For BMRB entry 17518: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 175.196 -1.029 RESID 421 (G): CA 45.259 45.259 44.945 0.314 RESID 422 (T): N 113.380 113.380 116.335 -2.955 RESID 422 (T): HA 4.348 4.348 4.153 0.195 RESID 422 (T): C 174.773 174.773 175.182 -0.409 RESID 422 (T): CA 61.357 61.357 63.545 -2.188 RESID 422 (T): CB 69.791 69.791 69.063 0.728 RESID 422 (T): H 8.099 8.099 8.449 -0.350 RESID 423 (G): N 113.124 113.124 109.666 3.458 RESID 423 (G): C 173.909 173.909 173.390 0.519 RESID 423 (G): CA 45.058 45.058 44.994 0.064 RESID 423 (G): H 8.770 8.770 8.210 0.560 RESID 424 (N): N 121.226 121.226 119.347 1.879 RESID 424 (N): HA 4.574 4.574 4.751 -0.177 RESID 424 (N): C 174.450 174.450 173.834 0.616 RESID 424 (N): CA 53.237 53.237 52.255 0.982 RESID 424 (N): CB 38.520 38.520 41.934 -3.414 RESID 424 (N): H 8.988 8.988 8.530 0.458 RESID 425 (K): N 119.587 119.587 120.420 -0.833 RESID 425 (K): HA 5.129 5.129 4.684 0.445 RESID 425 (K): C 176.281 176.281 174.658 1.623 RESID 425 (K): CA 54.394 54.394 55.284 -0.890 RESID 425 (K): CB 35.448 35.448 35.778 -0.330 RESID 425 (K): H 8.354 8.354 8.420 -0.066 RESID 426 (V): N 124.203 124.203 125.723 -1.520 RESID 426 (V): HA 4.462 4.462 4.865 -0.403 RESID 426 (V): C 174.564 174.564 174.740 -0.176 RESID 426 (V): CA 61.369 61.369 61.434 -0.065 RESID 426 (V): CB 34.432 34.432 34.903 -0.471 RESID 426 (V): H 8.774 8.774 8.990 -0.216 RESID 427 (T): N 125.363 125.363 124.370 0.993 RESID 427 (T): HA 5.326 5.326 5.424 -0.098 RESID 427 (T): C 173.108 173.108 173.281 -0.173 RESID 427 (T): CA 61.752 61.752 61.465 0.287 RESID 427 (T): CB 69.860 69.860 70.447 -0.587 RESID 427 (T): H 8.851 8.851 9.142 -0.291 RESID 428 (I): N 127.015 127.015 126.539 0.476 RESID 428 (I): HA 4.656 4.656 4.935 -0.279 RESID 428 (I): C 175.404 175.404 174.419 0.985 RESID 428 (I): CA 59.880 59.880 60.231 -0.351 RESID 428 (I): CB 43.191 43.191 41.920 1.271 RESID 428 (I): H 8.628 8.628 9.225 -0.597 RESID 429 (Y): HA 5.169 5.169 5.439 -0.270 RESID 429 (Y): C 174.161 174.161 175.012 -0.851 RESID 429 (Y): CA 57.251 57.251 54.320 2.931 RESID 429 (Y): CB 40.383 40.383 39.202 1.181 RESID 429 (Y): H 9.069 9.069 9.234 -0.165 RESID 430 (Y): N 125.905 125.905 126.341 -0.436 RESID 430 (Y): HA 4.990 4.990 5.694 -0.704 RESID 430 (Y): C 173.359 173.359 174.221 -0.862 RESID 430 (Y): CA 56.630 56.630 54.085 2.545 RESID 430 (Y): CB 42.942 42.942 42.084 0.858 RESID 430 (Y): H 9.500 9.500 8.908 0.592 RESID 431 (K): N 131.688 131.688 126.456 5.232 RESID 431 (K): HA 3.362 3.362 2.472 0.890 RESID 431 (K): C 172.929 172.929 174.729 -1.800 RESID 431 (K): CA 55.867 55.867 55.277 0.590 RESID 431 (K): CB 33.171 33.171 32.311 0.860 RESID 431 (K): H 8.410 8.410 8.207 0.203 RESID 432 (K): N 125.124 125.124 126.119 -0.995 RESID 432 (K): HA 3.872 3.872 3.796 0.076 RESID 432 (K): C 180.107 180.107 176.150 3.957 RESID 432 (K): CA 52.508 52.508 56.129 -3.621 RESID 432 (K): CB 31.654 31.654 32.069 -0.415 RESID 433 (G): N 112.761 112.761 112.073 0.688 RESID 433 (G): C 174.180 174.180 174.155 0.025 RESID 433 (G): CA 46.342 46.342 45.459 0.883 RESID 433 (G): H 7.585 7.585 8.304 -0.719 RESID 434 (F): N 121.529 121.529 118.458 3.071 RESID 434 (F): HA 4.691 4.691 4.628 0.063 RESID 434 (F): C 175.899 175.899 175.019 0.880 RESID 434 (F): CA 57.157 57.157 58.932 -1.775 RESID 434 (F): CB 38.472 38.472 40.359 -1.887 RESID 434 (F): H 8.454 8.454 8.077 0.377 RESID 435 (N): N 117.583 117.583 113.771 3.812 RESID 435 (N): HA 4.399 4.399 4.614 -0.215 RESID 435 (N): C 176.259 176.259 174.410 1.849 RESID 435 (N): CA 56.521 56.521 54.149 2.372 RESID 435 (N): CB 39.366 39.366 38.122 1.244 RESID 435 (N): H 8.513 8.513 8.658 -0.145 RESID 436 (S): N 112.889 112.889 116.855 -3.966 RESID 436 (S): HA 4.798 4.798 5.067 -0.269 RESID 436 (S): C 171.151 171.151 171.893 -0.742 RESID 436 (S): CA 53.721 53.721 56.472 -2.751 RESID 436 (S): CB 63.834 63.834 64.201 -0.367 RESID 436 (S): H 8.315 8.315 8.459 -0.144 RESID 437 (P): HA 4.562 4.562 4.204 0.358 RESID 437 (P): C 175.812 175.812 175.762 0.050 RESID 437 (P): CA 62.617 62.617 62.367 0.250 RESID 437 (P): CB 32.774 32.774 32.736 0.038 RESID 438 (Y): N 122.060 122.060 119.420 2.640 RESID 438 (Y): HA 4.830 4.830 4.866 -0.036 RESID 438 (Y): C 174.732 174.732 174.766 -0.034 RESID 438 (Y): CA 56.729 56.729 55.068 1.661 RESID 438 (Y): CB 40.758 40.758 40.801 -0.043 RESID 438 (Y): H 9.072 9.072 8.671 0.401 RESID 439 (I): N 118.018 118.018 120.507 -2.489 RESID 439 (I): HA 4.988 4.988 5.060 -0.072 RESID 439 (I): C 171.341 171.341 174.458 -3.117 RESID 439 (I): CA 58.573 58.573 59.223 -0.650 RESID 439 (I): CB 41.658 41.658 40.942 0.716 RESID 439 (I): H 9.164 9.164 9.195 -0.031 RESID 440 (H): N 133.346 133.346 130.628 2.718 RESID 440 (H): HA 5.375 5.375 4.794 0.581 RESID 440 (H): C 174.947 174.947 173.655 1.292 RESID 440 (H): CA 53.801 53.801 53.888 -0.087 RESID 440 (H): CB 35.001 35.001 31.422 3.579 RESID 440 (H): H 8.843 8.843 8.501 0.342 RESID 441 (Y): N 121.863 121.863 123.141 -1.278 RESID 441 (Y): HA 6.057 6.057 5.783 0.274 RESID 441 (Y): C 173.567 173.567 173.519 0.048 RESID 441 (Y): CA 56.693 56.693 54.943 1.750 RESID 441 (Y): CB 42.796 42.796 41.912 0.884 RESID 441 (Y): H 8.231 8.231 7.953 0.278 RESID 442 (R): N 116.788 116.788 121.031 -4.243 RESID 442 (R): HA 4.631 4.631 4.777 -0.146 RESID 442 (R): CA 52.360 52.360 52.645 -0.285 RESID 442 (R): CB 32.314 32.314 33.441 -1.127 RESID 442 (R): H 8.456 8.456 9.041 -0.585 RESID 443 (P): HA 4.507 4.507 4.501 0.006 RESID 443 (P): C 176.258 176.258 175.890 0.368 RESID 443 (P): CA 62.244 62.244 61.957 0.287 RESID 443 (P): CB 32.197 32.197 32.277 -0.080 RESID 444 (A): N 125.666 125.666 126.059 -0.393 RESID 444 (A): HA 3.958 3.958 3.919 0.039 RESID 444 (A): C 179.221 179.221 177.583 1.638 RESID 444 (A): CA 54.180 54.180 53.349 0.831 RESID 444 (A): CB 18.420 18.420 18.128 0.292 RESID 444 (A): H 8.230 8.230 8.260 -0.030 RESID 445 (G): N 112.217 112.217 110.025 2.192 RESID 445 (G): C 174.734 174.734 174.261 0.473 RESID 445 (G): CA 45.662 45.662 44.660 1.002 RESID 445 (G): H 8.591 8.591 8.124 0.467 RESID 446 (G): N 109.489 109.489 108.165 1.324 RESID 446 (G): C 173.379 173.379 172.669 0.710 RESID 446 (G): CA 44.117 44.117 43.963 0.154 RESID 446 (G): H 8.380 8.380 8.380 -0.000 RESID 447 (S): N 117.275 117.275 114.696 2.579 RESID 447 (S): HA 4.637 4.637 4.527 0.110 RESID 447 (S): C 173.759 173.759 173.711 0.048 RESID 447 (S): CA 57.410 57.410 57.589 -0.179 RESID 447 (S): CB 65.022 65.022 65.241 -0.219 RESID 447 (S): H 8.585 8.585 8.278 0.307 RESID 448 (W): N 123.426 123.426 122.416 1.010 RESID 448 (W): HA 4.393 4.393 4.517 -0.124 RESID 448 (W): C 178.997 178.997 177.357 1.640 RESID 448 (W): CA 58.166 58.166 57.839 0.327 RESID 448 (W): CB 30.606 30.606 30.038 0.568 RESID 448 (W): H 8.346 8.346 8.549 -0.203 RESID 449 (T): N 111.168 111.168 114.244 -3.076 RESID 449 (T): HA 3.978 3.978 4.390 -0.412 RESID 449 (T): C 174.707 174.707 173.804 0.903 RESID 449 (T): CA 61.317 61.317 61.439 -0.122 RESID 449 (T): CB 70.526 70.526 69.801 0.725 RESID 449 (T): H 7.888 7.888 8.502 -0.614 RESID 450 (A): N 122.982 122.982 124.326 -1.344 RESID 450 (A): HA 4.399 4.399 4.208 0.191 RESID 450 (A): C 178.443 178.443 176.492 1.951 RESID 450 (A): CA 51.884 51.884 51.770 0.114 RESID 450 (A): CB 18.061 18.061 18.035 0.026 RESID 450 (A): H 8.383 8.383 8.414 -0.031 RESID 451 (A): N 129.780 129.780 127.167 2.613 RESID 451 (A): HA 3.858 3.858 4.021 -0.163 RESID 451 (A): C 175.997 175.997 175.825 0.172 RESID 451 (A): CA 51.811 51.811 50.562 1.248 RESID 451 (A): CB 16.246 16.246 18.657 -2.411 RESID 451 (A): H 8.778 8.778 7.862 0.916 RESID 452 (P): HA 3.844 3.844 4.409 -0.565 RESID 452 (P): C 173.297 173.297 176.751 -3.454 RESID 452 (P): CA 63.732 63.732 62.339 1.393 RESID 452 (P): CB 33.646 33.646 32.197 1.449 RESID 453 (G): N 112.150 112.150 112.406 -0.256 RESID 453 (G): C 174.011 174.011 173.304 0.707 RESID 453 (G): CA 43.995 43.995 45.324 -1.329 RESID 453 (G): H 8.685 8.685 7.141 1.544 RESID 454 (V): N 123.276 123.276 119.355 3.921 RESID 454 (V): HA 4.346 4.346 4.185 0.161 RESID 454 (V): C 174.782 174.782 175.182 -0.400 RESID 454 (V): CA 60.959 60.959 59.934 1.025 RESID 454 (V): CB 34.857 34.857 35.305 -0.448 RESID 454 (V): H 9.287 9.287 8.509 0.778 RESID 455 (K): N 128.135 128.135 128.828 -0.693 RESID 455 (K): HA 3.061 3.061 4.515 -1.454 RESID 455 (K): C 176.438 176.438 176.210 0.228 RESID 455 (K): CA 57.223 57.223 57.423 -0.200 RESID 455 (K): CB 32.619 32.619 32.420 0.199 RESID 455 (K): H 8.443 8.443 8.447 -0.004 RESID 456 (M): N 124.850 124.850 127.533 -2.683 RESID 456 (M): HA 4.207 4.207 4.374 -0.167 RESID 456 (M): C 175.590 175.590 176.569 -0.979 RESID 456 (M): CA 56.409 56.409 56.980 -0.571 RESID 456 (M): CB 34.978 34.978 32.639 2.339 RESID 456 (M): H 8.121 8.121 8.442 -0.321 RESID 457 (Q): N 121.555 121.555 122.335 -0.780 RESID 457 (Q): HA 4.393 4.393 4.217 0.176 RESID 457 (Q): C 175.737 175.737 175.287 0.450 RESID 457 (Q): CA 54.783 54.783 56.672 -1.889 RESID 457 (Q): CB 30.307 30.307 29.162 1.145 RESID 457 (Q): H 8.441 8.441 8.881 -0.440 RESID 458 (D): N 121.629 121.629 117.475 4.154 RESID 458 (D): HA 4.731 4.731 4.731 -0.000 RESID 458 (D): C 176.733 176.733 175.167 1.566 RESID 458 (D): CA 56.257 56.257 53.919 2.338 RESID 458 (D): CB 40.358 40.358 40.975 -0.617 RESID 458 (D): H 8.720 8.720 8.483 0.237 RESID 459 (A): N 122.646 122.646 125.210 -2.564 RESID 459 (A): HA 4.292 4.292 4.628 -0.336 RESID 459 (A): C 175.201 175.201 177.769 -2.568 RESID 459 (A): CA 50.556 50.556 50.129 0.427 RESID 459 (A): CB 21.948 21.948 19.812 2.136 RESID 459 (A): H 8.423 8.423 8.749 -0.326 RESID 460 (E): N 120.190 120.190 126.290 -6.100 RESID 460 (E): HA 4.307 4.307 3.921 0.386 RESID 460 (E): C 174.722 174.722 177.738 -3.016 RESID 460 (E): CA 57.519 57.519 58.399 -0.880 RESID 460 (E): CB 27.336 27.336 29.132 -1.796 RESID 460 (E): H 10.341 10.341 8.877 1.464 RESID 461 (I): N 119.473 119.473 118.367 1.106 RESID 461 (I): HA 4.311 4.311 3.663 0.648 RESID 461 (I): C 174.959 174.959 176.308 -1.349 RESID 461 (I): CA 58.966 58.966 63.436 -4.470 RESID 461 (I): CB 39.745 39.745 37.042 2.703 RESID 461 (I): H 6.466 6.466 7.789 -1.323 RESID 462 (S): N 121.292 121.292 111.169 10.123 RESID 462 (S): HA 4.297 4.297 4.490 -0.193 RESID 462 (S): C 175.624 175.624 173.949 1.675 RESID 462 (S): CA 60.112 60.112 58.651 1.461 RESID 462 (S): CB 63.116 63.116 63.063 0.053 RESID 462 (S): H 8.584 8.584 7.598 0.986 RESID 463 (G): N 111.896 111.896 107.688 4.208 RESID 463 (G): C 173.823 173.823 172.787 1.036 RESID 463 (G): CA 44.879 44.879 45.464 -0.585 RESID 463 (G): H 8.623 8.623 7.963 0.660 RESID 464 (Y): N 116.379 116.379 119.801 -3.422 RESID 464 (Y): HA 5.698 5.698 4.746 0.952 RESID 464 (Y): C 175.693 175.693 173.345 2.348 RESID 464 (Y): CA 56.612 56.612 56.497 0.115 RESID 464 (Y): CB 41.924 41.924 42.495 -0.570 RESID 464 (Y): H 7.803 7.803 8.083 -0.280 RESID 465 (A): N 126.206 126.206 119.945 6.261 RESID 465 (A): HA 5.337 5.337 5.366 -0.029 RESID 465 (A): C 176.129 176.129 175.655 0.474 RESID 465 (A): CA 50.456 50.456 49.831 0.625 RESID 465 (A): CB 24.346 24.346 22.249 2.097 RESID 465 (A): H 9.910 9.910 9.170 0.740 RESID 466 (K): N 120.226 120.226 120.000 0.226 RESID 466 (K): HA 5.672 5.672 5.384 0.288 RESID 466 (K): C 173.880 173.880 174.792 -0.912 RESID 466 (K): CA 55.406 55.406 55.264 0.142 RESID 466 (K): CB 37.160 37.160 36.709 0.451 RESID 466 (K): H 9.373 9.373 8.391 0.982 RESID 467 (I): N 120.505 120.505 121.514 -1.009 RESID 467 (I): HA 4.403 4.403 4.555 -0.152 RESID 467 (I): C 171.247 171.247 173.442 -2.195 RESID 467 (I): CA 60.382 60.382 60.851 -0.469 RESID 467 (I): CB 42.534 42.534 42.680 -0.146 RESID 467 (I): H 8.085 8.085 8.858 -0.773 RESID 468 (T): N 122.247 122.247 125.487 -3.240 RESID 468 (T): HA 5.301 5.301 5.373 -0.072 RESID 468 (T): C 173.694 173.694 173.333 0.361 RESID 468 (T): CA 61.871 61.871 61.225 0.646 RESID 468 (T): CB 70.649 70.649 70.600 0.049 RESID 468 (T): H 7.954 7.954 8.354 -0.400 RESID 469 (V): N 126.076 126.076 125.189 0.887 RESID 469 (V): HA 4.111 4.111 4.110 0.001 RESID 469 (V): C 173.826 173.826 174.093 -0.267 RESID 469 (V): CA 60.199 60.199 59.573 0.626 RESID 469 (V): CB 35.049 35.049 34.773 0.276 RESID 469 (V): H 9.242 9.242 9.042 0.200 RESID 470 (D): N 126.346 126.346 125.276 1.070 RESID 470 (D): HA 4.913 4.913 4.766 0.147 RESID 470 (D): C 177.013 177.013 176.207 0.806 RESID 470 (D): CA 53.014 53.014 53.659 -0.645 RESID 470 (D): CB 41.919 41.919 42.051 -0.132 RESID 470 (D): H 8.476 8.476 8.544 -0.068 RESID 471 (I): N 118.935 118.935 117.392 1.543 RESID 471 (I): HA 4.538 4.538 4.594 -0.056 RESID 471 (I): C 176.991 176.991 176.118 0.873 RESID 471 (I): CA 59.992 59.992 59.708 0.284 RESID 471 (I): CB 38.002 38.002 38.973 -0.971 RESID 471 (I): H 8.728 8.728 8.252 0.476 RESID 472 (G): N 114.498 114.498 110.235 4.263 RESID 472 (G): C 174.971 174.971 174.132 0.839 RESID 472 (G): CA 47.668 47.668 46.837 0.831 RESID 472 (G): H 9.078 9.078 9.498 -0.420 RESID 473 (S): N 120.546 120.546 116.455 4.091 RESID 473 (S): HA 4.426 4.426 4.250 0.176 RESID 473 (S): C 174.975 174.975 172.825 2.150 RESID 473 (S): CA 58.417 58.417 58.298 0.118 RESID 473 (S): CB 63.632 63.632 63.612 0.020 RESID 473 (S): H 8.808 8.808 8.588 0.220 RESID 474 (A): N 125.402 125.402 124.325 1.077 RESID 474 (A): HA 4.366 4.366 4.737 -0.371 RESID 474 (A): C 176.116 176.116 176.174 -0.058 RESID 474 (A): CA 52.372 52.372 51.133 1.239 RESID 474 (A): CB 20.315 20.315 20.828 -0.513 RESID 474 (A): H 7.738 7.738 8.067 -0.329 RESID 475 (S): N 110.149 110.149 116.887 -6.738 RESID 475 (S): HA 4.539 4.539 4.412 0.127 RESID 475 (S): C 173.662 173.662 173.797 -0.135 RESID 475 (S): CA 58.121 58.121 60.054 -1.933 RESID 475 (S): CB 65.000 65.000 63.692 1.308 RESID 475 (S): H 8.756 8.756 8.692 0.064 RESID 476 (Q): N 117.023 117.023 116.452 0.571 RESID 476 (Q): HA 5.058 5.058 4.715 0.343 RESID 476 (Q): C 173.042 173.042 173.276 -0.234 RESID 476 (Q): CA 54.224 54.224 55.128 -0.904 RESID 476 (Q): CB 33.609 33.609 33.693 -0.084 RESID 476 (Q): H 7.139 7.139 7.433 -0.294 RESID 477 (L): N 121.156 121.156 121.148 0.008 RESID 477 (L): HA 4.746 4.746 5.001 -0.255 RESID 477 (L): C 173.922 173.922 174.133 -0.211 RESID 477 (L): CA 53.508 53.508 54.237 -0.729 RESID 477 (L): CB 47.280 47.280 46.679 0.601 RESID 477 (L): H 9.149 9.149 9.294 -0.145 RESID 478 (E): N 126.375 126.375 123.651 2.724 RESID 478 (E): HA 5.356 5.356 4.969 0.387 RESID 478 (E): C 175.481 175.481 175.298 0.183 RESID 478 (E): CA 54.597 54.597 55.168 -0.571 RESID 478 (E): CB 32.759 32.759 32.751 0.008 RESID 478 (E): H 8.558 8.558 9.045 -0.487 RESID 479 (A): N 124.321 124.321 124.842 -0.521 RESID 479 (A): HA 5.792 5.792 5.723 0.069 RESID 479 (A): C 174.955 174.955 175.254 -0.299 RESID 479 (A): CA 51.141 51.141 50.607 0.534 RESID 479 (A): CB 25.094 25.094 23.749 1.345 RESID 479 (A): H 9.614 9.614 8.446 1.168 RESID 480 (A): N 120.954 120.954 121.420 -0.466 RESID 480 (A): HA 4.794 4.794 4.897 -0.103 RESID 480 (A): C 174.782 174.782 174.972 -0.190 RESID 480 (A): CA 51.257 51.257 51.189 0.068 RESID 480 (A): CB 23.214 23.214 22.470 0.744 RESID 480 (A): H 9.346 9.346 8.514 0.832 RESID 481 (F): N 117.021 117.021 122.493 -5.472 RESID 481 (F): HA 5.884 5.884 4.972 0.912 RESID 481 (F): C 175.044 175.044 173.284 1.760 RESID 481 (F): CA 56.588 56.588 55.109 1.479 RESID 481 (F): CB 43.263 43.263 42.626 0.637 RESID 481 (F): H 8.351 8.351 8.916 -0.565 RESID 482 (N): N 116.362 116.362 123.056 -6.694 RESID 482 (N): HA 5.108 5.108 4.488 0.620 RESID 482 (N): C 172.088 172.088 174.076 -1.988 RESID 482 (N): CA 53.710 53.710 52.168 1.542 RESID 482 (N): CB 41.348 41.348 41.873 -0.525 RESID 482 (N): H 9.077 9.077 8.390 0.687 RESID 483 (D): N 118.002 118.002 121.322 -3.320 RESID 483 (D): HA 4.184 4.184 3.903 0.281 RESID 483 (D): C 177.271 177.271 176.966 0.305 RESID 483 (D): CA 52.301 52.301 53.920 -1.619 RESID 483 (D): CB 40.887 40.887 39.499 1.388 RESID 483 (D): H 7.482 7.482 8.055 -0.573 RESID 484 (G): N 110.602 110.602 108.184 2.418 RESID 484 (G): C 173.156 173.156 174.165 -1.009 RESID 484 (G): CA 45.615 45.615 45.401 0.214 RESID 484 (G): H 8.696 8.696 7.688 1.008 RESID 485 (N): N 120.867 120.867 118.914 1.953 RESID 485 (N): HA 4.704 4.704 4.596 0.108 RESID 485 (N): C 174.442 174.442 174.884 -0.442 RESID 485 (N): CA 52.311 52.311 55.234 -2.923 RESID 485 (N): CB 39.491 39.491 39.018 0.473 RESID 485 (N): H 8.371 8.371 8.349 0.022 RESID 486 (N): N 113.518 113.518 114.969 -1.451 RESID 486 (N): HA 4.178 4.178 4.919 -0.741 RESID 486 (N): C 173.845 173.845 173.558 0.287 RESID 486 (N): CA 54.486 54.486 52.999 1.487 RESID 486 (N): CB 38.267 38.267 40.747 -2.480 RESID 486 (N): H 8.700 8.700 8.384 0.316 RESID 487 (N): N 118.464 118.464 120.007 -1.543 RESID 487 (N): HA 5.058 5.058 5.139 -0.081 RESID 487 (N): C 173.449 173.449 173.513 -0.064 RESID 487 (N): CA 53.268 53.268 52.812 0.456 RESID 487 (N): CB 38.813 38.813 40.474 -1.661 RESID 487 (N): H 7.975 7.975 8.687 -0.712 RESID 488 (W): N 120.817 120.817 122.132 -1.315 RESID 488 (W): HA 4.822 4.822 5.007 -0.185 RESID 488 (W): C 176.268 176.268 175.612 0.656 RESID 488 (W): CA 57.178 57.178 55.374 1.804 RESID 488 (W): CB 32.331 32.331 31.831 0.501 RESID 488 (W): H 8.771 8.771 8.632 0.139 RESID 489 (D): N 122.179 122.179 119.655 2.524 RESID 489 (D): HA 5.196 5.196 4.992 0.204 RESID 489 (D): C 175.441 175.441 174.212 1.229 RESID 489 (D): CA 53.345 53.345 54.804 -1.460 RESID 489 (D): CB 41.968 41.968 43.318 -1.350 RESID 489 (D): H 9.795 9.795 9.088 0.707 RESID 490 (S): N 117.314 117.314 118.982 -1.668 RESID 490 (S): HA 5.084 5.084 4.473 0.611 RESID 490 (S): C 175.277 175.277 173.791 1.486 RESID 490 (S): CA 56.099 56.099 57.065 -0.966 RESID 490 (S): CB 66.550 66.550 65.387 1.163 RESID 490 (S): H 9.238 9.238 8.449 0.789 RESID 491 (N): N 122.911 122.911 125.803 -2.892 RESID 491 (N): HA 4.367 4.367 3.862 0.505 RESID 491 (N): C 176.857 176.857 175.021 1.836 RESID 491 (N): CA 53.192 53.192 54.142 -0.950 RESID 491 (N): CB 35.574 35.574 37.683 -2.109 RESID 491 (N): H 8.536 8.536 7.382 1.154 RESID 492 (N): N 116.146 116.146 113.980 2.166 RESID 492 (N): HA 4.385 4.385 4.444 -0.059 RESID 492 (N): C 176.335 176.335 174.285 2.050 RESID 492 (N): CA 54.488 54.488 55.873 -1.385 RESID 492 (N): CB 37.331 37.331 37.887 -0.556 RESID 492 (N): H 9.086 9.086 8.661 0.425 RESID 493 (T): N 110.420 110.420 113.636 -3.216 RESID 493 (T): HA 3.779 3.779 4.300 -0.521 RESID 493 (T): C 173.194 173.194 173.112 0.082 RESID 493 (T): CA 65.027 65.027 63.002 2.025 RESID 493 (T): CB 69.730 69.730 68.709 1.021 RESID 493 (T): H 7.782 7.782 7.784 -0.002 RESID 494 (K): N 121.968 121.968 120.622 1.346 RESID 494 (K): HA 4.067 4.067 4.434 -0.367 RESID 494 (K): C 177.470 177.470 174.110 3.360 RESID 494 (K): CA 58.009 58.009 56.575 1.434 RESID 494 (K): CB 32.586 32.586 35.446 -2.860 RESID 494 (K): H 7.652 7.652 8.628 -0.976 RESID 495 (N): N 108.525 108.525 114.162 -5.637 RESID 495 (N): HA 3.930 3.930 4.527 -0.597 RESID 495 (N): C 172.085 172.085 173.581 -1.496 RESID 495 (N): CA 54.413 54.413 53.004 1.409 RESID 495 (N): CB 39.048 39.048 38.731 0.317 RESID 495 (N): H 8.197 8.197 7.707 0.490 RESID 496 (Y): N 118.076 118.076 121.431 -3.355 RESID 496 (Y): HA 4.793 4.793 4.601 0.192 RESID 496 (Y): C 175.074 175.074 175.549 -0.475 RESID 496 (Y): CA 57.671 57.671 58.056 -0.385 RESID 496 (Y): CB 41.785 41.785 39.945 1.840 RESID 496 (Y): H 9.133 9.133 8.520 0.613 RESID 497 (S): N 116.400 116.400 114.911 1.489 RESID 497 (S): HA 5.345 5.345 4.602 0.743 RESID 497 (S): C 173.130 173.130 172.944 0.186 RESID 497 (S): CA 57.191 57.191 56.789 0.402 RESID 497 (S): CB 64.293 64.293 64.576 -0.283 RESID 497 (S): H 8.204 8.204 8.147 0.057 RESID 498 (F): N 123.023 123.023 124.860 -1.837 RESID 498 (F): HA 4.810 4.810 4.890 -0.080 RESID 498 (F): C 175.275 175.275 174.334 0.941 RESID 498 (F): CA 57.007 57.007 56.376 0.631 RESID 498 (F): CB 42.989 42.989 43.803 -0.814 RESID 498 (F): H 9.054 9.054 9.266 -0.212 RESID 499 (S): N 117.002 117.002 116.108 0.894 RESID 499 (S): HA 4.997 4.997 4.838 0.159 RESID 499 (S): C 173.356 173.356 174.746 -1.390 RESID 499 (S): CA 57.357 57.357 57.016 0.341 RESID 499 (S): CB 65.301 65.301 65.100 0.201 RESID 499 (S): H 8.804 8.804 8.513 0.291 RESID 500 (T): N 112.529 112.529 114.322 -1.793 RESID 500 (T): HA 3.820 3.820 3.936 -0.116 RESID 500 (T): C 174.378 174.378 175.337 -0.959 RESID 500 (T): CA 64.220 64.220 63.581 0.639 RESID 500 (T): CB 69.475 69.475 69.020 0.455 RESID 500 (T): H 7.559 7.559 8.323 -0.764 RESID 501 (G): N 112.234 112.234 113.524 -1.290 RESID 501 (G): C 174.342 174.342 172.343 1.999 RESID 501 (G): CA 43.795 43.795 44.724 -0.929 RESID 501 (G): H 8.409 8.409 8.480 -0.071 RESID 502 (T): N 120.411 120.411 118.488 1.923 RESID 502 (T): HA 5.487 5.487 5.150 0.337 RESID 502 (T): C 174.798 174.798 173.313 1.485 RESID 502 (T): CA 62.497 62.497 60.878 1.619 RESID 502 (T): CB 69.978 69.978 71.199 -1.221 RESID 502 (T): H 8.729 8.729 8.148 0.581 RESID 503 (S): N 123.023 123.023 120.704 2.319 RESID 503 (S): HA 5.409 5.409 5.099 0.310 RESID 503 (S): C 171.976 171.976 173.126 -1.150 RESID 503 (S): CA 58.675 58.675 56.775 1.900 RESID 503 (S): CB 67.607 67.607 66.216 1.391 RESID 503 (S): H 9.121 9.121 9.104 0.017 RESID 504 (T): N 118.388 118.388 118.389 -0.001 RESID 504 (T): HA 5.241 5.241 5.084 0.157 RESID 504 (T): C 172.930 172.930 172.762 0.168 RESID 504 (T): CA 62.672 62.672 62.194 0.478 RESID 504 (T): CB 70.641 70.641 71.242 -0.601 RESID 504 (T): H 9.445 9.445 8.613 0.832 RESID 505 (Y): N 129.195 129.195 128.965 0.230 RESID 505 (Y): HA 5.109 5.109 5.408 -0.299 RESID 505 (Y): C 173.063 173.063 173.769 -0.706 RESID 505 (Y): CA 57.280 57.280 55.911 1.369 RESID 505 (Y): CB 41.660 41.660 41.730 -0.070 RESID 505 (Y): H 9.858 9.858 9.684 0.174 RESID 506 (T): N 124.861 124.861 122.861 2.000 RESID 506 (T): HA 4.288 4.288 4.813 -0.525 RESID 506 (T): C 171.472 171.472 171.699 -0.227 RESID 506 (T): CA 58.917 58.917 58.962 -0.045 RESID 506 (T): CB 70.055 70.055 71.003 -0.948 RESID 506 (T): H 7.906 7.906 8.656 -0.750 RESID 507 (P): HA 4.006 4.006 4.389 -0.383 RESID 507 (P): C 176.975 176.975 176.876 0.099 RESID 507 (P): CA 62.998 62.998 62.118 0.880 RESID 507 (P): CB 32.374 32.374 32.489 -0.114 RESID 508 (G): N 108.823 108.823 109.149 -0.326 RESID 508 (G): C 173.757 173.757 174.441 -0.684 RESID 508 (G): CA 44.078 44.078 44.915 -0.837 RESID 508 (G): H 8.294 8.294 8.670 -0.376 RESID 509 (N): N 117.850 117.850 124.798 -6.948 RESID 509 (N): HA 4.723 4.723 4.545 0.178 RESID 509 (N): C 176.078 176.078 174.651 1.427 RESID 509 (N): CA 52.906 52.906 54.249 -1.343 RESID 509 (N): CB 39.922 39.922 37.740 2.182 RESID 509 (N): H 8.434 8.434 8.413 0.021 RESID 510 (S): N 114.973 114.973 115.224 -0.251 RESID 510 (S): HA 4.133 4.133 4.418 -0.285 RESID 510 (S): C 174.773 174.773 174.335 0.438 RESID 510 (S): CA 58.662 58.662 58.418 0.244 RESID 510 (S): CB 62.209 62.209 63.459 -1.250 RESID 510 (S): H 8.819 8.819 8.793 0.026 RESID 511 (G): N 108.552 108.552 110.211 -1.659 RESID 511 (G): C 174.613 174.613 173.127 1.486 RESID 511 (G): CA 45.263 45.263 45.361 -0.098 RESID 511 (G): H 8.472 8.472 8.351 0.121 RESID 512 (N): N 119.035 119.035 119.638 -0.603 RESID 512 (N): HA 4.770 4.770 4.859 -0.089 RESID 512 (N): C 174.627 174.627 174.552 0.075 RESID 512 (N): CA 52.833 52.833 52.851 -0.018 RESID 512 (N): CB 39.771 39.771 40.258 -0.487 RESID 512 (N): H 7.985 7.985 7.816 0.169 RESID 513 (A): N 123.854 123.854 124.157 -0.303 RESID 513 (A): HA 4.604 4.604 4.630 -0.026 RESID 513 (A): C 178.511 178.511 176.985 1.526 RESID 513 (A): CA 52.699 52.699 51.239 1.460 RESID 513 (A): CB 20.408 20.408 18.440 1.968 RESID 513 (A): H 8.442 8.442 8.644 -0.202 RESID 514 (G): N 108.880 108.880 110.831 -1.951 RESID 514 (G): C 173.104 173.104 174.386 -1.282 RESID 514 (G): CA 44.895 44.895 45.174 -0.279 RESID 514 (G): H 8.353 8.353 8.161 0.192 RESID 515 (T): N 110.444 110.444 116.960 -6.516 RESID 515 (T): HA 4.504 4.504 4.606 -0.102 RESID 515 (T): C 173.214 173.214 174.024 -0.810 RESID 515 (T): CA 60.947 60.947 61.044 -0.097 RESID 515 (T): CB 72.111 72.111 70.533 1.578 RESID 515 (T): H 7.839 7.839 8.430 -0.591 RESID 516 (I): N 126.770 126.770 124.780 1.990 RESID 516 (I): HA 4.971 4.971 5.247 -0.276 RESID 516 (I): C 176.061 176.061 175.790 0.271 RESID 516 (I): CA 61.045 61.045 59.514 1.530 RESID 516 (I): CB 40.742 40.742 41.095 -0.353 RESID 516 (I): H 8.733 8.733 8.515 0.218 RESID 517 (T): N 121.307 121.307 120.261 1.046 RESID 517 (T): HA 4.693 4.693 4.675 0.018 RESID 517 (T): C 173.622 173.622 173.606 0.016 RESID 517 (T): CA 59.692 59.692 59.811 -0.119 RESID 517 (T): CB 71.290 71.290 70.799 0.491 RESID 517 (T): H 9.270 9.270 8.988 0.282 RESID 518 (S): N 118.544 118.544 119.425 -0.881 RESID 518 (S): HA 4.548 4.548 4.542 0.006 RESID 518 (S): C 175.405 175.405 173.870 1.535 RESID 518 (S): CA 59.662 59.662 58.527 1.135 RESID 518 (S): CB 63.836 63.836 62.493 1.343 RESID 518 (S): H 8.667 8.667 8.565 0.102 RESID 519 (G): N 113.982 113.982 110.982 3.000 RESID 519 (G): C 171.714 171.714 172.614 -0.900 RESID 519 (G): CA 44.073 44.073 44.351 -0.278 RESID 519 (G): H 8.443 8.443 7.471 0.972 RESID 520 (A): N 120.741 120.741 125.511 -4.770 RESID 520 (A): HA 3.607 3.607 4.594 -0.987 RESID 520 (A): CA 49.463 49.463 50.958 -1.495 RESID 520 (A): CB 18.131 18.131 19.395 -1.264 RESID 520 (A): H 7.908 7.908 8.196 -0.288 RESID 521 (P): HA 4.042 4.042 4.368 -0.326 RESID 521 (P): C 175.467 175.467 176.497 -1.030 RESID 521 (P): CA 62.698 62.698 62.711 -0.013 RESID 521 (P): CB 31.864 31.864 32.305 -0.441 RESID 522 (A): N 122.930 122.930 125.763 -2.833 RESID 522 (A): HA 4.113 4.113 4.423 -0.310 RESID 522 (A): C 177.009 177.009 177.351 -0.342 RESID 522 (A): CA 51.956 51.956 51.688 0.269 RESID 522 (A): CB 19.689 19.689 18.011 1.678 RESID 522 (A): H 7.993 7.993 8.468 -0.475 N HA C CA CB H RESID 422 (T): -2.955 0.195 -0.409 -2.188 0.728 -0.350 RESID 423 (G): 3.458 ----- 0.519 0.064 ----- 0.560 RESID 424 (N): 1.879 -0.177 0.616 0.982 -3.414 0.458 RESID 425 (K): -0.833 0.445 1.623 -0.890 -0.330 -0.066 RESID 426 (V): -1.520 -0.403 -0.176 -0.065 -0.471 -0.216 RESID 427 (T): 0.993 -0.098 -0.173 0.287 -0.587 -0.291 RESID 428 (I): 0.476 -0.279 0.985 -0.351 1.271 -0.597 RESID 429 (Y): ----- -0.270 -0.851 2.931 1.181 -0.165 RESID 430 (Y): -0.436 -0.704 -0.862 2.545 0.858 0.592 RESID 431 (K): 5.232 0.890 -1.800 0.590 0.860 0.203 RESID 432 (K): -0.995 0.076 3.957 -3.621 -0.415 ----- RESID 433 (G): 0.688 ----- 0.025 0.883 ----- -0.719 RESID 434 (F): 3.071 0.063 0.880 -1.775 -1.887 0.377 RESID 435 (N): 3.812 -0.215 1.849 2.372 1.244 -0.145 RESID 436 (S): -3.966 -0.269 -0.742 -2.751 -0.367 -0.144 RESID 437 (P): ----- 0.358 0.050 0.250 0.038 ----- RESID 438 (Y): 2.640 -0.036 -0.034 1.661 -0.043 0.401 RESID 439 (I): -2.489 -0.072 -3.117 -0.650 0.716 -0.031 RESID 440 (H): 2.718 0.581 1.292 -0.087 3.579 0.342 RESID 441 (Y): -1.278 0.274 0.048 1.750 0.884 0.278 RESID 442 (R): -4.243 -0.146 ----- -0.285 -1.127 -0.585 RESID 443 (P): ----- 0.006 0.368 0.287 -0.080 ----- RESID 444 (A): -0.393 0.039 1.638 0.831 0.292 -0.030 RESID 445 (G): 2.192 ----- 0.473 1.002 ----- 0.467 RESID 446 (G): 1.324 ----- 0.710 0.154 ----- -0.000 RESID 447 (S): 2.579 0.110 0.048 -0.179 -0.219 0.307 RESID 448 (W): 1.010 -0.124 1.640 0.327 0.568 -0.203 RESID 449 (T): -3.076 -0.412 0.903 -0.122 0.725 -0.614 RESID 450 (A): -1.344 0.191 1.951 0.114 0.026 -0.031 RESID 451 (A): 2.613 -0.163 0.172 1.248 -2.411 0.916 RESID 452 (P): ----- -0.565 -3.454 1.393 1.449 ----- RESID 453 (G): -0.256 ----- 0.707 -1.329 ----- 1.544 RESID 454 (V): 3.921 0.161 -0.400 1.025 -0.448 0.778 RESID 455 (K): -0.693 -1.454 0.228 -0.200 0.199 -0.004 RESID 456 (M): -2.683 -0.167 -0.979 -0.571 2.339 -0.321 RESID 457 (Q): -0.780 0.176 0.450 -1.889 1.145 -0.440 RESID 458 (D): 4.154 -0.000 1.566 2.338 -0.617 0.237 RESID 459 (A): -2.564 -0.336 -2.568 0.427 2.136 -0.326 RESID 460 (E): -6.100 0.386 -3.016 -0.880 -1.796 1.464 RESID 461 (I): 1.106 0.648 -1.349 -4.470 2.703 -1.323 RESID 462 (S): 10.123 -0.193 1.675 1.461 0.053 0.986 RESID 463 (G): 4.208 ----- 1.036 -0.585 ----- 0.660 RESID 464 (Y): -3.422 0.952 2.348 0.115 -0.570 -0.280 RESID 465 (A): 6.261 -0.029 0.474 0.625 2.097 0.740 RESID 466 (K): 0.226 0.288 -0.912 0.142 0.451 0.982 RESID 467 (I): -1.009 -0.152 -2.195 -0.469 -0.146 -0.773 RESID 468 (T): -3.240 -0.072 0.361 0.646 0.049 -0.400 RESID 469 (V): 0.887 0.001 -0.267 0.626 0.276 0.200 RESID 470 (D): 1.070 0.147 0.806 -0.645 -0.132 -0.068 RESID 471 (I): 1.543 -0.056 0.873 0.284 -0.971 0.476 RESID 472 (G): 4.263 ----- 0.839 0.831 ----- -0.420 RESID 473 (S): 4.091 0.176 2.150 0.118 0.020 0.220 RESID 474 (A): 1.077 -0.371 -0.058 1.239 -0.513 -0.329 RESID 475 (S): -6.738 0.127 -0.135 -1.933 1.308 0.064 RESID 476 (Q): 0.571 0.343 -0.234 -0.904 -0.084 -0.294 RESID 477 (L): 0.008 -0.255 -0.211 -0.729 0.601 -0.145 RESID 478 (E): 2.724 0.387 0.183 -0.571 0.008 -0.487 RESID 479 (A): -0.521 0.069 -0.299 0.534 1.345 1.168 RESID 480 (A): -0.466 -0.103 -0.190 0.068 0.744 0.832 RESID 481 (F): -5.472 0.912 1.760 1.479 0.637 -0.565 RESID 482 (N): -6.694 0.620 -1.988 1.542 -0.525 0.687 RESID 483 (D): -3.320 0.281 0.305 -1.619 1.388 -0.573 RESID 484 (G): 2.418 ----- -1.009 0.214 ----- 1.008 RESID 485 (N): 1.953 0.108 -0.442 -2.923 0.473 0.022 RESID 486 (N): -1.451 -0.741 0.287 1.487 -2.480 0.316 RESID 487 (N): -1.543 -0.081 -0.064 0.456 -1.661 -0.712 RESID 488 (W): -1.315 -0.185 0.656 1.804 0.501 0.139 RESID 489 (D): 2.524 0.204 1.229 -1.460 -1.350 0.707 RESID 490 (S): -1.668 0.611 1.486 -0.966 1.163 0.789 RESID 491 (N): -2.892 0.505 1.836 -0.950 -2.109 1.154 RESID 492 (N): 2.166 -0.059 2.050 -1.385 -0.556 0.425 RESID 493 (T): -3.216 -0.521 0.082 2.025 1.021 -0.002 RESID 494 (K): 1.346 -0.367 3.360 1.434 -2.860 -0.976 RESID 495 (N): -5.637 -0.597 -1.496 1.409 0.317 0.490 RESID 496 (Y): -3.355 0.192 -0.475 -0.385 1.840 0.613 RESID 497 (S): 1.489 0.743 0.186 0.402 -0.283 0.057 RESID 498 (F): -1.837 -0.080 0.941 0.631 -0.814 -0.212 RESID 499 (S): 0.894 0.159 -1.390 0.341 0.201 0.291 RESID 500 (T): -1.793 -0.116 -0.959 0.639 0.455 -0.764 RESID 501 (G): -1.290 ----- 1.999 -0.929 ----- -0.071 RESID 502 (T): 1.923 0.337 1.485 1.619 -1.221 0.581 RESID 503 (S): 2.319 0.310 -1.150 1.900 1.391 0.017 RESID 504 (T): -0.001 0.157 0.168 0.478 -0.601 0.832 RESID 505 (Y): 0.230 -0.299 -0.706 1.369 -0.070 0.174 RESID 506 (T): 2.000 -0.525 -0.227 -0.045 -0.948 -0.750 RESID 507 (P): ----- -0.383 0.099 0.880 -0.114 ----- RESID 508 (G): -0.326 ----- -0.684 -0.837 ----- -0.376 RESID 509 (N): -6.948 0.178 1.427 -1.343 2.182 0.021 RESID 510 (S): -0.251 -0.285 0.438 0.244 -1.250 0.026 RESID 511 (G): -1.659 ----- 1.486 -0.098 ----- 0.121 RESID 512 (N): -0.603 -0.089 0.075 -0.018 -0.487 0.169 RESID 513 (A): -0.303 -0.026 1.526 1.460 1.968 -0.202 RESID 514 (G): -1.951 ----- -1.282 -0.279 ----- 0.192 RESID 515 (T): -6.516 -0.102 -0.810 -0.097 1.578 -0.591 RESID 516 (I): 1.990 -0.276 0.271 1.530 -0.353 0.218 RESID 517 (T): 1.046 0.018 0.016 -0.119 0.491 0.282 RESID 518 (S): -0.881 0.006 1.535 1.135 1.343 0.102 RESID 519 (G): 3.000 ----- -0.900 -0.278 ----- 0.972 RESID 520 (A): -4.770 -0.987 ----- -1.495 -1.264 -0.288 RESID 521 (P): ----- -0.326 -1.030 -0.013 -0.441 ----- RESID 522 (A): -2.833 -0.310 -0.342 0.269 1.678 -0.475 DATA CS_STAT_INFO N RMS: 3.043 ppm Count: 95 Average Difference: 0.151 +/- 3.055 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 114 Average Difference: -0.017 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.300 ppm Count: 100 Average Difference: -0.177 +/- 1.294 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 102 Average Difference: -0.116 +/- 1.282 ppm DATA CS_STAT_INFO CB RMS: 1.253 ppm Count: 88 Average Difference: -0.142 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 95 Average Difference: -0.098 +/- 0.556 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 174.676 -0.509 RESID 421 (G): CA 45.259 45.259 44.842 0.417 RESID 422 (T): N 113.380 113.380 120.978 -7.598 RESID 422 (T): HA 4.348 4.348 4.194 0.154 RESID 422 (T): C 174.773 174.773 174.261 0.512 RESID 422 (T): CA 61.357 61.357 64.043 -2.686 RESID 422 (T): CB 69.791 69.791 68.585 1.206 RESID 422 (T): H 8.099 8.099 8.228 -0.129 RESID 423 (G): N 113.124 113.124 115.208 -2.084 RESID 423 (G): C 173.909 173.909 172.739 1.170 RESID 423 (G): CA 45.058 45.058 45.131 -0.073 RESID 423 (G): H 8.770 8.770 8.002 0.768 RESID 424 (N): N 121.226 121.226 119.373 1.853 RESID 424 (N): HA 4.574 4.574 4.949 -0.375 RESID 424 (N): C 174.450 174.450 174.166 0.284 RESID 424 (N): CA 53.237 53.237 53.093 0.144 RESID 424 (N): CB 38.520 38.520 40.065 -1.545 RESID 424 (N): H 8.988 8.988 8.503 0.485 RESID 425 (K): N 119.587 119.587 119.923 -0.336 RESID 425 (K): HA 5.129 5.129 4.582 0.547 RESID 425 (K): C 176.281 176.281 174.772 1.509 RESID 425 (K): CA 54.394 54.394 55.064 -0.670 RESID 425 (K): CB 35.448 35.448 36.137 -0.689 RESID 425 (K): H 8.354 8.354 8.344 0.010 RESID 426 (V): N 124.203 124.203 122.080 2.123 RESID 426 (V): HA 4.462 4.462 4.986 -0.524 RESID 426 (V): C 174.564 174.564 174.783 -0.219 RESID 426 (V): CA 61.369 61.369 60.733 0.636 RESID 426 (V): CB 34.432 34.432 34.489 -0.057 RESID 426 (V): H 8.774 8.774 8.906 -0.132 RESID 427 (T): N 125.363 125.363 123.990 1.373 RESID 427 (T): HA 5.326 5.326 5.084 0.242 RESID 427 (T): C 173.108 173.108 173.223 -0.115 RESID 427 (T): CA 61.752 61.752 61.953 -0.201 RESID 427 (T): CB 69.860 69.860 70.222 -0.361 RESID 427 (T): H 8.851 8.851 9.115 -0.264 RESID 428 (I): N 127.015 127.015 126.296 0.719 RESID 428 (I): HA 4.656 4.656 4.733 -0.077 RESID 428 (I): C 175.404 175.404 174.105 1.299 RESID 428 (I): CA 59.880 59.880 60.441 -0.560 RESID 428 (I): CB 43.191 43.191 41.657 1.534 RESID 428 (I): H 8.628 8.628 9.122 -0.494 RESID 429 (Y): HA 5.169 5.169 5.418 -0.249 RESID 429 (Y): C 174.161 174.161 174.856 -0.695 RESID 429 (Y): CA 57.251 57.251 54.212 3.039 RESID 429 (Y): CB 40.383 40.383 39.185 1.198 RESID 429 (Y): H 9.069 9.069 9.139 -0.070 RESID 430 (Y): N 125.905 125.905 125.861 0.044 RESID 430 (Y): HA 4.990 4.990 5.599 -0.609 RESID 430 (Y): C 173.359 173.359 174.259 -0.900 RESID 430 (Y): CA 56.630 56.630 55.374 1.256 RESID 430 (Y): CB 42.942 42.942 41.862 1.080 RESID 430 (Y): H 9.500 9.500 9.093 0.407 RESID 431 (K): N 131.688 131.688 125.609 6.079 RESID 431 (K): HA 3.362 3.362 2.264 1.098 RESID 431 (K): C 172.929 172.929 174.571 -1.642 RESID 431 (K): CA 55.867 55.867 54.958 0.909 RESID 431 (K): CB 33.171 33.171 32.316 0.855 RESID 431 (K): H 8.410 8.410 7.678 0.732 RESID 432 (K): N 125.124 125.124 125.765 -0.641 RESID 432 (K): HA 3.872 3.872 3.982 -0.110 RESID 432 (K): C 180.107 180.107 176.299 3.808 RESID 432 (K): CA 52.508 52.508 56.605 -4.097 RESID 432 (K): CB 31.654 31.654 32.273 -0.619 RESID 433 (G): N 112.761 112.761 112.411 0.350 RESID 433 (G): C 174.180 174.180 174.281 -0.101 RESID 433 (G): CA 46.342 46.342 45.213 1.129 RESID 433 (G): H 7.585 7.585 8.639 -1.054 RESID 434 (F): N 121.529 121.529 118.546 2.983 RESID 434 (F): HA 4.691 4.691 4.624 0.067 RESID 434 (F): C 175.899 175.899 175.735 0.164 RESID 434 (F): CA 57.157 57.157 59.074 -1.917 RESID 434 (F): CB 38.472 38.472 40.800 -2.328 RESID 434 (F): H 8.454 8.454 8.023 0.431 RESID 435 (N): N 117.583 117.583 116.796 0.787 RESID 435 (N): HA 4.399 4.399 4.556 -0.157 RESID 435 (N): C 176.259 176.259 173.993 2.266 RESID 435 (N): CA 56.521 56.521 54.081 2.439 RESID 435 (N): CB 39.366 39.366 38.091 1.275 RESID 435 (N): H 8.513 8.513 8.423 0.090 RESID 436 (S): N 112.889 112.889 117.059 -4.170 RESID 436 (S): HA 4.798 4.798 4.976 -0.178 RESID 436 (S): C 171.151 171.151 171.947 -0.796 RESID 436 (S): CA 53.721 53.721 54.478 -0.757 RESID 436 (S): CB 63.834 63.834 64.123 -0.289 RESID 436 (S): H 8.315 8.315 8.504 -0.189 RESID 437 (P): HA 4.562 4.562 4.607 -0.045 RESID 437 (P): C 175.812 175.812 175.554 0.258 RESID 437 (P): CA 62.617 62.617 62.130 0.487 RESID 437 (P): CB 32.774 32.774 32.493 0.281 RESID 438 (Y): N 122.060 122.060 118.750 3.310 RESID 438 (Y): HA 4.830 4.830 4.762 0.068 RESID 438 (Y): C 174.732 174.732 174.905 -0.173 RESID 438 (Y): CA 56.729 56.729 56.865 -0.136 RESID 438 (Y): CB 40.758 40.758 41.425 -0.667 RESID 438 (Y): H 9.072 9.072 8.762 0.310 RESID 439 (I): N 118.018 118.018 120.094 -2.076 RESID 439 (I): HA 4.988 4.988 4.716 0.272 RESID 439 (I): C 171.341 171.341 174.329 -2.988 RESID 439 (I): CA 58.573 58.573 59.685 -1.112 RESID 439 (I): CB 41.658 41.658 41.481 0.177 RESID 439 (I): H 9.164 9.164 8.957 0.207 RESID 440 (H): N 133.346 133.346 130.362 2.984 RESID 440 (H): HA 5.375 5.375 4.951 0.424 RESID 440 (H): C 174.947 174.947 173.550 1.397 RESID 440 (H): CA 53.801 53.801 54.330 -0.529 RESID 440 (H): CB 35.001 35.001 30.409 4.592 RESID 440 (H): H 8.843 8.843 8.588 0.255 RESID 441 (Y): N 121.863 121.863 123.021 -1.158 RESID 441 (Y): HA 6.057 6.057 5.653 0.404 RESID 441 (Y): C 173.567 173.567 173.784 -0.217 RESID 441 (Y): CA 56.693 56.693 55.122 1.571 RESID 441 (Y): CB 42.796 42.796 41.966 0.830 RESID 441 (Y): H 8.231 8.231 7.741 0.490 RESID 442 (R): N 116.788 116.788 121.344 -4.556 RESID 442 (R): HA 4.631 4.631 4.729 -0.098 RESID 442 (R): CA 52.360 52.360 52.660 -0.300 RESID 442 (R): CB 32.314 32.314 33.431 -1.117 RESID 442 (R): H 8.456 8.456 8.961 -0.505 RESID 443 (P): HA 4.507 4.507 4.506 0.001 RESID 443 (P): C 176.258 176.258 175.963 0.295 RESID 443 (P): CA 62.244 62.244 61.968 0.276 RESID 443 (P): CB 32.197 32.197 32.352 -0.155 RESID 444 (A): N 125.666 125.666 126.420 -0.754 RESID 444 (A): HA 3.958 3.958 3.942 0.016 RESID 444 (A): C 179.221 179.221 177.495 1.726 RESID 444 (A): CA 54.180 54.180 53.483 0.697 RESID 444 (A): CB 18.420 18.420 17.785 0.635 RESID 444 (A): H 8.230 8.230 8.145 0.085 RESID 445 (G): N 112.217 112.217 110.151 2.066 RESID 445 (G): C 174.734 174.734 174.383 0.351 RESID 445 (G): CA 45.662 45.662 44.632 1.030 RESID 445 (G): H 8.591 8.591 7.857 0.734 RESID 446 (G): N 109.489 109.489 109.215 0.274 RESID 446 (G): C 173.379 173.379 172.824 0.555 RESID 446 (G): CA 44.117 44.117 44.291 -0.174 RESID 446 (G): H 8.380 8.380 8.446 -0.066 RESID 447 (S): N 117.275 117.275 114.686 2.589 RESID 447 (S): HA 4.637 4.637 4.605 0.032 RESID 447 (S): C 173.759 173.759 173.430 0.329 RESID 447 (S): CA 57.410 57.410 57.342 0.068 RESID 447 (S): CB 65.022 65.022 65.308 -0.286 RESID 447 (S): H 8.585 8.585 8.257 0.328 RESID 448 (W): N 123.426 123.426 122.426 1.000 RESID 448 (W): HA 4.393 4.393 4.403 -0.010 RESID 448 (W): C 178.997 178.997 177.364 1.633 RESID 448 (W): CA 58.166 58.166 58.078 0.088 RESID 448 (W): CB 30.606 30.606 30.289 0.317 RESID 448 (W): H 8.346 8.346 8.468 -0.122 RESID 449 (T): N 111.168 111.168 115.446 -4.278 RESID 449 (T): HA 3.978 3.978 4.445 -0.467 RESID 449 (T): C 174.707 174.707 174.256 0.451 RESID 449 (T): CA 61.317 61.317 61.692 -0.375 RESID 449 (T): CB 70.526 70.526 69.358 1.168 RESID 449 (T): H 7.888 7.888 8.444 -0.556 RESID 450 (A): N 122.982 122.982 124.011 -1.029 RESID 450 (A): HA 4.399 4.399 4.292 0.107 RESID 450 (A): C 178.443 178.443 176.574 1.869 RESID 450 (A): CA 51.884 51.884 51.382 0.502 RESID 450 (A): CB 18.061 18.061 18.054 0.007 RESID 450 (A): H 8.383 8.383 8.445 -0.062 RESID 451 (A): N 129.780 129.780 126.922 2.858 RESID 451 (A): HA 3.858 3.858 4.127 -0.269 RESID 451 (A): C 175.997 175.997 175.828 0.169 RESID 451 (A): CA 51.811 51.811 50.482 1.329 RESID 451 (A): CB 16.246 16.246 18.320 -2.074 RESID 451 (A): H 8.778 8.778 7.830 0.948 RESID 452 (P): HA 3.844 3.844 4.315 -0.471 RESID 452 (P): C 173.297 173.297 177.042 -3.745 RESID 452 (P): CA 63.732 63.732 62.303 1.429 RESID 452 (P): CB 33.646 33.646 32.693 0.953 RESID 453 (G): N 112.150 112.150 112.836 -0.686 RESID 453 (G): C 174.011 174.011 173.832 0.179 RESID 453 (G): CA 43.995 43.995 46.280 -2.285 RESID 453 (G): H 8.685 8.685 7.975 0.710 RESID 454 (V): N 123.276 123.276 120.413 2.863 RESID 454 (V): HA 4.346 4.346 4.427 -0.081 RESID 454 (V): C 174.782 174.782 175.136 -0.354 RESID 454 (V): CA 60.959 60.959 60.341 0.618 RESID 454 (V): CB 34.857 34.857 36.069 -1.212 RESID 454 (V): H 9.287 9.287 8.374 0.913 RESID 455 (K): N 128.135 128.135 129.005 -0.870 RESID 455 (K): HA 3.061 3.061 4.058 -0.997 RESID 455 (K): C 176.438 176.438 176.306 0.132 RESID 455 (K): CA 57.223 57.223 56.541 0.682 RESID 455 (K): CB 32.619 32.619 31.874 0.745 RESID 455 (K): H 8.443 8.443 8.452 -0.009 RESID 456 (M): N 124.850 124.850 127.530 -2.680 RESID 456 (M): HA 4.207 4.207 4.185 0.022 RESID 456 (M): C 175.590 175.590 176.672 -1.082 RESID 456 (M): CA 56.409 56.409 57.345 -0.936 RESID 456 (M): CB 34.978 34.978 31.836 3.142 RESID 456 (M): H 8.121 8.121 8.379 -0.258 RESID 457 (Q): N 121.555 121.555 122.248 -0.693 RESID 457 (Q): HA 4.393 4.393 4.092 0.301 RESID 457 (Q): C 175.737 175.737 175.879 -0.142 RESID 457 (Q): CA 54.783 54.783 56.833 -2.050 RESID 457 (Q): CB 30.307 30.307 28.939 1.368 RESID 457 (Q): H 8.441 8.441 8.771 -0.330 RESID 458 (D): N 121.629 121.629 118.698 2.931 RESID 458 (D): HA 4.731 4.731 4.665 0.066 RESID 458 (D): C 176.733 176.733 175.097 1.636 RESID 458 (D): CA 56.257 56.257 54.443 1.814 RESID 458 (D): CB 40.358 40.358 40.943 -0.584 RESID 458 (D): H 8.720 8.720 8.428 0.292 RESID 459 (A): N 122.646 122.646 125.556 -2.910 RESID 459 (A): HA 4.292 4.292 4.650 -0.358 RESID 459 (A): C 175.201 175.201 177.730 -2.529 RESID 459 (A): CA 50.556 50.556 50.298 0.258 RESID 459 (A): CB 21.948 21.948 19.828 2.119 RESID 459 (A): H 8.423 8.423 8.880 -0.457 RESID 460 (E): N 120.190 120.190 126.211 -6.021 RESID 460 (E): HA 4.307 4.307 3.923 0.384 RESID 460 (E): C 174.722 174.722 177.727 -3.005 RESID 460 (E): CA 57.519 57.519 58.359 -0.840 RESID 460 (E): CB 27.336 27.336 29.140 -1.804 RESID 460 (E): H 10.341 10.341 8.869 1.472 RESID 461 (I): N 119.473 119.473 118.159 1.314 RESID 461 (I): HA 4.311 4.311 3.695 0.616 RESID 461 (I): C 174.959 174.959 176.243 -1.284 RESID 461 (I): CA 58.966 58.966 63.331 -4.365 RESID 461 (I): CB 39.745 39.745 37.065 2.680 RESID 461 (I): H 6.466 6.466 7.858 -1.392 RESID 462 (S): N 121.292 121.292 111.127 10.165 RESID 462 (S): HA 4.297 4.297 4.505 -0.208 RESID 462 (S): C 175.624 175.624 173.846 1.778 RESID 462 (S): CA 60.112 60.112 58.620 1.492 RESID 462 (S): CB 63.116 63.116 63.279 -0.163 RESID 462 (S): H 8.584 8.584 7.589 0.995 RESID 463 (G): N 111.896 111.896 107.453 4.443 RESID 463 (G): C 173.823 173.823 172.833 0.990 RESID 463 (G): CA 44.879 44.879 45.452 -0.573 RESID 463 (G): H 8.623 8.623 7.909 0.714 RESID 464 (Y): N 116.379 116.379 119.744 -3.365 RESID 464 (Y): HA 5.698 5.698 4.757 0.941 RESID 464 (Y): C 175.693 175.693 173.232 2.461 RESID 464 (Y): CA 56.612 56.612 56.588 0.024 RESID 464 (Y): CB 41.924 41.924 42.601 -0.677 RESID 464 (Y): H 7.803 7.803 8.135 -0.332 RESID 465 (A): N 126.206 126.206 120.343 5.863 RESID 465 (A): HA 5.337 5.337 5.436 -0.099 RESID 465 (A): C 176.129 176.129 175.792 0.337 RESID 465 (A): CA 50.456 50.456 49.792 0.664 RESID 465 (A): CB 24.346 24.346 22.059 2.287 RESID 465 (A): H 9.910 9.910 9.236 0.674 RESID 466 (K): N 120.226 120.226 121.058 -0.832 RESID 466 (K): HA 5.672 5.672 5.250 0.422 RESID 466 (K): C 173.880 173.880 174.802 -0.922 RESID 466 (K): CA 55.406 55.406 55.262 0.144 RESID 466 (K): CB 37.160 37.160 36.424 0.736 RESID 466 (K): H 9.373 9.373 8.329 1.044 RESID 467 (I): N 120.505 120.505 121.352 -0.847 RESID 467 (I): HA 4.403 4.403 4.515 -0.112 RESID 467 (I): C 171.247 171.247 173.140 -1.893 RESID 467 (I): CA 60.382 60.382 60.454 -0.072 RESID 467 (I): CB 42.534 42.534 42.784 -0.250 RESID 467 (I): H 8.085 8.085 8.863 -0.778 RESID 468 (T): N 122.247 122.247 124.953 -2.706 RESID 468 (T): HA 5.301 5.301 5.132 0.169 RESID 468 (T): C 173.694 173.694 173.749 -0.055 RESID 468 (T): CA 61.871 61.871 61.114 0.757 RESID 468 (T): CB 70.649 70.649 69.713 0.936 RESID 468 (T): H 7.954 7.954 8.254 -0.300 RESID 469 (V): N 126.076 126.076 126.667 -0.591 RESID 469 (V): HA 4.111 4.111 4.063 0.048 RESID 469 (V): C 173.826 173.826 173.975 -0.149 RESID 469 (V): CA 60.199 60.199 60.774 -0.575 RESID 469 (V): CB 35.049 35.049 35.203 -0.154 RESID 469 (V): H 9.242 9.242 8.964 0.278 RESID 470 (D): N 126.346 126.346 125.958 0.388 RESID 470 (D): HA 4.913 4.913 4.638 0.275 RESID 470 (D): C 177.013 177.013 176.480 0.533 RESID 470 (D): CA 53.014 53.014 54.258 -1.244 RESID 470 (D): CB 41.919 41.919 42.020 -0.101 RESID 470 (D): H 8.476 8.476 8.577 -0.101 RESID 471 (I): N 118.935 118.935 118.044 0.891 RESID 471 (I): HA 4.538 4.538 4.612 -0.074 RESID 471 (I): C 176.991 176.991 176.137 0.854 RESID 471 (I): CA 59.992 59.992 59.630 0.362 RESID 471 (I): CB 38.002 38.002 38.615 -0.613 RESID 471 (I): H 8.728 8.728 8.381 0.347 RESID 472 (G): N 114.498 114.498 110.131 4.367 RESID 472 (G): C 174.971 174.971 173.854 1.117 RESID 472 (G): CA 47.668 47.668 46.986 0.682 RESID 472 (G): H 9.078 9.078 9.043 0.035 RESID 473 (S): N 120.546 120.546 116.386 4.160 RESID 473 (S): HA 4.426 4.426 4.281 0.145 RESID 473 (S): C 174.975 174.975 172.914 2.061 RESID 473 (S): CA 58.417 58.417 58.155 0.262 RESID 473 (S): CB 63.632 63.632 63.943 -0.311 RESID 473 (S): H 8.808 8.808 8.545 0.263 RESID 474 (A): N 125.402 125.402 124.519 0.883 RESID 474 (A): HA 4.366 4.366 4.688 -0.322 RESID 474 (A): C 176.116 176.116 176.165 -0.049 RESID 474 (A): CA 52.372 52.372 51.300 1.072 RESID 474 (A): CB 20.315 20.315 20.946 -0.631 RESID 474 (A): H 7.738 7.738 8.135 -0.397 RESID 475 (S): N 110.149 110.149 116.158 -6.009 RESID 475 (S): HA 4.539 4.539 4.516 0.023 RESID 475 (S): C 173.662 173.662 173.402 0.260 RESID 475 (S): CA 58.121 58.121 59.569 -1.448 RESID 475 (S): CB 65.000 65.000 63.848 1.152 RESID 475 (S): H 8.756 8.756 8.545 0.211 RESID 476 (Q): N 117.023 117.023 118.464 -1.441 RESID 476 (Q): HA 5.058 5.058 4.808 0.250 RESID 476 (Q): C 173.042 173.042 173.013 0.029 RESID 476 (Q): CA 54.224 54.224 55.208 -0.984 RESID 476 (Q): CB 33.609 33.609 32.901 0.708 RESID 476 (Q): H 7.139 7.139 7.374 -0.235 RESID 477 (L): N 121.156 121.156 124.696 -3.540 RESID 477 (L): HA 4.746 4.746 5.053 -0.307 RESID 477 (L): C 173.922 173.922 174.064 -0.142 RESID 477 (L): CA 53.508 53.508 54.490 -0.983 RESID 477 (L): CB 47.280 47.280 46.390 0.890 RESID 477 (L): H 9.149 9.149 9.286 -0.137 RESID 478 (E): N 126.375 126.375 126.038 0.337 RESID 478 (E): HA 5.356 5.356 5.345 0.011 RESID 478 (E): C 175.481 175.481 175.016 0.465 RESID 478 (E): CA 54.597 54.597 54.972 -0.376 RESID 478 (E): CB 32.759 32.759 33.082 -0.323 RESID 478 (E): H 8.558 8.558 8.918 -0.360 RESID 479 (A): N 124.321 124.321 127.934 -3.613 RESID 479 (A): HA 5.792 5.792 5.993 -0.201 RESID 479 (A): C 174.955 174.955 175.397 -0.442 RESID 479 (A): CA 51.141 51.141 51.246 -0.105 RESID 479 (A): CB 25.094 25.094 24.145 0.949 RESID 479 (A): H 9.614 9.614 9.272 0.342 RESID 480 (A): N 120.954 120.954 121.272 -0.318 RESID 480 (A): HA 4.794 4.794 5.347 -0.553 RESID 480 (A): C 174.782 174.782 174.985 -0.203 RESID 480 (A): CA 51.257 51.257 50.714 0.543 RESID 480 (A): CB 23.214 23.214 22.894 0.320 RESID 480 (A): H 9.346 9.346 9.392 -0.046 RESID 481 (F): N 117.021 117.021 119.988 -2.967 RESID 481 (F): HA 5.884 5.884 4.855 1.029 RESID 481 (F): C 175.044 175.044 173.130 1.914 RESID 481 (F): CA 56.588 56.588 54.993 1.595 RESID 481 (F): CB 43.263 43.263 42.301 0.962 RESID 481 (F): H 8.351 8.351 8.933 -0.582 RESID 482 (N): N 116.362 116.362 120.746 -4.384 RESID 482 (N): HA 5.108 5.108 4.274 0.834 RESID 482 (N): C 172.088 172.088 174.304 -2.216 RESID 482 (N): CA 53.710 53.710 51.889 1.821 RESID 482 (N): CB 41.348 41.348 40.943 0.405 RESID 482 (N): H 9.077 9.077 8.369 0.708 RESID 483 (D): N 118.002 118.002 120.542 -2.540 RESID 483 (D): HA 4.184 4.184 3.975 0.208 RESID 483 (D): C 177.271 177.271 177.317 -0.046 RESID 483 (D): CA 52.301 52.301 54.312 -2.011 RESID 483 (D): CB 40.887 40.887 39.619 1.268 RESID 483 (D): H 7.482 7.482 7.841 -0.359 RESID 484 (G): N 110.602 110.602 107.996 2.606 RESID 484 (G): C 173.156 173.156 173.920 -0.764 RESID 484 (G): CA 45.615 45.615 45.604 0.011 RESID 484 (G): H 8.696 8.696 7.444 1.252 RESID 485 (N): N 120.867 120.867 119.227 1.640 RESID 485 (N): HA 4.704 4.704 4.602 0.102 RESID 485 (N): C 174.442 174.442 174.797 -0.355 RESID 485 (N): CA 52.311 52.311 54.951 -2.640 RESID 485 (N): CB 39.491 39.491 39.146 0.345 RESID 485 (N): H 8.371 8.371 8.455 -0.084 RESID 486 (N): N 113.518 113.518 114.863 -1.345 RESID 486 (N): HA 4.178 4.178 4.889 -0.711 RESID 486 (N): C 173.845 173.845 173.643 0.202 RESID 486 (N): CA 54.486 54.486 52.925 1.561 RESID 486 (N): CB 38.267 38.267 40.923 -2.656 RESID 486 (N): H 8.700 8.700 8.263 0.437 RESID 487 (N): N 118.464 118.464 120.277 -1.813 RESID 487 (N): HA 5.058 5.058 5.105 -0.047 RESID 487 (N): C 173.449 173.449 173.362 0.087 RESID 487 (N): CA 53.268 53.268 52.807 0.461 RESID 487 (N): CB 38.813 38.813 40.218 -1.405 RESID 487 (N): H 7.975 7.975 8.677 -0.702 RESID 488 (W): N 120.817 120.817 122.335 -1.518 RESID 488 (W): HA 4.822 4.822 4.867 -0.045 RESID 488 (W): C 176.268 176.268 175.583 0.685 RESID 488 (W): CA 57.178 57.178 55.783 1.395 RESID 488 (W): CB 32.331 32.331 31.769 0.562 RESID 488 (W): H 8.771 8.771 8.606 0.165 RESID 489 (D): N 122.179 122.179 119.172 3.007 RESID 489 (D): HA 5.196 5.196 5.171 0.025 RESID 489 (D): C 175.441 175.441 174.368 1.073 RESID 489 (D): CA 53.345 53.345 53.715 -0.370 RESID 489 (D): CB 41.968 41.968 43.940 -1.972 RESID 489 (D): H 9.795 9.795 9.049 0.746 RESID 490 (S): N 117.314 117.314 118.704 -1.390 RESID 490 (S): HA 5.084 5.084 4.421 0.663 RESID 490 (S): C 175.277 175.277 174.593 0.684 RESID 490 (S): CA 56.099 56.099 55.850 0.249 RESID 490 (S): CB 66.550 66.550 66.131 0.419 RESID 490 (S): H 9.238 9.238 7.956 1.282 RESID 491 (N): N 122.911 122.911 119.596 3.315 RESID 491 (N): HA 4.367 4.367 4.092 0.275 RESID 491 (N): C 176.857 176.857 175.436 1.421 RESID 491 (N): CA 53.192 53.192 55.361 -2.169 RESID 491 (N): CB 35.574 35.574 38.517 -2.943 RESID 491 (N): H 8.536 8.536 8.368 0.168 RESID 492 (N): N 116.146 116.146 110.976 5.170 RESID 492 (N): HA 4.385 4.385 4.662 -0.277 RESID 492 (N): C 176.335 176.335 174.316 2.019 RESID 492 (N): CA 54.488 54.488 54.167 0.321 RESID 492 (N): CB 37.331 37.331 38.468 -1.137 RESID 492 (N): H 9.086 9.086 8.131 0.955 RESID 493 (T): N 110.420 110.420 110.527 -0.107 RESID 493 (T): HA 3.779 3.779 4.371 -0.592 RESID 493 (T): C 173.194 173.194 173.193 0.001 RESID 493 (T): CA 65.027 65.027 63.427 1.600 RESID 493 (T): CB 69.730 69.730 68.648 1.082 RESID 493 (T): H 7.782 7.782 7.820 -0.038 RESID 494 (K): N 121.968 121.968 119.444 2.524 RESID 494 (K): HA 4.067 4.067 4.423 -0.356 RESID 494 (K): C 177.470 177.470 174.839 2.631 RESID 494 (K): CA 58.009 58.009 56.196 1.813 RESID 494 (K): CB 32.586 32.586 34.689 -2.103 RESID 494 (K): H 7.652 7.652 7.932 -0.280 RESID 495 (N): N 108.525 108.525 113.286 -4.761 RESID 495 (N): HA 3.930 3.930 4.549 -0.619 RESID 495 (N): C 172.085 172.085 173.083 -0.998 RESID 495 (N): CA 54.413 54.413 52.715 1.698 RESID 495 (N): CB 39.048 39.048 38.604 0.444 RESID 495 (N): H 8.197 8.197 7.736 0.461 RESID 496 (Y): N 118.076 118.076 118.588 -0.512 RESID 496 (Y): HA 4.793 4.793 4.627 0.166 RESID 496 (Y): C 175.074 175.074 174.603 0.471 RESID 496 (Y): CA 57.671 57.671 57.141 0.530 RESID 496 (Y): CB 41.785 41.785 40.418 1.367 RESID 496 (Y): H 9.133 9.133 8.698 0.435 RESID 497 (S): N 116.400 116.400 115.117 1.283 RESID 497 (S): HA 5.345 5.345 4.705 0.640 RESID 497 (S): C 173.130 173.130 172.829 0.301 RESID 497 (S): CA 57.191 57.191 56.618 0.573 RESID 497 (S): CB 64.293 64.293 64.892 -0.599 RESID 497 (S): H 8.204 8.204 7.968 0.236 RESID 498 (F): N 123.023 123.023 124.169 -1.146 RESID 498 (F): HA 4.810 4.810 4.818 -0.008 RESID 498 (F): C 175.275 175.275 174.730 0.545 RESID 498 (F): CA 57.007 57.007 56.578 0.429 RESID 498 (F): CB 42.989 42.989 42.522 0.467 RESID 498 (F): H 9.054 9.054 9.128 -0.074 RESID 499 (S): N 117.002 117.002 117.423 -0.421 RESID 499 (S): HA 4.997 4.997 4.881 0.116 RESID 499 (S): C 173.356 173.356 175.110 -1.754 RESID 499 (S): CA 57.357 57.357 57.358 -0.001 RESID 499 (S): CB 65.301 65.301 64.186 1.115 RESID 499 (S): H 8.804 8.804 8.597 0.207 RESID 500 (T): N 112.529 112.529 114.575 -2.046 RESID 500 (T): HA 3.820 3.820 3.977 -0.157 RESID 500 (T): C 174.378 174.378 175.412 -1.034 RESID 500 (T): CA 64.220 64.220 63.546 0.674 RESID 500 (T): CB 69.475 69.475 68.978 0.497 RESID 500 (T): H 7.559 7.559 7.946 -0.387 RESID 501 (G): N 112.234 112.234 114.865 -2.631 RESID 501 (G): C 174.342 174.342 172.276 2.066 RESID 501 (G): CA 43.795 43.795 44.762 -0.967 RESID 501 (G): H 8.409 8.409 8.445 -0.036 RESID 502 (T): N 120.411 120.411 118.454 1.957 RESID 502 (T): HA 5.487 5.487 5.101 0.386 RESID 502 (T): C 174.798 174.798 173.493 1.305 RESID 502 (T): CA 62.497 62.497 60.543 1.954 RESID 502 (T): CB 69.978 69.978 71.428 -1.450 RESID 502 (T): H 8.729 8.729 8.100 0.629 RESID 503 (S): N 123.023 123.023 120.967 2.056 RESID 503 (S): HA 5.409 5.409 5.225 0.184 RESID 503 (S): C 171.976 171.976 173.117 -1.141 RESID 503 (S): CA 58.675 58.675 56.697 1.978 RESID 503 (S): CB 67.607 67.607 66.478 1.129 RESID 503 (S): H 9.121 9.121 9.096 0.025 RESID 504 (T): N 118.388 118.388 119.222 -0.834 RESID 504 (T): HA 5.241 5.241 5.037 0.204 RESID 504 (T): C 172.930 172.930 172.868 0.062 RESID 504 (T): CA 62.672 62.672 62.420 0.252 RESID 504 (T): CB 70.641 70.641 71.226 -0.585 RESID 504 (T): H 9.445 9.445 8.753 0.692 RESID 505 (Y): N 129.195 129.195 129.021 0.174 RESID 505 (Y): HA 5.109 5.109 5.580 -0.471 RESID 505 (Y): C 173.063 173.063 173.649 -0.586 RESID 505 (Y): CA 57.280 57.280 55.854 1.426 RESID 505 (Y): CB 41.660 41.660 41.843 -0.183 RESID 505 (Y): H 9.858 9.858 9.683 0.175 RESID 506 (T): N 124.861 124.861 123.419 1.442 RESID 506 (T): HA 4.288 4.288 4.927 -0.639 RESID 506 (T): C 171.472 171.472 171.952 -0.480 RESID 506 (T): CA 58.917 58.917 58.762 0.155 RESID 506 (T): CB 70.055 70.055 71.363 -1.308 RESID 506 (T): H 7.906 7.906 8.886 -0.980 RESID 507 (P): HA 4.006 4.006 4.716 -0.710 RESID 507 (P): C 176.975 176.975 176.729 0.246 RESID 507 (P): CA 62.998 62.998 62.984 0.014 RESID 507 (P): CB 32.374 32.374 32.414 -0.041 RESID 508 (G): N 108.823 108.823 110.793 -1.970 RESID 508 (G): C 173.757 173.757 173.040 0.717 RESID 508 (G): CA 44.078 44.078 44.011 0.067 RESID 508 (G): H 8.294 8.294 8.552 -0.258 RESID 509 (N): N 117.850 117.850 116.104 1.746 RESID 509 (N): HA 4.723 4.723 4.650 0.073 RESID 509 (N): C 176.078 176.078 174.612 1.466 RESID 509 (N): CA 52.906 52.906 53.049 -0.143 RESID 509 (N): CB 39.922 39.922 39.489 0.433 RESID 509 (N): H 8.434 8.434 7.685 0.749 RESID 510 (S): N 114.973 114.973 115.318 -0.345 RESID 510 (S): HA 4.133 4.133 4.167 -0.034 RESID 510 (S): C 174.773 174.773 174.446 0.327 RESID 510 (S): CA 58.662 58.662 61.055 -2.393 RESID 510 (S): CB 62.209 62.209 62.581 -0.372 RESID 510 (S): H 8.819 8.819 9.011 -0.192 RESID 511 (G): N 108.552 108.552 110.001 -1.449 RESID 511 (G): C 174.613 174.613 174.271 0.342 RESID 511 (G): CA 45.263 45.263 45.191 0.072 RESID 511 (G): H 8.472 8.472 8.462 0.010 RESID 512 (N): N 119.035 119.035 119.823 -0.788 RESID 512 (N): HA 4.770 4.770 4.828 -0.058 RESID 512 (N): C 174.627 174.627 173.350 1.277 RESID 512 (N): CA 52.833 52.833 53.452 -0.619 RESID 512 (N): CB 39.771 39.771 41.242 -1.471 RESID 512 (N): H 7.985 7.985 8.142 -0.157 RESID 513 (A): N 123.854 123.854 122.046 1.808 RESID 513 (A): HA 4.604 4.604 4.528 0.076 RESID 513 (A): C 178.511 178.511 176.567 1.944 RESID 513 (A): CA 52.699 52.699 52.331 0.368 RESID 513 (A): CB 20.408 20.408 20.282 0.126 RESID 513 (A): H 8.442 8.442 8.243 0.199 RESID 514 (G): N 108.880 108.880 112.162 -3.282 RESID 514 (G): C 173.104 173.104 174.126 -1.022 RESID 514 (G): CA 44.895 44.895 45.336 -0.441 RESID 514 (G): H 8.353 8.353 8.441 -0.088 RESID 515 (T): N 110.444 110.444 116.760 -6.316 RESID 515 (T): HA 4.504 4.504 4.541 -0.037 RESID 515 (T): C 173.214 173.214 173.613 -0.399 RESID 515 (T): CA 60.947 60.947 60.388 0.559 RESID 515 (T): CB 72.111 72.111 70.387 1.724 RESID 515 (T): H 7.839 7.839 8.572 -0.733 RESID 516 (I): N 126.770 126.770 124.866 1.904 RESID 516 (I): HA 4.971 4.971 5.183 -0.212 RESID 516 (I): C 176.061 176.061 175.787 0.274 RESID 516 (I): CA 61.045 61.045 59.726 1.319 RESID 516 (I): CB 40.742 40.742 41.286 -0.544 RESID 516 (I): H 8.733 8.733 8.365 0.368 RESID 517 (T): N 121.307 121.307 119.910 1.397 RESID 517 (T): HA 4.693 4.693 4.735 -0.042 RESID 517 (T): C 173.622 173.622 173.657 -0.035 RESID 517 (T): CA 59.692 59.692 59.893 -0.201 RESID 517 (T): CB 71.290 71.290 70.912 0.378 RESID 517 (T): H 9.270 9.270 9.073 0.197 RESID 518 (S): N 118.544 118.544 119.479 -0.935 RESID 518 (S): HA 4.548 4.548 4.624 -0.076 RESID 518 (S): C 175.405 175.405 173.889 1.516 RESID 518 (S): CA 59.662 59.662 58.427 1.235 RESID 518 (S): CB 63.836 63.836 62.689 1.147 RESID 518 (S): H 8.667 8.667 8.617 0.050 RESID 519 (G): N 113.982 113.982 111.168 2.814 RESID 519 (G): C 171.714 171.714 172.686 -0.972 RESID 519 (G): CA 44.073 44.073 44.337 -0.264 RESID 519 (G): H 8.443 8.443 7.561 0.882 RESID 520 (A): N 120.741 120.741 125.779 -5.038 RESID 520 (A): HA 3.607 3.607 4.652 -1.045 RESID 520 (A): CA 49.463 49.463 50.923 -1.460 RESID 520 (A): CB 18.131 18.131 19.430 -1.299 RESID 520 (A): H 7.908 7.908 8.220 -0.312 RESID 521 (P): HA 4.042 4.042 4.373 -0.331 RESID 521 (P): C 175.467 175.467 176.460 -0.993 RESID 521 (P): CA 62.698 62.698 62.735 -0.037 RESID 521 (P): CB 31.864 31.864 32.284 -0.420 RESID 522 (A): N 122.930 122.930 126.263 -3.333 RESID 522 (A): HA 4.113 4.113 4.515 -0.402 RESID 522 (A): C 177.009 177.009 178.101 -1.092 RESID 522 (A): CA 51.956 51.956 51.525 0.431 RESID 522 (A): CB 19.689 19.689 18.308 1.381 RESID 522 (A): H 7.993 7.993 8.423 -0.430 N HA C CA CB H RESID 422 (T): -7.598 0.154 0.512 -2.686 1.206 -0.129 RESID 423 (G): -2.084 ----- 1.170 -0.073 ----- 0.768 RESID 424 (N): 1.853 -0.375 0.284 0.144 -1.545 0.485 RESID 425 (K): -0.336 0.547 1.509 -0.670 -0.689 0.010 RESID 426 (V): 2.123 -0.524 -0.219 0.636 -0.057 -0.132 RESID 427 (T): 1.373 0.242 -0.115 -0.201 -0.361 -0.264 RESID 428 (I): 0.719 -0.077 1.299 -0.560 1.534 -0.494 RESID 429 (Y): ----- -0.249 -0.695 3.039 1.198 -0.070 RESID 430 (Y): 0.044 -0.609 -0.900 1.256 1.080 0.407 RESID 431 (K): 6.079 1.098 -1.642 0.909 0.855 0.732 RESID 432 (K): -0.641 -0.110 3.808 -4.097 -0.619 ----- RESID 433 (G): 0.350 ----- -0.101 1.129 ----- -1.054 RESID 434 (F): 2.983 0.067 0.164 -1.917 -2.328 0.431 RESID 435 (N): 0.787 -0.157 2.266 2.439 1.275 0.090 RESID 436 (S): -4.170 -0.178 -0.796 -0.757 -0.289 -0.189 RESID 437 (P): ----- -0.045 0.258 0.487 0.281 ----- RESID 438 (Y): 3.310 0.068 -0.173 -0.136 -0.667 0.310 RESID 439 (I): -2.076 0.272 -2.988 -1.112 0.177 0.207 RESID 440 (H): 2.984 0.424 1.397 -0.529 4.592 0.255 RESID 441 (Y): -1.158 0.404 -0.217 1.571 0.830 0.490 RESID 442 (R): -4.556 -0.098 ----- -0.300 -1.117 -0.505 RESID 443 (P): ----- 0.001 0.295 0.276 -0.155 ----- RESID 444 (A): -0.754 0.016 1.726 0.697 0.635 0.085 RESID 445 (G): 2.066 ----- 0.351 1.030 ----- 0.734 RESID 446 (G): 0.274 ----- 0.555 -0.174 ----- -0.066 RESID 447 (S): 2.589 0.032 0.329 0.068 -0.286 0.328 RESID 448 (W): 1.000 -0.010 1.633 0.088 0.317 -0.122 RESID 449 (T): -4.278 -0.467 0.451 -0.375 1.168 -0.556 RESID 450 (A): -1.029 0.107 1.869 0.502 0.007 -0.062 RESID 451 (A): 2.858 -0.269 0.169 1.329 -2.074 0.948 RESID 452 (P): ----- -0.471 -3.745 1.429 0.953 ----- RESID 453 (G): -0.686 ----- 0.179 -2.285 ----- 0.710 RESID 454 (V): 2.863 -0.081 -0.354 0.618 -1.212 0.913 RESID 455 (K): -0.870 -0.997 0.132 0.682 0.745 -0.009 RESID 456 (M): -2.680 0.022 -1.082 -0.936 3.142 -0.258 RESID 457 (Q): -0.693 0.301 -0.142 -2.050 1.368 -0.330 RESID 458 (D): 2.931 0.066 1.636 1.814 -0.584 0.292 RESID 459 (A): -2.910 -0.358 -2.529 0.258 2.119 -0.457 RESID 460 (E): -6.021 0.384 -3.005 -0.840 -1.804 1.472 RESID 461 (I): 1.314 0.616 -1.284 -4.365 2.680 -1.392 RESID 462 (S): 10.165 -0.208 1.778 1.492 -0.163 0.995 RESID 463 (G): 4.443 ----- 0.990 -0.573 ----- 0.714 RESID 464 (Y): -3.365 0.941 2.461 0.024 -0.677 -0.332 RESID 465 (A): 5.863 -0.099 0.337 0.664 2.287 0.674 RESID 466 (K): -0.832 0.422 -0.922 0.144 0.736 1.044 RESID 467 (I): -0.847 -0.112 -1.893 -0.072 -0.250 -0.778 RESID 468 (T): -2.706 0.169 -0.055 0.757 0.936 -0.300 RESID 469 (V): -0.591 0.048 -0.149 -0.575 -0.154 0.278 RESID 470 (D): 0.388 0.275 0.533 -1.244 -0.101 -0.101 RESID 471 (I): 0.891 -0.074 0.854 0.362 -0.613 0.347 RESID 472 (G): 4.367 ----- 1.117 0.682 ----- 0.035 RESID 473 (S): 4.160 0.145 2.061 0.262 -0.311 0.263 RESID 474 (A): 0.883 -0.322 -0.049 1.072 -0.631 -0.397 RESID 475 (S): -6.009 0.023 0.260 -1.448 1.152 0.211 RESID 476 (Q): -1.441 0.250 0.029 -0.984 0.708 -0.235 RESID 477 (L): -3.540 -0.307 -0.142 -0.983 0.890 -0.137 RESID 478 (E): 0.337 0.011 0.465 -0.376 -0.323 -0.360 RESID 479 (A): -3.613 -0.201 -0.442 -0.105 0.949 0.342 RESID 480 (A): -0.318 -0.553 -0.203 0.543 0.320 -0.046 RESID 481 (F): -2.967 1.029 1.914 1.595 0.962 -0.582 RESID 482 (N): -4.384 0.834 -2.216 1.821 0.405 0.708 RESID 483 (D): -2.540 0.208 -0.046 -2.011 1.268 -0.359 RESID 484 (G): 2.606 ----- -0.764 0.011 ----- 1.252 RESID 485 (N): 1.640 0.102 -0.355 -2.640 0.345 -0.084 RESID 486 (N): -1.345 -0.711 0.202 1.561 -2.656 0.437 RESID 487 (N): -1.813 -0.047 0.087 0.461 -1.405 -0.702 RESID 488 (W): -1.518 -0.045 0.685 1.395 0.562 0.165 RESID 489 (D): 3.007 0.025 1.073 -0.370 -1.972 0.746 RESID 490 (S): -1.390 0.663 0.684 0.249 0.419 1.282 RESID 491 (N): 3.315 0.275 1.421 -2.169 -2.943 0.168 RESID 492 (N): 5.170 -0.277 2.019 0.321 -1.137 0.955 RESID 493 (T): -0.107 -0.592 0.001 1.600 1.082 -0.038 RESID 494 (K): 2.524 -0.356 2.631 1.813 -2.103 -0.280 RESID 495 (N): -4.761 -0.619 -0.998 1.698 0.444 0.461 RESID 496 (Y): -0.512 0.166 0.471 0.530 1.367 0.435 RESID 497 (S): 1.283 0.640 0.301 0.573 -0.599 0.236 RESID 498 (F): -1.146 -0.008 0.545 0.429 0.467 -0.074 RESID 499 (S): -0.421 0.116 -1.754 -0.001 1.115 0.207 RESID 500 (T): -2.046 -0.157 -1.034 0.674 0.497 -0.387 RESID 501 (G): -2.631 ----- 2.066 -0.967 ----- -0.036 RESID 502 (T): 1.957 0.386 1.305 1.954 -1.450 0.629 RESID 503 (S): 2.056 0.184 -1.141 1.978 1.129 0.025 RESID 504 (T): -0.834 0.204 0.062 0.252 -0.585 0.692 RESID 505 (Y): 0.174 -0.471 -0.586 1.426 -0.183 0.175 RESID 506 (T): 1.442 -0.639 -0.480 0.155 -1.308 -0.980 RESID 507 (P): ----- -0.710 0.246 0.014 -0.041 ----- RESID 508 (G): -1.970 ----- 0.717 0.067 ----- -0.258 RESID 509 (N): 1.746 0.073 1.466 -0.143 0.433 0.749 RESID 510 (S): -0.345 -0.034 0.327 -2.393 -0.372 -0.192 RESID 511 (G): -1.449 ----- 0.342 0.072 ----- 0.010 RESID 512 (N): -0.788 -0.058 1.277 -0.619 -1.471 -0.157 RESID 513 (A): 1.808 0.076 1.944 0.368 0.126 0.199 RESID 514 (G): -3.282 ----- -1.022 -0.441 ----- -0.088 RESID 515 (T): -6.316 -0.037 -0.399 0.559 1.724 -0.733 RESID 516 (I): 1.904 -0.212 0.274 1.319 -0.544 0.368 RESID 517 (T): 1.397 -0.042 -0.035 -0.201 0.378 0.197 RESID 518 (S): -0.935 -0.076 1.516 1.235 1.147 0.050 RESID 519 (G): 2.814 ----- -0.972 -0.264 ----- 0.882 RESID 520 (A): -5.038 -1.045 ----- -1.460 -1.299 -0.312 RESID 521 (P): ----- -0.331 -0.993 -0.037 -0.420 ----- RESID 522 (A): -3.333 -0.402 -1.092 0.431 1.381 -0.430 DATA CS_STAT_INFO N RMS: 2.981 ppm Count: 95 Average Difference: 0.135 +/- 2.994 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 114 Average Difference: 0.002 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.270 ppm Count: 100 Average Difference: -0.182 +/- 1.264 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 102 Average Difference: -0.071 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 88 Average Difference: -0.135 +/- 1.269 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 95 Average Difference: -0.117 +/- 0.532 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 174.015 0.152 RESID 421 (G): CA 45.259 45.259 45.135 0.124 RESID 422 (T): N 113.380 113.380 113.145 0.235 RESID 422 (T): HA 4.348 4.348 4.399 -0.051 RESID 422 (T): C 174.773 174.773 174.154 0.619 RESID 422 (T): CA 61.357 61.357 62.599 -1.242 RESID 422 (T): CB 69.791 69.791 69.242 0.549 RESID 422 (T): H 8.099 8.099 8.234 -0.135 RESID 423 (G): N 113.124 113.124 110.496 2.628 RESID 423 (G): C 173.909 173.909 172.692 1.217 RESID 423 (G): CA 45.058 45.058 44.633 0.425 RESID 423 (G): H 8.770 8.770 7.866 0.904 RESID 424 (N): N 121.226 121.226 119.673 1.553 RESID 424 (N): HA 4.574 4.574 4.964 -0.390 RESID 424 (N): C 174.450 174.450 173.945 0.505 RESID 424 (N): CA 53.237 53.237 52.047 1.190 RESID 424 (N): CB 38.520 38.520 41.549 -3.029 RESID 424 (N): H 8.988 8.988 8.668 0.320 RESID 425 (K): N 119.587 119.587 120.609 -1.022 RESID 425 (K): HA 5.129 5.129 4.546 0.583 RESID 425 (K): C 176.281 176.281 174.568 1.713 RESID 425 (K): CA 54.394 54.394 55.354 -0.960 RESID 425 (K): CB 35.448 35.448 35.647 -0.199 RESID 425 (K): H 8.354 8.354 8.407 -0.053 RESID 426 (V): N 124.203 124.203 124.747 -0.544 RESID 426 (V): HA 4.462 4.462 4.812 -0.350 RESID 426 (V): C 174.564 174.564 175.065 -0.501 RESID 426 (V): CA 61.369 61.369 61.179 0.190 RESID 426 (V): CB 34.432 34.432 33.549 0.883 RESID 426 (V): H 8.774 8.774 9.031 -0.257 RESID 427 (T): N 125.363 125.363 124.520 0.843 RESID 427 (T): HA 5.326 5.326 5.171 0.155 RESID 427 (T): C 173.108 173.108 173.249 -0.141 RESID 427 (T): CA 61.752 61.752 61.877 -0.124 RESID 427 (T): CB 69.860 69.860 70.344 -0.484 RESID 427 (T): H 8.851 8.851 9.184 -0.333 RESID 428 (I): N 127.015 127.015 126.427 0.588 RESID 428 (I): HA 4.656 4.656 4.892 -0.236 RESID 428 (I): C 175.404 175.404 174.365 1.039 RESID 428 (I): CA 59.880 59.880 60.430 -0.550 RESID 428 (I): CB 43.191 43.191 41.895 1.296 RESID 428 (I): H 8.628 8.628 9.298 -0.670 RESID 429 (Y): HA 5.169 5.169 5.392 -0.223 RESID 429 (Y): C 174.161 174.161 174.887 -0.726 RESID 429 (Y): CA 57.251 57.251 54.269 2.982 RESID 429 (Y): CB 40.383 40.383 39.070 1.313 RESID 429 (Y): H 9.069 9.069 9.230 -0.161 RESID 430 (Y): N 125.905 125.905 126.106 -0.201 RESID 430 (Y): HA 4.990 4.990 5.462 -0.472 RESID 430 (Y): C 173.359 173.359 174.446 -1.087 RESID 430 (Y): CA 56.630 56.630 54.343 2.288 RESID 430 (Y): CB 42.942 42.942 41.638 1.304 RESID 430 (Y): H 9.500 9.500 8.807 0.693 RESID 431 (K): N 131.688 131.688 126.203 5.485 RESID 431 (K): HA 3.362 3.362 3.039 0.323 RESID 431 (K): C 172.929 172.929 174.860 -1.931 RESID 431 (K): CA 55.867 55.867 56.009 -0.142 RESID 431 (K): CB 33.171 33.171 32.342 0.829 RESID 431 (K): H 8.410 8.410 7.930 0.480 RESID 432 (K): N 125.124 125.124 124.202 0.922 RESID 432 (K): HA 3.872 3.872 3.851 0.021 RESID 432 (K): C 180.107 180.107 176.618 3.489 RESID 432 (K): CA 52.508 52.508 56.569 -4.061 RESID 432 (K): CB 31.654 31.654 32.362 -0.708 RESID 433 (G): N 112.761 112.761 112.445 0.316 RESID 433 (G): C 174.180 174.180 174.486 -0.306 RESID 433 (G): CA 46.342 46.342 45.311 1.031 RESID 433 (G): H 7.585 7.585 8.493 -0.908 RESID 434 (F): N 121.529 121.529 119.092 2.437 RESID 434 (F): HA 4.691 4.691 4.624 0.067 RESID 434 (F): C 175.899 175.899 175.093 0.806 RESID 434 (F): CA 57.157 57.157 59.071 -1.914 RESID 434 (F): CB 38.472 38.472 40.557 -2.086 RESID 434 (F): H 8.454 8.454 8.048 0.406 RESID 435 (N): N 117.583 117.583 114.747 2.836 RESID 435 (N): HA 4.399 4.399 4.609 -0.210 RESID 435 (N): C 176.259 176.259 174.150 2.109 RESID 435 (N): CA 56.521 56.521 53.712 2.809 RESID 435 (N): CB 39.366 39.366 38.496 0.870 RESID 435 (N): H 8.513 8.513 8.556 -0.043 RESID 436 (S): N 112.889 112.889 116.906 -4.017 RESID 436 (S): HA 4.798 4.798 4.887 -0.089 RESID 436 (S): C 171.151 171.151 171.719 -0.568 RESID 436 (S): CA 53.721 53.721 55.808 -2.087 RESID 436 (S): CB 63.834 63.834 64.208 -0.374 RESID 436 (S): H 8.315 8.315 8.326 -0.011 RESID 437 (P): HA 4.562 4.562 4.383 0.179 RESID 437 (P): C 175.812 175.812 175.495 0.317 RESID 437 (P): CA 62.617 62.617 62.305 0.312 RESID 437 (P): CB 32.774 32.774 32.695 0.079 RESID 438 (Y): N 122.060 122.060 119.596 2.464 RESID 438 (Y): HA 4.830 4.830 4.836 -0.006 RESID 438 (Y): C 174.732 174.732 175.137 -0.405 RESID 438 (Y): CA 56.729 56.729 57.682 -0.953 RESID 438 (Y): CB 40.758 40.758 41.412 -0.654 RESID 438 (Y): H 9.072 9.072 8.864 0.208 RESID 439 (I): N 118.018 118.018 119.746 -1.728 RESID 439 (I): HA 4.988 4.988 4.906 0.082 RESID 439 (I): C 171.341 171.341 174.076 -2.735 RESID 439 (I): CA 58.573 58.573 59.581 -1.008 RESID 439 (I): CB 41.658 41.658 41.353 0.305 RESID 439 (I): H 9.164 9.164 9.079 0.084 RESID 440 (H): N 133.346 133.346 129.586 3.760 RESID 440 (H): HA 5.375 5.375 4.903 0.472 RESID 440 (H): C 174.947 174.947 174.050 0.897 RESID 440 (H): CA 53.801 53.801 53.964 -0.163 RESID 440 (H): CB 35.001 35.001 31.565 3.436 RESID 440 (H): H 8.843 8.843 8.288 0.555 RESID 441 (Y): N 121.863 121.863 123.056 -1.193 RESID 441 (Y): HA 6.057 6.057 5.749 0.308 RESID 441 (Y): C 173.567 173.567 173.478 0.089 RESID 441 (Y): CA 56.693 56.693 55.285 1.408 RESID 441 (Y): CB 42.796 42.796 42.094 0.702 RESID 441 (Y): H 8.231 8.231 7.948 0.283 RESID 442 (R): N 116.788 116.788 120.954 -4.166 RESID 442 (R): HA 4.631 4.631 4.872 -0.241 RESID 442 (R): CA 52.360 52.360 52.790 -0.430 RESID 442 (R): CB 32.314 32.314 33.607 -1.293 RESID 442 (R): H 8.456 8.456 9.139 -0.683 RESID 443 (P): HA 4.507 4.507 4.532 -0.025 RESID 443 (P): C 176.258 176.258 175.959 0.299 RESID 443 (P): CA 62.244 62.244 61.987 0.257 RESID 443 (P): CB 32.197 32.197 32.252 -0.056 RESID 444 (A): N 125.666 125.666 125.996 -0.330 RESID 444 (A): HA 3.958 3.958 3.935 0.023 RESID 444 (A): C 179.221 179.221 177.647 1.574 RESID 444 (A): CA 54.180 54.180 53.362 0.818 RESID 444 (A): CB 18.420 18.420 18.155 0.265 RESID 444 (A): H 8.230 8.230 8.187 0.043 RESID 445 (G): N 112.217 112.217 109.944 2.273 RESID 445 (G): C 174.734 174.734 174.465 0.269 RESID 445 (G): CA 45.662 45.662 44.624 1.038 RESID 445 (G): H 8.591 8.591 7.870 0.721 RESID 446 (G): N 109.489 109.489 109.395 0.094 RESID 446 (G): C 173.379 173.379 173.043 0.336 RESID 446 (G): CA 44.117 44.117 44.205 -0.088 RESID 446 (G): H 8.380 8.380 8.501 -0.121 RESID 447 (S): N 117.275 117.275 114.533 2.742 RESID 447 (S): HA 4.637 4.637 4.517 0.120 RESID 447 (S): C 173.759 173.759 173.408 0.351 RESID 447 (S): CA 57.410 57.410 57.581 -0.171 RESID 447 (S): CB 65.022 65.022 65.491 -0.469 RESID 447 (S): H 8.585 8.585 8.248 0.337 RESID 448 (W): N 123.426 123.426 122.223 1.203 RESID 448 (W): HA 4.393 4.393 4.513 -0.120 RESID 448 (W): C 178.997 178.997 177.424 1.573 RESID 448 (W): CA 58.166 58.166 57.697 0.469 RESID 448 (W): CB 30.606 30.606 30.350 0.256 RESID 448 (W): H 8.346 8.346 8.490 -0.144 RESID 449 (T): N 111.168 111.168 112.898 -1.730 RESID 449 (T): HA 3.978 3.978 4.381 -0.403 RESID 449 (T): C 174.707 174.707 174.084 0.623 RESID 449 (T): CA 61.317 61.317 60.527 0.790 RESID 449 (T): CB 70.526 70.526 69.905 0.621 RESID 449 (T): H 7.888 7.888 8.595 -0.707 RESID 450 (A): N 122.982 122.982 124.802 -1.820 RESID 450 (A): HA 4.399 4.399 4.096 0.303 RESID 450 (A): C 178.443 178.443 176.946 1.497 RESID 450 (A): CA 51.884 51.884 52.089 -0.205 RESID 450 (A): CB 18.061 18.061 17.808 0.253 RESID 450 (A): H 8.383 8.383 8.276 0.107 RESID 451 (A): N 129.780 129.780 127.228 2.552 RESID 451 (A): HA 3.858 3.858 4.099 -0.241 RESID 451 (A): C 175.997 175.997 176.071 -0.074 RESID 451 (A): CA 51.811 51.811 50.632 1.179 RESID 451 (A): CB 16.246 16.246 18.816 -2.570 RESID 451 (A): H 8.778 8.778 7.884 0.894 RESID 452 (P): HA 3.844 3.844 4.320 -0.476 RESID 452 (P): C 173.297 173.297 176.954 -3.657 RESID 452 (P): CA 63.732 63.732 61.996 1.736 RESID 452 (P): CB 33.646 33.646 32.983 0.663 RESID 453 (G): N 112.150 112.150 110.818 1.332 RESID 453 (G): C 174.011 174.011 174.105 -0.094 RESID 453 (G): CA 43.995 43.995 45.627 -1.631 RESID 453 (G): H 8.685 8.685 7.948 0.737 RESID 454 (V): N 123.276 123.276 120.201 3.075 RESID 454 (V): HA 4.346 4.346 4.400 -0.054 RESID 454 (V): C 174.782 174.782 174.292 0.490 RESID 454 (V): CA 60.959 60.959 59.946 1.013 RESID 454 (V): CB 34.857 34.857 34.716 0.141 RESID 454 (V): H 9.287 9.287 8.262 1.025 RESID 455 (K): N 128.135 128.135 127.409 0.726 RESID 455 (K): HA 3.061 3.061 4.238 -1.177 RESID 455 (K): C 176.438 176.438 176.055 0.383 RESID 455 (K): CA 57.223 57.223 56.162 1.061 RESID 455 (K): CB 32.619 32.619 32.160 0.459 RESID 455 (K): H 8.443 8.443 8.448 -0.005 RESID 456 (M): N 124.850 124.850 127.492 -2.642 RESID 456 (M): HA 4.207 4.207 4.163 0.044 RESID 456 (M): C 175.590 175.590 175.966 -0.376 RESID 456 (M): CA 56.409 56.409 57.380 -0.971 RESID 456 (M): CB 34.978 34.978 31.964 3.014 RESID 456 (M): H 8.121 8.121 8.475 -0.354 RESID 457 (Q): N 121.555 121.555 122.088 -0.533 RESID 457 (Q): HA 4.393 4.393 4.070 0.323 RESID 457 (Q): C 175.737 175.737 175.861 -0.124 RESID 457 (Q): CA 54.783 54.783 56.117 -1.334 RESID 457 (Q): CB 30.307 30.307 28.781 1.526 RESID 457 (Q): H 8.441 8.441 8.641 -0.200 RESID 458 (D): N 121.629 121.629 118.790 2.839 RESID 458 (D): HA 4.731 4.731 4.664 0.067 RESID 458 (D): C 176.733 176.733 175.261 1.472 RESID 458 (D): CA 56.257 56.257 54.207 2.050 RESID 458 (D): CB 40.358 40.358 40.936 -0.578 RESID 458 (D): H 8.720 8.720 8.424 0.296 RESID 459 (A): N 122.646 122.646 125.577 -2.931 RESID 459 (A): HA 4.292 4.292 4.651 -0.359 RESID 459 (A): C 175.201 175.201 177.759 -2.558 RESID 459 (A): CA 50.556 50.556 50.222 0.334 RESID 459 (A): CB 21.948 21.948 19.676 2.272 RESID 459 (A): H 8.423 8.423 8.862 -0.439 RESID 460 (E): N 120.190 120.190 126.237 -6.047 RESID 460 (E): HA 4.307 4.307 3.889 0.418 RESID 460 (E): C 174.722 174.722 177.748 -3.026 RESID 460 (E): CA 57.519 57.519 58.443 -0.924 RESID 460 (E): CB 27.336 27.336 29.125 -1.789 RESID 460 (E): H 10.341 10.341 8.857 1.484 RESID 461 (I): N 119.473 119.473 119.248 0.225 RESID 461 (I): HA 4.311 4.311 3.640 0.671 RESID 461 (I): C 174.959 174.959 176.480 -1.521 RESID 461 (I): CA 58.966 58.966 63.303 -4.337 RESID 461 (I): CB 39.745 39.745 37.120 2.625 RESID 461 (I): H 6.466 6.466 7.994 -1.528 RESID 462 (S): N 121.292 121.292 111.524 9.768 RESID 462 (S): HA 4.297 4.297 4.417 -0.120 RESID 462 (S): C 175.624 175.624 173.566 2.058 RESID 462 (S): CA 60.112 60.112 58.262 1.850 RESID 462 (S): CB 63.116 63.116 62.949 0.167 RESID 462 (S): H 8.584 8.584 7.647 0.937 RESID 463 (G): N 111.896 111.896 107.019 4.877 RESID 463 (G): C 173.823 173.823 173.667 0.156 RESID 463 (G): CA 44.879 44.879 45.422 -0.543 RESID 463 (G): H 8.623 8.623 7.867 0.756 RESID 464 (Y): N 116.379 116.379 119.964 -3.585 RESID 464 (Y): HA 5.698 5.698 4.702 0.996 RESID 464 (Y): C 175.693 175.693 173.376 2.317 RESID 464 (Y): CA 56.612 56.612 55.392 1.220 RESID 464 (Y): CB 41.924 41.924 41.879 0.045 RESID 464 (Y): H 7.803 7.803 8.028 -0.225 RESID 465 (A): N 126.206 126.206 120.398 5.808 RESID 465 (A): HA 5.337 5.337 5.305 0.032 RESID 465 (A): C 176.129 176.129 175.882 0.247 RESID 465 (A): CA 50.456 50.456 49.731 0.725 RESID 465 (A): CB 24.346 24.346 21.833 2.513 RESID 465 (A): H 9.910 9.910 9.044 0.866 RESID 466 (K): N 120.226 120.226 121.355 -1.129 RESID 466 (K): HA 5.672 5.672 5.156 0.516 RESID 466 (K): C 173.880 173.880 174.644 -0.764 RESID 466 (K): CA 55.406 55.406 55.335 0.071 RESID 466 (K): CB 37.160 37.160 36.634 0.526 RESID 466 (K): H 9.373 9.373 8.415 0.958 RESID 467 (I): N 120.505 120.505 121.722 -1.217 RESID 467 (I): HA 4.403 4.403 4.577 -0.174 RESID 467 (I): C 171.247 171.247 173.098 -1.851 RESID 467 (I): CA 60.382 60.382 60.072 0.310 RESID 467 (I): CB 42.534 42.534 42.759 -0.225 RESID 467 (I): H 8.085 8.085 8.986 -0.901 RESID 468 (T): N 122.247 122.247 124.573 -2.326 RESID 468 (T): HA 5.301 5.301 5.384 -0.083 RESID 468 (T): C 173.694 173.694 173.902 -0.208 RESID 468 (T): CA 61.871 61.871 60.660 1.211 RESID 468 (T): CB 70.649 70.649 69.948 0.701 RESID 468 (T): H 7.954 7.954 8.324 -0.370 RESID 469 (V): N 126.076 126.076 124.705 1.371 RESID 469 (V): HA 4.111 4.111 4.142 -0.031 RESID 469 (V): C 173.826 173.826 174.085 -0.259 RESID 469 (V): CA 60.199 60.199 60.756 -0.557 RESID 469 (V): CB 35.049 35.049 35.669 -0.620 RESID 469 (V): H 9.242 9.242 9.085 0.157 RESID 470 (D): N 126.346 126.346 125.162 1.184 RESID 470 (D): HA 4.913 4.913 4.792 0.121 RESID 470 (D): C 177.013 177.013 176.405 0.608 RESID 470 (D): CA 53.014 53.014 54.160 -1.146 RESID 470 (D): CB 41.919 41.919 42.033 -0.115 RESID 470 (D): H 8.476 8.476 8.591 -0.115 RESID 471 (I): N 118.935 118.935 116.949 1.986 RESID 471 (I): HA 4.538 4.538 4.593 -0.055 RESID 471 (I): C 176.991 176.991 176.137 0.854 RESID 471 (I): CA 59.992 59.992 59.732 0.260 RESID 471 (I): CB 38.002 38.002 39.087 -1.085 RESID 471 (I): H 8.728 8.728 8.133 0.595 RESID 472 (G): N 114.498 114.498 109.972 4.526 RESID 472 (G): C 174.971 174.971 174.334 0.637 RESID 472 (G): CA 47.668 47.668 47.106 0.562 RESID 472 (G): H 9.078 9.078 8.773 0.305 RESID 473 (S): N 120.546 120.546 116.408 4.138 RESID 473 (S): HA 4.426 4.426 4.281 0.145 RESID 473 (S): C 174.975 174.975 172.853 2.122 RESID 473 (S): CA 58.417 58.417 58.409 0.008 RESID 473 (S): CB 63.632 63.632 63.922 -0.290 RESID 473 (S): H 8.808 8.808 8.218 0.590 RESID 474 (A): N 125.402 125.402 124.470 0.932 RESID 474 (A): HA 4.366 4.366 4.780 -0.414 RESID 474 (A): C 176.116 176.116 176.141 -0.025 RESID 474 (A): CA 52.372 52.372 50.953 1.419 RESID 474 (A): CB 20.315 20.315 21.109 -0.794 RESID 474 (A): H 7.738 7.738 8.144 -0.406 RESID 475 (S): N 110.149 110.149 116.108 -5.959 RESID 475 (S): HA 4.539 4.539 4.304 0.235 RESID 475 (S): C 173.662 173.662 174.450 -0.788 RESID 475 (S): CA 58.121 58.121 60.162 -2.041 RESID 475 (S): CB 65.000 65.000 63.803 1.197 RESID 475 (S): H 8.756 8.756 8.696 0.060 RESID 476 (Q): N 117.023 117.023 117.258 -0.235 RESID 476 (Q): HA 5.058 5.058 4.853 0.205 RESID 476 (Q): C 173.042 173.042 173.331 -0.289 RESID 476 (Q): CA 54.224 54.224 55.269 -1.045 RESID 476 (Q): CB 33.609 33.609 33.523 0.086 RESID 476 (Q): H 7.139 7.139 7.405 -0.266 RESID 477 (L): N 121.156 121.156 121.194 -0.038 RESID 477 (L): HA 4.746 4.746 5.039 -0.293 RESID 477 (L): C 173.922 173.922 174.193 -0.271 RESID 477 (L): CA 53.508 53.508 54.322 -0.814 RESID 477 (L): CB 47.280 47.280 46.761 0.519 RESID 477 (L): H 9.149 9.149 9.299 -0.150 RESID 478 (E): N 126.375 126.375 123.596 2.779 RESID 478 (E): HA 5.356 5.356 5.059 0.297 RESID 478 (E): C 175.481 175.481 175.461 0.020 RESID 478 (E): CA 54.597 54.597 55.254 -0.657 RESID 478 (E): CB 32.759 32.759 32.529 0.230 RESID 478 (E): H 8.558 8.558 9.061 -0.503 RESID 479 (A): N 124.321 124.321 124.884 -0.563 RESID 479 (A): HA 5.792 5.792 5.702 0.090 RESID 479 (A): C 174.955 174.955 175.292 -0.337 RESID 479 (A): CA 51.141 51.141 50.898 0.243 RESID 479 (A): CB 25.094 25.094 23.856 1.238 RESID 479 (A): H 9.614 9.614 8.542 1.072 RESID 480 (A): N 120.954 120.954 121.885 -0.931 RESID 480 (A): HA 4.794 4.794 5.010 -0.216 RESID 480 (A): C 174.782 174.782 174.978 -0.196 RESID 480 (A): CA 51.257 51.257 51.033 0.224 RESID 480 (A): CB 23.214 23.214 22.497 0.718 RESID 480 (A): H 9.346 9.346 8.621 0.725 RESID 481 (F): N 117.021 117.021 121.766 -4.745 RESID 481 (F): HA 5.884 5.884 4.894 0.990 RESID 481 (F): C 175.044 175.044 173.040 2.004 RESID 481 (F): CA 56.588 56.588 54.686 1.902 RESID 481 (F): CB 43.263 43.263 42.430 0.833 RESID 481 (F): H 8.351 8.351 8.693 -0.342 RESID 482 (N): N 116.362 116.362 121.788 -5.426 RESID 482 (N): HA 5.108 5.108 4.524 0.584 RESID 482 (N): C 172.088 172.088 174.300 -2.212 RESID 482 (N): CA 53.710 53.710 51.938 1.772 RESID 482 (N): CB 41.348 41.348 40.502 0.846 RESID 482 (N): H 9.077 9.077 8.414 0.663 RESID 483 (D): N 118.002 118.002 120.753 -2.751 RESID 483 (D): HA 4.184 4.184 4.179 0.005 RESID 483 (D): C 177.271 177.271 177.360 -0.089 RESID 483 (D): CA 52.301 52.301 53.486 -1.185 RESID 483 (D): CB 40.887 40.887 39.784 1.103 RESID 483 (D): H 7.482 7.482 8.133 -0.651 RESID 484 (G): N 110.602 110.602 108.720 1.882 RESID 484 (G): C 173.156 173.156 174.454 -1.298 RESID 484 (G): CA 45.615 45.615 46.013 -0.398 RESID 484 (G): H 8.696 8.696 8.200 0.496 RESID 485 (N): N 120.867 120.867 118.723 2.144 RESID 485 (N): HA 4.704 4.704 4.649 0.055 RESID 485 (N): C 174.442 174.442 175.852 -1.410 RESID 485 (N): CA 52.311 52.311 54.151 -1.840 RESID 485 (N): CB 39.491 39.491 39.564 -0.073 RESID 485 (N): H 8.371 8.371 7.994 0.377 RESID 486 (N): N 113.518 113.518 113.002 0.516 RESID 486 (N): HA 4.178 4.178 4.707 -0.529 RESID 486 (N): C 173.845 173.845 173.538 0.307 RESID 486 (N): CA 54.486 54.486 54.089 0.397 RESID 486 (N): CB 38.267 38.267 38.702 -0.435 RESID 486 (N): H 8.700 8.700 8.482 0.218 RESID 487 (N): N 118.464 118.464 121.339 -2.875 RESID 487 (N): HA 5.058 5.058 4.884 0.174 RESID 487 (N): C 173.449 173.449 174.244 -0.795 RESID 487 (N): CA 53.268 53.268 53.914 -0.646 RESID 487 (N): CB 38.813 38.813 38.589 0.224 RESID 487 (N): H 7.975 7.975 8.596 -0.621 RESID 488 (W): N 120.817 120.817 123.239 -2.422 RESID 488 (W): HA 4.822 4.822 4.880 -0.058 RESID 488 (W): C 176.268 176.268 175.966 0.302 RESID 488 (W): CA 57.178 57.178 55.441 1.737 RESID 488 (W): CB 32.331 32.331 31.832 0.499 RESID 488 (W): H 8.771 8.771 8.265 0.506 RESID 489 (D): N 122.179 122.179 118.958 3.221 RESID 489 (D): HA 5.196 5.196 4.975 0.221 RESID 489 (D): C 175.441 175.441 174.527 0.914 RESID 489 (D): CA 53.345 53.345 54.492 -1.147 RESID 489 (D): CB 41.968 41.968 43.270 -1.302 RESID 489 (D): H 9.795 9.795 8.877 0.918 RESID 490 (S): N 117.314 117.314 119.285 -1.971 RESID 490 (S): HA 5.084 5.084 4.296 0.788 RESID 490 (S): C 175.277 175.277 174.303 0.974 RESID 490 (S): CA 56.099 56.099 56.982 -0.883 RESID 490 (S): CB 66.550 66.550 65.058 1.492 RESID 490 (S): H 9.238 9.238 8.259 0.979 RESID 491 (N): N 122.911 122.911 124.882 -1.971 RESID 491 (N): HA 4.367 4.367 4.033 0.334 RESID 491 (N): C 176.857 176.857 175.079 1.778 RESID 491 (N): CA 53.192 53.192 54.474 -1.282 RESID 491 (N): CB 35.574 35.574 37.545 -1.971 RESID 491 (N): H 8.536 8.536 6.882 1.654 RESID 492 (N): N 116.146 116.146 114.197 1.949 RESID 492 (N): HA 4.385 4.385 4.412 -0.027 RESID 492 (N): C 176.335 176.335 174.566 1.769 RESID 492 (N): CA 54.488 54.488 55.736 -1.248 RESID 492 (N): CB 37.331 37.331 37.855 -0.524 RESID 492 (N): H 9.086 9.086 8.364 0.722 RESID 493 (T): N 110.420 110.420 113.102 -2.682 RESID 493 (T): HA 3.779 3.779 4.365 -0.586 RESID 493 (T): C 173.194 173.194 172.690 0.504 RESID 493 (T): CA 65.027 65.027 63.370 1.657 RESID 493 (T): CB 69.730 69.730 68.139 1.591 RESID 493 (T): H 7.782 7.782 8.283 -0.501 RESID 494 (K): N 121.968 121.968 120.956 1.012 RESID 494 (K): HA 4.067 4.067 4.373 -0.306 RESID 494 (K): C 177.470 177.470 174.287 3.183 RESID 494 (K): CA 58.009 58.009 57.052 0.957 RESID 494 (K): CB 32.586 32.586 35.725 -3.139 RESID 494 (K): H 7.652 7.652 8.744 -1.092 RESID 495 (N): N 108.525 108.525 115.224 -6.699 RESID 495 (N): HA 3.930 3.930 4.525 -0.595 RESID 495 (N): C 172.085 172.085 173.642 -1.557 RESID 495 (N): CA 54.413 54.413 52.844 1.569 RESID 495 (N): CB 39.048 39.048 39.532 -0.484 RESID 495 (N): H 8.197 8.197 7.444 0.753 RESID 496 (Y): N 118.076 118.076 121.265 -3.189 RESID 496 (Y): HA 4.793 4.793 4.562 0.231 RESID 496 (Y): C 175.074 175.074 175.101 -0.027 RESID 496 (Y): CA 57.671 57.671 57.586 0.086 RESID 496 (Y): CB 41.785 41.785 40.305 1.480 RESID 496 (Y): H 9.133 9.133 8.683 0.450 RESID 497 (S): N 116.400 116.400 114.903 1.497 RESID 497 (S): HA 5.345 5.345 4.560 0.785 RESID 497 (S): C 173.130 173.130 172.886 0.244 RESID 497 (S): CA 57.191 57.191 56.484 0.707 RESID 497 (S): CB 64.293 64.293 64.309 -0.016 RESID 497 (S): H 8.204 8.204 8.206 -0.002 RESID 498 (F): N 123.023 123.023 124.756 -1.733 RESID 498 (F): HA 4.810 4.810 4.849 -0.039 RESID 498 (F): C 175.275 175.275 174.272 1.003 RESID 498 (F): CA 57.007 57.007 56.283 0.724 RESID 498 (F): CB 42.989 42.989 43.779 -0.790 RESID 498 (F): H 9.054 9.054 9.282 -0.228 RESID 499 (S): N 117.002 117.002 116.338 0.664 RESID 499 (S): HA 4.997 4.997 4.860 0.137 RESID 499 (S): C 173.356 173.356 175.233 -1.877 RESID 499 (S): CA 57.357 57.357 57.200 0.157 RESID 499 (S): CB 65.301 65.301 65.316 -0.015 RESID 499 (S): H 8.804 8.804 8.467 0.337 RESID 500 (T): N 112.529 112.529 114.450 -1.921 RESID 500 (T): HA 3.820 3.820 3.958 -0.138 RESID 500 (T): C 174.378 174.378 175.808 -1.430 RESID 500 (T): CA 64.220 64.220 63.575 0.645 RESID 500 (T): CB 69.475 69.475 69.030 0.445 RESID 500 (T): H 7.559 7.559 8.149 -0.590 RESID 501 (G): N 112.234 112.234 113.319 -1.085 RESID 501 (G): C 174.342 174.342 172.422 1.920 RESID 501 (G): CA 43.795 43.795 44.674 -0.879 RESID 501 (G): H 8.409 8.409 8.505 -0.096 RESID 502 (T): N 120.411 120.411 118.667 1.744 RESID 502 (T): HA 5.487 5.487 5.079 0.408 RESID 502 (T): C 174.798 174.798 173.293 1.505 RESID 502 (T): CA 62.497 62.497 60.636 1.861 RESID 502 (T): CB 69.978 69.978 71.139 -1.161 RESID 502 (T): H 8.729 8.729 8.173 0.556 RESID 503 (S): N 123.023 123.023 120.730 2.293 RESID 503 (S): HA 5.409 5.409 5.121 0.288 RESID 503 (S): C 171.976 171.976 172.930 -0.954 RESID 503 (S): CA 58.675 58.675 56.712 1.963 RESID 503 (S): CB 67.607 67.607 66.173 1.434 RESID 503 (S): H 9.121 9.121 9.033 0.088 RESID 504 (T): N 118.388 118.388 119.048 -0.660 RESID 504 (T): HA 5.241 5.241 5.012 0.229 RESID 504 (T): C 172.930 172.930 172.821 0.109 RESID 504 (T): CA 62.672 62.672 62.334 0.338 RESID 504 (T): CB 70.641 70.641 71.187 -0.546 RESID 504 (T): H 9.445 9.445 8.743 0.702 RESID 505 (Y): N 129.195 129.195 129.185 0.010 RESID 505 (Y): HA 5.109 5.109 5.349 -0.240 RESID 505 (Y): C 173.063 173.063 173.757 -0.694 RESID 505 (Y): CA 57.280 57.280 55.934 1.346 RESID 505 (Y): CB 41.660 41.660 41.586 0.074 RESID 505 (Y): H 9.858 9.858 9.610 0.248 RESID 506 (T): N 124.861 124.861 123.492 1.369 RESID 506 (T): HA 4.288 4.288 4.970 -0.682 RESID 506 (T): C 171.472 171.472 172.140 -0.668 RESID 506 (T): CA 58.917 58.917 59.234 -0.317 RESID 506 (T): CB 70.055 70.055 70.767 -0.712 RESID 506 (T): H 7.906 7.906 8.945 -1.039 RESID 507 (P): HA 4.006 4.006 4.730 -0.724 RESID 507 (P): C 176.975 176.975 177.212 -0.237 RESID 507 (P): CA 62.998 62.998 62.328 0.670 RESID 507 (P): CB 32.374 32.374 32.819 -0.445 RESID 508 (G): N 108.823 108.823 109.433 -0.610 RESID 508 (G): C 173.757 173.757 174.450 -0.693 RESID 508 (G): CA 44.078 44.078 45.072 -0.994 RESID 508 (G): H 8.294 8.294 8.674 -0.380 RESID 509 (N): N 117.850 117.850 124.041 -6.191 RESID 509 (N): HA 4.723 4.723 4.506 0.217 RESID 509 (N): C 176.078 176.078 175.082 0.996 RESID 509 (N): CA 52.906 52.906 53.674 -0.768 RESID 509 (N): CB 39.922 39.922 37.849 2.073 RESID 509 (N): H 8.434 8.434 8.552 -0.118 RESID 510 (S): N 114.973 114.973 117.218 -2.245 RESID 510 (S): HA 4.133 4.133 4.235 -0.102 RESID 510 (S): C 174.773 174.773 175.692 -0.919 RESID 510 (S): CA 58.662 58.662 59.677 -1.015 RESID 510 (S): CB 62.209 62.209 63.430 -1.221 RESID 510 (S): H 8.819 8.819 8.775 0.044 RESID 511 (G): N 108.552 108.552 113.562 -5.010 RESID 511 (G): C 174.613 174.613 174.501 0.112 RESID 511 (G): CA 45.263 45.263 46.077 -0.814 RESID 511 (G): H 8.472 8.472 8.960 -0.488 RESID 512 (N): N 119.035 119.035 122.348 -3.313 RESID 512 (N): HA 4.770 4.770 4.695 0.075 RESID 512 (N): C 174.627 174.627 174.148 0.479 RESID 512 (N): CA 52.833 52.833 53.641 -0.808 RESID 512 (N): CB 39.771 39.771 39.365 0.406 RESID 512 (N): H 7.985 7.985 8.418 -0.433 RESID 513 (A): N 123.854 123.854 122.591 1.263 RESID 513 (A): HA 4.604 4.604 4.522 0.082 RESID 513 (A): C 178.511 178.511 176.825 1.686 RESID 513 (A): CA 52.699 52.699 51.743 0.956 RESID 513 (A): CB 20.408 20.408 20.057 0.351 RESID 513 (A): H 8.442 8.442 8.334 0.108 RESID 514 (G): N 108.880 108.880 112.209 -3.329 RESID 514 (G): C 173.104 173.104 174.270 -1.166 RESID 514 (G): CA 44.895 44.895 45.655 -0.760 RESID 514 (G): H 8.353 8.353 8.567 -0.214 RESID 515 (T): N 110.444 110.444 115.435 -4.991 RESID 515 (T): HA 4.504 4.504 4.416 0.088 RESID 515 (T): C 173.214 173.214 173.485 -0.271 RESID 515 (T): CA 60.947 60.947 60.889 0.058 RESID 515 (T): CB 72.111 72.111 70.420 1.691 RESID 515 (T): H 7.839 7.839 8.316 -0.477 RESID 516 (I): N 126.770 126.770 124.336 2.434 RESID 516 (I): HA 4.971 4.971 5.087 -0.116 RESID 516 (I): C 176.061 176.061 175.842 0.219 RESID 516 (I): CA 61.045 61.045 59.408 1.637 RESID 516 (I): CB 40.742 40.742 41.573 -0.831 RESID 516 (I): H 8.733 8.733 8.353 0.380 RESID 517 (T): N 121.307 121.307 119.206 2.101 RESID 517 (T): HA 4.693 4.693 4.701 -0.008 RESID 517 (T): C 173.622 173.622 173.206 0.416 RESID 517 (T): CA 59.692 59.692 59.883 -0.191 RESID 517 (T): CB 71.290 71.290 70.927 0.363 RESID 517 (T): H 9.270 9.270 8.973 0.297 RESID 518 (S): N 118.544 118.544 116.449 2.095 RESID 518 (S): HA 4.548 4.548 4.611 -0.063 RESID 518 (S): C 175.405 175.405 174.096 1.309 RESID 518 (S): CA 59.662 59.662 57.261 2.401 RESID 518 (S): CB 63.836 63.836 62.790 1.046 RESID 518 (S): H 8.667 8.667 8.458 0.209 RESID 519 (G): N 113.982 113.982 110.898 3.084 RESID 519 (G): C 171.714 171.714 173.150 -1.436 RESID 519 (G): CA 44.073 44.073 44.281 -0.208 RESID 519 (G): H 8.443 8.443 7.582 0.861 RESID 520 (A): N 120.741 120.741 126.298 -5.557 RESID 520 (A): HA 3.607 3.607 4.856 -1.249 RESID 520 (A): CA 49.463 49.463 50.838 -1.375 RESID 520 (A): CB 18.131 18.131 19.119 -0.988 RESID 520 (A): H 7.908 7.908 8.308 -0.400 RESID 521 (P): HA 4.042 4.042 4.429 -0.387 RESID 521 (P): C 175.467 175.467 176.707 -1.240 RESID 521 (P): CA 62.698 62.698 62.755 -0.057 RESID 521 (P): CB 31.864 31.864 32.494 -0.630 RESID 522 (A): N 122.930 122.930 126.021 -3.091 RESID 522 (A): HA 4.113 4.113 4.531 -0.418 RESID 522 (A): C 177.009 177.009 177.331 -0.322 RESID 522 (A): CA 51.956 51.956 51.766 0.190 RESID 522 (A): CB 19.689 19.689 18.256 1.433 RESID 522 (A): H 7.993 7.993 8.547 -0.554 N HA C CA CB H RESID 422 (T): 0.235 -0.051 0.619 -1.242 0.549 -0.135 RESID 423 (G): 2.628 ----- 1.217 0.425 ----- 0.904 RESID 424 (N): 1.553 -0.390 0.505 1.190 -3.029 0.320 RESID 425 (K): -1.022 0.583 1.713 -0.960 -0.199 -0.053 RESID 426 (V): -0.544 -0.350 -0.501 0.190 0.883 -0.257 RESID 427 (T): 0.843 0.155 -0.141 -0.124 -0.484 -0.333 RESID 428 (I): 0.588 -0.236 1.039 -0.550 1.296 -0.670 RESID 429 (Y): ----- -0.223 -0.726 2.982 1.313 -0.161 RESID 430 (Y): -0.201 -0.472 -1.087 2.288 1.304 0.693 RESID 431 (K): 5.485 0.323 -1.931 -0.142 0.829 0.480 RESID 432 (K): 0.922 0.021 3.489 -4.061 -0.708 ----- RESID 433 (G): 0.316 ----- -0.306 1.031 ----- -0.908 RESID 434 (F): 2.437 0.067 0.806 -1.914 -2.086 0.406 RESID 435 (N): 2.836 -0.210 2.109 2.809 0.870 -0.043 RESID 436 (S): -4.017 -0.089 -0.568 -2.087 -0.374 -0.011 RESID 437 (P): ----- 0.179 0.317 0.312 0.079 ----- RESID 438 (Y): 2.464 -0.006 -0.405 -0.953 -0.654 0.208 RESID 439 (I): -1.728 0.082 -2.735 -1.008 0.305 0.084 RESID 440 (H): 3.760 0.472 0.897 -0.163 3.436 0.555 RESID 441 (Y): -1.193 0.308 0.089 1.408 0.702 0.283 RESID 442 (R): -4.166 -0.241 ----- -0.430 -1.293 -0.683 RESID 443 (P): ----- -0.025 0.299 0.257 -0.056 ----- RESID 444 (A): -0.330 0.023 1.574 0.818 0.265 0.043 RESID 445 (G): 2.273 ----- 0.269 1.038 ----- 0.721 RESID 446 (G): 0.094 ----- 0.336 -0.088 ----- -0.121 RESID 447 (S): 2.742 0.120 0.351 -0.171 -0.469 0.337 RESID 448 (W): 1.203 -0.120 1.573 0.469 0.256 -0.144 RESID 449 (T): -1.730 -0.403 0.623 0.790 0.621 -0.707 RESID 450 (A): -1.820 0.303 1.497 -0.205 0.253 0.107 RESID 451 (A): 2.552 -0.241 -0.074 1.179 -2.570 0.894 RESID 452 (P): ----- -0.476 -3.657 1.736 0.663 ----- RESID 453 (G): 1.332 ----- -0.094 -1.631 ----- 0.737 RESID 454 (V): 3.075 -0.054 0.490 1.013 0.141 1.025 RESID 455 (K): 0.726 -1.177 0.383 1.061 0.459 -0.005 RESID 456 (M): -2.642 0.044 -0.376 -0.971 3.014 -0.354 RESID 457 (Q): -0.533 0.323 -0.124 -1.334 1.526 -0.200 RESID 458 (D): 2.839 0.067 1.472 2.050 -0.578 0.296 RESID 459 (A): -2.931 -0.359 -2.558 0.334 2.272 -0.439 RESID 460 (E): -6.047 0.418 -3.026 -0.924 -1.789 1.484 RESID 461 (I): 0.225 0.671 -1.521 -4.337 2.625 -1.528 RESID 462 (S): 9.768 -0.120 2.058 1.850 0.167 0.937 RESID 463 (G): 4.877 ----- 0.156 -0.543 ----- 0.756 RESID 464 (Y): -3.585 0.996 2.317 1.220 0.045 -0.225 RESID 465 (A): 5.808 0.032 0.247 0.725 2.513 0.866 RESID 466 (K): -1.129 0.516 -0.764 0.071 0.526 0.958 RESID 467 (I): -1.217 -0.174 -1.851 0.310 -0.225 -0.901 RESID 468 (T): -2.326 -0.083 -0.208 1.211 0.701 -0.370 RESID 469 (V): 1.371 -0.031 -0.259 -0.557 -0.620 0.157 RESID 470 (D): 1.184 0.121 0.608 -1.146 -0.115 -0.115 RESID 471 (I): 1.986 -0.055 0.854 0.260 -1.085 0.595 RESID 472 (G): 4.526 ----- 0.637 0.562 ----- 0.305 RESID 473 (S): 4.138 0.145 2.122 0.008 -0.290 0.590 RESID 474 (A): 0.932 -0.414 -0.025 1.419 -0.794 -0.406 RESID 475 (S): -5.959 0.235 -0.788 -2.041 1.197 0.060 RESID 476 (Q): -0.235 0.205 -0.289 -1.045 0.086 -0.266 RESID 477 (L): -0.038 -0.293 -0.271 -0.814 0.519 -0.150 RESID 478 (E): 2.779 0.297 0.020 -0.657 0.230 -0.503 RESID 479 (A): -0.563 0.090 -0.337 0.243 1.238 1.072 RESID 480 (A): -0.931 -0.216 -0.196 0.224 0.718 0.725 RESID 481 (F): -4.745 0.990 2.004 1.902 0.833 -0.342 RESID 482 (N): -5.426 0.584 -2.212 1.772 0.846 0.663 RESID 483 (D): -2.751 0.005 -0.089 -1.185 1.103 -0.651 RESID 484 (G): 1.882 ----- -1.298 -0.398 ----- 0.496 RESID 485 (N): 2.144 0.055 -1.410 -1.840 -0.073 0.377 RESID 486 (N): 0.516 -0.529 0.307 0.397 -0.435 0.218 RESID 487 (N): -2.875 0.174 -0.795 -0.646 0.224 -0.621 RESID 488 (W): -2.422 -0.058 0.302 1.737 0.499 0.506 RESID 489 (D): 3.221 0.221 0.914 -1.147 -1.302 0.918 RESID 490 (S): -1.971 0.788 0.974 -0.883 1.492 0.979 RESID 491 (N): -1.971 0.334 1.778 -1.282 -1.971 1.654 RESID 492 (N): 1.949 -0.027 1.769 -1.248 -0.524 0.722 RESID 493 (T): -2.682 -0.586 0.504 1.657 1.591 -0.501 RESID 494 (K): 1.012 -0.306 3.183 0.957 -3.139 -1.092 RESID 495 (N): -6.699 -0.595 -1.557 1.569 -0.484 0.753 RESID 496 (Y): -3.189 0.231 -0.027 0.086 1.480 0.450 RESID 497 (S): 1.497 0.785 0.244 0.707 -0.016 -0.002 RESID 498 (F): -1.733 -0.039 1.003 0.724 -0.790 -0.228 RESID 499 (S): 0.664 0.137 -1.877 0.157 -0.015 0.337 RESID 500 (T): -1.921 -0.138 -1.430 0.645 0.445 -0.590 RESID 501 (G): -1.085 ----- 1.920 -0.879 ----- -0.096 RESID 502 (T): 1.744 0.408 1.505 1.861 -1.161 0.556 RESID 503 (S): 2.293 0.288 -0.954 1.963 1.434 0.088 RESID 504 (T): -0.660 0.229 0.109 0.338 -0.546 0.702 RESID 505 (Y): 0.010 -0.240 -0.694 1.346 0.074 0.248 RESID 506 (T): 1.369 -0.682 -0.668 -0.317 -0.712 -1.039 RESID 507 (P): ----- -0.724 -0.237 0.670 -0.445 ----- RESID 508 (G): -0.610 ----- -0.693 -0.994 ----- -0.380 RESID 509 (N): -6.191 0.217 0.996 -0.768 2.073 -0.118 RESID 510 (S): -2.245 -0.102 -0.919 -1.015 -1.221 0.044 RESID 511 (G): -5.010 ----- 0.112 -0.814 ----- -0.488 RESID 512 (N): -3.313 0.075 0.479 -0.808 0.406 -0.433 RESID 513 (A): 1.263 0.082 1.686 0.956 0.351 0.108 RESID 514 (G): -3.329 ----- -1.166 -0.760 ----- -0.214 RESID 515 (T): -4.991 0.088 -0.271 0.058 1.691 -0.477 RESID 516 (I): 2.434 -0.116 0.219 1.637 -0.831 0.380 RESID 517 (T): 2.101 -0.008 0.416 -0.191 0.363 0.297 RESID 518 (S): 2.095 -0.063 1.309 2.401 1.046 0.209 RESID 519 (G): 3.084 ----- -1.436 -0.208 ----- 0.861 RESID 520 (A): -5.557 -1.249 ----- -1.375 -0.988 -0.400 RESID 521 (P): ----- -0.387 -1.240 -0.057 -0.630 ----- RESID 522 (A): -3.091 -0.418 -0.322 0.190 1.433 -0.554 DATA CS_STAT_INFO N RMS: 2.989 ppm Count: 95 Average Difference: 0.122 +/- 3.003 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 114 Average Difference: -0.018 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.274 ppm Count: 100 Average Difference: -0.085 +/- 1.277 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 102 Average Difference: -0.083 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.217 ppm Count: 88 Average Difference: -0.185 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 95 Average Difference: -0.108 +/- 0.592 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 174.249 -0.082 RESID 421 (G): CA 45.259 45.259 45.063 0.196 RESID 422 (T): N 113.380 113.380 114.827 -1.447 RESID 422 (T): HA 4.348 4.348 4.439 -0.091 RESID 422 (T): C 174.773 174.773 174.235 0.538 RESID 422 (T): CA 61.357 61.357 61.078 0.279 RESID 422 (T): CB 69.791 69.791 70.343 -0.552 RESID 422 (T): H 8.099 8.099 7.640 0.459 RESID 423 (G): N 113.124 113.124 109.943 3.181 RESID 423 (G): C 173.909 173.909 172.729 1.180 RESID 423 (G): CA 45.058 45.058 45.105 -0.047 RESID 423 (G): H 8.770 8.770 8.282 0.488 RESID 424 (N): N 121.226 121.226 120.824 0.402 RESID 424 (N): HA 4.574 4.574 4.801 -0.227 RESID 424 (N): C 174.450 174.450 173.843 0.607 RESID 424 (N): CA 53.237 53.237 52.549 0.688 RESID 424 (N): CB 38.520 38.520 41.873 -3.353 RESID 424 (N): H 8.988 8.988 8.428 0.560 RESID 425 (K): N 119.587 119.587 120.298 -0.711 RESID 425 (K): HA 5.129 5.129 4.522 0.607 RESID 425 (K): C 176.281 176.281 174.584 1.697 RESID 425 (K): CA 54.394 54.394 55.305 -0.911 RESID 425 (K): CB 35.448 35.448 35.734 -0.286 RESID 425 (K): H 8.354 8.354 8.403 -0.049 RESID 426 (V): N 124.203 124.203 125.016 -0.813 RESID 426 (V): HA 4.462 4.462 4.972 -0.510 RESID 426 (V): C 174.564 174.564 175.006 -0.442 RESID 426 (V): CA 61.369 61.369 60.918 0.451 RESID 426 (V): CB 34.432 34.432 33.826 0.606 RESID 426 (V): H 8.774 8.774 9.001 -0.227 RESID 427 (T): N 125.363 125.363 124.598 0.765 RESID 427 (T): HA 5.326 5.326 5.217 0.109 RESID 427 (T): C 173.108 173.108 173.252 -0.144 RESID 427 (T): CA 61.752 61.752 62.460 -0.708 RESID 427 (T): CB 69.860 69.860 70.534 -0.673 RESID 427 (T): H 8.851 8.851 9.177 -0.326 RESID 428 (I): N 127.015 127.015 126.518 0.497 RESID 428 (I): HA 4.656 4.656 4.944 -0.288 RESID 428 (I): C 175.404 175.404 174.363 1.041 RESID 428 (I): CA 59.880 59.880 60.368 -0.488 RESID 428 (I): CB 43.191 43.191 41.730 1.461 RESID 428 (I): H 8.628 8.628 9.258 -0.630 RESID 429 (Y): HA 5.169 5.169 5.414 -0.245 RESID 429 (Y): C 174.161 174.161 174.948 -0.787 RESID 429 (Y): CA 57.251 57.251 54.377 2.874 RESID 429 (Y): CB 40.383 40.383 39.434 0.948 RESID 429 (Y): H 9.069 9.069 9.135 -0.066 RESID 430 (Y): N 125.905 125.905 126.307 -0.402 RESID 430 (Y): HA 4.990 4.990 5.671 -0.681 RESID 430 (Y): C 173.359 173.359 174.254 -0.895 RESID 430 (Y): CA 56.630 56.630 54.472 2.158 RESID 430 (Y): CB 42.942 42.942 42.217 0.726 RESID 430 (Y): H 9.500 9.500 8.974 0.526 RESID 431 (K): N 131.688 131.688 126.262 5.426 RESID 431 (K): HA 3.362 3.362 2.482 0.880 RESID 431 (K): C 172.929 172.929 174.705 -1.776 RESID 431 (K): CA 55.867 55.867 55.364 0.503 RESID 431 (K): CB 33.171 33.171 32.476 0.695 RESID 431 (K): H 8.410 8.410 8.087 0.323 RESID 432 (K): N 125.124 125.124 126.347 -1.223 RESID 432 (K): HA 3.872 3.872 3.889 -0.017 RESID 432 (K): C 180.107 180.107 176.135 3.972 RESID 432 (K): CA 52.508 52.508 56.508 -4.000 RESID 432 (K): CB 31.654 31.654 32.097 -0.443 RESID 433 (G): N 112.761 112.761 112.314 0.447 RESID 433 (G): C 174.180 174.180 174.177 0.003 RESID 433 (G): CA 46.342 46.342 45.084 1.258 RESID 433 (G): H 7.585 7.585 8.264 -0.679 RESID 434 (F): N 121.529 121.529 118.010 3.519 RESID 434 (F): HA 4.691 4.691 4.660 0.031 RESID 434 (F): C 175.899 175.899 175.418 0.481 RESID 434 (F): CA 57.157 57.157 58.411 -1.254 RESID 434 (F): CB 38.472 38.472 40.758 -2.286 RESID 434 (F): H 8.454 8.454 7.741 0.713 RESID 435 (N): N 117.583 117.583 116.037 1.546 RESID 435 (N): HA 4.399 4.399 4.715 -0.316 RESID 435 (N): C 176.259 176.259 173.768 2.491 RESID 435 (N): CA 56.521 56.521 53.788 2.733 RESID 435 (N): CB 39.366 39.366 38.868 0.498 RESID 435 (N): H 8.513 8.513 8.591 -0.078 RESID 436 (S): N 112.889 112.889 117.222 -4.333 RESID 436 (S): HA 4.798 4.798 4.789 0.009 RESID 436 (S): C 171.151 171.151 171.630 -0.479 RESID 436 (S): CA 53.721 53.721 56.242 -2.521 RESID 436 (S): CB 63.834 63.834 64.037 -0.203 RESID 436 (S): H 8.315 8.315 8.215 0.100 RESID 437 (P): HA 4.562 4.562 4.309 0.253 RESID 437 (P): C 175.812 175.812 175.376 0.436 RESID 437 (P): CA 62.617 62.617 62.484 0.133 RESID 437 (P): CB 32.774 32.774 32.755 0.019 RESID 438 (Y): N 122.060 122.060 118.461 3.599 RESID 438 (Y): HA 4.830 4.830 4.782 0.048 RESID 438 (Y): C 174.732 174.732 174.761 -0.029 RESID 438 (Y): CA 56.729 56.729 56.988 -0.259 RESID 438 (Y): CB 40.758 40.758 41.107 -0.349 RESID 438 (Y): H 9.072 9.072 8.383 0.690 RESID 439 (I): N 118.018 118.018 121.254 -3.236 RESID 439 (I): HA 4.988 4.988 5.092 -0.104 RESID 439 (I): C 171.341 171.341 174.867 -3.526 RESID 439 (I): CA 58.573 58.573 59.223 -0.650 RESID 439 (I): CB 41.658 41.658 41.179 0.479 RESID 439 (I): H 9.164 9.164 8.832 0.332 RESID 440 (H): N 133.346 133.346 130.504 2.842 RESID 440 (H): HA 5.375 5.375 4.872 0.503 RESID 440 (H): C 174.947 174.947 173.841 1.106 RESID 440 (H): CA 53.801 53.801 54.265 -0.464 RESID 440 (H): CB 35.001 35.001 31.323 3.678 RESID 440 (H): H 8.843 8.843 8.728 0.115 RESID 441 (Y): N 121.863 121.863 123.673 -1.810 RESID 441 (Y): HA 6.057 6.057 5.985 0.072 RESID 441 (Y): C 173.567 173.567 173.355 0.212 RESID 441 (Y): CA 56.693 56.693 54.837 1.856 RESID 441 (Y): CB 42.796 42.796 41.888 0.908 RESID 441 (Y): H 8.231 8.231 8.003 0.228 RESID 442 (R): N 116.788 116.788 120.945 -4.157 RESID 442 (R): HA 4.631 4.631 4.789 -0.158 RESID 442 (R): CA 52.360 52.360 52.708 -0.348 RESID 442 (R): CB 32.314 32.314 33.597 -1.283 RESID 442 (R): H 8.456 8.456 9.191 -0.735 RESID 443 (P): HA 4.507 4.507 4.503 0.004 RESID 443 (P): C 176.258 176.258 175.917 0.341 RESID 443 (P): CA 62.244 62.244 61.967 0.278 RESID 443 (P): CB 32.197 32.197 32.334 -0.137 RESID 444 (A): N 125.666 125.666 126.046 -0.380 RESID 444 (A): HA 3.958 3.958 3.914 0.044 RESID 444 (A): C 179.221 179.221 177.395 1.826 RESID 444 (A): CA 54.180 54.180 53.385 0.795 RESID 444 (A): CB 18.420 18.420 17.749 0.671 RESID 444 (A): H 8.230 8.230 8.165 0.065 RESID 445 (G): N 112.217 112.217 109.952 2.265 RESID 445 (G): C 174.734 174.734 174.234 0.500 RESID 445 (G): CA 45.662 45.662 44.583 1.079 RESID 445 (G): H 8.591 8.591 8.022 0.569 RESID 446 (G): N 109.489 109.489 108.251 1.238 RESID 446 (G): C 173.379 173.379 172.741 0.638 RESID 446 (G): CA 44.117 44.117 44.001 0.117 RESID 446 (G): H 8.380 8.380 8.437 -0.057 RESID 447 (S): N 117.275 117.275 114.742 2.533 RESID 447 (S): HA 4.637 4.637 4.539 0.098 RESID 447 (S): C 173.759 173.759 173.426 0.333 RESID 447 (S): CA 57.410 57.410 57.497 -0.087 RESID 447 (S): CB 65.022 65.022 65.309 -0.287 RESID 447 (S): H 8.585 8.585 8.275 0.310 RESID 448 (W): N 123.426 123.426 122.215 1.211 RESID 448 (W): HA 4.393 4.393 4.505 -0.112 RESID 448 (W): C 178.997 178.997 177.437 1.560 RESID 448 (W): CA 58.166 58.166 57.658 0.508 RESID 448 (W): CB 30.606 30.606 30.185 0.421 RESID 448 (W): H 8.346 8.346 8.520 -0.174 RESID 449 (T): N 111.168 111.168 115.340 -4.172 RESID 449 (T): HA 3.978 3.978 4.365 -0.387 RESID 449 (T): C 174.707 174.707 173.972 0.735 RESID 449 (T): CA 61.317 61.317 61.622 -0.305 RESID 449 (T): CB 70.526 70.526 69.562 0.964 RESID 449 (T): H 7.888 7.888 8.595 -0.707 RESID 450 (A): N 122.982 122.982 123.586 -0.604 RESID 450 (A): HA 4.399 4.399 4.266 0.133 RESID 450 (A): C 178.443 178.443 176.481 1.962 RESID 450 (A): CA 51.884 51.884 51.472 0.412 RESID 450 (A): CB 18.061 18.061 18.107 -0.046 RESID 450 (A): H 8.383 8.383 8.361 0.022 RESID 451 (A): N 129.780 129.780 127.227 2.553 RESID 451 (A): HA 3.858 3.858 4.075 -0.217 RESID 451 (A): C 175.997 175.997 175.697 0.300 RESID 451 (A): CA 51.811 51.811 50.520 1.291 RESID 451 (A): CB 16.246 16.246 18.629 -2.383 RESID 451 (A): H 8.778 8.778 7.981 0.797 RESID 452 (P): HA 3.844 3.844 4.283 -0.439 RESID 452 (P): C 173.297 173.297 176.841 -3.544 RESID 452 (P): CA 63.732 63.732 62.235 1.497 RESID 452 (P): CB 33.646 33.646 31.843 1.803 RESID 453 (G): N 112.150 112.150 112.268 -0.118 RESID 453 (G): C 174.011 174.011 173.778 0.233 RESID 453 (G): CA 43.995 43.995 45.405 -1.410 RESID 453 (G): H 8.685 8.685 7.475 1.210 RESID 454 (V): N 123.276 123.276 123.591 -0.315 RESID 454 (V): HA 4.346 4.346 4.321 0.025 RESID 454 (V): C 174.782 174.782 175.414 -0.632 RESID 454 (V): CA 60.959 60.959 60.367 0.592 RESID 454 (V): CB 34.857 34.857 34.893 -0.036 RESID 454 (V): H 9.287 9.287 8.544 0.743 RESID 455 (K): N 128.135 128.135 130.097 -1.962 RESID 455 (K): HA 3.061 3.061 4.144 -1.083 RESID 455 (K): C 176.438 176.438 176.333 0.105 RESID 455 (K): CA 57.223 57.223 56.964 0.259 RESID 455 (K): CB 32.619 32.619 31.614 1.005 RESID 455 (K): H 8.443 8.443 8.762 -0.320 RESID 456 (M): N 124.850 124.850 126.822 -1.972 RESID 456 (M): HA 4.207 4.207 4.205 0.002 RESID 456 (M): C 175.590 175.590 176.453 -0.863 RESID 456 (M): CA 56.409 56.409 57.638 -1.229 RESID 456 (M): CB 34.978 34.978 32.469 2.509 RESID 456 (M): H 8.121 8.121 8.206 -0.085 RESID 457 (Q): N 121.555 121.555 122.620 -1.065 RESID 457 (Q): HA 4.393 4.393 4.140 0.253 RESID 457 (Q): C 175.737 175.737 175.736 0.001 RESID 457 (Q): CA 54.783 54.783 56.850 -2.067 RESID 457 (Q): CB 30.307 30.307 29.099 1.208 RESID 457 (Q): H 8.441 8.441 8.756 -0.315 RESID 458 (D): N 121.629 121.629 119.171 2.458 RESID 458 (D): HA 4.731 4.731 4.597 0.134 RESID 458 (D): C 176.733 176.733 175.170 1.563 RESID 458 (D): CA 56.257 56.257 54.330 1.927 RESID 458 (D): CB 40.358 40.358 41.035 -0.677 RESID 458 (D): H 8.720 8.720 8.442 0.278 RESID 459 (A): N 122.646 122.646 125.290 -2.644 RESID 459 (A): HA 4.292 4.292 4.649 -0.357 RESID 459 (A): C 175.201 175.201 177.743 -2.542 RESID 459 (A): CA 50.556 50.556 50.294 0.262 RESID 459 (A): CB 21.948 21.948 20.087 1.861 RESID 459 (A): H 8.423 8.423 8.851 -0.428 RESID 460 (E): N 120.190 120.190 127.233 -7.043 RESID 460 (E): HA 4.307 4.307 3.968 0.339 RESID 460 (E): C 174.722 174.722 178.187 -3.465 RESID 460 (E): CA 57.519 57.519 58.171 -0.652 RESID 460 (E): CB 27.336 27.336 29.281 -1.945 RESID 460 (E): H 10.341 10.341 8.902 1.439 RESID 461 (I): N 119.473 119.473 118.988 0.485 RESID 461 (I): HA 4.311 4.311 3.569 0.742 RESID 461 (I): C 174.959 174.959 175.965 -1.006 RESID 461 (I): CA 58.966 58.966 64.326 -5.360 RESID 461 (I): CB 39.745 39.745 38.002 1.743 RESID 461 (I): H 6.466 6.466 7.840 -1.374 RESID 462 (S): N 121.292 121.292 111.594 9.698 RESID 462 (S): HA 4.297 4.297 4.489 -0.192 RESID 462 (S): C 175.624 175.624 173.185 2.439 RESID 462 (S): CA 60.112 60.112 58.442 1.670 RESID 462 (S): CB 63.116 63.116 62.455 0.662 RESID 462 (S): H 8.584 8.584 7.550 1.034 RESID 463 (G): N 111.896 111.896 107.628 4.268 RESID 463 (G): C 173.823 173.823 173.463 0.360 RESID 463 (G): CA 44.879 44.879 45.694 -0.815 RESID 463 (G): H 8.623 8.623 8.005 0.618 RESID 464 (Y): N 116.379 116.379 119.658 -3.279 RESID 464 (Y): HA 5.698 5.698 4.735 0.963 RESID 464 (Y): C 175.693 175.693 173.334 2.359 RESID 464 (Y): CA 56.612 56.612 56.717 -0.105 RESID 464 (Y): CB 41.924 41.924 42.653 -0.729 RESID 464 (Y): H 7.803 7.803 8.121 -0.318 RESID 465 (A): N 126.206 126.206 120.137 6.069 RESID 465 (A): HA 5.337 5.337 5.445 -0.108 RESID 465 (A): C 176.129 176.129 175.866 0.263 RESID 465 (A): CA 50.456 50.456 49.795 0.661 RESID 465 (A): CB 24.346 24.346 22.168 2.178 RESID 465 (A): H 9.910 9.910 9.213 0.697 RESID 466 (K): N 120.226 120.226 120.561 -0.335 RESID 466 (K): HA 5.672 5.672 5.218 0.454 RESID 466 (K): C 173.880 173.880 174.682 -0.802 RESID 466 (K): CA 55.406 55.406 55.307 0.099 RESID 466 (K): CB 37.160 37.160 36.804 0.356 RESID 466 (K): H 9.373 9.373 8.444 0.929 RESID 467 (I): N 120.505 120.505 121.017 -0.512 RESID 467 (I): HA 4.403 4.403 4.759 -0.356 RESID 467 (I): C 171.247 171.247 173.077 -1.830 RESID 467 (I): CA 60.382 60.382 60.038 0.344 RESID 467 (I): CB 42.534 42.534 42.800 -0.266 RESID 467 (I): H 8.085 8.085 8.886 -0.801 RESID 468 (T): N 122.247 122.247 124.678 -2.431 RESID 468 (T): HA 5.301 5.301 5.321 -0.020 RESID 468 (T): C 173.694 173.694 173.878 -0.184 RESID 468 (T): CA 61.871 61.871 60.661 1.210 RESID 468 (T): CB 70.649 70.649 69.838 0.811 RESID 468 (T): H 7.954 7.954 8.324 -0.370 RESID 469 (V): N 126.076 126.076 123.914 2.162 RESID 469 (V): HA 4.111 4.111 4.063 0.048 RESID 469 (V): C 173.826 173.826 173.868 -0.042 RESID 469 (V): CA 60.199 60.199 60.395 -0.196 RESID 469 (V): CB 35.049 35.049 35.233 -0.184 RESID 469 (V): H 9.242 9.242 9.093 0.149 RESID 470 (D): N 126.346 126.346 126.243 0.103 RESID 470 (D): HA 4.913 4.913 4.719 0.194 RESID 470 (D): C 177.013 177.013 176.199 0.814 RESID 470 (D): CA 53.014 53.014 54.251 -1.237 RESID 470 (D): CB 41.919 41.919 42.016 -0.097 RESID 470 (D): H 8.476 8.476 8.585 -0.109 RESID 471 (I): N 118.935 118.935 117.062 1.873 RESID 471 (I): HA 4.538 4.538 4.622 -0.084 RESID 471 (I): C 176.991 176.991 176.038 0.953 RESID 471 (I): CA 59.992 59.992 59.668 0.324 RESID 471 (I): CB 38.002 38.002 38.978 -0.976 RESID 471 (I): H 8.728 8.728 8.353 0.375 RESID 472 (G): N 114.498 114.498 109.962 4.536 RESID 472 (G): C 174.971 174.971 174.484 0.487 RESID 472 (G): CA 47.668 47.668 46.885 0.783 RESID 472 (G): H 9.078 9.078 8.782 0.296 RESID 473 (S): N 120.546 120.546 115.640 4.906 RESID 473 (S): HA 4.426 4.426 4.293 0.133 RESID 473 (S): C 174.975 174.975 172.712 2.263 RESID 473 (S): CA 58.417 58.417 58.439 -0.022 RESID 473 (S): CB 63.632 63.632 63.793 -0.161 RESID 473 (S): H 8.808 8.808 8.496 0.312 RESID 474 (A): N 125.402 125.402 124.176 1.226 RESID 474 (A): HA 4.366 4.366 4.725 -0.359 RESID 474 (A): C 176.116 176.116 176.098 0.018 RESID 474 (A): CA 52.372 52.372 51.072 1.300 RESID 474 (A): CB 20.315 20.315 21.114 -0.799 RESID 474 (A): H 7.738 7.738 8.161 -0.423 RESID 475 (S): N 110.149 110.149 116.518 -6.369 RESID 475 (S): HA 4.539 4.539 4.427 0.112 RESID 475 (S): C 173.662 173.662 173.890 -0.228 RESID 475 (S): CA 58.121 58.121 59.380 -1.259 RESID 475 (S): CB 65.000 65.000 63.492 1.508 RESID 475 (S): H 8.756 8.756 8.711 0.045 RESID 476 (Q): N 117.023 117.023 116.777 0.246 RESID 476 (Q): HA 5.058 5.058 4.848 0.210 RESID 476 (Q): C 173.042 173.042 173.330 -0.288 RESID 476 (Q): CA 54.224 54.224 55.015 -0.791 RESID 476 (Q): CB 33.609 33.609 33.896 -0.287 RESID 476 (Q): H 7.139 7.139 7.413 -0.274 RESID 477 (L): N 121.156 121.156 120.474 0.682 RESID 477 (L): HA 4.746 4.746 4.999 -0.253 RESID 477 (L): C 173.922 173.922 173.781 0.141 RESID 477 (L): CA 53.508 53.508 54.101 -0.593 RESID 477 (L): CB 47.280 47.280 46.734 0.546 RESID 477 (L): H 9.149 9.149 9.176 -0.027 RESID 478 (E): N 126.375 126.375 124.401 1.974 RESID 478 (E): HA 5.356 5.356 5.270 0.086 RESID 478 (E): C 175.481 175.481 174.890 0.591 RESID 478 (E): CA 54.597 54.597 54.211 0.386 RESID 478 (E): CB 32.759 32.759 33.090 -0.331 RESID 478 (E): H 8.558 8.558 9.020 -0.462 RESID 479 (A): N 124.321 124.321 127.360 -3.039 RESID 479 (A): HA 5.792 5.792 5.874 -0.082 RESID 479 (A): C 174.955 174.955 175.264 -0.309 RESID 479 (A): CA 51.141 51.141 50.178 0.963 RESID 479 (A): CB 25.094 25.094 23.840 1.254 RESID 479 (A): H 9.614 9.614 8.729 0.885 RESID 480 (A): N 120.954 120.954 121.682 -0.728 RESID 480 (A): HA 4.794 4.794 5.134 -0.340 RESID 480 (A): C 174.782 174.782 175.238 -0.456 RESID 480 (A): CA 51.257 51.257 50.942 0.315 RESID 480 (A): CB 23.214 23.214 22.696 0.518 RESID 480 (A): H 9.346 9.346 8.865 0.481 RESID 481 (F): N 117.021 117.021 121.384 -4.363 RESID 481 (F): HA 5.884 5.884 5.203 0.681 RESID 481 (F): C 175.044 175.044 173.565 1.479 RESID 481 (F): CA 56.588 56.588 55.338 1.250 RESID 481 (F): CB 43.263 43.263 43.118 0.145 RESID 481 (F): H 8.351 8.351 8.638 -0.287 RESID 482 (N): N 116.362 116.362 121.122 -4.760 RESID 482 (N): HA 5.108 5.108 4.897 0.211 RESID 482 (N): C 172.088 172.088 173.093 -1.005 RESID 482 (N): CA 53.710 53.710 52.150 1.560 RESID 482 (N): CB 41.348 41.348 42.562 -1.214 RESID 482 (N): H 9.077 9.077 8.587 0.490 RESID 483 (D): N 118.002 118.002 117.985 0.017 RESID 483 (D): HA 4.184 4.184 4.452 -0.268 RESID 483 (D): C 177.271 177.271 175.304 1.967 RESID 483 (D): CA 52.301 52.301 52.634 -0.333 RESID 483 (D): CB 40.887 40.887 39.620 1.267 RESID 483 (D): H 7.482 7.482 8.162 -0.680 RESID 484 (G): N 110.602 110.602 109.177 1.425 RESID 484 (G): C 173.156 173.156 172.426 0.730 RESID 484 (G): CA 45.615 45.615 45.023 0.592 RESID 484 (G): H 8.696 8.696 8.335 0.361 RESID 485 (N): N 120.867 120.867 117.527 3.340 RESID 485 (N): HA 4.704 4.704 4.104 0.600 RESID 485 (N): C 174.442 174.442 174.203 0.239 RESID 485 (N): CA 52.311 52.311 53.409 -1.098 RESID 485 (N): CB 39.491 39.491 38.202 1.289 RESID 485 (N): H 8.371 8.371 7.991 0.380 RESID 486 (N): N 113.518 113.518 118.610 -5.092 RESID 486 (N): HA 4.178 4.178 4.720 -0.542 RESID 486 (N): C 173.845 173.845 174.525 -0.680 RESID 486 (N): CA 54.486 54.486 54.464 0.022 RESID 486 (N): CB 38.267 38.267 38.872 -0.605 RESID 486 (N): H 8.700 8.700 8.329 0.371 RESID 487 (N): N 118.464 118.464 118.754 -0.290 RESID 487 (N): HA 5.058 5.058 4.671 0.387 RESID 487 (N): C 173.449 173.449 173.901 -0.452 RESID 487 (N): CA 53.268 53.268 52.480 0.788 RESID 487 (N): CB 38.813 38.813 37.298 1.515 RESID 487 (N): H 7.975 7.975 7.982 -0.007 RESID 488 (W): N 120.817 120.817 123.050 -2.233 RESID 488 (W): HA 4.822 4.822 5.121 -0.299 RESID 488 (W): C 176.268 176.268 176.214 0.054 RESID 488 (W): CA 57.178 57.178 56.121 1.057 RESID 488 (W): CB 32.331 32.331 32.066 0.265 RESID 488 (W): H 8.771 8.771 7.964 0.807 RESID 489 (D): N 122.179 122.179 119.571 2.608 RESID 489 (D): HA 5.196 5.196 5.030 0.166 RESID 489 (D): C 175.441 175.441 174.503 0.938 RESID 489 (D): CA 53.345 53.345 54.572 -1.227 RESID 489 (D): CB 41.968 41.968 43.483 -1.516 RESID 489 (D): H 9.795 9.795 8.947 0.848 RESID 490 (S): N 117.314 117.314 117.000 0.314 RESID 490 (S): HA 5.084 5.084 4.561 0.523 RESID 490 (S): C 175.277 175.277 174.555 0.722 RESID 490 (S): CA 56.099 56.099 56.904 -0.805 RESID 490 (S): CB 66.550 66.550 65.357 1.193 RESID 490 (S): H 9.238 9.238 8.315 0.923 RESID 491 (N): N 122.911 122.911 126.085 -3.174 RESID 491 (N): HA 4.367 4.367 3.765 0.602 RESID 491 (N): C 176.857 176.857 175.081 1.776 RESID 491 (N): CA 53.192 53.192 54.194 -1.002 RESID 491 (N): CB 35.574 35.574 37.762 -2.188 RESID 491 (N): H 8.536 8.536 6.961 1.575 RESID 492 (N): N 116.146 116.146 115.240 0.906 RESID 492 (N): HA 4.385 4.385 4.526 -0.141 RESID 492 (N): C 176.335 176.335 174.832 1.503 RESID 492 (N): CA 54.488 54.488 55.622 -1.134 RESID 492 (N): CB 37.331 37.331 37.973 -0.642 RESID 492 (N): H 9.086 9.086 8.499 0.587 RESID 493 (T): N 110.420 110.420 112.721 -2.301 RESID 493 (T): HA 3.779 3.779 4.322 -0.543 RESID 493 (T): C 173.194 173.194 173.057 0.137 RESID 493 (T): CA 65.027 65.027 63.268 1.759 RESID 493 (T): CB 69.730 69.730 68.516 1.214 RESID 493 (T): H 7.782 7.782 8.163 -0.381 RESID 494 (K): N 121.968 121.968 119.686 2.282 RESID 494 (K): HA 4.067 4.067 4.455 -0.388 RESID 494 (K): C 177.470 177.470 174.872 2.598 RESID 494 (K): CA 58.009 58.009 56.205 1.804 RESID 494 (K): CB 32.586 32.586 35.955 -3.369 RESID 494 (K): H 7.652 7.652 8.539 -0.887 RESID 495 (N): N 108.525 108.525 115.348 -6.823 RESID 495 (N): HA 3.930 3.930 4.530 -0.600 RESID 495 (N): C 172.085 172.085 173.446 -1.361 RESID 495 (N): CA 54.413 54.413 53.192 1.221 RESID 495 (N): CB 39.048 39.048 39.719 -0.671 RESID 495 (N): H 8.197 8.197 7.650 0.547 RESID 496 (Y): N 118.076 118.076 120.700 -2.624 RESID 496 (Y): HA 4.793 4.793 4.591 0.202 RESID 496 (Y): C 175.074 175.074 175.435 -0.361 RESID 496 (Y): CA 57.671 57.671 57.097 0.574 RESID 496 (Y): CB 41.785 41.785 40.301 1.484 RESID 496 (Y): H 9.133 9.133 8.628 0.505 RESID 497 (S): N 116.400 116.400 116.597 -0.197 RESID 497 (S): HA 5.345 5.345 4.695 0.650 RESID 497 (S): C 173.130 173.130 172.860 0.270 RESID 497 (S): CA 57.191 57.191 56.929 0.262 RESID 497 (S): CB 64.293 64.293 64.582 -0.288 RESID 497 (S): H 8.204 8.204 8.219 -0.015 RESID 498 (F): N 123.023 123.023 124.928 -1.905 RESID 498 (F): HA 4.810 4.810 4.899 -0.089 RESID 498 (F): C 175.275 175.275 174.613 0.662 RESID 498 (F): CA 57.007 57.007 56.089 0.918 RESID 498 (F): CB 42.989 42.989 42.982 0.007 RESID 498 (F): H 9.054 9.054 9.087 -0.033 RESID 499 (S): N 117.002 117.002 116.976 0.026 RESID 499 (S): HA 4.997 4.997 4.841 0.156 RESID 499 (S): C 173.356 173.356 174.631 -1.275 RESID 499 (S): CA 57.357 57.357 57.117 0.240 RESID 499 (S): CB 65.301 65.301 64.861 0.440 RESID 499 (S): H 8.804 8.804 8.596 0.208 RESID 500 (T): N 112.529 112.529 114.768 -2.239 RESID 500 (T): HA 3.820 3.820 3.805 0.015 RESID 500 (T): C 174.378 174.378 175.389 -1.011 RESID 500 (T): CA 64.220 64.220 63.570 0.650 RESID 500 (T): CB 69.475 69.475 68.914 0.561 RESID 500 (T): H 7.559 7.559 8.247 -0.688 RESID 501 (G): N 112.234 112.234 112.764 -0.530 RESID 501 (G): C 174.342 174.342 172.010 2.332 RESID 501 (G): CA 43.795 43.795 44.699 -0.904 RESID 501 (G): H 8.409 8.409 8.372 0.037 RESID 502 (T): N 120.411 120.411 117.223 3.188 RESID 502 (T): HA 5.487 5.487 5.254 0.233 RESID 502 (T): C 174.798 174.798 173.372 1.426 RESID 502 (T): CA 62.497 62.497 60.829 1.668 RESID 502 (T): CB 69.978 69.978 71.121 -1.143 RESID 502 (T): H 8.729 8.729 8.105 0.624 RESID 503 (S): N 123.023 123.023 121.424 1.599 RESID 503 (S): HA 5.409 5.409 5.132 0.277 RESID 503 (S): C 171.976 171.976 173.072 -1.096 RESID 503 (S): CA 58.675 58.675 56.467 2.208 RESID 503 (S): CB 67.607 67.607 66.191 1.416 RESID 503 (S): H 9.121 9.121 9.140 -0.019 RESID 504 (T): N 118.388 118.388 118.758 -0.370 RESID 504 (T): HA 5.241 5.241 5.149 0.092 RESID 504 (T): C 172.930 172.930 172.945 -0.015 RESID 504 (T): CA 62.672 62.672 61.928 0.744 RESID 504 (T): CB 70.641 70.641 71.117 -0.476 RESID 504 (T): H 9.445 9.445 8.790 0.655 RESID 505 (Y): N 129.195 129.195 128.849 0.346 RESID 505 (Y): HA 5.109 5.109 5.506 -0.397 RESID 505 (Y): C 173.063 173.063 173.848 -0.785 RESID 505 (Y): CA 57.280 57.280 55.553 1.727 RESID 505 (Y): CB 41.660 41.660 41.972 -0.312 RESID 505 (Y): H 9.858 9.858 9.632 0.226 RESID 506 (T): N 124.861 124.861 123.088 1.773 RESID 506 (T): HA 4.288 4.288 4.786 -0.498 RESID 506 (T): C 171.472 171.472 171.671 -0.199 RESID 506 (T): CA 58.917 58.917 58.642 0.275 RESID 506 (T): CB 70.055 70.055 71.423 -1.368 RESID 506 (T): H 7.906 7.906 8.896 -0.990 RESID 507 (P): HA 4.006 4.006 4.517 -0.511 RESID 507 (P): C 176.975 176.975 176.795 0.180 RESID 507 (P): CA 62.998 62.998 62.390 0.608 RESID 507 (P): CB 32.374 32.374 32.789 -0.415 RESID 508 (G): N 108.823 108.823 108.584 0.239 RESID 508 (G): C 173.757 173.757 173.149 0.608 RESID 508 (G): CA 44.078 44.078 44.340 -0.262 RESID 508 (G): H 8.294 8.294 8.233 0.061 RESID 509 (N): N 117.850 117.850 117.378 0.472 RESID 509 (N): HA 4.723 4.723 4.627 0.096 RESID 509 (N): C 176.078 176.078 173.876 2.202 RESID 509 (N): CA 52.906 52.906 53.148 -0.242 RESID 509 (N): CB 39.922 39.922 38.766 1.156 RESID 509 (N): H 8.434 8.434 8.380 0.054 RESID 510 (S): N 114.973 114.973 116.990 -2.017 RESID 510 (S): HA 4.133 4.133 4.323 -0.190 RESID 510 (S): C 174.773 174.773 176.252 -1.479 RESID 510 (S): CA 58.662 58.662 58.861 -0.199 RESID 510 (S): CB 62.209 62.209 63.565 -1.356 RESID 510 (S): H 8.819 8.819 8.718 0.101 RESID 511 (G): N 108.552 108.552 114.074 -5.522 RESID 511 (G): C 174.613 174.613 174.162 0.451 RESID 511 (G): CA 45.263 45.263 45.435 -0.172 RESID 511 (G): H 8.472 8.472 8.761 -0.289 RESID 512 (N): N 119.035 119.035 120.602 -1.567 RESID 512 (N): HA 4.770 4.770 4.793 -0.023 RESID 512 (N): C 174.627 174.627 173.580 1.047 RESID 512 (N): CA 52.833 52.833 53.175 -0.342 RESID 512 (N): CB 39.771 39.771 40.316 -0.545 RESID 512 (N): H 7.985 7.985 8.072 -0.087 RESID 513 (A): N 123.854 123.854 122.430 1.424 RESID 513 (A): HA 4.604 4.604 4.504 0.100 RESID 513 (A): C 178.511 178.511 176.308 2.203 RESID 513 (A): CA 52.699 52.699 52.102 0.597 RESID 513 (A): CB 20.408 20.408 20.493 -0.085 RESID 513 (A): H 8.442 8.442 8.268 0.174 RESID 514 (G): N 108.880 108.880 112.576 -3.696 RESID 514 (G): C 173.104 173.104 174.590 -1.486 RESID 514 (G): CA 44.895 44.895 45.586 -0.691 RESID 514 (G): H 8.353 8.353 8.418 -0.065 RESID 515 (T): N 110.444 110.444 116.920 -6.476 RESID 515 (T): HA 4.504 4.504 4.684 -0.180 RESID 515 (T): C 173.214 173.214 173.918 -0.704 RESID 515 (T): CA 60.947 60.947 61.135 -0.188 RESID 515 (T): CB 72.111 72.111 70.365 1.746 RESID 515 (T): H 7.839 7.839 8.624 -0.785 RESID 516 (I): N 126.770 126.770 125.159 1.611 RESID 516 (I): HA 4.971 4.971 5.341 -0.370 RESID 516 (I): C 176.061 176.061 175.721 0.340 RESID 516 (I): CA 61.045 61.045 59.566 1.480 RESID 516 (I): CB 40.742 40.742 41.711 -0.969 RESID 516 (I): H 8.733 8.733 8.573 0.160 RESID 517 (T): N 121.307 121.307 120.166 1.141 RESID 517 (T): HA 4.693 4.693 4.756 -0.063 RESID 517 (T): C 173.622 173.622 173.274 0.348 RESID 517 (T): CA 59.692 59.692 59.536 0.156 RESID 517 (T): CB 71.290 71.290 70.677 0.613 RESID 517 (T): H 9.270 9.270 8.910 0.360 RESID 518 (S): N 118.544 118.544 116.519 2.025 RESID 518 (S): HA 4.548 4.548 4.687 -0.139 RESID 518 (S): C 175.405 175.405 174.120 1.285 RESID 518 (S): CA 59.662 59.662 57.216 2.446 RESID 518 (S): CB 63.836 63.836 62.902 0.934 RESID 518 (S): H 8.667 8.667 8.533 0.134 RESID 519 (G): N 113.982 113.982 110.767 3.215 RESID 519 (G): C 171.714 171.714 172.790 -1.076 RESID 519 (G): CA 44.073 44.073 44.422 -0.349 RESID 519 (G): H 8.443 8.443 7.516 0.927 RESID 520 (A): N 120.741 120.741 125.724 -4.983 RESID 520 (A): HA 3.607 3.607 4.665 -1.058 RESID 520 (A): CA 49.463 49.463 50.796 -1.333 RESID 520 (A): CB 18.131 18.131 19.471 -1.340 RESID 520 (A): H 7.908 7.908 8.195 -0.287 RESID 521 (P): HA 4.042 4.042 4.354 -0.312 RESID 521 (P): C 175.467 175.467 176.427 -0.960 RESID 521 (P): CA 62.698 62.698 62.650 0.048 RESID 521 (P): CB 31.864 31.864 32.343 -0.479 RESID 522 (A): N 122.930 122.930 126.133 -3.203 RESID 522 (A): HA 4.113 4.113 4.463 -0.350 RESID 522 (A): C 177.009 177.009 178.116 -1.107 RESID 522 (A): CA 51.956 51.956 51.301 0.655 RESID 522 (A): CB 19.689 19.689 18.133 1.556 RESID 522 (A): H 7.993 7.993 8.374 -0.381 N HA C CA CB H RESID 422 (T): -1.447 -0.091 0.538 0.279 -0.552 0.459 RESID 423 (G): 3.181 ----- 1.180 -0.047 ----- 0.488 RESID 424 (N): 0.402 -0.227 0.607 0.688 -3.353 0.560 RESID 425 (K): -0.711 0.607 1.697 -0.911 -0.286 -0.049 RESID 426 (V): -0.813 -0.510 -0.442 0.451 0.606 -0.227 RESID 427 (T): 0.765 0.109 -0.144 -0.708 -0.673 -0.326 RESID 428 (I): 0.497 -0.288 1.041 -0.488 1.461 -0.630 RESID 429 (Y): ----- -0.245 -0.787 2.874 0.948 -0.066 RESID 430 (Y): -0.402 -0.681 -0.895 2.158 0.726 0.526 RESID 431 (K): 5.426 0.880 -1.776 0.503 0.695 0.323 RESID 432 (K): -1.223 -0.017 3.972 -4.000 -0.443 ----- RESID 433 (G): 0.447 ----- 0.003 1.258 ----- -0.679 RESID 434 (F): 3.519 0.031 0.481 -1.254 -2.286 0.713 RESID 435 (N): 1.546 -0.316 2.491 2.733 0.498 -0.078 RESID 436 (S): -4.333 0.009 -0.479 -2.521 -0.203 0.100 RESID 437 (P): ----- 0.253 0.436 0.133 0.019 ----- RESID 438 (Y): 3.599 0.048 -0.029 -0.259 -0.349 0.690 RESID 439 (I): -3.236 -0.104 -3.526 -0.650 0.479 0.332 RESID 440 (H): 2.842 0.503 1.106 -0.464 3.678 0.115 RESID 441 (Y): -1.810 0.072 0.212 1.856 0.908 0.228 RESID 442 (R): -4.157 -0.158 ----- -0.348 -1.283 -0.735 RESID 443 (P): ----- 0.004 0.341 0.278 -0.137 ----- RESID 444 (A): -0.380 0.044 1.826 0.795 0.671 0.065 RESID 445 (G): 2.265 ----- 0.500 1.079 ----- 0.569 RESID 446 (G): 1.238 ----- 0.638 0.117 ----- -0.057 RESID 447 (S): 2.533 0.098 0.333 -0.087 -0.287 0.310 RESID 448 (W): 1.211 -0.112 1.560 0.508 0.421 -0.174 RESID 449 (T): -4.172 -0.387 0.735 -0.305 0.964 -0.707 RESID 450 (A): -0.604 0.133 1.962 0.412 -0.046 0.022 RESID 451 (A): 2.553 -0.217 0.300 1.291 -2.383 0.797 RESID 452 (P): ----- -0.439 -3.544 1.497 1.803 ----- RESID 453 (G): -0.118 ----- 0.233 -1.410 ----- 1.210 RESID 454 (V): -0.315 0.025 -0.632 0.592 -0.036 0.743 RESID 455 (K): -1.962 -1.083 0.105 0.259 1.005 -0.320 RESID 456 (M): -1.972 0.002 -0.863 -1.229 2.509 -0.085 RESID 457 (Q): -1.065 0.253 0.001 -2.067 1.208 -0.315 RESID 458 (D): 2.458 0.134 1.563 1.927 -0.677 0.278 RESID 459 (A): -2.644 -0.357 -2.542 0.262 1.861 -0.428 RESID 460 (E): -7.043 0.339 -3.465 -0.652 -1.945 1.439 RESID 461 (I): 0.485 0.742 -1.006 -5.360 1.743 -1.374 RESID 462 (S): 9.698 -0.192 2.439 1.670 0.662 1.034 RESID 463 (G): 4.268 ----- 0.360 -0.815 ----- 0.618 RESID 464 (Y): -3.279 0.963 2.359 -0.105 -0.729 -0.318 RESID 465 (A): 6.069 -0.108 0.263 0.661 2.178 0.697 RESID 466 (K): -0.335 0.454 -0.802 0.099 0.356 0.929 RESID 467 (I): -0.512 -0.356 -1.830 0.344 -0.266 -0.801 RESID 468 (T): -2.431 -0.020 -0.184 1.210 0.811 -0.370 RESID 469 (V): 2.162 0.048 -0.042 -0.196 -0.184 0.149 RESID 470 (D): 0.103 0.194 0.814 -1.237 -0.097 -0.109 RESID 471 (I): 1.873 -0.084 0.953 0.324 -0.976 0.375 RESID 472 (G): 4.536 ----- 0.487 0.783 ----- 0.296 RESID 473 (S): 4.906 0.133 2.263 -0.022 -0.161 0.312 RESID 474 (A): 1.226 -0.359 0.018 1.300 -0.799 -0.423 RESID 475 (S): -6.369 0.112 -0.228 -1.259 1.508 0.045 RESID 476 (Q): 0.246 0.210 -0.288 -0.791 -0.287 -0.274 RESID 477 (L): 0.682 -0.253 0.141 -0.593 0.546 -0.027 RESID 478 (E): 1.974 0.086 0.591 0.386 -0.331 -0.462 RESID 479 (A): -3.039 -0.082 -0.309 0.963 1.254 0.885 RESID 480 (A): -0.728 -0.340 -0.456 0.315 0.518 0.481 RESID 481 (F): -4.363 0.681 1.479 1.250 0.145 -0.287 RESID 482 (N): -4.760 0.211 -1.005 1.560 -1.214 0.490 RESID 483 (D): 0.017 -0.268 1.967 -0.333 1.267 -0.680 RESID 484 (G): 1.425 ----- 0.730 0.592 ----- 0.361 RESID 485 (N): 3.340 0.600 0.239 -1.098 1.289 0.380 RESID 486 (N): -5.092 -0.542 -0.680 0.022 -0.605 0.371 RESID 487 (N): -0.290 0.387 -0.452 0.788 1.515 -0.007 RESID 488 (W): -2.233 -0.299 0.054 1.057 0.265 0.807 RESID 489 (D): 2.608 0.166 0.938 -1.227 -1.516 0.848 RESID 490 (S): 0.314 0.523 0.722 -0.805 1.193 0.923 RESID 491 (N): -3.174 0.602 1.776 -1.002 -2.188 1.575 RESID 492 (N): 0.906 -0.141 1.503 -1.134 -0.642 0.587 RESID 493 (T): -2.301 -0.543 0.137 1.759 1.214 -0.381 RESID 494 (K): 2.282 -0.388 2.598 1.804 -3.369 -0.887 RESID 495 (N): -6.823 -0.600 -1.361 1.221 -0.671 0.547 RESID 496 (Y): -2.624 0.202 -0.361 0.574 1.484 0.505 RESID 497 (S): -0.197 0.650 0.270 0.262 -0.288 -0.015 RESID 498 (F): -1.905 -0.089 0.662 0.918 0.007 -0.033 RESID 499 (S): 0.026 0.156 -1.275 0.240 0.440 0.208 RESID 500 (T): -2.239 0.015 -1.011 0.650 0.561 -0.688 RESID 501 (G): -0.530 ----- 2.332 -0.904 ----- 0.037 RESID 502 (T): 3.188 0.233 1.426 1.668 -1.143 0.624 RESID 503 (S): 1.599 0.277 -1.096 2.208 1.416 -0.019 RESID 504 (T): -0.370 0.092 -0.015 0.744 -0.476 0.655 RESID 505 (Y): 0.346 -0.397 -0.785 1.727 -0.312 0.226 RESID 506 (T): 1.773 -0.498 -0.199 0.275 -1.368 -0.990 RESID 507 (P): ----- -0.511 0.180 0.608 -0.415 ----- RESID 508 (G): 0.239 ----- 0.608 -0.262 ----- 0.061 RESID 509 (N): 0.472 0.096 2.202 -0.242 1.156 0.054 RESID 510 (S): -2.017 -0.190 -1.479 -0.199 -1.356 0.101 RESID 511 (G): -5.522 ----- 0.451 -0.172 ----- -0.289 RESID 512 (N): -1.567 -0.023 1.047 -0.342 -0.545 -0.087 RESID 513 (A): 1.424 0.100 2.203 0.597 -0.085 0.174 RESID 514 (G): -3.696 ----- -1.486 -0.691 ----- -0.065 RESID 515 (T): -6.476 -0.180 -0.704 -0.188 1.746 -0.785 RESID 516 (I): 1.611 -0.370 0.340 1.480 -0.969 0.160 RESID 517 (T): 1.141 -0.063 0.348 0.156 0.613 0.360 RESID 518 (S): 2.025 -0.139 1.285 2.446 0.934 0.134 RESID 519 (G): 3.215 ----- -1.076 -0.349 ----- 0.927 RESID 520 (A): -4.983 -1.058 ----- -1.333 -1.340 -0.287 RESID 521 (P): ----- -0.312 -0.960 0.048 -0.479 ----- RESID 522 (A): -3.203 -0.350 -1.107 0.655 1.556 -0.381 DATA CS_STAT_INFO N RMS: 3.006 ppm Count: 95 Average Difference: 0.198 +/- 3.015 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 114 Average Difference: 0.011 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.324 ppm Count: 100 Average Difference: -0.206 +/- 1.314 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 102 Average Difference: -0.171 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 88 Average Difference: -0.103 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 95 Average Difference: -0.126 +/- 0.546 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 173.563 0.604 RESID 421 (G): CA 45.259 45.259 44.302 0.957 RESID 422 (T): N 113.380 113.380 114.206 -0.826 RESID 422 (T): HA 4.348 4.348 4.102 0.246 RESID 422 (T): C 174.773 174.773 174.569 0.204 RESID 422 (T): CA 61.357 61.357 62.867 -1.510 RESID 422 (T): CB 69.791 69.791 68.718 1.073 RESID 422 (T): H 8.099 8.099 8.198 -0.099 RESID 423 (G): N 113.124 113.124 115.653 -2.529 RESID 423 (G): C 173.909 173.909 172.739 1.170 RESID 423 (G): CA 45.058 45.058 44.872 0.186 RESID 423 (G): H 8.770 8.770 8.796 -0.026 RESID 424 (N): N 121.226 121.226 117.979 3.247 RESID 424 (N): HA 4.574 4.574 4.976 -0.402 RESID 424 (N): C 174.450 174.450 173.830 0.620 RESID 424 (N): CA 53.237 53.237 52.291 0.945 RESID 424 (N): CB 38.520 38.520 41.678 -3.158 RESID 424 (N): H 8.988 8.988 8.606 0.382 RESID 425 (K): N 119.587 119.587 120.579 -0.992 RESID 425 (K): HA 5.129 5.129 4.667 0.462 RESID 425 (K): C 176.281 176.281 174.722 1.559 RESID 425 (K): CA 54.394 54.394 55.125 -0.731 RESID 425 (K): CB 35.448 35.448 35.414 0.034 RESID 425 (K): H 8.354 8.354 8.402 -0.048 RESID 426 (V): N 124.203 124.203 125.236 -1.033 RESID 426 (V): HA 4.462 4.462 4.882 -0.420 RESID 426 (V): C 174.564 174.564 175.285 -0.721 RESID 426 (V): CA 61.369 61.369 61.231 0.138 RESID 426 (V): CB 34.432 34.432 33.653 0.779 RESID 426 (V): H 8.774 8.774 9.050 -0.276 RESID 427 (T): N 125.363 125.363 124.621 0.742 RESID 427 (T): HA 5.326 5.326 5.249 0.077 RESID 427 (T): C 173.108 173.108 173.179 -0.071 RESID 427 (T): CA 61.752 61.752 62.099 -0.347 RESID 427 (T): CB 69.860 69.860 70.189 -0.329 RESID 427 (T): H 8.851 8.851 9.108 -0.257 RESID 428 (I): N 127.015 127.015 126.893 0.122 RESID 428 (I): HA 4.656 4.656 4.854 -0.198 RESID 428 (I): C 175.404 175.404 174.418 0.986 RESID 428 (I): CA 59.880 59.880 60.216 -0.336 RESID 428 (I): CB 43.191 43.191 41.803 1.388 RESID 428 (I): H 8.628 8.628 9.212 -0.584 RESID 429 (Y): HA 5.169 5.169 5.414 -0.245 RESID 429 (Y): C 174.161 174.161 175.029 -0.868 RESID 429 (Y): CA 57.251 57.251 54.299 2.952 RESID 429 (Y): CB 40.383 40.383 39.049 1.334 RESID 429 (Y): H 9.069 9.069 9.140 -0.071 RESID 430 (Y): N 125.905 125.905 125.875 0.030 RESID 430 (Y): HA 4.990 4.990 5.687 -0.697 RESID 430 (Y): C 173.359 173.359 174.138 -0.779 RESID 430 (Y): CA 56.630 56.630 55.135 1.495 RESID 430 (Y): CB 42.942 42.942 42.225 0.717 RESID 430 (Y): H 9.500 9.500 8.943 0.557 RESID 431 (K): N 131.688 131.688 126.087 5.601 RESID 431 (K): HA 3.362 3.362 2.348 1.014 RESID 431 (K): C 172.929 172.929 174.097 -1.168 RESID 431 (K): CA 55.867 55.867 55.438 0.430 RESID 431 (K): CB 33.171 33.171 32.418 0.753 RESID 431 (K): H 8.410 8.410 7.706 0.704 RESID 432 (K): N 125.124 125.124 126.141 -1.017 RESID 432 (K): HA 3.872 3.872 4.158 -0.286 RESID 432 (K): C 180.107 180.107 175.602 4.505 RESID 432 (K): CA 52.508 52.508 55.987 -3.479 RESID 432 (K): CB 31.654 31.654 32.724 -1.071 RESID 433 (G): N 112.761 112.761 112.199 0.562 RESID 433 (G): C 174.180 174.180 174.382 -0.202 RESID 433 (G): CA 46.342 46.342 45.476 0.866 RESID 433 (G): H 7.585 7.585 8.885 -1.300 RESID 434 (F): N 121.529 121.529 121.364 0.165 RESID 434 (F): HA 4.691 4.691 4.839 -0.148 RESID 434 (F): C 175.899 175.899 175.444 0.455 RESID 434 (F): CA 57.157 57.157 58.819 -1.662 RESID 434 (F): CB 38.472 38.472 40.282 -1.810 RESID 434 (F): H 8.454 8.454 8.268 0.186 RESID 435 (N): N 117.583 117.583 114.086 3.497 RESID 435 (N): HA 4.399 4.399 4.715 -0.316 RESID 435 (N): C 176.259 176.259 174.232 2.027 RESID 435 (N): CA 56.521 56.521 54.217 2.304 RESID 435 (N): CB 39.366 39.366 37.684 1.682 RESID 435 (N): H 8.513 8.513 8.574 -0.061 RESID 436 (S): N 112.889 112.889 116.274 -3.385 RESID 436 (S): HA 4.798 4.798 4.861 -0.063 RESID 436 (S): C 171.151 171.151 172.045 -0.894 RESID 436 (S): CA 53.721 53.721 55.619 -1.898 RESID 436 (S): CB 63.834 63.834 63.926 -0.092 RESID 436 (S): H 8.315 8.315 8.317 -0.002 RESID 437 (P): HA 4.562 4.562 4.467 0.095 RESID 437 (P): C 175.812 175.812 175.725 0.087 RESID 437 (P): CA 62.617 62.617 62.272 0.345 RESID 437 (P): CB 32.774 32.774 32.595 0.179 RESID 438 (Y): N 122.060 122.060 119.141 2.919 RESID 438 (Y): HA 4.830 4.830 4.867 -0.037 RESID 438 (Y): C 174.732 174.732 174.835 -0.103 RESID 438 (Y): CA 56.729 56.729 56.849 -0.120 RESID 438 (Y): CB 40.758 40.758 41.630 -0.872 RESID 438 (Y): H 9.072 9.072 9.091 -0.019 RESID 439 (I): N 118.018 118.018 120.412 -2.394 RESID 439 (I): HA 4.988 4.988 5.062 -0.074 RESID 439 (I): C 171.341 171.341 174.615 -3.274 RESID 439 (I): CA 58.573 58.573 59.560 -0.987 RESID 439 (I): CB 41.658 41.658 41.160 0.498 RESID 439 (I): H 9.164 9.164 9.101 0.063 RESID 440 (H): N 133.346 133.346 130.277 3.069 RESID 440 (H): HA 5.375 5.375 4.914 0.461 RESID 440 (H): C 174.947 174.947 173.716 1.231 RESID 440 (H): CA 53.801 53.801 54.509 -0.708 RESID 440 (H): CB 35.001 35.001 31.311 3.690 RESID 440 (H): H 8.843 8.843 8.523 0.320 RESID 441 (Y): N 121.863 121.863 123.469 -1.606 RESID 441 (Y): HA 6.057 6.057 5.415 0.642 RESID 441 (Y): C 173.567 173.567 173.093 0.474 RESID 441 (Y): CA 56.693 56.693 55.207 1.486 RESID 441 (Y): CB 42.796 42.796 41.832 0.964 RESID 441 (Y): H 8.231 8.231 7.835 0.396 RESID 442 (R): N 116.788 116.788 118.562 -1.774 RESID 442 (R): HA 4.631 4.631 4.864 -0.233 RESID 442 (R): CA 52.360 52.360 52.688 -0.328 RESID 442 (R): CB 32.314 32.314 31.987 0.327 RESID 442 (R): H 8.456 8.456 8.699 -0.243 RESID 443 (P): HA 4.507 4.507 4.449 0.058 RESID 443 (P): C 176.258 176.258 176.064 0.194 RESID 443 (P): CA 62.244 62.244 61.821 0.423 RESID 443 (P): CB 32.197 32.197 32.229 -0.032 RESID 444 (A): N 125.666 125.666 127.277 -1.611 RESID 444 (A): HA 3.958 3.958 3.952 0.006 RESID 444 (A): C 179.221 179.221 178.595 0.626 RESID 444 (A): CA 54.180 54.180 53.583 0.597 RESID 444 (A): CB 18.420 18.420 18.880 -0.459 RESID 444 (A): H 8.230 8.230 8.148 0.082 RESID 445 (G): N 112.217 112.217 110.030 2.187 RESID 445 (G): C 174.734 174.734 174.342 0.392 RESID 445 (G): CA 45.662 45.662 45.626 0.036 RESID 445 (G): H 8.591 8.591 8.600 -0.009 RESID 446 (G): N 109.489 109.489 108.282 1.207 RESID 446 (G): C 173.379 173.379 172.726 0.653 RESID 446 (G): CA 44.117 44.117 44.689 -0.572 RESID 446 (G): H 8.380 8.380 8.235 0.145 RESID 447 (S): N 117.275 117.275 114.241 3.034 RESID 447 (S): HA 4.637 4.637 4.628 0.009 RESID 447 (S): C 173.759 173.759 173.019 0.740 RESID 447 (S): CA 57.410 57.410 57.614 -0.204 RESID 447 (S): CB 65.022 65.022 65.604 -0.582 RESID 447 (S): H 8.585 8.585 8.240 0.345 RESID 448 (W): N 123.426 123.426 122.409 1.017 RESID 448 (W): HA 4.393 4.393 4.810 -0.417 RESID 448 (W): C 178.997 178.997 177.529 1.468 RESID 448 (W): CA 58.166 58.166 57.852 0.314 RESID 448 (W): CB 30.606 30.606 30.275 0.331 RESID 448 (W): H 8.346 8.346 8.599 -0.253 RESID 449 (T): N 111.168 111.168 115.669 -4.501 RESID 449 (T): HA 3.978 3.978 4.318 -0.340 RESID 449 (T): C 174.707 174.707 174.137 0.570 RESID 449 (T): CA 61.317 61.317 61.489 -0.172 RESID 449 (T): CB 70.526 70.526 69.185 1.341 RESID 449 (T): H 7.888 7.888 8.436 -0.548 RESID 450 (A): N 122.982 122.982 123.592 -0.610 RESID 450 (A): HA 4.399 4.399 4.294 0.105 RESID 450 (A): C 178.443 178.443 176.465 1.978 RESID 450 (A): CA 51.884 51.884 51.314 0.570 RESID 450 (A): CB 18.061 18.061 18.502 -0.441 RESID 450 (A): H 8.383 8.383 8.298 0.085 RESID 451 (A): N 129.780 129.780 127.407 2.373 RESID 451 (A): HA 3.858 3.858 4.271 -0.413 RESID 451 (A): C 175.997 175.997 175.867 0.130 RESID 451 (A): CA 51.811 51.811 50.717 1.094 RESID 451 (A): CB 16.246 16.246 18.693 -2.447 RESID 451 (A): H 8.778 8.778 8.303 0.475 RESID 452 (P): HA 3.844 3.844 4.462 -0.618 RESID 452 (P): C 173.297 173.297 176.930 -3.633 RESID 452 (P): CA 63.732 63.732 62.379 1.353 RESID 452 (P): CB 33.646 33.646 31.900 1.746 RESID 453 (G): N 112.150 112.150 112.362 -0.212 RESID 453 (G): C 174.011 174.011 173.641 0.370 RESID 453 (G): CA 43.995 43.995 45.241 -1.246 RESID 453 (G): H 8.685 8.685 7.981 0.704 RESID 454 (V): N 123.276 123.276 123.165 0.111 RESID 454 (V): HA 4.346 4.346 4.322 0.024 RESID 454 (V): C 174.782 174.782 174.989 -0.207 RESID 454 (V): CA 60.959 60.959 60.221 0.738 RESID 454 (V): CB 34.857 34.857 34.643 0.214 RESID 454 (V): H 9.287 9.287 8.458 0.829 RESID 455 (K): N 128.135 128.135 129.782 -1.647 RESID 455 (K): HA 3.061 3.061 3.812 -0.751 RESID 455 (K): C 176.438 176.438 176.121 0.317 RESID 455 (K): CA 57.223 57.223 56.787 0.436 RESID 455 (K): CB 32.619 32.619 31.201 1.418 RESID 455 (K): H 8.443 8.443 8.667 -0.224 RESID 456 (M): N 124.850 124.850 126.946 -2.096 RESID 456 (M): HA 4.207 4.207 4.186 0.021 RESID 456 (M): C 175.590 175.590 176.625 -1.035 RESID 456 (M): CA 56.409 56.409 57.580 -1.171 RESID 456 (M): CB 34.978 34.978 32.814 2.164 RESID 456 (M): H 8.121 8.121 8.117 0.004 RESID 457 (Q): N 121.555 121.555 121.799 -0.244 RESID 457 (Q): HA 4.393 4.393 4.219 0.174 RESID 457 (Q): C 175.737 175.737 175.404 0.333 RESID 457 (Q): CA 54.783 54.783 56.120 -1.337 RESID 457 (Q): CB 30.307 30.307 29.394 0.913 RESID 457 (Q): H 8.441 8.441 8.958 -0.517 RESID 458 (D): N 121.629 121.629 119.076 2.553 RESID 458 (D): HA 4.731 4.731 4.708 0.023 RESID 458 (D): C 176.733 176.733 175.200 1.533 RESID 458 (D): CA 56.257 56.257 54.321 1.936 RESID 458 (D): CB 40.358 40.358 41.090 -0.732 RESID 458 (D): H 8.720 8.720 8.516 0.204 RESID 459 (A): N 122.646 122.646 126.188 -3.542 RESID 459 (A): HA 4.292 4.292 4.640 -0.348 RESID 459 (A): C 175.201 175.201 177.734 -2.533 RESID 459 (A): CA 50.556 50.556 50.134 0.422 RESID 459 (A): CB 21.948 21.948 19.623 2.325 RESID 459 (A): H 8.423 8.423 8.826 -0.403 RESID 460 (E): N 120.190 120.190 126.260 -6.070 RESID 460 (E): HA 4.307 4.307 3.911 0.396 RESID 460 (E): C 174.722 174.722 177.748 -3.026 RESID 460 (E): CA 57.519 57.519 58.437 -0.918 RESID 460 (E): CB 27.336 27.336 29.133 -1.796 RESID 460 (E): H 10.341 10.341 8.864 1.477 RESID 461 (I): N 119.473 119.473 118.301 1.172 RESID 461 (I): HA 4.311 4.311 3.645 0.666 RESID 461 (I): C 174.959 174.959 176.211 -1.252 RESID 461 (I): CA 58.966 58.966 63.450 -4.484 RESID 461 (I): CB 39.745 39.745 37.040 2.705 RESID 461 (I): H 6.466 6.466 7.767 -1.301 RESID 462 (S): N 121.292 121.292 111.082 10.210 RESID 462 (S): HA 4.297 4.297 4.487 -0.190 RESID 462 (S): C 175.624 175.624 173.671 1.953 RESID 462 (S): CA 60.112 60.112 58.353 1.759 RESID 462 (S): CB 63.116 63.116 62.944 0.172 RESID 462 (S): H 8.584 8.584 7.735 0.849 RESID 463 (G): N 111.896 111.896 107.215 4.681 RESID 463 (G): C 173.823 173.823 173.170 0.653 RESID 463 (G): CA 44.879 44.879 45.402 -0.523 RESID 463 (G): H 8.623 8.623 7.960 0.663 RESID 464 (Y): N 116.379 116.379 119.871 -3.492 RESID 464 (Y): HA 5.698 5.698 4.701 0.997 RESID 464 (Y): C 175.693 175.693 173.303 2.390 RESID 464 (Y): CA 56.612 56.612 56.900 -0.288 RESID 464 (Y): CB 41.924 41.924 42.531 -0.607 RESID 464 (Y): H 7.803 7.803 8.106 -0.303 RESID 465 (A): N 126.206 126.206 120.127 6.079 RESID 465 (A): HA 5.337 5.337 5.492 -0.155 RESID 465 (A): C 176.129 176.129 175.965 0.164 RESID 465 (A): CA 50.456 50.456 49.729 0.727 RESID 465 (A): CB 24.346 24.346 22.203 2.143 RESID 465 (A): H 9.910 9.910 9.252 0.658 RESID 466 (K): N 120.226 120.226 120.192 0.034 RESID 466 (K): HA 5.672 5.672 5.363 0.309 RESID 466 (K): C 173.880 173.880 174.897 -1.017 RESID 466 (K): CA 55.406 55.406 55.372 0.034 RESID 466 (K): CB 37.160 37.160 36.852 0.308 RESID 466 (K): H 9.373 9.373 8.333 1.040 RESID 467 (I): N 120.505 120.505 121.664 -1.159 RESID 467 (I): HA 4.403 4.403 4.531 -0.128 RESID 467 (I): C 171.247 171.247 173.335 -2.088 RESID 467 (I): CA 60.382 60.382 61.198 -0.816 RESID 467 (I): CB 42.534 42.534 42.799 -0.265 RESID 467 (I): H 8.085 8.085 8.855 -0.770 RESID 468 (T): N 122.247 122.247 124.351 -2.104 RESID 468 (T): HA 5.301 5.301 5.249 0.052 RESID 468 (T): C 173.694 173.694 173.673 0.021 RESID 468 (T): CA 61.871 61.871 60.772 1.099 RESID 468 (T): CB 70.649 70.649 70.153 0.496 RESID 468 (T): H 7.954 7.954 8.251 -0.297 RESID 469 (V): N 126.076 126.076 125.213 0.863 RESID 469 (V): HA 4.111 4.111 4.160 -0.049 RESID 469 (V): C 173.826 173.826 174.146 -0.320 RESID 469 (V): CA 60.199 60.199 60.649 -0.450 RESID 469 (V): CB 35.049 35.049 35.581 -0.532 RESID 469 (V): H 9.242 9.242 8.915 0.327 RESID 470 (D): N 126.346 126.346 124.889 1.457 RESID 470 (D): HA 4.913 4.913 4.817 0.096 RESID 470 (D): C 177.013 177.013 176.269 0.744 RESID 470 (D): CA 53.014 53.014 53.947 -0.933 RESID 470 (D): CB 41.919 41.919 42.092 -0.173 RESID 470 (D): H 8.476 8.476 8.608 -0.132 RESID 471 (I): N 118.935 118.935 118.540 0.395 RESID 471 (I): HA 4.538 4.538 4.556 -0.018 RESID 471 (I): C 176.991 176.991 176.615 0.376 RESID 471 (I): CA 59.992 59.992 59.829 0.163 RESID 471 (I): CB 38.002 38.002 38.671 -0.669 RESID 471 (I): H 8.728 8.728 8.134 0.594 RESID 472 (G): N 114.498 114.498 111.150 3.348 RESID 472 (G): C 174.971 174.971 175.326 -0.355 RESID 472 (G): CA 47.668 47.668 47.296 0.372 RESID 472 (G): H 9.078 9.078 9.117 -0.038 RESID 473 (S): N 120.546 120.546 114.645 5.901 RESID 473 (S): HA 4.426 4.426 4.532 -0.106 RESID 473 (S): C 174.975 174.975 172.997 1.978 RESID 473 (S): CA 58.417 58.417 58.155 0.262 RESID 473 (S): CB 63.632 63.632 64.153 -0.521 RESID 473 (S): H 8.808 8.808 8.136 0.672 RESID 474 (A): N 125.402 125.402 123.130 2.272 RESID 474 (A): HA 4.366 4.366 4.697 -0.331 RESID 474 (A): C 176.116 176.116 176.364 -0.248 RESID 474 (A): CA 52.372 52.372 51.552 0.820 RESID 474 (A): CB 20.315 20.315 20.621 -0.306 RESID 474 (A): H 7.738 7.738 7.782 -0.044 RESID 475 (S): N 110.149 110.149 116.079 -5.930 RESID 475 (S): HA 4.539 4.539 4.247 0.292 RESID 475 (S): C 173.662 173.662 174.124 -0.462 RESID 475 (S): CA 58.121 58.121 59.693 -1.571 RESID 475 (S): CB 65.000 65.000 63.656 1.344 RESID 475 (S): H 8.756 8.756 8.671 0.085 RESID 476 (Q): N 117.023 117.023 115.288 1.735 RESID 476 (Q): HA 5.058 5.058 4.783 0.275 RESID 476 (Q): C 173.042 173.042 173.363 -0.321 RESID 476 (Q): CA 54.224 54.224 54.871 -0.647 RESID 476 (Q): CB 33.609 33.609 33.618 -0.009 RESID 476 (Q): H 7.139 7.139 7.282 -0.143 RESID 477 (L): N 121.156 121.156 120.875 0.281 RESID 477 (L): HA 4.746 4.746 4.949 -0.203 RESID 477 (L): C 173.922 173.922 174.009 -0.087 RESID 477 (L): CA 53.508 53.508 54.209 -0.701 RESID 477 (L): CB 47.280 47.280 46.711 0.569 RESID 477 (L): H 9.149 9.149 9.221 -0.072 RESID 478 (E): N 126.375 126.375 124.122 2.253 RESID 478 (E): HA 5.356 5.356 4.967 0.389 RESID 478 (E): C 175.481 175.481 175.305 0.176 RESID 478 (E): CA 54.597 54.597 54.967 -0.370 RESID 478 (E): CB 32.759 32.759 32.426 0.333 RESID 478 (E): H 8.558 8.558 8.855 -0.297 RESID 479 (A): N 124.321 124.321 124.866 -0.545 RESID 479 (A): HA 5.792 5.792 5.550 0.242 RESID 479 (A): C 174.955 174.955 175.227 -0.272 RESID 479 (A): CA 51.141 51.141 50.781 0.360 RESID 479 (A): CB 25.094 25.094 23.776 1.318 RESID 479 (A): H 9.614 9.614 8.644 0.970 RESID 480 (A): N 120.954 120.954 121.876 -0.922 RESID 480 (A): HA 4.794 4.794 5.033 -0.239 RESID 480 (A): C 174.782 174.782 175.132 -0.350 RESID 480 (A): CA 51.257 51.257 51.160 0.097 RESID 480 (A): CB 23.214 23.214 22.694 0.520 RESID 480 (A): H 9.346 9.346 8.622 0.724 RESID 481 (F): N 117.021 117.021 122.472 -5.451 RESID 481 (F): HA 5.884 5.884 5.072 0.812 RESID 481 (F): C 175.044 175.044 173.162 1.882 RESID 481 (F): CA 56.588 56.588 55.060 1.528 RESID 481 (F): CB 43.263 43.263 42.830 0.433 RESID 481 (F): H 8.351 8.351 8.997 -0.646 RESID 482 (N): N 116.362 116.362 122.193 -5.831 RESID 482 (N): HA 5.108 5.108 4.486 0.622 RESID 482 (N): C 172.088 172.088 174.518 -2.430 RESID 482 (N): CA 53.710 53.710 52.214 1.496 RESID 482 (N): CB 41.348 41.348 40.904 0.444 RESID 482 (N): H 9.077 9.077 8.619 0.458 RESID 483 (D): N 118.002 118.002 120.956 -2.954 RESID 483 (D): HA 4.184 4.184 4.199 -0.015 RESID 483 (D): C 177.271 177.271 177.358 -0.087 RESID 483 (D): CA 52.301 52.301 54.258 -1.957 RESID 483 (D): CB 40.887 40.887 39.655 1.232 RESID 483 (D): H 7.482 7.482 8.043 -0.561 RESID 484 (G): N 110.602 110.602 108.288 2.314 RESID 484 (G): C 173.156 173.156 173.933 -0.777 RESID 484 (G): CA 45.615 45.615 45.556 0.059 RESID 484 (G): H 8.696 8.696 7.691 1.005 RESID 485 (N): N 120.867 120.867 119.054 1.813 RESID 485 (N): HA 4.704 4.704 4.639 0.065 RESID 485 (N): C 174.442 174.442 174.720 -0.278 RESID 485 (N): CA 52.311 52.311 54.796 -2.485 RESID 485 (N): CB 39.491 39.491 39.273 0.218 RESID 485 (N): H 8.371 8.371 8.428 -0.057 RESID 486 (N): N 113.518 113.518 115.211 -1.693 RESID 486 (N): HA 4.178 4.178 4.893 -0.715 RESID 486 (N): C 173.845 173.845 173.635 0.210 RESID 486 (N): CA 54.486 54.486 52.941 1.545 RESID 486 (N): CB 38.267 38.267 40.980 -2.713 RESID 486 (N): H 8.700 8.700 8.388 0.312 RESID 487 (N): N 118.464 118.464 120.033 -1.569 RESID 487 (N): HA 5.058 5.058 5.128 -0.070 RESID 487 (N): C 173.449 173.449 173.382 0.067 RESID 487 (N): CA 53.268 53.268 52.755 0.513 RESID 487 (N): CB 38.813 38.813 40.442 -1.629 RESID 487 (N): H 7.975 7.975 8.655 -0.680 RESID 488 (W): N 120.817 120.817 122.253 -1.436 RESID 488 (W): HA 4.822 4.822 4.892 -0.070 RESID 488 (W): C 176.268 176.268 175.524 0.744 RESID 488 (W): CA 57.178 57.178 55.748 1.430 RESID 488 (W): CB 32.331 32.331 31.856 0.475 RESID 488 (W): H 8.771 8.771 8.659 0.112 RESID 489 (D): N 122.179 122.179 118.822 3.357 RESID 489 (D): HA 5.196 5.196 5.061 0.135 RESID 489 (D): C 175.441 175.441 174.415 1.026 RESID 489 (D): CA 53.345 53.345 54.639 -1.294 RESID 489 (D): CB 41.968 41.968 43.873 -1.905 RESID 489 (D): H 9.795 9.795 8.663 1.132 RESID 490 (S): N 117.314 117.314 119.356 -2.042 RESID 490 (S): HA 5.084 5.084 4.771 0.313 RESID 490 (S): C 175.277 175.277 174.408 0.869 RESID 490 (S): CA 56.099 56.099 57.656 -1.557 RESID 490 (S): CB 66.550 66.550 65.954 0.596 RESID 490 (S): H 9.238 9.238 8.464 0.774 RESID 491 (N): N 122.911 122.911 125.140 -2.229 RESID 491 (N): HA 4.367 4.367 3.674 0.694 RESID 491 (N): C 176.857 176.857 175.344 1.513 RESID 491 (N): CA 53.192 53.192 54.344 -1.152 RESID 491 (N): CB 35.574 35.574 37.404 -1.829 RESID 491 (N): H 8.536 8.536 7.305 1.231 RESID 492 (N): N 116.146 116.146 114.845 1.301 RESID 492 (N): HA 4.385 4.385 4.449 -0.064 RESID 492 (N): C 176.335 176.335 174.380 1.955 RESID 492 (N): CA 54.488 54.488 56.175 -1.687 RESID 492 (N): CB 37.331 37.331 37.749 -0.418 RESID 492 (N): H 9.086 9.086 8.728 0.358 RESID 493 (T): N 110.420 110.420 112.377 -1.957 RESID 493 (T): HA 3.779 3.779 4.325 -0.546 RESID 493 (T): C 173.194 173.194 173.068 0.126 RESID 493 (T): CA 65.027 65.027 62.898 2.129 RESID 493 (T): CB 69.730 69.730 68.797 0.933 RESID 493 (T): H 7.782 7.782 7.965 -0.183 RESID 494 (K): N 121.968 121.968 119.829 2.139 RESID 494 (K): HA 4.067 4.067 4.450 -0.383 RESID 494 (K): C 177.470 177.470 174.839 2.631 RESID 494 (K): CA 58.009 58.009 56.328 1.681 RESID 494 (K): CB 32.586 32.586 35.935 -3.349 RESID 494 (K): H 7.652 7.652 8.500 -0.848 RESID 495 (N): N 108.525 108.525 115.092 -6.567 RESID 495 (N): HA 3.930 3.930 4.614 -0.684 RESID 495 (N): C 172.085 172.085 173.306 -1.221 RESID 495 (N): CA 54.413 54.413 53.174 1.239 RESID 495 (N): CB 39.048 39.048 39.565 -0.517 RESID 495 (N): H 8.197 8.197 7.641 0.556 RESID 496 (Y): N 118.076 118.076 121.527 -3.451 RESID 496 (Y): HA 4.793 4.793 4.581 0.212 RESID 496 (Y): C 175.074 175.074 174.812 0.262 RESID 496 (Y): CA 57.671 57.671 57.899 -0.228 RESID 496 (Y): CB 41.785 41.785 40.799 0.986 RESID 496 (Y): H 9.133 9.133 8.629 0.504 RESID 497 (S): N 116.400 116.400 115.441 0.959 RESID 497 (S): HA 5.345 5.345 4.730 0.615 RESID 497 (S): C 173.130 173.130 172.845 0.285 RESID 497 (S): CA 57.191 57.191 56.219 0.972 RESID 497 (S): CB 64.293 64.293 64.606 -0.313 RESID 497 (S): H 8.204 8.204 8.220 -0.016 RESID 498 (F): N 123.023 123.023 124.534 -1.511 RESID 498 (F): HA 4.810 4.810 4.918 -0.108 RESID 498 (F): C 175.275 175.275 174.394 0.881 RESID 498 (F): CA 57.007 57.007 56.529 0.478 RESID 498 (F): CB 42.989 42.989 43.695 -0.706 RESID 498 (F): H 9.054 9.054 9.194 -0.140 RESID 499 (S): N 117.002 117.002 116.313 0.689 RESID 499 (S): HA 4.997 4.997 4.883 0.114 RESID 499 (S): C 173.356 173.356 174.636 -1.280 RESID 499 (S): CA 57.357 57.357 56.791 0.566 RESID 499 (S): CB 65.301 65.301 64.965 0.336 RESID 499 (S): H 8.804 8.804 8.450 0.354 RESID 500 (T): N 112.529 112.529 114.244 -1.715 RESID 500 (T): HA 3.820 3.820 3.667 0.153 RESID 500 (T): C 174.378 174.378 175.267 -0.889 RESID 500 (T): CA 64.220 64.220 63.226 0.994 RESID 500 (T): CB 69.475 69.475 68.818 0.657 RESID 500 (T): H 7.559 7.559 8.230 -0.671 RESID 501 (G): N 112.234 112.234 113.310 -1.076 RESID 501 (G): C 174.342 174.342 171.921 2.421 RESID 501 (G): CA 43.795 43.795 44.559 -0.764 RESID 501 (G): H 8.409 8.409 8.397 0.012 RESID 502 (T): N 120.411 120.411 116.303 4.108 RESID 502 (T): HA 5.487 5.487 5.232 0.255 RESID 502 (T): C 174.798 174.798 173.053 1.745 RESID 502 (T): CA 62.497 62.497 61.085 1.412 RESID 502 (T): CB 69.978 69.978 71.128 -1.150 RESID 502 (T): H 8.729 8.729 8.077 0.652 RESID 503 (S): N 123.023 123.023 121.148 1.875 RESID 503 (S): HA 5.409 5.409 5.128 0.281 RESID 503 (S): C 171.976 171.976 173.117 -1.141 RESID 503 (S): CA 58.675 58.675 56.514 2.161 RESID 503 (S): CB 67.607 67.607 66.063 1.544 RESID 503 (S): H 9.121 9.121 9.029 0.092 RESID 504 (T): N 118.388 118.388 118.769 -0.381 RESID 504 (T): HA 5.241 5.241 5.157 0.084 RESID 504 (T): C 172.930 172.930 172.830 0.100 RESID 504 (T): CA 62.672 62.672 61.984 0.688 RESID 504 (T): CB 70.641 70.641 71.444 -0.803 RESID 504 (T): H 9.445 9.445 8.533 0.912 RESID 505 (Y): N 129.195 129.195 128.853 0.342 RESID 505 (Y): HA 5.109 5.109 5.652 -0.543 RESID 505 (Y): C 173.063 173.063 173.840 -0.777 RESID 505 (Y): CA 57.280 57.280 55.282 1.998 RESID 505 (Y): CB 41.660 41.660 42.290 -0.630 RESID 505 (Y): H 9.858 9.858 9.624 0.234 RESID 506 (T): N 124.861 124.861 122.591 2.270 RESID 506 (T): HA 4.288 4.288 4.635 -0.347 RESID 506 (T): C 171.472 171.472 171.633 -0.161 RESID 506 (T): CA 58.917 58.917 59.000 -0.083 RESID 506 (T): CB 70.055 70.055 71.154 -1.099 RESID 506 (T): H 7.906 7.906 8.871 -0.965 RESID 507 (P): HA 4.006 4.006 4.431 -0.425 RESID 507 (P): C 176.975 176.975 176.661 0.314 RESID 507 (P): CA 62.998 62.998 62.296 0.702 RESID 507 (P): CB 32.374 32.374 32.883 -0.509 RESID 508 (G): N 108.823 108.823 108.754 0.069 RESID 508 (G): C 173.757 173.757 172.761 0.996 RESID 508 (G): CA 44.078 44.078 44.409 -0.331 RESID 508 (G): H 8.294 8.294 8.261 0.033 RESID 509 (N): N 117.850 117.850 115.407 2.443 RESID 509 (N): HA 4.723 4.723 4.641 0.082 RESID 509 (N): C 176.078 176.078 174.246 1.832 RESID 509 (N): CA 52.906 52.906 52.880 0.026 RESID 509 (N): CB 39.922 39.922 39.403 0.519 RESID 509 (N): H 8.434 8.434 8.389 0.045 RESID 510 (S): N 114.973 114.973 115.482 -0.509 RESID 510 (S): HA 4.133 4.133 4.141 -0.008 RESID 510 (S): C 174.773 174.773 174.353 0.420 RESID 510 (S): CA 58.662 58.662 60.492 -1.830 RESID 510 (S): CB 62.209 62.209 62.415 -0.206 RESID 510 (S): H 8.819 8.819 8.920 -0.101 RESID 511 (G): N 108.552 108.552 109.264 -0.712 RESID 511 (G): C 174.613 174.613 174.261 0.352 RESID 511 (G): CA 45.263 45.263 45.230 0.033 RESID 511 (G): H 8.472 8.472 8.493 -0.021 RESID 512 (N): N 119.035 119.035 120.353 -1.318 RESID 512 (N): HA 4.770 4.770 4.895 -0.125 RESID 512 (N): C 174.627 174.627 173.236 1.391 RESID 512 (N): CA 52.833 52.833 52.984 -0.151 RESID 512 (N): CB 39.771 39.771 40.348 -0.577 RESID 512 (N): H 7.985 7.985 8.014 -0.029 RESID 513 (A): N 123.854 123.854 121.563 2.291 RESID 513 (A): HA 4.604 4.604 4.471 0.133 RESID 513 (A): C 178.511 178.511 176.370 2.141 RESID 513 (A): CA 52.699 52.699 52.389 0.310 RESID 513 (A): CB 20.408 20.408 20.204 0.204 RESID 513 (A): H 8.442 8.442 8.237 0.205 RESID 514 (G): N 108.880 108.880 111.874 -2.994 RESID 514 (G): C 173.104 173.104 174.665 -1.561 RESID 514 (G): CA 44.895 44.895 45.796 -0.901 RESID 514 (G): H 8.353 8.353 8.557 -0.204 RESID 515 (T): N 110.444 110.444 116.072 -5.628 RESID 515 (T): HA 4.504 4.504 4.722 -0.218 RESID 515 (T): C 173.214 173.214 174.013 -0.799 RESID 515 (T): CA 60.947 60.947 61.315 -0.367 RESID 515 (T): CB 72.111 72.111 70.670 1.441 RESID 515 (T): H 7.839 7.839 8.585 -0.746 RESID 516 (I): N 126.770 126.770 124.811 1.959 RESID 516 (I): HA 4.971 4.971 5.395 -0.424 RESID 516 (I): C 176.061 176.061 175.976 0.085 RESID 516 (I): CA 61.045 61.045 59.503 1.542 RESID 516 (I): CB 40.742 40.742 41.236 -0.494 RESID 516 (I): H 8.733 8.733 8.648 0.085 RESID 517 (T): N 121.307 121.307 120.144 1.163 RESID 517 (T): HA 4.693 4.693 4.692 0.001 RESID 517 (T): C 173.622 173.622 173.804 -0.182 RESID 517 (T): CA 59.692 59.692 59.363 0.329 RESID 517 (T): CB 71.290 71.290 70.673 0.617 RESID 517 (T): H 9.270 9.270 9.025 0.245 RESID 518 (S): N 118.544 118.544 119.103 -0.559 RESID 518 (S): HA 4.548 4.548 4.610 -0.062 RESID 518 (S): C 175.405 175.405 174.080 1.325 RESID 518 (S): CA 59.662 59.662 57.984 1.678 RESID 518 (S): CB 63.836 63.836 62.094 1.742 RESID 518 (S): H 8.667 8.667 8.521 0.146 RESID 519 (G): N 113.982 113.982 111.110 2.872 RESID 519 (G): C 171.714 171.714 172.287 -0.573 RESID 519 (G): CA 44.073 44.073 44.429 -0.356 RESID 519 (G): H 8.443 8.443 7.384 1.059 RESID 520 (A): N 120.741 120.741 125.301 -4.560 RESID 520 (A): HA 3.607 3.607 4.640 -1.033 RESID 520 (A): CA 49.463 49.463 50.892 -1.429 RESID 520 (A): CB 18.131 18.131 19.422 -1.291 RESID 520 (A): H 7.908 7.908 8.151 -0.243 RESID 521 (P): HA 4.042 4.042 4.344 -0.302 RESID 521 (P): C 175.467 175.467 176.363 -0.896 RESID 521 (P): CA 62.698 62.698 62.696 0.002 RESID 521 (P): CB 31.864 31.864 32.245 -0.381 RESID 522 (A): N 122.930 122.930 125.640 -2.710 RESID 522 (A): HA 4.113 4.113 4.434 -0.321 RESID 522 (A): C 177.009 177.009 177.137 -0.128 RESID 522 (A): CA 51.956 51.956 51.772 0.184 RESID 522 (A): CB 19.689 19.689 18.129 1.560 RESID 522 (A): H 7.993 7.993 8.452 -0.459 N HA C CA CB H RESID 422 (T): -0.826 0.246 0.204 -1.510 1.073 -0.099 RESID 423 (G): -2.529 ----- 1.170 0.186 ----- -0.026 RESID 424 (N): 3.247 -0.402 0.620 0.945 -3.158 0.382 RESID 425 (K): -0.992 0.462 1.559 -0.731 0.034 -0.048 RESID 426 (V): -1.033 -0.420 -0.721 0.138 0.779 -0.276 RESID 427 (T): 0.742 0.077 -0.071 -0.347 -0.329 -0.257 RESID 428 (I): 0.122 -0.198 0.986 -0.336 1.388 -0.584 RESID 429 (Y): ----- -0.245 -0.868 2.952 1.334 -0.071 RESID 430 (Y): 0.030 -0.697 -0.779 1.495 0.717 0.557 RESID 431 (K): 5.601 1.014 -1.168 0.430 0.753 0.704 RESID 432 (K): -1.017 -0.286 4.505 -3.479 -1.071 ----- RESID 433 (G): 0.562 ----- -0.202 0.866 ----- -1.300 RESID 434 (F): 0.165 -0.148 0.455 -1.662 -1.810 0.186 RESID 435 (N): 3.497 -0.316 2.027 2.304 1.682 -0.061 RESID 436 (S): -3.385 -0.063 -0.894 -1.898 -0.092 -0.002 RESID 437 (P): ----- 0.095 0.087 0.345 0.179 ----- RESID 438 (Y): 2.919 -0.037 -0.103 -0.120 -0.872 -0.019 RESID 439 (I): -2.394 -0.074 -3.274 -0.987 0.498 0.063 RESID 440 (H): 3.069 0.461 1.231 -0.708 3.690 0.320 RESID 441 (Y): -1.606 0.642 0.474 1.486 0.964 0.396 RESID 442 (R): -1.774 -0.233 ----- -0.328 0.327 -0.243 RESID 443 (P): ----- 0.058 0.194 0.423 -0.032 ----- RESID 444 (A): -1.611 0.006 0.626 0.597 -0.459 0.082 RESID 445 (G): 2.187 ----- 0.392 0.036 ----- -0.009 RESID 446 (G): 1.207 ----- 0.653 -0.572 ----- 0.145 RESID 447 (S): 3.034 0.009 0.740 -0.204 -0.582 0.345 RESID 448 (W): 1.017 -0.417 1.468 0.314 0.331 -0.253 RESID 449 (T): -4.501 -0.340 0.570 -0.172 1.341 -0.548 RESID 450 (A): -0.610 0.105 1.978 0.570 -0.441 0.085 RESID 451 (A): 2.373 -0.413 0.130 1.094 -2.447 0.475 RESID 452 (P): ----- -0.618 -3.633 1.353 1.746 ----- RESID 453 (G): -0.212 ----- 0.370 -1.246 ----- 0.704 RESID 454 (V): 0.111 0.024 -0.207 0.738 0.214 0.829 RESID 455 (K): -1.647 -0.751 0.317 0.436 1.418 -0.224 RESID 456 (M): -2.096 0.021 -1.035 -1.171 2.164 0.004 RESID 457 (Q): -0.244 0.174 0.333 -1.337 0.913 -0.517 RESID 458 (D): 2.553 0.023 1.533 1.936 -0.732 0.204 RESID 459 (A): -3.542 -0.348 -2.533 0.422 2.325 -0.403 RESID 460 (E): -6.070 0.396 -3.026 -0.918 -1.796 1.477 RESID 461 (I): 1.172 0.666 -1.252 -4.484 2.705 -1.301 RESID 462 (S): 10.210 -0.190 1.953 1.759 0.172 0.849 RESID 463 (G): 4.681 ----- 0.653 -0.523 ----- 0.663 RESID 464 (Y): -3.492 0.997 2.390 -0.288 -0.607 -0.303 RESID 465 (A): 6.079 -0.155 0.164 0.727 2.143 0.658 RESID 466 (K): 0.034 0.309 -1.017 0.034 0.308 1.040 RESID 467 (I): -1.159 -0.128 -2.088 -0.816 -0.265 -0.770 RESID 468 (T): -2.104 0.052 0.021 1.099 0.496 -0.297 RESID 469 (V): 0.863 -0.049 -0.320 -0.450 -0.532 0.327 RESID 470 (D): 1.457 0.096 0.744 -0.933 -0.173 -0.132 RESID 471 (I): 0.395 -0.018 0.376 0.163 -0.669 0.594 RESID 472 (G): 3.348 ----- -0.355 0.372 ----- -0.038 RESID 473 (S): 5.901 -0.106 1.978 0.262 -0.521 0.672 RESID 474 (A): 2.272 -0.331 -0.248 0.820 -0.306 -0.044 RESID 475 (S): -5.930 0.292 -0.462 -1.571 1.344 0.085 RESID 476 (Q): 1.735 0.275 -0.321 -0.647 -0.009 -0.143 RESID 477 (L): 0.281 -0.203 -0.087 -0.701 0.569 -0.072 RESID 478 (E): 2.253 0.389 0.176 -0.370 0.333 -0.297 RESID 479 (A): -0.545 0.242 -0.272 0.360 1.318 0.970 RESID 480 (A): -0.922 -0.239 -0.350 0.097 0.520 0.724 RESID 481 (F): -5.451 0.812 1.882 1.528 0.433 -0.646 RESID 482 (N): -5.831 0.622 -2.430 1.496 0.444 0.458 RESID 483 (D): -2.954 -0.015 -0.087 -1.957 1.232 -0.561 RESID 484 (G): 2.314 ----- -0.777 0.059 ----- 1.005 RESID 485 (N): 1.813 0.065 -0.278 -2.485 0.218 -0.057 RESID 486 (N): -1.693 -0.715 0.210 1.545 -2.713 0.312 RESID 487 (N): -1.569 -0.070 0.067 0.513 -1.629 -0.680 RESID 488 (W): -1.436 -0.070 0.744 1.430 0.475 0.112 RESID 489 (D): 3.357 0.135 1.026 -1.294 -1.905 1.132 RESID 490 (S): -2.042 0.313 0.869 -1.557 0.596 0.774 RESID 491 (N): -2.229 0.694 1.513 -1.152 -1.829 1.231 RESID 492 (N): 1.301 -0.064 1.955 -1.687 -0.418 0.358 RESID 493 (T): -1.957 -0.546 0.126 2.129 0.933 -0.183 RESID 494 (K): 2.139 -0.383 2.631 1.681 -3.349 -0.848 RESID 495 (N): -6.567 -0.684 -1.221 1.239 -0.517 0.556 RESID 496 (Y): -3.451 0.212 0.262 -0.228 0.986 0.504 RESID 497 (S): 0.959 0.615 0.285 0.972 -0.313 -0.016 RESID 498 (F): -1.511 -0.108 0.881 0.478 -0.706 -0.140 RESID 499 (S): 0.689 0.114 -1.280 0.566 0.336 0.354 RESID 500 (T): -1.715 0.153 -0.889 0.994 0.657 -0.671 RESID 501 (G): -1.076 ----- 2.421 -0.764 ----- 0.012 RESID 502 (T): 4.108 0.255 1.745 1.412 -1.150 0.652 RESID 503 (S): 1.875 0.281 -1.141 2.161 1.544 0.092 RESID 504 (T): -0.381 0.084 0.100 0.688 -0.803 0.912 RESID 505 (Y): 0.342 -0.543 -0.777 1.998 -0.630 0.234 RESID 506 (T): 2.270 -0.347 -0.161 -0.083 -1.099 -0.965 RESID 507 (P): ----- -0.425 0.314 0.702 -0.509 ----- RESID 508 (G): 0.069 ----- 0.996 -0.331 ----- 0.033 RESID 509 (N): 2.443 0.082 1.832 0.026 0.519 0.045 RESID 510 (S): -0.509 -0.008 0.420 -1.830 -0.206 -0.101 RESID 511 (G): -0.712 ----- 0.352 0.033 ----- -0.021 RESID 512 (N): -1.318 -0.125 1.391 -0.151 -0.577 -0.029 RESID 513 (A): 2.291 0.133 2.141 0.310 0.204 0.205 RESID 514 (G): -2.994 ----- -1.561 -0.901 ----- -0.204 RESID 515 (T): -5.628 -0.218 -0.799 -0.367 1.441 -0.746 RESID 516 (I): 1.959 -0.424 0.085 1.542 -0.494 0.085 RESID 517 (T): 1.163 0.001 -0.182 0.329 0.617 0.245 RESID 518 (S): -0.559 -0.062 1.325 1.678 1.742 0.146 RESID 519 (G): 2.872 ----- -0.573 -0.356 ----- 1.059 RESID 520 (A): -4.560 -1.033 ----- -1.429 -1.291 -0.243 RESID 521 (P): ----- -0.302 -0.896 0.002 -0.381 ----- RESID 522 (A): -2.710 -0.321 -0.128 0.184 1.560 -0.459 DATA CS_STAT_INFO N RMS: 2.901 ppm Count: 95 Average Difference: 0.042 +/- 2.916 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 114 Average Difference: -0.001 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.297 ppm Count: 100 Average Difference: -0.188 +/- 1.290 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 102 Average Difference: -0.062 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 88 Average Difference: -0.117 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 95 Average Difference: -0.096 +/- 0.538 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 172.838 1.329 RESID 421 (G): CA 45.259 45.259 44.857 0.402 RESID 422 (T): N 113.380 113.380 117.340 -3.960 RESID 422 (T): HA 4.348 4.348 4.986 -0.638 RESID 422 (T): C 174.773 174.773 173.644 1.129 RESID 422 (T): CA 61.357 61.357 62.205 -0.848 RESID 422 (T): CB 69.791 69.791 71.191 -1.400 RESID 422 (T): H 8.099 8.099 8.103 -0.004 RESID 423 (G): N 113.124 113.124 114.151 -1.027 RESID 423 (G): C 173.909 173.909 172.809 1.100 RESID 423 (G): CA 45.058 45.058 46.372 -1.314 RESID 423 (G): H 8.770 8.770 8.511 0.259 RESID 424 (N): N 121.226 121.226 118.840 2.386 RESID 424 (N): HA 4.574 4.574 5.052 -0.478 RESID 424 (N): C 174.450 174.450 173.464 0.986 RESID 424 (N): CA 53.237 53.237 52.426 0.811 RESID 424 (N): CB 38.520 38.520 42.103 -3.583 RESID 424 (N): H 8.988 8.988 8.300 0.688 RESID 425 (K): N 119.587 119.587 120.420 -0.833 RESID 425 (K): HA 5.129 5.129 4.655 0.474 RESID 425 (K): C 176.281 176.281 174.652 1.629 RESID 425 (K): CA 54.394 54.394 55.085 -0.691 RESID 425 (K): CB 35.448 35.448 35.647 -0.199 RESID 425 (K): H 8.354 8.354 8.375 -0.021 RESID 426 (V): N 124.203 124.203 122.955 1.248 RESID 426 (V): HA 4.462 4.462 4.926 -0.464 RESID 426 (V): C 174.564 174.564 175.383 -0.819 RESID 426 (V): CA 61.369 61.369 60.028 1.341 RESID 426 (V): CB 34.432 34.432 33.197 1.235 RESID 426 (V): H 8.774 8.774 8.963 -0.189 RESID 427 (T): N 125.363 125.363 124.555 0.808 RESID 427 (T): HA 5.326 5.326 5.285 0.041 RESID 427 (T): C 173.108 173.108 173.424 -0.316 RESID 427 (T): CA 61.752 61.752 62.191 -0.439 RESID 427 (T): CB 69.860 69.860 70.514 -0.654 RESID 427 (T): H 8.851 8.851 9.214 -0.363 RESID 428 (I): N 127.015 127.015 126.094 0.921 RESID 428 (I): HA 4.656 4.656 4.723 -0.067 RESID 428 (I): C 175.404 175.404 174.232 1.172 RESID 428 (I): CA 59.880 59.880 60.457 -0.577 RESID 428 (I): CB 43.191 43.191 41.597 1.594 RESID 428 (I): H 8.628 8.628 9.121 -0.493 RESID 429 (Y): HA 5.169 5.169 5.456 -0.287 RESID 429 (Y): C 174.161 174.161 174.843 -0.682 RESID 429 (Y): CA 57.251 57.251 54.236 3.015 RESID 429 (Y): CB 40.383 40.383 39.327 1.056 RESID 429 (Y): H 9.069 9.069 9.274 -0.205 RESID 430 (Y): N 125.905 125.905 125.807 0.098 RESID 430 (Y): HA 4.990 4.990 5.650 -0.660 RESID 430 (Y): C 173.359 173.359 174.299 -0.940 RESID 430 (Y): CA 56.630 56.630 54.370 2.260 RESID 430 (Y): CB 42.942 42.942 41.900 1.042 RESID 430 (Y): H 9.500 9.500 8.833 0.667 RESID 431 (K): N 131.688 131.688 125.716 5.972 RESID 431 (K): HA 3.362 3.362 1.993 1.369 RESID 431 (K): C 172.929 172.929 174.820 -1.891 RESID 431 (K): CA 55.867 55.867 55.051 0.816 RESID 431 (K): CB 33.171 33.171 32.355 0.816 RESID 431 (K): H 8.410 8.410 8.105 0.305 RESID 432 (K): N 125.124 125.124 126.304 -1.180 RESID 432 (K): HA 3.872 3.872 3.792 0.080 RESID 432 (K): C 180.107 180.107 176.111 3.996 RESID 432 (K): CA 52.508 52.508 56.511 -4.003 RESID 432 (K): CB 31.654 31.654 32.232 -0.578 RESID 433 (G): N 112.761 112.761 112.406 0.355 RESID 433 (G): C 174.180 174.180 174.011 0.169 RESID 433 (G): CA 46.342 46.342 45.075 1.267 RESID 433 (G): H 7.585 7.585 8.395 -0.810 RESID 434 (F): N 121.529 121.529 118.421 3.108 RESID 434 (F): HA 4.691 4.691 4.821 -0.130 RESID 434 (F): C 175.899 175.899 176.121 -0.222 RESID 434 (F): CA 57.157 57.157 59.386 -2.229 RESID 434 (F): CB 38.472 38.472 40.899 -2.427 RESID 434 (F): H 8.454 8.454 8.135 0.319 RESID 435 (N): N 117.583 117.583 115.274 2.309 RESID 435 (N): HA 4.399 4.399 4.677 -0.278 RESID 435 (N): C 176.259 176.259 173.619 2.640 RESID 435 (N): CA 56.521 56.521 53.761 2.760 RESID 435 (N): CB 39.366 39.366 38.586 0.781 RESID 435 (N): H 8.513 8.513 8.264 0.249 RESID 436 (S): N 112.889 112.889 115.429 -2.540 RESID 436 (S): HA 4.798 4.798 4.955 -0.157 RESID 436 (S): C 171.151 171.151 172.056 -0.905 RESID 436 (S): CA 53.721 53.721 55.771 -2.050 RESID 436 (S): CB 63.834 63.834 63.491 0.343 RESID 436 (S): H 8.315 8.315 8.343 -0.028 RESID 437 (P): HA 4.562 4.562 4.763 -0.201 RESID 437 (P): C 175.812 175.812 175.774 0.038 RESID 437 (P): CA 62.617 62.617 62.134 0.483 RESID 437 (P): CB 32.774 32.774 32.648 0.126 RESID 438 (Y): N 122.060 122.060 119.646 2.414 RESID 438 (Y): HA 4.830 4.830 4.770 0.060 RESID 438 (Y): C 174.732 174.732 174.900 -0.168 RESID 438 (Y): CA 56.729 56.729 57.230 -0.501 RESID 438 (Y): CB 40.758 40.758 41.088 -0.330 RESID 438 (Y): H 9.072 9.072 8.729 0.343 RESID 439 (I): N 118.018 118.018 119.828 -1.810 RESID 439 (I): HA 4.988 4.988 4.884 0.104 RESID 439 (I): C 171.341 171.341 174.364 -3.023 RESID 439 (I): CA 58.573 58.573 59.649 -1.076 RESID 439 (I): CB 41.658 41.658 41.593 0.065 RESID 439 (I): H 9.164 9.164 8.654 0.510 RESID 440 (H): N 133.346 133.346 130.333 3.013 RESID 440 (H): HA 5.375 5.375 5.030 0.345 RESID 440 (H): C 174.947 174.947 173.601 1.346 RESID 440 (H): CA 53.801 53.801 54.364 -0.563 RESID 440 (H): CB 35.001 35.001 30.422 4.579 RESID 440 (H): H 8.843 8.843 8.713 0.130 RESID 441 (Y): N 121.863 121.863 123.143 -1.280 RESID 441 (Y): HA 6.057 6.057 5.635 0.422 RESID 441 (Y): C 173.567 173.567 173.309 0.258 RESID 441 (Y): CA 56.693 56.693 55.141 1.552 RESID 441 (Y): CB 42.796 42.796 41.857 0.939 RESID 441 (Y): H 8.231 8.231 7.970 0.262 RESID 442 (R): N 116.788 116.788 120.955 -4.167 RESID 442 (R): HA 4.631 4.631 4.762 -0.131 RESID 442 (R): CA 52.360 52.360 52.790 -0.430 RESID 442 (R): CB 32.314 32.314 33.645 -1.331 RESID 442 (R): H 8.456 8.456 9.022 -0.566 RESID 443 (P): HA 4.507 4.507 4.509 -0.002 RESID 443 (P): C 176.258 176.258 175.977 0.281 RESID 443 (P): CA 62.244 62.244 61.934 0.310 RESID 443 (P): CB 32.197 32.197 32.329 -0.132 RESID 444 (A): N 125.666 125.666 125.815 -0.149 RESID 444 (A): HA 3.958 3.958 3.966 -0.008 RESID 444 (A): C 179.221 179.221 177.605 1.616 RESID 444 (A): CA 54.180 54.180 53.282 0.898 RESID 444 (A): CB 18.420 18.420 18.140 0.280 RESID 444 (A): H 8.230 8.230 8.337 -0.107 RESID 445 (G): N 112.217 112.217 110.054 2.163 RESID 445 (G): C 174.734 174.734 174.402 0.332 RESID 445 (G): CA 45.662 45.662 44.633 1.029 RESID 445 (G): H 8.591 8.591 7.895 0.696 RESID 446 (G): N 109.489 109.489 109.308 0.181 RESID 446 (G): C 173.379 173.379 172.918 0.461 RESID 446 (G): CA 44.117 44.117 44.252 -0.135 RESID 446 (G): H 8.380 8.380 8.473 -0.093 RESID 447 (S): N 117.275 117.275 114.580 2.695 RESID 447 (S): HA 4.637 4.637 4.592 0.045 RESID 447 (S): C 173.759 173.759 173.153 0.606 RESID 447 (S): CA 57.410 57.410 57.164 0.246 RESID 447 (S): CB 65.022 65.022 65.334 -0.312 RESID 447 (S): H 8.585 8.585 8.249 0.336 RESID 448 (W): N 123.426 123.426 121.727 1.699 RESID 448 (W): HA 4.393 4.393 4.451 -0.058 RESID 448 (W): C 178.997 178.997 177.535 1.462 RESID 448 (W): CA 58.166 58.166 57.550 0.616 RESID 448 (W): CB 30.606 30.606 30.404 0.202 RESID 448 (W): H 8.346 8.346 8.463 -0.117 RESID 449 (T): N 111.168 111.168 115.345 -4.177 RESID 449 (T): HA 3.978 3.978 4.356 -0.378 RESID 449 (T): C 174.707 174.707 174.002 0.705 RESID 449 (T): CA 61.317 61.317 62.034 -0.717 RESID 449 (T): CB 70.526 70.526 69.746 0.780 RESID 449 (T): H 7.888 7.888 8.319 -0.431 RESID 450 (A): N 122.982 122.982 124.138 -1.156 RESID 450 (A): HA 4.399 4.399 4.271 0.128 RESID 450 (A): C 178.443 178.443 176.535 1.908 RESID 450 (A): CA 51.884 51.884 51.685 0.199 RESID 450 (A): CB 18.061 18.061 18.158 -0.097 RESID 450 (A): H 8.383 8.383 8.498 -0.115 RESID 451 (A): N 129.780 129.780 126.929 2.851 RESID 451 (A): HA 3.858 3.858 4.154 -0.296 RESID 451 (A): C 175.997 175.997 175.848 0.149 RESID 451 (A): CA 51.811 51.811 50.533 1.278 RESID 451 (A): CB 16.246 16.246 18.328 -2.082 RESID 451 (A): H 8.778 8.778 7.770 1.008 RESID 452 (P): HA 3.844 3.844 4.479 -0.635 RESID 452 (P): C 173.297 173.297 177.134 -3.837 RESID 452 (P): CA 63.732 63.732 62.496 1.236 RESID 452 (P): CB 33.646 33.646 33.004 0.642 RESID 453 (G): N 112.150 112.150 110.769 1.381 RESID 453 (G): C 174.011 174.011 173.780 0.231 RESID 453 (G): CA 43.995 43.995 45.994 -1.999 RESID 453 (G): H 8.685 8.685 7.960 0.725 RESID 454 (V): N 123.276 123.276 123.428 -0.152 RESID 454 (V): HA 4.346 4.346 4.386 -0.040 RESID 454 (V): C 174.782 174.782 175.394 -0.612 RESID 454 (V): CA 60.959 60.959 60.177 0.782 RESID 454 (V): CB 34.857 34.857 35.183 -0.326 RESID 454 (V): H 9.287 9.287 8.651 0.636 RESID 455 (K): N 128.135 128.135 129.541 -1.406 RESID 455 (K): HA 3.061 3.061 3.782 -0.721 RESID 455 (K): C 176.438 176.438 176.185 0.253 RESID 455 (K): CA 57.223 57.223 56.751 0.472 RESID 455 (K): CB 32.619 32.619 31.240 1.379 RESID 455 (K): H 8.443 8.443 8.613 -0.170 RESID 456 (M): N 124.850 124.850 127.077 -2.227 RESID 456 (M): HA 4.207 4.207 4.155 0.052 RESID 456 (M): C 175.590 175.590 176.550 -0.960 RESID 456 (M): CA 56.409 56.409 57.496 -1.087 RESID 456 (M): CB 34.978 34.978 32.370 2.608 RESID 456 (M): H 8.121 8.121 8.156 -0.035 RESID 457 (Q): N 121.555 121.555 122.240 -0.685 RESID 457 (Q): HA 4.393 4.393 4.095 0.298 RESID 457 (Q): C 175.737 175.737 175.690 0.047 RESID 457 (Q): CA 54.783 54.783 56.481 -1.698 RESID 457 (Q): CB 30.307 30.307 29.044 1.262 RESID 457 (Q): H 8.441 8.441 8.747 -0.306 RESID 458 (D): N 121.629 121.629 118.853 2.776 RESID 458 (D): HA 4.731 4.731 4.657 0.074 RESID 458 (D): C 176.733 176.733 175.115 1.618 RESID 458 (D): CA 56.257 56.257 54.154 2.103 RESID 458 (D): CB 40.358 40.358 40.911 -0.553 RESID 458 (D): H 8.720 8.720 8.406 0.314 RESID 459 (A): N 122.646 122.646 124.839 -2.193 RESID 459 (A): HA 4.292 4.292 4.628 -0.336 RESID 459 (A): C 175.201 175.201 177.712 -2.511 RESID 459 (A): CA 50.556 50.556 50.286 0.270 RESID 459 (A): CB 21.948 21.948 20.222 1.726 RESID 459 (A): H 8.423 8.423 8.751 -0.328 RESID 460 (E): N 120.190 120.190 127.222 -7.032 RESID 460 (E): HA 4.307 4.307 3.989 0.318 RESID 460 (E): C 174.722 174.722 178.171 -3.449 RESID 460 (E): CA 57.519 57.519 58.039 -0.520 RESID 460 (E): CB 27.336 27.336 29.317 -1.980 RESID 460 (E): H 10.341 10.341 8.885 1.456 RESID 461 (I): N 119.473 119.473 118.952 0.521 RESID 461 (I): HA 4.311 4.311 3.527 0.784 RESID 461 (I): C 174.959 174.959 175.813 -0.854 RESID 461 (I): CA 58.966 58.966 64.109 -5.143 RESID 461 (I): CB 39.745 39.745 38.014 1.731 RESID 461 (I): H 6.466 6.466 7.771 -1.305 RESID 462 (S): N 121.292 121.292 111.187 10.105 RESID 462 (S): HA 4.297 4.297 4.431 -0.134 RESID 462 (S): C 175.624 175.624 173.714 1.910 RESID 462 (S): CA 60.112 60.112 58.449 1.663 RESID 462 (S): CB 63.116 63.116 62.937 0.179 RESID 462 (S): H 8.584 8.584 7.446 1.138 RESID 463 (G): N 111.896 111.896 107.832 4.064 RESID 463 (G): C 173.823 173.823 172.983 0.840 RESID 463 (G): CA 44.879 44.879 45.585 -0.706 RESID 463 (G): H 8.623 8.623 8.104 0.519 RESID 464 (Y): N 116.379 116.379 119.784 -3.405 RESID 464 (Y): HA 5.698 5.698 4.723 0.975 RESID 464 (Y): C 175.693 175.693 173.311 2.382 RESID 464 (Y): CA 56.612 56.612 56.664 -0.052 RESID 464 (Y): CB 41.924 41.924 42.636 -0.712 RESID 464 (Y): H 7.803 7.803 8.071 -0.268 RESID 465 (A): N 126.206 126.206 119.860 6.346 RESID 465 (A): HA 5.337 5.337 5.373 -0.036 RESID 465 (A): C 176.129 176.129 175.781 0.348 RESID 465 (A): CA 50.456 50.456 49.799 0.657 RESID 465 (A): CB 24.346 24.346 22.184 2.162 RESID 465 (A): H 9.910 9.910 9.141 0.769 RESID 466 (K): N 120.226 120.226 119.993 0.233 RESID 466 (K): HA 5.672 5.672 5.449 0.223 RESID 466 (K): C 173.880 173.880 174.694 -0.814 RESID 466 (K): CA 55.406 55.406 55.219 0.187 RESID 466 (K): CB 37.160 37.160 36.971 0.189 RESID 466 (K): H 9.373 9.373 8.441 0.932 RESID 467 (I): N 120.505 120.505 120.475 0.030 RESID 467 (I): HA 4.403 4.403 4.586 -0.183 RESID 467 (I): C 171.247 171.247 173.249 -2.002 RESID 467 (I): CA 60.382 60.382 60.251 0.131 RESID 467 (I): CB 42.534 42.534 42.732 -0.198 RESID 467 (I): H 8.085 8.085 8.769 -0.684 RESID 468 (T): N 122.247 122.247 124.209 -1.962 RESID 468 (T): HA 5.301 5.301 5.363 -0.062 RESID 468 (T): C 173.694 173.694 173.562 0.132 RESID 468 (T): CA 61.871 61.871 60.583 1.288 RESID 468 (T): CB 70.649 70.649 70.326 0.323 RESID 468 (T): H 7.954 7.954 8.213 -0.259 RESID 469 (V): N 126.076 126.076 124.309 1.767 RESID 469 (V): HA 4.111 4.111 4.030 0.081 RESID 469 (V): C 173.826 173.826 174.081 -0.255 RESID 469 (V): CA 60.199 60.199 60.677 -0.478 RESID 469 (V): CB 35.049 35.049 35.290 -0.241 RESID 469 (V): H 9.242 9.242 9.034 0.208 RESID 470 (D): N 126.346 126.346 125.514 0.832 RESID 470 (D): HA 4.913 4.913 4.843 0.070 RESID 470 (D): C 177.013 177.013 176.078 0.935 RESID 470 (D): CA 53.014 53.014 54.124 -1.111 RESID 470 (D): CB 41.919 41.919 42.110 -0.191 RESID 470 (D): H 8.476 8.476 8.503 -0.027 RESID 471 (I): N 118.935 118.935 118.186 0.749 RESID 471 (I): HA 4.538 4.538 4.497 0.041 RESID 471 (I): C 176.991 176.991 177.424 -0.433 RESID 471 (I): CA 59.992 59.992 61.167 -1.175 RESID 471 (I): CB 38.002 38.002 40.363 -2.361 RESID 471 (I): H 8.728 8.728 8.290 0.438 RESID 472 (G): N 114.498 114.498 111.984 2.514 RESID 472 (G): C 174.971 174.971 175.524 -0.553 RESID 472 (G): CA 47.668 47.668 47.539 0.129 RESID 472 (G): H 9.078 9.078 7.552 1.526 RESID 473 (S): N 120.546 120.546 118.650 1.896 RESID 473 (S): HA 4.426 4.426 4.280 0.146 RESID 473 (S): C 174.975 174.975 173.547 1.428 RESID 473 (S): CA 58.417 58.417 59.163 -0.745 RESID 473 (S): CB 63.632 63.632 63.238 0.394 RESID 473 (S): H 8.808 8.808 8.209 0.599 RESID 474 (A): N 125.402 125.402 122.036 3.366 RESID 474 (A): HA 4.366 4.366 4.549 -0.183 RESID 474 (A): C 176.116 176.116 175.899 0.217 RESID 474 (A): CA 52.372 52.372 51.291 1.081 RESID 474 (A): CB 20.315 20.315 20.486 -0.171 RESID 474 (A): H 7.738 7.738 7.694 0.044 RESID 475 (S): N 110.149 110.149 116.220 -6.071 RESID 475 (S): HA 4.539 4.539 4.390 0.149 RESID 475 (S): C 173.662 173.662 173.892 -0.230 RESID 475 (S): CA 58.121 58.121 59.918 -1.797 RESID 475 (S): CB 65.000 65.000 63.916 1.084 RESID 475 (S): H 8.756 8.756 8.726 0.030 RESID 476 (Q): N 117.023 117.023 116.431 0.592 RESID 476 (Q): HA 5.058 5.058 4.815 0.243 RESID 476 (Q): C 173.042 173.042 173.383 -0.341 RESID 476 (Q): CA 54.224 54.224 55.072 -0.848 RESID 476 (Q): CB 33.609 33.609 34.021 -0.412 RESID 476 (Q): H 7.139 7.139 7.465 -0.326 RESID 477 (L): N 121.156 121.156 120.903 0.253 RESID 477 (L): HA 4.746 4.746 5.052 -0.306 RESID 477 (L): C 173.922 173.922 174.095 -0.173 RESID 477 (L): CA 53.508 53.508 54.068 -0.560 RESID 477 (L): CB 47.280 47.280 46.085 1.195 RESID 477 (L): H 9.149 9.149 9.162 -0.013 RESID 478 (E): N 126.375 126.375 125.954 0.421 RESID 478 (E): HA 5.356 5.356 5.301 0.055 RESID 478 (E): C 175.481 175.481 174.895 0.586 RESID 478 (E): CA 54.597 54.597 54.876 -0.279 RESID 478 (E): CB 32.759 32.759 33.123 -0.364 RESID 478 (E): H 8.558 8.558 8.946 -0.388 RESID 479 (A): N 124.321 124.321 127.766 -3.445 RESID 479 (A): HA 5.792 5.792 5.929 -0.137 RESID 479 (A): C 174.955 174.955 175.306 -0.351 RESID 479 (A): CA 51.141 51.141 50.917 0.224 RESID 479 (A): CB 25.094 25.094 24.126 0.968 RESID 479 (A): H 9.614 9.614 9.006 0.608 RESID 480 (A): N 120.954 120.954 120.649 0.305 RESID 480 (A): HA 4.794 4.794 5.282 -0.488 RESID 480 (A): C 174.782 174.782 174.947 -0.165 RESID 480 (A): CA 51.257 51.257 50.814 0.443 RESID 480 (A): CB 23.214 23.214 22.795 0.419 RESID 480 (A): H 9.346 9.346 9.325 0.021 RESID 481 (F): N 117.021 117.021 119.712 -2.691 RESID 481 (F): HA 5.884 5.884 4.798 1.086 RESID 481 (F): C 175.044 175.044 173.191 1.853 RESID 481 (F): CA 56.588 56.588 55.273 1.315 RESID 481 (F): CB 43.263 43.263 42.198 1.065 RESID 481 (F): H 8.351 8.351 8.891 -0.540 RESID 482 (N): N 116.362 116.362 121.637 -5.275 RESID 482 (N): HA 5.108 5.108 4.271 0.837 RESID 482 (N): C 172.088 172.088 174.420 -2.332 RESID 482 (N): CA 53.710 53.710 51.619 2.091 RESID 482 (N): CB 41.348 41.348 40.672 0.676 RESID 482 (N): H 9.077 9.077 8.411 0.666 RESID 483 (D): N 118.002 118.002 120.190 -2.188 RESID 483 (D): HA 4.184 4.184 4.022 0.162 RESID 483 (D): C 177.271 177.271 177.457 -0.186 RESID 483 (D): CA 52.301 52.301 54.806 -2.505 RESID 483 (D): CB 40.887 40.887 39.795 1.092 RESID 483 (D): H 7.482 7.482 8.043 -0.561 RESID 484 (G): N 110.602 110.602 107.906 2.696 RESID 484 (G): C 173.156 173.156 173.920 -0.764 RESID 484 (G): CA 45.615 45.615 45.497 0.118 RESID 484 (G): H 8.696 8.696 7.460 1.236 RESID 485 (N): N 120.867 120.867 119.474 1.393 RESID 485 (N): HA 4.704 4.704 4.592 0.112 RESID 485 (N): C 174.442 174.442 174.841 -0.399 RESID 485 (N): CA 52.311 52.311 54.876 -2.565 RESID 485 (N): CB 39.491 39.491 39.199 0.292 RESID 485 (N): H 8.371 8.371 8.451 -0.080 RESID 486 (N): N 113.518 113.518 114.995 -1.477 RESID 486 (N): HA 4.178 4.178 4.901 -0.723 RESID 486 (N): C 173.845 173.845 173.663 0.182 RESID 486 (N): CA 54.486 54.486 52.997 1.489 RESID 486 (N): CB 38.267 38.267 40.989 -2.721 RESID 486 (N): H 8.700 8.700 8.236 0.464 RESID 487 (N): N 118.464 118.464 120.202 -1.738 RESID 487 (N): HA 5.058 5.058 5.109 -0.051 RESID 487 (N): C 173.449 173.449 173.417 0.032 RESID 487 (N): CA 53.268 53.268 52.804 0.464 RESID 487 (N): CB 38.813 38.813 40.400 -1.587 RESID 487 (N): H 7.975 7.975 8.608 -0.633 RESID 488 (W): N 120.817 120.817 122.309 -1.492 RESID 488 (W): HA 4.822 4.822 4.868 -0.046 RESID 488 (W): C 176.268 176.268 175.674 0.594 RESID 488 (W): CA 57.178 57.178 55.739 1.439 RESID 488 (W): CB 32.331 32.331 31.748 0.583 RESID 488 (W): H 8.771 8.771 8.696 0.075 RESID 489 (D): N 122.179 122.179 118.530 3.649 RESID 489 (D): HA 5.196 5.196 5.097 0.099 RESID 489 (D): C 175.441 175.441 174.551 0.890 RESID 489 (D): CA 53.345 53.345 54.801 -1.456 RESID 489 (D): CB 41.968 41.968 43.486 -1.518 RESID 489 (D): H 9.795 9.795 8.701 1.094 RESID 490 (S): N 117.314 117.314 119.594 -2.280 RESID 490 (S): HA 5.084 5.084 4.413 0.671 RESID 490 (S): C 175.277 175.277 173.815 1.462 RESID 490 (S): CA 56.099 56.099 57.107 -1.008 RESID 490 (S): CB 66.550 66.550 65.838 0.712 RESID 490 (S): H 9.238 9.238 8.337 0.901 RESID 491 (N): N 122.911 122.911 124.183 -1.272 RESID 491 (N): HA 4.367 4.367 4.130 0.237 RESID 491 (N): C 176.857 176.857 175.433 1.424 RESID 491 (N): CA 53.192 53.192 54.309 -1.117 RESID 491 (N): CB 35.574 35.574 37.286 -1.712 RESID 491 (N): H 8.536 8.536 6.732 1.804 RESID 492 (N): N 116.146 116.146 114.792 1.354 RESID 492 (N): HA 4.385 4.385 4.467 -0.082 RESID 492 (N): C 176.335 176.335 174.375 1.960 RESID 492 (N): CA 54.488 54.488 55.995 -1.506 RESID 492 (N): CB 37.331 37.331 38.011 -0.680 RESID 492 (N): H 9.086 9.086 8.471 0.615 RESID 493 (T): N 110.420 110.420 111.887 -1.467 RESID 493 (T): HA 3.779 3.779 4.334 -0.555 RESID 493 (T): C 173.194 173.194 173.114 0.080 RESID 493 (T): CA 65.027 65.027 63.048 1.979 RESID 493 (T): CB 69.730 69.730 68.775 0.955 RESID 493 (T): H 7.782 7.782 7.932 -0.150 RESID 494 (K): N 121.968 121.968 119.994 1.974 RESID 494 (K): HA 4.067 4.067 4.467 -0.400 RESID 494 (K): C 177.470 177.470 174.672 2.798 RESID 494 (K): CA 58.009 58.009 56.164 1.845 RESID 494 (K): CB 32.586 32.586 35.721 -3.135 RESID 494 (K): H 7.652 7.652 8.470 -0.818 RESID 495 (N): N 108.525 108.525 115.342 -6.817 RESID 495 (N): HA 3.930 3.930 4.576 -0.646 RESID 495 (N): C 172.085 172.085 173.194 -1.109 RESID 495 (N): CA 54.413 54.413 53.187 1.226 RESID 495 (N): CB 39.048 39.048 39.921 -0.873 RESID 495 (N): H 8.197 8.197 7.815 0.382 RESID 496 (Y): N 118.076 118.076 120.513 -2.437 RESID 496 (Y): HA 4.793 4.793 4.584 0.209 RESID 496 (Y): C 175.074 175.074 174.600 0.474 RESID 496 (Y): CA 57.671 57.671 57.646 0.025 RESID 496 (Y): CB 41.785 41.785 40.477 1.308 RESID 496 (Y): H 9.133 9.133 8.719 0.414 RESID 497 (S): N 116.400 116.400 115.505 0.895 RESID 497 (S): HA 5.345 5.345 4.565 0.780 RESID 497 (S): C 173.130 173.130 172.855 0.275 RESID 497 (S): CA 57.191 57.191 56.826 0.365 RESID 497 (S): CB 64.293 64.293 64.607 -0.314 RESID 497 (S): H 8.204 8.204 8.166 0.038 RESID 498 (F): N 123.023 123.023 125.690 -2.667 RESID 498 (F): HA 4.810 4.810 4.845 -0.035 RESID 498 (F): C 175.275 175.275 174.822 0.453 RESID 498 (F): CA 57.007 57.007 56.270 0.737 RESID 498 (F): CB 42.989 42.989 42.718 0.271 RESID 498 (F): H 9.054 9.054 9.005 0.049 RESID 499 (S): N 117.002 117.002 116.753 0.249 RESID 499 (S): HA 4.997 4.997 4.802 0.195 RESID 499 (S): C 173.356 173.356 174.918 -1.562 RESID 499 (S): CA 57.357 57.357 57.393 -0.036 RESID 499 (S): CB 65.301 65.301 64.821 0.480 RESID 499 (S): H 8.804 8.804 8.608 0.196 RESID 500 (T): N 112.529 112.529 114.075 -1.546 RESID 500 (T): HA 3.820 3.820 3.993 -0.173 RESID 500 (T): C 174.378 174.378 175.456 -1.078 RESID 500 (T): CA 64.220 64.220 63.463 0.757 RESID 500 (T): CB 69.475 69.475 69.070 0.405 RESID 500 (T): H 7.559 7.559 8.000 -0.441 RESID 501 (G): N 112.234 112.234 113.744 -1.510 RESID 501 (G): C 174.342 174.342 172.337 2.005 RESID 501 (G): CA 43.795 43.795 44.668 -0.873 RESID 501 (G): H 8.409 8.409 8.458 -0.049 RESID 502 (T): N 120.411 120.411 118.125 2.286 RESID 502 (T): HA 5.487 5.487 5.156 0.331 RESID 502 (T): C 174.798 174.798 173.206 1.592 RESID 502 (T): CA 62.497 62.497 60.535 1.962 RESID 502 (T): CB 69.978 69.978 71.439 -1.461 RESID 502 (T): H 8.729 8.729 8.163 0.566 RESID 503 (S): N 123.023 123.023 120.916 2.107 RESID 503 (S): HA 5.409 5.409 5.213 0.196 RESID 503 (S): C 171.976 171.976 173.194 -1.218 RESID 503 (S): CA 58.675 58.675 56.666 2.010 RESID 503 (S): CB 67.607 67.607 65.988 1.619 RESID 503 (S): H 9.121 9.121 9.042 0.079 RESID 504 (T): N 118.388 118.388 118.963 -0.575 RESID 504 (T): HA 5.241 5.241 5.206 0.035 RESID 504 (T): C 172.930 172.930 172.947 -0.017 RESID 504 (T): CA 62.672 62.672 62.563 0.109 RESID 504 (T): CB 70.641 70.641 71.388 -0.746 RESID 504 (T): H 9.445 9.445 8.830 0.615 RESID 505 (Y): N 129.195 129.195 128.788 0.407 RESID 505 (Y): HA 5.109 5.109 5.531 -0.422 RESID 505 (Y): C 173.063 173.063 173.838 -0.775 RESID 505 (Y): CA 57.280 57.280 55.862 1.418 RESID 505 (Y): CB 41.660 41.660 42.183 -0.523 RESID 505 (Y): H 9.858 9.858 9.663 0.195 RESID 506 (T): N 124.861 124.861 123.353 1.508 RESID 506 (T): HA 4.288 4.288 5.087 -0.799 RESID 506 (T): C 171.472 171.472 172.019 -0.547 RESID 506 (T): CA 58.917 58.917 59.297 -0.380 RESID 506 (T): CB 70.055 70.055 71.238 -1.183 RESID 506 (T): H 7.906 7.906 8.843 -0.937 RESID 507 (P): HA 4.006 4.006 4.745 -0.739 RESID 507 (P): C 176.975 176.975 177.076 -0.101 RESID 507 (P): CA 62.998 62.998 62.526 0.472 RESID 507 (P): CB 32.374 32.374 33.203 -0.829 RESID 508 (G): N 108.823 108.823 109.768 -0.945 RESID 508 (G): C 173.757 173.757 173.688 0.069 RESID 508 (G): CA 44.078 44.078 44.221 -0.143 RESID 508 (G): H 8.294 8.294 8.412 -0.118 RESID 509 (N): N 117.850 117.850 118.501 -0.651 RESID 509 (N): HA 4.723 4.723 4.723 -0.000 RESID 509 (N): C 176.078 176.078 175.094 0.984 RESID 509 (N): CA 52.906 52.906 53.782 -0.876 RESID 509 (N): CB 39.922 39.922 39.330 0.592 RESID 509 (N): H 8.434 8.434 7.986 0.448 RESID 510 (S): N 114.973 114.973 117.850 -2.877 RESID 510 (S): HA 4.133 4.133 4.114 0.019 RESID 510 (S): C 174.773 174.773 175.725 -0.952 RESID 510 (S): CA 58.662 58.662 60.381 -1.719 RESID 510 (S): CB 62.209 62.209 62.548 -0.339 RESID 510 (S): H 8.819 8.819 8.753 0.066 RESID 511 (G): N 108.552 108.552 110.474 -1.922 RESID 511 (G): C 174.613 174.613 174.482 0.131 RESID 511 (G): CA 45.263 45.263 46.147 -0.884 RESID 511 (G): H 8.472 8.472 8.412 0.060 RESID 512 (N): N 119.035 119.035 117.990 1.045 RESID 512 (N): HA 4.770 4.770 4.878 -0.108 RESID 512 (N): C 174.627 174.627 173.850 0.777 RESID 512 (N): CA 52.833 52.833 52.528 0.305 RESID 512 (N): CB 39.771 39.771 41.037 -1.266 RESID 512 (N): H 7.985 7.985 7.747 0.238 RESID 513 (A): N 123.854 123.854 122.834 1.020 RESID 513 (A): HA 4.604 4.604 4.565 0.039 RESID 513 (A): C 178.511 178.511 176.898 1.613 RESID 513 (A): CA 52.699 52.699 51.884 0.815 RESID 513 (A): CB 20.408 20.408 20.024 0.384 RESID 513 (A): H 8.442 8.442 8.540 -0.098 RESID 514 (G): N 108.880 108.880 111.773 -2.893 RESID 514 (G): C 173.104 173.104 174.116 -1.012 RESID 514 (G): CA 44.895 44.895 45.650 -0.755 RESID 514 (G): H 8.353 8.353 8.427 -0.074 RESID 515 (T): N 110.444 110.444 116.583 -6.139 RESID 515 (T): HA 4.504 4.504 4.453 0.051 RESID 515 (T): C 173.214 173.214 173.841 -0.627 RESID 515 (T): CA 60.947 60.947 61.145 -0.198 RESID 515 (T): CB 72.111 72.111 70.650 1.461 RESID 515 (T): H 7.839 7.839 8.465 -0.626 RESID 516 (I): N 126.770 126.770 124.473 2.297 RESID 516 (I): HA 4.971 4.971 5.154 -0.183 RESID 516 (I): C 176.061 176.061 175.773 0.288 RESID 516 (I): CA 61.045 61.045 59.688 1.357 RESID 516 (I): CB 40.742 40.742 41.087 -0.345 RESID 516 (I): H 8.733 8.733 8.398 0.335 RESID 517 (T): N 121.307 121.307 119.560 1.747 RESID 517 (T): HA 4.693 4.693 4.725 -0.032 RESID 517 (T): C 173.622 173.622 173.773 -0.151 RESID 517 (T): CA 59.692 59.692 59.855 -0.163 RESID 517 (T): CB 71.290 71.290 70.697 0.593 RESID 517 (T): H 9.270 9.270 9.018 0.252 RESID 518 (S): N 118.544 118.544 119.296 -0.752 RESID 518 (S): HA 4.548 4.548 4.741 -0.193 RESID 518 (S): C 175.405 175.405 174.025 1.380 RESID 518 (S): CA 59.662 59.662 57.827 1.835 RESID 518 (S): CB 63.836 63.836 62.484 1.352 RESID 518 (S): H 8.667 8.667 8.700 -0.033 RESID 519 (G): N 113.982 113.982 111.535 2.447 RESID 519 (G): C 171.714 171.714 172.698 -0.984 RESID 519 (G): CA 44.073 44.073 44.523 -0.450 RESID 519 (G): H 8.443 8.443 7.419 1.024 RESID 520 (A): N 120.741 120.741 126.607 -5.866 RESID 520 (A): HA 3.607 3.607 5.046 -1.439 RESID 520 (A): CA 49.463 49.463 50.388 -0.925 RESID 520 (A): CB 18.131 18.131 19.196 -1.065 RESID 520 (A): H 7.908 7.908 8.311 -0.403 RESID 521 (P): HA 4.042 4.042 4.374 -0.332 RESID 521 (P): C 175.467 175.467 176.333 -0.866 RESID 521 (P): CA 62.698 62.698 62.668 0.030 RESID 521 (P): CB 31.864 31.864 32.350 -0.486 RESID 522 (A): N 122.930 122.930 125.602 -2.672 RESID 522 (A): HA 4.113 4.113 4.416 -0.303 RESID 522 (A): C 177.009 177.009 177.470 -0.461 RESID 522 (A): CA 51.956 51.956 51.609 0.347 RESID 522 (A): CB 19.689 19.689 18.062 1.627 RESID 522 (A): H 7.993 7.993 8.396 -0.403 N HA C CA CB H RESID 422 (T): -3.960 -0.638 1.129 -0.848 -1.400 -0.004 RESID 423 (G): -1.027 ----- 1.100 -1.314 ----- 0.259 RESID 424 (N): 2.386 -0.478 0.986 0.811 -3.583 0.688 RESID 425 (K): -0.833 0.474 1.629 -0.691 -0.199 -0.021 RESID 426 (V): 1.248 -0.464 -0.819 1.341 1.235 -0.189 RESID 427 (T): 0.808 0.041 -0.316 -0.439 -0.654 -0.363 RESID 428 (I): 0.921 -0.067 1.172 -0.577 1.594 -0.493 RESID 429 (Y): ----- -0.287 -0.682 3.015 1.056 -0.205 RESID 430 (Y): 0.098 -0.660 -0.940 2.260 1.042 0.667 RESID 431 (K): 5.972 1.369 -1.891 0.816 0.816 0.305 RESID 432 (K): -1.180 0.080 3.996 -4.003 -0.578 ----- RESID 433 (G): 0.355 ----- 0.169 1.267 ----- -0.810 RESID 434 (F): 3.108 -0.130 -0.222 -2.229 -2.427 0.319 RESID 435 (N): 2.309 -0.278 2.640 2.760 0.781 0.249 RESID 436 (S): -2.540 -0.157 -0.905 -2.050 0.343 -0.028 RESID 437 (P): ----- -0.201 0.038 0.483 0.126 ----- RESID 438 (Y): 2.414 0.060 -0.168 -0.501 -0.330 0.343 RESID 439 (I): -1.810 0.104 -3.023 -1.076 0.065 0.510 RESID 440 (H): 3.013 0.345 1.346 -0.563 4.579 0.130 RESID 441 (Y): -1.280 0.422 0.258 1.552 0.939 0.262 RESID 442 (R): -4.167 -0.131 ----- -0.430 -1.331 -0.566 RESID 443 (P): ----- -0.002 0.281 0.310 -0.132 ----- RESID 444 (A): -0.149 -0.008 1.616 0.898 0.280 -0.107 RESID 445 (G): 2.163 ----- 0.332 1.029 ----- 0.696 RESID 446 (G): 0.181 ----- 0.461 -0.135 ----- -0.093 RESID 447 (S): 2.695 0.045 0.606 0.246 -0.312 0.336 RESID 448 (W): 1.699 -0.058 1.462 0.616 0.202 -0.117 RESID 449 (T): -4.177 -0.378 0.705 -0.717 0.780 -0.431 RESID 450 (A): -1.156 0.128 1.908 0.199 -0.097 -0.115 RESID 451 (A): 2.851 -0.296 0.149 1.278 -2.082 1.008 RESID 452 (P): ----- -0.635 -3.837 1.236 0.642 ----- RESID 453 (G): 1.381 ----- 0.231 -1.999 ----- 0.725 RESID 454 (V): -0.152 -0.040 -0.612 0.782 -0.326 0.636 RESID 455 (K): -1.406 -0.721 0.253 0.472 1.379 -0.170 RESID 456 (M): -2.227 0.052 -0.960 -1.087 2.608 -0.035 RESID 457 (Q): -0.685 0.298 0.047 -1.698 1.262 -0.306 RESID 458 (D): 2.776 0.074 1.618 2.103 -0.553 0.314 RESID 459 (A): -2.193 -0.336 -2.511 0.270 1.726 -0.328 RESID 460 (E): -7.032 0.318 -3.449 -0.520 -1.980 1.456 RESID 461 (I): 0.521 0.784 -0.854 -5.143 1.731 -1.305 RESID 462 (S): 10.105 -0.134 1.910 1.663 0.179 1.138 RESID 463 (G): 4.064 ----- 0.840 -0.706 ----- 0.519 RESID 464 (Y): -3.405 0.975 2.382 -0.052 -0.712 -0.268 RESID 465 (A): 6.346 -0.036 0.348 0.657 2.162 0.769 RESID 466 (K): 0.233 0.223 -0.814 0.187 0.189 0.932 RESID 467 (I): 0.030 -0.183 -2.002 0.131 -0.198 -0.684 RESID 468 (T): -1.962 -0.062 0.132 1.288 0.323 -0.259 RESID 469 (V): 1.767 0.081 -0.255 -0.478 -0.241 0.208 RESID 470 (D): 0.832 0.070 0.935 -1.111 -0.191 -0.027 RESID 471 (I): 0.749 0.041 -0.433 -1.175 -2.361 0.438 RESID 472 (G): 2.514 ----- -0.553 0.129 ----- 1.526 RESID 473 (S): 1.896 0.146 1.428 -0.745 0.394 0.599 RESID 474 (A): 3.366 -0.183 0.217 1.081 -0.171 0.044 RESID 475 (S): -6.071 0.149 -0.230 -1.797 1.084 0.030 RESID 476 (Q): 0.592 0.243 -0.341 -0.848 -0.412 -0.326 RESID 477 (L): 0.253 -0.306 -0.173 -0.560 1.195 -0.013 RESID 478 (E): 0.421 0.055 0.586 -0.279 -0.364 -0.388 RESID 479 (A): -3.445 -0.137 -0.351 0.224 0.968 0.608 RESID 480 (A): 0.305 -0.488 -0.165 0.443 0.419 0.021 RESID 481 (F): -2.691 1.086 1.853 1.315 1.065 -0.540 RESID 482 (N): -5.275 0.837 -2.332 2.091 0.676 0.666 RESID 483 (D): -2.188 0.162 -0.186 -2.505 1.092 -0.561 RESID 484 (G): 2.696 ----- -0.764 0.118 ----- 1.236 RESID 485 (N): 1.393 0.112 -0.399 -2.565 0.292 -0.080 RESID 486 (N): -1.477 -0.723 0.182 1.489 -2.721 0.464 RESID 487 (N): -1.738 -0.051 0.032 0.464 -1.587 -0.633 RESID 488 (W): -1.492 -0.046 0.594 1.439 0.583 0.075 RESID 489 (D): 3.649 0.099 0.890 -1.456 -1.518 1.094 RESID 490 (S): -2.280 0.671 1.462 -1.008 0.712 0.901 RESID 491 (N): -1.272 0.237 1.424 -1.117 -1.712 1.804 RESID 492 (N): 1.354 -0.082 1.960 -1.506 -0.680 0.615 RESID 493 (T): -1.467 -0.555 0.080 1.979 0.955 -0.150 RESID 494 (K): 1.974 -0.400 2.798 1.845 -3.135 -0.818 RESID 495 (N): -6.817 -0.646 -1.109 1.226 -0.873 0.382 RESID 496 (Y): -2.437 0.209 0.474 0.025 1.308 0.414 RESID 497 (S): 0.895 0.780 0.275 0.365 -0.314 0.038 RESID 498 (F): -2.667 -0.035 0.453 0.737 0.271 0.049 RESID 499 (S): 0.249 0.195 -1.562 -0.036 0.480 0.196 RESID 500 (T): -1.546 -0.173 -1.078 0.757 0.405 -0.441 RESID 501 (G): -1.510 ----- 2.005 -0.873 ----- -0.049 RESID 502 (T): 2.286 0.331 1.592 1.962 -1.461 0.566 RESID 503 (S): 2.107 0.196 -1.218 2.010 1.619 0.079 RESID 504 (T): -0.575 0.035 -0.017 0.109 -0.746 0.615 RESID 505 (Y): 0.407 -0.422 -0.775 1.418 -0.523 0.195 RESID 506 (T): 1.508 -0.799 -0.547 -0.380 -1.183 -0.937 RESID 507 (P): ----- -0.739 -0.101 0.472 -0.829 ----- RESID 508 (G): -0.945 ----- 0.069 -0.143 ----- -0.118 RESID 509 (N): -0.651 -0.000 0.984 -0.876 0.592 0.448 RESID 510 (S): -2.877 0.019 -0.952 -1.719 -0.339 0.066 RESID 511 (G): -1.922 ----- 0.131 -0.884 ----- 0.060 RESID 512 (N): 1.045 -0.108 0.777 0.305 -1.266 0.238 RESID 513 (A): 1.020 0.039 1.613 0.815 0.384 -0.098 RESID 514 (G): -2.893 ----- -1.012 -0.755 ----- -0.074 RESID 515 (T): -6.139 0.051 -0.627 -0.198 1.461 -0.626 RESID 516 (I): 2.297 -0.183 0.288 1.357 -0.345 0.335 RESID 517 (T): 1.747 -0.032 -0.151 -0.163 0.593 0.252 RESID 518 (S): -0.752 -0.193 1.380 1.835 1.352 -0.033 RESID 519 (G): 2.447 ----- -0.984 -0.450 ----- 1.024 RESID 520 (A): -5.866 -1.439 ----- -0.925 -1.065 -0.403 RESID 521 (P): ----- -0.332 -0.866 0.030 -0.486 ----- RESID 522 (A): -2.672 -0.303 -0.461 0.347 1.627 -0.403 DATA CS_STAT_INFO N RMS: 2.837 ppm Count: 95 Average Difference: 0.143 +/- 2.849 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 114 Average Difference: 0.004 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 1.295 ppm Count: 100 Average Difference: -0.139 +/- 1.294 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 102 Average Difference: -0.031 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 88 Average Difference: -0.047 +/- 1.294 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 95 Average Difference: -0.147 +/- 0.557 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 174.918 -0.751 RESID 421 (G): CA 45.259 45.259 45.642 -0.383 RESID 422 (T): N 113.380 113.380 115.704 -2.324 RESID 422 (T): HA 4.348 4.348 4.010 0.338 RESID 422 (T): C 174.773 174.773 175.090 -0.317 RESID 422 (T): CA 61.357 61.357 64.034 -2.676 RESID 422 (T): CB 69.791 69.791 68.965 0.827 RESID 422 (T): H 8.099 8.099 8.241 -0.142 RESID 423 (G): N 113.124 113.124 108.314 4.810 RESID 423 (G): C 173.909 173.909 172.675 1.234 RESID 423 (G): CA 45.058 45.058 44.505 0.553 RESID 423 (G): H 8.770 8.770 8.122 0.648 RESID 424 (N): N 121.226 121.226 119.898 1.328 RESID 424 (N): HA 4.574 4.574 4.882 -0.308 RESID 424 (N): C 174.450 174.450 173.422 1.028 RESID 424 (N): CA 53.237 53.237 52.443 0.794 RESID 424 (N): CB 38.520 38.520 42.031 -3.511 RESID 424 (N): H 8.988 8.988 8.384 0.604 RESID 425 (K): N 119.587 119.587 122.347 -2.760 RESID 425 (K): HA 5.129 5.129 4.631 0.498 RESID 425 (K): C 176.281 176.281 174.639 1.642 RESID 425 (K): CA 54.394 54.394 55.378 -0.984 RESID 425 (K): CB 35.448 35.448 35.700 -0.252 RESID 425 (K): H 8.354 8.354 8.438 -0.084 RESID 426 (V): N 124.203 124.203 126.584 -2.381 RESID 426 (V): HA 4.462 4.462 4.858 -0.396 RESID 426 (V): C 174.564 174.564 174.956 -0.392 RESID 426 (V): CA 61.369 61.369 60.476 0.893 RESID 426 (V): CB 34.432 34.432 33.736 0.696 RESID 426 (V): H 8.774 8.774 9.064 -0.290 RESID 427 (T): N 125.363 125.363 124.811 0.552 RESID 427 (T): HA 5.326 5.326 5.096 0.230 RESID 427 (T): C 173.108 173.108 173.146 -0.038 RESID 427 (T): CA 61.752 61.752 62.451 -0.699 RESID 427 (T): CB 69.860 69.860 70.109 -0.249 RESID 427 (T): H 8.851 8.851 9.226 -0.375 RESID 428 (I): N 127.015 127.015 127.325 -0.310 RESID 428 (I): HA 4.656 4.656 4.799 -0.143 RESID 428 (I): C 175.404 175.404 174.389 1.015 RESID 428 (I): CA 59.880 59.880 60.252 -0.372 RESID 428 (I): CB 43.191 43.191 41.196 1.995 RESID 428 (I): H 8.628 8.628 9.239 -0.611 RESID 429 (Y): HA 5.169 5.169 5.420 -0.251 RESID 429 (Y): C 174.161 174.161 174.803 -0.642 RESID 429 (Y): CA 57.251 57.251 54.256 2.995 RESID 429 (Y): CB 40.383 40.383 39.310 1.073 RESID 429 (Y): H 9.069 9.069 9.119 -0.050 RESID 430 (Y): N 125.905 125.905 125.666 0.239 RESID 430 (Y): HA 4.990 4.990 5.632 -0.642 RESID 430 (Y): C 173.359 173.359 174.263 -0.904 RESID 430 (Y): CA 56.630 56.630 55.247 1.383 RESID 430 (Y): CB 42.942 42.942 41.927 1.015 RESID 430 (Y): H 9.500 9.500 8.966 0.534 RESID 431 (K): N 131.688 131.688 125.303 6.385 RESID 431 (K): HA 3.362 3.362 2.063 1.299 RESID 431 (K): C 172.929 172.929 174.529 -1.600 RESID 431 (K): CA 55.867 55.867 55.130 0.737 RESID 431 (K): CB 33.171 33.171 32.268 0.903 RESID 431 (K): H 8.410 8.410 7.708 0.702 RESID 432 (K): N 125.124 125.124 126.141 -1.017 RESID 432 (K): HA 3.872 3.872 4.005 -0.133 RESID 432 (K): C 180.107 180.107 176.196 3.911 RESID 432 (K): CA 52.508 52.508 56.296 -3.788 RESID 432 (K): CB 31.654 31.654 32.300 -0.646 RESID 433 (G): N 112.761 112.761 112.387 0.374 RESID 433 (G): C 174.180 174.180 174.254 -0.074 RESID 433 (G): CA 46.342 46.342 45.167 1.175 RESID 433 (G): H 7.585 7.585 8.534 -0.949 RESID 434 (F): N 121.529 121.529 118.171 3.358 RESID 434 (F): HA 4.691 4.691 4.728 -0.037 RESID 434 (F): C 175.899 175.899 175.934 -0.035 RESID 434 (F): CA 57.157 57.157 59.072 -1.915 RESID 434 (F): CB 38.472 38.472 40.991 -2.519 RESID 434 (F): H 8.454 8.454 8.101 0.353 RESID 435 (N): N 117.583 117.583 114.773 2.810 RESID 435 (N): HA 4.399 4.399 4.610 -0.211 RESID 435 (N): C 176.259 176.259 173.737 2.522 RESID 435 (N): CA 56.521 56.521 53.923 2.598 RESID 435 (N): CB 39.366 39.366 38.556 0.810 RESID 435 (N): H 8.513 8.513 8.475 0.038 RESID 436 (S): N 112.889 112.889 116.244 -3.355 RESID 436 (S): HA 4.798 4.798 4.924 -0.126 RESID 436 (S): C 171.151 171.151 172.069 -0.918 RESID 436 (S): CA 53.721 53.721 54.615 -0.894 RESID 436 (S): CB 63.834 63.834 63.313 0.521 RESID 436 (S): H 8.315 8.315 8.294 0.021 RESID 437 (P): HA 4.562 4.562 4.678 -0.116 RESID 437 (P): C 175.812 175.812 175.571 0.241 RESID 437 (P): CA 62.617 62.617 62.219 0.398 RESID 437 (P): CB 32.774 32.774 32.598 0.176 RESID 438 (Y): N 122.060 122.060 117.932 4.128 RESID 438 (Y): HA 4.830 4.830 4.803 0.027 RESID 438 (Y): C 174.732 174.732 174.734 -0.002 RESID 438 (Y): CA 56.729 56.729 56.718 0.011 RESID 438 (Y): CB 40.758 40.758 41.672 -0.914 RESID 438 (Y): H 9.072 9.072 8.792 0.280 RESID 439 (I): N 118.018 118.018 120.107 -2.089 RESID 439 (I): HA 4.988 4.988 4.907 0.081 RESID 439 (I): C 171.341 171.341 174.524 -3.183 RESID 439 (I): CA 58.573 58.573 59.476 -0.903 RESID 439 (I): CB 41.658 41.658 41.018 0.640 RESID 439 (I): H 9.164 9.164 9.046 0.118 RESID 440 (H): N 133.346 133.346 129.833 3.513 RESID 440 (H): HA 5.375 5.375 4.816 0.559 RESID 440 (H): C 174.947 174.947 173.747 1.200 RESID 440 (H): CA 53.801 53.801 54.098 -0.297 RESID 440 (H): CB 35.001 35.001 31.395 3.606 RESID 440 (H): H 8.843 8.843 8.417 0.426 RESID 441 (Y): N 121.863 121.863 123.453 -1.590 RESID 441 (Y): HA 6.057 6.057 5.850 0.207 RESID 441 (Y): C 173.567 173.567 173.323 0.244 RESID 441 (Y): CA 56.693 56.693 55.002 1.691 RESID 441 (Y): CB 42.796 42.796 41.723 1.073 RESID 441 (Y): H 8.231 8.231 7.974 0.257 RESID 442 (R): N 116.788 116.788 121.329 -4.541 RESID 442 (R): HA 4.631 4.631 4.956 -0.325 RESID 442 (R): CA 52.360 52.360 52.275 0.085 RESID 442 (R): CB 32.314 32.314 33.590 -1.276 RESID 442 (R): H 8.456 8.456 9.154 -0.698 RESID 443 (P): HA 4.507 4.507 4.518 -0.011 RESID 443 (P): C 176.258 176.258 175.938 0.320 RESID 443 (P): CA 62.244 62.244 62.034 0.210 RESID 443 (P): CB 32.197 32.197 32.318 -0.121 RESID 444 (A): N 125.666 125.666 125.755 -0.089 RESID 444 (A): HA 3.958 3.958 4.014 -0.056 RESID 444 (A): C 179.221 179.221 177.644 1.577 RESID 444 (A): CA 54.180 54.180 53.212 0.968 RESID 444 (A): CB 18.420 18.420 18.214 0.206 RESID 444 (A): H 8.230 8.230 8.225 0.005 RESID 445 (G): N 112.217 112.217 110.186 2.031 RESID 445 (G): C 174.734 174.734 174.353 0.381 RESID 445 (G): CA 45.662 45.662 44.639 1.023 RESID 445 (G): H 8.591 8.591 7.932 0.659 RESID 446 (G): N 109.489 109.489 109.037 0.452 RESID 446 (G): C 173.379 173.379 173.057 0.322 RESID 446 (G): CA 44.117 44.117 44.194 -0.077 RESID 446 (G): H 8.380 8.380 8.395 -0.015 RESID 447 (S): N 117.275 117.275 113.984 3.291 RESID 447 (S): HA 4.637 4.637 4.744 -0.107 RESID 447 (S): C 173.759 173.759 173.193 0.566 RESID 447 (S): CA 57.410 57.410 56.408 1.002 RESID 447 (S): CB 65.022 65.022 64.917 0.105 RESID 447 (S): H 8.585 8.585 8.217 0.368 RESID 448 (W): N 123.426 123.426 120.139 3.287 RESID 448 (W): HA 4.393 4.393 4.810 -0.417 RESID 448 (W): C 178.997 178.997 177.029 1.968 RESID 448 (W): CA 58.166 58.166 57.142 1.024 RESID 448 (W): CB 30.606 30.606 30.939 -0.333 RESID 448 (W): H 8.346 8.346 8.384 -0.038 RESID 449 (T): N 111.168 111.168 114.541 -3.373 RESID 449 (T): HA 3.978 3.978 4.373 -0.395 RESID 449 (T): C 174.707 174.707 173.947 0.760 RESID 449 (T): CA 61.317 61.317 61.590 -0.273 RESID 449 (T): CB 70.526 70.526 69.669 0.857 RESID 449 (T): H 7.888 7.888 8.580 -0.692 RESID 450 (A): N 122.982 122.982 123.809 -0.827 RESID 450 (A): HA 4.399 4.399 4.269 0.130 RESID 450 (A): C 178.443 178.443 176.525 1.918 RESID 450 (A): CA 51.884 51.884 51.526 0.358 RESID 450 (A): CB 18.061 18.061 18.124 -0.063 RESID 450 (A): H 8.383 8.383 8.399 -0.016 RESID 451 (A): N 129.780 129.780 127.211 2.569 RESID 451 (A): HA 3.858 3.858 4.020 -0.162 RESID 451 (A): C 175.997 175.997 175.791 0.206 RESID 451 (A): CA 51.811 51.811 50.528 1.283 RESID 451 (A): CB 16.246 16.246 18.587 -2.341 RESID 451 (A): H 8.778 8.778 7.966 0.812 RESID 452 (P): HA 3.844 3.844 4.237 -0.393 RESID 452 (P): C 173.297 173.297 176.793 -3.496 RESID 452 (P): CA 63.732 63.732 62.203 1.529 RESID 452 (P): CB 33.646 33.646 31.930 1.716 RESID 453 (G): N 112.150 112.150 111.941 0.209 RESID 453 (G): C 174.011 174.011 173.710 0.301 RESID 453 (G): CA 43.995 43.995 45.304 -1.309 RESID 453 (G): H 8.685 8.685 7.327 1.358 RESID 454 (V): N 123.276 123.276 123.190 0.086 RESID 454 (V): HA 4.346 4.346 4.296 0.050 RESID 454 (V): C 174.782 174.782 174.886 -0.104 RESID 454 (V): CA 60.959 60.959 60.224 0.735 RESID 454 (V): CB 34.857 34.857 34.946 -0.089 RESID 454 (V): H 9.287 9.287 8.439 0.848 RESID 455 (K): N 128.135 128.135 129.525 -1.390 RESID 455 (K): HA 3.061 3.061 3.792 -0.731 RESID 455 (K): C 176.438 176.438 176.041 0.397 RESID 455 (K): CA 57.223 57.223 56.677 0.546 RESID 455 (K): CB 32.619 32.619 31.356 1.263 RESID 455 (K): H 8.443 8.443 8.572 -0.129 RESID 456 (M): N 124.850 124.850 127.712 -2.862 RESID 456 (M): HA 4.207 4.207 4.170 0.037 RESID 456 (M): C 175.590 175.590 176.341 -0.751 RESID 456 (M): CA 56.409 56.409 57.466 -1.057 RESID 456 (M): CB 34.978 34.978 32.504 2.474 RESID 456 (M): H 8.121 8.121 8.151 -0.030 RESID 457 (Q): N 121.555 121.555 121.766 -0.211 RESID 457 (Q): HA 4.393 4.393 4.145 0.248 RESID 457 (Q): C 175.737 175.737 175.479 0.258 RESID 457 (Q): CA 54.783 54.783 56.704 -1.921 RESID 457 (Q): CB 30.307 30.307 29.112 1.195 RESID 457 (Q): H 8.441 8.441 8.849 -0.408 RESID 458 (D): N 121.629 121.629 117.525 4.104 RESID 458 (D): HA 4.731 4.731 4.705 0.026 RESID 458 (D): C 176.733 176.733 175.046 1.687 RESID 458 (D): CA 56.257 56.257 53.976 2.281 RESID 458 (D): CB 40.358 40.358 41.054 -0.696 RESID 458 (D): H 8.720 8.720 8.450 0.270 RESID 459 (A): N 122.646 122.646 125.222 -2.576 RESID 459 (A): HA 4.292 4.292 4.614 -0.322 RESID 459 (A): C 175.201 175.201 177.693 -2.492 RESID 459 (A): CA 50.556 50.556 50.155 0.401 RESID 459 (A): CB 21.948 21.948 20.136 1.812 RESID 459 (A): H 8.423 8.423 8.750 -0.327 RESID 460 (E): N 120.190 120.190 126.258 -6.068 RESID 460 (E): HA 4.307 4.307 3.964 0.343 RESID 460 (E): C 174.722 174.722 177.729 -3.007 RESID 460 (E): CA 57.519 57.519 58.132 -0.613 RESID 460 (E): CB 27.336 27.336 29.207 -1.871 RESID 460 (E): H 10.341 10.341 8.880 1.461 RESID 461 (I): N 119.473 119.473 119.553 -0.080 RESID 461 (I): HA 4.311 4.311 3.641 0.670 RESID 461 (I): C 174.959 174.959 176.727 -1.768 RESID 461 (I): CA 58.966 58.966 63.232 -4.266 RESID 461 (I): CB 39.745 39.745 37.272 2.473 RESID 461 (I): H 6.466 6.466 7.844 -1.378 RESID 462 (S): N 121.292 121.292 111.557 9.735 RESID 462 (S): HA 4.297 4.297 4.457 -0.160 RESID 462 (S): C 175.624 175.624 173.206 2.418 RESID 462 (S): CA 60.112 60.112 58.162 1.950 RESID 462 (S): CB 63.116 63.116 63.096 0.020 RESID 462 (S): H 8.584 8.584 7.657 0.927 RESID 463 (G): N 111.896 111.896 107.629 4.267 RESID 463 (G): C 173.823 173.823 173.284 0.539 RESID 463 (G): CA 44.879 44.879 45.370 -0.491 RESID 463 (G): H 8.623 8.623 7.897 0.726 RESID 464 (Y): N 116.379 116.379 119.856 -3.477 RESID 464 (Y): HA 5.698 5.698 4.753 0.945 RESID 464 (Y): C 175.693 175.693 173.300 2.393 RESID 464 (Y): CA 56.612 56.612 56.634 -0.022 RESID 464 (Y): CB 41.924 41.924 42.570 -0.646 RESID 464 (Y): H 7.803 7.803 8.140 -0.337 RESID 465 (A): N 126.206 126.206 120.052 6.154 RESID 465 (A): HA 5.337 5.337 5.346 -0.009 RESID 465 (A): C 176.129 176.129 175.823 0.306 RESID 465 (A): CA 50.456 50.456 49.817 0.639 RESID 465 (A): CB 24.346 24.346 22.086 2.260 RESID 465 (A): H 9.910 9.910 9.198 0.712 RESID 466 (K): N 120.226 120.226 120.531 -0.305 RESID 466 (K): HA 5.672 5.672 5.211 0.461 RESID 466 (K): C 173.880 173.880 174.689 -0.809 RESID 466 (K): CA 55.406 55.406 55.211 0.195 RESID 466 (K): CB 37.160 37.160 36.720 0.440 RESID 466 (K): H 9.373 9.373 8.334 1.039 RESID 467 (I): N 120.505 120.505 121.935 -1.430 RESID 467 (I): HA 4.403 4.403 4.515 -0.112 RESID 467 (I): C 171.247 171.247 173.215 -1.968 RESID 467 (I): CA 60.382 60.382 60.191 0.192 RESID 467 (I): CB 42.534 42.534 42.584 -0.050 RESID 467 (I): H 8.085 8.085 8.860 -0.775 RESID 468 (T): N 122.247 122.247 124.535 -2.288 RESID 468 (T): HA 5.301 5.301 5.368 -0.067 RESID 468 (T): C 173.694 173.694 173.839 -0.145 RESID 468 (T): CA 61.871 61.871 60.670 1.201 RESID 468 (T): CB 70.649 70.649 70.375 0.274 RESID 468 (T): H 7.954 7.954 8.350 -0.396 RESID 469 (V): N 126.076 126.076 124.631 1.445 RESID 469 (V): HA 4.111 4.111 4.031 0.080 RESID 469 (V): C 173.826 173.826 173.913 -0.087 RESID 469 (V): CA 60.199 60.199 60.665 -0.466 RESID 469 (V): CB 35.049 35.049 35.632 -0.583 RESID 469 (V): H 9.242 9.242 8.946 0.296 RESID 470 (D): N 126.346 126.346 124.601 1.745 RESID 470 (D): HA 4.913 4.913 4.923 -0.010 RESID 470 (D): C 177.013 177.013 176.325 0.688 RESID 470 (D): CA 53.014 53.014 53.480 -0.466 RESID 470 (D): CB 41.919 41.919 42.332 -0.413 RESID 470 (D): H 8.476 8.476 8.486 -0.010 RESID 471 (I): N 118.935 118.935 116.245 2.690 RESID 471 (I): HA 4.538 4.538 4.551 -0.013 RESID 471 (I): C 176.991 176.991 176.435 0.556 RESID 471 (I): CA 59.992 59.992 59.906 0.086 RESID 471 (I): CB 38.002 38.002 39.885 -1.883 RESID 471 (I): H 8.728 8.728 8.143 0.585 RESID 472 (G): N 114.498 114.498 109.906 4.592 RESID 472 (G): C 174.971 174.971 174.621 0.350 RESID 472 (G): CA 47.668 47.668 46.807 0.861 RESID 472 (G): H 9.078 9.078 8.611 0.467 RESID 473 (S): N 120.546 120.546 118.969 1.577 RESID 473 (S): HA 4.426 4.426 4.048 0.378 RESID 473 (S): C 174.975 174.975 173.323 1.652 RESID 473 (S): CA 58.417 58.417 59.200 -0.783 RESID 473 (S): CB 63.632 63.632 63.278 0.354 RESID 473 (S): H 8.808 8.808 8.417 0.391 RESID 474 (A): N 125.402 125.402 123.234 2.168 RESID 474 (A): HA 4.366 4.366 4.697 -0.331 RESID 474 (A): C 176.116 176.116 176.669 -0.553 RESID 474 (A): CA 52.372 52.372 51.272 1.100 RESID 474 (A): CB 20.315 20.315 20.200 0.115 RESID 474 (A): H 7.738 7.738 8.007 -0.269 RESID 475 (S): N 110.149 110.149 116.675 -6.526 RESID 475 (S): HA 4.539 4.539 4.453 0.086 RESID 475 (S): C 173.662 173.662 173.862 -0.200 RESID 475 (S): CA 58.121 58.121 59.643 -1.522 RESID 475 (S): CB 65.000 65.000 63.974 1.026 RESID 475 (S): H 8.756 8.756 8.754 0.002 RESID 476 (Q): N 117.023 117.023 115.924 1.099 RESID 476 (Q): HA 5.058 5.058 4.728 0.330 RESID 476 (Q): C 173.042 173.042 173.368 -0.326 RESID 476 (Q): CA 54.224 54.224 55.277 -1.053 RESID 476 (Q): CB 33.609 33.609 33.725 -0.116 RESID 476 (Q): H 7.139 7.139 7.509 -0.370 RESID 477 (L): N 121.156 121.156 120.857 0.299 RESID 477 (L): HA 4.746 4.746 5.089 -0.343 RESID 477 (L): C 173.922 173.922 174.339 -0.417 RESID 477 (L): CA 53.508 53.508 54.349 -0.841 RESID 477 (L): CB 47.280 47.280 46.702 0.578 RESID 477 (L): H 9.149 9.149 9.321 -0.172 RESID 478 (E): N 126.375 126.375 123.924 2.451 RESID 478 (E): HA 5.356 5.356 5.467 -0.111 RESID 478 (E): C 175.481 175.481 175.508 -0.027 RESID 478 (E): CA 54.597 54.597 55.586 -0.989 RESID 478 (E): CB 32.759 32.759 33.083 -0.324 RESID 478 (E): H 8.558 8.558 9.202 -0.644 RESID 479 (A): N 124.321 124.321 125.601 -1.280 RESID 479 (A): HA 5.792 5.792 5.785 0.007 RESID 479 (A): C 174.955 174.955 175.427 -0.472 RESID 479 (A): CA 51.141 51.141 50.779 0.362 RESID 479 (A): CB 25.094 25.094 23.502 1.592 RESID 479 (A): H 9.614 9.614 9.243 0.371 RESID 480 (A): N 120.954 120.954 121.995 -1.041 RESID 480 (A): HA 4.794 4.794 5.117 -0.323 RESID 480 (A): C 174.782 174.782 175.039 -0.257 RESID 480 (A): CA 51.257 51.257 51.140 0.117 RESID 480 (A): CB 23.214 23.214 22.598 0.616 RESID 480 (A): H 9.346 9.346 8.654 0.692 RESID 481 (F): N 117.021 117.021 122.299 -5.278 RESID 481 (F): HA 5.884 5.884 4.852 1.032 RESID 481 (F): C 175.044 175.044 173.210 1.834 RESID 481 (F): CA 56.588 56.588 55.231 1.357 RESID 481 (F): CB 43.263 43.263 42.435 0.828 RESID 481 (F): H 8.351 8.351 8.902 -0.551 RESID 482 (N): N 116.362 116.362 122.194 -5.832 RESID 482 (N): HA 5.108 5.108 4.440 0.668 RESID 482 (N): C 172.088 172.088 174.092 -2.004 RESID 482 (N): CA 53.710 53.710 52.132 1.578 RESID 482 (N): CB 41.348 41.348 42.031 -0.683 RESID 482 (N): H 9.077 9.077 8.402 0.675 RESID 483 (D): N 118.002 118.002 119.718 -1.716 RESID 483 (D): HA 4.184 4.184 4.112 0.073 RESID 483 (D): C 177.271 177.271 177.392 -0.121 RESID 483 (D): CA 52.301 52.301 53.745 -1.444 RESID 483 (D): CB 40.887 40.887 39.930 0.957 RESID 483 (D): H 7.482 7.482 8.308 -0.826 RESID 484 (G): N 110.602 110.602 108.623 1.979 RESID 484 (G): C 173.156 173.156 173.905 -0.749 RESID 484 (G): CA 45.615 45.615 45.455 0.160 RESID 484 (G): H 8.696 8.696 7.715 0.981 RESID 485 (N): N 120.867 120.867 119.230 1.637 RESID 485 (N): HA 4.704 4.704 4.597 0.107 RESID 485 (N): C 174.442 174.442 174.727 -0.285 RESID 485 (N): CA 52.311 52.311 54.716 -2.405 RESID 485 (N): CB 39.491 39.491 39.182 0.309 RESID 485 (N): H 8.371 8.371 8.429 -0.058 RESID 486 (N): N 113.518 113.518 115.503 -1.985 RESID 486 (N): HA 4.178 4.178 4.874 -0.696 RESID 486 (N): C 173.845 173.845 173.611 0.234 RESID 486 (N): CA 54.486 54.486 52.933 1.553 RESID 486 (N): CB 38.267 38.267 40.978 -2.711 RESID 486 (N): H 8.700 8.700 8.373 0.327 RESID 487 (N): N 118.464 118.464 120.029 -1.565 RESID 487 (N): HA 5.058 5.058 5.134 -0.076 RESID 487 (N): C 173.449 173.449 173.538 -0.089 RESID 487 (N): CA 53.268 53.268 52.824 0.444 RESID 487 (N): CB 38.813 38.813 40.597 -1.784 RESID 487 (N): H 7.975 7.975 8.684 -0.709 RESID 488 (W): N 120.817 120.817 122.158 -1.341 RESID 488 (W): HA 4.822 4.822 4.986 -0.164 RESID 488 (W): C 176.268 176.268 175.530 0.738 RESID 488 (W): CA 57.178 57.178 55.508 1.670 RESID 488 (W): CB 32.331 32.331 31.802 0.529 RESID 488 (W): H 8.771 8.771 8.668 0.103 RESID 489 (D): N 122.179 122.179 118.819 3.360 RESID 489 (D): HA 5.196 5.196 5.015 0.181 RESID 489 (D): C 175.441 175.441 174.354 1.087 RESID 489 (D): CA 53.345 53.345 54.620 -1.274 RESID 489 (D): CB 41.968 41.968 44.002 -2.034 RESID 489 (D): H 9.795 9.795 8.787 1.008 RESID 490 (S): N 117.314 117.314 118.443 -1.129 RESID 490 (S): HA 5.084 5.084 4.796 0.288 RESID 490 (S): C 175.277 175.277 174.316 0.961 RESID 490 (S): CA 56.099 56.099 57.117 -1.018 RESID 490 (S): CB 66.550 66.550 65.259 1.291 RESID 490 (S): H 9.238 9.238 8.357 0.881 RESID 491 (N): N 122.911 122.911 125.248 -2.337 RESID 491 (N): HA 4.367 4.367 3.608 0.759 RESID 491 (N): C 176.857 176.857 175.047 1.810 RESID 491 (N): CA 53.192 53.192 54.148 -0.956 RESID 491 (N): CB 35.574 35.574 37.855 -2.281 RESID 491 (N): H 8.536 8.536 7.246 1.290 RESID 492 (N): N 116.146 116.146 115.233 0.913 RESID 492 (N): HA 4.385 4.385 4.471 -0.086 RESID 492 (N): C 176.335 176.335 174.368 1.967 RESID 492 (N): CA 54.488 54.488 55.676 -1.188 RESID 492 (N): CB 37.331 37.331 37.719 -0.388 RESID 492 (N): H 9.086 9.086 8.524 0.562 RESID 493 (T): N 110.420 110.420 112.062 -1.642 RESID 493 (T): HA 3.779 3.779 4.349 -0.570 RESID 493 (T): C 173.194 173.194 172.751 0.443 RESID 493 (T): CA 65.027 65.027 62.831 2.196 RESID 493 (T): CB 69.730 69.730 68.285 1.445 RESID 493 (T): H 7.782 7.782 8.342 -0.560 RESID 494 (K): N 121.968 121.968 120.005 1.963 RESID 494 (K): HA 4.067 4.067 4.469 -0.402 RESID 494 (K): C 177.470 177.470 174.805 2.665 RESID 494 (K): CA 58.009 58.009 56.394 1.615 RESID 494 (K): CB 32.586 32.586 35.955 -3.369 RESID 494 (K): H 7.652 7.652 8.613 -0.961 RESID 495 (N): N 108.525 108.525 115.491 -6.966 RESID 495 (N): HA 3.930 3.930 4.717 -0.787 RESID 495 (N): C 172.085 172.085 173.479 -1.394 RESID 495 (N): CA 54.413 54.413 53.316 1.097 RESID 495 (N): CB 39.048 39.048 39.802 -0.754 RESID 495 (N): H 8.197 8.197 7.719 0.478 RESID 496 (Y): N 118.076 118.076 122.146 -4.070 RESID 496 (Y): HA 4.793 4.793 4.699 0.094 RESID 496 (Y): C 175.074 175.074 175.772 -0.698 RESID 496 (Y): CA 57.671 57.671 57.934 -0.263 RESID 496 (Y): CB 41.785 41.785 40.863 0.922 RESID 496 (Y): H 9.133 9.133 9.115 0.018 RESID 497 (S): N 116.400 116.400 115.553 0.847 RESID 497 (S): HA 5.345 5.345 5.085 0.260 RESID 497 (S): C 173.130 173.130 172.932 0.198 RESID 497 (S): CA 57.191 57.191 56.876 0.315 RESID 497 (S): CB 64.293 64.293 64.386 -0.093 RESID 497 (S): H 8.204 8.204 8.199 0.005 RESID 498 (F): N 123.023 123.023 125.020 -1.997 RESID 498 (F): HA 4.810 4.810 4.883 -0.073 RESID 498 (F): C 175.275 175.275 174.230 1.045 RESID 498 (F): CA 57.007 57.007 56.397 0.610 RESID 498 (F): CB 42.989 42.989 43.102 -0.113 RESID 498 (F): H 9.054 9.054 9.521 -0.467 RESID 499 (S): N 117.002 117.002 116.867 0.135 RESID 499 (S): HA 4.997 4.997 4.907 0.090 RESID 499 (S): C 173.356 173.356 175.165 -1.809 RESID 499 (S): CA 57.357 57.357 57.294 0.063 RESID 499 (S): CB 65.301 65.301 64.310 0.991 RESID 499 (S): H 8.804 8.804 8.711 0.093 RESID 500 (T): N 112.529 112.529 114.301 -1.772 RESID 500 (T): HA 3.820 3.820 3.855 -0.035 RESID 500 (T): C 174.378 174.378 175.084 -0.706 RESID 500 (T): CA 64.220 64.220 63.345 0.875 RESID 500 (T): CB 69.475 69.475 68.955 0.520 RESID 500 (T): H 7.559 7.559 8.351 -0.792 RESID 501 (G): N 112.234 112.234 113.634 -1.400 RESID 501 (G): C 174.342 174.342 172.227 2.115 RESID 501 (G): CA 43.795 43.795 44.671 -0.876 RESID 501 (G): H 8.409 8.409 8.539 -0.130 RESID 502 (T): N 120.411 120.411 118.044 2.367 RESID 502 (T): HA 5.487 5.487 5.210 0.277 RESID 502 (T): C 174.798 174.798 173.360 1.438 RESID 502 (T): CA 62.497 62.497 60.557 1.940 RESID 502 (T): CB 69.978 69.978 71.332 -1.354 RESID 502 (T): H 8.729 8.729 8.201 0.528 RESID 503 (S): N 123.023 123.023 121.464 1.559 RESID 503 (S): HA 5.409 5.409 5.355 0.054 RESID 503 (S): C 171.976 171.976 173.263 -1.287 RESID 503 (S): CA 58.675 58.675 56.537 2.138 RESID 503 (S): CB 67.607 67.607 66.184 1.423 RESID 503 (S): H 9.121 9.121 9.182 -0.061 RESID 504 (T): N 118.388 118.388 119.190 -0.802 RESID 504 (T): HA 5.241 5.241 5.178 0.063 RESID 504 (T): C 172.930 172.930 173.075 -0.145 RESID 504 (T): CA 62.672 62.672 62.593 0.079 RESID 504 (T): CB 70.641 70.641 71.289 -0.648 RESID 504 (T): H 9.445 9.445 8.989 0.456 RESID 505 (Y): N 129.195 129.195 129.085 0.110 RESID 505 (Y): HA 5.109 5.109 5.627 -0.518 RESID 505 (Y): C 173.063 173.063 173.713 -0.650 RESID 505 (Y): CA 57.280 57.280 55.917 1.363 RESID 505 (Y): CB 41.660 41.660 42.228 -0.569 RESID 505 (Y): H 9.858 9.858 9.767 0.091 RESID 506 (T): N 124.861 124.861 123.122 1.739 RESID 506 (T): HA 4.288 4.288 4.924 -0.636 RESID 506 (T): C 171.472 171.472 171.946 -0.474 RESID 506 (T): CA 58.917 58.917 59.158 -0.241 RESID 506 (T): CB 70.055 70.055 71.179 -1.124 RESID 506 (T): H 7.906 7.906 8.804 -0.898 RESID 507 (P): HA 4.006 4.006 4.710 -0.704 RESID 507 (P): C 176.975 176.975 176.657 0.318 RESID 507 (P): CA 62.998 62.998 62.444 0.554 RESID 507 (P): CB 32.374 32.374 33.066 -0.691 RESID 508 (G): N 108.823 108.823 109.359 -0.536 RESID 508 (G): C 173.757 173.757 173.470 0.287 RESID 508 (G): CA 44.078 44.078 44.250 -0.172 RESID 508 (G): H 8.294 8.294 8.392 -0.098 RESID 509 (N): N 117.850 117.850 118.093 -0.243 RESID 509 (N): HA 4.723 4.723 4.720 0.003 RESID 509 (N): C 176.078 176.078 175.111 0.967 RESID 509 (N): CA 52.906 52.906 53.598 -0.692 RESID 509 (N): CB 39.922 39.922 39.503 0.419 RESID 509 (N): H 8.434 8.434 7.968 0.466 RESID 510 (S): N 114.973 114.973 117.784 -2.811 RESID 510 (S): HA 4.133 4.133 4.107 0.026 RESID 510 (S): C 174.773 174.773 175.610 -0.837 RESID 510 (S): CA 58.662 58.662 60.605 -1.942 RESID 510 (S): CB 62.209 62.209 62.873 -0.664 RESID 510 (S): H 8.819 8.819 8.756 0.063 RESID 511 (G): N 108.552 108.552 110.701 -2.149 RESID 511 (G): C 174.613 174.613 173.859 0.754 RESID 511 (G): CA 45.263 45.263 45.728 -0.465 RESID 511 (G): H 8.472 8.472 8.527 -0.055 RESID 512 (N): N 119.035 119.035 118.559 0.476 RESID 512 (N): HA 4.770 4.770 4.878 -0.108 RESID 512 (N): C 174.627 174.627 173.727 0.900 RESID 512 (N): CA 52.833 52.833 52.522 0.311 RESID 512 (N): CB 39.771 39.771 41.329 -1.558 RESID 512 (N): H 7.985 7.985 7.287 0.698 RESID 513 (A): N 123.854 123.854 122.867 0.987 RESID 513 (A): HA 4.604 4.604 4.568 0.036 RESID 513 (A): C 178.511 178.511 176.993 1.518 RESID 513 (A): CA 52.699 52.699 52.014 0.685 RESID 513 (A): CB 20.408 20.408 20.085 0.323 RESID 513 (A): H 8.442 8.442 8.408 0.034 RESID 514 (G): N 108.880 108.880 111.954 -3.074 RESID 514 (G): C 173.104 173.104 174.341 -1.237 RESID 514 (G): CA 44.895 44.895 45.600 -0.705 RESID 514 (G): H 8.353 8.353 8.457 -0.104 RESID 515 (T): N 110.444 110.444 116.474 -6.030 RESID 515 (T): HA 4.504 4.504 4.477 0.027 RESID 515 (T): C 173.214 173.214 173.651 -0.437 RESID 515 (T): CA 60.947 60.947 61.220 -0.273 RESID 515 (T): CB 72.111 72.111 70.596 1.515 RESID 515 (T): H 7.839 7.839 8.505 -0.666 RESID 516 (I): N 126.770 126.770 124.530 2.240 RESID 516 (I): HA 4.971 4.971 5.228 -0.257 RESID 516 (I): C 176.061 176.061 175.730 0.331 RESID 516 (I): CA 61.045 61.045 59.406 1.639 RESID 516 (I): CB 40.742 40.742 41.395 -0.653 RESID 516 (I): H 8.733 8.733 8.404 0.329 RESID 517 (T): N 121.307 121.307 121.396 -0.089 RESID 517 (T): HA 4.693 4.693 4.689 0.004 RESID 517 (T): C 173.622 173.622 173.721 -0.099 RESID 517 (T): CA 59.692 59.692 59.773 -0.081 RESID 517 (T): CB 71.290 71.290 70.693 0.597 RESID 517 (T): H 9.270 9.270 8.985 0.285 RESID 518 (S): N 118.544 118.544 119.447 -0.903 RESID 518 (S): HA 4.548 4.548 4.770 -0.222 RESID 518 (S): C 175.405 175.405 174.042 1.363 RESID 518 (S): CA 59.662 59.662 57.713 1.949 RESID 518 (S): CB 63.836 63.836 62.672 1.164 RESID 518 (S): H 8.667 8.667 8.633 0.034 RESID 519 (G): N 113.982 113.982 111.401 2.581 RESID 519 (G): C 171.714 171.714 172.497 -0.783 RESID 519 (G): CA 44.073 44.073 44.564 -0.491 RESID 519 (G): H 8.443 8.443 7.466 0.977 RESID 520 (A): N 120.741 120.741 125.311 -4.570 RESID 520 (A): HA 3.607 3.607 4.783 -1.176 RESID 520 (A): CA 49.463 49.463 50.508 -1.045 RESID 520 (A): CB 18.131 18.131 19.448 -1.317 RESID 520 (A): H 7.908 7.908 8.250 -0.342 RESID 521 (P): HA 4.042 4.042 4.401 -0.359 RESID 521 (P): C 175.467 175.467 176.712 -1.245 RESID 521 (P): CA 62.698 62.698 62.902 -0.204 RESID 521 (P): CB 31.864 31.864 32.400 -0.536 RESID 522 (A): N 122.930 122.930 123.314 -0.384 RESID 522 (A): HA 4.113 4.113 4.036 0.077 RESID 522 (A): C 177.009 177.009 177.473 -0.464 RESID 522 (A): CA 51.956 51.956 52.791 -0.835 RESID 522 (A): CB 19.689 19.689 17.783 1.906 RESID 522 (A): H 7.993 7.993 8.507 -0.514 N HA C CA CB H RESID 422 (T): -2.324 0.338 -0.317 -2.676 0.827 -0.142 RESID 423 (G): 4.810 ----- 1.234 0.553 ----- 0.648 RESID 424 (N): 1.328 -0.308 1.028 0.794 -3.511 0.604 RESID 425 (K): -2.760 0.498 1.642 -0.984 -0.252 -0.084 RESID 426 (V): -2.381 -0.396 -0.392 0.893 0.696 -0.290 RESID 427 (T): 0.552 0.230 -0.038 -0.699 -0.249 -0.375 RESID 428 (I): -0.310 -0.143 1.015 -0.372 1.995 -0.611 RESID 429 (Y): ----- -0.251 -0.642 2.995 1.073 -0.050 RESID 430 (Y): 0.239 -0.642 -0.904 1.383 1.015 0.534 RESID 431 (K): 6.385 1.299 -1.600 0.737 0.903 0.702 RESID 432 (K): -1.017 -0.133 3.911 -3.788 -0.646 ----- RESID 433 (G): 0.374 ----- -0.074 1.175 ----- -0.949 RESID 434 (F): 3.358 -0.037 -0.035 -1.915 -2.519 0.353 RESID 435 (N): 2.810 -0.211 2.522 2.598 0.810 0.038 RESID 436 (S): -3.355 -0.126 -0.918 -0.894 0.521 0.021 RESID 437 (P): ----- -0.116 0.241 0.398 0.176 ----- RESID 438 (Y): 4.128 0.027 -0.002 0.011 -0.914 0.280 RESID 439 (I): -2.089 0.081 -3.183 -0.903 0.640 0.118 RESID 440 (H): 3.513 0.559 1.200 -0.297 3.606 0.426 RESID 441 (Y): -1.590 0.207 0.244 1.691 1.073 0.257 RESID 442 (R): -4.541 -0.325 ----- 0.085 -1.276 -0.698 RESID 443 (P): ----- -0.011 0.320 0.210 -0.121 ----- RESID 444 (A): -0.089 -0.056 1.577 0.968 0.206 0.005 RESID 445 (G): 2.031 ----- 0.381 1.023 ----- 0.659 RESID 446 (G): 0.452 ----- 0.322 -0.077 ----- -0.015 RESID 447 (S): 3.291 -0.107 0.566 1.002 0.105 0.368 RESID 448 (W): 3.287 -0.417 1.968 1.024 -0.333 -0.038 RESID 449 (T): -3.373 -0.395 0.760 -0.273 0.857 -0.692 RESID 450 (A): -0.827 0.130 1.918 0.358 -0.063 -0.016 RESID 451 (A): 2.569 -0.162 0.206 1.283 -2.341 0.812 RESID 452 (P): ----- -0.393 -3.496 1.529 1.716 ----- RESID 453 (G): 0.209 ----- 0.301 -1.309 ----- 1.358 RESID 454 (V): 0.086 0.050 -0.104 0.735 -0.089 0.848 RESID 455 (K): -1.390 -0.731 0.397 0.546 1.263 -0.129 RESID 456 (M): -2.862 0.037 -0.751 -1.057 2.474 -0.030 RESID 457 (Q): -0.211 0.248 0.258 -1.921 1.195 -0.408 RESID 458 (D): 4.104 0.026 1.687 2.281 -0.696 0.270 RESID 459 (A): -2.576 -0.322 -2.492 0.401 1.812 -0.327 RESID 460 (E): -6.068 0.343 -3.007 -0.613 -1.871 1.461 RESID 461 (I): -0.080 0.670 -1.768 -4.266 2.473 -1.378 RESID 462 (S): 9.735 -0.160 2.418 1.950 0.020 0.927 RESID 463 (G): 4.267 ----- 0.539 -0.491 ----- 0.726 RESID 464 (Y): -3.477 0.945 2.393 -0.022 -0.646 -0.337 RESID 465 (A): 6.154 -0.009 0.306 0.639 2.260 0.712 RESID 466 (K): -0.305 0.461 -0.809 0.195 0.440 1.039 RESID 467 (I): -1.430 -0.112 -1.968 0.192 -0.050 -0.775 RESID 468 (T): -2.288 -0.067 -0.145 1.201 0.274 -0.396 RESID 469 (V): 1.445 0.080 -0.087 -0.466 -0.583 0.296 RESID 470 (D): 1.745 -0.010 0.688 -0.466 -0.413 -0.010 RESID 471 (I): 2.690 -0.013 0.556 0.086 -1.883 0.585 RESID 472 (G): 4.592 ----- 0.350 0.861 ----- 0.467 RESID 473 (S): 1.577 0.378 1.652 -0.783 0.354 0.391 RESID 474 (A): 2.168 -0.331 -0.553 1.100 0.115 -0.269 RESID 475 (S): -6.526 0.086 -0.200 -1.522 1.026 0.002 RESID 476 (Q): 1.099 0.330 -0.326 -1.053 -0.116 -0.370 RESID 477 (L): 0.299 -0.343 -0.417 -0.841 0.578 -0.172 RESID 478 (E): 2.451 -0.111 -0.027 -0.989 -0.324 -0.644 RESID 479 (A): -1.280 0.007 -0.472 0.362 1.592 0.371 RESID 480 (A): -1.041 -0.323 -0.257 0.117 0.616 0.692 RESID 481 (F): -5.278 1.032 1.834 1.357 0.828 -0.551 RESID 482 (N): -5.832 0.668 -2.004 1.578 -0.683 0.675 RESID 483 (D): -1.716 0.073 -0.121 -1.444 0.957 -0.826 RESID 484 (G): 1.979 ----- -0.749 0.160 ----- 0.981 RESID 485 (N): 1.637 0.107 -0.285 -2.405 0.309 -0.058 RESID 486 (N): -1.985 -0.696 0.234 1.553 -2.711 0.327 RESID 487 (N): -1.565 -0.076 -0.089 0.444 -1.784 -0.709 RESID 488 (W): -1.341 -0.164 0.738 1.670 0.529 0.103 RESID 489 (D): 3.360 0.181 1.087 -1.274 -2.034 1.008 RESID 490 (S): -1.129 0.288 0.961 -1.018 1.291 0.881 RESID 491 (N): -2.337 0.759 1.810 -0.956 -2.281 1.290 RESID 492 (N): 0.913 -0.086 1.967 -1.188 -0.388 0.562 RESID 493 (T): -1.642 -0.570 0.443 2.196 1.445 -0.560 RESID 494 (K): 1.963 -0.402 2.665 1.615 -3.369 -0.961 RESID 495 (N): -6.966 -0.787 -1.394 1.097 -0.754 0.478 RESID 496 (Y): -4.070 0.094 -0.698 -0.263 0.922 0.018 RESID 497 (S): 0.847 0.260 0.198 0.315 -0.093 0.005 RESID 498 (F): -1.997 -0.073 1.045 0.610 -0.113 -0.467 RESID 499 (S): 0.135 0.090 -1.809 0.063 0.991 0.093 RESID 500 (T): -1.772 -0.035 -0.706 0.875 0.520 -0.792 RESID 501 (G): -1.400 ----- 2.115 -0.876 ----- -0.130 RESID 502 (T): 2.367 0.277 1.438 1.940 -1.354 0.528 RESID 503 (S): 1.559 0.054 -1.287 2.138 1.423 -0.061 RESID 504 (T): -0.802 0.063 -0.145 0.079 -0.648 0.456 RESID 505 (Y): 0.110 -0.518 -0.650 1.363 -0.569 0.091 RESID 506 (T): 1.739 -0.636 -0.474 -0.241 -1.124 -0.898 RESID 507 (P): ----- -0.704 0.318 0.554 -0.691 ----- RESID 508 (G): -0.536 ----- 0.287 -0.172 ----- -0.098 RESID 509 (N): -0.243 0.003 0.967 -0.692 0.419 0.466 RESID 510 (S): -2.811 0.026 -0.837 -1.942 -0.664 0.063 RESID 511 (G): -2.149 ----- 0.754 -0.465 ----- -0.055 RESID 512 (N): 0.476 -0.108 0.900 0.311 -1.558 0.698 RESID 513 (A): 0.987 0.036 1.518 0.685 0.323 0.034 RESID 514 (G): -3.074 ----- -1.237 -0.705 ----- -0.104 RESID 515 (T): -6.030 0.027 -0.437 -0.273 1.515 -0.666 RESID 516 (I): 2.240 -0.257 0.331 1.639 -0.653 0.329 RESID 517 (T): -0.089 0.004 -0.099 -0.081 0.597 0.285 RESID 518 (S): -0.903 -0.222 1.363 1.949 1.164 0.034 RESID 519 (G): 2.581 ----- -0.783 -0.491 ----- 0.977 RESID 520 (A): -4.570 -1.176 ----- -1.045 -1.317 -0.342 RESID 521 (P): ----- -0.359 -1.245 -0.204 -0.536 ----- RESID 522 (A): -0.384 0.077 -0.464 -0.835 1.906 -0.514 DATA CS_STAT_INFO N RMS: 2.968 ppm Count: 95 Average Difference: 0.107 +/- 2.982 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 114 Average Difference: -0.009 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.284 ppm Count: 100 Average Difference: -0.143 +/- 1.282 ppm DATA CS_STAT_INFO CA RMS: 1.271 ppm Count: 102 Average Difference: -0.097 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 88 Average Difference: -0.064 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 95 Average Difference: -0.098 +/- 0.573 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 173.643 0.524 RESID 421 (G): CA 45.259 45.259 45.331 -0.072 RESID 422 (T): N 113.380 113.380 115.161 -1.781 RESID 422 (T): HA 4.348 4.348 4.274 0.074 RESID 422 (T): C 174.773 174.773 173.044 1.729 RESID 422 (T): CA 61.357 61.357 62.526 -1.169 RESID 422 (T): CB 69.791 69.791 69.711 0.080 RESID 422 (T): H 8.099 8.099 8.411 -0.312 RESID 423 (G): N 113.124 113.124 110.297 2.827 RESID 423 (G): C 173.909 173.909 173.069 0.840 RESID 423 (G): CA 45.058 45.058 45.028 0.030 RESID 423 (G): H 8.770 8.770 8.148 0.622 RESID 424 (N): N 121.226 121.226 119.750 1.476 RESID 424 (N): HA 4.574 4.574 4.759 -0.185 RESID 424 (N): C 174.450 174.450 173.495 0.955 RESID 424 (N): CA 53.237 53.237 52.173 1.064 RESID 424 (N): CB 38.520 38.520 41.835 -3.315 RESID 424 (N): H 8.988 8.988 8.320 0.668 RESID 425 (K): N 119.587 119.587 121.804 -2.217 RESID 425 (K): HA 5.129 5.129 4.650 0.479 RESID 425 (K): C 176.281 176.281 174.622 1.659 RESID 425 (K): CA 54.394 54.394 55.064 -0.670 RESID 425 (K): CB 35.448 35.448 35.809 -0.361 RESID 425 (K): H 8.354 8.354 8.425 -0.071 RESID 426 (V): N 124.203 124.203 126.436 -2.233 RESID 426 (V): HA 4.462 4.462 4.904 -0.442 RESID 426 (V): C 174.564 174.564 174.695 -0.131 RESID 426 (V): CA 61.369 61.369 60.728 0.641 RESID 426 (V): CB 34.432 34.432 33.889 0.543 RESID 426 (V): H 8.774 8.774 8.915 -0.141 RESID 427 (T): N 125.363 125.363 124.148 1.215 RESID 427 (T): HA 5.326 5.326 5.150 0.176 RESID 427 (T): C 173.108 173.108 173.318 -0.210 RESID 427 (T): CA 61.752 61.752 61.600 0.152 RESID 427 (T): CB 69.860 69.860 69.998 -0.138 RESID 427 (T): H 8.851 8.851 9.156 -0.305 RESID 428 (I): N 127.015 127.015 126.429 0.586 RESID 428 (I): HA 4.656 4.656 4.752 -0.096 RESID 428 (I): C 175.404 175.404 174.139 1.265 RESID 428 (I): CA 59.880 59.880 60.397 -0.517 RESID 428 (I): CB 43.191 43.191 41.669 1.522 RESID 428 (I): H 8.628 8.628 9.092 -0.464 RESID 429 (Y): HA 5.169 5.169 5.429 -0.260 RESID 429 (Y): C 174.161 174.161 174.948 -0.787 RESID 429 (Y): CA 57.251 57.251 54.173 3.078 RESID 429 (Y): CB 40.383 40.383 39.111 1.272 RESID 429 (Y): H 9.069 9.069 9.180 -0.111 RESID 430 (Y): N 125.905 125.905 125.878 0.027 RESID 430 (Y): HA 4.990 4.990 5.646 -0.656 RESID 430 (Y): C 173.359 173.359 174.093 -0.734 RESID 430 (Y): CA 56.630 56.630 55.000 1.630 RESID 430 (Y): CB 42.942 42.942 42.042 0.900 RESID 430 (Y): H 9.500 9.500 9.051 0.449 RESID 431 (K): N 131.688 131.688 125.944 5.744 RESID 431 (K): HA 3.362 3.362 2.310 1.052 RESID 431 (K): C 172.929 172.929 174.545 -1.616 RESID 431 (K): CA 55.867 55.867 55.316 0.550 RESID 431 (K): CB 33.171 33.171 32.250 0.921 RESID 431 (K): H 8.410 8.410 7.843 0.567 RESID 432 (K): N 125.124 125.124 125.315 -0.191 RESID 432 (K): HA 3.872 3.872 4.023 -0.151 RESID 432 (K): C 180.107 180.107 176.035 4.072 RESID 432 (K): CA 52.508 52.508 56.026 -3.518 RESID 432 (K): CB 31.654 31.654 32.484 -0.830 RESID 433 (G): N 112.761 112.761 112.339 0.422 RESID 433 (G): C 174.180 174.180 174.134 0.046 RESID 433 (G): CA 46.342 46.342 45.160 1.182 RESID 433 (G): H 7.585 7.585 8.663 -1.078 RESID 434 (F): N 121.529 121.529 118.551 2.978 RESID 434 (F): HA 4.691 4.691 4.550 0.141 RESID 434 (F): C 175.899 175.899 175.213 0.686 RESID 434 (F): CA 57.157 57.157 59.318 -2.161 RESID 434 (F): CB 38.472 38.472 40.039 -1.567 RESID 434 (F): H 8.454 8.454 7.921 0.533 RESID 435 (N): N 117.583 117.583 116.061 1.522 RESID 435 (N): HA 4.399 4.399 4.635 -0.236 RESID 435 (N): C 176.259 176.259 173.900 2.359 RESID 435 (N): CA 56.521 56.521 53.980 2.541 RESID 435 (N): CB 39.366 39.366 38.598 0.768 RESID 435 (N): H 8.513 8.513 8.606 -0.093 RESID 436 (S): N 112.889 112.889 115.487 -2.598 RESID 436 (S): HA 4.798 4.798 4.929 -0.131 RESID 436 (S): C 171.151 171.151 172.025 -0.874 RESID 436 (S): CA 53.721 53.721 55.957 -2.236 RESID 436 (S): CB 63.834 63.834 64.132 -0.298 RESID 436 (S): H 8.315 8.315 8.361 -0.046 RESID 437 (P): HA 4.562 4.562 4.322 0.240 RESID 437 (P): C 175.812 175.812 175.522 0.290 RESID 437 (P): CA 62.617 62.617 62.224 0.393 RESID 437 (P): CB 32.774 32.774 32.477 0.297 RESID 438 (Y): N 122.060 122.060 119.851 2.209 RESID 438 (Y): HA 4.830 4.830 4.582 0.248 RESID 438 (Y): C 174.732 174.732 174.806 -0.074 RESID 438 (Y): CA 56.729 56.729 57.701 -0.972 RESID 438 (Y): CB 40.758 40.758 40.482 0.276 RESID 438 (Y): H 9.072 9.072 8.456 0.616 RESID 439 (I): N 118.018 118.018 120.069 -2.051 RESID 439 (I): HA 4.988 4.988 4.741 0.247 RESID 439 (I): C 171.341 171.341 174.140 -2.799 RESID 439 (I): CA 58.573 58.573 59.455 -0.882 RESID 439 (I): CB 41.658 41.658 41.720 -0.062 RESID 439 (I): H 9.164 9.164 8.553 0.611 RESID 440 (H): N 133.346 133.346 130.272 3.074 RESID 440 (H): HA 5.375 5.375 5.032 0.343 RESID 440 (H): C 174.947 174.947 174.106 0.841 RESID 440 (H): CA 53.801 53.801 54.691 -0.890 RESID 440 (H): CB 35.001 35.001 31.456 3.545 RESID 440 (H): H 8.843 8.843 8.625 0.218 RESID 441 (Y): N 121.863 121.863 123.102 -1.239 RESID 441 (Y): HA 6.057 6.057 5.717 0.340 RESID 441 (Y): C 173.567 173.567 172.909 0.658 RESID 441 (Y): CA 56.693 56.693 54.893 1.800 RESID 441 (Y): CB 42.796 42.796 41.924 0.872 RESID 441 (Y): H 8.231 8.231 7.657 0.574 RESID 442 (R): N 116.788 116.788 118.860 -2.072 RESID 442 (R): HA 4.631 4.631 4.705 -0.074 RESID 442 (R): CA 52.360 52.360 52.915 -0.555 RESID 442 (R): CB 32.314 32.314 32.144 0.170 RESID 442 (R): H 8.456 8.456 8.947 -0.491 RESID 443 (P): HA 4.507 4.507 4.486 0.021 RESID 443 (P): C 176.258 176.258 176.201 0.057 RESID 443 (P): CA 62.244 62.244 61.711 0.533 RESID 443 (P): CB 32.197 32.197 32.279 -0.082 RESID 444 (A): N 125.666 125.666 127.144 -1.478 RESID 444 (A): HA 3.958 3.958 4.008 -0.050 RESID 444 (A): C 179.221 179.221 178.508 0.713 RESID 444 (A): CA 54.180 54.180 53.690 0.490 RESID 444 (A): CB 18.420 18.420 19.117 -0.697 RESID 444 (A): H 8.230 8.230 8.047 0.183 RESID 445 (G): N 112.217 112.217 109.469 2.748 RESID 445 (G): C 174.734 174.734 174.635 0.099 RESID 445 (G): CA 45.662 45.662 45.604 0.058 RESID 445 (G): H 8.591 8.591 8.560 0.031 RESID 446 (G): N 109.489 109.489 108.760 0.729 RESID 446 (G): C 173.379 173.379 173.018 0.361 RESID 446 (G): CA 44.117 44.117 44.599 -0.482 RESID 446 (G): H 8.380 8.380 8.279 0.101 RESID 447 (S): N 117.275 117.275 114.441 2.834 RESID 447 (S): HA 4.637 4.637 4.607 0.030 RESID 447 (S): C 173.759 173.759 172.794 0.965 RESID 447 (S): CA 57.410 57.410 57.577 -0.167 RESID 447 (S): CB 65.022 65.022 65.792 -0.770 RESID 447 (S): H 8.585 8.585 8.162 0.423 RESID 448 (W): N 123.426 123.426 122.864 0.562 RESID 448 (W): HA 4.393 4.393 4.410 -0.017 RESID 448 (W): C 178.997 178.997 177.431 1.566 RESID 448 (W): CA 58.166 58.166 57.951 0.215 RESID 448 (W): CB 30.606 30.606 30.261 0.345 RESID 448 (W): H 8.346 8.346 8.607 -0.261 RESID 449 (T): N 111.168 111.168 112.446 -1.278 RESID 449 (T): HA 3.978 3.978 4.228 -0.250 RESID 449 (T): C 174.707 174.707 174.384 0.323 RESID 449 (T): CA 61.317 61.317 60.463 0.854 RESID 449 (T): CB 70.526 70.526 69.313 1.213 RESID 449 (T): H 7.888 7.888 7.656 0.232 RESID 450 (A): N 122.982 122.982 123.938 -0.956 RESID 450 (A): HA 4.399 4.399 4.435 -0.036 RESID 450 (A): C 178.443 178.443 177.327 1.116 RESID 450 (A): CA 51.884 51.884 51.296 0.588 RESID 450 (A): CB 18.061 18.061 18.331 -0.270 RESID 450 (A): H 8.383 8.383 8.327 0.056 RESID 451 (A): N 129.780 129.780 128.488 1.292 RESID 451 (A): HA 3.858 3.858 4.359 -0.501 RESID 451 (A): C 175.997 175.997 175.893 0.104 RESID 451 (A): CA 51.811 51.811 51.154 0.657 RESID 451 (A): CB 16.246 16.246 18.153 -1.907 RESID 451 (A): H 8.778 8.778 8.359 0.419 RESID 452 (P): HA 3.844 3.844 4.444 -0.600 RESID 452 (P): C 173.297 173.297 176.817 -3.520 RESID 452 (P): CA 63.732 63.732 62.246 1.486 RESID 452 (P): CB 33.646 33.646 33.326 0.320 RESID 453 (G): N 112.150 112.150 110.308 1.842 RESID 453 (G): C 174.011 174.011 174.193 -0.182 RESID 453 (G): CA 43.995 43.995 45.968 -1.973 RESID 453 (G): H 8.685 8.685 8.354 0.331 RESID 454 (V): N 123.276 123.276 120.876 2.400 RESID 454 (V): HA 4.346 4.346 4.368 -0.022 RESID 454 (V): C 174.782 174.782 174.921 -0.139 RESID 454 (V): CA 60.959 60.959 60.218 0.741 RESID 454 (V): CB 34.857 34.857 35.934 -1.077 RESID 454 (V): H 9.287 9.287 8.206 1.081 RESID 455 (K): N 128.135 128.135 128.952 -0.817 RESID 455 (K): HA 3.061 3.061 4.306 -1.245 RESID 455 (K): C 176.438 176.438 176.361 0.077 RESID 455 (K): CA 57.223 57.223 56.214 1.009 RESID 455 (K): CB 32.619 32.619 32.099 0.520 RESID 455 (K): H 8.443 8.443 8.479 -0.036 RESID 456 (M): N 124.850 124.850 127.371 -2.521 RESID 456 (M): HA 4.207 4.207 4.120 0.087 RESID 456 (M): C 175.590 175.590 176.599 -1.009 RESID 456 (M): CA 56.409 56.409 57.632 -1.223 RESID 456 (M): CB 34.978 34.978 31.665 3.313 RESID 456 (M): H 8.121 8.121 8.328 -0.207 RESID 457 (Q): N 121.555 121.555 122.178 -0.623 RESID 457 (Q): HA 4.393 4.393 4.079 0.314 RESID 457 (Q): C 175.737 175.737 175.853 -0.116 RESID 457 (Q): CA 54.783 54.783 56.136 -1.353 RESID 457 (Q): CB 30.307 30.307 28.828 1.479 RESID 457 (Q): H 8.441 8.441 8.564 -0.123 RESID 458 (D): N 121.629 121.629 118.824 2.805 RESID 458 (D): HA 4.731 4.731 4.678 0.053 RESID 458 (D): C 176.733 176.733 175.336 1.397 RESID 458 (D): CA 56.257 56.257 54.189 2.068 RESID 458 (D): CB 40.358 40.358 40.785 -0.427 RESID 458 (D): H 8.720 8.720 8.429 0.291 RESID 459 (A): N 122.646 122.646 125.401 -2.755 RESID 459 (A): HA 4.292 4.292 4.652 -0.360 RESID 459 (A): C 175.201 175.201 177.759 -2.558 RESID 459 (A): CA 50.556 50.556 50.208 0.348 RESID 459 (A): CB 21.948 21.948 19.884 2.064 RESID 459 (A): H 8.423 8.423 8.820 -0.397 RESID 460 (E): N 120.190 120.190 126.247 -6.057 RESID 460 (E): HA 4.307 4.307 3.922 0.385 RESID 460 (E): C 174.722 174.722 177.725 -3.003 RESID 460 (E): CA 57.519 57.519 58.337 -0.818 RESID 460 (E): CB 27.336 27.336 29.135 -1.799 RESID 460 (E): H 10.341 10.341 8.873 1.468 RESID 461 (I): N 119.473 119.473 118.733 0.740 RESID 461 (I): HA 4.311 4.311 3.649 0.662 RESID 461 (I): C 174.959 174.959 176.371 -1.412 RESID 461 (I): CA 58.966 58.966 63.297 -4.331 RESID 461 (I): CB 39.745 39.745 37.067 2.678 RESID 461 (I): H 6.466 6.466 7.716 -1.250 RESID 462 (S): N 121.292 121.292 111.526 9.766 RESID 462 (S): HA 4.297 4.297 4.459 -0.162 RESID 462 (S): C 175.624 175.624 173.869 1.755 RESID 462 (S): CA 60.112 60.112 58.375 1.737 RESID 462 (S): CB 63.116 63.116 63.269 -0.153 RESID 462 (S): H 8.584 8.584 7.597 0.987 RESID 463 (G): N 111.896 111.896 107.805 4.091 RESID 463 (G): C 173.823 173.823 172.856 0.967 RESID 463 (G): CA 44.879 44.879 45.379 -0.500 RESID 463 (G): H 8.623 8.623 7.978 0.645 RESID 464 (Y): N 116.379 116.379 119.856 -3.477 RESID 464 (Y): HA 5.698 5.698 4.728 0.970 RESID 464 (Y): C 175.693 175.693 173.281 2.412 RESID 464 (Y): CA 56.612 56.612 56.748 -0.136 RESID 464 (Y): CB 41.924 41.924 42.545 -0.621 RESID 464 (Y): H 7.803 7.803 8.095 -0.292 RESID 465 (A): N 126.206 126.206 120.107 6.099 RESID 465 (A): HA 5.337 5.337 5.447 -0.110 RESID 465 (A): C 176.129 176.129 175.830 0.299 RESID 465 (A): CA 50.456 50.456 49.801 0.655 RESID 465 (A): CB 24.346 24.346 22.158 2.188 RESID 465 (A): H 9.910 9.910 9.222 0.688 RESID 466 (K): N 120.226 120.226 120.716 -0.490 RESID 466 (K): HA 5.672 5.672 5.287 0.385 RESID 466 (K): C 173.880 173.880 174.764 -0.884 RESID 466 (K): CA 55.406 55.406 55.261 0.145 RESID 466 (K): CB 37.160 37.160 36.560 0.600 RESID 466 (K): H 9.373 9.373 8.290 1.083 RESID 467 (I): N 120.505 120.505 120.831 -0.326 RESID 467 (I): HA 4.403 4.403 4.495 -0.092 RESID 467 (I): C 171.247 171.247 173.142 -1.895 RESID 467 (I): CA 60.382 60.382 60.293 0.089 RESID 467 (I): CB 42.534 42.534 42.827 -0.292 RESID 467 (I): H 8.085 8.085 8.758 -0.673 RESID 468 (T): N 122.247 122.247 124.745 -2.498 RESID 468 (T): HA 5.301 5.301 5.247 0.054 RESID 468 (T): C 173.694 173.694 173.781 -0.087 RESID 468 (T): CA 61.871 61.871 60.573 1.298 RESID 468 (T): CB 70.649 70.649 69.756 0.893 RESID 468 (T): H 7.954 7.954 8.198 -0.244 RESID 469 (V): N 126.076 126.076 125.172 0.904 RESID 469 (V): HA 4.111 4.111 4.067 0.044 RESID 469 (V): C 173.826 173.826 174.024 -0.198 RESID 469 (V): CA 60.199 60.199 60.722 -0.523 RESID 469 (V): CB 35.049 35.049 35.470 -0.421 RESID 469 (V): H 9.242 9.242 8.892 0.350 RESID 470 (D): N 126.346 126.346 124.998 1.348 RESID 470 (D): HA 4.913 4.913 4.842 0.071 RESID 470 (D): C 177.013 177.013 176.007 1.006 RESID 470 (D): CA 53.014 53.014 53.891 -0.877 RESID 470 (D): CB 41.919 41.919 42.175 -0.256 RESID 470 (D): H 8.476 8.476 8.441 0.035 RESID 471 (I): N 118.935 118.935 117.901 1.034 RESID 471 (I): HA 4.538 4.538 4.459 0.079 RESID 471 (I): C 176.991 176.991 177.456 -0.465 RESID 471 (I): CA 59.992 59.992 61.131 -1.139 RESID 471 (I): CB 38.002 38.002 40.175 -2.173 RESID 471 (I): H 8.728 8.728 8.249 0.479 RESID 472 (G): N 114.498 114.498 111.827 2.671 RESID 472 (G): C 174.971 174.971 175.542 -0.571 RESID 472 (G): CA 47.668 47.668 47.539 0.129 RESID 472 (G): H 9.078 9.078 7.539 1.539 RESID 473 (S): N 120.546 120.546 118.857 1.689 RESID 473 (S): HA 4.426 4.426 4.277 0.149 RESID 473 (S): C 174.975 174.975 173.606 1.369 RESID 473 (S): CA 58.417 58.417 59.228 -0.811 RESID 473 (S): CB 63.632 63.632 63.250 0.382 RESID 473 (S): H 8.808 8.808 8.185 0.623 RESID 474 (A): N 125.402 125.402 122.534 2.868 RESID 474 (A): HA 4.366 4.366 4.470 -0.104 RESID 474 (A): C 176.116 176.116 176.184 -0.068 RESID 474 (A): CA 52.372 52.372 51.387 0.985 RESID 474 (A): CB 20.315 20.315 20.109 0.206 RESID 474 (A): H 7.738 7.738 7.863 -0.125 RESID 475 (S): N 110.149 110.149 116.005 -5.856 RESID 475 (S): HA 4.539 4.539 4.343 0.196 RESID 475 (S): C 173.662 173.662 174.108 -0.446 RESID 475 (S): CA 58.121 58.121 59.701 -1.580 RESID 475 (S): CB 65.000 65.000 63.914 1.086 RESID 475 (S): H 8.756 8.756 8.700 0.056 RESID 476 (Q): N 117.023 117.023 115.996 1.027 RESID 476 (Q): HA 5.058 5.058 4.721 0.337 RESID 476 (Q): C 173.042 173.042 173.382 -0.340 RESID 476 (Q): CA 54.224 54.224 55.094 -0.870 RESID 476 (Q): CB 33.609 33.609 33.649 -0.040 RESID 476 (Q): H 7.139 7.139 7.377 -0.238 RESID 477 (L): N 121.156 121.156 121.653 -0.497 RESID 477 (L): HA 4.746 4.746 5.020 -0.274 RESID 477 (L): C 173.922 173.922 174.151 -0.229 RESID 477 (L): CA 53.508 53.508 54.351 -0.843 RESID 477 (L): CB 47.280 47.280 46.334 0.946 RESID 477 (L): H 9.149 9.149 9.292 -0.143 RESID 478 (E): N 126.375 126.375 124.590 1.785 RESID 478 (E): HA 5.356 5.356 5.199 0.157 RESID 478 (E): C 175.481 175.481 174.470 1.011 RESID 478 (E): CA 54.597 54.597 54.305 0.292 RESID 478 (E): CB 32.759 32.759 32.651 0.108 RESID 478 (E): H 8.558 8.558 8.827 -0.269 RESID 479 (A): N 124.321 124.321 125.975 -1.654 RESID 479 (A): HA 5.792 5.792 5.948 -0.156 RESID 479 (A): C 174.955 174.955 175.486 -0.531 RESID 479 (A): CA 51.141 51.141 51.575 -0.434 RESID 479 (A): CB 25.094 25.094 23.754 1.340 RESID 479 (A): H 9.614 9.614 9.212 0.402 RESID 480 (A): N 120.954 120.954 121.512 -0.558 RESID 480 (A): HA 4.794 4.794 5.406 -0.612 RESID 480 (A): C 174.782 174.782 175.001 -0.219 RESID 480 (A): CA 51.257 51.257 50.378 0.879 RESID 480 (A): CB 23.214 23.214 22.830 0.384 RESID 480 (A): H 9.346 9.346 9.418 -0.072 RESID 481 (F): N 117.021 117.021 119.398 -2.377 RESID 481 (F): HA 5.884 5.884 4.751 1.133 RESID 481 (F): C 175.044 175.044 173.153 1.891 RESID 481 (F): CA 56.588 56.588 55.162 1.426 RESID 481 (F): CB 43.263 43.263 42.356 0.907 RESID 481 (F): H 8.351 8.351 8.789 -0.438 RESID 482 (N): N 116.362 116.362 121.280 -4.918 RESID 482 (N): HA 5.108 5.108 4.427 0.681 RESID 482 (N): C 172.088 172.088 174.045 -1.957 RESID 482 (N): CA 53.710 53.710 51.554 2.156 RESID 482 (N): CB 41.348 41.348 40.663 0.685 RESID 482 (N): H 9.077 9.077 8.207 0.870 RESID 483 (D): N 118.002 118.002 120.136 -2.134 RESID 483 (D): HA 4.184 4.184 4.129 0.055 RESID 483 (D): C 177.271 177.271 177.425 -0.154 RESID 483 (D): CA 52.301 52.301 53.455 -1.154 RESID 483 (D): CB 40.887 40.887 39.865 1.022 RESID 483 (D): H 7.482 7.482 8.045 -0.563 RESID 484 (G): N 110.602 110.602 108.600 2.002 RESID 484 (G): C 173.156 173.156 174.366 -1.210 RESID 484 (G): CA 45.615 45.615 46.180 -0.565 RESID 484 (G): H 8.696 8.696 8.108 0.588 RESID 485 (N): N 120.867 120.867 117.993 2.874 RESID 485 (N): HA 4.704 4.704 4.625 0.079 RESID 485 (N): C 174.442 174.442 175.709 -1.267 RESID 485 (N): CA 52.311 52.311 53.877 -1.566 RESID 485 (N): CB 39.491 39.491 39.333 0.158 RESID 485 (N): H 8.371 8.371 8.279 0.092 RESID 486 (N): N 113.518 113.518 112.990 0.528 RESID 486 (N): HA 4.178 4.178 4.682 -0.504 RESID 486 (N): C 173.845 173.845 173.565 0.280 RESID 486 (N): CA 54.486 54.486 54.060 0.425 RESID 486 (N): CB 38.267 38.267 38.676 -0.409 RESID 486 (N): H 8.700 8.700 8.274 0.426 RESID 487 (N): N 118.464 118.464 121.279 -2.815 RESID 487 (N): HA 5.058 5.058 4.870 0.188 RESID 487 (N): C 173.449 173.449 174.253 -0.804 RESID 487 (N): CA 53.268 53.268 54.000 -0.732 RESID 487 (N): CB 38.813 38.813 38.599 0.214 RESID 487 (N): H 7.975 7.975 8.553 -0.578 RESID 488 (W): N 120.817 120.817 123.615 -2.798 RESID 488 (W): HA 4.822 4.822 5.028 -0.206 RESID 488 (W): C 176.268 176.268 175.854 0.414 RESID 488 (W): CA 57.178 57.178 55.359 1.819 RESID 488 (W): CB 32.331 32.331 32.210 0.121 RESID 488 (W): H 8.771 8.771 8.234 0.537 RESID 489 (D): N 122.179 122.179 120.133 2.046 RESID 489 (D): HA 5.196 5.196 5.204 -0.008 RESID 489 (D): C 175.441 175.441 174.623 0.818 RESID 489 (D): CA 53.345 53.345 53.906 -0.560 RESID 489 (D): CB 41.968 41.968 45.014 -3.046 RESID 489 (D): H 9.795 9.795 9.166 0.629 RESID 490 (S): N 117.314 117.314 117.472 -0.158 RESID 490 (S): HA 5.084 5.084 4.359 0.725 RESID 490 (S): C 175.277 175.277 174.532 0.745 RESID 490 (S): CA 56.099 56.099 55.674 0.425 RESID 490 (S): CB 66.550 66.550 66.062 0.488 RESID 490 (S): H 9.238 9.238 7.943 1.295 RESID 491 (N): N 122.911 122.911 119.521 3.390 RESID 491 (N): HA 4.367 4.367 4.126 0.241 RESID 491 (N): C 176.857 176.857 175.466 1.391 RESID 491 (N): CA 53.192 53.192 55.358 -2.166 RESID 491 (N): CB 35.574 35.574 38.573 -2.999 RESID 491 (N): H 8.536 8.536 8.356 0.180 RESID 492 (N): N 116.146 116.146 111.224 4.922 RESID 492 (N): HA 4.385 4.385 4.614 -0.229 RESID 492 (N): C 176.335 176.335 173.621 2.714 RESID 492 (N): CA 54.488 54.488 53.472 1.016 RESID 492 (N): CB 37.331 37.331 38.694 -1.363 RESID 492 (N): H 9.086 9.086 8.109 0.977 RESID 493 (T): N 110.420 110.420 112.173 -1.753 RESID 493 (T): HA 3.779 3.779 4.381 -0.602 RESID 493 (T): C 173.194 173.194 172.937 0.257 RESID 493 (T): CA 65.027 65.027 62.885 2.142 RESID 493 (T): CB 69.730 69.730 68.595 1.135 RESID 493 (T): H 7.782 7.782 7.776 0.006 RESID 494 (K): N 121.968 121.968 120.060 1.908 RESID 494 (K): HA 4.067 4.067 4.385 -0.318 RESID 494 (K): C 177.470 177.470 174.898 2.572 RESID 494 (K): CA 58.009 58.009 56.240 1.769 RESID 494 (K): CB 32.586 32.586 34.637 -2.051 RESID 494 (K): H 7.652 7.652 7.952 -0.300 RESID 495 (N): N 108.525 108.525 114.369 -5.844 RESID 495 (N): HA 3.930 3.930 4.589 -0.659 RESID 495 (N): C 172.085 172.085 173.042 -0.957 RESID 495 (N): CA 54.413 54.413 52.768 1.645 RESID 495 (N): CB 39.048 39.048 38.989 0.059 RESID 495 (N): H 8.197 8.197 7.776 0.421 RESID 496 (Y): N 118.076 118.076 118.482 -0.406 RESID 496 (Y): HA 4.793 4.793 4.663 0.130 RESID 496 (Y): C 175.074 175.074 174.980 0.094 RESID 496 (Y): CA 57.671 57.671 57.434 0.238 RESID 496 (Y): CB 41.785 41.785 40.159 1.626 RESID 496 (Y): H 9.133 9.133 8.545 0.588 RESID 497 (S): N 116.400 116.400 115.219 1.181 RESID 497 (S): HA 5.345 5.345 4.267 1.078 RESID 497 (S): C 173.130 173.130 172.953 0.177 RESID 497 (S): CA 57.191 57.191 56.387 0.804 RESID 497 (S): CB 64.293 64.293 63.981 0.312 RESID 497 (S): H 8.204 8.204 8.101 0.103 RESID 498 (F): N 123.023 123.023 124.097 -1.074 RESID 498 (F): HA 4.810 4.810 4.963 -0.153 RESID 498 (F): C 175.275 175.275 174.419 0.856 RESID 498 (F): CA 57.007 57.007 56.328 0.679 RESID 498 (F): CB 42.989 42.989 43.463 -0.474 RESID 498 (F): H 9.054 9.054 8.840 0.214 RESID 499 (S): N 117.002 117.002 116.606 0.396 RESID 499 (S): HA 4.997 4.997 4.846 0.151 RESID 499 (S): C 173.356 173.356 174.906 -1.550 RESID 499 (S): CA 57.357 57.357 56.851 0.506 RESID 499 (S): CB 65.301 65.301 64.961 0.340 RESID 499 (S): H 8.804 8.804 8.413 0.391 RESID 500 (T): N 112.529 112.529 114.934 -2.405 RESID 500 (T): HA 3.820 3.820 3.980 -0.160 RESID 500 (T): C 174.378 174.378 175.149 -0.771 RESID 500 (T): CA 64.220 64.220 63.368 0.852 RESID 500 (T): CB 69.475 69.475 68.986 0.489 RESID 500 (T): H 7.559 7.559 8.120 -0.561 RESID 501 (G): N 112.234 112.234 113.768 -1.534 RESID 501 (G): C 174.342 174.342 172.309 2.033 RESID 501 (G): CA 43.795 43.795 44.623 -0.828 RESID 501 (G): H 8.409 8.409 8.526 -0.117 RESID 502 (T): N 120.411 120.411 118.273 2.138 RESID 502 (T): HA 5.487 5.487 5.152 0.335 RESID 502 (T): C 174.798 174.798 173.286 1.512 RESID 502 (T): CA 62.497 62.497 60.847 1.650 RESID 502 (T): CB 69.978 69.978 71.562 -1.584 RESID 502 (T): H 8.729 8.729 8.134 0.595 RESID 503 (S): N 123.023 123.023 120.544 2.479 RESID 503 (S): HA 5.409 5.409 5.126 0.283 RESID 503 (S): C 171.976 171.976 173.320 -1.344 RESID 503 (S): CA 58.675 58.675 56.807 1.868 RESID 503 (S): CB 67.607 67.607 66.344 1.263 RESID 503 (S): H 9.121 9.121 9.096 0.025 RESID 504 (T): N 118.388 118.388 118.911 -0.523 RESID 504 (T): HA 5.241 5.241 5.117 0.124 RESID 504 (T): C 172.930 172.930 172.794 0.136 RESID 504 (T): CA 62.672 62.672 62.498 0.174 RESID 504 (T): CB 70.641 70.641 71.267 -0.626 RESID 504 (T): H 9.445 9.445 8.720 0.725 RESID 505 (Y): N 129.195 129.195 128.617 0.578 RESID 505 (Y): HA 5.109 5.109 5.472 -0.363 RESID 505 (Y): C 173.063 173.063 173.712 -0.649 RESID 505 (Y): CA 57.280 57.280 55.940 1.340 RESID 505 (Y): CB 41.660 41.660 42.094 -0.434 RESID 505 (Y): H 9.858 9.858 9.705 0.153 RESID 506 (T): N 124.861 124.861 123.234 1.627 RESID 506 (T): HA 4.288 4.288 4.958 -0.670 RESID 506 (T): C 171.472 171.472 171.963 -0.491 RESID 506 (T): CA 58.917 58.917 59.301 -0.384 RESID 506 (T): CB 70.055 70.055 71.332 -1.277 RESID 506 (T): H 7.906 7.906 8.822 -0.916 RESID 507 (P): HA 4.006 4.006 4.688 -0.682 RESID 507 (P): C 176.975 176.975 176.518 0.457 RESID 507 (P): CA 62.998 62.998 62.467 0.531 RESID 507 (P): CB 32.374 32.374 32.928 -0.554 RESID 508 (G): N 108.823 108.823 108.656 0.167 RESID 508 (G): C 173.757 173.757 173.239 0.518 RESID 508 (G): CA 44.078 44.078 44.577 -0.499 RESID 508 (G): H 8.294 8.294 8.328 -0.034 RESID 509 (N): N 117.850 117.850 117.269 0.581 RESID 509 (N): HA 4.723 4.723 4.656 0.067 RESID 509 (N): C 176.078 176.078 173.883 2.195 RESID 509 (N): CA 52.906 52.906 53.221 -0.315 RESID 509 (N): CB 39.922 39.922 38.628 1.294 RESID 509 (N): H 8.434 8.434 8.379 0.055 RESID 510 (S): N 114.973 114.973 116.760 -1.787 RESID 510 (S): HA 4.133 4.133 4.307 -0.174 RESID 510 (S): C 174.773 174.773 176.040 -1.267 RESID 510 (S): CA 58.662 58.662 59.031 -0.368 RESID 510 (S): CB 62.209 62.209 63.564 -1.355 RESID 510 (S): H 8.819 8.819 8.603 0.216 RESID 511 (G): N 108.552 108.552 113.648 -5.096 RESID 511 (G): C 174.613 174.613 174.197 0.416 RESID 511 (G): CA 45.263 45.263 45.392 -0.128 RESID 511 (G): H 8.472 8.472 8.761 -0.289 RESID 512 (N): N 119.035 119.035 120.560 -1.525 RESID 512 (N): HA 4.770 4.770 4.788 -0.018 RESID 512 (N): C 174.627 174.627 173.601 1.026 RESID 512 (N): CA 52.833 52.833 53.159 -0.326 RESID 512 (N): CB 39.771 39.771 40.372 -0.601 RESID 512 (N): H 7.985 7.985 8.058 -0.073 RESID 513 (A): N 123.854 123.854 122.177 1.677 RESID 513 (A): HA 4.604 4.604 4.535 0.069 RESID 513 (A): C 178.511 178.511 176.485 2.026 RESID 513 (A): CA 52.699 52.699 51.954 0.745 RESID 513 (A): CB 20.408 20.408 20.572 -0.164 RESID 513 (A): H 8.442 8.442 8.298 0.144 RESID 514 (G): N 108.880 108.880 111.573 -2.693 RESID 514 (G): C 173.104 173.104 174.146 -1.042 RESID 514 (G): CA 44.895 44.895 45.566 -0.670 RESID 514 (G): H 8.353 8.353 8.502 -0.149 RESID 515 (T): N 110.444 110.444 116.675 -6.231 RESID 515 (T): HA 4.504 4.504 4.484 0.020 RESID 515 (T): C 173.214 173.214 173.802 -0.588 RESID 515 (T): CA 60.947 60.947 60.863 0.084 RESID 515 (T): CB 72.111 72.111 70.770 1.341 RESID 515 (T): H 7.839 7.839 8.591 -0.752 RESID 516 (I): N 126.770 126.770 124.135 2.635 RESID 516 (I): HA 4.971 4.971 5.211 -0.240 RESID 516 (I): C 176.061 176.061 175.817 0.244 RESID 516 (I): CA 61.045 61.045 59.541 1.504 RESID 516 (I): CB 40.742 40.742 41.183 -0.441 RESID 516 (I): H 8.733 8.733 8.369 0.364 RESID 517 (T): N 121.307 121.307 119.276 2.031 RESID 517 (T): HA 4.693 4.693 4.800 -0.107 RESID 517 (T): C 173.622 173.622 173.303 0.319 RESID 517 (T): CA 59.692 59.692 59.802 -0.110 RESID 517 (T): CB 71.290 71.290 70.806 0.484 RESID 517 (T): H 9.270 9.270 8.951 0.319 RESID 518 (S): N 118.544 118.544 116.564 1.980 RESID 518 (S): HA 4.548 4.548 4.723 -0.175 RESID 518 (S): C 175.405 175.405 174.098 1.307 RESID 518 (S): CA 59.662 59.662 57.204 2.458 RESID 518 (S): CB 63.836 63.836 62.891 0.945 RESID 518 (S): H 8.667 8.667 8.569 0.098 RESID 519 (G): N 113.982 113.982 111.034 2.948 RESID 519 (G): C 171.714 171.714 172.889 -1.175 RESID 519 (G): CA 44.073 44.073 44.362 -0.289 RESID 519 (G): H 8.443 8.443 7.606 0.837 RESID 520 (A): N 120.741 120.741 125.680 -4.939 RESID 520 (A): HA 3.607 3.607 4.586 -0.979 RESID 520 (A): CA 49.463 49.463 50.960 -1.497 RESID 520 (A): CB 18.131 18.131 19.395 -1.264 RESID 520 (A): H 7.908 7.908 8.203 -0.295 RESID 521 (P): HA 4.042 4.042 4.359 -0.317 RESID 521 (P): C 175.467 175.467 176.443 -0.976 RESID 521 (P): CA 62.698 62.698 62.719 -0.021 RESID 521 (P): CB 31.864 31.864 32.266 -0.402 RESID 522 (A): N 122.930 122.930 125.840 -2.910 RESID 522 (A): HA 4.113 4.113 4.420 -0.307 RESID 522 (A): C 177.009 177.009 177.712 -0.703 RESID 522 (A): CA 51.956 51.956 51.555 0.401 RESID 522 (A): CB 19.689 19.689 18.032 1.657 RESID 522 (A): H 7.993 7.993 8.407 -0.414 N HA C CA CB H RESID 422 (T): -1.781 0.074 1.729 -1.169 0.080 -0.312 RESID 423 (G): 2.827 ----- 0.840 0.030 ----- 0.622 RESID 424 (N): 1.476 -0.185 0.955 1.064 -3.315 0.668 RESID 425 (K): -2.217 0.479 1.659 -0.670 -0.361 -0.071 RESID 426 (V): -2.233 -0.442 -0.131 0.641 0.543 -0.141 RESID 427 (T): 1.215 0.176 -0.210 0.152 -0.138 -0.305 RESID 428 (I): 0.586 -0.096 1.265 -0.517 1.522 -0.464 RESID 429 (Y): ----- -0.260 -0.787 3.078 1.272 -0.111 RESID 430 (Y): 0.027 -0.656 -0.734 1.630 0.900 0.449 RESID 431 (K): 5.744 1.052 -1.616 0.550 0.921 0.567 RESID 432 (K): -0.191 -0.151 4.072 -3.518 -0.830 ----- RESID 433 (G): 0.422 ----- 0.046 1.182 ----- -1.078 RESID 434 (F): 2.978 0.141 0.686 -2.161 -1.567 0.533 RESID 435 (N): 1.522 -0.236 2.359 2.541 0.768 -0.093 RESID 436 (S): -2.598 -0.131 -0.874 -2.236 -0.298 -0.046 RESID 437 (P): ----- 0.240 0.290 0.393 0.297 ----- RESID 438 (Y): 2.209 0.248 -0.074 -0.972 0.276 0.616 RESID 439 (I): -2.051 0.247 -2.799 -0.882 -0.062 0.611 RESID 440 (H): 3.074 0.343 0.841 -0.890 3.545 0.218 RESID 441 (Y): -1.239 0.340 0.658 1.800 0.872 0.574 RESID 442 (R): -2.072 -0.074 ----- -0.555 0.170 -0.491 RESID 443 (P): ----- 0.021 0.057 0.533 -0.082 ----- RESID 444 (A): -1.478 -0.050 0.713 0.490 -0.697 0.183 RESID 445 (G): 2.748 ----- 0.099 0.058 ----- 0.031 RESID 446 (G): 0.729 ----- 0.361 -0.482 ----- 0.101 RESID 447 (S): 2.834 0.030 0.965 -0.167 -0.770 0.423 RESID 448 (W): 0.562 -0.017 1.566 0.215 0.345 -0.261 RESID 449 (T): -1.278 -0.250 0.323 0.854 1.213 0.232 RESID 450 (A): -0.956 -0.036 1.116 0.588 -0.270 0.056 RESID 451 (A): 1.292 -0.501 0.104 0.657 -1.907 0.419 RESID 452 (P): ----- -0.600 -3.520 1.486 0.320 ----- RESID 453 (G): 1.842 ----- -0.182 -1.973 ----- 0.331 RESID 454 (V): 2.400 -0.022 -0.139 0.741 -1.077 1.081 RESID 455 (K): -0.817 -1.245 0.077 1.009 0.520 -0.036 RESID 456 (M): -2.521 0.087 -1.009 -1.223 3.313 -0.207 RESID 457 (Q): -0.623 0.314 -0.116 -1.353 1.479 -0.123 RESID 458 (D): 2.805 0.053 1.397 2.068 -0.427 0.291 RESID 459 (A): -2.755 -0.360 -2.558 0.348 2.064 -0.397 RESID 460 (E): -6.057 0.385 -3.003 -0.818 -1.799 1.468 RESID 461 (I): 0.740 0.662 -1.412 -4.331 2.678 -1.250 RESID 462 (S): 9.766 -0.162 1.755 1.737 -0.153 0.987 RESID 463 (G): 4.091 ----- 0.967 -0.500 ----- 0.645 RESID 464 (Y): -3.477 0.970 2.412 -0.136 -0.621 -0.292 RESID 465 (A): 6.099 -0.110 0.299 0.655 2.188 0.688 RESID 466 (K): -0.490 0.385 -0.884 0.145 0.600 1.083 RESID 467 (I): -0.326 -0.092 -1.895 0.089 -0.292 -0.673 RESID 468 (T): -2.498 0.054 -0.087 1.298 0.893 -0.244 RESID 469 (V): 0.904 0.044 -0.198 -0.523 -0.421 0.350 RESID 470 (D): 1.348 0.071 1.006 -0.877 -0.256 0.035 RESID 471 (I): 1.034 0.079 -0.465 -1.139 -2.173 0.479 RESID 472 (G): 2.671 ----- -0.571 0.129 ----- 1.539 RESID 473 (S): 1.689 0.149 1.369 -0.811 0.382 0.623 RESID 474 (A): 2.868 -0.104 -0.068 0.985 0.206 -0.125 RESID 475 (S): -5.856 0.196 -0.446 -1.580 1.086 0.056 RESID 476 (Q): 1.027 0.337 -0.340 -0.870 -0.040 -0.238 RESID 477 (L): -0.497 -0.274 -0.229 -0.843 0.946 -0.143 RESID 478 (E): 1.785 0.157 1.011 0.292 0.108 -0.269 RESID 479 (A): -1.654 -0.156 -0.531 -0.434 1.340 0.402 RESID 480 (A): -0.558 -0.612 -0.219 0.879 0.384 -0.072 RESID 481 (F): -2.377 1.133 1.891 1.426 0.907 -0.438 RESID 482 (N): -4.918 0.681 -1.957 2.156 0.685 0.870 RESID 483 (D): -2.134 0.055 -0.154 -1.154 1.022 -0.563 RESID 484 (G): 2.002 ----- -1.210 -0.565 ----- 0.588 RESID 485 (N): 2.874 0.079 -1.267 -1.566 0.158 0.092 RESID 486 (N): 0.528 -0.504 0.280 0.425 -0.409 0.426 RESID 487 (N): -2.815 0.188 -0.804 -0.732 0.214 -0.578 RESID 488 (W): -2.798 -0.206 0.414 1.819 0.121 0.537 RESID 489 (D): 2.046 -0.008 0.818 -0.560 -3.046 0.629 RESID 490 (S): -0.158 0.725 0.745 0.425 0.488 1.295 RESID 491 (N): 3.390 0.241 1.391 -2.166 -2.999 0.180 RESID 492 (N): 4.922 -0.229 2.714 1.016 -1.363 0.977 RESID 493 (T): -1.753 -0.602 0.257 2.142 1.135 0.006 RESID 494 (K): 1.908 -0.318 2.572 1.769 -2.051 -0.300 RESID 495 (N): -5.844 -0.659 -0.957 1.645 0.059 0.421 RESID 496 (Y): -0.406 0.130 0.094 0.238 1.626 0.588 RESID 497 (S): 1.181 1.078 0.177 0.804 0.312 0.103 RESID 498 (F): -1.074 -0.153 0.856 0.679 -0.474 0.214 RESID 499 (S): 0.396 0.151 -1.550 0.506 0.340 0.391 RESID 500 (T): -2.405 -0.160 -0.771 0.852 0.489 -0.561 RESID 501 (G): -1.534 ----- 2.033 -0.828 ----- -0.117 RESID 502 (T): 2.138 0.335 1.512 1.650 -1.584 0.595 RESID 503 (S): 2.479 0.283 -1.344 1.868 1.263 0.025 RESID 504 (T): -0.523 0.124 0.136 0.174 -0.626 0.725 RESID 505 (Y): 0.578 -0.363 -0.649 1.340 -0.434 0.153 RESID 506 (T): 1.627 -0.670 -0.491 -0.384 -1.277 -0.916 RESID 507 (P): ----- -0.682 0.457 0.531 -0.554 ----- RESID 508 (G): 0.167 ----- 0.518 -0.499 ----- -0.034 RESID 509 (N): 0.581 0.067 2.195 -0.315 1.294 0.055 RESID 510 (S): -1.787 -0.174 -1.267 -0.368 -1.355 0.216 RESID 511 (G): -5.096 ----- 0.416 -0.128 ----- -0.289 RESID 512 (N): -1.525 -0.018 1.026 -0.326 -0.601 -0.073 RESID 513 (A): 1.677 0.069 2.026 0.745 -0.164 0.144 RESID 514 (G): -2.693 ----- -1.042 -0.670 ----- -0.149 RESID 515 (T): -6.231 0.020 -0.588 0.084 1.341 -0.752 RESID 516 (I): 2.635 -0.240 0.244 1.504 -0.441 0.364 RESID 517 (T): 2.031 -0.107 0.319 -0.110 0.484 0.319 RESID 518 (S): 1.980 -0.175 1.307 2.458 0.945 0.098 RESID 519 (G): 2.948 ----- -1.175 -0.289 ----- 0.837 RESID 520 (A): -4.939 -0.979 ----- -1.497 -1.264 -0.295 RESID 521 (P): ----- -0.317 -0.976 -0.021 -0.402 ----- RESID 522 (A): -2.910 -0.307 -0.703 0.401 1.657 -0.414 DATA CS_STAT_INFO N RMS: 2.772 ppm Count: 95 Average Difference: -0.097 +/- 2.785 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 114 Average Difference: -0.018 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 1.280 ppm Count: 100 Average Difference: -0.139 +/- 1.279 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 102 Average Difference: -0.109 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 88 Average Difference: -0.104 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 95 Average Difference: -0.150 +/- 0.523 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 172.708 1.459 RESID 421 (G): CA 45.259 45.259 44.761 0.498 RESID 422 (T): N 113.380 113.380 115.436 -2.056 RESID 422 (T): HA 4.348 4.348 4.567 -0.219 RESID 422 (T): C 174.773 174.773 174.608 0.165 RESID 422 (T): CA 61.357 61.357 61.069 0.288 RESID 422 (T): CB 69.791 69.791 69.717 0.074 RESID 422 (T): H 8.099 8.099 8.382 -0.283 RESID 423 (G): N 113.124 113.124 114.163 -1.039 RESID 423 (G): C 173.909 173.909 172.722 1.187 RESID 423 (G): CA 45.058 45.058 45.379 -0.321 RESID 423 (G): H 8.770 8.770 8.124 0.646 RESID 424 (N): N 121.226 121.226 120.682 0.544 RESID 424 (N): HA 4.574 4.574 4.810 -0.236 RESID 424 (N): C 174.450 174.450 173.779 0.671 RESID 424 (N): CA 53.237 53.237 53.857 -0.620 RESID 424 (N): CB 38.520 38.520 39.585 -1.065 RESID 424 (N): H 8.988 8.988 8.382 0.606 RESID 425 (K): N 119.587 119.587 121.104 -1.517 RESID 425 (K): HA 5.129 5.129 4.560 0.569 RESID 425 (K): C 176.281 176.281 174.785 1.496 RESID 425 (K): CA 54.394 54.394 55.358 -0.964 RESID 425 (K): CB 35.448 35.448 35.744 -0.296 RESID 425 (K): H 8.354 8.354 8.329 0.025 RESID 426 (V): N 124.203 124.203 126.447 -2.244 RESID 426 (V): HA 4.462 4.462 4.923 -0.461 RESID 426 (V): C 174.564 174.564 174.642 -0.078 RESID 426 (V): CA 61.369 61.369 60.580 0.789 RESID 426 (V): CB 34.432 34.432 34.754 -0.322 RESID 426 (V): H 8.774 8.774 8.857 -0.083 RESID 427 (T): N 125.363 125.363 123.620 1.743 RESID 427 (T): HA 5.326 5.326 5.177 0.149 RESID 427 (T): C 173.108 173.108 173.135 -0.027 RESID 427 (T): CA 61.752 61.752 61.522 0.230 RESID 427 (T): CB 69.860 69.860 70.392 -0.532 RESID 427 (T): H 8.851 8.851 9.037 -0.186 RESID 428 (I): N 127.015 127.015 126.873 0.142 RESID 428 (I): HA 4.656 4.656 4.654 0.002 RESID 428 (I): C 175.404 175.404 174.122 1.282 RESID 428 (I): CA 59.880 59.880 60.421 -0.541 RESID 428 (I): CB 43.191 43.191 41.629 1.562 RESID 428 (I): H 8.628 8.628 9.193 -0.565 RESID 429 (Y): HA 5.169 5.169 5.468 -0.299 RESID 429 (Y): C 174.161 174.161 174.884 -0.723 RESID 429 (Y): CA 57.251 57.251 54.184 3.067 RESID 429 (Y): CB 40.383 40.383 39.121 1.262 RESID 429 (Y): H 9.069 9.069 9.238 -0.169 RESID 430 (Y): N 125.905 125.905 125.617 0.288 RESID 430 (Y): HA 4.990 4.990 5.648 -0.658 RESID 430 (Y): C 173.359 173.359 174.324 -0.965 RESID 430 (Y): CA 56.630 56.630 55.300 1.330 RESID 430 (Y): CB 42.942 42.942 41.874 1.068 RESID 430 (Y): H 9.500 9.500 8.980 0.520 RESID 431 (K): N 131.688 131.688 125.545 6.143 RESID 431 (K): HA 3.362 3.362 2.482 0.880 RESID 431 (K): C 172.929 172.929 174.716 -1.787 RESID 431 (K): CA 55.867 55.867 55.445 0.422 RESID 431 (K): CB 33.171 33.171 32.507 0.664 RESID 431 (K): H 8.410 8.410 7.832 0.578 RESID 432 (K): N 125.124 125.124 126.145 -1.021 RESID 432 (K): HA 3.872 3.872 4.033 -0.161 RESID 432 (K): C 180.107 180.107 176.286 3.821 RESID 432 (K): CA 52.508 52.508 56.502 -3.994 RESID 432 (K): CB 31.654 31.654 32.232 -0.578 RESID 433 (G): N 112.761 112.761 112.375 0.386 RESID 433 (G): C 174.180 174.180 174.372 -0.192 RESID 433 (G): CA 46.342 46.342 45.250 1.092 RESID 433 (G): H 7.585 7.585 8.533 -0.948 RESID 434 (F): N 121.529 121.529 118.134 3.395 RESID 434 (F): HA 4.691 4.691 4.737 -0.046 RESID 434 (F): C 175.899 175.899 175.546 0.353 RESID 434 (F): CA 57.157 57.157 59.028 -1.871 RESID 434 (F): CB 38.472 38.472 40.745 -2.273 RESID 434 (F): H 8.454 8.454 8.057 0.397 RESID 435 (N): N 117.583 117.583 115.077 2.506 RESID 435 (N): HA 4.399 4.399 4.619 -0.220 RESID 435 (N): C 176.259 176.259 173.943 2.316 RESID 435 (N): CA 56.521 56.521 54.137 2.384 RESID 435 (N): CB 39.366 39.366 38.626 0.740 RESID 435 (N): H 8.513 8.513 8.599 -0.086 RESID 436 (S): N 112.889 112.889 116.264 -3.375 RESID 436 (S): HA 4.798 4.798 4.906 -0.108 RESID 436 (S): C 171.151 171.151 171.763 -0.612 RESID 436 (S): CA 53.721 53.721 55.795 -2.074 RESID 436 (S): CB 63.834 63.834 64.243 -0.409 RESID 436 (S): H 8.315 8.315 8.438 -0.123 RESID 437 (P): HA 4.562 4.562 4.325 0.237 RESID 437 (P): C 175.812 175.812 175.344 0.468 RESID 437 (P): CA 62.617 62.617 62.233 0.384 RESID 437 (P): CB 32.774 32.774 32.508 0.266 RESID 438 (Y): N 122.060 122.060 118.636 3.424 RESID 438 (Y): HA 4.830 4.830 4.688 0.142 RESID 438 (Y): C 174.732 174.732 174.788 -0.056 RESID 438 (Y): CA 56.729 56.729 57.231 -0.502 RESID 438 (Y): CB 40.758 40.758 41.137 -0.379 RESID 438 (Y): H 9.072 9.072 8.670 0.402 RESID 439 (I): N 118.018 118.018 120.808 -2.790 RESID 439 (I): HA 4.988 4.988 4.648 0.340 RESID 439 (I): C 171.341 171.341 174.324 -2.983 RESID 439 (I): CA 58.573 58.573 59.490 -0.917 RESID 439 (I): CB 41.658 41.658 41.354 0.304 RESID 439 (I): H 9.164 9.164 8.646 0.518 RESID 440 (H): N 133.346 133.346 130.610 2.736 RESID 440 (H): HA 5.375 5.375 4.868 0.507 RESID 440 (H): C 174.947 174.947 173.398 1.549 RESID 440 (H): CA 53.801 53.801 54.208 -0.407 RESID 440 (H): CB 35.001 35.001 30.457 4.544 RESID 440 (H): H 8.843 8.843 8.522 0.321 RESID 441 (Y): N 121.863 121.863 122.760 -0.897 RESID 441 (Y): HA 6.057 6.057 5.583 0.474 RESID 441 (Y): C 173.567 173.567 173.238 0.329 RESID 441 (Y): CA 56.693 56.693 55.124 1.569 RESID 441 (Y): CB 42.796 42.796 41.773 1.023 RESID 441 (Y): H 8.231 8.231 7.794 0.437 RESID 442 (R): N 116.788 116.788 120.749 -3.961 RESID 442 (R): HA 4.631 4.631 4.716 -0.085 RESID 442 (R): CA 52.360 52.360 52.798 -0.438 RESID 442 (R): CB 32.314 32.314 33.536 -1.222 RESID 442 (R): H 8.456 8.456 8.989 -0.533 RESID 443 (P): HA 4.507 4.507 4.501 0.006 RESID 443 (P): C 176.258 176.258 175.940 0.318 RESID 443 (P): CA 62.244 62.244 61.974 0.270 RESID 443 (P): CB 32.197 32.197 32.343 -0.146 RESID 444 (A): N 125.666 125.666 125.820 -0.154 RESID 444 (A): HA 3.958 3.958 3.960 -0.002 RESID 444 (A): C 179.221 179.221 177.548 1.673 RESID 444 (A): CA 54.180 54.180 53.309 0.871 RESID 444 (A): CB 18.420 18.420 18.116 0.303 RESID 444 (A): H 8.230 8.230 8.266 -0.036 RESID 445 (G): N 112.217 112.217 109.854 2.363 RESID 445 (G): C 174.734 174.734 174.395 0.339 RESID 445 (G): CA 45.662 45.662 44.641 1.021 RESID 445 (G): H 8.591 8.591 7.856 0.735 RESID 446 (G): N 109.489 109.489 109.378 0.111 RESID 446 (G): C 173.379 173.379 172.869 0.510 RESID 446 (G): CA 44.117 44.117 44.267 -0.150 RESID 446 (G): H 8.380 8.380 8.417 -0.037 RESID 447 (S): N 117.275 117.275 114.612 2.663 RESID 447 (S): HA 4.637 4.637 4.617 0.020 RESID 447 (S): C 173.759 173.759 173.359 0.400 RESID 447 (S): CA 57.410 57.410 57.465 -0.055 RESID 447 (S): CB 65.022 65.022 65.377 -0.355 RESID 447 (S): H 8.585 8.585 8.211 0.374 RESID 448 (W): N 123.426 123.426 122.471 0.955 RESID 448 (W): HA 4.393 4.393 4.440 -0.047 RESID 448 (W): C 178.997 178.997 177.297 1.700 RESID 448 (W): CA 58.166 58.166 57.825 0.341 RESID 448 (W): CB 30.606 30.606 30.266 0.340 RESID 448 (W): H 8.346 8.346 8.496 -0.150 RESID 449 (T): N 111.168 111.168 114.889 -3.721 RESID 449 (T): HA 3.978 3.978 4.429 -0.451 RESID 449 (T): C 174.707 174.707 174.063 0.644 RESID 449 (T): CA 61.317 61.317 61.441 -0.124 RESID 449 (T): CB 70.526 70.526 69.682 0.844 RESID 449 (T): H 7.888 7.888 8.315 -0.427 RESID 450 (A): N 122.982 122.982 124.045 -1.063 RESID 450 (A): HA 4.399 4.399 4.309 0.090 RESID 450 (A): C 178.443 178.443 176.535 1.908 RESID 450 (A): CA 51.884 51.884 51.453 0.431 RESID 450 (A): CB 18.061 18.061 18.110 -0.049 RESID 450 (A): H 8.383 8.383 8.483 -0.100 RESID 451 (A): N 129.780 129.780 126.900 2.880 RESID 451 (A): HA 3.858 3.858 4.169 -0.311 RESID 451 (A): C 175.997 175.997 175.873 0.124 RESID 451 (A): CA 51.811 51.811 50.369 1.442 RESID 451 (A): CB 16.246 16.246 18.347 -2.101 RESID 451 (A): H 8.778 8.778 7.830 0.948 RESID 452 (P): HA 3.844 3.844 4.251 -0.407 RESID 452 (P): C 173.297 173.297 176.820 -3.523 RESID 452 (P): CA 63.732 63.732 62.454 1.278 RESID 452 (P): CB 33.646 33.646 32.557 1.089 RESID 453 (G): N 112.150 112.150 112.423 -0.273 RESID 453 (G): C 174.011 174.011 173.926 0.085 RESID 453 (G): CA 43.995 43.995 46.215 -2.220 RESID 453 (G): H 8.685 8.685 7.970 0.715 RESID 454 (V): N 123.276 123.276 122.537 0.739 RESID 454 (V): HA 4.346 4.346 4.389 -0.043 RESID 454 (V): C 174.782 174.782 175.241 -0.459 RESID 454 (V): CA 60.959 60.959 59.852 1.107 RESID 454 (V): CB 34.857 34.857 35.716 -0.859 RESID 454 (V): H 9.287 9.287 8.449 0.838 RESID 455 (K): N 128.135 128.135 129.752 -1.617 RESID 455 (K): HA 3.061 3.061 4.118 -1.057 RESID 455 (K): C 176.438 176.438 176.336 0.102 RESID 455 (K): CA 57.223 57.223 56.480 0.743 RESID 455 (K): CB 32.619 32.619 31.636 0.983 RESID 455 (K): H 8.443 8.443 8.563 -0.120 RESID 456 (M): N 124.850 124.850 127.027 -2.177 RESID 456 (M): HA 4.207 4.207 4.115 0.092 RESID 456 (M): C 175.590 175.590 176.285 -0.695 RESID 456 (M): CA 56.409 56.409 57.481 -1.072 RESID 456 (M): CB 34.978 34.978 32.107 2.871 RESID 456 (M): H 8.121 8.121 8.281 -0.160 RESID 457 (Q): N 121.555 121.555 122.566 -1.011 RESID 457 (Q): HA 4.393 4.393 4.077 0.316 RESID 457 (Q): C 175.737 175.737 175.706 0.031 RESID 457 (Q): CA 54.783 54.783 56.777 -1.994 RESID 457 (Q): CB 30.307 30.307 29.046 1.261 RESID 457 (Q): H 8.441 8.441 8.684 -0.243 RESID 458 (D): N 121.629 121.629 118.757 2.872 RESID 458 (D): HA 4.731 4.731 4.716 0.015 RESID 458 (D): C 176.733 176.733 175.086 1.647 RESID 458 (D): CA 56.257 56.257 54.064 2.193 RESID 458 (D): CB 40.358 40.358 40.934 -0.576 RESID 458 (D): H 8.720 8.720 8.420 0.300 RESID 459 (A): N 122.646 122.646 125.374 -2.728 RESID 459 (A): HA 4.292 4.292 4.652 -0.360 RESID 459 (A): C 175.201 175.201 177.845 -2.644 RESID 459 (A): CA 50.556 50.556 50.248 0.308 RESID 459 (A): CB 21.948 21.948 19.965 1.983 RESID 459 (A): H 8.423 8.423 8.857 -0.434 RESID 460 (E): N 120.190 120.190 126.327 -6.137 RESID 460 (E): HA 4.307 4.307 3.934 0.373 RESID 460 (E): C 174.722 174.722 177.751 -3.029 RESID 460 (E): CA 57.519 57.519 58.335 -0.816 RESID 460 (E): CB 27.336 27.336 29.141 -1.805 RESID 460 (E): H 10.341 10.341 8.896 1.445 RESID 461 (I): N 119.473 119.473 118.682 0.791 RESID 461 (I): HA 4.311 4.311 3.677 0.634 RESID 461 (I): C 174.959 174.959 176.363 -1.404 RESID 461 (I): CA 58.966 58.966 63.260 -4.294 RESID 461 (I): CB 39.745 39.745 37.055 2.690 RESID 461 (I): H 6.466 6.466 7.724 -1.258 RESID 462 (S): N 121.292 121.292 111.628 9.664 RESID 462 (S): HA 4.297 4.297 4.479 -0.182 RESID 462 (S): C 175.624 175.624 173.913 1.711 RESID 462 (S): CA 60.112 60.112 58.413 1.699 RESID 462 (S): CB 63.116 63.116 63.279 -0.163 RESID 462 (S): H 8.584 8.584 7.649 0.935 RESID 463 (G): N 111.896 111.896 107.729 4.167 RESID 463 (G): C 173.823 173.823 172.807 1.016 RESID 463 (G): CA 44.879 44.879 45.343 -0.464 RESID 463 (G): H 8.623 8.623 7.996 0.627 RESID 464 (Y): N 116.379 116.379 120.087 -3.708 RESID 464 (Y): HA 5.698 5.698 4.705 0.993 RESID 464 (Y): C 175.693 175.693 173.383 2.310 RESID 464 (Y): CA 56.612 56.612 57.090 -0.478 RESID 464 (Y): CB 41.924 41.924 42.571 -0.647 RESID 464 (Y): H 7.803 7.803 8.083 -0.280 RESID 465 (A): N 126.206 126.206 120.358 5.848 RESID 465 (A): HA 5.337 5.337 5.485 -0.148 RESID 465 (A): C 176.129 176.129 175.851 0.278 RESID 465 (A): CA 50.456 50.456 49.842 0.614 RESID 465 (A): CB 24.346 24.346 22.136 2.210 RESID 465 (A): H 9.910 9.910 9.257 0.653 RESID 466 (K): N 120.226 120.226 121.303 -1.077 RESID 466 (K): HA 5.672 5.672 5.250 0.422 RESID 466 (K): C 173.880 173.880 174.758 -0.878 RESID 466 (K): CA 55.406 55.406 55.327 0.079 RESID 466 (K): CB 37.160 37.160 36.521 0.639 RESID 466 (K): H 9.373 9.373 8.387 0.986 RESID 467 (I): N 120.505 120.505 121.166 -0.661 RESID 467 (I): HA 4.403 4.403 4.505 -0.102 RESID 467 (I): C 171.247 171.247 173.292 -2.045 RESID 467 (I): CA 60.382 60.382 60.422 -0.040 RESID 467 (I): CB 42.534 42.534 42.814 -0.280 RESID 467 (I): H 8.085 8.085 8.824 -0.739 RESID 468 (T): N 122.247 122.247 125.235 -2.988 RESID 468 (T): HA 5.301 5.301 5.246 0.055 RESID 468 (T): C 173.694 173.694 173.414 0.280 RESID 468 (T): CA 61.871 61.871 61.000 0.871 RESID 468 (T): CB 70.649 70.649 70.052 0.597 RESID 468 (T): H 7.954 7.954 8.178 -0.224 RESID 469 (V): N 126.076 126.076 125.051 1.025 RESID 469 (V): HA 4.111 4.111 4.037 0.074 RESID 469 (V): C 173.826 173.826 174.260 -0.434 RESID 469 (V): CA 60.199 60.199 59.441 0.758 RESID 469 (V): CB 35.049 35.049 34.117 0.932 RESID 469 (V): H 9.242 9.242 9.083 0.159 RESID 470 (D): N 126.346 126.346 126.516 -0.170 RESID 470 (D): HA 4.913 4.913 4.667 0.246 RESID 470 (D): C 177.013 177.013 176.169 0.844 RESID 470 (D): CA 53.014 53.014 54.258 -1.244 RESID 470 (D): CB 41.919 41.919 41.906 0.013 RESID 470 (D): H 8.476 8.476 8.612 -0.136 RESID 471 (I): N 118.935 118.935 117.012 1.923 RESID 471 (I): HA 4.538 4.538 4.617 -0.079 RESID 471 (I): C 176.991 176.991 176.070 0.921 RESID 471 (I): CA 59.992 59.992 59.652 0.340 RESID 471 (I): CB 38.002 38.002 38.826 -0.824 RESID 471 (I): H 8.728 8.728 8.639 0.089 RESID 472 (G): N 114.498 114.498 110.374 4.124 RESID 472 (G): C 174.971 174.971 173.616 1.355 RESID 472 (G): CA 47.668 47.668 47.153 0.515 RESID 472 (G): H 9.078 9.078 9.112 -0.034 RESID 473 (S): N 120.546 120.546 115.925 4.621 RESID 473 (S): HA 4.426 4.426 4.254 0.172 RESID 473 (S): C 174.975 174.975 172.638 2.337 RESID 473 (S): CA 58.417 58.417 58.719 -0.302 RESID 473 (S): CB 63.632 63.632 63.875 -0.243 RESID 473 (S): H 8.808 8.808 8.632 0.176 RESID 474 (A): N 125.402 125.402 124.159 1.243 RESID 474 (A): HA 4.366 4.366 4.736 -0.370 RESID 474 (A): C 176.116 176.116 175.901 0.215 RESID 474 (A): CA 52.372 52.372 51.002 1.370 RESID 474 (A): CB 20.315 20.315 20.804 -0.489 RESID 474 (A): H 7.738 7.738 8.004 -0.266 RESID 475 (S): N 110.149 110.149 116.605 -6.456 RESID 475 (S): HA 4.539 4.539 4.375 0.164 RESID 475 (S): C 173.662 173.662 173.924 -0.262 RESID 475 (S): CA 58.121 58.121 60.209 -2.088 RESID 475 (S): CB 65.000 65.000 63.779 1.221 RESID 475 (S): H 8.756 8.756 8.703 0.053 RESID 476 (Q): N 117.023 117.023 116.442 0.581 RESID 476 (Q): HA 5.058 5.058 4.854 0.204 RESID 476 (Q): C 173.042 173.042 173.385 -0.343 RESID 476 (Q): CA 54.224 54.224 55.123 -0.899 RESID 476 (Q): CB 33.609 33.609 33.972 -0.363 RESID 476 (Q): H 7.139 7.139 7.448 -0.309 RESID 477 (L): N 121.156 121.156 120.869 0.287 RESID 477 (L): HA 4.746 4.746 5.119 -0.373 RESID 477 (L): C 173.922 173.922 174.067 -0.145 RESID 477 (L): CA 53.508 53.508 54.080 -0.572 RESID 477 (L): CB 47.280 47.280 46.279 1.001 RESID 477 (L): H 9.149 9.149 9.182 -0.033 RESID 478 (E): N 126.375 126.375 125.312 1.063 RESID 478 (E): HA 5.356 5.356 5.490 -0.134 RESID 478 (E): C 175.481 175.481 174.932 0.549 RESID 478 (E): CA 54.597 54.597 54.897 -0.299 RESID 478 (E): CB 32.759 32.759 33.256 -0.497 RESID 478 (E): H 8.558 8.558 8.992 -0.434 RESID 479 (A): N 124.321 124.321 128.010 -3.689 RESID 479 (A): HA 5.792 5.792 5.915 -0.123 RESID 479 (A): C 174.955 174.955 175.371 -0.416 RESID 479 (A): CA 51.141 51.141 51.101 0.040 RESID 479 (A): CB 25.094 25.094 24.040 1.054 RESID 479 (A): H 9.614 9.614 9.404 0.210 RESID 480 (A): N 120.954 120.954 121.259 -0.305 RESID 480 (A): HA 4.794 4.794 5.364 -0.570 RESID 480 (A): C 174.782 174.782 174.828 -0.046 RESID 480 (A): CA 51.257 51.257 50.562 0.695 RESID 480 (A): CB 23.214 23.214 22.836 0.378 RESID 480 (A): H 9.346 9.346 9.340 0.006 RESID 481 (F): N 117.021 117.021 119.815 -2.794 RESID 481 (F): HA 5.884 5.884 4.831 1.053 RESID 481 (F): C 175.044 175.044 173.077 1.967 RESID 481 (F): CA 56.588 56.588 54.875 1.713 RESID 481 (F): CB 43.263 43.263 42.371 0.892 RESID 481 (F): H 8.351 8.351 8.759 -0.408 RESID 482 (N): N 116.362 116.362 120.372 -4.010 RESID 482 (N): HA 5.108 5.108 4.449 0.659 RESID 482 (N): C 172.088 172.088 174.166 -2.078 RESID 482 (N): CA 53.710 53.710 51.787 1.923 RESID 482 (N): CB 41.348 41.348 40.868 0.480 RESID 482 (N): H 9.077 9.077 8.331 0.746 RESID 483 (D): N 118.002 118.002 120.886 -2.884 RESID 483 (D): HA 4.184 4.184 4.155 0.029 RESID 483 (D): C 177.271 177.271 177.216 0.055 RESID 483 (D): CA 52.301 52.301 53.563 -1.262 RESID 483 (D): CB 40.887 40.887 39.706 1.181 RESID 483 (D): H 7.482 7.482 7.954 -0.472 RESID 484 (G): N 110.602 110.602 108.581 2.021 RESID 484 (G): C 173.156 173.156 174.480 -1.324 RESID 484 (G): CA 45.615 45.615 46.183 -0.568 RESID 484 (G): H 8.696 8.696 7.990 0.706 RESID 485 (N): N 120.867 120.867 118.240 2.627 RESID 485 (N): HA 4.704 4.704 4.611 0.093 RESID 485 (N): C 174.442 174.442 175.869 -1.427 RESID 485 (N): CA 52.311 52.311 54.138 -1.827 RESID 485 (N): CB 39.491 39.491 39.207 0.284 RESID 485 (N): H 8.371 8.371 8.439 -0.068 RESID 486 (N): N 113.518 113.518 111.486 2.032 RESID 486 (N): HA 4.178 4.178 4.680 -0.502 RESID 486 (N): C 173.845 173.845 173.308 0.537 RESID 486 (N): CA 54.486 54.486 53.793 0.693 RESID 486 (N): CB 38.267 38.267 39.457 -1.190 RESID 486 (N): H 8.700 8.700 8.079 0.621 RESID 487 (N): N 118.464 118.464 121.133 -2.669 RESID 487 (N): HA 5.058 5.058 4.865 0.193 RESID 487 (N): C 173.449 173.449 174.040 -0.591 RESID 487 (N): CA 53.268 53.268 53.717 -0.448 RESID 487 (N): CB 38.813 38.813 38.717 0.096 RESID 487 (N): H 7.975 7.975 8.359 -0.384 RESID 488 (W): N 120.817 120.817 123.401 -2.584 RESID 488 (W): HA 4.822 4.822 4.917 -0.095 RESID 488 (W): C 176.268 176.268 175.944 0.324 RESID 488 (W): CA 57.178 57.178 55.429 1.749 RESID 488 (W): CB 32.331 32.331 31.840 0.491 RESID 488 (W): H 8.771 8.771 8.297 0.474 RESID 489 (D): N 122.179 122.179 119.982 2.197 RESID 489 (D): HA 5.196 5.196 5.119 0.077 RESID 489 (D): C 175.441 175.441 174.719 0.722 RESID 489 (D): CA 53.345 53.345 54.101 -0.756 RESID 489 (D): CB 41.968 41.968 43.781 -1.813 RESID 489 (D): H 9.795 9.795 9.043 0.752 RESID 490 (S): N 117.314 117.314 117.366 -0.052 RESID 490 (S): HA 5.084 5.084 3.914 1.170 RESID 490 (S): C 175.277 175.277 173.982 1.295 RESID 490 (S): CA 56.099 56.099 55.858 0.241 RESID 490 (S): CB 66.550 66.550 66.141 0.409 RESID 490 (S): H 9.238 9.238 8.156 1.082 RESID 491 (N): N 122.911 122.911 118.780 4.131 RESID 491 (N): HA 4.367 4.367 4.461 -0.094 RESID 491 (N): C 176.857 176.857 175.535 1.322 RESID 491 (N): CA 53.192 53.192 55.654 -2.462 RESID 491 (N): CB 35.574 35.574 38.465 -2.891 RESID 491 (N): H 8.536 8.536 8.288 0.248 RESID 492 (N): N 116.146 116.146 111.237 4.909 RESID 492 (N): HA 4.385 4.385 4.690 -0.305 RESID 492 (N): C 176.335 176.335 173.935 2.400 RESID 492 (N): CA 54.488 54.488 54.003 0.485 RESID 492 (N): CB 37.331 37.331 38.877 -1.546 RESID 492 (N): H 9.086 9.086 8.082 1.004 RESID 493 (T): N 110.420 110.420 110.286 0.134 RESID 493 (T): HA 3.779 3.779 4.422 -0.643 RESID 493 (T): C 173.194 173.194 173.344 -0.150 RESID 493 (T): CA 65.027 65.027 63.210 1.817 RESID 493 (T): CB 69.730 69.730 68.407 1.323 RESID 493 (T): H 7.782 7.782 7.830 -0.048 RESID 494 (K): N 121.968 121.968 120.756 1.212 RESID 494 (K): HA 4.067 4.067 4.446 -0.379 RESID 494 (K): C 177.470 177.470 174.707 2.763 RESID 494 (K): CA 58.009 58.009 56.377 1.632 RESID 494 (K): CB 32.586 32.586 34.203 -1.617 RESID 494 (K): H 7.652 7.652 8.081 -0.429 RESID 495 (N): N 108.525 108.525 114.205 -5.680 RESID 495 (N): HA 3.930 3.930 4.550 -0.620 RESID 495 (N): C 172.085 172.085 173.177 -1.092 RESID 495 (N): CA 54.413 54.413 52.776 1.637 RESID 495 (N): CB 39.048 39.048 39.013 0.035 RESID 495 (N): H 8.197 8.197 7.841 0.356 RESID 496 (Y): N 118.076 118.076 118.158 -0.082 RESID 496 (Y): HA 4.793 4.793 4.664 0.129 RESID 496 (Y): C 175.074 175.074 175.078 -0.004 RESID 496 (Y): CA 57.671 57.671 57.709 -0.038 RESID 496 (Y): CB 41.785 41.785 40.378 1.407 RESID 496 (Y): H 9.133 9.133 8.537 0.596 RESID 497 (S): N 116.400 116.400 115.135 1.265 RESID 497 (S): HA 5.345 5.345 4.805 0.540 RESID 497 (S): C 173.130 173.130 172.918 0.212 RESID 497 (S): CA 57.191 57.191 56.249 0.942 RESID 497 (S): CB 64.293 64.293 64.277 0.016 RESID 497 (S): H 8.204 8.204 8.077 0.127 RESID 498 (F): N 123.023 123.023 124.899 -1.876 RESID 498 (F): HA 4.810 4.810 4.924 -0.114 RESID 498 (F): C 175.275 175.275 174.433 0.842 RESID 498 (F): CA 57.007 57.007 56.482 0.525 RESID 498 (F): CB 42.989 42.989 43.639 -0.650 RESID 498 (F): H 9.054 9.054 9.085 -0.031 RESID 499 (S): N 117.002 117.002 116.444 0.558 RESID 499 (S): HA 4.997 4.997 4.924 0.073 RESID 499 (S): C 173.356 173.356 175.212 -1.856 RESID 499 (S): CA 57.357 57.357 57.309 0.048 RESID 499 (S): CB 65.301 65.301 64.674 0.627 RESID 499 (S): H 8.804 8.804 8.599 0.205 RESID 500 (T): N 112.529 112.529 114.494 -1.965 RESID 500 (T): HA 3.820 3.820 3.859 -0.039 RESID 500 (T): C 174.378 174.378 175.070 -0.692 RESID 500 (T): CA 64.220 64.220 63.300 0.920 RESID 500 (T): CB 69.475 69.475 68.887 0.588 RESID 500 (T): H 7.559 7.559 8.083 -0.524 RESID 501 (G): N 112.234 112.234 114.044 -1.810 RESID 501 (G): C 174.342 174.342 172.263 2.079 RESID 501 (G): CA 43.795 43.795 44.630 -0.835 RESID 501 (G): H 8.409 8.409 8.548 -0.139 RESID 502 (T): N 120.411 120.411 118.089 2.322 RESID 502 (T): HA 5.487 5.487 5.088 0.399 RESID 502 (T): C 174.798 174.798 173.215 1.583 RESID 502 (T): CA 62.497 62.497 60.880 1.617 RESID 502 (T): CB 69.978 69.978 71.559 -1.581 RESID 502 (T): H 8.729 8.729 8.130 0.599 RESID 503 (S): N 123.023 123.023 120.536 2.487 RESID 503 (S): HA 5.409 5.409 5.136 0.273 RESID 503 (S): C 171.976 171.976 173.240 -1.264 RESID 503 (S): CA 58.675 58.675 56.860 1.815 RESID 503 (S): CB 67.607 67.607 66.228 1.379 RESID 503 (S): H 9.121 9.121 9.075 0.046 RESID 504 (T): N 118.388 118.388 118.662 -0.274 RESID 504 (T): HA 5.241 5.241 5.240 0.001 RESID 504 (T): C 172.930 172.930 172.872 0.058 RESID 504 (T): CA 62.672 62.672 61.793 0.879 RESID 504 (T): CB 70.641 70.641 71.344 -0.703 RESID 504 (T): H 9.445 9.445 8.740 0.705 RESID 505 (Y): N 129.195 129.195 128.615 0.580 RESID 505 (Y): HA 5.109 5.109 5.465 -0.356 RESID 505 (Y): C 173.063 173.063 173.819 -0.756 RESID 505 (Y): CA 57.280 57.280 56.078 1.202 RESID 505 (Y): CB 41.660 41.660 42.092 -0.432 RESID 505 (Y): H 9.858 9.858 9.739 0.119 RESID 506 (T): N 124.861 124.861 124.400 0.461 RESID 506 (T): HA 4.288 4.288 4.917 -0.629 RESID 506 (T): C 171.472 171.472 172.169 -0.697 RESID 506 (T): CA 58.917 58.917 58.815 0.102 RESID 506 (T): CB 70.055 70.055 70.471 -0.416 RESID 506 (T): H 7.906 7.906 8.985 -1.079 RESID 507 (P): HA 4.006 4.006 4.709 -0.703 RESID 507 (P): C 176.975 176.975 177.534 -0.559 RESID 507 (P): CA 62.998 62.998 62.343 0.655 RESID 507 (P): CB 32.374 32.374 32.478 -0.104 RESID 508 (G): N 108.823 108.823 112.776 -3.953 RESID 508 (G): C 173.757 173.757 174.801 -1.044 RESID 508 (G): CA 44.078 44.078 45.873 -1.795 RESID 508 (G): H 8.294 8.294 8.960 -0.666 RESID 509 (N): N 117.850 117.850 118.114 -0.264 RESID 509 (N): HA 4.723 4.723 4.637 0.086 RESID 509 (N): C 176.078 176.078 174.194 1.884 RESID 509 (N): CA 52.906 52.906 53.623 -0.717 RESID 509 (N): CB 39.922 39.922 37.663 2.259 RESID 509 (N): H 8.434 8.434 8.692 -0.258 RESID 510 (S): N 114.973 114.973 113.352 1.621 RESID 510 (S): HA 4.133 4.133 4.467 -0.334 RESID 510 (S): C 174.773 174.773 174.346 0.427 RESID 510 (S): CA 58.662 58.662 58.845 -0.183 RESID 510 (S): CB 62.209 62.209 63.593 -1.384 RESID 510 (S): H 8.819 8.819 8.682 0.137 RESID 511 (G): N 108.552 108.552 110.526 -1.974 RESID 511 (G): C 174.613 174.613 173.216 1.397 RESID 511 (G): CA 45.263 45.263 45.295 -0.032 RESID 511 (G): H 8.472 8.472 8.353 0.119 RESID 512 (N): N 119.035 119.035 117.941 1.094 RESID 512 (N): HA 4.770 4.770 5.017 -0.247 RESID 512 (N): C 174.627 174.627 175.562 -0.935 RESID 512 (N): CA 52.833 52.833 52.113 0.720 RESID 512 (N): CB 39.771 39.771 40.721 -0.951 RESID 512 (N): H 7.985 7.985 8.150 -0.165 RESID 513 (A): N 123.854 123.854 124.888 -1.034 RESID 513 (A): HA 4.604 4.604 4.772 -0.168 RESID 513 (A): C 178.511 178.511 176.439 2.072 RESID 513 (A): CA 52.699 52.699 52.194 0.505 RESID 513 (A): CB 20.408 20.408 19.929 0.479 RESID 513 (A): H 8.442 8.442 8.582 -0.140 RESID 514 (G): N 108.880 108.880 106.559 2.321 RESID 514 (G): C 173.104 173.104 173.780 -0.676 RESID 514 (G): CA 44.895 44.895 44.716 0.179 RESID 514 (G): H 8.353 8.353 8.480 -0.127 RESID 515 (T): N 110.444 110.444 119.529 -9.085 RESID 515 (T): HA 4.504 4.504 4.512 -0.008 RESID 515 (T): C 173.214 173.214 173.409 -0.195 RESID 515 (T): CA 60.947 60.947 61.193 -0.246 RESID 515 (T): CB 72.111 72.111 70.394 1.717 RESID 515 (T): H 7.839 7.839 8.561 -0.722 RESID 516 (I): N 126.770 126.770 124.144 2.626 RESID 516 (I): HA 4.971 4.971 5.118 -0.147 RESID 516 (I): C 176.061 176.061 175.807 0.254 RESID 516 (I): CA 61.045 61.045 59.314 1.731 RESID 516 (I): CB 40.742 40.742 40.904 -0.162 RESID 516 (I): H 8.733 8.733 8.343 0.390 RESID 517 (T): N 121.307 121.307 119.447 1.860 RESID 517 (T): HA 4.693 4.693 4.741 -0.048 RESID 517 (T): C 173.622 173.622 173.571 0.051 RESID 517 (T): CA 59.692 59.692 59.947 -0.255 RESID 517 (T): CB 71.290 71.290 70.787 0.503 RESID 517 (T): H 9.270 9.270 9.098 0.172 RESID 518 (S): N 118.544 118.544 119.414 -0.870 RESID 518 (S): HA 4.548 4.548 4.650 -0.102 RESID 518 (S): C 175.405 175.405 173.822 1.583 RESID 518 (S): CA 59.662 59.662 58.211 1.451 RESID 518 (S): CB 63.836 63.836 62.775 1.061 RESID 518 (S): H 8.667 8.667 8.650 0.017 RESID 519 (G): N 113.982 113.982 111.033 2.949 RESID 519 (G): C 171.714 171.714 172.639 -0.925 RESID 519 (G): CA 44.073 44.073 44.331 -0.258 RESID 519 (G): H 8.443 8.443 7.520 0.923 RESID 520 (A): N 120.741 120.741 125.551 -4.810 RESID 520 (A): HA 3.607 3.607 4.574 -0.967 RESID 520 (A): CA 49.463 49.463 50.937 -1.474 RESID 520 (A): CB 18.131 18.131 19.368 -1.237 RESID 520 (A): H 7.908 7.908 8.206 -0.298 RESID 521 (P): HA 4.042 4.042 4.348 -0.306 RESID 521 (P): C 175.467 175.467 176.269 -0.802 RESID 521 (P): CA 62.698 62.698 62.737 -0.039 RESID 521 (P): CB 31.864 31.864 32.231 -0.367 RESID 522 (A): N 122.930 122.930 125.832 -2.902 RESID 522 (A): HA 4.113 4.113 4.434 -0.321 RESID 522 (A): C 177.009 177.009 177.705 -0.696 RESID 522 (A): CA 51.956 51.956 51.591 0.365 RESID 522 (A): CB 19.689 19.689 18.167 1.522 RESID 522 (A): H 7.993 7.993 8.365 -0.372 N HA C CA CB H RESID 422 (T): -2.056 -0.219 0.165 0.288 0.074 -0.283 RESID 423 (G): -1.039 ----- 1.187 -0.321 ----- 0.646 RESID 424 (N): 0.544 -0.236 0.671 -0.620 -1.065 0.606 RESID 425 (K): -1.517 0.569 1.496 -0.964 -0.296 0.025 RESID 426 (V): -2.244 -0.461 -0.078 0.789 -0.322 -0.083 RESID 427 (T): 1.743 0.149 -0.027 0.230 -0.532 -0.186 RESID 428 (I): 0.142 0.002 1.282 -0.541 1.562 -0.565 RESID 429 (Y): ----- -0.299 -0.723 3.067 1.262 -0.169 RESID 430 (Y): 0.288 -0.658 -0.965 1.330 1.068 0.520 RESID 431 (K): 6.143 0.880 -1.787 0.422 0.664 0.578 RESID 432 (K): -1.021 -0.161 3.821 -3.994 -0.578 ----- RESID 433 (G): 0.386 ----- -0.192 1.092 ----- -0.948 RESID 434 (F): 3.395 -0.046 0.353 -1.871 -2.273 0.397 RESID 435 (N): 2.506 -0.220 2.316 2.384 0.740 -0.086 RESID 436 (S): -3.375 -0.108 -0.612 -2.074 -0.409 -0.123 RESID 437 (P): ----- 0.237 0.468 0.384 0.266 ----- RESID 438 (Y): 3.424 0.142 -0.056 -0.502 -0.379 0.402 RESID 439 (I): -2.790 0.340 -2.983 -0.917 0.304 0.518 RESID 440 (H): 2.736 0.507 1.549 -0.407 4.544 0.321 RESID 441 (Y): -0.897 0.474 0.329 1.569 1.023 0.437 RESID 442 (R): -3.961 -0.085 ----- -0.438 -1.222 -0.533 RESID 443 (P): ----- 0.006 0.318 0.270 -0.146 ----- RESID 444 (A): -0.154 -0.002 1.673 0.871 0.303 -0.036 RESID 445 (G): 2.363 ----- 0.339 1.021 ----- 0.735 RESID 446 (G): 0.111 ----- 0.510 -0.150 ----- -0.037 RESID 447 (S): 2.663 0.020 0.400 -0.055 -0.355 0.374 RESID 448 (W): 0.955 -0.047 1.700 0.341 0.340 -0.150 RESID 449 (T): -3.721 -0.451 0.644 -0.124 0.844 -0.427 RESID 450 (A): -1.063 0.090 1.908 0.431 -0.049 -0.100 RESID 451 (A): 2.880 -0.311 0.124 1.442 -2.101 0.948 RESID 452 (P): ----- -0.407 -3.523 1.278 1.089 ----- RESID 453 (G): -0.273 ----- 0.085 -2.220 ----- 0.715 RESID 454 (V): 0.739 -0.043 -0.459 1.107 -0.859 0.838 RESID 455 (K): -1.617 -1.057 0.102 0.743 0.983 -0.120 RESID 456 (M): -2.177 0.092 -0.695 -1.072 2.871 -0.160 RESID 457 (Q): -1.011 0.316 0.031 -1.994 1.261 -0.243 RESID 458 (D): 2.872 0.015 1.647 2.193 -0.576 0.300 RESID 459 (A): -2.728 -0.360 -2.644 0.308 1.983 -0.434 RESID 460 (E): -6.137 0.373 -3.029 -0.816 -1.805 1.445 RESID 461 (I): 0.791 0.634 -1.404 -4.294 2.690 -1.258 RESID 462 (S): 9.664 -0.182 1.711 1.699 -0.163 0.935 RESID 463 (G): 4.167 ----- 1.016 -0.464 ----- 0.627 RESID 464 (Y): -3.708 0.993 2.310 -0.478 -0.647 -0.280 RESID 465 (A): 5.848 -0.148 0.278 0.614 2.210 0.653 RESID 466 (K): -1.077 0.422 -0.878 0.079 0.639 0.986 RESID 467 (I): -0.661 -0.102 -2.045 -0.040 -0.280 -0.739 RESID 468 (T): -2.988 0.055 0.280 0.871 0.597 -0.224 RESID 469 (V): 1.025 0.074 -0.434 0.758 0.932 0.159 RESID 470 (D): -0.170 0.246 0.844 -1.244 0.013 -0.136 RESID 471 (I): 1.923 -0.079 0.921 0.340 -0.824 0.089 RESID 472 (G): 4.124 ----- 1.355 0.515 ----- -0.034 RESID 473 (S): 4.621 0.172 2.337 -0.302 -0.243 0.176 RESID 474 (A): 1.243 -0.370 0.215 1.370 -0.489 -0.266 RESID 475 (S): -6.456 0.164 -0.262 -2.088 1.221 0.053 RESID 476 (Q): 0.581 0.204 -0.343 -0.899 -0.363 -0.309 RESID 477 (L): 0.287 -0.373 -0.145 -0.572 1.001 -0.033 RESID 478 (E): 1.063 -0.134 0.549 -0.299 -0.497 -0.434 RESID 479 (A): -3.689 -0.123 -0.416 0.040 1.054 0.210 RESID 480 (A): -0.305 -0.570 -0.046 0.695 0.378 0.006 RESID 481 (F): -2.794 1.053 1.967 1.713 0.892 -0.408 RESID 482 (N): -4.010 0.659 -2.078 1.923 0.480 0.746 RESID 483 (D): -2.884 0.029 0.055 -1.262 1.181 -0.472 RESID 484 (G): 2.021 ----- -1.324 -0.568 ----- 0.706 RESID 485 (N): 2.627 0.093 -1.427 -1.827 0.284 -0.068 RESID 486 (N): 2.032 -0.502 0.537 0.693 -1.190 0.621 RESID 487 (N): -2.669 0.193 -0.591 -0.448 0.096 -0.384 RESID 488 (W): -2.584 -0.095 0.324 1.749 0.491 0.474 RESID 489 (D): 2.197 0.077 0.722 -0.756 -1.813 0.752 RESID 490 (S): -0.052 1.170 1.295 0.241 0.409 1.082 RESID 491 (N): 4.131 -0.094 1.322 -2.462 -2.891 0.248 RESID 492 (N): 4.909 -0.305 2.400 0.485 -1.546 1.004 RESID 493 (T): 0.134 -0.643 -0.150 1.817 1.323 -0.048 RESID 494 (K): 1.212 -0.379 2.763 1.632 -1.617 -0.429 RESID 495 (N): -5.680 -0.620 -1.092 1.637 0.035 0.356 RESID 496 (Y): -0.082 0.129 -0.004 -0.038 1.407 0.596 RESID 497 (S): 1.265 0.540 0.212 0.942 0.016 0.127 RESID 498 (F): -1.876 -0.114 0.842 0.525 -0.650 -0.031 RESID 499 (S): 0.558 0.073 -1.856 0.048 0.627 0.205 RESID 500 (T): -1.965 -0.039 -0.692 0.920 0.588 -0.524 RESID 501 (G): -1.810 ----- 2.079 -0.835 ----- -0.139 RESID 502 (T): 2.322 0.399 1.583 1.617 -1.581 0.599 RESID 503 (S): 2.487 0.273 -1.264 1.815 1.379 0.046 RESID 504 (T): -0.274 0.001 0.058 0.879 -0.703 0.705 RESID 505 (Y): 0.580 -0.356 -0.756 1.202 -0.432 0.119 RESID 506 (T): 0.461 -0.629 -0.697 0.102 -0.416 -1.079 RESID 507 (P): ----- -0.703 -0.559 0.655 -0.104 ----- RESID 508 (G): -3.953 ----- -1.044 -1.795 ----- -0.666 RESID 509 (N): -0.264 0.086 1.884 -0.717 2.259 -0.258 RESID 510 (S): 1.621 -0.334 0.427 -0.183 -1.384 0.137 RESID 511 (G): -1.974 ----- 1.397 -0.032 ----- 0.119 RESID 512 (N): 1.094 -0.247 -0.935 0.720 -0.951 -0.165 RESID 513 (A): -1.034 -0.168 2.072 0.505 0.479 -0.140 RESID 514 (G): 2.321 ----- -0.676 0.179 ----- -0.127 RESID 515 (T): -9.085 -0.008 -0.195 -0.246 1.717 -0.722 RESID 516 (I): 2.626 -0.147 0.254 1.731 -0.162 0.390 RESID 517 (T): 1.860 -0.048 0.051 -0.255 0.503 0.172 RESID 518 (S): -0.870 -0.102 1.583 1.451 1.061 0.017 RESID 519 (G): 2.949 ----- -0.925 -0.258 ----- 0.923 RESID 520 (A): -4.810 -0.967 ----- -1.474 -1.237 -0.298 RESID 521 (P): ----- -0.306 -0.802 -0.039 -0.367 ----- RESID 522 (A): -2.902 -0.321 -0.696 0.365 1.522 -0.372 DATA CS_STAT_INFO N RMS: 2.952 ppm Count: 95 Average Difference: -0.002 +/- 2.968 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 114 Average Difference: 0.026 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 1.327 ppm Count: 100 Average Difference: -0.187 +/- 1.320 ppm DATA CS_STAT_INFO CA RMS: 1.253 ppm Count: 102 Average Difference: -0.114 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 88 Average Difference: -0.172 +/- 1.209 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 95 Average Difference: -0.096 +/- 0.510 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 173.470 0.697 RESID 421 (G): CA 45.259 45.259 45.721 -0.462 RESID 422 (T): N 113.380 113.380 114.229 -0.849 RESID 422 (T): HA 4.348 4.348 4.371 -0.023 RESID 422 (T): C 174.773 174.773 174.746 0.027 RESID 422 (T): CA 61.357 61.357 61.606 -0.249 RESID 422 (T): CB 69.791 69.791 68.917 0.874 RESID 422 (T): H 8.099 8.099 8.438 -0.339 RESID 423 (G): N 113.124 113.124 110.005 3.119 RESID 423 (G): C 173.909 173.909 173.995 -0.086 RESID 423 (G): CA 45.058 45.058 45.026 0.031 RESID 423 (G): H 8.770 8.770 7.856 0.914 RESID 424 (N): N 121.226 121.226 118.930 2.296 RESID 424 (N): HA 4.574 4.574 4.718 -0.144 RESID 424 (N): C 174.450 174.450 173.923 0.527 RESID 424 (N): CA 53.237 53.237 52.365 0.872 RESID 424 (N): CB 38.520 38.520 41.484 -2.964 RESID 424 (N): H 8.988 8.988 8.366 0.622 RESID 425 (K): N 119.587 119.587 120.809 -1.222 RESID 425 (K): HA 5.129 5.129 4.530 0.599 RESID 425 (K): C 176.281 176.281 174.612 1.669 RESID 425 (K): CA 54.394 54.394 55.146 -0.752 RESID 425 (K): CB 35.448 35.448 35.602 -0.154 RESID 425 (K): H 8.354 8.354 8.385 -0.031 RESID 426 (V): N 124.203 124.203 126.169 -1.966 RESID 426 (V): HA 4.462 4.462 4.965 -0.503 RESID 426 (V): C 174.564 174.564 174.636 -0.072 RESID 426 (V): CA 61.369 61.369 61.062 0.307 RESID 426 (V): CB 34.432 34.432 35.292 -0.860 RESID 426 (V): H 8.774 8.774 8.953 -0.179 RESID 427 (T): N 125.363 125.363 123.790 1.573 RESID 427 (T): HA 5.326 5.326 5.260 0.066 RESID 427 (T): C 173.108 173.108 172.982 0.126 RESID 427 (T): CA 61.752 61.752 61.677 0.075 RESID 427 (T): CB 69.860 69.860 70.440 -0.580 RESID 427 (T): H 8.851 8.851 9.079 -0.228 RESID 428 (I): N 127.015 127.015 127.095 -0.080 RESID 428 (I): HA 4.656 4.656 4.778 -0.122 RESID 428 (I): C 175.404 175.404 174.286 1.118 RESID 428 (I): CA 59.880 59.880 60.213 -0.333 RESID 428 (I): CB 43.191 43.191 41.570 1.621 RESID 428 (I): H 8.628 8.628 9.236 -0.608 RESID 429 (Y): HA 5.169 5.169 5.381 -0.212 RESID 429 (Y): C 174.161 174.161 174.874 -0.713 RESID 429 (Y): CA 57.251 57.251 54.352 2.899 RESID 429 (Y): CB 40.383 40.383 39.312 1.071 RESID 429 (Y): H 9.069 9.069 9.192 -0.123 RESID 430 (Y): N 125.905 125.905 125.957 -0.052 RESID 430 (Y): HA 4.990 4.990 5.685 -0.695 RESID 430 (Y): C 173.359 173.359 174.183 -0.824 RESID 430 (Y): CA 56.630 56.630 54.550 2.080 RESID 430 (Y): CB 42.942 42.942 42.157 0.785 RESID 430 (Y): H 9.500 9.500 8.991 0.509 RESID 431 (K): N 131.688 131.688 126.174 5.514 RESID 431 (K): HA 3.362 3.362 2.538 0.824 RESID 431 (K): C 172.929 172.929 174.527 -1.598 RESID 431 (K): CA 55.867 55.867 55.344 0.523 RESID 431 (K): CB 33.171 33.171 32.318 0.853 RESID 431 (K): H 8.410 8.410 7.938 0.472 RESID 432 (K): N 125.124 125.124 125.320 -0.196 RESID 432 (K): HA 3.872 3.872 3.823 0.049 RESID 432 (K): C 180.107 180.107 176.132 3.975 RESID 432 (K): CA 52.508 52.508 56.611 -4.103 RESID 432 (K): CB 31.654 31.654 32.377 -0.723 RESID 433 (G): N 112.761 112.761 112.527 0.234 RESID 433 (G): C 174.180 174.180 174.350 -0.170 RESID 433 (G): CA 46.342 46.342 45.272 1.070 RESID 433 (G): H 7.585 7.585 8.657 -1.072 RESID 434 (F): N 121.529 121.529 119.166 2.363 RESID 434 (F): HA 4.691 4.691 4.570 0.121 RESID 434 (F): C 175.899 175.899 174.443 1.456 RESID 434 (F): CA 57.157 57.157 59.331 -2.174 RESID 434 (F): CB 38.472 38.472 40.137 -1.665 RESID 434 (F): H 8.454 8.454 7.871 0.583 RESID 435 (N): N 117.583 117.583 112.813 4.770 RESID 435 (N): HA 4.399 4.399 4.659 -0.260 RESID 435 (N): C 176.259 176.259 174.221 2.038 RESID 435 (N): CA 56.521 56.521 53.517 3.004 RESID 435 (N): CB 39.366 39.366 38.782 0.584 RESID 435 (N): H 8.513 8.513 8.198 0.315 RESID 436 (S): N 112.889 112.889 116.340 -3.451 RESID 436 (S): HA 4.798 4.798 4.792 0.006 RESID 436 (S): C 171.151 171.151 171.752 -0.601 RESID 436 (S): CA 53.721 53.721 57.303 -3.582 RESID 436 (S): CB 63.834 63.834 64.010 -0.175 RESID 436 (S): H 8.315 8.315 8.181 0.134 RESID 437 (P): HA 4.562 4.562 4.551 0.011 RESID 437 (P): C 175.812 175.812 175.354 0.458 RESID 437 (P): CA 62.617 62.617 62.817 -0.200 RESID 437 (P): CB 32.774 32.774 32.696 0.078 RESID 438 (Y): N 122.060 122.060 118.906 3.154 RESID 438 (Y): HA 4.830 4.830 5.188 -0.358 RESID 438 (Y): C 174.732 174.732 175.326 -0.594 RESID 438 (Y): CA 56.729 56.729 57.135 -0.406 RESID 438 (Y): CB 40.758 40.758 41.228 -0.470 RESID 438 (Y): H 9.072 9.072 8.662 0.410 RESID 439 (I): N 118.018 118.018 120.470 -2.452 RESID 439 (I): HA 4.988 4.988 4.686 0.302 RESID 439 (I): C 171.341 171.341 174.121 -2.780 RESID 439 (I): CA 58.573 58.573 59.424 -0.851 RESID 439 (I): CB 41.658 41.658 41.704 -0.046 RESID 439 (I): H 9.164 9.164 9.145 0.019 RESID 440 (H): N 133.346 133.346 130.179 3.167 RESID 440 (H): HA 5.375 5.375 4.814 0.561 RESID 440 (H): C 174.947 174.947 173.239 1.708 RESID 440 (H): CA 53.801 53.801 54.169 -0.368 RESID 440 (H): CB 35.001 35.001 30.886 4.115 RESID 440 (H): H 8.843 8.843 8.529 0.314 RESID 441 (Y): N 121.863 121.863 122.540 -0.677 RESID 441 (Y): HA 6.057 6.057 5.633 0.424 RESID 441 (Y): C 173.567 173.567 173.236 0.331 RESID 441 (Y): CA 56.693 56.693 55.053 1.640 RESID 441 (Y): CB 42.796 42.796 41.743 1.053 RESID 441 (Y): H 8.231 8.231 7.564 0.667 RESID 442 (R): N 116.788 116.788 120.541 -3.753 RESID 442 (R): HA 4.631 4.631 4.683 -0.052 RESID 442 (R): CA 52.360 52.360 52.761 -0.402 RESID 442 (R): CB 32.314 32.314 33.490 -1.176 RESID 442 (R): H 8.456 8.456 9.049 -0.593 RESID 443 (P): HA 4.507 4.507 4.480 0.027 RESID 443 (P): C 176.258 176.258 175.987 0.271 RESID 443 (P): CA 62.244 62.244 61.950 0.294 RESID 443 (P): CB 32.197 32.197 32.327 -0.130 RESID 444 (A): N 125.666 125.666 126.039 -0.373 RESID 444 (A): HA 3.958 3.958 3.966 -0.008 RESID 444 (A): C 179.221 179.221 177.534 1.687 RESID 444 (A): CA 54.180 54.180 53.290 0.890 RESID 444 (A): CB 18.420 18.420 17.942 0.478 RESID 444 (A): H 8.230 8.230 8.270 -0.040 RESID 445 (G): N 112.217 112.217 110.306 1.911 RESID 445 (G): C 174.734 174.734 174.410 0.324 RESID 445 (G): CA 45.662 45.662 44.633 1.030 RESID 445 (G): H 8.591 8.591 7.929 0.662 RESID 446 (G): N 109.489 109.489 109.477 0.012 RESID 446 (G): C 173.379 173.379 172.843 0.536 RESID 446 (G): CA 44.117 44.117 44.321 -0.203 RESID 446 (G): H 8.380 8.380 8.455 -0.075 RESID 447 (S): N 117.275 117.275 114.593 2.682 RESID 447 (S): HA 4.637 4.637 4.578 0.059 RESID 447 (S): C 173.759 173.759 173.309 0.450 RESID 447 (S): CA 57.410 57.410 57.262 0.148 RESID 447 (S): CB 65.022 65.022 65.323 -0.301 RESID 447 (S): H 8.585 8.585 8.221 0.364 RESID 448 (W): N 123.426 123.426 122.445 0.981 RESID 448 (W): HA 4.393 4.393 4.361 0.032 RESID 448 (W): C 178.997 178.997 177.321 1.676 RESID 448 (W): CA 58.166 58.166 57.922 0.244 RESID 448 (W): CB 30.606 30.606 30.364 0.242 RESID 448 (W): H 8.346 8.346 8.465 -0.119 RESID 449 (T): N 111.168 111.168 115.750 -4.582 RESID 449 (T): HA 3.978 3.978 4.458 -0.480 RESID 449 (T): C 174.707 174.707 174.113 0.594 RESID 449 (T): CA 61.317 61.317 61.175 0.142 RESID 449 (T): CB 70.526 70.526 69.407 1.119 RESID 449 (T): H 7.888 7.888 8.300 -0.412 RESID 450 (A): N 122.982 122.982 124.055 -1.073 RESID 450 (A): HA 4.399 4.399 4.271 0.128 RESID 450 (A): C 178.443 178.443 176.479 1.964 RESID 450 (A): CA 51.884 51.884 51.546 0.338 RESID 450 (A): CB 18.061 18.061 18.302 -0.241 RESID 450 (A): H 8.383 8.383 8.412 -0.029 RESID 451 (A): N 129.780 129.780 127.077 2.703 RESID 451 (A): HA 3.858 3.858 4.274 -0.416 RESID 451 (A): C 175.997 175.997 175.987 0.010 RESID 451 (A): CA 51.811 51.811 50.185 1.626 RESID 451 (A): CB 16.246 16.246 18.453 -2.207 RESID 451 (A): H 8.778 8.778 7.989 0.789 RESID 452 (P): HA 3.844 3.844 4.325 -0.481 RESID 452 (P): C 173.297 173.297 177.058 -3.761 RESID 452 (P): CA 63.732 63.732 62.419 1.313 RESID 452 (P): CB 33.646 33.646 32.702 0.944 RESID 453 (G): N 112.150 112.150 113.242 -1.092 RESID 453 (G): C 174.011 174.011 174.070 -0.059 RESID 453 (G): CA 43.995 43.995 46.600 -2.605 RESID 453 (G): H 8.685 8.685 8.056 0.629 RESID 454 (V): N 123.276 123.276 119.034 4.242 RESID 454 (V): HA 4.346 4.346 4.448 -0.102 RESID 454 (V): C 174.782 174.782 174.536 0.246 RESID 454 (V): CA 60.959 60.959 60.686 0.273 RESID 454 (V): CB 34.857 34.857 36.403 -1.546 RESID 454 (V): H 9.287 9.287 8.033 1.254 RESID 455 (K): N 128.135 128.135 126.768 1.367 RESID 455 (K): HA 3.061 3.061 4.168 -1.107 RESID 455 (K): C 176.438 176.438 176.198 0.240 RESID 455 (K): CA 57.223 57.223 55.941 1.282 RESID 455 (K): CB 32.619 32.619 32.002 0.618 RESID 455 (K): H 8.443 8.443 8.414 0.029 RESID 456 (M): N 124.850 124.850 127.140 -2.290 RESID 456 (M): HA 4.207 4.207 4.092 0.115 RESID 456 (M): C 175.590 175.590 176.288 -0.698 RESID 456 (M): CA 56.409 56.409 57.618 -1.209 RESID 456 (M): CB 34.978 34.978 31.805 3.173 RESID 456 (M): H 8.121 8.121 8.472 -0.351 RESID 457 (Q): N 121.555 121.555 122.562 -1.007 RESID 457 (Q): HA 4.393 4.393 4.085 0.308 RESID 457 (Q): C 175.737 175.737 175.996 -0.259 RESID 457 (Q): CA 54.783 54.783 56.086 -1.303 RESID 457 (Q): CB 30.307 30.307 28.867 1.440 RESID 457 (Q): H 8.441 8.441 8.655 -0.214 RESID 458 (D): N 121.629 121.629 118.890 2.739 RESID 458 (D): HA 4.731 4.731 4.641 0.090 RESID 458 (D): C 176.733 176.733 175.207 1.526 RESID 458 (D): CA 56.257 56.257 54.478 1.779 RESID 458 (D): CB 40.358 40.358 41.023 -0.665 RESID 458 (D): H 8.720 8.720 8.421 0.299 RESID 459 (A): N 122.646 122.646 125.439 -2.793 RESID 459 (A): HA 4.292 4.292 4.635 -0.343 RESID 459 (A): C 175.201 175.201 177.712 -2.511 RESID 459 (A): CA 50.556 50.556 50.285 0.271 RESID 459 (A): CB 21.948 21.948 20.049 1.899 RESID 459 (A): H 8.423 8.423 8.851 -0.428 RESID 460 (E): N 120.190 120.190 127.227 -7.037 RESID 460 (E): HA 4.307 4.307 3.956 0.351 RESID 460 (E): C 174.722 174.722 178.194 -3.472 RESID 460 (E): CA 57.519 57.519 58.218 -0.699 RESID 460 (E): CB 27.336 27.336 29.262 -1.926 RESID 460 (E): H 10.341 10.341 8.896 1.445 RESID 461 (I): N 119.473 119.473 118.866 0.607 RESID 461 (I): HA 4.311 4.311 3.529 0.782 RESID 461 (I): C 174.959 174.959 175.948 -0.989 RESID 461 (I): CA 58.966 58.966 64.172 -5.206 RESID 461 (I): CB 39.745 39.745 38.028 1.717 RESID 461 (I): H 6.466 6.466 7.770 -1.304 RESID 462 (S): N 121.292 121.292 111.302 9.990 RESID 462 (S): HA 4.297 4.297 4.513 -0.216 RESID 462 (S): C 175.624 175.624 173.767 1.857 RESID 462 (S): CA 60.112 60.112 58.422 1.690 RESID 462 (S): CB 63.116 63.116 62.932 0.184 RESID 462 (S): H 8.584 8.584 7.576 1.008 RESID 463 (G): N 111.896 111.896 107.663 4.233 RESID 463 (G): C 173.823 173.823 173.630 0.193 RESID 463 (G): CA 44.879 44.879 45.595 -0.716 RESID 463 (G): H 8.623 8.623 8.227 0.396 RESID 464 (Y): N 116.379 116.379 119.767 -3.388 RESID 464 (Y): HA 5.698 5.698 4.649 1.049 RESID 464 (Y): C 175.693 175.693 173.277 2.416 RESID 464 (Y): CA 56.612 56.612 56.928 -0.316 RESID 464 (Y): CB 41.924 41.924 42.557 -0.633 RESID 464 (Y): H 7.803 7.803 8.081 -0.278 RESID 465 (A): N 126.206 126.206 120.291 5.915 RESID 465 (A): HA 5.337 5.337 5.403 -0.066 RESID 465 (A): C 176.129 176.129 175.810 0.319 RESID 465 (A): CA 50.456 50.456 49.758 0.698 RESID 465 (A): CB 24.346 24.346 21.987 2.359 RESID 465 (A): H 9.910 9.910 9.155 0.755 RESID 466 (K): N 120.226 120.226 121.024 -0.798 RESID 466 (K): HA 5.672 5.672 5.069 0.603 RESID 466 (K): C 173.880 173.880 174.735 -0.855 RESID 466 (K): CA 55.406 55.406 55.288 0.118 RESID 466 (K): CB 37.160 37.160 36.302 0.858 RESID 466 (K): H 9.373 9.373 8.337 1.036 RESID 467 (I): N 120.505 120.505 120.986 -0.481 RESID 467 (I): HA 4.403 4.403 4.512 -0.109 RESID 467 (I): C 171.247 171.247 173.164 -1.917 RESID 467 (I): CA 60.382 60.382 60.457 -0.075 RESID 467 (I): CB 42.534 42.534 42.840 -0.306 RESID 467 (I): H 8.085 8.085 8.758 -0.673 RESID 468 (T): N 122.247 122.247 125.028 -2.781 RESID 468 (T): HA 5.301 5.301 5.284 0.017 RESID 468 (T): C 173.694 173.694 173.738 -0.044 RESID 468 (T): CA 61.871 61.871 60.842 1.030 RESID 468 (T): CB 70.649 70.649 69.720 0.929 RESID 468 (T): H 7.954 7.954 8.222 -0.268 RESID 469 (V): N 126.076 126.076 124.376 1.700 RESID 469 (V): HA 4.111 4.111 4.095 0.016 RESID 469 (V): C 173.826 173.826 173.727 0.099 RESID 469 (V): CA 60.199 60.199 60.260 -0.061 RESID 469 (V): CB 35.049 35.049 35.196 -0.147 RESID 469 (V): H 9.242 9.242 9.019 0.223 RESID 470 (D): N 126.346 126.346 124.454 1.892 RESID 470 (D): HA 4.913 4.913 4.761 0.152 RESID 470 (D): C 177.013 177.013 176.257 0.756 RESID 470 (D): CA 53.014 53.014 53.718 -0.704 RESID 470 (D): CB 41.919 41.919 42.084 -0.165 RESID 470 (D): H 8.476 8.476 8.488 -0.012 RESID 471 (I): N 118.935 118.935 116.792 2.143 RESID 471 (I): HA 4.538 4.538 4.545 -0.007 RESID 471 (I): C 176.991 176.991 176.748 0.243 RESID 471 (I): CA 59.992 59.992 60.881 -0.889 RESID 471 (I): CB 38.002 38.002 40.145 -2.143 RESID 471 (I): H 8.728 8.728 8.231 0.497 RESID 472 (G): N 114.498 114.498 110.703 3.795 RESID 472 (G): C 174.971 174.971 175.163 -0.192 RESID 472 (G): CA 47.668 47.668 46.728 0.940 RESID 472 (G): H 9.078 9.078 8.035 1.043 RESID 473 (S): N 120.546 120.546 121.337 -0.791 RESID 473 (S): HA 4.426 4.426 4.475 -0.049 RESID 473 (S): C 174.975 174.975 174.277 0.698 RESID 473 (S): CA 58.417 58.417 57.055 1.362 RESID 473 (S): CB 63.632 63.632 63.698 -0.066 RESID 473 (S): H 8.808 8.808 8.307 0.501 RESID 474 (A): N 125.402 125.402 124.580 0.822 RESID 474 (A): HA 4.366 4.366 4.203 0.163 RESID 474 (A): C 176.116 176.116 177.633 -1.517 RESID 474 (A): CA 52.372 52.372 52.851 -0.479 RESID 474 (A): CB 20.315 20.315 19.430 0.885 RESID 474 (A): H 7.738 7.738 7.317 0.421 RESID 475 (S): N 110.149 110.149 117.766 -7.617 RESID 475 (S): HA 4.539 4.539 4.247 0.292 RESID 475 (S): C 173.662 173.662 174.034 -0.372 RESID 475 (S): CA 58.121 58.121 60.030 -1.909 RESID 475 (S): CB 65.000 65.000 63.505 1.495 RESID 475 (S): H 8.756 8.756 8.730 0.026 RESID 476 (Q): N 117.023 117.023 116.603 0.420 RESID 476 (Q): HA 5.058 5.058 4.851 0.207 RESID 476 (Q): C 173.042 173.042 173.325 -0.283 RESID 476 (Q): CA 54.224 54.224 55.123 -0.899 RESID 476 (Q): CB 33.609 33.609 33.634 -0.025 RESID 476 (Q): H 7.139 7.139 7.426 -0.287 RESID 477 (L): N 121.156 121.156 121.136 0.020 RESID 477 (L): HA 4.746 4.746 5.027 -0.281 RESID 477 (L): C 173.922 173.922 174.180 -0.258 RESID 477 (L): CA 53.508 53.508 54.418 -0.910 RESID 477 (L): CB 47.280 47.280 46.407 0.873 RESID 477 (L): H 9.149 9.149 9.223 -0.074 RESID 478 (E): N 126.375 126.375 126.095 0.280 RESID 478 (E): HA 5.356 5.356 5.518 -0.162 RESID 478 (E): C 175.481 175.481 175.115 0.366 RESID 478 (E): CA 54.597 54.597 55.150 -0.553 RESID 478 (E): CB 32.759 32.759 32.963 -0.204 RESID 478 (E): H 8.558 8.558 9.037 -0.479 RESID 479 (A): N 124.321 124.321 127.886 -3.565 RESID 479 (A): HA 5.792 5.792 5.926 -0.134 RESID 479 (A): C 174.955 174.955 175.220 -0.265 RESID 479 (A): CA 51.141 51.141 51.147 -0.006 RESID 479 (A): CB 25.094 25.094 23.977 1.117 RESID 479 (A): H 9.614 9.614 9.455 0.159 RESID 480 (A): N 120.954 120.954 121.141 -0.187 RESID 480 (A): HA 4.794 4.794 5.212 -0.418 RESID 480 (A): C 174.782 174.782 174.747 0.035 RESID 480 (A): CA 51.257 51.257 50.485 0.772 RESID 480 (A): CB 23.214 23.214 22.836 0.378 RESID 480 (A): H 9.346 9.346 9.254 0.092 RESID 481 (F): N 117.021 117.021 119.583 -2.562 RESID 481 (F): HA 5.884 5.884 4.940 0.944 RESID 481 (F): C 175.044 175.044 173.146 1.898 RESID 481 (F): CA 56.588 56.588 55.058 1.530 RESID 481 (F): CB 43.263 43.263 42.796 0.467 RESID 481 (F): H 8.351 8.351 8.776 -0.425 RESID 482 (N): N 116.362 116.362 119.890 -3.528 RESID 482 (N): HA 5.108 5.108 4.499 0.609 RESID 482 (N): C 172.088 172.088 173.623 -1.535 RESID 482 (N): CA 53.710 53.710 51.996 1.714 RESID 482 (N): CB 41.348 41.348 41.249 0.099 RESID 482 (N): H 9.077 9.077 8.543 0.534 RESID 483 (D): N 118.002 118.002 120.451 -2.449 RESID 483 (D): HA 4.184 4.184 4.395 -0.211 RESID 483 (D): C 177.271 177.271 177.081 0.190 RESID 483 (D): CA 52.301 52.301 51.802 0.499 RESID 483 (D): CB 40.887 40.887 38.328 2.559 RESID 483 (D): H 7.482 7.482 8.060 -0.578 RESID 484 (G): N 110.602 110.602 107.919 2.683 RESID 484 (G): C 173.156 173.156 174.409 -1.253 RESID 484 (G): CA 45.615 45.615 46.001 -0.386 RESID 484 (G): H 8.696 8.696 8.498 0.198 RESID 485 (N): N 120.867 120.867 116.705 4.162 RESID 485 (N): HA 4.704 4.704 4.802 -0.098 RESID 485 (N): C 174.442 174.442 175.553 -1.111 RESID 485 (N): CA 52.311 52.311 53.409 -1.098 RESID 485 (N): CB 39.491 39.491 41.073 -1.582 RESID 485 (N): H 8.371 8.371 8.006 0.365 RESID 486 (N): N 113.518 113.518 114.205 -0.687 RESID 486 (N): HA 4.178 4.178 4.715 -0.537 RESID 486 (N): C 173.845 173.845 173.728 0.117 RESID 486 (N): CA 54.486 54.486 53.978 0.508 RESID 486 (N): CB 38.267 38.267 40.523 -2.256 RESID 486 (N): H 8.700 8.700 8.763 -0.063 RESID 487 (N): N 118.464 118.464 121.496 -3.032 RESID 487 (N): HA 5.058 5.058 4.797 0.261 RESID 487 (N): C 173.449 173.449 174.198 -0.749 RESID 487 (N): CA 53.268 53.268 54.103 -0.835 RESID 487 (N): CB 38.813 38.813 38.441 0.372 RESID 487 (N): H 7.975 7.975 8.387 -0.412 RESID 488 (W): N 120.817 120.817 123.428 -2.611 RESID 488 (W): HA 4.822 4.822 4.966 -0.144 RESID 488 (W): C 176.268 176.268 176.026 0.242 RESID 488 (W): CA 57.178 57.178 55.324 1.854 RESID 488 (W): CB 32.331 32.331 31.884 0.447 RESID 488 (W): H 8.771 8.771 8.222 0.549 RESID 489 (D): N 122.179 122.179 120.031 2.148 RESID 489 (D): HA 5.196 5.196 5.266 -0.070 RESID 489 (D): C 175.441 175.441 174.523 0.918 RESID 489 (D): CA 53.345 53.345 53.855 -0.510 RESID 489 (D): CB 41.968 41.968 43.259 -1.291 RESID 489 (D): H 9.795 9.795 9.065 0.730 RESID 490 (S): N 117.314 117.314 119.082 -1.768 RESID 490 (S): HA 5.084 5.084 4.847 0.237 RESID 490 (S): C 175.277 175.277 174.217 1.060 RESID 490 (S): CA 56.099 56.099 55.728 0.371 RESID 490 (S): CB 66.550 66.550 66.766 -0.216 RESID 490 (S): H 9.238 9.238 7.999 1.239 RESID 491 (N): N 122.911 122.911 118.607 4.304 RESID 491 (N): HA 4.367 4.367 3.724 0.643 RESID 491 (N): C 176.857 176.857 175.491 1.366 RESID 491 (N): CA 53.192 53.192 55.340 -2.148 RESID 491 (N): CB 35.574 35.574 38.221 -2.647 RESID 491 (N): H 8.536 8.536 8.328 0.208 RESID 492 (N): N 116.146 116.146 111.198 4.948 RESID 492 (N): HA 4.385 4.385 4.654 -0.269 RESID 492 (N): C 176.335 176.335 174.010 2.325 RESID 492 (N): CA 54.488 54.488 53.979 0.509 RESID 492 (N): CB 37.331 37.331 38.631 -1.300 RESID 492 (N): H 9.086 9.086 8.093 0.993 RESID 493 (T): N 110.420 110.420 110.440 -0.020 RESID 493 (T): HA 3.779 3.779 4.385 -0.606 RESID 493 (T): C 173.194 173.194 172.921 0.273 RESID 493 (T): CA 65.027 65.027 63.085 1.942 RESID 493 (T): CB 69.730 69.730 68.137 1.593 RESID 493 (T): H 7.782 7.782 8.008 -0.226 RESID 494 (K): N 121.968 121.968 119.893 2.075 RESID 494 (K): HA 4.067 4.067 4.393 -0.326 RESID 494 (K): C 177.470 177.470 175.110 2.360 RESID 494 (K): CA 58.009 58.009 56.324 1.685 RESID 494 (K): CB 32.586 32.586 34.503 -1.917 RESID 494 (K): H 7.652 7.652 8.030 -0.378 RESID 495 (N): N 108.525 108.525 114.297 -5.772 RESID 495 (N): HA 3.930 3.930 4.676 -0.746 RESID 495 (N): C 172.085 172.085 173.284 -1.199 RESID 495 (N): CA 54.413 54.413 52.778 1.635 RESID 495 (N): CB 39.048 39.048 38.388 0.660 RESID 495 (N): H 8.197 8.197 7.802 0.395 RESID 496 (Y): N 118.076 118.076 117.825 0.251 RESID 496 (Y): HA 4.793 4.793 4.492 0.301 RESID 496 (Y): C 175.074 175.074 174.884 0.190 RESID 496 (Y): CA 57.671 57.671 57.486 0.185 RESID 496 (Y): CB 41.785 41.785 40.566 1.219 RESID 496 (Y): H 9.133 9.133 8.834 0.299 RESID 497 (S): N 116.400 116.400 115.180 1.220 RESID 497 (S): HA 5.345 5.345 4.924 0.421 RESID 497 (S): C 173.130 173.130 172.904 0.226 RESID 497 (S): CA 57.191 57.191 56.336 0.855 RESID 497 (S): CB 64.293 64.293 64.511 -0.218 RESID 497 (S): H 8.204 8.204 8.027 0.177 RESID 498 (F): N 123.023 123.023 124.895 -1.872 RESID 498 (F): HA 4.810 4.810 4.831 -0.021 RESID 498 (F): C 175.275 175.275 174.603 0.672 RESID 498 (F): CA 57.007 57.007 56.901 0.106 RESID 498 (F): CB 42.989 42.989 43.102 -0.113 RESID 498 (F): H 9.054 9.054 9.314 -0.260 RESID 499 (S): N 117.002 117.002 116.995 0.007 RESID 499 (S): HA 4.997 4.997 4.796 0.201 RESID 499 (S): C 173.356 173.356 174.995 -1.639 RESID 499 (S): CA 57.357 57.357 57.220 0.137 RESID 499 (S): CB 65.301 65.301 64.791 0.510 RESID 499 (S): H 8.804 8.804 8.605 0.199 RESID 500 (T): N 112.529 112.529 115.888 -3.359 RESID 500 (T): HA 3.820 3.820 3.965 -0.145 RESID 500 (T): C 174.378 174.378 175.312 -0.934 RESID 500 (T): CA 64.220 64.220 63.773 0.447 RESID 500 (T): CB 69.475 69.475 68.805 0.670 RESID 500 (T): H 7.559 7.559 8.173 -0.614 RESID 501 (G): N 112.234 112.234 113.598 -1.364 RESID 501 (G): C 174.342 174.342 172.423 1.919 RESID 501 (G): CA 43.795 43.795 44.506 -0.711 RESID 501 (G): H 8.409 8.409 8.357 0.052 RESID 502 (T): N 120.411 120.411 118.012 2.399 RESID 502 (T): HA 5.487 5.487 5.219 0.268 RESID 502 (T): C 174.798 174.798 173.468 1.330 RESID 502 (T): CA 62.497 62.497 60.950 1.546 RESID 502 (T): CB 69.978 69.978 71.034 -1.056 RESID 502 (T): H 8.729 8.729 8.151 0.578 RESID 503 (S): N 123.023 123.023 121.296 1.727 RESID 503 (S): HA 5.409 5.409 5.206 0.203 RESID 503 (S): C 171.976 171.976 173.136 -1.160 RESID 503 (S): CA 58.675 58.675 56.661 2.014 RESID 503 (S): CB 67.607 67.607 66.636 0.971 RESID 503 (S): H 9.121 9.121 9.183 -0.062 RESID 504 (T): N 118.388 118.388 118.689 -0.301 RESID 504 (T): HA 5.241 5.241 5.242 -0.001 RESID 504 (T): C 172.930 172.930 173.066 -0.136 RESID 504 (T): CA 62.672 62.672 61.962 0.710 RESID 504 (T): CB 70.641 70.641 70.847 -0.206 RESID 504 (T): H 9.445 9.445 8.837 0.608 RESID 505 (Y): N 129.195 129.195 129.059 0.136 RESID 505 (Y): HA 5.109 5.109 5.620 -0.511 RESID 505 (Y): C 173.063 173.063 173.872 -0.809 RESID 505 (Y): CA 57.280 57.280 55.618 1.662 RESID 505 (Y): CB 41.660 41.660 42.281 -0.620 RESID 505 (Y): H 9.858 9.858 9.761 0.097 RESID 506 (T): N 124.861 124.861 122.769 2.092 RESID 506 (T): HA 4.288 4.288 4.768 -0.480 RESID 506 (T): C 171.472 171.472 171.709 -0.237 RESID 506 (T): CA 58.917 58.917 59.041 -0.124 RESID 506 (T): CB 70.055 70.055 71.173 -1.118 RESID 506 (T): H 7.906 7.906 8.804 -0.898 RESID 507 (P): HA 4.006 4.006 4.559 -0.553 RESID 507 (P): C 176.975 176.975 177.048 -0.073 RESID 507 (P): CA 62.998 62.998 62.339 0.659 RESID 507 (P): CB 32.374 32.374 32.710 -0.336 RESID 508 (G): N 108.823 108.823 109.711 -0.888 RESID 508 (G): C 173.757 173.757 173.233 0.524 RESID 508 (G): CA 44.078 44.078 44.029 0.049 RESID 508 (G): H 8.294 8.294 8.383 -0.089 RESID 509 (N): N 117.850 117.850 117.058 0.792 RESID 509 (N): HA 4.723 4.723 4.680 0.043 RESID 509 (N): C 176.078 176.078 174.862 1.216 RESID 509 (N): CA 52.906 52.906 52.823 0.083 RESID 509 (N): CB 39.922 39.922 38.148 1.774 RESID 509 (N): H 8.434 8.434 8.019 0.415 RESID 510 (S): N 114.973 114.973 117.491 -2.518 RESID 510 (S): HA 4.133 4.133 4.268 -0.135 RESID 510 (S): C 174.773 174.773 176.171 -1.398 RESID 510 (S): CA 58.662 58.662 58.436 0.226 RESID 510 (S): CB 62.209 62.209 63.579 -1.370 RESID 510 (S): H 8.819 8.819 8.833 -0.014 RESID 511 (G): N 108.552 108.552 114.217 -5.665 RESID 511 (G): C 174.613 174.613 174.060 0.553 RESID 511 (G): CA 45.263 45.263 45.502 -0.239 RESID 511 (G): H 8.472 8.472 8.804 -0.332 RESID 512 (N): N 119.035 119.035 120.753 -1.718 RESID 512 (N): HA 4.770 4.770 4.770 0.000 RESID 512 (N): C 174.627 174.627 173.685 0.942 RESID 512 (N): CA 52.833 52.833 53.318 -0.485 RESID 512 (N): CB 39.771 39.771 40.128 -0.357 RESID 512 (N): H 7.985 7.985 8.116 -0.131 RESID 513 (A): N 123.854 123.854 122.097 1.757 RESID 513 (A): HA 4.604 4.604 4.530 0.074 RESID 513 (A): C 178.511 178.511 176.601 1.910 RESID 513 (A): CA 52.699 52.699 52.216 0.483 RESID 513 (A): CB 20.408 20.408 20.497 -0.089 RESID 513 (A): H 8.442 8.442 8.305 0.137 RESID 514 (G): N 108.880 108.880 112.294 -3.414 RESID 514 (G): C 173.104 173.104 174.695 -1.591 RESID 514 (G): CA 44.895 44.895 45.238 -0.343 RESID 514 (G): H 8.353 8.353 8.550 -0.197 RESID 515 (T): N 110.444 110.444 117.229 -6.785 RESID 515 (T): HA 4.504 4.504 4.703 -0.199 RESID 515 (T): C 173.214 173.214 173.763 -0.549 RESID 515 (T): CA 60.947 60.947 61.740 -0.793 RESID 515 (T): CB 72.111 72.111 70.552 1.558 RESID 515 (T): H 7.839 7.839 8.706 -0.867 RESID 516 (I): N 126.770 126.770 124.748 2.022 RESID 516 (I): HA 4.971 4.971 5.471 -0.500 RESID 516 (I): C 176.061 176.061 176.146 -0.085 RESID 516 (I): CA 61.045 61.045 59.669 1.376 RESID 516 (I): CB 40.742 40.742 41.743 -1.001 RESID 516 (I): H 8.733 8.733 8.523 0.210 RESID 517 (T): N 121.307 121.307 119.831 1.476 RESID 517 (T): HA 4.693 4.693 4.718 -0.025 RESID 517 (T): C 173.622 173.622 173.653 -0.031 RESID 517 (T): CA 59.692 59.692 59.704 -0.012 RESID 517 (T): CB 71.290 71.290 71.311 -0.021 RESID 517 (T): H 9.270 9.270 9.138 0.132 RESID 518 (S): N 118.544 118.544 119.211 -0.667 RESID 518 (S): HA 4.548 4.548 4.680 -0.132 RESID 518 (S): C 175.405 175.405 173.898 1.507 RESID 518 (S): CA 59.662 59.662 58.374 1.288 RESID 518 (S): CB 63.836 63.836 63.021 0.815 RESID 518 (S): H 8.667 8.667 8.618 0.049 RESID 519 (G): N 113.982 113.982 111.365 2.617 RESID 519 (G): C 171.714 171.714 172.741 -1.027 RESID 519 (G): CA 44.073 44.073 44.258 -0.185 RESID 519 (G): H 8.443 8.443 7.507 0.936 RESID 520 (A): N 120.741 120.741 125.716 -4.975 RESID 520 (A): HA 3.607 3.607 4.619 -1.012 RESID 520 (A): CA 49.463 49.463 50.920 -1.457 RESID 520 (A): CB 18.131 18.131 19.397 -1.266 RESID 520 (A): H 7.908 7.908 8.208 -0.300 RESID 521 (P): HA 4.042 4.042 4.348 -0.306 RESID 521 (P): C 175.467 175.467 176.345 -0.878 RESID 521 (P): CA 62.698 62.698 62.674 0.024 RESID 521 (P): CB 31.864 31.864 32.284 -0.420 RESID 522 (A): N 122.930 122.930 125.562 -2.632 RESID 522 (A): HA 4.113 4.113 4.415 -0.302 RESID 522 (A): C 177.009 177.009 177.450 -0.441 RESID 522 (A): CA 51.956 51.956 51.571 0.385 RESID 522 (A): CB 19.689 19.689 18.030 1.659 RESID 522 (A): H 7.993 7.993 8.395 -0.402 N HA C CA CB H RESID 422 (T): -0.849 -0.023 0.027 -0.249 0.874 -0.339 RESID 423 (G): 3.119 ----- -0.086 0.031 ----- 0.914 RESID 424 (N): 2.296 -0.144 0.527 0.872 -2.964 0.622 RESID 425 (K): -1.222 0.599 1.669 -0.752 -0.154 -0.031 RESID 426 (V): -1.966 -0.503 -0.072 0.307 -0.860 -0.179 RESID 427 (T): 1.573 0.066 0.126 0.075 -0.580 -0.228 RESID 428 (I): -0.080 -0.122 1.118 -0.333 1.621 -0.608 RESID 429 (Y): ----- -0.212 -0.713 2.899 1.071 -0.123 RESID 430 (Y): -0.052 -0.695 -0.824 2.080 0.785 0.509 RESID 431 (K): 5.514 0.824 -1.598 0.523 0.853 0.472 RESID 432 (K): -0.196 0.049 3.975 -4.103 -0.723 ----- RESID 433 (G): 0.234 ----- -0.170 1.070 ----- -1.072 RESID 434 (F): 2.363 0.121 1.456 -2.174 -1.665 0.583 RESID 435 (N): 4.770 -0.260 2.038 3.004 0.584 0.315 RESID 436 (S): -3.451 0.006 -0.601 -3.582 -0.175 0.134 RESID 437 (P): ----- 0.011 0.458 -0.200 0.078 ----- RESID 438 (Y): 3.154 -0.358 -0.594 -0.406 -0.470 0.410 RESID 439 (I): -2.452 0.302 -2.780 -0.851 -0.046 0.019 RESID 440 (H): 3.167 0.561 1.708 -0.368 4.115 0.314 RESID 441 (Y): -0.677 0.424 0.331 1.640 1.053 0.667 RESID 442 (R): -3.753 -0.052 ----- -0.402 -1.176 -0.593 RESID 443 (P): ----- 0.027 0.271 0.294 -0.130 ----- RESID 444 (A): -0.373 -0.008 1.687 0.890 0.478 -0.040 RESID 445 (G): 1.911 ----- 0.324 1.030 ----- 0.662 RESID 446 (G): 0.012 ----- 0.536 -0.203 ----- -0.075 RESID 447 (S): 2.682 0.059 0.450 0.148 -0.301 0.364 RESID 448 (W): 0.981 0.032 1.676 0.244 0.242 -0.119 RESID 449 (T): -4.582 -0.480 0.594 0.142 1.119 -0.412 RESID 450 (A): -1.073 0.128 1.964 0.338 -0.241 -0.029 RESID 451 (A): 2.703 -0.416 0.010 1.626 -2.207 0.789 RESID 452 (P): ----- -0.481 -3.761 1.313 0.944 ----- RESID 453 (G): -1.092 ----- -0.059 -2.605 ----- 0.629 RESID 454 (V): 4.242 -0.102 0.246 0.273 -1.546 1.254 RESID 455 (K): 1.367 -1.107 0.240 1.282 0.618 0.029 RESID 456 (M): -2.290 0.115 -0.698 -1.209 3.173 -0.351 RESID 457 (Q): -1.007 0.308 -0.259 -1.303 1.440 -0.214 RESID 458 (D): 2.739 0.090 1.526 1.779 -0.665 0.299 RESID 459 (A): -2.793 -0.343 -2.511 0.271 1.899 -0.428 RESID 460 (E): -7.037 0.351 -3.472 -0.699 -1.926 1.445 RESID 461 (I): 0.607 0.782 -0.989 -5.206 1.717 -1.304 RESID 462 (S): 9.990 -0.216 1.857 1.690 0.184 1.008 RESID 463 (G): 4.233 ----- 0.193 -0.716 ----- 0.396 RESID 464 (Y): -3.388 1.049 2.416 -0.316 -0.633 -0.278 RESID 465 (A): 5.915 -0.066 0.319 0.698 2.359 0.755 RESID 466 (K): -0.798 0.603 -0.855 0.118 0.858 1.036 RESID 467 (I): -0.481 -0.109 -1.917 -0.075 -0.306 -0.673 RESID 468 (T): -2.781 0.017 -0.044 1.030 0.929 -0.268 RESID 469 (V): 1.700 0.016 0.099 -0.061 -0.147 0.223 RESID 470 (D): 1.892 0.152 0.756 -0.704 -0.165 -0.012 RESID 471 (I): 2.143 -0.007 0.243 -0.889 -2.143 0.497 RESID 472 (G): 3.795 ----- -0.192 0.940 ----- 1.043 RESID 473 (S): -0.791 -0.049 0.698 1.362 -0.066 0.501 RESID 474 (A): 0.822 0.163 -1.517 -0.479 0.885 0.421 RESID 475 (S): -7.617 0.292 -0.372 -1.909 1.495 0.026 RESID 476 (Q): 0.420 0.207 -0.283 -0.899 -0.025 -0.287 RESID 477 (L): 0.020 -0.281 -0.258 -0.910 0.873 -0.074 RESID 478 (E): 0.280 -0.162 0.366 -0.553 -0.204 -0.479 RESID 479 (A): -3.565 -0.134 -0.265 -0.006 1.117 0.159 RESID 480 (A): -0.187 -0.418 0.035 0.772 0.378 0.092 RESID 481 (F): -2.562 0.944 1.898 1.530 0.467 -0.425 RESID 482 (N): -3.528 0.609 -1.535 1.714 0.099 0.534 RESID 483 (D): -2.449 -0.211 0.190 0.499 2.559 -0.578 RESID 484 (G): 2.683 ----- -1.253 -0.386 ----- 0.198 RESID 485 (N): 4.162 -0.098 -1.111 -1.098 -1.582 0.365 RESID 486 (N): -0.687 -0.537 0.117 0.508 -2.256 -0.063 RESID 487 (N): -3.032 0.261 -0.749 -0.835 0.372 -0.412 RESID 488 (W): -2.611 -0.144 0.242 1.854 0.447 0.549 RESID 489 (D): 2.148 -0.070 0.918 -0.510 -1.291 0.730 RESID 490 (S): -1.768 0.237 1.060 0.371 -0.216 1.239 RESID 491 (N): 4.304 0.643 1.366 -2.148 -2.647 0.208 RESID 492 (N): 4.948 -0.269 2.325 0.509 -1.300 0.993 RESID 493 (T): -0.020 -0.606 0.273 1.942 1.593 -0.226 RESID 494 (K): 2.075 -0.326 2.360 1.685 -1.917 -0.378 RESID 495 (N): -5.772 -0.746 -1.199 1.635 0.660 0.395 RESID 496 (Y): 0.251 0.301 0.190 0.185 1.219 0.299 RESID 497 (S): 1.220 0.421 0.226 0.855 -0.218 0.177 RESID 498 (F): -1.872 -0.021 0.672 0.106 -0.113 -0.260 RESID 499 (S): 0.007 0.201 -1.639 0.137 0.510 0.199 RESID 500 (T): -3.359 -0.145 -0.934 0.447 0.670 -0.614 RESID 501 (G): -1.364 ----- 1.919 -0.711 ----- 0.052 RESID 502 (T): 2.399 0.268 1.330 1.546 -1.056 0.578 RESID 503 (S): 1.727 0.203 -1.160 2.014 0.971 -0.062 RESID 504 (T): -0.301 -0.001 -0.136 0.710 -0.206 0.608 RESID 505 (Y): 0.136 -0.511 -0.809 1.662 -0.620 0.097 RESID 506 (T): 2.092 -0.480 -0.237 -0.124 -1.118 -0.898 RESID 507 (P): ----- -0.553 -0.073 0.659 -0.336 ----- RESID 508 (G): -0.888 ----- 0.524 0.049 ----- -0.089 RESID 509 (N): 0.792 0.043 1.216 0.083 1.774 0.415 RESID 510 (S): -2.518 -0.135 -1.398 0.226 -1.370 -0.014 RESID 511 (G): -5.665 ----- 0.553 -0.239 ----- -0.332 RESID 512 (N): -1.718 0.000 0.942 -0.485 -0.357 -0.131 RESID 513 (A): 1.757 0.074 1.910 0.483 -0.089 0.137 RESID 514 (G): -3.414 ----- -1.591 -0.343 ----- -0.197 RESID 515 (T): -6.785 -0.199 -0.549 -0.793 1.558 -0.867 RESID 516 (I): 2.022 -0.500 -0.085 1.376 -1.001 0.210 RESID 517 (T): 1.476 -0.025 -0.031 -0.012 -0.021 0.132 RESID 518 (S): -0.667 -0.132 1.507 1.288 0.815 0.049 RESID 519 (G): 2.617 ----- -1.027 -0.185 ----- 0.936 RESID 520 (A): -4.975 -1.012 ----- -1.457 -1.266 -0.300 RESID 521 (P): ----- -0.306 -0.878 0.024 -0.420 ----- RESID 522 (A): -2.632 -0.302 -0.441 0.385 1.659 -0.402 DATA CS_STAT_INFO N RMS: 3.033 ppm Count: 95 Average Difference: 0.018 +/- 3.049 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 114 Average Difference: -0.010 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.266 ppm Count: 100 Average Difference: -0.106 +/- 1.268 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 102 Average Difference: -0.110 +/- 1.302 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 88 Average Difference: -0.093 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 95 Average Difference: -0.118 +/- 0.527 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 173.377 0.790 RESID 421 (G): CA 45.259 45.259 45.158 0.101 RESID 422 (T): N 113.380 113.380 113.403 -0.023 RESID 422 (T): HA 4.348 4.348 4.553 -0.205 RESID 422 (T): C 174.773 174.773 173.060 1.713 RESID 422 (T): CA 61.357 61.357 62.367 -1.010 RESID 422 (T): CB 69.791 69.791 68.996 0.795 RESID 422 (T): H 8.099 8.099 8.159 -0.060 RESID 423 (G): N 113.124 113.124 115.008 -1.884 RESID 423 (G): C 173.909 173.909 172.591 1.318 RESID 423 (G): CA 45.058 45.058 45.594 -0.536 RESID 423 (G): H 8.770 8.770 8.322 0.448 RESID 424 (N): N 121.226 121.226 118.795 2.431 RESID 424 (N): HA 4.574 4.574 4.929 -0.355 RESID 424 (N): C 174.450 174.450 173.344 1.106 RESID 424 (N): CA 53.237 53.237 52.520 0.717 RESID 424 (N): CB 38.520 38.520 42.171 -3.651 RESID 424 (N): H 8.988 8.988 8.355 0.633 RESID 425 (K): N 119.587 119.587 121.736 -2.149 RESID 425 (K): HA 5.129 5.129 4.534 0.595 RESID 425 (K): C 176.281 176.281 174.637 1.644 RESID 425 (K): CA 54.394 54.394 55.466 -1.072 RESID 425 (K): CB 35.448 35.448 35.521 -0.073 RESID 425 (K): H 8.354 8.354 8.450 -0.096 RESID 426 (V): N 124.203 124.203 126.921 -2.718 RESID 426 (V): HA 4.462 4.462 4.943 -0.481 RESID 426 (V): C 174.564 174.564 174.545 0.019 RESID 426 (V): CA 61.369 61.369 60.687 0.682 RESID 426 (V): CB 34.432 34.432 35.109 -0.677 RESID 426 (V): H 8.774 8.774 8.878 -0.104 RESID 427 (T): N 125.363 125.363 123.709 1.654 RESID 427 (T): HA 5.326 5.326 5.330 -0.004 RESID 427 (T): C 173.108 173.108 173.293 -0.185 RESID 427 (T): CA 61.752 61.752 61.789 -0.037 RESID 427 (T): CB 69.860 69.860 70.759 -0.899 RESID 427 (T): H 8.851 8.851 9.100 -0.249 RESID 428 (I): N 127.015 127.015 126.261 0.754 RESID 428 (I): HA 4.656 4.656 4.897 -0.241 RESID 428 (I): C 175.404 175.404 174.352 1.052 RESID 428 (I): CA 59.880 59.880 60.411 -0.531 RESID 428 (I): CB 43.191 43.191 41.643 1.548 RESID 428 (I): H 8.628 8.628 9.276 -0.648 RESID 429 (Y): HA 5.169 5.169 5.387 -0.218 RESID 429 (Y): C 174.161 174.161 174.762 -0.601 RESID 429 (Y): CA 57.251 57.251 54.338 2.913 RESID 429 (Y): CB 40.383 40.383 39.369 1.014 RESID 429 (Y): H 9.069 9.069 9.298 -0.229 RESID 430 (Y): N 125.905 125.905 125.978 -0.073 RESID 430 (Y): HA 4.990 4.990 5.600 -0.610 RESID 430 (Y): C 173.359 173.359 174.156 -0.797 RESID 430 (Y): CA 56.630 56.630 55.084 1.546 RESID 430 (Y): CB 42.942 42.942 42.004 0.938 RESID 430 (Y): H 9.500 9.500 8.756 0.744 RESID 431 (K): N 131.688 131.688 125.851 5.837 RESID 431 (K): HA 3.362 3.362 2.327 1.035 RESID 431 (K): C 172.929 172.929 174.684 -1.755 RESID 431 (K): CA 55.867 55.867 55.423 0.444 RESID 431 (K): CB 33.171 33.171 32.416 0.755 RESID 431 (K): H 8.410 8.410 7.759 0.651 RESID 432 (K): N 125.124 125.124 126.452 -1.328 RESID 432 (K): HA 3.872 3.872 4.035 -0.163 RESID 432 (K): C 180.107 180.107 176.212 3.895 RESID 432 (K): CA 52.508 52.508 56.584 -4.077 RESID 432 (K): CB 31.654 31.654 32.258 -0.604 RESID 433 (G): N 112.761 112.761 112.483 0.278 RESID 433 (G): C 174.180 174.180 174.253 -0.073 RESID 433 (G): CA 46.342 46.342 45.217 1.125 RESID 433 (G): H 7.585 7.585 8.546 -0.961 RESID 434 (F): N 121.529 121.529 118.891 2.638 RESID 434 (F): HA 4.691 4.691 4.542 0.149 RESID 434 (F): C 175.899 175.899 174.666 1.233 RESID 434 (F): CA 57.157 57.157 59.284 -2.127 RESID 434 (F): CB 38.472 38.472 39.804 -1.333 RESID 434 (F): H 8.454 8.454 7.949 0.505 RESID 435 (N): N 117.583 117.583 114.839 2.744 RESID 435 (N): HA 4.399 4.399 4.627 -0.228 RESID 435 (N): C 176.259 176.259 174.389 1.870 RESID 435 (N): CA 56.521 56.521 54.048 2.473 RESID 435 (N): CB 39.366 39.366 37.907 1.460 RESID 435 (N): H 8.513 8.513 8.724 -0.211 RESID 436 (S): N 112.889 112.889 117.163 -4.274 RESID 436 (S): HA 4.798 4.798 4.849 -0.051 RESID 436 (S): C 171.151 171.151 171.640 -0.489 RESID 436 (S): CA 53.721 53.721 56.045 -2.324 RESID 436 (S): CB 63.834 63.834 63.876 -0.042 RESID 436 (S): H 8.315 8.315 8.359 -0.044 RESID 437 (P): HA 4.562 4.562 4.309 0.253 RESID 437 (P): C 175.812 175.812 175.434 0.378 RESID 437 (P): CA 62.617 62.617 62.171 0.446 RESID 437 (P): CB 32.774 32.774 32.449 0.325 RESID 438 (Y): N 122.060 122.060 119.666 2.394 RESID 438 (Y): HA 4.830 4.830 4.777 0.053 RESID 438 (Y): C 174.732 174.732 174.973 -0.241 RESID 438 (Y): CA 56.729 56.729 57.303 -0.574 RESID 438 (Y): CB 40.758 40.758 40.658 0.099 RESID 438 (Y): H 9.072 9.072 8.699 0.373 RESID 439 (I): N 118.018 118.018 120.971 -2.953 RESID 439 (I): HA 4.988 4.988 4.697 0.291 RESID 439 (I): C 171.341 171.341 174.249 -2.908 RESID 439 (I): CA 58.573 58.573 59.135 -0.561 RESID 439 (I): CB 41.658 41.658 41.254 0.404 RESID 439 (I): H 9.164 9.164 8.971 0.193 RESID 440 (H): N 133.346 133.346 130.493 2.853 RESID 440 (H): HA 5.375 5.375 4.880 0.495 RESID 440 (H): C 174.947 174.947 173.317 1.630 RESID 440 (H): CA 53.801 53.801 54.267 -0.467 RESID 440 (H): CB 35.001 35.001 30.886 4.115 RESID 440 (H): H 8.843 8.843 8.518 0.325 RESID 441 (Y): N 121.863 121.863 122.205 -0.342 RESID 441 (Y): HA 6.057 6.057 5.669 0.388 RESID 441 (Y): C 173.567 173.567 173.255 0.312 RESID 441 (Y): CA 56.693 56.693 55.216 1.477 RESID 441 (Y): CB 42.796 42.796 41.774 1.022 RESID 441 (Y): H 8.231 8.231 7.740 0.491 RESID 442 (R): N 116.788 116.788 120.607 -3.819 RESID 442 (R): HA 4.631 4.631 4.658 -0.027 RESID 442 (R): CA 52.360 52.360 52.973 -0.613 RESID 442 (R): CB 32.314 32.314 33.448 -1.134 RESID 442 (R): H 8.456 8.456 9.105 -0.649 RESID 443 (P): HA 4.507 4.507 4.506 0.001 RESID 443 (P): C 176.258 176.258 176.003 0.255 RESID 443 (P): CA 62.244 62.244 61.961 0.283 RESID 443 (P): CB 32.197 32.197 32.272 -0.075 RESID 444 (A): N 125.666 125.666 126.062 -0.396 RESID 444 (A): HA 3.958 3.958 3.972 -0.014 RESID 444 (A): C 179.221 179.221 177.364 1.857 RESID 444 (A): CA 54.180 54.180 53.344 0.836 RESID 444 (A): CB 18.420 18.420 17.858 0.562 RESID 444 (A): H 8.230 8.230 8.220 0.010 RESID 445 (G): N 112.217 112.217 110.361 1.856 RESID 445 (G): C 174.734 174.734 174.305 0.429 RESID 445 (G): CA 45.662 45.662 44.599 1.062 RESID 445 (G): H 8.591 8.591 8.082 0.509 RESID 446 (G): N 109.489 109.489 108.574 0.915 RESID 446 (G): C 173.379 173.379 172.791 0.588 RESID 446 (G): CA 44.117 44.117 43.974 0.144 RESID 446 (G): H 8.380 8.380 8.442 -0.062 RESID 447 (S): N 117.275 117.275 114.693 2.582 RESID 447 (S): HA 4.637 4.637 4.524 0.113 RESID 447 (S): C 173.759 173.759 173.403 0.356 RESID 447 (S): CA 57.410 57.410 57.597 -0.187 RESID 447 (S): CB 65.022 65.022 65.340 -0.318 RESID 447 (S): H 8.585 8.585 8.233 0.352 RESID 448 (W): N 123.426 123.426 122.001 1.425 RESID 448 (W): HA 4.393 4.393 4.367 0.026 RESID 448 (W): C 178.997 178.997 177.368 1.629 RESID 448 (W): CA 58.166 58.166 57.839 0.327 RESID 448 (W): CB 30.606 30.606 30.386 0.220 RESID 448 (W): H 8.346 8.346 8.538 -0.192 RESID 449 (T): N 111.168 111.168 115.611 -4.443 RESID 449 (T): HA 3.978 3.978 4.416 -0.438 RESID 449 (T): C 174.707 174.707 173.953 0.754 RESID 449 (T): CA 61.317 61.317 61.370 -0.053 RESID 449 (T): CB 70.526 70.526 69.615 0.911 RESID 449 (T): H 7.888 7.888 8.326 -0.438 RESID 450 (A): N 122.982 122.982 124.395 -1.413 RESID 450 (A): HA 4.399 4.399 4.223 0.176 RESID 450 (A): C 178.443 178.443 176.518 1.925 RESID 450 (A): CA 51.884 51.884 51.854 0.030 RESID 450 (A): CB 18.061 18.061 18.235 -0.174 RESID 450 (A): H 8.383 8.383 8.446 -0.063 RESID 451 (A): N 129.780 129.780 126.954 2.826 RESID 451 (A): HA 3.858 3.858 4.226 -0.368 RESID 451 (A): C 175.997 175.997 175.927 0.070 RESID 451 (A): CA 51.811 51.811 50.224 1.587 RESID 451 (A): CB 16.246 16.246 18.439 -2.192 RESID 451 (A): H 8.778 8.778 7.861 0.917 RESID 452 (P): HA 3.844 3.844 4.269 -0.425 RESID 452 (P): C 173.297 173.297 176.781 -3.484 RESID 452 (P): CA 63.732 63.732 62.503 1.229 RESID 452 (P): CB 33.646 33.646 32.403 1.243 RESID 453 (G): N 112.150 112.150 112.301 -0.151 RESID 453 (G): C 174.011 174.011 173.739 0.272 RESID 453 (G): CA 43.995 43.995 46.205 -2.210 RESID 453 (G): H 8.685 8.685 7.827 0.858 RESID 454 (V): N 123.276 123.276 118.883 4.393 RESID 454 (V): HA 4.346 4.346 4.467 -0.121 RESID 454 (V): C 174.782 174.782 175.025 -0.243 RESID 454 (V): CA 60.959 60.959 59.980 0.979 RESID 454 (V): CB 34.857 34.857 35.458 -0.601 RESID 454 (V): H 9.287 9.287 8.348 0.939 RESID 455 (K): N 128.135 128.135 128.210 -0.075 RESID 455 (K): HA 3.061 3.061 4.222 -1.161 RESID 455 (K): C 176.438 176.438 176.403 0.035 RESID 455 (K): CA 57.223 57.223 56.593 0.630 RESID 455 (K): CB 32.619 32.619 32.065 0.554 RESID 455 (K): H 8.443 8.443 8.497 -0.054 RESID 456 (M): N 124.850 124.850 127.379 -2.529 RESID 456 (M): HA 4.207 4.207 4.111 0.096 RESID 456 (M): C 175.590 175.590 176.382 -0.792 RESID 456 (M): CA 56.409 56.409 57.697 -1.288 RESID 456 (M): CB 34.978 34.978 32.265 2.713 RESID 456 (M): H 8.121 8.121 8.320 -0.199 RESID 457 (Q): N 121.555 121.555 122.432 -0.877 RESID 457 (Q): HA 4.393 4.393 4.099 0.294 RESID 457 (Q): C 175.737 175.737 175.722 0.015 RESID 457 (Q): CA 54.783 54.783 56.103 -1.320 RESID 457 (Q): CB 30.307 30.307 28.780 1.526 RESID 457 (Q): H 8.441 8.441 8.622 -0.181 RESID 458 (D): N 121.629 121.629 118.692 2.937 RESID 458 (D): HA 4.731 4.731 4.713 0.018 RESID 458 (D): C 176.733 176.733 175.131 1.602 RESID 458 (D): CA 56.257 56.257 54.109 2.148 RESID 458 (D): CB 40.358 40.358 41.078 -0.720 RESID 458 (D): H 8.720 8.720 8.395 0.325 RESID 459 (A): N 122.646 122.646 125.275 -2.629 RESID 459 (A): HA 4.292 4.292 4.645 -0.353 RESID 459 (A): C 175.201 175.201 177.843 -2.642 RESID 459 (A): CA 50.556 50.556 50.261 0.295 RESID 459 (A): CB 21.948 21.948 20.361 1.587 RESID 459 (A): H 8.423 8.423 8.887 -0.464 RESID 460 (E): N 120.190 120.190 127.269 -7.079 RESID 460 (E): HA 4.307 4.307 3.992 0.315 RESID 460 (E): C 174.722 174.722 178.233 -3.511 RESID 460 (E): CA 57.519 57.519 58.107 -0.588 RESID 460 (E): CB 27.336 27.336 29.305 -1.969 RESID 460 (E): H 10.341 10.341 8.907 1.434 RESID 461 (I): N 119.473 119.473 119.628 -0.155 RESID 461 (I): HA 4.311 4.311 3.575 0.736 RESID 461 (I): C 174.959 174.959 175.985 -1.026 RESID 461 (I): CA 58.966 58.966 63.893 -4.927 RESID 461 (I): CB 39.745 39.745 38.019 1.726 RESID 461 (I): H 6.466 6.466 7.756 -1.290 RESID 462 (S): N 121.292 121.292 111.855 9.437 RESID 462 (S): HA 4.297 4.297 4.506 -0.209 RESID 462 (S): C 175.624 175.624 173.440 2.184 RESID 462 (S): CA 60.112 60.112 58.209 1.903 RESID 462 (S): CB 63.116 63.116 62.925 0.191 RESID 462 (S): H 8.584 8.584 7.535 1.049 RESID 463 (G): N 111.896 111.896 108.246 3.650 RESID 463 (G): C 173.823 173.823 173.356 0.467 RESID 463 (G): CA 44.879 44.879 45.679 -0.800 RESID 463 (G): H 8.623 8.623 8.077 0.546 RESID 464 (Y): N 116.379 116.379 120.029 -3.650 RESID 464 (Y): HA 5.698 5.698 4.721 0.977 RESID 464 (Y): C 175.693 175.693 173.462 2.231 RESID 464 (Y): CA 56.612 56.612 56.845 -0.233 RESID 464 (Y): CB 41.924 41.924 42.619 -0.695 RESID 464 (Y): H 7.803 7.803 8.093 -0.290 RESID 465 (A): N 126.206 126.206 120.331 5.875 RESID 465 (A): HA 5.337 5.337 5.489 -0.152 RESID 465 (A): C 176.129 176.129 175.684 0.445 RESID 465 (A): CA 50.456 50.456 49.757 0.699 RESID 465 (A): CB 24.346 24.346 22.220 2.126 RESID 465 (A): H 9.910 9.910 9.152 0.758 RESID 466 (K): N 120.226 120.226 120.805 -0.579 RESID 466 (K): HA 5.672 5.672 5.107 0.565 RESID 466 (K): C 173.880 173.880 174.673 -0.793 RESID 466 (K): CA 55.406 55.406 55.309 0.097 RESID 466 (K): CB 37.160 37.160 36.409 0.751 RESID 466 (K): H 9.373 9.373 8.260 1.113 RESID 467 (I): N 120.505 120.505 121.258 -0.753 RESID 467 (I): HA 4.403 4.403 4.504 -0.101 RESID 467 (I): C 171.247 171.247 173.155 -1.908 RESID 467 (I): CA 60.382 60.382 60.573 -0.191 RESID 467 (I): CB 42.534 42.534 42.896 -0.362 RESID 467 (I): H 8.085 8.085 8.756 -0.671 RESID 468 (T): N 122.247 122.247 124.823 -2.576 RESID 468 (T): HA 5.301 5.301 5.462 -0.161 RESID 468 (T): C 173.694 173.694 173.823 -0.129 RESID 468 (T): CA 61.871 61.871 60.758 1.113 RESID 468 (T): CB 70.649 70.649 69.820 0.828 RESID 468 (T): H 7.954 7.954 8.209 -0.255 RESID 469 (V): N 126.076 126.076 124.582 1.494 RESID 469 (V): HA 4.111 4.111 4.081 0.030 RESID 469 (V): C 173.826 173.826 174.054 -0.228 RESID 469 (V): CA 60.199 60.199 60.606 -0.407 RESID 469 (V): CB 35.049 35.049 35.555 -0.506 RESID 469 (V): H 9.242 9.242 9.002 0.240 RESID 470 (D): N 126.346 126.346 124.828 1.518 RESID 470 (D): HA 4.913 4.913 4.771 0.142 RESID 470 (D): C 177.013 177.013 176.362 0.651 RESID 470 (D): CA 53.014 53.014 54.146 -1.132 RESID 470 (D): CB 41.919 41.919 42.006 -0.087 RESID 470 (D): H 8.476 8.476 8.517 -0.041 RESID 471 (I): N 118.935 118.935 116.197 2.738 RESID 471 (I): HA 4.538 4.538 4.558 -0.020 RESID 471 (I): C 176.991 176.991 176.396 0.595 RESID 471 (I): CA 59.992 59.992 59.849 0.143 RESID 471 (I): CB 38.002 38.002 39.695 -1.693 RESID 471 (I): H 8.728 8.728 8.118 0.610 RESID 472 (G): N 114.498 114.498 110.929 3.569 RESID 472 (G): C 174.971 174.971 174.818 0.153 RESID 472 (G): CA 47.668 47.668 46.806 0.862 RESID 472 (G): H 9.078 9.078 8.568 0.510 RESID 473 (S): N 120.546 120.546 117.118 3.428 RESID 473 (S): HA 4.426 4.426 4.007 0.419 RESID 473 (S): C 174.975 174.975 173.230 1.745 RESID 473 (S): CA 58.417 58.417 59.976 -1.559 RESID 473 (S): CB 63.632 63.632 63.035 0.597 RESID 473 (S): H 8.808 8.808 8.811 -0.003 RESID 474 (A): N 125.402 125.402 123.566 1.836 RESID 474 (A): HA 4.366 4.366 4.613 -0.247 RESID 474 (A): C 176.116 176.116 176.366 -0.250 RESID 474 (A): CA 52.372 52.372 51.222 1.150 RESID 474 (A): CB 20.315 20.315 20.361 -0.046 RESID 474 (A): H 7.738 7.738 7.954 -0.216 RESID 475 (S): N 110.149 110.149 116.176 -6.027 RESID 475 (S): HA 4.539 4.539 4.399 0.140 RESID 475 (S): C 173.662 173.662 173.954 -0.292 RESID 475 (S): CA 58.121 58.121 59.786 -1.665 RESID 475 (S): CB 65.000 65.000 63.937 1.063 RESID 475 (S): H 8.756 8.756 8.706 0.050 RESID 476 (Q): N 117.023 117.023 115.716 1.307 RESID 476 (Q): HA 5.058 5.058 4.817 0.241 RESID 476 (Q): C 173.042 173.042 173.368 -0.326 RESID 476 (Q): CA 54.224 54.224 54.985 -0.761 RESID 476 (Q): CB 33.609 33.609 33.610 -0.001 RESID 476 (Q): H 7.139 7.139 7.451 -0.312 RESID 477 (L): N 121.156 121.156 120.983 0.173 RESID 477 (L): HA 4.746 4.746 5.131 -0.385 RESID 477 (L): C 173.922 173.922 174.341 -0.419 RESID 477 (L): CA 53.508 53.508 53.698 -0.190 RESID 477 (L): CB 47.280 47.280 46.161 1.119 RESID 477 (L): H 9.149 9.149 9.275 -0.126 RESID 478 (E): N 126.375 126.375 125.061 1.314 RESID 478 (E): HA 5.356 5.356 5.851 -0.495 RESID 478 (E): C 175.481 175.481 175.069 0.412 RESID 478 (E): CA 54.597 54.597 55.025 -0.428 RESID 478 (E): CB 32.759 32.759 33.635 -0.876 RESID 478 (E): H 8.558 8.558 9.003 -0.445 RESID 479 (A): N 124.321 124.321 127.632 -3.311 RESID 479 (A): HA 5.792 5.792 5.824 -0.032 RESID 479 (A): C 174.955 174.955 175.239 -0.284 RESID 479 (A): CA 51.141 51.141 51.062 0.079 RESID 479 (A): CB 25.094 25.094 23.779 1.315 RESID 479 (A): H 9.614 9.614 9.405 0.209 RESID 480 (A): N 120.954 120.954 120.914 0.040 RESID 480 (A): HA 4.794 4.794 5.367 -0.573 RESID 480 (A): C 174.782 174.782 174.894 -0.112 RESID 480 (A): CA 51.257 51.257 50.642 0.615 RESID 480 (A): CB 23.214 23.214 22.877 0.337 RESID 480 (A): H 9.346 9.346 9.274 0.072 RESID 481 (F): N 117.021 117.021 119.826 -2.805 RESID 481 (F): HA 5.884 5.884 4.767 1.117 RESID 481 (F): C 175.044 175.044 173.150 1.894 RESID 481 (F): CA 56.588 56.588 55.119 1.469 RESID 481 (F): CB 43.263 43.263 42.159 1.104 RESID 481 (F): H 8.351 8.351 8.803 -0.452 RESID 482 (N): N 116.362 116.362 122.155 -5.793 RESID 482 (N): HA 5.108 5.108 4.391 0.717 RESID 482 (N): C 172.088 172.088 173.814 -1.726 RESID 482 (N): CA 53.710 53.710 52.010 1.700 RESID 482 (N): CB 41.348 41.348 41.638 -0.290 RESID 482 (N): H 9.077 9.077 8.254 0.823 RESID 483 (D): N 118.002 118.002 120.572 -2.570 RESID 483 (D): HA 4.184 4.184 4.081 0.103 RESID 483 (D): C 177.271 177.271 177.429 -0.158 RESID 483 (D): CA 52.301 52.301 53.489 -1.188 RESID 483 (D): CB 40.887 40.887 39.977 0.910 RESID 483 (D): H 7.482 7.482 8.131 -0.649 RESID 484 (G): N 110.602 110.602 108.748 1.854 RESID 484 (G): C 173.156 173.156 174.435 -1.279 RESID 484 (G): CA 45.615 45.615 46.111 -0.496 RESID 484 (G): H 8.696 8.696 7.863 0.833 RESID 485 (N): N 120.867 120.867 118.228 2.639 RESID 485 (N): HA 4.704 4.704 4.629 0.075 RESID 485 (N): C 174.442 174.442 175.894 -1.452 RESID 485 (N): CA 52.311 52.311 54.093 -1.782 RESID 485 (N): CB 39.491 39.491 39.284 0.207 RESID 485 (N): H 8.371 8.371 8.456 -0.085 RESID 486 (N): N 113.518 113.518 111.673 1.845 RESID 486 (N): HA 4.178 4.178 4.712 -0.534 RESID 486 (N): C 173.845 173.845 173.333 0.512 RESID 486 (N): CA 54.486 54.486 53.824 0.662 RESID 486 (N): CB 38.267 38.267 39.489 -1.222 RESID 486 (N): H 8.700 8.700 8.202 0.498 RESID 487 (N): N 118.464 118.464 121.105 -2.641 RESID 487 (N): HA 5.058 5.058 4.882 0.176 RESID 487 (N): C 173.449 173.449 174.005 -0.556 RESID 487 (N): CA 53.268 53.268 53.755 -0.487 RESID 487 (N): CB 38.813 38.813 38.785 0.028 RESID 487 (N): H 7.975 7.975 8.582 -0.607 RESID 488 (W): N 120.817 120.817 123.377 -2.560 RESID 488 (W): HA 4.822 4.822 4.934 -0.112 RESID 488 (W): C 176.268 176.268 175.925 0.343 RESID 488 (W): CA 57.178 57.178 55.692 1.486 RESID 488 (W): CB 32.331 32.331 31.904 0.427 RESID 488 (W): H 8.771 8.771 8.385 0.386 RESID 489 (D): N 122.179 122.179 119.436 2.743 RESID 489 (D): HA 5.196 5.196 5.212 -0.016 RESID 489 (D): C 175.441 175.441 174.676 0.765 RESID 489 (D): CA 53.345 53.345 54.116 -0.771 RESID 489 (D): CB 41.968 41.968 43.659 -1.691 RESID 489 (D): H 9.795 9.795 9.088 0.707 RESID 490 (S): N 117.314 117.314 117.461 -0.147 RESID 490 (S): HA 5.084 5.084 4.557 0.527 RESID 490 (S): C 175.277 175.277 173.379 1.898 RESID 490 (S): CA 56.099 56.099 56.413 -0.314 RESID 490 (S): CB 66.550 66.550 66.133 0.417 RESID 490 (S): H 9.238 9.238 8.071 1.167 RESID 491 (N): N 122.911 122.911 120.878 2.033 RESID 491 (N): HA 4.367 4.367 4.178 0.189 RESID 491 (N): C 176.857 176.857 174.631 2.226 RESID 491 (N): CA 53.192 53.192 53.989 -0.796 RESID 491 (N): CB 35.574 35.574 36.711 -1.137 RESID 491 (N): H 8.536 8.536 8.429 0.107 RESID 492 (N): N 116.146 116.146 115.797 0.349 RESID 492 (N): HA 4.385 4.385 4.455 -0.070 RESID 492 (N): C 176.335 176.335 174.047 2.288 RESID 492 (N): CA 54.488 54.488 55.173 -0.685 RESID 492 (N): CB 37.331 37.331 38.209 -0.878 RESID 492 (N): H 9.086 9.086 8.808 0.278 RESID 493 (T): N 110.420 110.420 110.758 -0.338 RESID 493 (T): HA 3.779 3.779 4.349 -0.570 RESID 493 (T): C 173.194 173.194 172.744 0.450 RESID 493 (T): CA 65.027 65.027 62.330 2.697 RESID 493 (T): CB 69.730 69.730 68.999 0.731 RESID 493 (T): H 7.782 7.782 7.729 0.053 RESID 494 (K): N 121.968 121.968 119.703 2.265 RESID 494 (K): HA 4.067 4.067 4.473 -0.406 RESID 494 (K): C 177.470 177.470 175.376 2.094 RESID 494 (K): CA 58.009 58.009 55.814 2.195 RESID 494 (K): CB 32.586 32.586 34.272 -1.686 RESID 494 (K): H 7.652 7.652 8.002 -0.350 RESID 495 (N): N 108.525 108.525 116.327 -7.802 RESID 495 (N): HA 3.930 3.930 4.738 -0.808 RESID 495 (N): C 172.085 172.085 173.245 -1.160 RESID 495 (N): CA 54.413 54.413 53.060 1.353 RESID 495 (N): CB 39.048 39.048 40.175 -1.127 RESID 495 (N): H 8.197 8.197 7.925 0.272 RESID 496 (Y): N 118.076 118.076 119.374 -1.298 RESID 496 (Y): HA 4.793 4.793 4.629 0.164 RESID 496 (Y): C 175.074 175.074 175.530 -0.456 RESID 496 (Y): CA 57.671 57.671 58.029 -0.358 RESID 496 (Y): CB 41.785 41.785 40.452 1.333 RESID 496 (Y): H 9.133 9.133 8.847 0.286 RESID 497 (S): N 116.400 116.400 116.759 -0.359 RESID 497 (S): HA 5.345 5.345 5.191 0.154 RESID 497 (S): C 173.130 173.130 173.088 0.042 RESID 497 (S): CA 57.191 57.191 56.817 0.374 RESID 497 (S): CB 64.293 64.293 64.230 0.063 RESID 497 (S): H 8.204 8.204 8.120 0.084 RESID 498 (F): N 123.023 123.023 125.366 -2.343 RESID 498 (F): HA 4.810 4.810 4.920 -0.110 RESID 498 (F): C 175.275 175.275 174.395 0.880 RESID 498 (F): CA 57.007 57.007 56.535 0.472 RESID 498 (F): CB 42.989 42.989 43.146 -0.157 RESID 498 (F): H 9.054 9.054 9.620 -0.566 RESID 499 (S): N 117.002 117.002 116.621 0.381 RESID 499 (S): HA 4.997 4.997 4.848 0.149 RESID 499 (S): C 173.356 173.356 174.853 -1.497 RESID 499 (S): CA 57.357 57.357 57.067 0.290 RESID 499 (S): CB 65.301 65.301 64.625 0.676 RESID 499 (S): H 8.804 8.804 8.381 0.423 RESID 500 (T): N 112.529 112.529 115.262 -2.733 RESID 500 (T): HA 3.820 3.820 3.886 -0.066 RESID 500 (T): C 174.378 174.378 175.195 -0.817 RESID 500 (T): CA 64.220 64.220 63.532 0.688 RESID 500 (T): CB 69.475 69.475 68.937 0.538 RESID 500 (T): H 7.559 7.559 8.336 -0.777 RESID 501 (G): N 112.234 112.234 114.830 -2.596 RESID 501 (G): C 174.342 174.342 172.284 2.058 RESID 501 (G): CA 43.795 43.795 44.705 -0.910 RESID 501 (G): H 8.409 8.409 8.480 -0.071 RESID 502 (T): N 120.411 120.411 118.395 2.016 RESID 502 (T): HA 5.487 5.487 5.283 0.204 RESID 502 (T): C 174.798 174.798 173.563 1.235 RESID 502 (T): CA 62.497 62.497 60.688 1.810 RESID 502 (T): CB 69.978 69.978 71.656 -1.678 RESID 502 (T): H 8.729 8.729 8.105 0.624 RESID 503 (S): N 123.023 123.023 121.101 1.922 RESID 503 (S): HA 5.409 5.409 5.166 0.243 RESID 503 (S): C 171.976 171.976 173.453 -1.477 RESID 503 (S): CA 58.675 58.675 56.888 1.787 RESID 503 (S): CB 67.607 67.607 66.768 0.839 RESID 503 (S): H 9.121 9.121 9.241 -0.120 RESID 504 (T): N 118.388 118.388 118.785 -0.397 RESID 504 (T): HA 5.241 5.241 5.196 0.045 RESID 504 (T): C 172.930 172.930 172.913 0.017 RESID 504 (T): CA 62.672 62.672 62.564 0.108 RESID 504 (T): CB 70.641 70.641 71.207 -0.566 RESID 504 (T): H 9.445 9.445 8.725 0.720 RESID 505 (Y): N 129.195 129.195 128.682 0.513 RESID 505 (Y): HA 5.109 5.109 5.483 -0.374 RESID 505 (Y): C 173.063 173.063 173.719 -0.656 RESID 505 (Y): CA 57.280 57.280 55.963 1.317 RESID 505 (Y): CB 41.660 41.660 42.183 -0.523 RESID 505 (Y): H 9.858 9.858 9.774 0.084 RESID 506 (T): N 124.861 124.861 123.337 1.524 RESID 506 (T): HA 4.288 4.288 4.941 -0.653 RESID 506 (T): C 171.472 171.472 172.003 -0.531 RESID 506 (T): CA 58.917 58.917 59.279 -0.362 RESID 506 (T): CB 70.055 70.055 71.206 -1.151 RESID 506 (T): H 7.906 7.906 8.836 -0.930 RESID 507 (P): HA 4.006 4.006 4.776 -0.770 RESID 507 (P): C 176.975 176.975 177.287 -0.312 RESID 507 (P): CA 62.998 62.998 62.520 0.478 RESID 507 (P): CB 32.374 32.374 33.116 -0.742 RESID 508 (G): N 108.823 108.823 109.983 -1.160 RESID 508 (G): C 173.757 173.757 173.709 0.048 RESID 508 (G): CA 44.078 44.078 44.250 -0.172 RESID 508 (G): H 8.294 8.294 8.465 -0.171 RESID 509 (N): N 117.850 117.850 118.481 -0.631 RESID 509 (N): HA 4.723 4.723 4.742 -0.019 RESID 509 (N): C 176.078 176.078 175.070 1.008 RESID 509 (N): CA 52.906 52.906 53.910 -1.004 RESID 509 (N): CB 39.922 39.922 39.313 0.609 RESID 509 (N): H 8.434 8.434 7.976 0.458 RESID 510 (S): N 114.973 114.973 117.856 -2.883 RESID 510 (S): HA 4.133 4.133 4.108 0.025 RESID 510 (S): C 174.773 174.773 175.835 -1.062 RESID 510 (S): CA 58.662 58.662 60.647 -1.984 RESID 510 (S): CB 62.209 62.209 62.584 -0.375 RESID 510 (S): H 8.819 8.819 8.737 0.082 RESID 511 (G): N 108.552 108.552 110.240 -1.688 RESID 511 (G): C 174.613 174.613 174.465 0.148 RESID 511 (G): CA 45.263 45.263 46.124 -0.861 RESID 511 (G): H 8.472 8.472 8.374 0.098 RESID 512 (N): N 119.035 119.035 117.623 1.412 RESID 512 (N): HA 4.770 4.770 4.883 -0.113 RESID 512 (N): C 174.627 174.627 173.831 0.796 RESID 512 (N): CA 52.833 52.833 52.496 0.337 RESID 512 (N): CB 39.771 39.771 41.245 -1.474 RESID 512 (N): H 7.985 7.985 7.694 0.291 RESID 513 (A): N 123.854 123.854 123.110 0.744 RESID 513 (A): HA 4.604 4.604 4.571 0.033 RESID 513 (A): C 178.511 178.511 176.962 1.549 RESID 513 (A): CA 52.699 52.699 51.931 0.768 RESID 513 (A): CB 20.408 20.408 19.467 0.941 RESID 513 (A): H 8.442 8.442 8.774 -0.332 RESID 514 (G): N 108.880 108.880 112.012 -3.132 RESID 514 (G): C 173.104 173.104 174.175 -1.071 RESID 514 (G): CA 44.895 44.895 45.688 -0.793 RESID 514 (G): H 8.353 8.353 8.441 -0.088 RESID 515 (T): N 110.444 110.444 116.794 -6.350 RESID 515 (T): HA 4.504 4.504 4.473 0.031 RESID 515 (T): C 173.214 173.214 173.960 -0.746 RESID 515 (T): CA 60.947 60.947 61.287 -0.340 RESID 515 (T): CB 72.111 72.111 70.652 1.459 RESID 515 (T): H 7.839 7.839 8.529 -0.690 RESID 516 (I): N 126.770 126.770 124.339 2.431 RESID 516 (I): HA 4.971 4.971 5.123 -0.152 RESID 516 (I): C 176.061 176.061 175.905 0.156 RESID 516 (I): CA 61.045 61.045 59.690 1.355 RESID 516 (I): CB 40.742 40.742 41.492 -0.750 RESID 516 (I): H 8.733 8.733 8.261 0.472 RESID 517 (T): N 121.307 121.307 120.119 1.188 RESID 517 (T): HA 4.693 4.693 4.698 -0.005 RESID 517 (T): C 173.622 173.622 173.540 0.082 RESID 517 (T): CA 59.692 59.692 59.834 -0.141 RESID 517 (T): CB 71.290 71.290 71.233 0.057 RESID 517 (T): H 9.270 9.270 8.950 0.320 RESID 518 (S): N 118.544 118.544 116.998 1.546 RESID 518 (S): HA 4.548 4.548 4.606 -0.058 RESID 518 (S): C 175.405 175.405 174.069 1.336 RESID 518 (S): CA 59.662 59.662 57.656 2.006 RESID 518 (S): CB 63.836 63.836 62.696 1.140 RESID 518 (S): H 8.667 8.667 8.620 0.047 RESID 519 (G): N 113.982 113.982 110.938 3.044 RESID 519 (G): C 171.714 171.714 172.811 -1.097 RESID 519 (G): CA 44.073 44.073 44.589 -0.516 RESID 519 (G): H 8.443 8.443 7.805 0.638 RESID 520 (A): N 120.741 120.741 125.661 -4.920 RESID 520 (A): HA 3.607 3.607 4.529 -0.922 RESID 520 (A): CA 49.463 49.463 50.981 -1.518 RESID 520 (A): CB 18.131 18.131 19.360 -1.228 RESID 520 (A): H 7.908 7.908 8.216 -0.308 RESID 521 (P): HA 4.042 4.042 4.365 -0.323 RESID 521 (P): C 175.467 175.467 176.316 -0.849 RESID 521 (P): CA 62.698 62.698 62.715 -0.017 RESID 521 (P): CB 31.864 31.864 32.324 -0.460 RESID 522 (A): N 122.930 122.930 125.655 -2.725 RESID 522 (A): HA 4.113 4.113 4.429 -0.316 RESID 522 (A): C 177.009 177.009 177.727 -0.718 RESID 522 (A): CA 51.956 51.956 51.493 0.463 RESID 522 (A): CB 19.689 19.689 18.097 1.592 RESID 522 (A): H 7.993 7.993 8.360 -0.367 N HA C CA CB H RESID 422 (T): -0.023 -0.205 1.713 -1.010 0.795 -0.060 RESID 423 (G): -1.884 ----- 1.318 -0.536 ----- 0.448 RESID 424 (N): 2.431 -0.355 1.106 0.717 -3.651 0.633 RESID 425 (K): -2.149 0.595 1.644 -1.072 -0.073 -0.096 RESID 426 (V): -2.718 -0.481 0.019 0.682 -0.677 -0.104 RESID 427 (T): 1.654 -0.004 -0.185 -0.037 -0.899 -0.249 RESID 428 (I): 0.754 -0.241 1.052 -0.531 1.548 -0.648 RESID 429 (Y): ----- -0.218 -0.601 2.913 1.014 -0.229 RESID 430 (Y): -0.073 -0.610 -0.797 1.546 0.938 0.744 RESID 431 (K): 5.837 1.035 -1.755 0.444 0.755 0.651 RESID 432 (K): -1.328 -0.163 3.895 -4.077 -0.604 ----- RESID 433 (G): 0.278 ----- -0.073 1.125 ----- -0.961 RESID 434 (F): 2.638 0.149 1.233 -2.127 -1.333 0.505 RESID 435 (N): 2.744 -0.228 1.870 2.473 1.460 -0.211 RESID 436 (S): -4.274 -0.051 -0.489 -2.324 -0.042 -0.044 RESID 437 (P): ----- 0.253 0.378 0.446 0.325 ----- RESID 438 (Y): 2.394 0.053 -0.241 -0.574 0.099 0.373 RESID 439 (I): -2.953 0.291 -2.908 -0.561 0.404 0.193 RESID 440 (H): 2.853 0.495 1.630 -0.467 4.115 0.325 RESID 441 (Y): -0.342 0.388 0.312 1.477 1.022 0.491 RESID 442 (R): -3.819 -0.027 ----- -0.613 -1.134 -0.649 RESID 443 (P): ----- 0.001 0.255 0.283 -0.075 ----- RESID 444 (A): -0.396 -0.014 1.857 0.836 0.562 0.010 RESID 445 (G): 1.856 ----- 0.429 1.062 ----- 0.509 RESID 446 (G): 0.915 ----- 0.588 0.144 ----- -0.062 RESID 447 (S): 2.582 0.113 0.356 -0.187 -0.318 0.352 RESID 448 (W): 1.425 0.026 1.629 0.327 0.220 -0.192 RESID 449 (T): -4.443 -0.438 0.754 -0.053 0.911 -0.438 RESID 450 (A): -1.413 0.176 1.925 0.030 -0.174 -0.063 RESID 451 (A): 2.826 -0.368 0.070 1.587 -2.192 0.917 RESID 452 (P): ----- -0.425 -3.484 1.229 1.243 ----- RESID 453 (G): -0.151 ----- 0.272 -2.210 ----- 0.858 RESID 454 (V): 4.393 -0.121 -0.243 0.979 -0.601 0.939 RESID 455 (K): -0.075 -1.161 0.035 0.630 0.554 -0.054 RESID 456 (M): -2.529 0.096 -0.792 -1.288 2.713 -0.199 RESID 457 (Q): -0.877 0.294 0.015 -1.320 1.526 -0.181 RESID 458 (D): 2.937 0.018 1.602 2.148 -0.720 0.325 RESID 459 (A): -2.629 -0.353 -2.642 0.295 1.587 -0.464 RESID 460 (E): -7.079 0.315 -3.511 -0.588 -1.969 1.434 RESID 461 (I): -0.155 0.736 -1.026 -4.927 1.726 -1.290 RESID 462 (S): 9.437 -0.209 2.184 1.903 0.191 1.049 RESID 463 (G): 3.650 ----- 0.467 -0.800 ----- 0.546 RESID 464 (Y): -3.650 0.977 2.231 -0.233 -0.695 -0.290 RESID 465 (A): 5.875 -0.152 0.445 0.699 2.126 0.758 RESID 466 (K): -0.579 0.565 -0.793 0.097 0.751 1.113 RESID 467 (I): -0.753 -0.101 -1.908 -0.191 -0.362 -0.671 RESID 468 (T): -2.576 -0.161 -0.129 1.113 0.828 -0.255 RESID 469 (V): 1.494 0.030 -0.228 -0.407 -0.506 0.240 RESID 470 (D): 1.518 0.142 0.651 -1.132 -0.087 -0.041 RESID 471 (I): 2.738 -0.020 0.595 0.143 -1.693 0.610 RESID 472 (G): 3.569 ----- 0.153 0.862 ----- 0.510 RESID 473 (S): 3.428 0.419 1.745 -1.559 0.597 -0.003 RESID 474 (A): 1.836 -0.247 -0.250 1.150 -0.046 -0.216 RESID 475 (S): -6.027 0.140 -0.292 -1.665 1.063 0.050 RESID 476 (Q): 1.307 0.241 -0.326 -0.761 -0.001 -0.312 RESID 477 (L): 0.173 -0.385 -0.419 -0.190 1.119 -0.126 RESID 478 (E): 1.314 -0.495 0.412 -0.428 -0.876 -0.445 RESID 479 (A): -3.311 -0.032 -0.284 0.079 1.315 0.209 RESID 480 (A): 0.040 -0.573 -0.112 0.615 0.337 0.072 RESID 481 (F): -2.805 1.117 1.894 1.469 1.104 -0.452 RESID 482 (N): -5.793 0.717 -1.726 1.700 -0.290 0.823 RESID 483 (D): -2.570 0.103 -0.158 -1.188 0.910 -0.649 RESID 484 (G): 1.854 ----- -1.279 -0.496 ----- 0.833 RESID 485 (N): 2.639 0.075 -1.452 -1.782 0.207 -0.085 RESID 486 (N): 1.845 -0.534 0.512 0.662 -1.222 0.498 RESID 487 (N): -2.641 0.176 -0.556 -0.487 0.028 -0.607 RESID 488 (W): -2.560 -0.112 0.343 1.486 0.427 0.386 RESID 489 (D): 2.743 -0.016 0.765 -0.771 -1.691 0.707 RESID 490 (S): -0.147 0.527 1.898 -0.314 0.417 1.167 RESID 491 (N): 2.033 0.189 2.226 -0.796 -1.137 0.107 RESID 492 (N): 0.349 -0.070 2.288 -0.685 -0.878 0.278 RESID 493 (T): -0.338 -0.570 0.450 2.697 0.731 0.053 RESID 494 (K): 2.265 -0.406 2.094 2.195 -1.686 -0.350 RESID 495 (N): -7.802 -0.808 -1.160 1.353 -1.127 0.272 RESID 496 (Y): -1.298 0.164 -0.456 -0.358 1.333 0.286 RESID 497 (S): -0.359 0.154 0.042 0.374 0.063 0.084 RESID 498 (F): -2.343 -0.110 0.880 0.472 -0.157 -0.566 RESID 499 (S): 0.381 0.149 -1.497 0.290 0.676 0.423 RESID 500 (T): -2.733 -0.066 -0.817 0.688 0.538 -0.777 RESID 501 (G): -2.596 ----- 2.058 -0.910 ----- -0.071 RESID 502 (T): 2.016 0.204 1.235 1.810 -1.678 0.624 RESID 503 (S): 1.922 0.243 -1.477 1.787 0.839 -0.120 RESID 504 (T): -0.397 0.045 0.017 0.108 -0.566 0.720 RESID 505 (Y): 0.513 -0.374 -0.656 1.317 -0.523 0.084 RESID 506 (T): 1.524 -0.653 -0.531 -0.362 -1.151 -0.930 RESID 507 (P): ----- -0.770 -0.312 0.478 -0.742 ----- RESID 508 (G): -1.160 ----- 0.048 -0.172 ----- -0.171 RESID 509 (N): -0.631 -0.019 1.008 -1.004 0.609 0.458 RESID 510 (S): -2.883 0.025 -1.062 -1.984 -0.375 0.082 RESID 511 (G): -1.688 ----- 0.148 -0.861 ----- 0.098 RESID 512 (N): 1.412 -0.113 0.796 0.337 -1.474 0.291 RESID 513 (A): 0.744 0.033 1.549 0.768 0.941 -0.332 RESID 514 (G): -3.132 ----- -1.071 -0.793 ----- -0.088 RESID 515 (T): -6.350 0.031 -0.746 -0.340 1.459 -0.690 RESID 516 (I): 2.431 -0.152 0.156 1.355 -0.750 0.472 RESID 517 (T): 1.188 -0.005 0.082 -0.141 0.057 0.320 RESID 518 (S): 1.546 -0.058 1.336 2.006 1.140 0.047 RESID 519 (G): 3.044 ----- -1.097 -0.516 ----- 0.638 RESID 520 (A): -4.920 -0.922 ----- -1.518 -1.228 -0.308 RESID 521 (P): ----- -0.323 -0.849 -0.017 -0.460 ----- RESID 522 (A): -2.725 -0.316 -0.718 0.463 1.592 -0.367 DATA CS_STAT_INFO N RMS: 2.930 ppm Count: 95 Average Difference: 0.092 +/- 2.945 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 114 Average Difference: 0.004 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.294 ppm Count: 100 Average Difference: -0.163 +/- 1.290 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 102 Average Difference: -0.045 +/- 1.290 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 88 Average Difference: -0.103 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 95 Average Difference: -0.100 +/- 0.518 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 173.663 0.504 RESID 421 (G): CA 45.259 45.259 44.453 0.805 RESID 422 (T): N 113.380 113.380 115.883 -2.503 RESID 422 (T): HA 4.348 4.348 5.206 -0.858 RESID 422 (T): C 174.773 174.773 175.158 -0.385 RESID 422 (T): CA 61.357 61.357 59.502 1.855 RESID 422 (T): CB 69.791 69.791 70.235 -0.444 RESID 422 (T): H 8.099 8.099 8.061 0.038 RESID 423 (G): N 113.124 113.124 111.720 1.404 RESID 423 (G): C 173.909 173.909 173.153 0.756 RESID 423 (G): CA 45.058 45.058 45.515 -0.457 RESID 423 (G): H 8.770 8.770 9.165 -0.395 RESID 424 (N): N 121.226 121.226 121.251 -0.025 RESID 424 (N): HA 4.574 4.574 4.771 -0.197 RESID 424 (N): C 174.450 174.450 174.361 0.089 RESID 424 (N): CA 53.237 53.237 53.245 -0.008 RESID 424 (N): CB 38.520 38.520 39.650 -1.129 RESID 424 (N): H 8.988 8.988 8.529 0.459 RESID 425 (K): N 119.587 119.587 120.270 -0.683 RESID 425 (K): HA 5.129 5.129 4.478 0.651 RESID 425 (K): C 176.281 176.281 174.593 1.688 RESID 425 (K): CA 54.394 54.394 55.365 -0.972 RESID 425 (K): CB 35.448 35.448 36.021 -0.573 RESID 425 (K): H 8.354 8.354 8.404 -0.050 RESID 426 (V): N 124.203 124.203 123.194 1.009 RESID 426 (V): HA 4.462 4.462 5.014 -0.552 RESID 426 (V): C 174.564 174.564 175.255 -0.691 RESID 426 (V): CA 61.369 61.369 60.293 1.076 RESID 426 (V): CB 34.432 34.432 33.955 0.477 RESID 426 (V): H 8.774 8.774 8.620 0.154 RESID 427 (T): N 125.363 125.363 124.374 0.989 RESID 427 (T): HA 5.326 5.326 5.359 -0.033 RESID 427 (T): C 173.108 173.108 173.328 -0.220 RESID 427 (T): CA 61.752 61.752 61.915 -0.163 RESID 427 (T): CB 69.860 69.860 70.705 -0.845 RESID 427 (T): H 8.851 8.851 9.153 -0.302 RESID 428 (I): N 127.015 127.015 126.361 0.654 RESID 428 (I): HA 4.656 4.656 4.960 -0.304 RESID 428 (I): C 175.404 175.404 174.408 0.996 RESID 428 (I): CA 59.880 59.880 60.298 -0.418 RESID 428 (I): CB 43.191 43.191 41.856 1.335 RESID 428 (I): H 8.628 8.628 9.166 -0.538 RESID 429 (Y): HA 5.169 5.169 5.480 -0.311 RESID 429 (Y): C 174.161 174.161 175.084 -0.923 RESID 429 (Y): CA 57.251 57.251 54.317 2.934 RESID 429 (Y): CB 40.383 40.383 39.319 1.064 RESID 429 (Y): H 9.069 9.069 9.196 -0.127 RESID 430 (Y): N 125.905 125.905 125.450 0.455 RESID 430 (Y): HA 4.990 4.990 5.656 -0.666 RESID 430 (Y): C 173.359 173.359 174.237 -0.878 RESID 430 (Y): CA 56.630 56.630 55.188 1.442 RESID 430 (Y): CB 42.942 42.942 41.991 0.951 RESID 430 (Y): H 9.500 9.500 9.064 0.436 RESID 431 (K): N 131.688 131.688 125.047 6.641 RESID 431 (K): HA 3.362 3.362 1.870 1.492 RESID 431 (K): C 172.929 172.929 174.427 -1.498 RESID 431 (K): CA 55.867 55.867 54.978 0.889 RESID 431 (K): CB 33.171 33.171 32.184 0.987 RESID 431 (K): H 8.410 8.410 7.564 0.846 RESID 432 (K): N 125.124 125.124 125.890 -0.766 RESID 432 (K): HA 3.872 3.872 4.011 -0.139 RESID 432 (K): C 180.107 180.107 176.260 3.847 RESID 432 (K): CA 52.508 52.508 56.863 -4.355 RESID 432 (K): CB 31.654 31.654 32.275 -0.621 RESID 433 (G): N 112.761 112.761 113.487 -0.726 RESID 433 (G): C 174.180 174.180 174.493 -0.313 RESID 433 (G): CA 46.342 46.342 45.322 1.020 RESID 433 (G): H 7.585 7.585 8.578 -0.993 RESID 434 (F): N 121.529 121.529 119.647 1.882 RESID 434 (F): HA 4.691 4.691 4.708 -0.017 RESID 434 (F): C 175.899 175.899 175.067 0.832 RESID 434 (F): CA 57.157 57.157 59.230 -2.073 RESID 434 (F): CB 38.472 38.472 40.642 -2.170 RESID 434 (F): H 8.454 8.454 8.280 0.174 RESID 435 (N): N 117.583 117.583 113.921 3.662 RESID 435 (N): HA 4.399 4.399 4.674 -0.275 RESID 435 (N): C 176.259 176.259 174.099 2.160 RESID 435 (N): CA 56.521 56.521 54.102 2.419 RESID 435 (N): CB 39.366 39.366 38.149 1.217 RESID 435 (N): H 8.513 8.513 8.949 -0.436 RESID 436 (S): N 112.889 112.889 114.273 -1.384 RESID 436 (S): HA 4.798 4.798 4.830 -0.032 RESID 436 (S): C 171.151 171.151 171.662 -0.511 RESID 436 (S): CA 53.721 53.721 56.516 -2.795 RESID 436 (S): CB 63.834 63.834 63.449 0.385 RESID 436 (S): H 8.315 8.315 8.163 0.152 RESID 437 (P): HA 4.562 4.562 4.311 0.251 RESID 437 (P): C 175.812 175.812 175.434 0.378 RESID 437 (P): CA 62.617 62.617 62.103 0.514 RESID 437 (P): CB 32.774 32.774 32.465 0.309 RESID 438 (Y): N 122.060 122.060 117.166 4.894 RESID 438 (Y): HA 4.830 4.830 4.814 0.016 RESID 438 (Y): C 174.732 174.732 174.800 -0.068 RESID 438 (Y): CA 56.729 56.729 56.928 -0.199 RESID 438 (Y): CB 40.758 40.758 41.444 -0.686 RESID 438 (Y): H 9.072 9.072 8.913 0.159 RESID 439 (I): N 118.018 118.018 120.663 -2.645 RESID 439 (I): HA 4.988 4.988 5.034 -0.046 RESID 439 (I): C 171.341 171.341 174.705 -3.364 RESID 439 (I): CA 58.573 58.573 59.300 -0.727 RESID 439 (I): CB 41.658 41.658 41.237 0.421 RESID 439 (I): H 9.164 9.164 9.048 0.116 RESID 440 (H): N 133.346 133.346 130.393 2.953 RESID 440 (H): HA 5.375 5.375 4.815 0.560 RESID 440 (H): C 174.947 174.947 173.689 1.258 RESID 440 (H): CA 53.801 53.801 54.047 -0.246 RESID 440 (H): CB 35.001 35.001 31.498 3.503 RESID 440 (H): H 8.843 8.843 8.684 0.159 RESID 441 (Y): N 121.863 121.863 123.183 -1.320 RESID 441 (Y): HA 6.057 6.057 6.017 0.040 RESID 441 (Y): C 173.567 173.567 173.524 0.043 RESID 441 (Y): CA 56.693 56.693 54.913 1.780 RESID 441 (Y): CB 42.796 42.796 42.010 0.786 RESID 441 (Y): H 8.231 8.231 7.961 0.270 RESID 442 (R): N 116.788 116.788 120.942 -4.154 RESID 442 (R): HA 4.631 4.631 4.791 -0.160 RESID 442 (R): CA 52.360 52.360 52.918 -0.558 RESID 442 (R): CB 32.314 32.314 33.544 -1.230 RESID 442 (R): H 8.456 8.456 9.163 -0.707 RESID 443 (P): HA 4.507 4.507 4.497 0.010 RESID 443 (P): C 176.258 176.258 175.951 0.307 RESID 443 (P): CA 62.244 62.244 61.971 0.273 RESID 443 (P): CB 32.197 32.197 32.302 -0.105 RESID 444 (A): N 125.666 125.666 125.869 -0.203 RESID 444 (A): HA 3.958 3.958 3.898 0.060 RESID 444 (A): C 179.221 179.221 177.457 1.764 RESID 444 (A): CA 54.180 54.180 53.163 1.018 RESID 444 (A): CB 18.420 18.420 17.838 0.582 RESID 444 (A): H 8.230 8.230 8.218 0.012 RESID 445 (G): N 112.217 112.217 110.277 1.940 RESID 445 (G): C 174.734 174.734 174.357 0.377 RESID 445 (G): CA 45.662 45.662 44.569 1.093 RESID 445 (G): H 8.591 8.591 7.851 0.740 RESID 446 (G): N 109.489 109.489 109.741 -0.252 RESID 446 (G): C 173.379 173.379 172.929 0.450 RESID 446 (G): CA 44.117 44.117 44.279 -0.162 RESID 446 (G): H 8.380 8.380 8.449 -0.069 RESID 447 (S): N 117.275 117.275 114.389 2.886 RESID 447 (S): HA 4.637 4.637 4.605 0.032 RESID 447 (S): C 173.759 173.759 173.421 0.338 RESID 447 (S): CA 57.410 57.410 57.317 0.093 RESID 447 (S): CB 65.022 65.022 65.392 -0.370 RESID 447 (S): H 8.585 8.585 8.175 0.410 RESID 448 (W): N 123.426 123.426 122.279 1.147 RESID 448 (W): HA 4.393 4.393 4.530 -0.137 RESID 448 (W): C 178.997 178.997 177.097 1.900 RESID 448 (W): CA 58.166 58.166 57.975 0.191 RESID 448 (W): CB 30.606 30.606 30.132 0.474 RESID 448 (W): H 8.346 8.346 8.404 -0.058 RESID 449 (T): N 111.168 111.168 115.177 -4.009 RESID 449 (T): HA 3.978 3.978 4.428 -0.450 RESID 449 (T): C 174.707 174.707 173.973 0.734 RESID 449 (T): CA 61.317 61.317 61.499 -0.182 RESID 449 (T): CB 70.526 70.526 69.479 1.047 RESID 449 (T): H 7.888 7.888 8.782 -0.894 RESID 450 (A): N 122.982 122.982 123.867 -0.885 RESID 450 (A): HA 4.399 4.399 4.244 0.155 RESID 450 (A): C 178.443 178.443 176.529 1.914 RESID 450 (A): CA 51.884 51.884 51.497 0.387 RESID 450 (A): CB 18.061 18.061 18.147 -0.086 RESID 450 (A): H 8.383 8.383 8.350 0.033 RESID 451 (A): N 129.780 129.780 127.137 2.643 RESID 451 (A): HA 3.858 3.858 4.130 -0.272 RESID 451 (A): C 175.997 175.997 175.794 0.203 RESID 451 (A): CA 51.811 51.811 50.480 1.331 RESID 451 (A): CB 16.246 16.246 18.582 -2.336 RESID 451 (A): H 8.778 8.778 7.972 0.806 RESID 452 (P): HA 3.844 3.844 4.404 -0.560 RESID 452 (P): C 173.297 173.297 176.867 -3.570 RESID 452 (P): CA 63.732 63.732 62.314 1.418 RESID 452 (P): CB 33.646 33.646 31.960 1.686 RESID 453 (G): N 112.150 112.150 112.198 -0.048 RESID 453 (G): C 174.011 174.011 173.656 0.355 RESID 453 (G): CA 43.995 43.995 45.501 -1.506 RESID 453 (G): H 8.685 8.685 7.595 1.090 RESID 454 (V): N 123.276 123.276 122.303 0.973 RESID 454 (V): HA 4.346 4.346 4.363 -0.017 RESID 454 (V): C 174.782 174.782 175.003 -0.221 RESID 454 (V): CA 60.959 60.959 60.055 0.904 RESID 454 (V): CB 34.857 34.857 35.269 -0.412 RESID 454 (V): H 9.287 9.287 8.485 0.802 RESID 455 (K): N 128.135 128.135 129.329 -1.194 RESID 455 (K): HA 3.061 3.061 3.992 -0.931 RESID 455 (K): C 176.438 176.438 176.221 0.217 RESID 455 (K): CA 57.223 57.223 57.105 0.118 RESID 455 (K): CB 32.619 32.619 31.978 0.641 RESID 455 (K): H 8.443 8.443 8.635 -0.192 RESID 456 (M): N 124.850 124.850 127.822 -2.972 RESID 456 (M): HA 4.207 4.207 4.323 -0.116 RESID 456 (M): C 175.590 175.590 176.254 -0.664 RESID 456 (M): CA 56.409 56.409 57.123 -0.714 RESID 456 (M): CB 34.978 34.978 33.070 1.908 RESID 456 (M): H 8.121 8.121 8.249 -0.128 RESID 457 (Q): N 121.555 121.555 121.273 0.282 RESID 457 (Q): HA 4.393 4.393 4.241 0.152 RESID 457 (Q): C 175.737 175.737 175.796 -0.059 RESID 457 (Q): CA 54.783 54.783 55.575 -0.792 RESID 457 (Q): CB 30.307 30.307 29.089 1.218 RESID 457 (Q): H 8.441 8.441 8.921 -0.480 RESID 458 (D): N 121.629 121.629 119.156 2.473 RESID 458 (D): HA 4.731 4.731 4.675 0.056 RESID 458 (D): C 176.733 176.733 175.309 1.424 RESID 458 (D): CA 56.257 56.257 54.558 1.699 RESID 458 (D): CB 40.358 40.358 40.944 -0.586 RESID 458 (D): H 8.720 8.720 8.455 0.265 RESID 459 (A): N 122.646 122.646 125.198 -2.552 RESID 459 (A): HA 4.292 4.292 4.644 -0.352 RESID 459 (A): C 175.201 175.201 177.800 -2.599 RESID 459 (A): CA 50.556 50.556 50.318 0.238 RESID 459 (A): CB 21.948 21.948 19.884 2.064 RESID 459 (A): H 8.423 8.423 8.896 -0.473 RESID 460 (E): N 120.190 120.190 126.172 -5.982 RESID 460 (E): HA 4.307 4.307 3.940 0.367 RESID 460 (E): C 174.722 174.722 177.696 -2.974 RESID 460 (E): CA 57.519 57.519 58.258 -0.739 RESID 460 (E): CB 27.336 27.336 29.164 -1.828 RESID 460 (E): H 10.341 10.341 8.887 1.454 RESID 461 (I): N 119.473 119.473 118.952 0.521 RESID 461 (I): HA 4.311 4.311 3.620 0.691 RESID 461 (I): C 174.959 174.959 176.264 -1.305 RESID 461 (I): CA 58.966 58.966 63.242 -4.276 RESID 461 (I): CB 39.745 39.745 37.097 2.648 RESID 461 (I): H 6.466 6.466 7.706 -1.240 RESID 462 (S): N 121.292 121.292 110.747 10.545 RESID 462 (S): HA 4.297 4.297 4.409 -0.112 RESID 462 (S): C 175.624 175.624 173.449 2.175 RESID 462 (S): CA 60.112 60.112 58.094 2.018 RESID 462 (S): CB 63.116 63.116 63.040 0.076 RESID 462 (S): H 8.584 8.584 7.654 0.930 RESID 463 (G): N 111.896 111.896 107.795 4.101 RESID 463 (G): C 173.823 173.823 173.235 0.588 RESID 463 (G): CA 44.879 44.879 45.427 -0.548 RESID 463 (G): H 8.623 8.623 7.966 0.657 RESID 464 (Y): N 116.379 116.379 119.806 -3.427 RESID 464 (Y): HA 5.698 5.698 4.771 0.927 RESID 464 (Y): C 175.693 175.693 173.363 2.330 RESID 464 (Y): CA 56.612 56.612 56.529 0.083 RESID 464 (Y): CB 41.924 41.924 42.529 -0.605 RESID 464 (Y): H 7.803 7.803 8.093 -0.290 RESID 465 (A): N 126.206 126.206 120.026 6.180 RESID 465 (A): HA 5.337 5.337 5.513 -0.176 RESID 465 (A): C 176.129 176.129 175.875 0.254 RESID 465 (A): CA 50.456 50.456 49.869 0.587 RESID 465 (A): CB 24.346 24.346 22.363 1.984 RESID 465 (A): H 9.910 9.910 9.242 0.668 RESID 466 (K): N 120.226 120.226 120.066 0.160 RESID 466 (K): HA 5.672 5.672 5.422 0.250 RESID 466 (K): C 173.880 173.880 174.886 -1.006 RESID 466 (K): CA 55.406 55.406 55.295 0.111 RESID 466 (K): CB 37.160 37.160 36.821 0.339 RESID 466 (K): H 9.373 9.373 8.420 0.953 RESID 467 (I): N 120.505 120.505 121.771 -1.266 RESID 467 (I): HA 4.403 4.403 4.546 -0.143 RESID 467 (I): C 171.247 171.247 173.351 -2.104 RESID 467 (I): CA 60.382 60.382 60.852 -0.470 RESID 467 (I): CB 42.534 42.534 42.774 -0.240 RESID 467 (I): H 8.085 8.085 8.840 -0.755 RESID 468 (T): N 122.247 122.247 124.567 -2.320 RESID 468 (T): HA 5.301 5.301 5.381 -0.080 RESID 468 (T): C 173.694 173.694 173.948 -0.254 RESID 468 (T): CA 61.871 61.871 60.909 0.962 RESID 468 (T): CB 70.649 70.649 69.957 0.692 RESID 468 (T): H 7.954 7.954 8.335 -0.381 RESID 469 (V): N 126.076 126.076 125.541 0.535 RESID 469 (V): HA 4.111 4.111 4.031 0.080 RESID 469 (V): C 173.826 173.826 174.112 -0.286 RESID 469 (V): CA 60.199 60.199 60.894 -0.695 RESID 469 (V): CB 35.049 35.049 35.182 -0.133 RESID 469 (V): H 9.242 9.242 9.012 0.230 RESID 470 (D): N 126.346 126.346 125.801 0.545 RESID 470 (D): HA 4.913 4.913 4.774 0.139 RESID 470 (D): C 177.013 177.013 176.338 0.675 RESID 470 (D): CA 53.014 53.014 53.991 -0.977 RESID 470 (D): CB 41.919 41.919 42.126 -0.207 RESID 470 (D): H 8.476 8.476 8.521 -0.045 RESID 471 (I): N 118.935 118.935 117.251 1.684 RESID 471 (I): HA 4.538 4.538 4.562 -0.024 RESID 471 (I): C 176.991 176.991 176.617 0.374 RESID 471 (I): CA 59.992 59.992 60.785 -0.793 RESID 471 (I): CB 38.002 38.002 40.216 -2.214 RESID 471 (I): H 8.728 8.728 8.352 0.376 RESID 472 (G): N 114.498 114.498 110.756 3.742 RESID 472 (G): C 174.971 174.971 175.550 -0.579 RESID 472 (G): CA 47.668 47.668 46.832 0.836 RESID 472 (G): H 9.078 9.078 8.157 0.921 RESID 473 (S): N 120.546 120.546 121.248 -0.702 RESID 473 (S): HA 4.426 4.426 4.707 -0.281 RESID 473 (S): C 174.975 174.975 174.269 0.706 RESID 473 (S): CA 58.417 58.417 58.225 0.192 RESID 473 (S): CB 63.632 63.632 64.034 -0.402 RESID 473 (S): H 8.808 8.808 8.212 0.596 RESID 474 (A): N 125.402 125.402 124.843 0.559 RESID 474 (A): HA 4.366 4.366 4.111 0.255 RESID 474 (A): C 176.116 176.116 177.836 -1.720 RESID 474 (A): CA 52.372 52.372 53.252 -0.880 RESID 474 (A): CB 20.315 20.315 19.128 1.187 RESID 474 (A): H 7.738 7.738 7.527 0.211 RESID 475 (S): N 110.149 110.149 117.138 -6.989 RESID 475 (S): HA 4.539 4.539 4.201 0.338 RESID 475 (S): C 173.662 173.662 174.074 -0.412 RESID 475 (S): CA 58.121 58.121 60.132 -2.011 RESID 475 (S): CB 65.000 65.000 63.638 1.362 RESID 475 (S): H 8.756 8.756 8.744 0.012 RESID 476 (Q): N 117.023 117.023 116.382 0.641 RESID 476 (Q): HA 5.058 5.058 4.742 0.316 RESID 476 (Q): C 173.042 173.042 173.346 -0.304 RESID 476 (Q): CA 54.224 54.224 55.161 -0.937 RESID 476 (Q): CB 33.609 33.609 33.149 0.460 RESID 476 (Q): H 7.139 7.139 7.457 -0.318 RESID 477 (L): N 121.156 121.156 120.749 0.407 RESID 477 (L): HA 4.746 4.746 5.063 -0.317 RESID 477 (L): C 173.922 173.922 174.163 -0.241 RESID 477 (L): CA 53.508 53.508 53.525 -0.017 RESID 477 (L): CB 47.280 47.280 46.194 1.086 RESID 477 (L): H 9.149 9.149 9.307 -0.158 RESID 478 (E): N 126.375 126.375 124.737 1.638 RESID 478 (E): HA 5.356 5.356 5.008 0.348 RESID 478 (E): C 175.481 175.481 175.190 0.291 RESID 478 (E): CA 54.597 54.597 55.257 -0.660 RESID 478 (E): CB 32.759 32.759 32.664 0.095 RESID 478 (E): H 8.558 8.558 9.061 -0.503 RESID 479 (A): N 124.321 124.321 125.929 -1.608 RESID 479 (A): HA 5.792 5.792 5.838 -0.046 RESID 479 (A): C 174.955 174.955 175.244 -0.289 RESID 479 (A): CA 51.141 51.141 50.407 0.734 RESID 479 (A): CB 25.094 25.094 23.827 1.267 RESID 479 (A): H 9.614 9.614 8.364 1.250 RESID 480 (A): N 120.954 120.954 121.955 -1.001 RESID 480 (A): HA 4.794 4.794 4.910 -0.116 RESID 480 (A): C 174.782 174.782 174.998 -0.216 RESID 480 (A): CA 51.257 51.257 51.057 0.200 RESID 480 (A): CB 23.214 23.214 22.548 0.666 RESID 480 (A): H 9.346 9.346 8.839 0.507 RESID 481 (F): N 117.021 117.021 122.880 -5.859 RESID 481 (F): HA 5.884 5.884 5.156 0.728 RESID 481 (F): C 175.044 175.044 173.349 1.695 RESID 481 (F): CA 56.588 56.588 55.120 1.468 RESID 481 (F): CB 43.263 43.263 43.139 0.124 RESID 481 (F): H 8.351 8.351 8.833 -0.482 RESID 482 (N): N 116.362 116.362 122.088 -5.726 RESID 482 (N): HA 5.108 5.108 4.481 0.627 RESID 482 (N): C 172.088 172.088 174.306 -2.218 RESID 482 (N): CA 53.710 53.710 52.130 1.580 RESID 482 (N): CB 41.348 41.348 41.022 0.326 RESID 482 (N): H 9.077 9.077 8.567 0.510 RESID 483 (D): N 118.002 118.002 121.022 -3.020 RESID 483 (D): HA 4.184 4.184 3.946 0.238 RESID 483 (D): C 177.271 177.271 177.443 -0.172 RESID 483 (D): CA 52.301 52.301 54.307 -2.006 RESID 483 (D): CB 40.887 40.887 39.318 1.569 RESID 483 (D): H 7.482 7.482 8.079 -0.597 RESID 484 (G): N 110.602 110.602 108.481 2.121 RESID 484 (G): C 173.156 173.156 174.020 -0.864 RESID 484 (G): CA 45.615 45.615 45.649 -0.034 RESID 484 (G): H 8.696 8.696 7.641 1.055 RESID 485 (N): N 120.867 120.867 119.617 1.250 RESID 485 (N): HA 4.704 4.704 4.579 0.125 RESID 485 (N): C 174.442 174.442 174.904 -0.462 RESID 485 (N): CA 52.311 52.311 55.078 -2.767 RESID 485 (N): CB 39.491 39.491 39.091 0.400 RESID 485 (N): H 8.371 8.371 8.391 -0.020 RESID 486 (N): N 113.518 113.518 114.660 -1.142 RESID 486 (N): HA 4.178 4.178 4.878 -0.700 RESID 486 (N): C 173.845 173.845 173.612 0.233 RESID 486 (N): CA 54.486 54.486 53.014 1.472 RESID 486 (N): CB 38.267 38.267 41.000 -2.733 RESID 486 (N): H 8.700 8.700 8.238 0.462 RESID 487 (N): N 118.464 118.464 119.985 -1.521 RESID 487 (N): HA 5.058 5.058 5.101 -0.043 RESID 487 (N): C 173.449 173.449 173.378 0.071 RESID 487 (N): CA 53.268 53.268 52.709 0.559 RESID 487 (N): CB 38.813 38.813 40.332 -1.519 RESID 487 (N): H 7.975 7.975 8.603 -0.628 RESID 488 (W): N 120.817 120.817 122.550 -1.733 RESID 488 (W): HA 4.822 4.822 4.895 -0.073 RESID 488 (W): C 176.268 176.268 176.128 0.140 RESID 488 (W): CA 57.178 57.178 55.783 1.395 RESID 488 (W): CB 32.331 32.331 31.851 0.480 RESID 488 (W): H 8.771 8.771 8.689 0.082 RESID 489 (D): N 122.179 122.179 120.035 2.144 RESID 489 (D): HA 5.196 5.196 5.061 0.135 RESID 489 (D): C 175.441 175.441 174.543 0.898 RESID 489 (D): CA 53.345 53.345 54.656 -1.311 RESID 489 (D): CB 41.968 41.968 43.343 -1.375 RESID 489 (D): H 9.795 9.795 8.797 0.998 RESID 490 (S): N 117.314 117.314 119.246 -1.932 RESID 490 (S): HA 5.084 5.084 4.193 0.891 RESID 490 (S): C 175.277 175.277 173.932 1.345 RESID 490 (S): CA 56.099 56.099 56.897 -0.798 RESID 490 (S): CB 66.550 66.550 65.817 0.733 RESID 490 (S): H 9.238 9.238 8.282 0.956 RESID 491 (N): N 122.911 122.911 124.808 -1.897 RESID 491 (N): HA 4.367 4.367 4.249 0.118 RESID 491 (N): C 176.857 176.857 175.275 1.582 RESID 491 (N): CA 53.192 53.192 54.470 -1.278 RESID 491 (N): CB 35.574 35.574 37.478 -1.905 RESID 491 (N): H 8.536 8.536 6.922 1.614 RESID 492 (N): N 116.146 116.146 115.319 0.827 RESID 492 (N): HA 4.385 4.385 4.434 -0.049 RESID 492 (N): C 176.335 176.335 174.467 1.868 RESID 492 (N): CA 54.488 54.488 55.945 -1.457 RESID 492 (N): CB 37.331 37.331 37.700 -0.369 RESID 492 (N): H 9.086 9.086 8.508 0.578 RESID 493 (T): N 110.420 110.420 111.739 -1.319 RESID 493 (T): HA 3.779 3.779 4.303 -0.524 RESID 493 (T): C 173.194 173.194 172.821 0.373 RESID 493 (T): CA 65.027 65.027 62.884 2.143 RESID 493 (T): CB 69.730 69.730 68.625 1.105 RESID 493 (T): H 7.782 7.782 8.370 -0.588 RESID 494 (K): N 121.968 121.968 120.100 1.868 RESID 494 (K): HA 4.067 4.067 4.430 -0.363 RESID 494 (K): C 177.470 177.470 174.547 2.923 RESID 494 (K): CA 58.009 58.009 56.150 1.859 RESID 494 (K): CB 32.586 32.586 35.522 -2.936 RESID 494 (K): H 7.652 7.652 8.561 -0.909 RESID 495 (N): N 108.525 108.525 115.175 -6.650 RESID 495 (N): HA 3.930 3.930 4.520 -0.590 RESID 495 (N): C 172.085 172.085 173.432 -1.347 RESID 495 (N): CA 54.413 54.413 53.222 1.191 RESID 495 (N): CB 39.048 39.048 39.606 -0.558 RESID 495 (N): H 8.197 8.197 7.793 0.404 RESID 496 (Y): N 118.076 118.076 122.240 -4.164 RESID 496 (Y): HA 4.793 4.793 4.576 0.217 RESID 496 (Y): C 175.074 175.074 174.897 0.177 RESID 496 (Y): CA 57.671 57.671 57.756 -0.085 RESID 496 (Y): CB 41.785 41.785 40.259 1.526 RESID 496 (Y): H 9.133 9.133 8.439 0.694 RESID 497 (S): N 116.400 116.400 115.439 0.961 RESID 497 (S): HA 5.345 5.345 4.655 0.690 RESID 497 (S): C 173.130 173.130 172.923 0.207 RESID 497 (S): CA 57.191 57.191 56.444 0.747 RESID 497 (S): CB 64.293 64.293 64.235 0.058 RESID 497 (S): H 8.204 8.204 8.267 -0.063 RESID 498 (F): N 123.023 123.023 125.512 -2.489 RESID 498 (F): HA 4.810 4.810 4.937 -0.127 RESID 498 (F): C 175.275 175.275 174.431 0.844 RESID 498 (F): CA 57.007 57.007 55.978 1.029 RESID 498 (F): CB 42.989 42.989 43.378 -0.389 RESID 498 (F): H 9.054 9.054 9.122 -0.068 RESID 499 (S): N 117.002 117.002 116.995 0.007 RESID 499 (S): HA 4.997 4.997 4.825 0.172 RESID 499 (S): C 173.356 173.356 174.947 -1.591 RESID 499 (S): CA 57.357 57.357 57.588 -0.231 RESID 499 (S): CB 65.301 65.301 64.639 0.662 RESID 499 (S): H 8.804 8.804 8.871 -0.067 RESID 500 (T): N 112.529 112.529 114.531 -2.002 RESID 500 (T): HA 3.820 3.820 3.971 -0.151 RESID 500 (T): C 174.378 174.378 175.020 -0.642 RESID 500 (T): CA 64.220 64.220 63.702 0.518 RESID 500 (T): CB 69.475 69.475 68.724 0.751 RESID 500 (T): H 7.559 7.559 8.426 -0.867 RESID 501 (G): N 112.234 112.234 113.483 -1.249 RESID 501 (G): C 174.342 174.342 172.003 2.339 RESID 501 (G): CA 43.795 43.795 44.608 -0.813 RESID 501 (G): H 8.409 8.409 8.307 0.102 RESID 502 (T): N 120.411 120.411 117.276 3.135 RESID 502 (T): HA 5.487 5.487 5.175 0.312 RESID 502 (T): C 174.798 174.798 173.088 1.710 RESID 502 (T): CA 62.497 62.497 61.060 1.437 RESID 502 (T): CB 69.978 69.978 71.141 -1.164 RESID 502 (T): H 8.729 8.729 8.130 0.599 RESID 503 (S): N 123.023 123.023 120.548 2.475 RESID 503 (S): HA 5.409 5.409 5.122 0.287 RESID 503 (S): C 171.976 171.976 173.007 -1.031 RESID 503 (S): CA 58.675 58.675 56.444 2.231 RESID 503 (S): CB 67.607 67.607 65.927 1.680 RESID 503 (S): H 9.121 9.121 9.089 0.032 RESID 504 (T): N 118.388 118.388 118.601 -0.213 RESID 504 (T): HA 5.241 5.241 5.171 0.070 RESID 504 (T): C 172.930 172.930 172.763 0.167 RESID 504 (T): CA 62.672 62.672 61.679 0.993 RESID 504 (T): CB 70.641 70.641 71.251 -0.610 RESID 504 (T): H 9.445 9.445 8.560 0.885 RESID 505 (Y): N 129.195 129.195 128.638 0.557 RESID 505 (Y): HA 5.109 5.109 5.503 -0.394 RESID 505 (Y): C 173.063 173.063 173.719 -0.656 RESID 505 (Y): CA 57.280 57.280 55.571 1.709 RESID 505 (Y): CB 41.660 41.660 42.026 -0.366 RESID 505 (Y): H 9.858 9.858 9.636 0.222 RESID 506 (T): N 124.861 124.861 123.097 1.764 RESID 506 (T): HA 4.288 4.288 4.646 -0.358 RESID 506 (T): C 171.472 171.472 171.629 -0.157 RESID 506 (T): CA 58.917 58.917 58.495 0.422 RESID 506 (T): CB 70.055 70.055 71.167 -1.112 RESID 506 (T): H 7.906 7.906 8.857 -0.951 RESID 507 (P): HA 4.006 4.006 4.460 -0.454 RESID 507 (P): C 176.975 176.975 176.604 0.371 RESID 507 (P): CA 62.998 62.998 62.395 0.603 RESID 507 (P): CB 32.374 32.374 32.673 -0.299 RESID 508 (G): N 108.823 108.823 109.557 -0.734 RESID 508 (G): C 173.757 173.757 173.454 0.303 RESID 508 (G): CA 44.078 44.078 44.435 -0.357 RESID 508 (G): H 8.294 8.294 8.366 -0.072 RESID 509 (N): N 117.850 117.850 117.526 0.324 RESID 509 (N): HA 4.723 4.723 4.695 0.028 RESID 509 (N): C 176.078 176.078 175.049 1.029 RESID 509 (N): CA 52.906 52.906 54.118 -1.212 RESID 509 (N): CB 39.922 39.922 39.075 0.848 RESID 509 (N): H 8.434 8.434 7.847 0.587 RESID 510 (S): N 114.973 114.973 118.966 -3.993 RESID 510 (S): HA 4.133 4.133 4.128 0.005 RESID 510 (S): C 174.773 174.773 175.928 -1.155 RESID 510 (S): CA 58.662 58.662 60.240 -1.578 RESID 510 (S): CB 62.209 62.209 62.430 -0.221 RESID 510 (S): H 8.819 8.819 8.700 0.119 RESID 511 (G): N 108.552 108.552 111.782 -3.230 RESID 511 (G): C 174.613 174.613 174.357 0.256 RESID 511 (G): CA 45.263 45.263 45.638 -0.375 RESID 511 (G): H 8.472 8.472 8.508 -0.036 RESID 512 (N): N 119.035 119.035 119.473 -0.438 RESID 512 (N): HA 4.770 4.770 4.853 -0.083 RESID 512 (N): C 174.627 174.627 173.867 0.760 RESID 512 (N): CA 52.833 52.833 52.787 0.046 RESID 512 (N): CB 39.771 39.771 40.713 -0.942 RESID 512 (N): H 7.985 7.985 7.518 0.467 RESID 513 (A): N 123.854 123.854 123.515 0.339 RESID 513 (A): HA 4.604 4.604 4.559 0.045 RESID 513 (A): C 178.511 178.511 177.034 1.477 RESID 513 (A): CA 52.699 52.699 52.013 0.686 RESID 513 (A): CB 20.408 20.408 19.593 0.815 RESID 513 (A): H 8.442 8.442 8.698 -0.256 RESID 514 (G): N 108.880 108.880 111.980 -3.100 RESID 514 (G): C 173.104 173.104 174.492 -1.388 RESID 514 (G): CA 44.895 44.895 45.947 -1.052 RESID 514 (G): H 8.353 8.353 8.465 -0.112 RESID 515 (T): N 110.444 110.444 116.803 -6.359 RESID 515 (T): HA 4.504 4.504 4.615 -0.111 RESID 515 (T): C 173.214 173.214 174.128 -0.914 RESID 515 (T): CA 60.947 60.947 61.492 -0.545 RESID 515 (T): CB 72.111 72.111 70.727 1.384 RESID 515 (T): H 7.839 7.839 8.418 -0.579 RESID 516 (I): N 126.770 126.770 125.100 1.670 RESID 516 (I): HA 4.971 4.971 5.320 -0.349 RESID 516 (I): C 176.061 176.061 175.737 0.324 RESID 516 (I): CA 61.045 61.045 59.830 1.215 RESID 516 (I): CB 40.742 40.742 41.154 -0.412 RESID 516 (I): H 8.733 8.733 8.542 0.191 RESID 517 (T): N 121.307 121.307 120.040 1.267 RESID 517 (T): HA 4.693 4.693 4.700 -0.007 RESID 517 (T): C 173.622 173.622 173.456 0.166 RESID 517 (T): CA 59.692 59.692 60.155 -0.463 RESID 517 (T): CB 71.290 71.290 70.914 0.376 RESID 517 (T): H 9.270 9.270 8.993 0.277 RESID 518 (S): N 118.544 118.544 119.307 -0.763 RESID 518 (S): HA 4.548 4.548 4.532 0.016 RESID 518 (S): C 175.405 175.405 173.788 1.617 RESID 518 (S): CA 59.662 59.662 58.238 1.424 RESID 518 (S): CB 63.836 63.836 62.687 1.149 RESID 518 (S): H 8.667 8.667 8.616 0.051 RESID 519 (G): N 113.982 113.982 111.268 2.714 RESID 519 (G): C 171.714 171.714 172.903 -1.189 RESID 519 (G): CA 44.073 44.073 44.312 -0.239 RESID 519 (G): H 8.443 8.443 7.494 0.949 RESID 520 (A): N 120.741 120.741 125.681 -4.940 RESID 520 (A): HA 3.607 3.607 4.663 -1.056 RESID 520 (A): CA 49.463 49.463 50.834 -1.371 RESID 520 (A): CB 18.131 18.131 19.031 -0.900 RESID 520 (A): H 7.908 7.908 8.283 -0.375 RESID 521 (P): HA 4.042 4.042 4.361 -0.319 RESID 521 (P): C 175.467 175.467 176.359 -0.892 RESID 521 (P): CA 62.698 62.698 62.736 -0.038 RESID 521 (P): CB 31.864 31.864 32.260 -0.396 RESID 522 (A): N 122.930 122.930 126.234 -3.304 RESID 522 (A): HA 4.113 4.113 4.513 -0.400 RESID 522 (A): C 177.009 177.009 178.189 -1.180 RESID 522 (A): CA 51.956 51.956 51.527 0.429 RESID 522 (A): CB 19.689 19.689 18.355 1.334 RESID 522 (A): H 7.993 7.993 8.378 -0.385 N HA C CA CB H RESID 422 (T): -2.503 -0.858 -0.385 1.855 -0.444 0.038 RESID 423 (G): 1.404 ----- 0.756 -0.457 ----- -0.395 RESID 424 (N): -0.025 -0.197 0.089 -0.008 -1.129 0.459 RESID 425 (K): -0.683 0.651 1.688 -0.972 -0.573 -0.050 RESID 426 (V): 1.009 -0.552 -0.691 1.076 0.477 0.154 RESID 427 (T): 0.989 -0.033 -0.220 -0.163 -0.845 -0.302 RESID 428 (I): 0.654 -0.304 0.996 -0.418 1.335 -0.538 RESID 429 (Y): ----- -0.311 -0.923 2.934 1.064 -0.127 RESID 430 (Y): 0.455 -0.666 -0.878 1.442 0.951 0.436 RESID 431 (K): 6.641 1.492 -1.498 0.889 0.987 0.846 RESID 432 (K): -0.766 -0.139 3.847 -4.355 -0.621 ----- RESID 433 (G): -0.726 ----- -0.313 1.020 ----- -0.993 RESID 434 (F): 1.882 -0.017 0.832 -2.073 -2.170 0.174 RESID 435 (N): 3.662 -0.275 2.160 2.419 1.217 -0.436 RESID 436 (S): -1.384 -0.032 -0.511 -2.795 0.385 0.152 RESID 437 (P): ----- 0.251 0.378 0.514 0.309 ----- RESID 438 (Y): 4.894 0.016 -0.068 -0.199 -0.686 0.159 RESID 439 (I): -2.645 -0.046 -3.364 -0.727 0.421 0.116 RESID 440 (H): 2.953 0.560 1.258 -0.246 3.503 0.159 RESID 441 (Y): -1.320 0.040 0.043 1.780 0.786 0.270 RESID 442 (R): -4.154 -0.160 ----- -0.558 -1.230 -0.707 RESID 443 (P): ----- 0.010 0.307 0.273 -0.105 ----- RESID 444 (A): -0.203 0.060 1.764 1.018 0.582 0.012 RESID 445 (G): 1.940 ----- 0.377 1.093 ----- 0.740 RESID 446 (G): -0.252 ----- 0.450 -0.162 ----- -0.069 RESID 447 (S): 2.886 0.032 0.338 0.093 -0.370 0.410 RESID 448 (W): 1.147 -0.137 1.900 0.191 0.474 -0.058 RESID 449 (T): -4.009 -0.450 0.734 -0.182 1.047 -0.894 RESID 450 (A): -0.885 0.155 1.914 0.387 -0.086 0.033 RESID 451 (A): 2.643 -0.272 0.203 1.331 -2.336 0.806 RESID 452 (P): ----- -0.560 -3.570 1.418 1.686 ----- RESID 453 (G): -0.048 ----- 0.355 -1.506 ----- 1.090 RESID 454 (V): 0.973 -0.017 -0.221 0.904 -0.412 0.802 RESID 455 (K): -1.194 -0.931 0.217 0.118 0.641 -0.192 RESID 456 (M): -2.972 -0.116 -0.664 -0.714 1.908 -0.128 RESID 457 (Q): 0.282 0.152 -0.059 -0.792 1.218 -0.480 RESID 458 (D): 2.473 0.056 1.424 1.699 -0.586 0.265 RESID 459 (A): -2.552 -0.352 -2.599 0.238 2.064 -0.473 RESID 460 (E): -5.982 0.367 -2.974 -0.739 -1.828 1.454 RESID 461 (I): 0.521 0.691 -1.305 -4.276 2.648 -1.240 RESID 462 (S): 10.545 -0.112 2.175 2.018 0.076 0.930 RESID 463 (G): 4.101 ----- 0.588 -0.548 ----- 0.657 RESID 464 (Y): -3.427 0.927 2.330 0.083 -0.605 -0.290 RESID 465 (A): 6.180 -0.176 0.254 0.587 1.984 0.668 RESID 466 (K): 0.160 0.250 -1.006 0.111 0.339 0.953 RESID 467 (I): -1.266 -0.143 -2.104 -0.470 -0.240 -0.755 RESID 468 (T): -2.320 -0.080 -0.254 0.962 0.692 -0.381 RESID 469 (V): 0.535 0.080 -0.286 -0.695 -0.133 0.230 RESID 470 (D): 0.545 0.139 0.675 -0.977 -0.207 -0.045 RESID 471 (I): 1.684 -0.024 0.374 -0.793 -2.214 0.376 RESID 472 (G): 3.742 ----- -0.579 0.836 ----- 0.921 RESID 473 (S): -0.702 -0.281 0.706 0.192 -0.402 0.596 RESID 474 (A): 0.559 0.255 -1.720 -0.880 1.187 0.211 RESID 475 (S): -6.989 0.338 -0.412 -2.011 1.362 0.012 RESID 476 (Q): 0.641 0.316 -0.304 -0.937 0.460 -0.318 RESID 477 (L): 0.407 -0.317 -0.241 -0.017 1.086 -0.158 RESID 478 (E): 1.638 0.348 0.291 -0.660 0.095 -0.503 RESID 479 (A): -1.608 -0.046 -0.289 0.734 1.267 1.250 RESID 480 (A): -1.001 -0.116 -0.216 0.200 0.666 0.507 RESID 481 (F): -5.859 0.728 1.695 1.468 0.124 -0.482 RESID 482 (N): -5.726 0.627 -2.218 1.580 0.326 0.510 RESID 483 (D): -3.020 0.238 -0.172 -2.006 1.569 -0.597 RESID 484 (G): 2.121 ----- -0.864 -0.034 ----- 1.055 RESID 485 (N): 1.250 0.125 -0.462 -2.767 0.400 -0.020 RESID 486 (N): -1.142 -0.700 0.233 1.472 -2.733 0.462 RESID 487 (N): -1.521 -0.043 0.071 0.559 -1.519 -0.628 RESID 488 (W): -1.733 -0.073 0.140 1.395 0.480 0.082 RESID 489 (D): 2.144 0.135 0.898 -1.311 -1.375 0.998 RESID 490 (S): -1.932 0.891 1.345 -0.798 0.733 0.956 RESID 491 (N): -1.897 0.118 1.582 -1.278 -1.905 1.614 RESID 492 (N): 0.827 -0.049 1.868 -1.457 -0.369 0.578 RESID 493 (T): -1.319 -0.524 0.373 2.143 1.105 -0.588 RESID 494 (K): 1.868 -0.363 2.923 1.859 -2.936 -0.909 RESID 495 (N): -6.650 -0.590 -1.347 1.191 -0.558 0.404 RESID 496 (Y): -4.164 0.217 0.177 -0.085 1.526 0.694 RESID 497 (S): 0.961 0.690 0.207 0.747 0.058 -0.063 RESID 498 (F): -2.489 -0.127 0.844 1.029 -0.389 -0.068 RESID 499 (S): 0.007 0.172 -1.591 -0.231 0.662 -0.067 RESID 500 (T): -2.002 -0.151 -0.642 0.518 0.751 -0.867 RESID 501 (G): -1.249 ----- 2.339 -0.813 ----- 0.102 RESID 502 (T): 3.135 0.312 1.710 1.437 -1.164 0.599 RESID 503 (S): 2.475 0.287 -1.031 2.231 1.680 0.032 RESID 504 (T): -0.213 0.070 0.167 0.993 -0.610 0.885 RESID 505 (Y): 0.557 -0.394 -0.656 1.709 -0.366 0.222 RESID 506 (T): 1.764 -0.358 -0.157 0.422 -1.112 -0.951 RESID 507 (P): ----- -0.454 0.371 0.603 -0.299 ----- RESID 508 (G): -0.734 ----- 0.303 -0.357 ----- -0.072 RESID 509 (N): 0.324 0.028 1.029 -1.212 0.848 0.587 RESID 510 (S): -3.993 0.005 -1.155 -1.578 -0.221 0.119 RESID 511 (G): -3.230 ----- 0.256 -0.375 ----- -0.036 RESID 512 (N): -0.438 -0.083 0.760 0.046 -0.942 0.467 RESID 513 (A): 0.339 0.045 1.477 0.686 0.815 -0.256 RESID 514 (G): -3.100 ----- -1.388 -1.052 ----- -0.112 RESID 515 (T): -6.359 -0.111 -0.914 -0.545 1.384 -0.579 RESID 516 (I): 1.670 -0.349 0.324 1.215 -0.412 0.191 RESID 517 (T): 1.267 -0.007 0.166 -0.463 0.376 0.277 RESID 518 (S): -0.763 0.016 1.617 1.424 1.149 0.051 RESID 519 (G): 2.714 ----- -1.189 -0.239 ----- 0.949 RESID 520 (A): -4.940 -1.056 ----- -1.371 -0.900 -0.375 RESID 521 (P): ----- -0.319 -0.892 -0.038 -0.396 ----- RESID 522 (A): -3.304 -0.400 -1.180 0.429 1.334 -0.385 DATA CS_STAT_INFO N RMS: 2.930 ppm Count: 95 Average Difference: 0.272 +/- 2.933 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 114 Average Difference: -0.005 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.282 ppm Count: 100 Average Difference: -0.093 +/- 1.285 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 102 Average Difference: -0.069 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 88 Average Difference: -0.146 +/- 1.186 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 95 Average Difference: -0.117 +/- 0.584 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 173.767 0.400 RESID 421 (G): CA 45.259 45.259 45.452 -0.193 RESID 422 (T): N 113.380 113.380 114.453 -1.073 RESID 422 (T): HA 4.348 4.348 4.445 -0.097 RESID 422 (T): C 174.773 174.773 174.768 0.005 RESID 422 (T): CA 61.357 61.357 61.705 -0.348 RESID 422 (T): CB 69.791 69.791 69.109 0.682 RESID 422 (T): H 8.099 8.099 8.587 -0.488 RESID 423 (G): N 113.124 113.124 110.228 2.896 RESID 423 (G): C 173.909 173.909 173.002 0.907 RESID 423 (G): CA 45.058 45.058 44.807 0.251 RESID 423 (G): H 8.770 8.770 8.212 0.558 RESID 424 (N): N 121.226 121.226 118.873 2.353 RESID 424 (N): HA 4.574 4.574 4.863 -0.289 RESID 424 (N): C 174.450 174.450 173.519 0.931 RESID 424 (N): CA 53.237 53.237 52.500 0.737 RESID 424 (N): CB 38.520 38.520 41.410 -2.890 RESID 424 (N): H 8.988 8.988 8.482 0.506 RESID 425 (K): N 119.587 119.587 121.475 -1.888 RESID 425 (K): HA 5.129 5.129 4.512 0.617 RESID 425 (K): C 176.281 176.281 174.617 1.664 RESID 425 (K): CA 54.394 54.394 55.231 -0.837 RESID 425 (K): CB 35.448 35.448 35.486 -0.038 RESID 425 (K): H 8.354 8.354 8.376 -0.022 RESID 426 (V): N 124.203 124.203 126.522 -2.319 RESID 426 (V): HA 4.462 4.462 5.162 -0.700 RESID 426 (V): C 174.564 174.564 174.913 -0.349 RESID 426 (V): CA 61.369 61.369 60.026 1.343 RESID 426 (V): CB 34.432 34.432 34.373 0.059 RESID 426 (V): H 8.774 8.774 8.913 -0.139 RESID 427 (T): N 125.363 125.363 123.923 1.440 RESID 427 (T): HA 5.326 5.326 5.189 0.137 RESID 427 (T): C 173.108 173.108 172.992 0.116 RESID 427 (T): CA 61.752 61.752 61.534 0.218 RESID 427 (T): CB 69.860 69.860 70.673 -0.813 RESID 427 (T): H 8.851 8.851 9.125 -0.274 RESID 428 (I): N 127.015 127.015 126.735 0.280 RESID 428 (I): HA 4.656 4.656 4.788 -0.132 RESID 428 (I): C 175.404 175.404 174.203 1.201 RESID 428 (I): CA 59.880 59.880 60.326 -0.446 RESID 428 (I): CB 43.191 43.191 41.812 1.379 RESID 428 (I): H 8.628 8.628 9.254 -0.626 RESID 429 (Y): HA 5.169 5.169 5.442 -0.273 RESID 429 (Y): C 174.161 174.161 174.884 -0.723 RESID 429 (Y): CA 57.251 57.251 54.264 2.987 RESID 429 (Y): CB 40.383 40.383 39.110 1.273 RESID 429 (Y): H 9.069 9.069 9.126 -0.057 RESID 430 (Y): N 125.905 125.905 125.759 0.146 RESID 430 (Y): HA 4.990 4.990 5.693 -0.703 RESID 430 (Y): C 173.359 173.359 174.264 -0.905 RESID 430 (Y): CA 56.630 56.630 54.722 1.908 RESID 430 (Y): CB 42.942 42.942 42.020 0.922 RESID 430 (Y): H 9.500 9.500 8.997 0.503 RESID 431 (K): N 131.688 131.688 125.266 6.422 RESID 431 (K): HA 3.362 3.362 2.214 1.148 RESID 431 (K): C 172.929 172.929 174.485 -1.556 RESID 431 (K): CA 55.867 55.867 54.912 0.955 RESID 431 (K): CB 33.171 33.171 32.347 0.824 RESID 431 (K): H 8.410 8.410 7.834 0.576 RESID 432 (K): N 125.124 125.124 125.359 -0.235 RESID 432 (K): HA 3.872 3.872 3.743 0.129 RESID 432 (K): C 180.107 180.107 176.245 3.862 RESID 432 (K): CA 52.508 52.508 56.514 -4.006 RESID 432 (K): CB 31.654 31.654 32.331 -0.677 RESID 433 (G): N 112.761 112.761 112.577 0.184 RESID 433 (G): C 174.180 174.180 174.491 -0.311 RESID 433 (G): CA 46.342 46.342 45.312 1.030 RESID 433 (G): H 7.585 7.585 8.605 -1.020 RESID 434 (F): N 121.529 121.529 119.341 2.188 RESID 434 (F): HA 4.691 4.691 4.528 0.163 RESID 434 (F): C 175.899 175.899 174.527 1.372 RESID 434 (F): CA 57.157 57.157 59.593 -2.436 RESID 434 (F): CB 38.472 38.472 40.058 -1.586 RESID 434 (F): H 8.454 8.454 7.963 0.491 RESID 435 (N): N 117.583 117.583 112.001 5.582 RESID 435 (N): HA 4.399 4.399 4.599 -0.200 RESID 435 (N): C 176.259 176.259 173.653 2.606 RESID 435 (N): CA 56.521 56.521 53.681 2.840 RESID 435 (N): CB 39.366 39.366 38.052 1.314 RESID 435 (N): H 8.513 8.513 8.204 0.309 RESID 436 (S): N 112.889 112.889 115.202 -2.313 RESID 436 (S): HA 4.798 4.798 4.736 0.062 RESID 436 (S): C 171.151 171.151 171.620 -0.469 RESID 436 (S): CA 53.721 53.721 55.962 -2.241 RESID 436 (S): CB 63.834 63.834 64.195 -0.361 RESID 436 (S): H 8.315 8.315 7.892 0.423 RESID 437 (P): HA 4.562 4.562 4.400 0.162 RESID 437 (P): C 175.812 175.812 175.504 0.308 RESID 437 (P): CA 62.617 62.617 62.599 0.018 RESID 437 (P): CB 32.774 32.774 32.612 0.162 RESID 438 (Y): N 122.060 122.060 118.663 3.397 RESID 438 (Y): HA 4.830 4.830 4.785 0.045 RESID 438 (Y): C 174.732 174.732 174.950 -0.218 RESID 438 (Y): CA 56.729 56.729 57.036 -0.307 RESID 438 (Y): CB 40.758 40.758 41.069 -0.311 RESID 438 (Y): H 9.072 9.072 9.013 0.059 RESID 439 (I): N 118.018 118.018 121.403 -3.385 RESID 439 (I): HA 4.988 4.988 5.086 -0.098 RESID 439 (I): C 171.341 171.341 174.708 -3.367 RESID 439 (I): CA 58.573 58.573 59.344 -0.771 RESID 439 (I): CB 41.658 41.658 41.086 0.572 RESID 439 (I): H 9.164 9.164 9.016 0.148 RESID 440 (H): N 133.346 133.346 130.453 2.893 RESID 440 (H): HA 5.375 5.375 4.864 0.511 RESID 440 (H): C 174.947 174.947 173.483 1.464 RESID 440 (H): CA 53.801 53.801 55.214 -1.413 RESID 440 (H): CB 35.001 35.001 30.819 4.182 RESID 440 (H): H 8.843 8.843 8.687 0.156 RESID 441 (Y): N 121.863 121.863 123.198 -1.335 RESID 441 (Y): HA 6.057 6.057 5.634 0.423 RESID 441 (Y): C 173.567 173.567 173.309 0.258 RESID 441 (Y): CA 56.693 56.693 55.198 1.495 RESID 441 (Y): CB 42.796 42.796 41.916 0.880 RESID 441 (Y): H 8.231 8.231 7.576 0.655 RESID 442 (R): N 116.788 116.788 120.710 -3.922 RESID 442 (R): HA 4.631 4.631 4.716 -0.085 RESID 442 (R): CA 52.360 52.360 52.885 -0.525 RESID 442 (R): CB 32.314 32.314 33.423 -1.109 RESID 442 (R): H 8.456 8.456 9.043 -0.587 RESID 443 (P): HA 4.507 4.507 4.486 0.021 RESID 443 (P): C 176.258 176.258 175.924 0.334 RESID 443 (P): CA 62.244 62.244 62.002 0.242 RESID 443 (P): CB 32.197 32.197 32.285 -0.088 RESID 444 (A): N 125.666 125.666 125.814 -0.148 RESID 444 (A): HA 3.958 3.958 3.930 0.028 RESID 444 (A): C 179.221 179.221 177.481 1.740 RESID 444 (A): CA 54.180 54.180 53.348 0.832 RESID 444 (A): CB 18.420 18.420 17.921 0.499 RESID 444 (A): H 8.230 8.230 8.159 0.071 RESID 445 (G): N 112.217 112.217 109.848 2.369 RESID 445 (G): C 174.734 174.734 174.371 0.363 RESID 445 (G): CA 45.662 45.662 44.585 1.077 RESID 445 (G): H 8.591 8.591 7.768 0.823 RESID 446 (G): N 109.489 109.489 109.491 -0.002 RESID 446 (G): C 173.379 173.379 173.025 0.354 RESID 446 (G): CA 44.117 44.117 44.185 -0.068 RESID 446 (G): H 8.380 8.380 8.428 -0.048 RESID 447 (S): N 117.275 117.275 114.612 2.663 RESID 447 (S): HA 4.637 4.637 4.590 0.047 RESID 447 (S): C 173.759 173.759 173.565 0.194 RESID 447 (S): CA 57.410 57.410 57.259 0.151 RESID 447 (S): CB 65.022 65.022 65.153 -0.131 RESID 447 (S): H 8.585 8.585 8.168 0.416 RESID 448 (W): N 123.426 123.426 122.485 0.941 RESID 448 (W): HA 4.393 4.393 4.337 0.056 RESID 448 (W): C 178.997 178.997 177.057 1.940 RESID 448 (W): CA 58.166 58.166 57.784 0.382 RESID 448 (W): CB 30.606 30.606 30.215 0.391 RESID 448 (W): H 8.346 8.346 8.468 -0.122 RESID 449 (T): N 111.168 111.168 113.965 -2.797 RESID 449 (T): HA 3.978 3.978 4.369 -0.391 RESID 449 (T): C 174.707 174.707 173.797 0.910 RESID 449 (T): CA 61.317 61.317 60.711 0.606 RESID 449 (T): CB 70.526 70.526 69.625 0.901 RESID 449 (T): H 7.888 7.888 7.884 0.004 RESID 450 (A): N 122.982 122.982 124.282 -1.300 RESID 450 (A): HA 4.399 4.399 4.269 0.130 RESID 450 (A): C 178.443 178.443 176.802 1.641 RESID 450 (A): CA 51.884 51.884 51.924 -0.040 RESID 450 (A): CB 18.061 18.061 18.171 -0.110 RESID 450 (A): H 8.383 8.383 8.464 -0.081 RESID 451 (A): N 129.780 129.780 127.133 2.647 RESID 451 (A): HA 3.858 3.858 4.578 -0.720 RESID 451 (A): C 175.997 175.997 176.094 -0.097 RESID 451 (A): CA 51.811 51.811 50.646 1.165 RESID 451 (A): CB 16.246 16.246 18.585 -2.339 RESID 451 (A): H 8.778 8.778 7.891 0.887 RESID 452 (P): HA 3.844 3.844 4.662 -0.818 RESID 452 (P): C 173.297 173.297 177.064 -3.767 RESID 452 (P): CA 63.732 63.732 62.693 1.039 RESID 452 (P): CB 33.646 33.646 32.330 1.316 RESID 453 (G): N 112.150 112.150 113.254 -1.104 RESID 453 (G): C 174.011 174.011 173.892 0.119 RESID 453 (G): CA 43.995 43.995 46.244 -2.249 RESID 453 (G): H 8.685 8.685 8.383 0.302 RESID 454 (V): N 123.276 123.276 122.972 0.304 RESID 454 (V): HA 4.346 4.346 4.414 -0.068 RESID 454 (V): C 174.782 174.782 175.453 -0.671 RESID 454 (V): CA 60.959 60.959 60.108 0.851 RESID 454 (V): CB 34.857 34.857 35.803 -0.946 RESID 454 (V): H 9.287 9.287 8.531 0.756 RESID 455 (K): N 128.135 128.135 130.060 -1.925 RESID 455 (K): HA 3.061 3.061 4.157 -1.096 RESID 455 (K): C 176.438 176.438 176.299 0.139 RESID 455 (K): CA 57.223 57.223 56.794 0.429 RESID 455 (K): CB 32.619 32.619 31.762 0.857 RESID 455 (K): H 8.443 8.443 8.697 -0.254 RESID 456 (M): N 124.850 124.850 127.388 -2.538 RESID 456 (M): HA 4.207 4.207 4.191 0.016 RESID 456 (M): C 175.590 175.590 176.260 -0.670 RESID 456 (M): CA 56.409 56.409 57.639 -1.230 RESID 456 (M): CB 34.978 34.978 32.183 2.795 RESID 456 (M): H 8.121 8.121 8.426 -0.305 RESID 457 (Q): N 121.555 121.555 121.988 -0.433 RESID 457 (Q): HA 4.393 4.393 4.108 0.285 RESID 457 (Q): C 175.737 175.737 175.821 -0.084 RESID 457 (Q): CA 54.783 54.783 56.022 -1.239 RESID 457 (Q): CB 30.307 30.307 28.770 1.537 RESID 457 (Q): H 8.441 8.441 8.712 -0.271 RESID 458 (D): N 121.629 121.629 118.872 2.757 RESID 458 (D): HA 4.731 4.731 4.661 0.070 RESID 458 (D): C 176.733 176.733 175.358 1.375 RESID 458 (D): CA 56.257 56.257 54.159 2.098 RESID 458 (D): CB 40.358 40.358 40.790 -0.432 RESID 458 (D): H 8.720 8.720 8.445 0.275 RESID 459 (A): N 122.646 122.646 125.322 -2.676 RESID 459 (A): HA 4.292 4.292 4.650 -0.358 RESID 459 (A): C 175.201 175.201 177.733 -2.532 RESID 459 (A): CA 50.556 50.556 50.254 0.302 RESID 459 (A): CB 21.948 21.948 19.777 2.171 RESID 459 (A): H 8.423 8.423 8.795 -0.372 RESID 460 (E): N 120.190 120.190 126.261 -6.071 RESID 460 (E): HA 4.307 4.307 3.921 0.386 RESID 460 (E): C 174.722 174.722 177.746 -3.024 RESID 460 (E): CA 57.519 57.519 58.348 -0.829 RESID 460 (E): CB 27.336 27.336 29.151 -1.815 RESID 460 (E): H 10.341 10.341 8.866 1.475 RESID 461 (I): N 119.473 119.473 117.932 1.541 RESID 461 (I): HA 4.311 4.311 3.628 0.683 RESID 461 (I): C 174.959 174.959 176.320 -1.361 RESID 461 (I): CA 58.966 58.966 63.180 -4.214 RESID 461 (I): CB 39.745 39.745 37.057 2.688 RESID 461 (I): H 6.466 6.466 7.762 -1.296 RESID 462 (S): N 121.292 121.292 110.653 10.639 RESID 462 (S): HA 4.297 4.297 4.460 -0.163 RESID 462 (S): C 175.624 175.624 173.672 1.952 RESID 462 (S): CA 60.112 60.112 58.342 1.770 RESID 462 (S): CB 63.116 63.116 63.492 -0.376 RESID 462 (S): H 8.584 8.584 7.567 1.017 RESID 463 (G): N 111.896 111.896 107.325 4.571 RESID 463 (G): C 173.823 173.823 172.969 0.854 RESID 463 (G): CA 44.879 44.879 45.322 -0.443 RESID 463 (G): H 8.623 8.623 7.876 0.747 RESID 464 (Y): N 116.379 116.379 119.752 -3.373 RESID 464 (Y): HA 5.698 5.698 4.687 1.011 RESID 464 (Y): C 175.693 175.693 173.181 2.512 RESID 464 (Y): CA 56.612 56.612 56.705 -0.093 RESID 464 (Y): CB 41.924 41.924 42.601 -0.677 RESID 464 (Y): H 7.803 7.803 8.098 -0.295 RESID 465 (A): N 126.206 126.206 120.216 5.990 RESID 465 (A): HA 5.337 5.337 5.392 -0.055 RESID 465 (A): C 176.129 176.129 175.813 0.316 RESID 465 (A): CA 50.456 50.456 49.750 0.706 RESID 465 (A): CB 24.346 24.346 22.061 2.285 RESID 465 (A): H 9.910 9.910 9.159 0.751 RESID 466 (K): N 120.226 120.226 120.732 -0.506 RESID 466 (K): HA 5.672 5.672 5.330 0.342 RESID 466 (K): C 173.880 173.880 174.711 -0.831 RESID 466 (K): CA 55.406 55.406 55.290 0.116 RESID 466 (K): CB 37.160 37.160 36.782 0.378 RESID 466 (K): H 9.373 9.373 8.423 0.950 RESID 467 (I): N 120.505 120.505 122.296 -1.791 RESID 467 (I): HA 4.403 4.403 4.540 -0.137 RESID 467 (I): C 171.247 171.247 173.369 -2.122 RESID 467 (I): CA 60.382 60.382 60.407 -0.025 RESID 467 (I): CB 42.534 42.534 42.705 -0.171 RESID 467 (I): H 8.085 8.085 8.933 -0.848 RESID 468 (T): N 122.247 122.247 124.031 -1.784 RESID 468 (T): HA 5.301 5.301 5.422 -0.121 RESID 468 (T): C 173.694 173.694 173.638 0.056 RESID 468 (T): CA 61.871 61.871 60.583 1.288 RESID 468 (T): CB 70.649 70.649 70.686 -0.037 RESID 468 (T): H 7.954 7.954 8.274 -0.320 RESID 469 (V): N 126.076 126.076 124.343 1.733 RESID 469 (V): HA 4.111 4.111 4.128 -0.017 RESID 469 (V): C 173.826 173.826 174.019 -0.193 RESID 469 (V): CA 60.199 60.199 60.724 -0.525 RESID 469 (V): CB 35.049 35.049 35.608 -0.559 RESID 469 (V): H 9.242 9.242 9.058 0.184 RESID 470 (D): N 126.346 126.346 125.126 1.220 RESID 470 (D): HA 4.913 4.913 4.796 0.117 RESID 470 (D): C 177.013 177.013 176.279 0.734 RESID 470 (D): CA 53.014 53.014 54.024 -1.010 RESID 470 (D): CB 41.919 41.919 42.133 -0.214 RESID 470 (D): H 8.476 8.476 8.557 -0.081 RESID 471 (I): N 118.935 118.935 117.174 1.761 RESID 471 (I): HA 4.538 4.538 4.599 -0.061 RESID 471 (I): C 176.991 176.991 176.082 0.909 RESID 471 (I): CA 59.992 59.992 59.669 0.323 RESID 471 (I): CB 38.002 38.002 38.986 -0.984 RESID 471 (I): H 8.728 8.728 8.283 0.445 RESID 472 (G): N 114.498 114.498 110.205 4.293 RESID 472 (G): C 174.971 174.971 174.001 0.970 RESID 472 (G): CA 47.668 47.668 47.059 0.608 RESID 472 (G): H 9.078 9.078 9.409 -0.331 RESID 473 (S): N 120.546 120.546 115.998 4.548 RESID 473 (S): HA 4.426 4.426 4.257 0.169 RESID 473 (S): C 174.975 174.975 172.812 2.163 RESID 473 (S): CA 58.417 58.417 58.750 -0.333 RESID 473 (S): CB 63.632 63.632 64.080 -0.448 RESID 473 (S): H 8.808 8.808 8.365 0.443 RESID 474 (A): N 125.402 125.402 124.417 0.985 RESID 474 (A): HA 4.366 4.366 4.704 -0.338 RESID 474 (A): C 176.116 176.116 176.245 -0.129 RESID 474 (A): CA 52.372 52.372 51.113 1.259 RESID 474 (A): CB 20.315 20.315 20.933 -0.618 RESID 474 (A): H 7.738 7.738 8.138 -0.400 RESID 475 (S): N 110.149 110.149 115.813 -5.664 RESID 475 (S): HA 4.539 4.539 4.533 0.006 RESID 475 (S): C 173.662 173.662 173.723 -0.061 RESID 475 (S): CA 58.121 58.121 59.155 -1.034 RESID 475 (S): CB 65.000 65.000 63.653 1.347 RESID 475 (S): H 8.756 8.756 8.529 0.227 RESID 476 (Q): N 117.023 117.023 118.794 -1.771 RESID 476 (Q): HA 5.058 5.058 4.648 0.410 RESID 476 (Q): C 173.042 173.042 172.985 0.057 RESID 476 (Q): CA 54.224 54.224 55.291 -1.067 RESID 476 (Q): CB 33.609 33.609 32.569 1.040 RESID 476 (Q): H 7.139 7.139 7.410 -0.271 RESID 477 (L): N 121.156 121.156 124.908 -3.752 RESID 477 (L): HA 4.746 4.746 4.958 -0.212 RESID 477 (L): C 173.922 173.922 174.135 -0.213 RESID 477 (L): CA 53.508 53.508 53.235 0.273 RESID 477 (L): CB 47.280 47.280 46.143 1.137 RESID 477 (L): H 9.149 9.149 9.321 -0.172 RESID 478 (E): N 126.375 126.375 124.652 1.723 RESID 478 (E): HA 5.356 5.356 4.972 0.384 RESID 478 (E): C 175.481 175.481 175.170 0.311 RESID 478 (E): CA 54.597 54.597 55.285 -0.688 RESID 478 (E): CB 32.759 32.759 33.050 -0.291 RESID 478 (E): H 8.558 8.558 8.821 -0.263 RESID 479 (A): N 124.321 124.321 125.921 -1.600 RESID 479 (A): HA 5.792 5.792 5.676 0.116 RESID 479 (A): C 174.955 174.955 175.137 -0.182 RESID 479 (A): CA 51.141 51.141 50.754 0.387 RESID 479 (A): CB 25.094 25.094 23.853 1.241 RESID 479 (A): H 9.614 9.614 8.827 0.787 RESID 480 (A): N 120.954 120.954 121.412 -0.458 RESID 480 (A): HA 4.794 4.794 4.928 -0.134 RESID 480 (A): C 174.782 174.782 174.934 -0.152 RESID 480 (A): CA 51.257 51.257 51.400 -0.143 RESID 480 (A): CB 23.214 23.214 22.632 0.582 RESID 480 (A): H 9.346 9.346 8.494 0.852 RESID 481 (F): N 117.021 117.021 121.830 -4.809 RESID 481 (F): HA 5.884 5.884 5.110 0.774 RESID 481 (F): C 175.044 175.044 173.305 1.739 RESID 481 (F): CA 56.588 56.588 54.783 1.805 RESID 481 (F): CB 43.263 43.263 42.674 0.589 RESID 481 (F): H 8.351 8.351 8.812 -0.461 RESID 482 (N): N 116.362 116.362 122.295 -5.933 RESID 482 (N): HA 5.108 5.108 4.404 0.704 RESID 482 (N): C 172.088 172.088 173.520 -1.432 RESID 482 (N): CA 53.710 53.710 51.776 1.934 RESID 482 (N): CB 41.348 41.348 40.899 0.449 RESID 482 (N): H 9.077 9.077 8.678 0.399 RESID 483 (D): N 118.002 118.002 120.328 -2.326 RESID 483 (D): HA 4.184 4.184 4.348 -0.164 RESID 483 (D): C 177.271 177.271 176.943 0.328 RESID 483 (D): CA 52.301 52.301 52.071 0.230 RESID 483 (D): CB 40.887 40.887 38.831 2.056 RESID 483 (D): H 7.482 7.482 7.957 -0.475 RESID 484 (G): N 110.602 110.602 108.072 2.530 RESID 484 (G): C 173.156 173.156 173.596 -0.440 RESID 484 (G): CA 45.615 45.615 45.822 -0.207 RESID 484 (G): H 8.696 8.696 8.327 0.369 RESID 485 (N): N 120.867 120.867 117.360 3.507 RESID 485 (N): HA 4.704 4.704 4.841 -0.137 RESID 485 (N): C 174.442 174.442 174.889 -0.447 RESID 485 (N): CA 52.311 52.311 53.985 -1.674 RESID 485 (N): CB 39.491 39.491 40.400 -0.909 RESID 485 (N): H 8.371 8.371 7.842 0.529 RESID 486 (N): N 113.518 113.518 115.627 -2.109 RESID 486 (N): HA 4.178 4.178 4.868 -0.690 RESID 486 (N): C 173.845 173.845 174.755 -0.910 RESID 486 (N): CA 54.486 54.486 53.776 0.710 RESID 486 (N): CB 38.267 38.267 40.835 -2.568 RESID 486 (N): H 8.700 8.700 8.320 0.380 RESID 487 (N): N 118.464 118.464 121.199 -2.735 RESID 487 (N): HA 5.058 5.058 4.691 0.367 RESID 487 (N): C 173.449 173.449 173.713 -0.264 RESID 487 (N): CA 53.268 53.268 53.977 -0.709 RESID 487 (N): CB 38.813 38.813 38.625 0.188 RESID 487 (N): H 7.975 7.975 8.515 -0.540 RESID 488 (W): N 120.817 120.817 125.020 -4.203 RESID 488 (W): HA 4.822 4.822 4.775 0.047 RESID 488 (W): C 176.268 176.268 175.473 0.795 RESID 488 (W): CA 57.178 57.178 55.977 1.201 RESID 488 (W): CB 32.331 32.331 30.138 2.193 RESID 488 (W): H 8.771 8.771 8.428 0.343 RESID 489 (D): N 122.179 122.179 125.488 -3.309 RESID 489 (D): HA 5.196 5.196 4.858 0.338 RESID 489 (D): C 175.441 175.441 175.420 0.021 RESID 489 (D): CA 53.345 53.345 54.485 -1.140 RESID 489 (D): CB 41.968 41.968 42.406 -0.438 RESID 489 (D): H 9.795 9.795 8.621 1.174 RESID 490 (S): N 117.314 117.314 119.438 -2.124 RESID 490 (S): HA 5.084 5.084 4.344 0.740 RESID 490 (S): C 175.277 175.277 173.441 1.836 RESID 490 (S): CA 56.099 56.099 56.134 -0.035 RESID 490 (S): CB 66.550 66.550 66.227 0.323 RESID 490 (S): H 9.238 9.238 7.900 1.338 RESID 491 (N): N 122.911 122.911 121.315 1.596 RESID 491 (N): HA 4.367 4.367 4.219 0.148 RESID 491 (N): C 176.857 176.857 175.147 1.710 RESID 491 (N): CA 53.192 53.192 53.458 -0.266 RESID 491 (N): CB 35.574 35.574 37.038 -1.464 RESID 491 (N): H 8.536 8.536 8.399 0.137 RESID 492 (N): N 116.146 116.146 117.070 -0.924 RESID 492 (N): HA 4.385 4.385 4.386 -0.001 RESID 492 (N): C 176.335 176.335 174.039 2.296 RESID 492 (N): CA 54.488 54.488 54.969 -0.481 RESID 492 (N): CB 37.331 37.331 37.831 -0.499 RESID 492 (N): H 9.086 9.086 9.066 0.020 RESID 493 (T): N 110.420 110.420 110.640 -0.220 RESID 493 (T): HA 3.779 3.779 4.269 -0.490 RESID 493 (T): C 173.194 173.194 173.041 0.153 RESID 493 (T): CA 65.027 65.027 62.686 2.341 RESID 493 (T): CB 69.730 69.730 68.284 1.446 RESID 493 (T): H 7.782 7.782 7.877 -0.095 RESID 494 (K): N 121.968 121.968 119.445 2.523 RESID 494 (K): HA 4.067 4.067 4.428 -0.361 RESID 494 (K): C 177.470 177.470 174.923 2.547 RESID 494 (K): CA 58.009 58.009 56.278 1.731 RESID 494 (K): CB 32.586 32.586 35.267 -2.681 RESID 494 (K): H 7.652 7.652 7.675 -0.023 RESID 495 (N): N 108.525 108.525 113.898 -5.373 RESID 495 (N): HA 3.930 3.930 4.488 -0.558 RESID 495 (N): C 172.085 172.085 173.399 -1.314 RESID 495 (N): CA 54.413 54.413 53.008 1.405 RESID 495 (N): CB 39.048 39.048 39.336 -0.288 RESID 495 (N): H 8.197 8.197 7.653 0.544 RESID 496 (Y): N 118.076 118.076 119.719 -1.643 RESID 496 (Y): HA 4.793 4.793 4.565 0.228 RESID 496 (Y): C 175.074 175.074 174.693 0.381 RESID 496 (Y): CA 57.671 57.671 57.435 0.236 RESID 496 (Y): CB 41.785 41.785 40.228 1.557 RESID 496 (Y): H 9.133 9.133 8.741 0.392 RESID 497 (S): N 116.400 116.400 115.571 0.829 RESID 497 (S): HA 5.345 5.345 4.623 0.722 RESID 497 (S): C 173.130 173.130 172.811 0.319 RESID 497 (S): CA 57.191 57.191 56.562 0.629 RESID 497 (S): CB 64.293 64.293 64.645 -0.352 RESID 497 (S): H 8.204 8.204 8.078 0.126 RESID 498 (F): N 123.023 123.023 125.384 -2.361 RESID 498 (F): HA 4.810 4.810 4.855 -0.045 RESID 498 (F): C 175.275 175.275 174.446 0.829 RESID 498 (F): CA 57.007 57.007 56.185 0.822 RESID 498 (F): CB 42.989 42.989 43.078 -0.089 RESID 498 (F): H 9.054 9.054 9.146 -0.092 RESID 499 (S): N 117.002 117.002 117.258 -0.256 RESID 499 (S): HA 4.997 4.997 4.772 0.225 RESID 499 (S): C 173.356 173.356 175.319 -1.963 RESID 499 (S): CA 57.357 57.357 57.888 -0.531 RESID 499 (S): CB 65.301 65.301 64.106 1.195 RESID 499 (S): H 8.804 8.804 8.757 0.047 RESID 500 (T): N 112.529 112.529 113.040 -0.511 RESID 500 (T): HA 3.820 3.820 3.733 0.087 RESID 500 (T): C 174.378 174.378 175.146 -0.768 RESID 500 (T): CA 64.220 64.220 63.242 0.978 RESID 500 (T): CB 69.475 69.475 68.891 0.584 RESID 500 (T): H 7.559 7.559 8.203 -0.644 RESID 501 (G): N 112.234 112.234 113.260 -1.026 RESID 501 (G): C 174.342 174.342 172.042 2.300 RESID 501 (G): CA 43.795 43.795 44.677 -0.882 RESID 501 (G): H 8.409 8.409 8.396 0.013 RESID 502 (T): N 120.411 120.411 116.647 3.764 RESID 502 (T): HA 5.487 5.487 5.330 0.157 RESID 502 (T): C 174.798 174.798 173.377 1.421 RESID 502 (T): CA 62.497 62.497 60.643 1.854 RESID 502 (T): CB 69.978 69.978 71.411 -1.433 RESID 502 (T): H 8.729 8.729 8.065 0.664 RESID 503 (S): N 123.023 123.023 121.133 1.890 RESID 503 (S): HA 5.409 5.409 5.020 0.389 RESID 503 (S): C 171.976 171.976 173.117 -1.141 RESID 503 (S): CA 58.675 58.675 56.368 2.307 RESID 503 (S): CB 67.607 67.607 66.017 1.590 RESID 503 (S): H 9.121 9.121 9.086 0.035 RESID 504 (T): N 118.388 118.388 118.907 -0.519 RESID 504 (T): HA 5.241 5.241 5.061 0.180 RESID 504 (T): C 172.930 172.930 172.790 0.140 RESID 504 (T): CA 62.672 62.672 62.194 0.478 RESID 504 (T): CB 70.641 70.641 71.156 -0.515 RESID 504 (T): H 9.445 9.445 8.686 0.759 RESID 505 (Y): N 129.195 129.195 128.661 0.534 RESID 505 (Y): HA 5.109 5.109 5.420 -0.311 RESID 505 (Y): C 173.063 173.063 173.711 -0.648 RESID 505 (Y): CA 57.280 57.280 55.898 1.382 RESID 505 (Y): CB 41.660 41.660 41.914 -0.254 RESID 505 (Y): H 9.858 9.858 9.639 0.219 RESID 506 (T): N 124.861 124.861 123.117 1.744 RESID 506 (T): HA 4.288 4.288 4.779 -0.491 RESID 506 (T): C 171.472 171.472 171.693 -0.221 RESID 506 (T): CA 58.917 58.917 58.600 0.317 RESID 506 (T): CB 70.055 70.055 71.316 -1.261 RESID 506 (T): H 7.906 7.906 8.792 -0.886 RESID 507 (P): HA 4.006 4.006 4.471 -0.465 RESID 507 (P): C 176.975 176.975 176.796 0.179 RESID 507 (P): CA 62.998 62.998 62.782 0.216 RESID 507 (P): CB 32.374 32.374 32.318 0.056 RESID 508 (G): N 108.823 108.823 110.511 -1.688 RESID 508 (G): C 173.757 173.757 173.152 0.605 RESID 508 (G): CA 44.078 44.078 44.550 -0.472 RESID 508 (G): H 8.294 8.294 8.646 -0.352 RESID 509 (N): N 117.850 117.850 117.367 0.483 RESID 509 (N): HA 4.723 4.723 4.686 0.037 RESID 509 (N): C 176.078 176.078 175.380 0.698 RESID 509 (N): CA 52.906 52.906 53.662 -0.756 RESID 509 (N): CB 39.922 39.922 38.476 1.446 RESID 509 (N): H 8.434 8.434 7.914 0.520 RESID 510 (S): N 114.973 114.973 120.061 -5.088 RESID 510 (S): HA 4.133 4.133 4.112 0.021 RESID 510 (S): C 174.773 174.773 175.743 -0.970 RESID 510 (S): CA 58.662 58.662 60.791 -2.129 RESID 510 (S): CB 62.209 62.209 62.243 -0.034 RESID 510 (S): H 8.819 8.819 8.756 0.063 RESID 511 (G): N 108.552 108.552 111.733 -3.181 RESID 511 (G): C 174.613 174.613 174.299 0.314 RESID 511 (G): CA 45.263 45.263 45.826 -0.563 RESID 511 (G): H 8.472 8.472 8.586 -0.114 RESID 512 (N): N 119.035 119.035 119.860 -0.825 RESID 512 (N): HA 4.770 4.770 4.838 -0.068 RESID 512 (N): C 174.627 174.627 173.926 0.701 RESID 512 (N): CA 52.833 52.833 52.553 0.280 RESID 512 (N): CB 39.771 39.771 40.348 -0.577 RESID 512 (N): H 7.985 7.985 7.501 0.484 RESID 513 (A): N 123.854 123.854 122.855 0.999 RESID 513 (A): HA 4.604 4.604 4.558 0.046 RESID 513 (A): C 178.511 178.511 177.010 1.501 RESID 513 (A): CA 52.699 52.699 51.991 0.708 RESID 513 (A): CB 20.408 20.408 19.999 0.409 RESID 513 (A): H 8.442 8.442 8.317 0.125 RESID 514 (G): N 108.880 108.880 111.977 -3.097 RESID 514 (G): C 173.104 173.104 174.620 -1.516 RESID 514 (G): CA 44.895 44.895 45.601 -0.706 RESID 514 (G): H 8.353 8.353 8.372 -0.019 RESID 515 (T): N 110.444 110.444 116.818 -6.374 RESID 515 (T): HA 4.504 4.504 4.626 -0.122 RESID 515 (T): C 173.214 173.214 173.862 -0.648 RESID 515 (T): CA 60.947 60.947 60.949 -0.002 RESID 515 (T): CB 72.111 72.111 70.325 1.786 RESID 515 (T): H 7.839 7.839 8.524 -0.685 RESID 516 (I): N 126.770 126.770 125.401 1.369 RESID 516 (I): HA 4.971 4.971 5.351 -0.380 RESID 516 (I): C 176.061 176.061 175.860 0.201 RESID 516 (I): CA 61.045 61.045 59.696 1.349 RESID 516 (I): CB 40.742 40.742 41.844 -1.102 RESID 516 (I): H 8.733 8.733 8.570 0.163 RESID 517 (T): N 121.307 121.307 119.975 1.332 RESID 517 (T): HA 4.693 4.693 4.665 0.028 RESID 517 (T): C 173.622 173.622 173.610 0.012 RESID 517 (T): CA 59.692 59.692 59.728 -0.036 RESID 517 (T): CB 71.290 71.290 70.981 0.310 RESID 517 (T): H 9.270 9.270 9.085 0.185 RESID 518 (S): N 118.544 118.544 119.003 -0.459 RESID 518 (S): HA 4.548 4.548 4.605 -0.057 RESID 518 (S): C 175.405 175.405 174.100 1.305 RESID 518 (S): CA 59.662 59.662 58.429 1.233 RESID 518 (S): CB 63.836 63.836 62.174 1.662 RESID 518 (S): H 8.667 8.667 8.520 0.147 RESID 519 (G): N 113.982 113.982 111.318 2.664 RESID 519 (G): C 171.714 171.714 172.608 -0.894 RESID 519 (G): CA 44.073 44.073 44.421 -0.348 RESID 519 (G): H 8.443 8.443 7.434 1.009 RESID 520 (A): N 120.741 120.741 125.664 -4.923 RESID 520 (A): HA 3.607 3.607 4.585 -0.978 RESID 520 (A): CA 49.463 49.463 50.935 -1.472 RESID 520 (A): CB 18.131 18.131 19.392 -1.261 RESID 520 (A): H 7.908 7.908 8.198 -0.290 RESID 521 (P): HA 4.042 4.042 4.363 -0.321 RESID 521 (P): C 175.467 175.467 176.364 -0.897 RESID 521 (P): CA 62.698 62.698 62.746 -0.048 RESID 521 (P): CB 31.864 31.864 32.268 -0.404 RESID 522 (A): N 122.930 122.930 125.724 -2.794 RESID 522 (A): HA 4.113 4.113 4.447 -0.334 RESID 522 (A): C 177.009 177.009 177.147 -0.138 RESID 522 (A): CA 51.956 51.956 51.820 0.136 RESID 522 (A): CB 19.689 19.689 18.169 1.520 RESID 522 (A): H 7.993 7.993 8.470 -0.477 N HA C CA CB H RESID 422 (T): -1.073 -0.097 0.005 -0.348 0.682 -0.488 RESID 423 (G): 2.896 ----- 0.907 0.251 ----- 0.558 RESID 424 (N): 2.353 -0.289 0.931 0.737 -2.890 0.506 RESID 425 (K): -1.888 0.617 1.664 -0.837 -0.038 -0.022 RESID 426 (V): -2.319 -0.700 -0.349 1.343 0.059 -0.139 RESID 427 (T): 1.440 0.137 0.116 0.218 -0.813 -0.274 RESID 428 (I): 0.280 -0.132 1.201 -0.446 1.379 -0.626 RESID 429 (Y): ----- -0.273 -0.723 2.987 1.273 -0.057 RESID 430 (Y): 0.146 -0.703 -0.905 1.908 0.922 0.503 RESID 431 (K): 6.422 1.148 -1.556 0.955 0.824 0.576 RESID 432 (K): -0.235 0.129 3.862 -4.006 -0.677 ----- RESID 433 (G): 0.184 ----- -0.311 1.030 ----- -1.020 RESID 434 (F): 2.188 0.163 1.372 -2.436 -1.586 0.491 RESID 435 (N): 5.582 -0.200 2.606 2.840 1.314 0.309 RESID 436 (S): -2.313 0.062 -0.469 -2.241 -0.361 0.423 RESID 437 (P): ----- 0.162 0.308 0.018 0.162 ----- RESID 438 (Y): 3.397 0.045 -0.218 -0.307 -0.311 0.059 RESID 439 (I): -3.385 -0.098 -3.367 -0.771 0.572 0.148 RESID 440 (H): 2.893 0.511 1.464 -1.413 4.182 0.156 RESID 441 (Y): -1.335 0.423 0.258 1.495 0.880 0.655 RESID 442 (R): -3.922 -0.085 ----- -0.525 -1.109 -0.587 RESID 443 (P): ----- 0.021 0.334 0.242 -0.088 ----- RESID 444 (A): -0.148 0.028 1.740 0.832 0.499 0.071 RESID 445 (G): 2.369 ----- 0.363 1.077 ----- 0.823 RESID 446 (G): -0.002 ----- 0.354 -0.068 ----- -0.048 RESID 447 (S): 2.663 0.047 0.194 0.151 -0.131 0.416 RESID 448 (W): 0.941 0.056 1.940 0.382 0.391 -0.122 RESID 449 (T): -2.797 -0.391 0.910 0.606 0.901 0.004 RESID 450 (A): -1.300 0.130 1.641 -0.040 -0.110 -0.081 RESID 451 (A): 2.647 -0.720 -0.097 1.165 -2.339 0.887 RESID 452 (P): ----- -0.818 -3.767 1.039 1.316 ----- RESID 453 (G): -1.104 ----- 0.119 -2.249 ----- 0.302 RESID 454 (V): 0.304 -0.068 -0.671 0.851 -0.946 0.756 RESID 455 (K): -1.925 -1.096 0.139 0.429 0.857 -0.254 RESID 456 (M): -2.538 0.016 -0.670 -1.230 2.795 -0.305 RESID 457 (Q): -0.433 0.285 -0.084 -1.239 1.537 -0.271 RESID 458 (D): 2.757 0.070 1.375 2.098 -0.432 0.275 RESID 459 (A): -2.676 -0.358 -2.532 0.302 2.171 -0.372 RESID 460 (E): -6.071 0.386 -3.024 -0.829 -1.815 1.475 RESID 461 (I): 1.541 0.683 -1.361 -4.214 2.688 -1.296 RESID 462 (S): 10.639 -0.163 1.952 1.770 -0.376 1.017 RESID 463 (G): 4.571 ----- 0.854 -0.443 ----- 0.747 RESID 464 (Y): -3.373 1.011 2.512 -0.093 -0.677 -0.295 RESID 465 (A): 5.990 -0.055 0.316 0.706 2.285 0.751 RESID 466 (K): -0.506 0.342 -0.831 0.116 0.378 0.950 RESID 467 (I): -1.791 -0.137 -2.122 -0.025 -0.171 -0.848 RESID 468 (T): -1.784 -0.121 0.056 1.288 -0.037 -0.320 RESID 469 (V): 1.733 -0.017 -0.193 -0.525 -0.559 0.184 RESID 470 (D): 1.220 0.117 0.734 -1.010 -0.214 -0.081 RESID 471 (I): 1.761 -0.061 0.909 0.323 -0.984 0.445 RESID 472 (G): 4.293 ----- 0.970 0.608 ----- -0.331 RESID 473 (S): 4.548 0.169 2.163 -0.333 -0.448 0.443 RESID 474 (A): 0.985 -0.338 -0.129 1.259 -0.618 -0.400 RESID 475 (S): -5.664 0.006 -0.061 -1.034 1.347 0.227 RESID 476 (Q): -1.771 0.410 0.057 -1.067 1.040 -0.271 RESID 477 (L): -3.752 -0.212 -0.213 0.273 1.137 -0.172 RESID 478 (E): 1.723 0.384 0.311 -0.688 -0.291 -0.263 RESID 479 (A): -1.600 0.116 -0.182 0.387 1.241 0.787 RESID 480 (A): -0.458 -0.134 -0.152 -0.143 0.582 0.852 RESID 481 (F): -4.809 0.774 1.739 1.805 0.589 -0.461 RESID 482 (N): -5.933 0.704 -1.432 1.934 0.449 0.399 RESID 483 (D): -2.326 -0.164 0.328 0.230 2.056 -0.475 RESID 484 (G): 2.530 ----- -0.440 -0.207 ----- 0.369 RESID 485 (N): 3.507 -0.137 -0.447 -1.674 -0.909 0.529 RESID 486 (N): -2.109 -0.690 -0.910 0.710 -2.568 0.380 RESID 487 (N): -2.735 0.367 -0.264 -0.709 0.188 -0.540 RESID 488 (W): -4.203 0.047 0.795 1.201 2.193 0.343 RESID 489 (D): -3.309 0.338 0.021 -1.140 -0.438 1.174 RESID 490 (S): -2.124 0.740 1.836 -0.035 0.323 1.338 RESID 491 (N): 1.596 0.148 1.710 -0.266 -1.464 0.137 RESID 492 (N): -0.924 -0.001 2.296 -0.481 -0.499 0.020 RESID 493 (T): -0.220 -0.490 0.153 2.341 1.446 -0.095 RESID 494 (K): 2.523 -0.361 2.547 1.731 -2.681 -0.023 RESID 495 (N): -5.373 -0.558 -1.314 1.405 -0.288 0.544 RESID 496 (Y): -1.643 0.228 0.381 0.236 1.557 0.392 RESID 497 (S): 0.829 0.722 0.319 0.629 -0.352 0.126 RESID 498 (F): -2.361 -0.045 0.829 0.822 -0.089 -0.092 RESID 499 (S): -0.256 0.225 -1.963 -0.531 1.195 0.047 RESID 500 (T): -0.511 0.087 -0.768 0.978 0.584 -0.644 RESID 501 (G): -1.026 ----- 2.300 -0.882 ----- 0.013 RESID 502 (T): 3.764 0.157 1.421 1.854 -1.433 0.664 RESID 503 (S): 1.890 0.389 -1.141 2.307 1.590 0.035 RESID 504 (T): -0.519 0.180 0.140 0.478 -0.515 0.759 RESID 505 (Y): 0.534 -0.311 -0.648 1.382 -0.254 0.219 RESID 506 (T): 1.744 -0.491 -0.221 0.317 -1.261 -0.886 RESID 507 (P): ----- -0.465 0.179 0.216 0.056 ----- RESID 508 (G): -1.688 ----- 0.605 -0.472 ----- -0.352 RESID 509 (N): 0.483 0.037 0.698 -0.756 1.446 0.520 RESID 510 (S): -5.088 0.021 -0.970 -2.129 -0.034 0.063 RESID 511 (G): -3.181 ----- 0.314 -0.563 ----- -0.114 RESID 512 (N): -0.825 -0.068 0.701 0.280 -0.577 0.484 RESID 513 (A): 0.999 0.046 1.501 0.708 0.409 0.125 RESID 514 (G): -3.097 ----- -1.516 -0.706 ----- -0.019 RESID 515 (T): -6.374 -0.122 -0.648 -0.002 1.786 -0.685 RESID 516 (I): 1.369 -0.380 0.201 1.349 -1.102 0.163 RESID 517 (T): 1.332 0.028 0.012 -0.036 0.310 0.185 RESID 518 (S): -0.459 -0.057 1.305 1.233 1.662 0.147 RESID 519 (G): 2.664 ----- -0.894 -0.348 ----- 1.009 RESID 520 (A): -4.923 -0.978 ----- -1.472 -1.261 -0.290 RESID 521 (P): ----- -0.321 -0.897 -0.048 -0.404 ----- RESID 522 (A): -2.794 -0.334 -0.138 0.136 1.520 -0.477 DATA CS_STAT_INFO N RMS: 3.036 ppm Count: 95 Average Difference: 0.218 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 114 Average Difference: -0.015 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.297 ppm Count: 100 Average Difference: -0.188 +/- 1.290 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 102 Average Difference: -0.125 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 88 Average Difference: -0.212 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 95 Average Difference: -0.125 +/- 0.523 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 172.851 1.316 RESID 421 (G): CA 45.259 45.259 45.198 0.061 RESID 422 (T): N 113.380 113.380 115.859 -2.479 RESID 422 (T): HA 4.348 4.348 4.565 -0.217 RESID 422 (T): C 174.773 174.773 173.917 0.856 RESID 422 (T): CA 61.357 61.357 61.435 -0.078 RESID 422 (T): CB 69.791 69.791 70.270 -0.479 RESID 422 (T): H 8.099 8.099 7.807 0.292 RESID 423 (G): N 113.124 113.124 114.495 -1.371 RESID 423 (G): C 173.909 173.909 172.964 0.945 RESID 423 (G): CA 45.058 45.058 45.711 -0.653 RESID 423 (G): H 8.770 8.770 8.298 0.472 RESID 424 (N): N 121.226 121.226 117.756 3.470 RESID 424 (N): HA 4.574 4.574 5.045 -0.471 RESID 424 (N): C 174.450 174.450 173.552 0.898 RESID 424 (N): CA 53.237 53.237 52.578 0.659 RESID 424 (N): CB 38.520 38.520 41.765 -3.245 RESID 424 (N): H 8.988 8.988 8.179 0.809 RESID 425 (K): N 119.587 119.587 120.097 -0.510 RESID 425 (K): HA 5.129 5.129 4.604 0.525 RESID 425 (K): C 176.281 176.281 174.796 1.485 RESID 425 (K): CA 54.394 54.394 54.945 -0.551 RESID 425 (K): CB 35.448 35.448 35.742 -0.294 RESID 425 (K): H 8.354 8.354 8.412 -0.058 RESID 426 (V): N 124.203 124.203 122.206 1.997 RESID 426 (V): HA 4.462 4.462 4.937 -0.475 RESID 426 (V): C 174.564 174.564 174.627 -0.063 RESID 426 (V): CA 61.369 61.369 60.610 0.759 RESID 426 (V): CB 34.432 34.432 35.482 -1.050 RESID 426 (V): H 8.774 8.774 8.849 -0.075 RESID 427 (T): N 125.363 125.363 123.484 1.879 RESID 427 (T): HA 5.326 5.326 5.243 0.083 RESID 427 (T): C 173.108 173.108 173.166 -0.058 RESID 427 (T): CA 61.752 61.752 61.566 0.186 RESID 427 (T): CB 69.860 69.860 70.744 -0.884 RESID 427 (T): H 8.851 8.851 9.023 -0.172 RESID 428 (I): N 127.015 127.015 126.371 0.644 RESID 428 (I): HA 4.656 4.656 4.946 -0.290 RESID 428 (I): C 175.404 175.404 174.137 1.267 RESID 428 (I): CA 59.880 59.880 60.308 -0.428 RESID 428 (I): CB 43.191 43.191 41.874 1.317 RESID 428 (I): H 8.628 8.628 9.127 -0.499 RESID 429 (Y): HA 5.169 5.169 5.404 -0.235 RESID 429 (Y): C 174.161 174.161 174.951 -0.790 RESID 429 (Y): CA 57.251 57.251 54.244 3.007 RESID 429 (Y): CB 40.383 40.383 39.121 1.262 RESID 429 (Y): H 9.069 9.069 9.229 -0.160 RESID 430 (Y): N 125.905 125.905 126.025 -0.120 RESID 430 (Y): HA 4.990 4.990 5.639 -0.649 RESID 430 (Y): C 173.359 173.359 174.182 -0.823 RESID 430 (Y): CA 56.630 56.630 55.143 1.487 RESID 430 (Y): CB 42.942 42.942 41.989 0.953 RESID 430 (Y): H 9.500 9.500 8.920 0.580 RESID 431 (K): N 131.688 131.688 126.413 5.275 RESID 431 (K): HA 3.362 3.362 2.536 0.826 RESID 431 (K): C 172.929 172.929 174.612 -1.683 RESID 431 (K): CA 55.867 55.867 55.186 0.681 RESID 431 (K): CB 33.171 33.171 32.245 0.926 RESID 431 (K): H 8.410 8.410 7.745 0.665 RESID 432 (K): N 125.124 125.124 125.125 -0.001 RESID 432 (K): HA 3.872 3.872 4.028 -0.156 RESID 432 (K): C 180.107 180.107 176.278 3.829 RESID 432 (K): CA 52.508 52.508 56.628 -4.120 RESID 432 (K): CB 31.654 31.654 32.394 -0.740 RESID 433 (G): N 112.761 112.761 112.695 0.066 RESID 433 (G): C 174.180 174.180 174.499 -0.319 RESID 433 (G): CA 46.342 46.342 45.320 1.022 RESID 433 (G): H 7.585 7.585 8.699 -1.114 RESID 434 (F): N 121.529 121.529 119.474 2.055 RESID 434 (F): HA 4.691 4.691 4.596 0.095 RESID 434 (F): C 175.899 175.899 175.081 0.818 RESID 434 (F): CA 57.157 57.157 58.983 -1.826 RESID 434 (F): CB 38.472 38.472 40.538 -2.066 RESID 434 (F): H 8.454 8.454 8.076 0.378 RESID 435 (N): N 117.583 117.583 114.279 3.304 RESID 435 (N): HA 4.399 4.399 4.623 -0.224 RESID 435 (N): C 176.259 176.259 174.764 1.495 RESID 435 (N): CA 56.521 56.521 53.796 2.725 RESID 435 (N): CB 39.366 39.366 38.464 0.902 RESID 435 (N): H 8.513 8.513 8.564 -0.051 RESID 436 (S): N 112.889 112.889 117.606 -4.717 RESID 436 (S): HA 4.798 4.798 4.998 -0.200 RESID 436 (S): C 171.151 171.151 171.876 -0.725 RESID 436 (S): CA 53.721 53.721 55.407 -1.686 RESID 436 (S): CB 63.834 63.834 63.960 -0.126 RESID 436 (S): H 8.315 8.315 8.363 -0.048 RESID 437 (P): HA 4.562 4.562 4.051 0.511 RESID 437 (P): C 175.812 175.812 175.609 0.203 RESID 437 (P): CA 62.617 62.617 62.248 0.369 RESID 437 (P): CB 32.774 32.774 32.370 0.404 RESID 438 (Y): N 122.060 122.060 118.408 3.652 RESID 438 (Y): HA 4.830 4.830 4.749 0.081 RESID 438 (Y): C 174.732 174.732 174.604 0.128 RESID 438 (Y): CA 56.729 56.729 55.001 1.728 RESID 438 (Y): CB 40.758 40.758 40.689 0.069 RESID 438 (Y): H 9.072 9.072 8.472 0.600 RESID 439 (I): N 118.018 118.018 120.150 -2.132 RESID 439 (I): HA 4.988 4.988 4.905 0.083 RESID 439 (I): C 171.341 171.341 174.604 -3.263 RESID 439 (I): CA 58.573 58.573 59.544 -0.971 RESID 439 (I): CB 41.658 41.658 41.096 0.562 RESID 439 (I): H 9.164 9.164 9.072 0.092 RESID 440 (H): N 133.346 133.346 129.862 3.484 RESID 440 (H): HA 5.375 5.375 4.838 0.537 RESID 440 (H): C 174.947 174.947 173.718 1.229 RESID 440 (H): CA 53.801 53.801 54.096 -0.295 RESID 440 (H): CB 35.001 35.001 31.477 3.524 RESID 440 (H): H 8.843 8.843 8.471 0.372 RESID 441 (Y): N 121.863 121.863 123.268 -1.405 RESID 441 (Y): HA 6.057 6.057 5.918 0.139 RESID 441 (Y): C 173.567 173.567 173.527 0.040 RESID 441 (Y): CA 56.693 56.693 54.991 1.702 RESID 441 (Y): CB 42.796 42.796 41.941 0.855 RESID 441 (Y): H 8.231 8.231 7.922 0.309 RESID 442 (R): N 116.788 116.788 121.045 -4.257 RESID 442 (R): HA 4.631 4.631 4.802 -0.171 RESID 442 (R): CA 52.360 52.360 53.041 -0.681 RESID 442 (R): CB 32.314 32.314 33.519 -1.205 RESID 442 (R): H 8.456 8.456 9.171 -0.715 RESID 443 (P): HA 4.507 4.507 4.540 -0.033 RESID 443 (P): C 176.258 176.258 175.931 0.327 RESID 443 (P): CA 62.244 62.244 61.995 0.249 RESID 443 (P): CB 32.197 32.197 32.351 -0.154 RESID 444 (A): N 125.666 125.666 125.661 0.005 RESID 444 (A): HA 3.958 3.958 3.960 -0.002 RESID 444 (A): C 179.221 179.221 177.761 1.460 RESID 444 (A): CA 54.180 54.180 53.398 0.782 RESID 444 (A): CB 18.420 18.420 18.218 0.202 RESID 444 (A): H 8.230 8.230 8.197 0.033 RESID 445 (G): N 112.217 112.217 109.977 2.240 RESID 445 (G): C 174.734 174.734 174.426 0.308 RESID 445 (G): CA 45.662 45.662 44.662 1.000 RESID 445 (G): H 8.591 8.591 7.956 0.635 RESID 446 (G): N 109.489 109.489 109.421 0.068 RESID 446 (G): C 173.379 173.379 173.027 0.352 RESID 446 (G): CA 44.117 44.117 44.318 -0.201 RESID 446 (G): H 8.380 8.380 8.436 -0.056 RESID 447 (S): N 117.275 117.275 114.656 2.619 RESID 447 (S): HA 4.637 4.637 4.614 0.023 RESID 447 (S): C 173.759 173.759 173.397 0.362 RESID 447 (S): CA 57.410 57.410 57.445 -0.035 RESID 447 (S): CB 65.022 65.022 65.416 -0.394 RESID 447 (S): H 8.585 8.585 8.191 0.394 RESID 448 (W): N 123.426 123.426 123.175 0.251 RESID 448 (W): HA 4.393 4.393 4.514 -0.121 RESID 448 (W): C 178.997 178.997 177.305 1.692 RESID 448 (W): CA 58.166 58.166 57.849 0.317 RESID 448 (W): CB 30.606 30.606 30.033 0.573 RESID 448 (W): H 8.346 8.346 8.512 -0.166 RESID 449 (T): N 111.168 111.168 114.983 -3.815 RESID 449 (T): HA 3.978 3.978 4.358 -0.380 RESID 449 (T): C 174.707 174.707 173.786 0.921 RESID 449 (T): CA 61.317 61.317 61.873 -0.556 RESID 449 (T): CB 70.526 70.526 69.782 0.744 RESID 449 (T): H 7.888 7.888 8.614 -0.726 RESID 450 (A): N 122.982 122.982 123.975 -0.993 RESID 450 (A): HA 4.399 4.399 4.205 0.194 RESID 450 (A): C 178.443 178.443 176.399 2.044 RESID 450 (A): CA 51.884 51.884 51.677 0.207 RESID 450 (A): CB 18.061 18.061 18.121 -0.060 RESID 450 (A): H 8.383 8.383 8.338 0.045 RESID 451 (A): N 129.780 129.780 127.182 2.598 RESID 451 (A): HA 3.858 3.858 4.115 -0.257 RESID 451 (A): C 175.997 175.997 175.855 0.142 RESID 451 (A): CA 51.811 51.811 50.603 1.208 RESID 451 (A): CB 16.246 16.246 18.637 -2.392 RESID 451 (A): H 8.778 8.778 7.896 0.882 RESID 452 (P): HA 3.844 3.844 4.484 -0.640 RESID 452 (P): C 173.297 173.297 176.775 -3.478 RESID 452 (P): CA 63.732 63.732 62.409 1.323 RESID 452 (P): CB 33.646 33.646 32.226 1.420 RESID 453 (G): N 112.150 112.150 112.416 -0.266 RESID 453 (G): C 174.011 174.011 173.294 0.717 RESID 453 (G): CA 43.995 43.995 45.335 -1.340 RESID 453 (G): H 8.685 8.685 7.381 1.304 RESID 454 (V): N 123.276 123.276 119.568 3.708 RESID 454 (V): HA 4.346 4.346 4.237 0.109 RESID 454 (V): C 174.782 174.782 175.286 -0.504 RESID 454 (V): CA 60.959 60.959 59.843 1.116 RESID 454 (V): CB 34.857 34.857 35.496 -0.639 RESID 454 (V): H 9.287 9.287 8.340 0.947 RESID 455 (K): N 128.135 128.135 128.100 0.035 RESID 455 (K): HA 3.061 3.061 4.490 -1.429 RESID 455 (K): C 176.438 176.438 176.093 0.345 RESID 455 (K): CA 57.223 57.223 57.465 -0.242 RESID 455 (K): CB 32.619 32.619 32.752 -0.133 RESID 455 (K): H 8.443 8.443 8.315 0.129 RESID 456 (M): N 124.850 124.850 126.670 -1.820 RESID 456 (M): HA 4.207 4.207 4.419 -0.212 RESID 456 (M): C 175.590 175.590 176.514 -0.924 RESID 456 (M): CA 56.409 56.409 56.717 -0.308 RESID 456 (M): CB 34.978 34.978 32.675 2.303 RESID 456 (M): H 8.121 8.121 8.576 -0.455 RESID 457 (Q): N 121.555 121.555 121.665 -0.110 RESID 457 (Q): HA 4.393 4.393 4.158 0.235 RESID 457 (Q): C 175.737 175.737 175.966 -0.229 RESID 457 (Q): CA 54.783 54.783 56.980 -2.197 RESID 457 (Q): CB 30.307 30.307 28.970 1.337 RESID 457 (Q): H 8.441 8.441 8.858 -0.417 RESID 458 (D): N 121.629 121.629 118.669 2.960 RESID 458 (D): HA 4.731 4.731 4.733 -0.002 RESID 458 (D): C 176.733 176.733 175.110 1.623 RESID 458 (D): CA 56.257 56.257 54.183 2.074 RESID 458 (D): CB 40.358 40.358 41.072 -0.714 RESID 458 (D): H 8.720 8.720 8.440 0.280 RESID 459 (A): N 122.646 122.646 125.213 -2.567 RESID 459 (A): HA 4.292 4.292 4.663 -0.371 RESID 459 (A): C 175.201 175.201 177.706 -2.505 RESID 459 (A): CA 50.556 50.556 50.358 0.199 RESID 459 (A): CB 21.948 21.948 19.833 2.115 RESID 459 (A): H 8.423 8.423 8.890 -0.467 RESID 460 (E): N 120.190 120.190 126.151 -5.961 RESID 460 (E): HA 4.307 4.307 3.946 0.361 RESID 460 (E): C 174.722 174.722 177.745 -3.023 RESID 460 (E): CA 57.519 57.519 58.285 -0.766 RESID 460 (E): CB 27.336 27.336 29.182 -1.846 RESID 460 (E): H 10.341 10.341 8.875 1.466 RESID 461 (I): N 119.473 119.473 118.743 0.730 RESID 461 (I): HA 4.311 4.311 3.650 0.661 RESID 461 (I): C 174.959 174.959 176.355 -1.396 RESID 461 (I): CA 58.966 58.966 63.439 -4.473 RESID 461 (I): CB 39.745 39.745 37.061 2.684 RESID 461 (I): H 6.466 6.466 7.766 -1.300 RESID 462 (S): N 121.292 121.292 111.159 10.133 RESID 462 (S): HA 4.297 4.297 4.486 -0.189 RESID 462 (S): C 175.624 175.624 173.950 1.674 RESID 462 (S): CA 60.112 60.112 58.642 1.470 RESID 462 (S): CB 63.116 63.116 63.160 -0.043 RESID 462 (S): H 8.584 8.584 7.583 1.001 RESID 463 (G): N 111.896 111.896 107.925 3.971 RESID 463 (G): C 173.823 173.823 172.766 1.057 RESID 463 (G): CA 44.879 44.879 45.470 -0.591 RESID 463 (G): H 8.623 8.623 7.984 0.639 RESID 464 (Y): N 116.379 116.379 119.560 -3.181 RESID 464 (Y): HA 5.698 5.698 4.794 0.904 RESID 464 (Y): C 175.693 175.693 173.276 2.417 RESID 464 (Y): CA 56.612 56.612 56.619 -0.007 RESID 464 (Y): CB 41.924 41.924 42.604 -0.680 RESID 464 (Y): H 7.803 7.803 8.134 -0.331 RESID 465 (A): N 126.206 126.206 120.376 5.830 RESID 465 (A): HA 5.337 5.337 5.369 -0.032 RESID 465 (A): C 176.129 176.129 175.968 0.161 RESID 465 (A): CA 50.456 50.456 49.776 0.680 RESID 465 (A): CB 24.346 24.346 21.968 2.378 RESID 465 (A): H 9.910 9.910 9.293 0.617 RESID 466 (K): N 120.226 120.226 120.375 -0.149 RESID 466 (K): HA 5.672 5.672 5.286 0.386 RESID 466 (K): C 173.880 173.880 174.708 -0.828 RESID 466 (K): CA 55.406 55.406 55.285 0.121 RESID 466 (K): CB 37.160 37.160 36.916 0.244 RESID 466 (K): H 9.373 9.373 8.351 1.022 RESID 467 (I): N 120.505 120.505 122.087 -1.582 RESID 467 (I): HA 4.403 4.403 4.518 -0.115 RESID 467 (I): C 171.247 171.247 173.271 -2.024 RESID 467 (I): CA 60.382 60.382 60.603 -0.222 RESID 467 (I): CB 42.534 42.534 42.238 0.296 RESID 467 (I): H 8.085 8.085 8.851 -0.766 RESID 468 (T): N 122.247 122.247 124.613 -2.366 RESID 468 (T): HA 5.301 5.301 5.465 -0.164 RESID 468 (T): C 173.694 173.694 173.633 0.061 RESID 468 (T): CA 61.871 61.871 61.052 0.819 RESID 468 (T): CB 70.649 70.649 70.829 -0.180 RESID 468 (T): H 7.954 7.954 8.344 -0.390 RESID 469 (V): N 126.076 126.076 124.702 1.374 RESID 469 (V): HA 4.111 4.111 4.068 0.043 RESID 469 (V): C 173.826 173.826 173.995 -0.169 RESID 469 (V): CA 60.199 60.199 60.607 -0.408 RESID 469 (V): CB 35.049 35.049 35.725 -0.676 RESID 469 (V): H 9.242 9.242 8.875 0.367 RESID 470 (D): N 126.346 126.346 124.800 1.546 RESID 470 (D): HA 4.913 4.913 4.769 0.144 RESID 470 (D): C 177.013 177.013 176.301 0.712 RESID 470 (D): CA 53.014 53.014 54.198 -1.184 RESID 470 (D): CB 41.919 41.919 42.094 -0.175 RESID 470 (D): H 8.476 8.476 8.479 -0.003 RESID 471 (I): N 118.935 118.935 116.212 2.723 RESID 471 (I): HA 4.538 4.538 4.559 -0.021 RESID 471 (I): C 176.991 176.991 176.590 0.401 RESID 471 (I): CA 59.992 59.992 60.052 -0.060 RESID 471 (I): CB 38.002 38.002 39.948 -1.946 RESID 471 (I): H 8.728 8.728 8.471 0.257 RESID 472 (G): N 114.498 114.498 112.467 2.031 RESID 472 (G): C 174.971 174.971 174.767 0.204 RESID 472 (G): CA 47.668 47.668 47.008 0.660 RESID 472 (G): H 9.078 9.078 8.006 1.072 RESID 473 (S): N 120.546 120.546 117.714 2.832 RESID 473 (S): HA 4.426 4.426 4.220 0.206 RESID 473 (S): C 174.975 174.975 172.947 2.028 RESID 473 (S): CA 58.417 58.417 59.558 -1.141 RESID 473 (S): CB 63.632 63.632 63.030 0.602 RESID 473 (S): H 8.808 8.808 8.360 0.448 RESID 474 (A): N 125.402 125.402 122.835 2.567 RESID 474 (A): HA 4.366 4.366 4.815 -0.449 RESID 474 (A): C 176.116 176.116 176.842 -0.726 RESID 474 (A): CA 52.372 52.372 51.008 1.365 RESID 474 (A): CB 20.315 20.315 20.706 -0.391 RESID 474 (A): H 7.738 7.738 7.836 -0.098 RESID 475 (S): N 110.149 110.149 116.795 -6.646 RESID 475 (S): HA 4.539 4.539 4.363 0.176 RESID 475 (S): C 173.662 173.662 174.438 -0.776 RESID 475 (S): CA 58.121 58.121 59.155 -1.034 RESID 475 (S): CB 65.000 65.000 63.547 1.453 RESID 475 (S): H 8.756 8.756 8.798 -0.042 RESID 476 (Q): N 117.023 117.023 117.140 -0.117 RESID 476 (Q): HA 5.058 5.058 4.770 0.288 RESID 476 (Q): C 173.042 173.042 173.409 -0.367 RESID 476 (Q): CA 54.224 54.224 55.042 -0.818 RESID 476 (Q): CB 33.609 33.609 33.434 0.175 RESID 476 (Q): H 7.139 7.139 7.490 -0.351 RESID 477 (L): N 121.156 121.156 120.801 0.355 RESID 477 (L): HA 4.746 4.746 5.094 -0.348 RESID 477 (L): C 173.922 173.922 174.375 -0.453 RESID 477 (L): CA 53.508 53.508 53.778 -0.270 RESID 477 (L): CB 47.280 47.280 46.241 1.039 RESID 477 (L): H 9.149 9.149 9.235 -0.086 RESID 478 (E): N 126.375 126.375 124.692 1.683 RESID 478 (E): HA 5.356 5.356 5.625 -0.269 RESID 478 (E): C 175.481 175.481 175.524 -0.043 RESID 478 (E): CA 54.597 54.597 55.558 -0.961 RESID 478 (E): CB 32.759 32.759 33.047 -0.288 RESID 478 (E): H 8.558 8.558 9.185 -0.627 RESID 479 (A): N 124.321 124.321 125.843 -1.522 RESID 479 (A): HA 5.792 5.792 5.850 -0.058 RESID 479 (A): C 174.955 174.955 175.420 -0.465 RESID 479 (A): CA 51.141 51.141 50.775 0.366 RESID 479 (A): CB 25.094 25.094 23.644 1.450 RESID 479 (A): H 9.614 9.614 9.550 0.064 RESID 480 (A): N 120.954 120.954 122.093 -1.139 RESID 480 (A): HA 4.794 4.794 5.497 -0.703 RESID 480 (A): C 174.782 174.782 175.205 -0.423 RESID 480 (A): CA 51.257 51.257 50.938 0.319 RESID 480 (A): CB 23.214 23.214 22.759 0.455 RESID 480 (A): H 9.346 9.346 8.747 0.599 RESID 481 (F): N 117.021 117.021 122.068 -5.047 RESID 481 (F): HA 5.884 5.884 4.885 0.999 RESID 481 (F): C 175.044 175.044 173.200 1.844 RESID 481 (F): CA 56.588 56.588 55.062 1.526 RESID 481 (F): CB 43.263 43.263 42.601 0.662 RESID 481 (F): H 8.351 8.351 8.971 -0.620 RESID 482 (N): N 116.362 116.362 121.995 -5.633 RESID 482 (N): HA 5.108 5.108 4.433 0.675 RESID 482 (N): C 172.088 172.088 173.877 -1.789 RESID 482 (N): CA 53.710 53.710 51.999 1.711 RESID 482 (N): CB 41.348 41.348 41.805 -0.457 RESID 482 (N): H 9.077 9.077 8.240 0.837 RESID 483 (D): N 118.002 118.002 120.612 -2.610 RESID 483 (D): HA 4.184 4.184 3.760 0.424 RESID 483 (D): C 177.271 177.271 176.380 0.891 RESID 483 (D): CA 52.301 52.301 53.275 -0.974 RESID 483 (D): CB 40.887 40.887 39.415 1.472 RESID 483 (D): H 7.482 7.482 7.886 -0.404 RESID 484 (G): N 110.602 110.602 107.561 3.041 RESID 484 (G): C 173.156 173.156 174.097 -0.941 RESID 484 (G): CA 45.615 45.615 45.257 0.358 RESID 484 (G): H 8.696 8.696 7.634 1.062 RESID 485 (N): N 120.867 120.867 118.907 1.960 RESID 485 (N): HA 4.704 4.704 4.597 0.107 RESID 485 (N): C 174.442 174.442 174.775 -0.333 RESID 485 (N): CA 52.311 52.311 55.149 -2.838 RESID 485 (N): CB 39.491 39.491 39.088 0.403 RESID 485 (N): H 8.371 8.371 8.324 0.047 RESID 486 (N): N 113.518 113.518 114.805 -1.287 RESID 486 (N): HA 4.178 4.178 4.917 -0.739 RESID 486 (N): C 173.845 173.845 173.626 0.219 RESID 486 (N): CA 54.486 54.486 53.055 1.431 RESID 486 (N): CB 38.267 38.267 40.782 -2.515 RESID 486 (N): H 8.700 8.700 8.452 0.248 RESID 487 (N): N 118.464 118.464 120.084 -1.620 RESID 487 (N): HA 5.058 5.058 5.121 -0.063 RESID 487 (N): C 173.449 173.449 173.554 -0.105 RESID 487 (N): CA 53.268 53.268 52.807 0.461 RESID 487 (N): CB 38.813 38.813 40.393 -1.580 RESID 487 (N): H 7.975 7.975 8.551 -0.576 RESID 488 (W): N 120.817 120.817 122.359 -1.542 RESID 488 (W): HA 4.822 4.822 5.050 -0.228 RESID 488 (W): C 176.268 176.268 175.671 0.597 RESID 488 (W): CA 57.178 57.178 55.473 1.705 RESID 488 (W): CB 32.331 32.331 31.773 0.558 RESID 488 (W): H 8.771 8.771 8.653 0.118 RESID 489 (D): N 122.179 122.179 119.700 2.479 RESID 489 (D): HA 5.196 5.196 5.240 -0.044 RESID 489 (D): C 175.441 175.441 174.497 0.944 RESID 489 (D): CA 53.345 53.345 54.217 -0.872 RESID 489 (D): CB 41.968 41.968 43.998 -2.030 RESID 489 (D): H 9.795 9.795 9.051 0.744 RESID 490 (S): N 117.314 117.314 116.957 0.357 RESID 490 (S): HA 5.084 5.084 4.632 0.452 RESID 490 (S): C 175.277 175.277 173.552 1.725 RESID 490 (S): CA 56.099 56.099 55.806 0.293 RESID 490 (S): CB 66.550 66.550 65.772 0.778 RESID 490 (S): H 9.238 9.238 8.056 1.182 RESID 491 (N): N 122.911 122.911 121.224 1.687 RESID 491 (N): HA 4.367 4.367 4.109 0.258 RESID 491 (N): C 176.857 176.857 175.428 1.429 RESID 491 (N): CA 53.192 53.192 53.775 -0.583 RESID 491 (N): CB 35.574 35.574 36.795 -1.221 RESID 491 (N): H 8.536 8.536 8.618 -0.082 RESID 492 (N): N 116.146 116.146 118.059 -1.913 RESID 492 (N): HA 4.385 4.385 4.485 -0.100 RESID 492 (N): C 176.335 176.335 174.410 1.925 RESID 492 (N): CA 54.488 54.488 55.380 -0.892 RESID 492 (N): CB 37.331 37.331 37.779 -0.448 RESID 492 (N): H 9.086 9.086 9.000 0.086 RESID 493 (T): N 110.420 110.420 110.075 0.345 RESID 493 (T): HA 3.779 3.779 4.289 -0.510 RESID 493 (T): C 173.194 173.194 173.156 0.038 RESID 493 (T): CA 65.027 65.027 62.758 2.269 RESID 493 (T): CB 69.730 69.730 68.373 1.358 RESID 493 (T): H 7.782 7.782 7.504 0.278 RESID 494 (K): N 121.968 121.968 119.749 2.219 RESID 494 (K): HA 4.067 4.067 4.491 -0.424 RESID 494 (K): C 177.470 177.470 174.931 2.539 RESID 494 (K): CA 58.009 58.009 56.299 1.710 RESID 494 (K): CB 32.586 32.586 35.970 -3.384 RESID 494 (K): H 7.652 7.652 8.415 -0.763 RESID 495 (N): N 108.525 108.525 115.592 -7.067 RESID 495 (N): HA 3.930 3.930 4.674 -0.744 RESID 495 (N): C 172.085 172.085 173.391 -1.306 RESID 495 (N): CA 54.413 54.413 53.272 1.141 RESID 495 (N): CB 39.048 39.048 40.143 -1.095 RESID 495 (N): H 8.197 8.197 7.786 0.411 RESID 496 (Y): N 118.076 118.076 120.619 -2.543 RESID 496 (Y): HA 4.793 4.793 4.595 0.198 RESID 496 (Y): C 175.074 175.074 175.007 0.067 RESID 496 (Y): CA 57.671 57.671 58.418 -0.747 RESID 496 (Y): CB 41.785 41.785 40.243 1.542 RESID 496 (Y): H 9.133 9.133 8.811 0.322 RESID 497 (S): N 116.400 116.400 116.465 -0.065 RESID 497 (S): HA 5.345 5.345 5.203 0.142 RESID 497 (S): C 173.130 173.130 172.896 0.234 RESID 497 (S): CA 57.191 57.191 56.844 0.347 RESID 497 (S): CB 64.293 64.293 64.500 -0.207 RESID 497 (S): H 8.204 8.204 8.133 0.071 RESID 498 (F): N 123.023 123.023 124.615 -1.592 RESID 498 (F): HA 4.810 4.810 4.865 -0.055 RESID 498 (F): C 175.275 175.275 174.540 0.735 RESID 498 (F): CA 57.007 57.007 56.436 0.571 RESID 498 (F): CB 42.989 42.989 43.166 -0.177 RESID 498 (F): H 9.054 9.054 9.654 -0.600 RESID 499 (S): N 117.002 117.002 117.475 -0.473 RESID 499 (S): HA 4.997 4.997 4.773 0.224 RESID 499 (S): C 173.356 173.356 174.993 -1.637 RESID 499 (S): CA 57.357 57.357 57.667 -0.310 RESID 499 (S): CB 65.301 65.301 64.198 1.103 RESID 499 (S): H 8.804 8.804 8.578 0.226 RESID 500 (T): N 112.529 112.529 113.359 -0.830 RESID 500 (T): HA 3.820 3.820 3.845 -0.025 RESID 500 (T): C 174.378 174.378 175.201 -0.823 RESID 500 (T): CA 64.220 64.220 63.229 0.991 RESID 500 (T): CB 69.475 69.475 68.888 0.587 RESID 500 (T): H 7.559 7.559 8.332 -0.773 RESID 501 (G): N 112.234 112.234 113.804 -1.570 RESID 501 (G): C 174.342 174.342 172.201 2.141 RESID 501 (G): CA 43.795 43.795 44.628 -0.833 RESID 501 (G): H 8.409 8.409 8.475 -0.066 RESID 502 (T): N 120.411 120.411 116.629 3.782 RESID 502 (T): HA 5.487 5.487 5.291 0.196 RESID 502 (T): C 174.798 174.798 173.258 1.540 RESID 502 (T): CA 62.497 62.497 61.050 1.447 RESID 502 (T): CB 69.978 69.978 71.357 -1.379 RESID 502 (T): H 8.729 8.729 8.110 0.619 RESID 503 (S): N 123.023 123.023 120.761 2.262 RESID 503 (S): HA 5.409 5.409 5.254 0.155 RESID 503 (S): C 171.976 171.976 173.205 -1.229 RESID 503 (S): CA 58.675 58.675 56.889 1.786 RESID 503 (S): CB 67.607 67.607 66.562 1.045 RESID 503 (S): H 9.121 9.121 9.153 -0.032 RESID 504 (T): N 118.388 118.388 119.470 -1.082 RESID 504 (T): HA 5.241 5.241 5.092 0.149 RESID 504 (T): C 172.930 172.930 173.030 -0.100 RESID 504 (T): CA 62.672 62.672 62.998 -0.326 RESID 504 (T): CB 70.641 70.641 71.277 -0.636 RESID 504 (T): H 9.445 9.445 8.619 0.826 RESID 505 (Y): N 129.195 129.195 128.871 0.324 RESID 505 (Y): HA 5.109 5.109 5.611 -0.502 RESID 505 (Y): C 173.063 173.063 173.852 -0.789 RESID 505 (Y): CA 57.280 57.280 55.836 1.444 RESID 505 (Y): CB 41.660 41.660 42.064 -0.404 RESID 505 (Y): H 9.858 9.858 9.675 0.183 RESID 506 (T): N 124.861 124.861 123.194 1.667 RESID 506 (T): HA 4.288 4.288 4.938 -0.650 RESID 506 (T): C 171.472 171.472 171.962 -0.490 RESID 506 (T): CA 58.917 58.917 59.212 -0.295 RESID 506 (T): CB 70.055 70.055 71.354 -1.299 RESID 506 (T): H 7.906 7.906 8.789 -0.883 RESID 507 (P): HA 4.006 4.006 4.732 -0.726 RESID 507 (P): C 176.975 176.975 176.771 0.204 RESID 507 (P): CA 62.998 62.998 62.521 0.477 RESID 507 (P): CB 32.374 32.374 33.234 -0.860 RESID 508 (G): N 108.823 108.823 109.640 -0.817 RESID 508 (G): C 173.757 173.757 173.221 0.536 RESID 508 (G): CA 44.078 44.078 43.820 0.258 RESID 508 (G): H 8.294 8.294 8.361 -0.067 RESID 509 (N): N 117.850 117.850 116.658 1.192 RESID 509 (N): HA 4.723 4.723 4.685 0.038 RESID 509 (N): C 176.078 176.078 174.499 1.579 RESID 509 (N): CA 52.906 52.906 52.703 0.202 RESID 509 (N): CB 39.922 39.922 39.255 0.667 RESID 509 (N): H 8.434 8.434 7.689 0.745 RESID 510 (S): N 114.973 114.973 115.072 -0.099 RESID 510 (S): HA 4.133 4.133 4.153 -0.020 RESID 510 (S): C 174.773 174.773 174.361 0.412 RESID 510 (S): CA 58.662 58.662 60.936 -2.274 RESID 510 (S): CB 62.209 62.209 61.993 0.216 RESID 510 (S): H 8.819 8.819 9.047 -0.228 RESID 511 (G): N 108.552 108.552 112.048 -3.496 RESID 511 (G): C 174.613 174.613 174.153 0.460 RESID 511 (G): CA 45.263 45.263 44.952 0.312 RESID 511 (G): H 8.472 8.472 8.612 -0.140 RESID 512 (N): N 119.035 119.035 119.125 -0.090 RESID 512 (N): HA 4.770 4.770 4.846 -0.076 RESID 512 (N): C 174.627 174.627 173.251 1.376 RESID 512 (N): CA 52.833 52.833 52.925 -0.092 RESID 512 (N): CB 39.771 39.771 40.659 -0.888 RESID 512 (N): H 7.985 7.985 8.356 -0.371 RESID 513 (A): N 123.854 123.854 121.388 2.466 RESID 513 (A): HA 4.604 4.604 4.481 0.123 RESID 513 (A): C 178.511 178.511 176.361 2.150 RESID 513 (A): CA 52.699 52.699 52.278 0.421 RESID 513 (A): CB 20.408 20.408 20.093 0.315 RESID 513 (A): H 8.442 8.442 8.174 0.268 RESID 514 (G): N 108.880 108.880 111.771 -2.891 RESID 514 (G): C 173.104 173.104 174.016 -0.912 RESID 514 (G): CA 44.895 44.895 45.276 -0.382 RESID 514 (G): H 8.353 8.353 8.501 -0.148 RESID 515 (T): N 110.444 110.444 116.140 -5.696 RESID 515 (T): HA 4.504 4.504 4.520 -0.016 RESID 515 (T): C 173.214 173.214 173.817 -0.603 RESID 515 (T): CA 60.947 60.947 60.781 0.166 RESID 515 (T): CB 72.111 72.111 70.604 1.507 RESID 515 (T): H 7.839 7.839 8.645 -0.806 RESID 516 (I): N 126.770 126.770 123.876 2.894 RESID 516 (I): HA 4.971 4.971 5.175 -0.204 RESID 516 (I): C 176.061 176.061 175.959 0.102 RESID 516 (I): CA 61.045 61.045 59.641 1.404 RESID 516 (I): CB 40.742 40.742 41.524 -0.782 RESID 516 (I): H 8.733 8.733 8.338 0.395 RESID 517 (T): N 121.307 121.307 119.463 1.844 RESID 517 (T): HA 4.693 4.693 4.713 -0.020 RESID 517 (T): C 173.622 173.622 173.820 -0.198 RESID 517 (T): CA 59.692 59.692 60.020 -0.328 RESID 517 (T): CB 71.290 71.290 71.323 -0.033 RESID 517 (T): H 9.270 9.270 8.949 0.321 RESID 518 (S): N 118.544 118.544 118.650 -0.106 RESID 518 (S): HA 4.548 4.548 4.685 -0.137 RESID 518 (S): C 175.405 175.405 174.002 1.403 RESID 518 (S): CA 59.662 59.662 58.285 1.377 RESID 518 (S): CB 63.836 63.836 63.158 0.678 RESID 518 (S): H 8.667 8.667 8.717 -0.050 RESID 519 (G): N 113.982 113.982 111.572 2.410 RESID 519 (G): C 171.714 171.714 172.743 -1.029 RESID 519 (G): CA 44.073 44.073 44.323 -0.250 RESID 519 (G): H 8.443 8.443 7.691 0.752 RESID 520 (A): N 120.741 120.741 125.587 -4.846 RESID 520 (A): HA 3.607 3.607 4.603 -0.996 RESID 520 (A): CA 49.463 49.463 51.004 -1.541 RESID 520 (A): CB 18.131 18.131 19.447 -1.315 RESID 520 (A): H 7.908 7.908 8.238 -0.330 RESID 521 (P): HA 4.042 4.042 4.376 -0.334 RESID 521 (P): C 175.467 175.467 176.473 -1.006 RESID 521 (P): CA 62.698 62.698 62.722 -0.024 RESID 521 (P): CB 31.864 31.864 32.316 -0.451 RESID 522 (A): N 122.930 122.930 125.733 -2.803 RESID 522 (A): HA 4.113 4.113 4.431 -0.318 RESID 522 (A): C 177.009 177.009 177.244 -0.235 RESID 522 (A): CA 51.956 51.956 51.698 0.258 RESID 522 (A): CB 19.689 19.689 18.023 1.666 RESID 522 (A): H 7.993 7.993 8.481 -0.488 N HA C CA CB H RESID 422 (T): -2.479 -0.217 0.856 -0.078 -0.479 0.292 RESID 423 (G): -1.371 ----- 0.945 -0.653 ----- 0.472 RESID 424 (N): 3.470 -0.471 0.898 0.659 -3.245 0.809 RESID 425 (K): -0.510 0.525 1.485 -0.551 -0.294 -0.058 RESID 426 (V): 1.997 -0.475 -0.063 0.759 -1.050 -0.075 RESID 427 (T): 1.879 0.083 -0.058 0.186 -0.884 -0.172 RESID 428 (I): 0.644 -0.290 1.267 -0.428 1.317 -0.499 RESID 429 (Y): ----- -0.235 -0.790 3.007 1.262 -0.160 RESID 430 (Y): -0.120 -0.649 -0.823 1.487 0.953 0.580 RESID 431 (K): 5.275 0.826 -1.683 0.681 0.926 0.665 RESID 432 (K): -0.001 -0.156 3.829 -4.120 -0.740 ----- RESID 433 (G): 0.066 ----- -0.319 1.022 ----- -1.114 RESID 434 (F): 2.055 0.095 0.818 -1.826 -2.066 0.378 RESID 435 (N): 3.304 -0.224 1.495 2.725 0.902 -0.051 RESID 436 (S): -4.717 -0.200 -0.725 -1.686 -0.126 -0.048 RESID 437 (P): ----- 0.511 0.203 0.369 0.404 ----- RESID 438 (Y): 3.652 0.081 0.128 1.728 0.069 0.600 RESID 439 (I): -2.132 0.083 -3.263 -0.971 0.562 0.092 RESID 440 (H): 3.484 0.537 1.229 -0.295 3.524 0.372 RESID 441 (Y): -1.405 0.139 0.040 1.702 0.855 0.309 RESID 442 (R): -4.257 -0.171 ----- -0.681 -1.205 -0.715 RESID 443 (P): ----- -0.033 0.327 0.249 -0.154 ----- RESID 444 (A): 0.005 -0.002 1.460 0.782 0.202 0.033 RESID 445 (G): 2.240 ----- 0.308 1.000 ----- 0.635 RESID 446 (G): 0.068 ----- 0.352 -0.201 ----- -0.056 RESID 447 (S): 2.619 0.023 0.362 -0.035 -0.394 0.394 RESID 448 (W): 0.251 -0.121 1.692 0.317 0.573 -0.166 RESID 449 (T): -3.815 -0.380 0.921 -0.556 0.744 -0.726 RESID 450 (A): -0.993 0.194 2.044 0.207 -0.060 0.045 RESID 451 (A): 2.598 -0.257 0.142 1.208 -2.392 0.882 RESID 452 (P): ----- -0.640 -3.478 1.323 1.420 ----- RESID 453 (G): -0.266 ----- 0.717 -1.340 ----- 1.304 RESID 454 (V): 3.708 0.109 -0.504 1.116 -0.639 0.947 RESID 455 (K): 0.035 -1.429 0.345 -0.242 -0.133 0.129 RESID 456 (M): -1.820 -0.212 -0.924 -0.308 2.303 -0.455 RESID 457 (Q): -0.110 0.235 -0.229 -2.197 1.337 -0.417 RESID 458 (D): 2.960 -0.002 1.623 2.074 -0.714 0.280 RESID 459 (A): -2.567 -0.371 -2.505 0.199 2.115 -0.467 RESID 460 (E): -5.961 0.361 -3.023 -0.766 -1.846 1.466 RESID 461 (I): 0.730 0.661 -1.396 -4.473 2.684 -1.300 RESID 462 (S): 10.133 -0.189 1.674 1.470 -0.043 1.001 RESID 463 (G): 3.971 ----- 1.057 -0.591 ----- 0.639 RESID 464 (Y): -3.181 0.904 2.417 -0.007 -0.680 -0.331 RESID 465 (A): 5.830 -0.032 0.161 0.680 2.378 0.617 RESID 466 (K): -0.149 0.386 -0.828 0.121 0.244 1.022 RESID 467 (I): -1.582 -0.115 -2.024 -0.222 0.296 -0.766 RESID 468 (T): -2.366 -0.164 0.061 0.819 -0.180 -0.390 RESID 469 (V): 1.374 0.043 -0.169 -0.408 -0.676 0.367 RESID 470 (D): 1.546 0.144 0.712 -1.184 -0.175 -0.003 RESID 471 (I): 2.723 -0.021 0.401 -0.060 -1.946 0.257 RESID 472 (G): 2.031 ----- 0.204 0.660 ----- 1.072 RESID 473 (S): 2.832 0.206 2.028 -1.141 0.602 0.448 RESID 474 (A): 2.567 -0.449 -0.726 1.365 -0.391 -0.098 RESID 475 (S): -6.646 0.176 -0.776 -1.034 1.453 -0.042 RESID 476 (Q): -0.117 0.288 -0.367 -0.818 0.175 -0.351 RESID 477 (L): 0.355 -0.348 -0.453 -0.270 1.039 -0.086 RESID 478 (E): 1.683 -0.269 -0.043 -0.961 -0.288 -0.627 RESID 479 (A): -1.522 -0.058 -0.465 0.366 1.450 0.064 RESID 480 (A): -1.139 -0.703 -0.423 0.319 0.455 0.599 RESID 481 (F): -5.047 0.999 1.844 1.526 0.662 -0.620 RESID 482 (N): -5.633 0.675 -1.789 1.711 -0.457 0.837 RESID 483 (D): -2.610 0.424 0.891 -0.974 1.472 -0.404 RESID 484 (G): 3.041 ----- -0.941 0.358 ----- 1.062 RESID 485 (N): 1.960 0.107 -0.333 -2.838 0.403 0.047 RESID 486 (N): -1.287 -0.739 0.219 1.431 -2.515 0.248 RESID 487 (N): -1.620 -0.063 -0.105 0.461 -1.580 -0.576 RESID 488 (W): -1.542 -0.228 0.597 1.705 0.558 0.118 RESID 489 (D): 2.479 -0.044 0.944 -0.872 -2.030 0.744 RESID 490 (S): 0.357 0.452 1.725 0.293 0.778 1.182 RESID 491 (N): 1.687 0.258 1.429 -0.583 -1.221 -0.082 RESID 492 (N): -1.913 -0.100 1.925 -0.892 -0.448 0.086 RESID 493 (T): 0.345 -0.510 0.038 2.269 1.358 0.278 RESID 494 (K): 2.219 -0.424 2.539 1.710 -3.384 -0.763 RESID 495 (N): -7.067 -0.744 -1.306 1.141 -1.095 0.411 RESID 496 (Y): -2.543 0.198 0.067 -0.747 1.542 0.322 RESID 497 (S): -0.065 0.142 0.234 0.347 -0.207 0.071 RESID 498 (F): -1.592 -0.055 0.735 0.571 -0.177 -0.600 RESID 499 (S): -0.473 0.224 -1.637 -0.310 1.103 0.226 RESID 500 (T): -0.830 -0.025 -0.823 0.991 0.587 -0.773 RESID 501 (G): -1.570 ----- 2.141 -0.833 ----- -0.066 RESID 502 (T): 3.782 0.196 1.540 1.447 -1.379 0.619 RESID 503 (S): 2.262 0.155 -1.229 1.786 1.045 -0.032 RESID 504 (T): -1.082 0.149 -0.100 -0.326 -0.636 0.826 RESID 505 (Y): 0.324 -0.502 -0.789 1.444 -0.404 0.183 RESID 506 (T): 1.667 -0.650 -0.490 -0.295 -1.299 -0.883 RESID 507 (P): ----- -0.726 0.204 0.477 -0.860 ----- RESID 508 (G): -0.817 ----- 0.536 0.258 ----- -0.067 RESID 509 (N): 1.192 0.038 1.579 0.202 0.667 0.745 RESID 510 (S): -0.099 -0.020 0.412 -2.274 0.216 -0.228 RESID 511 (G): -3.496 ----- 0.460 0.312 ----- -0.140 RESID 512 (N): -0.090 -0.076 1.376 -0.092 -0.888 -0.371 RESID 513 (A): 2.466 0.123 2.150 0.421 0.315 0.268 RESID 514 (G): -2.891 ----- -0.912 -0.382 ----- -0.148 RESID 515 (T): -5.696 -0.016 -0.603 0.166 1.507 -0.806 RESID 516 (I): 2.894 -0.204 0.102 1.404 -0.782 0.395 RESID 517 (T): 1.844 -0.020 -0.198 -0.328 -0.033 0.321 RESID 518 (S): -0.106 -0.137 1.403 1.377 0.678 -0.050 RESID 519 (G): 2.410 ----- -1.029 -0.250 ----- 0.752 RESID 520 (A): -4.846 -0.996 ----- -1.541 -1.315 -0.330 RESID 521 (P): ----- -0.334 -1.006 -0.024 -0.451 ----- RESID 522 (A): -2.803 -0.318 -0.235 0.258 1.666 -0.488 DATA CS_STAT_INFO N RMS: 2.894 ppm Count: 95 Average Difference: -0.022 +/- 2.910 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 114 Average Difference: 0.021 +/- 0.429 ppm DATA CS_STAT_INFO C RMS: 1.277 ppm Count: 100 Average Difference: -0.190 +/- 1.269 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 102 Average Difference: -0.109 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 88 Average Difference: -0.032 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 95 Average Difference: -0.104 +/- 0.564 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 173.360 0.807 RESID 421 (G): CA 45.259 45.259 45.392 -0.134 RESID 422 (T): N 113.380 113.380 117.371 -3.991 RESID 422 (T): HA 4.348 4.348 4.143 0.205 RESID 422 (T): C 174.773 174.773 174.590 0.183 RESID 422 (T): CA 61.357 61.357 62.880 -1.523 RESID 422 (T): CB 69.791 69.791 68.883 0.908 RESID 422 (T): H 8.099 8.099 8.103 -0.004 RESID 423 (G): N 113.124 113.124 116.237 -3.113 RESID 423 (G): C 173.909 173.909 173.306 0.603 RESID 423 (G): CA 45.058 45.058 45.353 -0.295 RESID 423 (G): H 8.770 8.770 8.589 0.180 RESID 424 (N): N 121.226 121.226 118.412 2.814 RESID 424 (N): HA 4.574 4.574 4.981 -0.407 RESID 424 (N): C 174.450 174.450 173.508 0.942 RESID 424 (N): CA 53.237 53.237 52.615 0.622 RESID 424 (N): CB 38.520 38.520 41.929 -3.409 RESID 424 (N): H 8.988 8.988 8.425 0.563 RESID 425 (K): N 119.587 119.587 120.517 -0.930 RESID 425 (K): HA 5.129 5.129 4.670 0.459 RESID 425 (K): C 176.281 176.281 174.640 1.641 RESID 425 (K): CA 54.394 54.394 55.359 -0.965 RESID 425 (K): CB 35.448 35.448 35.704 -0.256 RESID 425 (K): H 8.354 8.354 8.467 -0.113 RESID 426 (V): N 124.203 124.203 126.264 -2.061 RESID 426 (V): HA 4.462 4.462 4.956 -0.494 RESID 426 (V): C 174.564 174.564 174.655 -0.091 RESID 426 (V): CA 61.369 61.369 61.037 0.332 RESID 426 (V): CB 34.432 34.432 34.940 -0.508 RESID 426 (V): H 8.774 8.774 8.977 -0.203 RESID 427 (T): N 125.363 125.363 123.876 1.487 RESID 427 (T): HA 5.326 5.326 5.427 -0.101 RESID 427 (T): C 173.108 173.108 173.383 -0.275 RESID 427 (T): CA 61.752 61.752 61.269 0.483 RESID 427 (T): CB 69.860 69.860 70.599 -0.739 RESID 427 (T): H 8.851 8.851 9.146 -0.295 RESID 428 (I): N 127.015 127.015 126.187 0.828 RESID 428 (I): HA 4.656 4.656 4.842 -0.186 RESID 428 (I): C 175.404 175.404 174.237 1.167 RESID 428 (I): CA 59.880 59.880 60.420 -0.540 RESID 428 (I): CB 43.191 43.191 41.846 1.345 RESID 428 (I): H 8.628 8.628 9.175 -0.547 RESID 429 (Y): HA 5.169 5.169 5.457 -0.288 RESID 429 (Y): C 174.161 174.161 174.991 -0.830 RESID 429 (Y): CA 57.251 57.251 54.307 2.944 RESID 429 (Y): CB 40.383 40.383 39.278 1.105 RESID 429 (Y): H 9.069 9.069 9.244 -0.175 RESID 430 (Y): N 125.905 125.905 125.721 0.184 RESID 430 (Y): HA 4.990 4.990 5.671 -0.681 RESID 430 (Y): C 173.359 173.359 174.237 -0.878 RESID 430 (Y): CA 56.630 56.630 54.330 2.300 RESID 430 (Y): CB 42.942 42.942 41.822 1.121 RESID 430 (Y): H 9.500 9.500 9.047 0.453 RESID 431 (K): N 131.688 131.688 125.203 6.485 RESID 431 (K): HA 3.362 3.362 2.044 1.318 RESID 431 (K): C 172.929 172.929 174.584 -1.655 RESID 431 (K): CA 55.867 55.867 55.098 0.769 RESID 431 (K): CB 33.171 33.171 32.443 0.728 RESID 431 (K): H 8.410 8.410 8.174 0.236 RESID 432 (K): N 125.124 125.124 125.825 -0.701 RESID 432 (K): HA 3.872 3.872 3.752 0.120 RESID 432 (K): C 180.107 180.107 176.223 3.884 RESID 432 (K): CA 52.508 52.508 56.257 -3.749 RESID 432 (K): CB 31.654 31.654 32.210 -0.556 RESID 433 (G): N 112.761 112.761 112.359 0.402 RESID 433 (G): C 174.180 174.180 174.253 -0.073 RESID 433 (G): CA 46.342 46.342 45.170 1.171 RESID 433 (G): H 7.585 7.585 8.444 -0.859 RESID 434 (F): N 121.529 121.529 118.665 2.864 RESID 434 (F): HA 4.691 4.691 4.633 0.058 RESID 434 (F): C 175.899 175.899 175.860 0.039 RESID 434 (F): CA 57.157 57.157 59.003 -1.846 RESID 434 (F): CB 38.472 38.472 40.772 -2.300 RESID 434 (F): H 8.454 8.454 7.920 0.534 RESID 435 (N): N 117.583 117.583 116.566 1.017 RESID 435 (N): HA 4.399 4.399 4.560 -0.161 RESID 435 (N): C 176.259 176.259 173.678 2.581 RESID 435 (N): CA 56.521 56.521 53.951 2.570 RESID 435 (N): CB 39.366 39.366 38.025 1.341 RESID 435 (N): H 8.513 8.513 8.475 0.038 RESID 436 (S): N 112.889 112.889 117.300 -4.411 RESID 436 (S): HA 4.798 4.798 4.998 -0.200 RESID 436 (S): C 171.151 171.151 172.005 -0.854 RESID 436 (S): CA 53.721 53.721 56.163 -2.442 RESID 436 (S): CB 63.834 63.834 64.277 -0.443 RESID 436 (S): H 8.315 8.315 8.519 -0.204 RESID 437 (P): HA 4.562 4.562 4.846 -0.284 RESID 437 (P): C 175.812 175.812 175.961 -0.149 RESID 437 (P): CA 62.617 62.617 62.177 0.440 RESID 437 (P): CB 32.774 32.774 32.681 0.093 RESID 438 (Y): N 122.060 122.060 118.846 3.214 RESID 438 (Y): HA 4.830 4.830 4.857 -0.027 RESID 438 (Y): C 174.732 174.732 174.941 -0.209 RESID 438 (Y): CA 56.729 56.729 57.187 -0.458 RESID 438 (Y): CB 40.758 40.758 41.518 -0.760 RESID 438 (Y): H 9.072 9.072 8.583 0.489 RESID 439 (I): N 118.018 118.018 119.922 -1.904 RESID 439 (I): HA 4.988 4.988 4.902 0.086 RESID 439 (I): C 171.341 171.341 174.218 -2.877 RESID 439 (I): CA 58.573 58.573 59.605 -1.032 RESID 439 (I): CB 41.658 41.658 41.504 0.154 RESID 439 (I): H 9.164 9.164 9.228 -0.064 RESID 440 (H): N 133.346 133.346 129.677 3.669 RESID 440 (H): HA 5.375 5.375 4.836 0.539 RESID 440 (H): C 174.947 174.947 174.174 0.773 RESID 440 (H): CA 53.801 53.801 55.027 -1.226 RESID 440 (H): CB 35.001 35.001 32.654 2.347 RESID 440 (H): H 8.843 8.843 8.847 -0.004 RESID 441 (Y): N 121.863 121.863 121.982 -0.119 RESID 441 (Y): HA 6.057 6.057 5.793 0.264 RESID 441 (Y): C 173.567 173.567 173.331 0.236 RESID 441 (Y): CA 56.693 56.693 55.879 0.814 RESID 441 (Y): CB 42.796 42.796 42.157 0.638 RESID 441 (Y): H 8.231 8.231 8.298 -0.067 RESID 442 (R): N 116.788 116.788 121.149 -4.361 RESID 442 (R): HA 4.631 4.631 4.913 -0.282 RESID 442 (R): CA 52.360 52.360 53.380 -1.020 RESID 442 (R): CB 32.314 32.314 33.921 -1.607 RESID 442 (R): H 8.456 8.456 9.166 -0.710 RESID 443 (P): HA 4.507 4.507 4.584 -0.077 RESID 443 (P): C 176.258 176.258 176.035 0.223 RESID 443 (P): CA 62.244 62.244 61.925 0.319 RESID 443 (P): CB 32.197 32.197 32.309 -0.113 RESID 444 (A): N 125.666 125.666 126.368 -0.702 RESID 444 (A): HA 3.958 3.958 3.964 -0.006 RESID 444 (A): C 179.221 179.221 177.540 1.681 RESID 444 (A): CA 54.180 54.180 53.568 0.612 RESID 444 (A): CB 18.420 18.420 18.090 0.330 RESID 444 (A): H 8.230 8.230 8.284 -0.054 RESID 445 (G): N 112.217 112.217 110.089 2.128 RESID 445 (G): C 174.734 174.734 174.532 0.202 RESID 445 (G): CA 45.662 45.662 44.661 1.001 RESID 445 (G): H 8.591 8.591 7.913 0.678 RESID 446 (G): N 109.489 109.489 109.192 0.297 RESID 446 (G): C 173.379 173.379 172.912 0.467 RESID 446 (G): CA 44.117 44.117 44.541 -0.424 RESID 446 (G): H 8.380 8.380 8.435 -0.055 RESID 447 (S): N 117.275 117.275 114.073 3.202 RESID 447 (S): HA 4.637 4.637 4.506 0.131 RESID 447 (S): C 173.759 173.759 173.083 0.676 RESID 447 (S): CA 57.410 57.410 57.658 -0.248 RESID 447 (S): CB 65.022 65.022 65.702 -0.680 RESID 447 (S): H 8.585 8.585 8.238 0.347 RESID 448 (W): N 123.426 123.426 122.534 0.892 RESID 448 (W): HA 4.393 4.393 4.515 -0.122 RESID 448 (W): C 178.997 178.997 177.115 1.882 RESID 448 (W): CA 58.166 58.166 57.792 0.374 RESID 448 (W): CB 30.606 30.606 30.296 0.310 RESID 448 (W): H 8.346 8.346 8.389 -0.043 RESID 449 (T): N 111.168 111.168 113.331 -2.163 RESID 449 (T): HA 3.978 3.978 4.428 -0.450 RESID 449 (T): C 174.707 174.707 174.082 0.625 RESID 449 (T): CA 61.317 61.317 60.387 0.930 RESID 449 (T): CB 70.526 70.526 69.808 0.718 RESID 449 (T): H 7.888 7.888 9.220 -1.332 RESID 450 (A): N 122.982 122.982 124.589 -1.607 RESID 450 (A): HA 4.399 4.399 4.135 0.264 RESID 450 (A): C 178.443 178.443 177.042 1.401 RESID 450 (A): CA 51.884 51.884 52.115 -0.231 RESID 450 (A): CB 18.061 18.061 17.774 0.287 RESID 450 (A): H 8.383 8.383 8.317 0.066 RESID 451 (A): N 129.780 129.780 127.400 2.380 RESID 451 (A): HA 3.858 3.858 4.401 -0.543 RESID 451 (A): C 175.997 175.997 176.230 -0.233 RESID 451 (A): CA 51.811 51.811 50.793 1.018 RESID 451 (A): CB 16.246 16.246 18.852 -2.606 RESID 451 (A): H 8.778 8.778 7.957 0.821 RESID 452 (P): HA 3.844 3.844 4.684 -0.840 RESID 452 (P): C 173.297 173.297 177.134 -3.837 RESID 452 (P): CA 63.732 63.732 62.273 1.459 RESID 452 (P): CB 33.646 33.646 33.294 0.352 RESID 453 (G): N 112.150 112.150 111.163 0.987 RESID 453 (G): C 174.011 174.011 174.046 -0.035 RESID 453 (G): CA 43.995 43.995 45.727 -1.732 RESID 453 (G): H 8.685 8.685 8.009 0.676 RESID 454 (V): N 123.276 123.276 119.919 3.357 RESID 454 (V): HA 4.346 4.346 4.408 -0.062 RESID 454 (V): C 174.782 174.782 174.263 0.519 RESID 454 (V): CA 60.959 60.959 59.840 1.119 RESID 454 (V): CB 34.857 34.857 34.625 0.232 RESID 454 (V): H 9.287 9.287 8.215 1.072 RESID 455 (K): N 128.135 128.135 127.462 0.673 RESID 455 (K): HA 3.061 3.061 4.066 -1.005 RESID 455 (K): C 176.438 176.438 175.931 0.507 RESID 455 (K): CA 57.223 57.223 56.209 1.014 RESID 455 (K): CB 32.619 32.619 32.100 0.519 RESID 455 (K): H 8.443 8.443 8.435 0.008 RESID 456 (M): N 124.850 124.850 126.078 -1.228 RESID 456 (M): HA 4.207 4.207 4.152 0.055 RESID 456 (M): C 175.590 175.590 176.150 -0.560 RESID 456 (M): CA 56.409 56.409 57.327 -0.918 RESID 456 (M): CB 34.978 34.978 31.752 3.226 RESID 456 (M): H 8.121 8.121 8.272 -0.151 RESID 457 (Q): N 121.555 121.555 123.274 -1.719 RESID 457 (Q): HA 4.393 4.393 4.053 0.340 RESID 457 (Q): C 175.737 175.737 175.670 0.067 RESID 457 (Q): CA 54.783 54.783 57.093 -2.310 RESID 457 (Q): CB 30.307 30.307 29.027 1.280 RESID 457 (Q): H 8.441 8.441 8.589 -0.148 RESID 458 (D): N 121.629 121.629 118.986 2.643 RESID 458 (D): HA 4.731 4.731 4.561 0.170 RESID 458 (D): C 176.733 176.733 175.227 1.506 RESID 458 (D): CA 56.257 56.257 54.319 1.938 RESID 458 (D): CB 40.358 40.358 40.925 -0.567 RESID 458 (D): H 8.720 8.720 8.419 0.301 RESID 459 (A): N 122.646 122.646 125.156 -2.510 RESID 459 (A): HA 4.292 4.292 4.631 -0.339 RESID 459 (A): C 175.201 175.201 177.742 -2.541 RESID 459 (A): CA 50.556 50.556 50.257 0.299 RESID 459 (A): CB 21.948 21.948 19.875 2.073 RESID 459 (A): H 8.423 8.423 8.768 -0.345 RESID 460 (E): N 120.190 120.190 126.230 -6.040 RESID 460 (E): HA 4.307 4.307 3.922 0.385 RESID 460 (E): C 174.722 174.722 177.705 -2.983 RESID 460 (E): CA 57.519 57.519 58.298 -0.779 RESID 460 (E): CB 27.336 27.336 29.133 -1.797 RESID 460 (E): H 10.341 10.341 8.871 1.470 RESID 461 (I): N 119.473 119.473 118.518 0.955 RESID 461 (I): HA 4.311 4.311 3.685 0.626 RESID 461 (I): C 174.959 174.959 176.247 -1.288 RESID 461 (I): CA 58.966 58.966 63.322 -4.356 RESID 461 (I): CB 39.745 39.745 37.026 2.719 RESID 461 (I): H 6.466 6.466 7.766 -1.300 RESID 462 (S): N 121.292 121.292 111.267 10.025 RESID 462 (S): HA 4.297 4.297 4.488 -0.191 RESID 462 (S): C 175.624 175.624 173.668 1.956 RESID 462 (S): CA 60.112 60.112 58.301 1.811 RESID 462 (S): CB 63.116 63.116 63.049 0.067 RESID 462 (S): H 8.584 8.584 7.675 0.909 RESID 463 (G): N 111.896 111.896 107.238 4.658 RESID 463 (G): C 173.823 173.823 173.264 0.559 RESID 463 (G): CA 44.879 44.879 45.426 -0.547 RESID 463 (G): H 8.623 8.623 7.945 0.678 RESID 464 (Y): N 116.379 116.379 119.860 -3.481 RESID 464 (Y): HA 5.698 5.698 4.709 0.989 RESID 464 (Y): C 175.693 175.693 173.246 2.447 RESID 464 (Y): CA 56.612 56.612 56.459 0.153 RESID 464 (Y): CB 41.924 41.924 42.480 -0.556 RESID 464 (Y): H 7.803 7.803 8.083 -0.280 RESID 465 (A): N 126.206 126.206 119.911 6.295 RESID 465 (A): HA 5.337 5.337 5.377 -0.040 RESID 465 (A): C 176.129 176.129 175.707 0.422 RESID 465 (A): CA 50.456 50.456 49.819 0.637 RESID 465 (A): CB 24.346 24.346 22.109 2.237 RESID 465 (A): H 9.910 9.910 9.107 0.803 RESID 466 (K): N 120.226 120.226 120.555 -0.329 RESID 466 (K): HA 5.672 5.672 5.324 0.348 RESID 466 (K): C 173.880 173.880 174.784 -0.904 RESID 466 (K): CA 55.406 55.406 55.188 0.218 RESID 466 (K): CB 37.160 37.160 36.533 0.627 RESID 466 (K): H 9.373 9.373 8.326 1.047 RESID 467 (I): N 120.505 120.505 120.961 -0.456 RESID 467 (I): HA 4.403 4.403 4.650 -0.247 RESID 467 (I): C 171.247 171.247 173.225 -1.978 RESID 467 (I): CA 60.382 60.382 60.477 -0.095 RESID 467 (I): CB 42.534 42.534 42.744 -0.210 RESID 467 (I): H 8.085 8.085 8.720 -0.635 RESID 468 (T): N 122.247 122.247 125.045 -2.798 RESID 468 (T): HA 5.301 5.301 5.395 -0.094 RESID 468 (T): C 173.694 173.694 173.570 0.124 RESID 468 (T): CA 61.871 61.871 60.936 0.935 RESID 468 (T): CB 70.649 70.649 70.138 0.511 RESID 468 (T): H 7.954 7.954 8.213 -0.259 RESID 469 (V): N 126.076 126.076 124.269 1.807 RESID 469 (V): HA 4.111 4.111 4.110 0.001 RESID 469 (V): C 173.826 173.826 173.999 -0.173 RESID 469 (V): CA 60.199 60.199 60.311 -0.112 RESID 469 (V): CB 35.049 35.049 35.324 -0.275 RESID 469 (V): H 9.242 9.242 9.041 0.201 RESID 470 (D): N 126.346 126.346 125.629 0.717 RESID 470 (D): HA 4.913 4.913 4.736 0.177 RESID 470 (D): C 177.013 177.013 176.282 0.731 RESID 470 (D): CA 53.014 53.014 54.103 -1.089 RESID 470 (D): CB 41.919 41.919 41.953 -0.034 RESID 470 (D): H 8.476 8.476 8.568 -0.092 RESID 471 (I): N 118.935 118.935 117.092 1.843 RESID 471 (I): HA 4.538 4.538 4.611 -0.073 RESID 471 (I): C 176.991 176.991 176.079 0.912 RESID 471 (I): CA 59.992 59.992 59.761 0.231 RESID 471 (I): CB 38.002 38.002 39.202 -1.200 RESID 471 (I): H 8.728 8.728 8.257 0.471 RESID 472 (G): N 114.498 114.498 110.479 4.019 RESID 472 (G): C 174.971 174.971 174.458 0.513 RESID 472 (G): CA 47.668 47.668 47.052 0.616 RESID 472 (G): H 9.078 9.078 9.102 -0.024 RESID 473 (S): N 120.546 120.546 116.195 4.351 RESID 473 (S): HA 4.426 4.426 4.332 0.094 RESID 473 (S): C 174.975 174.975 172.931 2.044 RESID 473 (S): CA 58.417 58.417 58.738 -0.321 RESID 473 (S): CB 63.632 63.632 64.021 -0.389 RESID 473 (S): H 8.808 8.808 8.310 0.498 RESID 474 (A): N 125.402 125.402 124.793 0.609 RESID 474 (A): HA 4.366 4.366 4.764 -0.398 RESID 474 (A): C 176.116 176.116 176.621 -0.505 RESID 474 (A): CA 52.372 52.372 51.086 1.286 RESID 474 (A): CB 20.315 20.315 21.077 -0.762 RESID 474 (A): H 7.738 7.738 8.160 -0.422 RESID 475 (S): N 110.149 110.149 117.097 -6.948 RESID 475 (S): HA 4.539 4.539 4.315 0.224 RESID 475 (S): C 173.662 173.662 174.267 -0.605 RESID 475 (S): CA 58.121 58.121 59.696 -1.575 RESID 475 (S): CB 65.000 65.000 63.620 1.380 RESID 475 (S): H 8.756 8.756 8.758 -0.002 RESID 476 (Q): N 117.023 117.023 117.020 0.003 RESID 476 (Q): HA 5.058 5.058 4.860 0.198 RESID 476 (Q): C 173.042 173.042 173.105 -0.063 RESID 476 (Q): CA 54.224 54.224 55.074 -0.850 RESID 476 (Q): CB 33.609 33.609 33.722 -0.113 RESID 476 (Q): H 7.139 7.139 7.318 -0.179 RESID 477 (L): N 121.156 121.156 121.813 -0.657 RESID 477 (L): HA 4.746 4.746 5.100 -0.354 RESID 477 (L): C 173.922 173.922 174.355 -0.433 RESID 477 (L): CA 53.508 53.508 54.577 -1.069 RESID 477 (L): CB 47.280 47.280 46.530 0.750 RESID 477 (L): H 9.149 9.149 9.309 -0.160 RESID 478 (E): N 126.375 126.375 126.855 -0.480 RESID 478 (E): HA 5.356 5.356 5.492 -0.136 RESID 478 (E): C 175.481 175.481 175.282 0.199 RESID 478 (E): CA 54.597 54.597 55.346 -0.749 RESID 478 (E): CB 32.759 32.759 32.844 -0.085 RESID 478 (E): H 8.558 8.558 9.090 -0.532 RESID 479 (A): N 124.321 124.321 127.942 -3.621 RESID 479 (A): HA 5.792 5.792 5.420 0.372 RESID 479 (A): C 174.955 174.955 175.320 -0.365 RESID 479 (A): CA 51.141 51.141 50.923 0.218 RESID 479 (A): CB 25.094 25.094 24.015 1.079 RESID 479 (A): H 9.614 9.614 9.486 0.128 RESID 480 (A): N 120.954 120.954 121.442 -0.488 RESID 480 (A): HA 4.794 4.794 5.058 -0.264 RESID 480 (A): C 174.782 174.782 175.145 -0.363 RESID 480 (A): CA 51.257 51.257 50.369 0.888 RESID 480 (A): CB 23.214 23.214 22.673 0.541 RESID 480 (A): H 9.346 9.346 9.212 0.134 RESID 481 (F): N 117.021 117.021 120.051 -3.030 RESID 481 (F): HA 5.884 5.884 4.892 0.992 RESID 481 (F): C 175.044 175.044 173.271 1.773 RESID 481 (F): CA 56.588 56.588 55.096 1.492 RESID 481 (F): CB 43.263 43.263 42.577 0.686 RESID 481 (F): H 8.351 8.351 8.836 -0.485 RESID 482 (N): N 116.362 116.362 122.319 -5.957 RESID 482 (N): HA 5.108 5.108 4.447 0.661 RESID 482 (N): C 172.088 172.088 174.450 -2.362 RESID 482 (N): CA 53.710 53.710 51.687 2.023 RESID 482 (N): CB 41.348 41.348 40.778 0.570 RESID 482 (N): H 9.077 9.077 8.376 0.701 RESID 483 (D): N 118.002 118.002 119.511 -1.509 RESID 483 (D): HA 4.184 4.184 4.094 0.090 RESID 483 (D): C 177.271 177.271 177.261 0.010 RESID 483 (D): CA 52.301 52.301 54.302 -2.001 RESID 483 (D): CB 40.887 40.887 40.052 0.835 RESID 483 (D): H 7.482 7.482 7.995 -0.513 RESID 484 (G): N 110.602 110.602 107.780 2.822 RESID 484 (G): C 173.156 173.156 173.856 -0.700 RESID 484 (G): CA 45.615 45.615 45.057 0.558 RESID 484 (G): H 8.696 8.696 7.389 1.307 RESID 485 (N): N 120.867 120.867 119.229 1.638 RESID 485 (N): HA 4.704 4.704 4.580 0.124 RESID 485 (N): C 174.442 174.442 174.705 -0.263 RESID 485 (N): CA 52.311 52.311 54.625 -2.314 RESID 485 (N): CB 39.491 39.491 39.126 0.365 RESID 485 (N): H 8.371 8.371 8.365 0.006 RESID 486 (N): N 113.518 113.518 115.067 -1.549 RESID 486 (N): HA 4.178 4.178 4.835 -0.657 RESID 486 (N): C 173.845 173.845 173.596 0.249 RESID 486 (N): CA 54.486 54.486 52.888 1.598 RESID 486 (N): CB 38.267 38.267 40.782 -2.515 RESID 486 (N): H 8.700 8.700 8.265 0.435 RESID 487 (N): N 118.464 118.464 120.027 -1.563 RESID 487 (N): HA 5.058 5.058 5.079 -0.021 RESID 487 (N): C 173.449 173.449 173.336 0.113 RESID 487 (N): CA 53.268 53.268 52.737 0.531 RESID 487 (N): CB 38.813 38.813 40.261 -1.448 RESID 487 (N): H 7.975 7.975 8.335 -0.360 RESID 488 (W): N 120.817 120.817 122.379 -1.562 RESID 488 (W): HA 4.822 4.822 4.917 -0.095 RESID 488 (W): C 176.268 176.268 175.665 0.603 RESID 488 (W): CA 57.178 57.178 55.841 1.337 RESID 488 (W): CB 32.331 32.331 31.826 0.506 RESID 488 (W): H 8.771 8.771 8.664 0.107 RESID 489 (D): N 122.179 122.179 118.298 3.881 RESID 489 (D): HA 5.196 5.196 5.088 0.108 RESID 489 (D): C 175.441 175.441 174.381 1.060 RESID 489 (D): CA 53.345 53.345 54.758 -1.413 RESID 489 (D): CB 41.968 41.968 42.916 -0.948 RESID 489 (D): H 9.795 9.795 8.985 0.810 RESID 490 (S): N 117.314 117.314 118.242 -0.928 RESID 490 (S): HA 5.084 5.084 3.758 1.326 RESID 490 (S): C 175.277 175.277 174.493 0.784 RESID 490 (S): CA 56.099 56.099 55.797 0.302 RESID 490 (S): CB 66.550 66.550 66.693 -0.143 RESID 490 (S): H 9.238 9.238 7.876 1.362 RESID 491 (N): N 122.911 122.911 119.349 3.562 RESID 491 (N): HA 4.367 4.367 4.604 -0.237 RESID 491 (N): C 176.857 176.857 175.570 1.287 RESID 491 (N): CA 53.192 53.192 55.783 -2.591 RESID 491 (N): CB 35.574 35.574 38.541 -2.966 RESID 491 (N): H 8.536 8.536 8.212 0.324 RESID 492 (N): N 116.146 116.146 111.121 5.025 RESID 492 (N): HA 4.385 4.385 4.679 -0.294 RESID 492 (N): C 176.335 176.335 174.048 2.287 RESID 492 (N): CA 54.488 54.488 53.937 0.551 RESID 492 (N): CB 37.331 37.331 38.521 -1.190 RESID 492 (N): H 9.086 9.086 8.201 0.885 RESID 493 (T): N 110.420 110.420 110.787 -0.367 RESID 493 (T): HA 3.779 3.779 4.309 -0.530 RESID 493 (T): C 173.194 173.194 172.952 0.242 RESID 493 (T): CA 65.027 65.027 63.106 1.921 RESID 493 (T): CB 69.730 69.730 68.336 1.394 RESID 493 (T): H 7.782 7.782 8.051 -0.269 RESID 494 (K): N 121.968 121.968 119.567 2.401 RESID 494 (K): HA 4.067 4.067 4.353 -0.286 RESID 494 (K): C 177.470 177.470 174.820 2.650 RESID 494 (K): CA 58.009 58.009 56.700 1.309 RESID 494 (K): CB 32.586 32.586 35.158 -2.572 RESID 494 (K): H 7.652 7.652 8.038 -0.386 RESID 495 (N): N 108.525 108.525 113.760 -5.235 RESID 495 (N): HA 3.930 3.930 4.331 -0.401 RESID 495 (N): C 172.085 172.085 173.317 -1.232 RESID 495 (N): CA 54.413 54.413 52.731 1.682 RESID 495 (N): CB 39.048 39.048 38.673 0.375 RESID 495 (N): H 8.197 8.197 7.655 0.542 RESID 496 (Y): N 118.076 118.076 116.924 1.152 RESID 496 (Y): HA 4.793 4.793 4.702 0.091 RESID 496 (Y): C 175.074 175.074 174.974 0.100 RESID 496 (Y): CA 57.671 57.671 56.353 1.317 RESID 496 (Y): CB 41.785 41.785 41.071 0.714 RESID 496 (Y): H 9.133 9.133 8.690 0.443 RESID 497 (S): N 116.400 116.400 115.638 0.762 RESID 497 (S): HA 5.345 5.345 4.968 0.377 RESID 497 (S): C 173.130 173.130 172.765 0.365 RESID 497 (S): CA 57.191 57.191 56.025 1.166 RESID 497 (S): CB 64.293 64.293 64.455 -0.162 RESID 497 (S): H 8.204 8.204 8.119 0.085 RESID 498 (F): N 123.023 123.023 125.174 -2.151 RESID 498 (F): HA 4.810 4.810 4.915 -0.105 RESID 498 (F): C 175.275 175.275 174.619 0.656 RESID 498 (F): CA 57.007 57.007 56.686 0.321 RESID 498 (F): CB 42.989 42.989 43.450 -0.461 RESID 498 (F): H 9.054 9.054 9.373 -0.319 RESID 499 (S): N 117.002 117.002 117.361 -0.359 RESID 499 (S): HA 4.997 4.997 4.852 0.145 RESID 499 (S): C 173.356 173.356 175.155 -1.799 RESID 499 (S): CA 57.357 57.357 57.385 -0.028 RESID 499 (S): CB 65.301 65.301 64.563 0.738 RESID 499 (S): H 8.804 8.804 8.639 0.165 RESID 500 (T): N 112.529 112.529 114.854 -2.325 RESID 500 (T): HA 3.820 3.820 3.942 -0.122 RESID 500 (T): C 174.378 174.378 175.494 -1.116 RESID 500 (T): CA 64.220 64.220 63.631 0.589 RESID 500 (T): CB 69.475 69.475 69.070 0.405 RESID 500 (T): H 7.559 7.559 8.143 -0.584 RESID 501 (G): N 112.234 112.234 113.863 -1.629 RESID 501 (G): C 174.342 174.342 172.370 1.972 RESID 501 (G): CA 43.795 43.795 44.728 -0.933 RESID 501 (G): H 8.409 8.409 8.490 -0.081 RESID 502 (T): N 120.411 120.411 118.449 1.962 RESID 502 (T): HA 5.487 5.487 5.238 0.249 RESID 502 (T): C 174.798 174.798 173.313 1.485 RESID 502 (T): CA 62.497 62.497 60.645 1.852 RESID 502 (T): CB 69.978 69.978 71.440 -1.462 RESID 502 (T): H 8.729 8.729 8.190 0.539 RESID 503 (S): N 123.023 123.023 120.630 2.393 RESID 503 (S): HA 5.409 5.409 5.265 0.144 RESID 503 (S): C 171.976 171.976 173.064 -1.088 RESID 503 (S): CA 58.675 58.675 56.844 1.831 RESID 503 (S): CB 67.607 67.607 66.470 1.137 RESID 503 (S): H 9.121 9.121 9.121 0.000 RESID 504 (T): N 118.388 118.388 119.177 -0.789 RESID 504 (T): HA 5.241 5.241 5.184 0.057 RESID 504 (T): C 172.930 172.930 172.882 0.048 RESID 504 (T): CA 62.672 62.672 62.237 0.435 RESID 504 (T): CB 70.641 70.641 71.463 -0.822 RESID 504 (T): H 9.445 9.445 8.887 0.558 RESID 505 (Y): N 129.195 129.195 128.595 0.600 RESID 505 (Y): HA 5.109 5.109 5.453 -0.344 RESID 505 (Y): C 173.063 173.063 173.818 -0.755 RESID 505 (Y): CA 57.280 57.280 56.234 1.046 RESID 505 (Y): CB 41.660 41.660 42.236 -0.576 RESID 505 (Y): H 9.858 9.858 9.637 0.221 RESID 506 (T): N 124.861 124.861 123.544 1.317 RESID 506 (T): HA 4.288 4.288 4.994 -0.706 RESID 506 (T): C 171.472 171.472 171.954 -0.482 RESID 506 (T): CA 58.917 58.917 59.218 -0.301 RESID 506 (T): CB 70.055 70.055 70.912 -0.857 RESID 506 (T): H 7.906 7.906 8.785 -0.879 RESID 507 (P): HA 4.006 4.006 4.556 -0.550 RESID 507 (P): C 176.975 176.975 176.478 0.497 RESID 507 (P): CA 62.998 62.998 62.606 0.392 RESID 507 (P): CB 32.374 32.374 32.514 -0.140 RESID 508 (G): N 108.823 108.823 110.730 -1.907 RESID 508 (G): C 173.757 173.757 174.288 -0.531 RESID 508 (G): CA 44.078 44.078 44.791 -0.713 RESID 508 (G): H 8.294 8.294 8.986 -0.692 RESID 509 (N): N 117.850 117.850 113.956 3.894 RESID 509 (N): HA 4.723 4.723 4.655 0.068 RESID 509 (N): C 176.078 176.078 174.063 2.015 RESID 509 (N): CA 52.906 52.906 52.605 0.301 RESID 509 (N): CB 39.922 39.922 39.052 0.870 RESID 509 (N): H 8.434 8.434 7.683 0.751 RESID 510 (S): N 114.973 114.973 115.410 -0.437 RESID 510 (S): HA 4.133 4.133 4.226 -0.093 RESID 510 (S): C 174.773 174.773 175.884 -1.111 RESID 510 (S): CA 58.662 58.662 61.273 -2.611 RESID 510 (S): CB 62.209 62.209 63.339 -1.130 RESID 510 (S): H 8.819 8.819 8.512 0.307 RESID 511 (G): N 108.552 108.552 107.793 0.759 RESID 511 (G): C 174.613 174.613 174.696 -0.083 RESID 511 (G): CA 45.263 45.263 45.484 -0.221 RESID 511 (G): H 8.472 8.472 8.389 0.083 RESID 512 (N): N 119.035 119.035 119.010 0.025 RESID 512 (N): HA 4.770 4.770 4.752 0.018 RESID 512 (N): C 174.627 174.627 175.116 -0.489 RESID 512 (N): CA 52.833 52.833 52.729 0.104 RESID 512 (N): CB 39.771 39.771 39.983 -0.212 RESID 512 (N): H 7.985 7.985 8.047 -0.062 RESID 513 (A): N 123.854 123.854 122.857 0.997 RESID 513 (A): HA 4.604 4.604 4.623 -0.019 RESID 513 (A): C 178.511 178.511 175.827 2.684 RESID 513 (A): CA 52.699 52.699 51.591 1.108 RESID 513 (A): CB 20.408 20.408 20.876 -0.468 RESID 513 (A): H 8.442 8.442 8.243 0.199 RESID 514 (G): N 108.880 108.880 106.530 2.350 RESID 514 (G): C 173.104 173.104 174.037 -0.933 RESID 514 (G): CA 44.895 44.895 44.253 0.642 RESID 514 (G): H 8.353 8.353 8.267 0.086 RESID 515 (T): N 110.444 110.444 119.220 -8.776 RESID 515 (T): HA 4.504 4.504 4.536 -0.032 RESID 515 (T): C 173.214 173.214 173.575 -0.361 RESID 515 (T): CA 60.947 60.947 60.772 0.175 RESID 515 (T): CB 72.111 72.111 70.241 1.870 RESID 515 (T): H 7.839 7.839 8.496 -0.657 RESID 516 (I): N 126.770 126.770 124.592 2.178 RESID 516 (I): HA 4.971 4.971 5.155 -0.184 RESID 516 (I): C 176.061 176.061 175.960 0.101 RESID 516 (I): CA 61.045 61.045 59.576 1.469 RESID 516 (I): CB 40.742 40.742 41.608 -0.866 RESID 516 (I): H 8.733 8.733 8.200 0.533 RESID 517 (T): N 121.307 121.307 118.894 2.413 RESID 517 (T): HA 4.693 4.693 4.748 -0.055 RESID 517 (T): C 173.622 173.622 173.605 0.017 RESID 517 (T): CA 59.692 59.692 59.757 -0.065 RESID 517 (T): CB 71.290 71.290 71.438 -0.148 RESID 517 (T): H 9.270 9.270 9.024 0.246 RESID 518 (S): N 118.544 118.544 117.063 1.481 RESID 518 (S): HA 4.548 4.548 4.694 -0.146 RESID 518 (S): C 175.405 175.405 174.017 1.388 RESID 518 (S): CA 59.662 59.662 57.584 2.079 RESID 518 (S): CB 63.836 63.836 62.412 1.424 RESID 518 (S): H 8.667 8.667 8.545 0.122 RESID 519 (G): N 113.982 113.982 110.830 3.152 RESID 519 (G): C 171.714 171.714 172.772 -1.058 RESID 519 (G): CA 44.073 44.073 44.565 -0.492 RESID 519 (G): H 8.443 8.443 7.610 0.833 RESID 520 (A): N 120.741 120.741 125.716 -4.975 RESID 520 (A): HA 3.607 3.607 4.620 -1.013 RESID 520 (A): CA 49.463 49.463 50.909 -1.446 RESID 520 (A): CB 18.131 18.131 19.343 -1.212 RESID 520 (A): H 7.908 7.908 8.204 -0.296 RESID 521 (P): HA 4.042 4.042 4.384 -0.342 RESID 521 (P): C 175.467 175.467 176.334 -0.867 RESID 521 (P): CA 62.698 62.698 62.767 -0.069 RESID 521 (P): CB 31.864 31.864 32.327 -0.463 RESID 522 (A): N 122.930 122.930 125.657 -2.727 RESID 522 (A): HA 4.113 4.113 4.444 -0.331 RESID 522 (A): C 177.009 177.009 177.401 -0.392 RESID 522 (A): CA 51.956 51.956 51.679 0.277 RESID 522 (A): CB 19.689 19.689 18.141 1.548 RESID 522 (A): H 7.993 7.993 8.427 -0.434 N HA C CA CB H RESID 422 (T): -3.991 0.205 0.183 -1.523 0.908 -0.004 RESID 423 (G): -3.113 ----- 0.603 -0.295 ----- 0.180 RESID 424 (N): 2.814 -0.407 0.942 0.622 -3.409 0.563 RESID 425 (K): -0.930 0.459 1.641 -0.965 -0.256 -0.113 RESID 426 (V): -2.061 -0.494 -0.091 0.332 -0.508 -0.203 RESID 427 (T): 1.487 -0.101 -0.275 0.483 -0.739 -0.295 RESID 428 (I): 0.828 -0.186 1.167 -0.540 1.345 -0.547 RESID 429 (Y): ----- -0.288 -0.830 2.944 1.105 -0.175 RESID 430 (Y): 0.184 -0.681 -0.878 2.300 1.121 0.453 RESID 431 (K): 6.485 1.318 -1.655 0.769 0.728 0.236 RESID 432 (K): -0.701 0.120 3.884 -3.749 -0.556 ----- RESID 433 (G): 0.402 ----- -0.073 1.171 ----- -0.859 RESID 434 (F): 2.864 0.058 0.039 -1.846 -2.300 0.534 RESID 435 (N): 1.017 -0.161 2.581 2.570 1.341 0.038 RESID 436 (S): -4.411 -0.200 -0.854 -2.442 -0.443 -0.204 RESID 437 (P): ----- -0.284 -0.149 0.440 0.093 ----- RESID 438 (Y): 3.214 -0.027 -0.209 -0.458 -0.760 0.489 RESID 439 (I): -1.904 0.086 -2.877 -1.032 0.154 -0.064 RESID 440 (H): 3.669 0.539 0.773 -1.226 2.347 -0.004 RESID 441 (Y): -0.119 0.264 0.236 0.814 0.638 -0.067 RESID 442 (R): -4.361 -0.282 ----- -1.020 -1.607 -0.710 RESID 443 (P): ----- -0.077 0.223 0.319 -0.113 ----- RESID 444 (A): -0.702 -0.006 1.681 0.612 0.330 -0.054 RESID 445 (G): 2.128 ----- 0.202 1.001 ----- 0.678 RESID 446 (G): 0.297 ----- 0.467 -0.424 ----- -0.055 RESID 447 (S): 3.202 0.131 0.676 -0.248 -0.680 0.347 RESID 448 (W): 0.892 -0.122 1.882 0.374 0.310 -0.043 RESID 449 (T): -2.163 -0.450 0.625 0.930 0.718 -1.332 RESID 450 (A): -1.607 0.264 1.401 -0.231 0.287 0.066 RESID 451 (A): 2.380 -0.543 -0.233 1.018 -2.606 0.821 RESID 452 (P): ----- -0.840 -3.837 1.459 0.352 ----- RESID 453 (G): 0.987 ----- -0.035 -1.732 ----- 0.676 RESID 454 (V): 3.357 -0.062 0.519 1.119 0.232 1.072 RESID 455 (K): 0.673 -1.005 0.507 1.014 0.519 0.008 RESID 456 (M): -1.228 0.055 -0.560 -0.918 3.226 -0.151 RESID 457 (Q): -1.719 0.340 0.067 -2.310 1.280 -0.148 RESID 458 (D): 2.643 0.170 1.506 1.938 -0.567 0.301 RESID 459 (A): -2.510 -0.339 -2.541 0.299 2.073 -0.345 RESID 460 (E): -6.040 0.385 -2.983 -0.779 -1.797 1.470 RESID 461 (I): 0.955 0.626 -1.288 -4.356 2.719 -1.300 RESID 462 (S): 10.025 -0.191 1.956 1.811 0.067 0.909 RESID 463 (G): 4.658 ----- 0.559 -0.547 ----- 0.678 RESID 464 (Y): -3.481 0.989 2.447 0.153 -0.556 -0.280 RESID 465 (A): 6.295 -0.040 0.422 0.637 2.237 0.803 RESID 466 (K): -0.329 0.348 -0.904 0.218 0.627 1.047 RESID 467 (I): -0.456 -0.247 -1.978 -0.095 -0.210 -0.635 RESID 468 (T): -2.798 -0.094 0.124 0.935 0.511 -0.259 RESID 469 (V): 1.807 0.001 -0.173 -0.112 -0.275 0.201 RESID 470 (D): 0.717 0.177 0.731 -1.089 -0.034 -0.092 RESID 471 (I): 1.843 -0.073 0.912 0.231 -1.200 0.471 RESID 472 (G): 4.019 ----- 0.513 0.616 ----- -0.024 RESID 473 (S): 4.351 0.094 2.044 -0.321 -0.389 0.498 RESID 474 (A): 0.609 -0.398 -0.505 1.286 -0.762 -0.422 RESID 475 (S): -6.948 0.224 -0.605 -1.575 1.380 -0.002 RESID 476 (Q): 0.003 0.198 -0.063 -0.850 -0.113 -0.179 RESID 477 (L): -0.657 -0.354 -0.433 -1.069 0.750 -0.160 RESID 478 (E): -0.480 -0.136 0.199 -0.749 -0.085 -0.532 RESID 479 (A): -3.621 0.372 -0.365 0.218 1.079 0.128 RESID 480 (A): -0.488 -0.264 -0.363 0.888 0.541 0.134 RESID 481 (F): -3.030 0.992 1.773 1.492 0.686 -0.485 RESID 482 (N): -5.957 0.661 -2.362 2.023 0.570 0.701 RESID 483 (D): -1.509 0.090 0.010 -2.001 0.835 -0.513 RESID 484 (G): 2.822 ----- -0.700 0.558 ----- 1.307 RESID 485 (N): 1.638 0.124 -0.263 -2.314 0.365 0.006 RESID 486 (N): -1.549 -0.657 0.249 1.598 -2.515 0.435 RESID 487 (N): -1.563 -0.021 0.113 0.531 -1.448 -0.360 RESID 488 (W): -1.562 -0.095 0.603 1.337 0.506 0.107 RESID 489 (D): 3.881 0.108 1.060 -1.413 -0.948 0.810 RESID 490 (S): -0.928 1.326 0.784 0.302 -0.143 1.362 RESID 491 (N): 3.562 -0.237 1.287 -2.591 -2.966 0.324 RESID 492 (N): 5.025 -0.294 2.287 0.551 -1.190 0.885 RESID 493 (T): -0.367 -0.530 0.242 1.921 1.394 -0.269 RESID 494 (K): 2.401 -0.286 2.650 1.309 -2.572 -0.386 RESID 495 (N): -5.235 -0.401 -1.232 1.682 0.375 0.542 RESID 496 (Y): 1.152 0.091 0.100 1.317 0.714 0.443 RESID 497 (S): 0.762 0.377 0.365 1.166 -0.162 0.085 RESID 498 (F): -2.151 -0.105 0.656 0.321 -0.461 -0.319 RESID 499 (S): -0.359 0.145 -1.799 -0.028 0.738 0.165 RESID 500 (T): -2.325 -0.122 -1.116 0.589 0.405 -0.584 RESID 501 (G): -1.629 ----- 1.972 -0.933 ----- -0.081 RESID 502 (T): 1.962 0.249 1.485 1.852 -1.462 0.539 RESID 503 (S): 2.393 0.144 -1.088 1.831 1.137 0.000 RESID 504 (T): -0.789 0.057 0.048 0.435 -0.822 0.558 RESID 505 (Y): 0.600 -0.344 -0.755 1.046 -0.576 0.221 RESID 506 (T): 1.317 -0.706 -0.482 -0.301 -0.857 -0.879 RESID 507 (P): ----- -0.550 0.497 0.392 -0.140 ----- RESID 508 (G): -1.907 ----- -0.531 -0.713 ----- -0.692 RESID 509 (N): 3.894 0.068 2.015 0.301 0.870 0.751 RESID 510 (S): -0.437 -0.093 -1.111 -2.611 -1.130 0.307 RESID 511 (G): 0.759 ----- -0.083 -0.221 ----- 0.083 RESID 512 (N): 0.025 0.018 -0.489 0.104 -0.212 -0.062 RESID 513 (A): 0.997 -0.019 2.684 1.108 -0.468 0.199 RESID 514 (G): 2.350 ----- -0.933 0.642 ----- 0.086 RESID 515 (T): -8.776 -0.032 -0.361 0.175 1.870 -0.657 RESID 516 (I): 2.178 -0.184 0.101 1.469 -0.866 0.533 RESID 517 (T): 2.413 -0.055 0.017 -0.065 -0.148 0.246 RESID 518 (S): 1.481 -0.146 1.388 2.079 1.424 0.122 RESID 519 (G): 3.152 ----- -1.058 -0.492 ----- 0.833 RESID 520 (A): -4.975 -1.013 ----- -1.446 -1.212 -0.296 RESID 521 (P): ----- -0.342 -0.867 -0.069 -0.463 ----- RESID 522 (A): -2.727 -0.331 -0.392 0.277 1.548 -0.434 DATA CS_STAT_INFO N RMS: 3.044 ppm Count: 95 Average Difference: -0.158 +/- 3.056 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 114 Average Difference: 0.018 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 1.290 ppm Count: 100 Average Difference: -0.145 +/- 1.288 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 102 Average Difference: -0.099 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 88 Average Difference: -0.020 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 95 Average Difference: -0.097 +/- 0.540 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 174.379 -0.212 RESID 421 (G): CA 45.259 45.259 44.940 0.319 RESID 422 (T): N 113.380 113.380 115.629 -2.249 RESID 422 (T): HA 4.348 4.348 4.044 0.304 RESID 422 (T): C 174.773 174.773 174.156 0.617 RESID 422 (T): CA 61.357 61.357 63.030 -1.673 RESID 422 (T): CB 69.791 69.791 69.058 0.733 RESID 422 (T): H 8.099 8.099 8.077 0.022 RESID 423 (G): N 113.124 113.124 113.774 -0.650 RESID 423 (G): C 173.909 173.909 172.349 1.560 RESID 423 (G): CA 45.058 45.058 45.812 -0.754 RESID 423 (G): H 8.770 8.770 8.490 0.280 RESID 424 (N): N 121.226 121.226 119.244 1.982 RESID 424 (N): HA 4.574 4.574 5.008 -0.434 RESID 424 (N): C 174.450 174.450 173.347 1.103 RESID 424 (N): CA 53.237 53.237 52.444 0.793 RESID 424 (N): CB 38.520 38.520 41.918 -3.398 RESID 424 (N): H 8.988 8.988 8.375 0.613 RESID 425 (K): N 119.587 119.587 121.080 -1.493 RESID 425 (K): HA 5.129 5.129 4.629 0.500 RESID 425 (K): C 176.281 176.281 174.645 1.636 RESID 425 (K): CA 54.394 54.394 55.373 -0.979 RESID 425 (K): CB 35.448 35.448 35.748 -0.300 RESID 425 (K): H 8.354 8.354 8.432 -0.078 RESID 426 (V): N 124.203 124.203 124.159 0.044 RESID 426 (V): HA 4.462 4.462 4.842 -0.380 RESID 426 (V): C 174.564 174.564 174.930 -0.366 RESID 426 (V): CA 61.369 61.369 60.892 0.477 RESID 426 (V): CB 34.432 34.432 34.141 0.291 RESID 426 (V): H 8.774 8.774 8.934 -0.160 RESID 427 (T): N 125.363 125.363 124.258 1.105 RESID 427 (T): HA 5.326 5.326 5.316 0.010 RESID 427 (T): C 173.108 173.108 172.984 0.124 RESID 427 (T): CA 61.752 61.752 61.739 0.014 RESID 427 (T): CB 69.860 69.860 70.415 -0.555 RESID 427 (T): H 8.851 8.851 9.099 -0.248 RESID 428 (I): N 127.015 127.015 127.311 -0.296 RESID 428 (I): HA 4.656 4.656 4.741 -0.085 RESID 428 (I): C 175.404 175.404 174.257 1.147 RESID 428 (I): CA 59.880 59.880 60.236 -0.356 RESID 428 (I): CB 43.191 43.191 41.579 1.612 RESID 428 (I): H 8.628 8.628 9.200 -0.572 RESID 429 (Y): HA 5.169 5.169 5.341 -0.172 RESID 429 (Y): C 174.161 174.161 174.807 -0.646 RESID 429 (Y): CA 57.251 57.251 54.348 2.903 RESID 429 (Y): CB 40.383 40.383 39.460 0.923 RESID 429 (Y): H 9.069 9.069 9.209 -0.140 RESID 430 (Y): N 125.905 125.905 125.767 0.138 RESID 430 (Y): HA 4.990 4.990 5.678 -0.688 RESID 430 (Y): C 173.359 173.359 174.371 -1.012 RESID 430 (Y): CA 56.630 56.630 54.260 2.370 RESID 430 (Y): CB 42.942 42.942 41.691 1.252 RESID 430 (Y): H 9.500 9.500 8.715 0.785 RESID 431 (K): N 131.688 131.688 125.597 6.091 RESID 431 (K): HA 3.362 3.362 2.155 1.207 RESID 431 (K): C 172.929 172.929 174.538 -1.609 RESID 431 (K): CA 55.867 55.867 54.975 0.892 RESID 431 (K): CB 33.171 33.171 32.382 0.789 RESID 431 (K): H 8.410 8.410 8.200 0.210 RESID 432 (K): N 125.124 125.124 126.154 -1.030 RESID 432 (K): HA 3.872 3.872 3.729 0.143 RESID 432 (K): C 180.107 180.107 176.091 4.016 RESID 432 (K): CA 52.508 52.508 56.355 -3.847 RESID 432 (K): CB 31.654 31.654 32.344 -0.690 RESID 433 (G): N 112.761 112.761 112.428 0.333 RESID 433 (G): C 174.180 174.180 174.308 -0.128 RESID 433 (G): CA 46.342 46.342 45.260 1.082 RESID 433 (G): H 7.585 7.585 8.501 -0.916 RESID 434 (F): N 121.529 121.529 119.440 2.089 RESID 434 (F): HA 4.691 4.691 4.747 -0.056 RESID 434 (F): C 175.899 175.899 175.490 0.409 RESID 434 (F): CA 57.157 57.157 60.471 -3.314 RESID 434 (F): CB 38.472 38.472 41.016 -2.544 RESID 434 (F): H 8.454 8.454 8.387 0.067 RESID 435 (N): N 117.583 117.583 115.093 2.490 RESID 435 (N): HA 4.399 4.399 4.650 -0.251 RESID 435 (N): C 176.259 176.259 174.258 2.001 RESID 435 (N): CA 56.521 56.521 54.116 2.405 RESID 435 (N): CB 39.366 39.366 37.764 1.602 RESID 435 (N): H 8.513 8.513 8.538 -0.025 RESID 436 (S): N 112.889 112.889 115.211 -2.322 RESID 436 (S): HA 4.798 4.798 4.865 -0.067 RESID 436 (S): C 171.151 171.151 171.804 -0.653 RESID 436 (S): CA 53.721 53.721 55.531 -1.810 RESID 436 (S): CB 63.834 63.834 64.154 -0.320 RESID 436 (S): H 8.315 8.315 8.246 0.069 RESID 437 (P): HA 4.562 4.562 4.646 -0.084 RESID 437 (P): C 175.812 175.812 175.760 0.052 RESID 437 (P): CA 62.617 62.617 62.182 0.435 RESID 437 (P): CB 32.774 32.774 32.665 0.109 RESID 438 (Y): N 122.060 122.060 119.480 2.580 RESID 438 (Y): HA 4.830 4.830 4.708 0.122 RESID 438 (Y): C 174.732 174.732 174.821 -0.089 RESID 438 (Y): CA 56.729 56.729 57.313 -0.584 RESID 438 (Y): CB 40.758 40.758 41.110 -0.352 RESID 438 (Y): H 9.072 9.072 8.754 0.318 RESID 439 (I): N 118.018 118.018 120.573 -2.555 RESID 439 (I): HA 4.988 4.988 4.845 0.143 RESID 439 (I): C 171.341 171.341 174.248 -2.907 RESID 439 (I): CA 58.573 58.573 59.306 -0.733 RESID 439 (I): CB 41.658 41.658 41.004 0.654 RESID 439 (I): H 9.164 9.164 8.554 0.610 RESID 440 (H): N 133.346 133.346 131.162 2.184 RESID 440 (H): HA 5.375 5.375 5.018 0.357 RESID 440 (H): C 174.947 174.947 173.981 0.966 RESID 440 (H): CA 53.801 53.801 54.870 -1.069 RESID 440 (H): CB 35.001 35.001 31.031 3.970 RESID 440 (H): H 8.843 8.843 8.736 0.107 RESID 441 (Y): N 121.863 121.863 123.486 -1.623 RESID 441 (Y): HA 6.057 6.057 5.797 0.260 RESID 441 (Y): C 173.567 173.567 173.184 0.383 RESID 441 (Y): CA 56.693 56.693 54.984 1.709 RESID 441 (Y): CB 42.796 42.796 41.978 0.818 RESID 441 (Y): H 8.231 8.231 7.879 0.352 RESID 442 (R): N 116.788 116.788 121.318 -4.530 RESID 442 (R): HA 4.631 4.631 4.911 -0.280 RESID 442 (R): CA 52.360 52.360 52.453 -0.093 RESID 442 (R): CB 32.314 32.314 33.659 -1.345 RESID 442 (R): H 8.456 8.456 9.130 -0.674 RESID 443 (P): HA 4.507 4.507 4.546 -0.039 RESID 443 (P): C 176.258 176.258 176.095 0.163 RESID 443 (P): CA 62.244 62.244 61.896 0.348 RESID 443 (P): CB 32.197 32.197 32.277 -0.080 RESID 444 (A): N 125.666 125.666 126.246 -0.580 RESID 444 (A): HA 3.958 3.958 3.950 0.008 RESID 444 (A): C 179.221 179.221 177.164 2.057 RESID 444 (A): CA 54.180 54.180 53.249 0.931 RESID 444 (A): CB 18.420 18.420 17.785 0.635 RESID 444 (A): H 8.230 8.230 8.300 -0.070 RESID 445 (G): N 112.217 112.217 110.343 1.874 RESID 445 (G): C 174.734 174.734 174.466 0.268 RESID 445 (G): CA 45.662 45.662 44.606 1.056 RESID 445 (G): H 8.591 8.591 7.891 0.700 RESID 446 (G): N 109.489 109.489 109.102 0.387 RESID 446 (G): C 173.379 173.379 173.248 0.131 RESID 446 (G): CA 44.117 44.117 44.066 0.052 RESID 446 (G): H 8.380 8.380 8.474 -0.094 RESID 447 (S): N 117.275 117.275 114.263 3.012 RESID 447 (S): HA 4.637 4.637 4.687 -0.050 RESID 447 (S): C 173.759 173.759 173.202 0.557 RESID 447 (S): CA 57.410 57.410 56.574 0.836 RESID 447 (S): CB 65.022 65.022 64.645 0.377 RESID 447 (S): H 8.585 8.585 8.213 0.372 RESID 448 (W): N 123.426 123.426 120.205 3.221 RESID 448 (W): HA 4.393 4.393 4.644 -0.251 RESID 448 (W): C 178.997 178.997 176.852 2.145 RESID 448 (W): CA 58.166 58.166 56.418 1.748 RESID 448 (W): CB 30.606 30.606 31.005 -0.399 RESID 448 (W): H 8.346 8.346 8.461 -0.115 RESID 449 (T): N 111.168 111.168 111.204 -0.036 RESID 449 (T): HA 3.978 3.978 4.428 -0.450 RESID 449 (T): C 174.707 174.707 173.988 0.719 RESID 449 (T): CA 61.317 61.317 60.518 0.799 RESID 449 (T): CB 70.526 70.526 70.094 0.433 RESID 449 (T): H 7.888 7.888 8.070 -0.182 RESID 450 (A): N 122.982 122.982 123.191 -0.209 RESID 450 (A): HA 4.399 4.399 4.428 -0.029 RESID 450 (A): C 178.443 178.443 177.111 1.332 RESID 450 (A): CA 51.884 51.884 51.555 0.329 RESID 450 (A): CB 18.061 18.061 18.193 -0.132 RESID 450 (A): H 8.383 8.383 8.413 -0.030 RESID 451 (A): N 129.780 129.780 127.252 2.528 RESID 451 (A): HA 3.858 3.858 4.528 -0.670 RESID 451 (A): C 175.997 175.997 176.105 -0.108 RESID 451 (A): CA 51.811 51.811 50.680 1.131 RESID 451 (A): CB 16.246 16.246 18.596 -2.350 RESID 451 (A): H 8.778 8.778 7.910 0.868 RESID 452 (P): HA 3.844 3.844 4.567 -0.723 RESID 452 (P): C 173.297 173.297 177.138 -3.841 RESID 452 (P): CA 63.732 63.732 62.574 1.158 RESID 452 (P): CB 33.646 33.646 32.401 1.245 RESID 453 (G): N 112.150 112.150 113.117 -0.967 RESID 453 (G): C 174.011 174.011 174.001 0.010 RESID 453 (G): CA 43.995 43.995 46.190 -2.195 RESID 453 (G): H 8.685 8.685 8.413 0.272 RESID 454 (V): N 123.276 123.276 123.368 -0.092 RESID 454 (V): HA 4.346 4.346 4.389 -0.043 RESID 454 (V): C 174.782 174.782 175.185 -0.403 RESID 454 (V): CA 60.959 60.959 60.264 0.695 RESID 454 (V): CB 34.857 34.857 34.800 0.057 RESID 454 (V): H 9.287 9.287 8.404 0.883 RESID 455 (K): N 128.135 128.135 129.664 -1.529 RESID 455 (K): HA 3.061 3.061 3.937 -0.876 RESID 455 (K): C 176.438 176.438 176.301 0.137 RESID 455 (K): CA 57.223 57.223 56.632 0.591 RESID 455 (K): CB 32.619 32.619 31.316 1.303 RESID 455 (K): H 8.443 8.443 8.625 -0.182 RESID 456 (M): N 124.850 124.850 126.388 -1.538 RESID 456 (M): HA 4.207 4.207 4.114 0.093 RESID 456 (M): C 175.590 175.590 176.584 -0.994 RESID 456 (M): CA 56.409 56.409 57.486 -1.077 RESID 456 (M): CB 34.978 34.978 32.267 2.711 RESID 456 (M): H 8.121 8.121 8.070 0.051 RESID 457 (Q): N 121.555 121.555 122.401 -0.846 RESID 457 (Q): HA 4.393 4.393 4.093 0.300 RESID 457 (Q): C 175.737 175.737 175.336 0.401 RESID 457 (Q): CA 54.783 54.783 56.666 -1.883 RESID 457 (Q): CB 30.307 30.307 29.267 1.040 RESID 457 (Q): H 8.441 8.441 8.582 -0.141 RESID 458 (D): N 121.629 121.629 118.671 2.958 RESID 458 (D): HA 4.731 4.731 4.678 0.053 RESID 458 (D): C 176.733 176.733 175.157 1.576 RESID 458 (D): CA 56.257 56.257 54.218 2.039 RESID 458 (D): CB 40.358 40.358 40.993 -0.635 RESID 458 (D): H 8.720 8.720 8.439 0.281 RESID 459 (A): N 122.646 122.646 125.481 -2.835 RESID 459 (A): HA 4.292 4.292 4.614 -0.322 RESID 459 (A): C 175.201 175.201 177.725 -2.524 RESID 459 (A): CA 50.556 50.556 50.074 0.482 RESID 459 (A): CB 21.948 21.948 20.183 1.765 RESID 459 (A): H 8.423 8.423 8.698 -0.275 RESID 460 (E): N 120.190 120.190 127.330 -7.140 RESID 460 (E): HA 4.307 4.307 3.958 0.349 RESID 460 (E): C 174.722 174.722 178.190 -3.468 RESID 460 (E): CA 57.519 57.519 58.175 -0.656 RESID 460 (E): CB 27.336 27.336 29.267 -1.931 RESID 460 (E): H 10.341 10.341 8.885 1.456 RESID 461 (I): N 119.473 119.473 119.407 0.066 RESID 461 (I): HA 4.311 4.311 3.543 0.768 RESID 461 (I): C 174.959 174.959 175.963 -1.004 RESID 461 (I): CA 58.966 58.966 64.244 -5.278 RESID 461 (I): CB 39.745 39.745 38.020 1.725 RESID 461 (I): H 6.466 6.466 7.792 -1.326 RESID 462 (S): N 121.292 121.292 111.920 9.372 RESID 462 (S): HA 4.297 4.297 4.503 -0.206 RESID 462 (S): C 175.624 175.624 173.453 2.171 RESID 462 (S): CA 60.112 60.112 58.301 1.811 RESID 462 (S): CB 63.116 63.116 62.531 0.585 RESID 462 (S): H 8.584 8.584 7.581 1.003 RESID 463 (G): N 111.896 111.896 107.758 4.138 RESID 463 (G): C 173.823 173.823 173.401 0.422 RESID 463 (G): CA 44.879 44.879 45.673 -0.794 RESID 463 (G): H 8.623 8.623 8.051 0.572 RESID 464 (Y): N 116.379 116.379 119.873 -3.494 RESID 464 (Y): HA 5.698 5.698 4.680 1.018 RESID 464 (Y): C 175.693 175.693 173.361 2.332 RESID 464 (Y): CA 56.612 56.612 56.703 -0.091 RESID 464 (Y): CB 41.924 41.924 42.556 -0.632 RESID 464 (Y): H 7.803 7.803 8.102 -0.299 RESID 465 (A): N 126.206 126.206 119.865 6.341 RESID 465 (A): HA 5.337 5.337 5.363 -0.026 RESID 465 (A): C 176.129 176.129 175.581 0.548 RESID 465 (A): CA 50.456 50.456 49.749 0.707 RESID 465 (A): CB 24.346 24.346 22.214 2.132 RESID 465 (A): H 9.910 9.910 9.094 0.816 RESID 466 (K): N 120.226 120.226 119.970 0.256 RESID 466 (K): HA 5.672 5.672 5.178 0.494 RESID 466 (K): C 173.880 173.880 174.652 -0.772 RESID 466 (K): CA 55.406 55.406 55.273 0.133 RESID 466 (K): CB 37.160 37.160 36.589 0.571 RESID 466 (K): H 9.373 9.373 8.294 1.079 RESID 467 (I): N 120.505 120.505 120.691 -0.186 RESID 467 (I): HA 4.403 4.403 4.507 -0.104 RESID 467 (I): C 171.247 171.247 173.128 -1.881 RESID 467 (I): CA 60.382 60.382 60.379 0.003 RESID 467 (I): CB 42.534 42.534 42.841 -0.307 RESID 467 (I): H 8.085 8.085 8.705 -0.620 RESID 468 (T): N 122.247 122.247 124.773 -2.526 RESID 468 (T): HA 5.301 5.301 5.436 -0.135 RESID 468 (T): C 173.694 173.694 173.822 -0.128 RESID 468 (T): CA 61.871 61.871 60.585 1.286 RESID 468 (T): CB 70.649 70.649 69.850 0.799 RESID 468 (T): H 7.954 7.954 8.193 -0.239 RESID 469 (V): N 126.076 126.076 124.790 1.286 RESID 469 (V): HA 4.111 4.111 4.117 -0.006 RESID 469 (V): C 173.826 173.826 174.101 -0.275 RESID 469 (V): CA 60.199 60.199 60.723 -0.524 RESID 469 (V): CB 35.049 35.049 35.474 -0.425 RESID 469 (V): H 9.242 9.242 8.970 0.272 RESID 470 (D): N 126.346 126.346 124.946 1.400 RESID 470 (D): HA 4.913 4.913 4.829 0.084 RESID 470 (D): C 177.013 177.013 176.155 0.858 RESID 470 (D): CA 53.014 53.014 54.088 -1.074 RESID 470 (D): CB 41.919 41.919 42.070 -0.151 RESID 470 (D): H 8.476 8.476 8.506 -0.030 RESID 471 (I): N 118.935 118.935 118.160 0.775 RESID 471 (I): HA 4.538 4.538 4.482 0.056 RESID 471 (I): C 176.991 176.991 177.426 -0.435 RESID 471 (I): CA 59.992 59.992 61.096 -1.104 RESID 471 (I): CB 38.002 38.002 40.307 -2.305 RESID 471 (I): H 8.728 8.728 8.271 0.457 RESID 472 (G): N 114.498 114.498 111.503 2.995 RESID 472 (G): C 174.971 174.971 175.708 -0.737 RESID 472 (G): CA 47.668 47.668 47.542 0.126 RESID 472 (G): H 9.078 9.078 7.667 1.411 RESID 473 (S): N 120.546 120.546 119.037 1.509 RESID 473 (S): HA 4.426 4.426 4.186 0.240 RESID 473 (S): C 174.975 174.975 173.702 1.273 RESID 473 (S): CA 58.417 58.417 60.105 -1.688 RESID 473 (S): CB 63.632 63.632 63.207 0.425 RESID 473 (S): H 8.808 8.808 8.594 0.214 RESID 474 (A): N 125.402 125.402 122.378 3.024 RESID 474 (A): HA 4.366 4.366 4.588 -0.222 RESID 474 (A): C 176.116 176.116 176.123 -0.007 RESID 474 (A): CA 52.372 52.372 51.254 1.118 RESID 474 (A): CB 20.315 20.315 20.114 0.201 RESID 474 (A): H 7.738 7.738 7.717 0.021 RESID 475 (S): N 110.149 110.149 116.883 -6.734 RESID 475 (S): HA 4.539 4.539 4.392 0.147 RESID 475 (S): C 173.662 173.662 173.875 -0.213 RESID 475 (S): CA 58.121 58.121 60.259 -2.138 RESID 475 (S): CB 65.000 65.000 63.929 1.071 RESID 475 (S): H 8.756 8.756 8.755 0.001 RESID 476 (Q): N 117.023 117.023 116.308 0.715 RESID 476 (Q): HA 5.058 5.058 4.844 0.214 RESID 476 (Q): C 173.042 173.042 173.293 -0.251 RESID 476 (Q): CA 54.224 54.224 55.055 -0.831 RESID 476 (Q): CB 33.609 33.609 34.049 -0.440 RESID 476 (Q): H 7.139 7.139 7.495 -0.356 RESID 477 (L): N 121.156 121.156 121.629 -0.473 RESID 477 (L): HA 4.746 4.746 5.044 -0.298 RESID 477 (L): C 173.922 173.922 174.390 -0.468 RESID 477 (L): CA 53.508 53.508 54.709 -1.201 RESID 477 (L): CB 47.280 47.280 46.316 0.964 RESID 477 (L): H 9.149 9.149 9.241 -0.092 RESID 478 (E): N 126.375 126.375 127.389 -1.014 RESID 478 (E): HA 5.356 5.356 5.532 -0.176 RESID 478 (E): C 175.481 175.481 175.053 0.428 RESID 478 (E): CA 54.597 54.597 54.941 -0.344 RESID 478 (E): CB 32.759 32.759 33.029 -0.270 RESID 478 (E): H 8.558 8.558 8.839 -0.281 RESID 479 (A): N 124.321 124.321 128.384 -4.063 RESID 479 (A): HA 5.792 5.792 6.024 -0.232 RESID 479 (A): C 174.955 174.955 175.390 -0.435 RESID 479 (A): CA 51.141 51.141 51.338 -0.197 RESID 479 (A): CB 25.094 25.094 24.087 1.007 RESID 479 (A): H 9.614 9.614 9.483 0.131 RESID 480 (A): N 120.954 120.954 121.284 -0.330 RESID 480 (A): HA 4.794 4.794 5.319 -0.525 RESID 480 (A): C 174.782 174.782 174.911 -0.129 RESID 480 (A): CA 51.257 51.257 50.530 0.727 RESID 480 (A): CB 23.214 23.214 22.881 0.333 RESID 480 (A): H 9.346 9.346 9.382 -0.036 RESID 481 (F): N 117.021 117.021 119.618 -2.597 RESID 481 (F): HA 5.884 5.884 4.773 1.111 RESID 481 (F): C 175.044 175.044 173.190 1.854 RESID 481 (F): CA 56.588 56.588 55.081 1.507 RESID 481 (F): CB 43.263 43.263 42.039 1.224 RESID 481 (F): H 8.351 8.351 8.696 -0.345 RESID 482 (N): N 116.362 116.362 121.663 -5.301 RESID 482 (N): HA 5.108 5.108 4.250 0.858 RESID 482 (N): C 172.088 172.088 174.428 -2.340 RESID 482 (N): CA 53.710 53.710 51.622 2.088 RESID 482 (N): CB 41.348 41.348 40.601 0.747 RESID 482 (N): H 9.077 9.077 8.410 0.667 RESID 483 (D): N 118.002 118.002 120.276 -2.274 RESID 483 (D): HA 4.184 4.184 4.111 0.073 RESID 483 (D): C 177.271 177.271 177.463 -0.192 RESID 483 (D): CA 52.301 52.301 54.688 -2.387 RESID 483 (D): CB 40.887 40.887 39.722 1.165 RESID 483 (D): H 7.482 7.482 8.029 -0.547 RESID 484 (G): N 110.602 110.602 108.142 2.460 RESID 484 (G): C 173.156 173.156 174.044 -0.888 RESID 484 (G): CA 45.615 45.615 45.610 0.005 RESID 484 (G): H 8.696 8.696 7.424 1.272 RESID 485 (N): N 120.867 120.867 119.311 1.556 RESID 485 (N): HA 4.704 4.704 4.671 0.033 RESID 485 (N): C 174.442 174.442 174.869 -0.427 RESID 485 (N): CA 52.311 52.311 54.994 -2.683 RESID 485 (N): CB 39.491 39.491 39.202 0.289 RESID 485 (N): H 8.371 8.371 8.448 -0.077 RESID 486 (N): N 113.518 113.518 115.095 -1.577 RESID 486 (N): HA 4.178 4.178 4.912 -0.734 RESID 486 (N): C 173.845 173.845 173.625 0.220 RESID 486 (N): CA 54.486 54.486 52.941 1.545 RESID 486 (N): CB 38.267 38.267 40.957 -2.690 RESID 486 (N): H 8.700 8.700 8.327 0.373 RESID 487 (N): N 118.464 118.464 120.258 -1.794 RESID 487 (N): HA 5.058 5.058 5.080 -0.022 RESID 487 (N): C 173.449 173.449 173.315 0.134 RESID 487 (N): CA 53.268 53.268 52.792 0.476 RESID 487 (N): CB 38.813 38.813 40.339 -1.526 RESID 487 (N): H 7.975 7.975 8.601 -0.626 RESID 488 (W): N 120.817 120.817 122.419 -1.602 RESID 488 (W): HA 4.822 4.822 4.928 -0.106 RESID 488 (W): C 176.268 176.268 175.281 0.987 RESID 488 (W): CA 57.178 57.178 55.701 1.477 RESID 488 (W): CB 32.331 32.331 32.055 0.276 RESID 488 (W): H 8.771 8.771 8.621 0.150 RESID 489 (D): N 122.179 122.179 119.434 2.745 RESID 489 (D): HA 5.196 5.196 5.235 -0.039 RESID 489 (D): C 175.441 175.441 174.529 0.912 RESID 489 (D): CA 53.345 53.345 54.261 -0.916 RESID 489 (D): CB 41.968 41.968 44.257 -2.289 RESID 489 (D): H 9.795 9.795 8.918 0.877 RESID 490 (S): N 117.314 117.314 116.746 0.568 RESID 490 (S): HA 5.084 5.084 4.653 0.431 RESID 490 (S): C 175.277 175.277 174.068 1.209 RESID 490 (S): CA 56.099 56.099 55.459 0.640 RESID 490 (S): CB 66.550 66.550 66.679 -0.129 RESID 490 (S): H 9.238 9.238 7.909 1.329 RESID 491 (N): N 122.911 122.911 118.063 4.848 RESID 491 (N): HA 4.367 4.367 3.896 0.471 RESID 491 (N): C 176.857 176.857 175.056 1.801 RESID 491 (N): CA 53.192 53.192 55.636 -2.444 RESID 491 (N): CB 35.574 35.574 38.318 -2.744 RESID 491 (N): H 8.536 8.536 8.283 0.253 RESID 492 (N): N 116.146 116.146 111.672 4.474 RESID 492 (N): HA 4.385 4.385 4.614 -0.229 RESID 492 (N): C 176.335 176.335 174.168 2.167 RESID 492 (N): CA 54.488 54.488 54.052 0.436 RESID 492 (N): CB 37.331 37.331 38.245 -0.914 RESID 492 (N): H 9.086 9.086 8.112 0.974 RESID 493 (T): N 110.420 110.420 109.938 0.482 RESID 493 (T): HA 3.779 3.779 4.343 -0.564 RESID 493 (T): C 173.194 173.194 172.990 0.204 RESID 493 (T): CA 65.027 65.027 63.349 1.678 RESID 493 (T): CB 69.730 69.730 68.438 1.292 RESID 493 (T): H 7.782 7.782 7.816 -0.034 RESID 494 (K): N 121.968 121.968 119.536 2.432 RESID 494 (K): HA 4.067 4.067 4.367 -0.300 RESID 494 (K): C 177.470 177.470 175.490 1.980 RESID 494 (K): CA 58.009 58.009 56.133 1.876 RESID 494 (K): CB 32.586 32.586 34.200 -1.614 RESID 494 (K): H 7.652 7.652 7.907 -0.255 RESID 495 (N): N 108.525 108.525 114.301 -5.776 RESID 495 (N): HA 3.930 3.930 4.673 -0.743 RESID 495 (N): C 172.085 172.085 173.436 -1.351 RESID 495 (N): CA 54.413 54.413 53.084 1.329 RESID 495 (N): CB 39.048 39.048 39.922 -0.874 RESID 495 (N): H 8.197 8.197 7.919 0.278 RESID 496 (Y): N 118.076 118.076 119.001 -0.925 RESID 496 (Y): HA 4.793 4.793 4.654 0.139 RESID 496 (Y): C 175.074 175.074 174.995 0.079 RESID 496 (Y): CA 57.671 57.671 57.892 -0.222 RESID 496 (Y): CB 41.785 41.785 40.788 0.997 RESID 496 (Y): H 9.133 9.133 8.763 0.370 RESID 497 (S): N 116.400 116.400 115.529 0.871 RESID 497 (S): HA 5.345 5.345 4.585 0.760 RESID 497 (S): C 173.130 173.130 173.187 -0.057 RESID 497 (S): CA 57.191 57.191 56.512 0.679 RESID 497 (S): CB 64.293 64.293 63.930 0.363 RESID 497 (S): H 8.204 8.204 8.204 0.000 RESID 498 (F): N 123.023 123.023 124.944 -1.921 RESID 498 (F): HA 4.810 4.810 4.903 -0.093 RESID 498 (F): C 175.275 175.275 174.204 1.071 RESID 498 (F): CA 57.007 57.007 56.468 0.539 RESID 498 (F): CB 42.989 42.989 43.395 -0.406 RESID 498 (F): H 9.054 9.054 9.163 -0.109 RESID 499 (S): N 117.002 117.002 116.791 0.211 RESID 499 (S): HA 4.997 4.997 4.838 0.159 RESID 499 (S): C 173.356 173.356 175.179 -1.823 RESID 499 (S): CA 57.357 57.357 57.297 0.060 RESID 499 (S): CB 65.301 65.301 65.090 0.211 RESID 499 (S): H 8.804 8.804 8.608 0.196 RESID 500 (T): N 112.529 112.529 114.127 -1.598 RESID 500 (T): HA 3.820 3.820 3.949 -0.129 RESID 500 (T): C 174.378 174.378 175.287 -0.909 RESID 500 (T): CA 64.220 64.220 63.504 0.716 RESID 500 (T): CB 69.475 69.475 69.024 0.451 RESID 500 (T): H 7.559 7.559 8.258 -0.699 RESID 501 (G): N 112.234 112.234 114.015 -1.781 RESID 501 (G): C 174.342 174.342 172.052 2.290 RESID 501 (G): CA 43.795 43.795 44.628 -0.833 RESID 501 (G): H 8.409 8.409 8.550 -0.141 RESID 502 (T): N 120.411 120.411 118.425 1.986 RESID 502 (T): HA 5.487 5.487 5.252 0.235 RESID 502 (T): C 174.798 174.798 173.446 1.352 RESID 502 (T): CA 62.497 62.497 60.643 1.854 RESID 502 (T): CB 69.978 69.978 71.545 -1.567 RESID 502 (T): H 8.729 8.729 8.170 0.559 RESID 503 (S): N 123.023 123.023 121.180 1.843 RESID 503 (S): HA 5.409 5.409 5.234 0.175 RESID 503 (S): C 171.976 171.976 173.449 -1.473 RESID 503 (S): CA 58.675 58.675 56.733 1.942 RESID 503 (S): CB 67.607 67.607 66.375 1.232 RESID 503 (S): H 9.121 9.121 9.190 -0.069 RESID 504 (T): N 118.388 118.388 118.452 -0.064 RESID 504 (T): HA 5.241 5.241 5.178 0.063 RESID 504 (T): C 172.930 172.930 172.961 -0.031 RESID 504 (T): CA 62.672 62.672 62.325 0.347 RESID 504 (T): CB 70.641 70.641 71.166 -0.525 RESID 504 (T): H 9.445 9.445 8.902 0.543 RESID 505 (Y): N 129.195 129.195 128.996 0.199 RESID 505 (Y): HA 5.109 5.109 5.368 -0.259 RESID 505 (Y): C 173.063 173.063 173.701 -0.638 RESID 505 (Y): CA 57.280 57.280 56.303 0.977 RESID 505 (Y): CB 41.660 41.660 42.044 -0.384 RESID 505 (Y): H 9.858 9.858 9.759 0.099 RESID 506 (T): N 124.861 124.861 122.994 1.867 RESID 506 (T): HA 4.288 4.288 4.985 -0.697 RESID 506 (T): C 171.472 171.472 171.892 -0.420 RESID 506 (T): CA 58.917 58.917 59.141 -0.224 RESID 506 (T): CB 70.055 70.055 71.093 -1.038 RESID 506 (T): H 7.906 7.906 8.827 -0.921 RESID 507 (P): HA 4.006 4.006 4.604 -0.598 RESID 507 (P): C 176.975 176.975 176.755 0.220 RESID 507 (P): CA 62.998 62.998 62.309 0.689 RESID 507 (P): CB 32.374 32.374 32.304 0.070 RESID 508 (G): N 108.823 108.823 109.656 -0.833 RESID 508 (G): C 173.757 173.757 174.382 -0.625 RESID 508 (G): CA 44.078 44.078 44.527 -0.449 RESID 508 (G): H 8.294 8.294 8.733 -0.439 RESID 509 (N): N 117.850 117.850 122.592 -4.742 RESID 509 (N): HA 4.723 4.723 4.647 0.076 RESID 509 (N): C 176.078 176.078 174.767 1.311 RESID 509 (N): CA 52.906 52.906 53.670 -0.765 RESID 509 (N): CB 39.922 39.922 37.927 1.995 RESID 509 (N): H 8.434 8.434 8.531 -0.097 RESID 510 (S): N 114.973 114.973 114.638 0.335 RESID 510 (S): HA 4.133 4.133 4.440 -0.307 RESID 510 (S): C 174.773 174.773 174.257 0.516 RESID 510 (S): CA 58.662 58.662 58.612 0.050 RESID 510 (S): CB 62.209 62.209 63.329 -1.120 RESID 510 (S): H 8.819 8.819 8.281 0.538 RESID 511 (G): N 108.552 108.552 108.743 -0.191 RESID 511 (G): C 174.613 174.613 174.289 0.324 RESID 511 (G): CA 45.263 45.263 45.405 -0.142 RESID 511 (G): H 8.472 8.472 8.375 0.097 RESID 512 (N): N 119.035 119.035 119.404 -0.369 RESID 512 (N): HA 4.770 4.770 4.678 0.092 RESID 512 (N): C 174.627 174.627 174.859 -0.232 RESID 512 (N): CA 52.833 52.833 53.276 -0.443 RESID 512 (N): CB 39.771 39.771 39.215 0.556 RESID 512 (N): H 7.985 7.985 8.214 -0.229 RESID 513 (A): N 123.854 123.854 123.615 0.239 RESID 513 (A): HA 4.604 4.604 4.550 0.054 RESID 513 (A): C 178.511 178.511 177.078 1.433 RESID 513 (A): CA 52.699 52.699 50.870 1.829 RESID 513 (A): CB 20.408 20.408 18.909 1.500 RESID 513 (A): H 8.442 8.442 8.398 0.044 RESID 514 (G): N 108.880 108.880 111.392 -2.512 RESID 514 (G): C 173.104 173.104 174.228 -1.124 RESID 514 (G): CA 44.895 44.895 45.244 -0.349 RESID 514 (G): H 8.353 8.353 8.227 0.126 RESID 515 (T): N 110.444 110.444 117.034 -6.590 RESID 515 (T): HA 4.504 4.504 4.490 0.014 RESID 515 (T): C 173.214 173.214 174.025 -0.811 RESID 515 (T): CA 60.947 60.947 61.030 -0.083 RESID 515 (T): CB 72.111 72.111 70.254 1.857 RESID 515 (T): H 7.839 7.839 8.400 -0.561 RESID 516 (I): N 126.770 126.770 125.200 1.570 RESID 516 (I): HA 4.971 4.971 5.306 -0.335 RESID 516 (I): C 176.061 176.061 175.728 0.333 RESID 516 (I): CA 61.045 61.045 59.398 1.647 RESID 516 (I): CB 40.742 40.742 41.365 -0.624 RESID 516 (I): H 8.733 8.733 8.428 0.305 RESID 517 (T): N 121.307 121.307 119.853 1.454 RESID 517 (T): HA 4.693 4.693 4.695 -0.002 RESID 517 (T): C 173.622 173.622 173.776 -0.154 RESID 517 (T): CA 59.692 59.692 59.650 0.042 RESID 517 (T): CB 71.290 71.290 70.900 0.390 RESID 517 (T): H 9.270 9.270 9.115 0.155 RESID 518 (S): N 118.544 118.544 119.152 -0.608 RESID 518 (S): HA 4.548 4.548 4.729 -0.181 RESID 518 (S): C 175.405 175.405 174.146 1.259 RESID 518 (S): CA 59.662 59.662 57.985 1.677 RESID 518 (S): CB 63.836 63.836 62.376 1.460 RESID 518 (S): H 8.667 8.667 8.625 0.042 RESID 519 (G): N 113.982 113.982 111.453 2.529 RESID 519 (G): C 171.714 171.714 172.864 -1.150 RESID 519 (G): CA 44.073 44.073 44.426 -0.353 RESID 519 (G): H 8.443 8.443 7.443 1.000 RESID 520 (A): N 120.741 120.741 126.058 -5.317 RESID 520 (A): HA 3.607 3.607 4.700 -1.093 RESID 520 (A): CA 49.463 49.463 50.862 -1.399 RESID 520 (A): CB 18.131 18.131 19.145 -1.014 RESID 520 (A): H 7.908 7.908 8.256 -0.348 RESID 521 (P): HA 4.042 4.042 4.360 -0.318 RESID 521 (P): C 175.467 175.467 176.472 -1.005 RESID 521 (P): CA 62.698 62.698 62.673 0.025 RESID 521 (P): CB 31.864 31.864 32.357 -0.493 RESID 522 (A): N 122.930 122.930 125.542 -2.612 RESID 522 (A): HA 4.113 4.113 4.408 -0.295 RESID 522 (A): C 177.009 177.009 177.277 -0.268 RESID 522 (A): CA 51.956 51.956 51.537 0.419 RESID 522 (A): CB 19.689 19.689 17.919 1.770 RESID 522 (A): H 7.993 7.993 8.452 -0.459 N HA C CA CB H RESID 422 (T): -2.249 0.304 0.617 -1.673 0.733 0.022 RESID 423 (G): -0.650 ----- 1.560 -0.754 ----- 0.280 RESID 424 (N): 1.982 -0.434 1.103 0.793 -3.398 0.613 RESID 425 (K): -1.493 0.500 1.636 -0.979 -0.300 -0.078 RESID 426 (V): 0.044 -0.380 -0.366 0.477 0.291 -0.160 RESID 427 (T): 1.105 0.010 0.124 0.014 -0.555 -0.248 RESID 428 (I): -0.296 -0.085 1.147 -0.356 1.612 -0.572 RESID 429 (Y): ----- -0.172 -0.646 2.903 0.923 -0.140 RESID 430 (Y): 0.138 -0.688 -1.012 2.370 1.252 0.785 RESID 431 (K): 6.091 1.207 -1.609 0.892 0.789 0.210 RESID 432 (K): -1.030 0.143 4.016 -3.847 -0.690 ----- RESID 433 (G): 0.333 ----- -0.128 1.082 ----- -0.916 RESID 434 (F): 2.089 -0.056 0.409 -3.314 -2.544 0.067 RESID 435 (N): 2.490 -0.251 2.001 2.405 1.602 -0.025 RESID 436 (S): -2.322 -0.067 -0.653 -1.810 -0.320 0.069 RESID 437 (P): ----- -0.084 0.052 0.435 0.109 ----- RESID 438 (Y): 2.580 0.122 -0.089 -0.584 -0.352 0.318 RESID 439 (I): -2.555 0.143 -2.907 -0.733 0.654 0.610 RESID 440 (H): 2.184 0.357 0.966 -1.069 3.970 0.107 RESID 441 (Y): -1.623 0.260 0.383 1.709 0.818 0.352 RESID 442 (R): -4.530 -0.280 ----- -0.093 -1.345 -0.674 RESID 443 (P): ----- -0.039 0.163 0.348 -0.080 ----- RESID 444 (A): -0.580 0.008 2.057 0.931 0.635 -0.070 RESID 445 (G): 1.874 ----- 0.268 1.056 ----- 0.700 RESID 446 (G): 0.387 ----- 0.131 0.052 ----- -0.094 RESID 447 (S): 3.012 -0.050 0.557 0.836 0.377 0.372 RESID 448 (W): 3.221 -0.251 2.145 1.748 -0.399 -0.115 RESID 449 (T): -0.036 -0.450 0.719 0.799 0.433 -0.182 RESID 450 (A): -0.209 -0.029 1.332 0.329 -0.132 -0.030 RESID 451 (A): 2.528 -0.670 -0.108 1.131 -2.350 0.868 RESID 452 (P): ----- -0.723 -3.841 1.158 1.245 ----- RESID 453 (G): -0.967 ----- 0.010 -2.195 ----- 0.272 RESID 454 (V): -0.092 -0.043 -0.403 0.695 0.057 0.883 RESID 455 (K): -1.529 -0.876 0.137 0.591 1.303 -0.182 RESID 456 (M): -1.538 0.093 -0.994 -1.077 2.711 0.051 RESID 457 (Q): -0.846 0.300 0.401 -1.883 1.040 -0.141 RESID 458 (D): 2.958 0.053 1.576 2.039 -0.635 0.281 RESID 459 (A): -2.835 -0.322 -2.524 0.482 1.765 -0.275 RESID 460 (E): -7.140 0.349 -3.468 -0.656 -1.931 1.456 RESID 461 (I): 0.066 0.768 -1.004 -5.278 1.725 -1.326 RESID 462 (S): 9.372 -0.206 2.171 1.811 0.585 1.003 RESID 463 (G): 4.138 ----- 0.422 -0.794 ----- 0.572 RESID 464 (Y): -3.494 1.018 2.332 -0.091 -0.632 -0.299 RESID 465 (A): 6.341 -0.026 0.548 0.707 2.132 0.816 RESID 466 (K): 0.256 0.494 -0.772 0.133 0.571 1.079 RESID 467 (I): -0.186 -0.104 -1.881 0.003 -0.307 -0.620 RESID 468 (T): -2.526 -0.135 -0.128 1.286 0.799 -0.239 RESID 469 (V): 1.286 -0.006 -0.275 -0.524 -0.425 0.272 RESID 470 (D): 1.400 0.084 0.858 -1.074 -0.151 -0.030 RESID 471 (I): 0.775 0.056 -0.435 -1.104 -2.305 0.457 RESID 472 (G): 2.995 ----- -0.737 0.126 ----- 1.411 RESID 473 (S): 1.509 0.240 1.273 -1.688 0.425 0.214 RESID 474 (A): 3.024 -0.222 -0.007 1.118 0.201 0.021 RESID 475 (S): -6.734 0.147 -0.213 -2.138 1.071 0.001 RESID 476 (Q): 0.715 0.214 -0.251 -0.831 -0.440 -0.356 RESID 477 (L): -0.473 -0.298 -0.468 -1.201 0.964 -0.092 RESID 478 (E): -1.014 -0.176 0.428 -0.344 -0.270 -0.281 RESID 479 (A): -4.063 -0.232 -0.435 -0.197 1.007 0.131 RESID 480 (A): -0.330 -0.525 -0.129 0.727 0.333 -0.036 RESID 481 (F): -2.597 1.111 1.854 1.507 1.224 -0.345 RESID 482 (N): -5.301 0.858 -2.340 2.088 0.747 0.667 RESID 483 (D): -2.274 0.073 -0.192 -2.387 1.165 -0.547 RESID 484 (G): 2.460 ----- -0.888 0.005 ----- 1.272 RESID 485 (N): 1.556 0.033 -0.427 -2.683 0.289 -0.077 RESID 486 (N): -1.577 -0.734 0.220 1.545 -2.690 0.373 RESID 487 (N): -1.794 -0.022 0.134 0.476 -1.526 -0.626 RESID 488 (W): -1.602 -0.106 0.987 1.477 0.276 0.150 RESID 489 (D): 2.745 -0.039 0.912 -0.916 -2.289 0.877 RESID 490 (S): 0.568 0.431 1.209 0.640 -0.129 1.329 RESID 491 (N): 4.848 0.471 1.801 -2.444 -2.744 0.253 RESID 492 (N): 4.474 -0.229 2.167 0.436 -0.914 0.974 RESID 493 (T): 0.482 -0.564 0.204 1.678 1.292 -0.034 RESID 494 (K): 2.432 -0.300 1.980 1.876 -1.614 -0.255 RESID 495 (N): -5.776 -0.743 -1.351 1.329 -0.874 0.278 RESID 496 (Y): -0.925 0.139 0.079 -0.222 0.997 0.370 RESID 497 (S): 0.871 0.760 -0.057 0.679 0.363 0.000 RESID 498 (F): -1.921 -0.093 1.071 0.539 -0.406 -0.109 RESID 499 (S): 0.211 0.159 -1.823 0.060 0.211 0.196 RESID 500 (T): -1.598 -0.129 -0.909 0.716 0.451 -0.699 RESID 501 (G): -1.781 ----- 2.290 -0.833 ----- -0.141 RESID 502 (T): 1.986 0.235 1.352 1.854 -1.567 0.559 RESID 503 (S): 1.843 0.175 -1.473 1.942 1.232 -0.069 RESID 504 (T): -0.064 0.063 -0.031 0.347 -0.525 0.543 RESID 505 (Y): 0.199 -0.259 -0.638 0.977 -0.384 0.099 RESID 506 (T): 1.867 -0.697 -0.420 -0.224 -1.038 -0.921 RESID 507 (P): ----- -0.598 0.220 0.689 0.070 ----- RESID 508 (G): -0.833 ----- -0.625 -0.449 ----- -0.439 RESID 509 (N): -4.742 0.076 1.311 -0.765 1.995 -0.097 RESID 510 (S): 0.335 -0.307 0.516 0.050 -1.120 0.538 RESID 511 (G): -0.191 ----- 0.324 -0.142 ----- 0.097 RESID 512 (N): -0.369 0.092 -0.232 -0.443 0.556 -0.229 RESID 513 (A): 0.239 0.054 1.433 1.829 1.500 0.044 RESID 514 (G): -2.512 ----- -1.124 -0.349 ----- 0.126 RESID 515 (T): -6.590 0.014 -0.811 -0.083 1.857 -0.561 RESID 516 (I): 1.570 -0.335 0.333 1.647 -0.624 0.305 RESID 517 (T): 1.454 -0.002 -0.154 0.042 0.390 0.155 RESID 518 (S): -0.608 -0.181 1.259 1.677 1.460 0.042 RESID 519 (G): 2.529 ----- -1.150 -0.353 ----- 1.000 RESID 520 (A): -5.317 -1.093 ----- -1.399 -1.014 -0.348 RESID 521 (P): ----- -0.318 -1.005 0.025 -0.493 ----- RESID 522 (A): -2.612 -0.295 -0.268 0.419 1.770 -0.459 DATA CS_STAT_INFO N RMS: 2.817 ppm Count: 95 Average Difference: 0.050 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 114 Average Difference: -0.002 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 1.279 ppm Count: 100 Average Difference: -0.116 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 102 Average Difference: -0.079 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 1.295 ppm Count: 88 Average Difference: -0.119 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 95 Average Difference: -0.120 +/- 0.526 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 174.550 -0.383 RESID 421 (G): CA 45.259 45.259 46.980 -1.721 RESID 422 (T): N 113.380 113.380 115.516 -2.136 RESID 422 (T): HA 4.348 4.348 4.374 -0.026 RESID 422 (T): C 174.773 174.773 173.116 1.657 RESID 422 (T): CA 61.357 61.357 61.135 0.222 RESID 422 (T): CB 69.791 69.791 69.761 0.030 RESID 422 (T): H 8.099 8.099 8.083 0.016 RESID 423 (G): N 113.124 113.124 112.704 0.420 RESID 423 (G): C 173.909 173.909 172.882 1.027 RESID 423 (G): CA 45.058 45.058 45.415 -0.357 RESID 423 (G): H 8.770 8.770 8.350 0.420 RESID 424 (N): N 121.226 121.226 119.147 2.079 RESID 424 (N): HA 4.574 4.574 4.923 -0.349 RESID 424 (N): C 174.450 174.450 173.975 0.475 RESID 424 (N): CA 53.237 53.237 52.934 0.303 RESID 424 (N): CB 38.520 38.520 41.237 -2.717 RESID 424 (N): H 8.988 8.988 8.416 0.572 RESID 425 (K): N 119.587 119.587 119.510 0.077 RESID 425 (K): HA 5.129 5.129 4.621 0.508 RESID 425 (K): C 176.281 176.281 174.630 1.651 RESID 425 (K): CA 54.394 54.394 55.273 -0.879 RESID 425 (K): CB 35.448 35.448 35.850 -0.402 RESID 425 (K): H 8.354 8.354 8.305 0.049 RESID 426 (V): N 124.203 124.203 123.735 0.468 RESID 426 (V): HA 4.462 4.462 4.860 -0.398 RESID 426 (V): C 174.564 174.564 174.751 -0.187 RESID 426 (V): CA 61.369 61.369 61.207 0.162 RESID 426 (V): CB 34.432 34.432 34.382 0.050 RESID 426 (V): H 8.774 8.774 8.984 -0.210 RESID 427 (T): N 125.363 125.363 123.981 1.382 RESID 427 (T): HA 5.326 5.326 5.193 0.133 RESID 427 (T): C 173.108 173.108 173.429 -0.321 RESID 427 (T): CA 61.752 61.752 62.193 -0.441 RESID 427 (T): CB 69.860 69.860 70.484 -0.624 RESID 427 (T): H 8.851 8.851 9.098 -0.247 RESID 428 (I): N 127.015 127.015 126.192 0.823 RESID 428 (I): HA 4.656 4.656 4.700 -0.044 RESID 428 (I): C 175.404 175.404 174.187 1.217 RESID 428 (I): CA 59.880 59.880 60.437 -0.557 RESID 428 (I): CB 43.191 43.191 41.575 1.616 RESID 428 (I): H 8.628 8.628 9.203 -0.575 RESID 429 (Y): HA 5.169 5.169 5.449 -0.280 RESID 429 (Y): C 174.161 174.161 174.905 -0.744 RESID 429 (Y): CA 57.251 57.251 54.262 2.989 RESID 429 (Y): CB 40.383 40.383 39.196 1.187 RESID 429 (Y): H 9.069 9.069 9.230 -0.161 RESID 430 (Y): N 125.905 125.905 125.716 0.189 RESID 430 (Y): HA 4.990 4.990 5.636 -0.646 RESID 430 (Y): C 173.359 173.359 174.304 -0.945 RESID 430 (Y): CA 56.630 56.630 55.164 1.466 RESID 430 (Y): CB 42.942 42.942 42.000 0.942 RESID 430 (Y): H 9.500 9.500 9.106 0.394 RESID 431 (K): N 131.688 131.688 125.199 6.489 RESID 431 (K): HA 3.362 3.362 2.168 1.194 RESID 431 (K): C 172.929 172.929 174.528 -1.599 RESID 431 (K): CA 55.867 55.867 55.134 0.733 RESID 431 (K): CB 33.171 33.171 32.264 0.907 RESID 431 (K): H 8.410 8.410 7.609 0.801 RESID 432 (K): N 125.124 125.124 125.729 -0.605 RESID 432 (K): HA 3.872 3.872 3.917 -0.045 RESID 432 (K): C 180.107 180.107 176.164 3.943 RESID 432 (K): CA 52.508 52.508 56.746 -4.238 RESID 432 (K): CB 31.654 31.654 32.375 -0.721 RESID 433 (G): N 112.761 112.761 112.557 0.204 RESID 433 (G): C 174.180 174.180 174.391 -0.211 RESID 433 (G): CA 46.342 46.342 45.282 1.060 RESID 433 (G): H 7.585 7.585 8.702 -1.117 RESID 434 (F): N 121.529 121.529 119.501 2.028 RESID 434 (F): HA 4.691 4.691 4.761 -0.070 RESID 434 (F): C 175.899 175.899 175.384 0.515 RESID 434 (F): CA 57.157 57.157 60.446 -3.289 RESID 434 (F): CB 38.472 38.472 41.005 -2.533 RESID 434 (F): H 8.454 8.454 8.467 -0.013 RESID 435 (N): N 117.583 117.583 114.409 3.174 RESID 435 (N): HA 4.399 4.399 4.729 -0.330 RESID 435 (N): C 176.259 176.259 174.106 2.153 RESID 435 (N): CA 56.521 56.521 53.976 2.545 RESID 435 (N): CB 39.366 39.366 37.826 1.540 RESID 435 (N): H 8.513 8.513 8.663 -0.150 RESID 436 (S): N 112.889 112.889 114.626 -1.737 RESID 436 (S): HA 4.798 4.798 4.807 -0.009 RESID 436 (S): C 171.151 171.151 171.713 -0.562 RESID 436 (S): CA 53.721 53.721 56.224 -2.503 RESID 436 (S): CB 63.834 63.834 63.927 -0.093 RESID 436 (S): H 8.315 8.315 8.204 0.111 RESID 437 (P): HA 4.562 4.562 4.580 -0.018 RESID 437 (P): C 175.812 175.812 175.746 0.066 RESID 437 (P): CA 62.617 62.617 62.110 0.507 RESID 437 (P): CB 32.774 32.774 32.561 0.213 RESID 438 (Y): N 122.060 122.060 118.772 3.288 RESID 438 (Y): HA 4.830 4.830 4.789 0.041 RESID 438 (Y): C 174.732 174.732 175.114 -0.382 RESID 438 (Y): CA 56.729 56.729 57.598 -0.869 RESID 438 (Y): CB 40.758 40.758 40.846 -0.088 RESID 438 (Y): H 9.072 9.072 8.599 0.473 RESID 439 (I): N 118.018 118.018 120.518 -2.500 RESID 439 (I): HA 4.988 4.988 4.848 0.140 RESID 439 (I): C 171.341 171.341 174.209 -2.868 RESID 439 (I): CA 58.573 58.573 59.079 -0.506 RESID 439 (I): CB 41.658 41.658 41.598 0.060 RESID 439 (I): H 9.164 9.164 8.966 0.198 RESID 440 (H): N 133.346 133.346 130.731 2.615 RESID 440 (H): HA 5.375 5.375 4.994 0.381 RESID 440 (H): C 174.947 174.947 174.272 0.675 RESID 440 (H): CA 53.801 53.801 55.016 -1.215 RESID 440 (H): CB 35.001 35.001 31.312 3.689 RESID 440 (H): H 8.843 8.843 8.704 0.139 RESID 441 (Y): N 121.863 121.863 122.947 -1.084 RESID 441 (Y): HA 6.057 6.057 5.683 0.374 RESID 441 (Y): C 173.567 173.567 173.450 0.117 RESID 441 (Y): CA 56.693 56.693 55.075 1.618 RESID 441 (Y): CB 42.796 42.796 41.825 0.971 RESID 441 (Y): H 8.231 8.231 7.663 0.568 RESID 442 (R): N 116.788 116.788 120.676 -3.888 RESID 442 (R): HA 4.631 4.631 4.730 -0.099 RESID 442 (R): CA 52.360 52.360 53.042 -0.682 RESID 442 (R): CB 32.314 32.314 33.420 -1.107 RESID 442 (R): H 8.456 8.456 8.932 -0.476 RESID 443 (P): HA 4.507 4.507 4.505 0.002 RESID 443 (P): C 176.258 176.258 176.004 0.254 RESID 443 (P): CA 62.244 62.244 61.942 0.302 RESID 443 (P): CB 32.197 32.197 32.338 -0.141 RESID 444 (A): N 125.666 125.666 126.220 -0.554 RESID 444 (A): HA 3.958 3.958 3.946 0.011 RESID 444 (A): C 179.221 179.221 177.480 1.741 RESID 444 (A): CA 54.180 54.180 53.402 0.778 RESID 444 (A): CB 18.420 18.420 17.886 0.534 RESID 444 (A): H 8.230 8.230 8.287 -0.057 RESID 445 (G): N 112.217 112.217 110.304 1.913 RESID 445 (G): C 174.734 174.734 174.437 0.297 RESID 445 (G): CA 45.662 45.662 44.609 1.053 RESID 445 (G): H 8.591 8.591 7.863 0.728 RESID 446 (G): N 109.489 109.489 109.700 -0.211 RESID 446 (G): C 173.379 173.379 172.909 0.470 RESID 446 (G): CA 44.117 44.117 44.368 -0.251 RESID 446 (G): H 8.380 8.380 8.488 -0.108 RESID 447 (S): N 117.275 117.275 114.563 2.712 RESID 447 (S): HA 4.637 4.637 4.562 0.075 RESID 447 (S): C 173.759 173.759 173.142 0.617 RESID 447 (S): CA 57.410 57.410 57.334 0.076 RESID 447 (S): CB 65.022 65.022 65.407 -0.385 RESID 447 (S): H 8.585 8.585 8.194 0.391 RESID 448 (W): N 123.426 123.426 122.232 1.194 RESID 448 (W): HA 4.393 4.393 4.433 -0.040 RESID 448 (W): C 178.997 178.997 177.461 1.536 RESID 448 (W): CA 58.166 58.166 57.598 0.568 RESID 448 (W): CB 30.606 30.606 30.433 0.173 RESID 448 (W): H 8.346 8.346 8.458 -0.112 RESID 449 (T): N 111.168 111.168 111.813 -0.645 RESID 449 (T): HA 3.978 3.978 4.285 -0.307 RESID 449 (T): C 174.707 174.707 174.229 0.478 RESID 449 (T): CA 61.317 61.317 60.949 0.368 RESID 449 (T): CB 70.526 70.526 69.666 0.860 RESID 449 (T): H 7.888 7.888 7.670 0.218 RESID 450 (A): N 122.982 122.982 123.968 -0.986 RESID 450 (A): HA 4.399 4.399 4.451 -0.052 RESID 450 (A): C 178.443 178.443 177.296 1.147 RESID 450 (A): CA 51.884 51.884 51.300 0.584 RESID 450 (A): CB 18.061 18.061 18.225 -0.164 RESID 450 (A): H 8.383 8.383 8.416 -0.033 RESID 451 (A): N 129.780 129.780 128.424 1.356 RESID 451 (A): HA 3.858 3.858 4.421 -0.563 RESID 451 (A): C 175.997 175.997 175.896 0.101 RESID 451 (A): CA 51.811 51.811 51.146 0.665 RESID 451 (A): CB 16.246 16.246 18.143 -1.897 RESID 451 (A): H 8.778 8.778 8.293 0.485 RESID 452 (P): HA 3.844 3.844 4.541 -0.697 RESID 452 (P): C 173.297 173.297 176.910 -3.613 RESID 452 (P): CA 63.732 63.732 62.286 1.446 RESID 452 (P): CB 33.646 33.646 33.328 0.318 RESID 453 (G): N 112.150 112.150 111.121 1.029 RESID 453 (G): C 174.011 174.011 174.420 -0.409 RESID 453 (G): CA 43.995 43.995 46.312 -2.317 RESID 453 (G): H 8.685 8.685 8.475 0.210 RESID 454 (V): N 123.276 123.276 121.484 1.792 RESID 454 (V): HA 4.346 4.346 4.501 -0.155 RESID 454 (V): C 174.782 174.782 174.750 0.032 RESID 454 (V): CA 60.959 60.959 59.585 1.374 RESID 454 (V): CB 34.857 34.857 35.677 -0.820 RESID 454 (V): H 9.287 9.287 8.253 1.034 RESID 455 (K): N 128.135 128.135 129.260 -1.125 RESID 455 (K): HA 3.061 3.061 4.276 -1.215 RESID 455 (K): C 176.438 176.438 176.393 0.045 RESID 455 (K): CA 57.223 57.223 56.382 0.841 RESID 455 (K): CB 32.619 32.619 31.905 0.714 RESID 455 (K): H 8.443 8.443 8.486 -0.043 RESID 456 (M): N 124.850 124.850 125.671 -0.821 RESID 456 (M): HA 4.207 4.207 4.108 0.099 RESID 456 (M): C 175.590 175.590 176.675 -1.085 RESID 456 (M): CA 56.409 56.409 57.625 -1.216 RESID 456 (M): CB 34.978 34.978 31.739 3.239 RESID 456 (M): H 8.121 8.121 8.196 -0.075 RESID 457 (Q): N 121.555 121.555 122.730 -1.175 RESID 457 (Q): HA 4.393 4.393 4.070 0.323 RESID 457 (Q): C 175.737 175.737 175.873 -0.136 RESID 457 (Q): CA 54.783 54.783 57.056 -2.273 RESID 457 (Q): CB 30.307 30.307 29.120 1.187 RESID 457 (Q): H 8.441 8.441 8.623 -0.182 RESID 458 (D): N 121.629 121.629 118.901 2.728 RESID 458 (D): HA 4.731 4.731 4.589 0.142 RESID 458 (D): C 176.733 176.733 175.183 1.550 RESID 458 (D): CA 56.257 56.257 54.314 1.943 RESID 458 (D): CB 40.358 40.358 40.939 -0.581 RESID 458 (D): H 8.720 8.720 8.425 0.295 RESID 459 (A): N 122.646 122.646 125.326 -2.680 RESID 459 (A): HA 4.292 4.292 4.635 -0.343 RESID 459 (A): C 175.201 175.201 177.779 -2.578 RESID 459 (A): CA 50.556 50.556 50.254 0.302 RESID 459 (A): CB 21.948 21.948 19.863 2.084 RESID 459 (A): H 8.423 8.423 8.836 -0.413 RESID 460 (E): N 120.190 120.190 126.238 -6.048 RESID 460 (E): HA 4.307 4.307 3.925 0.382 RESID 460 (E): C 174.722 174.722 177.719 -2.997 RESID 460 (E): CA 57.519 57.519 58.324 -0.805 RESID 460 (E): CB 27.336 27.336 29.142 -1.806 RESID 460 (E): H 10.341 10.341 8.876 1.465 RESID 461 (I): N 119.473 119.473 118.092 1.381 RESID 461 (I): HA 4.311 4.311 3.681 0.630 RESID 461 (I): C 174.959 174.959 176.221 -1.262 RESID 461 (I): CA 58.966 58.966 63.269 -4.303 RESID 461 (I): CB 39.745 39.745 37.064 2.681 RESID 461 (I): H 6.466 6.466 7.813 -1.347 RESID 462 (S): N 121.292 121.292 110.900 10.392 RESID 462 (S): HA 4.297 4.297 4.486 -0.189 RESID 462 (S): C 175.624 175.624 173.537 2.087 RESID 462 (S): CA 60.112 60.112 58.386 1.726 RESID 462 (S): CB 63.116 63.116 63.122 -0.006 RESID 462 (S): H 8.584 8.584 7.689 0.895 RESID 463 (G): N 111.896 111.896 107.039 4.857 RESID 463 (G): C 173.823 173.823 173.392 0.431 RESID 463 (G): CA 44.879 44.879 45.399 -0.520 RESID 463 (G): H 8.623 8.623 7.920 0.703 RESID 464 (Y): N 116.379 116.379 119.946 -3.567 RESID 464 (Y): HA 5.698 5.698 4.694 1.004 RESID 464 (Y): C 175.693 175.693 173.262 2.431 RESID 464 (Y): CA 56.612 56.612 56.779 -0.167 RESID 464 (Y): CB 41.924 41.924 42.520 -0.596 RESID 464 (Y): H 7.803 7.803 8.093 -0.290 RESID 465 (A): N 126.206 126.206 120.246 5.960 RESID 465 (A): HA 5.337 5.337 5.441 -0.104 RESID 465 (A): C 176.129 176.129 175.780 0.349 RESID 465 (A): CA 50.456 50.456 49.803 0.653 RESID 465 (A): CB 24.346 24.346 22.099 2.247 RESID 465 (A): H 9.910 9.910 9.197 0.713 RESID 466 (K): N 120.226 120.226 121.086 -0.860 RESID 466 (K): HA 5.672 5.672 5.206 0.466 RESID 466 (K): C 173.880 173.880 174.760 -0.880 RESID 466 (K): CA 55.406 55.406 55.263 0.143 RESID 466 (K): CB 37.160 37.160 36.333 0.827 RESID 466 (K): H 9.373 9.373 8.376 0.997 RESID 467 (I): N 120.505 120.505 120.731 -0.226 RESID 467 (I): HA 4.403 4.403 4.637 -0.234 RESID 467 (I): C 171.247 171.247 173.190 -1.943 RESID 467 (I): CA 60.382 60.382 60.169 0.214 RESID 467 (I): CB 42.534 42.534 42.967 -0.433 RESID 467 (I): H 8.085 8.085 8.802 -0.717 RESID 468 (T): N 122.247 122.247 124.272 -2.025 RESID 468 (T): HA 5.301 5.301 5.283 0.018 RESID 468 (T): C 173.694 173.694 173.798 -0.104 RESID 468 (T): CA 61.871 61.871 60.709 1.162 RESID 468 (T): CB 70.649 70.649 69.735 0.914 RESID 468 (T): H 7.954 7.954 8.177 -0.223 RESID 469 (V): N 126.076 126.076 124.844 1.232 RESID 469 (V): HA 4.111 4.111 4.050 0.061 RESID 469 (V): C 173.826 173.826 173.923 -0.097 RESID 469 (V): CA 60.199 60.199 60.992 -0.793 RESID 469 (V): CB 35.049 35.049 35.541 -0.492 RESID 469 (V): H 9.242 9.242 8.928 0.314 RESID 470 (D): N 126.346 126.346 124.417 1.929 RESID 470 (D): HA 4.913 4.913 4.728 0.185 RESID 470 (D): C 177.013 177.013 176.691 0.322 RESID 470 (D): CA 53.014 53.014 54.144 -1.130 RESID 470 (D): CB 41.919 41.919 42.155 -0.236 RESID 470 (D): H 8.476 8.476 8.432 0.044 RESID 471 (I): N 118.935 118.935 116.129 2.806 RESID 471 (I): HA 4.538 4.538 4.551 -0.013 RESID 471 (I): C 176.991 176.991 176.484 0.507 RESID 471 (I): CA 59.992 59.992 59.998 -0.006 RESID 471 (I): CB 38.002 38.002 39.362 -1.360 RESID 471 (I): H 8.728 8.728 8.250 0.478 RESID 472 (G): N 114.498 114.498 110.947 3.551 RESID 472 (G): C 174.971 174.971 174.832 0.139 RESID 472 (G): CA 47.668 47.668 46.885 0.783 RESID 472 (G): H 9.078 9.078 7.917 1.161 RESID 473 (S): N 120.546 120.546 116.885 3.661 RESID 473 (S): HA 4.426 4.426 4.016 0.410 RESID 473 (S): C 174.975 174.975 173.258 1.717 RESID 473 (S): CA 58.417 58.417 59.111 -0.694 RESID 473 (S): CB 63.632 63.632 63.339 0.293 RESID 473 (S): H 8.808 8.808 8.843 -0.035 RESID 474 (A): N 125.402 125.402 123.051 2.351 RESID 474 (A): HA 4.366 4.366 4.787 -0.421 RESID 474 (A): C 176.116 176.116 176.633 -0.517 RESID 474 (A): CA 52.372 52.372 50.932 1.440 RESID 474 (A): CB 20.315 20.315 21.195 -0.880 RESID 474 (A): H 7.738 7.738 7.838 -0.100 RESID 475 (S): N 110.149 110.149 116.499 -6.350 RESID 475 (S): HA 4.539 4.539 4.369 0.170 RESID 475 (S): C 173.662 173.662 174.039 -0.377 RESID 475 (S): CA 58.121 58.121 58.968 -0.847 RESID 475 (S): CB 65.000 65.000 63.892 1.108 RESID 475 (S): H 8.756 8.756 8.699 0.057 RESID 476 (Q): N 117.023 117.023 117.967 -0.944 RESID 476 (Q): HA 5.058 5.058 5.006 0.052 RESID 476 (Q): C 173.042 173.042 173.336 -0.294 RESID 476 (Q): CA 54.224 54.224 55.108 -0.884 RESID 476 (Q): CB 33.609 33.609 33.906 -0.297 RESID 476 (Q): H 7.139 7.139 7.403 -0.264 RESID 477 (L): N 121.156 121.156 120.969 0.187 RESID 477 (L): HA 4.746 4.746 5.088 -0.342 RESID 477 (L): C 173.922 173.922 174.026 -0.104 RESID 477 (L): CA 53.508 53.508 54.225 -0.717 RESID 477 (L): CB 47.280 47.280 46.489 0.791 RESID 477 (L): H 9.149 9.149 9.166 -0.017 RESID 478 (E): N 126.375 126.375 126.208 0.167 RESID 478 (E): HA 5.356 5.356 5.518 -0.162 RESID 478 (E): C 175.481 175.481 175.040 0.441 RESID 478 (E): CA 54.597 54.597 54.745 -0.148 RESID 478 (E): CB 32.759 32.759 32.970 -0.211 RESID 478 (E): H 8.558 8.558 9.069 -0.511 RESID 479 (A): N 124.321 124.321 128.671 -4.350 RESID 479 (A): HA 5.792 5.792 6.100 -0.308 RESID 479 (A): C 174.955 174.955 175.313 -0.358 RESID 479 (A): CA 51.141 51.141 50.958 0.183 RESID 479 (A): CB 25.094 25.094 24.057 1.037 RESID 479 (A): H 9.614 9.614 9.237 0.377 RESID 480 (A): N 120.954 120.954 120.700 0.254 RESID 480 (A): HA 4.794 4.794 5.102 -0.308 RESID 480 (A): C 174.782 174.782 174.911 -0.129 RESID 480 (A): CA 51.257 51.257 50.761 0.496 RESID 480 (A): CB 23.214 23.214 22.738 0.476 RESID 480 (A): H 9.346 9.346 9.279 0.067 RESID 481 (F): N 117.021 117.021 120.125 -3.104 RESID 481 (F): HA 5.884 5.884 5.031 0.853 RESID 481 (F): C 175.044 175.044 173.281 1.763 RESID 481 (F): CA 56.588 56.588 55.092 1.496 RESID 481 (F): CB 43.263 43.263 42.889 0.374 RESID 481 (F): H 8.351 8.351 8.874 -0.523 RESID 482 (N): N 116.362 116.362 121.625 -5.263 RESID 482 (N): HA 5.108 5.108 4.255 0.853 RESID 482 (N): C 172.088 172.088 174.162 -2.074 RESID 482 (N): CA 53.710 53.710 51.970 1.740 RESID 482 (N): CB 41.348 41.348 40.753 0.595 RESID 482 (N): H 9.077 9.077 8.452 0.625 RESID 483 (D): N 118.002 118.002 120.559 -2.557 RESID 483 (D): HA 4.184 4.184 4.033 0.151 RESID 483 (D): C 177.271 177.271 177.179 0.092 RESID 483 (D): CA 52.301 52.301 54.397 -2.096 RESID 483 (D): CB 40.887 40.887 39.703 1.184 RESID 483 (D): H 7.482 7.482 7.809 -0.327 RESID 484 (G): N 110.602 110.602 108.067 2.535 RESID 484 (G): C 173.156 173.156 174.086 -0.930 RESID 484 (G): CA 45.615 45.615 45.546 0.069 RESID 484 (G): H 8.696 8.696 7.389 1.307 RESID 485 (N): N 120.867 120.867 119.402 1.465 RESID 485 (N): HA 4.704 4.704 4.669 0.035 RESID 485 (N): C 174.442 174.442 174.900 -0.458 RESID 485 (N): CA 52.311 52.311 55.024 -2.713 RESID 485 (N): CB 39.491 39.491 39.210 0.281 RESID 485 (N): H 8.371 8.371 8.479 -0.108 RESID 486 (N): N 113.518 113.518 114.923 -1.405 RESID 486 (N): HA 4.178 4.178 4.914 -0.736 RESID 486 (N): C 173.845 173.845 173.648 0.197 RESID 486 (N): CA 54.486 54.486 52.908 1.578 RESID 486 (N): CB 38.267 38.267 40.965 -2.698 RESID 486 (N): H 8.700 8.700 8.354 0.346 RESID 487 (N): N 118.464 118.464 120.199 -1.735 RESID 487 (N): HA 5.058 5.058 5.089 -0.031 RESID 487 (N): C 173.449 173.449 173.236 0.213 RESID 487 (N): CA 53.268 53.268 52.764 0.504 RESID 487 (N): CB 38.813 38.813 40.234 -1.421 RESID 487 (N): H 7.975 7.975 8.448 -0.473 RESID 488 (W): N 120.817 120.817 122.172 -1.355 RESID 488 (W): HA 4.822 4.822 4.832 -0.010 RESID 488 (W): C 176.268 176.268 175.425 0.843 RESID 488 (W): CA 57.178 57.178 55.806 1.372 RESID 488 (W): CB 32.331 32.331 32.152 0.179 RESID 488 (W): H 8.771 8.771 8.577 0.194 RESID 489 (D): N 122.179 122.179 119.655 2.524 RESID 489 (D): HA 5.196 5.196 5.111 0.085 RESID 489 (D): C 175.441 175.441 174.329 1.112 RESID 489 (D): CA 53.345 53.345 54.422 -1.077 RESID 489 (D): CB 41.968 41.968 43.949 -1.981 RESID 489 (D): H 9.795 9.795 9.120 0.675 RESID 490 (S): N 117.314 117.314 119.735 -2.421 RESID 490 (S): HA 5.084 5.084 4.469 0.615 RESID 490 (S): C 175.277 175.277 173.873 1.404 RESID 490 (S): CA 56.099 56.099 57.039 -0.940 RESID 490 (S): CB 66.550 66.550 65.657 0.893 RESID 490 (S): H 9.238 9.238 8.281 0.957 RESID 491 (N): N 122.911 122.911 125.438 -2.527 RESID 491 (N): HA 4.367 4.367 3.860 0.507 RESID 491 (N): C 176.857 176.857 175.147 1.710 RESID 491 (N): CA 53.192 53.192 54.216 -1.024 RESID 491 (N): CB 35.574 35.574 37.659 -2.085 RESID 491 (N): H 8.536 8.536 6.637 1.899 RESID 492 (N): N 116.146 116.146 114.683 1.463 RESID 492 (N): HA 4.385 4.385 4.416 -0.031 RESID 492 (N): C 176.335 176.335 174.427 1.908 RESID 492 (N): CA 54.488 54.488 55.745 -1.258 RESID 492 (N): CB 37.331 37.331 37.736 -0.405 RESID 492 (N): H 9.086 9.086 8.270 0.816 RESID 493 (T): N 110.420 110.420 111.915 -1.495 RESID 493 (T): HA 3.779 3.779 4.311 -0.532 RESID 493 (T): C 173.194 173.194 172.806 0.388 RESID 493 (T): CA 65.027 65.027 62.978 2.049 RESID 493 (T): CB 69.730 69.730 68.698 1.032 RESID 493 (T): H 7.782 7.782 8.334 -0.552 RESID 494 (K): N 121.968 121.968 120.608 1.360 RESID 494 (K): HA 4.067 4.067 4.452 -0.385 RESID 494 (K): C 177.470 177.470 174.870 2.600 RESID 494 (K): CA 58.009 58.009 56.093 1.916 RESID 494 (K): CB 32.586 32.586 35.862 -3.276 RESID 494 (K): H 7.652 7.652 8.635 -0.983 RESID 495 (N): N 108.525 108.525 115.711 -7.186 RESID 495 (N): HA 3.930 3.930 4.584 -0.654 RESID 495 (N): C 172.085 172.085 173.180 -1.095 RESID 495 (N): CA 54.413 54.413 53.213 1.200 RESID 495 (N): CB 39.048 39.048 40.040 -0.992 RESID 495 (N): H 8.197 8.197 7.754 0.443 RESID 496 (Y): N 118.076 118.076 120.856 -2.780 RESID 496 (Y): HA 4.793 4.793 4.553 0.240 RESID 496 (Y): C 175.074 175.074 175.112 -0.038 RESID 496 (Y): CA 57.671 57.671 57.362 0.309 RESID 496 (Y): CB 41.785 41.785 40.999 0.786 RESID 496 (Y): H 9.133 9.133 8.738 0.395 RESID 497 (S): N 116.400 116.400 114.560 1.840 RESID 497 (S): HA 5.345 5.345 5.016 0.329 RESID 497 (S): C 173.130 173.130 172.862 0.268 RESID 497 (S): CA 57.191 57.191 57.392 -0.201 RESID 497 (S): CB 64.293 64.293 65.540 -1.246 RESID 497 (S): H 8.204 8.204 8.094 0.111 RESID 498 (F): N 123.023 123.023 123.016 0.007 RESID 498 (F): HA 4.810 4.810 4.923 -0.113 RESID 498 (F): C 175.275 175.275 174.938 0.337 RESID 498 (F): CA 57.007 57.007 56.623 0.384 RESID 498 (F): CB 42.989 42.989 42.927 0.062 RESID 498 (F): H 9.054 9.054 9.329 -0.275 RESID 499 (S): N 117.002 117.002 117.995 -0.993 RESID 499 (S): HA 4.997 4.997 4.981 0.016 RESID 499 (S): C 173.356 173.356 174.793 -1.437 RESID 499 (S): CA 57.357 57.357 57.165 0.192 RESID 499 (S): CB 65.301 65.301 64.813 0.488 RESID 499 (S): H 8.804 8.804 8.640 0.164 RESID 500 (T): N 112.529 112.529 114.481 -1.952 RESID 500 (T): HA 3.820 3.820 3.940 -0.120 RESID 500 (T): C 174.378 174.378 175.324 -0.946 RESID 500 (T): CA 64.220 64.220 63.618 0.602 RESID 500 (T): CB 69.475 69.475 68.843 0.632 RESID 500 (T): H 7.559 7.559 7.931 -0.372 RESID 501 (G): N 112.234 112.234 114.389 -2.155 RESID 501 (G): C 174.342 174.342 172.235 2.107 RESID 501 (G): CA 43.795 43.795 44.740 -0.945 RESID 501 (G): H 8.409 8.409 8.521 -0.112 RESID 502 (T): N 120.411 120.411 118.802 1.609 RESID 502 (T): HA 5.487 5.487 5.058 0.429 RESID 502 (T): C 174.798 174.798 173.448 1.350 RESID 502 (T): CA 62.497 62.497 60.760 1.737 RESID 502 (T): CB 69.978 69.978 71.317 -1.339 RESID 502 (T): H 8.729 8.729 8.103 0.626 RESID 503 (S): N 123.023 123.023 120.673 2.350 RESID 503 (S): HA 5.409 5.409 5.186 0.223 RESID 503 (S): C 171.976 171.976 173.194 -1.218 RESID 503 (S): CA 58.675 58.675 56.646 2.029 RESID 503 (S): CB 67.607 67.607 66.597 1.010 RESID 503 (S): H 9.121 9.121 9.112 0.009 RESID 504 (T): N 118.388 118.388 118.224 0.164 RESID 504 (T): HA 5.241 5.241 5.263 -0.022 RESID 504 (T): C 172.930 172.930 172.820 0.110 RESID 504 (T): CA 62.672 62.672 62.040 0.632 RESID 504 (T): CB 70.641 70.641 71.516 -0.875 RESID 504 (T): H 9.445 9.445 8.773 0.672 RESID 505 (Y): N 129.195 129.195 128.825 0.370 RESID 505 (Y): HA 5.109 5.109 5.567 -0.458 RESID 505 (Y): C 173.063 173.063 173.697 -0.634 RESID 505 (Y): CA 57.280 57.280 55.562 1.718 RESID 505 (Y): CB 41.660 41.660 41.816 -0.156 RESID 505 (Y): H 9.858 9.858 9.743 0.115 RESID 506 (T): N 124.861 124.861 123.315 1.546 RESID 506 (T): HA 4.288 4.288 4.727 -0.439 RESID 506 (T): C 171.472 171.472 171.716 -0.244 RESID 506 (T): CA 58.917 58.917 58.607 0.310 RESID 506 (T): CB 70.055 70.055 71.280 -1.225 RESID 506 (T): H 7.906 7.906 8.941 -1.035 RESID 507 (P): HA 4.006 4.006 4.463 -0.457 RESID 507 (P): C 176.975 176.975 176.862 0.113 RESID 507 (P): CA 62.998 62.998 62.721 0.277 RESID 507 (P): CB 32.374 32.374 32.355 0.019 RESID 508 (G): N 108.823 108.823 110.416 -1.593 RESID 508 (G): C 173.757 173.757 173.543 0.214 RESID 508 (G): CA 44.078 44.078 44.433 -0.355 RESID 508 (G): H 8.294 8.294 8.535 -0.241 RESID 509 (N): N 117.850 117.850 118.553 -0.703 RESID 509 (N): HA 4.723 4.723 4.666 0.057 RESID 509 (N): C 176.078 176.078 174.888 1.190 RESID 509 (N): CA 52.906 52.906 53.365 -0.459 RESID 509 (N): CB 39.922 39.922 39.258 0.664 RESID 509 (N): H 8.434 8.434 7.895 0.539 RESID 510 (S): N 114.973 114.973 116.735 -1.762 RESID 510 (S): HA 4.133 4.133 4.147 -0.014 RESID 510 (S): C 174.773 174.773 175.955 -1.182 RESID 510 (S): CA 58.662 58.662 60.573 -1.911 RESID 510 (S): CB 62.209 62.209 62.234 -0.025 RESID 510 (S): H 8.819 8.819 8.787 0.032 RESID 511 (G): N 108.552 108.552 111.313 -2.761 RESID 511 (G): C 174.613 174.613 174.621 -0.008 RESID 511 (G): CA 45.263 45.263 46.031 -0.767 RESID 511 (G): H 8.472 8.472 8.351 0.121 RESID 512 (N): N 119.035 119.035 117.619 1.416 RESID 512 (N): HA 4.770 4.770 4.899 -0.129 RESID 512 (N): C 174.627 174.627 173.803 0.824 RESID 512 (N): CA 52.833 52.833 52.496 0.337 RESID 512 (N): CB 39.771 39.771 41.240 -1.469 RESID 512 (N): H 7.985 7.985 7.696 0.289 RESID 513 (A): N 123.854 123.854 122.983 0.871 RESID 513 (A): HA 4.604 4.604 4.640 -0.036 RESID 513 (A): C 178.511 178.511 177.024 1.487 RESID 513 (A): CA 52.699 52.699 51.993 0.706 RESID 513 (A): CB 20.408 20.408 20.040 0.368 RESID 513 (A): H 8.442 8.442 8.501 -0.059 RESID 514 (G): N 108.880 108.880 111.743 -2.863 RESID 514 (G): C 173.104 173.104 174.755 -1.651 RESID 514 (G): CA 44.895 44.895 45.685 -0.790 RESID 514 (G): H 8.353 8.353 8.310 0.042 RESID 515 (T): N 110.444 110.444 116.967 -6.523 RESID 515 (T): HA 4.504 4.504 4.694 -0.190 RESID 515 (T): C 173.214 173.214 174.193 -0.979 RESID 515 (T): CA 60.947 60.947 61.146 -0.199 RESID 515 (T): CB 72.111 72.111 70.487 1.624 RESID 515 (T): H 7.839 7.839 8.577 -0.738 RESID 516 (I): N 126.770 126.770 124.124 2.646 RESID 516 (I): HA 4.971 4.971 5.410 -0.439 RESID 516 (I): C 176.061 176.061 176.284 -0.223 RESID 516 (I): CA 61.045 61.045 60.053 0.992 RESID 516 (I): CB 40.742 40.742 41.733 -0.991 RESID 516 (I): H 8.733 8.733 8.505 0.228 RESID 517 (T): N 121.307 121.307 118.400 2.907 RESID 517 (T): HA 4.693 4.693 4.809 -0.116 RESID 517 (T): C 173.622 173.622 173.846 -0.224 RESID 517 (T): CA 59.692 59.692 60.029 -0.337 RESID 517 (T): CB 71.290 71.290 71.283 0.007 RESID 517 (T): H 9.270 9.270 9.038 0.232 RESID 518 (S): N 118.544 118.544 117.955 0.589 RESID 518 (S): HA 4.548 4.548 4.706 -0.158 RESID 518 (S): C 175.405 175.405 173.954 1.451 RESID 518 (S): CA 59.662 59.662 57.833 1.829 RESID 518 (S): CB 63.836 63.836 62.331 1.505 RESID 518 (S): H 8.667 8.667 8.607 0.060 RESID 519 (G): N 113.982 113.982 110.985 2.997 RESID 519 (G): C 171.714 171.714 172.985 -1.271 RESID 519 (G): CA 44.073 44.073 44.553 -0.480 RESID 519 (G): H 8.443 8.443 7.551 0.891 RESID 520 (A): N 120.741 120.741 125.837 -5.096 RESID 520 (A): HA 3.607 3.607 4.743 -1.136 RESID 520 (A): CA 49.463 49.463 50.803 -1.340 RESID 520 (A): CB 18.131 18.131 19.049 -0.918 RESID 520 (A): H 7.908 7.908 8.297 -0.389 RESID 521 (P): HA 4.042 4.042 4.369 -0.327 RESID 521 (P): C 175.467 175.467 176.310 -0.843 RESID 521 (P): CA 62.698 62.698 62.767 -0.069 RESID 521 (P): CB 31.864 31.864 32.240 -0.376 RESID 522 (A): N 122.930 122.930 126.046 -3.116 RESID 522 (A): HA 4.113 4.113 4.447 -0.334 RESID 522 (A): C 177.009 177.009 177.623 -0.614 RESID 522 (A): CA 51.956 51.956 51.698 0.258 RESID 522 (A): CB 19.689 19.689 18.195 1.494 RESID 522 (A): H 7.993 7.993 8.399 -0.406 N HA C CA CB H RESID 422 (T): -2.136 -0.026 1.657 0.222 0.030 0.016 RESID 423 (G): 0.420 ----- 1.027 -0.357 ----- 0.420 RESID 424 (N): 2.079 -0.349 0.475 0.303 -2.717 0.572 RESID 425 (K): 0.077 0.508 1.651 -0.879 -0.402 0.049 RESID 426 (V): 0.468 -0.398 -0.187 0.162 0.050 -0.210 RESID 427 (T): 1.382 0.133 -0.321 -0.441 -0.624 -0.247 RESID 428 (I): 0.823 -0.044 1.217 -0.557 1.616 -0.575 RESID 429 (Y): ----- -0.280 -0.744 2.989 1.187 -0.161 RESID 430 (Y): 0.189 -0.646 -0.945 1.466 0.942 0.394 RESID 431 (K): 6.489 1.194 -1.599 0.733 0.907 0.801 RESID 432 (K): -0.605 -0.045 3.943 -4.238 -0.721 ----- RESID 433 (G): 0.204 ----- -0.211 1.060 ----- -1.117 RESID 434 (F): 2.028 -0.070 0.515 -3.289 -2.533 -0.013 RESID 435 (N): 3.174 -0.330 2.153 2.545 1.540 -0.150 RESID 436 (S): -1.737 -0.009 -0.562 -2.503 -0.093 0.111 RESID 437 (P): ----- -0.018 0.066 0.507 0.213 ----- RESID 438 (Y): 3.288 0.041 -0.382 -0.869 -0.088 0.473 RESID 439 (I): -2.500 0.140 -2.868 -0.506 0.060 0.198 RESID 440 (H): 2.615 0.381 0.675 -1.215 3.689 0.139 RESID 441 (Y): -1.084 0.374 0.117 1.618 0.971 0.568 RESID 442 (R): -3.888 -0.099 ----- -0.682 -1.107 -0.476 RESID 443 (P): ----- 0.002 0.254 0.302 -0.141 ----- RESID 444 (A): -0.554 0.011 1.741 0.778 0.534 -0.057 RESID 445 (G): 1.913 ----- 0.297 1.053 ----- 0.728 RESID 446 (G): -0.211 ----- 0.470 -0.251 ----- -0.108 RESID 447 (S): 2.712 0.075 0.617 0.076 -0.385 0.391 RESID 448 (W): 1.194 -0.040 1.536 0.568 0.173 -0.112 RESID 449 (T): -0.645 -0.307 0.478 0.368 0.860 0.218 RESID 450 (A): -0.986 -0.052 1.147 0.584 -0.164 -0.033 RESID 451 (A): 1.356 -0.563 0.101 0.665 -1.897 0.485 RESID 452 (P): ----- -0.697 -3.613 1.446 0.318 ----- RESID 453 (G): 1.029 ----- -0.409 -2.317 ----- 0.210 RESID 454 (V): 1.792 -0.155 0.032 1.374 -0.820 1.034 RESID 455 (K): -1.125 -1.215 0.045 0.841 0.714 -0.043 RESID 456 (M): -0.821 0.099 -1.085 -1.216 3.239 -0.075 RESID 457 (Q): -1.175 0.323 -0.136 -2.273 1.187 -0.182 RESID 458 (D): 2.728 0.142 1.550 1.943 -0.581 0.295 RESID 459 (A): -2.680 -0.343 -2.578 0.302 2.084 -0.413 RESID 460 (E): -6.048 0.382 -2.997 -0.805 -1.806 1.465 RESID 461 (I): 1.381 0.630 -1.262 -4.303 2.681 -1.347 RESID 462 (S): 10.392 -0.189 2.087 1.726 -0.006 0.895 RESID 463 (G): 4.857 ----- 0.431 -0.520 ----- 0.703 RESID 464 (Y): -3.567 1.004 2.431 -0.167 -0.596 -0.290 RESID 465 (A): 5.960 -0.104 0.349 0.653 2.247 0.713 RESID 466 (K): -0.860 0.466 -0.880 0.143 0.827 0.997 RESID 467 (I): -0.226 -0.234 -1.943 0.214 -0.433 -0.717 RESID 468 (T): -2.025 0.018 -0.104 1.162 0.914 -0.223 RESID 469 (V): 1.232 0.061 -0.097 -0.793 -0.492 0.314 RESID 470 (D): 1.929 0.185 0.322 -1.130 -0.236 0.044 RESID 471 (I): 2.806 -0.013 0.507 -0.006 -1.360 0.478 RESID 472 (G): 3.551 ----- 0.139 0.783 ----- 1.161 RESID 473 (S): 3.661 0.410 1.717 -0.694 0.293 -0.035 RESID 474 (A): 2.351 -0.421 -0.517 1.440 -0.880 -0.100 RESID 475 (S): -6.350 0.170 -0.377 -0.847 1.108 0.057 RESID 476 (Q): -0.944 0.052 -0.294 -0.884 -0.297 -0.264 RESID 477 (L): 0.187 -0.342 -0.104 -0.717 0.791 -0.017 RESID 478 (E): 0.167 -0.162 0.441 -0.148 -0.211 -0.511 RESID 479 (A): -4.350 -0.308 -0.358 0.183 1.037 0.377 RESID 480 (A): 0.254 -0.308 -0.129 0.496 0.476 0.067 RESID 481 (F): -3.104 0.853 1.763 1.496 0.374 -0.523 RESID 482 (N): -5.263 0.853 -2.074 1.740 0.595 0.625 RESID 483 (D): -2.557 0.151 0.092 -2.096 1.184 -0.327 RESID 484 (G): 2.535 ----- -0.930 0.069 ----- 1.307 RESID 485 (N): 1.465 0.035 -0.458 -2.713 0.281 -0.108 RESID 486 (N): -1.405 -0.736 0.197 1.578 -2.698 0.346 RESID 487 (N): -1.735 -0.031 0.213 0.504 -1.421 -0.473 RESID 488 (W): -1.355 -0.010 0.843 1.372 0.179 0.194 RESID 489 (D): 2.524 0.085 1.112 -1.077 -1.981 0.675 RESID 490 (S): -2.421 0.615 1.404 -0.940 0.893 0.957 RESID 491 (N): -2.527 0.507 1.710 -1.024 -2.085 1.899 RESID 492 (N): 1.463 -0.031 1.908 -1.258 -0.405 0.816 RESID 493 (T): -1.495 -0.532 0.388 2.049 1.032 -0.552 RESID 494 (K): 1.360 -0.385 2.600 1.916 -3.276 -0.983 RESID 495 (N): -7.186 -0.654 -1.095 1.200 -0.992 0.443 RESID 496 (Y): -2.780 0.240 -0.038 0.309 0.786 0.395 RESID 497 (S): 1.840 0.329 0.268 -0.201 -1.246 0.111 RESID 498 (F): 0.007 -0.113 0.337 0.384 0.062 -0.275 RESID 499 (S): -0.993 0.016 -1.437 0.192 0.488 0.164 RESID 500 (T): -1.952 -0.120 -0.946 0.602 0.632 -0.372 RESID 501 (G): -2.155 ----- 2.107 -0.945 ----- -0.112 RESID 502 (T): 1.609 0.429 1.350 1.737 -1.339 0.626 RESID 503 (S): 2.350 0.223 -1.218 2.029 1.010 0.009 RESID 504 (T): 0.164 -0.022 0.110 0.632 -0.875 0.672 RESID 505 (Y): 0.370 -0.458 -0.634 1.718 -0.156 0.115 RESID 506 (T): 1.546 -0.439 -0.244 0.310 -1.225 -1.035 RESID 507 (P): ----- -0.457 0.113 0.277 0.019 ----- RESID 508 (G): -1.593 ----- 0.214 -0.355 ----- -0.241 RESID 509 (N): -0.703 0.057 1.190 -0.459 0.664 0.539 RESID 510 (S): -1.762 -0.014 -1.182 -1.911 -0.025 0.032 RESID 511 (G): -2.761 ----- -0.008 -0.767 ----- 0.121 RESID 512 (N): 1.416 -0.129 0.824 0.337 -1.469 0.289 RESID 513 (A): 0.871 -0.036 1.487 0.706 0.368 -0.059 RESID 514 (G): -2.863 ----- -1.651 -0.790 ----- 0.042 RESID 515 (T): -6.523 -0.190 -0.979 -0.199 1.624 -0.738 RESID 516 (I): 2.646 -0.439 -0.223 0.992 -0.991 0.228 RESID 517 (T): 2.907 -0.116 -0.224 -0.337 0.007 0.232 RESID 518 (S): 0.589 -0.158 1.451 1.829 1.505 0.060 RESID 519 (G): 2.997 ----- -1.271 -0.480 ----- 0.891 RESID 520 (A): -5.096 -1.136 ----- -1.340 -0.918 -0.389 RESID 521 (P): ----- -0.327 -0.843 -0.069 -0.376 ----- RESID 522 (A): -3.116 -0.334 -0.614 0.258 1.494 -0.406 DATA CS_STAT_INFO N RMS: 2.852 ppm Count: 95 Average Difference: 0.026 +/- 2.867 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 114 Average Difference: 0.019 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.249 ppm Count: 100 Average Difference: -0.107 +/- 1.251 ppm DATA CS_STAT_INFO CA RMS: 1.329 ppm Count: 102 Average Difference: -0.016 +/- 1.336 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 88 Average Difference: -0.043 +/- 1.261 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 95 Average Difference: -0.127 +/- 0.554 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 174.205 -0.038 RESID 421 (G): CA 45.259 45.259 44.721 0.538 RESID 422 (T): N 113.380 113.380 110.265 3.115 RESID 422 (T): HA 4.348 4.348 4.490 -0.142 RESID 422 (T): C 174.773 174.773 174.468 0.305 RESID 422 (T): CA 61.357 61.357 61.039 0.318 RESID 422 (T): CB 69.791 69.791 70.953 -1.162 RESID 422 (T): H 8.099 8.099 7.856 0.243 RESID 423 (G): N 113.124 113.124 112.043 1.081 RESID 423 (G): C 173.909 173.909 174.125 -0.216 RESID 423 (G): CA 45.058 45.058 45.154 -0.096 RESID 423 (G): H 8.770 8.770 8.807 -0.037 RESID 424 (N): N 121.226 121.226 118.488 2.738 RESID 424 (N): HA 4.574 4.574 4.936 -0.362 RESID 424 (N): C 174.450 174.450 173.738 0.712 RESID 424 (N): CA 53.237 53.237 52.705 0.532 RESID 424 (N): CB 38.520 38.520 41.650 -3.130 RESID 424 (N): H 8.988 8.988 8.148 0.840 RESID 425 (K): N 119.587 119.587 120.598 -1.011 RESID 425 (K): HA 5.129 5.129 4.545 0.584 RESID 425 (K): C 176.281 176.281 174.581 1.700 RESID 425 (K): CA 54.394 54.394 55.291 -0.897 RESID 425 (K): CB 35.448 35.448 35.859 -0.411 RESID 425 (K): H 8.354 8.354 8.408 -0.054 RESID 426 (V): N 124.203 124.203 125.325 -1.122 RESID 426 (V): HA 4.462 4.462 5.006 -0.544 RESID 426 (V): C 174.564 174.564 174.772 -0.208 RESID 426 (V): CA 61.369 61.369 61.046 0.323 RESID 426 (V): CB 34.432 34.432 34.736 -0.304 RESID 426 (V): H 8.774 8.774 8.739 0.035 RESID 427 (T): N 125.363 125.363 123.477 1.886 RESID 427 (T): HA 5.326 5.326 5.374 -0.048 RESID 427 (T): C 173.108 173.108 173.792 -0.684 RESID 427 (T): CA 61.752 61.752 61.097 0.655 RESID 427 (T): CB 69.860 69.860 70.657 -0.797 RESID 427 (T): H 8.851 8.851 9.265 -0.414 RESID 428 (I): N 127.015 127.015 125.384 1.631 RESID 428 (I): HA 4.656 4.656 5.176 -0.520 RESID 428 (I): C 175.404 175.404 174.269 1.135 RESID 428 (I): CA 59.880 59.880 60.344 -0.464 RESID 428 (I): CB 43.191 43.191 41.861 1.330 RESID 428 (I): H 8.628 8.628 9.203 -0.575 RESID 429 (Y): HA 5.169 5.169 5.481 -0.312 RESID 429 (Y): C 174.161 174.161 174.952 -0.791 RESID 429 (Y): CA 57.251 57.251 55.862 1.389 RESID 429 (Y): CB 40.383 40.383 39.626 0.757 RESID 429 (Y): H 9.069 9.069 9.640 -0.571 RESID 430 (Y): N 125.905 125.905 126.324 -0.419 RESID 430 (Y): HA 4.990 4.990 5.777 -0.787 RESID 430 (Y): C 173.359 173.359 174.340 -0.981 RESID 430 (Y): CA 56.630 56.630 54.696 1.935 RESID 430 (Y): CB 42.942 42.942 42.097 0.845 RESID 430 (Y): H 9.500 9.500 8.910 0.590 RESID 431 (K): N 131.688 131.688 125.780 5.908 RESID 431 (K): HA 3.362 3.362 2.642 0.720 RESID 431 (K): C 172.929 172.929 174.654 -1.725 RESID 431 (K): CA 55.867 55.867 55.052 0.815 RESID 431 (K): CB 33.171 33.171 32.509 0.662 RESID 431 (K): H 8.410 8.410 7.872 0.538 RESID 432 (K): N 125.124 125.124 126.248 -1.124 RESID 432 (K): HA 3.872 3.872 3.867 0.005 RESID 432 (K): C 180.107 180.107 176.086 4.021 RESID 432 (K): CA 52.508 52.508 56.705 -4.197 RESID 432 (K): CB 31.654 31.654 32.217 -0.562 RESID 433 (G): N 112.761 112.761 112.458 0.303 RESID 433 (G): C 174.180 174.180 174.259 -0.079 RESID 433 (G): CA 46.342 46.342 45.593 0.749 RESID 433 (G): H 7.585 7.585 8.523 -0.938 RESID 434 (F): N 121.529 121.529 121.207 0.322 RESID 434 (F): HA 4.691 4.691 4.857 -0.166 RESID 434 (F): C 175.899 175.899 175.185 0.714 RESID 434 (F): CA 57.157 57.157 58.701 -1.544 RESID 434 (F): CB 38.472 38.472 40.392 -1.920 RESID 434 (F): H 8.454 8.454 8.316 0.138 RESID 435 (N): N 117.583 117.583 113.871 3.712 RESID 435 (N): HA 4.399 4.399 4.640 -0.241 RESID 435 (N): C 176.259 176.259 173.657 2.602 RESID 435 (N): CA 56.521 56.521 53.605 2.916 RESID 435 (N): CB 39.366 39.366 37.989 1.377 RESID 435 (N): H 8.513 8.513 8.453 0.060 RESID 436 (S): N 112.889 112.889 114.957 -2.068 RESID 436 (S): HA 4.798 4.798 4.803 -0.005 RESID 436 (S): C 171.151 171.151 171.323 -0.172 RESID 436 (S): CA 53.721 53.721 56.572 -2.851 RESID 436 (S): CB 63.834 63.834 64.114 -0.280 RESID 436 (S): H 8.315 8.315 8.019 0.296 RESID 437 (P): HA 4.562 4.562 4.472 0.090 RESID 437 (P): C 175.812 175.812 175.483 0.329 RESID 437 (P): CA 62.617 62.617 62.584 0.033 RESID 437 (P): CB 32.774 32.774 32.578 0.196 RESID 438 (Y): N 122.060 122.060 117.070 4.990 RESID 438 (Y): HA 4.830 4.830 4.875 -0.045 RESID 438 (Y): C 174.732 174.732 174.897 -0.165 RESID 438 (Y): CA 56.729 56.729 57.034 -0.305 RESID 438 (Y): CB 40.758 40.758 41.128 -0.370 RESID 438 (Y): H 9.072 9.072 8.330 0.742 RESID 439 (I): N 118.018 118.018 120.097 -2.079 RESID 439 (I): HA 4.988 4.988 5.123 -0.135 RESID 439 (I): C 171.341 171.341 174.692 -3.351 RESID 439 (I): CA 58.573 58.573 59.493 -0.920 RESID 439 (I): CB 41.658 41.658 41.399 0.259 RESID 439 (I): H 9.164 9.164 9.149 0.015 RESID 440 (H): N 133.346 133.346 130.122 3.224 RESID 440 (H): HA 5.375 5.375 4.881 0.494 RESID 440 (H): C 174.947 174.947 173.790 1.157 RESID 440 (H): CA 53.801 53.801 54.074 -0.273 RESID 440 (H): CB 35.001 35.001 31.474 3.527 RESID 440 (H): H 8.843 8.843 8.676 0.167 RESID 441 (Y): N 121.863 121.863 123.919 -2.056 RESID 441 (Y): HA 6.057 6.057 5.541 0.516 RESID 441 (Y): C 173.567 173.567 173.524 0.043 RESID 441 (Y): CA 56.693 56.693 54.807 1.886 RESID 441 (Y): CB 42.796 42.796 41.313 1.483 RESID 441 (Y): H 8.231 8.231 7.833 0.398 RESID 442 (R): N 116.788 116.788 122.995 -6.207 RESID 442 (R): HA 4.631 4.631 4.761 -0.130 RESID 442 (R): CA 52.360 52.360 51.742 0.618 RESID 442 (R): CB 32.314 32.314 32.975 -0.661 RESID 442 (R): H 8.456 8.456 8.831 -0.375 RESID 443 (P): HA 4.507 4.507 4.508 -0.001 RESID 443 (P): C 176.258 176.258 175.908 0.350 RESID 443 (P): CA 62.244 62.244 61.958 0.286 RESID 443 (P): CB 32.197 32.197 32.249 -0.052 RESID 444 (A): N 125.666 125.666 125.879 -0.213 RESID 444 (A): HA 3.958 3.958 4.051 -0.093 RESID 444 (A): C 179.221 179.221 177.681 1.540 RESID 444 (A): CA 54.180 54.180 53.167 1.013 RESID 444 (A): CB 18.420 18.420 18.102 0.318 RESID 444 (A): H 8.230 8.230 8.197 0.033 RESID 445 (G): N 112.217 112.217 110.056 2.161 RESID 445 (G): C 174.734 174.734 174.401 0.333 RESID 445 (G): CA 45.662 45.662 44.639 1.023 RESID 445 (G): H 8.591 8.591 7.939 0.652 RESID 446 (G): N 109.489 109.489 108.410 1.079 RESID 446 (G): C 173.379 173.379 173.094 0.285 RESID 446 (G): CA 44.117 44.117 43.840 0.277 RESID 446 (G): H 8.380 8.380 8.508 -0.128 RESID 447 (S): N 117.275 117.275 114.255 3.020 RESID 447 (S): HA 4.637 4.637 4.713 -0.075 RESID 447 (S): C 173.759 173.759 173.664 0.095 RESID 447 (S): CA 57.410 57.410 57.688 -0.278 RESID 447 (S): CB 65.022 65.022 65.664 -0.642 RESID 447 (S): H 8.585 8.585 8.242 0.343 RESID 448 (W): N 123.426 123.426 120.730 2.696 RESID 448 (W): HA 4.393 4.393 4.572 -0.179 RESID 448 (W): C 178.997 178.997 177.447 1.550 RESID 448 (W): CA 58.166 58.166 57.521 0.645 RESID 448 (W): CB 30.606 30.606 30.397 0.209 RESID 448 (W): H 8.346 8.346 8.596 -0.250 RESID 449 (T): N 111.168 111.168 116.191 -5.023 RESID 449 (T): HA 3.978 3.978 4.251 -0.273 RESID 449 (T): C 174.707 174.707 174.172 0.535 RESID 449 (T): CA 61.317 61.317 62.064 -0.747 RESID 449 (T): CB 70.526 70.526 69.051 1.475 RESID 449 (T): H 7.888 7.888 8.377 -0.489 RESID 450 (A): N 122.982 122.982 123.596 -0.614 RESID 450 (A): HA 4.399 4.399 4.305 0.094 RESID 450 (A): C 178.443 178.443 176.288 2.155 RESID 450 (A): CA 51.884 51.884 51.137 0.747 RESID 450 (A): CB 18.061 18.061 18.624 -0.563 RESID 450 (A): H 8.383 8.383 8.325 0.058 RESID 451 (A): N 129.780 129.780 127.101 2.679 RESID 451 (A): HA 3.858 3.858 4.049 -0.191 RESID 451 (A): C 175.997 175.997 175.635 0.362 RESID 451 (A): CA 51.811 51.811 50.443 1.368 RESID 451 (A): CB 16.246 16.246 18.543 -2.297 RESID 451 (A): H 8.778 8.778 8.178 0.600 RESID 452 (P): HA 3.844 3.844 4.142 -0.298 RESID 452 (P): C 173.297 173.297 176.826 -3.529 RESID 452 (P): CA 63.732 63.732 62.194 1.538 RESID 452 (P): CB 33.646 33.646 31.988 1.657 RESID 453 (G): N 112.150 112.150 112.979 -0.829 RESID 453 (G): C 174.011 174.011 173.636 0.375 RESID 453 (G): CA 43.995 43.995 46.067 -2.072 RESID 453 (G): H 8.685 8.685 7.571 1.114 RESID 454 (V): N 123.276 123.276 120.204 3.072 RESID 454 (V): HA 4.346 4.346 4.359 -0.013 RESID 454 (V): C 174.782 174.782 175.226 -0.444 RESID 454 (V): CA 60.959 60.959 60.633 0.326 RESID 454 (V): CB 34.857 34.857 36.147 -1.290 RESID 454 (V): H 9.287 9.287 8.310 0.977 RESID 455 (K): N 128.135 128.135 128.546 -0.411 RESID 455 (K): HA 3.061 3.061 4.189 -1.128 RESID 455 (K): C 176.438 176.438 176.254 0.184 RESID 455 (K): CA 57.223 57.223 57.075 0.147 RESID 455 (K): CB 32.619 32.619 32.211 0.408 RESID 455 (K): H 8.443 8.443 8.587 -0.144 RESID 456 (M): N 124.850 124.850 127.498 -2.648 RESID 456 (M): HA 4.207 4.207 4.226 -0.019 RESID 456 (M): C 175.590 175.590 176.123 -0.533 RESID 456 (M): CA 56.409 56.409 57.233 -0.824 RESID 456 (M): CB 34.978 34.978 32.484 2.494 RESID 456 (M): H 8.121 8.121 8.491 -0.370 RESID 457 (Q): N 121.555 121.555 122.568 -1.013 RESID 457 (Q): HA 4.393 4.393 4.111 0.282 RESID 457 (Q): C 175.737 175.737 175.365 0.372 RESID 457 (Q): CA 54.783 54.783 55.962 -1.179 RESID 457 (Q): CB 30.307 30.307 28.871 1.436 RESID 457 (Q): H 8.441 8.441 8.630 -0.189 RESID 458 (D): N 121.629 121.629 118.188 3.441 RESID 458 (D): HA 4.731 4.731 4.915 -0.184 RESID 458 (D): C 176.733 176.733 175.265 1.468 RESID 458 (D): CA 56.257 56.257 53.721 2.536 RESID 458 (D): CB 40.358 40.358 41.333 -0.975 RESID 458 (D): H 8.720 8.720 8.494 0.226 RESID 459 (A): N 122.646 122.646 125.708 -3.062 RESID 459 (A): HA 4.292 4.292 4.713 -0.421 RESID 459 (A): C 175.201 175.201 178.120 -2.919 RESID 459 (A): CA 50.556 50.556 50.190 0.366 RESID 459 (A): CB 21.948 21.948 19.913 2.035 RESID 459 (A): H 8.423 8.423 8.744 -0.321 RESID 460 (E): N 120.190 120.190 127.223 -7.033 RESID 460 (E): HA 4.307 4.307 3.972 0.335 RESID 460 (E): C 174.722 174.722 178.215 -3.493 RESID 460 (E): CA 57.519 57.519 58.330 -0.811 RESID 460 (E): CB 27.336 27.336 29.233 -1.897 RESID 460 (E): H 10.341 10.341 9.003 1.338 RESID 461 (I): N 119.473 119.473 118.750 0.723 RESID 461 (I): HA 4.311 4.311 3.672 0.639 RESID 461 (I): C 174.959 174.959 176.399 -1.440 RESID 461 (I): CA 58.966 58.966 63.747 -4.781 RESID 461 (I): CB 39.745 39.745 38.142 1.603 RESID 461 (I): H 6.466 6.466 7.770 -1.304 RESID 462 (S): N 121.292 121.292 111.439 9.853 RESID 462 (S): HA 4.297 4.297 4.504 -0.207 RESID 462 (S): C 175.624 175.624 173.803 1.821 RESID 462 (S): CA 60.112 60.112 58.343 1.769 RESID 462 (S): CB 63.116 63.116 63.287 -0.171 RESID 462 (S): H 8.584 8.584 7.661 0.923 RESID 463 (G): N 111.896 111.896 107.686 4.210 RESID 463 (G): C 173.823 173.823 173.106 0.717 RESID 463 (G): CA 44.879 44.879 45.581 -0.702 RESID 463 (G): H 8.623 8.623 8.177 0.446 RESID 464 (Y): N 116.379 116.379 120.433 -4.054 RESID 464 (Y): HA 5.698 5.698 4.690 1.008 RESID 464 (Y): C 175.693 175.693 173.803 1.890 RESID 464 (Y): CA 56.612 56.612 57.008 -0.396 RESID 464 (Y): CB 41.924 41.924 42.483 -0.559 RESID 464 (Y): H 7.803 7.803 8.168 -0.365 RESID 465 (A): N 126.206 126.206 120.560 5.646 RESID 465 (A): HA 5.337 5.337 5.430 -0.093 RESID 465 (A): C 176.129 176.129 175.711 0.418 RESID 465 (A): CA 50.456 50.456 49.927 0.529 RESID 465 (A): CB 24.346 24.346 22.225 2.121 RESID 465 (A): H 9.910 9.910 9.176 0.734 RESID 466 (K): N 120.226 120.226 121.891 -1.665 RESID 466 (K): HA 5.672 5.672 4.790 0.882 RESID 466 (K): C 173.880 173.880 174.417 -0.537 RESID 466 (K): CA 55.406 55.406 54.921 0.485 RESID 466 (K): CB 37.160 37.160 36.603 0.557 RESID 466 (K): H 9.373 9.373 8.265 1.108 RESID 467 (I): N 120.505 120.505 122.374 -1.869 RESID 467 (I): HA 4.403 4.403 4.357 0.046 RESID 467 (I): C 171.247 171.247 173.065 -1.818 RESID 467 (I): CA 60.382 60.382 61.182 -0.800 RESID 467 (I): CB 42.534 42.534 42.426 0.108 RESID 467 (I): H 8.085 8.085 8.312 -0.227 RESID 468 (T): N 122.247 122.247 124.868 -2.621 RESID 468 (T): HA 5.301 5.301 5.121 0.180 RESID 468 (T): C 173.694 173.694 173.445 0.249 RESID 468 (T): CA 61.871 61.871 61.399 0.472 RESID 468 (T): CB 70.649 70.649 70.216 0.433 RESID 468 (T): H 7.954 7.954 8.192 -0.238 RESID 469 (V): N 126.076 126.076 125.951 0.125 RESID 469 (V): HA 4.111 4.111 3.911 0.200 RESID 469 (V): C 173.826 173.826 174.119 -0.293 RESID 469 (V): CA 60.199 60.199 60.545 -0.346 RESID 469 (V): CB 35.049 35.049 34.941 0.107 RESID 469 (V): H 9.242 9.242 8.997 0.245 RESID 470 (D): N 126.346 126.346 125.817 0.529 RESID 470 (D): HA 4.913 4.913 4.767 0.146 RESID 470 (D): C 177.013 177.013 176.304 0.709 RESID 470 (D): CA 53.014 53.014 53.853 -0.839 RESID 470 (D): CB 41.919 41.919 42.230 -0.311 RESID 470 (D): H 8.476 8.476 8.511 -0.035 RESID 471 (I): N 118.935 118.935 116.748 2.187 RESID 471 (I): HA 4.538 4.538 4.567 -0.029 RESID 471 (I): C 176.991 176.991 176.819 0.172 RESID 471 (I): CA 59.992 59.992 60.753 -0.761 RESID 471 (I): CB 38.002 38.002 40.040 -2.038 RESID 471 (I): H 8.728 8.728 8.468 0.260 RESID 472 (G): N 114.498 114.498 110.817 3.681 RESID 472 (G): C 174.971 174.971 175.713 -0.742 RESID 472 (G): CA 47.668 47.668 47.247 0.421 RESID 472 (G): H 9.078 9.078 8.278 0.800 RESID 473 (S): N 120.546 120.546 121.134 -0.588 RESID 473 (S): HA 4.426 4.426 4.527 -0.101 RESID 473 (S): C 174.975 174.975 174.134 0.841 RESID 473 (S): CA 58.417 58.417 57.801 0.616 RESID 473 (S): CB 63.632 63.632 64.283 -0.651 RESID 473 (S): H 8.808 8.808 8.143 0.665 RESID 474 (A): N 125.402 125.402 125.218 0.184 RESID 474 (A): HA 4.366 4.366 4.221 0.145 RESID 474 (A): C 176.116 176.116 177.669 -1.553 RESID 474 (A): CA 52.372 52.372 53.112 -0.740 RESID 474 (A): CB 20.315 20.315 19.273 1.042 RESID 474 (A): H 7.738 7.738 7.752 -0.014 RESID 475 (S): N 110.149 110.149 117.825 -7.676 RESID 475 (S): HA 4.539 4.539 4.255 0.284 RESID 475 (S): C 173.662 173.662 174.069 -0.407 RESID 475 (S): CA 58.121 58.121 60.258 -2.137 RESID 475 (S): CB 65.000 65.000 63.602 1.398 RESID 475 (S): H 8.756 8.756 8.720 0.036 RESID 476 (Q): N 117.023 117.023 116.500 0.523 RESID 476 (Q): HA 5.058 5.058 4.898 0.160 RESID 476 (Q): C 173.042 173.042 173.373 -0.331 RESID 476 (Q): CA 54.224 54.224 55.160 -0.936 RESID 476 (Q): CB 33.609 33.609 33.664 -0.055 RESID 476 (Q): H 7.139 7.139 7.449 -0.310 RESID 477 (L): N 121.156 121.156 120.863 0.293 RESID 477 (L): HA 4.746 4.746 5.036 -0.290 RESID 477 (L): C 173.922 173.922 174.273 -0.351 RESID 477 (L): CA 53.508 53.508 54.253 -0.745 RESID 477 (L): CB 47.280 47.280 46.663 0.618 RESID 477 (L): H 9.149 9.149 9.310 -0.161 RESID 478 (E): N 126.375 126.375 123.257 3.118 RESID 478 (E): HA 5.356 5.356 5.366 -0.010 RESID 478 (E): C 175.481 175.481 175.461 0.020 RESID 478 (E): CA 54.597 54.597 55.406 -0.809 RESID 478 (E): CB 32.759 32.759 32.556 0.203 RESID 478 (E): H 8.558 8.558 9.144 -0.586 RESID 479 (A): N 124.321 124.321 125.114 -0.793 RESID 479 (A): HA 5.792 5.792 5.648 0.144 RESID 479 (A): C 174.955 174.955 175.359 -0.404 RESID 479 (A): CA 51.141 51.141 50.565 0.576 RESID 479 (A): CB 25.094 25.094 23.217 1.877 RESID 479 (A): H 9.614 9.614 8.915 0.699 RESID 480 (A): N 120.954 120.954 121.673 -0.719 RESID 480 (A): HA 4.794 4.794 4.898 -0.104 RESID 480 (A): C 174.782 174.782 175.081 -0.299 RESID 480 (A): CA 51.257 51.257 51.222 0.035 RESID 480 (A): CB 23.214 23.214 22.672 0.542 RESID 480 (A): H 9.346 9.346 8.545 0.801 RESID 481 (F): N 117.021 117.021 121.249 -4.228 RESID 481 (F): HA 5.884 5.884 5.283 0.601 RESID 481 (F): C 175.044 175.044 173.373 1.671 RESID 481 (F): CA 56.588 56.588 55.269 1.319 RESID 481 (F): CB 43.263 43.263 43.193 0.070 RESID 481 (F): H 8.351 8.351 8.650 -0.299 RESID 482 (N): N 116.362 116.362 120.472 -4.110 RESID 482 (N): HA 5.108 5.108 4.831 0.277 RESID 482 (N): C 172.088 172.088 173.155 -1.067 RESID 482 (N): CA 53.710 53.710 52.267 1.443 RESID 482 (N): CB 41.348 41.348 42.142 -0.794 RESID 482 (N): H 9.077 9.077 8.505 0.572 RESID 483 (D): N 118.002 118.002 118.932 -0.930 RESID 483 (D): HA 4.184 4.184 4.456 -0.272 RESID 483 (D): C 177.271 177.271 174.783 2.488 RESID 483 (D): CA 52.301 52.301 52.019 0.282 RESID 483 (D): CB 40.887 40.887 40.339 0.548 RESID 483 (D): H 7.482 7.482 8.058 -0.576 RESID 484 (G): N 110.602 110.602 109.151 1.451 RESID 484 (G): C 173.156 173.156 172.743 0.413 RESID 484 (G): CA 45.615 45.615 45.267 0.348 RESID 484 (G): H 8.696 8.696 8.309 0.387 RESID 485 (N): N 120.867 120.867 117.317 3.550 RESID 485 (N): HA 4.704 4.704 4.109 0.595 RESID 485 (N): C 174.442 174.442 174.398 0.044 RESID 485 (N): CA 52.311 52.311 53.341 -1.030 RESID 485 (N): CB 39.491 39.491 37.739 1.752 RESID 485 (N): H 8.371 8.371 8.091 0.280 RESID 486 (N): N 113.518 113.518 118.692 -5.174 RESID 486 (N): HA 4.178 4.178 4.772 -0.594 RESID 486 (N): C 173.845 173.845 174.414 -0.569 RESID 486 (N): CA 54.486 54.486 54.481 0.005 RESID 486 (N): CB 38.267 38.267 38.636 -0.369 RESID 486 (N): H 8.700 8.700 8.401 0.299 RESID 487 (N): N 118.464 118.464 119.052 -0.588 RESID 487 (N): HA 5.058 5.058 4.730 0.328 RESID 487 (N): C 173.449 173.449 173.941 -0.492 RESID 487 (N): CA 53.268 53.268 52.338 0.930 RESID 487 (N): CB 38.813 38.813 37.308 1.505 RESID 487 (N): H 7.975 7.975 8.042 -0.067 RESID 488 (W): N 120.817 120.817 123.061 -2.244 RESID 488 (W): HA 4.822 4.822 4.904 -0.082 RESID 488 (W): C 176.268 176.268 176.190 0.078 RESID 488 (W): CA 57.178 57.178 56.308 0.870 RESID 488 (W): CB 32.331 32.331 31.881 0.450 RESID 488 (W): H 8.771 8.771 8.007 0.764 RESID 489 (D): N 122.179 122.179 119.279 2.900 RESID 489 (D): HA 5.196 5.196 5.059 0.137 RESID 489 (D): C 175.441 175.441 174.478 0.963 RESID 489 (D): CA 53.345 53.345 54.463 -1.118 RESID 489 (D): CB 41.968 41.968 43.555 -1.587 RESID 489 (D): H 9.795 9.795 8.670 1.125 RESID 490 (S): N 117.314 117.314 116.714 0.600 RESID 490 (S): HA 5.084 5.084 4.515 0.569 RESID 490 (S): C 175.277 175.277 174.136 1.141 RESID 490 (S): CA 56.099 56.099 56.707 -0.608 RESID 490 (S): CB 66.550 66.550 65.540 1.010 RESID 490 (S): H 9.238 9.238 8.122 1.116 RESID 491 (N): N 122.911 122.911 123.664 -0.753 RESID 491 (N): HA 4.367 4.367 3.778 0.589 RESID 491 (N): C 176.857 176.857 175.090 1.767 RESID 491 (N): CA 53.192 53.192 54.240 -1.048 RESID 491 (N): CB 35.574 35.574 38.082 -2.508 RESID 491 (N): H 8.536 8.536 7.461 1.075 RESID 492 (N): N 116.146 116.146 114.344 1.802 RESID 492 (N): HA 4.385 4.385 4.466 -0.081 RESID 492 (N): C 176.335 176.335 174.471 1.864 RESID 492 (N): CA 54.488 54.488 55.284 -0.796 RESID 492 (N): CB 37.331 37.331 38.155 -0.824 RESID 492 (N): H 9.086 9.086 8.701 0.385 RESID 493 (T): N 110.420 110.420 110.969 -0.549 RESID 493 (T): HA 3.779 3.779 4.295 -0.516 RESID 493 (T): C 173.194 173.194 172.899 0.295 RESID 493 (T): CA 65.027 65.027 63.064 1.963 RESID 493 (T): CB 69.730 69.730 68.417 1.313 RESID 493 (T): H 7.782 7.782 8.220 -0.438 RESID 494 (K): N 121.968 121.968 120.339 1.629 RESID 494 (K): HA 4.067 4.067 4.395 -0.328 RESID 494 (K): C 177.470 177.470 174.172 3.298 RESID 494 (K): CA 58.009 58.009 56.556 1.453 RESID 494 (K): CB 32.586 32.586 35.964 -3.378 RESID 494 (K): H 7.652 7.652 8.760 -1.108 RESID 495 (N): N 108.525 108.525 114.920 -6.395 RESID 495 (N): HA 3.930 3.930 4.645 -0.715 RESID 495 (N): C 172.085 172.085 173.526 -1.441 RESID 495 (N): CA 54.413 54.413 53.183 1.230 RESID 495 (N): CB 39.048 39.048 38.598 0.450 RESID 495 (N): H 8.197 8.197 7.824 0.373 RESID 496 (Y): N 118.076 118.076 121.644 -3.568 RESID 496 (Y): HA 4.793 4.793 4.757 0.036 RESID 496 (Y): C 175.074 175.074 175.918 -0.844 RESID 496 (Y): CA 57.671 57.671 57.620 0.051 RESID 496 (Y): CB 41.785 41.785 40.727 1.058 RESID 496 (Y): H 9.133 9.133 8.866 0.267 RESID 497 (S): N 116.400 116.400 115.132 1.268 RESID 497 (S): HA 5.345 5.345 5.011 0.334 RESID 497 (S): C 173.130 173.130 173.029 0.101 RESID 497 (S): CA 57.191 57.191 56.812 0.380 RESID 497 (S): CB 64.293 64.293 64.547 -0.255 RESID 497 (S): H 8.204 8.204 8.231 -0.027 RESID 498 (F): N 123.023 123.023 124.665 -1.642 RESID 498 (F): HA 4.810 4.810 4.853 -0.043 RESID 498 (F): C 175.275 175.275 174.084 1.191 RESID 498 (F): CA 57.007 57.007 56.518 0.489 RESID 498 (F): CB 42.989 42.989 43.460 -0.471 RESID 498 (F): H 9.054 9.054 9.520 -0.466 RESID 499 (S): N 117.002 117.002 116.574 0.428 RESID 499 (S): HA 4.997 4.997 4.931 0.066 RESID 499 (S): C 173.356 173.356 175.007 -1.651 RESID 499 (S): CA 57.357 57.357 57.010 0.347 RESID 499 (S): CB 65.301 65.301 65.519 -0.218 RESID 499 (S): H 8.804 8.804 8.836 -0.032 RESID 500 (T): N 112.529 112.529 115.086 -2.557 RESID 500 (T): HA 3.820 3.820 4.051 -0.231 RESID 500 (T): C 174.378 174.378 175.445 -1.067 RESID 500 (T): CA 64.220 64.220 63.466 0.754 RESID 500 (T): CB 69.475 69.475 69.060 0.415 RESID 500 (T): H 7.559 7.559 8.153 -0.594 RESID 501 (G): N 112.234 112.234 113.768 -1.534 RESID 501 (G): C 174.342 174.342 172.472 1.870 RESID 501 (G): CA 43.795 43.795 44.677 -0.882 RESID 501 (G): H 8.409 8.409 8.465 -0.056 RESID 502 (T): N 120.411 120.411 118.524 1.887 RESID 502 (T): HA 5.487 5.487 5.481 0.006 RESID 502 (T): C 174.798 174.798 173.565 1.233 RESID 502 (T): CA 62.497 62.497 61.093 1.404 RESID 502 (T): CB 69.978 69.978 71.675 -1.697 RESID 502 (T): H 8.729 8.729 8.217 0.512 RESID 503 (S): N 123.023 123.023 120.962 2.061 RESID 503 (S): HA 5.409 5.409 5.316 0.093 RESID 503 (S): C 171.976 171.976 173.491 -1.515 RESID 503 (S): CA 58.675 58.675 57.131 1.544 RESID 503 (S): CB 67.607 67.607 66.589 1.018 RESID 503 (S): H 9.121 9.121 9.450 -0.329 RESID 504 (T): N 118.388 118.388 119.256 -0.868 RESID 504 (T): HA 5.241 5.241 5.345 -0.104 RESID 504 (T): C 172.930 172.930 173.085 -0.155 RESID 504 (T): CA 62.672 62.672 62.875 -0.203 RESID 504 (T): CB 70.641 70.641 71.378 -0.737 RESID 504 (T): H 9.445 9.445 8.726 0.719 RESID 505 (Y): N 129.195 129.195 129.144 0.051 RESID 505 (Y): HA 5.109 5.109 5.716 -0.607 RESID 505 (Y): C 173.063 173.063 173.722 -0.659 RESID 505 (Y): CA 57.280 57.280 55.676 1.604 RESID 505 (Y): CB 41.660 41.660 42.310 -0.650 RESID 505 (Y): H 9.858 9.858 9.781 0.077 RESID 506 (T): N 124.861 124.861 123.139 1.722 RESID 506 (T): HA 4.288 4.288 4.760 -0.472 RESID 506 (T): C 171.472 171.472 171.629 -0.157 RESID 506 (T): CA 58.917 58.917 58.625 0.292 RESID 506 (T): CB 70.055 70.055 71.463 -1.408 RESID 506 (T): H 7.906 7.906 8.878 -0.972 RESID 507 (P): HA 4.006 4.006 4.379 -0.373 RESID 507 (P): C 176.975 176.975 175.795 1.180 RESID 507 (P): CA 62.998 62.998 62.818 0.180 RESID 507 (P): CB 32.374 32.374 32.383 -0.009 RESID 508 (G): N 108.823 108.823 110.065 -1.242 RESID 508 (G): C 173.757 173.757 172.868 0.889 RESID 508 (G): CA 44.078 44.078 43.870 0.208 RESID 508 (G): H 8.294 8.294 8.368 -0.074 RESID 509 (N): N 117.850 117.850 116.220 1.630 RESID 509 (N): HA 4.723 4.723 4.649 0.074 RESID 509 (N): C 176.078 176.078 174.396 1.682 RESID 509 (N): CA 52.906 52.906 53.020 -0.114 RESID 509 (N): CB 39.922 39.922 39.763 0.159 RESID 509 (N): H 8.434 8.434 7.755 0.679 RESID 510 (S): N 114.973 114.973 116.418 -1.445 RESID 510 (S): HA 4.133 4.133 4.169 -0.036 RESID 510 (S): C 174.773 174.773 174.661 0.112 RESID 510 (S): CA 58.662 58.662 60.832 -2.170 RESID 510 (S): CB 62.209 62.209 62.491 -0.282 RESID 510 (S): H 8.819 8.819 8.909 -0.090 RESID 511 (G): N 108.552 108.552 109.647 -1.095 RESID 511 (G): C 174.613 174.613 174.367 0.246 RESID 511 (G): CA 45.263 45.263 45.240 0.023 RESID 511 (G): H 8.472 8.472 8.410 0.062 RESID 512 (N): N 119.035 119.035 120.251 -1.216 RESID 512 (N): HA 4.770 4.770 4.826 -0.056 RESID 512 (N): C 174.627 174.627 173.161 1.466 RESID 512 (N): CA 52.833 52.833 53.436 -0.603 RESID 512 (N): CB 39.771 39.771 40.084 -0.313 RESID 512 (N): H 7.985 7.985 7.976 0.009 RESID 513 (A): N 123.854 123.854 121.528 2.326 RESID 513 (A): HA 4.604 4.604 4.448 0.156 RESID 513 (A): C 178.511 178.511 175.842 2.669 RESID 513 (A): CA 52.699 52.699 52.498 0.201 RESID 513 (A): CB 20.408 20.408 20.312 0.096 RESID 513 (A): H 8.442 8.442 8.299 0.143 RESID 514 (G): N 108.880 108.880 111.355 -2.475 RESID 514 (G): C 173.104 173.104 174.366 -1.262 RESID 514 (G): CA 44.895 44.895 45.806 -0.911 RESID 514 (G): H 8.353 8.353 8.504 -0.151 RESID 515 (T): N 110.444 110.444 116.167 -5.723 RESID 515 (T): HA 4.504 4.504 4.611 -0.107 RESID 515 (T): C 173.214 173.214 174.160 -0.946 RESID 515 (T): CA 60.947 60.947 61.494 -0.547 RESID 515 (T): CB 72.111 72.111 70.546 1.565 RESID 515 (T): H 7.839 7.839 8.535 -0.696 RESID 516 (I): N 126.770 126.770 125.023 1.747 RESID 516 (I): HA 4.971 4.971 5.477 -0.506 RESID 516 (I): C 176.061 176.061 175.888 0.173 RESID 516 (I): CA 61.045 61.045 59.787 1.258 RESID 516 (I): CB 40.742 40.742 41.036 -0.294 RESID 516 (I): H 8.733 8.733 8.504 0.229 RESID 517 (T): N 121.307 121.307 119.757 1.550 RESID 517 (T): HA 4.693 4.693 4.744 -0.051 RESID 517 (T): C 173.622 173.622 173.880 -0.258 RESID 517 (T): CA 59.692 59.692 59.950 -0.258 RESID 517 (T): CB 71.290 71.290 70.591 0.699 RESID 517 (T): H 9.270 9.270 9.139 0.131 RESID 518 (S): N 118.544 118.544 118.737 -0.193 RESID 518 (S): HA 4.548 4.548 4.786 -0.238 RESID 518 (S): C 175.405 175.405 173.978 1.427 RESID 518 (S): CA 59.662 59.662 57.953 1.709 RESID 518 (S): CB 63.836 63.836 63.017 0.820 RESID 518 (S): H 8.667 8.667 8.742 -0.075 RESID 519 (G): N 113.982 113.982 111.698 2.284 RESID 519 (G): C 171.714 171.714 172.471 -0.757 RESID 519 (G): CA 44.073 44.073 44.695 -0.622 RESID 519 (G): H 8.443 8.443 7.693 0.750 RESID 520 (A): N 120.741 120.741 125.381 -4.640 RESID 520 (A): HA 3.607 3.607 3.948 -0.341 RESID 520 (A): CA 49.463 49.463 50.583 -1.120 RESID 520 (A): CB 18.131 18.131 18.611 -0.480 RESID 520 (A): H 7.908 7.908 8.110 -0.202 RESID 521 (P): HA 4.042 4.042 4.252 -0.210 RESID 521 (P): C 175.467 175.467 175.835 -0.368 RESID 521 (P): CA 62.698 62.698 62.634 0.064 RESID 521 (P): CB 31.864 31.864 32.224 -0.360 RESID 522 (A): N 122.930 122.930 125.066 -2.136 RESID 522 (A): HA 4.113 4.113 4.348 -0.235 RESID 522 (A): C 177.009 177.009 177.410 -0.401 RESID 522 (A): CA 51.956 51.956 51.506 0.450 RESID 522 (A): CB 19.689 19.689 18.862 0.827 RESID 522 (A): H 7.993 7.993 8.180 -0.187 N HA C CA CB H RESID 422 (T): 3.115 -0.142 0.305 0.318 -1.162 0.243 RESID 423 (G): 1.081 ----- -0.216 -0.096 ----- -0.037 RESID 424 (N): 2.738 -0.362 0.712 0.532 -3.130 0.840 RESID 425 (K): -1.011 0.584 1.700 -0.897 -0.411 -0.054 RESID 426 (V): -1.122 -0.544 -0.208 0.323 -0.304 0.035 RESID 427 (T): 1.886 -0.048 -0.684 0.655 -0.797 -0.414 RESID 428 (I): 1.631 -0.520 1.135 -0.464 1.330 -0.575 RESID 429 (Y): ----- -0.312 -0.791 1.389 0.757 -0.571 RESID 430 (Y): -0.419 -0.787 -0.981 1.935 0.845 0.590 RESID 431 (K): 5.908 0.720 -1.725 0.815 0.662 0.538 RESID 432 (K): -1.124 0.005 4.021 -4.197 -0.562 ----- RESID 433 (G): 0.303 ----- -0.079 0.749 ----- -0.938 RESID 434 (F): 0.322 -0.166 0.714 -1.544 -1.920 0.138 RESID 435 (N): 3.712 -0.241 2.602 2.916 1.377 0.060 RESID 436 (S): -2.068 -0.005 -0.172 -2.851 -0.280 0.296 RESID 437 (P): ----- 0.090 0.329 0.033 0.196 ----- RESID 438 (Y): 4.990 -0.045 -0.165 -0.305 -0.370 0.742 RESID 439 (I): -2.079 -0.135 -3.351 -0.920 0.259 0.015 RESID 440 (H): 3.224 0.494 1.157 -0.273 3.527 0.167 RESID 441 (Y): -2.056 0.516 0.043 1.886 1.483 0.398 RESID 442 (R): -6.207 -0.130 ----- 0.618 -0.661 -0.375 RESID 443 (P): ----- -0.001 0.350 0.286 -0.052 ----- RESID 444 (A): -0.213 -0.093 1.540 1.013 0.318 0.033 RESID 445 (G): 2.161 ----- 0.333 1.023 ----- 0.652 RESID 446 (G): 1.079 ----- 0.285 0.277 ----- -0.128 RESID 447 (S): 3.020 -0.075 0.095 -0.278 -0.642 0.343 RESID 448 (W): 2.696 -0.179 1.550 0.645 0.209 -0.250 RESID 449 (T): -5.023 -0.273 0.535 -0.747 1.475 -0.489 RESID 450 (A): -0.614 0.094 2.155 0.747 -0.563 0.058 RESID 451 (A): 2.679 -0.191 0.362 1.368 -2.297 0.600 RESID 452 (P): ----- -0.298 -3.529 1.538 1.657 ----- RESID 453 (G): -0.829 ----- 0.375 -2.072 ----- 1.114 RESID 454 (V): 3.072 -0.013 -0.444 0.326 -1.290 0.977 RESID 455 (K): -0.411 -1.128 0.184 0.147 0.408 -0.144 RESID 456 (M): -2.648 -0.019 -0.533 -0.824 2.494 -0.370 RESID 457 (Q): -1.013 0.282 0.372 -1.179 1.436 -0.189 RESID 458 (D): 3.441 -0.184 1.468 2.536 -0.975 0.226 RESID 459 (A): -3.062 -0.421 -2.919 0.366 2.035 -0.321 RESID 460 (E): -7.033 0.335 -3.493 -0.811 -1.897 1.338 RESID 461 (I): 0.723 0.639 -1.440 -4.781 1.603 -1.304 RESID 462 (S): 9.853 -0.207 1.821 1.769 -0.171 0.923 RESID 463 (G): 4.210 ----- 0.717 -0.702 ----- 0.446 RESID 464 (Y): -4.054 1.008 1.890 -0.396 -0.559 -0.365 RESID 465 (A): 5.646 -0.093 0.418 0.529 2.121 0.734 RESID 466 (K): -1.665 0.882 -0.537 0.485 0.557 1.108 RESID 467 (I): -1.869 0.046 -1.818 -0.800 0.108 -0.227 RESID 468 (T): -2.621 0.180 0.249 0.472 0.433 -0.238 RESID 469 (V): 0.125 0.200 -0.293 -0.346 0.107 0.245 RESID 470 (D): 0.529 0.146 0.709 -0.839 -0.311 -0.035 RESID 471 (I): 2.187 -0.029 0.172 -0.761 -2.038 0.260 RESID 472 (G): 3.681 ----- -0.742 0.421 ----- 0.800 RESID 473 (S): -0.588 -0.101 0.841 0.616 -0.651 0.665 RESID 474 (A): 0.184 0.145 -1.553 -0.740 1.042 -0.014 RESID 475 (S): -7.676 0.284 -0.407 -2.137 1.398 0.036 RESID 476 (Q): 0.523 0.160 -0.331 -0.936 -0.055 -0.310 RESID 477 (L): 0.293 -0.290 -0.351 -0.745 0.618 -0.161 RESID 478 (E): 3.118 -0.010 0.020 -0.809 0.203 -0.586 RESID 479 (A): -0.793 0.144 -0.404 0.576 1.877 0.699 RESID 480 (A): -0.719 -0.104 -0.299 0.035 0.542 0.801 RESID 481 (F): -4.228 0.601 1.671 1.319 0.070 -0.299 RESID 482 (N): -4.110 0.277 -1.067 1.443 -0.794 0.572 RESID 483 (D): -0.930 -0.272 2.488 0.282 0.548 -0.576 RESID 484 (G): 1.451 ----- 0.413 0.348 ----- 0.387 RESID 485 (N): 3.550 0.595 0.044 -1.030 1.752 0.280 RESID 486 (N): -5.174 -0.594 -0.569 0.005 -0.369 0.299 RESID 487 (N): -0.588 0.328 -0.492 0.930 1.505 -0.067 RESID 488 (W): -2.244 -0.082 0.078 0.870 0.450 0.764 RESID 489 (D): 2.900 0.137 0.963 -1.118 -1.587 1.125 RESID 490 (S): 0.600 0.569 1.141 -0.608 1.010 1.116 RESID 491 (N): -0.753 0.589 1.767 -1.048 -2.508 1.075 RESID 492 (N): 1.802 -0.081 1.864 -0.796 -0.824 0.385 RESID 493 (T): -0.549 -0.516 0.295 1.963 1.313 -0.438 RESID 494 (K): 1.629 -0.328 3.298 1.453 -3.378 -1.108 RESID 495 (N): -6.395 -0.715 -1.441 1.230 0.450 0.373 RESID 496 (Y): -3.568 0.036 -0.844 0.051 1.058 0.267 RESID 497 (S): 1.268 0.334 0.101 0.380 -0.255 -0.027 RESID 498 (F): -1.642 -0.043 1.191 0.489 -0.471 -0.466 RESID 499 (S): 0.428 0.066 -1.651 0.347 -0.218 -0.032 RESID 500 (T): -2.557 -0.231 -1.067 0.754 0.415 -0.594 RESID 501 (G): -1.534 ----- 1.870 -0.882 ----- -0.056 RESID 502 (T): 1.887 0.006 1.233 1.404 -1.697 0.512 RESID 503 (S): 2.061 0.093 -1.515 1.544 1.018 -0.329 RESID 504 (T): -0.868 -0.104 -0.155 -0.203 -0.737 0.719 RESID 505 (Y): 0.051 -0.607 -0.659 1.604 -0.650 0.077 RESID 506 (T): 1.722 -0.472 -0.157 0.292 -1.408 -0.972 RESID 507 (P): ----- -0.373 1.180 0.180 -0.009 ----- RESID 508 (G): -1.242 ----- 0.889 0.208 ----- -0.074 RESID 509 (N): 1.630 0.074 1.682 -0.114 0.159 0.679 RESID 510 (S): -1.445 -0.036 0.112 -2.170 -0.282 -0.090 RESID 511 (G): -1.095 ----- 0.246 0.023 ----- 0.062 RESID 512 (N): -1.216 -0.056 1.466 -0.603 -0.313 0.009 RESID 513 (A): 2.326 0.156 2.669 0.201 0.096 0.143 RESID 514 (G): -2.475 ----- -1.262 -0.911 ----- -0.151 RESID 515 (T): -5.723 -0.107 -0.946 -0.547 1.565 -0.696 RESID 516 (I): 1.747 -0.506 0.173 1.258 -0.294 0.229 RESID 517 (T): 1.550 -0.051 -0.258 -0.258 0.699 0.131 RESID 518 (S): -0.193 -0.238 1.427 1.709 0.820 -0.075 RESID 519 (G): 2.284 ----- -0.757 -0.622 ----- 0.750 RESID 520 (A): -4.640 -0.341 ----- -1.120 -0.480 -0.202 RESID 521 (P): ----- -0.210 -0.368 0.064 -0.360 ----- RESID 522 (A): -2.136 -0.235 -0.401 0.450 0.827 -0.187 DATA CS_STAT_INFO N RMS: 2.974 ppm Count: 95 Average Difference: 0.055 +/- 2.990 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 114 Average Difference: 0.014 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.330 ppm Count: 100 Average Difference: -0.163 +/- 1.327 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 102 Average Difference: -0.051 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 88 Average Difference: -0.081 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 95 Average Difference: -0.121 +/- 0.537 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 173.685 0.482 RESID 421 (G): CA 45.259 45.259 44.863 0.396 RESID 422 (T): N 113.380 113.380 115.089 -1.709 RESID 422 (T): HA 4.348 4.348 4.401 -0.053 RESID 422 (T): C 174.773 174.773 174.375 0.398 RESID 422 (T): CA 61.357 61.357 61.407 -0.050 RESID 422 (T): CB 69.791 69.791 69.700 0.091 RESID 422 (T): H 8.099 8.099 8.125 -0.026 RESID 423 (G): N 113.124 113.124 110.438 2.686 RESID 423 (G): C 173.909 173.909 172.905 1.004 RESID 423 (G): CA 45.058 45.058 44.998 0.060 RESID 423 (G): H 8.770 8.770 8.242 0.528 RESID 424 (N): N 121.226 121.226 120.661 0.565 RESID 424 (N): HA 4.574 4.574 4.687 -0.113 RESID 424 (N): C 174.450 174.450 174.127 0.323 RESID 424 (N): CA 53.237 53.237 53.430 -0.193 RESID 424 (N): CB 38.520 38.520 40.422 -1.902 RESID 424 (N): H 8.988 8.988 8.269 0.719 RESID 425 (K): N 119.587 119.587 121.344 -1.757 RESID 425 (K): HA 5.129 5.129 4.517 0.612 RESID 425 (K): C 176.281 176.281 174.645 1.636 RESID 425 (K): CA 54.394 54.394 55.391 -0.997 RESID 425 (K): CB 35.448 35.448 35.751 -0.303 RESID 425 (K): H 8.354 8.354 8.326 0.028 RESID 426 (V): N 124.203 124.203 125.592 -1.389 RESID 426 (V): HA 4.462 4.462 5.006 -0.544 RESID 426 (V): C 174.564 174.564 174.896 -0.332 RESID 426 (V): CA 61.369 61.369 60.463 0.906 RESID 426 (V): CB 34.432 34.432 34.280 0.152 RESID 426 (V): H 8.774 8.774 8.901 -0.127 RESID 427 (T): N 125.363 125.363 124.084 1.279 RESID 427 (T): HA 5.326 5.326 5.164 0.162 RESID 427 (T): C 173.108 173.108 172.981 0.127 RESID 427 (T): CA 61.752 61.752 61.498 0.254 RESID 427 (T): CB 69.860 69.860 70.583 -0.723 RESID 427 (T): H 8.851 8.851 9.093 -0.242 RESID 428 (I): N 127.015 127.015 126.346 0.669 RESID 428 (I): HA 4.656 4.656 4.833 -0.177 RESID 428 (I): C 175.404 175.404 174.226 1.178 RESID 428 (I): CA 59.880 59.880 60.179 -0.299 RESID 428 (I): CB 43.191 43.191 41.700 1.491 RESID 428 (I): H 8.628 8.628 9.129 -0.501 RESID 429 (Y): HA 5.169 5.169 5.447 -0.278 RESID 429 (Y): C 174.161 174.161 174.896 -0.735 RESID 429 (Y): CA 57.251 57.251 54.293 2.958 RESID 429 (Y): CB 40.383 40.383 39.266 1.117 RESID 429 (Y): H 9.069 9.069 9.133 -0.064 RESID 430 (Y): N 125.905 125.905 126.114 -0.209 RESID 430 (Y): HA 4.990 4.990 5.654 -0.664 RESID 430 (Y): C 173.359 173.359 174.161 -0.802 RESID 430 (Y): CA 56.630 56.630 54.712 1.918 RESID 430 (Y): CB 42.942 42.942 42.138 0.804 RESID 430 (Y): H 9.500 9.500 9.037 0.463 RESID 431 (K): N 131.688 131.688 126.050 5.638 RESID 431 (K): HA 3.362 3.362 2.349 1.013 RESID 431 (K): C 172.929 172.929 174.560 -1.631 RESID 431 (K): CA 55.867 55.867 55.286 0.581 RESID 431 (K): CB 33.171 33.171 32.428 0.743 RESID 431 (K): H 8.410 8.410 7.864 0.546 RESID 432 (K): N 125.124 125.124 126.070 -0.946 RESID 432 (K): HA 3.872 3.872 3.867 0.005 RESID 432 (K): C 180.107 180.107 176.156 3.951 RESID 432 (K): CA 52.508 52.508 56.645 -4.137 RESID 432 (K): CB 31.654 31.654 32.266 -0.612 RESID 433 (G): N 112.761 112.761 112.424 0.337 RESID 433 (G): C 174.180 174.180 174.198 -0.018 RESID 433 (G): CA 46.342 46.342 45.154 1.188 RESID 433 (G): H 7.585 7.585 8.512 -0.927 RESID 434 (F): N 121.529 121.529 118.749 2.780 RESID 434 (F): HA 4.691 4.691 4.650 0.041 RESID 434 (F): C 175.899 175.899 174.884 1.015 RESID 434 (F): CA 57.157 57.157 59.212 -2.054 RESID 434 (F): CB 38.472 38.472 40.499 -2.027 RESID 434 (F): H 8.454 8.454 8.173 0.281 RESID 435 (N): N 117.583 117.583 114.893 2.690 RESID 435 (N): HA 4.399 4.399 4.621 -0.222 RESID 435 (N): C 176.259 176.259 174.725 1.534 RESID 435 (N): CA 56.521 56.521 54.181 2.340 RESID 435 (N): CB 39.366 39.366 37.947 1.419 RESID 435 (N): H 8.513 8.513 8.629 -0.116 RESID 436 (S): N 112.889 112.889 117.739 -4.850 RESID 436 (S): HA 4.798 4.798 5.033 -0.235 RESID 436 (S): C 171.151 171.151 172.010 -0.859 RESID 436 (S): CA 53.721 53.721 55.808 -2.087 RESID 436 (S): CB 63.834 63.834 64.096 -0.262 RESID 436 (S): H 8.315 8.315 8.494 -0.179 RESID 437 (P): HA 4.562 4.562 4.680 -0.118 RESID 437 (P): C 175.812 175.812 175.684 0.128 RESID 437 (P): CA 62.617 62.617 62.243 0.374 RESID 437 (P): CB 32.774 32.774 32.602 0.172 RESID 438 (Y): N 122.060 122.060 119.563 2.497 RESID 438 (Y): HA 4.830 4.830 4.703 0.127 RESID 438 (Y): C 174.732 174.732 174.894 -0.162 RESID 438 (Y): CA 56.729 56.729 57.343 -0.613 RESID 438 (Y): CB 40.758 40.758 41.279 -0.521 RESID 438 (Y): H 9.072 9.072 8.817 0.255 RESID 439 (I): N 118.018 118.018 120.699 -2.681 RESID 439 (I): HA 4.988 4.988 4.836 0.152 RESID 439 (I): C 171.341 171.341 174.408 -3.067 RESID 439 (I): CA 58.573 58.573 59.120 -0.547 RESID 439 (I): CB 41.658 41.658 41.237 0.421 RESID 439 (I): H 9.164 9.164 8.690 0.474 RESID 440 (H): N 133.346 133.346 131.004 2.342 RESID 440 (H): HA 5.375 5.375 4.958 0.417 RESID 440 (H): C 174.947 174.947 173.536 1.411 RESID 440 (H): CA 53.801 53.801 54.272 -0.471 RESID 440 (H): CB 35.001 35.001 30.286 4.715 RESID 440 (H): H 8.843 8.843 8.652 0.191 RESID 441 (Y): N 121.863 121.863 123.062 -1.199 RESID 441 (Y): HA 6.057 6.057 5.586 0.471 RESID 441 (Y): C 173.567 173.567 173.212 0.355 RESID 441 (Y): CA 56.693 56.693 55.190 1.503 RESID 441 (Y): CB 42.796 42.796 41.727 1.069 RESID 441 (Y): H 8.231 8.231 7.837 0.394 RESID 442 (R): N 116.788 116.788 120.744 -3.956 RESID 442 (R): HA 4.631 4.631 4.715 -0.084 RESID 442 (R): CA 52.360 52.360 52.371 -0.011 RESID 442 (R): CB 32.314 32.314 33.469 -1.155 RESID 442 (R): H 8.456 8.456 9.074 -0.618 RESID 443 (P): HA 4.507 4.507 4.524 -0.017 RESID 443 (P): C 176.258 176.258 176.011 0.247 RESID 443 (P): CA 62.244 62.244 61.896 0.348 RESID 443 (P): CB 32.197 32.197 32.319 -0.123 RESID 444 (A): N 125.666 125.666 126.056 -0.390 RESID 444 (A): HA 3.958 3.958 3.949 0.009 RESID 444 (A): C 179.221 179.221 177.378 1.843 RESID 444 (A): CA 54.180 54.180 53.350 0.830 RESID 444 (A): CB 18.420 18.420 17.937 0.483 RESID 444 (A): H 8.230 8.230 8.189 0.041 RESID 445 (G): N 112.217 112.217 110.120 2.097 RESID 445 (G): C 174.734 174.734 174.159 0.575 RESID 445 (G): CA 45.662 45.662 44.696 0.966 RESID 445 (G): H 8.591 8.591 8.081 0.510 RESID 446 (G): N 109.489 109.489 109.010 0.479 RESID 446 (G): C 173.379 173.379 172.642 0.737 RESID 446 (G): CA 44.117 44.117 43.895 0.222 RESID 446 (G): H 8.380 8.380 8.332 0.048 RESID 447 (S): N 117.275 117.275 114.429 2.846 RESID 447 (S): HA 4.637 4.637 4.637 -0.000 RESID 447 (S): C 173.759 173.759 173.405 0.354 RESID 447 (S): CA 57.410 57.410 57.161 0.249 RESID 447 (S): CB 65.022 65.022 65.224 -0.202 RESID 447 (S): H 8.585 8.585 8.164 0.421 RESID 448 (W): N 123.426 123.426 121.851 1.575 RESID 448 (W): HA 4.393 4.393 4.445 -0.052 RESID 448 (W): C 178.997 178.997 177.294 1.703 RESID 448 (W): CA 58.166 58.166 57.949 0.217 RESID 448 (W): CB 30.606 30.606 30.258 0.348 RESID 448 (W): H 8.346 8.346 8.484 -0.138 RESID 449 (T): N 111.168 111.168 115.612 -4.444 RESID 449 (T): HA 3.978 3.978 4.375 -0.397 RESID 449 (T): C 174.707 174.707 174.236 0.471 RESID 449 (T): CA 61.317 61.317 61.746 -0.429 RESID 449 (T): CB 70.526 70.526 69.332 1.194 RESID 449 (T): H 7.888 7.888 8.358 -0.470 RESID 450 (A): N 122.982 122.982 124.013 -1.031 RESID 450 (A): HA 4.399 4.399 4.301 0.098 RESID 450 (A): C 178.443 178.443 176.555 1.888 RESID 450 (A): CA 51.884 51.884 51.338 0.546 RESID 450 (A): CB 18.061 18.061 18.082 -0.021 RESID 450 (A): H 8.383 8.383 8.444 -0.061 RESID 451 (A): N 129.780 129.780 126.908 2.872 RESID 451 (A): HA 3.858 3.858 4.142 -0.284 RESID 451 (A): C 175.997 175.997 175.812 0.185 RESID 451 (A): CA 51.811 51.811 50.469 1.342 RESID 451 (A): CB 16.246 16.246 18.325 -2.079 RESID 451 (A): H 8.778 8.778 7.842 0.936 RESID 452 (P): HA 3.844 3.844 4.280 -0.436 RESID 452 (P): C 173.297 173.297 176.890 -3.593 RESID 452 (P): CA 63.732 63.732 62.399 1.333 RESID 452 (P): CB 33.646 33.646 32.700 0.946 RESID 453 (G): N 112.150 112.150 112.398 -0.248 RESID 453 (G): C 174.011 174.011 173.947 0.064 RESID 453 (G): CA 43.995 43.995 46.201 -2.206 RESID 453 (G): H 8.685 8.685 8.006 0.679 RESID 454 (V): N 123.276 123.276 122.953 0.323 RESID 454 (V): HA 4.346 4.346 4.415 -0.069 RESID 454 (V): C 174.782 174.782 175.372 -0.590 RESID 454 (V): CA 60.959 60.959 60.055 0.904 RESID 454 (V): CB 34.857 34.857 35.667 -0.810 RESID 454 (V): H 9.287 9.287 8.512 0.775 RESID 455 (K): N 128.135 128.135 129.962 -1.827 RESID 455 (K): HA 3.061 3.061 3.911 -0.850 RESID 455 (K): C 176.438 176.438 176.220 0.218 RESID 455 (K): CA 57.223 57.223 56.593 0.630 RESID 455 (K): CB 32.619 32.619 31.389 1.230 RESID 455 (K): H 8.443 8.443 8.616 -0.173 RESID 456 (M): N 124.850 124.850 127.036 -2.186 RESID 456 (M): HA 4.207 4.207 4.134 0.073 RESID 456 (M): C 175.590 175.590 176.533 -0.943 RESID 456 (M): CA 56.409 56.409 57.654 -1.244 RESID 456 (M): CB 34.978 34.978 32.261 2.717 RESID 456 (M): H 8.121 8.121 8.310 -0.189 RESID 457 (Q): N 121.555 121.555 122.176 -0.621 RESID 457 (Q): HA 4.393 4.393 4.102 0.291 RESID 457 (Q): C 175.737 175.737 175.805 -0.068 RESID 457 (Q): CA 54.783 54.783 56.496 -1.713 RESID 457 (Q): CB 30.307 30.307 29.044 1.263 RESID 457 (Q): H 8.441 8.441 8.734 -0.293 RESID 458 (D): N 121.629 121.629 118.919 2.710 RESID 458 (D): HA 4.731 4.731 4.666 0.065 RESID 458 (D): C 176.733 176.733 175.168 1.565 RESID 458 (D): CA 56.257 56.257 54.253 2.004 RESID 458 (D): CB 40.358 40.358 40.811 -0.453 RESID 458 (D): H 8.720 8.720 8.437 0.283 RESID 459 (A): N 122.646 122.646 125.555 -2.909 RESID 459 (A): HA 4.292 4.292 4.633 -0.341 RESID 459 (A): C 175.201 175.201 177.835 -2.634 RESID 459 (A): CA 50.556 50.556 50.256 0.300 RESID 459 (A): CB 21.948 21.948 19.663 2.285 RESID 459 (A): H 8.423 8.423 8.870 -0.447 RESID 460 (E): N 120.190 120.190 126.287 -6.097 RESID 460 (E): HA 4.307 4.307 3.915 0.392 RESID 460 (E): C 174.722 174.722 177.748 -3.026 RESID 460 (E): CA 57.519 57.519 58.388 -0.869 RESID 460 (E): CB 27.336 27.336 29.145 -1.809 RESID 460 (E): H 10.341 10.341 8.863 1.478 RESID 461 (I): N 119.473 119.473 118.043 1.430 RESID 461 (I): HA 4.311 4.311 3.622 0.689 RESID 461 (I): C 174.959 174.959 176.277 -1.318 RESID 461 (I): CA 58.966 58.966 63.230 -4.264 RESID 461 (I): CB 39.745 39.745 37.121 2.624 RESID 461 (I): H 6.466 6.466 7.738 -1.272 RESID 462 (S): N 121.292 121.292 110.630 10.662 RESID 462 (S): HA 4.297 4.297 4.452 -0.155 RESID 462 (S): C 175.624 175.624 173.684 1.940 RESID 462 (S): CA 60.112 60.112 58.250 1.862 RESID 462 (S): CB 63.116 63.116 63.437 -0.321 RESID 462 (S): H 8.584 8.584 7.573 1.011 RESID 463 (G): N 111.896 111.896 107.382 4.514 RESID 463 (G): C 173.823 173.823 172.967 0.856 RESID 463 (G): CA 44.879 44.879 45.321 -0.442 RESID 463 (G): H 8.623 8.623 7.891 0.732 RESID 464 (Y): N 116.379 116.379 119.794 -3.415 RESID 464 (Y): HA 5.698 5.698 4.718 0.980 RESID 464 (Y): C 175.693 175.693 173.282 2.411 RESID 464 (Y): CA 56.612 56.612 56.702 -0.090 RESID 464 (Y): CB 41.924 41.924 42.625 -0.701 RESID 464 (Y): H 7.803 7.803 8.081 -0.278 RESID 465 (A): N 126.206 126.206 120.306 5.900 RESID 465 (A): HA 5.337 5.337 5.441 -0.104 RESID 465 (A): C 176.129 176.129 175.829 0.300 RESID 465 (A): CA 50.456 50.456 49.795 0.661 RESID 465 (A): CB 24.346 24.346 22.112 2.234 RESID 465 (A): H 9.910 9.910 9.185 0.725 RESID 466 (K): N 120.226 120.226 120.928 -0.702 RESID 466 (K): HA 5.672 5.672 5.262 0.410 RESID 466 (K): C 173.880 173.880 174.763 -0.883 RESID 466 (K): CA 55.406 55.406 55.324 0.082 RESID 466 (K): CB 37.160 37.160 36.549 0.611 RESID 466 (K): H 9.373 9.373 8.409 0.964 RESID 467 (I): N 120.505 120.505 120.961 -0.456 RESID 467 (I): HA 4.403 4.403 4.507 -0.104 RESID 467 (I): C 171.247 171.247 173.279 -2.032 RESID 467 (I): CA 60.382 60.382 60.476 -0.094 RESID 467 (I): CB 42.534 42.534 42.735 -0.201 RESID 467 (I): H 8.085 8.085 8.765 -0.680 RESID 468 (T): N 122.247 122.247 124.776 -2.529 RESID 468 (T): HA 5.301 5.301 5.362 -0.061 RESID 468 (T): C 173.694 173.694 173.534 0.160 RESID 468 (T): CA 61.871 61.871 60.865 1.006 RESID 468 (T): CB 70.649 70.649 70.178 0.471 RESID 468 (T): H 7.954 7.954 8.121 -0.167 RESID 469 (V): N 126.076 126.076 125.637 0.439 RESID 469 (V): HA 4.111 4.111 4.062 0.049 RESID 469 (V): C 173.826 173.826 174.057 -0.231 RESID 469 (V): CA 60.199 60.199 60.909 -0.710 RESID 469 (V): CB 35.049 35.049 35.483 -0.435 RESID 469 (V): H 9.242 9.242 8.991 0.251 RESID 470 (D): N 126.346 126.346 125.118 1.228 RESID 470 (D): HA 4.913 4.913 4.743 0.170 RESID 470 (D): C 177.013 177.013 176.543 0.470 RESID 470 (D): CA 53.014 53.014 54.114 -1.101 RESID 470 (D): CB 41.919 41.919 42.152 -0.233 RESID 470 (D): H 8.476 8.476 8.530 -0.054 RESID 471 (I): N 118.935 118.935 118.045 0.890 RESID 471 (I): HA 4.538 4.538 4.607 -0.069 RESID 471 (I): C 176.991 176.991 176.125 0.866 RESID 471 (I): CA 59.992 59.992 59.635 0.358 RESID 471 (I): CB 38.002 38.002 38.640 -0.638 RESID 471 (I): H 8.728 8.728 8.410 0.318 RESID 472 (G): N 114.498 114.498 110.982 3.516 RESID 472 (G): C 174.971 174.971 174.309 0.662 RESID 472 (G): CA 47.668 47.668 46.794 0.874 RESID 472 (G): H 9.078 9.078 9.090 -0.012 RESID 473 (S): N 120.546 120.546 115.563 4.983 RESID 473 (S): HA 4.426 4.426 4.264 0.162 RESID 473 (S): C 174.975 174.975 173.107 1.868 RESID 473 (S): CA 58.417 58.417 58.442 -0.025 RESID 473 (S): CB 63.632 63.632 63.801 -0.169 RESID 473 (S): H 8.808 8.808 8.749 0.059 RESID 474 (A): N 125.402 125.402 124.569 0.833 RESID 474 (A): HA 4.366 4.366 4.794 -0.428 RESID 474 (A): C 176.116 176.116 176.454 -0.338 RESID 474 (A): CA 52.372 52.372 51.082 1.290 RESID 474 (A): CB 20.315 20.315 21.176 -0.861 RESID 474 (A): H 7.738 7.738 8.071 -0.333 RESID 475 (S): N 110.149 110.149 116.443 -6.294 RESID 475 (S): HA 4.539 4.539 4.396 0.143 RESID 475 (S): C 173.662 173.662 174.217 -0.555 RESID 475 (S): CA 58.121 58.121 58.884 -0.763 RESID 475 (S): CB 65.000 65.000 63.737 1.263 RESID 475 (S): H 8.756 8.756 8.637 0.119 RESID 476 (Q): N 117.023 117.023 117.692 -0.669 RESID 476 (Q): HA 5.058 5.058 4.756 0.302 RESID 476 (Q): C 173.042 173.042 173.167 -0.125 RESID 476 (Q): CA 54.224 54.224 55.202 -0.978 RESID 476 (Q): CB 33.609 33.609 33.715 -0.105 RESID 476 (Q): H 7.139 7.139 7.383 -0.244 RESID 477 (L): N 121.156 121.156 121.694 -0.538 RESID 477 (L): HA 4.746 4.746 5.015 -0.269 RESID 477 (L): C 173.922 173.922 173.992 -0.070 RESID 477 (L): CA 53.508 53.508 54.454 -0.946 RESID 477 (L): CB 47.280 47.280 46.535 0.745 RESID 477 (L): H 9.149 9.149 9.235 -0.086 RESID 478 (E): N 126.375 126.375 127.979 -1.604 RESID 478 (E): HA 5.356 5.356 5.257 0.099 RESID 478 (E): C 175.481 175.481 174.727 0.754 RESID 478 (E): CA 54.597 54.597 54.321 0.276 RESID 478 (E): CB 32.759 32.759 32.376 0.383 RESID 478 (E): H 8.558 8.558 9.026 -0.468 RESID 479 (A): N 124.321 124.321 128.497 -4.176 RESID 479 (A): HA 5.792 5.792 5.831 -0.039 RESID 479 (A): C 174.955 174.955 175.201 -0.246 RESID 479 (A): CA 51.141 51.141 51.037 0.104 RESID 479 (A): CB 25.094 25.094 23.871 1.223 RESID 479 (A): H 9.614 9.614 9.514 0.100 RESID 480 (A): N 120.954 120.954 120.869 0.085 RESID 480 (A): HA 4.794 4.794 5.014 -0.220 RESID 480 (A): C 174.782 174.782 174.926 -0.144 RESID 480 (A): CA 51.257 51.257 50.763 0.494 RESID 480 (A): CB 23.214 23.214 22.725 0.489 RESID 480 (A): H 9.346 9.346 9.289 0.057 RESID 481 (F): N 117.021 117.021 119.820 -2.799 RESID 481 (F): HA 5.884 5.884 4.994 0.890 RESID 481 (F): C 175.044 175.044 173.336 1.708 RESID 481 (F): CA 56.588 56.588 55.040 1.548 RESID 481 (F): CB 43.263 43.263 42.813 0.450 RESID 481 (F): H 8.351 8.351 8.718 -0.367 RESID 482 (N): N 116.362 116.362 121.892 -5.530 RESID 482 (N): HA 5.108 5.108 4.365 0.743 RESID 482 (N): C 172.088 172.088 174.260 -2.172 RESID 482 (N): CA 53.710 53.710 52.114 1.596 RESID 482 (N): CB 41.348 41.348 41.079 0.269 RESID 482 (N): H 9.077 9.077 8.528 0.549 RESID 483 (D): N 118.002 118.002 120.960 -2.958 RESID 483 (D): HA 4.184 4.184 4.076 0.108 RESID 483 (D): C 177.271 177.271 177.387 -0.116 RESID 483 (D): CA 52.301 52.301 54.425 -2.124 RESID 483 (D): CB 40.887 40.887 39.698 1.189 RESID 483 (D): H 7.482 7.482 7.966 -0.484 RESID 484 (G): N 110.602 110.602 108.179 2.423 RESID 484 (G): C 173.156 173.156 174.004 -0.848 RESID 484 (G): CA 45.615 45.615 45.762 -0.147 RESID 484 (G): H 8.696 8.696 7.572 1.124 RESID 485 (N): N 120.867 120.867 119.282 1.585 RESID 485 (N): HA 4.704 4.704 4.610 0.094 RESID 485 (N): C 174.442 174.442 174.796 -0.354 RESID 485 (N): CA 52.311 52.311 54.959 -2.648 RESID 485 (N): CB 39.491 39.491 39.155 0.336 RESID 485 (N): H 8.371 8.371 8.455 -0.084 RESID 486 (N): N 113.518 113.518 114.989 -1.471 RESID 486 (N): HA 4.178 4.178 4.890 -0.712 RESID 486 (N): C 173.845 173.845 173.655 0.190 RESID 486 (N): CA 54.486 54.486 52.931 1.555 RESID 486 (N): CB 38.267 38.267 41.043 -2.776 RESID 486 (N): H 8.700 8.700 8.304 0.396 RESID 487 (N): N 118.464 118.464 120.270 -1.806 RESID 487 (N): HA 5.058 5.058 5.126 -0.068 RESID 487 (N): C 173.449 173.449 173.332 0.117 RESID 487 (N): CA 53.268 53.268 52.760 0.509 RESID 487 (N): CB 38.813 38.813 40.291 -1.478 RESID 487 (N): H 7.975 7.975 8.803 -0.828 RESID 488 (W): N 120.817 120.817 122.527 -1.710 RESID 488 (W): HA 4.822 4.822 4.777 0.045 RESID 488 (W): C 176.268 176.268 175.629 0.639 RESID 488 (W): CA 57.178 57.178 55.786 1.392 RESID 488 (W): CB 32.331 32.331 31.966 0.365 RESID 488 (W): H 8.771 8.771 8.695 0.076 RESID 489 (D): N 122.179 122.179 119.735 2.444 RESID 489 (D): HA 5.196 5.196 5.123 0.073 RESID 489 (D): C 175.441 175.441 174.412 1.029 RESID 489 (D): CA 53.345 53.345 54.457 -1.112 RESID 489 (D): CB 41.968 41.968 44.235 -2.267 RESID 489 (D): H 9.795 9.795 9.164 0.631 RESID 490 (S): N 117.314 117.314 119.144 -1.830 RESID 490 (S): HA 5.084 5.084 4.532 0.552 RESID 490 (S): C 175.277 175.277 173.966 1.311 RESID 490 (S): CA 56.099 56.099 57.070 -0.971 RESID 490 (S): CB 66.550 66.550 65.823 0.727 RESID 490 (S): H 9.238 9.238 8.379 0.859 RESID 491 (N): N 122.911 122.911 123.425 -0.514 RESID 491 (N): HA 4.367 4.367 3.912 0.455 RESID 491 (N): C 176.857 176.857 175.307 1.550 RESID 491 (N): CA 53.192 53.192 54.310 -1.118 RESID 491 (N): CB 35.574 35.574 37.496 -1.922 RESID 491 (N): H 8.536 8.536 7.034 1.502 RESID 492 (N): N 116.146 116.146 115.521 0.625 RESID 492 (N): HA 4.385 4.385 4.474 -0.089 RESID 492 (N): C 176.335 176.335 174.284 2.051 RESID 492 (N): CA 54.488 54.488 55.599 -1.111 RESID 492 (N): CB 37.331 37.331 38.002 -0.671 RESID 492 (N): H 9.086 9.086 8.553 0.533 RESID 493 (T): N 110.420 110.420 111.154 -0.734 RESID 493 (T): HA 3.779 3.779 4.352 -0.573 RESID 493 (T): C 173.194 173.194 172.639 0.555 RESID 493 (T): CA 65.027 65.027 62.773 2.255 RESID 493 (T): CB 69.730 69.730 68.214 1.516 RESID 493 (T): H 7.782 7.782 8.319 -0.537 RESID 494 (K): N 121.968 121.968 120.905 1.063 RESID 494 (K): HA 4.067 4.067 4.376 -0.309 RESID 494 (K): C 177.470 177.470 174.216 3.254 RESID 494 (K): CA 58.009 58.009 56.444 1.565 RESID 494 (K): CB 32.586 32.586 34.429 -1.843 RESID 494 (K): H 7.652 7.652 8.681 -1.029 RESID 495 (N): N 108.525 108.525 116.139 -7.614 RESID 495 (N): HA 3.930 3.930 4.547 -0.617 RESID 495 (N): C 172.085 172.085 172.781 -0.696 RESID 495 (N): CA 54.413 54.413 52.923 1.490 RESID 495 (N): CB 39.048 39.048 38.720 0.328 RESID 495 (N): H 8.197 8.197 7.629 0.568 RESID 496 (Y): N 118.076 118.076 118.638 -0.562 RESID 496 (Y): HA 4.793 4.793 4.588 0.205 RESID 496 (Y): C 175.074 175.074 174.406 0.668 RESID 496 (Y): CA 57.671 57.671 57.510 0.161 RESID 496 (Y): CB 41.785 41.785 41.095 0.690 RESID 496 (Y): H 9.133 9.133 8.751 0.382 RESID 497 (S): N 116.400 116.400 115.876 0.524 RESID 497 (S): HA 5.345 5.345 4.676 0.669 RESID 497 (S): C 173.130 173.130 172.685 0.445 RESID 497 (S): CA 57.191 57.191 55.826 1.365 RESID 497 (S): CB 64.293 64.293 64.545 -0.252 RESID 497 (S): H 8.204 8.204 8.064 0.140 RESID 498 (F): N 123.023 123.023 123.781 -0.758 RESID 498 (F): HA 4.810 4.810 4.881 -0.071 RESID 498 (F): C 175.275 175.275 174.525 0.750 RESID 498 (F): CA 57.007 57.007 56.797 0.210 RESID 498 (F): CB 42.989 42.989 43.044 -0.055 RESID 498 (F): H 9.054 9.054 9.178 -0.124 RESID 499 (S): N 117.002 117.002 117.431 -0.429 RESID 499 (S): HA 4.997 4.997 4.829 0.168 RESID 499 (S): C 173.356 173.356 175.116 -1.760 RESID 499 (S): CA 57.357 57.357 56.915 0.442 RESID 499 (S): CB 65.301 65.301 64.544 0.757 RESID 499 (S): H 8.804 8.804 8.553 0.251 RESID 500 (T): N 112.529 112.529 114.787 -2.258 RESID 500 (T): HA 3.820 3.820 3.864 -0.044 RESID 500 (T): C 174.378 174.378 175.127 -0.749 RESID 500 (T): CA 64.220 64.220 63.339 0.881 RESID 500 (T): CB 69.475 69.475 68.904 0.571 RESID 500 (T): H 7.559 7.559 8.155 -0.596 RESID 501 (G): N 112.234 112.234 114.640 -2.406 RESID 501 (G): C 174.342 174.342 172.229 2.113 RESID 501 (G): CA 43.795 43.795 44.663 -0.868 RESID 501 (G): H 8.409 8.409 8.577 -0.168 RESID 502 (T): N 120.411 120.411 118.507 1.904 RESID 502 (T): HA 5.487 5.487 5.201 0.286 RESID 502 (T): C 174.798 174.798 173.542 1.256 RESID 502 (T): CA 62.497 62.497 60.524 1.973 RESID 502 (T): CB 69.978 69.978 71.446 -1.468 RESID 502 (T): H 8.729 8.729 8.097 0.632 RESID 503 (S): N 123.023 123.023 120.840 2.183 RESID 503 (S): HA 5.409 5.409 5.175 0.234 RESID 503 (S): C 171.976 171.976 173.066 -1.090 RESID 503 (S): CA 58.675 58.675 56.775 1.900 RESID 503 (S): CB 67.607 67.607 66.618 0.989 RESID 503 (S): H 9.121 9.121 9.137 -0.016 RESID 504 (T): N 118.388 118.388 119.043 -0.655 RESID 504 (T): HA 5.241 5.241 5.165 0.076 RESID 504 (T): C 172.930 172.930 172.984 -0.054 RESID 504 (T): CA 62.672 62.672 62.357 0.315 RESID 504 (T): CB 70.641 70.641 71.133 -0.492 RESID 504 (T): H 9.445 9.445 8.754 0.691 RESID 505 (Y): N 129.195 129.195 128.807 0.388 RESID 505 (Y): HA 5.109 5.109 5.636 -0.527 RESID 505 (Y): C 173.063 173.063 173.875 -0.812 RESID 505 (Y): CA 57.280 57.280 55.600 1.680 RESID 505 (Y): CB 41.660 41.660 42.360 -0.700 RESID 505 (Y): H 9.858 9.858 9.701 0.157 RESID 506 (T): N 124.861 124.861 122.908 1.953 RESID 506 (T): HA 4.288 4.288 4.738 -0.450 RESID 506 (T): C 171.472 171.472 171.690 -0.218 RESID 506 (T): CA 58.917 58.917 59.068 -0.151 RESID 506 (T): CB 70.055 70.055 71.267 -1.212 RESID 506 (T): H 7.906 7.906 8.732 -0.826 RESID 507 (P): HA 4.006 4.006 4.523 -0.517 RESID 507 (P): C 176.975 176.975 176.612 0.363 RESID 507 (P): CA 62.998 62.998 62.362 0.636 RESID 507 (P): CB 32.374 32.374 33.303 -0.929 RESID 508 (G): N 108.823 108.823 109.020 -0.197 RESID 508 (G): C 173.757 173.757 173.914 -0.157 RESID 508 (G): CA 44.078 44.078 44.132 -0.054 RESID 508 (G): H 8.294 8.294 8.155 0.139 RESID 509 (N): N 117.850 117.850 118.235 -0.385 RESID 509 (N): HA 4.723 4.723 4.499 0.224 RESID 509 (N): C 176.078 176.078 174.632 1.446 RESID 509 (N): CA 52.906 52.906 53.538 -0.632 RESID 509 (N): CB 39.922 39.922 38.955 0.967 RESID 509 (N): H 8.434 8.434 8.696 -0.262 RESID 510 (S): N 114.973 114.973 117.038 -2.065 RESID 510 (S): HA 4.133 4.133 4.216 -0.083 RESID 510 (S): C 174.773 174.773 174.080 0.693 RESID 510 (S): CA 58.662 58.662 60.334 -1.672 RESID 510 (S): CB 62.209 62.209 62.139 0.070 RESID 510 (S): H 8.819 8.819 8.852 -0.033 RESID 511 (G): N 108.552 108.552 110.612 -2.060 RESID 511 (G): C 174.613 174.613 173.738 0.875 RESID 511 (G): CA 45.263 45.263 45.272 -0.008 RESID 511 (G): H 8.472 8.472 8.468 0.004 RESID 512 (N): N 119.035 119.035 119.776 -0.741 RESID 512 (N): HA 4.770 4.770 4.962 -0.192 RESID 512 (N): C 174.627 174.627 173.310 1.317 RESID 512 (N): CA 52.833 52.833 52.102 0.731 RESID 512 (N): CB 39.771 39.771 41.222 -1.451 RESID 512 (N): H 7.985 7.985 7.760 0.225 RESID 513 (A): N 123.854 123.854 121.354 2.500 RESID 513 (A): HA 4.604 4.604 4.589 0.015 RESID 513 (A): C 178.511 178.511 176.413 2.098 RESID 513 (A): CA 52.699 52.699 52.463 0.236 RESID 513 (A): CB 20.408 20.408 19.965 0.443 RESID 513 (A): H 8.442 8.442 8.657 -0.215 RESID 514 (G): N 108.880 108.880 112.635 -3.755 RESID 514 (G): C 173.104 173.104 174.426 -1.322 RESID 514 (G): CA 44.895 44.895 45.294 -0.398 RESID 514 (G): H 8.353 8.353 8.597 -0.244 RESID 515 (T): N 110.444 110.444 116.894 -6.450 RESID 515 (T): HA 4.504 4.504 4.692 -0.188 RESID 515 (T): C 173.214 173.214 173.733 -0.519 RESID 515 (T): CA 60.947 60.947 61.041 -0.094 RESID 515 (T): CB 72.111 72.111 70.500 1.611 RESID 515 (T): H 7.839 7.839 8.692 -0.853 RESID 516 (I): N 126.770 126.770 124.784 1.986 RESID 516 (I): HA 4.971 4.971 5.437 -0.466 RESID 516 (I): C 176.061 176.061 176.097 -0.036 RESID 516 (I): CA 61.045 61.045 59.764 1.281 RESID 516 (I): CB 40.742 40.742 41.717 -0.975 RESID 516 (I): H 8.733 8.733 8.505 0.228 RESID 517 (T): N 121.307 121.307 120.929 0.378 RESID 517 (T): HA 4.693 4.693 4.712 -0.019 RESID 517 (T): C 173.622 173.622 173.629 -0.007 RESID 517 (T): CA 59.692 59.692 59.903 -0.211 RESID 517 (T): CB 71.290 71.290 71.268 0.022 RESID 517 (T): H 9.270 9.270 9.142 0.128 RESID 518 (S): N 118.544 118.544 119.050 -0.506 RESID 518 (S): HA 4.548 4.548 4.675 -0.127 RESID 518 (S): C 175.405 175.405 173.841 1.564 RESID 518 (S): CA 59.662 59.662 58.258 1.404 RESID 518 (S): CB 63.836 63.836 63.082 0.754 RESID 518 (S): H 8.667 8.667 8.607 0.060 RESID 519 (G): N 113.982 113.982 111.442 2.540 RESID 519 (G): C 171.714 171.714 172.701 -0.987 RESID 519 (G): CA 44.073 44.073 44.263 -0.190 RESID 519 (G): H 8.443 8.443 7.528 0.915 RESID 520 (A): N 120.741 120.741 125.565 -4.824 RESID 520 (A): HA 3.607 3.607 4.598 -0.991 RESID 520 (A): CA 49.463 49.463 50.979 -1.516 RESID 520 (A): CB 18.131 18.131 19.419 -1.288 RESID 520 (A): H 7.908 7.908 8.233 -0.325 RESID 521 (P): HA 4.042 4.042 4.372 -0.330 RESID 521 (P): C 175.467 175.467 176.411 -0.944 RESID 521 (P): CA 62.698 62.698 62.750 -0.052 RESID 521 (P): CB 31.864 31.864 32.260 -0.396 RESID 522 (A): N 122.930 122.930 125.838 -2.908 RESID 522 (A): HA 4.113 4.113 4.470 -0.357 RESID 522 (A): C 177.009 177.009 177.010 -0.001 RESID 522 (A): CA 51.956 51.956 51.884 0.072 RESID 522 (A): CB 19.689 19.689 18.197 1.492 RESID 522 (A): H 7.993 7.993 8.514 -0.521 N HA C CA CB H RESID 422 (T): -1.709 -0.053 0.398 -0.050 0.091 -0.026 RESID 423 (G): 2.686 ----- 1.004 0.060 ----- 0.528 RESID 424 (N): 0.565 -0.113 0.323 -0.193 -1.902 0.719 RESID 425 (K): -1.757 0.612 1.636 -0.997 -0.303 0.028 RESID 426 (V): -1.389 -0.544 -0.332 0.906 0.152 -0.127 RESID 427 (T): 1.279 0.162 0.127 0.254 -0.723 -0.242 RESID 428 (I): 0.669 -0.177 1.178 -0.299 1.491 -0.501 RESID 429 (Y): ----- -0.278 -0.735 2.958 1.117 -0.064 RESID 430 (Y): -0.209 -0.664 -0.802 1.918 0.804 0.463 RESID 431 (K): 5.638 1.013 -1.631 0.581 0.743 0.546 RESID 432 (K): -0.946 0.005 3.951 -4.137 -0.612 ----- RESID 433 (G): 0.337 ----- -0.018 1.188 ----- -0.927 RESID 434 (F): 2.780 0.041 1.015 -2.054 -2.027 0.281 RESID 435 (N): 2.690 -0.222 1.534 2.340 1.419 -0.116 RESID 436 (S): -4.850 -0.235 -0.859 -2.087 -0.262 -0.179 RESID 437 (P): ----- -0.118 0.128 0.374 0.172 ----- RESID 438 (Y): 2.497 0.127 -0.162 -0.613 -0.521 0.255 RESID 439 (I): -2.681 0.152 -3.067 -0.547 0.421 0.474 RESID 440 (H): 2.342 0.417 1.411 -0.471 4.715 0.191 RESID 441 (Y): -1.199 0.471 0.355 1.503 1.069 0.394 RESID 442 (R): -3.956 -0.084 ----- -0.011 -1.155 -0.618 RESID 443 (P): ----- -0.017 0.247 0.348 -0.123 ----- RESID 444 (A): -0.390 0.009 1.843 0.830 0.483 0.041 RESID 445 (G): 2.097 ----- 0.575 0.966 ----- 0.510 RESID 446 (G): 0.479 ----- 0.737 0.222 ----- 0.048 RESID 447 (S): 2.846 -0.000 0.354 0.249 -0.202 0.421 RESID 448 (W): 1.575 -0.052 1.703 0.217 0.348 -0.138 RESID 449 (T): -4.444 -0.397 0.471 -0.429 1.194 -0.470 RESID 450 (A): -1.031 0.098 1.888 0.546 -0.021 -0.061 RESID 451 (A): 2.872 -0.284 0.185 1.342 -2.079 0.936 RESID 452 (P): ----- -0.436 -3.593 1.333 0.946 ----- RESID 453 (G): -0.248 ----- 0.064 -2.206 ----- 0.679 RESID 454 (V): 0.323 -0.069 -0.590 0.904 -0.810 0.775 RESID 455 (K): -1.827 -0.850 0.218 0.630 1.230 -0.173 RESID 456 (M): -2.186 0.073 -0.943 -1.244 2.717 -0.189 RESID 457 (Q): -0.621 0.291 -0.068 -1.713 1.263 -0.293 RESID 458 (D): 2.710 0.065 1.565 2.004 -0.453 0.283 RESID 459 (A): -2.909 -0.341 -2.634 0.300 2.285 -0.447 RESID 460 (E): -6.097 0.392 -3.026 -0.869 -1.809 1.478 RESID 461 (I): 1.430 0.689 -1.318 -4.264 2.624 -1.272 RESID 462 (S): 10.662 -0.155 1.940 1.862 -0.321 1.011 RESID 463 (G): 4.514 ----- 0.856 -0.442 ----- 0.732 RESID 464 (Y): -3.415 0.980 2.411 -0.090 -0.701 -0.278 RESID 465 (A): 5.900 -0.104 0.300 0.661 2.234 0.725 RESID 466 (K): -0.702 0.410 -0.883 0.082 0.611 0.964 RESID 467 (I): -0.456 -0.104 -2.032 -0.094 -0.201 -0.680 RESID 468 (T): -2.529 -0.061 0.160 1.006 0.471 -0.167 RESID 469 (V): 0.439 0.049 -0.231 -0.710 -0.435 0.251 RESID 470 (D): 1.228 0.170 0.470 -1.101 -0.233 -0.054 RESID 471 (I): 0.890 -0.069 0.866 0.358 -0.638 0.318 RESID 472 (G): 3.516 ----- 0.662 0.874 ----- -0.012 RESID 473 (S): 4.983 0.162 1.868 -0.025 -0.169 0.059 RESID 474 (A): 0.833 -0.428 -0.338 1.290 -0.861 -0.333 RESID 475 (S): -6.294 0.143 -0.555 -0.763 1.263 0.119 RESID 476 (Q): -0.669 0.302 -0.125 -0.978 -0.105 -0.244 RESID 477 (L): -0.538 -0.269 -0.070 -0.946 0.745 -0.086 RESID 478 (E): -1.604 0.099 0.754 0.276 0.383 -0.468 RESID 479 (A): -4.176 -0.039 -0.246 0.104 1.223 0.100 RESID 480 (A): 0.085 -0.220 -0.144 0.494 0.489 0.057 RESID 481 (F): -2.799 0.890 1.708 1.548 0.450 -0.367 RESID 482 (N): -5.530 0.743 -2.172 1.596 0.269 0.549 RESID 483 (D): -2.958 0.108 -0.116 -2.124 1.189 -0.484 RESID 484 (G): 2.423 ----- -0.848 -0.147 ----- 1.124 RESID 485 (N): 1.585 0.094 -0.354 -2.648 0.336 -0.084 RESID 486 (N): -1.471 -0.712 0.190 1.555 -2.776 0.396 RESID 487 (N): -1.806 -0.068 0.117 0.509 -1.478 -0.828 RESID 488 (W): -1.710 0.045 0.639 1.392 0.365 0.076 RESID 489 (D): 2.444 0.073 1.029 -1.112 -2.267 0.631 RESID 490 (S): -1.830 0.552 1.311 -0.971 0.727 0.859 RESID 491 (N): -0.514 0.455 1.550 -1.118 -1.922 1.502 RESID 492 (N): 0.625 -0.089 2.051 -1.111 -0.671 0.533 RESID 493 (T): -0.734 -0.573 0.555 2.255 1.516 -0.537 RESID 494 (K): 1.063 -0.309 3.254 1.565 -1.843 -1.029 RESID 495 (N): -7.614 -0.617 -0.696 1.490 0.328 0.568 RESID 496 (Y): -0.562 0.205 0.668 0.161 0.690 0.382 RESID 497 (S): 0.524 0.669 0.445 1.365 -0.252 0.140 RESID 498 (F): -0.758 -0.071 0.750 0.210 -0.055 -0.124 RESID 499 (S): -0.429 0.168 -1.760 0.442 0.757 0.251 RESID 500 (T): -2.258 -0.044 -0.749 0.881 0.571 -0.596 RESID 501 (G): -2.406 ----- 2.113 -0.868 ----- -0.168 RESID 502 (T): 1.904 0.286 1.256 1.973 -1.468 0.632 RESID 503 (S): 2.183 0.234 -1.090 1.900 0.989 -0.016 RESID 504 (T): -0.655 0.076 -0.054 0.315 -0.492 0.691 RESID 505 (Y): 0.388 -0.527 -0.812 1.680 -0.700 0.157 RESID 506 (T): 1.953 -0.450 -0.218 -0.151 -1.212 -0.826 RESID 507 (P): ----- -0.517 0.363 0.636 -0.929 ----- RESID 508 (G): -0.197 ----- -0.157 -0.054 ----- 0.139 RESID 509 (N): -0.385 0.224 1.446 -0.632 0.967 -0.262 RESID 510 (S): -2.065 -0.083 0.693 -1.672 0.070 -0.033 RESID 511 (G): -2.060 ----- 0.875 -0.008 ----- 0.004 RESID 512 (N): -0.741 -0.192 1.317 0.731 -1.451 0.225 RESID 513 (A): 2.500 0.015 2.098 0.236 0.443 -0.215 RESID 514 (G): -3.755 ----- -1.322 -0.398 ----- -0.244 RESID 515 (T): -6.450 -0.188 -0.519 -0.094 1.611 -0.853 RESID 516 (I): 1.986 -0.466 -0.036 1.281 -0.975 0.228 RESID 517 (T): 0.378 -0.019 -0.007 -0.211 0.022 0.128 RESID 518 (S): -0.506 -0.127 1.564 1.404 0.754 0.060 RESID 519 (G): 2.540 ----- -0.987 -0.190 ----- 0.915 RESID 520 (A): -4.824 -0.991 ----- -1.516 -1.288 -0.325 RESID 521 (P): ----- -0.330 -0.944 -0.052 -0.396 ----- RESID 522 (A): -2.908 -0.357 -0.001 0.072 1.492 -0.521 DATA CS_STAT_INFO N RMS: 2.890 ppm Count: 95 Average Difference: 0.267 +/- 2.893 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 114 Average Difference: 0.006 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.290 ppm Count: 100 Average Difference: -0.224 +/- 1.277 ppm DATA CS_STAT_INFO CA RMS: 1.262 ppm Count: 102 Average Difference: -0.119 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 88 Average Difference: -0.107 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 95 Average Difference: -0.083 +/- 0.531 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 421 (G): C 174.167 174.167 175.381 -1.214 RESID 421 (G): CA 45.259 45.259 44.822 0.438 RESID 422 (T): N 113.380 113.380 116.807 -3.427 RESID 422 (T): HA 4.348 4.348 4.375 -0.027 RESID 422 (T): C 174.773 174.773 174.283 0.490 RESID 422 (T): CA 61.357 61.357 62.755 -1.398 RESID 422 (T): CB 69.791 69.791 69.785 0.006 RESID 422 (T): H 8.099 8.099 7.796 0.303 RESID 423 (G): N 113.124 113.124 111.037 2.087 RESID 423 (G): C 173.909 173.909 173.119 0.790 RESID 423 (G): CA 45.058 45.058 44.771 0.287 RESID 423 (G): H 8.770 8.770 8.323 0.447 RESID 424 (N): N 121.226 121.226 119.099 2.127 RESID 424 (N): HA 4.574 4.574 4.647 -0.073 RESID 424 (N): C 174.450 174.450 174.180 0.270 RESID 424 (N): CA 53.237 53.237 54.093 -0.856 RESID 424 (N): CB 38.520 38.520 39.607 -1.087 RESID 424 (N): H 8.988 8.988 8.282 0.706 RESID 425 (K): N 119.587 119.587 120.539 -0.952 RESID 425 (K): HA 5.129 5.129 4.547 0.582 RESID 425 (K): C 176.281 176.281 174.799 1.482 RESID 425 (K): CA 54.394 54.394 55.362 -0.968 RESID 425 (K): CB 35.448 35.448 35.636 -0.188 RESID 425 (K): H 8.354 8.354 8.288 0.066 RESID 426 (V): N 124.203 124.203 126.365 -2.162 RESID 426 (V): HA 4.462 4.462 4.959 -0.497 RESID 426 (V): C 174.564 174.564 174.794 -0.230 RESID 426 (V): CA 61.369 61.369 60.847 0.522 RESID 426 (V): CB 34.432 34.432 34.374 0.058 RESID 426 (V): H 8.774 8.774 8.982 -0.208 RESID 427 (T): N 125.363 125.363 124.049 1.314 RESID 427 (T): HA 5.326 5.326 5.207 0.119 RESID 427 (T): C 173.108 173.108 173.278 -0.170 RESID 427 (T): CA 61.752 61.752 61.981 -0.229 RESID 427 (T): CB 69.860 69.860 70.652 -0.792 RESID 427 (T): H 8.851 8.851 9.120 -0.269 RESID 428 (I): N 127.015 127.015 125.841 1.174 RESID 428 (I): HA 4.656 4.656 4.872 -0.216 RESID 428 (I): C 175.404 175.404 174.296 1.108 RESID 428 (I): CA 59.880 59.880 60.456 -0.576 RESID 428 (I): CB 43.191 43.191 41.887 1.304 RESID 428 (I): H 8.628 8.628 9.324 -0.696 RESID 429 (Y): HA 5.169 5.169 5.422 -0.253 RESID 429 (Y): C 174.161 174.161 174.986 -0.825 RESID 429 (Y): CA 57.251 57.251 54.347 2.904 RESID 429 (Y): CB 40.383 40.383 39.180 1.203 RESID 429 (Y): H 9.069 9.069 9.254 -0.185 RESID 430 (Y): N 125.905 125.905 126.084 -0.179 RESID 430 (Y): HA 4.990 4.990 5.715 -0.725 RESID 430 (Y): C 173.359 173.359 174.352 -0.993 RESID 430 (Y): CA 56.630 56.630 54.876 1.754 RESID 430 (Y): CB 42.942 42.942 42.060 0.882 RESID 430 (Y): H 9.500 9.500 9.025 0.475 RESID 431 (K): N 131.688 131.688 125.493 6.195 RESID 431 (K): HA 3.362 3.362 2.382 0.980 RESID 431 (K): C 172.929 172.929 174.535 -1.606 RESID 431 (K): CA 55.867 55.867 54.913 0.954 RESID 431 (K): CB 33.171 33.171 32.352 0.819 RESID 431 (K): H 8.410 8.410 7.910 0.500 RESID 432 (K): N 125.124 125.124 125.717 -0.593 RESID 432 (K): HA 3.872 3.872 3.839 0.033 RESID 432 (K): C 180.107 180.107 176.230 3.877 RESID 432 (K): CA 52.508 52.508 56.307 -3.799 RESID 432 (K): CB 31.654 31.654 32.227 -0.573 RESID 433 (G): N 112.761 112.761 112.404 0.357 RESID 433 (G): C 174.180 174.180 174.351 -0.171 RESID 433 (G): CA 46.342 46.342 45.236 1.107 RESID 433 (G): H 7.585 7.585 8.511 -0.926 RESID 434 (F): N 121.529 121.529 118.104 3.425 RESID 434 (F): HA 4.691 4.691 4.696 -0.005 RESID 434 (F): C 175.899 175.899 175.437 0.462 RESID 434 (F): CA 57.157 57.157 59.062 -1.905 RESID 434 (F): CB 38.472 38.472 40.652 -2.180 RESID 434 (F): H 8.454 8.454 7.990 0.464 RESID 435 (N): N 117.583 117.583 113.605 3.978 RESID 435 (N): HA 4.399 4.399 4.671 -0.272 RESID 435 (N): C 176.259 176.259 173.793 2.466 RESID 435 (N): CA 56.521 56.521 53.993 2.528 RESID 435 (N): CB 39.366 39.366 38.683 0.683 RESID 435 (N): H 8.513 8.513 8.351 0.162 RESID 436 (S): N 112.889 112.889 117.214 -4.325 RESID 436 (S): HA 4.798 4.798 4.972 -0.174 RESID 436 (S): C 171.151 171.151 171.860 -0.709 RESID 436 (S): CA 53.721 53.721 56.034 -2.313 RESID 436 (S): CB 63.834 63.834 63.201 0.633 RESID 436 (S): H 8.315 8.315 8.393 -0.078 RESID 437 (P): HA 4.562 4.562 4.613 -0.051 RESID 437 (P): C 175.812 175.812 175.521 0.291 RESID 437 (P): CA 62.617 62.617 62.549 0.068 RESID 437 (P): CB 32.774 32.774 32.602 0.172 RESID 438 (Y): N 122.060 122.060 117.756 4.304 RESID 438 (Y): HA 4.830 4.830 4.806 0.024 RESID 438 (Y): C 174.732 174.732 174.871 -0.139 RESID 438 (Y): CA 56.729 56.729 57.228 -0.499 RESID 438 (Y): CB 40.758 40.758 41.599 -0.841 RESID 438 (Y): H 9.072 9.072 8.262 0.810 RESID 439 (I): N 118.018 118.018 120.038 -2.020 RESID 439 (I): HA 4.988 4.988 5.076 -0.088 RESID 439 (I): C 171.341 171.341 174.228 -2.887 RESID 439 (I): CA 58.573 58.573 59.570 -0.997 RESID 439 (I): CB 41.658 41.658 41.453 0.205 RESID 439 (I): H 9.164 9.164 9.211 -0.047 RESID 440 (H): N 133.346 133.346 129.418 3.928 RESID 440 (H): HA 5.375 5.375 4.965 0.410 RESID 440 (H): C 174.947 174.947 174.232 0.715 RESID 440 (H): CA 53.801 53.801 54.555 -0.754 RESID 440 (H): CB 35.001 35.001 32.059 2.942 RESID 440 (H): H 8.843 8.843 8.460 0.383 RESID 441 (Y): N 121.863 121.863 122.580 -0.717 RESID 441 (Y): HA 6.057 6.057 6.123 -0.066 RESID 441 (Y): C 173.567 173.567 173.718 -0.151 RESID 441 (Y): CA 56.693 56.693 54.880 1.813 RESID 441 (Y): CB 42.796 42.796 42.218 0.578 RESID 441 (Y): H 8.231 8.231 7.924 0.307 RESID 442 (R): N 116.788 116.788 120.478 -3.690 RESID 442 (R): HA 4.631 4.631 4.797 -0.166 RESID 442 (R): CA 52.360 52.360 53.547 -1.188 RESID 442 (R): CB 32.314 32.314 33.558 -1.244 RESID 442 (R): H 8.456 8.456 9.189 -0.733 RESID 443 (P): HA 4.507 4.507 4.508 -0.001 RESID 443 (P): C 176.258 176.258 176.009 0.249 RESID 443 (P): CA 62.244 62.244 61.909 0.335 RESID 443 (P): CB 32.197 32.197 32.246 -0.049 RESID 444 (A): N 125.666 125.666 126.335 -0.669 RESID 444 (A): HA 3.958 3.958 3.962 -0.004 RESID 444 (A): C 179.221 179.221 178.106 1.115 RESID 444 (A): CA 54.180 54.180 53.589 0.591 RESID 444 (A): CB 18.420 18.420 18.483 -0.063 RESID 444 (A): H 8.230 8.230 8.192 0.038 RESID 445 (G): N 112.217 112.217 110.245 1.972 RESID 445 (G): C 174.734 174.734 174.468 0.266 RESID 445 (G): CA 45.662 45.662 44.682 0.980 RESID 445 (G): H 8.591 8.591 8.065 0.526 RESID 446 (G): N 109.489 109.489 109.168 0.321 RESID 446 (G): C 173.379 173.379 172.824 0.555 RESID 446 (G): CA 44.117 44.117 44.533 -0.416 RESID 446 (G): H 8.380 8.380 8.412 -0.032 RESID 447 (S): N 117.275 117.275 113.910 3.365 RESID 447 (S): HA 4.637 4.637 4.477 0.160 RESID 447 (S): C 173.759 173.759 173.097 0.662 RESID 447 (S): CA 57.410 57.410 57.641 -0.231 RESID 447 (S): CB 65.022 65.022 65.474 -0.452 RESID 447 (S): H 8.585 8.585 8.204 0.381 RESID 448 (W): N 123.426 123.426 122.802 0.624 RESID 448 (W): HA 4.393 4.393 4.754 -0.361 RESID 448 (W): C 178.997 178.997 177.565 1.432 RESID 448 (W): CA 58.166 58.166 57.669 0.497 RESID 448 (W): CB 30.606 30.606 30.027 0.579 RESID 448 (W): H 8.346 8.346 8.462 -0.116 RESID 449 (T): N 111.168 111.168 111.847 -0.679 RESID 449 (T): HA 3.978 3.978 4.434 -0.456 RESID 449 (T): C 174.707 174.707 174.179 0.528 RESID 449 (T): CA 61.317 61.317 60.600 0.717 RESID 449 (T): CB 70.526 70.526 70.336 0.190 RESID 449 (T): H 7.888 7.888 8.651 -0.763 RESID 450 (A): N 122.982 122.982 123.758 -0.776 RESID 450 (A): HA 4.399 4.399 4.254 0.145 RESID 450 (A): C 178.443 178.443 176.854 1.589 RESID 450 (A): CA 51.884 51.884 51.592 0.292 RESID 450 (A): CB 18.061 18.061 17.893 0.168 RESID 450 (A): H 8.383 8.383 8.390 -0.007 RESID 451 (A): N 129.780 129.780 127.556 2.224 RESID 451 (A): HA 3.858 3.858 4.129 -0.271 RESID 451 (A): C 175.997 175.997 175.870 0.127 RESID 451 (A): CA 51.811 51.811 50.698 1.113 RESID 451 (A): CB 16.246 16.246 18.864 -2.618 RESID 451 (A): H 8.778 8.778 8.065 0.713 RESID 452 (P): HA 3.844 3.844 4.214 -0.370 RESID 452 (P): C 173.297 173.297 176.938 -3.641 RESID 452 (P): CA 63.732 63.732 61.989 1.743 RESID 452 (P): CB 33.646 33.646 33.077 0.569 RESID 453 (G): N 112.150 112.150 111.555 0.595 RESID 453 (G): C 174.011 174.011 174.233 -0.222 RESID 453 (G): CA 43.995 43.995 45.956 -1.961 RESID 453 (G): H 8.685 8.685 7.452 1.233 RESID 454 (V): N 123.276 123.276 120.883 2.393 RESID 454 (V): HA 4.346 4.346 4.387 -0.041 RESID 454 (V): C 174.782 174.782 174.563 0.219 RESID 454 (V): CA 60.959 60.959 59.389 1.571 RESID 454 (V): CB 34.857 34.857 35.575 -0.719 RESID 454 (V): H 9.287 9.287 8.157 1.130 RESID 455 (K): N 128.135 128.135 128.338 -0.203 RESID 455 (K): HA 3.061 3.061 4.236 -1.175 RESID 455 (K): C 176.438 176.438 176.015 0.423 RESID 455 (K): CA 57.223 57.223 56.217 1.006 RESID 455 (K): CB 32.619 32.619 32.255 0.364 RESID 455 (K): H 8.443 8.443 8.479 -0.036 RESID 456 (M): N 124.850 124.850 127.362 -2.512 RESID 456 (M): HA 4.207 4.207 4.204 0.003 RESID 456 (M): C 175.590 175.590 176.578 -0.988 RESID 456 (M): CA 56.409 56.409 57.531 -1.121 RESID 456 (M): CB 34.978 34.978 32.010 2.968 RESID 456 (M): H 8.121 8.121 8.301 -0.180 RESID 457 (Q): N 121.555 121.555 122.210 -0.655 RESID 457 (Q): HA 4.393 4.393 4.124 0.269 RESID 457 (Q): C 175.737 175.737 175.820 -0.083 RESID 457 (Q): CA 54.783 54.783 56.780 -1.997 RESID 457 (Q): CB 30.307 30.307 29.056 1.250 RESID 457 (Q): H 8.441 8.441 8.750 -0.309 RESID 458 (D): N 121.629 121.629 118.773 2.856 RESID 458 (D): HA 4.731 4.731 4.714 0.017 RESID 458 (D): C 176.733 176.733 175.228 1.505 RESID 458 (D): CA 56.257 56.257 54.057 2.200 RESID 458 (D): CB 40.358 40.358 40.806 -0.448 RESID 458 (D): H 8.720 8.720 8.436 0.284 RESID 459 (A): N 122.646 122.646 125.161 -2.515 RESID 459 (A): HA 4.292 4.292 4.659 -0.367 RESID 459 (A): C 175.201 175.201 177.742 -2.541 RESID 459 (A): CA 50.556 50.556 50.264 0.292 RESID 459 (A): CB 21.948 21.948 19.788 2.160 RESID 459 (A): H 8.423 8.423 8.805 -0.382 RESID 460 (E): N 120.190 120.190 126.233 -6.043 RESID 460 (E): HA 4.307 4.307 3.918 0.389 RESID 460 (E): C 174.722 174.722 177.727 -3.005 RESID 460 (E): CA 57.519 57.519 58.408 -0.889 RESID 460 (E): CB 27.336 27.336 29.128 -1.792 RESID 460 (E): H 10.341 10.341 8.873 1.468 RESID 461 (I): N 119.473 119.473 118.503 0.970 RESID 461 (I): HA 4.311 4.311 3.665 0.646 RESID 461 (I): C 174.959 174.959 176.765 -1.806 RESID 461 (I): CA 58.966 58.966 63.259 -4.293 RESID 461 (I): CB 39.745 39.745 37.183 2.562 RESID 461 (I): H 6.466 6.466 7.955 -1.489 RESID 462 (S): N 121.292 121.292 111.315 9.977 RESID 462 (S): HA 4.297 4.297 4.457 -0.160 RESID 462 (S): C 175.624 175.624 173.373 2.251 RESID 462 (S): CA 60.112 60.112 58.324 1.788 RESID 462 (S): CB 63.116 63.116 63.187 -0.071 RESID 462 (S): H 8.584 8.584 7.698 0.886 RESID 463 (G): N 111.896 111.896 107.233 4.663 RESID 463 (G): C 173.823 173.823 173.488 0.335 RESID 463 (G): CA 44.879 44.879 45.367 -0.488 RESID 463 (G): H 8.623 8.623 7.911 0.712 RESID 464 (Y): N 116.379 116.379 119.795 -3.416 RESID 464 (Y): HA 5.698 5.698 4.706 0.992 RESID 464 (Y): C 175.693 175.693 173.229 2.464 RESID 464 (Y): CA 56.612 56.612 56.673 -0.062 RESID 464 (Y): CB 41.924 41.924 42.550 -0.626 RESID 464 (Y): H 7.803 7.803 8.125 -0.322 RESID 465 (A): N 126.206 126.206 120.189 6.017 RESID 465 (A): HA 5.337 5.337 5.401 -0.064 RESID 465 (A): C 176.129 176.129 175.835 0.294 RESID 465 (A): CA 50.456 50.456 49.807 0.649 RESID 465 (A): CB 24.346 24.346 22.098 2.248 RESID 465 (A): H 9.910 9.910 9.197 0.713 RESID 466 (K): N 120.226 120.226 120.898 -0.672 RESID 466 (K): HA 5.672 5.672 5.246 0.426 RESID 466 (K): C 173.880 173.880 174.722 -0.842 RESID 466 (K): CA 55.406 55.406 55.316 0.090 RESID 466 (K): CB 37.160 37.160 36.754 0.406 RESID 466 (K): H 9.373 9.373 8.417 0.956 RESID 467 (I): N 120.505 120.505 121.238 -0.733 RESID 467 (I): HA 4.403 4.403 4.606 -0.203 RESID 467 (I): C 171.247 171.247 173.168 -1.921 RESID 467 (I): CA 60.382 60.382 60.580 -0.198 RESID 467 (I): CB 42.534 42.534 42.628 -0.094 RESID 467 (I): H 8.085 8.085 8.950 -0.865 RESID 468 (T): N 122.247 122.247 124.738 -2.491 RESID 468 (T): HA 5.301 5.301 5.429 -0.128 RESID 468 (T): C 173.694 173.694 173.588 0.106 RESID 468 (T): CA 61.871 61.871 60.846 1.025 RESID 468 (T): CB 70.649 70.649 70.475 0.174 RESID 468 (T): H 7.954 7.954 8.245 -0.291 RESID 469 (V): N 126.076 126.076 124.381 1.695 RESID 469 (V): HA 4.111 4.111 4.134 -0.023 RESID 469 (V): C 173.826 173.826 174.144 -0.318 RESID 469 (V): CA 60.199 60.199 60.229 -0.030 RESID 469 (V): CB 35.049 35.049 34.651 0.398 RESID 469 (V): H 9.242 9.242 9.129 0.114 RESID 470 (D): N 126.346 126.346 125.430 0.916 RESID 470 (D): HA 4.913 4.913 4.739 0.174 RESID 470 (D): C 177.013 177.013 176.196 0.817 RESID 470 (D): CA 53.014 53.014 54.296 -1.282 RESID 470 (D): CB 41.919 41.919 41.952 -0.033 RESID 470 (D): H 8.476 8.476 8.494 -0.018 RESID 471 (I): N 118.935 118.935 115.222 3.713 RESID 471 (I): HA 4.538 4.538 4.538 0.000 RESID 471 (I): C 176.991 176.991 177.063 -0.072 RESID 471 (I): CA 59.992 59.992 60.242 -0.250 RESID 471 (I): CB 38.002 38.002 39.722 -1.720 RESID 471 (I): H 8.728 8.728 8.348 0.380 RESID 472 (G): N 114.498 114.498 111.370 3.128 RESID 472 (G): C 174.971 174.971 174.776 0.195 RESID 472 (G): CA 47.668 47.668 46.888 0.780 RESID 472 (G): H 9.078 9.078 7.970 1.108 RESID 473 (S): N 120.546 120.546 116.586 3.960 RESID 473 (S): HA 4.426 4.426 4.008 0.418 RESID 473 (S): C 174.975 174.975 173.226 1.749 RESID 473 (S): CA 58.417 58.417 58.953 -0.536 RESID 473 (S): CB 63.632 63.632 63.299 0.333 RESID 473 (S): H 8.808 8.808 8.926 -0.118 RESID 474 (A): N 125.402 125.402 122.696 2.706 RESID 474 (A): HA 4.366 4.366 4.745 -0.379 RESID 474 (A): C 176.116 176.116 176.564 -0.448 RESID 474 (A): CA 52.372 52.372 51.062 1.310 RESID 474 (A): CB 20.315 20.315 20.751 -0.436 RESID 474 (A): H 7.738 7.738 7.553 0.185 RESID 475 (S): N 110.149 110.149 116.857 -6.708 RESID 475 (S): HA 4.539 4.539 4.380 0.159 RESID 475 (S): C 173.662 173.662 174.037 -0.375 RESID 475 (S): CA 58.121 58.121 59.717 -1.596 RESID 475 (S): CB 65.000 65.000 64.034 0.966 RESID 475 (S): H 8.756 8.756 8.693 0.063 RESID 476 (Q): N 117.023 117.023 117.598 -0.575 RESID 476 (Q): HA 5.058 5.058 4.964 0.094 RESID 476 (Q): C 173.042 173.042 173.419 -0.377 RESID 476 (Q): CA 54.224 54.224 55.226 -1.002 RESID 476 (Q): CB 33.609 33.609 33.637 -0.028 RESID 476 (Q): H 7.139 7.139 7.396 -0.258 RESID 477 (L): N 121.156 121.156 120.618 0.538 RESID 477 (L): HA 4.746 4.746 5.054 -0.308 RESID 477 (L): C 173.922 173.922 173.999 -0.077 RESID 477 (L): CA 53.508 53.508 53.808 -0.300 RESID 477 (L): CB 47.280 47.280 46.383 0.897 RESID 477 (L): H 9.149 9.149 9.219 -0.070 RESID 478 (E): N 126.375 126.375 124.154 2.221 RESID 478 (E): HA 5.356 5.356 5.096 0.260 RESID 478 (E): C 175.481 175.481 175.050 0.431 RESID 478 (E): CA 54.597 54.597 55.168 -0.571 RESID 478 (E): CB 32.759 32.759 32.881 -0.122 RESID 478 (E): H 8.558 8.558 9.005 -0.447 RESID 479 (A): N 124.321 124.321 127.146 -2.825 RESID 479 (A): HA 5.792 5.792 6.004 -0.212 RESID 479 (A): C 174.955 174.955 175.396 -0.441 RESID 479 (A): CA 51.141 51.141 50.079 1.062 RESID 479 (A): CB 25.094 25.094 23.752 1.342 RESID 479 (A): H 9.614 9.614 8.296 1.318 RESID 480 (A): N 120.954 120.954 120.893 0.061 RESID 480 (A): HA 4.794 4.794 4.811 -0.017 RESID 480 (A): C 174.782 174.782 174.999 -0.217 RESID 480 (A): CA 51.257 51.257 51.191 0.066 RESID 480 (A): CB 23.214 23.214 22.511 0.703 RESID 480 (A): H 9.346 9.346 8.873 0.473 RESID 481 (F): N 117.021 117.021 120.769 -3.748 RESID 481 (F): HA 5.884 5.884 5.091 0.793 RESID 481 (F): C 175.044 175.044 173.294 1.750 RESID 481 (F): CA 56.588 56.588 55.358 1.230 RESID 481 (F): CB 43.263 43.263 43.048 0.215 RESID 481 (F): H 8.351 8.351 8.553 -0.202 RESID 482 (N): N 116.362 116.362 120.075 -3.713 RESID 482 (N): HA 5.108 5.108 4.667 0.441 RESID 482 (N): C 172.088 172.088 173.098 -1.010 RESID 482 (N): CA 53.710 53.710 52.231 1.479 RESID 482 (N): CB 41.348 41.348 42.026 -0.678 RESID 482 (N): H 9.077 9.077 8.392 0.685 RESID 483 (D): N 118.002 118.002 118.365 -0.363 RESID 483 (D): HA 4.184 4.184 4.495 -0.311 RESID 483 (D): C 177.271 177.271 174.924 2.347 RESID 483 (D): CA 52.301 52.301 52.018 0.283 RESID 483 (D): CB 40.887 40.887 40.072 0.815 RESID 483 (D): H 7.482 7.482 8.032 -0.550 RESID 484 (G): N 110.602 110.602 108.962 1.640 RESID 484 (G): C 173.156 173.156 172.608 0.548 RESID 484 (G): CA 45.615 45.615 45.219 0.396 RESID 484 (G): H 8.696 8.696 8.310 0.386 RESID 485 (N): N 120.867 120.867 116.763 4.104 RESID 485 (N): HA 4.704 4.704 4.147 0.557 RESID 485 (N): C 174.442 174.442 174.360 0.082 RESID 485 (N): CA 52.311 52.311 53.444 -1.133 RESID 485 (N): CB 39.491 39.491 37.719 1.772 RESID 485 (N): H 8.371 8.371 8.058 0.313 RESID 486 (N): N 113.518 113.518 118.500 -4.982 RESID 486 (N): HA 4.178 4.178 4.759 -0.581 RESID 486 (N): C 173.845 173.845 174.437 -0.592 RESID 486 (N): CA 54.486 54.486 54.704 -0.218 RESID 486 (N): CB 38.267 38.267 38.700 -0.433 RESID 486 (N): H 8.700 8.700 8.425 0.275 RESID 487 (N): N 118.464 118.464 119.038 -0.574 RESID 487 (N): HA 5.058 5.058 4.742 0.316 RESID 487 (N): C 173.449 173.449 174.005 -0.556 RESID 487 (N): CA 53.268 53.268 52.419 0.849 RESID 487 (N): CB 38.813 38.813 37.315 1.498 RESID 487 (N): H 7.975 7.975 8.110 -0.135 RESID 488 (W): N 120.817 120.817 123.163 -2.346 RESID 488 (W): HA 4.822 4.822 4.789 0.033 RESID 488 (W): C 176.268 176.268 176.237 0.031 RESID 488 (W): CA 57.178 57.178 56.515 0.663 RESID 488 (W): CB 32.331 32.331 31.570 0.761 RESID 488 (W): H 8.771 8.771 8.049 0.722 RESID 489 (D): N 122.179 122.179 119.039 3.140 RESID 489 (D): HA 5.196 5.196 4.968 0.228 RESID 489 (D): C 175.441 175.441 174.606 0.835 RESID 489 (D): CA 53.345 53.345 54.367 -1.022 RESID 489 (D): CB 41.968 41.968 42.923 -0.955 RESID 489 (D): H 9.795 9.795 8.532 1.263 RESID 490 (S): N 117.314 117.314 117.357 -0.043 RESID 490 (S): HA 5.084 5.084 4.333 0.751 RESID 490 (S): C 175.277 175.277 174.355 0.922 RESID 490 (S): CA 56.099 56.099 57.247 -1.148 RESID 490 (S): CB 66.550 66.550 65.054 1.496 RESID 490 (S): H 9.238 9.238 8.210 1.028 RESID 491 (N): N 122.911 122.911 124.476 -1.565 RESID 491 (N): HA 4.367 4.367 4.160 0.207 RESID 491 (N): C 176.857 176.857 175.157 1.700 RESID 491 (N): CA 53.192 53.192 54.820 -1.628 RESID 491 (N): CB 35.574 35.574 37.796 -2.222 RESID 491 (N): H 8.536 8.536 7.261 1.275 RESID 492 (N): N 116.146 116.146 115.193 0.953 RESID 492 (N): HA 4.385 4.385 4.486 -0.101 RESID 492 (N): C 176.335 176.335 174.614 1.721 RESID 492 (N): CA 54.488 54.488 55.701 -1.213 RESID 492 (N): CB 37.331 37.331 37.950 -0.619 RESID 492 (N): H 9.086 9.086 8.719 0.367 RESID 493 (T): N 110.420 110.420 112.437 -2.017 RESID 493 (T): HA 3.779 3.779 4.299 -0.520 RESID 493 (T): C 173.194 173.194 172.886 0.308 RESID 493 (T): CA 65.027 65.027 63.307 1.720 RESID 493 (T): CB 69.730 69.730 68.061 1.669 RESID 493 (T): H 7.782 7.782 8.258 -0.476 RESID 494 (K): N 121.968 121.968 120.638 1.330 RESID 494 (K): HA 4.067 4.067 4.433 -0.366 RESID 494 (K): C 177.470 177.470 174.684 2.786 RESID 494 (K): CA 58.009 58.009 56.487 1.522 RESID 494 (K): CB 32.586 32.586 35.370 -2.784 RESID 494 (K): H 7.652 7.652 8.696 -1.044 RESID 495 (N): N 108.525 108.525 114.864 -6.339 RESID 495 (N): HA 3.930 3.930 4.477 -0.547 RESID 495 (N): C 172.085 172.085 173.330 -1.245 RESID 495 (N): CA 54.413 54.413 52.999 1.414 RESID 495 (N): CB 39.048 39.048 38.715 0.333 RESID 495 (N): H 8.197 8.197 7.729 0.468 RESID 496 (Y): N 118.076 118.076 120.200 -2.124 RESID 496 (Y): HA 4.793 4.793 4.696 0.097 RESID 496 (Y): C 175.074 175.074 174.903 0.171 RESID 496 (Y): CA 57.671 57.671 57.006 0.665 RESID 496 (Y): CB 41.785 41.785 41.170 0.615 RESID 496 (Y): H 9.133 9.133 8.514 0.619 RESID 497 (S): N 116.400 116.400 115.415 0.985 RESID 497 (S): HA 5.345 5.345 4.746 0.599 RESID 497 (S): C 173.130 173.130 172.996 0.134 RESID 497 (S): CA 57.191 57.191 57.060 0.131 RESID 497 (S): CB 64.293 64.293 65.285 -0.992 RESID 497 (S): H 8.204 8.204 8.269 -0.065 RESID 498 (F): N 123.023 123.023 122.349 0.674 RESID 498 (F): HA 4.810 4.810 4.961 -0.151 RESID 498 (F): C 175.275 175.275 174.568 0.707 RESID 498 (F): CA 57.007 57.007 56.024 0.983 RESID 498 (F): CB 42.989 42.989 43.338 -0.349 RESID 498 (F): H 9.054 9.054 9.099 -0.045 RESID 499 (S): N 117.002 117.002 115.916 1.086 RESID 499 (S): HA 4.997 4.997 4.993 0.004 RESID 499 (S): C 173.356 173.356 174.761 -1.405 RESID 499 (S): CA 57.357 57.357 57.017 0.340 RESID 499 (S): CB 65.301 65.301 64.939 0.362 RESID 499 (S): H 8.804 8.804 8.394 0.410 RESID 500 (T): N 112.529 112.529 114.660 -2.131 RESID 500 (T): HA 3.820 3.820 3.956 -0.136 RESID 500 (T): C 174.378 174.378 175.370 -0.992 RESID 500 (T): CA 64.220 64.220 63.487 0.733 RESID 500 (T): CB 69.475 69.475 68.977 0.498 RESID 500 (T): H 7.559 7.559 8.043 -0.484 RESID 501 (G): N 112.234 112.234 114.890 -2.656 RESID 501 (G): C 174.342 174.342 172.263 2.079 RESID 501 (G): CA 43.795 43.795 44.716 -0.921 RESID 501 (G): H 8.409 8.409 8.472 -0.063 RESID 502 (T): N 120.411 120.411 118.743 1.668 RESID 502 (T): HA 5.487 5.487 5.148 0.339 RESID 502 (T): C 174.798 174.798 173.535 1.263 RESID 502 (T): CA 62.497 62.497 60.611 1.886 RESID 502 (T): CB 69.978 69.978 71.228 -1.250 RESID 502 (T): H 8.729 8.729 8.086 0.643 RESID 503 (S): N 123.023 123.023 121.095 1.928 RESID 503 (S): HA 5.409 5.409 5.011 0.398 RESID 503 (S): C 171.976 171.976 173.078 -1.102 RESID 503 (S): CA 58.675 58.675 56.568 2.107 RESID 503 (S): CB 67.607 67.607 66.118 1.489 RESID 503 (S): H 9.121 9.121 9.110 0.011 RESID 504 (T): N 118.388 118.388 118.273 0.115 RESID 504 (T): HA 5.241 5.241 5.234 0.007 RESID 504 (T): C 172.930 172.930 172.901 0.029 RESID 504 (T): CA 62.672 62.672 61.694 0.978 RESID 504 (T): CB 70.641 70.641 71.077 -0.436 RESID 504 (T): H 9.445 9.445 8.705 0.740 RESID 505 (Y): N 129.195 129.195 129.016 0.179 RESID 505 (Y): HA 5.109 5.109 5.449 -0.340 RESID 505 (Y): C 173.063 173.063 173.765 -0.702 RESID 505 (Y): CA 57.280 57.280 55.785 1.495 RESID 505 (Y): CB 41.660 41.660 42.238 -0.578 RESID 505 (Y): H 9.858 9.858 9.691 0.167 RESID 506 (T): N 124.861 124.861 122.724 2.137 RESID 506 (T): HA 4.288 4.288 4.750 -0.462 RESID 506 (T): C 171.472 171.472 171.657 -0.185 RESID 506 (T): CA 58.917 58.917 59.064 -0.147 RESID 506 (T): CB 70.055 70.055 71.161 -1.106 RESID 506 (T): H 7.906 7.906 8.828 -0.922 RESID 507 (P): HA 4.006 4.006 4.494 -0.488 RESID 507 (P): C 176.975 176.975 176.762 0.213 RESID 507 (P): CA 62.998 62.998 62.305 0.693 RESID 507 (P): CB 32.374 32.374 32.925 -0.550 RESID 508 (G): N 108.823 108.823 109.616 -0.793 RESID 508 (G): C 173.757 173.757 173.656 0.101 RESID 508 (G): CA 44.078 44.078 44.270 -0.192 RESID 508 (G): H 8.294 8.294 8.310 -0.016 RESID 509 (N): N 117.850 117.850 118.561 -0.711 RESID 509 (N): HA 4.723 4.723 4.702 0.021 RESID 509 (N): C 176.078 176.078 175.182 0.896 RESID 509 (N): CA 52.906 52.906 53.797 -0.891 RESID 509 (N): CB 39.922 39.922 39.280 0.642 RESID 509 (N): H 8.434 8.434 7.966 0.468 RESID 510 (S): N 114.973 114.973 117.601 -2.628 RESID 510 (S): HA 4.133 4.133 4.104 0.029 RESID 510 (S): C 174.773 174.773 175.699 -0.926 RESID 510 (S): CA 58.662 58.662 60.317 -1.655 RESID 510 (S): CB 62.209 62.209 62.554 -0.345 RESID 510 (S): H 8.819 8.819 8.742 0.077 RESID 511 (G): N 108.552 108.552 110.777 -2.225 RESID 511 (G): C 174.613 174.613 174.572 0.041 RESID 511 (G): CA 45.263 45.263 46.321 -1.058 RESID 511 (G): H 8.472 8.472 8.412 0.060 RESID 512 (N): N 119.035 119.035 117.547 1.488 RESID 512 (N): HA 4.770 4.770 4.909 -0.139 RESID 512 (N): C 174.627 174.627 173.991 0.636 RESID 512 (N): CA 52.833 52.833 52.343 0.490 RESID 512 (N): CB 39.771 39.771 41.121 -1.350 RESID 512 (N): H 7.985 7.985 7.731 0.254 RESID 513 (A): N 123.854 123.854 122.777 1.077 RESID 513 (A): HA 4.604 4.604 4.574 0.030 RESID 513 (A): C 178.511 178.511 176.897 1.614 RESID 513 (A): CA 52.699 52.699 51.888 0.811 RESID 513 (A): CB 20.408 20.408 20.271 0.137 RESID 513 (A): H 8.442 8.442 8.452 -0.010 RESID 514 (G): N 108.880 108.880 112.383 -3.503 RESID 514 (G): C 173.104 173.104 174.373 -1.269 RESID 514 (G): CA 44.895 44.895 45.716 -0.821 RESID 514 (G): H 8.353 8.353 8.386 -0.033 RESID 515 (T): N 110.444 110.444 116.849 -6.405 RESID 515 (T): HA 4.504 4.504 4.613 -0.109 RESID 515 (T): C 173.214 173.214 174.102 -0.888 RESID 515 (T): CA 60.947 60.947 61.128 -0.181 RESID 515 (T): CB 72.111 72.111 70.395 1.716 RESID 515 (T): H 7.839 7.839 8.514 -0.675 RESID 516 (I): N 126.770 126.770 125.266 1.504 RESID 516 (I): HA 4.971 4.971 5.358 -0.387 RESID 516 (I): C 176.061 176.061 175.908 0.153 RESID 516 (I): CA 61.045 61.045 59.906 1.139 RESID 516 (I): CB 40.742 40.742 41.375 -0.633 RESID 516 (I): H 8.733 8.733 8.537 0.196 RESID 517 (T): N 121.307 121.307 119.158 2.149 RESID 517 (T): HA 4.693 4.693 4.762 -0.069 RESID 517 (T): C 173.622 173.622 173.393 0.229 RESID 517 (T): CA 59.692 59.692 59.632 0.060 RESID 517 (T): CB 71.290 71.290 70.462 0.828 RESID 517 (T): H 9.270 9.270 9.050 0.220 RESID 518 (S): N 118.544 118.544 117.351 1.193 RESID 518 (S): HA 4.548 4.548 4.666 -0.118 RESID 518 (S): C 175.405 175.405 174.160 1.245 RESID 518 (S): CA 59.662 59.662 56.837 2.825 RESID 518 (S): CB 63.836 63.836 62.179 1.657 RESID 518 (S): H 8.667 8.667 8.609 0.058 RESID 519 (G): N 113.982 113.982 110.542 3.440 RESID 519 (G): C 171.714 171.714 173.027 -1.313 RESID 519 (G): CA 44.073 44.073 44.411 -0.338 RESID 519 (G): H 8.443 8.443 7.433 1.010 RESID 520 (A): N 120.741 120.741 126.167 -5.426 RESID 520 (A): HA 3.607 3.607 4.820 -1.213 RESID 520 (A): CA 49.463 49.463 50.813 -1.350 RESID 520 (A): CB 18.131 18.131 19.093 -0.962 RESID 520 (A): H 7.908 7.908 8.281 -0.373 RESID 521 (P): HA 4.042 4.042 4.359 -0.317 RESID 521 (P): C 175.467 175.467 176.600 -1.133 RESID 521 (P): CA 62.698 62.698 62.680 0.018 RESID 521 (P): CB 31.864 31.864 32.299 -0.435 RESID 522 (A): N 122.930 122.930 126.016 -3.086 RESID 522 (A): HA 4.113 4.113 4.511 -0.398 RESID 522 (A): C 177.009 177.009 177.312 -0.303 RESID 522 (A): CA 51.956 51.956 51.686 0.270 RESID 522 (A): CB 19.689 19.689 18.248 1.441 RESID 522 (A): H 7.993 7.993 8.490 -0.497 N HA C CA CB H RESID 422 (T): -3.427 -0.027 0.490 -1.398 0.006 0.303 RESID 423 (G): 2.087 ----- 0.790 0.287 ----- 0.447 RESID 424 (N): 2.127 -0.073 0.270 -0.856 -1.087 0.706 RESID 425 (K): -0.952 0.582 1.482 -0.968 -0.188 0.066 RESID 426 (V): -2.162 -0.497 -0.230 0.522 0.058 -0.208 RESID 427 (T): 1.314 0.119 -0.170 -0.229 -0.792 -0.269 RESID 428 (I): 1.174 -0.216 1.108 -0.576 1.304 -0.696 RESID 429 (Y): ----- -0.253 -0.825 2.904 1.203 -0.185 RESID 430 (Y): -0.179 -0.725 -0.993 1.754 0.882 0.475 RESID 431 (K): 6.195 0.980 -1.606 0.954 0.819 0.500 RESID 432 (K): -0.593 0.033 3.877 -3.799 -0.573 ----- RESID 433 (G): 0.357 ----- -0.171 1.107 ----- -0.926 RESID 434 (F): 3.425 -0.005 0.462 -1.905 -2.180 0.464 RESID 435 (N): 3.978 -0.272 2.466 2.528 0.683 0.162 RESID 436 (S): -4.325 -0.174 -0.709 -2.313 0.633 -0.078 RESID 437 (P): ----- -0.051 0.291 0.068 0.172 ----- RESID 438 (Y): 4.304 0.024 -0.139 -0.499 -0.841 0.810 RESID 439 (I): -2.020 -0.088 -2.887 -0.997 0.205 -0.047 RESID 440 (H): 3.928 0.410 0.715 -0.754 2.942 0.383 RESID 441 (Y): -0.717 -0.066 -0.151 1.813 0.578 0.307 RESID 442 (R): -3.690 -0.166 ----- -1.188 -1.244 -0.733 RESID 443 (P): ----- -0.001 0.249 0.335 -0.049 ----- RESID 444 (A): -0.669 -0.004 1.115 0.591 -0.063 0.038 RESID 445 (G): 1.972 ----- 0.266 0.980 ----- 0.526 RESID 446 (G): 0.321 ----- 0.555 -0.416 ----- -0.032 RESID 447 (S): 3.365 0.160 0.662 -0.231 -0.452 0.381 RESID 448 (W): 0.624 -0.361 1.432 0.497 0.579 -0.116 RESID 449 (T): -0.679 -0.456 0.528 0.717 0.190 -0.763 RESID 450 (A): -0.776 0.145 1.589 0.292 0.168 -0.007 RESID 451 (A): 2.224 -0.271 0.127 1.113 -2.618 0.713 RESID 452 (P): ----- -0.370 -3.641 1.743 0.569 ----- RESID 453 (G): 0.595 ----- -0.222 -1.961 ----- 1.233 RESID 454 (V): 2.393 -0.041 0.219 1.571 -0.719 1.130 RESID 455 (K): -0.203 -1.175 0.423 1.006 0.364 -0.036 RESID 456 (M): -2.512 0.003 -0.988 -1.121 2.968 -0.180 RESID 457 (Q): -0.655 0.269 -0.083 -1.997 1.250 -0.309 RESID 458 (D): 2.856 0.017 1.505 2.200 -0.448 0.284 RESID 459 (A): -2.515 -0.367 -2.541 0.292 2.160 -0.382 RESID 460 (E): -6.043 0.389 -3.005 -0.889 -1.792 1.468 RESID 461 (I): 0.970 0.646 -1.806 -4.293 2.562 -1.489 RESID 462 (S): 9.977 -0.160 2.251 1.788 -0.071 0.886 RESID 463 (G): 4.663 ----- 0.335 -0.488 ----- 0.712 RESID 464 (Y): -3.416 0.992 2.464 -0.062 -0.626 -0.322 RESID 465 (A): 6.017 -0.064 0.294 0.649 2.248 0.713 RESID 466 (K): -0.672 0.426 -0.842 0.090 0.406 0.956 RESID 467 (I): -0.733 -0.203 -1.921 -0.198 -0.094 -0.865 RESID 468 (T): -2.491 -0.128 0.106 1.025 0.174 -0.291 RESID 469 (V): 1.695 -0.023 -0.318 -0.030 0.398 0.114 RESID 470 (D): 0.916 0.174 0.817 -1.282 -0.033 -0.018 RESID 471 (I): 3.713 0.000 -0.072 -0.250 -1.720 0.380 RESID 472 (G): 3.128 ----- 0.195 0.780 ----- 1.108 RESID 473 (S): 3.960 0.418 1.749 -0.536 0.333 -0.118 RESID 474 (A): 2.706 -0.379 -0.448 1.310 -0.436 0.185 RESID 475 (S): -6.708 0.159 -0.375 -1.596 0.966 0.063 RESID 476 (Q): -0.575 0.094 -0.377 -1.002 -0.028 -0.258 RESID 477 (L): 0.538 -0.308 -0.077 -0.300 0.897 -0.070 RESID 478 (E): 2.221 0.260 0.431 -0.571 -0.122 -0.447 RESID 479 (A): -2.825 -0.212 -0.441 1.062 1.342 1.318 RESID 480 (A): 0.061 -0.017 -0.217 0.066 0.703 0.473 RESID 481 (F): -3.748 0.793 1.750 1.230 0.215 -0.202 RESID 482 (N): -3.713 0.441 -1.010 1.479 -0.678 0.685 RESID 483 (D): -0.363 -0.311 2.347 0.283 0.815 -0.550 RESID 484 (G): 1.640 ----- 0.548 0.396 ----- 0.386 RESID 485 (N): 4.104 0.557 0.082 -1.133 1.772 0.313 RESID 486 (N): -4.982 -0.581 -0.592 -0.218 -0.433 0.275 RESID 487 (N): -0.574 0.316 -0.556 0.849 1.498 -0.135 RESID 488 (W): -2.346 0.033 0.031 0.663 0.761 0.722 RESID 489 (D): 3.140 0.228 0.835 -1.022 -0.955 1.263 RESID 490 (S): -0.043 0.751 0.922 -1.148 1.496 1.028 RESID 491 (N): -1.565 0.207 1.700 -1.628 -2.222 1.275 RESID 492 (N): 0.953 -0.101 1.721 -1.213 -0.619 0.367 RESID 493 (T): -2.017 -0.520 0.308 1.720 1.669 -0.476 RESID 494 (K): 1.330 -0.366 2.786 1.522 -2.784 -1.044 RESID 495 (N): -6.339 -0.547 -1.245 1.414 0.333 0.468 RESID 496 (Y): -2.124 0.097 0.171 0.665 0.615 0.619 RESID 497 (S): 0.985 0.599 0.134 0.131 -0.992 -0.065 RESID 498 (F): 0.674 -0.151 0.707 0.983 -0.349 -0.045 RESID 499 (S): 1.086 0.004 -1.405 0.340 0.362 0.410 RESID 500 (T): -2.131 -0.136 -0.992 0.733 0.498 -0.484 RESID 501 (G): -2.656 ----- 2.079 -0.921 ----- -0.063 RESID 502 (T): 1.668 0.339 1.263 1.886 -1.250 0.643 RESID 503 (S): 1.928 0.398 -1.102 2.107 1.489 0.011 RESID 504 (T): 0.115 0.007 0.029 0.978 -0.436 0.740 RESID 505 (Y): 0.179 -0.340 -0.702 1.495 -0.578 0.167 RESID 506 (T): 2.137 -0.462 -0.185 -0.147 -1.106 -0.922 RESID 507 (P): ----- -0.488 0.213 0.693 -0.550 ----- RESID 508 (G): -0.793 ----- 0.101 -0.192 ----- -0.016 RESID 509 (N): -0.711 0.021 0.896 -0.891 0.642 0.468 RESID 510 (S): -2.628 0.029 -0.926 -1.655 -0.345 0.077 RESID 511 (G): -2.225 ----- 0.041 -1.058 ----- 0.060 RESID 512 (N): 1.488 -0.139 0.636 0.490 -1.350 0.254 RESID 513 (A): 1.077 0.030 1.614 0.811 0.137 -0.010 RESID 514 (G): -3.503 ----- -1.269 -0.821 ----- -0.033 RESID 515 (T): -6.405 -0.109 -0.888 -0.181 1.716 -0.675 RESID 516 (I): 1.504 -0.387 0.153 1.139 -0.633 0.196 RESID 517 (T): 2.149 -0.069 0.229 0.060 0.828 0.220 RESID 518 (S): 1.193 -0.118 1.245 2.825 1.657 0.058 RESID 519 (G): 3.440 ----- -1.313 -0.338 ----- 1.010 RESID 520 (A): -5.426 -1.213 ----- -1.350 -0.962 -0.373 RESID 521 (P): ----- -0.317 -1.133 0.018 -0.435 ----- RESID 522 (A): -3.086 -0.398 -0.303 0.270 1.441 -0.497 DATA CS_STAT_INFO N RMS: 2.964 ppm Count: 95 Average Difference: -0.081 +/- 2.979 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 114 Average Difference: 0.006 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.243 ppm Count: 100 Average Difference: -0.117 +/- 1.243 ppm DATA CS_STAT_INFO CA RMS: 1.271 ppm Count: 102 Average Difference: -0.089 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 88 Average Difference: -0.146 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 95 Average Difference: -0.154 +/- 0.575 ppm