For BMRB entry 18297: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.629 -0.059 RESID 347 (S): C 174.335 174.335 175.418 -1.083 RESID 347 (S): CA 58.350 58.350 57.207 1.143 RESID 347 (S): CB 63.999 63.999 64.722 -0.722 RESID 348 (Q): N 122.478 122.478 121.754 0.724 RESID 348 (Q): HA 4.430 4.430 4.359 0.071 RESID 348 (Q): C 175.651 175.651 175.466 0.185 RESID 348 (Q): CA 55.743 55.743 55.974 -0.231 RESID 348 (Q): CB 29.750 29.750 28.558 1.192 RESID 348 (Q): H 8.532 8.532 8.717 -0.185 RESID 349 (L): N 125.369 125.369 122.836 2.533 RESID 349 (L): HA 4.634 4.634 4.564 0.070 RESID 349 (L): C 175.324 175.324 174.907 0.417 RESID 349 (L): CA 53.197 53.197 52.463 0.734 RESID 349 (L): CB 41.867 41.867 41.367 0.500 RESID 349 (L): H 8.403 8.403 7.528 0.875 RESID 350 (P): HA 4.360 4.360 4.369 -0.009 RESID 350 (P): C 176.639 176.639 175.883 0.756 RESID 350 (P): CA 62.748 62.748 62.474 0.274 RESID 350 (P): CB 32.319 32.319 32.193 0.126 RESID 351 (Q): N 121.707 121.707 122.687 -0.980 RESID 351 (Q): HA 4.428 4.428 4.400 0.028 RESID 351 (Q): C 175.898 175.898 175.576 0.322 RESID 351 (Q): CA 55.678 55.678 54.088 1.590 RESID 351 (Q): CB 30.054 30.054 29.706 0.348 RESID 351 (Q): H 8.255 8.255 8.625 -0.370 RESID 352 (N): N 123.275 123.275 120.170 3.105 RESID 352 (N): HA 5.470 5.470 5.687 -0.217 RESID 352 (N): C 175.324 175.324 174.574 0.750 RESID 352 (N): CA 54.009 54.009 52.220 1.789 RESID 352 (N): CB 40.414 40.414 40.536 -0.122 RESID 352 (N): H 8.860 8.860 8.589 0.271 RESID 353 (I): N 119.104 119.104 114.879 4.225 RESID 353 (I): HA 4.625 4.625 4.742 -0.117 RESID 353 (I): C 173.669 173.669 173.788 -0.119 RESID 353 (I): CA 60.201 60.201 59.752 0.449 RESID 353 (I): CB 41.404 41.404 41.910 -0.506 RESID 353 (I): H 8.808 8.808 8.998 -0.190 RESID 354 (Q): N 122.671 122.671 123.396 -0.725 RESID 354 (Q): HA 5.586 5.586 5.397 0.189 RESID 354 (Q): C 174.274 174.274 174.301 -0.027 RESID 354 (Q): CA 54.491 54.491 54.215 0.276 RESID 354 (Q): CB 31.120 31.120 32.068 -0.948 RESID 354 (Q): H 8.021 8.021 8.432 -0.411 RESID 355 (F): N 120.679 120.679 124.018 -3.339 RESID 355 (F): HA 4.635 4.635 4.736 -0.101 RESID 355 (F): C 174.715 174.715 174.245 0.470 RESID 355 (F): CA 57.226 57.226 56.227 1.000 RESID 355 (F): CB 45.969 45.969 43.494 2.475 RESID 355 (F): H 8.403 8.403 9.123 -0.720 RESID 356 (S): N 116.116 116.116 117.885 -1.769 RESID 356 (S): HA 5.020 5.020 5.138 -0.118 RESID 356 (S): C 174.917 174.917 174.029 0.888 RESID 356 (S): CA 56.110 56.110 56.078 0.032 RESID 356 (S): CB 63.879 63.879 63.431 0.448 RESID 356 (S): H 8.757 8.757 8.704 0.053 RESID 357 (P): HA 3.776 3.776 3.954 -0.178 RESID 357 (P): C 176.155 176.155 177.595 -1.440 RESID 357 (P): CA 64.886 64.886 64.930 -0.044 RESID 357 (P): CB 31.222 31.222 31.515 -0.293 RESID 358 (S): N 107.859 107.859 110.884 -3.025 RESID 358 (S): HA 4.388 4.388 4.421 -0.033 RESID 358 (S): C 173.972 173.972 173.908 0.064 RESID 358 (S): CA 57.728 57.728 58.531 -0.803 RESID 358 (S): CB 63.879 63.879 63.113 0.766 RESID 358 (S): H 7.636 7.636 8.227 -0.591 RESID 359 (A): N 126.012 126.012 125.412 0.600 RESID 359 (A): HA 4.320 4.320 4.602 -0.282 RESID 359 (A): C 177.288 177.288 176.295 0.993 RESID 359 (A): CA 52.849 52.849 52.107 0.742 RESID 359 (A): CB 19.372 19.372 20.422 -1.050 RESID 359 (A): H 7.937 7.937 7.965 -0.028 RESID 360 (K): N 119.699 119.699 121.918 -2.219 RESID 360 (K): HA 4.751 4.751 4.806 -0.055 RESID 360 (K): C 179.638 179.638 177.734 1.904 RESID 360 (K): CA 54.815 54.815 54.463 0.352 RESID 360 (K): CB 33.127 33.127 33.248 -0.121 RESID 360 (K): H 8.523 8.523 9.147 -0.624 RESID 361 (L): N 123.297 123.297 122.940 0.357 RESID 361 (L): HA 3.828 3.828 3.940 -0.112 RESID 361 (L): C 178.714 178.714 178.257 0.457 RESID 361 (L): CA 58.321 58.321 57.999 0.321 RESID 361 (L): CB 40.240 40.240 41.759 -1.519 RESID 361 (L): H 8.383 8.383 8.007 0.376 RESID 362 (Q): N 117.900 117.900 117.927 -0.027 RESID 362 (Q): HA 3.621 3.621 3.963 -0.342 RESID 362 (Q): C 176.370 176.370 178.230 -1.860 RESID 362 (Q): CA 58.547 58.547 58.848 -0.301 RESID 362 (Q): CB 29.442 29.442 27.608 1.834 RESID 362 (Q): H 8.766 8.766 7.643 1.123 RESID 363 (E): N 116.341 116.341 120.389 -4.048 RESID 363 (E): HA 4.201 4.201 4.306 -0.105 RESID 363 (E): C 180.135 180.135 178.963 1.172 RESID 363 (E): CA 59.669 59.669 58.822 0.847 RESID 363 (E): CB 29.870 29.870 29.274 0.596 RESID 363 (E): H 7.783 7.783 8.225 -0.442 RESID 364 (V): N 120.647 120.647 119.570 1.077 RESID 364 (V): HA 3.421 3.421 3.753 -0.332 RESID 364 (V): C 177.380 177.380 177.812 -0.432 RESID 364 (V): CA 65.433 65.433 66.358 -0.925 RESID 364 (V): CB 30.964 30.964 31.267 -0.303 RESID 364 (V): H 7.224 7.224 7.408 -0.184 RESID 365 (L): N 120.743 120.743 119.375 1.368 RESID 365 (L): HA 3.916 3.916 3.900 0.016 RESID 365 (L): C 178.974 178.974 178.768 0.206 RESID 365 (L): CA 58.612 58.612 57.988 0.624 RESID 365 (L): CB 41.425 41.425 41.329 0.096 RESID 365 (L): H 7.517 7.517 7.235 0.282 RESID 366 (D): N 119.329 119.329 119.041 0.288 RESID 366 (D): HA 4.306 4.306 4.603 -0.297 RESID 366 (D): C 177.992 177.992 179.281 -1.289 RESID 366 (D): CA 57.405 57.405 57.929 -0.524 RESID 366 (D): CB 40.265 40.265 40.859 -0.594 RESID 366 (D): H 8.805 8.805 7.737 1.068 RESID 367 (Y): N 121.643 121.643 120.982 0.661 RESID 367 (Y): HA 4.305 4.305 4.230 0.075 RESID 367 (Y): C 177.701 177.701 176.968 0.733 RESID 367 (Y): CA 61.777 61.777 60.782 0.995 RESID 367 (Y): CB 38.801 38.801 38.895 -0.094 RESID 367 (Y): H 7.718 7.718 7.919 -0.201 RESID 368 (L): N 118.414 118.414 119.065 -0.651 RESID 368 (L): HA 3.910 3.910 4.067 -0.157 RESID 368 (L): C 178.019 178.019 177.860 0.159 RESID 368 (L): CA 57.773 57.773 57.433 0.340 RESID 368 (L): CB 42.032 42.032 42.384 -0.352 RESID 368 (L): H 8.060 8.060 8.010 0.050 RESID 369 (T): N 106.606 106.606 109.970 -3.364 RESID 369 (T): HA 4.507 4.507 4.349 0.158 RESID 369 (T): C 176.576 176.576 173.925 2.651 RESID 369 (T): CA 63.245 63.245 63.517 -0.273 RESID 369 (T): CB 70.517 70.517 70.110 0.407 RESID 369 (T): H 8.017 8.017 7.667 0.350 RESID 370 (N): N 118.847 118.847 119.762 -0.915 RESID 370 (N): HA 4.846 4.846 4.901 -0.055 RESID 370 (N): C 176.455 176.455 174.930 1.525 RESID 370 (N): CA 53.944 53.944 52.472 1.472 RESID 370 (N): CB 39.718 39.718 41.478 -1.760 RESID 370 (N): H 8.149 8.149 8.471 -0.322 RESID 371 (S): N 116.888 116.888 118.873 -1.985 RESID 371 (S): HA 4.375 4.375 4.412 -0.037 RESID 371 (S): C 176.257 176.257 175.209 1.048 RESID 371 (S): CA 59.603 59.603 61.174 -1.571 RESID 371 (S): CB 63.792 63.792 63.603 0.189 RESID 371 (S): H 7.889 7.889 8.741 -0.852 RESID 372 (A): N 128.743 128.743 122.026 6.717 RESID 372 (A): HA 4.228 4.228 4.355 -0.127 RESID 372 (A): C 178.538 178.538 179.916 -1.378 RESID 372 (A): CA 54.491 54.491 54.369 0.122 RESID 372 (A): CB 18.772 18.772 18.276 0.496 RESID 372 (A): H 8.836 8.836 8.354 0.482 RESID 373 (S): N 110.751 110.751 113.751 -3.000 RESID 373 (S): HA 4.426 4.426 4.398 0.028 RESID 373 (S): C 174.548 174.548 175.057 -0.509 RESID 373 (S): CA 59.415 59.415 60.156 -0.741 RESID 373 (S): CB 63.394 63.394 63.108 0.285 RESID 373 (S): H 8.069 8.069 8.269 -0.200 RESID 374 (L): N 122.012 122.012 119.849 2.163 RESID 374 (L): HA 4.465 4.465 4.446 0.019 RESID 374 (L): C 175.716 175.716 177.122 -1.406 RESID 374 (L): CA 56.132 56.132 54.159 1.973 RESID 374 (L): CB 44.295 44.295 41.346 2.949 RESID 374 (L): H 7.547 7.547 7.835 -0.288 RESID 375 (Q): N 116.052 116.052 118.897 -2.845 RESID 375 (Q): HA 4.003 4.003 4.074 -0.071 RESID 375 (Q): C 175.498 175.498 177.118 -1.620 RESID 375 (Q): CA 56.434 56.434 58.800 -2.366 RESID 375 (Q): CB 27.948 27.948 28.654 -0.706 RESID 375 (Q): H 8.060 8.060 7.626 0.434 RESID 376 (M): N 117.691 117.691 110.440 7.251 RESID 376 (M): HA 4.283 4.283 4.828 -0.545 RESID 376 (M): C 175.843 175.843 176.676 -0.833 RESID 376 (M): CA 57.728 57.728 56.424 1.304 RESID 376 (M): CB 33.451 33.451 33.443 0.008 RESID 376 (M): H 8.211 8.211 7.997 0.214 RESID 377 (K): N 122.028 122.028 121.189 0.839 RESID 377 (K): HA 4.414 4.414 4.312 0.102 RESID 377 (K): C 177.837 177.837 176.060 1.777 RESID 377 (K): CA 58.052 58.052 56.323 1.729 RESID 377 (K): CB 34.994 34.994 32.069 2.925 RESID 377 (K): H 9.461 9.461 8.073 1.388 RESID 378 (S): N 115.056 115.056 115.808 -0.752 RESID 378 (S): HA 4.650 4.650 4.419 0.231 RESID 378 (S): C 172.026 172.026 173.171 -1.145 RESID 378 (S): CA 55.038 55.038 56.496 -1.458 RESID 378 (S): CB 62.908 62.908 62.466 0.442 RESID 378 (S): H 10.101 10.101 7.873 2.228 RESID 379 (P): HA 5.043 5.043 4.198 0.845 RESID 379 (P): C 175.422 175.422 175.114 0.308 RESID 379 (P): CA 63.792 63.792 63.266 0.526 RESID 379 (P): CB 33.703 33.703 32.342 1.361 RESID 380 (A): N 121.498 121.498 123.982 -2.484 RESID 380 (A): HA 5.137 5.137 4.435 0.702 RESID 380 (A): C 177.313 177.313 175.695 1.618 RESID 380 (A): CA 50.661 50.661 50.610 0.051 RESID 380 (A): CB 22.118 22.118 21.557 0.561 RESID 380 (A): H 8.894 8.894 8.850 0.044 RESID 381 (I): N 120.470 120.470 125.390 -4.920 RESID 381 (I): HA 4.967 4.967 4.837 0.130 RESID 381 (I): C 175.314 175.314 175.554 -0.240 RESID 381 (I): CA 61.056 61.056 60.107 0.949 RESID 381 (I): CB 41.364 41.364 39.996 1.368 RESID 381 (I): H 9.038 9.038 8.821 0.217 RESID 382 (T): N 123.297 123.297 123.757 -0.460 RESID 382 (T): HA 5.252 5.252 4.988 0.264 RESID 382 (T): C 172.289 172.289 172.629 -0.340 RESID 382 (T): CA 60.977 60.977 61.121 -0.144 RESID 382 (T): CB 71.919 71.919 71.130 0.788 RESID 382 (T): H 9.363 9.363 9.215 0.148 RESID 383 (A): N 123.340 123.340 127.636 -4.296 RESID 383 (A): HA 4.935 4.935 4.940 -0.005 RESID 383 (A): C 175.743 175.743 175.085 0.658 RESID 383 (A): CA 51.147 51.147 50.628 0.519 RESID 383 (A): CB 22.758 22.758 23.139 -0.381 RESID 383 (A): H 8.896 8.896 9.274 -0.378 RESID 384 (T): N 118.815 118.815 117.218 1.597 RESID 384 (T): HA 4.892 4.892 5.053 -0.161 RESID 384 (T): C 174.098 174.098 174.166 -0.068 RESID 384 (T): CA 62.310 62.310 61.093 1.217 RESID 384 (T): CB 69.263 69.263 69.721 -0.458 RESID 384 (T): H 8.968 8.968 8.704 0.264 RESID 385 (L): N 128.711 128.711 129.637 -0.926 RESID 385 (L): HA 4.791 4.791 4.753 0.038 RESID 385 (L): C 176.479 176.479 176.175 0.304 RESID 385 (L): CA 53.944 53.944 53.870 0.074 RESID 385 (L): CB 44.966 44.966 43.794 1.173 RESID 385 (L): H 8.667 8.667 9.236 -0.569 RESID 386 (E): N 124.470 124.470 126.326 -1.856 RESID 386 (E): HA 3.936 3.936 3.959 -0.023 RESID 386 (E): C 176.878 176.878 176.528 0.350 RESID 386 (E): CA 57.226 57.226 56.842 0.384 RESID 386 (E): CB 27.735 27.735 28.053 -0.318 RESID 386 (E): H 9.547 9.547 9.483 0.064 RESID 387 (G): N 104.068 104.068 103.578 0.490 RESID 387 (G): C 173.993 173.993 173.726 0.267 RESID 387 (G): CA 45.596 45.596 44.986 0.611 RESID 387 (G): H 8.578 8.578 8.727 -0.149 RESID 388 (K): N 120.422 120.422 121.262 -0.840 RESID 388 (K): HA 4.701 4.701 4.598 0.103 RESID 388 (K): C 175.054 175.054 174.536 0.518 RESID 388 (K): CA 54.491 54.491 54.889 -0.398 RESID 388 (K): CB 34.968 34.968 35.308 -0.340 RESID 388 (K): H 7.826 7.826 7.621 0.205 RESID 389 (N): N 122.606 122.606 122.069 0.537 RESID 389 (N): HA 4.895 4.895 4.776 0.119 RESID 389 (N): C 174.905 174.905 174.711 0.194 RESID 389 (N): CA 53.944 53.944 53.594 0.350 RESID 389 (N): CB 39.229 39.229 39.307 -0.078 RESID 389 (N): H 8.827 8.827 8.797 0.030 RESID 390 (R): N 125.867 125.867 128.652 -2.785 RESID 390 (R): HA 4.756 4.756 4.715 0.041 RESID 390 (R): C 175.224 175.224 174.935 0.289 RESID 390 (R): CA 54.491 54.491 54.325 0.166 RESID 390 (R): CB 32.973 32.973 32.812 0.161 RESID 390 (R): H 9.220 9.220 9.156 0.064 RESID 391 (T): N 122.574 122.574 122.599 -0.025 RESID 391 (T): HA 4.289 4.289 4.426 -0.137 RESID 391 (T): C 174.010 174.010 174.180 -0.170 RESID 391 (T): CA 63.509 63.509 63.111 0.398 RESID 391 (T): CB 68.716 68.716 69.450 -0.734 RESID 391 (T): H 8.940 8.940 8.842 0.098 RESID 392 (L): N 128.647 128.647 126.984 1.663 RESID 392 (L): HA 4.339 4.339 4.316 0.023 RESID 392 (L): C 176.670 176.670 176.573 0.097 RESID 392 (L): CA 56.132 56.132 56.004 0.128 RESID 392 (L): CB 42.678 42.678 42.495 0.183 RESID 392 (L): H 9.096 9.096 8.725 0.371 RESID 393 (Y): N 113.514 113.514 118.522 -5.008 RESID 393 (Y): HA 4.618 4.618 4.305 0.313 RESID 393 (Y): C 173.455 173.455 175.703 -2.248 RESID 393 (Y): CA 59.415 59.415 59.987 -0.572 RESID 393 (Y): CB 41.384 41.384 39.745 1.639 RESID 393 (Y): H 7.562 7.562 7.518 0.044 RESID 402 (E): N 128.181 128.181 119.054 9.127 RESID 402 (E): H 8.645 8.645 8.058 0.587 RESID 403 (R): N 117.080 117.080 119.186 -2.106 RESID 403 (R): HA 4.302 4.302 4.129 0.173 RESID 403 (R): CA 58.321 58.321 56.197 2.124 RESID 403 (R): CB 31.165 31.165 29.479 1.686 RESID 403 (R): H 8.278 8.278 8.444 -0.166 RESID 404 (T): N 108.390 108.390 115.492 -7.102 RESID 404 (T): HA 4.932 4.932 4.067 0.865 RESID 404 (T): H 8.301 8.301 8.311 -0.010 RESID 405 (R): N 126.639 126.639 118.489 8.150 RESID 405 (R): H 8.549 8.549 7.935 0.614 RESID 406 (P): HA 4.431 4.431 4.264 0.167 RESID 406 (P): C 178.434 178.434 177.457 0.977 RESID 406 (P): CA 65.980 65.980 65.249 0.731 RESID 406 (P): CB 31.348 31.348 31.734 -0.386 RESID 407 (N): N 114.574 114.574 116.542 -1.968 RESID 407 (N): HA 4.390 4.390 4.386 0.004 RESID 407 (N): C 177.863 177.863 176.223 1.640 RESID 407 (N): CA 55.308 55.308 55.115 0.193 RESID 407 (N): CB 37.530 37.530 36.719 0.811 RESID 407 (N): H 8.481 8.481 8.726 -0.245 RESID 408 (L): N 115.667 115.667 119.043 -3.376 RESID 408 (L): HA 3.861 3.861 4.300 -0.439 RESID 408 (L): C 177.708 177.708 178.879 -1.171 RESID 408 (L): CA 57.667 57.667 56.519 1.148 RESID 408 (L): CB 41.706 41.706 41.921 -0.215 RESID 408 (L): H 8.022 8.022 7.783 0.239 RESID 409 (S): N 109.209 109.209 114.070 -4.861 RESID 409 (S): HA 4.588 4.588 4.281 0.307 RESID 409 (S): C 173.870 173.870 174.720 -0.850 RESID 409 (S): CA 58.321 58.321 60.302 -1.981 RESID 409 (S): CB 63.855 63.855 63.150 0.705 RESID 409 (S): H 7.232 7.232 7.640 -0.408 RESID 410 (K): N 122.735 122.735 119.738 2.997 RESID 410 (K): HA 4.609 4.609 4.393 0.216 RESID 410 (K): C 175.946 175.946 175.712 0.234 RESID 410 (K): CA 55.463 55.463 55.379 0.084 RESID 410 (K): CB 34.422 34.422 33.958 0.464 RESID 410 (K): H 7.543 7.543 7.374 0.169 RESID 411 (T): N 110.944 110.944 111.443 -0.499 RESID 411 (T): HA 5.003 5.003 4.675 0.328 RESID 411 (T): C 176.038 176.038 176.553 -0.515 RESID 411 (T): CA 60.221 60.221 60.584 -0.363 RESID 411 (T): CB 70.956 70.956 70.897 0.059 RESID 411 (T): H 8.980 8.980 8.162 0.818 RESID 412 (L): N 118.076 118.076 121.053 -2.977 RESID 412 (L): HA 3.961 3.961 3.999 -0.038 RESID 412 (L): C 179.227 179.227 178.755 0.472 RESID 412 (L): CA 58.321 58.321 58.560 -0.240 RESID 412 (L): CB 39.914 39.914 41.402 -1.488 RESID 412 (L): H 8.434 8.434 9.084 -0.650 RESID 413 (K): N 116.373 116.373 120.452 -4.079 RESID 413 (K): HA 4.285 4.285 3.888 0.397 RESID 413 (K): C 181.338 181.338 179.695 1.643 RESID 413 (K): CA 58.868 58.868 59.331 -0.463 RESID 413 (K): CB 32.606 32.606 32.112 0.494 RESID 413 (K): H 8.171 8.171 7.581 0.590 RESID 414 (E): N 123.731 123.731 120.170 3.561 RESID 414 (E): HA 4.072 4.072 4.091 -0.019 RESID 414 (E): C 179.202 179.202 178.933 0.269 RESID 414 (E): CA 58.868 58.868 58.789 0.078 RESID 414 (E): CB 29.566 29.566 29.210 0.355 RESID 414 (E): H 8.326 8.326 8.102 0.224 RESID 415 (L): N 119.008 119.008 116.391 2.617 RESID 415 (L): HA 4.218 4.218 4.156 0.062 RESID 415 (L): C 176.505 176.505 177.259 -0.754 RESID 415 (L): CA 55.822 55.822 55.401 0.421 RESID 415 (L): CB 43.012 43.012 42.003 1.009 RESID 415 (L): H 7.993 7.993 7.771 0.222 RESID 416 (G): N 105.578 105.578 105.647 -0.069 RESID 416 (G): C 174.505 174.505 174.612 -0.107 RESID 416 (G): CA 45.191 45.191 44.813 0.378 RESID 416 (G): H 7.880 7.880 7.569 0.311 RESID 417 (L): N 119.201 119.201 120.937 -1.736 RESID 417 (L): HA 4.599 4.599 4.642 -0.043 RESID 417 (L): C 176.208 176.208 176.010 0.198 RESID 417 (L): CA 54.815 54.815 54.562 0.253 RESID 417 (L): CB 41.867 41.867 43.020 -1.153 RESID 417 (L): H 7.466 7.466 7.941 -0.475 RESID 418 (V): N 112.871 112.871 119.785 -6.914 RESID 418 (V): HA 4.782 4.782 4.470 0.312 RESID 418 (V): C 174.804 174.804 174.638 0.166 RESID 418 (V): CA 59.070 59.070 58.995 0.076 RESID 418 (V): CB 35.557 35.557 36.096 -0.539 RESID 418 (V): H 8.003 8.003 8.249 -0.246 RESID 419 (D): N 119.972 119.972 121.462 -1.490 RESID 419 (D): HA 3.593 3.593 4.668 -1.075 RESID 419 (D): C 177.545 177.545 176.947 0.598 RESID 419 (D): CA 56.419 56.419 55.203 1.216 RESID 419 (D): CB 42.035 42.035 40.653 1.382 RESID 419 (D): H 8.250 8.250 8.645 -0.395 RESID 420 (G): N 116.020 116.020 112.179 3.841 RESID 420 (G): C 173.763 173.763 174.199 -0.436 RESID 420 (G): CA 45.354 45.354 44.722 0.632 RESID 420 (G): H 8.704 8.704 8.773 -0.069 RESID 421 (Q): N 121.514 121.514 121.775 -0.261 RESID 421 (Q): HA 4.048 4.048 4.255 -0.207 RESID 421 (Q): C 175.023 175.023 175.433 -0.410 RESID 421 (Q): CA 56.709 56.709 55.764 0.945 RESID 421 (Q): CB 29.511 29.511 29.540 -0.029 RESID 421 (Q): H 7.867 7.867 7.628 0.239 RESID 422 (E): N 123.859 123.859 124.912 -1.053 RESID 422 (E): HA 5.186 5.186 5.335 -0.149 RESID 422 (E): C 176.877 176.877 175.952 0.925 RESID 422 (E): CA 55.786 55.786 55.428 0.357 RESID 422 (E): CB 31.509 31.509 31.299 0.210 RESID 422 (E): H 8.568 8.568 8.463 0.105 RESID 423 (L): N 125.867 125.867 123.307 2.560 RESID 423 (L): HA 5.080 5.080 4.762 0.318 RESID 423 (L): C 174.470 174.470 175.204 -0.734 RESID 423 (L): CA 53.686 53.686 53.347 0.339 RESID 423 (L): CB 44.966 44.966 45.493 -0.527 RESID 423 (L): H 9.313 9.313 9.113 0.200 RESID 424 (A): N 126.044 126.044 125.923 0.121 RESID 424 (A): HA 5.206 5.206 5.215 -0.009 RESID 424 (A): C 176.786 176.786 175.225 1.561 RESID 424 (A): CA 51.049 51.049 50.429 0.620 RESID 424 (A): CB 20.453 20.453 21.026 -0.573 RESID 424 (A): H 8.918 8.918 9.260 -0.342 RESID 425 (V): N 124.759 124.759 125.541 -0.782 RESID 425 (V): HA 5.344 5.344 5.250 0.094 RESID 425 (V): C 173.757 173.757 173.543 0.214 RESID 425 (V): CA 60.886 60.886 59.880 1.006 RESID 425 (V): CB 34.908 34.908 36.544 -1.636 RESID 425 (V): H 9.357 9.357 9.144 0.213 RESID 426 (A): N 129.353 129.353 130.641 -1.288 RESID 426 (A): HA 5.045 5.045 4.881 0.164 RESID 426 (A): C 175.938 175.938 175.108 0.830 RESID 426 (A): CA 50.133 50.133 49.875 0.258 RESID 426 (A): CB 22.758 22.758 22.468 0.290 RESID 426 (A): H 8.502 8.502 9.205 -0.703 RESID 427 (D): N 120.165 120.165 122.264 -2.099 RESID 427 (D): HA 5.100 5.100 4.956 0.144 RESID 427 (D): C 176.669 176.669 176.326 0.343 RESID 427 (D): CA 54.491 54.491 52.233 2.258 RESID 427 (D): CB 46.891 46.891 44.392 2.499 RESID 427 (D): H 8.906 8.906 8.262 0.644 RESID 428 (V): N 119.201 119.201 117.806 1.395 RESID 428 (V): HA 4.153 4.153 4.207 -0.054 RESID 428 (V): C 177.085 177.085 176.574 0.511 RESID 428 (V): CA 63.992 63.992 64.360 -0.368 RESID 428 (V): CB 31.772 31.772 31.515 0.257 RESID 428 (V): H 8.114 8.114 8.614 -0.500 RESID 429 (T): N 110.173 110.173 112.406 -2.233 RESID 429 (T): HA 4.235 4.235 4.320 -0.085 RESID 429 (T): C 174.905 174.905 174.605 0.300 RESID 429 (T): CA 63.533 63.533 63.935 -0.402 RESID 429 (T): CB 70.613 70.613 69.523 1.090 RESID 429 (T): H 7.899 7.899 8.412 -0.513 RESID 430 (T): N 116.438 116.438 117.316 -0.878 RESID 430 (T): HA 5.132 5.132 4.659 0.473 RESID 430 (T): C 173.160 173.160 173.389 -0.229 RESID 430 (T): CA 57.863 57.863 58.942 -1.079 RESID 430 (T): CB 71.050 71.050 70.531 0.519 RESID 430 (T): H 7.810 7.810 7.529 0.281 RESID 431 (P): HA 4.582 4.582 4.531 0.051 RESID 431 (P): CA 64.086 64.086 62.617 1.469 RESID 431 (P): CB 31.995 31.995 31.263 0.732 RESID 432 (Q): N 117.241 117.241 118.637 -1.396 RESID 432 (Q): HA 4.618 4.618 4.543 0.075 RESID 432 (Q): C 175.653 175.653 174.964 0.689 RESID 432 (Q): CA 54.491 54.491 54.540 -0.049 RESID 432 (Q): CB 30.799 30.799 32.069 -1.270 RESID 432 (Q): H 7.786 7.786 7.471 0.315 RESID 433 (T): N 119.651 119.651 118.375 1.276 RESID 433 (T): HA 4.440 4.440 4.900 -0.460 RESID 433 (T): C 173.939 173.939 174.269 -0.330 RESID 433 (T): CA 63.792 63.792 62.130 1.662 RESID 433 (T): CB 70.357 70.357 69.385 0.972 RESID 433 (T): H 8.460 8.460 8.374 0.086 RESID 434 (V): N 128.068 128.068 126.784 1.284 RESID 434 (V): HA 4.153 4.153 4.260 -0.107 RESID 434 (V): C 174.083 174.083 174.219 -0.136 RESID 434 (V): CA 61.827 61.827 61.139 0.688 RESID 434 (V): CB 33.937 33.937 34.305 -0.368 RESID 434 (V): H 9.275 9.275 9.143 0.132 RESID 435 (L): N 125.755 125.755 124.741 1.014 RESID 435 (L): HA 5.304 5.304 5.430 -0.126 RESID 435 (L): C 176.455 176.455 176.112 0.343 RESID 435 (L): CA 53.396 53.396 53.765 -0.369 RESID 435 (L): CB 44.023 44.023 43.504 0.519 RESID 435 (L): H 8.169 8.169 8.729 -0.560 RESID 436 (F): N 120.743 120.743 122.234 -1.491 RESID 436 (F): HA 5.314 5.314 5.690 -0.376 RESID 436 (F): C 174.788 174.788 175.029 -0.241 RESID 436 (F): CA 56.327 56.327 56.253 0.074 RESID 436 (F): CB 43.330 43.330 43.767 -0.437 RESID 436 (F): H 9.222 9.222 9.485 -0.263 RESID 437 (K): N 123.120 123.120 121.968 1.152 RESID 437 (K): HA 4.708 4.708 5.142 -0.434 RESID 437 (K): C 174.606 174.606 175.007 -0.401 RESID 437 (K): CA 55.139 55.139 55.283 -0.144 RESID 437 (K): CB 34.269 34.269 35.123 -0.854 RESID 437 (K): H 8.908 8.908 9.286 -0.378 RESID 438 (L): N 128.422 128.422 126.655 1.767 RESID 438 (L): HA 4.480 4.480 4.780 -0.300 RESID 438 (L): C 175.327 175.327 174.456 0.871 RESID 438 (L): CA 55.139 55.139 53.664 1.475 RESID 438 (L): CB 43.976 43.976 43.938 0.038 RESID 438 (L): H 8.755 8.755 8.888 -0.133 RESID 439 (H): N 123.859 123.859 126.414 -2.555 RESID 439 (H): HA 5.180 5.180 4.840 0.340 RESID 439 (H): C 174.297 174.297 173.703 0.594 RESID 439 (H): CA 53.396 53.396 54.166 -0.770 RESID 439 (H): CB 30.786 30.786 32.598 -1.812 RESID 439 (H): H 8.891 8.891 9.153 -0.262 RESID 440 (F): N 123.544 123.544 123.755 -0.211 RESID 440 (F): HA 6.231 6.231 5.815 0.416 RESID 440 (F): C 178.229 178.229 176.598 1.631 RESID 440 (F): CA 53.690 53.690 57.194 -3.504 RESID 440 (F): CB 39.477 39.477 40.602 -1.125 RESID 440 (F): H 8.896 8.896 8.847 0.049 RESID 441 (T): N 114.382 114.382 119.219 -4.837 RESID 441 (T): HA 4.617 4.617 4.652 -0.035 RESID 441 (T): C 173.867 173.867 173.625 0.242 RESID 441 (T): CA 61.327 61.327 60.805 0.522 RESID 441 (T): CB 69.561 69.561 69.569 -0.008 RESID 441 (T): H 7.973 7.973 9.087 -1.114 N HA C CA CB H RESID 348 (Q): 0.724 0.071 0.185 -0.231 1.192 -0.185 RESID 349 (L): 2.533 0.070 0.417 0.734 0.500 0.875 RESID 350 (P): ----- -0.009 0.756 0.274 0.126 ----- RESID 351 (Q): -0.980 0.028 0.322 1.590 0.348 -0.370 RESID 352 (N): 3.105 -0.217 0.750 1.789 -0.122 0.271 RESID 353 (I): 4.225 -0.117 -0.119 0.449 -0.506 -0.190 RESID 354 (Q): -0.725 0.189 -0.027 0.276 -0.948 -0.411 RESID 355 (F): -3.339 -0.101 0.470 1.000 2.475 -0.720 RESID 356 (S): -1.769 -0.118 0.888 0.032 0.448 0.053 RESID 357 (P): ----- -0.178 -1.440 -0.044 -0.293 ----- RESID 358 (S): -3.025 -0.033 0.064 -0.803 0.766 -0.591 RESID 359 (A): 0.600 -0.282 0.993 0.742 -1.050 -0.028 RESID 360 (K): -2.219 -0.055 1.904 0.352 -0.121 -0.624 RESID 361 (L): 0.357 -0.112 0.457 0.321 -1.519 0.376 RESID 362 (Q): -0.027 -0.342 -1.860 -0.301 1.834 1.123 RESID 363 (E): -4.048 -0.105 1.172 0.847 0.596 -0.442 RESID 364 (V): 1.077 -0.332 -0.432 -0.925 -0.303 -0.184 RESID 365 (L): 1.368 0.016 0.206 0.624 0.096 0.282 RESID 366 (D): 0.288 -0.297 -1.289 -0.524 -0.594 1.068 RESID 367 (Y): 0.661 0.075 0.733 0.995 -0.094 -0.201 RESID 368 (L): -0.651 -0.157 0.159 0.340 -0.352 0.050 RESID 369 (T): -3.364 0.158 2.651 -0.273 0.407 0.350 RESID 370 (N): -0.915 -0.055 1.525 1.472 -1.760 -0.322 RESID 371 (S): -1.985 -0.037 1.048 -1.571 0.189 -0.852 RESID 372 (A): 6.717 -0.127 -1.378 0.122 0.496 0.482 RESID 373 (S): -3.000 0.028 -0.509 -0.741 0.285 -0.200 RESID 374 (L): 2.163 0.019 -1.406 1.973 2.949 -0.288 RESID 375 (Q): -2.845 -0.071 -1.620 -2.366 -0.706 0.434 RESID 376 (M): 7.251 -0.545 -0.833 1.304 0.008 0.214 RESID 377 (K): 0.839 0.102 1.777 1.729 2.925 1.388 RESID 378 (S): -0.752 0.231 -1.145 -1.458 0.442 2.228 RESID 379 (P): ----- 0.845 0.308 0.526 1.361 ----- RESID 380 (A): -2.484 0.702 1.618 0.051 0.561 0.044 RESID 381 (I): -4.920 0.130 -0.240 0.949 1.368 0.217 RESID 382 (T): -0.460 0.264 -0.340 -0.144 0.788 0.148 RESID 383 (A): -4.296 -0.005 0.658 0.519 -0.381 -0.378 RESID 384 (T): 1.597 -0.161 -0.068 1.217 -0.458 0.264 RESID 385 (L): -0.926 0.038 0.304 0.074 1.173 -0.569 RESID 386 (E): -1.856 -0.023 0.350 0.384 -0.318 0.064 RESID 387 (G): 0.490 ----- 0.267 0.611 ----- -0.149 RESID 388 (K): -0.840 0.103 0.518 -0.398 -0.340 0.205 RESID 389 (N): 0.537 0.119 0.194 0.350 -0.078 0.030 RESID 390 (R): -2.785 0.041 0.289 0.166 0.161 0.064 RESID 391 (T): -0.025 -0.137 -0.170 0.398 -0.734 0.098 RESID 392 (L): 1.663 0.023 0.097 0.128 0.183 0.371 RESID 393 (Y): -5.008 0.313 -2.248 -0.572 1.639 0.044 RESID 402 (E): 9.127 ----- ----- ----- ----- 0.587 RESID 403 (R): -2.106 0.173 ----- 2.124 1.686 -0.166 RESID 404 (T): -7.102 0.865 ----- ----- ----- -0.010 RESID 405 (R): 8.150 ----- ----- ----- ----- 0.614 RESID 406 (P): ----- 0.167 0.977 0.731 -0.386 ----- RESID 407 (N): -1.968 0.004 1.640 0.193 0.811 -0.245 RESID 408 (L): -3.376 -0.439 -1.171 1.148 -0.215 0.239 RESID 409 (S): -4.861 0.307 -0.850 -1.981 0.705 -0.408 RESID 410 (K): 2.997 0.216 0.234 0.084 0.464 0.169 RESID 411 (T): -0.499 0.328 -0.515 -0.363 0.059 0.818 RESID 412 (L): -2.977 -0.038 0.472 -0.240 -1.488 -0.650 RESID 413 (K): -4.079 0.397 1.643 -0.463 0.494 0.590 RESID 414 (E): 3.561 -0.019 0.269 0.078 0.355 0.224 RESID 415 (L): 2.617 0.062 -0.754 0.421 1.009 0.222 RESID 416 (G): -0.069 ----- -0.107 0.378 ----- 0.311 RESID 417 (L): -1.736 -0.043 0.198 0.253 -1.153 -0.475 RESID 418 (V): -6.914 0.312 0.166 0.076 -0.539 -0.246 RESID 419 (D): -1.490 -1.075 0.598 1.216 1.382 -0.395 RESID 420 (G): 3.841 ----- -0.436 0.632 ----- -0.069 RESID 421 (Q): -0.261 -0.207 -0.410 0.945 -0.029 0.239 RESID 422 (E): -1.053 -0.149 0.925 0.357 0.210 0.105 RESID 423 (L): 2.560 0.318 -0.734 0.339 -0.527 0.200 RESID 424 (A): 0.121 -0.009 1.561 0.620 -0.573 -0.342 RESID 425 (V): -0.782 0.094 0.214 1.006 -1.636 0.213 RESID 426 (A): -1.288 0.164 0.830 0.258 0.290 -0.703 RESID 427 (D): -2.099 0.144 0.343 2.258 2.499 0.644 RESID 428 (V): 1.395 -0.054 0.511 -0.368 0.257 -0.500 RESID 429 (T): -2.233 -0.085 0.300 -0.402 1.090 -0.513 RESID 430 (T): -0.878 0.473 -0.229 -1.079 0.519 0.281 RESID 431 (P): ----- 0.051 ----- 1.469 0.732 ----- RESID 432 (Q): -1.396 0.075 0.689 -0.049 -1.270 0.315 RESID 433 (T): 1.276 -0.460 -0.330 1.662 0.972 0.086 RESID 434 (V): 1.284 -0.107 -0.136 0.688 -0.368 0.132 RESID 435 (L): 1.014 -0.126 0.343 -0.369 0.519 -0.560 RESID 436 (F): -1.491 -0.376 -0.241 0.074 -0.437 -0.263 RESID 437 (K): 1.152 -0.434 -0.401 -0.144 -0.854 -0.378 RESID 438 (L): 1.767 -0.300 0.871 1.475 0.038 -0.133 RESID 439 (H): -2.555 0.340 0.594 -0.770 -1.812 -0.262 RESID 440 (F): -0.211 0.416 1.631 -3.504 -1.125 0.049 RESID 441 (T): -4.837 -0.035 0.242 0.522 -0.008 -1.114 DATA CS_STAT_INFO N RMS: 3.033 ppm Count: 81 Average Difference: 0.401 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 88 Average Difference: -0.035 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.921 ppm Count: 82 Average Difference: -0.168 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 84 Average Difference: -0.267 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 81 Average Difference: -0.168 +/- 0.994 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 81 Average Difference: -0.033 +/- 0.518 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.794 -0.224 RESID 347 (S): C 174.335 174.335 174.823 -0.488 RESID 347 (S): CA 58.350 58.350 57.742 0.608 RESID 347 (S): CB 63.999 63.999 64.481 -0.482 RESID 348 (Q): N 122.478 122.478 122.881 -0.403 RESID 348 (Q): HA 4.430 4.430 4.433 -0.003 RESID 348 (Q): C 175.651 175.651 176.175 -0.524 RESID 348 (Q): CA 55.743 55.743 55.508 0.235 RESID 348 (Q): CB 29.750 29.750 29.262 0.488 RESID 348 (Q): H 8.532 8.532 8.532 -0.000 RESID 349 (L): N 125.369 125.369 123.144 2.225 RESID 349 (L): HA 4.634 4.634 4.700 -0.066 RESID 349 (L): C 175.324 175.324 174.927 0.397 RESID 349 (L): CA 53.197 53.197 52.105 1.092 RESID 349 (L): CB 41.867 41.867 41.522 0.345 RESID 349 (L): H 8.403 8.403 7.314 1.089 RESID 350 (P): HA 4.360 4.360 4.507 -0.147 RESID 350 (P): C 176.639 176.639 176.163 0.476 RESID 350 (P): CA 62.748 62.748 62.915 -0.167 RESID 350 (P): CB 32.319 32.319 32.058 0.261 RESID 351 (Q): N 121.707 121.707 122.989 -1.282 RESID 351 (Q): HA 4.428 4.428 4.534 -0.106 RESID 351 (Q): C 175.898 175.898 175.159 0.739 RESID 351 (Q): CA 55.678 55.678 53.842 1.836 RESID 351 (Q): CB 30.054 30.054 31.160 -1.105 RESID 351 (Q): H 8.255 8.255 8.501 -0.246 RESID 352 (N): N 123.275 123.275 119.678 3.597 RESID 352 (N): HA 5.470 5.470 5.701 -0.231 RESID 352 (N): C 175.324 175.324 174.881 0.443 RESID 352 (N): CA 54.009 54.009 52.368 1.641 RESID 352 (N): CB 40.414 40.414 40.338 0.076 RESID 352 (N): H 8.860 8.860 8.605 0.255 RESID 353 (I): N 119.104 119.104 115.855 3.249 RESID 353 (I): HA 4.625 4.625 4.713 -0.088 RESID 353 (I): C 173.669 173.669 173.704 -0.035 RESID 353 (I): CA 60.201 60.201 59.667 0.534 RESID 353 (I): CB 41.404 41.404 42.266 -0.862 RESID 353 (I): H 8.808 8.808 9.212 -0.404 RESID 354 (Q): N 122.671 122.671 125.061 -2.390 RESID 354 (Q): HA 5.586 5.586 5.516 0.070 RESID 354 (Q): C 174.274 174.274 174.085 0.189 RESID 354 (Q): CA 54.491 54.491 54.046 0.445 RESID 354 (Q): CB 31.120 31.120 31.992 -0.872 RESID 354 (Q): H 8.021 8.021 8.340 -0.319 RESID 355 (F): N 120.679 120.679 125.143 -4.464 RESID 355 (F): HA 4.635 4.635 4.734 -0.099 RESID 355 (F): C 174.715 174.715 174.466 0.249 RESID 355 (F): CA 57.226 57.226 56.452 0.774 RESID 355 (F): CB 45.969 45.969 43.751 2.219 RESID 355 (F): H 8.403 8.403 9.231 -0.828 RESID 356 (S): N 116.116 116.116 117.581 -1.465 RESID 356 (S): HA 5.020 5.020 5.121 -0.101 RESID 356 (S): C 174.917 174.917 174.293 0.624 RESID 356 (S): CA 56.110 56.110 56.206 -0.097 RESID 356 (S): CB 63.879 63.879 63.434 0.445 RESID 356 (S): H 8.757 8.757 8.674 0.083 RESID 357 (P): HA 3.776 3.776 4.319 -0.543 RESID 357 (P): C 176.155 176.155 177.576 -1.421 RESID 357 (P): CA 64.886 64.886 64.774 0.112 RESID 357 (P): CB 31.222 31.222 31.383 -0.161 RESID 358 (S): N 107.859 107.859 111.089 -3.230 RESID 358 (S): HA 4.388 4.388 4.378 0.010 RESID 358 (S): C 173.972 173.972 174.258 -0.286 RESID 358 (S): CA 57.728 57.728 58.151 -0.423 RESID 358 (S): CB 63.879 63.879 62.629 1.250 RESID 358 (S): H 7.636 7.636 8.105 -0.469 RESID 359 (A): N 126.012 126.012 126.385 -0.373 RESID 359 (A): HA 4.320 4.320 4.436 -0.116 RESID 359 (A): C 177.288 177.288 176.018 1.270 RESID 359 (A): CA 52.849 52.849 52.283 0.566 RESID 359 (A): CB 19.372 19.372 20.383 -1.011 RESID 359 (A): H 7.937 7.937 8.124 -0.187 RESID 360 (K): N 119.699 119.699 122.943 -3.244 RESID 360 (K): HA 4.751 4.751 4.493 0.258 RESID 360 (K): C 179.638 179.638 177.561 2.077 RESID 360 (K): CA 54.815 54.815 55.681 -0.866 RESID 360 (K): CB 33.127 33.127 34.182 -1.055 RESID 360 (K): H 8.523 8.523 8.364 0.159 RESID 361 (L): N 123.297 123.297 125.577 -2.280 RESID 361 (L): HA 3.828 3.828 3.944 -0.116 RESID 361 (L): C 178.714 178.714 178.430 0.284 RESID 361 (L): CA 58.321 58.321 58.380 -0.059 RESID 361 (L): CB 40.240 40.240 41.587 -1.347 RESID 361 (L): H 8.383 8.383 8.424 -0.041 RESID 362 (Q): N 117.900 117.900 118.790 -0.890 RESID 362 (Q): HA 3.621 3.621 3.983 -0.362 RESID 362 (Q): C 176.370 176.370 178.036 -1.666 RESID 362 (Q): CA 58.547 58.547 58.970 -0.423 RESID 362 (Q): CB 29.442 29.442 27.974 1.468 RESID 362 (Q): H 8.766 8.766 7.616 1.150 RESID 363 (E): N 116.341 116.341 118.275 -1.934 RESID 363 (E): HA 4.201 4.201 4.140 0.061 RESID 363 (E): C 180.135 180.135 179.235 0.900 RESID 363 (E): CA 59.669 59.669 59.299 0.370 RESID 363 (E): CB 29.870 29.870 28.599 1.271 RESID 363 (E): H 7.783 7.783 8.706 -0.923 RESID 364 (V): N 120.647 120.647 119.839 0.808 RESID 364 (V): HA 3.421 3.421 3.564 -0.143 RESID 364 (V): C 177.380 177.380 177.849 -0.469 RESID 364 (V): CA 65.433 65.433 65.866 -0.433 RESID 364 (V): CB 30.964 30.964 31.163 -0.199 RESID 364 (V): H 7.224 7.224 7.154 0.070 RESID 365 (L): N 120.743 120.743 117.997 2.746 RESID 365 (L): HA 3.916 3.916 3.985 -0.069 RESID 365 (L): C 178.974 178.974 178.811 0.163 RESID 365 (L): CA 58.612 58.612 57.289 1.323 RESID 365 (L): CB 41.425 41.425 40.248 1.177 RESID 365 (L): H 7.517 7.517 7.233 0.284 RESID 366 (D): N 119.329 119.329 119.432 -0.103 RESID 366 (D): HA 4.306 4.306 4.365 -0.059 RESID 366 (D): C 177.992 177.992 178.326 -0.334 RESID 366 (D): CA 57.405 57.405 57.223 0.182 RESID 366 (D): CB 40.265 40.265 41.231 -0.966 RESID 366 (D): H 8.805 8.805 7.945 0.860 RESID 367 (Y): N 121.643 121.643 119.177 2.466 RESID 367 (Y): HA 4.305 4.305 4.299 0.006 RESID 367 (Y): C 177.701 177.701 176.482 1.219 RESID 367 (Y): CA 61.777 61.777 60.392 1.385 RESID 367 (Y): CB 38.801 38.801 38.943 -0.142 RESID 367 (Y): H 7.718 7.718 8.189 -0.471 RESID 368 (L): N 118.414 118.414 118.309 0.105 RESID 368 (L): HA 3.910 3.910 4.054 -0.144 RESID 368 (L): C 178.019 178.019 177.745 0.274 RESID 368 (L): CA 57.773 57.773 57.354 0.419 RESID 368 (L): CB 42.032 42.032 42.267 -0.235 RESID 368 (L): H 8.060 8.060 7.360 0.700 RESID 369 (T): N 106.606 106.606 109.747 -3.141 RESID 369 (T): HA 4.507 4.507 4.375 0.132 RESID 369 (T): C 176.576 176.576 173.805 2.771 RESID 369 (T): CA 63.245 63.245 62.851 0.394 RESID 369 (T): CB 70.517 70.517 70.150 0.367 RESID 369 (T): H 8.017 8.017 8.035 -0.018 RESID 370 (N): N 118.847 118.847 118.055 0.792 RESID 370 (N): HA 4.846 4.846 4.943 -0.097 RESID 370 (N): C 176.455 176.455 174.853 1.602 RESID 370 (N): CA 53.944 53.944 52.598 1.346 RESID 370 (N): CB 39.718 39.718 41.575 -1.857 RESID 370 (N): H 8.149 8.149 8.254 -0.105 RESID 371 (S): N 116.888 116.888 116.946 -0.058 RESID 371 (S): HA 4.375 4.375 4.370 0.005 RESID 371 (S): C 176.257 176.257 175.198 1.059 RESID 371 (S): CA 59.603 59.603 61.405 -1.802 RESID 371 (S): CB 63.792 63.792 63.574 0.218 RESID 371 (S): H 7.889 7.889 8.560 -0.671 RESID 372 (A): N 128.743 128.743 121.468 7.275 RESID 372 (A): HA 4.228 4.228 4.624 -0.396 RESID 372 (A): C 178.538 178.538 179.838 -1.300 RESID 372 (A): CA 54.491 54.491 54.078 0.413 RESID 372 (A): CB 18.772 18.772 19.037 -0.265 RESID 372 (A): H 8.836 8.836 7.901 0.935 RESID 373 (S): N 110.751 110.751 114.288 -3.537 RESID 373 (S): HA 4.426 4.426 4.418 0.008 RESID 373 (S): C 174.548 174.548 175.348 -0.800 RESID 373 (S): CA 59.415 59.415 59.911 -0.496 RESID 373 (S): CB 63.394 63.394 62.911 0.483 RESID 373 (S): H 8.069 8.069 8.388 -0.319 RESID 374 (L): N 122.012 122.012 119.298 2.714 RESID 374 (L): HA 4.465 4.465 4.431 0.034 RESID 374 (L): C 175.716 175.716 176.625 -0.909 RESID 374 (L): CA 56.132 56.132 54.684 1.448 RESID 374 (L): CB 44.295 44.295 41.834 2.461 RESID 374 (L): H 7.547 7.547 7.898 -0.351 RESID 375 (Q): N 116.052 116.052 119.201 -3.149 RESID 375 (Q): HA 4.003 4.003 3.993 0.010 RESID 375 (Q): C 175.498 175.498 177.333 -1.835 RESID 375 (Q): CA 56.434 56.434 58.455 -2.021 RESID 375 (Q): CB 27.948 27.948 27.970 -0.022 RESID 375 (Q): H 8.060 8.060 7.541 0.519 RESID 376 (M): N 117.691 117.691 111.230 6.461 RESID 376 (M): HA 4.283 4.283 4.730 -0.447 RESID 376 (M): C 175.843 175.843 176.233 -0.390 RESID 376 (M): CA 57.728 57.728 55.931 1.797 RESID 376 (M): CB 33.451 33.451 33.547 -0.096 RESID 376 (M): H 8.211 8.211 7.883 0.328 RESID 377 (K): N 122.028 122.028 119.317 2.711 RESID 377 (K): HA 4.414 4.414 4.322 0.092 RESID 377 (K): C 177.837 177.837 176.433 1.404 RESID 377 (K): CA 58.052 58.052 56.527 1.525 RESID 377 (K): CB 34.994 34.994 32.317 2.677 RESID 377 (K): H 9.461 9.461 8.271 1.190 RESID 378 (S): N 115.056 115.056 116.086 -1.030 RESID 378 (S): HA 4.650 4.650 4.396 0.254 RESID 378 (S): C 172.026 172.026 173.092 -1.066 RESID 378 (S): CA 55.038 55.038 56.165 -1.127 RESID 378 (S): CB 62.908 62.908 63.480 -0.572 RESID 378 (S): H 10.101 10.101 7.375 2.726 RESID 379 (P): HA 5.043 5.043 4.457 0.586 RESID 379 (P): C 175.422 175.422 175.168 0.254 RESID 379 (P): CA 63.792 63.792 62.781 1.012 RESID 379 (P): CB 33.703 33.703 32.503 1.200 RESID 380 (A): N 121.498 121.498 122.691 -1.193 RESID 380 (A): HA 5.137 5.137 4.254 0.883 RESID 380 (A): C 177.313 177.313 175.880 1.433 RESID 380 (A): CA 50.661 50.661 50.273 0.388 RESID 380 (A): CB 22.118 22.118 21.614 0.504 RESID 380 (A): H 8.894 8.894 8.752 0.142 RESID 381 (I): N 120.470 120.470 120.066 0.404 RESID 381 (I): HA 4.967 4.967 4.744 0.223 RESID 381 (I): C 175.314 175.314 174.730 0.584 RESID 381 (I): CA 61.056 61.056 59.851 1.205 RESID 381 (I): CB 41.364 41.364 39.173 2.191 RESID 381 (I): H 9.038 9.038 8.603 0.435 RESID 382 (T): N 123.297 123.297 123.348 -0.051 RESID 382 (T): HA 5.252 5.252 5.013 0.239 RESID 382 (T): C 172.289 172.289 172.577 -0.288 RESID 382 (T): CA 60.977 60.977 61.117 -0.140 RESID 382 (T): CB 71.919 71.919 71.910 0.009 RESID 382 (T): H 9.363 9.363 8.539 0.824 RESID 383 (A): N 123.340 123.340 126.751 -3.411 RESID 383 (A): HA 4.935 4.935 4.977 -0.042 RESID 383 (A): C 175.743 175.743 175.613 0.130 RESID 383 (A): CA 51.147 51.147 50.516 0.631 RESID 383 (A): CB 22.758 22.758 22.573 0.185 RESID 383 (A): H 8.896 8.896 9.156 -0.260 RESID 384 (T): N 118.815 118.815 116.277 2.538 RESID 384 (T): HA 4.892 4.892 5.295 -0.403 RESID 384 (T): C 174.098 174.098 174.398 -0.300 RESID 384 (T): CA 62.310 62.310 60.833 1.477 RESID 384 (T): CB 69.263 69.263 69.675 -0.412 RESID 384 (T): H 8.968 8.968 8.718 0.250 RESID 385 (L): N 128.711 128.711 127.759 0.952 RESID 385 (L): HA 4.791 4.791 4.592 0.199 RESID 385 (L): C 176.479 176.479 176.126 0.353 RESID 385 (L): CA 53.944 53.944 54.126 -0.182 RESID 385 (L): CB 44.966 44.966 43.166 1.800 RESID 385 (L): H 8.667 8.667 9.143 -0.476 RESID 386 (E): N 124.470 124.470 127.202 -2.732 RESID 386 (E): HA 3.936 3.936 4.016 -0.080 RESID 386 (E): C 176.878 176.878 176.373 0.505 RESID 386 (E): CA 57.226 57.226 56.750 0.476 RESID 386 (E): CB 27.735 27.735 28.816 -1.081 RESID 386 (E): H 9.547 9.547 9.336 0.211 RESID 387 (G): N 104.068 104.068 104.427 -0.359 RESID 387 (G): C 173.993 173.993 173.469 0.524 RESID 387 (G): CA 45.596 45.596 44.928 0.668 RESID 387 (G): H 8.578 8.578 8.323 0.255 RESID 388 (K): N 120.422 120.422 122.627 -2.205 RESID 388 (K): HA 4.701 4.701 4.534 0.167 RESID 388 (K): C 175.054 175.054 174.887 0.167 RESID 388 (K): CA 54.491 54.491 54.842 -0.351 RESID 388 (K): CB 34.968 34.968 33.907 1.061 RESID 388 (K): H 7.826 7.826 7.807 0.019 RESID 389 (N): N 122.606 122.606 124.717 -2.111 RESID 389 (N): HA 4.895 4.895 5.100 -0.205 RESID 389 (N): C 174.905 174.905 174.634 0.271 RESID 389 (N): CA 53.944 53.944 52.680 1.264 RESID 389 (N): CB 39.229 39.229 39.452 -0.223 RESID 389 (N): H 8.827 8.827 8.844 -0.017 RESID 390 (R): N 125.867 125.867 124.728 1.139 RESID 390 (R): HA 4.756 4.756 4.562 0.194 RESID 390 (R): C 175.224 175.224 175.141 0.083 RESID 390 (R): CA 54.491 54.491 54.768 -0.277 RESID 390 (R): CB 32.973 32.973 32.558 0.415 RESID 390 (R): H 9.220 9.220 9.069 0.151 RESID 391 (T): N 122.574 122.574 121.436 1.138 RESID 391 (T): HA 4.289 4.289 4.380 -0.091 RESID 391 (T): C 174.010 174.010 174.782 -0.772 RESID 391 (T): CA 63.509 63.509 62.665 0.844 RESID 391 (T): CB 68.716 68.716 68.905 -0.189 RESID 391 (T): H 8.940 8.940 8.827 0.113 RESID 392 (L): N 128.647 128.647 128.703 -0.056 RESID 392 (L): HA 4.339 4.339 4.308 0.031 RESID 392 (L): C 176.670 176.670 177.210 -0.540 RESID 392 (L): CA 56.132 56.132 56.595 -0.463 RESID 392 (L): CB 42.678 42.678 42.394 0.284 RESID 392 (L): H 9.096 9.096 8.744 0.352 RESID 393 (Y): N 113.514 113.514 117.701 -4.187 RESID 393 (Y): HA 4.618 4.618 4.225 0.393 RESID 393 (Y): C 173.455 173.455 176.173 -2.718 RESID 393 (Y): CA 59.415 59.415 59.426 -0.011 RESID 393 (Y): CB 41.384 41.384 39.549 1.835 RESID 393 (Y): H 7.562 7.562 7.794 -0.232 RESID 402 (E): N 128.181 128.181 122.326 5.855 RESID 402 (E): H 8.645 8.645 8.630 0.015 RESID 403 (R): N 117.080 117.080 120.201 -3.121 RESID 403 (R): HA 4.302 4.302 4.029 0.273 RESID 403 (R): CA 58.321 58.321 58.495 -0.174 RESID 403 (R): CB 31.165 31.165 29.944 1.222 RESID 403 (R): H 8.278 8.278 8.288 -0.010 RESID 404 (T): N 108.390 108.390 115.004 -6.614 RESID 404 (T): HA 4.932 4.932 4.284 0.648 RESID 404 (T): H 8.301 8.301 8.091 0.210 RESID 405 (R): N 126.639 126.639 126.010 0.629 RESID 405 (R): H 8.549 8.549 7.690 0.859 RESID 406 (P): HA 4.431 4.431 4.331 0.100 RESID 406 (P): C 178.434 178.434 177.515 0.919 RESID 406 (P): CA 65.980 65.980 64.163 1.817 RESID 406 (P): CB 31.348 31.348 32.393 -1.045 RESID 407 (N): N 114.574 114.574 116.987 -2.413 RESID 407 (N): HA 4.390 4.390 4.459 -0.069 RESID 407 (N): C 177.863 177.863 177.593 0.270 RESID 407 (N): CA 55.308 55.308 55.569 -0.261 RESID 407 (N): CB 37.530 37.530 37.593 -0.063 RESID 407 (N): H 8.481 8.481 8.617 -0.136 RESID 408 (L): N 115.667 115.667 117.447 -1.780 RESID 408 (L): HA 3.861 3.861 4.131 -0.270 RESID 408 (L): C 177.708 177.708 178.231 -0.523 RESID 408 (L): CA 57.667 57.667 56.850 0.817 RESID 408 (L): CB 41.706 41.706 41.733 -0.027 RESID 408 (L): H 8.022 8.022 7.837 0.185 RESID 409 (S): N 109.209 109.209 112.596 -3.387 RESID 409 (S): HA 4.588 4.588 4.389 0.199 RESID 409 (S): C 173.870 173.870 174.632 -0.762 RESID 409 (S): CA 58.321 58.321 59.232 -0.911 RESID 409 (S): CB 63.855 63.855 63.528 0.327 RESID 409 (S): H 7.232 7.232 7.705 -0.473 RESID 410 (K): N 122.735 122.735 120.639 2.096 RESID 410 (K): HA 4.609 4.609 4.612 -0.003 RESID 410 (K): C 175.946 175.946 176.093 -0.147 RESID 410 (K): CA 55.463 55.463 54.127 1.336 RESID 410 (K): CB 34.422 34.422 33.776 0.646 RESID 410 (K): H 7.543 7.543 7.445 0.098 RESID 411 (T): N 110.944 110.944 110.932 0.012 RESID 411 (T): HA 5.003 5.003 4.835 0.168 RESID 411 (T): C 176.038 176.038 176.508 -0.470 RESID 411 (T): CA 60.221 60.221 60.637 -0.416 RESID 411 (T): CB 70.956 70.956 70.921 0.035 RESID 411 (T): H 8.980 8.980 8.056 0.924 RESID 412 (L): N 118.076 118.076 120.759 -2.683 RESID 412 (L): HA 3.961 3.961 3.998 -0.037 RESID 412 (L): C 179.227 179.227 178.728 0.499 RESID 412 (L): CA 58.321 58.321 58.410 -0.089 RESID 412 (L): CB 39.914 39.914 41.506 -1.592 RESID 412 (L): H 8.434 8.434 8.582 -0.148 RESID 413 (K): N 116.373 116.373 119.564 -3.191 RESID 413 (K): HA 4.285 4.285 3.881 0.404 RESID 413 (K): C 181.338 181.338 179.428 1.910 RESID 413 (K): CA 58.868 58.868 59.365 -0.498 RESID 413 (K): CB 32.606 32.606 32.112 0.494 RESID 413 (K): H 8.171 8.171 7.667 0.504 RESID 414 (E): N 123.731 123.731 119.622 4.109 RESID 414 (E): HA 4.072 4.072 4.108 -0.036 RESID 414 (E): C 179.202 179.202 178.567 0.635 RESID 414 (E): CA 58.868 58.868 58.817 0.051 RESID 414 (E): CB 29.566 29.566 29.047 0.519 RESID 414 (E): H 8.326 8.326 7.955 0.371 RESID 415 (L): N 119.008 119.008 116.843 2.165 RESID 415 (L): HA 4.218 4.218 4.145 0.073 RESID 415 (L): C 176.505 176.505 177.431 -0.926 RESID 415 (L): CA 55.822 55.822 55.311 0.511 RESID 415 (L): CB 43.012 43.012 42.187 0.825 RESID 415 (L): H 7.993 7.993 7.321 0.672 RESID 416 (G): N 105.578 105.578 106.277 -0.699 RESID 416 (G): C 174.505 174.505 174.701 -0.196 RESID 416 (G): CA 45.191 45.191 45.331 -0.140 RESID 416 (G): H 7.880 7.880 7.550 0.330 RESID 417 (L): N 119.201 119.201 121.154 -1.953 RESID 417 (L): HA 4.599 4.599 4.759 -0.160 RESID 417 (L): C 176.208 176.208 175.873 0.335 RESID 417 (L): CA 54.815 54.815 54.972 -0.157 RESID 417 (L): CB 41.867 41.867 43.396 -1.529 RESID 417 (L): H 7.466 7.466 7.419 0.047 RESID 418 (V): N 112.871 112.871 122.640 -9.769 RESID 418 (V): HA 4.782 4.782 4.536 0.246 RESID 418 (V): C 174.804 174.804 174.848 -0.044 RESID 418 (V): CA 59.070 59.070 58.840 0.230 RESID 418 (V): CB 35.557 35.557 35.891 -0.334 RESID 418 (V): H 8.003 8.003 8.049 -0.046 RESID 419 (D): N 119.972 119.972 122.808 -2.836 RESID 419 (D): HA 3.593 3.593 4.724 -1.131 RESID 419 (D): C 177.545 177.545 176.961 0.584 RESID 419 (D): CA 56.419 56.419 55.129 1.290 RESID 419 (D): CB 42.035 42.035 40.675 1.361 RESID 419 (D): H 8.250 8.250 8.662 -0.412 RESID 420 (G): N 116.020 116.020 113.065 2.955 RESID 420 (G): C 173.763 173.763 173.794 -0.031 RESID 420 (G): CA 45.354 45.354 44.600 0.754 RESID 420 (G): H 8.704 8.704 8.611 0.093 RESID 421 (Q): N 121.514 121.514 121.132 0.382 RESID 421 (Q): HA 4.048 4.048 4.289 -0.241 RESID 421 (Q): C 175.023 175.023 175.146 -0.123 RESID 421 (Q): CA 56.709 56.709 55.965 0.744 RESID 421 (Q): CB 29.511 29.511 30.003 -0.492 RESID 421 (Q): H 7.867 7.867 7.643 0.224 RESID 422 (E): N 123.859 123.859 123.874 -0.015 RESID 422 (E): HA 5.186 5.186 5.149 0.037 RESID 422 (E): C 176.877 176.877 176.029 0.848 RESID 422 (E): CA 55.786 55.786 55.326 0.460 RESID 422 (E): CB 31.509 31.509 31.107 0.402 RESID 422 (E): H 8.568 8.568 8.502 0.066 RESID 423 (L): N 125.867 125.867 125.139 0.728 RESID 423 (L): HA 5.080 5.080 4.491 0.589 RESID 423 (L): C 174.470 174.470 175.823 -1.353 RESID 423 (L): CA 53.686 53.686 54.112 -0.426 RESID 423 (L): CB 44.966 44.966 43.480 1.486 RESID 423 (L): H 9.313 9.313 9.142 0.171 RESID 424 (A): N 126.044 126.044 126.079 -0.035 RESID 424 (A): HA 5.206 5.206 4.846 0.360 RESID 424 (A): C 176.786 176.786 175.733 1.053 RESID 424 (A): CA 51.049 51.049 50.517 0.532 RESID 424 (A): CB 20.453 20.453 20.306 0.147 RESID 424 (A): H 8.918 8.918 8.914 0.004 RESID 425 (V): N 124.759 124.759 121.153 3.606 RESID 425 (V): HA 5.344 5.344 5.255 0.089 RESID 425 (V): C 173.757 173.757 173.849 -0.092 RESID 425 (V): CA 60.886 60.886 59.619 1.267 RESID 425 (V): CB 34.908 34.908 34.725 0.183 RESID 425 (V): H 9.357 9.357 8.146 1.211 RESID 426 (A): N 129.353 129.353 126.616 2.737 RESID 426 (A): HA 5.045 5.045 4.763 0.282 RESID 426 (A): C 175.938 175.938 175.273 0.665 RESID 426 (A): CA 50.133 50.133 50.439 -0.306 RESID 426 (A): CB 22.758 22.758 21.977 0.781 RESID 426 (A): H 8.502 8.502 8.810 -0.308 RESID 427 (D): N 120.165 120.165 122.641 -2.476 RESID 427 (D): HA 5.100 5.100 5.001 0.099 RESID 427 (D): C 176.669 176.669 176.569 0.100 RESID 427 (D): CA 54.491 54.491 52.501 1.990 RESID 427 (D): CB 46.891 46.891 44.609 2.281 RESID 427 (D): H 8.906 8.906 8.677 0.229 RESID 428 (V): N 119.201 119.201 117.934 1.267 RESID 428 (V): HA 4.153 4.153 4.253 -0.100 RESID 428 (V): C 177.085 177.085 176.794 0.291 RESID 428 (V): CA 63.992 63.992 64.358 -0.366 RESID 428 (V): CB 31.772 31.772 32.074 -0.302 RESID 428 (V): H 8.114 8.114 8.609 -0.495 RESID 429 (T): N 110.173 110.173 114.827 -4.654 RESID 429 (T): HA 4.235 4.235 4.435 -0.200 RESID 429 (T): C 174.905 174.905 174.788 0.117 RESID 429 (T): CA 63.533 63.533 62.825 0.708 RESID 429 (T): CB 70.613 70.613 69.669 0.944 RESID 429 (T): H 7.899 7.899 8.503 -0.604 RESID 430 (T): N 116.438 116.438 120.219 -3.781 RESID 430 (T): HA 5.132 5.132 4.765 0.367 RESID 430 (T): C 173.160 173.160 172.685 0.475 RESID 430 (T): CA 57.863 57.863 60.207 -2.344 RESID 430 (T): CB 71.050 71.050 69.903 1.147 RESID 430 (T): H 7.810 7.810 8.443 -0.633 RESID 431 (P): HA 4.582 4.582 4.464 0.118 RESID 431 (P): CA 64.086 64.086 62.996 1.090 RESID 431 (P): CB 31.995 31.995 32.139 -0.144 RESID 432 (Q): N 117.241 117.241 118.172 -0.931 RESID 432 (Q): HA 4.618 4.618 4.526 0.092 RESID 432 (Q): C 175.653 175.653 174.835 0.818 RESID 432 (Q): CA 54.491 54.491 54.442 0.049 RESID 432 (Q): CB 30.799 30.799 32.168 -1.369 RESID 432 (Q): H 7.786 7.786 7.638 0.148 RESID 433 (T): N 119.651 119.651 117.401 2.250 RESID 433 (T): HA 4.440 4.440 4.813 -0.373 RESID 433 (T): C 173.939 173.939 174.221 -0.282 RESID 433 (T): CA 63.792 63.792 62.141 1.651 RESID 433 (T): CB 70.357 70.357 69.326 1.031 RESID 433 (T): H 8.460 8.460 8.326 0.134 RESID 434 (V): N 128.068 128.068 127.617 0.451 RESID 434 (V): HA 4.153 4.153 4.212 -0.059 RESID 434 (V): C 174.083 174.083 174.439 -0.356 RESID 434 (V): CA 61.827 61.827 61.226 0.601 RESID 434 (V): CB 33.937 33.937 33.469 0.468 RESID 434 (V): H 9.275 9.275 8.154 1.121 RESID 435 (L): N 125.755 125.755 125.144 0.611 RESID 435 (L): HA 5.304 5.304 5.357 -0.053 RESID 435 (L): C 176.455 176.455 176.256 0.199 RESID 435 (L): CA 53.396 53.396 53.099 0.297 RESID 435 (L): CB 44.023 44.023 42.651 1.372 RESID 435 (L): H 8.169 8.169 8.547 -0.378 RESID 436 (F): N 120.743 120.743 122.746 -2.003 RESID 436 (F): HA 5.314 5.314 5.271 0.043 RESID 436 (F): C 174.788 174.788 175.046 -0.258 RESID 436 (F): CA 56.327 56.327 56.587 -0.261 RESID 436 (F): CB 43.330 43.330 43.005 0.325 RESID 436 (F): H 9.222 9.222 9.157 0.065 RESID 437 (K): N 123.120 123.120 123.196 -0.076 RESID 437 (K): HA 4.708 4.708 5.085 -0.377 RESID 437 (K): C 174.606 174.606 174.824 -0.218 RESID 437 (K): CA 55.139 55.139 55.335 -0.196 RESID 437 (K): CB 34.269 34.269 34.781 -0.512 RESID 437 (K): H 8.908 8.908 9.341 -0.433 RESID 438 (L): N 128.422 128.422 126.902 1.520 RESID 438 (L): HA 4.480 4.480 4.997 -0.517 RESID 438 (L): C 175.327 175.327 174.798 0.529 RESID 438 (L): CA 55.139 55.139 53.307 1.832 RESID 438 (L): CB 43.976 43.976 43.384 0.592 RESID 438 (L): H 8.755 8.755 8.208 0.547 RESID 439 (H): N 123.859 123.859 126.648 -2.789 RESID 439 (H): HA 5.180 5.180 4.836 0.344 RESID 439 (H): C 174.297 174.297 173.631 0.666 RESID 439 (H): CA 53.396 53.396 54.170 -0.774 RESID 439 (H): CB 30.786 30.786 32.781 -1.995 RESID 439 (H): H 8.891 8.891 9.371 -0.480 RESID 440 (F): N 123.544 123.544 123.609 -0.065 RESID 440 (F): HA 6.231 6.231 5.789 0.442 RESID 440 (F): C 178.229 178.229 176.666 1.563 RESID 440 (F): CA 53.690 53.690 57.050 -3.360 RESID 440 (F): CB 39.477 39.477 40.336 -0.859 RESID 440 (F): H 8.896 8.896 8.869 0.027 RESID 441 (T): N 114.382 114.382 119.718 -5.336 RESID 441 (T): HA 4.617 4.617 4.506 0.111 RESID 441 (T): C 173.867 173.867 173.816 0.051 RESID 441 (T): CA 61.327 61.327 62.026 -0.699 RESID 441 (T): CB 69.561 69.561 69.224 0.337 RESID 441 (T): H 7.973 7.973 8.510 -0.537 N HA C CA CB H RESID 348 (Q): -0.403 -0.003 -0.524 0.235 0.488 -0.000 RESID 349 (L): 2.225 -0.066 0.397 1.092 0.345 1.089 RESID 350 (P): ----- -0.147 0.476 -0.167 0.261 ----- RESID 351 (Q): -1.282 -0.106 0.739 1.836 -1.105 -0.246 RESID 352 (N): 3.597 -0.231 0.443 1.641 0.076 0.255 RESID 353 (I): 3.249 -0.088 -0.035 0.534 -0.862 -0.404 RESID 354 (Q): -2.390 0.070 0.189 0.445 -0.872 -0.319 RESID 355 (F): -4.464 -0.099 0.249 0.774 2.219 -0.828 RESID 356 (S): -1.465 -0.101 0.624 -0.097 0.445 0.083 RESID 357 (P): ----- -0.543 -1.421 0.112 -0.161 ----- RESID 358 (S): -3.230 0.010 -0.286 -0.423 1.250 -0.469 RESID 359 (A): -0.373 -0.116 1.270 0.566 -1.011 -0.187 RESID 360 (K): -3.244 0.258 2.077 -0.866 -1.055 0.159 RESID 361 (L): -2.280 -0.116 0.284 -0.059 -1.347 -0.041 RESID 362 (Q): -0.890 -0.362 -1.666 -0.423 1.468 1.150 RESID 363 (E): -1.934 0.061 0.900 0.370 1.271 -0.923 RESID 364 (V): 0.808 -0.143 -0.469 -0.433 -0.199 0.070 RESID 365 (L): 2.746 -0.069 0.163 1.323 1.177 0.284 RESID 366 (D): -0.103 -0.059 -0.334 0.182 -0.966 0.860 RESID 367 (Y): 2.466 0.006 1.219 1.385 -0.142 -0.471 RESID 368 (L): 0.105 -0.144 0.274 0.419 -0.235 0.700 RESID 369 (T): -3.141 0.132 2.771 0.394 0.367 -0.018 RESID 370 (N): 0.792 -0.097 1.602 1.346 -1.857 -0.105 RESID 371 (S): -0.058 0.005 1.059 -1.802 0.218 -0.671 RESID 372 (A): 7.275 -0.396 -1.300 0.413 -0.265 0.935 RESID 373 (S): -3.537 0.008 -0.800 -0.496 0.483 -0.319 RESID 374 (L): 2.714 0.034 -0.909 1.448 2.461 -0.351 RESID 375 (Q): -3.149 0.010 -1.835 -2.021 -0.022 0.519 RESID 376 (M): 6.461 -0.447 -0.390 1.797 -0.096 0.328 RESID 377 (K): 2.711 0.092 1.404 1.525 2.677 1.190 RESID 378 (S): -1.030 0.254 -1.066 -1.127 -0.572 2.726 RESID 379 (P): ----- 0.586 0.254 1.012 1.200 ----- RESID 380 (A): -1.193 0.883 1.433 0.388 0.504 0.142 RESID 381 (I): 0.404 0.223 0.584 1.205 2.191 0.435 RESID 382 (T): -0.051 0.239 -0.288 -0.140 0.009 0.824 RESID 383 (A): -3.411 -0.042 0.130 0.631 0.185 -0.260 RESID 384 (T): 2.538 -0.403 -0.300 1.477 -0.412 0.250 RESID 385 (L): 0.952 0.199 0.353 -0.182 1.800 -0.476 RESID 386 (E): -2.732 -0.080 0.505 0.476 -1.081 0.211 RESID 387 (G): -0.359 ----- 0.524 0.668 ----- 0.255 RESID 388 (K): -2.205 0.167 0.167 -0.351 1.061 0.019 RESID 389 (N): -2.111 -0.205 0.271 1.264 -0.223 -0.017 RESID 390 (R): 1.139 0.194 0.083 -0.277 0.415 0.151 RESID 391 (T): 1.138 -0.091 -0.772 0.844 -0.189 0.113 RESID 392 (L): -0.056 0.031 -0.540 -0.463 0.284 0.352 RESID 393 (Y): -4.187 0.393 -2.718 -0.011 1.835 -0.232 RESID 402 (E): 5.855 ----- ----- ----- ----- 0.015 RESID 403 (R): -3.121 0.273 ----- -0.174 1.222 -0.010 RESID 404 (T): -6.614 0.648 ----- ----- ----- 0.210 RESID 405 (R): 0.629 ----- ----- ----- ----- 0.859 RESID 406 (P): ----- 0.100 0.919 1.817 -1.045 ----- RESID 407 (N): -2.413 -0.069 0.270 -0.261 -0.063 -0.136 RESID 408 (L): -1.780 -0.270 -0.523 0.817 -0.027 0.185 RESID 409 (S): -3.387 0.199 -0.762 -0.911 0.327 -0.473 RESID 410 (K): 2.096 -0.003 -0.147 1.336 0.646 0.098 RESID 411 (T): 0.012 0.168 -0.470 -0.416 0.035 0.924 RESID 412 (L): -2.683 -0.037 0.499 -0.089 -1.592 -0.148 RESID 413 (K): -3.191 0.404 1.910 -0.498 0.494 0.504 RESID 414 (E): 4.109 -0.036 0.635 0.051 0.519 0.371 RESID 415 (L): 2.165 0.073 -0.926 0.511 0.825 0.672 RESID 416 (G): -0.699 ----- -0.196 -0.140 ----- 0.330 RESID 417 (L): -1.953 -0.160 0.335 -0.157 -1.529 0.047 RESID 418 (V): -9.769 0.246 -0.044 0.230 -0.334 -0.046 RESID 419 (D): -2.836 -1.131 0.584 1.290 1.361 -0.412 RESID 420 (G): 2.955 ----- -0.031 0.754 ----- 0.093 RESID 421 (Q): 0.382 -0.241 -0.123 0.744 -0.492 0.224 RESID 422 (E): -0.015 0.037 0.848 0.460 0.402 0.066 RESID 423 (L): 0.728 0.589 -1.353 -0.426 1.486 0.171 RESID 424 (A): -0.035 0.360 1.053 0.532 0.147 0.004 RESID 425 (V): 3.606 0.089 -0.092 1.267 0.183 1.211 RESID 426 (A): 2.737 0.282 0.665 -0.306 0.781 -0.308 RESID 427 (D): -2.476 0.099 0.100 1.990 2.281 0.229 RESID 428 (V): 1.267 -0.100 0.291 -0.366 -0.302 -0.495 RESID 429 (T): -4.654 -0.200 0.117 0.708 0.944 -0.604 RESID 430 (T): -3.781 0.367 0.475 -2.344 1.147 -0.633 RESID 431 (P): ----- 0.118 ----- 1.090 -0.144 ----- RESID 432 (Q): -0.931 0.092 0.818 0.049 -1.369 0.148 RESID 433 (T): 2.250 -0.373 -0.282 1.651 1.031 0.134 RESID 434 (V): 0.451 -0.059 -0.356 0.601 0.468 1.121 RESID 435 (L): 0.611 -0.053 0.199 0.297 1.372 -0.378 RESID 436 (F): -2.003 0.043 -0.258 -0.261 0.325 0.065 RESID 437 (K): -0.076 -0.377 -0.218 -0.196 -0.512 -0.433 RESID 438 (L): 1.520 -0.517 0.529 1.832 0.592 0.547 RESID 439 (H): -2.789 0.344 0.666 -0.774 -1.995 -0.480 RESID 440 (F): -0.065 0.442 1.563 -3.360 -0.859 0.027 RESID 441 (T): -5.336 0.111 0.051 -0.699 0.337 -0.537 DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 81 Average Difference: 0.459 +/- 2.893 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 88 Average Difference: -0.038 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.890 ppm Count: 82 Average Difference: -0.135 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 84 Average Difference: -0.282 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 81 Average Difference: -0.225 +/- 1.013 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 81 Average Difference: -0.123 +/- 0.566 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.600 -0.030 RESID 347 (S): C 174.335 174.335 174.532 -0.197 RESID 347 (S): CA 58.350 58.350 57.544 0.805 RESID 347 (S): CB 63.999 63.999 64.336 -0.337 RESID 348 (Q): N 122.478 122.478 123.042 -0.564 RESID 348 (Q): HA 4.430 4.430 4.641 -0.211 RESID 348 (Q): C 175.651 175.651 175.890 -0.239 RESID 348 (Q): CA 55.743 55.743 55.228 0.515 RESID 348 (Q): CB 29.750 29.750 29.425 0.324 RESID 348 (Q): H 8.532 8.532 8.607 -0.075 RESID 349 (L): N 125.369 125.369 123.149 2.220 RESID 349 (L): HA 4.634 4.634 4.429 0.205 RESID 349 (L): C 175.324 175.324 175.554 -0.230 RESID 349 (L): CA 53.197 53.197 53.093 0.104 RESID 349 (L): CB 41.867 41.867 41.172 0.695 RESID 349 (L): H 8.403 8.403 7.440 0.963 RESID 350 (P): HA 4.360 4.360 4.508 -0.148 RESID 350 (P): C 176.639 176.639 176.003 0.636 RESID 350 (P): CA 62.748 62.748 62.050 0.698 RESID 350 (P): CB 32.319 32.319 32.409 -0.090 RESID 351 (Q): N 121.707 121.707 123.404 -1.697 RESID 351 (Q): HA 4.428 4.428 4.528 -0.100 RESID 351 (Q): C 175.898 175.898 174.362 1.536 RESID 351 (Q): CA 55.678 55.678 53.975 1.703 RESID 351 (Q): CB 30.054 30.054 31.256 -1.202 RESID 351 (Q): H 8.255 8.255 8.622 -0.367 RESID 352 (N): N 123.275 123.275 123.128 0.147 RESID 352 (N): HA 5.470 5.470 5.722 -0.252 RESID 352 (N): C 175.324 175.324 174.924 0.400 RESID 352 (N): CA 54.009 54.009 51.986 2.023 RESID 352 (N): CB 40.414 40.414 40.150 0.265 RESID 352 (N): H 8.860 8.860 8.697 0.163 RESID 353 (I): N 119.104 119.104 115.976 3.128 RESID 353 (I): HA 4.625 4.625 4.781 -0.156 RESID 353 (I): C 173.669 173.669 173.888 -0.219 RESID 353 (I): CA 60.201 60.201 59.428 0.773 RESID 353 (I): CB 41.404 41.404 42.651 -1.247 RESID 353 (I): H 8.808 8.808 9.246 -0.438 RESID 354 (Q): N 122.671 122.671 121.373 1.298 RESID 354 (Q): HA 5.586 5.586 5.487 0.099 RESID 354 (Q): C 174.274 174.274 174.304 -0.030 RESID 354 (Q): CA 54.491 54.491 54.492 -0.001 RESID 354 (Q): CB 31.120 31.120 31.551 -0.431 RESID 354 (Q): H 8.021 8.021 8.253 -0.232 RESID 355 (F): N 120.679 120.679 123.128 -2.449 RESID 355 (F): HA 4.635 4.635 4.817 -0.182 RESID 355 (F): C 174.715 174.715 174.338 0.377 RESID 355 (F): CA 57.226 57.226 56.678 0.548 RESID 355 (F): CB 45.969 45.969 43.357 2.612 RESID 355 (F): H 8.403 8.403 9.279 -0.876 RESID 356 (S): N 116.116 116.116 117.723 -1.607 RESID 356 (S): HA 5.020 5.020 5.390 -0.370 RESID 356 (S): C 174.917 174.917 174.284 0.633 RESID 356 (S): CA 56.110 56.110 56.043 0.067 RESID 356 (S): CB 63.879 63.879 62.966 0.913 RESID 356 (S): H 8.757 8.757 8.667 0.090 RESID 357 (P): HA 3.776 3.776 4.252 -0.476 RESID 357 (P): C 176.155 176.155 177.595 -1.440 RESID 357 (P): CA 64.886 64.886 65.136 -0.250 RESID 357 (P): CB 31.222 31.222 31.540 -0.318 RESID 358 (S): N 107.859 107.859 111.650 -3.791 RESID 358 (S): HA 4.388 4.388 4.371 0.017 RESID 358 (S): C 173.972 173.972 173.598 0.374 RESID 358 (S): CA 57.728 57.728 59.496 -1.768 RESID 358 (S): CB 63.879 63.879 62.927 0.952 RESID 358 (S): H 7.636 7.636 8.320 -0.684 RESID 359 (A): N 126.012 126.012 124.100 1.912 RESID 359 (A): HA 4.320 4.320 4.352 -0.032 RESID 359 (A): C 177.288 177.288 175.803 1.485 RESID 359 (A): CA 52.849 52.849 52.316 0.533 RESID 359 (A): CB 19.372 19.372 19.851 -0.479 RESID 359 (A): H 7.937 7.937 7.856 0.081 RESID 360 (K): N 119.699 119.699 121.271 -1.572 RESID 360 (K): HA 4.751 4.751 4.721 0.030 RESID 360 (K): C 179.638 179.638 177.502 2.136 RESID 360 (K): CA 54.815 54.815 55.024 -0.209 RESID 360 (K): CB 33.127 33.127 33.365 -0.238 RESID 360 (K): H 8.523 8.523 8.266 0.257 RESID 361 (L): N 123.297 123.297 123.262 0.035 RESID 361 (L): HA 3.828 3.828 3.962 -0.134 RESID 361 (L): C 178.714 178.714 177.973 0.741 RESID 361 (L): CA 58.321 58.321 58.582 -0.261 RESID 361 (L): CB 40.240 40.240 41.800 -1.560 RESID 361 (L): H 8.383 8.383 8.189 0.194 RESID 362 (Q): N 117.900 117.900 118.598 -0.698 RESID 362 (Q): HA 3.621 3.621 3.833 -0.212 RESID 362 (Q): C 176.370 176.370 177.987 -1.617 RESID 362 (Q): CA 58.547 58.547 59.441 -0.894 RESID 362 (Q): CB 29.442 29.442 28.713 0.729 RESID 362 (Q): H 8.766 8.766 7.930 0.836 RESID 363 (E): N 116.341 116.341 119.169 -2.828 RESID 363 (E): HA 4.201 4.201 4.383 -0.182 RESID 363 (E): C 180.135 180.135 179.446 0.689 RESID 363 (E): CA 59.669 59.669 58.751 0.918 RESID 363 (E): CB 29.870 29.870 28.939 0.931 RESID 363 (E): H 7.783 7.783 8.372 -0.589 RESID 364 (V): N 120.647 120.647 120.043 0.604 RESID 364 (V): HA 3.421 3.421 3.503 -0.082 RESID 364 (V): C 177.380 177.380 177.923 -0.543 RESID 364 (V): CA 65.433 65.433 66.011 -0.578 RESID 364 (V): CB 30.964 30.964 31.240 -0.276 RESID 364 (V): H 7.224 7.224 7.715 -0.491 RESID 365 (L): N 120.743 120.743 119.466 1.277 RESID 365 (L): HA 3.916 3.916 3.809 0.107 RESID 365 (L): C 178.974 178.974 178.813 0.161 RESID 365 (L): CA 58.612 58.612 57.751 0.861 RESID 365 (L): CB 41.425 41.425 41.595 -0.170 RESID 365 (L): H 7.517 7.517 7.374 0.143 RESID 366 (D): N 119.329 119.329 117.863 1.466 RESID 366 (D): HA 4.306 4.306 4.480 -0.174 RESID 366 (D): C 177.992 177.992 177.652 0.340 RESID 366 (D): CA 57.405 57.405 56.360 1.045 RESID 366 (D): CB 40.265 40.265 40.709 -0.444 RESID 366 (D): H 8.805 8.805 7.903 0.902 RESID 367 (Y): N 121.643 121.643 119.130 2.513 RESID 367 (Y): HA 4.305 4.305 4.267 0.038 RESID 367 (Y): C 177.701 177.701 176.659 1.042 RESID 367 (Y): CA 61.777 61.777 60.440 1.337 RESID 367 (Y): CB 38.801 38.801 39.083 -0.282 RESID 367 (Y): H 7.718 7.718 7.547 0.171 RESID 368 (L): N 118.414 118.414 118.460 -0.046 RESID 368 (L): HA 3.910 3.910 4.114 -0.204 RESID 368 (L): C 178.019 178.019 178.206 -0.187 RESID 368 (L): CA 57.773 57.773 57.270 0.503 RESID 368 (L): CB 42.032 42.032 42.066 -0.034 RESID 368 (L): H 8.060 8.060 7.506 0.554 RESID 369 (T): N 106.606 106.606 110.328 -3.722 RESID 369 (T): HA 4.507 4.507 4.352 0.155 RESID 369 (T): C 176.576 176.576 174.030 2.546 RESID 369 (T): CA 63.245 63.245 62.785 0.460 RESID 369 (T): CB 70.517 70.517 70.015 0.502 RESID 369 (T): H 8.017 8.017 7.933 0.084 RESID 370 (N): N 118.847 118.847 120.106 -1.259 RESID 370 (N): HA 4.846 4.846 4.954 -0.108 RESID 370 (N): C 176.455 176.455 174.584 1.871 RESID 370 (N): CA 53.944 53.944 52.669 1.275 RESID 370 (N): CB 39.718 39.718 41.338 -1.620 RESID 370 (N): H 8.149 8.149 8.404 -0.255 RESID 371 (S): N 116.888 116.888 118.674 -1.786 RESID 371 (S): HA 4.375 4.375 4.463 -0.088 RESID 371 (S): C 176.257 176.257 175.060 1.197 RESID 371 (S): CA 59.603 59.603 60.536 -0.933 RESID 371 (S): CB 63.792 63.792 63.450 0.342 RESID 371 (S): H 7.889 7.889 8.756 -0.867 RESID 372 (A): N 128.743 128.743 120.851 7.892 RESID 372 (A): HA 4.228 4.228 4.644 -0.416 RESID 372 (A): C 178.538 178.538 179.694 -1.156 RESID 372 (A): CA 54.491 54.491 53.883 0.608 RESID 372 (A): CB 18.772 18.772 18.663 0.109 RESID 372 (A): H 8.836 8.836 8.063 0.773 RESID 373 (S): N 110.751 110.751 114.589 -3.838 RESID 373 (S): HA 4.426 4.426 4.459 -0.033 RESID 373 (S): C 174.548 174.548 175.517 -0.969 RESID 373 (S): CA 59.415 59.415 60.504 -1.089 RESID 373 (S): CB 63.394 63.394 63.135 0.259 RESID 373 (S): H 8.069 8.069 8.346 -0.277 RESID 374 (L): N 122.012 122.012 120.510 1.502 RESID 374 (L): HA 4.465 4.465 4.523 -0.058 RESID 374 (L): C 175.716 175.716 176.187 -0.471 RESID 374 (L): CA 56.132 56.132 53.740 2.392 RESID 374 (L): CB 44.295 44.295 41.633 2.662 RESID 374 (L): H 7.547 7.547 8.134 -0.587 RESID 375 (Q): N 116.052 116.052 118.911 -2.859 RESID 375 (Q): HA 4.003 4.003 4.097 -0.094 RESID 375 (Q): C 175.498 175.498 177.105 -1.607 RESID 375 (Q): CA 56.434 56.434 58.428 -1.994 RESID 375 (Q): CB 27.948 27.948 28.129 -0.181 RESID 375 (Q): H 8.060 8.060 7.683 0.377 RESID 376 (M): N 117.691 117.691 116.143 1.548 RESID 376 (M): HA 4.283 4.283 4.567 -0.284 RESID 376 (M): C 175.843 175.843 175.933 -0.090 RESID 376 (M): CA 57.728 57.728 56.435 1.293 RESID 376 (M): CB 33.451 33.451 33.384 0.067 RESID 376 (M): H 8.211 8.211 8.009 0.202 RESID 377 (K): N 122.028 122.028 119.228 2.800 RESID 377 (K): HA 4.414 4.414 4.261 0.153 RESID 377 (K): C 177.837 177.837 176.697 1.140 RESID 377 (K): CA 58.052 58.052 56.862 1.190 RESID 377 (K): CB 34.994 34.994 32.110 2.884 RESID 377 (K): H 9.461 9.461 8.171 1.290 RESID 378 (S): N 115.056 115.056 116.531 -1.475 RESID 378 (S): HA 4.650 4.650 4.595 0.055 RESID 378 (S): C 172.026 172.026 173.068 -1.042 RESID 378 (S): CA 55.038 55.038 56.465 -1.427 RESID 378 (S): CB 62.908 62.908 63.490 -0.582 RESID 378 (S): H 10.101 10.101 7.595 2.506 RESID 379 (P): HA 5.043 5.043 4.211 0.832 RESID 379 (P): C 175.422 175.422 175.252 0.170 RESID 379 (P): CA 63.792 63.792 63.313 0.479 RESID 379 (P): CB 33.703 33.703 31.878 1.825 RESID 380 (A): N 121.498 121.498 124.641 -3.143 RESID 380 (A): HA 5.137 5.137 4.209 0.928 RESID 380 (A): C 177.313 177.313 175.572 1.741 RESID 380 (A): CA 50.661 50.661 50.023 0.638 RESID 380 (A): CB 22.118 22.118 21.583 0.535 RESID 380 (A): H 8.894 8.894 8.685 0.209 RESID 381 (I): N 120.470 120.470 125.249 -4.779 RESID 381 (I): HA 4.967 4.967 4.619 0.348 RESID 381 (I): C 175.314 175.314 175.278 0.036 RESID 381 (I): CA 61.056 61.056 60.396 0.660 RESID 381 (I): CB 41.364 41.364 39.372 1.992 RESID 381 (I): H 9.038 9.038 8.827 0.211 RESID 382 (T): N 123.297 123.297 123.560 -0.263 RESID 382 (T): HA 5.252 5.252 4.973 0.279 RESID 382 (T): C 172.289 172.289 172.516 -0.227 RESID 382 (T): CA 60.977 60.977 61.114 -0.137 RESID 382 (T): CB 71.919 71.919 71.364 0.555 RESID 382 (T): H 9.363 9.363 8.221 1.142 RESID 383 (A): N 123.340 123.340 127.913 -4.573 RESID 383 (A): HA 4.935 4.935 4.923 0.012 RESID 383 (A): C 175.743 175.743 175.593 0.150 RESID 383 (A): CA 51.147 51.147 51.133 0.014 RESID 383 (A): CB 22.758 22.758 22.623 0.135 RESID 383 (A): H 8.896 8.896 9.082 -0.186 RESID 384 (T): N 118.815 118.815 115.659 3.156 RESID 384 (T): HA 4.892 4.892 5.319 -0.427 RESID 384 (T): C 174.098 174.098 174.478 -0.380 RESID 384 (T): CA 62.310 62.310 60.520 1.790 RESID 384 (T): CB 69.263 69.263 69.792 -0.529 RESID 384 (T): H 8.968 8.968 8.356 0.612 RESID 385 (L): N 128.711 128.711 121.926 6.785 RESID 385 (L): HA 4.791 4.791 4.840 -0.049 RESID 385 (L): C 176.479 176.479 176.748 -0.269 RESID 385 (L): CA 53.944 53.944 54.209 -0.265 RESID 385 (L): CB 44.966 44.966 44.589 0.377 RESID 385 (L): H 8.667 8.667 9.035 -0.368 RESID 386 (E): N 124.470 124.470 123.490 0.980 RESID 386 (E): HA 3.936 3.936 3.845 0.091 RESID 386 (E): C 176.878 176.878 176.908 -0.030 RESID 386 (E): CA 57.226 57.226 56.382 0.844 RESID 386 (E): CB 27.735 27.735 29.165 -1.430 RESID 386 (E): H 9.547 9.547 9.428 0.119 RESID 387 (G): N 104.068 104.068 102.079 1.989 RESID 387 (G): C 173.993 173.993 174.521 -0.528 RESID 387 (G): CA 45.596 45.596 45.423 0.173 RESID 387 (G): H 8.578 8.578 8.402 0.176 RESID 388 (K): N 120.422 120.422 122.070 -1.648 RESID 388 (K): HA 4.701 4.701 4.612 0.089 RESID 388 (K): C 175.054 175.054 174.939 0.115 RESID 388 (K): CA 54.491 54.491 54.305 0.186 RESID 388 (K): CB 34.968 34.968 34.138 0.830 RESID 388 (K): H 7.826 7.826 7.957 -0.131 RESID 389 (N): N 122.606 122.606 119.850 2.756 RESID 389 (N): HA 4.895 4.895 5.074 -0.179 RESID 389 (N): C 174.905 174.905 175.028 -0.123 RESID 389 (N): CA 53.944 53.944 52.928 1.016 RESID 389 (N): CB 39.229 39.229 39.539 -0.310 RESID 389 (N): H 8.827 8.827 8.705 0.122 RESID 390 (R): N 125.867 125.867 125.478 0.389 RESID 390 (R): HA 4.756 4.756 4.706 0.050 RESID 390 (R): C 175.224 175.224 174.989 0.235 RESID 390 (R): CA 54.491 54.491 54.253 0.238 RESID 390 (R): CB 32.973 32.973 32.140 0.833 RESID 390 (R): H 9.220 9.220 9.135 0.085 RESID 391 (T): N 122.574 122.574 122.949 -0.375 RESID 391 (T): HA 4.289 4.289 4.505 -0.216 RESID 391 (T): C 174.010 174.010 173.948 0.062 RESID 391 (T): CA 63.509 63.509 62.560 0.949 RESID 391 (T): CB 68.716 68.716 69.634 -0.918 RESID 391 (T): H 8.940 8.940 8.664 0.276 RESID 392 (L): N 128.647 128.647 125.497 3.150 RESID 392 (L): HA 4.339 4.339 4.464 -0.125 RESID 392 (L): C 176.670 176.670 176.552 0.118 RESID 392 (L): CA 56.132 56.132 54.982 1.150 RESID 392 (L): CB 42.678 42.678 42.198 0.480 RESID 392 (L): H 9.096 9.096 8.550 0.546 RESID 393 (Y): N 113.514 113.514 119.328 -5.814 RESID 393 (Y): HA 4.618 4.618 4.258 0.360 RESID 393 (Y): C 173.455 173.455 176.089 -2.634 RESID 393 (Y): CA 59.415 59.415 59.825 -0.410 RESID 393 (Y): CB 41.384 41.384 39.679 1.705 RESID 393 (Y): H 7.562 7.562 7.610 -0.048 RESID 402 (E): N 128.181 128.181 124.395 3.786 RESID 402 (E): H 8.645 8.645 8.241 0.404 RESID 403 (R): N 117.080 117.080 123.498 -6.418 RESID 403 (R): HA 4.302 4.302 4.551 -0.249 RESID 403 (R): CA 58.321 58.321 55.722 2.599 RESID 403 (R): CB 31.165 31.165 29.588 1.577 RESID 403 (R): H 8.278 8.278 7.855 0.423 RESID 404 (T): N 108.390 108.390 112.461 -4.071 RESID 404 (T): HA 4.932 4.932 4.223 0.709 RESID 404 (T): H 8.301 8.301 8.048 0.253 RESID 405 (R): N 126.639 126.639 116.563 10.076 RESID 405 (R): H 8.549 8.549 7.620 0.929 RESID 406 (P): HA 4.431 4.431 4.247 0.184 RESID 406 (P): C 178.434 178.434 177.307 1.127 RESID 406 (P): CA 65.980 65.980 65.631 0.349 RESID 406 (P): CB 31.348 31.348 31.897 -0.549 RESID 407 (N): N 114.574 114.574 116.686 -2.112 RESID 407 (N): HA 4.390 4.390 4.461 -0.071 RESID 407 (N): C 177.863 177.863 177.807 0.056 RESID 407 (N): CA 55.308 55.308 55.400 -0.092 RESID 407 (N): CB 37.530 37.530 36.800 0.730 RESID 407 (N): H 8.481 8.481 8.735 -0.254 RESID 408 (L): N 115.667 115.667 119.921 -4.254 RESID 408 (L): HA 3.861 3.861 4.170 -0.308 RESID 408 (L): C 177.708 177.708 178.581 -0.873 RESID 408 (L): CA 57.667 57.667 57.219 0.448 RESID 408 (L): CB 41.706 41.706 41.454 0.252 RESID 408 (L): H 8.022 8.022 7.995 0.027 RESID 409 (S): N 109.209 109.209 111.355 -2.146 RESID 409 (S): HA 4.588 4.588 4.445 0.143 RESID 409 (S): C 173.870 173.870 174.321 -0.451 RESID 409 (S): CA 58.321 58.321 59.483 -1.162 RESID 409 (S): CB 63.855 63.855 63.596 0.259 RESID 409 (S): H 7.232 7.232 7.562 -0.330 RESID 410 (K): N 122.735 122.735 121.009 1.726 RESID 410 (K): HA 4.609 4.609 4.465 0.144 RESID 410 (K): C 175.946 175.946 175.883 0.063 RESID 410 (K): CA 55.463 55.463 55.271 0.192 RESID 410 (K): CB 34.422 34.422 34.451 -0.029 RESID 410 (K): H 7.543 7.543 7.273 0.270 RESID 411 (T): N 110.944 110.944 111.363 -0.419 RESID 411 (T): HA 5.003 5.003 4.709 0.294 RESID 411 (T): C 176.038 176.038 176.543 -0.505 RESID 411 (T): CA 60.221 60.221 60.512 -0.291 RESID 411 (T): CB 70.956 70.956 70.685 0.271 RESID 411 (T): H 8.980 8.980 8.158 0.822 RESID 412 (L): N 118.076 118.076 121.093 -3.017 RESID 412 (L): HA 3.961 3.961 3.989 -0.028 RESID 412 (L): C 179.227 179.227 178.773 0.454 RESID 412 (L): CA 58.321 58.321 58.697 -0.376 RESID 412 (L): CB 39.914 39.914 41.445 -1.531 RESID 412 (L): H 8.434 8.434 8.981 -0.547 RESID 413 (K): N 116.373 116.373 120.228 -3.855 RESID 413 (K): HA 4.285 4.285 3.890 0.395 RESID 413 (K): C 181.338 181.338 179.652 1.686 RESID 413 (K): CA 58.868 58.868 59.470 -0.602 RESID 413 (K): CB 32.606 32.606 32.198 0.408 RESID 413 (K): H 8.171 8.171 7.625 0.546 RESID 414 (E): N 123.731 123.731 119.591 4.140 RESID 414 (E): HA 4.072 4.072 4.090 -0.018 RESID 414 (E): C 179.202 179.202 178.791 0.411 RESID 414 (E): CA 58.868 58.868 58.840 0.028 RESID 414 (E): CB 29.566 29.566 29.302 0.264 RESID 414 (E): H 8.326 8.326 7.840 0.486 RESID 415 (L): N 119.008 119.008 117.508 1.500 RESID 415 (L): HA 4.218 4.218 4.201 0.017 RESID 415 (L): C 176.505 176.505 177.791 -1.286 RESID 415 (L): CA 55.822 55.822 55.493 0.329 RESID 415 (L): CB 43.012 43.012 42.226 0.786 RESID 415 (L): H 7.993 7.993 7.641 0.352 RESID 416 (G): N 105.578 105.578 106.619 -1.041 RESID 416 (G): C 174.505 174.505 174.564 -0.059 RESID 416 (G): CA 45.191 45.191 45.187 0.004 RESID 416 (G): H 7.880 7.880 7.563 0.317 RESID 417 (L): N 119.201 119.201 122.763 -3.562 RESID 417 (L): HA 4.599 4.599 4.627 -0.028 RESID 417 (L): C 176.208 176.208 175.814 0.394 RESID 417 (L): CA 54.815 54.815 54.785 0.030 RESID 417 (L): CB 41.867 41.867 43.167 -1.300 RESID 417 (L): H 7.466 7.466 7.889 -0.423 RESID 418 (V): N 112.871 112.871 119.798 -6.927 RESID 418 (V): HA 4.782 4.782 4.600 0.182 RESID 418 (V): C 174.804 174.804 174.690 0.114 RESID 418 (V): CA 59.070 59.070 59.406 -0.336 RESID 418 (V): CB 35.557 35.557 35.214 0.343 RESID 418 (V): H 8.003 8.003 7.953 0.050 RESID 419 (D): N 119.972 119.972 123.704 -3.732 RESID 419 (D): HA 3.593 3.593 4.660 -1.067 RESID 419 (D): C 177.545 177.545 177.321 0.224 RESID 419 (D): CA 56.419 56.419 55.640 0.779 RESID 419 (D): CB 42.035 42.035 41.310 0.725 RESID 419 (D): H 8.250 8.250 8.684 -0.434 RESID 420 (G): N 116.020 116.020 115.450 0.570 RESID 420 (G): C 173.763 173.763 173.525 0.238 RESID 420 (G): CA 45.354 45.354 44.681 0.673 RESID 420 (G): H 8.704 8.704 8.730 -0.026 RESID 421 (Q): N 121.514 121.514 121.121 0.393 RESID 421 (Q): HA 4.048 4.048 4.326 -0.278 RESID 421 (Q): C 175.023 175.023 175.010 0.013 RESID 421 (Q): CA 56.709 56.709 55.539 1.170 RESID 421 (Q): CB 29.511 29.511 30.093 -0.583 RESID 421 (Q): H 7.867 7.867 7.460 0.407 RESID 422 (E): N 123.859 123.859 125.083 -1.224 RESID 422 (E): HA 5.186 5.186 5.339 -0.153 RESID 422 (E): C 176.877 176.877 176.074 0.803 RESID 422 (E): CA 55.786 55.786 55.129 0.657 RESID 422 (E): CB 31.509 31.509 30.988 0.521 RESID 422 (E): H 8.568 8.568 8.528 0.040 RESID 423 (L): N 125.867 125.867 125.686 0.181 RESID 423 (L): HA 5.080 5.080 4.560 0.520 RESID 423 (L): C 174.470 174.470 175.554 -1.084 RESID 423 (L): CA 53.686 53.686 53.765 -0.079 RESID 423 (L): CB 44.966 44.966 44.138 0.828 RESID 423 (L): H 9.313 9.313 9.053 0.260 RESID 424 (A): N 126.044 126.044 126.635 -0.591 RESID 424 (A): HA 5.206 5.206 4.680 0.526 RESID 424 (A): C 176.786 176.786 175.604 1.182 RESID 424 (A): CA 51.049 51.049 51.027 0.022 RESID 424 (A): CB 20.453 20.453 19.849 0.604 RESID 424 (A): H 8.918 8.918 8.483 0.435 RESID 425 (V): N 124.759 124.759 124.681 0.078 RESID 425 (V): HA 5.344 5.344 5.373 -0.029 RESID 425 (V): C 173.757 173.757 174.573 -0.816 RESID 425 (V): CA 60.886 60.886 60.185 0.701 RESID 425 (V): CB 34.908 34.908 34.864 0.044 RESID 425 (V): H 9.357 9.357 8.779 0.578 RESID 426 (A): N 129.353 129.353 129.294 0.059 RESID 426 (A): HA 5.045 5.045 4.891 0.154 RESID 426 (A): C 175.938 175.938 175.308 0.630 RESID 426 (A): CA 50.133 50.133 50.076 0.057 RESID 426 (A): CB 22.758 22.758 22.886 -0.128 RESID 426 (A): H 8.502 8.502 8.703 -0.201 RESID 427 (D): N 120.165 120.165 121.965 -1.800 RESID 427 (D): HA 5.100 5.100 4.908 0.192 RESID 427 (D): C 176.669 176.669 176.562 0.107 RESID 427 (D): CA 54.491 54.491 53.272 1.219 RESID 427 (D): CB 46.891 46.891 44.253 2.638 RESID 427 (D): H 8.906 8.906 8.125 0.781 RESID 428 (V): N 119.201 119.201 115.401 3.800 RESID 428 (V): HA 4.153 4.153 4.100 0.053 RESID 428 (V): C 177.085 177.085 176.694 0.391 RESID 428 (V): CA 63.992 63.992 64.246 -0.254 RESID 428 (V): CB 31.772 31.772 31.848 -0.076 RESID 428 (V): H 8.114 8.114 8.588 -0.474 RESID 429 (T): N 110.173 110.173 115.977 -5.804 RESID 429 (T): HA 4.235 4.235 4.243 -0.008 RESID 429 (T): C 174.905 174.905 174.263 0.642 RESID 429 (T): CA 63.533 63.533 64.034 -0.501 RESID 429 (T): CB 70.613 70.613 69.338 1.275 RESID 429 (T): H 7.899 7.899 8.331 -0.432 RESID 430 (T): N 116.438 116.438 116.852 -0.414 RESID 430 (T): HA 5.132 5.132 4.761 0.371 RESID 430 (T): C 173.160 173.160 172.943 0.217 RESID 430 (T): CA 57.863 57.863 60.020 -2.157 RESID 430 (T): CB 71.050 71.050 70.465 0.585 RESID 430 (T): H 7.810 7.810 7.384 0.426 RESID 431 (P): HA 4.582 4.582 4.560 0.022 RESID 431 (P): CA 64.086 64.086 63.206 0.880 RESID 431 (P): CB 31.995 31.995 32.137 -0.142 RESID 432 (Q): N 117.241 117.241 118.513 -1.272 RESID 432 (Q): HA 4.618 4.618 4.604 0.014 RESID 432 (Q): C 175.653 175.653 175.068 0.585 RESID 432 (Q): CA 54.491 54.491 54.839 -0.348 RESID 432 (Q): CB 30.799 30.799 30.019 0.780 RESID 432 (Q): H 7.786 7.786 7.854 -0.068 RESID 433 (T): N 119.651 119.651 113.974 5.677 RESID 433 (T): HA 4.440 4.440 4.861 -0.421 RESID 433 (T): C 173.939 173.939 174.050 -0.111 RESID 433 (T): CA 63.792 63.792 60.743 3.049 RESID 433 (T): CB 70.357 70.357 70.058 0.299 RESID 433 (T): H 8.460 8.460 8.200 0.260 RESID 434 (V): N 128.068 128.068 118.856 9.212 RESID 434 (V): HA 4.153 4.153 4.607 -0.454 RESID 434 (V): C 174.083 174.083 173.906 0.177 RESID 434 (V): CA 61.827 61.827 59.462 2.365 RESID 434 (V): CB 33.937 33.937 34.273 -0.335 RESID 434 (V): H 9.275 9.275 9.002 0.273 RESID 435 (L): N 125.755 125.755 123.507 2.248 RESID 435 (L): HA 5.304 5.304 5.379 -0.075 RESID 435 (L): C 176.455 176.455 176.073 0.382 RESID 435 (L): CA 53.396 53.396 53.308 0.088 RESID 435 (L): CB 44.023 44.023 44.239 -0.215 RESID 435 (L): H 8.169 8.169 8.325 -0.156 RESID 436 (F): N 120.743 120.743 121.280 -0.537 RESID 436 (F): HA 5.314 5.314 5.553 -0.239 RESID 436 (F): C 174.788 174.788 175.121 -0.333 RESID 436 (F): CA 56.327 56.327 56.268 0.059 RESID 436 (F): CB 43.330 43.330 43.248 0.082 RESID 436 (F): H 9.222 9.222 9.328 -0.106 RESID 437 (K): N 123.120 123.120 123.381 -0.261 RESID 437 (K): HA 4.708 4.708 5.103 -0.395 RESID 437 (K): C 174.606 174.606 174.927 -0.321 RESID 437 (K): CA 55.139 55.139 55.444 -0.305 RESID 437 (K): CB 34.269 34.269 34.547 -0.278 RESID 437 (K): H 8.908 8.908 9.257 -0.349 RESID 438 (L): N 128.422 128.422 126.854 1.568 RESID 438 (L): HA 4.480 4.480 4.962 -0.482 RESID 438 (L): C 175.327 175.327 174.667 0.660 RESID 438 (L): CA 55.139 55.139 53.363 1.776 RESID 438 (L): CB 43.976 43.976 43.610 0.366 RESID 438 (L): H 8.755 8.755 8.357 0.398 RESID 439 (H): N 123.859 123.859 125.603 -1.744 RESID 439 (H): HA 5.180 5.180 5.071 0.109 RESID 439 (H): C 174.297 174.297 174.054 0.243 RESID 439 (H): CA 53.396 53.396 53.995 -0.599 RESID 439 (H): CB 30.786 30.786 32.903 -2.117 RESID 439 (H): H 8.891 8.891 9.190 -0.299 RESID 440 (F): N 123.544 123.544 124.682 -1.138 RESID 440 (F): HA 6.231 6.231 5.681 0.550 RESID 440 (F): C 178.229 178.229 176.435 1.794 RESID 440 (F): CA 53.690 53.690 57.458 -3.768 RESID 440 (F): CB 39.477 39.477 39.780 -0.303 RESID 440 (F): H 8.896 8.896 8.985 -0.089 RESID 441 (T): N 114.382 114.382 120.126 -5.744 RESID 441 (T): HA 4.617 4.617 4.658 -0.041 RESID 441 (T): C 173.867 173.867 173.383 0.484 RESID 441 (T): CA 61.327 61.327 60.557 0.770 RESID 441 (T): CB 69.561 69.561 70.012 -0.451 RESID 441 (T): H 7.973 7.973 8.842 -0.869 N HA C CA CB H RESID 348 (Q): -0.564 -0.211 -0.239 0.515 0.324 -0.075 RESID 349 (L): 2.220 0.205 -0.230 0.104 0.695 0.963 RESID 350 (P): ----- -0.148 0.636 0.698 -0.090 ----- RESID 351 (Q): -1.697 -0.100 1.536 1.703 -1.202 -0.367 RESID 352 (N): 0.147 -0.252 0.400 2.023 0.265 0.163 RESID 353 (I): 3.128 -0.156 -0.219 0.773 -1.247 -0.438 RESID 354 (Q): 1.298 0.099 -0.030 -0.001 -0.431 -0.232 RESID 355 (F): -2.449 -0.182 0.377 0.548 2.612 -0.876 RESID 356 (S): -1.607 -0.370 0.633 0.067 0.913 0.090 RESID 357 (P): ----- -0.476 -1.440 -0.250 -0.318 ----- RESID 358 (S): -3.791 0.017 0.374 -1.768 0.952 -0.684 RESID 359 (A): 1.912 -0.032 1.485 0.533 -0.479 0.081 RESID 360 (K): -1.572 0.030 2.136 -0.209 -0.238 0.257 RESID 361 (L): 0.035 -0.134 0.741 -0.261 -1.560 0.194 RESID 362 (Q): -0.698 -0.212 -1.617 -0.894 0.729 0.836 RESID 363 (E): -2.828 -0.182 0.689 0.918 0.931 -0.589 RESID 364 (V): 0.604 -0.082 -0.543 -0.578 -0.276 -0.491 RESID 365 (L): 1.277 0.107 0.161 0.861 -0.170 0.143 RESID 366 (D): 1.466 -0.174 0.340 1.045 -0.444 0.902 RESID 367 (Y): 2.513 0.038 1.042 1.337 -0.282 0.171 RESID 368 (L): -0.046 -0.204 -0.187 0.503 -0.034 0.554 RESID 369 (T): -3.722 0.155 2.546 0.460 0.502 0.084 RESID 370 (N): -1.259 -0.108 1.871 1.275 -1.620 -0.255 RESID 371 (S): -1.786 -0.088 1.197 -0.933 0.342 -0.867 RESID 372 (A): 7.892 -0.416 -1.156 0.608 0.109 0.773 RESID 373 (S): -3.838 -0.033 -0.969 -1.089 0.259 -0.277 RESID 374 (L): 1.502 -0.058 -0.471 2.392 2.662 -0.587 RESID 375 (Q): -2.859 -0.094 -1.607 -1.994 -0.181 0.377 RESID 376 (M): 1.548 -0.284 -0.090 1.293 0.067 0.202 RESID 377 (K): 2.800 0.153 1.140 1.190 2.884 1.290 RESID 378 (S): -1.475 0.055 -1.042 -1.427 -0.582 2.506 RESID 379 (P): ----- 0.832 0.170 0.479 1.825 ----- RESID 380 (A): -3.143 0.928 1.741 0.638 0.535 0.209 RESID 381 (I): -4.779 0.348 0.036 0.660 1.992 0.211 RESID 382 (T): -0.263 0.279 -0.227 -0.137 0.555 1.142 RESID 383 (A): -4.573 0.012 0.150 0.014 0.135 -0.186 RESID 384 (T): 3.156 -0.427 -0.380 1.790 -0.529 0.612 RESID 385 (L): 6.785 -0.049 -0.269 -0.265 0.377 -0.368 RESID 386 (E): 0.980 0.091 -0.030 0.844 -1.430 0.119 RESID 387 (G): 1.989 ----- -0.528 0.173 ----- 0.176 RESID 388 (K): -1.648 0.089 0.115 0.186 0.830 -0.131 RESID 389 (N): 2.756 -0.179 -0.123 1.016 -0.310 0.122 RESID 390 (R): 0.389 0.050 0.235 0.238 0.833 0.085 RESID 391 (T): -0.375 -0.216 0.062 0.949 -0.918 0.276 RESID 392 (L): 3.150 -0.125 0.118 1.150 0.480 0.546 RESID 393 (Y): -5.814 0.360 -2.634 -0.410 1.705 -0.048 RESID 402 (E): 3.786 ----- ----- ----- ----- 0.404 RESID 403 (R): -6.418 -0.249 ----- 2.599 1.577 0.423 RESID 404 (T): -4.071 0.709 ----- ----- ----- 0.253 RESID 405 (R): 10.076 ----- ----- ----- ----- 0.929 RESID 406 (P): ----- 0.184 1.127 0.349 -0.549 ----- RESID 407 (N): -2.112 -0.071 0.056 -0.092 0.730 -0.254 RESID 408 (L): -4.254 -0.308 -0.873 0.448 0.252 0.027 RESID 409 (S): -2.146 0.143 -0.451 -1.162 0.259 -0.330 RESID 410 (K): 1.726 0.144 0.063 0.192 -0.029 0.270 RESID 411 (T): -0.419 0.294 -0.505 -0.291 0.271 0.822 RESID 412 (L): -3.017 -0.028 0.454 -0.376 -1.531 -0.547 RESID 413 (K): -3.855 0.395 1.686 -0.602 0.408 0.546 RESID 414 (E): 4.140 -0.018 0.411 0.028 0.264 0.486 RESID 415 (L): 1.500 0.017 -1.286 0.329 0.786 0.352 RESID 416 (G): -1.041 ----- -0.059 0.004 ----- 0.317 RESID 417 (L): -3.562 -0.028 0.394 0.030 -1.300 -0.423 RESID 418 (V): -6.927 0.182 0.114 -0.336 0.343 0.050 RESID 419 (D): -3.732 -1.067 0.224 0.779 0.725 -0.434 RESID 420 (G): 0.570 ----- 0.238 0.673 ----- -0.026 RESID 421 (Q): 0.393 -0.278 0.013 1.170 -0.583 0.407 RESID 422 (E): -1.224 -0.153 0.803 0.657 0.521 0.040 RESID 423 (L): 0.181 0.520 -1.084 -0.079 0.828 0.260 RESID 424 (A): -0.591 0.526 1.182 0.022 0.604 0.435 RESID 425 (V): 0.078 -0.029 -0.816 0.701 0.044 0.578 RESID 426 (A): 0.059 0.154 0.630 0.057 -0.128 -0.201 RESID 427 (D): -1.800 0.192 0.107 1.219 2.638 0.781 RESID 428 (V): 3.800 0.053 0.391 -0.254 -0.076 -0.474 RESID 429 (T): -5.804 -0.008 0.642 -0.501 1.275 -0.432 RESID 430 (T): -0.414 0.371 0.217 -2.157 0.585 0.426 RESID 431 (P): ----- 0.022 ----- 0.880 -0.142 ----- RESID 432 (Q): -1.272 0.014 0.585 -0.348 0.780 -0.068 RESID 433 (T): 5.677 -0.421 -0.111 3.049 0.299 0.260 RESID 434 (V): 9.212 -0.454 0.177 2.365 -0.335 0.273 RESID 435 (L): 2.248 -0.075 0.382 0.088 -0.215 -0.156 RESID 436 (F): -0.537 -0.239 -0.333 0.059 0.082 -0.106 RESID 437 (K): -0.261 -0.395 -0.321 -0.305 -0.278 -0.349 RESID 438 (L): 1.568 -0.482 0.660 1.776 0.366 0.398 RESID 439 (H): -1.744 0.109 0.243 -0.599 -2.117 -0.299 RESID 440 (F): -1.138 0.550 1.794 -3.768 -0.303 -0.089 RESID 441 (T): -5.744 -0.041 0.484 0.770 -0.451 -0.869 DATA CS_STAT_INFO N RMS: 3.326 ppm Count: 81 Average Difference: 0.251 +/- 3.337 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 88 Average Difference: -0.013 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 82 Average Difference: -0.158 +/- 0.879 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 84 Average Difference: -0.297 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 81 Average Difference: -0.203 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 81 Average Difference: -0.127 +/- 0.538 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.667 -0.097 RESID 347 (S): C 174.335 174.335 174.387 -0.052 RESID 347 (S): CA 58.350 58.350 57.608 0.742 RESID 347 (S): CB 63.999 63.999 65.313 -1.314 RESID 348 (Q): N 122.478 122.478 120.202 2.276 RESID 348 (Q): HA 4.430 4.430 4.300 0.130 RESID 348 (Q): C 175.651 175.651 175.762 -0.111 RESID 348 (Q): CA 55.743 55.743 56.099 -0.355 RESID 348 (Q): CB 29.750 29.750 28.905 0.845 RESID 348 (Q): H 8.532 8.532 8.534 -0.002 RESID 349 (L): N 125.369 125.369 122.369 3.000 RESID 349 (L): HA 4.634 4.634 4.367 0.267 RESID 349 (L): C 175.324 175.324 175.068 0.256 RESID 349 (L): CA 53.197 53.197 53.189 0.008 RESID 349 (L): CB 41.867 41.867 40.503 1.364 RESID 349 (L): H 8.403 8.403 7.723 0.680 RESID 350 (P): HA 4.360 4.360 4.350 0.010 RESID 350 (P): C 176.639 176.639 176.026 0.613 RESID 350 (P): CA 62.748 62.748 63.314 -0.566 RESID 350 (P): CB 32.319 32.319 31.981 0.338 RESID 351 (Q): N 121.707 121.707 124.859 -3.152 RESID 351 (Q): HA 4.428 4.428 4.618 -0.190 RESID 351 (Q): C 175.898 175.898 174.828 1.070 RESID 351 (Q): CA 55.678 55.678 54.458 1.220 RESID 351 (Q): CB 30.054 30.054 32.340 -2.287 RESID 351 (Q): H 8.255 8.255 8.789 -0.534 RESID 352 (N): N 123.275 123.275 122.879 0.396 RESID 352 (N): HA 5.470 5.470 5.644 -0.174 RESID 352 (N): C 175.324 175.324 174.687 0.637 RESID 352 (N): CA 54.009 54.009 52.195 1.814 RESID 352 (N): CB 40.414 40.414 40.086 0.328 RESID 352 (N): H 8.860 8.860 8.703 0.157 RESID 353 (I): N 119.104 119.104 115.876 3.228 RESID 353 (I): HA 4.625 4.625 4.690 -0.065 RESID 353 (I): C 173.669 173.669 174.198 -0.529 RESID 353 (I): CA 60.201 60.201 59.737 0.464 RESID 353 (I): CB 41.404 41.404 42.111 -0.707 RESID 353 (I): H 8.808 8.808 8.968 -0.160 RESID 354 (Q): N 122.671 122.671 122.521 0.150 RESID 354 (Q): HA 5.586 5.586 5.592 -0.006 RESID 354 (Q): C 174.274 174.274 174.012 0.262 RESID 354 (Q): CA 54.491 54.491 53.658 0.833 RESID 354 (Q): CB 31.120 31.120 31.503 -0.383 RESID 354 (Q): H 8.021 8.021 8.381 -0.360 RESID 355 (F): N 120.679 120.679 123.292 -2.613 RESID 355 (F): HA 4.635 4.635 4.775 -0.140 RESID 355 (F): C 174.715 174.715 174.271 0.444 RESID 355 (F): CA 57.226 57.226 56.864 0.362 RESID 355 (F): CB 45.969 45.969 44.219 1.750 RESID 355 (F): H 8.403 8.403 9.223 -0.820 RESID 356 (S): N 116.116 116.116 115.690 0.426 RESID 356 (S): HA 5.020 5.020 5.455 -0.435 RESID 356 (S): C 174.917 174.917 174.218 0.699 RESID 356 (S): CA 56.110 56.110 55.413 0.697 RESID 356 (S): CB 63.879 63.879 63.631 0.248 RESID 356 (S): H 8.757 8.757 8.525 0.232 RESID 357 (P): HA 3.776 3.776 4.311 -0.535 RESID 357 (P): C 176.155 176.155 177.737 -1.582 RESID 357 (P): CA 64.886 64.886 65.164 -0.278 RESID 357 (P): CB 31.222 31.222 31.503 -0.281 RESID 358 (S): N 107.859 107.859 111.473 -3.614 RESID 358 (S): HA 4.388 4.388 4.502 -0.114 RESID 358 (S): C 173.972 173.972 174.181 -0.209 RESID 358 (S): CA 57.728 57.728 58.524 -0.796 RESID 358 (S): CB 63.879 63.879 62.799 1.080 RESID 358 (S): H 7.636 7.636 8.148 -0.512 RESID 359 (A): N 126.012 126.012 124.977 1.035 RESID 359 (A): HA 4.320 4.320 4.682 -0.362 RESID 359 (A): C 177.288 177.288 176.605 0.683 RESID 359 (A): CA 52.849 52.849 51.804 1.045 RESID 359 (A): CB 19.372 19.372 20.146 -0.774 RESID 359 (A): H 7.937 7.937 7.938 -0.001 RESID 360 (K): N 119.699 119.699 121.938 -2.239 RESID 360 (K): HA 4.751 4.751 4.587 0.164 RESID 360 (K): C 179.638 179.638 177.621 2.017 RESID 360 (K): CA 54.815 54.815 54.805 0.010 RESID 360 (K): CB 33.127 33.127 33.029 0.098 RESID 360 (K): H 8.523 8.523 9.219 -0.696 RESID 361 (L): N 123.297 123.297 124.259 -0.962 RESID 361 (L): HA 3.828 3.828 3.954 -0.126 RESID 361 (L): C 178.714 178.714 178.036 0.678 RESID 361 (L): CA 58.321 58.321 58.262 0.059 RESID 361 (L): CB 40.240 40.240 41.810 -1.570 RESID 361 (L): H 8.383 8.383 8.878 -0.495 RESID 362 (Q): N 117.900 117.900 118.366 -0.466 RESID 362 (Q): HA 3.621 3.621 3.975 -0.354 RESID 362 (Q): C 176.370 176.370 178.236 -1.866 RESID 362 (Q): CA 58.547 58.547 59.532 -0.985 RESID 362 (Q): CB 29.442 29.442 28.489 0.952 RESID 362 (Q): H 8.766 8.766 8.127 0.639 RESID 363 (E): N 116.341 116.341 119.820 -3.479 RESID 363 (E): HA 4.201 4.201 4.112 0.089 RESID 363 (E): C 180.135 180.135 179.187 0.948 RESID 363 (E): CA 59.669 59.669 59.214 0.455 RESID 363 (E): CB 29.870 29.870 29.343 0.527 RESID 363 (E): H 7.783 7.783 7.613 0.170 RESID 364 (V): N 120.647 120.647 120.512 0.135 RESID 364 (V): HA 3.421 3.421 3.514 -0.093 RESID 364 (V): C 177.380 177.380 178.213 -0.833 RESID 364 (V): CA 65.433 65.433 66.108 -0.675 RESID 364 (V): CB 30.964 30.964 31.112 -0.148 RESID 364 (V): H 7.224 7.224 7.558 -0.334 RESID 365 (L): N 120.743 120.743 119.235 1.508 RESID 365 (L): HA 3.916 3.916 3.929 -0.013 RESID 365 (L): C 178.974 178.974 178.749 0.225 RESID 365 (L): CA 58.612 58.612 57.063 1.549 RESID 365 (L): CB 41.425 41.425 40.282 1.143 RESID 365 (L): H 7.517 7.517 7.411 0.106 RESID 366 (D): N 119.329 119.329 119.961 -0.632 RESID 366 (D): HA 4.306 4.306 4.309 -0.003 RESID 366 (D): C 177.992 177.992 178.824 -0.832 RESID 366 (D): CA 57.405 57.405 57.597 -0.192 RESID 366 (D): CB 40.265 40.265 41.216 -0.951 RESID 366 (D): H 8.805 8.805 8.239 0.566 RESID 367 (Y): N 121.643 121.643 119.687 1.956 RESID 367 (Y): HA 4.305 4.305 4.319 -0.014 RESID 367 (Y): C 177.701 177.701 176.955 0.746 RESID 367 (Y): CA 61.777 61.777 60.739 1.038 RESID 367 (Y): CB 38.801 38.801 38.854 -0.053 RESID 367 (Y): H 7.718 7.718 8.441 -0.723 RESID 368 (L): N 118.414 118.414 119.270 -0.856 RESID 368 (L): HA 3.910 3.910 4.073 -0.163 RESID 368 (L): C 178.019 178.019 177.951 0.068 RESID 368 (L): CA 57.773 57.773 57.650 0.123 RESID 368 (L): CB 42.032 42.032 42.202 -0.170 RESID 368 (L): H 8.060 8.060 7.720 0.340 RESID 369 (T): N 106.606 106.606 109.924 -3.318 RESID 369 (T): HA 4.507 4.507 4.304 0.203 RESID 369 (T): C 176.576 176.576 173.498 3.078 RESID 369 (T): CA 63.245 63.245 63.259 -0.014 RESID 369 (T): CB 70.517 70.517 69.916 0.601 RESID 369 (T): H 8.017 8.017 7.790 0.227 RESID 370 (N): N 118.847 118.847 119.415 -0.568 RESID 370 (N): HA 4.846 4.846 4.774 0.072 RESID 370 (N): C 176.455 176.455 174.862 1.593 RESID 370 (N): CA 53.944 53.944 52.261 1.683 RESID 370 (N): CB 39.718 39.718 40.785 -1.067 RESID 370 (N): H 8.149 8.149 8.364 -0.215 RESID 371 (S): N 116.888 116.888 120.045 -3.157 RESID 371 (S): HA 4.375 4.375 4.529 -0.154 RESID 371 (S): C 176.257 176.257 175.406 0.851 RESID 371 (S): CA 59.603 59.603 60.670 -1.067 RESID 371 (S): CB 63.792 63.792 63.540 0.252 RESID 371 (S): H 7.889 7.889 8.764 -0.875 RESID 372 (A): N 128.743 128.743 123.453 5.290 RESID 372 (A): HA 4.228 4.228 4.303 -0.075 RESID 372 (A): C 178.538 178.538 179.602 -1.064 RESID 372 (A): CA 54.491 54.491 54.204 0.287 RESID 372 (A): CB 18.772 18.772 18.955 -0.183 RESID 372 (A): H 8.836 8.836 7.875 0.961 RESID 373 (S): N 110.751 110.751 114.422 -3.671 RESID 373 (S): HA 4.426 4.426 4.393 0.033 RESID 373 (S): C 174.548 174.548 175.104 -0.556 RESID 373 (S): CA 59.415 59.415 60.486 -1.071 RESID 373 (S): CB 63.394 63.394 63.756 -0.362 RESID 373 (S): H 8.069 8.069 9.109 -1.040 RESID 374 (L): N 122.012 122.012 121.237 0.775 RESID 374 (L): HA 4.465 4.465 4.410 0.055 RESID 374 (L): C 175.716 175.716 176.533 -0.817 RESID 374 (L): CA 56.132 56.132 53.578 2.554 RESID 374 (L): CB 44.295 44.295 41.811 2.484 RESID 374 (L): H 7.547 7.547 7.711 -0.164 RESID 375 (Q): N 116.052 116.052 118.112 -2.060 RESID 375 (Q): HA 4.003 4.003 3.983 0.020 RESID 375 (Q): C 175.498 175.498 176.975 -1.477 RESID 375 (Q): CA 56.434 56.434 58.675 -2.241 RESID 375 (Q): CB 27.948 27.948 28.799 -0.851 RESID 375 (Q): H 8.060 8.060 7.438 0.622 RESID 376 (M): N 117.691 117.691 114.109 3.582 RESID 376 (M): HA 4.283 4.283 4.571 -0.288 RESID 376 (M): C 175.843 175.843 176.708 -0.865 RESID 376 (M): CA 57.728 57.728 56.284 1.444 RESID 376 (M): CB 33.451 33.451 33.415 0.036 RESID 376 (M): H 8.211 8.211 7.999 0.212 RESID 377 (K): N 122.028 122.028 118.503 3.525 RESID 377 (K): HA 4.414 4.414 4.319 0.095 RESID 377 (K): C 177.837 177.837 176.380 1.457 RESID 377 (K): CA 58.052 58.052 56.414 1.638 RESID 377 (K): CB 34.994 34.994 32.311 2.683 RESID 377 (K): H 9.461 9.461 8.023 1.438 RESID 378 (S): N 115.056 115.056 115.919 -0.863 RESID 378 (S): HA 4.650 4.650 4.374 0.276 RESID 378 (S): C 172.026 172.026 173.398 -1.372 RESID 378 (S): CA 55.038 55.038 56.072 -1.034 RESID 378 (S): CB 62.908 62.908 63.371 -0.463 RESID 378 (S): H 10.101 10.101 7.397 2.704 RESID 379 (P): HA 5.043 5.043 4.516 0.527 RESID 379 (P): C 175.422 175.422 175.266 0.156 RESID 379 (P): CA 63.792 63.792 62.657 1.135 RESID 379 (P): CB 33.703 33.703 32.776 0.927 RESID 380 (A): N 121.498 121.498 122.868 -1.370 RESID 380 (A): HA 5.137 5.137 5.010 0.127 RESID 380 (A): C 177.313 177.313 175.856 1.457 RESID 380 (A): CA 50.661 50.661 50.865 -0.204 RESID 380 (A): CB 22.118 22.118 22.173 -0.055 RESID 380 (A): H 8.894 8.894 8.254 0.640 RESID 381 (I): N 120.470 120.470 124.148 -3.678 RESID 381 (I): HA 4.967 4.967 4.740 0.227 RESID 381 (I): C 175.314 175.314 175.538 -0.224 RESID 381 (I): CA 61.056 61.056 60.314 0.742 RESID 381 (I): CB 41.364 41.364 39.787 1.577 RESID 381 (I): H 9.038 9.038 8.870 0.168 RESID 382 (T): N 123.297 123.297 123.788 -0.491 RESID 382 (T): HA 5.252 5.252 5.036 0.216 RESID 382 (T): C 172.289 172.289 172.649 -0.360 RESID 382 (T): CA 60.977 60.977 61.079 -0.102 RESID 382 (T): CB 71.919 71.919 71.241 0.678 RESID 382 (T): H 9.363 9.363 9.132 0.231 RESID 383 (A): N 123.340 123.340 127.373 -4.033 RESID 383 (A): HA 4.935 4.935 5.057 -0.122 RESID 383 (A): C 175.743 175.743 175.595 0.148 RESID 383 (A): CA 51.147 51.147 50.252 0.895 RESID 383 (A): CB 22.758 22.758 22.610 0.147 RESID 383 (A): H 8.896 8.896 9.245 -0.349 RESID 384 (T): N 118.815 118.815 115.500 3.315 RESID 384 (T): HA 4.892 4.892 5.345 -0.453 RESID 384 (T): C 174.098 174.098 174.105 -0.007 RESID 384 (T): CA 62.310 62.310 60.930 1.380 RESID 384 (T): CB 69.263 69.263 69.736 -0.473 RESID 384 (T): H 8.968 8.968 8.647 0.321 RESID 385 (L): N 128.711 128.711 127.107 1.604 RESID 385 (L): HA 4.791 4.791 4.713 0.078 RESID 385 (L): C 176.479 176.479 175.826 0.653 RESID 385 (L): CA 53.944 53.944 54.434 -0.490 RESID 385 (L): CB 44.966 44.966 44.939 0.027 RESID 385 (L): H 8.667 8.667 9.147 -0.480 RESID 386 (E): N 124.470 124.470 125.990 -1.520 RESID 386 (E): HA 3.936 3.936 3.920 0.016 RESID 386 (E): C 176.878 176.878 176.301 0.577 RESID 386 (E): CA 57.226 57.226 56.690 0.536 RESID 386 (E): CB 27.735 27.735 28.328 -0.593 RESID 386 (E): H 9.547 9.547 9.317 0.230 RESID 387 (G): N 104.068 104.068 103.304 0.764 RESID 387 (G): C 173.993 173.993 174.013 -0.020 RESID 387 (G): CA 45.596 45.596 45.097 0.499 RESID 387 (G): H 8.578 8.578 8.254 0.324 RESID 388 (K): N 120.422 120.422 121.785 -1.363 RESID 388 (K): HA 4.701 4.701 4.578 0.123 RESID 388 (K): C 175.054 175.054 175.020 0.034 RESID 388 (K): CA 54.491 54.491 54.146 0.345 RESID 388 (K): CB 34.968 34.968 34.397 0.571 RESID 388 (K): H 7.826 7.826 7.738 0.088 RESID 389 (N): N 122.606 122.606 122.696 -0.090 RESID 389 (N): HA 4.895 4.895 5.039 -0.144 RESID 389 (N): C 174.905 174.905 174.835 0.070 RESID 389 (N): CA 53.944 53.944 53.381 0.563 RESID 389 (N): CB 39.229 39.229 38.915 0.314 RESID 389 (N): H 8.827 8.827 8.750 0.077 RESID 390 (R): N 125.867 125.867 126.332 -0.465 RESID 390 (R): HA 4.756 4.756 4.703 0.053 RESID 390 (R): C 175.224 175.224 175.060 0.164 RESID 390 (R): CA 54.491 54.491 54.496 -0.005 RESID 390 (R): CB 32.973 32.973 32.965 0.008 RESID 390 (R): H 9.220 9.220 9.165 0.055 RESID 391 (T): N 122.574 122.574 123.527 -0.953 RESID 391 (T): HA 4.289 4.289 4.319 -0.030 RESID 391 (T): C 174.010 174.010 174.197 -0.187 RESID 391 (T): CA 63.509 63.509 63.497 0.012 RESID 391 (T): CB 68.716 68.716 69.256 -0.540 RESID 391 (T): H 8.940 8.940 8.755 0.185 RESID 392 (L): N 128.647 128.647 126.973 1.674 RESID 392 (L): HA 4.339 4.339 4.339 0.000 RESID 392 (L): C 176.670 176.670 176.768 -0.098 RESID 392 (L): CA 56.132 56.132 56.329 -0.197 RESID 392 (L): CB 42.678 42.678 43.105 -0.427 RESID 392 (L): H 9.096 9.096 8.905 0.191 RESID 393 (Y): N 113.514 113.514 119.944 -6.430 RESID 393 (Y): HA 4.618 4.618 4.585 0.033 RESID 393 (Y): C 173.455 173.455 173.980 -0.525 RESID 393 (Y): CA 59.415 59.415 56.295 3.120 RESID 393 (Y): CB 41.384 41.384 39.023 2.361 RESID 393 (Y): H 7.562 7.562 7.936 -0.374 RESID 402 (E): N 128.181 128.181 118.945 9.236 RESID 402 (E): H 8.645 8.645 8.678 -0.033 RESID 403 (R): N 117.080 117.080 122.029 -4.949 RESID 403 (R): HA 4.302 4.302 4.227 0.075 RESID 403 (R): CA 58.321 58.321 56.528 1.793 RESID 403 (R): CB 31.165 31.165 30.078 1.087 RESID 403 (R): H 8.278 8.278 8.559 -0.281 RESID 404 (T): N 108.390 108.390 119.616 -11.226 RESID 404 (T): HA 4.932 4.932 4.243 0.689 RESID 404 (T): H 8.301 8.301 8.283 0.018 RESID 405 (R): N 126.639 126.639 120.844 5.795 RESID 405 (R): H 8.549 8.549 7.807 0.742 RESID 406 (P): HA 4.431 4.431 4.381 0.050 RESID 406 (P): C 178.434 178.434 177.635 0.799 RESID 406 (P): CA 65.980 65.980 64.522 1.458 RESID 406 (P): CB 31.348 31.348 32.244 -0.896 RESID 407 (N): N 114.574 114.574 118.032 -3.458 RESID 407 (N): HA 4.390 4.390 4.424 -0.034 RESID 407 (N): C 177.863 177.863 177.328 0.535 RESID 407 (N): CA 55.308 55.308 55.756 -0.448 RESID 407 (N): CB 37.530 37.530 37.395 0.135 RESID 407 (N): H 8.481 8.481 8.747 -0.266 RESID 408 (L): N 115.667 115.667 114.119 1.548 RESID 408 (L): HA 3.861 3.861 4.370 -0.509 RESID 408 (L): C 177.708 177.708 178.233 -0.525 RESID 408 (L): CA 57.667 57.667 57.129 0.538 RESID 408 (L): CB 41.706 41.706 41.044 0.662 RESID 408 (L): H 8.022 8.022 7.812 0.210 RESID 409 (S): N 109.209 109.209 114.864 -5.655 RESID 409 (S): HA 4.588 4.588 4.428 0.160 RESID 409 (S): C 173.870 173.870 174.340 -0.470 RESID 409 (S): CA 58.321 58.321 58.967 -0.646 RESID 409 (S): CB 63.855 63.855 63.292 0.563 RESID 409 (S): H 7.232 7.232 7.696 -0.464 RESID 410 (K): N 122.735 122.735 121.383 1.352 RESID 410 (K): HA 4.609 4.609 4.526 0.083 RESID 410 (K): C 175.946 175.946 175.713 0.233 RESID 410 (K): CA 55.463 55.463 54.780 0.683 RESID 410 (K): CB 34.422 34.422 33.637 0.785 RESID 410 (K): H 7.543 7.543 7.219 0.324 RESID 411 (T): N 110.944 110.944 110.920 0.024 RESID 411 (T): HA 5.003 5.003 4.943 0.060 RESID 411 (T): C 176.038 176.038 176.409 -0.371 RESID 411 (T): CA 60.221 60.221 60.371 -0.150 RESID 411 (T): CB 70.956 70.956 71.109 -0.153 RESID 411 (T): H 8.980 8.980 8.078 0.902 RESID 412 (L): N 118.076 118.076 121.112 -3.036 RESID 412 (L): HA 3.961 3.961 3.986 -0.025 RESID 412 (L): C 179.227 179.227 178.595 0.632 RESID 412 (L): CA 58.321 58.321 58.596 -0.275 RESID 412 (L): CB 39.914 39.914 41.544 -1.630 RESID 412 (L): H 8.434 8.434 8.492 -0.058 RESID 413 (K): N 116.373 116.373 119.739 -3.366 RESID 413 (K): HA 4.285 4.285 3.837 0.448 RESID 413 (K): C 181.338 181.338 179.573 1.765 RESID 413 (K): CA 58.868 58.868 59.344 -0.476 RESID 413 (K): CB 32.606 32.606 32.151 0.455 RESID 413 (K): H 8.171 8.171 7.608 0.563 RESID 414 (E): N 123.731 123.731 119.202 4.529 RESID 414 (E): HA 4.072 4.072 4.062 0.010 RESID 414 (E): C 179.202 179.202 178.154 1.048 RESID 414 (E): CA 58.868 58.868 58.610 0.258 RESID 414 (E): CB 29.566 29.566 29.434 0.132 RESID 414 (E): H 8.326 8.326 7.799 0.527 RESID 415 (L): N 119.008 119.008 115.952 3.056 RESID 415 (L): HA 4.218 4.218 4.179 0.039 RESID 415 (L): C 176.505 176.505 177.244 -0.739 RESID 415 (L): CA 55.822 55.822 54.962 0.860 RESID 415 (L): CB 43.012 43.012 42.320 0.692 RESID 415 (L): H 7.993 7.993 7.619 0.374 RESID 416 (G): N 105.578 105.578 105.522 0.056 RESID 416 (G): C 174.505 174.505 174.560 -0.055 RESID 416 (G): CA 45.191 45.191 45.224 -0.033 RESID 416 (G): H 7.880 7.880 7.447 0.433 RESID 417 (L): N 119.201 119.201 121.907 -2.706 RESID 417 (L): HA 4.599 4.599 4.669 -0.070 RESID 417 (L): C 176.208 176.208 175.563 0.645 RESID 417 (L): CA 54.815 54.815 55.154 -0.339 RESID 417 (L): CB 41.867 41.867 43.390 -1.523 RESID 417 (L): H 7.466 7.466 7.559 -0.093 RESID 418 (V): N 112.871 112.871 122.438 -9.567 RESID 418 (V): HA 4.782 4.782 4.556 0.226 RESID 418 (V): C 174.804 174.804 174.777 0.027 RESID 418 (V): CA 59.070 59.070 58.851 0.219 RESID 418 (V): CB 35.557 35.557 35.876 -0.319 RESID 418 (V): H 8.003 8.003 8.167 -0.164 RESID 419 (D): N 119.972 119.972 122.353 -2.381 RESID 419 (D): HA 3.593 3.593 4.705 -1.112 RESID 419 (D): C 177.545 177.545 176.936 0.609 RESID 419 (D): CA 56.419 56.419 55.129 1.290 RESID 419 (D): CB 42.035 42.035 40.865 1.170 RESID 419 (D): H 8.250 8.250 8.648 -0.398 RESID 420 (G): N 116.020 116.020 111.493 4.527 RESID 420 (G): C 173.763 173.763 174.267 -0.504 RESID 420 (G): CA 45.354 45.354 44.828 0.526 RESID 420 (G): H 8.704 8.704 8.635 0.069 RESID 421 (Q): N 121.514 121.514 121.091 0.423 RESID 421 (Q): HA 4.048 4.048 4.371 -0.323 RESID 421 (Q): C 175.023 175.023 175.305 -0.282 RESID 421 (Q): CA 56.709 56.709 54.733 1.976 RESID 421 (Q): CB 29.511 29.511 29.525 -0.014 RESID 421 (Q): H 7.867 7.867 7.581 0.286 RESID 422 (E): N 123.859 123.859 121.983 1.876 RESID 422 (E): HA 5.186 5.186 5.455 -0.269 RESID 422 (E): C 176.877 176.877 176.268 0.609 RESID 422 (E): CA 55.786 55.786 55.579 0.207 RESID 422 (E): CB 31.509 31.509 30.707 0.802 RESID 422 (E): H 8.568 8.568 8.560 0.008 RESID 423 (L): N 125.867 125.867 123.308 2.559 RESID 423 (L): HA 5.080 5.080 4.621 0.459 RESID 423 (L): C 174.470 174.470 176.091 -1.621 RESID 423 (L): CA 53.686 53.686 53.134 0.552 RESID 423 (L): CB 44.966 44.966 43.165 1.801 RESID 423 (L): H 9.313 9.313 9.028 0.285 RESID 424 (A): N 126.044 126.044 126.702 -0.658 RESID 424 (A): HA 5.206 5.206 4.830 0.376 RESID 424 (A): C 176.786 176.786 175.214 1.572 RESID 424 (A): CA 51.049 51.049 50.648 0.401 RESID 424 (A): CB 20.453 20.453 20.876 -0.423 RESID 424 (A): H 8.918 8.918 9.296 -0.378 RESID 425 (V): N 124.759 124.759 125.403 -0.644 RESID 425 (V): HA 5.344 5.344 5.090 0.254 RESID 425 (V): C 173.757 173.757 173.566 0.191 RESID 425 (V): CA 60.886 60.886 60.062 0.824 RESID 425 (V): CB 34.908 34.908 36.423 -1.515 RESID 425 (V): H 9.357 9.357 8.619 0.738 RESID 426 (A): N 129.353 129.353 130.514 -1.161 RESID 426 (A): HA 5.045 5.045 4.730 0.315 RESID 426 (A): C 175.938 175.938 174.996 0.942 RESID 426 (A): CA 50.133 50.133 50.294 -0.161 RESID 426 (A): CB 22.758 22.758 22.001 0.757 RESID 426 (A): H 8.502 8.502 8.543 -0.041 RESID 427 (D): N 120.165 120.165 121.312 -1.147 RESID 427 (D): HA 5.100 5.100 4.963 0.137 RESID 427 (D): C 176.669 176.669 176.757 -0.088 RESID 427 (D): CA 54.491 54.491 52.498 1.993 RESID 427 (D): CB 46.891 46.891 44.468 2.423 RESID 427 (D): H 8.906 8.906 8.052 0.854 RESID 428 (V): N 119.201 119.201 116.213 2.988 RESID 428 (V): HA 4.153 4.153 4.233 -0.080 RESID 428 (V): C 177.085 177.085 176.546 0.539 RESID 428 (V): CA 63.992 63.992 64.506 -0.514 RESID 428 (V): CB 31.772 31.772 31.618 0.154 RESID 428 (V): H 8.114 8.114 8.615 -0.501 RESID 429 (T): N 110.173 110.173 112.316 -2.143 RESID 429 (T): HA 4.235 4.235 4.506 -0.271 RESID 429 (T): C 174.905 174.905 174.943 -0.038 RESID 429 (T): CA 63.533 63.533 62.664 0.869 RESID 429 (T): CB 70.613 70.613 69.527 1.086 RESID 429 (T): H 7.899 7.899 8.716 -0.817 RESID 430 (T): N 116.438 116.438 115.474 0.964 RESID 430 (T): HA 5.132 5.132 4.906 0.226 RESID 430 (T): C 173.160 173.160 173.011 0.149 RESID 430 (T): CA 57.863 57.863 58.615 -0.753 RESID 430 (T): CB 71.050 71.050 70.735 0.315 RESID 430 (T): H 7.810 7.810 8.239 -0.429 RESID 431 (P): HA 4.582 4.582 4.444 0.138 RESID 431 (P): CA 64.086 64.086 63.664 0.422 RESID 431 (P): CB 31.995 31.995 32.313 -0.318 RESID 432 (Q): N 117.241 117.241 119.843 -2.602 RESID 432 (Q): HA 4.618 4.618 4.270 0.348 RESID 432 (Q): C 175.653 175.653 175.629 0.024 RESID 432 (Q): CA 54.491 54.491 55.222 -0.731 RESID 432 (Q): CB 30.799 30.799 28.944 1.855 RESID 432 (Q): H 7.786 7.786 7.763 0.023 RESID 433 (T): N 119.651 119.651 113.105 6.546 RESID 433 (T): HA 4.440 4.440 4.662 -0.222 RESID 433 (T): C 173.939 173.939 174.200 -0.261 RESID 433 (T): CA 63.792 63.792 61.071 2.721 RESID 433 (T): CB 70.357 70.357 69.915 0.442 RESID 433 (T): H 8.460 8.460 8.186 0.274 RESID 434 (V): N 128.068 128.068 125.547 2.521 RESID 434 (V): HA 4.153 4.153 4.229 -0.075 RESID 434 (V): C 174.083 174.083 174.509 -0.426 RESID 434 (V): CA 61.827 61.827 61.115 0.712 RESID 434 (V): CB 33.937 33.937 33.316 0.621 RESID 434 (V): H 9.275 9.275 8.238 1.037 RESID 435 (L): N 125.755 125.755 124.969 0.786 RESID 435 (L): HA 5.304 5.304 5.295 0.009 RESID 435 (L): C 176.455 176.455 176.267 0.188 RESID 435 (L): CA 53.396 53.396 53.325 0.071 RESID 435 (L): CB 44.023 44.023 43.695 0.328 RESID 435 (L): H 8.169 8.169 7.794 0.375 RESID 436 (F): N 120.743 120.743 121.353 -0.610 RESID 436 (F): HA 5.314 5.314 5.403 -0.089 RESID 436 (F): C 174.788 174.788 175.264 -0.476 RESID 436 (F): CA 56.327 56.327 55.998 0.329 RESID 436 (F): CB 43.330 43.330 42.970 0.360 RESID 436 (F): H 9.222 9.222 9.161 0.061 RESID 437 (K): N 123.120 123.120 122.341 0.779 RESID 437 (K): HA 4.708 4.708 5.110 -0.402 RESID 437 (K): C 174.606 174.606 174.756 -0.150 RESID 437 (K): CA 55.139 55.139 55.263 -0.124 RESID 437 (K): CB 34.269 34.269 35.011 -0.742 RESID 437 (K): H 8.908 8.908 9.374 -0.466 RESID 438 (L): N 128.422 128.422 126.914 1.508 RESID 438 (L): HA 4.480 4.480 4.962 -0.482 RESID 438 (L): C 175.327 175.327 174.716 0.611 RESID 438 (L): CA 55.139 55.139 53.280 1.859 RESID 438 (L): CB 43.976 43.976 43.487 0.489 RESID 438 (L): H 8.755 8.755 8.094 0.661 RESID 439 (H): N 123.859 123.859 126.558 -2.699 RESID 439 (H): HA 5.180 5.180 4.815 0.365 RESID 439 (H): C 174.297 174.297 173.625 0.672 RESID 439 (H): CA 53.396 53.396 54.161 -0.765 RESID 439 (H): CB 30.786 30.786 32.954 -2.168 RESID 439 (H): H 8.891 8.891 9.181 -0.290 RESID 440 (F): N 123.544 123.544 124.424 -0.880 RESID 440 (F): HA 6.231 6.231 5.699 0.532 RESID 440 (F): C 178.229 178.229 176.751 1.478 RESID 440 (F): CA 53.690 53.690 57.026 -3.336 RESID 440 (F): CB 39.477 39.477 39.868 -0.391 RESID 440 (F): H 8.896 8.896 8.877 0.019 RESID 441 (T): N 114.382 114.382 118.528 -4.146 RESID 441 (T): HA 4.617 4.617 4.700 -0.083 RESID 441 (T): C 173.867 173.867 174.215 -0.348 RESID 441 (T): CA 61.327 61.327 61.041 0.286 RESID 441 (T): CB 69.561 69.561 70.414 -0.853 RESID 441 (T): H 7.973 7.973 8.698 -0.725 N HA C CA CB H RESID 348 (Q): 2.276 0.130 -0.111 -0.355 0.845 -0.002 RESID 349 (L): 3.000 0.267 0.256 0.008 1.364 0.680 RESID 350 (P): ----- 0.010 0.613 -0.566 0.338 ----- RESID 351 (Q): -3.152 -0.190 1.070 1.220 -2.287 -0.534 RESID 352 (N): 0.396 -0.174 0.637 1.814 0.328 0.157 RESID 353 (I): 3.228 -0.065 -0.529 0.464 -0.707 -0.160 RESID 354 (Q): 0.150 -0.006 0.262 0.833 -0.383 -0.360 RESID 355 (F): -2.613 -0.140 0.444 0.362 1.750 -0.820 RESID 356 (S): 0.426 -0.435 0.699 0.697 0.248 0.232 RESID 357 (P): ----- -0.535 -1.582 -0.278 -0.281 ----- RESID 358 (S): -3.614 -0.114 -0.209 -0.796 1.080 -0.512 RESID 359 (A): 1.035 -0.362 0.683 1.045 -0.774 -0.001 RESID 360 (K): -2.239 0.164 2.017 0.010 0.098 -0.696 RESID 361 (L): -0.962 -0.126 0.678 0.059 -1.570 -0.495 RESID 362 (Q): -0.466 -0.354 -1.866 -0.985 0.952 0.639 RESID 363 (E): -3.479 0.089 0.948 0.455 0.527 0.170 RESID 364 (V): 0.135 -0.093 -0.833 -0.675 -0.148 -0.334 RESID 365 (L): 1.508 -0.013 0.225 1.549 1.143 0.106 RESID 366 (D): -0.632 -0.003 -0.832 -0.192 -0.951 0.566 RESID 367 (Y): 1.956 -0.014 0.746 1.038 -0.053 -0.723 RESID 368 (L): -0.856 -0.163 0.068 0.123 -0.170 0.340 RESID 369 (T): -3.318 0.203 3.078 -0.014 0.601 0.227 RESID 370 (N): -0.568 0.072 1.593 1.683 -1.067 -0.215 RESID 371 (S): -3.157 -0.154 0.851 -1.067 0.252 -0.875 RESID 372 (A): 5.290 -0.075 -1.064 0.287 -0.183 0.961 RESID 373 (S): -3.671 0.033 -0.556 -1.071 -0.362 -1.040 RESID 374 (L): 0.775 0.055 -0.817 2.554 2.484 -0.164 RESID 375 (Q): -2.060 0.020 -1.477 -2.241 -0.851 0.622 RESID 376 (M): 3.582 -0.288 -0.865 1.444 0.036 0.212 RESID 377 (K): 3.525 0.095 1.457 1.638 2.683 1.438 RESID 378 (S): -0.863 0.276 -1.372 -1.034 -0.463 2.704 RESID 379 (P): ----- 0.527 0.156 1.135 0.927 ----- RESID 380 (A): -1.370 0.127 1.457 -0.204 -0.055 0.640 RESID 381 (I): -3.678 0.227 -0.224 0.742 1.577 0.168 RESID 382 (T): -0.491 0.216 -0.360 -0.102 0.678 0.231 RESID 383 (A): -4.033 -0.122 0.148 0.895 0.147 -0.349 RESID 384 (T): 3.315 -0.453 -0.007 1.380 -0.473 0.321 RESID 385 (L): 1.604 0.078 0.653 -0.490 0.027 -0.480 RESID 386 (E): -1.520 0.016 0.577 0.536 -0.593 0.230 RESID 387 (G): 0.764 ----- -0.020 0.499 ----- 0.324 RESID 388 (K): -1.363 0.123 0.034 0.345 0.571 0.088 RESID 389 (N): -0.090 -0.144 0.070 0.563 0.314 0.077 RESID 390 (R): -0.465 0.053 0.164 -0.005 0.008 0.055 RESID 391 (T): -0.953 -0.030 -0.187 0.012 -0.540 0.185 RESID 392 (L): 1.674 0.000 -0.098 -0.197 -0.427 0.191 RESID 393 (Y): -6.430 0.033 -0.525 3.120 2.361 -0.374 RESID 402 (E): 9.236 ----- ----- ----- ----- -0.033 RESID 403 (R): -4.949 0.075 ----- 1.793 1.087 -0.281 RESID 404 (T): -11.226 0.689 ----- ----- ----- 0.018 RESID 405 (R): 5.795 ----- ----- ----- ----- 0.742 RESID 406 (P): ----- 0.050 0.799 1.458 -0.896 ----- RESID 407 (N): -3.458 -0.034 0.535 -0.448 0.135 -0.266 RESID 408 (L): 1.548 -0.509 -0.525 0.538 0.662 0.210 RESID 409 (S): -5.655 0.160 -0.470 -0.646 0.563 -0.464 RESID 410 (K): 1.352 0.083 0.233 0.683 0.785 0.324 RESID 411 (T): 0.024 0.060 -0.371 -0.150 -0.153 0.902 RESID 412 (L): -3.036 -0.025 0.632 -0.275 -1.630 -0.058 RESID 413 (K): -3.366 0.448 1.765 -0.476 0.455 0.563 RESID 414 (E): 4.529 0.010 1.048 0.258 0.132 0.527 RESID 415 (L): 3.056 0.039 -0.739 0.860 0.692 0.374 RESID 416 (G): 0.056 ----- -0.055 -0.033 ----- 0.433 RESID 417 (L): -2.706 -0.070 0.645 -0.339 -1.523 -0.093 RESID 418 (V): -9.567 0.226 0.027 0.219 -0.319 -0.164 RESID 419 (D): -2.381 -1.112 0.609 1.290 1.170 -0.398 RESID 420 (G): 4.527 ----- -0.504 0.526 ----- 0.069 RESID 421 (Q): 0.423 -0.323 -0.282 1.976 -0.014 0.286 RESID 422 (E): 1.876 -0.269 0.609 0.207 0.802 0.008 RESID 423 (L): 2.559 0.459 -1.621 0.552 1.801 0.285 RESID 424 (A): -0.658 0.376 1.572 0.401 -0.423 -0.378 RESID 425 (V): -0.644 0.254 0.191 0.824 -1.515 0.738 RESID 426 (A): -1.161 0.315 0.942 -0.161 0.757 -0.041 RESID 427 (D): -1.147 0.137 -0.088 1.993 2.423 0.854 RESID 428 (V): 2.988 -0.080 0.539 -0.514 0.154 -0.501 RESID 429 (T): -2.143 -0.271 -0.038 0.869 1.086 -0.817 RESID 430 (T): 0.964 0.226 0.149 -0.753 0.315 -0.429 RESID 431 (P): ----- 0.138 ----- 0.422 -0.318 ----- RESID 432 (Q): -2.602 0.348 0.024 -0.731 1.855 0.023 RESID 433 (T): 6.546 -0.222 -0.261 2.721 0.442 0.274 RESID 434 (V): 2.521 -0.075 -0.426 0.712 0.621 1.037 RESID 435 (L): 0.786 0.009 0.188 0.071 0.328 0.375 RESID 436 (F): -0.610 -0.089 -0.476 0.329 0.360 0.061 RESID 437 (K): 0.779 -0.402 -0.150 -0.124 -0.742 -0.466 RESID 438 (L): 1.508 -0.482 0.611 1.859 0.489 0.661 RESID 439 (H): -2.699 0.365 0.672 -0.765 -2.168 -0.290 RESID 440 (F): -0.880 0.532 1.478 -3.336 -0.391 0.019 RESID 441 (T): -4.146 -0.083 -0.348 0.286 -0.853 -0.725 DATA CS_STAT_INFO N RMS: 3.290 ppm Count: 81 Average Difference: 0.363 +/- 3.290 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 88 Average Difference: -0.019 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 82 Average Difference: -0.157 +/- 0.849 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 84 Average Difference: -0.346 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 81 Average Difference: -0.171 +/- 1.008 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 81 Average Difference: -0.084 +/- 0.569 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.718 -0.148 RESID 347 (S): C 174.335 174.335 174.900 -0.565 RESID 347 (S): CA 58.350 58.350 57.741 0.609 RESID 347 (S): CB 63.999 63.999 64.878 -0.879 RESID 348 (Q): N 122.478 122.478 120.682 1.796 RESID 348 (Q): HA 4.430 4.430 4.434 -0.004 RESID 348 (Q): C 175.651 175.651 175.917 -0.266 RESID 348 (Q): CA 55.743 55.743 55.739 0.004 RESID 348 (Q): CB 29.750 29.750 29.047 0.703 RESID 348 (Q): H 8.532 8.532 8.548 -0.016 RESID 349 (L): N 125.369 125.369 122.306 3.063 RESID 349 (L): HA 4.634 4.634 4.587 0.047 RESID 349 (L): C 175.324 175.324 175.263 0.061 RESID 349 (L): CA 53.197 53.197 52.890 0.307 RESID 349 (L): CB 41.867 41.867 41.486 0.381 RESID 349 (L): H 8.403 8.403 7.539 0.864 RESID 350 (P): HA 4.360 4.360 4.452 -0.092 RESID 350 (P): C 176.639 176.639 175.838 0.801 RESID 350 (P): CA 62.748 62.748 62.553 0.195 RESID 350 (P): CB 32.319 32.319 32.139 0.180 RESID 351 (Q): N 121.707 121.707 121.514 0.193 RESID 351 (Q): HA 4.428 4.428 4.257 0.171 RESID 351 (Q): C 175.898 175.898 175.460 0.438 RESID 351 (Q): CA 55.678 55.678 54.476 1.202 RESID 351 (Q): CB 30.054 30.054 29.285 0.769 RESID 351 (Q): H 8.255 8.255 8.529 -0.274 RESID 352 (N): N 123.275 123.275 120.390 2.885 RESID 352 (N): HA 5.470 5.470 5.663 -0.193 RESID 352 (N): C 175.324 175.324 174.569 0.755 RESID 352 (N): CA 54.009 54.009 52.049 1.960 RESID 352 (N): CB 40.414 40.414 40.651 -0.237 RESID 352 (N): H 8.860 8.860 8.548 0.312 RESID 353 (I): N 119.104 119.104 116.185 2.919 RESID 353 (I): HA 4.625 4.625 4.650 -0.025 RESID 353 (I): C 173.669 173.669 173.864 -0.195 RESID 353 (I): CA 60.201 60.201 59.804 0.397 RESID 353 (I): CB 41.404 41.404 41.716 -0.312 RESID 353 (I): H 8.808 8.808 8.889 -0.081 RESID 354 (Q): N 122.671 122.671 125.753 -3.082 RESID 354 (Q): HA 5.586 5.586 5.291 0.295 RESID 354 (Q): C 174.274 174.274 174.216 0.058 RESID 354 (Q): CA 54.491 54.491 54.713 -0.222 RESID 354 (Q): CB 31.120 31.120 30.642 0.478 RESID 354 (Q): H 8.021 8.021 8.376 -0.355 RESID 355 (F): N 120.679 120.679 125.598 -4.919 RESID 355 (F): HA 4.635 4.635 4.699 -0.064 RESID 355 (F): C 174.715 174.715 174.373 0.342 RESID 355 (F): CA 57.226 57.226 56.584 0.642 RESID 355 (F): CB 45.969 45.969 43.620 2.349 RESID 355 (F): H 8.403 8.403 9.293 -0.890 RESID 356 (S): N 116.116 116.116 117.828 -1.712 RESID 356 (S): HA 5.020 5.020 5.078 -0.058 RESID 356 (S): C 174.917 174.917 174.441 0.476 RESID 356 (S): CA 56.110 56.110 55.985 0.125 RESID 356 (S): CB 63.879 63.879 63.093 0.786 RESID 356 (S): H 8.757 8.757 8.630 0.127 RESID 357 (P): HA 3.776 3.776 4.686 -0.910 RESID 357 (P): C 176.155 176.155 177.907 -1.752 RESID 357 (P): CA 64.886 64.886 65.219 -0.333 RESID 357 (P): CB 31.222 31.222 31.850 -0.628 RESID 358 (S): N 107.859 107.859 111.444 -3.585 RESID 358 (S): HA 4.388 4.388 4.424 -0.036 RESID 358 (S): C 173.972 173.972 174.452 -0.480 RESID 358 (S): CA 57.728 57.728 58.276 -0.548 RESID 358 (S): CB 63.879 63.879 62.788 1.091 RESID 358 (S): H 7.636 7.636 8.231 -0.595 RESID 359 (A): N 126.012 126.012 126.384 -0.372 RESID 359 (A): HA 4.320 4.320 4.387 -0.067 RESID 359 (A): C 177.288 177.288 176.158 1.130 RESID 359 (A): CA 52.849 52.849 52.159 0.690 RESID 359 (A): CB 19.372 19.372 20.205 -0.833 RESID 359 (A): H 7.937 7.937 7.899 0.038 RESID 360 (K): N 119.699 119.699 123.160 -3.461 RESID 360 (K): HA 4.751 4.751 4.504 0.247 RESID 360 (K): C 179.638 179.638 177.637 2.001 RESID 360 (K): CA 54.815 54.815 55.807 -0.992 RESID 360 (K): CB 33.127 33.127 34.079 -0.952 RESID 360 (K): H 8.523 8.523 8.299 0.224 RESID 361 (L): N 123.297 123.297 125.921 -2.624 RESID 361 (L): HA 3.828 3.828 3.964 -0.136 RESID 361 (L): C 178.714 178.714 178.246 0.468 RESID 361 (L): CA 58.321 58.321 58.257 0.064 RESID 361 (L): CB 40.240 40.240 41.713 -1.473 RESID 361 (L): H 8.383 8.383 8.705 -0.322 RESID 362 (Q): N 117.900 117.900 118.658 -0.758 RESID 362 (Q): HA 3.621 3.621 3.943 -0.322 RESID 362 (Q): C 176.370 176.370 178.232 -1.862 RESID 362 (Q): CA 58.547 58.547 59.367 -0.820 RESID 362 (Q): CB 29.442 29.442 28.556 0.886 RESID 362 (Q): H 8.766 8.766 7.742 1.024 RESID 363 (E): N 116.341 116.341 117.901 -1.560 RESID 363 (E): HA 4.201 4.201 4.317 -0.116 RESID 363 (E): C 180.135 180.135 179.288 0.847 RESID 363 (E): CA 59.669 59.669 58.971 0.698 RESID 363 (E): CB 29.870 29.870 28.676 1.194 RESID 363 (E): H 7.783 7.783 8.637 -0.854 RESID 364 (V): N 120.647 120.647 119.518 1.129 RESID 364 (V): HA 3.421 3.421 3.580 -0.159 RESID 364 (V): C 177.380 177.380 177.788 -0.408 RESID 364 (V): CA 65.433 65.433 65.640 -0.207 RESID 364 (V): CB 30.964 30.964 31.158 -0.194 RESID 364 (V): H 7.224 7.224 7.198 0.026 RESID 365 (L): N 120.743 120.743 119.094 1.649 RESID 365 (L): HA 3.916 3.916 3.856 0.060 RESID 365 (L): C 178.974 178.974 178.876 0.098 RESID 365 (L): CA 58.612 58.612 57.381 1.231 RESID 365 (L): CB 41.425 41.425 40.688 0.737 RESID 365 (L): H 7.517 7.517 7.283 0.234 RESID 366 (D): N 119.329 119.329 118.128 1.201 RESID 366 (D): HA 4.306 4.306 4.346 -0.040 RESID 366 (D): C 177.992 177.992 179.039 -1.047 RESID 366 (D): CA 57.405 57.405 56.581 0.824 RESID 366 (D): CB 40.265 40.265 40.610 -0.345 RESID 366 (D): H 8.805 8.805 7.664 1.141 RESID 367 (Y): N 121.643 121.643 121.133 0.510 RESID 367 (Y): HA 4.305 4.305 4.324 -0.019 RESID 367 (Y): C 177.701 177.701 176.750 0.951 RESID 367 (Y): CA 61.777 61.777 60.745 1.032 RESID 367 (Y): CB 38.801 38.801 38.779 0.021 RESID 367 (Y): H 7.718 7.718 7.731 -0.013 RESID 368 (L): N 118.414 118.414 118.672 -0.258 RESID 368 (L): HA 3.910 3.910 4.095 -0.185 RESID 368 (L): C 178.019 178.019 178.260 -0.241 RESID 368 (L): CA 57.773 57.773 57.443 0.330 RESID 368 (L): CB 42.032 42.032 42.072 -0.040 RESID 368 (L): H 8.060 8.060 7.708 0.352 RESID 369 (T): N 106.606 106.606 108.048 -1.442 RESID 369 (T): HA 4.507 4.507 4.324 0.183 RESID 369 (T): C 176.576 176.576 174.722 1.854 RESID 369 (T): CA 63.245 63.245 61.853 1.392 RESID 369 (T): CB 70.517 70.517 70.006 0.511 RESID 369 (T): H 8.017 8.017 8.171 -0.154 RESID 370 (N): N 118.847 118.847 119.281 -0.434 RESID 370 (N): HA 4.846 4.846 4.999 -0.153 RESID 370 (N): C 176.455 176.455 174.660 1.795 RESID 370 (N): CA 53.944 53.944 52.448 1.496 RESID 370 (N): CB 39.718 39.718 42.006 -2.288 RESID 370 (N): H 8.149 8.149 8.292 -0.143 RESID 371 (S): N 116.888 116.888 117.673 -0.785 RESID 371 (S): HA 4.375 4.375 4.557 -0.182 RESID 371 (S): C 176.257 176.257 174.922 1.335 RESID 371 (S): CA 59.603 59.603 60.745 -1.142 RESID 371 (S): CB 63.792 63.792 63.529 0.264 RESID 371 (S): H 7.889 7.889 8.645 -0.756 RESID 372 (A): N 128.743 128.743 121.527 7.216 RESID 372 (A): HA 4.228 4.228 4.516 -0.288 RESID 372 (A): C 178.538 178.538 180.079 -1.541 RESID 372 (A): CA 54.491 54.491 54.415 0.076 RESID 372 (A): CB 18.772 18.772 18.847 -0.075 RESID 372 (A): H 8.836 8.836 7.889 0.947 RESID 373 (S): N 110.751 110.751 114.322 -3.571 RESID 373 (S): HA 4.426 4.426 4.336 0.090 RESID 373 (S): C 174.548 174.548 175.077 -0.529 RESID 373 (S): CA 59.415 59.415 60.818 -1.403 RESID 373 (S): CB 63.394 63.394 62.821 0.573 RESID 373 (S): H 8.069 8.069 8.464 -0.395 RESID 374 (L): N 122.012 122.012 119.194 2.818 RESID 374 (L): HA 4.465 4.465 4.476 -0.011 RESID 374 (L): C 175.716 175.716 176.599 -0.883 RESID 374 (L): CA 56.132 56.132 54.487 1.645 RESID 374 (L): CB 44.295 44.295 41.935 2.360 RESID 374 (L): H 7.547 7.547 7.430 0.117 RESID 375 (Q): N 116.052 116.052 118.066 -2.014 RESID 375 (Q): HA 4.003 4.003 4.052 -0.049 RESID 375 (Q): C 175.498 175.498 177.747 -2.249 RESID 375 (Q): CA 56.434 56.434 58.228 -1.794 RESID 375 (Q): CB 27.948 27.948 28.675 -0.727 RESID 375 (Q): H 8.060 8.060 7.540 0.520 RESID 376 (M): N 117.691 117.691 115.282 2.409 RESID 376 (M): HA 4.283 4.283 4.594 -0.311 RESID 376 (M): C 175.843 175.843 177.257 -1.414 RESID 376 (M): CA 57.728 57.728 57.155 0.573 RESID 376 (M): CB 33.451 33.451 33.054 0.397 RESID 376 (M): H 8.211 8.211 8.092 0.119 RESID 377 (K): N 122.028 122.028 119.845 2.183 RESID 377 (K): HA 4.414 4.414 4.280 0.134 RESID 377 (K): C 177.837 177.837 176.648 1.189 RESID 377 (K): CA 58.052 58.052 56.554 1.498 RESID 377 (K): CB 34.994 34.994 32.253 2.741 RESID 377 (K): H 9.461 9.461 8.039 1.422 RESID 378 (S): N 115.056 115.056 116.079 -1.023 RESID 378 (S): HA 4.650 4.650 4.432 0.218 RESID 378 (S): C 172.026 172.026 173.628 -1.602 RESID 378 (S): CA 55.038 55.038 56.011 -0.973 RESID 378 (S): CB 62.908 62.908 63.441 -0.534 RESID 378 (S): H 10.101 10.101 7.430 2.671 RESID 379 (P): HA 5.043 5.043 4.680 0.363 RESID 379 (P): C 175.422 175.422 175.183 0.239 RESID 379 (P): CA 63.792 63.792 62.597 1.195 RESID 379 (P): CB 33.703 33.703 32.525 1.178 RESID 380 (A): N 121.498 121.498 122.861 -1.363 RESID 380 (A): HA 5.137 5.137 4.898 0.239 RESID 380 (A): C 177.313 177.313 175.782 1.531 RESID 380 (A): CA 50.661 50.661 50.914 -0.253 RESID 380 (A): CB 22.118 22.118 21.986 0.132 RESID 380 (A): H 8.894 8.894 8.986 -0.092 RESID 381 (I): N 120.470 120.470 124.984 -4.514 RESID 381 (I): HA 4.967 4.967 4.627 0.340 RESID 381 (I): C 175.314 175.314 175.495 -0.181 RESID 381 (I): CA 61.056 61.056 60.525 0.531 RESID 381 (I): CB 41.364 41.364 39.542 1.822 RESID 381 (I): H 9.038 9.038 8.306 0.732 RESID 382 (T): N 123.297 123.297 124.167 -0.870 RESID 382 (T): HA 5.252 5.252 5.132 0.120 RESID 382 (T): C 172.289 172.289 172.593 -0.304 RESID 382 (T): CA 60.977 60.977 61.038 -0.061 RESID 382 (T): CB 71.919 71.919 71.519 0.400 RESID 382 (T): H 9.363 9.363 8.934 0.429 RESID 383 (A): N 123.340 123.340 126.959 -3.619 RESID 383 (A): HA 4.935 4.935 4.997 -0.062 RESID 383 (A): C 175.743 175.743 175.475 0.268 RESID 383 (A): CA 51.147 51.147 50.386 0.761 RESID 383 (A): CB 22.758 22.758 22.671 0.087 RESID 383 (A): H 8.896 8.896 9.104 -0.208 RESID 384 (T): N 118.815 118.815 115.270 3.545 RESID 384 (T): HA 4.892 4.892 5.340 -0.448 RESID 384 (T): C 174.098 174.098 174.166 -0.068 RESID 384 (T): CA 62.310 62.310 60.902 1.408 RESID 384 (T): CB 69.263 69.263 69.713 -0.450 RESID 384 (T): H 8.968 8.968 8.638 0.330 RESID 385 (L): N 128.711 128.711 127.007 1.704 RESID 385 (L): HA 4.791 4.791 4.753 0.038 RESID 385 (L): C 176.479 176.479 176.159 0.320 RESID 385 (L): CA 53.944 53.944 53.764 0.180 RESID 385 (L): CB 44.966 44.966 43.863 1.103 RESID 385 (L): H 8.667 8.667 9.029 -0.362 RESID 386 (E): N 124.470 124.470 126.003 -1.533 RESID 386 (E): HA 3.936 3.936 3.948 -0.012 RESID 386 (E): C 176.878 176.878 176.135 0.743 RESID 386 (E): CA 57.226 57.226 56.763 0.463 RESID 386 (E): CB 27.735 27.735 28.410 -0.675 RESID 386 (E): H 9.547 9.547 9.328 0.219 RESID 387 (G): N 104.068 104.068 103.279 0.789 RESID 387 (G): C 173.993 173.993 173.970 0.023 RESID 387 (G): CA 45.596 45.596 45.134 0.462 RESID 387 (G): H 8.578 8.578 8.299 0.279 RESID 388 (K): N 120.422 120.422 121.822 -1.400 RESID 388 (K): HA 4.701 4.701 4.471 0.230 RESID 388 (K): C 175.054 175.054 175.308 -0.254 RESID 388 (K): CA 54.491 54.491 55.157 -0.666 RESID 388 (K): CB 34.968 34.968 33.969 0.999 RESID 388 (K): H 7.826 7.826 7.707 0.119 RESID 389 (N): N 122.606 122.606 121.192 1.414 RESID 389 (N): HA 4.895 4.895 5.033 -0.138 RESID 389 (N): C 174.905 174.905 174.735 0.170 RESID 389 (N): CA 53.944 53.944 53.766 0.178 RESID 389 (N): CB 39.229 39.229 39.243 -0.014 RESID 389 (N): H 8.827 8.827 8.706 0.121 RESID 390 (R): N 125.867 125.867 126.039 -0.172 RESID 390 (R): HA 4.756 4.756 4.637 0.119 RESID 390 (R): C 175.224 175.224 174.895 0.329 RESID 390 (R): CA 54.491 54.491 54.783 -0.292 RESID 390 (R): CB 32.973 32.973 33.088 -0.115 RESID 390 (R): H 9.220 9.220 9.174 0.046 RESID 391 (T): N 122.574 122.574 121.845 0.729 RESID 391 (T): HA 4.289 4.289 4.360 -0.071 RESID 391 (T): C 174.010 174.010 174.641 -0.631 RESID 391 (T): CA 63.509 63.509 62.923 0.586 RESID 391 (T): CB 68.716 68.716 68.875 -0.159 RESID 391 (T): H 8.940 8.940 8.734 0.206 RESID 392 (L): N 128.647 128.647 127.682 0.965 RESID 392 (L): HA 4.339 4.339 4.480 -0.141 RESID 392 (L): C 176.670 176.670 176.199 0.471 RESID 392 (L): CA 56.132 56.132 55.581 0.550 RESID 392 (L): CB 42.678 42.678 42.733 -0.055 RESID 392 (L): H 9.096 9.096 8.766 0.330 RESID 393 (Y): N 113.514 113.514 118.739 -5.225 RESID 393 (Y): HA 4.618 4.618 4.542 0.076 RESID 393 (Y): C 173.455 173.455 174.689 -1.234 RESID 393 (Y): CA 59.415 59.415 56.087 3.328 RESID 393 (Y): CB 41.384 41.384 40.611 0.773 RESID 393 (Y): H 7.562 7.562 7.856 -0.294 RESID 402 (E): N 128.181 128.181 123.333 4.848 RESID 402 (E): H 8.645 8.645 8.906 -0.261 RESID 403 (R): N 117.080 117.080 121.450 -4.370 RESID 403 (R): HA 4.302 4.302 4.589 -0.287 RESID 403 (R): CA 58.321 58.321 54.869 3.452 RESID 403 (R): CB 31.165 31.165 30.347 0.818 RESID 403 (R): H 8.278 8.278 8.283 -0.005 RESID 404 (T): N 108.390 108.390 117.978 -9.588 RESID 404 (T): HA 4.932 4.932 3.796 1.136 RESID 404 (T): H 8.301 8.301 8.602 -0.301 RESID 405 (R): N 126.639 126.639 121.986 4.653 RESID 405 (R): H 8.549 8.549 7.926 0.623 RESID 406 (P): HA 4.431 4.431 4.439 -0.008 RESID 406 (P): C 178.434 178.434 177.747 0.687 RESID 406 (P): CA 65.980 65.980 65.155 0.825 RESID 406 (P): CB 31.348 31.348 32.327 -0.979 RESID 407 (N): N 114.574 114.574 117.657 -3.083 RESID 407 (N): HA 4.390 4.390 4.430 -0.040 RESID 407 (N): C 177.863 177.863 177.436 0.427 RESID 407 (N): CA 55.308 55.308 56.098 -0.790 RESID 407 (N): CB 37.530 37.530 37.524 0.006 RESID 407 (N): H 8.481 8.481 8.642 -0.161 RESID 408 (L): N 115.667 115.667 116.983 -1.316 RESID 408 (L): HA 3.861 3.861 4.232 -0.371 RESID 408 (L): C 177.708 177.708 178.073 -0.365 RESID 408 (L): CA 57.667 57.667 57.257 0.410 RESID 408 (L): CB 41.706 41.706 41.899 -0.193 RESID 408 (L): H 8.022 8.022 8.030 -0.008 RESID 409 (S): N 109.209 109.209 112.788 -3.579 RESID 409 (S): HA 4.588 4.588 4.390 0.198 RESID 409 (S): C 173.870 173.870 174.515 -0.645 RESID 409 (S): CA 58.321 58.321 59.680 -1.359 RESID 409 (S): CB 63.855 63.855 63.558 0.297 RESID 409 (S): H 7.232 7.232 7.560 -0.328 RESID 410 (K): N 122.735 122.735 120.309 2.426 RESID 410 (K): HA 4.609 4.609 4.416 0.193 RESID 410 (K): C 175.946 175.946 176.265 -0.319 RESID 410 (K): CA 55.463 55.463 54.706 0.757 RESID 410 (K): CB 34.422 34.422 33.328 1.095 RESID 410 (K): H 7.543 7.543 7.524 0.019 RESID 411 (T): N 110.944 110.944 110.632 0.312 RESID 411 (T): HA 5.003 5.003 4.897 0.106 RESID 411 (T): C 176.038 176.038 176.590 -0.552 RESID 411 (T): CA 60.221 60.221 60.536 -0.315 RESID 411 (T): CB 70.956 70.956 71.005 -0.049 RESID 411 (T): H 8.980 8.980 8.278 0.702 RESID 412 (L): N 118.076 118.076 120.878 -2.802 RESID 412 (L): HA 3.961 3.961 4.027 -0.066 RESID 412 (L): C 179.227 179.227 178.819 0.408 RESID 412 (L): CA 58.321 58.321 58.580 -0.259 RESID 412 (L): CB 39.914 39.914 41.570 -1.656 RESID 412 (L): H 8.434 8.434 8.750 -0.316 RESID 413 (K): N 116.373 116.373 120.195 -3.822 RESID 413 (K): HA 4.285 4.285 3.925 0.360 RESID 413 (K): C 181.338 181.338 179.607 1.731 RESID 413 (K): CA 58.868 58.868 59.356 -0.488 RESID 413 (K): CB 32.606 32.606 32.337 0.269 RESID 413 (K): H 8.171 8.171 7.796 0.375 RESID 414 (E): N 123.731 123.731 119.951 3.780 RESID 414 (E): HA 4.072 4.072 4.067 0.005 RESID 414 (E): C 179.202 179.202 178.939 0.263 RESID 414 (E): CA 58.868 58.868 59.035 -0.167 RESID 414 (E): CB 29.566 29.566 29.167 0.399 RESID 414 (E): H 8.326 8.326 7.778 0.548 RESID 415 (L): N 119.008 119.008 117.106 1.902 RESID 415 (L): HA 4.218 4.218 4.149 0.069 RESID 415 (L): C 176.505 176.505 177.461 -0.956 RESID 415 (L): CA 55.822 55.822 55.298 0.524 RESID 415 (L): CB 43.012 43.012 41.977 1.035 RESID 415 (L): H 7.993 7.993 7.425 0.568 RESID 416 (G): N 105.578 105.578 106.459 -0.881 RESID 416 (G): C 174.505 174.505 174.684 -0.179 RESID 416 (G): CA 45.191 45.191 45.541 -0.350 RESID 416 (G): H 7.880 7.880 7.754 0.126 RESID 417 (L): N 119.201 119.201 122.368 -3.167 RESID 417 (L): HA 4.599 4.599 4.997 -0.398 RESID 417 (L): C 176.208 176.208 176.729 -0.521 RESID 417 (L): CA 54.815 54.815 54.940 -0.125 RESID 417 (L): CB 41.867 41.867 43.180 -1.313 RESID 417 (L): H 7.466 7.466 7.364 0.102 RESID 418 (V): N 112.871 112.871 117.183 -4.312 RESID 418 (V): HA 4.782 4.782 4.261 0.521 RESID 418 (V): C 174.804 174.804 174.731 0.073 RESID 418 (V): CA 59.070 59.070 58.766 0.305 RESID 418 (V): CB 35.557 35.557 34.795 0.762 RESID 418 (V): H 8.003 8.003 8.561 -0.558 RESID 419 (D): N 119.972 119.972 121.643 -1.671 RESID 419 (D): HA 3.593 3.593 4.872 -1.279 RESID 419 (D): C 177.545 177.545 177.245 0.300 RESID 419 (D): CA 56.419 56.419 56.461 -0.042 RESID 419 (D): CB 42.035 42.035 41.089 0.946 RESID 419 (D): H 8.250 8.250 8.364 -0.114 RESID 420 (G): N 116.020 116.020 114.471 1.549 RESID 420 (G): C 173.763 173.763 174.287 -0.524 RESID 420 (G): CA 45.354 45.354 44.566 0.788 RESID 420 (G): H 8.704 8.704 8.559 0.145 RESID 421 (Q): N 121.514 121.514 120.532 0.982 RESID 421 (Q): HA 4.048 4.048 4.229 -0.181 RESID 421 (Q): C 175.023 175.023 174.369 0.654 RESID 421 (Q): CA 56.709 56.709 55.983 0.726 RESID 421 (Q): CB 29.511 29.511 29.884 -0.372 RESID 421 (Q): H 7.867 7.867 7.542 0.325 RESID 422 (E): N 123.859 123.859 125.964 -2.105 RESID 422 (E): HA 5.186 5.186 5.148 0.038 RESID 422 (E): C 176.877 176.877 175.541 1.336 RESID 422 (E): CA 55.786 55.786 55.476 0.310 RESID 422 (E): CB 31.509 31.509 31.073 0.436 RESID 422 (E): H 8.568 8.568 8.650 -0.082 RESID 423 (L): N 125.867 125.867 127.874 -2.007 RESID 423 (L): HA 5.080 5.080 4.540 0.540 RESID 423 (L): C 174.470 174.470 175.658 -1.188 RESID 423 (L): CA 53.686 53.686 54.068 -0.382 RESID 423 (L): CB 44.966 44.966 43.692 1.274 RESID 423 (L): H 9.313 9.313 9.176 0.137 RESID 424 (A): N 126.044 126.044 126.289 -0.245 RESID 424 (A): HA 5.206 5.206 4.777 0.429 RESID 424 (A): C 176.786 176.786 175.554 1.232 RESID 424 (A): CA 51.049 51.049 50.995 0.054 RESID 424 (A): CB 20.453 20.453 20.046 0.407 RESID 424 (A): H 8.918 8.918 8.997 -0.079 RESID 425 (V): N 124.759 124.759 125.184 -0.425 RESID 425 (V): HA 5.344 5.344 5.224 0.120 RESID 425 (V): C 173.757 173.757 174.467 -0.710 RESID 425 (V): CA 60.886 60.886 60.303 0.583 RESID 425 (V): CB 34.908 34.908 34.695 0.213 RESID 425 (V): H 9.357 9.357 8.893 0.464 RESID 426 (A): N 129.353 129.353 129.095 0.258 RESID 426 (A): HA 5.045 5.045 4.904 0.141 RESID 426 (A): C 175.938 175.938 175.483 0.455 RESID 426 (A): CA 50.133 50.133 49.751 0.382 RESID 426 (A): CB 22.758 22.758 22.882 -0.124 RESID 426 (A): H 8.502 8.502 8.928 -0.426 RESID 427 (D): N 120.165 120.165 122.470 -2.305 RESID 427 (D): HA 5.100 5.100 5.032 0.068 RESID 427 (D): C 176.669 176.669 176.314 0.355 RESID 427 (D): CA 54.491 54.491 53.452 1.039 RESID 427 (D): CB 46.891 46.891 44.302 2.589 RESID 427 (D): H 8.906 8.906 8.715 0.191 RESID 428 (V): N 119.201 119.201 115.839 3.362 RESID 428 (V): HA 4.153 4.153 4.119 0.034 RESID 428 (V): C 177.085 177.085 177.119 -0.034 RESID 428 (V): CA 63.992 63.992 64.650 -0.658 RESID 428 (V): CB 31.772 31.772 31.892 -0.121 RESID 428 (V): H 8.114 8.114 8.658 -0.544 RESID 429 (T): N 110.173 110.173 109.961 0.212 RESID 429 (T): HA 4.235 4.235 4.457 -0.222 RESID 429 (T): C 174.905 174.905 174.630 0.275 RESID 429 (T): CA 63.533 63.533 62.602 0.931 RESID 429 (T): CB 70.613 70.613 69.077 1.536 RESID 429 (T): H 7.899 7.899 7.922 -0.023 RESID 430 (T): N 116.438 116.438 118.155 -1.717 RESID 430 (T): HA 5.132 5.132 4.655 0.477 RESID 430 (T): C 173.160 173.160 173.202 -0.042 RESID 430 (T): CA 57.863 57.863 59.864 -2.001 RESID 430 (T): CB 71.050 71.050 69.968 1.082 RESID 430 (T): H 7.810 7.810 7.441 0.369 RESID 431 (P): HA 4.582 4.582 4.610 -0.028 RESID 431 (P): CA 64.086 64.086 62.930 1.156 RESID 431 (P): CB 31.995 31.995 31.297 0.698 RESID 432 (Q): N 117.241 117.241 118.473 -1.232 RESID 432 (Q): HA 4.618 4.618 4.572 0.046 RESID 432 (Q): C 175.653 175.653 174.088 1.565 RESID 432 (Q): CA 54.491 54.491 54.364 0.127 RESID 432 (Q): CB 30.799 30.799 31.245 -0.446 RESID 432 (Q): H 7.786 7.786 7.536 0.250 RESID 433 (T): N 119.651 119.651 116.922 2.729 RESID 433 (T): HA 4.440 4.440 4.735 -0.295 RESID 433 (T): C 173.939 173.939 174.543 -0.604 RESID 433 (T): CA 63.792 63.792 62.339 1.453 RESID 433 (T): CB 70.357 70.357 69.542 0.815 RESID 433 (T): H 8.460 8.460 8.398 0.062 RESID 434 (V): N 128.068 128.068 127.841 0.227 RESID 434 (V): HA 4.153 4.153 4.264 -0.111 RESID 434 (V): C 174.083 174.083 174.692 -0.609 RESID 434 (V): CA 61.827 61.827 61.591 0.236 RESID 434 (V): CB 33.937 33.937 33.178 0.759 RESID 434 (V): H 9.275 9.275 9.259 0.016 RESID 435 (L): N 125.755 125.755 125.803 -0.048 RESID 435 (L): HA 5.304 5.304 5.422 -0.118 RESID 435 (L): C 176.455 176.455 176.186 0.269 RESID 435 (L): CA 53.396 53.396 53.712 -0.316 RESID 435 (L): CB 44.023 44.023 43.860 0.163 RESID 435 (L): H 8.169 8.169 8.628 -0.459 RESID 436 (F): N 120.743 120.743 121.594 -0.851 RESID 436 (F): HA 5.314 5.314 5.474 -0.160 RESID 436 (F): C 174.788 174.788 174.938 -0.150 RESID 436 (F): CA 56.327 56.327 56.266 0.061 RESID 436 (F): CB 43.330 43.330 43.067 0.263 RESID 436 (F): H 9.222 9.222 9.373 -0.151 RESID 437 (K): N 123.120 123.120 122.946 0.174 RESID 437 (K): HA 4.708 4.708 5.363 -0.655 RESID 437 (K): C 174.606 174.606 175.036 -0.430 RESID 437 (K): CA 55.139 55.139 55.231 -0.092 RESID 437 (K): CB 34.269 34.269 34.958 -0.688 RESID 437 (K): H 8.908 8.908 9.334 -0.426 RESID 438 (L): N 128.422 128.422 126.885 1.537 RESID 438 (L): HA 4.480 4.480 4.923 -0.443 RESID 438 (L): C 175.327 175.327 174.722 0.605 RESID 438 (L): CA 55.139 55.139 53.601 1.538 RESID 438 (L): CB 43.976 43.976 44.295 -0.319 RESID 438 (L): H 8.755 8.755 8.566 0.189 RESID 439 (H): N 123.859 123.859 126.096 -2.237 RESID 439 (H): HA 5.180 5.180 5.092 0.088 RESID 439 (H): C 174.297 174.297 173.748 0.549 RESID 439 (H): CA 53.396 53.396 54.412 -1.016 RESID 439 (H): CB 30.786 30.786 32.558 -1.772 RESID 439 (H): H 8.891 8.891 9.216 -0.325 RESID 440 (F): N 123.544 123.544 123.468 0.076 RESID 440 (F): HA 6.231 6.231 5.899 0.332 RESID 440 (F): C 178.229 178.229 176.958 1.271 RESID 440 (F): CA 53.690 53.690 56.366 -2.676 RESID 440 (F): CB 39.477 39.477 41.166 -1.689 RESID 440 (F): H 8.896 8.896 8.479 0.417 RESID 441 (T): N 114.382 114.382 117.089 -2.707 RESID 441 (T): HA 4.617 4.617 4.660 -0.043 RESID 441 (T): C 173.867 173.867 174.161 -0.294 RESID 441 (T): CA 61.327 61.327 61.415 -0.088 RESID 441 (T): CB 69.561 69.561 69.975 -0.414 RESID 441 (T): H 7.973 7.973 8.595 -0.622 N HA C CA CB H RESID 348 (Q): 1.796 -0.004 -0.266 0.004 0.703 -0.016 RESID 349 (L): 3.063 0.047 0.061 0.307 0.381 0.864 RESID 350 (P): ----- -0.092 0.801 0.195 0.180 ----- RESID 351 (Q): 0.193 0.171 0.438 1.202 0.769 -0.274 RESID 352 (N): 2.885 -0.193 0.755 1.960 -0.237 0.312 RESID 353 (I): 2.919 -0.025 -0.195 0.397 -0.312 -0.081 RESID 354 (Q): -3.082 0.295 0.058 -0.222 0.478 -0.355 RESID 355 (F): -4.919 -0.064 0.342 0.642 2.349 -0.890 RESID 356 (S): -1.712 -0.058 0.476 0.125 0.786 0.127 RESID 357 (P): ----- -0.910 -1.752 -0.333 -0.628 ----- RESID 358 (S): -3.585 -0.036 -0.480 -0.548 1.091 -0.595 RESID 359 (A): -0.372 -0.067 1.130 0.690 -0.833 0.038 RESID 360 (K): -3.461 0.247 2.001 -0.992 -0.952 0.224 RESID 361 (L): -2.624 -0.136 0.468 0.064 -1.473 -0.322 RESID 362 (Q): -0.758 -0.322 -1.862 -0.820 0.886 1.024 RESID 363 (E): -1.560 -0.116 0.847 0.698 1.194 -0.854 RESID 364 (V): 1.129 -0.159 -0.408 -0.207 -0.194 0.026 RESID 365 (L): 1.649 0.060 0.098 1.231 0.737 0.234 RESID 366 (D): 1.201 -0.040 -1.047 0.824 -0.345 1.141 RESID 367 (Y): 0.510 -0.019 0.951 1.032 0.021 -0.013 RESID 368 (L): -0.258 -0.185 -0.241 0.330 -0.040 0.352 RESID 369 (T): -1.442 0.183 1.854 1.392 0.511 -0.154 RESID 370 (N): -0.434 -0.153 1.795 1.496 -2.288 -0.143 RESID 371 (S): -0.785 -0.182 1.335 -1.142 0.264 -0.756 RESID 372 (A): 7.216 -0.288 -1.541 0.076 -0.075 0.947 RESID 373 (S): -3.571 0.090 -0.529 -1.403 0.573 -0.395 RESID 374 (L): 2.818 -0.011 -0.883 1.645 2.360 0.117 RESID 375 (Q): -2.014 -0.049 -2.249 -1.794 -0.727 0.520 RESID 376 (M): 2.409 -0.311 -1.414 0.573 0.397 0.119 RESID 377 (K): 2.183 0.134 1.189 1.498 2.741 1.422 RESID 378 (S): -1.023 0.218 -1.602 -0.973 -0.534 2.671 RESID 379 (P): ----- 0.363 0.239 1.195 1.178 ----- RESID 380 (A): -1.363 0.239 1.531 -0.253 0.132 -0.092 RESID 381 (I): -4.514 0.340 -0.181 0.531 1.822 0.732 RESID 382 (T): -0.870 0.120 -0.304 -0.061 0.400 0.429 RESID 383 (A): -3.619 -0.062 0.268 0.761 0.087 -0.208 RESID 384 (T): 3.545 -0.448 -0.068 1.408 -0.450 0.330 RESID 385 (L): 1.704 0.038 0.320 0.180 1.103 -0.362 RESID 386 (E): -1.533 -0.012 0.743 0.463 -0.675 0.219 RESID 387 (G): 0.789 ----- 0.023 0.462 ----- 0.279 RESID 388 (K): -1.400 0.230 -0.254 -0.666 0.999 0.119 RESID 389 (N): 1.414 -0.138 0.170 0.178 -0.014 0.121 RESID 390 (R): -0.172 0.119 0.329 -0.292 -0.115 0.046 RESID 391 (T): 0.729 -0.071 -0.631 0.586 -0.159 0.206 RESID 392 (L): 0.965 -0.141 0.471 0.550 -0.055 0.330 RESID 393 (Y): -5.225 0.076 -1.234 3.328 0.773 -0.294 RESID 402 (E): 4.848 ----- ----- ----- ----- -0.261 RESID 403 (R): -4.370 -0.287 ----- 3.452 0.818 -0.005 RESID 404 (T): -9.588 1.136 ----- ----- ----- -0.301 RESID 405 (R): 4.653 ----- ----- ----- ----- 0.623 RESID 406 (P): ----- -0.008 0.687 0.825 -0.979 ----- RESID 407 (N): -3.083 -0.040 0.427 -0.790 0.006 -0.161 RESID 408 (L): -1.316 -0.371 -0.365 0.410 -0.193 -0.008 RESID 409 (S): -3.579 0.198 -0.645 -1.359 0.297 -0.328 RESID 410 (K): 2.426 0.193 -0.319 0.757 1.095 0.019 RESID 411 (T): 0.312 0.106 -0.552 -0.315 -0.049 0.702 RESID 412 (L): -2.802 -0.066 0.408 -0.259 -1.656 -0.316 RESID 413 (K): -3.822 0.360 1.731 -0.488 0.269 0.375 RESID 414 (E): 3.780 0.005 0.263 -0.167 0.399 0.548 RESID 415 (L): 1.902 0.069 -0.956 0.524 1.035 0.568 RESID 416 (G): -0.881 ----- -0.179 -0.350 ----- 0.126 RESID 417 (L): -3.167 -0.398 -0.521 -0.125 -1.313 0.102 RESID 418 (V): -4.312 0.521 0.073 0.305 0.762 -0.558 RESID 419 (D): -1.671 -1.279 0.300 -0.042 0.946 -0.114 RESID 420 (G): 1.549 ----- -0.524 0.788 ----- 0.145 RESID 421 (Q): 0.982 -0.181 0.654 0.726 -0.372 0.325 RESID 422 (E): -2.105 0.038 1.336 0.310 0.436 -0.082 RESID 423 (L): -2.007 0.540 -1.188 -0.382 1.274 0.137 RESID 424 (A): -0.245 0.429 1.232 0.054 0.407 -0.079 RESID 425 (V): -0.425 0.120 -0.710 0.583 0.213 0.464 RESID 426 (A): 0.258 0.141 0.455 0.382 -0.124 -0.426 RESID 427 (D): -2.305 0.068 0.355 1.039 2.589 0.191 RESID 428 (V): 3.362 0.034 -0.034 -0.658 -0.121 -0.544 RESID 429 (T): 0.212 -0.222 0.275 0.931 1.536 -0.023 RESID 430 (T): -1.717 0.477 -0.042 -2.001 1.082 0.369 RESID 431 (P): ----- -0.028 ----- 1.156 0.698 ----- RESID 432 (Q): -1.232 0.046 1.565 0.127 -0.446 0.250 RESID 433 (T): 2.729 -0.295 -0.604 1.453 0.815 0.062 RESID 434 (V): 0.227 -0.111 -0.609 0.236 0.759 0.016 RESID 435 (L): -0.048 -0.118 0.269 -0.316 0.163 -0.459 RESID 436 (F): -0.851 -0.160 -0.150 0.061 0.263 -0.151 RESID 437 (K): 0.174 -0.655 -0.430 -0.092 -0.688 -0.426 RESID 438 (L): 1.537 -0.443 0.605 1.538 -0.319 0.189 RESID 439 (H): -2.237 0.088 0.549 -1.016 -1.772 -0.325 RESID 440 (F): 0.076 0.332 1.271 -2.676 -1.689 0.417 RESID 441 (T): -2.707 -0.043 -0.294 -0.088 -0.414 -0.622 DATA CS_STAT_INFO N RMS: 2.722 ppm Count: 81 Average Difference: 0.452 +/- 2.701 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 88 Average Difference: -0.010 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 82 Average Difference: -0.065 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 84 Average Difference: -0.255 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 0.972 ppm Count: 81 Average Difference: -0.218 +/- 0.953 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 81 Average Difference: -0.094 +/- 0.525 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.588 -0.018 RESID 347 (S): C 174.335 174.335 173.830 0.505 RESID 347 (S): CA 58.350 58.350 57.171 1.179 RESID 347 (S): CB 63.999 63.999 66.500 -2.501 RESID 348 (Q): N 122.478 122.478 120.529 1.949 RESID 348 (Q): HA 4.430 4.430 4.399 0.030 RESID 348 (Q): C 175.651 175.651 176.034 -0.383 RESID 348 (Q): CA 55.743 55.743 56.052 -0.309 RESID 348 (Q): CB 29.750 29.750 29.125 0.625 RESID 348 (Q): H 8.532 8.532 8.368 0.164 RESID 349 (L): N 125.369 125.369 119.320 6.049 RESID 349 (L): HA 4.634 4.634 4.966 -0.332 RESID 349 (L): C 175.324 175.324 174.835 0.489 RESID 349 (L): CA 53.197 53.197 52.201 0.996 RESID 349 (L): CB 41.867 41.867 41.923 -0.056 RESID 349 (L): H 8.403 8.403 7.666 0.737 RESID 350 (P): HA 4.360 4.360 4.537 -0.177 RESID 350 (P): C 176.639 176.639 176.412 0.227 RESID 350 (P): CA 62.748 62.748 62.412 0.336 RESID 350 (P): CB 32.319 32.319 32.285 0.034 RESID 351 (Q): N 121.707 121.707 122.221 -0.514 RESID 351 (Q): HA 4.428 4.428 4.415 0.013 RESID 351 (Q): C 175.898 175.898 175.240 0.658 RESID 351 (Q): CA 55.678 55.678 54.876 0.802 RESID 351 (Q): CB 30.054 30.054 30.674 -0.620 RESID 351 (Q): H 8.255 8.255 8.196 0.059 RESID 352 (N): N 123.275 123.275 122.018 1.257 RESID 352 (N): HA 5.470 5.470 5.587 -0.117 RESID 352 (N): C 175.324 175.324 174.792 0.532 RESID 352 (N): CA 54.009 54.009 52.849 1.160 RESID 352 (N): CB 40.414 40.414 40.767 -0.353 RESID 352 (N): H 8.860 8.860 8.644 0.216 RESID 353 (I): N 119.104 119.104 119.752 -0.648 RESID 353 (I): HA 4.625 4.625 4.849 -0.224 RESID 353 (I): C 173.669 173.669 174.196 -0.527 RESID 353 (I): CA 60.201 60.201 59.491 0.710 RESID 353 (I): CB 41.404 41.404 41.949 -0.545 RESID 353 (I): H 8.808 8.808 9.319 -0.511 RESID 354 (Q): N 122.671 122.671 121.945 0.726 RESID 354 (Q): HA 5.586 5.586 5.609 -0.023 RESID 354 (Q): C 174.274 174.274 174.170 0.104 RESID 354 (Q): CA 54.491 54.491 53.897 0.594 RESID 354 (Q): CB 31.120 31.120 31.838 -0.718 RESID 354 (Q): H 8.021 8.021 8.292 -0.271 RESID 355 (F): N 120.679 120.679 122.631 -1.952 RESID 355 (F): HA 4.635 4.635 4.757 -0.122 RESID 355 (F): C 174.715 174.715 174.588 0.127 RESID 355 (F): CA 57.226 57.226 56.479 0.747 RESID 355 (F): CB 45.969 45.969 43.661 2.308 RESID 355 (F): H 8.403 8.403 9.274 -0.871 RESID 356 (S): N 116.116 116.116 117.580 -1.464 RESID 356 (S): HA 5.020 5.020 5.099 -0.079 RESID 356 (S): C 174.917 174.917 174.078 0.839 RESID 356 (S): CA 56.110 56.110 56.967 -0.857 RESID 356 (S): CB 63.879 63.879 63.191 0.688 RESID 356 (S): H 8.757 8.757 8.716 0.041 RESID 357 (P): HA 3.776 3.776 4.268 -0.492 RESID 357 (P): C 176.155 176.155 177.593 -1.438 RESID 357 (P): CA 64.886 64.886 65.018 -0.132 RESID 357 (P): CB 31.222 31.222 31.551 -0.329 RESID 358 (S): N 107.859 107.859 111.678 -3.819 RESID 358 (S): HA 4.388 4.388 4.455 -0.067 RESID 358 (S): C 173.972 173.972 174.611 -0.639 RESID 358 (S): CA 57.728 57.728 58.455 -0.727 RESID 358 (S): CB 63.879 63.879 62.936 0.943 RESID 358 (S): H 7.636 7.636 7.995 -0.359 RESID 359 (A): N 126.012 126.012 126.265 -0.253 RESID 359 (A): HA 4.320 4.320 4.427 -0.107 RESID 359 (A): C 177.288 177.288 176.263 1.025 RESID 359 (A): CA 52.849 52.849 52.444 0.405 RESID 359 (A): CB 19.372 19.372 20.049 -0.677 RESID 359 (A): H 7.937 7.937 7.996 -0.059 RESID 360 (K): N 119.699 119.699 120.483 -0.784 RESID 360 (K): HA 4.751 4.751 4.701 0.050 RESID 360 (K): C 179.638 179.638 177.598 2.040 RESID 360 (K): CA 54.815 54.815 55.062 -0.248 RESID 360 (K): CB 33.127 33.127 33.319 -0.192 RESID 360 (K): H 8.523 8.523 8.251 0.272 RESID 361 (L): N 123.297 123.297 123.334 -0.037 RESID 361 (L): HA 3.828 3.828 3.939 -0.111 RESID 361 (L): C 178.714 178.714 178.186 0.528 RESID 361 (L): CA 58.321 58.321 58.400 -0.079 RESID 361 (L): CB 40.240 40.240 41.807 -1.567 RESID 361 (L): H 8.383 8.383 8.207 0.176 RESID 362 (Q): N 117.900 117.900 118.926 -1.026 RESID 362 (Q): HA 3.621 3.621 3.891 -0.270 RESID 362 (Q): C 176.370 176.370 178.193 -1.823 RESID 362 (Q): CA 58.547 58.547 59.522 -0.975 RESID 362 (Q): CB 29.442 29.442 28.689 0.753 RESID 362 (Q): H 8.766 8.766 7.580 1.186 RESID 363 (E): N 116.341 116.341 118.975 -2.634 RESID 363 (E): HA 4.201 4.201 4.105 0.096 RESID 363 (E): C 180.135 180.135 179.317 0.818 RESID 363 (E): CA 59.669 59.669 59.095 0.574 RESID 363 (E): CB 29.870 29.870 28.895 0.975 RESID 363 (E): H 7.783 7.783 8.375 -0.592 RESID 364 (V): N 120.647 120.647 120.053 0.594 RESID 364 (V): HA 3.421 3.421 3.225 0.196 RESID 364 (V): C 177.380 177.380 178.264 -0.884 RESID 364 (V): CA 65.433 65.433 65.995 -0.562 RESID 364 (V): CB 30.964 30.964 31.154 -0.190 RESID 364 (V): H 7.224 7.224 7.589 -0.365 RESID 365 (L): N 120.743 120.743 119.155 1.588 RESID 365 (L): HA 3.916 3.916 3.891 0.025 RESID 365 (L): C 178.974 178.974 178.300 0.674 RESID 365 (L): CA 58.612 58.612 58.351 0.261 RESID 365 (L): CB 41.425 41.425 41.027 0.398 RESID 365 (L): H 7.517 7.517 7.432 0.085 RESID 366 (D): N 119.329 119.329 119.659 -0.330 RESID 366 (D): HA 4.306 4.306 4.282 0.024 RESID 366 (D): C 177.992 177.992 177.384 0.608 RESID 366 (D): CA 57.405 57.405 57.387 0.018 RESID 366 (D): CB 40.265 40.265 41.351 -1.086 RESID 366 (D): H 8.805 8.805 8.041 0.764 RESID 367 (Y): N 121.643 121.643 119.304 2.339 RESID 367 (Y): HA 4.305 4.305 4.261 0.044 RESID 367 (Y): C 177.701 177.701 177.390 0.311 RESID 367 (Y): CA 61.777 61.777 60.399 1.378 RESID 367 (Y): CB 38.801 38.801 39.065 -0.264 RESID 367 (Y): H 7.718 7.718 8.017 -0.299 RESID 368 (L): N 118.414 118.414 119.099 -0.685 RESID 368 (L): HA 3.910 3.910 4.084 -0.174 RESID 368 (L): C 178.019 178.019 177.863 0.156 RESID 368 (L): CA 57.773 57.773 57.449 0.324 RESID 368 (L): CB 42.032 42.032 42.445 -0.413 RESID 368 (L): H 8.060 8.060 7.822 0.238 RESID 369 (T): N 106.606 106.606 109.677 -3.071 RESID 369 (T): HA 4.507 4.507 4.350 0.157 RESID 369 (T): C 176.576 176.576 173.958 2.618 RESID 369 (T): CA 63.245 63.245 63.089 0.156 RESID 369 (T): CB 70.517 70.517 70.127 0.390 RESID 369 (T): H 8.017 8.017 7.560 0.457 RESID 370 (N): N 118.847 118.847 118.855 -0.008 RESID 370 (N): HA 4.846 4.846 4.924 -0.078 RESID 370 (N): C 176.455 176.455 175.111 1.344 RESID 370 (N): CA 53.944 53.944 52.393 1.551 RESID 370 (N): CB 39.718 39.718 41.328 -1.610 RESID 370 (N): H 8.149 8.149 8.371 -0.222 RESID 371 (S): N 116.888 116.888 118.169 -1.281 RESID 371 (S): HA 4.375 4.375 4.392 -0.017 RESID 371 (S): C 176.257 176.257 174.828 1.429 RESID 371 (S): CA 59.603 59.603 61.540 -1.937 RESID 371 (S): CB 63.792 63.792 63.610 0.182 RESID 371 (S): H 7.889 7.889 8.699 -0.810 RESID 372 (A): N 128.743 128.743 121.908 6.835 RESID 372 (A): HA 4.228 4.228 4.555 -0.327 RESID 372 (A): C 178.538 178.538 179.917 -1.379 RESID 372 (A): CA 54.491 54.491 54.291 0.200 RESID 372 (A): CB 18.772 18.772 18.971 -0.199 RESID 372 (A): H 8.836 8.836 7.973 0.863 RESID 373 (S): N 110.751 110.751 114.358 -3.607 RESID 373 (S): HA 4.426 4.426 4.323 0.103 RESID 373 (S): C 174.548 174.548 175.143 -0.595 RESID 373 (S): CA 59.415 59.415 60.058 -0.643 RESID 373 (S): CB 63.394 63.394 63.138 0.256 RESID 373 (S): H 8.069 8.069 8.307 -0.238 RESID 374 (L): N 122.012 122.012 119.930 2.082 RESID 374 (L): HA 4.465 4.465 4.473 -0.008 RESID 374 (L): C 175.716 175.716 176.362 -0.646 RESID 374 (L): CA 56.132 56.132 54.533 1.599 RESID 374 (L): CB 44.295 44.295 41.547 2.748 RESID 374 (L): H 7.547 7.547 7.702 -0.155 RESID 375 (Q): N 116.052 116.052 118.095 -2.043 RESID 375 (Q): HA 4.003 4.003 4.060 -0.057 RESID 375 (Q): C 175.498 175.498 177.402 -1.904 RESID 375 (Q): CA 56.434 56.434 58.309 -1.875 RESID 375 (Q): CB 27.948 27.948 28.862 -0.914 RESID 375 (Q): H 8.060 8.060 7.642 0.418 RESID 376 (M): N 117.691 117.691 110.343 7.348 RESID 376 (M): HA 4.283 4.283 4.675 -0.392 RESID 376 (M): C 175.843 175.843 176.271 -0.428 RESID 376 (M): CA 57.728 57.728 56.200 1.528 RESID 376 (M): CB 33.451 33.451 33.407 0.043 RESID 376 (M): H 8.211 8.211 7.851 0.360 RESID 377 (K): N 122.028 122.028 120.433 1.595 RESID 377 (K): HA 4.414 4.414 4.320 0.094 RESID 377 (K): C 177.837 177.837 176.607 1.230 RESID 377 (K): CA 58.052 58.052 56.748 1.304 RESID 377 (K): CB 34.994 34.994 32.201 2.793 RESID 377 (K): H 9.461 9.461 8.009 1.452 RESID 378 (S): N 115.056 115.056 116.112 -1.056 RESID 378 (S): HA 4.650 4.650 4.472 0.178 RESID 378 (S): C 172.026 172.026 173.480 -1.454 RESID 378 (S): CA 55.038 55.038 56.001 -0.963 RESID 378 (S): CB 62.908 62.908 63.601 -0.693 RESID 378 (S): H 10.101 10.101 7.474 2.627 RESID 379 (P): HA 5.043 5.043 4.589 0.454 RESID 379 (P): C 175.422 175.422 174.869 0.553 RESID 379 (P): CA 63.792 63.792 62.186 1.606 RESID 379 (P): CB 33.703 33.703 32.567 1.136 RESID 380 (A): N 121.498 121.498 122.463 -0.965 RESID 380 (A): HA 5.137 5.137 3.892 1.245 RESID 380 (A): C 177.313 177.313 175.503 1.810 RESID 380 (A): CA 50.661 50.661 50.312 0.348 RESID 380 (A): CB 22.118 22.118 21.842 0.276 RESID 380 (A): H 8.894 8.894 8.704 0.190 RESID 381 (I): N 120.470 120.470 125.405 -4.935 RESID 381 (I): HA 4.967 4.967 4.891 0.076 RESID 381 (I): C 175.314 175.314 175.282 0.032 RESID 381 (I): CA 61.056 61.056 60.108 0.948 RESID 381 (I): CB 41.364 41.364 39.708 1.656 RESID 381 (I): H 9.038 9.038 8.588 0.450 RESID 382 (T): N 123.297 123.297 123.382 -0.085 RESID 382 (T): HA 5.252 5.252 4.812 0.440 RESID 382 (T): C 172.289 172.289 172.622 -0.333 RESID 382 (T): CA 60.977 60.977 61.102 -0.125 RESID 382 (T): CB 71.919 71.919 71.564 0.355 RESID 382 (T): H 9.363 9.363 8.493 0.870 RESID 383 (A): N 123.340 123.340 128.677 -5.337 RESID 383 (A): HA 4.935 4.935 4.948 -0.013 RESID 383 (A): C 175.743 175.743 175.445 0.298 RESID 383 (A): CA 51.147 51.147 50.999 0.148 RESID 383 (A): CB 22.758 22.758 22.569 0.189 RESID 383 (A): H 8.896 8.896 8.480 0.416 RESID 384 (T): N 118.815 118.815 119.924 -1.109 RESID 384 (T): HA 4.892 4.892 5.184 -0.292 RESID 384 (T): C 174.098 174.098 173.733 0.365 RESID 384 (T): CA 62.310 62.310 62.440 -0.130 RESID 384 (T): CB 69.263 69.263 69.591 -0.328 RESID 384 (T): H 8.968 8.968 8.551 0.417 RESID 385 (L): N 128.711 128.711 127.668 1.043 RESID 385 (L): HA 4.791 4.791 4.779 0.012 RESID 385 (L): C 176.479 176.479 176.283 0.196 RESID 385 (L): CA 53.944 53.944 53.532 0.412 RESID 385 (L): CB 44.966 44.966 45.374 -0.408 RESID 385 (L): H 8.667 8.667 9.131 -0.464 RESID 386 (E): N 124.470 124.470 126.699 -2.229 RESID 386 (E): HA 3.936 3.936 3.914 0.022 RESID 386 (E): C 176.878 176.878 176.278 0.600 RESID 386 (E): CA 57.226 57.226 56.584 0.642 RESID 386 (E): CB 27.735 27.735 29.117 -1.382 RESID 386 (E): H 9.547 9.547 9.311 0.236 RESID 387 (G): N 104.068 104.068 103.798 0.270 RESID 387 (G): C 173.993 173.993 174.006 -0.013 RESID 387 (G): CA 45.596 45.596 45.118 0.478 RESID 387 (G): H 8.578 8.578 8.307 0.271 RESID 388 (K): N 120.422 120.422 121.783 -1.361 RESID 388 (K): HA 4.701 4.701 4.454 0.247 RESID 388 (K): C 175.054 175.054 174.940 0.114 RESID 388 (K): CA 54.491 54.491 55.226 -0.735 RESID 388 (K): CB 34.968 34.968 34.001 0.967 RESID 388 (K): H 7.826 7.826 7.777 0.049 RESID 389 (N): N 122.606 122.606 121.847 0.759 RESID 389 (N): HA 4.895 4.895 4.972 -0.077 RESID 389 (N): C 174.905 174.905 175.239 -0.334 RESID 389 (N): CA 53.944 53.944 53.341 0.603 RESID 389 (N): CB 39.229 39.229 39.353 -0.124 RESID 389 (N): H 8.827 8.827 8.734 0.093 RESID 390 (R): N 125.867 125.867 127.756 -1.889 RESID 390 (R): HA 4.756 4.756 4.718 0.038 RESID 390 (R): C 175.224 175.224 175.723 -0.499 RESID 390 (R): CA 54.491 54.491 54.624 -0.133 RESID 390 (R): CB 32.973 32.973 33.042 -0.070 RESID 390 (R): H 9.220 9.220 9.026 0.194 RESID 391 (T): N 122.574 122.574 121.066 1.508 RESID 391 (T): HA 4.289 4.289 4.251 0.038 RESID 391 (T): C 174.010 174.010 173.864 0.146 RESID 391 (T): CA 63.509 63.509 64.029 -0.520 RESID 391 (T): CB 68.716 68.716 69.005 -0.289 RESID 391 (T): H 8.940 8.940 8.700 0.240 RESID 392 (L): N 128.647 128.647 126.466 2.181 RESID 392 (L): HA 4.339 4.339 4.573 -0.234 RESID 392 (L): C 176.670 176.670 176.281 0.389 RESID 392 (L): CA 56.132 56.132 56.130 0.002 RESID 392 (L): CB 42.678 42.678 43.334 -0.656 RESID 392 (L): H 9.096 9.096 8.432 0.664 RESID 393 (Y): N 113.514 113.514 117.358 -3.844 RESID 393 (Y): HA 4.618 4.618 4.539 0.079 RESID 393 (Y): C 173.455 173.455 175.513 -2.058 RESID 393 (Y): CA 59.415 59.415 58.088 1.327 RESID 393 (Y): CB 41.384 41.384 41.514 -0.130 RESID 393 (Y): H 7.562 7.562 7.572 -0.010 RESID 402 (E): N 128.181 128.181 124.705 3.476 RESID 402 (E): H 8.645 8.645 8.646 -0.001 RESID 403 (R): N 117.080 117.080 126.341 -9.261 RESID 403 (R): HA 4.302 4.302 4.536 -0.234 RESID 403 (R): CA 58.321 58.321 54.780 3.541 RESID 403 (R): CB 31.165 31.165 31.956 -0.790 RESID 403 (R): H 8.278 8.278 7.941 0.337 RESID 404 (T): N 108.390 108.390 119.237 -10.847 RESID 404 (T): HA 4.932 4.932 4.290 0.642 RESID 404 (T): H 8.301 8.301 8.568 -0.267 RESID 405 (R): N 126.639 126.639 119.484 7.155 RESID 405 (R): H 8.549 8.549 7.901 0.648 RESID 406 (P): HA 4.431 4.431 4.209 0.222 RESID 406 (P): C 178.434 178.434 177.752 0.682 RESID 406 (P): CA 65.980 65.980 65.077 0.903 RESID 406 (P): CB 31.348 31.348 31.818 -0.470 RESID 407 (N): N 114.574 114.574 116.600 -2.026 RESID 407 (N): HA 4.390 4.390 4.431 -0.041 RESID 407 (N): C 177.863 177.863 177.270 0.593 RESID 407 (N): CA 55.308 55.308 56.672 -1.364 RESID 407 (N): CB 37.530 37.530 37.840 -0.310 RESID 407 (N): H 8.481 8.481 8.447 0.034 RESID 408 (L): N 115.667 115.667 117.776 -2.109 RESID 408 (L): HA 3.861 3.861 4.123 -0.262 RESID 408 (L): C 177.708 177.708 178.928 -1.220 RESID 408 (L): CA 57.667 57.667 57.120 0.547 RESID 408 (L): CB 41.706 41.706 41.844 -0.138 RESID 408 (L): H 8.022 8.022 7.485 0.537 RESID 409 (S): N 109.209 109.209 113.665 -4.456 RESID 409 (S): HA 4.588 4.588 4.410 0.178 RESID 409 (S): C 173.870 173.870 174.446 -0.576 RESID 409 (S): CA 58.321 58.321 59.323 -1.002 RESID 409 (S): CB 63.855 63.855 63.733 0.122 RESID 409 (S): H 7.232 7.232 7.843 -0.611 RESID 410 (K): N 122.735 122.735 120.738 1.997 RESID 410 (K): HA 4.609 4.609 4.448 0.161 RESID 410 (K): C 175.946 175.946 176.239 -0.293 RESID 410 (K): CA 55.463 55.463 55.994 -0.531 RESID 410 (K): CB 34.422 34.422 33.905 0.517 RESID 410 (K): H 7.543 7.543 7.611 -0.068 RESID 411 (T): N 110.944 110.944 111.376 -0.432 RESID 411 (T): HA 5.003 5.003 4.750 0.253 RESID 411 (T): C 176.038 176.038 176.399 -0.361 RESID 411 (T): CA 60.221 60.221 60.567 -0.346 RESID 411 (T): CB 70.956 70.956 70.704 0.252 RESID 411 (T): H 8.980 8.980 9.213 -0.233 RESID 412 (L): N 118.076 118.076 120.982 -2.906 RESID 412 (L): HA 3.961 3.961 4.026 -0.065 RESID 412 (L): C 179.227 179.227 178.720 0.507 RESID 412 (L): CA 58.321 58.321 58.401 -0.080 RESID 412 (L): CB 39.914 39.914 41.550 -1.636 RESID 412 (L): H 8.434 8.434 8.881 -0.447 RESID 413 (K): N 116.373 116.373 119.593 -3.220 RESID 413 (K): HA 4.285 4.285 3.840 0.445 RESID 413 (K): C 181.338 181.338 179.348 1.990 RESID 413 (K): CA 58.868 58.868 59.258 -0.390 RESID 413 (K): CB 32.606 32.606 32.196 0.410 RESID 413 (K): H 8.171 8.171 7.558 0.613 RESID 414 (E): N 123.731 123.731 118.511 5.220 RESID 414 (E): HA 4.072 4.072 4.084 -0.012 RESID 414 (E): C 179.202 179.202 177.842 1.360 RESID 414 (E): CA 58.868 58.868 58.440 0.428 RESID 414 (E): CB 29.566 29.566 29.476 0.090 RESID 414 (E): H 8.326 8.326 7.734 0.592 RESID 415 (L): N 119.008 119.008 116.479 2.529 RESID 415 (L): HA 4.218 4.218 4.245 -0.027 RESID 415 (L): C 176.505 176.505 177.416 -0.911 RESID 415 (L): CA 55.822 55.822 54.961 0.861 RESID 415 (L): CB 43.012 43.012 42.223 0.789 RESID 415 (L): H 7.993 7.993 7.161 0.832 RESID 416 (G): N 105.578 105.578 105.847 -0.269 RESID 416 (G): C 174.505 174.505 174.435 0.070 RESID 416 (G): CA 45.191 45.191 45.132 0.059 RESID 416 (G): H 7.880 7.880 7.484 0.396 RESID 417 (L): N 119.201 119.201 121.445 -2.244 RESID 417 (L): HA 4.599 4.599 4.716 -0.117 RESID 417 (L): C 176.208 176.208 176.367 -0.159 RESID 417 (L): CA 54.815 54.815 54.678 0.137 RESID 417 (L): CB 41.867 41.867 42.829 -0.962 RESID 417 (L): H 7.466 7.466 7.412 0.054 RESID 418 (V): N 112.871 112.871 119.811 -6.940 RESID 418 (V): HA 4.782 4.782 4.571 0.211 RESID 418 (V): C 174.804 174.804 174.754 0.050 RESID 418 (V): CA 59.070 59.070 58.816 0.254 RESID 418 (V): CB 35.557 35.557 35.982 -0.425 RESID 418 (V): H 8.003 8.003 8.199 -0.196 RESID 419 (D): N 119.972 119.972 122.116 -2.144 RESID 419 (D): HA 3.593 3.593 4.793 -1.200 RESID 419 (D): C 177.545 177.545 176.864 0.681 RESID 419 (D): CA 56.419 56.419 54.742 1.677 RESID 419 (D): CB 42.035 42.035 40.847 1.188 RESID 419 (D): H 8.250 8.250 8.633 -0.383 RESID 420 (G): N 116.020 116.020 112.399 3.621 RESID 420 (G): C 173.763 173.763 174.197 -0.434 RESID 420 (G): CA 45.354 45.354 44.750 0.604 RESID 420 (G): H 8.704 8.704 8.420 0.284 RESID 421 (Q): N 121.514 121.514 121.317 0.197 RESID 421 (Q): HA 4.048 4.048 4.301 -0.253 RESID 421 (Q): C 175.023 175.023 175.098 -0.075 RESID 421 (Q): CA 56.709 56.709 55.890 0.819 RESID 421 (Q): CB 29.511 29.511 30.082 -0.572 RESID 421 (Q): H 7.867 7.867 7.405 0.462 RESID 422 (E): N 123.859 123.859 124.975 -1.116 RESID 422 (E): HA 5.186 5.186 4.914 0.272 RESID 422 (E): C 176.877 176.877 175.735 1.142 RESID 422 (E): CA 55.786 55.786 55.814 -0.028 RESID 422 (E): CB 31.509 31.509 30.610 0.899 RESID 422 (E): H 8.568 8.568 8.658 -0.090 RESID 423 (L): N 125.867 125.867 125.350 0.517 RESID 423 (L): HA 5.080 5.080 4.590 0.490 RESID 423 (L): C 174.470 174.470 175.700 -1.230 RESID 423 (L): CA 53.686 53.686 52.892 0.794 RESID 423 (L): CB 44.966 44.966 43.197 1.770 RESID 423 (L): H 9.313 9.313 9.163 0.150 RESID 424 (A): N 126.044 126.044 126.961 -0.917 RESID 424 (A): HA 5.206 5.206 4.662 0.544 RESID 424 (A): C 176.786 176.786 175.607 1.179 RESID 424 (A): CA 51.049 51.049 50.962 0.087 RESID 424 (A): CB 20.453 20.453 20.142 0.311 RESID 424 (A): H 8.918 8.918 8.405 0.513 RESID 425 (V): N 124.759 124.759 125.110 -0.351 RESID 425 (V): HA 5.344 5.344 4.889 0.455 RESID 425 (V): C 173.757 173.757 174.383 -0.626 RESID 425 (V): CA 60.886 60.886 60.558 0.328 RESID 425 (V): CB 34.908 34.908 33.890 1.018 RESID 425 (V): H 9.357 9.357 8.476 0.881 RESID 426 (A): N 129.353 129.353 129.816 -0.463 RESID 426 (A): HA 5.045 5.045 4.815 0.230 RESID 426 (A): C 175.938 175.938 175.052 0.886 RESID 426 (A): CA 50.133 50.133 50.549 -0.416 RESID 426 (A): CB 22.758 22.758 22.798 -0.040 RESID 426 (A): H 8.502 8.502 8.883 -0.381 RESID 427 (D): N 120.165 120.165 122.544 -2.379 RESID 427 (D): HA 5.100 5.100 4.921 0.179 RESID 427 (D): C 176.669 176.669 175.724 0.945 RESID 427 (D): CA 54.491 54.491 53.350 1.141 RESID 427 (D): CB 46.891 46.891 43.741 3.150 RESID 427 (D): H 8.906 8.906 8.064 0.842 RESID 428 (V): N 119.201 119.201 119.570 -0.369 RESID 428 (V): HA 4.153 4.153 3.999 0.154 RESID 428 (V): C 177.085 177.085 176.704 0.381 RESID 428 (V): CA 63.992 63.992 63.522 0.470 RESID 428 (V): CB 31.772 31.772 32.170 -0.398 RESID 428 (V): H 8.114 8.114 8.764 -0.650 RESID 429 (T): N 110.173 110.173 114.627 -4.454 RESID 429 (T): HA 4.235 4.235 4.311 -0.076 RESID 429 (T): C 174.905 174.905 174.129 0.776 RESID 429 (T): CA 63.533 63.533 63.822 -0.289 RESID 429 (T): CB 70.613 70.613 69.337 1.276 RESID 429 (T): H 7.899 7.899 8.245 -0.346 RESID 430 (T): N 116.438 116.438 112.848 3.590 RESID 430 (T): HA 5.132 5.132 4.723 0.409 RESID 430 (T): C 173.160 173.160 173.281 -0.121 RESID 430 (T): CA 57.863 57.863 58.091 -0.228 RESID 430 (T): CB 71.050 71.050 70.736 0.314 RESID 430 (T): H 7.810 7.810 7.337 0.473 RESID 431 (P): HA 4.582 4.582 4.438 0.144 RESID 431 (P): CA 64.086 64.086 63.627 0.459 RESID 431 (P): CB 31.995 31.995 32.350 -0.355 RESID 432 (Q): N 117.241 117.241 118.882 -1.641 RESID 432 (Q): HA 4.618 4.618 4.471 0.147 RESID 432 (Q): C 175.653 175.653 174.867 0.786 RESID 432 (Q): CA 54.491 54.491 54.727 -0.236 RESID 432 (Q): CB 30.799 30.799 30.402 0.397 RESID 432 (Q): H 7.786 7.786 7.642 0.144 RESID 433 (T): N 119.651 119.651 118.135 1.516 RESID 433 (T): HA 4.440 4.440 4.490 -0.050 RESID 433 (T): C 173.939 173.939 174.467 -0.528 RESID 433 (T): CA 63.792 63.792 61.963 1.829 RESID 433 (T): CB 70.357 70.357 69.673 0.684 RESID 433 (T): H 8.460 8.460 8.397 0.063 RESID 434 (V): N 128.068 128.068 129.181 -1.113 RESID 434 (V): HA 4.153 4.153 4.258 -0.105 RESID 434 (V): C 174.083 174.083 174.348 -0.265 RESID 434 (V): CA 61.827 61.827 61.001 0.826 RESID 434 (V): CB 33.937 33.937 34.471 -0.534 RESID 434 (V): H 9.275 9.275 8.944 0.331 RESID 435 (L): N 125.755 125.755 125.552 0.203 RESID 435 (L): HA 5.304 5.304 5.271 0.033 RESID 435 (L): C 176.455 176.455 176.201 0.254 RESID 435 (L): CA 53.396 53.396 53.412 -0.016 RESID 435 (L): CB 44.023 44.023 41.850 2.173 RESID 435 (L): H 8.169 8.169 8.589 -0.420 RESID 436 (F): N 120.743 120.743 123.220 -2.477 RESID 436 (F): HA 5.314 5.314 5.605 -0.291 RESID 436 (F): C 174.788 174.788 175.195 -0.407 RESID 436 (F): CA 56.327 56.327 56.126 0.201 RESID 436 (F): CB 43.330 43.330 43.128 0.202 RESID 436 (F): H 9.222 9.222 9.273 -0.051 RESID 437 (K): N 123.120 123.120 121.578 1.542 RESID 437 (K): HA 4.708 4.708 5.389 -0.681 RESID 437 (K): C 174.606 174.606 175.065 -0.459 RESID 437 (K): CA 55.139 55.139 54.965 0.174 RESID 437 (K): CB 34.269 34.269 35.304 -1.035 RESID 437 (K): H 8.908 8.908 9.319 -0.411 RESID 438 (L): N 128.422 128.422 126.702 1.720 RESID 438 (L): HA 4.480 4.480 4.878 -0.398 RESID 438 (L): C 175.327 175.327 174.588 0.739 RESID 438 (L): CA 55.139 55.139 53.589 1.550 RESID 438 (L): CB 43.976 43.976 43.850 0.126 RESID 438 (L): H 8.755 8.755 8.210 0.545 RESID 439 (H): N 123.859 123.859 126.601 -2.742 RESID 439 (H): HA 5.180 5.180 4.813 0.367 RESID 439 (H): C 174.297 174.297 173.655 0.642 RESID 439 (H): CA 53.396 53.396 54.253 -0.857 RESID 439 (H): CB 30.786 30.786 32.624 -1.838 RESID 439 (H): H 8.891 8.891 9.296 -0.405 RESID 440 (F): N 123.544 123.544 122.197 1.347 RESID 440 (F): HA 6.231 6.231 5.704 0.527 RESID 440 (F): C 178.229 178.229 177.296 0.933 RESID 440 (F): CA 53.690 53.690 56.373 -2.683 RESID 440 (F): CB 39.477 39.477 40.750 -1.273 RESID 440 (F): H 8.896 8.896 8.851 0.045 RESID 441 (T): N 114.382 114.382 117.537 -3.155 RESID 441 (T): HA 4.617 4.617 4.534 0.083 RESID 441 (T): C 173.867 173.867 174.838 -0.971 RESID 441 (T): CA 61.327 61.327 61.974 -0.647 RESID 441 (T): CB 69.561 69.561 69.600 -0.039 RESID 441 (T): H 7.973 7.973 8.351 -0.378 N HA C CA CB H RESID 348 (Q): 1.949 0.030 -0.383 -0.309 0.625 0.164 RESID 349 (L): 6.049 -0.332 0.489 0.996 -0.056 0.737 RESID 350 (P): ----- -0.177 0.227 0.336 0.034 ----- RESID 351 (Q): -0.514 0.013 0.658 0.802 -0.620 0.059 RESID 352 (N): 1.257 -0.117 0.532 1.160 -0.353 0.216 RESID 353 (I): -0.648 -0.224 -0.527 0.710 -0.545 -0.511 RESID 354 (Q): 0.726 -0.023 0.104 0.594 -0.718 -0.271 RESID 355 (F): -1.952 -0.122 0.127 0.747 2.308 -0.871 RESID 356 (S): -1.464 -0.079 0.839 -0.857 0.688 0.041 RESID 357 (P): ----- -0.492 -1.438 -0.132 -0.329 ----- RESID 358 (S): -3.819 -0.067 -0.639 -0.727 0.943 -0.359 RESID 359 (A): -0.253 -0.107 1.025 0.405 -0.677 -0.059 RESID 360 (K): -0.784 0.050 2.040 -0.248 -0.192 0.272 RESID 361 (L): -0.037 -0.111 0.528 -0.079 -1.567 0.176 RESID 362 (Q): -1.026 -0.270 -1.823 -0.975 0.753 1.186 RESID 363 (E): -2.634 0.096 0.818 0.574 0.975 -0.592 RESID 364 (V): 0.594 0.196 -0.884 -0.562 -0.190 -0.365 RESID 365 (L): 1.588 0.025 0.674 0.261 0.398 0.085 RESID 366 (D): -0.330 0.024 0.608 0.018 -1.086 0.764 RESID 367 (Y): 2.339 0.044 0.311 1.378 -0.264 -0.299 RESID 368 (L): -0.685 -0.174 0.156 0.324 -0.413 0.238 RESID 369 (T): -3.071 0.157 2.618 0.156 0.390 0.457 RESID 370 (N): -0.008 -0.078 1.344 1.551 -1.610 -0.222 RESID 371 (S): -1.281 -0.017 1.429 -1.937 0.182 -0.810 RESID 372 (A): 6.835 -0.327 -1.379 0.200 -0.199 0.863 RESID 373 (S): -3.607 0.103 -0.595 -0.643 0.256 -0.238 RESID 374 (L): 2.082 -0.008 -0.646 1.599 2.748 -0.155 RESID 375 (Q): -2.043 -0.057 -1.904 -1.875 -0.914 0.418 RESID 376 (M): 7.348 -0.392 -0.428 1.528 0.043 0.360 RESID 377 (K): 1.595 0.094 1.230 1.304 2.793 1.452 RESID 378 (S): -1.056 0.178 -1.454 -0.963 -0.693 2.627 RESID 379 (P): ----- 0.454 0.553 1.606 1.136 ----- RESID 380 (A): -0.965 1.245 1.810 0.348 0.276 0.190 RESID 381 (I): -4.935 0.076 0.032 0.948 1.656 0.450 RESID 382 (T): -0.085 0.440 -0.333 -0.125 0.355 0.870 RESID 383 (A): -5.337 -0.013 0.298 0.148 0.189 0.416 RESID 384 (T): -1.109 -0.292 0.365 -0.130 -0.328 0.417 RESID 385 (L): 1.043 0.012 0.196 0.412 -0.408 -0.464 RESID 386 (E): -2.229 0.022 0.600 0.642 -1.382 0.236 RESID 387 (G): 0.270 ----- -0.013 0.478 ----- 0.271 RESID 388 (K): -1.361 0.247 0.114 -0.735 0.967 0.049 RESID 389 (N): 0.759 -0.077 -0.334 0.603 -0.124 0.093 RESID 390 (R): -1.889 0.038 -0.499 -0.133 -0.070 0.194 RESID 391 (T): 1.508 0.038 0.146 -0.520 -0.289 0.240 RESID 392 (L): 2.181 -0.234 0.389 0.002 -0.656 0.664 RESID 393 (Y): -3.844 0.079 -2.058 1.327 -0.130 -0.010 RESID 402 (E): 3.476 ----- ----- ----- ----- -0.001 RESID 403 (R): -9.261 -0.234 ----- 3.541 -0.790 0.337 RESID 404 (T): -10.847 0.642 ----- ----- ----- -0.267 RESID 405 (R): 7.155 ----- ----- ----- ----- 0.648 RESID 406 (P): ----- 0.222 0.682 0.903 -0.470 ----- RESID 407 (N): -2.026 -0.041 0.593 -1.364 -0.310 0.034 RESID 408 (L): -2.109 -0.262 -1.220 0.547 -0.138 0.537 RESID 409 (S): -4.456 0.178 -0.576 -1.002 0.122 -0.611 RESID 410 (K): 1.997 0.161 -0.293 -0.531 0.517 -0.068 RESID 411 (T): -0.432 0.253 -0.361 -0.346 0.252 -0.233 RESID 412 (L): -2.906 -0.065 0.507 -0.080 -1.636 -0.447 RESID 413 (K): -3.220 0.445 1.990 -0.390 0.410 0.613 RESID 414 (E): 5.220 -0.012 1.360 0.428 0.090 0.592 RESID 415 (L): 2.529 -0.027 -0.911 0.861 0.789 0.832 RESID 416 (G): -0.269 ----- 0.070 0.059 ----- 0.396 RESID 417 (L): -2.244 -0.117 -0.159 0.137 -0.962 0.054 RESID 418 (V): -6.940 0.211 0.050 0.254 -0.425 -0.196 RESID 419 (D): -2.144 -1.200 0.681 1.677 1.188 -0.383 RESID 420 (G): 3.621 ----- -0.434 0.604 ----- 0.284 RESID 421 (Q): 0.197 -0.253 -0.075 0.819 -0.572 0.462 RESID 422 (E): -1.116 0.272 1.142 -0.028 0.899 -0.090 RESID 423 (L): 0.517 0.490 -1.230 0.794 1.770 0.150 RESID 424 (A): -0.917 0.544 1.179 0.087 0.311 0.513 RESID 425 (V): -0.351 0.455 -0.626 0.328 1.018 0.881 RESID 426 (A): -0.463 0.230 0.886 -0.416 -0.040 -0.381 RESID 427 (D): -2.379 0.179 0.945 1.141 3.150 0.842 RESID 428 (V): -0.369 0.154 0.381 0.470 -0.398 -0.650 RESID 429 (T): -4.454 -0.076 0.776 -0.289 1.276 -0.346 RESID 430 (T): 3.590 0.409 -0.121 -0.228 0.314 0.473 RESID 431 (P): ----- 0.144 ----- 0.459 -0.355 ----- RESID 432 (Q): -1.641 0.147 0.786 -0.236 0.397 0.144 RESID 433 (T): 1.516 -0.050 -0.528 1.829 0.684 0.063 RESID 434 (V): -1.113 -0.105 -0.265 0.826 -0.534 0.331 RESID 435 (L): 0.203 0.033 0.254 -0.016 2.173 -0.420 RESID 436 (F): -2.477 -0.291 -0.407 0.201 0.202 -0.051 RESID 437 (K): 1.542 -0.681 -0.459 0.174 -1.035 -0.411 RESID 438 (L): 1.720 -0.398 0.739 1.550 0.126 0.545 RESID 439 (H): -2.742 0.367 0.642 -0.857 -1.838 -0.405 RESID 440 (F): 1.347 0.527 0.933 -2.683 -1.273 0.045 RESID 441 (T): -3.155 0.083 -0.971 -0.647 -0.039 -0.378 DATA CS_STAT_INFO N RMS: 3.159 ppm Count: 81 Average Difference: 0.522 +/- 3.135 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 88 Average Difference: -0.050 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 82 Average Difference: -0.139 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 0.951 ppm Count: 84 Average Difference: -0.238 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 1.023 ppm Count: 81 Average Difference: -0.077 +/- 1.026 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 81 Average Difference: -0.153 +/- 0.540 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.682 -0.112 RESID 347 (S): C 174.335 174.335 174.761 -0.426 RESID 347 (S): CA 58.350 58.350 57.671 0.679 RESID 347 (S): CB 63.999 63.999 64.737 -0.738 RESID 348 (Q): N 122.478 122.478 120.706 1.772 RESID 348 (Q): HA 4.430 4.430 4.484 -0.054 RESID 348 (Q): C 175.651 175.651 176.037 -0.386 RESID 348 (Q): CA 55.743 55.743 55.350 0.393 RESID 348 (Q): CB 29.750 29.750 29.420 0.330 RESID 348 (Q): H 8.532 8.532 8.659 -0.127 RESID 349 (L): N 125.369 125.369 118.946 6.423 RESID 349 (L): HA 4.634 4.634 4.623 0.011 RESID 349 (L): C 175.324 175.324 174.419 0.905 RESID 349 (L): CA 53.197 53.197 51.766 1.431 RESID 349 (L): CB 41.867 41.867 40.888 0.979 RESID 349 (L): H 8.403 8.403 7.477 0.926 RESID 350 (P): HA 4.360 4.360 4.625 -0.265 RESID 350 (P): C 176.639 176.639 175.734 0.905 RESID 350 (P): CA 62.748 62.748 62.405 0.343 RESID 350 (P): CB 32.319 32.319 32.679 -0.360 RESID 351 (Q): N 121.707 121.707 123.564 -1.857 RESID 351 (Q): HA 4.428 4.428 4.522 -0.094 RESID 351 (Q): C 175.898 175.898 174.450 1.448 RESID 351 (Q): CA 55.678 55.678 54.524 1.154 RESID 351 (Q): CB 30.054 30.054 31.929 -1.875 RESID 351 (Q): H 8.255 8.255 8.190 0.065 RESID 352 (N): N 123.275 123.275 122.875 0.400 RESID 352 (N): HA 5.470 5.470 5.590 -0.120 RESID 352 (N): C 175.324 175.324 175.320 0.004 RESID 352 (N): CA 54.009 54.009 52.487 1.522 RESID 352 (N): CB 40.414 40.414 40.485 -0.071 RESID 352 (N): H 8.860 8.860 8.624 0.236 RESID 353 (I): N 119.104 119.104 115.104 4.000 RESID 353 (I): HA 4.625 4.625 4.687 -0.062 RESID 353 (I): C 173.669 173.669 173.759 -0.090 RESID 353 (I): CA 60.201 60.201 59.384 0.817 RESID 353 (I): CB 41.404 41.404 41.982 -0.578 RESID 353 (I): H 8.808 8.808 9.147 -0.339 RESID 354 (Q): N 122.671 122.671 124.234 -1.563 RESID 354 (Q): HA 5.586 5.586 5.344 0.242 RESID 354 (Q): C 174.274 174.274 174.271 0.003 RESID 354 (Q): CA 54.491 54.491 54.119 0.372 RESID 354 (Q): CB 31.120 31.120 31.178 -0.058 RESID 354 (Q): H 8.021 8.021 8.340 -0.319 RESID 355 (F): N 120.679 120.679 125.473 -4.794 RESID 355 (F): HA 4.635 4.635 4.749 -0.114 RESID 355 (F): C 174.715 174.715 174.271 0.444 RESID 355 (F): CA 57.226 57.226 56.604 0.622 RESID 355 (F): CB 45.969 45.969 43.639 2.330 RESID 355 (F): H 8.403 8.403 9.080 -0.677 RESID 356 (S): N 116.116 116.116 116.086 0.030 RESID 356 (S): HA 5.020 5.020 5.350 -0.330 RESID 356 (S): C 174.917 174.917 174.366 0.551 RESID 356 (S): CA 56.110 56.110 54.744 1.366 RESID 356 (S): CB 63.879 63.879 64.236 -0.357 RESID 356 (S): H 8.757 8.757 8.687 0.070 RESID 357 (P): HA 3.776 3.776 4.351 -0.575 RESID 357 (P): C 176.155 176.155 177.282 -1.127 RESID 357 (P): CA 64.886 64.886 64.880 0.006 RESID 357 (P): CB 31.222 31.222 31.675 -0.453 RESID 358 (S): N 107.859 107.859 113.349 -5.490 RESID 358 (S): HA 4.388 4.388 4.439 -0.051 RESID 358 (S): C 173.972 173.972 173.856 0.116 RESID 358 (S): CA 57.728 57.728 58.699 -0.971 RESID 358 (S): CB 63.879 63.879 63.200 0.679 RESID 358 (S): H 7.636 7.636 7.649 -0.013 RESID 359 (A): N 126.012 126.012 124.421 1.591 RESID 359 (A): HA 4.320 4.320 4.466 -0.146 RESID 359 (A): C 177.288 177.288 176.077 1.211 RESID 359 (A): CA 52.849 52.849 51.757 1.092 RESID 359 (A): CB 19.372 19.372 20.084 -0.712 RESID 359 (A): H 7.937 7.937 8.203 -0.266 RESID 360 (K): N 119.699 119.699 122.282 -2.583 RESID 360 (K): HA 4.751 4.751 4.618 0.133 RESID 360 (K): C 179.638 179.638 177.558 2.080 RESID 360 (K): CA 54.815 54.815 54.755 0.060 RESID 360 (K): CB 33.127 33.127 32.995 0.132 RESID 360 (K): H 8.523 8.523 9.253 -0.730 RESID 361 (L): N 123.297 123.297 123.673 -0.376 RESID 361 (L): HA 3.828 3.828 3.992 -0.164 RESID 361 (L): C 178.714 178.714 178.024 0.690 RESID 361 (L): CA 58.321 58.321 57.977 0.343 RESID 361 (L): CB 40.240 40.240 41.874 -1.634 RESID 361 (L): H 8.383 8.383 8.181 0.202 RESID 362 (Q): N 117.900 117.900 118.832 -0.932 RESID 362 (Q): HA 3.621 3.621 3.879 -0.258 RESID 362 (Q): C 176.370 176.370 177.946 -1.576 RESID 362 (Q): CA 58.547 58.547 59.542 -0.995 RESID 362 (Q): CB 29.442 29.442 28.695 0.747 RESID 362 (Q): H 8.766 8.766 7.643 1.123 RESID 363 (E): N 116.341 116.341 118.291 -1.950 RESID 363 (E): HA 4.201 4.201 4.346 -0.145 RESID 363 (E): C 180.135 180.135 178.674 1.461 RESID 363 (E): CA 59.669 59.669 58.862 0.807 RESID 363 (E): CB 29.870 29.870 28.614 1.256 RESID 363 (E): H 7.783 7.783 8.679 -0.896 RESID 364 (V): N 120.647 120.647 119.937 0.710 RESID 364 (V): HA 3.421 3.421 3.594 -0.173 RESID 364 (V): C 177.380 177.380 177.924 -0.544 RESID 364 (V): CA 65.433 65.433 65.535 -0.102 RESID 364 (V): CB 30.964 30.964 31.164 -0.200 RESID 364 (V): H 7.224 7.224 7.189 0.035 RESID 365 (L): N 120.743 120.743 119.629 1.114 RESID 365 (L): HA 3.916 3.916 3.937 -0.021 RESID 365 (L): C 178.974 178.974 179.017 -0.043 RESID 365 (L): CA 58.612 58.612 57.513 1.099 RESID 365 (L): CB 41.425 41.425 40.537 0.888 RESID 365 (L): H 7.517 7.517 7.357 0.160 RESID 366 (D): N 119.329 119.329 118.809 0.520 RESID 366 (D): HA 4.306 4.306 4.545 -0.239 RESID 366 (D): C 177.992 177.992 179.452 -1.460 RESID 366 (D): CA 57.405 57.405 57.344 0.061 RESID 366 (D): CB 40.265 40.265 40.767 -0.502 RESID 366 (D): H 8.805 8.805 7.845 0.960 RESID 367 (Y): N 121.643 121.643 119.856 1.787 RESID 367 (Y): HA 4.305 4.305 4.265 0.040 RESID 367 (Y): C 177.701 177.701 176.733 0.968 RESID 367 (Y): CA 61.777 61.777 60.569 1.208 RESID 367 (Y): CB 38.801 38.801 38.878 -0.077 RESID 367 (Y): H 7.718 7.718 7.843 -0.125 RESID 368 (L): N 118.414 118.414 118.497 -0.083 RESID 368 (L): HA 3.910 3.910 3.985 -0.075 RESID 368 (L): C 178.019 178.019 178.148 -0.129 RESID 368 (L): CA 57.773 57.773 57.142 0.631 RESID 368 (L): CB 42.032 42.032 42.032 -0.000 RESID 368 (L): H 8.060 8.060 7.510 0.550 RESID 369 (T): N 106.606 106.606 110.324 -3.718 RESID 369 (T): HA 4.507 4.507 4.341 0.166 RESID 369 (T): C 176.576 176.576 174.043 2.533 RESID 369 (T): CA 63.245 63.245 62.825 0.420 RESID 369 (T): CB 70.517 70.517 69.999 0.518 RESID 369 (T): H 8.017 8.017 7.618 0.399 RESID 370 (N): N 118.847 118.847 119.810 -0.963 RESID 370 (N): HA 4.846 4.846 4.912 -0.066 RESID 370 (N): C 176.455 176.455 175.087 1.368 RESID 370 (N): CA 53.944 53.944 52.421 1.523 RESID 370 (N): CB 39.718 39.718 41.592 -1.874 RESID 370 (N): H 8.149 8.149 8.391 -0.242 RESID 371 (S): N 116.888 116.888 118.975 -2.087 RESID 371 (S): HA 4.375 4.375 4.438 -0.063 RESID 371 (S): C 176.257 176.257 175.137 1.120 RESID 371 (S): CA 59.603 59.603 60.854 -1.251 RESID 371 (S): CB 63.792 63.792 63.309 0.483 RESID 371 (S): H 7.889 7.889 8.777 -0.888 RESID 372 (A): N 128.743 128.743 121.547 7.196 RESID 372 (A): HA 4.228 4.228 4.411 -0.183 RESID 372 (A): C 178.538 178.538 179.445 -0.907 RESID 372 (A): CA 54.491 54.491 54.256 0.235 RESID 372 (A): CB 18.772 18.772 18.701 0.071 RESID 372 (A): H 8.836 8.836 7.984 0.852 RESID 373 (S): N 110.751 110.751 114.389 -3.638 RESID 373 (S): HA 4.426 4.426 4.391 0.035 RESID 373 (S): C 174.548 174.548 175.326 -0.778 RESID 373 (S): CA 59.415 59.415 60.113 -0.698 RESID 373 (S): CB 63.394 63.394 62.935 0.459 RESID 373 (S): H 8.069 8.069 8.379 -0.310 RESID 374 (L): N 122.012 122.012 118.880 3.132 RESID 374 (L): HA 4.465 4.465 4.387 0.078 RESID 374 (L): C 175.716 175.716 176.611 -0.895 RESID 374 (L): CA 56.132 56.132 54.589 1.543 RESID 374 (L): CB 44.295 44.295 41.907 2.388 RESID 374 (L): H 7.547 7.547 7.794 -0.247 RESID 375 (Q): N 116.052 116.052 118.250 -2.198 RESID 375 (Q): HA 4.003 4.003 4.057 -0.054 RESID 375 (Q): C 175.498 175.498 177.862 -2.364 RESID 375 (Q): CA 56.434 56.434 58.106 -1.672 RESID 375 (Q): CB 27.948 27.948 28.281 -0.333 RESID 375 (Q): H 8.060 8.060 7.409 0.651 RESID 376 (M): N 117.691 117.691 116.804 0.887 RESID 376 (M): HA 4.283 4.283 4.546 -0.263 RESID 376 (M): C 175.843 175.843 177.385 -1.542 RESID 376 (M): CA 57.728 57.728 56.110 1.618 RESID 376 (M): CB 33.451 33.451 32.275 1.176 RESID 376 (M): H 8.211 8.211 8.207 0.004 RESID 377 (K): N 122.028 122.028 118.105 3.923 RESID 377 (K): HA 4.414 4.414 4.274 0.140 RESID 377 (K): C 177.837 177.837 175.938 1.899 RESID 377 (K): CA 58.052 58.052 56.176 1.876 RESID 377 (K): CB 34.994 34.994 32.150 2.845 RESID 377 (K): H 9.461 9.461 8.141 1.320 RESID 378 (S): N 115.056 115.056 116.150 -1.094 RESID 378 (S): HA 4.650 4.650 4.374 0.276 RESID 378 (S): C 172.026 172.026 173.347 -1.321 RESID 378 (S): CA 55.038 55.038 56.328 -1.290 RESID 378 (S): CB 62.908 62.908 63.561 -0.653 RESID 378 (S): H 10.101 10.101 7.482 2.619 RESID 379 (P): HA 5.043 5.043 4.482 0.561 RESID 379 (P): C 175.422 175.422 174.936 0.486 RESID 379 (P): CA 63.792 63.792 62.401 1.391 RESID 379 (P): CB 33.703 33.703 32.576 1.127 RESID 380 (A): N 121.498 121.498 122.518 -1.020 RESID 380 (A): HA 5.137 5.137 4.219 0.918 RESID 380 (A): C 177.313 177.313 175.827 1.486 RESID 380 (A): CA 50.661 50.661 50.247 0.414 RESID 380 (A): CB 22.118 22.118 21.806 0.312 RESID 380 (A): H 8.894 8.894 8.804 0.090 RESID 381 (I): N 120.470 120.470 119.848 0.622 RESID 381 (I): HA 4.967 4.967 5.320 -0.353 RESID 381 (I): C 175.314 175.314 175.077 0.237 RESID 381 (I): CA 61.056 61.056 59.483 1.573 RESID 381 (I): CB 41.364 41.364 39.761 1.603 RESID 381 (I): H 9.038 9.038 8.642 0.396 RESID 382 (T): N 123.297 123.297 122.252 1.045 RESID 382 (T): HA 5.252 5.252 5.013 0.239 RESID 382 (T): C 172.289 172.289 172.675 -0.386 RESID 382 (T): CA 60.977 60.977 61.236 -0.259 RESID 382 (T): CB 71.919 71.919 71.780 0.139 RESID 382 (T): H 9.363 9.363 9.119 0.244 RESID 383 (A): N 123.340 123.340 127.667 -4.327 RESID 383 (A): HA 4.935 4.935 5.042 -0.107 RESID 383 (A): C 175.743 175.743 175.232 0.511 RESID 383 (A): CA 51.147 51.147 50.202 0.945 RESID 383 (A): CB 22.758 22.758 22.942 -0.184 RESID 383 (A): H 8.896 8.896 9.192 -0.296 RESID 384 (T): N 118.815 118.815 116.830 1.985 RESID 384 (T): HA 4.892 4.892 5.226 -0.334 RESID 384 (T): C 174.098 174.098 174.630 -0.532 RESID 384 (T): CA 62.310 62.310 60.754 1.556 RESID 384 (T): CB 69.263 69.263 69.725 -0.462 RESID 384 (T): H 8.968 8.968 8.609 0.359 RESID 385 (L): N 128.711 128.711 127.056 1.655 RESID 385 (L): HA 4.791 4.791 4.867 -0.076 RESID 385 (L): C 176.479 176.479 176.514 -0.035 RESID 385 (L): CA 53.944 53.944 54.149 -0.205 RESID 385 (L): CB 44.966 44.966 43.615 1.351 RESID 385 (L): H 8.667 8.667 9.114 -0.447 RESID 386 (E): N 124.470 124.470 123.573 0.897 RESID 386 (E): HA 3.936 3.936 3.912 0.024 RESID 386 (E): C 176.878 176.878 176.908 -0.030 RESID 386 (E): CA 57.226 57.226 57.241 -0.015 RESID 386 (E): CB 27.735 27.735 27.653 0.082 RESID 386 (E): H 9.547 9.547 9.534 0.013 RESID 387 (G): N 104.068 104.068 102.628 1.440 RESID 387 (G): C 173.993 173.993 174.104 -0.111 RESID 387 (G): CA 45.596 45.596 45.435 0.161 RESID 387 (G): H 8.578 8.578 8.588 -0.010 RESID 388 (K): N 120.422 120.422 122.017 -1.595 RESID 388 (K): HA 4.701 4.701 4.644 0.057 RESID 388 (K): C 175.054 175.054 174.846 0.208 RESID 388 (K): CA 54.491 54.491 54.254 0.237 RESID 388 (K): CB 34.968 34.968 34.322 0.646 RESID 388 (K): H 7.826 7.826 7.816 0.010 RESID 389 (N): N 122.606 122.606 121.173 1.433 RESID 389 (N): HA 4.895 4.895 5.196 -0.301 RESID 389 (N): C 174.905 174.905 175.070 -0.165 RESID 389 (N): CA 53.944 53.944 52.904 1.040 RESID 389 (N): CB 39.229 39.229 39.451 -0.222 RESID 389 (N): H 8.827 8.827 8.772 0.055 RESID 390 (R): N 125.867 125.867 125.305 0.562 RESID 390 (R): HA 4.756 4.756 4.615 0.141 RESID 390 (R): C 175.224 175.224 175.130 0.094 RESID 390 (R): CA 54.491 54.491 54.057 0.434 RESID 390 (R): CB 32.973 32.973 32.086 0.887 RESID 390 (R): H 9.220 9.220 9.105 0.115 RESID 391 (T): N 122.574 122.574 121.204 1.370 RESID 391 (T): HA 4.289 4.289 4.374 -0.085 RESID 391 (T): C 174.010 174.010 174.897 -0.887 RESID 391 (T): CA 63.509 63.509 62.742 0.767 RESID 391 (T): CB 68.716 68.716 69.126 -0.410 RESID 391 (T): H 8.940 8.940 8.776 0.164 RESID 392 (L): N 128.647 128.647 128.999 -0.352 RESID 392 (L): HA 4.339 4.339 4.355 -0.016 RESID 392 (L): C 176.670 176.670 176.262 0.408 RESID 392 (L): CA 56.132 56.132 55.579 0.553 RESID 392 (L): CB 42.678 42.678 42.805 -0.127 RESID 392 (L): H 9.096 9.096 8.753 0.343 RESID 393 (Y): N 113.514 113.514 119.274 -5.760 RESID 393 (Y): HA 4.618 4.618 4.468 0.150 RESID 393 (Y): C 173.455 173.455 175.474 -2.019 RESID 393 (Y): CA 59.415 59.415 57.459 1.956 RESID 393 (Y): CB 41.384 41.384 40.720 0.664 RESID 393 (Y): H 7.562 7.562 7.656 -0.094 RESID 402 (E): N 128.181 128.181 120.052 8.129 RESID 402 (E): H 8.645 8.645 8.411 0.234 RESID 403 (R): N 117.080 117.080 121.071 -3.991 RESID 403 (R): HA 4.302 4.302 4.567 -0.265 RESID 403 (R): CA 58.321 58.321 56.966 1.355 RESID 403 (R): CB 31.165 31.165 32.677 -1.512 RESID 403 (R): H 8.278 8.278 9.303 -1.025 RESID 404 (T): N 108.390 108.390 108.718 -0.328 RESID 404 (T): HA 4.932 4.932 4.594 0.338 RESID 404 (T): H 8.301 8.301 8.506 -0.205 RESID 405 (R): N 126.639 126.639 122.094 4.545 RESID 405 (R): H 8.549 8.549 8.442 0.107 RESID 406 (P): HA 4.431 4.431 4.172 0.259 RESID 406 (P): C 178.434 178.434 177.409 1.025 RESID 406 (P): CA 65.980 65.980 65.386 0.594 RESID 406 (P): CB 31.348 31.348 31.713 -0.365 RESID 407 (N): N 114.574 114.574 116.014 -1.440 RESID 407 (N): HA 4.390 4.390 4.476 -0.086 RESID 407 (N): C 177.863 177.863 176.972 0.891 RESID 407 (N): CA 55.308 55.308 55.203 0.104 RESID 407 (N): CB 37.530 37.530 37.226 0.304 RESID 407 (N): H 8.481 8.481 8.528 -0.047 RESID 408 (L): N 115.667 115.667 118.152 -2.485 RESID 408 (L): HA 3.861 3.861 4.054 -0.193 RESID 408 (L): C 177.708 177.708 178.928 -1.220 RESID 408 (L): CA 57.667 57.667 57.316 0.351 RESID 408 (L): CB 41.706 41.706 41.809 -0.103 RESID 408 (L): H 8.022 8.022 7.826 0.196 RESID 409 (S): N 109.209 109.209 112.403 -3.194 RESID 409 (S): HA 4.588 4.588 4.350 0.238 RESID 409 (S): C 173.870 173.870 174.807 -0.937 RESID 409 (S): CA 58.321 58.321 60.367 -2.046 RESID 409 (S): CB 63.855 63.855 63.592 0.263 RESID 409 (S): H 7.232 7.232 8.049 -0.817 RESID 410 (K): N 122.735 122.735 120.485 2.250 RESID 410 (K): HA 4.609 4.609 4.435 0.174 RESID 410 (K): C 175.946 175.946 176.407 -0.461 RESID 410 (K): CA 55.463 55.463 54.644 0.819 RESID 410 (K): CB 34.422 34.422 33.246 1.176 RESID 410 (K): H 7.543 7.543 7.359 0.184 RESID 411 (T): N 110.944 110.944 110.923 0.021 RESID 411 (T): HA 5.003 5.003 4.905 0.098 RESID 411 (T): C 176.038 176.038 176.544 -0.506 RESID 411 (T): CA 60.221 60.221 60.545 -0.324 RESID 411 (T): CB 70.956 70.956 70.944 0.012 RESID 411 (T): H 8.980 8.980 8.784 0.196 RESID 412 (L): N 118.076 118.076 121.117 -3.041 RESID 412 (L): HA 3.961 3.961 4.000 -0.039 RESID 412 (L): C 179.227 179.227 178.688 0.539 RESID 412 (L): CA 58.321 58.321 58.662 -0.341 RESID 412 (L): CB 39.914 39.914 41.489 -1.575 RESID 412 (L): H 8.434 8.434 8.776 -0.342 RESID 413 (K): N 116.373 116.373 119.807 -3.434 RESID 413 (K): HA 4.285 4.285 3.816 0.469 RESID 413 (K): C 181.338 181.338 179.470 1.868 RESID 413 (K): CA 58.868 58.868 59.201 -0.333 RESID 413 (K): CB 32.606 32.606 32.208 0.398 RESID 413 (K): H 8.171 8.171 7.588 0.583 RESID 414 (E): N 123.731 123.731 119.875 3.856 RESID 414 (E): HA 4.072 4.072 4.068 0.004 RESID 414 (E): C 179.202 179.202 178.374 0.828 RESID 414 (E): CA 58.868 58.868 58.694 0.174 RESID 414 (E): CB 29.566 29.566 29.524 0.042 RESID 414 (E): H 8.326 8.326 7.607 0.719 RESID 415 (L): N 119.008 119.008 117.919 1.089 RESID 415 (L): HA 4.218 4.218 4.297 -0.079 RESID 415 (L): C 176.505 176.505 177.867 -1.362 RESID 415 (L): CA 55.822 55.822 55.544 0.278 RESID 415 (L): CB 43.012 43.012 42.411 0.601 RESID 415 (L): H 7.993 7.993 7.638 0.355 RESID 416 (G): N 105.578 105.578 106.458 -0.880 RESID 416 (G): C 174.505 174.505 173.940 0.565 RESID 416 (G): CA 45.191 45.191 44.970 0.221 RESID 416 (G): H 7.880 7.880 7.561 0.319 RESID 417 (L): N 119.201 119.201 122.256 -3.055 RESID 417 (L): HA 4.599 4.599 4.788 -0.189 RESID 417 (L): C 176.208 176.208 175.079 1.129 RESID 417 (L): CA 54.815 54.815 54.266 0.549 RESID 417 (L): CB 41.867 41.867 43.591 -1.724 RESID 417 (L): H 7.466 7.466 7.510 -0.044 RESID 418 (V): N 112.871 112.871 118.420 -5.549 RESID 418 (V): HA 4.782 4.782 4.523 0.259 RESID 418 (V): C 174.804 174.804 174.799 0.005 RESID 418 (V): CA 59.070 59.070 58.904 0.166 RESID 418 (V): CB 35.557 35.557 34.590 0.967 RESID 418 (V): H 8.003 8.003 8.143 -0.140 RESID 419 (D): N 119.972 119.972 119.511 0.461 RESID 419 (D): HA 3.593 3.593 4.893 -1.300 RESID 419 (D): C 177.545 177.545 177.229 0.316 RESID 419 (D): CA 56.419 56.419 55.136 1.283 RESID 419 (D): CB 42.035 42.035 40.920 1.115 RESID 419 (D): H 8.250 8.250 8.523 -0.273 RESID 420 (G): N 116.020 116.020 112.237 3.783 RESID 420 (G): C 173.763 173.763 174.308 -0.545 RESID 420 (G): CA 45.354 45.354 44.865 0.488 RESID 420 (G): H 8.704 8.704 8.382 0.322 RESID 421 (Q): N 121.514 121.514 120.412 1.102 RESID 421 (Q): HA 4.048 4.048 4.418 -0.370 RESID 421 (Q): C 175.023 175.023 175.467 -0.444 RESID 421 (Q): CA 56.709 56.709 55.150 1.559 RESID 421 (Q): CB 29.511 29.511 29.750 -0.239 RESID 421 (Q): H 7.867 7.867 7.566 0.301 RESID 422 (E): N 123.859 123.859 121.745 2.114 RESID 422 (E): HA 5.186 5.186 4.794 0.392 RESID 422 (E): C 176.877 176.877 175.870 1.007 RESID 422 (E): CA 55.786 55.786 55.312 0.474 RESID 422 (E): CB 31.509 31.509 30.081 1.429 RESID 422 (E): H 8.568 8.568 8.551 0.017 RESID 423 (L): N 125.867 125.867 126.924 -1.057 RESID 423 (L): HA 5.080 5.080 4.538 0.542 RESID 423 (L): C 174.470 174.470 174.592 -0.122 RESID 423 (L): CA 53.686 53.686 53.644 0.042 RESID 423 (L): CB 44.966 44.966 44.485 0.481 RESID 423 (L): H 9.313 9.313 9.180 0.133 RESID 424 (A): N 126.044 126.044 130.392 -4.348 RESID 424 (A): HA 5.206 5.206 5.201 0.005 RESID 424 (A): C 176.786 176.786 175.204 1.582 RESID 424 (A): CA 51.049 51.049 50.128 0.921 RESID 424 (A): CB 20.453 20.453 20.987 -0.534 RESID 424 (A): H 8.918 8.918 9.179 -0.261 RESID 425 (V): N 124.759 124.759 124.936 -0.177 RESID 425 (V): HA 5.344 5.344 5.109 0.235 RESID 425 (V): C 173.757 173.757 173.675 0.082 RESID 425 (V): CA 60.886 60.886 60.009 0.877 RESID 425 (V): CB 34.908 34.908 36.155 -1.247 RESID 425 (V): H 9.357 9.357 8.916 0.441 RESID 426 (A): N 129.353 129.353 130.489 -1.136 RESID 426 (A): HA 5.045 5.045 4.863 0.182 RESID 426 (A): C 175.938 175.938 175.043 0.895 RESID 426 (A): CA 50.133 50.133 49.879 0.254 RESID 426 (A): CB 22.758 22.758 22.583 0.175 RESID 426 (A): H 8.502 8.502 9.187 -0.685 RESID 427 (D): N 120.165 120.165 122.900 -2.735 RESID 427 (D): HA 5.100 5.100 4.938 0.162 RESID 427 (D): C 176.669 176.669 176.024 0.645 RESID 427 (D): CA 54.491 54.491 52.222 2.269 RESID 427 (D): CB 46.891 46.891 44.593 2.299 RESID 427 (D): H 8.906 8.906 7.911 0.995 RESID 428 (V): N 119.201 119.201 116.544 2.657 RESID 428 (V): HA 4.153 4.153 4.103 0.050 RESID 428 (V): C 177.085 177.085 177.155 -0.070 RESID 428 (V): CA 63.992 63.992 64.353 -0.361 RESID 428 (V): CB 31.772 31.772 31.530 0.242 RESID 428 (V): H 8.114 8.114 8.616 -0.502 RESID 429 (T): N 110.173 110.173 112.642 -2.469 RESID 429 (T): HA 4.235 4.235 4.420 -0.185 RESID 429 (T): C 174.905 174.905 174.819 0.086 RESID 429 (T): CA 63.533 63.533 62.839 0.694 RESID 429 (T): CB 70.613 70.613 69.189 1.424 RESID 429 (T): H 7.899 7.899 9.039 -1.140 RESID 430 (T): N 116.438 116.438 114.059 2.379 RESID 430 (T): HA 5.132 5.132 4.709 0.423 RESID 430 (T): C 173.160 173.160 173.813 -0.653 RESID 430 (T): CA 57.863 57.863 58.704 -0.841 RESID 430 (T): CB 71.050 71.050 70.866 0.184 RESID 430 (T): H 7.810 7.810 7.106 0.704 RESID 431 (P): HA 4.582 4.582 4.486 0.096 RESID 431 (P): CA 64.086 64.086 63.195 0.891 RESID 431 (P): CB 31.995 31.995 32.277 -0.282 RESID 432 (Q): N 117.241 117.241 119.669 -2.428 RESID 432 (Q): HA 4.618 4.618 4.553 0.065 RESID 432 (Q): C 175.653 175.653 174.658 0.995 RESID 432 (Q): CA 54.491 54.491 54.801 -0.310 RESID 432 (Q): CB 30.799 30.799 30.983 -0.184 RESID 432 (Q): H 7.786 7.786 7.714 0.072 RESID 433 (T): N 119.651 119.651 116.509 3.142 RESID 433 (T): HA 4.440 4.440 5.289 -0.849 RESID 433 (T): C 173.939 173.939 174.673 -0.734 RESID 433 (T): CA 63.792 63.792 60.345 3.447 RESID 433 (T): CB 70.357 70.357 69.885 0.472 RESID 433 (T): H 8.460 8.460 8.416 0.044 RESID 434 (V): N 128.068 128.068 126.432 1.636 RESID 434 (V): HA 4.153 4.153 4.281 -0.128 RESID 434 (V): C 174.083 174.083 174.825 -0.742 RESID 434 (V): CA 61.827 61.827 61.276 0.551 RESID 434 (V): CB 33.937 33.937 33.880 0.057 RESID 434 (V): H 9.275 9.275 8.600 0.675 RESID 435 (L): N 125.755 125.755 125.658 0.097 RESID 435 (L): HA 5.304 5.304 5.291 0.013 RESID 435 (L): C 176.455 176.455 176.122 0.333 RESID 435 (L): CA 53.396 53.396 53.798 -0.402 RESID 435 (L): CB 44.023 44.023 43.115 0.908 RESID 435 (L): H 8.169 8.169 8.548 -0.379 RESID 436 (F): N 120.743 120.743 123.188 -2.445 RESID 436 (F): HA 5.314 5.314 5.440 -0.126 RESID 436 (F): C 174.788 174.788 175.187 -0.399 RESID 436 (F): CA 56.327 56.327 56.195 0.132 RESID 436 (F): CB 43.330 43.330 42.921 0.409 RESID 436 (F): H 9.222 9.222 9.469 -0.247 RESID 437 (K): N 123.120 123.120 123.090 0.030 RESID 437 (K): HA 4.708 4.708 5.115 -0.407 RESID 437 (K): C 174.606 174.606 175.075 -0.469 RESID 437 (K): CA 55.139 55.139 55.460 -0.321 RESID 437 (K): CB 34.269 34.269 34.226 0.043 RESID 437 (K): H 8.908 8.908 9.306 -0.398 RESID 438 (L): N 128.422 128.422 127.311 1.111 RESID 438 (L): HA 4.480 4.480 4.830 -0.350 RESID 438 (L): C 175.327 175.327 174.558 0.769 RESID 438 (L): CA 55.139 55.139 53.600 1.539 RESID 438 (L): CB 43.976 43.976 44.014 -0.038 RESID 438 (L): H 8.755 8.755 8.017 0.738 RESID 439 (H): N 123.859 123.859 126.333 -2.474 RESID 439 (H): HA 5.180 5.180 4.863 0.317 RESID 439 (H): C 174.297 174.297 173.631 0.666 RESID 439 (H): CA 53.396 53.396 54.223 -0.827 RESID 439 (H): CB 30.786 30.786 32.661 -1.875 RESID 439 (H): H 8.891 8.891 9.195 -0.304 RESID 440 (F): N 123.544 123.544 123.763 -0.219 RESID 440 (F): HA 6.231 6.231 5.840 0.391 RESID 440 (F): C 178.229 178.229 176.599 1.630 RESID 440 (F): CA 53.690 53.690 57.213 -3.523 RESID 440 (F): CB 39.477 39.477 40.569 -1.092 RESID 440 (F): H 8.896 8.896 8.885 0.011 RESID 441 (T): N 114.382 114.382 119.615 -5.233 RESID 441 (T): HA 4.617 4.617 4.664 -0.047 RESID 441 (T): C 173.867 173.867 174.104 -0.237 RESID 441 (T): CA 61.327 61.327 60.582 0.745 RESID 441 (T): CB 69.561 69.561 70.255 -0.695 RESID 441 (T): H 7.973 7.973 8.978 -1.005 N HA C CA CB H RESID 348 (Q): 1.772 -0.054 -0.386 0.393 0.330 -0.127 RESID 349 (L): 6.423 0.011 0.905 1.431 0.979 0.926 RESID 350 (P): ----- -0.265 0.905 0.343 -0.360 ----- RESID 351 (Q): -1.857 -0.094 1.448 1.154 -1.875 0.065 RESID 352 (N): 0.400 -0.120 0.004 1.522 -0.071 0.236 RESID 353 (I): 4.000 -0.062 -0.090 0.817 -0.578 -0.339 RESID 354 (Q): -1.563 0.242 0.003 0.372 -0.058 -0.319 RESID 355 (F): -4.794 -0.114 0.444 0.622 2.330 -0.677 RESID 356 (S): 0.030 -0.330 0.551 1.366 -0.357 0.070 RESID 357 (P): ----- -0.575 -1.127 0.006 -0.453 ----- RESID 358 (S): -5.490 -0.051 0.116 -0.971 0.679 -0.013 RESID 359 (A): 1.591 -0.146 1.211 1.092 -0.712 -0.266 RESID 360 (K): -2.583 0.133 2.080 0.060 0.132 -0.730 RESID 361 (L): -0.376 -0.164 0.690 0.343 -1.634 0.202 RESID 362 (Q): -0.932 -0.258 -1.576 -0.995 0.747 1.123 RESID 363 (E): -1.950 -0.145 1.461 0.807 1.256 -0.896 RESID 364 (V): 0.710 -0.173 -0.544 -0.102 -0.200 0.035 RESID 365 (L): 1.114 -0.021 -0.043 1.099 0.888 0.160 RESID 366 (D): 0.520 -0.239 -1.460 0.061 -0.502 0.960 RESID 367 (Y): 1.787 0.040 0.968 1.208 -0.077 -0.125 RESID 368 (L): -0.083 -0.075 -0.129 0.631 -0.000 0.550 RESID 369 (T): -3.718 0.166 2.533 0.420 0.518 0.399 RESID 370 (N): -0.963 -0.066 1.368 1.523 -1.874 -0.242 RESID 371 (S): -2.087 -0.063 1.120 -1.251 0.483 -0.888 RESID 372 (A): 7.196 -0.183 -0.907 0.235 0.071 0.852 RESID 373 (S): -3.638 0.035 -0.778 -0.698 0.459 -0.310 RESID 374 (L): 3.132 0.078 -0.895 1.543 2.388 -0.247 RESID 375 (Q): -2.198 -0.054 -2.364 -1.672 -0.333 0.651 RESID 376 (M): 0.887 -0.263 -1.542 1.618 1.176 0.004 RESID 377 (K): 3.923 0.140 1.899 1.876 2.845 1.320 RESID 378 (S): -1.094 0.276 -1.321 -1.290 -0.653 2.619 RESID 379 (P): ----- 0.561 0.486 1.391 1.127 ----- RESID 380 (A): -1.020 0.918 1.486 0.414 0.312 0.090 RESID 381 (I): 0.622 -0.353 0.237 1.573 1.603 0.396 RESID 382 (T): 1.045 0.239 -0.386 -0.259 0.139 0.244 RESID 383 (A): -4.327 -0.107 0.511 0.945 -0.184 -0.296 RESID 384 (T): 1.985 -0.334 -0.532 1.556 -0.462 0.359 RESID 385 (L): 1.655 -0.076 -0.035 -0.205 1.351 -0.447 RESID 386 (E): 0.897 0.024 -0.030 -0.015 0.082 0.013 RESID 387 (G): 1.440 ----- -0.111 0.161 ----- -0.010 RESID 388 (K): -1.595 0.057 0.208 0.237 0.646 0.010 RESID 389 (N): 1.433 -0.301 -0.165 1.040 -0.222 0.055 RESID 390 (R): 0.562 0.141 0.094 0.434 0.887 0.115 RESID 391 (T): 1.370 -0.085 -0.887 0.767 -0.410 0.164 RESID 392 (L): -0.352 -0.016 0.408 0.553 -0.127 0.343 RESID 393 (Y): -5.760 0.150 -2.019 1.956 0.664 -0.094 RESID 402 (E): 8.129 ----- ----- ----- ----- 0.234 RESID 403 (R): -3.991 -0.265 ----- 1.355 -1.512 -1.025 RESID 404 (T): -0.328 0.338 ----- ----- ----- -0.205 RESID 405 (R): 4.545 ----- ----- ----- ----- 0.107 RESID 406 (P): ----- 0.259 1.025 0.594 -0.365 ----- RESID 407 (N): -1.440 -0.086 0.891 0.104 0.304 -0.047 RESID 408 (L): -2.485 -0.193 -1.220 0.351 -0.103 0.196 RESID 409 (S): -3.194 0.238 -0.937 -2.046 0.263 -0.817 RESID 410 (K): 2.250 0.174 -0.461 0.819 1.176 0.184 RESID 411 (T): 0.021 0.098 -0.506 -0.324 0.012 0.196 RESID 412 (L): -3.041 -0.039 0.539 -0.341 -1.575 -0.342 RESID 413 (K): -3.434 0.469 1.868 -0.333 0.398 0.583 RESID 414 (E): 3.856 0.004 0.828 0.174 0.042 0.719 RESID 415 (L): 1.089 -0.079 -1.362 0.278 0.601 0.355 RESID 416 (G): -0.880 ----- 0.565 0.221 ----- 0.319 RESID 417 (L): -3.055 -0.189 1.129 0.549 -1.724 -0.044 RESID 418 (V): -5.549 0.259 0.005 0.166 0.967 -0.140 RESID 419 (D): 0.461 -1.300 0.316 1.283 1.115 -0.273 RESID 420 (G): 3.783 ----- -0.545 0.488 ----- 0.322 RESID 421 (Q): 1.102 -0.370 -0.444 1.559 -0.239 0.301 RESID 422 (E): 2.114 0.392 1.007 0.474 1.429 0.017 RESID 423 (L): -1.057 0.542 -0.122 0.042 0.481 0.133 RESID 424 (A): -4.348 0.005 1.582 0.921 -0.534 -0.261 RESID 425 (V): -0.177 0.235 0.082 0.877 -1.247 0.441 RESID 426 (A): -1.136 0.182 0.895 0.254 0.175 -0.685 RESID 427 (D): -2.735 0.162 0.645 2.269 2.299 0.995 RESID 428 (V): 2.657 0.050 -0.070 -0.361 0.242 -0.502 RESID 429 (T): -2.469 -0.185 0.086 0.694 1.424 -1.140 RESID 430 (T): 2.379 0.423 -0.653 -0.841 0.184 0.704 RESID 431 (P): ----- 0.096 ----- 0.891 -0.282 ----- RESID 432 (Q): -2.428 0.065 0.995 -0.310 -0.184 0.072 RESID 433 (T): 3.142 -0.849 -0.734 3.447 0.472 0.044 RESID 434 (V): 1.636 -0.128 -0.742 0.551 0.057 0.675 RESID 435 (L): 0.097 0.013 0.333 -0.402 0.908 -0.379 RESID 436 (F): -2.445 -0.126 -0.399 0.132 0.409 -0.247 RESID 437 (K): 0.030 -0.407 -0.469 -0.321 0.043 -0.398 RESID 438 (L): 1.111 -0.350 0.769 1.539 -0.038 0.738 RESID 439 (H): -2.474 0.317 0.666 -0.827 -1.875 -0.304 RESID 440 (F): -0.219 0.391 1.630 -3.523 -1.092 0.011 RESID 441 (T): -5.233 -0.047 -0.237 0.745 -0.695 -1.005 DATA CS_STAT_INFO N RMS: 2.848 ppm Count: 81 Average Difference: 0.193 +/- 2.860 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 88 Average Difference: -0.008 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.977 ppm Count: 82 Average Difference: -0.126 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 84 Average Difference: -0.428 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 0.971 ppm Count: 81 Average Difference: -0.145 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 81 Average Difference: -0.067 +/- 0.577 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.708 -0.138 RESID 347 (S): C 174.335 174.335 174.279 0.056 RESID 347 (S): CA 58.350 58.350 57.517 0.833 RESID 347 (S): CB 63.999 63.999 65.868 -1.869 RESID 348 (Q): N 122.478 122.478 121.609 0.869 RESID 348 (Q): HA 4.430 4.430 4.343 0.087 RESID 348 (Q): C 175.651 175.651 175.675 -0.024 RESID 348 (Q): CA 55.743 55.743 56.377 -0.634 RESID 348 (Q): CB 29.750 29.750 29.454 0.295 RESID 348 (Q): H 8.532 8.532 8.673 -0.141 RESID 349 (L): N 125.369 125.369 122.375 2.994 RESID 349 (L): HA 4.634 4.634 4.610 0.024 RESID 349 (L): C 175.324 175.324 175.248 0.076 RESID 349 (L): CA 53.197 53.197 52.451 0.746 RESID 349 (L): CB 41.867 41.867 41.502 0.365 RESID 349 (L): H 8.403 8.403 7.556 0.847 RESID 350 (P): HA 4.360 4.360 4.688 -0.328 RESID 350 (P): C 176.639 176.639 175.941 0.698 RESID 350 (P): CA 62.748 62.748 62.487 0.261 RESID 350 (P): CB 32.319 32.319 32.199 0.120 RESID 351 (Q): N 121.707 121.707 121.521 0.186 RESID 351 (Q): HA 4.428 4.428 4.739 -0.311 RESID 351 (Q): C 175.898 175.898 175.071 0.827 RESID 351 (Q): CA 55.678 55.678 54.817 0.861 RESID 351 (Q): CB 30.054 30.054 32.128 -2.074 RESID 351 (Q): H 8.255 8.255 8.682 -0.427 RESID 352 (N): N 123.275 123.275 120.903 2.372 RESID 352 (N): HA 5.470 5.470 5.532 -0.062 RESID 352 (N): C 175.324 175.324 174.874 0.450 RESID 352 (N): CA 54.009 54.009 52.324 1.685 RESID 352 (N): CB 40.414 40.414 40.623 -0.209 RESID 352 (N): H 8.860 8.860 8.693 0.167 RESID 353 (I): N 119.104 119.104 114.616 4.488 RESID 353 (I): HA 4.625 4.625 4.614 0.011 RESID 353 (I): C 173.669 173.669 173.689 -0.020 RESID 353 (I): CA 60.201 60.201 59.937 0.264 RESID 353 (I): CB 41.404 41.404 41.615 -0.212 RESID 353 (I): H 8.808 8.808 9.176 -0.368 RESID 354 (Q): N 122.671 122.671 125.754 -3.083 RESID 354 (Q): HA 5.586 5.586 5.156 0.430 RESID 354 (Q): C 174.274 174.274 174.223 0.051 RESID 354 (Q): CA 54.491 54.491 54.306 0.185 RESID 354 (Q): CB 31.120 31.120 30.967 0.153 RESID 354 (Q): H 8.021 8.021 8.365 -0.344 RESID 355 (F): N 120.679 120.679 125.484 -4.805 RESID 355 (F): HA 4.635 4.635 4.693 -0.058 RESID 355 (F): C 174.715 174.715 174.548 0.167 RESID 355 (F): CA 57.226 57.226 56.423 0.803 RESID 355 (F): CB 45.969 45.969 43.740 2.229 RESID 355 (F): H 8.403 8.403 9.245 -0.842 RESID 356 (S): N 116.116 116.116 117.710 -1.594 RESID 356 (S): HA 5.020 5.020 5.299 -0.279 RESID 356 (S): C 174.917 174.917 174.238 0.679 RESID 356 (S): CA 56.110 56.110 56.219 -0.110 RESID 356 (S): CB 63.879 63.879 62.961 0.918 RESID 356 (S): H 8.757 8.757 8.667 0.090 RESID 357 (P): HA 3.776 3.776 4.268 -0.492 RESID 357 (P): C 176.155 176.155 177.787 -1.632 RESID 357 (P): CA 64.886 64.886 65.643 -0.757 RESID 357 (P): CB 31.222 31.222 31.698 -0.475 RESID 358 (S): N 107.859 107.859 110.784 -2.925 RESID 358 (S): HA 4.388 4.388 4.497 -0.109 RESID 358 (S): C 173.972 173.972 174.049 -0.077 RESID 358 (S): CA 57.728 57.728 58.433 -0.705 RESID 358 (S): CB 63.879 63.879 62.542 1.337 RESID 358 (S): H 7.636 7.636 8.291 -0.655 RESID 359 (A): N 126.012 126.012 125.245 0.767 RESID 359 (A): HA 4.320 4.320 4.301 0.019 RESID 359 (A): C 177.288 177.288 176.136 1.152 RESID 359 (A): CA 52.849 52.849 52.222 0.627 RESID 359 (A): CB 19.372 19.372 20.425 -1.053 RESID 359 (A): H 7.937 7.937 8.107 -0.170 RESID 360 (K): N 119.699 119.699 121.764 -2.065 RESID 360 (K): HA 4.751 4.751 4.932 -0.181 RESID 360 (K): C 179.638 179.638 177.620 2.018 RESID 360 (K): CA 54.815 54.815 54.783 0.032 RESID 360 (K): CB 33.127 33.127 34.098 -0.971 RESID 360 (K): H 8.523 8.523 9.356 -0.833 RESID 361 (L): N 123.297 123.297 122.943 0.354 RESID 361 (L): HA 3.828 3.828 3.931 -0.103 RESID 361 (L): C 178.714 178.714 178.191 0.523 RESID 361 (L): CA 58.321 58.321 57.883 0.438 RESID 361 (L): CB 40.240 40.240 41.705 -1.465 RESID 361 (L): H 8.383 8.383 8.442 -0.059 RESID 362 (Q): N 117.900 117.900 117.354 0.546 RESID 362 (Q): HA 3.621 3.621 3.898 -0.277 RESID 362 (Q): C 176.370 176.370 178.138 -1.768 RESID 362 (Q): CA 58.547 58.547 58.895 -0.348 RESID 362 (Q): CB 29.442 29.442 27.691 1.751 RESID 362 (Q): H 8.766 8.766 7.995 0.771 RESID 363 (E): N 116.341 116.341 120.089 -3.748 RESID 363 (E): HA 4.201 4.201 4.149 0.052 RESID 363 (E): C 180.135 180.135 179.140 0.995 RESID 363 (E): CA 59.669 59.669 59.344 0.325 RESID 363 (E): CB 29.870 29.870 29.343 0.527 RESID 363 (E): H 7.783 7.783 7.711 0.072 RESID 364 (V): N 120.647 120.647 120.208 0.439 RESID 364 (V): HA 3.421 3.421 3.763 -0.342 RESID 364 (V): C 177.380 177.380 177.930 -0.550 RESID 364 (V): CA 65.433 65.433 66.137 -0.704 RESID 364 (V): CB 30.964 30.964 31.415 -0.451 RESID 364 (V): H 7.224 7.224 7.290 -0.066 RESID 365 (L): N 120.743 120.743 120.039 0.704 RESID 365 (L): HA 3.916 3.916 4.225 -0.309 RESID 365 (L): C 178.974 178.974 178.267 0.707 RESID 365 (L): CA 58.612 58.612 58.152 0.460 RESID 365 (L): CB 41.425 41.425 41.490 -0.065 RESID 365 (L): H 7.517 7.517 8.056 -0.539 RESID 366 (D): N 119.329 119.329 118.160 1.169 RESID 366 (D): HA 4.306 4.306 4.410 -0.104 RESID 366 (D): C 177.992 177.992 178.272 -0.280 RESID 366 (D): CA 57.405 57.405 57.138 0.267 RESID 366 (D): CB 40.265 40.265 41.418 -1.153 RESID 366 (D): H 8.805 8.805 7.995 0.810 RESID 367 (Y): N 121.643 121.643 120.465 1.178 RESID 367 (Y): HA 4.305 4.305 4.214 0.091 RESID 367 (Y): C 177.701 177.701 177.697 0.004 RESID 367 (Y): CA 61.777 61.777 60.777 1.000 RESID 367 (Y): CB 38.801 38.801 38.897 -0.096 RESID 367 (Y): H 7.718 7.718 7.998 -0.280 RESID 368 (L): N 118.414 118.414 118.906 -0.492 RESID 368 (L): HA 3.910 3.910 4.017 -0.107 RESID 368 (L): C 178.019 178.019 177.867 0.152 RESID 368 (L): CA 57.773 57.773 57.877 -0.104 RESID 368 (L): CB 42.032 42.032 41.719 0.313 RESID 368 (L): H 8.060 8.060 8.255 -0.195 RESID 369 (T): N 106.606 106.606 108.965 -2.359 RESID 369 (T): HA 4.507 4.507 4.354 0.153 RESID 369 (T): C 176.576 176.576 173.218 3.358 RESID 369 (T): CA 63.245 63.245 62.688 0.557 RESID 369 (T): CB 70.517 70.517 69.950 0.567 RESID 369 (T): H 8.017 8.017 8.176 -0.159 RESID 370 (N): N 118.847 118.847 118.567 0.280 RESID 370 (N): HA 4.846 4.846 4.891 -0.045 RESID 370 (N): C 176.455 176.455 174.108 2.347 RESID 370 (N): CA 53.944 53.944 52.426 1.518 RESID 370 (N): CB 39.718 39.718 40.971 -1.253 RESID 370 (N): H 8.149 8.149 8.107 0.042 RESID 371 (S): N 116.888 116.888 116.743 0.145 RESID 371 (S): HA 4.375 4.375 4.378 -0.003 RESID 371 (S): C 176.257 176.257 175.007 1.250 RESID 371 (S): CA 59.603 59.603 61.444 -1.841 RESID 371 (S): CB 63.792 63.792 63.747 0.045 RESID 371 (S): H 7.889 7.889 8.712 -0.823 RESID 372 (A): N 128.743 128.743 121.697 7.046 RESID 372 (A): HA 4.228 4.228 4.489 -0.261 RESID 372 (A): C 178.538 178.538 179.993 -1.455 RESID 372 (A): CA 54.491 54.491 53.860 0.631 RESID 372 (A): CB 18.772 18.772 19.049 -0.277 RESID 372 (A): H 8.836 8.836 7.745 1.091 RESID 373 (S): N 110.751 110.751 115.496 -4.745 RESID 373 (S): HA 4.426 4.426 4.348 0.078 RESID 373 (S): C 174.548 174.548 175.253 -0.705 RESID 373 (S): CA 59.415 59.415 60.525 -1.110 RESID 373 (S): CB 63.394 63.394 63.442 -0.048 RESID 373 (S): H 8.069 8.069 9.047 -0.978 RESID 374 (L): N 122.012 122.012 120.778 1.234 RESID 374 (L): HA 4.465 4.465 4.526 -0.061 RESID 374 (L): C 175.716 175.716 177.036 -1.320 RESID 374 (L): CA 56.132 56.132 54.366 1.766 RESID 374 (L): CB 44.295 44.295 42.108 2.187 RESID 374 (L): H 7.547 7.547 7.754 -0.207 RESID 375 (Q): N 116.052 116.052 118.895 -2.843 RESID 375 (Q): HA 4.003 4.003 4.057 -0.054 RESID 375 (Q): C 175.498 175.498 177.478 -1.980 RESID 375 (Q): CA 56.434 56.434 58.715 -2.280 RESID 375 (Q): CB 27.948 27.948 28.994 -1.046 RESID 375 (Q): H 8.060 8.060 7.435 0.625 RESID 376 (M): N 117.691 117.691 113.297 4.394 RESID 376 (M): HA 4.283 4.283 4.577 -0.294 RESID 376 (M): C 175.843 175.843 176.881 -1.038 RESID 376 (M): CA 57.728 57.728 57.879 -0.151 RESID 376 (M): CB 33.451 33.451 32.798 0.653 RESID 376 (M): H 8.211 8.211 8.001 0.210 RESID 377 (K): N 122.028 122.028 119.542 2.486 RESID 377 (K): HA 4.414 4.414 4.332 0.082 RESID 377 (K): C 177.837 177.837 176.159 1.678 RESID 377 (K): CA 58.052 58.052 55.763 2.289 RESID 377 (K): CB 34.994 34.994 32.068 2.926 RESID 377 (K): H 9.461 9.461 8.256 1.205 RESID 378 (S): N 115.056 115.056 115.998 -0.942 RESID 378 (S): HA 4.650 4.650 4.616 0.034 RESID 378 (S): C 172.026 172.026 173.246 -1.220 RESID 378 (S): CA 55.038 55.038 56.787 -1.749 RESID 378 (S): CB 62.908 62.908 63.511 -0.603 RESID 378 (S): H 10.101 10.101 7.480 2.621 RESID 379 (P): HA 5.043 5.043 4.732 0.311 RESID 379 (P): C 175.422 175.422 175.033 0.389 RESID 379 (P): CA 63.792 63.792 62.702 1.091 RESID 379 (P): CB 33.703 33.703 32.917 0.786 RESID 380 (A): N 121.498 121.498 122.308 -0.810 RESID 380 (A): HA 5.137 5.137 4.962 0.175 RESID 380 (A): C 177.313 177.313 175.897 1.416 RESID 380 (A): CA 50.661 50.661 50.033 0.628 RESID 380 (A): CB 22.118 22.118 22.047 0.071 RESID 380 (A): H 8.894 8.894 8.794 0.100 RESID 381 (I): N 120.470 120.470 125.006 -4.536 RESID 381 (I): HA 4.967 4.967 5.200 -0.233 RESID 381 (I): C 175.314 175.314 175.471 -0.157 RESID 381 (I): CA 61.056 61.056 60.202 0.854 RESID 381 (I): CB 41.364 41.364 40.016 1.348 RESID 381 (I): H 9.038 9.038 8.605 0.433 RESID 382 (T): N 123.297 123.297 123.572 -0.275 RESID 382 (T): HA 5.252 5.252 4.973 0.279 RESID 382 (T): C 172.289 172.289 172.636 -0.347 RESID 382 (T): CA 60.977 60.977 61.048 -0.071 RESID 382 (T): CB 71.919 71.919 71.455 0.464 RESID 382 (T): H 9.363 9.363 8.935 0.428 RESID 383 (A): N 123.340 123.340 127.760 -4.420 RESID 383 (A): HA 4.935 4.935 4.948 -0.013 RESID 383 (A): C 175.743 175.743 175.146 0.597 RESID 383 (A): CA 51.147 51.147 50.386 0.761 RESID 383 (A): CB 22.758 22.758 22.822 -0.064 RESID 383 (A): H 8.896 8.896 8.996 -0.100 RESID 384 (T): N 118.815 118.815 117.251 1.564 RESID 384 (T): HA 4.892 4.892 5.105 -0.213 RESID 384 (T): C 174.098 174.098 174.263 -0.165 RESID 384 (T): CA 62.310 62.310 60.825 1.484 RESID 384 (T): CB 69.263 69.263 69.475 -0.212 RESID 384 (T): H 8.968 8.968 8.670 0.298 RESID 385 (L): N 128.711 128.711 129.962 -1.251 RESID 385 (L): HA 4.791 4.791 4.705 0.086 RESID 385 (L): C 176.479 176.479 176.644 -0.165 RESID 385 (L): CA 53.944 53.944 54.103 -0.159 RESID 385 (L): CB 44.966 44.966 43.649 1.317 RESID 385 (L): H 8.667 8.667 9.208 -0.541 RESID 386 (E): N 124.470 124.470 125.891 -1.421 RESID 386 (E): HA 3.936 3.936 3.907 0.029 RESID 386 (E): C 176.878 176.878 176.813 0.065 RESID 386 (E): CA 57.226 57.226 56.911 0.315 RESID 386 (E): CB 27.735 27.735 27.717 0.018 RESID 386 (E): H 9.547 9.547 9.546 0.001 RESID 387 (G): N 104.068 104.068 103.695 0.373 RESID 387 (G): C 173.993 173.993 173.706 0.287 RESID 387 (G): CA 45.596 45.596 44.980 0.616 RESID 387 (G): H 8.578 8.578 8.752 -0.174 RESID 388 (K): N 120.422 120.422 121.489 -1.067 RESID 388 (K): HA 4.701 4.701 4.597 0.104 RESID 388 (K): C 175.054 175.054 174.670 0.384 RESID 388 (K): CA 54.491 54.491 54.836 -0.345 RESID 388 (K): CB 34.968 34.968 34.910 0.058 RESID 388 (K): H 7.826 7.826 7.707 0.119 RESID 389 (N): N 122.606 122.606 123.952 -1.346 RESID 389 (N): HA 4.895 4.895 5.028 -0.133 RESID 389 (N): C 174.905 174.905 174.521 0.384 RESID 389 (N): CA 53.944 53.944 53.865 0.079 RESID 389 (N): CB 39.229 39.229 39.360 -0.131 RESID 389 (N): H 8.827 8.827 8.800 0.027 RESID 390 (R): N 125.867 125.867 126.733 -0.866 RESID 390 (R): HA 4.756 4.756 4.682 0.074 RESID 390 (R): C 175.224 175.224 175.232 -0.008 RESID 390 (R): CA 54.491 54.491 54.531 -0.040 RESID 390 (R): CB 32.973 32.973 32.757 0.216 RESID 390 (R): H 9.220 9.220 9.105 0.115 RESID 391 (T): N 122.574 122.574 123.249 -0.675 RESID 391 (T): HA 4.289 4.289 4.306 -0.017 RESID 391 (T): C 174.010 174.010 174.179 -0.169 RESID 391 (T): CA 63.509 63.509 64.010 -0.501 RESID 391 (T): CB 68.716 68.716 68.869 -0.153 RESID 391 (T): H 8.940 8.940 8.786 0.154 RESID 392 (L): N 128.647 128.647 125.661 2.986 RESID 392 (L): HA 4.339 4.339 4.562 -0.223 RESID 392 (L): C 176.670 176.670 177.044 -0.374 RESID 392 (L): CA 56.132 56.132 55.197 0.935 RESID 392 (L): CB 42.678 42.678 43.541 -0.863 RESID 392 (L): H 9.096 9.096 8.059 1.037 RESID 393 (Y): N 113.514 113.514 120.376 -6.862 RESID 393 (Y): HA 4.618 4.618 4.529 0.089 RESID 393 (Y): C 173.455 173.455 174.820 -1.365 RESID 393 (Y): CA 59.415 59.415 57.646 1.769 RESID 393 (Y): CB 41.384 41.384 38.462 2.922 RESID 393 (Y): H 7.562 7.562 7.658 -0.096 RESID 402 (E): N 128.181 128.181 126.345 1.836 RESID 402 (E): H 8.645 8.645 8.611 0.034 RESID 403 (R): N 117.080 117.080 125.891 -8.811 RESID 403 (R): HA 4.302 4.302 4.372 -0.070 RESID 403 (R): CA 58.321 58.321 56.989 1.332 RESID 403 (R): CB 31.165 31.165 31.013 0.152 RESID 403 (R): H 8.278 8.278 8.762 -0.484 RESID 404 (T): N 108.390 108.390 118.483 -10.093 RESID 404 (T): HA 4.932 4.932 4.358 0.574 RESID 404 (T): H 8.301 8.301 8.103 0.198 RESID 405 (R): N 126.639 126.639 128.271 -1.632 RESID 405 (R): H 8.549 8.549 7.870 0.679 RESID 406 (P): HA 4.431 4.431 4.599 -0.168 RESID 406 (P): C 178.434 178.434 177.390 1.044 RESID 406 (P): CA 65.980 65.980 63.993 1.987 RESID 406 (P): CB 31.348 31.348 32.466 -1.118 RESID 407 (N): N 114.574 114.574 118.408 -3.834 RESID 407 (N): HA 4.390 4.390 4.354 0.036 RESID 407 (N): C 177.863 177.863 177.201 0.662 RESID 407 (N): CA 55.308 55.308 56.696 -1.388 RESID 407 (N): CB 37.530 37.530 37.605 -0.075 RESID 407 (N): H 8.481 8.481 8.544 -0.063 RESID 408 (L): N 115.667 115.667 116.869 -1.202 RESID 408 (L): HA 3.861 3.861 4.058 -0.197 RESID 408 (L): C 177.708 177.708 178.553 -0.845 RESID 408 (L): CA 57.667 57.667 57.425 0.242 RESID 408 (L): CB 41.706 41.706 41.680 0.026 RESID 408 (L): H 8.022 8.022 7.992 0.030 RESID 409 (S): N 109.209 109.209 111.606 -2.397 RESID 409 (S): HA 4.588 4.588 4.496 0.092 RESID 409 (S): C 173.870 173.870 174.654 -0.784 RESID 409 (S): CA 58.321 58.321 59.061 -0.740 RESID 409 (S): CB 63.855 63.855 64.062 -0.207 RESID 409 (S): H 7.232 7.232 7.642 -0.410 RESID 410 (K): N 122.735 122.735 121.184 1.551 RESID 410 (K): HA 4.609 4.609 4.611 -0.002 RESID 410 (K): C 175.946 175.946 175.584 0.362 RESID 410 (K): CA 55.463 55.463 54.368 1.095 RESID 410 (K): CB 34.422 34.422 34.090 0.332 RESID 410 (K): H 7.543 7.543 7.904 -0.361 RESID 411 (T): N 110.944 110.944 110.705 0.239 RESID 411 (T): HA 5.003 5.003 4.744 0.259 RESID 411 (T): C 176.038 176.038 176.387 -0.349 RESID 411 (T): CA 60.221 60.221 60.789 -0.568 RESID 411 (T): CB 70.956 70.956 70.641 0.315 RESID 411 (T): H 8.980 8.980 8.025 0.955 RESID 412 (L): N 118.076 118.076 121.499 -3.423 RESID 412 (L): HA 3.961 3.961 4.000 -0.039 RESID 412 (L): C 179.227 179.227 178.815 0.412 RESID 412 (L): CA 58.321 58.321 58.740 -0.419 RESID 412 (L): CB 39.914 39.914 41.529 -1.615 RESID 412 (L): H 8.434 8.434 9.096 -0.662 RESID 413 (K): N 116.373 116.373 119.431 -3.058 RESID 413 (K): HA 4.285 4.285 4.079 0.206 RESID 413 (K): C 181.338 181.338 179.388 1.950 RESID 413 (K): CA 58.868 58.868 59.334 -0.466 RESID 413 (K): CB 32.606 32.606 32.040 0.566 RESID 413 (K): H 8.171 8.171 7.641 0.530 RESID 414 (E): N 123.731 123.731 119.097 4.634 RESID 414 (E): HA 4.072 4.072 4.084 -0.012 RESID 414 (E): C 179.202 179.202 178.263 0.939 RESID 414 (E): CA 58.868 58.868 58.415 0.453 RESID 414 (E): CB 29.566 29.566 29.178 0.388 RESID 414 (E): H 8.326 8.326 8.060 0.266 RESID 415 (L): N 119.008 119.008 117.936 1.072 RESID 415 (L): HA 4.218 4.218 4.283 -0.065 RESID 415 (L): C 176.505 176.505 177.287 -0.782 RESID 415 (L): CA 55.822 55.822 54.990 0.832 RESID 415 (L): CB 43.012 43.012 41.960 1.052 RESID 415 (L): H 7.993 7.993 7.764 0.229 RESID 416 (G): N 105.578 105.578 106.420 -0.842 RESID 416 (G): C 174.505 174.505 174.720 -0.215 RESID 416 (G): CA 45.191 45.191 45.237 -0.046 RESID 416 (G): H 7.880 7.880 7.824 0.056 RESID 417 (L): N 119.201 119.201 121.780 -2.579 RESID 417 (L): HA 4.599 4.599 4.568 0.031 RESID 417 (L): C 176.208 176.208 176.439 -0.231 RESID 417 (L): CA 54.815 54.815 55.426 -0.611 RESID 417 (L): CB 41.867 41.867 43.094 -1.227 RESID 417 (L): H 7.466 7.466 7.676 -0.210 RESID 418 (V): N 112.871 112.871 120.141 -7.270 RESID 418 (V): HA 4.782 4.782 4.561 0.221 RESID 418 (V): C 174.804 174.804 174.681 0.123 RESID 418 (V): CA 59.070 59.070 59.042 0.028 RESID 418 (V): CB 35.557 35.557 36.035 -0.478 RESID 418 (V): H 8.003 8.003 8.169 -0.166 RESID 419 (D): N 119.972 119.972 122.342 -2.370 RESID 419 (D): HA 3.593 3.593 4.914 -1.321 RESID 419 (D): C 177.545 177.545 176.901 0.644 RESID 419 (D): CA 56.419 56.419 54.777 1.642 RESID 419 (D): CB 42.035 42.035 40.886 1.149 RESID 419 (D): H 8.250 8.250 8.614 -0.364 RESID 420 (G): N 116.020 116.020 111.164 4.856 RESID 420 (G): C 173.763 173.763 173.654 0.109 RESID 420 (G): CA 45.354 45.354 44.789 0.565 RESID 420 (G): H 8.704 8.704 8.762 -0.058 RESID 421 (Q): N 121.514 121.514 121.367 0.147 RESID 421 (Q): HA 4.048 4.048 4.164 -0.116 RESID 421 (Q): C 175.023 175.023 174.884 0.139 RESID 421 (Q): CA 56.709 56.709 55.594 1.115 RESID 421 (Q): CB 29.511 29.511 29.744 -0.233 RESID 421 (Q): H 7.867 7.867 7.394 0.473 RESID 422 (E): N 123.859 123.859 124.627 -0.768 RESID 422 (E): HA 5.186 5.186 5.297 -0.111 RESID 422 (E): C 176.877 176.877 176.128 0.749 RESID 422 (E): CA 55.786 55.786 55.794 -0.008 RESID 422 (E): CB 31.509 31.509 30.464 1.045 RESID 422 (E): H 8.568 8.568 8.713 -0.145 RESID 423 (L): N 125.867 125.867 124.842 1.025 RESID 423 (L): HA 5.080 5.080 4.569 0.511 RESID 423 (L): C 174.470 174.470 175.817 -1.347 RESID 423 (L): CA 53.686 53.686 53.888 -0.202 RESID 423 (L): CB 44.966 44.966 43.821 1.145 RESID 423 (L): H 9.313 9.313 9.010 0.303 RESID 424 (A): N 126.044 126.044 126.456 -0.412 RESID 424 (A): HA 5.206 5.206 5.166 0.040 RESID 424 (A): C 176.786 176.786 175.223 1.563 RESID 424 (A): CA 51.049 51.049 50.461 0.588 RESID 424 (A): CB 20.453 20.453 20.906 -0.453 RESID 424 (A): H 8.918 8.918 9.005 -0.087 RESID 425 (V): N 124.759 124.759 124.873 -0.114 RESID 425 (V): HA 5.344 5.344 5.387 -0.043 RESID 425 (V): C 173.757 173.757 173.447 0.310 RESID 425 (V): CA 60.886 60.886 59.749 1.137 RESID 425 (V): CB 34.908 34.908 36.580 -1.672 RESID 425 (V): H 9.357 9.357 8.950 0.407 RESID 426 (A): N 129.353 129.353 130.310 -0.957 RESID 426 (A): HA 5.045 5.045 4.986 0.059 RESID 426 (A): C 175.938 175.938 175.410 0.528 RESID 426 (A): CA 50.133 50.133 49.627 0.506 RESID 426 (A): CB 22.758 22.758 22.777 -0.019 RESID 426 (A): H 8.502 8.502 8.962 -0.460 RESID 427 (D): N 120.165 120.165 122.283 -2.118 RESID 427 (D): HA 5.100 5.100 5.048 0.052 RESID 427 (D): C 176.669 176.669 175.941 0.728 RESID 427 (D): CA 54.491 54.491 53.397 1.094 RESID 427 (D): CB 46.891 46.891 44.599 2.292 RESID 427 (D): H 8.906 8.906 8.544 0.362 RESID 428 (V): N 119.201 119.201 116.150 3.051 RESID 428 (V): HA 4.153 4.153 4.090 0.063 RESID 428 (V): C 177.085 177.085 177.091 -0.006 RESID 428 (V): CA 63.992 63.992 64.756 -0.764 RESID 428 (V): CB 31.772 31.772 31.810 -0.038 RESID 428 (V): H 8.114 8.114 8.690 -0.576 RESID 429 (T): N 110.173 110.173 109.750 0.423 RESID 429 (T): HA 4.235 4.235 4.449 -0.214 RESID 429 (T): C 174.905 174.905 174.551 0.354 RESID 429 (T): CA 63.533 63.533 62.613 0.920 RESID 429 (T): CB 70.613 70.613 69.064 1.549 RESID 429 (T): H 7.899 7.899 7.981 -0.082 RESID 430 (T): N 116.438 116.438 118.535 -2.097 RESID 430 (T): HA 5.132 5.132 4.591 0.541 RESID 430 (T): C 173.160 173.160 173.098 0.062 RESID 430 (T): CA 57.863 57.863 59.292 -1.429 RESID 430 (T): CB 71.050 71.050 70.200 0.850 RESID 430 (T): H 7.810 7.810 7.362 0.448 RESID 431 (P): HA 4.582 4.582 4.634 -0.052 RESID 431 (P): CA 64.086 64.086 62.761 1.325 RESID 431 (P): CB 31.995 31.995 31.799 0.196 RESID 432 (Q): N 117.241 117.241 117.934 -0.693 RESID 432 (Q): HA 4.618 4.618 4.614 0.004 RESID 432 (Q): C 175.653 175.653 174.345 1.308 RESID 432 (Q): CA 54.491 54.491 54.281 0.210 RESID 432 (Q): CB 30.799 30.799 32.651 -1.853 RESID 432 (Q): H 7.786 7.786 7.517 0.269 RESID 433 (T): N 119.651 119.651 117.988 1.663 RESID 433 (T): HA 4.440 4.440 4.785 -0.345 RESID 433 (T): C 173.939 173.939 174.181 -0.242 RESID 433 (T): CA 63.792 63.792 62.122 1.670 RESID 433 (T): CB 70.357 70.357 69.507 0.850 RESID 433 (T): H 8.460 8.460 8.415 0.045 RESID 434 (V): N 128.068 128.068 127.449 0.619 RESID 434 (V): HA 4.153 4.153 4.741 -0.588 RESID 434 (V): C 174.083 174.083 174.481 -0.398 RESID 434 (V): CA 61.827 61.827 60.688 1.139 RESID 434 (V): CB 33.937 33.937 33.214 0.723 RESID 434 (V): H 9.275 9.275 9.014 0.261 RESID 435 (L): N 125.755 125.755 125.068 0.687 RESID 435 (L): HA 5.304 5.304 5.346 -0.042 RESID 435 (L): C 176.455 176.455 175.958 0.497 RESID 435 (L): CA 53.396 53.396 52.779 0.617 RESID 435 (L): CB 44.023 44.023 42.771 1.252 RESID 435 (L): H 8.169 8.169 8.488 -0.319 RESID 436 (F): N 120.743 120.743 122.371 -1.628 RESID 436 (F): HA 5.314 5.314 5.510 -0.196 RESID 436 (F): C 174.788 174.788 175.493 -0.705 RESID 436 (F): CA 56.327 56.327 56.157 0.169 RESID 436 (F): CB 43.330 43.330 42.779 0.551 RESID 436 (F): H 9.222 9.222 9.286 -0.064 RESID 437 (K): N 123.120 123.120 123.154 -0.034 RESID 437 (K): HA 4.708 4.708 5.338 -0.630 RESID 437 (K): C 174.606 174.606 175.129 -0.523 RESID 437 (K): CA 55.139 55.139 54.714 0.425 RESID 437 (K): CB 34.269 34.269 34.086 0.183 RESID 437 (K): H 8.908 8.908 9.322 -0.414 RESID 438 (L): N 128.422 128.422 126.679 1.743 RESID 438 (L): HA 4.480 4.480 4.936 -0.456 RESID 438 (L): C 175.327 175.327 174.858 0.469 RESID 438 (L): CA 55.139 55.139 53.676 1.462 RESID 438 (L): CB 43.976 43.976 43.470 0.506 RESID 438 (L): H 8.755 8.755 8.322 0.433 RESID 439 (H): N 123.859 123.859 126.565 -2.706 RESID 439 (H): HA 5.180 5.180 4.818 0.362 RESID 439 (H): C 174.297 174.297 173.583 0.714 RESID 439 (H): CA 53.396 53.396 54.185 -0.789 RESID 439 (H): CB 30.786 30.786 32.989 -2.203 RESID 439 (H): H 8.891 8.891 9.287 -0.396 RESID 440 (F): N 123.544 123.544 123.927 -0.383 RESID 440 (F): HA 6.231 6.231 5.811 0.420 RESID 440 (F): C 178.229 178.229 176.596 1.633 RESID 440 (F): CA 53.690 53.690 57.334 -3.643 RESID 440 (F): CB 39.477 39.477 40.332 -0.855 RESID 440 (F): H 8.896 8.896 8.859 0.037 RESID 441 (T): N 114.382 114.382 119.602 -5.220 RESID 441 (T): HA 4.617 4.617 4.643 -0.026 RESID 441 (T): C 173.867 173.867 173.605 0.262 RESID 441 (T): CA 61.327 61.327 60.677 0.650 RESID 441 (T): CB 69.561 69.561 69.802 -0.241 RESID 441 (T): H 7.973 7.973 9.021 -1.048 N HA C CA CB H RESID 348 (Q): 0.869 0.087 -0.024 -0.634 0.295 -0.141 RESID 349 (L): 2.994 0.024 0.076 0.746 0.365 0.847 RESID 350 (P): ----- -0.328 0.698 0.261 0.120 ----- RESID 351 (Q): 0.186 -0.311 0.827 0.861 -2.074 -0.427 RESID 352 (N): 2.372 -0.062 0.450 1.685 -0.209 0.167 RESID 353 (I): 4.488 0.011 -0.020 0.264 -0.212 -0.368 RESID 354 (Q): -3.083 0.430 0.051 0.185 0.153 -0.344 RESID 355 (F): -4.805 -0.058 0.167 0.803 2.229 -0.842 RESID 356 (S): -1.594 -0.279 0.679 -0.110 0.918 0.090 RESID 357 (P): ----- -0.492 -1.632 -0.757 -0.475 ----- RESID 358 (S): -2.925 -0.109 -0.077 -0.705 1.337 -0.655 RESID 359 (A): 0.767 0.019 1.152 0.627 -1.053 -0.170 RESID 360 (K): -2.065 -0.181 2.018 0.032 -0.971 -0.833 RESID 361 (L): 0.354 -0.103 0.523 0.438 -1.465 -0.059 RESID 362 (Q): 0.546 -0.277 -1.768 -0.348 1.751 0.771 RESID 363 (E): -3.748 0.052 0.995 0.325 0.527 0.072 RESID 364 (V): 0.439 -0.342 -0.550 -0.704 -0.451 -0.066 RESID 365 (L): 0.704 -0.309 0.707 0.460 -0.065 -0.539 RESID 366 (D): 1.169 -0.104 -0.280 0.267 -1.153 0.810 RESID 367 (Y): 1.178 0.091 0.004 1.000 -0.096 -0.280 RESID 368 (L): -0.492 -0.107 0.152 -0.104 0.313 -0.195 RESID 369 (T): -2.359 0.153 3.358 0.557 0.567 -0.159 RESID 370 (N): 0.280 -0.045 2.347 1.518 -1.253 0.042 RESID 371 (S): 0.145 -0.003 1.250 -1.841 0.045 -0.823 RESID 372 (A): 7.046 -0.261 -1.455 0.631 -0.277 1.091 RESID 373 (S): -4.745 0.078 -0.705 -1.110 -0.048 -0.978 RESID 374 (L): 1.234 -0.061 -1.320 1.766 2.187 -0.207 RESID 375 (Q): -2.843 -0.054 -1.980 -2.280 -1.046 0.625 RESID 376 (M): 4.394 -0.294 -1.038 -0.151 0.653 0.210 RESID 377 (K): 2.486 0.082 1.678 2.289 2.926 1.205 RESID 378 (S): -0.942 0.034 -1.220 -1.749 -0.603 2.621 RESID 379 (P): ----- 0.311 0.389 1.091 0.786 ----- RESID 380 (A): -0.810 0.175 1.416 0.628 0.071 0.100 RESID 381 (I): -4.536 -0.233 -0.157 0.854 1.348 0.433 RESID 382 (T): -0.275 0.279 -0.347 -0.071 0.464 0.428 RESID 383 (A): -4.420 -0.013 0.597 0.761 -0.064 -0.100 RESID 384 (T): 1.564 -0.213 -0.165 1.484 -0.212 0.298 RESID 385 (L): -1.251 0.086 -0.165 -0.159 1.317 -0.541 RESID 386 (E): -1.421 0.029 0.065 0.315 0.018 0.001 RESID 387 (G): 0.373 ----- 0.287 0.616 ----- -0.174 RESID 388 (K): -1.067 0.104 0.384 -0.345 0.058 0.119 RESID 389 (N): -1.346 -0.133 0.384 0.079 -0.131 0.027 RESID 390 (R): -0.866 0.074 -0.008 -0.040 0.216 0.115 RESID 391 (T): -0.675 -0.017 -0.169 -0.501 -0.153 0.154 RESID 392 (L): 2.986 -0.223 -0.374 0.935 -0.863 1.037 RESID 393 (Y): -6.862 0.089 -1.365 1.769 2.922 -0.096 RESID 402 (E): 1.836 ----- ----- ----- ----- 0.034 RESID 403 (R): -8.811 -0.070 ----- 1.332 0.152 -0.484 RESID 404 (T): -10.093 0.574 ----- ----- ----- 0.198 RESID 405 (R): -1.632 ----- ----- ----- ----- 0.679 RESID 406 (P): ----- -0.168 1.044 1.987 -1.118 ----- RESID 407 (N): -3.834 0.036 0.662 -1.388 -0.075 -0.063 RESID 408 (L): -1.202 -0.197 -0.845 0.242 0.026 0.030 RESID 409 (S): -2.397 0.092 -0.784 -0.740 -0.207 -0.410 RESID 410 (K): 1.551 -0.002 0.362 1.095 0.332 -0.361 RESID 411 (T): 0.239 0.259 -0.349 -0.568 0.315 0.955 RESID 412 (L): -3.423 -0.039 0.412 -0.419 -1.615 -0.662 RESID 413 (K): -3.058 0.206 1.950 -0.466 0.566 0.530 RESID 414 (E): 4.634 -0.012 0.939 0.453 0.388 0.266 RESID 415 (L): 1.072 -0.065 -0.782 0.832 1.052 0.229 RESID 416 (G): -0.842 ----- -0.215 -0.046 ----- 0.056 RESID 417 (L): -2.579 0.031 -0.231 -0.611 -1.227 -0.210 RESID 418 (V): -7.270 0.221 0.123 0.028 -0.478 -0.166 RESID 419 (D): -2.370 -1.321 0.644 1.642 1.149 -0.364 RESID 420 (G): 4.856 ----- 0.109 0.565 ----- -0.058 RESID 421 (Q): 0.147 -0.116 0.139 1.115 -0.233 0.473 RESID 422 (E): -0.768 -0.111 0.749 -0.008 1.045 -0.145 RESID 423 (L): 1.025 0.511 -1.347 -0.202 1.145 0.303 RESID 424 (A): -0.412 0.040 1.563 0.588 -0.453 -0.087 RESID 425 (V): -0.114 -0.043 0.310 1.137 -1.672 0.407 RESID 426 (A): -0.957 0.059 0.528 0.506 -0.019 -0.460 RESID 427 (D): -2.118 0.052 0.728 1.094 2.292 0.362 RESID 428 (V): 3.051 0.063 -0.006 -0.764 -0.038 -0.576 RESID 429 (T): 0.423 -0.214 0.354 0.920 1.549 -0.082 RESID 430 (T): -2.097 0.541 0.062 -1.429 0.850 0.448 RESID 431 (P): ----- -0.052 ----- 1.325 0.196 ----- RESID 432 (Q): -0.693 0.004 1.308 0.210 -1.853 0.269 RESID 433 (T): 1.663 -0.345 -0.242 1.670 0.850 0.045 RESID 434 (V): 0.619 -0.588 -0.398 1.139 0.723 0.261 RESID 435 (L): 0.687 -0.042 0.497 0.617 1.252 -0.319 RESID 436 (F): -1.628 -0.196 -0.705 0.169 0.551 -0.064 RESID 437 (K): -0.034 -0.630 -0.523 0.425 0.183 -0.414 RESID 438 (L): 1.743 -0.456 0.469 1.462 0.506 0.433 RESID 439 (H): -2.706 0.362 0.714 -0.789 -2.203 -0.396 RESID 440 (F): -0.383 0.420 1.633 -3.643 -0.855 0.037 RESID 441 (T): -5.220 -0.026 0.262 0.650 -0.241 -1.048 DATA CS_STAT_INFO N RMS: 3.006 ppm Count: 81 Average Difference: 0.712 +/- 2.939 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 88 Average Difference: 0.016 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.948 ppm Count: 82 Average Difference: -0.183 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 84 Average Difference: -0.269 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 81 Average Difference: -0.120 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 81 Average Difference: -0.036 +/- 0.553 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.728 -0.158 RESID 347 (S): C 174.335 174.335 174.114 0.221 RESID 347 (S): CA 58.350 58.350 57.761 0.589 RESID 347 (S): CB 63.999 63.999 65.178 -1.179 RESID 348 (Q): N 122.478 122.478 123.459 -0.981 RESID 348 (Q): HA 4.430 4.430 4.354 0.076 RESID 348 (Q): C 175.651 175.651 175.688 -0.037 RESID 348 (Q): CA 55.743 55.743 56.037 -0.294 RESID 348 (Q): CB 29.750 29.750 29.532 0.218 RESID 348 (Q): H 8.532 8.532 8.652 -0.120 RESID 349 (L): N 125.369 125.369 122.564 2.805 RESID 349 (L): HA 4.634 4.634 4.472 0.162 RESID 349 (L): C 175.324 175.324 175.559 -0.235 RESID 349 (L): CA 53.197 53.197 52.757 0.440 RESID 349 (L): CB 41.867 41.867 40.316 1.551 RESID 349 (L): H 8.403 8.403 7.711 0.692 RESID 350 (P): HA 4.360 4.360 4.789 -0.429 RESID 350 (P): C 176.639 176.639 175.882 0.757 RESID 350 (P): CA 62.748 62.748 62.729 0.019 RESID 350 (P): CB 32.319 32.319 32.444 -0.124 RESID 351 (Q): N 121.707 121.707 124.377 -2.670 RESID 351 (Q): HA 4.428 4.428 4.505 -0.077 RESID 351 (Q): C 175.898 175.898 174.766 1.132 RESID 351 (Q): CA 55.678 55.678 54.858 0.820 RESID 351 (Q): CB 30.054 30.054 31.048 -0.994 RESID 351 (Q): H 8.255 8.255 9.083 -0.828 RESID 352 (N): N 123.275 123.275 123.197 0.078 RESID 352 (N): HA 5.470 5.470 5.572 -0.102 RESID 352 (N): C 175.324 175.324 174.684 0.640 RESID 352 (N): CA 54.009 54.009 52.027 1.982 RESID 352 (N): CB 40.414 40.414 40.444 -0.029 RESID 352 (N): H 8.860 8.860 8.591 0.269 RESID 353 (I): N 119.104 119.104 117.250 1.854 RESID 353 (I): HA 4.625 4.625 4.538 0.087 RESID 353 (I): C 173.669 173.669 174.261 -0.592 RESID 353 (I): CA 60.201 60.201 60.069 0.132 RESID 353 (I): CB 41.404 41.404 41.279 0.125 RESID 353 (I): H 8.808 8.808 9.051 -0.243 RESID 354 (Q): N 122.671 122.671 124.344 -1.673 RESID 354 (Q): HA 5.586 5.586 5.439 0.147 RESID 354 (Q): C 174.274 174.274 174.974 -0.700 RESID 354 (Q): CA 54.491 54.491 54.892 -0.401 RESID 354 (Q): CB 31.120 31.120 30.290 0.830 RESID 354 (Q): H 8.021 8.021 8.358 -0.337 RESID 355 (F): N 120.679 120.679 122.840 -2.161 RESID 355 (F): HA 4.635 4.635 4.738 -0.103 RESID 355 (F): C 174.715 174.715 174.563 0.152 RESID 355 (F): CA 57.226 57.226 56.823 0.403 RESID 355 (F): CB 45.969 45.969 43.550 2.419 RESID 355 (F): H 8.403 8.403 9.262 -0.859 RESID 356 (S): N 116.116 116.116 117.193 -1.077 RESID 356 (S): HA 5.020 5.020 5.298 -0.278 RESID 356 (S): C 174.917 174.917 174.933 -0.016 RESID 356 (S): CA 56.110 56.110 54.963 1.147 RESID 356 (S): CB 63.879 63.879 64.305 -0.426 RESID 356 (S): H 8.757 8.757 8.772 -0.015 RESID 357 (P): HA 3.776 3.776 4.451 -0.675 RESID 357 (P): C 176.155 176.155 177.369 -1.214 RESID 357 (P): CA 64.886 64.886 64.861 0.025 RESID 357 (P): CB 31.222 31.222 31.514 -0.291 RESID 358 (S): N 107.859 107.859 113.885 -6.026 RESID 358 (S): HA 4.388 4.388 4.422 -0.034 RESID 358 (S): C 173.972 173.972 175.066 -1.094 RESID 358 (S): CA 57.728 57.728 58.327 -0.599 RESID 358 (S): CB 63.879 63.879 63.230 0.649 RESID 358 (S): H 7.636 7.636 7.666 -0.030 RESID 359 (A): N 126.012 126.012 125.806 0.206 RESID 359 (A): HA 4.320 4.320 4.462 -0.142 RESID 359 (A): C 177.288 177.288 176.216 1.072 RESID 359 (A): CA 52.849 52.849 51.960 0.889 RESID 359 (A): CB 19.372 19.372 20.578 -1.206 RESID 359 (A): H 7.937 7.937 7.940 -0.003 RESID 360 (K): N 119.699 119.699 122.323 -2.624 RESID 360 (K): HA 4.751 4.751 4.715 0.036 RESID 360 (K): C 179.638 179.638 177.768 1.870 RESID 360 (K): CA 54.815 54.815 55.591 -0.776 RESID 360 (K): CB 33.127 33.127 33.305 -0.178 RESID 360 (K): H 8.523 8.523 9.452 -0.929 RESID 361 (L): N 123.297 123.297 124.350 -1.053 RESID 361 (L): HA 3.828 3.828 3.872 -0.044 RESID 361 (L): C 178.714 178.714 178.023 0.691 RESID 361 (L): CA 58.321 58.321 57.697 0.624 RESID 361 (L): CB 40.240 40.240 41.373 -1.133 RESID 361 (L): H 8.383 8.383 8.491 -0.108 RESID 362 (Q): N 117.900 117.900 118.624 -0.724 RESID 362 (Q): HA 3.621 3.621 3.836 -0.215 RESID 362 (Q): C 176.370 176.370 177.975 -1.605 RESID 362 (Q): CA 58.547 58.547 59.649 -1.102 RESID 362 (Q): CB 29.442 29.442 28.594 0.848 RESID 362 (Q): H 8.766 8.766 8.490 0.276 RESID 363 (E): N 116.341 116.341 119.636 -3.295 RESID 363 (E): HA 4.201 4.201 4.094 0.107 RESID 363 (E): C 180.135 180.135 179.288 0.847 RESID 363 (E): CA 59.669 59.669 59.235 0.434 RESID 363 (E): CB 29.870 29.870 29.650 0.220 RESID 363 (E): H 7.783 7.783 7.629 0.154 RESID 364 (V): N 120.647 120.647 119.793 0.854 RESID 364 (V): HA 3.421 3.421 3.558 -0.137 RESID 364 (V): C 177.380 177.380 178.215 -0.835 RESID 364 (V): CA 65.433 65.433 65.823 -0.390 RESID 364 (V): CB 30.964 30.964 31.491 -0.527 RESID 364 (V): H 7.224 7.224 7.347 -0.123 RESID 365 (L): N 120.743 120.743 120.328 0.415 RESID 365 (L): HA 3.916 3.916 4.173 -0.257 RESID 365 (L): C 178.974 178.974 178.427 0.547 RESID 365 (L): CA 58.612 58.612 58.160 0.452 RESID 365 (L): CB 41.425 41.425 41.799 -0.374 RESID 365 (L): H 7.517 7.517 8.219 -0.702 RESID 366 (D): N 119.329 119.329 118.405 0.924 RESID 366 (D): HA 4.306 4.306 4.427 -0.121 RESID 366 (D): C 177.992 177.992 179.345 -1.353 RESID 366 (D): CA 57.405 57.405 57.606 -0.201 RESID 366 (D): CB 40.265 40.265 40.960 -0.695 RESID 366 (D): H 8.805 8.805 8.532 0.273 RESID 367 (Y): N 121.643 121.643 120.550 1.093 RESID 367 (Y): HA 4.305 4.305 4.353 -0.048 RESID 367 (Y): C 177.701 177.701 176.681 1.020 RESID 367 (Y): CA 61.777 61.777 60.277 1.500 RESID 367 (Y): CB 38.801 38.801 38.722 0.079 RESID 367 (Y): H 7.718 7.718 7.942 -0.224 RESID 368 (L): N 118.414 118.414 118.921 -0.507 RESID 368 (L): HA 3.910 3.910 3.991 -0.081 RESID 368 (L): C 178.019 178.019 177.799 0.220 RESID 368 (L): CA 57.773 57.773 57.460 0.313 RESID 368 (L): CB 42.032 42.032 42.275 -0.243 RESID 368 (L): H 8.060 8.060 7.474 0.586 RESID 369 (T): N 106.606 106.606 110.013 -3.407 RESID 369 (T): HA 4.507 4.507 4.324 0.183 RESID 369 (T): C 176.576 176.576 173.687 2.889 RESID 369 (T): CA 63.245 63.245 62.779 0.466 RESID 369 (T): CB 70.517 70.517 70.056 0.461 RESID 369 (T): H 8.017 8.017 8.335 -0.318 RESID 370 (N): N 118.847 118.847 119.163 -0.316 RESID 370 (N): HA 4.846 4.846 4.891 -0.045 RESID 370 (N): C 176.455 176.455 175.168 1.287 RESID 370 (N): CA 53.944 53.944 52.469 1.475 RESID 370 (N): CB 39.718 39.718 41.691 -1.974 RESID 370 (N): H 8.149 8.149 8.353 -0.204 RESID 371 (S): N 116.888 116.888 117.986 -1.098 RESID 371 (S): HA 4.375 4.375 4.449 -0.074 RESID 371 (S): C 176.257 176.257 175.181 1.076 RESID 371 (S): CA 59.603 59.603 61.117 -1.514 RESID 371 (S): CB 63.792 63.792 63.415 0.377 RESID 371 (S): H 7.889 7.889 8.568 -0.679 RESID 372 (A): N 128.743 128.743 121.551 7.192 RESID 372 (A): HA 4.228 4.228 4.388 -0.160 RESID 372 (A): C 178.538 178.538 179.581 -1.043 RESID 372 (A): CA 54.491 54.491 54.370 0.122 RESID 372 (A): CB 18.772 18.772 18.738 0.034 RESID 372 (A): H 8.836 8.836 8.090 0.746 RESID 373 (S): N 110.751 110.751 114.321 -3.570 RESID 373 (S): HA 4.426 4.426 4.380 0.046 RESID 373 (S): C 174.548 174.548 175.423 -0.875 RESID 373 (S): CA 59.415 59.415 60.508 -1.093 RESID 373 (S): CB 63.394 63.394 62.959 0.435 RESID 373 (S): H 8.069 8.069 8.417 -0.348 RESID 374 (L): N 122.012 122.012 121.044 0.968 RESID 374 (L): HA 4.465 4.465 4.524 -0.059 RESID 374 (L): C 175.716 175.716 176.733 -1.017 RESID 374 (L): CA 56.132 56.132 54.182 1.950 RESID 374 (L): CB 44.295 44.295 41.919 2.376 RESID 374 (L): H 7.547 7.547 7.763 -0.216 RESID 375 (Q): N 116.052 116.052 118.017 -1.965 RESID 375 (Q): HA 4.003 4.003 4.033 -0.030 RESID 375 (Q): C 175.498 175.498 176.735 -1.237 RESID 375 (Q): CA 56.434 56.434 58.505 -2.071 RESID 375 (Q): CB 27.948 27.948 28.577 -0.629 RESID 375 (Q): H 8.060 8.060 7.655 0.405 RESID 376 (M): N 117.691 117.691 115.195 2.496 RESID 376 (M): HA 4.283 4.283 4.662 -0.379 RESID 376 (M): C 175.843 175.843 177.094 -1.251 RESID 376 (M): CA 57.728 57.728 55.281 2.447 RESID 376 (M): CB 33.451 33.451 32.978 0.472 RESID 376 (M): H 8.211 8.211 8.232 -0.021 RESID 377 (K): N 122.028 122.028 118.035 3.993 RESID 377 (K): HA 4.414 4.414 4.296 0.118 RESID 377 (K): C 177.837 177.837 176.523 1.314 RESID 377 (K): CA 58.052 58.052 56.556 1.496 RESID 377 (K): CB 34.994 34.994 32.413 2.581 RESID 377 (K): H 9.461 9.461 8.180 1.281 RESID 378 (S): N 115.056 115.056 116.451 -1.395 RESID 378 (S): HA 4.650 4.650 4.455 0.195 RESID 378 (S): C 172.026 172.026 173.141 -1.115 RESID 378 (S): CA 55.038 55.038 56.332 -1.294 RESID 378 (S): CB 62.908 62.908 63.559 -0.651 RESID 378 (S): H 10.101 10.101 7.511 2.590 RESID 379 (P): HA 5.043 5.043 4.572 0.471 RESID 379 (P): C 175.422 175.422 175.239 0.183 RESID 379 (P): CA 63.792 63.792 62.495 1.297 RESID 379 (P): CB 33.703 33.703 32.765 0.938 RESID 380 (A): N 121.498 121.498 122.734 -1.236 RESID 380 (A): HA 5.137 5.137 5.030 0.107 RESID 380 (A): C 177.313 177.313 175.917 1.396 RESID 380 (A): CA 50.661 50.661 50.358 0.303 RESID 380 (A): CB 22.118 22.118 22.346 -0.228 RESID 380 (A): H 8.894 8.894 8.535 0.359 RESID 381 (I): N 120.470 120.470 124.379 -3.909 RESID 381 (I): HA 4.967 4.967 4.887 0.080 RESID 381 (I): C 175.314 175.314 175.595 -0.281 RESID 381 (I): CA 61.056 61.056 60.085 0.971 RESID 381 (I): CB 41.364 41.364 39.793 1.571 RESID 381 (I): H 9.038 9.038 8.042 0.996 RESID 382 (T): N 123.297 123.297 122.942 0.355 RESID 382 (T): HA 5.252 5.252 5.041 0.211 RESID 382 (T): C 172.289 172.289 172.730 -0.441 RESID 382 (T): CA 60.977 60.977 60.893 0.084 RESID 382 (T): CB 71.919 71.919 71.219 0.700 RESID 382 (T): H 9.363 9.363 9.043 0.320 RESID 383 (A): N 123.340 123.340 127.220 -3.880 RESID 383 (A): HA 4.935 4.935 5.028 -0.093 RESID 383 (A): C 175.743 175.743 175.637 0.106 RESID 383 (A): CA 51.147 51.147 50.239 0.908 RESID 383 (A): CB 22.758 22.758 22.845 -0.087 RESID 383 (A): H 8.896 8.896 9.073 -0.177 RESID 384 (T): N 118.815 118.815 114.934 3.881 RESID 384 (T): HA 4.892 4.892 5.353 -0.461 RESID 384 (T): C 174.098 174.098 174.668 -0.570 RESID 384 (T): CA 62.310 62.310 60.710 1.600 RESID 384 (T): CB 69.263 69.263 69.408 -0.145 RESID 384 (T): H 8.968 8.968 8.663 0.305 RESID 385 (L): N 128.711 128.711 127.946 0.765 RESID 385 (L): HA 4.791 4.791 4.683 0.108 RESID 385 (L): C 176.479 176.479 177.121 -0.642 RESID 385 (L): CA 53.944 53.944 54.028 -0.084 RESID 385 (L): CB 44.966 44.966 43.360 1.606 RESID 385 (L): H 8.667 8.667 9.135 -0.468 RESID 386 (E): N 124.470 124.470 125.699 -1.229 RESID 386 (E): HA 3.936 3.936 3.966 -0.030 RESID 386 (E): C 176.878 176.878 176.634 0.244 RESID 386 (E): CA 57.226 57.226 56.965 0.261 RESID 386 (E): CB 27.735 27.735 27.782 -0.047 RESID 386 (E): H 9.547 9.547 9.469 0.078 RESID 387 (G): N 104.068 104.068 102.645 1.423 RESID 387 (G): C 173.993 173.993 173.949 0.044 RESID 387 (G): CA 45.596 45.596 45.138 0.458 RESID 387 (G): H 8.578 8.578 8.315 0.263 RESID 388 (K): N 120.422 120.422 122.068 -1.646 RESID 388 (K): HA 4.701 4.701 4.501 0.200 RESID 388 (K): C 175.054 175.054 175.522 -0.468 RESID 388 (K): CA 54.491 54.491 54.381 0.110 RESID 388 (K): CB 34.968 34.968 33.405 1.563 RESID 388 (K): H 7.826 7.826 7.905 -0.079 RESID 389 (N): N 122.606 122.606 122.439 0.167 RESID 389 (N): HA 4.895 4.895 5.090 -0.195 RESID 389 (N): C 174.905 174.905 174.709 0.196 RESID 389 (N): CA 53.944 53.944 53.295 0.649 RESID 389 (N): CB 39.229 39.229 39.637 -0.408 RESID 389 (N): H 8.827 8.827 8.840 -0.013 RESID 390 (R): N 125.867 125.867 127.299 -1.432 RESID 390 (R): HA 4.756 4.756 4.725 0.031 RESID 390 (R): C 175.224 175.224 174.704 0.520 RESID 390 (R): CA 54.491 54.491 53.819 0.672 RESID 390 (R): CB 32.973 32.973 32.285 0.688 RESID 390 (R): H 9.220 9.220 9.190 0.030 RESID 391 (T): N 122.574 122.574 123.077 -0.503 RESID 391 (T): HA 4.289 4.289 4.731 -0.442 RESID 391 (T): C 174.010 174.010 174.165 -0.155 RESID 391 (T): CA 63.509 63.509 62.991 0.518 RESID 391 (T): CB 68.716 68.716 69.231 -0.515 RESID 391 (T): H 8.940 8.940 8.778 0.162 RESID 392 (L): N 128.647 128.647 125.543 3.104 RESID 392 (L): HA 4.339 4.339 4.503 -0.164 RESID 392 (L): C 176.670 176.670 176.918 -0.248 RESID 392 (L): CA 56.132 56.132 55.571 0.561 RESID 392 (L): CB 42.678 42.678 42.911 -0.233 RESID 392 (L): H 9.096 9.096 8.079 1.017 RESID 393 (Y): N 113.514 113.514 118.685 -5.171 RESID 393 (Y): HA 4.618 4.618 4.490 0.128 RESID 393 (Y): C 173.455 173.455 174.516 -1.061 RESID 393 (Y): CA 59.415 59.415 58.069 1.346 RESID 393 (Y): CB 41.384 41.384 36.229 5.155 RESID 393 (Y): H 7.562 7.562 7.799 -0.237 RESID 402 (E): N 128.181 128.181 120.407 7.774 RESID 402 (E): H 8.645 8.645 8.675 -0.030 RESID 403 (R): N 117.080 117.080 120.260 -3.180 RESID 403 (R): HA 4.302 4.302 4.577 -0.275 RESID 403 (R): CA 58.321 58.321 55.212 3.109 RESID 403 (R): CB 31.165 31.165 29.597 1.568 RESID 403 (R): H 8.278 8.278 7.958 0.320 RESID 404 (T): N 108.390 108.390 118.110 -9.720 RESID 404 (T): HA 4.932 4.932 4.460 0.472 RESID 404 (T): H 8.301 8.301 7.913 0.388 RESID 405 (R): N 126.639 126.639 121.106 5.533 RESID 405 (R): H 8.549 8.549 8.706 -0.157 RESID 406 (P): HA 4.431 4.431 4.240 0.191 RESID 406 (P): C 178.434 178.434 178.253 0.181 RESID 406 (P): CA 65.980 65.980 66.126 -0.146 RESID 406 (P): CB 31.348 31.348 30.992 0.356 RESID 407 (N): N 114.574 114.574 115.179 -0.605 RESID 407 (N): HA 4.390 4.390 4.476 -0.086 RESID 407 (N): C 177.863 177.863 177.671 0.192 RESID 407 (N): CA 55.308 55.308 55.467 -0.159 RESID 407 (N): CB 37.530 37.530 37.861 -0.331 RESID 407 (N): H 8.481 8.481 7.700 0.781 RESID 408 (L): N 115.667 115.667 120.786 -5.119 RESID 408 (L): HA 3.861 3.861 4.055 -0.194 RESID 408 (L): C 177.708 177.708 178.677 -0.969 RESID 408 (L): CA 57.667 57.667 57.725 -0.058 RESID 408 (L): CB 41.706 41.706 41.584 0.122 RESID 408 (L): H 8.022 8.022 7.341 0.681 RESID 409 (S): N 109.209 109.209 111.940 -2.731 RESID 409 (S): HA 4.588 4.588 4.353 0.235 RESID 409 (S): C 173.870 173.870 174.214 -0.344 RESID 409 (S): CA 58.321 58.321 59.722 -1.401 RESID 409 (S): CB 63.855 63.855 63.165 0.690 RESID 409 (S): H 7.232 7.232 8.096 -0.864 RESID 410 (K): N 122.735 122.735 121.018 1.717 RESID 410 (K): HA 4.609 4.609 4.552 0.057 RESID 410 (K): C 175.946 175.946 175.799 0.147 RESID 410 (K): CA 55.463 55.463 54.430 1.033 RESID 410 (K): CB 34.422 34.422 33.635 0.787 RESID 410 (K): H 7.543 7.543 7.176 0.367 RESID 411 (T): N 110.944 110.944 110.915 0.029 RESID 411 (T): HA 5.003 5.003 4.824 0.179 RESID 411 (T): C 176.038 176.038 176.545 -0.507 RESID 411 (T): CA 60.221 60.221 60.959 -0.738 RESID 411 (T): CB 70.956 70.956 70.599 0.357 RESID 411 (T): H 8.980 8.980 8.070 0.910 RESID 412 (L): N 118.076 118.076 121.079 -3.003 RESID 412 (L): HA 3.961 3.961 4.010 -0.049 RESID 412 (L): C 179.227 179.227 178.802 0.425 RESID 412 (L): CA 58.321 58.321 58.540 -0.219 RESID 412 (L): CB 39.914 39.914 41.464 -1.550 RESID 412 (L): H 8.434 8.434 8.771 -0.337 RESID 413 (K): N 116.373 116.373 119.856 -3.483 RESID 413 (K): HA 4.285 4.285 3.878 0.407 RESID 413 (K): C 181.338 181.338 179.639 1.699 RESID 413 (K): CA 58.868 58.868 59.335 -0.467 RESID 413 (K): CB 32.606 32.606 32.194 0.412 RESID 413 (K): H 8.171 8.171 7.581 0.590 RESID 414 (E): N 123.731 123.731 119.859 3.872 RESID 414 (E): HA 4.072 4.072 4.081 -0.009 RESID 414 (E): C 179.202 179.202 178.464 0.738 RESID 414 (E): CA 58.868 58.868 58.714 0.154 RESID 414 (E): CB 29.566 29.566 29.288 0.278 RESID 414 (E): H 8.326 8.326 7.772 0.554 RESID 415 (L): N 119.008 119.008 117.251 1.757 RESID 415 (L): HA 4.218 4.218 4.318 -0.100 RESID 415 (L): C 176.505 176.505 177.534 -1.029 RESID 415 (L): CA 55.822 55.822 55.235 0.587 RESID 415 (L): CB 43.012 43.012 42.346 0.666 RESID 415 (L): H 7.993 7.993 7.632 0.361 RESID 416 (G): N 105.578 105.578 106.342 -0.764 RESID 416 (G): C 174.505 174.505 174.649 -0.144 RESID 416 (G): CA 45.191 45.191 45.055 0.136 RESID 416 (G): H 7.880 7.880 7.522 0.358 RESID 417 (L): N 119.201 119.201 121.338 -2.137 RESID 417 (L): HA 4.599 4.599 4.441 0.158 RESID 417 (L): C 176.208 176.208 176.143 0.065 RESID 417 (L): CA 54.815 54.815 55.178 -0.363 RESID 417 (L): CB 41.867 41.867 42.921 -1.054 RESID 417 (L): H 7.466 7.466 7.835 -0.369 RESID 418 (V): N 112.871 112.871 120.464 -7.593 RESID 418 (V): HA 4.782 4.782 4.367 0.415 RESID 418 (V): C 174.804 174.804 174.926 -0.122 RESID 418 (V): CA 59.070 59.070 60.282 -1.212 RESID 418 (V): CB 35.557 35.557 35.364 0.193 RESID 418 (V): H 8.003 8.003 8.154 -0.151 RESID 419 (D): N 119.972 119.972 122.583 -2.611 RESID 419 (D): HA 3.593 3.593 4.681 -1.088 RESID 419 (D): C 177.545 177.545 177.370 0.175 RESID 419 (D): CA 56.419 56.419 54.812 1.607 RESID 419 (D): CB 42.035 42.035 40.781 1.254 RESID 419 (D): H 8.250 8.250 8.707 -0.457 RESID 420 (G): N 116.020 116.020 112.831 3.189 RESID 420 (G): C 173.763 173.763 174.499 -0.736 RESID 420 (G): CA 45.354 45.354 44.777 0.577 RESID 420 (G): H 8.704 8.704 8.527 0.177 RESID 421 (Q): N 121.514 121.514 120.348 1.166 RESID 421 (Q): HA 4.048 4.048 4.247 -0.199 RESID 421 (Q): C 175.023 175.023 175.377 -0.354 RESID 421 (Q): CA 56.709 56.709 56.142 0.567 RESID 421 (Q): CB 29.511 29.511 29.488 0.023 RESID 421 (Q): H 7.867 7.867 7.449 0.418 RESID 422 (E): N 123.859 123.859 122.555 1.304 RESID 422 (E): HA 5.186 5.186 4.818 0.368 RESID 422 (E): C 176.877 176.877 175.691 1.186 RESID 422 (E): CA 55.786 55.786 55.903 -0.117 RESID 422 (E): CB 31.509 31.509 30.832 0.677 RESID 422 (E): H 8.568 8.568 8.643 -0.075 RESID 423 (L): N 125.867 125.867 124.716 1.151 RESID 423 (L): HA 5.080 5.080 4.672 0.408 RESID 423 (L): C 174.470 174.470 175.593 -1.123 RESID 423 (L): CA 53.686 53.686 52.818 0.868 RESID 423 (L): CB 44.966 44.966 43.310 1.656 RESID 423 (L): H 9.313 9.313 9.114 0.199 RESID 424 (A): N 126.044 126.044 127.017 -0.973 RESID 424 (A): HA 5.206 5.206 4.796 0.410 RESID 424 (A): C 176.786 176.786 175.641 1.145 RESID 424 (A): CA 51.049 51.049 50.416 0.633 RESID 424 (A): CB 20.453 20.453 20.946 -0.493 RESID 424 (A): H 8.918 8.918 9.238 -0.320 RESID 425 (V): N 124.759 124.759 124.343 0.416 RESID 425 (V): HA 5.344 5.344 4.597 0.747 RESID 425 (V): C 173.757 173.757 174.473 -0.716 RESID 425 (V): CA 60.886 60.886 60.292 0.594 RESID 425 (V): CB 34.908 34.908 33.253 1.655 RESID 425 (V): H 9.357 9.357 8.714 0.642 RESID 426 (A): N 129.353 129.353 129.259 0.094 RESID 426 (A): HA 5.045 5.045 4.772 0.273 RESID 426 (A): C 175.938 175.938 175.083 0.855 RESID 426 (A): CA 50.133 50.133 49.889 0.244 RESID 426 (A): CB 22.758 22.758 22.757 0.001 RESID 426 (A): H 8.502 8.502 8.955 -0.453 RESID 427 (D): N 120.165 120.165 121.933 -1.768 RESID 427 (D): HA 5.100 5.100 5.002 0.098 RESID 427 (D): C 176.669 176.669 176.295 0.374 RESID 427 (D): CA 54.491 54.491 52.352 2.139 RESID 427 (D): CB 46.891 46.891 44.735 2.156 RESID 427 (D): H 8.906 8.906 7.898 1.008 RESID 428 (V): N 119.201 119.201 115.603 3.598 RESID 428 (V): HA 4.153 4.153 4.218 -0.065 RESID 428 (V): C 177.085 177.085 176.923 0.162 RESID 428 (V): CA 63.992 63.992 64.308 -0.316 RESID 428 (V): CB 31.772 31.772 31.759 0.013 RESID 428 (V): H 8.114 8.114 8.598 -0.484 RESID 429 (T): N 110.173 110.173 111.257 -1.084 RESID 429 (T): HA 4.235 4.235 4.520 -0.285 RESID 429 (T): C 174.905 174.905 174.901 0.004 RESID 429 (T): CA 63.533 63.533 62.517 1.016 RESID 429 (T): CB 70.613 70.613 69.602 1.011 RESID 429 (T): H 7.899 7.899 9.082 -1.183 RESID 430 (T): N 116.438 116.438 118.528 -2.090 RESID 430 (T): HA 5.132 5.132 4.819 0.313 RESID 430 (T): C 173.160 173.160 172.425 0.735 RESID 430 (T): CA 57.863 57.863 59.881 -2.018 RESID 430 (T): CB 71.050 71.050 71.128 -0.078 RESID 430 (T): H 7.810 7.810 7.762 0.048 RESID 431 (P): HA 4.582 4.582 4.663 -0.081 RESID 431 (P): CA 64.086 64.086 62.725 1.361 RESID 431 (P): CB 31.995 31.995 32.265 -0.270 RESID 432 (Q): N 117.241 117.241 119.573 -2.332 RESID 432 (Q): HA 4.618 4.618 4.323 0.295 RESID 432 (Q): C 175.653 175.653 175.729 -0.076 RESID 432 (Q): CA 54.491 54.491 55.786 -1.295 RESID 432 (Q): CB 30.799 30.799 28.761 2.038 RESID 432 (Q): H 7.786 7.786 7.872 -0.086 RESID 433 (T): N 119.651 119.651 119.708 -0.057 RESID 433 (T): HA 4.440 4.440 4.784 -0.344 RESID 433 (T): C 173.939 173.939 174.302 -0.363 RESID 433 (T): CA 63.792 63.792 61.994 1.798 RESID 433 (T): CB 70.357 70.357 69.126 1.230 RESID 433 (T): H 8.460 8.460 8.357 0.103 RESID 434 (V): N 128.068 128.068 122.836 5.232 RESID 434 (V): HA 4.153 4.153 4.539 -0.386 RESID 434 (V): C 174.083 174.083 173.900 0.183 RESID 434 (V): CA 61.827 61.827 59.800 2.027 RESID 434 (V): CB 33.937 33.937 34.060 -0.124 RESID 434 (V): H 9.275 9.275 8.381 0.894 RESID 435 (L): N 125.755 125.755 124.225 1.530 RESID 435 (L): HA 5.304 5.304 5.289 0.015 RESID 435 (L): C 176.455 176.455 176.425 0.030 RESID 435 (L): CA 53.396 53.396 53.160 0.236 RESID 435 (L): CB 44.023 44.023 42.604 1.419 RESID 435 (L): H 8.169 8.169 8.609 -0.440 RESID 436 (F): N 120.743 120.743 123.117 -2.374 RESID 436 (F): HA 5.314 5.314 5.480 -0.166 RESID 436 (F): C 174.788 174.788 175.150 -0.362 RESID 436 (F): CA 56.327 56.327 54.149 2.178 RESID 436 (F): CB 43.330 43.330 42.068 1.262 RESID 436 (F): H 9.222 9.222 9.234 -0.012 RESID 437 (K): N 123.120 123.120 122.451 0.669 RESID 437 (K): HA 4.708 4.708 5.364 -0.656 RESID 437 (K): C 174.606 174.606 174.874 -0.268 RESID 437 (K): CA 55.139 55.139 54.929 0.210 RESID 437 (K): CB 34.269 34.269 35.484 -1.215 RESID 437 (K): H 8.908 8.908 9.364 -0.456 RESID 438 (L): N 128.422 128.422 126.355 2.067 RESID 438 (L): HA 4.480 4.480 4.948 -0.468 RESID 438 (L): C 175.327 175.327 174.732 0.595 RESID 438 (L): CA 55.139 55.139 53.392 1.747 RESID 438 (L): CB 43.976 43.976 43.319 0.657 RESID 438 (L): H 8.755 8.755 8.165 0.590 RESID 439 (H): N 123.859 123.859 126.707 -2.848 RESID 439 (H): HA 5.180 5.180 4.817 0.362 RESID 439 (H): C 174.297 174.297 173.583 0.714 RESID 439 (H): CA 53.396 53.396 54.221 -0.825 RESID 439 (H): CB 30.786 30.786 33.007 -2.221 RESID 439 (H): H 8.891 8.891 9.309 -0.418 RESID 440 (F): N 123.544 123.544 124.175 -0.631 RESID 440 (F): HA 6.231 6.231 5.782 0.449 RESID 440 (F): C 178.229 178.229 176.546 1.683 RESID 440 (F): CA 53.690 53.690 57.483 -3.793 RESID 440 (F): CB 39.477 39.477 39.960 -0.483 RESID 440 (F): H 8.896 8.896 8.840 0.056 RESID 441 (T): N 114.382 114.382 120.015 -5.633 RESID 441 (T): HA 4.617 4.617 4.655 -0.038 RESID 441 (T): C 173.867 173.867 173.477 0.390 RESID 441 (T): CA 61.327 61.327 60.691 0.635 RESID 441 (T): CB 69.561 69.561 69.990 -0.429 RESID 441 (T): H 7.973 7.973 8.961 -0.988 N HA C CA CB H RESID 348 (Q): -0.981 0.076 -0.037 -0.294 0.218 -0.120 RESID 349 (L): 2.805 0.162 -0.235 0.440 1.551 0.692 RESID 350 (P): ----- -0.429 0.757 0.019 -0.124 ----- RESID 351 (Q): -2.670 -0.077 1.132 0.820 -0.994 -0.828 RESID 352 (N): 0.078 -0.102 0.640 1.982 -0.029 0.269 RESID 353 (I): 1.854 0.087 -0.592 0.132 0.125 -0.243 RESID 354 (Q): -1.673 0.147 -0.700 -0.401 0.830 -0.337 RESID 355 (F): -2.161 -0.103 0.152 0.403 2.419 -0.859 RESID 356 (S): -1.077 -0.278 -0.016 1.147 -0.426 -0.015 RESID 357 (P): ----- -0.675 -1.214 0.025 -0.291 ----- RESID 358 (S): -6.026 -0.034 -1.094 -0.599 0.649 -0.030 RESID 359 (A): 0.206 -0.142 1.072 0.889 -1.206 -0.003 RESID 360 (K): -2.624 0.036 1.870 -0.776 -0.178 -0.929 RESID 361 (L): -1.053 -0.044 0.691 0.624 -1.133 -0.108 RESID 362 (Q): -0.724 -0.215 -1.605 -1.102 0.848 0.276 RESID 363 (E): -3.295 0.107 0.847 0.434 0.220 0.154 RESID 364 (V): 0.854 -0.137 -0.835 -0.390 -0.527 -0.123 RESID 365 (L): 0.415 -0.257 0.547 0.452 -0.374 -0.702 RESID 366 (D): 0.924 -0.121 -1.353 -0.201 -0.695 0.273 RESID 367 (Y): 1.093 -0.048 1.020 1.500 0.079 -0.224 RESID 368 (L): -0.507 -0.081 0.220 0.313 -0.243 0.586 RESID 369 (T): -3.407 0.183 2.889 0.466 0.461 -0.318 RESID 370 (N): -0.316 -0.045 1.287 1.475 -1.974 -0.204 RESID 371 (S): -1.098 -0.074 1.076 -1.514 0.377 -0.679 RESID 372 (A): 7.192 -0.160 -1.043 0.122 0.034 0.746 RESID 373 (S): -3.570 0.046 -0.875 -1.093 0.435 -0.348 RESID 374 (L): 0.968 -0.059 -1.017 1.950 2.376 -0.216 RESID 375 (Q): -1.965 -0.030 -1.237 -2.071 -0.629 0.405 RESID 376 (M): 2.496 -0.379 -1.251 2.447 0.472 -0.021 RESID 377 (K): 3.993 0.118 1.314 1.496 2.581 1.281 RESID 378 (S): -1.395 0.195 -1.115 -1.294 -0.651 2.590 RESID 379 (P): ----- 0.471 0.183 1.297 0.938 ----- RESID 380 (A): -1.236 0.107 1.396 0.303 -0.228 0.359 RESID 381 (I): -3.909 0.080 -0.281 0.971 1.571 0.996 RESID 382 (T): 0.355 0.211 -0.441 0.084 0.700 0.320 RESID 383 (A): -3.880 -0.093 0.106 0.908 -0.087 -0.177 RESID 384 (T): 3.881 -0.461 -0.570 1.600 -0.145 0.305 RESID 385 (L): 0.765 0.108 -0.642 -0.084 1.606 -0.468 RESID 386 (E): -1.229 -0.030 0.244 0.261 -0.047 0.078 RESID 387 (G): 1.423 ----- 0.044 0.458 ----- 0.263 RESID 388 (K): -1.646 0.200 -0.468 0.110 1.563 -0.079 RESID 389 (N): 0.167 -0.195 0.196 0.649 -0.408 -0.013 RESID 390 (R): -1.432 0.031 0.520 0.672 0.688 0.030 RESID 391 (T): -0.503 -0.442 -0.155 0.518 -0.515 0.162 RESID 392 (L): 3.104 -0.164 -0.248 0.561 -0.233 1.017 RESID 393 (Y): -5.171 0.128 -1.061 1.346 5.155 -0.237 RESID 402 (E): 7.774 ----- ----- ----- ----- -0.030 RESID 403 (R): -3.180 -0.275 ----- 3.109 1.568 0.320 RESID 404 (T): -9.720 0.472 ----- ----- ----- 0.388 RESID 405 (R): 5.533 ----- ----- ----- ----- -0.157 RESID 406 (P): ----- 0.191 0.181 -0.146 0.356 ----- RESID 407 (N): -0.605 -0.086 0.192 -0.159 -0.331 0.781 RESID 408 (L): -5.119 -0.194 -0.969 -0.058 0.122 0.681 RESID 409 (S): -2.731 0.235 -0.344 -1.401 0.690 -0.864 RESID 410 (K): 1.717 0.057 0.147 1.033 0.787 0.367 RESID 411 (T): 0.029 0.179 -0.507 -0.738 0.357 0.910 RESID 412 (L): -3.003 -0.049 0.425 -0.219 -1.550 -0.337 RESID 413 (K): -3.483 0.407 1.699 -0.467 0.412 0.590 RESID 414 (E): 3.872 -0.009 0.738 0.154 0.278 0.554 RESID 415 (L): 1.757 -0.100 -1.029 0.587 0.666 0.361 RESID 416 (G): -0.764 ----- -0.144 0.136 ----- 0.358 RESID 417 (L): -2.137 0.158 0.065 -0.363 -1.054 -0.369 RESID 418 (V): -7.593 0.415 -0.122 -1.212 0.193 -0.151 RESID 419 (D): -2.611 -1.088 0.175 1.607 1.254 -0.457 RESID 420 (G): 3.189 ----- -0.736 0.577 ----- 0.177 RESID 421 (Q): 1.166 -0.199 -0.354 0.567 0.023 0.418 RESID 422 (E): 1.304 0.368 1.186 -0.117 0.677 -0.075 RESID 423 (L): 1.151 0.408 -1.123 0.868 1.656 0.199 RESID 424 (A): -0.973 0.410 1.145 0.633 -0.493 -0.320 RESID 425 (V): 0.416 0.747 -0.716 0.594 1.655 0.642 RESID 426 (A): 0.094 0.273 0.855 0.244 0.001 -0.453 RESID 427 (D): -1.768 0.098 0.374 2.139 2.156 1.008 RESID 428 (V): 3.598 -0.065 0.162 -0.316 0.013 -0.484 RESID 429 (T): -1.084 -0.285 0.004 1.016 1.011 -1.183 RESID 430 (T): -2.090 0.313 0.735 -2.018 -0.078 0.048 RESID 431 (P): ----- -0.081 ----- 1.361 -0.270 ----- RESID 432 (Q): -2.332 0.295 -0.076 -1.295 2.038 -0.086 RESID 433 (T): -0.057 -0.344 -0.363 1.798 1.230 0.103 RESID 434 (V): 5.232 -0.386 0.183 2.027 -0.124 0.894 RESID 435 (L): 1.530 0.015 0.030 0.236 1.419 -0.440 RESID 436 (F): -2.374 -0.166 -0.362 2.178 1.262 -0.012 RESID 437 (K): 0.669 -0.656 -0.268 0.210 -1.215 -0.456 RESID 438 (L): 2.067 -0.468 0.595 1.747 0.657 0.590 RESID 439 (H): -2.848 0.362 0.714 -0.825 -2.221 -0.418 RESID 440 (F): -0.631 0.449 1.683 -3.793 -0.483 0.056 RESID 441 (T): -5.633 -0.038 0.390 0.635 -0.429 -0.988 DATA CS_STAT_INFO N RMS: 3.044 ppm Count: 81 Average Difference: 0.501 +/- 3.021 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 88 Average Difference: -0.012 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 82 Average Difference: -0.060 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 84 Average Difference: -0.333 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 81 Average Difference: -0.319 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 81 Average Difference: -0.070 +/- 0.582 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.625 -0.055 RESID 347 (S): C 174.335 174.335 174.977 -0.642 RESID 347 (S): CA 58.350 58.350 57.717 0.633 RESID 347 (S): CB 63.999 63.999 64.662 -0.663 RESID 348 (Q): N 122.478 122.478 121.043 1.435 RESID 348 (Q): HA 4.430 4.430 4.424 0.006 RESID 348 (Q): C 175.651 175.651 176.178 -0.527 RESID 348 (Q): CA 55.743 55.743 55.716 0.027 RESID 348 (Q): CB 29.750 29.750 28.980 0.770 RESID 348 (Q): H 8.532 8.532 8.549 -0.017 RESID 349 (L): N 125.369 125.369 121.533 3.836 RESID 349 (L): HA 4.634 4.634 4.575 0.059 RESID 349 (L): C 175.324 175.324 175.315 0.009 RESID 349 (L): CA 53.197 53.197 52.565 0.632 RESID 349 (L): CB 41.867 41.867 41.590 0.277 RESID 349 (L): H 8.403 8.403 7.493 0.910 RESID 350 (P): HA 4.360 4.360 4.392 -0.032 RESID 350 (P): C 176.639 176.639 175.759 0.880 RESID 350 (P): CA 62.748 62.748 62.605 0.144 RESID 350 (P): CB 32.319 32.319 31.924 0.395 RESID 351 (Q): N 121.707 121.707 121.664 0.043 RESID 351 (Q): HA 4.428 4.428 4.378 0.050 RESID 351 (Q): C 175.898 175.898 175.497 0.401 RESID 351 (Q): CA 55.678 55.678 53.544 2.134 RESID 351 (Q): CB 30.054 30.054 30.111 -0.057 RESID 351 (Q): H 8.255 8.255 8.630 -0.375 RESID 352 (N): N 123.275 123.275 119.743 3.532 RESID 352 (N): HA 5.470 5.470 5.067 0.403 RESID 352 (N): C 175.324 175.324 174.872 0.452 RESID 352 (N): CA 54.009 54.009 52.455 1.554 RESID 352 (N): CB 40.414 40.414 40.401 0.013 RESID 352 (N): H 8.860 8.860 8.540 0.320 RESID 353 (I): N 119.104 119.104 115.087 4.017 RESID 353 (I): HA 4.625 4.625 4.719 -0.094 RESID 353 (I): C 173.669 173.669 173.654 0.015 RESID 353 (I): CA 60.201 60.201 59.778 0.423 RESID 353 (I): CB 41.404 41.404 41.952 -0.548 RESID 353 (I): H 8.808 8.808 8.700 0.108 RESID 354 (Q): N 122.671 122.671 123.880 -1.209 RESID 354 (Q): HA 5.586 5.586 5.207 0.379 RESID 354 (Q): C 174.274 174.274 174.916 -0.642 RESID 354 (Q): CA 54.491 54.491 54.966 -0.475 RESID 354 (Q): CB 31.120 31.120 30.668 0.452 RESID 354 (Q): H 8.021 8.021 8.200 -0.179 RESID 355 (F): N 120.679 120.679 123.362 -2.683 RESID 355 (F): HA 4.635 4.635 4.649 -0.014 RESID 355 (F): C 174.715 174.715 174.384 0.331 RESID 355 (F): CA 57.226 57.226 56.881 0.345 RESID 355 (F): CB 45.969 45.969 43.474 2.495 RESID 355 (F): H 8.403 8.403 9.130 -0.727 RESID 356 (S): N 116.116 116.116 118.117 -2.001 RESID 356 (S): HA 5.020 5.020 5.161 -0.141 RESID 356 (S): C 174.917 174.917 174.155 0.762 RESID 356 (S): CA 56.110 56.110 55.441 0.669 RESID 356 (S): CB 63.879 63.879 62.949 0.930 RESID 356 (S): H 8.757 8.757 8.781 -0.024 RESID 357 (P): HA 3.776 3.776 4.348 -0.572 RESID 357 (P): C 176.155 176.155 177.713 -1.558 RESID 357 (P): CA 64.886 64.886 65.833 -0.947 RESID 357 (P): CB 31.222 31.222 31.729 -0.507 RESID 358 (S): N 107.859 107.859 111.901 -4.042 RESID 358 (S): HA 4.388 4.388 4.476 -0.088 RESID 358 (S): C 173.972 173.972 173.762 0.210 RESID 358 (S): CA 57.728 57.728 57.246 0.482 RESID 358 (S): CB 63.879 63.879 62.539 1.340 RESID 358 (S): H 7.636 7.636 8.259 -0.623 RESID 359 (A): N 126.012 126.012 124.057 1.955 RESID 359 (A): HA 4.320 4.320 4.440 -0.120 RESID 359 (A): C 177.288 177.288 176.082 1.206 RESID 359 (A): CA 52.849 52.849 52.109 0.740 RESID 359 (A): CB 19.372 19.372 20.034 -0.662 RESID 359 (A): H 7.937 7.937 8.081 -0.144 RESID 360 (K): N 119.699 119.699 121.473 -1.774 RESID 360 (K): HA 4.751 4.751 4.830 -0.079 RESID 360 (K): C 179.638 179.638 177.606 2.032 RESID 360 (K): CA 54.815 54.815 55.078 -0.263 RESID 360 (K): CB 33.127 33.127 33.758 -0.631 RESID 360 (K): H 8.523 8.523 8.283 0.240 RESID 361 (L): N 123.297 123.297 123.040 0.257 RESID 361 (L): HA 3.828 3.828 3.953 -0.125 RESID 361 (L): C 178.714 178.714 178.314 0.400 RESID 361 (L): CA 58.321 58.321 58.070 0.251 RESID 361 (L): CB 40.240 40.240 41.459 -1.219 RESID 361 (L): H 8.383 8.383 8.307 0.076 RESID 362 (Q): N 117.900 117.900 119.082 -1.182 RESID 362 (Q): HA 3.621 3.621 3.866 -0.245 RESID 362 (Q): C 176.370 176.370 178.207 -1.837 RESID 362 (Q): CA 58.547 58.547 59.358 -0.811 RESID 362 (Q): CB 29.442 29.442 28.169 1.273 RESID 362 (Q): H 8.766 8.766 7.593 1.173 RESID 363 (E): N 116.341 116.341 118.965 -2.624 RESID 363 (E): HA 4.201 4.201 4.133 0.068 RESID 363 (E): C 180.135 180.135 179.474 0.661 RESID 363 (E): CA 59.669 59.669 59.349 0.320 RESID 363 (E): CB 29.870 29.870 28.991 0.880 RESID 363 (E): H 7.783 7.783 8.410 -0.627 RESID 364 (V): N 120.647 120.647 120.142 0.505 RESID 364 (V): HA 3.421 3.421 3.580 -0.159 RESID 364 (V): C 177.380 177.380 178.265 -0.885 RESID 364 (V): CA 65.433 65.433 66.110 -0.677 RESID 364 (V): CB 30.964 30.964 31.303 -0.339 RESID 364 (V): H 7.224 7.224 7.455 -0.231 RESID 365 (L): N 120.743 120.743 119.551 1.192 RESID 365 (L): HA 3.916 3.916 3.857 0.059 RESID 365 (L): C 178.974 178.974 178.740 0.234 RESID 365 (L): CA 58.612 58.612 58.015 0.597 RESID 365 (L): CB 41.425 41.425 41.341 0.084 RESID 365 (L): H 7.517 7.517 8.016 -0.499 RESID 366 (D): N 119.329 119.329 119.367 -0.038 RESID 366 (D): HA 4.306 4.306 4.336 -0.030 RESID 366 (D): C 177.992 177.992 178.848 -0.856 RESID 366 (D): CA 57.405 57.405 57.612 -0.207 RESID 366 (D): CB 40.265 40.265 41.325 -1.060 RESID 366 (D): H 8.805 8.805 8.166 0.639 RESID 367 (Y): N 121.643 121.643 120.679 0.964 RESID 367 (Y): HA 4.305 4.305 4.362 -0.057 RESID 367 (Y): C 177.701 177.701 177.187 0.514 RESID 367 (Y): CA 61.777 61.777 60.660 1.117 RESID 367 (Y): CB 38.801 38.801 38.724 0.077 RESID 367 (Y): H 7.718 7.718 8.145 -0.427 RESID 368 (L): N 118.414 118.414 119.144 -0.730 RESID 368 (L): HA 3.910 3.910 3.956 -0.046 RESID 368 (L): C 178.019 178.019 177.843 0.176 RESID 368 (L): CA 57.773 57.773 57.493 0.280 RESID 368 (L): CB 42.032 42.032 42.279 -0.247 RESID 368 (L): H 8.060 8.060 7.789 0.271 RESID 369 (T): N 106.606 106.606 109.174 -2.568 RESID 369 (T): HA 4.507 4.507 4.373 0.134 RESID 369 (T): C 176.576 176.576 174.169 2.407 RESID 369 (T): CA 63.245 63.245 63.029 0.216 RESID 369 (T): CB 70.517 70.517 70.428 0.089 RESID 369 (T): H 8.017 8.017 7.868 0.149 RESID 370 (N): N 118.847 118.847 119.688 -0.841 RESID 370 (N): HA 4.846 4.846 4.969 -0.123 RESID 370 (N): C 176.455 176.455 174.207 2.248 RESID 370 (N): CA 53.944 53.944 52.614 1.331 RESID 370 (N): CB 39.718 39.718 41.470 -1.752 RESID 370 (N): H 8.149 8.149 8.131 0.018 RESID 371 (S): N 116.888 116.888 117.597 -0.709 RESID 371 (S): HA 4.375 4.375 4.532 -0.157 RESID 371 (S): C 176.257 176.257 176.072 0.185 RESID 371 (S): CA 59.603 59.603 61.008 -1.405 RESID 371 (S): CB 63.792 63.792 63.583 0.209 RESID 371 (S): H 7.889 7.889 8.645 -0.756 RESID 372 (A): N 128.743 128.743 122.535 6.208 RESID 372 (A): HA 4.228 4.228 4.479 -0.251 RESID 372 (A): C 178.538 178.538 179.272 -0.734 RESID 372 (A): CA 54.491 54.491 54.153 0.338 RESID 372 (A): CB 18.772 18.772 18.670 0.102 RESID 372 (A): H 8.836 8.836 8.129 0.707 RESID 373 (S): N 110.751 110.751 114.320 -3.569 RESID 373 (S): HA 4.426 4.426 4.494 -0.068 RESID 373 (S): C 174.548 174.548 175.521 -0.973 RESID 373 (S): CA 59.415 59.415 60.129 -0.714 RESID 373 (S): CB 63.394 63.394 63.324 0.070 RESID 373 (S): H 8.069 8.069 8.209 -0.140 RESID 374 (L): N 122.012 122.012 121.833 0.179 RESID 374 (L): HA 4.465 4.465 4.663 -0.198 RESID 374 (L): C 175.716 175.716 176.928 -1.212 RESID 374 (L): CA 56.132 56.132 54.596 1.536 RESID 374 (L): CB 44.295 44.295 41.024 3.271 RESID 374 (L): H 7.547 7.547 8.054 -0.507 RESID 375 (Q): N 116.052 116.052 116.507 -0.455 RESID 375 (Q): HA 4.003 4.003 4.137 -0.134 RESID 375 (Q): C 175.498 175.498 176.240 -0.742 RESID 375 (Q): CA 56.434 56.434 57.818 -1.384 RESID 375 (Q): CB 27.948 27.948 27.752 0.197 RESID 375 (Q): H 8.060 8.060 7.999 0.061 RESID 376 (M): N 117.691 117.691 117.268 0.423 RESID 376 (M): HA 4.283 4.283 4.724 -0.441 RESID 376 (M): C 175.843 175.843 176.295 -0.452 RESID 376 (M): CA 57.728 57.728 56.684 1.044 RESID 376 (M): CB 33.451 33.451 33.632 -0.181 RESID 376 (M): H 8.211 8.211 8.070 0.141 RESID 377 (K): N 122.028 122.028 119.352 2.676 RESID 377 (K): HA 4.414 4.414 4.278 0.136 RESID 377 (K): C 177.837 177.837 176.727 1.110 RESID 377 (K): CA 58.052 58.052 56.897 1.155 RESID 377 (K): CB 34.994 34.994 32.211 2.783 RESID 377 (K): H 9.461 9.461 7.660 1.801 RESID 378 (S): N 115.056 115.056 117.088 -2.032 RESID 378 (S): HA 4.650 4.650 4.531 0.119 RESID 378 (S): C 172.026 172.026 172.609 -0.583 RESID 378 (S): CA 55.038 55.038 57.893 -2.855 RESID 378 (S): CB 62.908 62.908 62.904 0.004 RESID 378 (S): H 10.101 10.101 7.474 2.627 RESID 379 (P): HA 5.043 5.043 4.284 0.759 RESID 379 (P): C 175.422 175.422 175.628 -0.206 RESID 379 (P): CA 63.792 63.792 63.569 0.223 RESID 379 (P): CB 33.703 33.703 32.249 1.454 RESID 380 (A): N 121.498 121.498 123.855 -2.357 RESID 380 (A): HA 5.137 5.137 4.455 0.682 RESID 380 (A): C 177.313 177.313 175.744 1.569 RESID 380 (A): CA 50.661 50.661 50.311 0.350 RESID 380 (A): CB 22.118 22.118 21.679 0.439 RESID 380 (A): H 8.894 8.894 8.809 0.085 RESID 381 (I): N 120.470 120.470 124.351 -3.881 RESID 381 (I): HA 4.967 4.967 4.563 0.404 RESID 381 (I): C 175.314 175.314 175.375 -0.061 RESID 381 (I): CA 61.056 61.056 60.421 0.635 RESID 381 (I): CB 41.364 41.364 39.236 2.128 RESID 381 (I): H 9.038 9.038 8.713 0.325 RESID 382 (T): N 123.297 123.297 123.441 -0.144 RESID 382 (T): HA 5.252 5.252 5.069 0.183 RESID 382 (T): C 172.289 172.289 172.601 -0.312 RESID 382 (T): CA 60.977 60.977 60.736 0.241 RESID 382 (T): CB 71.919 71.919 71.628 0.291 RESID 382 (T): H 9.363 9.363 9.038 0.325 RESID 383 (A): N 123.340 123.340 125.764 -2.424 RESID 383 (A): HA 4.935 4.935 5.042 -0.107 RESID 383 (A): C 175.743 175.743 175.812 -0.069 RESID 383 (A): CA 51.147 51.147 50.449 0.698 RESID 383 (A): CB 22.758 22.758 22.514 0.244 RESID 383 (A): H 8.896 8.896 9.008 -0.112 RESID 384 (T): N 118.815 118.815 115.083 3.732 RESID 384 (T): HA 4.892 4.892 4.805 0.087 RESID 384 (T): C 174.098 174.098 173.831 0.267 RESID 384 (T): CA 62.310 62.310 61.048 1.262 RESID 384 (T): CB 69.263 69.263 69.577 -0.314 RESID 384 (T): H 8.968 8.968 8.457 0.511 RESID 385 (L): N 128.711 128.711 127.994 0.717 RESID 385 (L): HA 4.791 4.791 4.632 0.159 RESID 385 (L): C 176.479 176.479 175.903 0.576 RESID 385 (L): CA 53.944 53.944 54.693 -0.749 RESID 385 (L): CB 44.966 44.966 44.051 0.915 RESID 385 (L): H 8.667 8.667 9.074 -0.407 RESID 386 (E): N 124.470 124.470 126.693 -2.223 RESID 386 (E): HA 3.936 3.936 3.977 -0.041 RESID 386 (E): C 176.878 176.878 176.510 0.368 RESID 386 (E): CA 57.226 57.226 56.900 0.326 RESID 386 (E): CB 27.735 27.735 27.694 0.041 RESID 386 (E): H 9.547 9.547 9.388 0.159 RESID 387 (G): N 104.068 104.068 103.784 0.284 RESID 387 (G): C 173.993 173.993 174.000 -0.007 RESID 387 (G): CA 45.596 45.596 45.215 0.381 RESID 387 (G): H 8.578 8.578 8.180 0.398 RESID 388 (K): N 120.422 120.422 121.180 -0.758 RESID 388 (K): HA 4.701 4.701 4.642 0.059 RESID 388 (K): C 175.054 175.054 174.837 0.217 RESID 388 (K): CA 54.491 54.491 54.083 0.408 RESID 388 (K): CB 34.968 34.968 34.979 -0.011 RESID 388 (K): H 7.826 7.826 7.819 0.007 RESID 389 (N): N 122.606 122.606 122.435 0.171 RESID 389 (N): HA 4.895 4.895 5.212 -0.317 RESID 389 (N): C 174.905 174.905 174.845 0.060 RESID 389 (N): CA 53.944 53.944 53.003 0.941 RESID 389 (N): CB 39.229 39.229 39.507 -0.278 RESID 389 (N): H 8.827 8.827 8.520 0.307 RESID 390 (R): N 125.867 125.867 124.546 1.321 RESID 390 (R): HA 4.756 4.756 4.652 0.104 RESID 390 (R): C 175.224 175.224 175.074 0.150 RESID 390 (R): CA 54.491 54.491 54.705 -0.214 RESID 390 (R): CB 32.973 32.973 32.507 0.466 RESID 390 (R): H 9.220 9.220 9.112 0.108 RESID 391 (T): N 122.574 122.574 123.134 -0.560 RESID 391 (T): HA 4.289 4.289 4.348 -0.059 RESID 391 (T): C 174.010 174.010 174.354 -0.344 RESID 391 (T): CA 63.509 63.509 63.373 0.136 RESID 391 (T): CB 68.716 68.716 69.273 -0.557 RESID 391 (T): H 8.940 8.940 8.903 0.037 RESID 392 (L): N 128.647 128.647 126.578 2.069 RESID 392 (L): HA 4.339 4.339 4.402 -0.063 RESID 392 (L): C 176.670 176.670 177.022 -0.352 RESID 392 (L): CA 56.132 56.132 55.031 1.101 RESID 392 (L): CB 42.678 42.678 42.782 -0.104 RESID 392 (L): H 9.096 9.096 8.438 0.658 RESID 393 (Y): N 113.514 113.514 122.002 -8.488 RESID 393 (Y): HA 4.618 4.618 4.201 0.417 RESID 393 (Y): C 173.455 173.455 175.836 -2.381 RESID 393 (Y): CA 59.415 59.415 59.948 -0.533 RESID 393 (Y): CB 41.384 41.384 37.654 3.730 RESID 393 (Y): H 7.562 7.562 8.037 -0.475 RESID 402 (E): N 128.181 128.181 118.037 10.144 RESID 402 (E): H 8.645 8.645 7.654 0.991 RESID 403 (R): N 117.080 117.080 118.340 -1.260 RESID 403 (R): HA 4.302 4.302 4.103 0.199 RESID 403 (R): CA 58.321 58.321 56.956 1.365 RESID 403 (R): CB 31.165 31.165 28.656 2.509 RESID 403 (R): H 8.278 8.278 8.167 0.111 RESID 404 (T): N 108.390 108.390 110.103 -1.713 RESID 404 (T): HA 4.932 4.932 4.170 0.762 RESID 404 (T): H 8.301 8.301 8.377 -0.076 RESID 405 (R): N 126.639 126.639 120.417 6.222 RESID 405 (R): H 8.549 8.549 8.030 0.519 RESID 406 (P): HA 4.431 4.431 4.203 0.228 RESID 406 (P): C 178.434 178.434 178.065 0.369 RESID 406 (P): CA 65.980 65.980 65.535 0.445 RESID 406 (P): CB 31.348 31.348 31.871 -0.523 RESID 407 (N): N 114.574 114.574 116.965 -2.391 RESID 407 (N): HA 4.390 4.390 4.456 -0.066 RESID 407 (N): C 177.863 177.863 177.215 0.648 RESID 407 (N): CA 55.308 55.308 56.048 -0.740 RESID 407 (N): CB 37.530 37.530 38.324 -0.794 RESID 407 (N): H 8.481 8.481 7.769 0.712 RESID 408 (L): N 115.667 115.667 118.570 -2.903 RESID 408 (L): HA 3.861 3.861 4.099 -0.238 RESID 408 (L): C 177.708 177.708 179.253 -1.545 RESID 408 (L): CA 57.667 57.667 57.233 0.434 RESID 408 (L): CB 41.706 41.706 41.734 -0.028 RESID 408 (L): H 8.022 8.022 7.377 0.645 RESID 409 (S): N 109.209 109.209 113.899 -4.690 RESID 409 (S): HA 4.588 4.588 4.340 0.248 RESID 409 (S): C 173.870 173.870 174.896 -1.026 RESID 409 (S): CA 58.321 58.321 60.035 -1.714 RESID 409 (S): CB 63.855 63.855 63.452 0.403 RESID 409 (S): H 7.232 7.232 7.633 -0.401 RESID 410 (K): N 122.735 122.735 121.424 1.311 RESID 410 (K): HA 4.609 4.609 4.437 0.172 RESID 410 (K): C 175.946 175.946 175.660 0.286 RESID 410 (K): CA 55.463 55.463 55.222 0.241 RESID 410 (K): CB 34.422 34.422 33.224 1.198 RESID 410 (K): H 7.543 7.543 7.564 -0.021 RESID 411 (T): N 110.944 110.944 110.473 0.471 RESID 411 (T): HA 5.003 5.003 4.833 0.170 RESID 411 (T): C 176.038 176.038 176.522 -0.484 RESID 411 (T): CA 60.221 60.221 60.369 -0.148 RESID 411 (T): CB 70.956 70.956 71.085 -0.129 RESID 411 (T): H 8.980 8.980 7.987 0.993 RESID 412 (L): N 118.076 118.076 121.215 -3.139 RESID 412 (L): HA 3.961 3.961 3.971 -0.010 RESID 412 (L): C 179.227 179.227 178.908 0.319 RESID 412 (L): CA 58.321 58.321 58.454 -0.133 RESID 412 (L): CB 39.914 39.914 41.537 -1.623 RESID 412 (L): H 8.434 8.434 9.184 -0.750 RESID 413 (K): N 116.373 116.373 120.153 -3.780 RESID 413 (K): HA 4.285 4.285 3.867 0.418 RESID 413 (K): C 181.338 181.338 178.805 2.533 RESID 413 (K): CA 58.868 58.868 58.927 -0.059 RESID 413 (K): CB 32.606 32.606 31.857 0.749 RESID 413 (K): H 8.171 8.171 7.758 0.413 RESID 414 (E): N 123.731 123.731 118.033 5.698 RESID 414 (E): HA 4.072 4.072 4.085 -0.013 RESID 414 (E): C 179.202 179.202 179.266 -0.064 RESID 414 (E): CA 58.868 58.868 58.582 0.286 RESID 414 (E): CB 29.566 29.566 29.489 0.076 RESID 414 (E): H 8.326 8.326 7.852 0.474 RESID 415 (L): N 119.008 119.008 116.093 2.915 RESID 415 (L): HA 4.218 4.218 4.218 0.000 RESID 415 (L): C 176.505 176.505 177.188 -0.683 RESID 415 (L): CA 55.822 55.822 55.186 0.636 RESID 415 (L): CB 43.012 43.012 42.290 0.722 RESID 415 (L): H 7.993 7.993 8.002 -0.009 RESID 416 (G): N 105.578 105.578 105.906 -0.328 RESID 416 (G): C 174.505 174.505 174.764 -0.259 RESID 416 (G): CA 45.191 45.191 44.907 0.284 RESID 416 (G): H 7.880 7.880 7.458 0.422 RESID 417 (L): N 119.201 119.201 121.086 -1.885 RESID 417 (L): HA 4.599 4.599 5.196 -0.597 RESID 417 (L): C 176.208 176.208 176.346 -0.138 RESID 417 (L): CA 54.815 54.815 54.601 0.214 RESID 417 (L): CB 41.867 41.867 42.662 -0.795 RESID 417 (L): H 7.466 7.466 8.127 -0.661 RESID 418 (V): N 112.871 112.871 121.149 -8.278 RESID 418 (V): HA 4.782 4.782 4.166 0.616 RESID 418 (V): C 174.804 174.804 174.473 0.331 RESID 418 (V): CA 59.070 59.070 58.867 0.203 RESID 418 (V): CB 35.557 35.557 36.133 -0.576 RESID 418 (V): H 8.003 8.003 8.931 -0.928 RESID 419 (D): N 119.972 119.972 121.601 -1.629 RESID 419 (D): HA 3.593 3.593 5.125 -1.532 RESID 419 (D): C 177.545 177.545 177.020 0.525 RESID 419 (D): CA 56.419 56.419 54.890 1.529 RESID 419 (D): CB 42.035 42.035 40.855 1.180 RESID 419 (D): H 8.250 8.250 8.508 -0.258 RESID 420 (G): N 116.020 116.020 113.089 2.931 RESID 420 (G): C 173.763 173.763 173.725 0.038 RESID 420 (G): CA 45.354 45.354 44.805 0.549 RESID 420 (G): H 8.704 8.704 8.836 -0.132 RESID 421 (Q): N 121.514 121.514 121.095 0.419 RESID 421 (Q): HA 4.048 4.048 4.437 -0.389 RESID 421 (Q): C 175.023 175.023 174.733 0.290 RESID 421 (Q): CA 56.709 56.709 55.262 1.447 RESID 421 (Q): CB 29.511 29.511 30.444 -0.933 RESID 421 (Q): H 7.867 7.867 7.570 0.297 RESID 422 (E): N 123.859 123.859 123.383 0.476 RESID 422 (E): HA 5.186 5.186 5.454 -0.268 RESID 422 (E): C 176.877 176.877 175.862 1.015 RESID 422 (E): CA 55.786 55.786 54.809 0.977 RESID 422 (E): CB 31.509 31.509 32.188 -0.679 RESID 422 (E): H 8.568 8.568 8.513 0.055 RESID 423 (L): N 125.867 125.867 124.647 1.220 RESID 423 (L): HA 5.080 5.080 4.616 0.464 RESID 423 (L): C 174.470 174.470 175.302 -0.832 RESID 423 (L): CA 53.686 53.686 53.692 -0.006 RESID 423 (L): CB 44.966 44.966 45.197 -0.231 RESID 423 (L): H 9.313 9.313 9.034 0.279 RESID 424 (A): N 126.044 126.044 125.804 0.240 RESID 424 (A): HA 5.206 5.206 5.181 0.025 RESID 424 (A): C 176.786 176.786 176.049 0.737 RESID 424 (A): CA 51.049 51.049 50.331 0.718 RESID 424 (A): CB 20.453 20.453 20.466 -0.013 RESID 424 (A): H 8.918 8.918 8.718 0.200 RESID 425 (V): N 124.759 124.759 119.361 5.398 RESID 425 (V): HA 5.344 5.344 5.562 -0.218 RESID 425 (V): C 173.757 173.757 174.195 -0.438 RESID 425 (V): CA 60.886 60.886 58.855 2.031 RESID 425 (V): CB 34.908 34.908 34.639 0.269 RESID 425 (V): H 9.357 9.357 9.097 0.260 RESID 426 (A): N 129.353 129.353 126.771 2.582 RESID 426 (A): HA 5.045 5.045 4.910 0.135 RESID 426 (A): C 175.938 175.938 175.323 0.615 RESID 426 (A): CA 50.133 50.133 49.697 0.436 RESID 426 (A): CB 22.758 22.758 22.725 0.033 RESID 426 (A): H 8.502 8.502 8.870 -0.368 RESID 427 (D): N 120.165 120.165 121.473 -1.308 RESID 427 (D): HA 5.100 5.100 5.099 0.001 RESID 427 (D): C 176.669 176.669 176.944 -0.275 RESID 427 (D): CA 54.491 54.491 52.324 2.167 RESID 427 (D): CB 46.891 46.891 44.488 2.403 RESID 427 (D): H 8.906 8.906 8.079 0.827 RESID 428 (V): N 119.201 119.201 117.431 1.770 RESID 428 (V): HA 4.153 4.153 4.101 0.052 RESID 428 (V): C 177.085 177.085 176.829 0.256 RESID 428 (V): CA 63.992 63.992 64.543 -0.551 RESID 428 (V): CB 31.772 31.772 31.611 0.161 RESID 428 (V): H 8.114 8.114 8.577 -0.463 RESID 429 (T): N 110.173 110.173 111.183 -1.010 RESID 429 (T): HA 4.235 4.235 4.510 -0.275 RESID 429 (T): C 174.905 174.905 174.947 -0.042 RESID 429 (T): CA 63.533 63.533 62.557 0.976 RESID 429 (T): CB 70.613 70.613 69.626 0.987 RESID 429 (T): H 7.899 7.899 8.845 -0.947 RESID 430 (T): N 116.438 116.438 119.274 -2.836 RESID 430 (T): HA 5.132 5.132 4.779 0.353 RESID 430 (T): C 173.160 173.160 172.323 0.837 RESID 430 (T): CA 57.863 57.863 59.475 -1.612 RESID 430 (T): CB 71.050 71.050 71.086 -0.036 RESID 430 (T): H 7.810 7.810 8.044 -0.234 RESID 431 (P): HA 4.582 4.582 4.495 0.087 RESID 431 (P): CA 64.086 64.086 63.050 1.036 RESID 431 (P): CB 31.995 31.995 31.993 0.002 RESID 432 (Q): N 117.241 117.241 119.582 -2.341 RESID 432 (Q): HA 4.618 4.618 4.424 0.194 RESID 432 (Q): C 175.653 175.653 175.141 0.512 RESID 432 (Q): CA 54.491 54.491 55.036 -0.545 RESID 432 (Q): CB 30.799 30.799 30.082 0.716 RESID 432 (Q): H 7.786 7.786 7.800 -0.014 RESID 433 (T): N 119.651 119.651 122.186 -2.535 RESID 433 (T): HA 4.440 4.440 4.850 -0.410 RESID 433 (T): C 173.939 173.939 174.404 -0.465 RESID 433 (T): CA 63.792 63.792 62.598 1.194 RESID 433 (T): CB 70.357 70.357 69.206 1.151 RESID 433 (T): H 8.460 8.460 8.493 -0.033 RESID 434 (V): N 128.068 128.068 127.891 0.177 RESID 434 (V): HA 4.153 4.153 4.306 -0.153 RESID 434 (V): C 174.083 174.083 174.237 -0.154 RESID 434 (V): CA 61.827 61.827 61.101 0.726 RESID 434 (V): CB 33.937 33.937 33.962 -0.025 RESID 434 (V): H 9.275 9.275 9.242 0.033 RESID 435 (L): N 125.755 125.755 125.339 0.416 RESID 435 (L): HA 5.304 5.304 5.354 -0.050 RESID 435 (L): C 176.455 176.455 176.135 0.320 RESID 435 (L): CA 53.396 53.396 53.200 0.196 RESID 435 (L): CB 44.023 44.023 43.188 0.835 RESID 435 (L): H 8.169 8.169 8.642 -0.473 RESID 436 (F): N 120.743 120.743 122.541 -1.798 RESID 436 (F): HA 5.314 5.314 5.480 -0.166 RESID 436 (F): C 174.788 174.788 175.185 -0.397 RESID 436 (F): CA 56.327 56.327 56.383 -0.056 RESID 436 (F): CB 43.330 43.330 42.990 0.340 RESID 436 (F): H 9.222 9.222 9.569 -0.347 RESID 437 (K): N 123.120 123.120 122.818 0.302 RESID 437 (K): HA 4.708 4.708 5.021 -0.313 RESID 437 (K): C 174.606 174.606 175.404 -0.798 RESID 437 (K): CA 55.139 55.139 55.509 -0.370 RESID 437 (K): CB 34.269 34.269 34.615 -0.346 RESID 437 (K): H 8.908 8.908 9.282 -0.374 RESID 438 (L): N 128.422 128.422 124.813 3.609 RESID 438 (L): HA 4.480 4.480 4.833 -0.353 RESID 438 (L): C 175.327 175.327 175.592 -0.265 RESID 438 (L): CA 55.139 55.139 53.699 1.440 RESID 438 (L): CB 43.976 43.976 41.894 2.082 RESID 438 (L): H 8.755 8.755 8.566 0.189 RESID 439 (H): N 123.859 123.859 123.348 0.511 RESID 439 (H): HA 5.180 5.180 4.898 0.282 RESID 439 (H): C 174.297 174.297 173.792 0.505 RESID 439 (H): CA 53.396 53.396 54.170 -0.774 RESID 439 (H): CB 30.786 30.786 32.119 -1.333 RESID 439 (H): H 8.891 8.891 8.662 0.229 RESID 440 (F): N 123.544 123.544 124.034 -0.490 RESID 440 (F): HA 6.231 6.231 5.852 0.379 RESID 440 (F): C 178.229 178.229 177.007 1.222 RESID 440 (F): CA 53.690 53.690 56.679 -2.989 RESID 440 (F): CB 39.477 39.477 40.961 -1.484 RESID 440 (F): H 8.896 8.896 8.879 0.017 RESID 441 (T): N 114.382 114.382 116.184 -1.802 RESID 441 (T): HA 4.617 4.617 4.738 -0.121 RESID 441 (T): C 173.867 173.867 173.935 -0.068 RESID 441 (T): CA 61.327 61.327 61.084 0.242 RESID 441 (T): CB 69.561 69.561 69.986 -0.424 RESID 441 (T): H 7.973 7.973 8.561 -0.588 N HA C CA CB H RESID 348 (Q): 1.435 0.006 -0.527 0.027 0.770 -0.017 RESID 349 (L): 3.836 0.059 0.009 0.632 0.277 0.910 RESID 350 (P): ----- -0.032 0.880 0.144 0.395 ----- RESID 351 (Q): 0.043 0.050 0.401 2.134 -0.057 -0.375 RESID 352 (N): 3.532 0.403 0.452 1.554 0.013 0.320 RESID 353 (I): 4.017 -0.094 0.015 0.423 -0.548 0.108 RESID 354 (Q): -1.209 0.379 -0.642 -0.475 0.452 -0.179 RESID 355 (F): -2.683 -0.014 0.331 0.345 2.495 -0.727 RESID 356 (S): -2.001 -0.141 0.762 0.669 0.930 -0.024 RESID 357 (P): ----- -0.572 -1.558 -0.947 -0.507 ----- RESID 358 (S): -4.042 -0.088 0.210 0.482 1.340 -0.623 RESID 359 (A): 1.955 -0.120 1.206 0.740 -0.662 -0.144 RESID 360 (K): -1.774 -0.079 2.032 -0.263 -0.631 0.240 RESID 361 (L): 0.257 -0.125 0.400 0.251 -1.219 0.076 RESID 362 (Q): -1.182 -0.245 -1.837 -0.811 1.273 1.173 RESID 363 (E): -2.624 0.068 0.661 0.320 0.880 -0.627 RESID 364 (V): 0.505 -0.159 -0.885 -0.677 -0.339 -0.231 RESID 365 (L): 1.192 0.059 0.234 0.597 0.084 -0.499 RESID 366 (D): -0.038 -0.030 -0.856 -0.207 -1.060 0.639 RESID 367 (Y): 0.964 -0.057 0.514 1.117 0.077 -0.427 RESID 368 (L): -0.730 -0.046 0.176 0.280 -0.247 0.271 RESID 369 (T): -2.568 0.134 2.407 0.216 0.089 0.149 RESID 370 (N): -0.841 -0.123 2.248 1.331 -1.752 0.018 RESID 371 (S): -0.709 -0.157 0.185 -1.405 0.209 -0.756 RESID 372 (A): 6.208 -0.251 -0.734 0.338 0.102 0.707 RESID 373 (S): -3.569 -0.068 -0.973 -0.714 0.070 -0.140 RESID 374 (L): 0.179 -0.198 -1.212 1.536 3.271 -0.507 RESID 375 (Q): -0.455 -0.134 -0.742 -1.384 0.197 0.061 RESID 376 (M): 0.423 -0.441 -0.452 1.044 -0.181 0.141 RESID 377 (K): 2.676 0.136 1.110 1.155 2.783 1.801 RESID 378 (S): -2.032 0.119 -0.583 -2.855 0.004 2.627 RESID 379 (P): ----- 0.759 -0.206 0.223 1.454 ----- RESID 380 (A): -2.357 0.682 1.569 0.350 0.439 0.085 RESID 381 (I): -3.881 0.404 -0.061 0.635 2.128 0.325 RESID 382 (T): -0.144 0.183 -0.312 0.241 0.291 0.325 RESID 383 (A): -2.424 -0.107 -0.069 0.698 0.244 -0.112 RESID 384 (T): 3.732 0.087 0.267 1.262 -0.314 0.511 RESID 385 (L): 0.717 0.159 0.576 -0.749 0.915 -0.407 RESID 386 (E): -2.223 -0.041 0.368 0.326 0.041 0.159 RESID 387 (G): 0.284 ----- -0.007 0.381 ----- 0.398 RESID 388 (K): -0.758 0.059 0.217 0.408 -0.011 0.007 RESID 389 (N): 0.171 -0.317 0.060 0.941 -0.278 0.307 RESID 390 (R): 1.321 0.104 0.150 -0.214 0.466 0.108 RESID 391 (T): -0.560 -0.059 -0.344 0.136 -0.557 0.037 RESID 392 (L): 2.069 -0.063 -0.352 1.101 -0.104 0.658 RESID 393 (Y): -8.488 0.417 -2.381 -0.533 3.730 -0.475 RESID 402 (E): 10.144 ----- ----- ----- ----- 0.991 RESID 403 (R): -1.260 0.199 ----- 1.365 2.509 0.111 RESID 404 (T): -1.713 0.762 ----- ----- ----- -0.076 RESID 405 (R): 6.222 ----- ----- ----- ----- 0.519 RESID 406 (P): ----- 0.228 0.369 0.445 -0.523 ----- RESID 407 (N): -2.391 -0.066 0.648 -0.740 -0.794 0.712 RESID 408 (L): -2.903 -0.238 -1.545 0.434 -0.028 0.645 RESID 409 (S): -4.690 0.248 -1.026 -1.714 0.403 -0.401 RESID 410 (K): 1.311 0.172 0.286 0.241 1.198 -0.021 RESID 411 (T): 0.471 0.170 -0.484 -0.148 -0.129 0.993 RESID 412 (L): -3.139 -0.010 0.319 -0.133 -1.623 -0.750 RESID 413 (K): -3.780 0.418 2.533 -0.059 0.749 0.413 RESID 414 (E): 5.698 -0.013 -0.064 0.286 0.076 0.474 RESID 415 (L): 2.915 0.000 -0.683 0.636 0.722 -0.009 RESID 416 (G): -0.328 ----- -0.259 0.284 ----- 0.422 RESID 417 (L): -1.885 -0.597 -0.138 0.214 -0.795 -0.661 RESID 418 (V): -8.278 0.616 0.331 0.203 -0.576 -0.928 RESID 419 (D): -1.629 -1.532 0.525 1.529 1.180 -0.258 RESID 420 (G): 2.931 ----- 0.038 0.549 ----- -0.132 RESID 421 (Q): 0.419 -0.389 0.290 1.447 -0.933 0.297 RESID 422 (E): 0.476 -0.268 1.015 0.977 -0.679 0.055 RESID 423 (L): 1.220 0.464 -0.832 -0.006 -0.231 0.279 RESID 424 (A): 0.240 0.025 0.737 0.718 -0.013 0.200 RESID 425 (V): 5.398 -0.218 -0.438 2.031 0.269 0.260 RESID 426 (A): 2.582 0.135 0.615 0.436 0.033 -0.368 RESID 427 (D): -1.308 0.001 -0.275 2.167 2.403 0.827 RESID 428 (V): 1.770 0.052 0.256 -0.551 0.161 -0.463 RESID 429 (T): -1.010 -0.275 -0.042 0.976 0.987 -0.947 RESID 430 (T): -2.836 0.353 0.837 -1.612 -0.036 -0.234 RESID 431 (P): ----- 0.087 ----- 1.036 0.002 ----- RESID 432 (Q): -2.341 0.194 0.512 -0.545 0.716 -0.014 RESID 433 (T): -2.535 -0.410 -0.465 1.194 1.151 -0.033 RESID 434 (V): 0.177 -0.153 -0.154 0.726 -0.025 0.033 RESID 435 (L): 0.416 -0.050 0.320 0.196 0.835 -0.473 RESID 436 (F): -1.798 -0.166 -0.397 -0.056 0.340 -0.347 RESID 437 (K): 0.302 -0.313 -0.798 -0.370 -0.346 -0.374 RESID 438 (L): 3.609 -0.353 -0.265 1.440 2.082 0.189 RESID 439 (H): 0.511 0.282 0.505 -0.774 -1.333 0.229 RESID 440 (F): -0.490 0.379 1.222 -2.989 -1.484 0.017 RESID 441 (T): -1.802 -0.121 -0.068 0.242 -0.424 -0.588 DATA CS_STAT_INFO N RMS: 2.951 ppm Count: 81 Average Difference: 0.137 +/- 2.966 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 88 Average Difference: -0.024 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 82 Average Difference: -0.067 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 84 Average Difference: -0.256 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 1.085 ppm Count: 81 Average Difference: -0.273 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 81 Average Difference: -0.080 +/- 0.576 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.736 -0.166 RESID 347 (S): C 174.335 174.335 173.448 0.887 RESID 347 (S): CA 58.350 58.350 57.738 0.612 RESID 347 (S): CB 63.999 63.999 66.183 -2.184 RESID 348 (Q): N 122.478 122.478 123.369 -0.891 RESID 348 (Q): HA 4.430 4.430 4.382 0.048 RESID 348 (Q): C 175.651 175.651 175.660 -0.009 RESID 348 (Q): CA 55.743 55.743 56.233 -0.489 RESID 348 (Q): CB 29.750 29.750 29.387 0.362 RESID 348 (Q): H 8.532 8.532 8.657 -0.125 RESID 349 (L): N 125.369 125.369 122.122 3.247 RESID 349 (L): HA 4.634 4.634 4.665 -0.031 RESID 349 (L): C 175.324 175.324 174.751 0.573 RESID 349 (L): CA 53.197 53.197 52.702 0.495 RESID 349 (L): CB 41.867 41.867 41.397 0.470 RESID 349 (L): H 8.403 8.403 7.594 0.809 RESID 350 (P): HA 4.360 4.360 4.539 -0.179 RESID 350 (P): C 176.639 176.639 175.787 0.852 RESID 350 (P): CA 62.748 62.748 62.704 0.044 RESID 350 (P): CB 32.319 32.319 32.231 0.088 RESID 351 (Q): N 121.707 121.707 123.357 -1.650 RESID 351 (Q): HA 4.428 4.428 4.325 0.103 RESID 351 (Q): C 175.898 175.898 175.033 0.865 RESID 351 (Q): CA 55.678 55.678 55.065 0.613 RESID 351 (Q): CB 30.054 30.054 30.434 -0.380 RESID 351 (Q): H 8.255 8.255 8.560 -0.305 RESID 352 (N): N 123.275 123.275 119.621 3.654 RESID 352 (N): HA 5.470 5.470 5.752 -0.282 RESID 352 (N): C 175.324 175.324 175.245 0.079 RESID 352 (N): CA 54.009 54.009 52.159 1.850 RESID 352 (N): CB 40.414 40.414 40.251 0.164 RESID 352 (N): H 8.860 8.860 8.508 0.352 RESID 353 (I): N 119.104 119.104 115.751 3.353 RESID 353 (I): HA 4.625 4.625 4.665 -0.040 RESID 353 (I): C 173.669 173.669 174.442 -0.773 RESID 353 (I): CA 60.201 60.201 59.933 0.268 RESID 353 (I): CB 41.404 41.404 42.066 -0.662 RESID 353 (I): H 8.808 8.808 8.815 -0.007 RESID 354 (Q): N 122.671 122.671 126.161 -3.490 RESID 354 (Q): HA 5.586 5.586 4.999 0.587 RESID 354 (Q): C 174.274 174.274 174.362 -0.088 RESID 354 (Q): CA 54.491 54.491 55.047 -0.556 RESID 354 (Q): CB 31.120 31.120 29.897 1.223 RESID 354 (Q): H 8.021 8.021 8.490 -0.469 RESID 355 (F): N 120.679 120.679 125.088 -4.409 RESID 355 (F): HA 4.635 4.635 4.695 -0.060 RESID 355 (F): C 174.715 174.715 173.678 1.037 RESID 355 (F): CA 57.226 57.226 56.454 0.772 RESID 355 (F): CB 45.969 45.969 43.023 2.946 RESID 355 (F): H 8.403 8.403 9.041 -0.638 RESID 356 (S): N 116.116 116.116 117.599 -1.483 RESID 356 (S): HA 5.020 5.020 5.223 -0.203 RESID 356 (S): C 174.917 174.917 174.220 0.697 RESID 356 (S): CA 56.110 56.110 55.834 0.276 RESID 356 (S): CB 63.879 63.879 63.005 0.874 RESID 356 (S): H 8.757 8.757 8.680 0.077 RESID 357 (P): HA 3.776 3.776 4.128 -0.352 RESID 357 (P): C 176.155 176.155 177.489 -1.334 RESID 357 (P): CA 64.886 64.886 65.204 -0.318 RESID 357 (P): CB 31.222 31.222 31.579 -0.357 RESID 358 (S): N 107.859 107.859 111.328 -3.469 RESID 358 (S): HA 4.388 4.388 4.432 -0.044 RESID 358 (S): C 173.972 173.972 173.990 -0.018 RESID 358 (S): CA 57.728 57.728 58.792 -1.064 RESID 358 (S): CB 63.879 63.879 62.883 0.996 RESID 358 (S): H 7.636 7.636 8.274 -0.638 RESID 359 (A): N 126.012 126.012 125.830 0.182 RESID 359 (A): HA 4.320 4.320 4.599 -0.279 RESID 359 (A): C 177.288 177.288 176.185 1.103 RESID 359 (A): CA 52.849 52.849 52.144 0.705 RESID 359 (A): CB 19.372 19.372 20.467 -1.095 RESID 359 (A): H 7.937 7.937 8.104 -0.167 RESID 360 (K): N 119.699 119.699 121.479 -1.780 RESID 360 (K): HA 4.751 4.751 4.868 -0.117 RESID 360 (K): C 179.638 179.638 177.547 2.091 RESID 360 (K): CA 54.815 54.815 54.310 0.505 RESID 360 (K): CB 33.127 33.127 33.601 -0.474 RESID 360 (K): H 8.523 8.523 9.190 -0.667 RESID 361 (L): N 123.297 123.297 122.835 0.462 RESID 361 (L): HA 3.828 3.828 3.972 -0.144 RESID 361 (L): C 178.714 178.714 178.088 0.626 RESID 361 (L): CA 58.321 58.321 58.026 0.294 RESID 361 (L): CB 40.240 40.240 41.881 -1.641 RESID 361 (L): H 8.383 8.383 8.284 0.099 RESID 362 (Q): N 117.900 117.900 118.110 -0.210 RESID 362 (Q): HA 3.621 3.621 4.000 -0.379 RESID 362 (Q): C 176.370 176.370 177.985 -1.615 RESID 362 (Q): CA 58.547 58.547 59.224 -0.677 RESID 362 (Q): CB 29.442 29.442 28.492 0.950 RESID 362 (Q): H 8.766 8.766 7.936 0.830 RESID 363 (E): N 116.341 116.341 119.652 -3.311 RESID 363 (E): HA 4.201 4.201 4.275 -0.074 RESID 363 (E): C 180.135 180.135 179.211 0.924 RESID 363 (E): CA 59.669 59.669 58.978 0.690 RESID 363 (E): CB 29.870 29.870 29.612 0.258 RESID 363 (E): H 7.783 7.783 7.597 0.186 RESID 364 (V): N 120.647 120.647 119.707 0.940 RESID 364 (V): HA 3.421 3.421 3.490 -0.069 RESID 364 (V): C 177.380 177.380 177.701 -0.321 RESID 364 (V): CA 65.433 65.433 66.130 -0.697 RESID 364 (V): CB 30.964 30.964 31.211 -0.247 RESID 364 (V): H 7.224 7.224 7.224 0.000 RESID 365 (L): N 120.743 120.743 119.807 0.936 RESID 365 (L): HA 3.916 3.916 3.800 0.116 RESID 365 (L): C 178.974 178.974 178.756 0.218 RESID 365 (L): CA 58.612 58.612 57.942 0.670 RESID 365 (L): CB 41.425 41.425 41.233 0.192 RESID 365 (L): H 7.517 7.517 7.335 0.182 RESID 366 (D): N 119.329 119.329 119.334 -0.005 RESID 366 (D): HA 4.306 4.306 4.544 -0.238 RESID 366 (D): C 177.992 177.992 179.454 -1.462 RESID 366 (D): CA 57.405 57.405 57.617 -0.212 RESID 366 (D): CB 40.265 40.265 40.945 -0.680 RESID 366 (D): H 8.805 8.805 7.782 1.024 RESID 367 (Y): N 121.643 121.643 121.101 0.542 RESID 367 (Y): HA 4.305 4.305 4.306 -0.001 RESID 367 (Y): C 177.701 177.701 177.058 0.643 RESID 367 (Y): CA 61.777 61.777 60.504 1.274 RESID 367 (Y): CB 38.801 38.801 38.811 -0.010 RESID 367 (Y): H 7.718 7.718 8.005 -0.287 RESID 368 (L): N 118.414 118.414 119.154 -0.740 RESID 368 (L): HA 3.910 3.910 3.944 -0.034 RESID 368 (L): C 178.019 178.019 177.721 0.298 RESID 368 (L): CA 57.773 57.773 57.390 0.383 RESID 368 (L): CB 42.032 42.032 42.266 -0.234 RESID 368 (L): H 8.060 8.060 7.715 0.345 RESID 369 (T): N 106.606 106.606 109.270 -2.664 RESID 369 (T): HA 4.507 4.507 4.322 0.185 RESID 369 (T): C 176.576 176.576 173.551 3.025 RESID 369 (T): CA 63.245 63.245 63.201 0.044 RESID 369 (T): CB 70.517 70.517 70.047 0.470 RESID 369 (T): H 8.017 8.017 7.631 0.386 RESID 370 (N): N 118.847 118.847 119.639 -0.792 RESID 370 (N): HA 4.846 4.846 4.795 0.051 RESID 370 (N): C 176.455 176.455 175.216 1.239 RESID 370 (N): CA 53.944 53.944 52.291 1.653 RESID 370 (N): CB 39.718 39.718 40.771 -1.053 RESID 370 (N): H 8.149 8.149 8.341 -0.192 RESID 371 (S): N 116.888 116.888 120.336 -3.448 RESID 371 (S): HA 4.375 4.375 4.505 -0.130 RESID 371 (S): C 176.257 176.257 174.870 1.387 RESID 371 (S): CA 59.603 59.603 60.988 -1.385 RESID 371 (S): CB 63.792 63.792 63.444 0.348 RESID 371 (S): H 7.889 7.889 8.761 -0.872 RESID 372 (A): N 128.743 128.743 121.749 6.994 RESID 372 (A): HA 4.228 4.228 4.292 -0.064 RESID 372 (A): C 178.538 178.538 179.843 -1.305 RESID 372 (A): CA 54.491 54.491 53.877 0.614 RESID 372 (A): CB 18.772 18.772 18.661 0.111 RESID 372 (A): H 8.836 8.836 8.247 0.589 RESID 373 (S): N 110.751 110.751 114.449 -3.698 RESID 373 (S): HA 4.426 4.426 4.414 0.012 RESID 373 (S): C 174.548 174.548 175.360 -0.812 RESID 373 (S): CA 59.415 59.415 60.368 -0.953 RESID 373 (S): CB 63.394 63.394 63.614 -0.220 RESID 373 (S): H 8.069 8.069 8.992 -0.923 RESID 374 (L): N 122.012 122.012 120.755 1.257 RESID 374 (L): HA 4.465 4.465 4.495 -0.030 RESID 374 (L): C 175.716 175.716 176.567 -0.851 RESID 374 (L): CA 56.132 56.132 53.554 2.578 RESID 374 (L): CB 44.295 44.295 42.038 2.257 RESID 374 (L): H 7.547 7.547 7.572 -0.025 RESID 375 (Q): N 116.052 116.052 118.756 -2.704 RESID 375 (Q): HA 4.003 4.003 3.960 0.043 RESID 375 (Q): C 175.498 175.498 178.025 -2.527 RESID 375 (Q): CA 56.434 56.434 59.124 -2.690 RESID 375 (Q): CB 27.948 27.948 28.719 -0.771 RESID 375 (Q): H 8.060 8.060 7.809 0.251 RESID 376 (M): N 117.691 117.691 113.010 4.681 RESID 376 (M): HA 4.283 4.283 4.743 -0.460 RESID 376 (M): C 175.843 175.843 176.545 -0.702 RESID 376 (M): CA 57.728 57.728 56.948 0.780 RESID 376 (M): CB 33.451 33.451 33.334 0.117 RESID 376 (M): H 8.211 8.211 7.975 0.236 RESID 377 (K): N 122.028 122.028 120.674 1.354 RESID 377 (K): HA 4.414 4.414 4.286 0.128 RESID 377 (K): C 177.837 177.837 176.393 1.444 RESID 377 (K): CA 58.052 58.052 56.445 1.607 RESID 377 (K): CB 34.994 34.994 32.150 2.844 RESID 377 (K): H 9.461 9.461 8.204 1.257 RESID 378 (S): N 115.056 115.056 116.972 -1.916 RESID 378 (S): HA 4.650 4.650 4.439 0.211 RESID 378 (S): C 172.026 172.026 173.419 -1.393 RESID 378 (S): CA 55.038 55.038 56.603 -1.565 RESID 378 (S): CB 62.908 62.908 62.932 -0.024 RESID 378 (S): H 10.101 10.101 7.315 2.786 RESID 379 (P): HA 5.043 5.043 4.338 0.705 RESID 379 (P): C 175.422 175.422 175.585 -0.163 RESID 379 (P): CA 63.792 63.792 63.371 0.421 RESID 379 (P): CB 33.703 33.703 32.155 1.548 RESID 380 (A): N 121.498 121.498 124.422 -2.924 RESID 380 (A): HA 5.137 5.137 4.478 0.659 RESID 380 (A): C 177.313 177.313 175.499 1.814 RESID 380 (A): CA 50.661 50.661 50.292 0.369 RESID 380 (A): CB 22.118 22.118 21.693 0.425 RESID 380 (A): H 8.894 8.894 8.713 0.181 RESID 381 (I): N 120.470 120.470 119.558 0.912 RESID 381 (I): HA 4.967 4.967 5.435 -0.468 RESID 381 (I): C 175.314 175.314 175.001 0.313 RESID 381 (I): CA 61.056 61.056 59.301 1.755 RESID 381 (I): CB 41.364 41.364 40.774 0.590 RESID 381 (I): H 9.038 9.038 8.549 0.489 RESID 382 (T): N 123.297 123.297 121.221 2.076 RESID 382 (T): HA 5.252 5.252 4.846 0.406 RESID 382 (T): C 172.289 172.289 172.568 -0.279 RESID 382 (T): CA 60.977 60.977 61.247 -0.270 RESID 382 (T): CB 71.919 71.919 72.421 -0.502 RESID 382 (T): H 9.363 9.363 8.641 0.722 RESID 383 (A): N 123.340 123.340 126.582 -3.242 RESID 383 (A): HA 4.935 4.935 5.029 -0.094 RESID 383 (A): C 175.743 175.743 175.672 0.071 RESID 383 (A): CA 51.147 51.147 50.842 0.305 RESID 383 (A): CB 22.758 22.758 22.499 0.259 RESID 383 (A): H 8.896 8.896 8.273 0.623 RESID 384 (T): N 118.815 118.815 115.973 2.842 RESID 384 (T): HA 4.892 4.892 5.190 -0.298 RESID 384 (T): C 174.098 174.098 174.027 0.071 RESID 384 (T): CA 62.310 62.310 60.969 1.341 RESID 384 (T): CB 69.263 69.263 69.397 -0.134 RESID 384 (T): H 8.968 8.968 8.447 0.521 RESID 385 (L): N 128.711 128.711 126.605 2.106 RESID 385 (L): HA 4.791 4.791 4.744 0.047 RESID 385 (L): C 176.479 176.479 176.292 0.187 RESID 385 (L): CA 53.944 53.944 53.939 0.005 RESID 385 (L): CB 44.966 44.966 45.779 -0.813 RESID 385 (L): H 8.667 8.667 9.017 -0.350 RESID 386 (E): N 124.470 124.470 126.562 -2.092 RESID 386 (E): HA 3.936 3.936 3.919 0.017 RESID 386 (E): C 176.878 176.878 176.323 0.555 RESID 386 (E): CA 57.226 57.226 56.530 0.696 RESID 386 (E): CB 27.735 27.735 29.153 -1.418 RESID 386 (E): H 9.547 9.547 9.306 0.241 RESID 387 (G): N 104.068 104.068 104.542 -0.474 RESID 387 (G): C 173.993 173.993 173.680 0.313 RESID 387 (G): CA 45.596 45.596 44.948 0.648 RESID 387 (G): H 8.578 8.578 8.324 0.254 RESID 388 (K): N 120.422 120.422 121.318 -0.896 RESID 388 (K): HA 4.701 4.701 4.564 0.137 RESID 388 (K): C 175.054 175.054 175.050 0.004 RESID 388 (K): CA 54.491 54.491 54.761 -0.271 RESID 388 (K): CB 34.968 34.968 34.623 0.345 RESID 388 (K): H 7.826 7.826 7.769 0.057 RESID 389 (N): N 122.606 122.606 122.617 -0.011 RESID 389 (N): HA 4.895 4.895 5.016 -0.121 RESID 389 (N): C 174.905 174.905 174.755 0.150 RESID 389 (N): CA 53.944 53.944 53.513 0.431 RESID 389 (N): CB 39.229 39.229 39.244 -0.015 RESID 389 (N): H 8.827 8.827 8.718 0.109 RESID 390 (R): N 125.867 125.867 126.024 -0.157 RESID 390 (R): HA 4.756 4.756 4.687 0.069 RESID 390 (R): C 175.224 175.224 175.632 -0.408 RESID 390 (R): CA 54.491 54.491 54.913 -0.422 RESID 390 (R): CB 32.973 32.973 33.081 -0.108 RESID 390 (R): H 9.220 9.220 9.082 0.138 RESID 391 (T): N 122.574 122.574 123.546 -0.972 RESID 391 (T): HA 4.289 4.289 4.621 -0.332 RESID 391 (T): C 174.010 174.010 173.927 0.083 RESID 391 (T): CA 63.509 63.509 63.981 -0.472 RESID 391 (T): CB 68.716 68.716 69.089 -0.373 RESID 391 (T): H 8.940 8.940 8.471 0.469 RESID 392 (L): N 128.647 128.647 126.407 2.240 RESID 392 (L): HA 4.339 4.339 4.585 -0.246 RESID 392 (L): C 176.670 176.670 176.502 0.168 RESID 392 (L): CA 56.132 56.132 56.329 -0.197 RESID 392 (L): CB 42.678 42.678 43.353 -0.675 RESID 392 (L): H 9.096 9.096 8.629 0.467 RESID 393 (Y): N 113.514 113.514 115.550 -2.036 RESID 393 (Y): HA 4.618 4.618 4.613 0.005 RESID 393 (Y): C 173.455 173.455 173.906 -0.451 RESID 393 (Y): CA 59.415 59.415 59.174 0.241 RESID 393 (Y): CB 41.384 41.384 42.309 -0.924 RESID 393 (Y): H 7.562 7.562 7.632 -0.070 RESID 402 (E): N 128.181 128.181 119.138 9.043 RESID 402 (E): H 8.645 8.645 8.706 -0.061 RESID 403 (R): N 117.080 117.080 117.547 -0.467 RESID 403 (R): HA 4.302 4.302 4.350 -0.048 RESID 403 (R): CA 58.321 58.321 55.867 2.454 RESID 403 (R): CB 31.165 31.165 30.718 0.447 RESID 403 (R): H 8.278 8.278 7.570 0.708 RESID 404 (T): N 108.390 108.390 112.989 -4.599 RESID 404 (T): HA 4.932 4.932 3.492 1.440 RESID 404 (T): H 8.301 8.301 8.320 -0.019 RESID 405 (R): N 126.639 126.639 120.358 6.281 RESID 405 (R): H 8.549 8.549 7.789 0.760 RESID 406 (P): HA 4.431 4.431 4.351 0.080 RESID 406 (P): C 178.434 178.434 178.384 0.050 RESID 406 (P): CA 65.980 65.980 65.697 0.284 RESID 406 (P): CB 31.348 31.348 31.193 0.155 RESID 407 (N): N 114.574 114.574 117.871 -3.297 RESID 407 (N): HA 4.390 4.390 4.522 -0.132 RESID 407 (N): C 177.863 177.863 178.107 -0.244 RESID 407 (N): CA 55.308 55.308 56.055 -0.747 RESID 407 (N): CB 37.530 37.530 38.344 -0.814 RESID 407 (N): H 8.481 8.481 8.107 0.374 RESID 408 (L): N 115.667 115.667 119.279 -3.612 RESID 408 (L): HA 3.861 3.861 4.163 -0.302 RESID 408 (L): C 177.708 177.708 178.417 -0.709 RESID 408 (L): CA 57.667 57.667 57.720 -0.053 RESID 408 (L): CB 41.706 41.706 41.825 -0.119 RESID 408 (L): H 8.022 8.022 7.988 0.034 RESID 409 (S): N 109.209 109.209 111.572 -2.363 RESID 409 (S): HA 4.588 4.588 4.406 0.182 RESID 409 (S): C 173.870 173.870 174.266 -0.396 RESID 409 (S): CA 58.321 58.321 59.655 -1.334 RESID 409 (S): CB 63.855 63.855 63.377 0.478 RESID 409 (S): H 7.232 7.232 7.417 -0.185 RESID 410 (K): N 122.735 122.735 119.995 2.740 RESID 410 (K): HA 4.609 4.609 4.542 0.067 RESID 410 (K): C 175.946 175.946 176.265 -0.319 RESID 410 (K): CA 55.463 55.463 53.854 1.609 RESID 410 (K): CB 34.422 34.422 33.726 0.696 RESID 410 (K): H 7.543 7.543 7.290 0.253 RESID 411 (T): N 110.944 110.944 110.898 0.046 RESID 411 (T): HA 5.003 5.003 4.791 0.212 RESID 411 (T): C 176.038 176.038 176.511 -0.473 RESID 411 (T): CA 60.221 60.221 60.848 -0.627 RESID 411 (T): CB 70.956 70.956 70.805 0.151 RESID 411 (T): H 8.980 8.980 8.696 0.284 RESID 412 (L): N 118.076 118.076 121.021 -2.945 RESID 412 (L): HA 3.961 3.961 4.021 -0.060 RESID 412 (L): C 179.227 179.227 179.077 0.150 RESID 412 (L): CA 58.321 58.321 58.678 -0.357 RESID 412 (L): CB 39.914 39.914 41.671 -1.757 RESID 412 (L): H 8.434 8.434 8.813 -0.379 RESID 413 (K): N 116.373 116.373 118.370 -1.997 RESID 413 (K): HA 4.285 4.285 4.236 0.049 RESID 413 (K): C 181.338 181.338 179.694 1.644 RESID 413 (K): CA 58.868 58.868 59.042 -0.174 RESID 413 (K): CB 32.606 32.606 32.007 0.599 RESID 413 (K): H 8.171 8.171 7.986 0.185 RESID 414 (E): N 123.731 123.731 119.249 4.482 RESID 414 (E): HA 4.072 4.072 4.075 -0.003 RESID 414 (E): C 179.202 179.202 178.081 1.121 RESID 414 (E): CA 58.868 58.868 58.557 0.311 RESID 414 (E): CB 29.566 29.566 29.448 0.118 RESID 414 (E): H 8.326 8.326 7.954 0.372 RESID 415 (L): N 119.008 119.008 117.072 1.936 RESID 415 (L): HA 4.218 4.218 4.198 0.020 RESID 415 (L): C 176.505 176.505 176.953 -0.448 RESID 415 (L): CA 55.822 55.822 54.851 0.971 RESID 415 (L): CB 43.012 43.012 41.942 1.070 RESID 415 (L): H 7.993 7.993 7.249 0.744 RESID 416 (G): N 105.578 105.578 106.005 -0.427 RESID 416 (G): C 174.505 174.505 174.517 -0.012 RESID 416 (G): CA 45.191 45.191 45.189 0.002 RESID 416 (G): H 7.880 7.880 7.769 0.111 RESID 417 (L): N 119.201 119.201 122.336 -3.135 RESID 417 (L): HA 4.599 4.599 4.689 -0.090 RESID 417 (L): C 176.208 176.208 176.231 -0.023 RESID 417 (L): CA 54.815 54.815 54.755 0.060 RESID 417 (L): CB 41.867 41.867 42.912 -1.045 RESID 417 (L): H 7.466 7.466 7.704 -0.238 RESID 418 (V): N 112.871 112.871 117.218 -4.347 RESID 418 (V): HA 4.782 4.782 4.540 0.242 RESID 418 (V): C 174.804 174.804 174.775 0.029 RESID 418 (V): CA 59.070 59.070 59.580 -0.510 RESID 418 (V): CB 35.557 35.557 35.057 0.500 RESID 418 (V): H 8.003 8.003 8.177 -0.174 RESID 419 (D): N 119.972 119.972 120.183 -0.211 RESID 419 (D): HA 3.593 3.593 4.782 -1.189 RESID 419 (D): C 177.545 177.545 177.262 0.283 RESID 419 (D): CA 56.419 56.419 54.294 2.125 RESID 419 (D): CB 42.035 42.035 41.087 0.948 RESID 419 (D): H 8.250 8.250 8.328 -0.078 RESID 420 (G): N 116.020 116.020 111.246 4.774 RESID 420 (G): C 173.763 173.763 174.249 -0.486 RESID 420 (G): CA 45.354 45.354 44.706 0.648 RESID 420 (G): H 8.704 8.704 8.449 0.255 RESID 421 (Q): N 121.514 121.514 120.960 0.554 RESID 421 (Q): HA 4.048 4.048 4.229 -0.181 RESID 421 (Q): C 175.023 175.023 174.980 0.043 RESID 421 (Q): CA 56.709 56.709 55.978 0.731 RESID 421 (Q): CB 29.511 29.511 29.802 -0.291 RESID 421 (Q): H 7.867 7.867 7.409 0.458 RESID 422 (E): N 123.859 123.859 126.468 -2.609 RESID 422 (E): HA 5.186 5.186 4.877 0.309 RESID 422 (E): C 176.877 176.877 175.737 1.140 RESID 422 (E): CA 55.786 55.786 55.306 0.480 RESID 422 (E): CB 31.509 31.509 30.640 0.869 RESID 422 (E): H 8.568 8.568 8.506 0.062 RESID 423 (L): N 125.867 125.867 127.705 -1.838 RESID 423 (L): HA 5.080 5.080 4.594 0.486 RESID 423 (L): C 174.470 174.470 175.470 -1.000 RESID 423 (L): CA 53.686 53.686 53.721 -0.035 RESID 423 (L): CB 44.966 44.966 44.460 0.506 RESID 423 (L): H 9.313 9.313 9.127 0.186 RESID 424 (A): N 126.044 126.044 126.041 0.003 RESID 424 (A): HA 5.206 5.206 4.710 0.496 RESID 424 (A): C 176.786 176.786 175.749 1.037 RESID 424 (A): CA 51.049 51.049 50.910 0.139 RESID 424 (A): CB 20.453 20.453 20.072 0.381 RESID 424 (A): H 8.918 8.918 8.935 -0.017 RESID 425 (V): N 124.759 124.759 125.207 -0.448 RESID 425 (V): HA 5.344 5.344 4.645 0.699 RESID 425 (V): C 173.757 173.757 174.382 -0.625 RESID 425 (V): CA 60.886 60.886 60.633 0.253 RESID 425 (V): CB 34.908 34.908 33.704 1.204 RESID 425 (V): H 9.357 9.357 8.756 0.601 RESID 426 (A): N 129.353 129.353 129.694 -0.341 RESID 426 (A): HA 5.045 5.045 4.734 0.311 RESID 426 (A): C 175.938 175.938 174.929 1.009 RESID 426 (A): CA 50.133 50.133 50.500 -0.367 RESID 426 (A): CB 22.758 22.758 22.330 0.428 RESID 426 (A): H 8.502 8.502 8.814 -0.312 RESID 427 (D): N 120.165 120.165 121.513 -1.348 RESID 427 (D): HA 5.100 5.100 4.905 0.195 RESID 427 (D): C 176.669 176.669 176.285 0.384 RESID 427 (D): CA 54.491 54.491 52.616 1.875 RESID 427 (D): CB 46.891 46.891 44.343 2.548 RESID 427 (D): H 8.906 8.906 8.568 0.338 RESID 428 (V): N 119.201 119.201 118.364 0.837 RESID 428 (V): HA 4.153 4.153 4.277 -0.124 RESID 428 (V): C 177.085 177.085 176.385 0.700 RESID 428 (V): CA 63.992 63.992 64.000 -0.008 RESID 428 (V): CB 31.772 31.772 31.770 0.002 RESID 428 (V): H 8.114 8.114 8.662 -0.548 RESID 429 (T): N 110.173 110.173 114.393 -4.220 RESID 429 (T): HA 4.235 4.235 4.394 -0.159 RESID 429 (T): C 174.905 174.905 174.841 0.064 RESID 429 (T): CA 63.533 63.533 63.602 -0.069 RESID 429 (T): CB 70.613 70.613 69.740 0.873 RESID 429 (T): H 7.899 7.899 8.050 -0.151 RESID 430 (T): N 116.438 116.438 119.951 -3.513 RESID 430 (T): HA 5.132 5.132 4.743 0.389 RESID 430 (T): C 173.160 173.160 172.403 0.757 RESID 430 (T): CA 57.863 57.863 59.959 -2.096 RESID 430 (T): CB 71.050 71.050 70.090 0.960 RESID 430 (T): H 7.810 7.810 8.035 -0.225 RESID 431 (P): HA 4.582 4.582 4.484 0.098 RESID 431 (P): CA 64.086 64.086 62.930 1.156 RESID 431 (P): CB 31.995 31.995 31.822 0.173 RESID 432 (Q): N 117.241 117.241 119.452 -2.211 RESID 432 (Q): HA 4.618 4.618 4.510 0.108 RESID 432 (Q): C 175.653 175.653 174.564 1.089 RESID 432 (Q): CA 54.491 54.491 54.581 -0.090 RESID 432 (Q): CB 30.799 30.799 31.584 -0.785 RESID 432 (Q): H 7.786 7.786 7.592 0.194 RESID 433 (T): N 119.651 119.651 119.792 -0.141 RESID 433 (T): HA 4.440 4.440 4.562 -0.122 RESID 433 (T): C 173.939 173.939 174.475 -0.536 RESID 433 (T): CA 63.792 63.792 62.686 1.106 RESID 433 (T): CB 70.357 70.357 69.056 1.301 RESID 433 (T): H 8.460 8.460 8.366 0.094 RESID 434 (V): N 128.068 128.068 122.339 5.729 RESID 434 (V): HA 4.153 4.153 4.661 -0.508 RESID 434 (V): C 174.083 174.083 174.049 0.034 RESID 434 (V): CA 61.827 61.827 60.133 1.694 RESID 434 (V): CB 33.937 33.937 34.680 -0.743 RESID 434 (V): H 9.275 9.275 8.912 0.363 RESID 435 (L): N 125.755 125.755 123.842 1.913 RESID 435 (L): HA 5.304 5.304 5.327 -0.023 RESID 435 (L): C 176.455 176.455 176.258 0.197 RESID 435 (L): CA 53.396 53.396 53.676 -0.280 RESID 435 (L): CB 44.023 44.023 43.509 0.514 RESID 435 (L): H 8.169 8.169 8.520 -0.351 RESID 436 (F): N 120.743 120.743 123.333 -2.590 RESID 436 (F): HA 5.314 5.314 5.437 -0.123 RESID 436 (F): C 174.788 174.788 174.912 -0.124 RESID 436 (F): CA 56.327 56.327 56.375 -0.048 RESID 436 (F): CB 43.330 43.330 42.996 0.334 RESID 436 (F): H 9.222 9.222 9.394 -0.172 RESID 437 (K): N 123.120 123.120 122.955 0.165 RESID 437 (K): HA 4.708 4.708 5.412 -0.704 RESID 437 (K): C 174.606 174.606 174.996 -0.390 RESID 437 (K): CA 55.139 55.139 55.039 0.100 RESID 437 (K): CB 34.269 34.269 35.143 -0.874 RESID 437 (K): H 8.908 8.908 9.380 -0.472 RESID 438 (L): N 128.422 128.422 126.067 2.355 RESID 438 (L): HA 4.480 4.480 4.682 -0.202 RESID 438 (L): C 175.327 175.327 174.718 0.609 RESID 438 (L): CA 55.139 55.139 53.528 1.611 RESID 438 (L): CB 43.976 43.976 43.194 0.782 RESID 438 (L): H 8.755 8.755 8.452 0.303 RESID 439 (H): N 123.859 123.859 126.659 -2.800 RESID 439 (H): HA 5.180 5.180 4.839 0.341 RESID 439 (H): C 174.297 174.297 173.654 0.643 RESID 439 (H): CA 53.396 53.396 54.136 -0.740 RESID 439 (H): CB 30.786 30.786 32.462 -1.676 RESID 439 (H): H 8.891 8.891 9.203 -0.312 RESID 440 (F): N 123.544 123.544 124.490 -0.946 RESID 440 (F): HA 6.231 6.231 5.891 0.340 RESID 440 (F): C 178.229 178.229 176.541 1.688 RESID 440 (F): CA 53.690 53.690 57.134 -3.444 RESID 440 (F): CB 39.477 39.477 40.343 -0.866 RESID 440 (F): H 8.896 8.896 8.915 -0.019 RESID 441 (T): N 114.382 114.382 119.960 -5.578 RESID 441 (T): HA 4.617 4.617 4.710 -0.093 RESID 441 (T): C 173.867 173.867 173.528 0.339 RESID 441 (T): CA 61.327 61.327 60.497 0.830 RESID 441 (T): CB 69.561 69.561 69.478 0.083 RESID 441 (T): H 7.973 7.973 8.370 -0.397 N HA C CA CB H RESID 348 (Q): -0.891 0.048 -0.009 -0.489 0.362 -0.125 RESID 349 (L): 3.247 -0.031 0.573 0.495 0.470 0.809 RESID 350 (P): ----- -0.179 0.852 0.044 0.088 ----- RESID 351 (Q): -1.650 0.103 0.865 0.613 -0.380 -0.305 RESID 352 (N): 3.654 -0.282 0.079 1.850 0.164 0.352 RESID 353 (I): 3.353 -0.040 -0.773 0.268 -0.662 -0.007 RESID 354 (Q): -3.490 0.587 -0.088 -0.556 1.223 -0.469 RESID 355 (F): -4.409 -0.060 1.037 0.772 2.946 -0.638 RESID 356 (S): -1.483 -0.203 0.697 0.276 0.874 0.077 RESID 357 (P): ----- -0.352 -1.334 -0.318 -0.357 ----- RESID 358 (S): -3.469 -0.044 -0.018 -1.064 0.996 -0.638 RESID 359 (A): 0.182 -0.279 1.103 0.705 -1.095 -0.167 RESID 360 (K): -1.780 -0.117 2.091 0.505 -0.474 -0.667 RESID 361 (L): 0.462 -0.144 0.626 0.294 -1.641 0.099 RESID 362 (Q): -0.210 -0.379 -1.615 -0.677 0.950 0.830 RESID 363 (E): -3.311 -0.074 0.924 0.690 0.258 0.186 RESID 364 (V): 0.940 -0.069 -0.321 -0.697 -0.247 0.000 RESID 365 (L): 0.936 0.116 0.218 0.670 0.192 0.182 RESID 366 (D): -0.005 -0.238 -1.462 -0.212 -0.680 1.024 RESID 367 (Y): 0.542 -0.001 0.643 1.274 -0.010 -0.287 RESID 368 (L): -0.740 -0.034 0.298 0.383 -0.234 0.345 RESID 369 (T): -2.664 0.185 3.025 0.044 0.470 0.386 RESID 370 (N): -0.792 0.051 1.239 1.653 -1.053 -0.192 RESID 371 (S): -3.448 -0.130 1.387 -1.385 0.348 -0.872 RESID 372 (A): 6.994 -0.064 -1.305 0.614 0.111 0.589 RESID 373 (S): -3.698 0.012 -0.812 -0.953 -0.220 -0.923 RESID 374 (L): 1.257 -0.030 -0.851 2.578 2.257 -0.025 RESID 375 (Q): -2.704 0.043 -2.527 -2.690 -0.771 0.251 RESID 376 (M): 4.681 -0.460 -0.702 0.780 0.117 0.236 RESID 377 (K): 1.354 0.128 1.444 1.607 2.844 1.257 RESID 378 (S): -1.916 0.211 -1.393 -1.565 -0.024 2.786 RESID 379 (P): ----- 0.705 -0.163 0.421 1.548 ----- RESID 380 (A): -2.924 0.659 1.814 0.369 0.425 0.181 RESID 381 (I): 0.912 -0.468 0.313 1.755 0.590 0.489 RESID 382 (T): 2.076 0.406 -0.279 -0.270 -0.502 0.722 RESID 383 (A): -3.242 -0.094 0.071 0.305 0.259 0.623 RESID 384 (T): 2.842 -0.298 0.071 1.341 -0.134 0.521 RESID 385 (L): 2.106 0.047 0.187 0.005 -0.813 -0.350 RESID 386 (E): -2.092 0.017 0.555 0.696 -1.418 0.241 RESID 387 (G): -0.474 ----- 0.313 0.648 ----- 0.254 RESID 388 (K): -0.896 0.137 0.004 -0.271 0.345 0.057 RESID 389 (N): -0.011 -0.121 0.150 0.431 -0.015 0.109 RESID 390 (R): -0.157 0.069 -0.408 -0.422 -0.108 0.138 RESID 391 (T): -0.972 -0.332 0.083 -0.472 -0.373 0.469 RESID 392 (L): 2.240 -0.246 0.168 -0.197 -0.675 0.467 RESID 393 (Y): -2.036 0.005 -0.451 0.241 -0.924 -0.070 RESID 402 (E): 9.043 ----- ----- ----- ----- -0.061 RESID 403 (R): -0.467 -0.048 ----- 2.454 0.447 0.708 RESID 404 (T): -4.599 1.440 ----- ----- ----- -0.019 RESID 405 (R): 6.281 ----- ----- ----- ----- 0.760 RESID 406 (P): ----- 0.080 0.050 0.284 0.155 ----- RESID 407 (N): -3.297 -0.132 -0.244 -0.747 -0.814 0.374 RESID 408 (L): -3.612 -0.302 -0.709 -0.053 -0.119 0.034 RESID 409 (S): -2.363 0.182 -0.396 -1.334 0.478 -0.185 RESID 410 (K): 2.740 0.067 -0.319 1.609 0.696 0.253 RESID 411 (T): 0.046 0.212 -0.473 -0.627 0.151 0.284 RESID 412 (L): -2.945 -0.060 0.150 -0.357 -1.757 -0.379 RESID 413 (K): -1.997 0.049 1.644 -0.174 0.599 0.185 RESID 414 (E): 4.482 -0.003 1.121 0.311 0.118 0.372 RESID 415 (L): 1.936 0.020 -0.448 0.971 1.070 0.744 RESID 416 (G): -0.427 ----- -0.012 0.002 ----- 0.111 RESID 417 (L): -3.135 -0.090 -0.023 0.060 -1.045 -0.238 RESID 418 (V): -4.347 0.242 0.029 -0.510 0.500 -0.174 RESID 419 (D): -0.211 -1.189 0.283 2.125 0.948 -0.078 RESID 420 (G): 4.774 ----- -0.486 0.648 ----- 0.255 RESID 421 (Q): 0.554 -0.181 0.043 0.731 -0.291 0.458 RESID 422 (E): -2.609 0.309 1.140 0.480 0.869 0.062 RESID 423 (L): -1.838 0.486 -1.000 -0.035 0.506 0.186 RESID 424 (A): 0.003 0.496 1.037 0.139 0.381 -0.017 RESID 425 (V): -0.448 0.699 -0.625 0.253 1.204 0.601 RESID 426 (A): -0.341 0.311 1.009 -0.367 0.428 -0.312 RESID 427 (D): -1.348 0.195 0.384 1.875 2.548 0.338 RESID 428 (V): 0.837 -0.124 0.700 -0.008 0.002 -0.548 RESID 429 (T): -4.220 -0.159 0.064 -0.069 0.873 -0.151 RESID 430 (T): -3.513 0.389 0.757 -2.096 0.960 -0.225 RESID 431 (P): ----- 0.098 ----- 1.156 0.173 ----- RESID 432 (Q): -2.211 0.108 1.089 -0.090 -0.785 0.194 RESID 433 (T): -0.141 -0.122 -0.536 1.106 1.301 0.094 RESID 434 (V): 5.729 -0.508 0.034 1.694 -0.743 0.363 RESID 435 (L): 1.913 -0.023 0.197 -0.280 0.514 -0.351 RESID 436 (F): -2.590 -0.123 -0.124 -0.048 0.334 -0.172 RESID 437 (K): 0.165 -0.704 -0.390 0.100 -0.874 -0.472 RESID 438 (L): 2.355 -0.202 0.609 1.611 0.782 0.303 RESID 439 (H): -2.800 0.341 0.643 -0.740 -1.676 -0.312 RESID 440 (F): -0.946 0.340 1.688 -3.444 -0.866 -0.019 RESID 441 (T): -5.578 -0.093 0.339 0.830 0.083 -0.397 DATA CS_STAT_INFO N RMS: 2.891 ppm Count: 81 Average Difference: 0.331 +/- 2.890 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 88 Average Difference: -0.033 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.902 ppm Count: 82 Average Difference: -0.176 +/- 0.890 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 84 Average Difference: -0.216 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 81 Average Difference: -0.123 +/- 0.954 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 81 Average Difference: -0.130 +/- 0.517 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.721 -0.151 RESID 347 (S): C 174.335 174.335 174.920 -0.585 RESID 347 (S): CA 58.350 58.350 57.835 0.515 RESID 347 (S): CB 63.999 63.999 65.584 -1.585 RESID 348 (Q): N 122.478 122.478 121.844 0.634 RESID 348 (Q): HA 4.430 4.430 4.346 0.084 RESID 348 (Q): C 175.651 175.651 176.161 -0.510 RESID 348 (Q): CA 55.743 55.743 56.517 -0.774 RESID 348 (Q): CB 29.750 29.750 28.886 0.864 RESID 348 (Q): H 8.532 8.532 8.561 -0.029 RESID 349 (L): N 125.369 125.369 123.153 2.216 RESID 349 (L): HA 4.634 4.634 4.664 -0.030 RESID 349 (L): C 175.324 175.324 174.663 0.661 RESID 349 (L): CA 53.197 53.197 52.445 0.752 RESID 349 (L): CB 41.867 41.867 42.245 -0.377 RESID 349 (L): H 8.403 8.403 7.580 0.823 RESID 350 (P): HA 4.360 4.360 4.460 -0.100 RESID 350 (P): C 176.639 176.639 175.760 0.879 RESID 350 (P): CA 62.748 62.748 62.713 0.035 RESID 350 (P): CB 32.319 32.319 32.318 0.001 RESID 351 (Q): N 121.707 121.707 122.456 -0.749 RESID 351 (Q): HA 4.428 4.428 4.333 0.095 RESID 351 (Q): C 175.898 175.898 175.209 0.689 RESID 351 (Q): CA 55.678 55.678 55.530 0.148 RESID 351 (Q): CB 30.054 30.054 30.054 0.000 RESID 351 (Q): H 8.255 8.255 8.567 -0.312 RESID 352 (N): N 123.275 123.275 119.378 3.897 RESID 352 (N): HA 5.470 5.470 5.512 -0.042 RESID 352 (N): C 175.324 175.324 175.312 0.012 RESID 352 (N): CA 54.009 54.009 52.487 1.522 RESID 352 (N): CB 40.414 40.414 40.424 -0.010 RESID 352 (N): H 8.860 8.860 8.543 0.317 RESID 353 (I): N 119.104 119.104 114.835 4.269 RESID 353 (I): HA 4.625 4.625 4.712 -0.087 RESID 353 (I): C 173.669 173.669 173.710 -0.041 RESID 353 (I): CA 60.201 60.201 59.458 0.743 RESID 353 (I): CB 41.404 41.404 41.983 -0.580 RESID 353 (I): H 8.808 8.808 8.832 -0.024 RESID 354 (Q): N 122.671 122.671 125.238 -2.567 RESID 354 (Q): HA 5.586 5.586 5.281 0.305 RESID 354 (Q): C 174.274 174.274 174.081 0.193 RESID 354 (Q): CA 54.491 54.491 54.088 0.403 RESID 354 (Q): CB 31.120 31.120 31.474 -0.354 RESID 354 (Q): H 8.021 8.021 8.087 -0.066 RESID 355 (F): N 120.679 120.679 124.736 -4.057 RESID 355 (F): HA 4.635 4.635 4.791 -0.156 RESID 355 (F): C 174.715 174.715 174.410 0.305 RESID 355 (F): CA 57.226 57.226 56.592 0.634 RESID 355 (F): CB 45.969 45.969 43.859 2.110 RESID 355 (F): H 8.403 8.403 9.197 -0.794 RESID 356 (S): N 116.116 116.116 117.653 -1.537 RESID 356 (S): HA 5.020 5.020 5.155 -0.135 RESID 356 (S): C 174.917 174.917 174.092 0.825 RESID 356 (S): CA 56.110 56.110 55.950 0.160 RESID 356 (S): CB 63.879 63.879 63.471 0.408 RESID 356 (S): H 8.757 8.757 8.711 0.046 RESID 357 (P): HA 3.776 3.776 4.107 -0.331 RESID 357 (P): C 176.155 176.155 177.509 -1.354 RESID 357 (P): CA 64.886 64.886 65.211 -0.325 RESID 357 (P): CB 31.222 31.222 31.579 -0.357 RESID 358 (S): N 107.859 107.859 111.091 -3.232 RESID 358 (S): HA 4.388 4.388 4.494 -0.106 RESID 358 (S): C 173.972 173.972 174.542 -0.570 RESID 358 (S): CA 57.728 57.728 58.254 -0.526 RESID 358 (S): CB 63.879 63.879 62.669 1.210 RESID 358 (S): H 7.636 7.636 8.045 -0.409 RESID 359 (A): N 126.012 126.012 125.432 0.580 RESID 359 (A): HA 4.320 4.320 4.630 -0.310 RESID 359 (A): C 177.288 177.288 176.343 0.945 RESID 359 (A): CA 52.849 52.849 51.797 1.052 RESID 359 (A): CB 19.372 19.372 20.631 -1.259 RESID 359 (A): H 7.937 7.937 8.112 -0.175 RESID 360 (K): N 119.699 119.699 122.098 -2.399 RESID 360 (K): HA 4.751 4.751 4.772 -0.021 RESID 360 (K): C 179.638 179.638 177.564 2.074 RESID 360 (K): CA 54.815 54.815 55.193 -0.378 RESID 360 (K): CB 33.127 33.127 33.597 -0.470 RESID 360 (K): H 8.523 8.523 9.164 -0.641 RESID 361 (L): N 123.297 123.297 123.176 0.121 RESID 361 (L): HA 3.828 3.828 3.873 -0.045 RESID 361 (L): C 178.714 178.714 178.238 0.476 RESID 361 (L): CA 58.321 58.321 58.107 0.214 RESID 361 (L): CB 40.240 40.240 41.696 -1.456 RESID 361 (L): H 8.383 8.383 8.148 0.235 RESID 362 (Q): N 117.900 117.900 118.069 -0.169 RESID 362 (Q): HA 3.621 3.621 4.001 -0.380 RESID 362 (Q): C 176.370 176.370 178.002 -1.632 RESID 362 (Q): CA 58.547 58.547 58.686 -0.139 RESID 362 (Q): CB 29.442 29.442 27.332 2.110 RESID 362 (Q): H 8.766 8.766 7.697 1.069 RESID 363 (E): N 116.341 116.341 120.115 -3.774 RESID 363 (E): HA 4.201 4.201 4.100 0.101 RESID 363 (E): C 180.135 180.135 178.946 1.189 RESID 363 (E): CA 59.669 59.669 59.201 0.468 RESID 363 (E): CB 29.870 29.870 29.038 0.832 RESID 363 (E): H 7.783 7.783 8.505 -0.722 RESID 364 (V): N 120.647 120.647 120.265 0.382 RESID 364 (V): HA 3.421 3.421 3.491 -0.070 RESID 364 (V): C 177.380 177.380 178.063 -0.683 RESID 364 (V): CA 65.433 65.433 65.725 -0.292 RESID 364 (V): CB 30.964 30.964 31.108 -0.144 RESID 364 (V): H 7.224 7.224 7.027 0.197 RESID 365 (L): N 120.743 120.743 119.213 1.530 RESID 365 (L): HA 3.916 3.916 3.933 -0.017 RESID 365 (L): C 178.974 178.974 178.634 0.340 RESID 365 (L): CA 58.612 58.612 57.720 0.892 RESID 365 (L): CB 41.425 41.425 40.186 1.239 RESID 365 (L): H 7.517 7.517 7.495 0.022 RESID 366 (D): N 119.329 119.329 119.628 -0.299 RESID 366 (D): HA 4.306 4.306 4.460 -0.154 RESID 366 (D): C 177.992 177.992 179.035 -1.043 RESID 366 (D): CA 57.405 57.405 57.455 -0.050 RESID 366 (D): CB 40.265 40.265 41.172 -0.907 RESID 366 (D): H 8.805 8.805 7.778 1.027 RESID 367 (Y): N 121.643 121.643 120.195 1.448 RESID 367 (Y): HA 4.305 4.305 4.293 0.012 RESID 367 (Y): C 177.701 177.701 177.190 0.511 RESID 367 (Y): CA 61.777 61.777 60.687 1.090 RESID 367 (Y): CB 38.801 38.801 38.993 -0.192 RESID 367 (Y): H 7.718 7.718 8.158 -0.440 RESID 368 (L): N 118.414 118.414 119.061 -0.647 RESID 368 (L): HA 3.910 3.910 3.983 -0.073 RESID 368 (L): C 178.019 178.019 177.890 0.129 RESID 368 (L): CA 57.773 57.773 57.496 0.277 RESID 368 (L): CB 42.032 42.032 42.333 -0.301 RESID 368 (L): H 8.060 8.060 7.905 0.155 RESID 369 (T): N 106.606 106.606 109.513 -2.907 RESID 369 (T): HA 4.507 4.507 4.365 0.142 RESID 369 (T): C 176.576 176.576 174.052 2.524 RESID 369 (T): CA 63.245 63.245 63.096 0.149 RESID 369 (T): CB 70.517 70.517 70.334 0.183 RESID 369 (T): H 8.017 8.017 7.618 0.399 RESID 370 (N): N 118.847 118.847 119.166 -0.319 RESID 370 (N): HA 4.846 4.846 4.940 -0.094 RESID 370 (N): C 176.455 176.455 175.202 1.253 RESID 370 (N): CA 53.944 53.944 52.157 1.787 RESID 370 (N): CB 39.718 39.718 41.456 -1.738 RESID 370 (N): H 8.149 8.149 8.502 -0.353 RESID 371 (S): N 116.888 116.888 117.661 -0.773 RESID 371 (S): HA 4.375 4.375 4.422 -0.047 RESID 371 (S): C 176.257 176.257 175.023 1.234 RESID 371 (S): CA 59.603 59.603 61.521 -1.918 RESID 371 (S): CB 63.792 63.792 63.465 0.327 RESID 371 (S): H 7.889 7.889 8.583 -0.694 RESID 372 (A): N 128.743 128.743 121.520 7.223 RESID 372 (A): HA 4.228 4.228 4.350 -0.122 RESID 372 (A): C 178.538 178.538 179.809 -1.271 RESID 372 (A): CA 54.491 54.491 54.514 -0.023 RESID 372 (A): CB 18.772 18.772 18.745 0.027 RESID 372 (A): H 8.836 8.836 8.057 0.779 RESID 373 (S): N 110.751 110.751 114.582 -3.831 RESID 373 (S): HA 4.426 4.426 4.363 0.063 RESID 373 (S): C 174.548 174.548 175.570 -1.022 RESID 373 (S): CA 59.415 59.415 60.686 -1.271 RESID 373 (S): CB 63.394 63.394 62.933 0.461 RESID 373 (S): H 8.069 8.069 8.414 -0.345 RESID 374 (L): N 122.012 122.012 120.479 1.533 RESID 374 (L): HA 4.465 4.465 4.502 -0.037 RESID 374 (L): C 175.716 175.716 176.463 -0.747 RESID 374 (L): CA 56.132 56.132 54.137 1.995 RESID 374 (L): CB 44.295 44.295 41.650 2.645 RESID 374 (L): H 7.547 7.547 7.804 -0.257 RESID 375 (Q): N 116.052 116.052 118.198 -2.146 RESID 375 (Q): HA 4.003 4.003 4.069 -0.066 RESID 375 (Q): C 175.498 175.498 178.077 -2.579 RESID 375 (Q): CA 56.434 56.434 58.593 -2.159 RESID 375 (Q): CB 27.948 27.948 28.937 -0.989 RESID 375 (Q): H 8.060 8.060 7.562 0.498 RESID 376 (M): N 117.691 117.691 111.832 5.859 RESID 376 (M): HA 4.283 4.283 4.772 -0.489 RESID 376 (M): C 175.843 175.843 176.863 -1.020 RESID 376 (M): CA 57.728 57.728 56.897 0.831 RESID 376 (M): CB 33.451 33.451 33.277 0.174 RESID 376 (M): H 8.211 8.211 7.848 0.363 RESID 377 (K): N 122.028 122.028 120.688 1.340 RESID 377 (K): HA 4.414 4.414 4.286 0.128 RESID 377 (K): C 177.837 177.837 176.265 1.572 RESID 377 (K): CA 58.052 58.052 56.351 1.701 RESID 377 (K): CB 34.994 34.994 32.185 2.809 RESID 377 (K): H 9.461 9.461 8.408 1.053 RESID 378 (S): N 115.056 115.056 114.934 0.122 RESID 378 (S): HA 4.650 4.650 4.542 0.108 RESID 378 (S): C 172.026 172.026 173.116 -1.090 RESID 378 (S): CA 55.038 55.038 56.388 -1.350 RESID 378 (S): CB 62.908 62.908 63.262 -0.354 RESID 378 (S): H 10.101 10.101 7.889 2.212 RESID 379 (P): HA 5.043 5.043 4.279 0.764 RESID 379 (P): C 175.422 175.422 174.912 0.510 RESID 379 (P): CA 63.792 63.792 62.974 0.818 RESID 379 (P): CB 33.703 33.703 32.284 1.419 RESID 380 (A): N 121.498 121.498 123.242 -1.744 RESID 380 (A): HA 5.137 5.137 4.166 0.971 RESID 380 (A): C 177.313 177.313 175.683 1.630 RESID 380 (A): CA 50.661 50.661 50.522 0.139 RESID 380 (A): CB 22.118 22.118 21.485 0.633 RESID 380 (A): H 8.894 8.894 8.678 0.216 RESID 381 (I): N 120.470 120.470 125.344 -4.874 RESID 381 (I): HA 4.967 4.967 4.477 0.490 RESID 381 (I): C 175.314 175.314 175.401 -0.087 RESID 381 (I): CA 61.056 61.056 60.410 0.646 RESID 381 (I): CB 41.364 41.364 39.705 1.659 RESID 381 (I): H 9.038 9.038 8.811 0.227 RESID 382 (T): N 123.297 123.297 124.103 -0.806 RESID 382 (T): HA 5.252 5.252 4.930 0.322 RESID 382 (T): C 172.289 172.289 172.403 -0.114 RESID 382 (T): CA 60.977 60.977 61.324 -0.346 RESID 382 (T): CB 71.919 71.919 71.673 0.246 RESID 382 (T): H 9.363 9.363 8.385 0.978 RESID 383 (A): N 123.340 123.340 128.115 -4.775 RESID 383 (A): HA 4.935 4.935 5.011 -0.076 RESID 383 (A): C 175.743 175.743 175.620 0.123 RESID 383 (A): CA 51.147 51.147 50.770 0.377 RESID 383 (A): CB 22.758 22.758 22.509 0.249 RESID 383 (A): H 8.896 8.896 9.045 -0.149 RESID 384 (T): N 118.815 118.815 115.876 2.939 RESID 384 (T): HA 4.892 4.892 5.303 -0.411 RESID 384 (T): C 174.098 174.098 174.027 0.071 RESID 384 (T): CA 62.310 62.310 60.615 1.695 RESID 384 (T): CB 69.263 69.263 69.742 -0.479 RESID 384 (T): H 8.968 8.968 8.462 0.506 RESID 385 (L): N 128.711 128.711 127.219 1.492 RESID 385 (L): HA 4.791 4.791 4.701 0.090 RESID 385 (L): C 176.479 176.479 176.135 0.344 RESID 385 (L): CA 53.944 53.944 54.207 -0.263 RESID 385 (L): CB 44.966 44.966 44.257 0.709 RESID 385 (L): H 8.667 8.667 9.021 -0.354 RESID 386 (E): N 124.470 124.470 126.438 -1.968 RESID 386 (E): HA 3.936 3.936 3.933 0.003 RESID 386 (E): C 176.878 176.878 176.235 0.643 RESID 386 (E): CA 57.226 57.226 56.670 0.556 RESID 386 (E): CB 27.735 27.735 28.168 -0.433 RESID 386 (E): H 9.547 9.547 9.378 0.169 RESID 387 (G): N 104.068 104.068 103.918 0.150 RESID 387 (G): C 173.993 173.993 173.681 0.312 RESID 387 (G): CA 45.596 45.596 44.959 0.638 RESID 387 (G): H 8.578 8.578 8.297 0.281 RESID 388 (K): N 120.422 120.422 121.854 -1.432 RESID 388 (K): HA 4.701 4.701 4.610 0.091 RESID 388 (K): C 175.054 175.054 174.692 0.362 RESID 388 (K): CA 54.491 54.491 54.900 -0.409 RESID 388 (K): CB 34.968 34.968 34.237 0.731 RESID 388 (K): H 7.826 7.826 7.756 0.070 RESID 389 (N): N 122.606 122.606 124.569 -1.963 RESID 389 (N): HA 4.895 4.895 5.249 -0.354 RESID 389 (N): C 174.905 174.905 174.722 0.183 RESID 389 (N): CA 53.944 53.944 52.187 1.757 RESID 389 (N): CB 39.229 39.229 39.375 -0.146 RESID 389 (N): H 8.827 8.827 8.750 0.077 RESID 390 (R): N 125.867 125.867 124.810 1.057 RESID 390 (R): HA 4.756 4.756 4.596 0.160 RESID 390 (R): C 175.224 175.224 175.127 0.097 RESID 390 (R): CA 54.491 54.491 54.777 -0.286 RESID 390 (R): CB 32.973 32.973 32.644 0.329 RESID 390 (R): H 9.220 9.220 8.992 0.228 RESID 391 (T): N 122.574 122.574 121.396 1.178 RESID 391 (T): HA 4.289 4.289 4.346 -0.057 RESID 391 (T): C 174.010 174.010 174.351 -0.341 RESID 391 (T): CA 63.509 63.509 62.767 0.742 RESID 391 (T): CB 68.716 68.716 69.095 -0.379 RESID 391 (T): H 8.940 8.940 8.754 0.186 RESID 392 (L): N 128.647 128.647 129.005 -0.358 RESID 392 (L): HA 4.339 4.339 4.394 -0.055 RESID 392 (L): C 176.670 176.670 176.747 -0.077 RESID 392 (L): CA 56.132 56.132 55.820 0.312 RESID 392 (L): CB 42.678 42.678 42.771 -0.093 RESID 392 (L): H 9.096 9.096 8.709 0.387 RESID 393 (Y): N 113.514 113.514 118.964 -5.450 RESID 393 (Y): HA 4.618 4.618 4.322 0.296 RESID 393 (Y): C 173.455 173.455 176.183 -2.728 RESID 393 (Y): CA 59.415 59.415 60.037 -0.622 RESID 393 (Y): CB 41.384 41.384 39.987 1.397 RESID 393 (Y): H 7.562 7.562 7.765 -0.203 RESID 402 (E): N 128.181 128.181 122.459 5.722 RESID 402 (E): H 8.645 8.645 8.497 0.148 RESID 403 (R): N 117.080 117.080 124.251 -7.171 RESID 403 (R): HA 4.302 4.302 4.630 -0.328 RESID 403 (R): CA 58.321 58.321 53.754 4.567 RESID 403 (R): CB 31.165 31.165 31.584 -0.418 RESID 403 (R): H 8.278 8.278 8.285 -0.007 RESID 404 (T): N 108.390 108.390 116.739 -8.349 RESID 404 (T): HA 4.932 4.932 4.264 0.668 RESID 404 (T): H 8.301 8.301 8.469 -0.168 RESID 405 (R): N 126.639 126.639 117.812 8.827 RESID 405 (R): H 8.549 8.549 7.599 0.950 RESID 406 (P): HA 4.431 4.431 4.307 0.124 RESID 406 (P): C 178.434 178.434 177.538 0.896 RESID 406 (P): CA 65.980 65.980 65.567 0.413 RESID 406 (P): CB 31.348 31.348 31.738 -0.390 RESID 407 (N): N 114.574 114.574 115.125 -0.551 RESID 407 (N): HA 4.390 4.390 4.426 -0.036 RESID 407 (N): C 177.863 177.863 177.265 0.598 RESID 407 (N): CA 55.308 55.308 55.746 -0.438 RESID 407 (N): CB 37.530 37.530 37.580 -0.050 RESID 407 (N): H 8.481 8.481 8.586 -0.105 RESID 408 (L): N 115.667 115.667 118.797 -3.130 RESID 408 (L): HA 3.861 3.861 4.094 -0.233 RESID 408 (L): C 177.708 177.708 178.969 -1.261 RESID 408 (L): CA 57.667 57.667 57.321 0.346 RESID 408 (L): CB 41.706 41.706 41.768 -0.062 RESID 408 (L): H 8.022 8.022 7.992 0.030 RESID 409 (S): N 109.209 109.209 113.398 -4.189 RESID 409 (S): HA 4.588 4.588 4.357 0.231 RESID 409 (S): C 173.870 173.870 174.383 -0.513 RESID 409 (S): CA 58.321 58.321 60.326 -2.005 RESID 409 (S): CB 63.855 63.855 63.355 0.500 RESID 409 (S): H 7.232 7.232 7.874 -0.642 RESID 410 (K): N 122.735 122.735 121.329 1.406 RESID 410 (K): HA 4.609 4.609 4.586 0.023 RESID 410 (K): C 175.946 175.946 175.708 0.238 RESID 410 (K): CA 55.463 55.463 54.794 0.669 RESID 410 (K): CB 34.422 34.422 33.736 0.686 RESID 410 (K): H 7.543 7.543 7.413 0.130 RESID 411 (T): N 110.944 110.944 110.455 0.489 RESID 411 (T): HA 5.003 5.003 4.757 0.246 RESID 411 (T): C 176.038 176.038 176.424 -0.386 RESID 411 (T): CA 60.221 60.221 60.493 -0.272 RESID 411 (T): CB 70.956 70.956 70.983 -0.027 RESID 411 (T): H 8.980 8.980 7.991 0.989 RESID 412 (L): N 118.076 118.076 121.067 -2.991 RESID 412 (L): HA 3.961 3.961 4.001 -0.040 RESID 412 (L): C 179.227 179.227 178.755 0.472 RESID 412 (L): CA 58.321 58.321 58.682 -0.361 RESID 412 (L): CB 39.914 39.914 41.461 -1.547 RESID 412 (L): H 8.434 8.434 9.096 -0.662 RESID 413 (K): N 116.373 116.373 119.739 -3.366 RESID 413 (K): HA 4.285 4.285 3.894 0.391 RESID 413 (K): C 181.338 181.338 179.650 1.688 RESID 413 (K): CA 58.868 58.868 59.329 -0.461 RESID 413 (K): CB 32.606 32.606 32.211 0.395 RESID 413 (K): H 8.171 8.171 7.667 0.504 RESID 414 (E): N 123.731 123.731 119.427 4.304 RESID 414 (E): HA 4.072 4.072 4.064 0.008 RESID 414 (E): C 179.202 179.202 178.905 0.297 RESID 414 (E): CA 58.868 58.868 58.627 0.241 RESID 414 (E): CB 29.566 29.566 29.319 0.247 RESID 414 (E): H 8.326 8.326 7.652 0.674 RESID 415 (L): N 119.008 119.008 116.155 2.853 RESID 415 (L): HA 4.218 4.218 4.148 0.070 RESID 415 (L): C 176.505 176.505 177.345 -0.840 RESID 415 (L): CA 55.822 55.822 55.364 0.458 RESID 415 (L): CB 43.012 43.012 42.221 0.791 RESID 415 (L): H 7.993 7.993 7.806 0.187 RESID 416 (G): N 105.578 105.578 105.948 -0.370 RESID 416 (G): C 174.505 174.505 174.379 0.126 RESID 416 (G): CA 45.191 45.191 45.322 -0.131 RESID 416 (G): H 7.880 7.880 7.581 0.299 RESID 417 (L): N 119.201 119.201 122.000 -2.799 RESID 417 (L): HA 4.599 4.599 4.703 -0.104 RESID 417 (L): C 176.208 176.208 175.339 0.869 RESID 417 (L): CA 54.815 54.815 54.675 0.140 RESID 417 (L): CB 41.867 41.867 43.411 -1.544 RESID 417 (L): H 7.466 7.466 7.842 -0.376 RESID 418 (V): N 112.871 112.871 118.979 -6.108 RESID 418 (V): HA 4.782 4.782 4.689 0.093 RESID 418 (V): C 174.804 174.804 174.708 0.096 RESID 418 (V): CA 59.070 59.070 59.124 -0.054 RESID 418 (V): CB 35.557 35.557 35.073 0.484 RESID 418 (V): H 8.003 8.003 7.932 0.071 RESID 419 (D): N 119.972 119.972 121.843 -1.871 RESID 419 (D): HA 3.593 3.593 4.617 -1.024 RESID 419 (D): C 177.545 177.545 177.348 0.197 RESID 419 (D): CA 56.419 56.419 56.013 0.406 RESID 419 (D): CB 42.035 42.035 41.183 0.852 RESID 419 (D): H 8.250 8.250 8.705 -0.455 RESID 420 (G): N 116.020 116.020 113.705 2.315 RESID 420 (G): C 173.763 173.763 174.053 -0.290 RESID 420 (G): CA 45.354 45.354 44.686 0.668 RESID 420 (G): H 8.704 8.704 8.392 0.312 RESID 421 (Q): N 121.514 121.514 121.558 -0.044 RESID 421 (Q): HA 4.048 4.048 4.244 -0.196 RESID 421 (Q): C 175.023 175.023 174.918 0.105 RESID 421 (Q): CA 56.709 56.709 55.633 1.077 RESID 421 (Q): CB 29.511 29.511 29.680 -0.169 RESID 421 (Q): H 7.867 7.867 7.586 0.281 RESID 422 (E): N 123.859 123.859 125.966 -2.107 RESID 422 (E): HA 5.186 5.186 5.015 0.171 RESID 422 (E): C 176.877 176.877 175.701 1.176 RESID 422 (E): CA 55.786 55.786 55.085 0.701 RESID 422 (E): CB 31.509 31.509 31.340 0.169 RESID 422 (E): H 8.568 8.568 8.536 0.032 RESID 423 (L): N 125.867 125.867 127.510 -1.643 RESID 423 (L): HA 5.080 5.080 4.536 0.544 RESID 423 (L): C 174.470 174.470 175.551 -1.081 RESID 423 (L): CA 53.686 53.686 54.056 -0.370 RESID 423 (L): CB 44.966 44.966 43.792 1.174 RESID 423 (L): H 9.313 9.313 9.224 0.089 RESID 424 (A): N 126.044 126.044 126.094 -0.050 RESID 424 (A): HA 5.206 5.206 5.043 0.163 RESID 424 (A): C 176.786 176.786 175.733 1.053 RESID 424 (A): CA 51.049 51.049 50.518 0.531 RESID 424 (A): CB 20.453 20.453 20.160 0.293 RESID 424 (A): H 8.918 8.918 8.378 0.540 RESID 425 (V): N 124.759 124.759 120.682 4.077 RESID 425 (V): HA 5.344 5.344 5.435 -0.091 RESID 425 (V): C 173.757 173.757 174.058 -0.301 RESID 425 (V): CA 60.886 60.886 59.430 1.456 RESID 425 (V): CB 34.908 34.908 34.736 0.172 RESID 425 (V): H 9.357 9.357 8.804 0.553 RESID 426 (A): N 129.353 129.353 126.750 2.603 RESID 426 (A): HA 5.045 5.045 5.203 -0.158 RESID 426 (A): C 175.938 175.938 175.428 0.510 RESID 426 (A): CA 50.133 50.133 49.593 0.540 RESID 426 (A): CB 22.758 22.758 22.684 0.074 RESID 426 (A): H 8.502 8.502 8.750 -0.248 RESID 427 (D): N 120.165 120.165 121.454 -1.289 RESID 427 (D): HA 5.100 5.100 4.974 0.126 RESID 427 (D): C 176.669 176.669 176.244 0.425 RESID 427 (D): CA 54.491 54.491 52.450 2.041 RESID 427 (D): CB 46.891 46.891 44.565 2.326 RESID 427 (D): H 8.906 8.906 8.115 0.791 RESID 428 (V): N 119.201 119.201 116.857 2.344 RESID 428 (V): HA 4.153 4.153 4.221 -0.068 RESID 428 (V): C 177.085 177.085 176.830 0.255 RESID 428 (V): CA 63.992 63.992 64.297 -0.305 RESID 428 (V): CB 31.772 31.772 31.702 0.070 RESID 428 (V): H 8.114 8.114 8.603 -0.489 RESID 429 (T): N 110.173 110.173 111.536 -1.363 RESID 429 (T): HA 4.235 4.235 4.510 -0.275 RESID 429 (T): C 174.905 174.905 175.036 -0.131 RESID 429 (T): CA 63.533 63.533 62.590 0.943 RESID 429 (T): CB 70.613 70.613 69.646 0.967 RESID 429 (T): H 7.899 7.899 8.836 -0.937 RESID 430 (T): N 116.438 116.438 119.317 -2.879 RESID 430 (T): HA 5.132 5.132 4.780 0.352 RESID 430 (T): C 173.160 173.160 172.302 0.858 RESID 430 (T): CA 57.863 57.863 59.531 -1.668 RESID 430 (T): CB 71.050 71.050 70.974 0.076 RESID 430 (T): H 7.810 7.810 8.232 -0.422 RESID 431 (P): HA 4.582 4.582 4.517 0.065 RESID 431 (P): CA 64.086 64.086 62.932 1.154 RESID 431 (P): CB 31.995 31.995 32.005 -0.010 RESID 432 (Q): N 117.241 117.241 119.180 -1.939 RESID 432 (Q): HA 4.618 4.618 4.452 0.166 RESID 432 (Q): C 175.653 175.653 175.368 0.285 RESID 432 (Q): CA 54.491 54.491 54.948 -0.457 RESID 432 (Q): CB 30.799 30.799 30.565 0.234 RESID 432 (Q): H 7.786 7.786 7.734 0.052 RESID 433 (T): N 119.651 119.651 117.999 1.652 RESID 433 (T): HA 4.440 4.440 5.077 -0.637 RESID 433 (T): C 173.939 173.939 174.111 -0.172 RESID 433 (T): CA 63.792 63.792 61.747 2.045 RESID 433 (T): CB 70.357 70.357 69.508 0.849 RESID 433 (T): H 8.460 8.460 8.348 0.112 RESID 434 (V): N 128.068 128.068 127.462 0.606 RESID 434 (V): HA 4.153 4.153 4.271 -0.118 RESID 434 (V): C 174.083 174.083 174.228 -0.145 RESID 434 (V): CA 61.827 61.827 60.914 0.912 RESID 434 (V): CB 33.937 33.937 34.082 -0.145 RESID 434 (V): H 9.275 9.275 9.123 0.152 RESID 435 (L): N 125.755 125.755 125.375 0.380 RESID 435 (L): HA 5.304 5.304 5.402 -0.098 RESID 435 (L): C 176.455 176.455 175.968 0.487 RESID 435 (L): CA 53.396 53.396 53.129 0.267 RESID 435 (L): CB 44.023 44.023 42.693 1.330 RESID 435 (L): H 8.169 8.169 8.556 -0.387 RESID 436 (F): N 120.743 120.743 122.878 -2.135 RESID 436 (F): HA 5.314 5.314 5.543 -0.229 RESID 436 (F): C 174.788 174.788 175.030 -0.242 RESID 436 (F): CA 56.327 56.327 56.381 -0.054 RESID 436 (F): CB 43.330 43.330 43.309 0.021 RESID 436 (F): H 9.222 9.222 9.294 -0.072 RESID 437 (K): N 123.120 123.120 122.731 0.389 RESID 437 (K): HA 4.708 4.708 5.280 -0.572 RESID 437 (K): C 174.606 174.606 174.897 -0.291 RESID 437 (K): CA 55.139 55.139 55.233 -0.094 RESID 437 (K): CB 34.269 34.269 35.228 -0.959 RESID 437 (K): H 8.908 8.908 9.311 -0.403 RESID 438 (L): N 128.422 128.422 125.671 2.751 RESID 438 (L): HA 4.480 4.480 4.983 -0.503 RESID 438 (L): C 175.327 175.327 174.632 0.695 RESID 438 (L): CA 55.139 55.139 53.213 1.926 RESID 438 (L): CB 43.976 43.976 43.533 0.443 RESID 438 (L): H 8.755 8.755 8.564 0.191 RESID 439 (H): N 123.859 123.859 125.695 -1.836 RESID 439 (H): HA 5.180 5.180 5.140 0.040 RESID 439 (H): C 174.297 174.297 174.105 0.192 RESID 439 (H): CA 53.396 53.396 53.897 -0.501 RESID 439 (H): CB 30.786 30.786 32.791 -2.005 RESID 439 (H): H 8.891 8.891 9.028 -0.137 RESID 440 (F): N 123.544 123.544 124.296 -0.752 RESID 440 (F): HA 6.231 6.231 5.822 0.409 RESID 440 (F): C 178.229 178.229 176.664 1.565 RESID 440 (F): CA 53.690 53.690 57.299 -3.609 RESID 440 (F): CB 39.477 39.477 40.336 -0.859 RESID 440 (F): H 8.896 8.896 8.600 0.296 RESID 441 (T): N 114.382 114.382 119.658 -5.276 RESID 441 (T): HA 4.617 4.617 4.649 -0.031 RESID 441 (T): C 173.867 173.867 173.942 -0.075 RESID 441 (T): CA 61.327 61.327 60.620 0.708 RESID 441 (T): CB 69.561 69.561 70.374 -0.813 RESID 441 (T): H 7.973 7.973 8.689 -0.716 N HA C CA CB H RESID 348 (Q): 0.634 0.084 -0.510 -0.774 0.864 -0.029 RESID 349 (L): 2.216 -0.030 0.661 0.752 -0.377 0.823 RESID 350 (P): ----- -0.100 0.879 0.035 0.001 ----- RESID 351 (Q): -0.749 0.095 0.689 0.148 0.000 -0.312 RESID 352 (N): 3.897 -0.042 0.012 1.522 -0.010 0.317 RESID 353 (I): 4.269 -0.087 -0.041 0.743 -0.580 -0.024 RESID 354 (Q): -2.567 0.305 0.193 0.403 -0.354 -0.066 RESID 355 (F): -4.057 -0.156 0.305 0.634 2.110 -0.794 RESID 356 (S): -1.537 -0.135 0.825 0.160 0.408 0.046 RESID 357 (P): ----- -0.331 -1.354 -0.325 -0.357 ----- RESID 358 (S): -3.232 -0.106 -0.570 -0.526 1.210 -0.409 RESID 359 (A): 0.580 -0.310 0.945 1.052 -1.259 -0.175 RESID 360 (K): -2.399 -0.021 2.074 -0.378 -0.470 -0.641 RESID 361 (L): 0.121 -0.045 0.476 0.214 -1.456 0.235 RESID 362 (Q): -0.169 -0.380 -1.632 -0.139 2.110 1.069 RESID 363 (E): -3.774 0.101 1.189 0.468 0.832 -0.722 RESID 364 (V): 0.382 -0.070 -0.683 -0.292 -0.144 0.197 RESID 365 (L): 1.530 -0.017 0.340 0.892 1.239 0.022 RESID 366 (D): -0.299 -0.154 -1.043 -0.050 -0.907 1.027 RESID 367 (Y): 1.448 0.012 0.511 1.090 -0.192 -0.440 RESID 368 (L): -0.647 -0.073 0.129 0.277 -0.301 0.155 RESID 369 (T): -2.907 0.142 2.524 0.149 0.183 0.399 RESID 370 (N): -0.319 -0.094 1.253 1.787 -1.738 -0.353 RESID 371 (S): -0.773 -0.047 1.234 -1.918 0.327 -0.694 RESID 372 (A): 7.223 -0.122 -1.271 -0.023 0.027 0.779 RESID 373 (S): -3.831 0.063 -1.022 -1.271 0.461 -0.345 RESID 374 (L): 1.533 -0.037 -0.747 1.995 2.645 -0.257 RESID 375 (Q): -2.146 -0.066 -2.579 -2.159 -0.989 0.498 RESID 376 (M): 5.859 -0.489 -1.020 0.831 0.174 0.363 RESID 377 (K): 1.340 0.128 1.572 1.701 2.809 1.053 RESID 378 (S): 0.122 0.108 -1.090 -1.350 -0.354 2.212 RESID 379 (P): ----- 0.764 0.510 0.818 1.419 ----- RESID 380 (A): -1.744 0.971 1.630 0.139 0.633 0.216 RESID 381 (I): -4.874 0.490 -0.087 0.646 1.659 0.227 RESID 382 (T): -0.806 0.322 -0.114 -0.346 0.246 0.978 RESID 383 (A): -4.775 -0.076 0.123 0.377 0.249 -0.149 RESID 384 (T): 2.939 -0.411 0.071 1.695 -0.479 0.506 RESID 385 (L): 1.492 0.090 0.344 -0.263 0.709 -0.354 RESID 386 (E): -1.968 0.003 0.643 0.556 -0.433 0.169 RESID 387 (G): 0.150 ----- 0.312 0.638 ----- 0.281 RESID 388 (K): -1.432 0.091 0.362 -0.409 0.731 0.070 RESID 389 (N): -1.963 -0.354 0.183 1.757 -0.146 0.077 RESID 390 (R): 1.057 0.160 0.097 -0.286 0.329 0.228 RESID 391 (T): 1.178 -0.057 -0.341 0.742 -0.379 0.186 RESID 392 (L): -0.358 -0.055 -0.077 0.312 -0.093 0.387 RESID 393 (Y): -5.450 0.296 -2.728 -0.622 1.397 -0.203 RESID 402 (E): 5.722 ----- ----- ----- ----- 0.148 RESID 403 (R): -7.171 -0.328 ----- 4.567 -0.418 -0.007 RESID 404 (T): -8.349 0.668 ----- ----- ----- -0.168 RESID 405 (R): 8.827 ----- ----- ----- ----- 0.950 RESID 406 (P): ----- 0.124 0.896 0.413 -0.390 ----- RESID 407 (N): -0.551 -0.036 0.598 -0.438 -0.050 -0.105 RESID 408 (L): -3.130 -0.233 -1.261 0.346 -0.062 0.030 RESID 409 (S): -4.189 0.231 -0.513 -2.005 0.500 -0.642 RESID 410 (K): 1.406 0.023 0.238 0.669 0.686 0.130 RESID 411 (T): 0.489 0.246 -0.386 -0.272 -0.027 0.989 RESID 412 (L): -2.991 -0.040 0.472 -0.361 -1.547 -0.662 RESID 413 (K): -3.366 0.391 1.688 -0.461 0.395 0.504 RESID 414 (E): 4.304 0.008 0.297 0.241 0.247 0.674 RESID 415 (L): 2.853 0.070 -0.840 0.458 0.791 0.187 RESID 416 (G): -0.370 ----- 0.126 -0.131 ----- 0.299 RESID 417 (L): -2.799 -0.104 0.869 0.140 -1.544 -0.376 RESID 418 (V): -6.108 0.093 0.096 -0.054 0.484 0.071 RESID 419 (D): -1.871 -1.024 0.197 0.406 0.852 -0.455 RESID 420 (G): 2.315 ----- -0.290 0.668 ----- 0.312 RESID 421 (Q): -0.044 -0.196 0.105 1.077 -0.169 0.281 RESID 422 (E): -2.107 0.171 1.176 0.701 0.169 0.032 RESID 423 (L): -1.643 0.544 -1.081 -0.370 1.174 0.089 RESID 424 (A): -0.050 0.163 1.053 0.531 0.293 0.540 RESID 425 (V): 4.077 -0.091 -0.301 1.456 0.172 0.553 RESID 426 (A): 2.603 -0.158 0.510 0.540 0.074 -0.248 RESID 427 (D): -1.289 0.126 0.425 2.041 2.326 0.791 RESID 428 (V): 2.344 -0.068 0.255 -0.305 0.070 -0.489 RESID 429 (T): -1.363 -0.275 -0.131 0.943 0.967 -0.937 RESID 430 (T): -2.879 0.352 0.858 -1.668 0.076 -0.422 RESID 431 (P): ----- 0.065 ----- 1.154 -0.010 ----- RESID 432 (Q): -1.939 0.166 0.285 -0.457 0.234 0.052 RESID 433 (T): 1.652 -0.637 -0.172 2.045 0.849 0.112 RESID 434 (V): 0.606 -0.118 -0.145 0.912 -0.145 0.152 RESID 435 (L): 0.380 -0.098 0.487 0.267 1.330 -0.387 RESID 436 (F): -2.135 -0.229 -0.242 -0.054 0.021 -0.072 RESID 437 (K): 0.389 -0.572 -0.291 -0.094 -0.959 -0.403 RESID 438 (L): 2.751 -0.503 0.695 1.926 0.443 0.191 RESID 439 (H): -1.836 0.040 0.192 -0.501 -2.005 -0.137 RESID 440 (F): -0.752 0.409 1.565 -3.609 -0.859 0.296 RESID 441 (T): -5.276 -0.031 -0.075 0.708 -0.813 -0.716 DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 81 Average Difference: 0.448 +/- 3.099 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 88 Average Difference: -0.017 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 82 Average Difference: -0.121 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 84 Average Difference: -0.278 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 0.960 ppm Count: 81 Average Difference: -0.165 +/- 0.952 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 81 Average Difference: -0.095 +/- 0.524 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.753 -0.183 RESID 347 (S): C 174.335 174.335 174.985 -0.650 RESID 347 (S): CA 58.350 58.350 57.637 0.713 RESID 347 (S): CB 63.999 63.999 65.521 -1.522 RESID 348 (Q): N 122.478 122.478 121.810 0.668 RESID 348 (Q): HA 4.430 4.430 4.395 0.035 RESID 348 (Q): C 175.651 175.651 175.541 0.110 RESID 348 (Q): CA 55.743 55.743 56.338 -0.595 RESID 348 (Q): CB 29.750 29.750 28.861 0.889 RESID 348 (Q): H 8.532 8.532 8.606 -0.074 RESID 349 (L): N 125.369 125.369 123.647 1.722 RESID 349 (L): HA 4.634 4.634 4.665 -0.031 RESID 349 (L): C 175.324 175.324 174.956 0.368 RESID 349 (L): CA 53.197 53.197 52.650 0.547 RESID 349 (L): CB 41.867 41.867 41.428 0.438 RESID 349 (L): H 8.403 8.403 7.671 0.732 RESID 350 (P): HA 4.360 4.360 4.560 -0.200 RESID 350 (P): C 176.639 176.639 176.069 0.570 RESID 350 (P): CA 62.748 62.748 62.191 0.557 RESID 350 (P): CB 32.319 32.319 32.390 -0.071 RESID 351 (Q): N 121.707 121.707 122.626 -0.919 RESID 351 (Q): HA 4.428 4.428 4.492 -0.064 RESID 351 (Q): C 175.898 175.898 175.798 0.100 RESID 351 (Q): CA 55.678 55.678 55.660 0.018 RESID 351 (Q): CB 30.054 30.054 29.793 0.261 RESID 351 (Q): H 8.255 8.255 8.827 -0.572 RESID 352 (N): N 123.275 123.275 120.632 2.643 RESID 352 (N): HA 5.470 5.470 5.536 -0.066 RESID 352 (N): C 175.324 175.324 174.533 0.791 RESID 352 (N): CA 54.009 54.009 52.259 1.750 RESID 352 (N): CB 40.414 40.414 40.227 0.187 RESID 352 (N): H 8.860 8.860 8.618 0.242 RESID 353 (I): N 119.104 119.104 115.669 3.435 RESID 353 (I): HA 4.625 4.625 4.581 0.044 RESID 353 (I): C 173.669 173.669 173.676 -0.007 RESID 353 (I): CA 60.201 60.201 59.711 0.490 RESID 353 (I): CB 41.404 41.404 41.560 -0.156 RESID 353 (I): H 8.808 8.808 8.678 0.130 RESID 354 (Q): N 122.671 122.671 124.536 -1.865 RESID 354 (Q): HA 5.586 5.586 5.307 0.279 RESID 354 (Q): C 174.274 174.274 174.243 0.031 RESID 354 (Q): CA 54.491 54.491 54.299 0.192 RESID 354 (Q): CB 31.120 31.120 31.812 -0.692 RESID 354 (Q): H 8.021 8.021 8.079 -0.058 RESID 355 (F): N 120.679 120.679 124.711 -4.032 RESID 355 (F): HA 4.635 4.635 4.713 -0.078 RESID 355 (F): C 174.715 174.715 174.274 0.441 RESID 355 (F): CA 57.226 57.226 56.818 0.408 RESID 355 (F): CB 45.969 45.969 43.332 2.637 RESID 355 (F): H 8.403 8.403 9.223 -0.820 RESID 356 (S): N 116.116 116.116 117.429 -1.313 RESID 356 (S): HA 5.020 5.020 4.992 0.028 RESID 356 (S): C 174.917 174.917 174.041 0.876 RESID 356 (S): CA 56.110 56.110 56.594 -0.484 RESID 356 (S): CB 63.879 63.879 63.245 0.634 RESID 356 (S): H 8.757 8.757 8.687 0.070 RESID 357 (P): HA 3.776 3.776 4.401 -0.625 RESID 357 (P): C 176.155 176.155 177.723 -1.568 RESID 357 (P): CA 64.886 64.886 65.339 -0.453 RESID 357 (P): CB 31.222 31.222 31.747 -0.525 RESID 358 (S): N 107.859 107.859 110.021 -2.162 RESID 358 (S): HA 4.388 4.388 4.435 -0.047 RESID 358 (S): C 173.972 173.972 174.564 -0.592 RESID 358 (S): CA 57.728 57.728 57.957 -0.229 RESID 358 (S): CB 63.879 63.879 62.859 1.020 RESID 358 (S): H 7.636 7.636 8.018 -0.382 RESID 359 (A): N 126.012 126.012 125.235 0.777 RESID 359 (A): HA 4.320 4.320 4.726 -0.406 RESID 359 (A): C 177.288 177.288 176.393 0.895 RESID 359 (A): CA 52.849 52.849 51.668 1.181 RESID 359 (A): CB 19.372 19.372 20.575 -1.203 RESID 359 (A): H 7.937 7.937 7.992 -0.055 RESID 360 (K): N 119.699 119.699 121.902 -2.203 RESID 360 (K): HA 4.751 4.751 4.798 -0.047 RESID 360 (K): C 179.638 179.638 177.814 1.824 RESID 360 (K): CA 54.815 54.815 55.257 -0.442 RESID 360 (K): CB 33.127 33.127 33.497 -0.370 RESID 360 (K): H 8.523 8.523 9.285 -0.762 RESID 361 (L): N 123.297 123.297 123.575 -0.278 RESID 361 (L): HA 3.828 3.828 3.845 -0.017 RESID 361 (L): C 178.714 178.714 178.332 0.382 RESID 361 (L): CA 58.321 58.321 58.034 0.287 RESID 361 (L): CB 40.240 40.240 41.319 -1.079 RESID 361 (L): H 8.383 8.383 8.405 -0.022 RESID 362 (Q): N 117.900 117.900 119.224 -1.324 RESID 362 (Q): HA 3.621 3.621 3.814 -0.193 RESID 362 (Q): C 176.370 176.370 178.212 -1.842 RESID 362 (Q): CA 58.547 58.547 59.220 -0.673 RESID 362 (Q): CB 29.442 29.442 27.836 1.606 RESID 362 (Q): H 8.766 8.766 8.012 0.754 RESID 363 (E): N 116.341 116.341 119.472 -3.131 RESID 363 (E): HA 4.201 4.201 4.122 0.079 RESID 363 (E): C 180.135 180.135 179.372 0.763 RESID 363 (E): CA 59.669 59.669 59.267 0.402 RESID 363 (E): CB 29.870 29.870 29.198 0.672 RESID 363 (E): H 7.783 7.783 8.364 -0.582 RESID 364 (V): N 120.647 120.647 119.714 0.933 RESID 364 (V): HA 3.421 3.421 3.245 0.176 RESID 364 (V): C 177.380 177.380 177.872 -0.492 RESID 364 (V): CA 65.433 65.433 66.055 -0.621 RESID 364 (V): CB 30.964 30.964 31.170 -0.206 RESID 364 (V): H 7.224 7.224 7.303 -0.079 RESID 365 (L): N 120.743 120.743 120.583 0.160 RESID 365 (L): HA 3.916 3.916 4.112 -0.196 RESID 365 (L): C 178.974 178.974 177.992 0.982 RESID 365 (L): CA 58.612 58.612 57.667 0.945 RESID 365 (L): CB 41.425 41.425 41.680 -0.255 RESID 365 (L): H 7.517 7.517 7.769 -0.252 RESID 366 (D): N 119.329 119.329 118.819 0.510 RESID 366 (D): HA 4.306 4.306 4.249 0.057 RESID 366 (D): C 177.992 177.992 178.511 -0.519 RESID 366 (D): CA 57.405 57.405 57.726 -0.321 RESID 366 (D): CB 40.265 40.265 41.324 -1.059 RESID 366 (D): H 8.805 8.805 8.016 0.789 RESID 367 (Y): N 121.643 121.643 120.194 1.449 RESID 367 (Y): HA 4.305 4.305 4.273 0.032 RESID 367 (Y): C 177.701 177.701 177.662 0.039 RESID 367 (Y): CA 61.777 61.777 60.483 1.294 RESID 367 (Y): CB 38.801 38.801 38.799 0.002 RESID 367 (Y): H 7.718 7.718 8.117 -0.399 RESID 368 (L): N 118.414 118.414 119.234 -0.820 RESID 368 (L): HA 3.910 3.910 4.056 -0.146 RESID 368 (L): C 178.019 178.019 177.742 0.277 RESID 368 (L): CA 57.773 57.773 57.564 0.209 RESID 368 (L): CB 42.032 42.032 42.417 -0.385 RESID 368 (L): H 8.060 8.060 7.750 0.310 RESID 369 (T): N 106.606 106.606 109.445 -2.839 RESID 369 (T): HA 4.507 4.507 4.341 0.166 RESID 369 (T): C 176.576 176.576 173.453 3.123 RESID 369 (T): CA 63.245 63.245 62.841 0.404 RESID 369 (T): CB 70.517 70.517 70.142 0.375 RESID 369 (T): H 8.017 8.017 7.733 0.284 RESID 370 (N): N 118.847 118.847 118.927 -0.080 RESID 370 (N): HA 4.846 4.846 4.975 -0.129 RESID 370 (N): C 176.455 176.455 174.632 1.823 RESID 370 (N): CA 53.944 53.944 52.185 1.759 RESID 370 (N): CB 39.718 39.718 40.620 -0.902 RESID 370 (N): H 8.149 8.149 8.057 0.092 RESID 371 (S): N 116.888 116.888 118.987 -2.099 RESID 371 (S): HA 4.375 4.375 4.327 0.048 RESID 371 (S): C 176.257 176.257 175.140 1.117 RESID 371 (S): CA 59.603 59.603 60.062 -0.459 RESID 371 (S): CB 63.792 63.792 63.800 -0.008 RESID 371 (S): H 7.889 7.889 8.638 -0.749 RESID 372 (A): N 128.743 128.743 122.869 5.874 RESID 372 (A): HA 4.228 4.228 4.521 -0.293 RESID 372 (A): C 178.538 178.538 180.169 -1.631 RESID 372 (A): CA 54.491 54.491 53.412 1.079 RESID 372 (A): CB 18.772 18.772 19.014 -0.242 RESID 372 (A): H 8.836 8.836 8.215 0.621 RESID 373 (S): N 110.751 110.751 115.451 -4.700 RESID 373 (S): HA 4.426 4.426 4.396 0.030 RESID 373 (S): C 174.548 174.548 175.709 -1.161 RESID 373 (S): CA 59.415 59.415 60.582 -1.167 RESID 373 (S): CB 63.394 63.394 63.381 0.013 RESID 373 (S): H 8.069 8.069 8.777 -0.708 RESID 374 (L): N 122.012 122.012 120.733 1.279 RESID 374 (L): HA 4.465 4.465 4.522 -0.057 RESID 374 (L): C 175.716 175.716 176.652 -0.936 RESID 374 (L): CA 56.132 56.132 54.026 2.106 RESID 374 (L): CB 44.295 44.295 42.274 2.021 RESID 374 (L): H 7.547 7.547 7.668 -0.121 RESID 375 (Q): N 116.052 116.052 119.515 -3.463 RESID 375 (Q): HA 4.003 4.003 4.081 -0.078 RESID 375 (Q): C 175.498 175.498 177.314 -1.816 RESID 375 (Q): CA 56.434 56.434 58.094 -1.660 RESID 375 (Q): CB 27.948 27.948 28.154 -0.206 RESID 375 (Q): H 8.060 8.060 7.708 0.352 RESID 376 (M): N 117.691 117.691 114.953 2.738 RESID 376 (M): HA 4.283 4.283 4.565 -0.282 RESID 376 (M): C 175.843 175.843 176.837 -0.994 RESID 376 (M): CA 57.728 57.728 57.369 0.359 RESID 376 (M): CB 33.451 33.451 32.498 0.953 RESID 376 (M): H 8.211 8.211 8.047 0.164 RESID 377 (K): N 122.028 122.028 119.325 2.703 RESID 377 (K): HA 4.414 4.414 4.350 0.064 RESID 377 (K): C 177.837 177.837 176.250 1.587 RESID 377 (K): CA 58.052 58.052 55.804 2.248 RESID 377 (K): CB 34.994 34.994 31.995 2.999 RESID 377 (K): H 9.461 9.461 7.832 1.629 RESID 378 (S): N 115.056 115.056 116.489 -1.433 RESID 378 (S): HA 4.650 4.650 4.530 0.120 RESID 378 (S): C 172.026 172.026 173.498 -1.472 RESID 378 (S): CA 55.038 55.038 56.036 -0.998 RESID 378 (S): CB 62.908 62.908 63.526 -0.618 RESID 378 (S): H 10.101 10.101 7.280 2.821 RESID 379 (P): HA 5.043 5.043 4.681 0.362 RESID 379 (P): C 175.422 175.422 175.095 0.327 RESID 379 (P): CA 63.792 63.792 62.420 1.372 RESID 379 (P): CB 33.703 33.703 32.620 1.083 RESID 380 (A): N 121.498 121.498 123.334 -1.836 RESID 380 (A): HA 5.137 5.137 4.246 0.891 RESID 380 (A): C 177.313 177.313 175.346 1.967 RESID 380 (A): CA 50.661 50.661 50.418 0.243 RESID 380 (A): CB 22.118 22.118 21.982 0.136 RESID 380 (A): H 8.894 8.894 8.862 0.032 RESID 381 (I): N 120.470 120.470 124.860 -4.390 RESID 381 (I): HA 4.967 4.967 5.195 -0.228 RESID 381 (I): C 175.314 175.314 175.415 -0.101 RESID 381 (I): CA 61.056 61.056 59.917 1.139 RESID 381 (I): CB 41.364 41.364 40.097 1.266 RESID 381 (I): H 9.038 9.038 7.928 1.110 RESID 382 (T): N 123.297 123.297 122.217 1.080 RESID 382 (T): HA 5.252 5.252 4.891 0.361 RESID 382 (T): C 172.289 172.289 172.608 -0.319 RESID 382 (T): CA 60.977 60.977 61.019 -0.042 RESID 382 (T): CB 71.919 71.919 71.951 -0.032 RESID 382 (T): H 9.363 9.363 8.931 0.432 RESID 383 (A): N 123.340 123.340 126.000 -2.660 RESID 383 (A): HA 4.935 4.935 4.946 -0.011 RESID 383 (A): C 175.743 175.743 175.312 0.431 RESID 383 (A): CA 51.147 51.147 51.006 0.141 RESID 383 (A): CB 22.758 22.758 22.715 0.043 RESID 383 (A): H 8.896 8.896 8.500 0.396 RESID 384 (T): N 118.815 118.815 115.422 3.393 RESID 384 (T): HA 4.892 4.892 5.118 -0.226 RESID 384 (T): C 174.098 174.098 174.219 -0.121 RESID 384 (T): CA 62.310 62.310 60.828 1.482 RESID 384 (T): CB 69.263 69.263 69.609 -0.346 RESID 384 (T): H 8.968 8.968 8.627 0.341 RESID 385 (L): N 128.711 128.711 127.542 1.169 RESID 385 (L): HA 4.791 4.791 4.759 0.032 RESID 385 (L): C 176.479 176.479 176.211 0.268 RESID 385 (L): CA 53.944 53.944 54.523 -0.579 RESID 385 (L): CB 44.966 44.966 44.088 0.878 RESID 385 (L): H 8.667 8.667 9.059 -0.392 RESID 386 (E): N 124.470 124.470 125.746 -1.276 RESID 386 (E): HA 3.936 3.936 3.965 -0.029 RESID 386 (E): C 176.878 176.878 176.190 0.688 RESID 386 (E): CA 57.226 57.226 56.675 0.551 RESID 386 (E): CB 27.735 27.735 28.266 -0.531 RESID 386 (E): H 9.547 9.547 9.419 0.128 RESID 387 (G): N 104.068 104.068 104.218 -0.150 RESID 387 (G): C 173.993 173.993 173.696 0.297 RESID 387 (G): CA 45.596 45.596 44.903 0.693 RESID 387 (G): H 8.578 8.578 8.312 0.266 RESID 388 (K): N 120.422 120.422 121.070 -0.648 RESID 388 (K): HA 4.701 4.701 4.567 0.134 RESID 388 (K): C 175.054 175.054 174.805 0.249 RESID 388 (K): CA 54.491 54.491 54.836 -0.345 RESID 388 (K): CB 34.968 34.968 35.007 -0.039 RESID 388 (K): H 7.826 7.826 7.605 0.221 RESID 389 (N): N 122.606 122.606 122.107 0.499 RESID 389 (N): HA 4.895 4.895 4.897 -0.002 RESID 389 (N): C 174.905 174.905 174.779 0.126 RESID 389 (N): CA 53.944 53.944 53.473 0.471 RESID 389 (N): CB 39.229 39.229 39.455 -0.226 RESID 389 (N): H 8.827 8.827 8.823 0.004 RESID 390 (R): N 125.867 125.867 127.515 -1.648 RESID 390 (R): HA 4.756 4.756 4.701 0.055 RESID 390 (R): C 175.224 175.224 175.185 0.039 RESID 390 (R): CA 54.491 54.491 54.023 0.468 RESID 390 (R): CB 32.973 32.973 32.412 0.561 RESID 390 (R): H 9.220 9.220 9.104 0.116 RESID 391 (T): N 122.574 122.574 123.418 -0.844 RESID 391 (T): HA 4.289 4.289 4.424 -0.135 RESID 391 (T): C 174.010 174.010 173.469 0.541 RESID 391 (T): CA 63.509 63.509 63.523 -0.014 RESID 391 (T): CB 68.716 68.716 69.098 -0.382 RESID 391 (T): H 8.940 8.940 8.672 0.268 RESID 392 (L): N 128.647 128.647 124.530 4.117 RESID 392 (L): HA 4.339 4.339 4.526 -0.187 RESID 392 (L): C 176.670 176.670 175.757 0.913 RESID 392 (L): CA 56.132 56.132 54.908 1.224 RESID 392 (L): CB 42.678 42.678 43.160 -0.482 RESID 392 (L): H 9.096 9.096 8.477 0.619 RESID 393 (Y): N 113.514 113.514 116.130 -2.616 RESID 393 (Y): HA 4.618 4.618 4.560 0.058 RESID 393 (Y): C 173.455 173.455 175.439 -1.984 RESID 393 (Y): CA 59.415 59.415 56.921 2.494 RESID 393 (Y): CB 41.384 41.384 39.975 1.409 RESID 393 (Y): H 7.562 7.562 7.600 -0.038 RESID 402 (E): N 128.181 128.181 121.759 6.422 RESID 402 (E): H 8.645 8.645 8.071 0.574 RESID 403 (R): N 117.080 117.080 127.234 -10.154 RESID 403 (R): HA 4.302 4.302 4.162 0.140 RESID 403 (R): CA 58.321 58.321 57.577 0.744 RESID 403 (R): CB 31.165 31.165 31.006 0.159 RESID 403 (R): H 8.278 8.278 8.753 -0.475 RESID 404 (T): N 108.390 108.390 112.136 -3.746 RESID 404 (T): HA 4.932 4.932 3.997 0.935 RESID 404 (T): H 8.301 8.301 8.289 0.012 RESID 405 (R): N 126.639 126.639 118.743 7.896 RESID 405 (R): H 8.549 8.549 8.064 0.485 RESID 406 (P): HA 4.431 4.431 4.332 0.099 RESID 406 (P): C 178.434 178.434 177.655 0.779 RESID 406 (P): CA 65.980 65.980 65.318 0.662 RESID 406 (P): CB 31.348 31.348 31.600 -0.252 RESID 407 (N): N 114.574 114.574 115.975 -1.401 RESID 407 (N): HA 4.390 4.390 4.481 -0.091 RESID 407 (N): C 177.863 177.863 177.945 -0.082 RESID 407 (N): CA 55.308 55.308 55.868 -0.560 RESID 407 (N): CB 37.530 37.530 37.515 0.015 RESID 407 (N): H 8.481 8.481 8.609 -0.128 RESID 408 (L): N 115.667 115.667 119.698 -4.031 RESID 408 (L): HA 3.861 3.861 4.015 -0.154 RESID 408 (L): C 177.708 177.708 178.086 -0.378 RESID 408 (L): CA 57.667 57.667 57.587 0.079 RESID 408 (L): CB 41.706 41.706 41.697 0.009 RESID 408 (L): H 8.022 8.022 7.345 0.677 RESID 409 (S): N 109.209 109.209 112.348 -3.139 RESID 409 (S): HA 4.588 4.588 4.397 0.191 RESID 409 (S): C 173.870 173.870 173.880 -0.010 RESID 409 (S): CA 58.321 58.321 59.141 -0.820 RESID 409 (S): CB 63.855 63.855 62.880 0.975 RESID 409 (S): H 7.232 7.232 7.597 -0.365 RESID 410 (K): N 122.735 122.735 121.137 1.598 RESID 410 (K): HA 4.609 4.609 4.581 0.028 RESID 410 (K): C 175.946 175.946 175.704 0.242 RESID 410 (K): CA 55.463 55.463 55.088 0.375 RESID 410 (K): CB 34.422 34.422 34.411 0.011 RESID 410 (K): H 7.543 7.543 7.078 0.465 RESID 411 (T): N 110.944 110.944 111.591 -0.647 RESID 411 (T): HA 5.003 5.003 4.839 0.164 RESID 411 (T): C 176.038 176.038 176.426 -0.388 RESID 411 (T): CA 60.221 60.221 60.613 -0.392 RESID 411 (T): CB 70.956 70.956 70.471 0.485 RESID 411 (T): H 8.980 8.980 8.101 0.879 RESID 412 (L): N 118.076 118.076 121.343 -3.267 RESID 412 (L): HA 3.961 3.961 4.024 -0.063 RESID 412 (L): C 179.227 179.227 178.817 0.410 RESID 412 (L): CA 58.321 58.321 58.674 -0.353 RESID 412 (L): CB 39.914 39.914 41.362 -1.448 RESID 412 (L): H 8.434 8.434 8.574 -0.140 RESID 413 (K): N 116.373 116.373 117.810 -1.437 RESID 413 (K): HA 4.285 4.285 4.083 0.202 RESID 413 (K): C 181.338 181.338 179.594 1.744 RESID 413 (K): CA 58.868 58.868 58.702 0.166 RESID 413 (K): CB 32.606 32.606 31.791 0.815 RESID 413 (K): H 8.171 8.171 7.545 0.626 RESID 414 (E): N 123.731 123.731 120.133 3.598 RESID 414 (E): HA 4.072 4.072 4.122 -0.050 RESID 414 (E): C 179.202 179.202 178.643 0.559 RESID 414 (E): CA 58.868 58.868 58.420 0.448 RESID 414 (E): CB 29.566 29.566 29.176 0.390 RESID 414 (E): H 8.326 8.326 7.664 0.662 RESID 415 (L): N 119.008 119.008 117.325 1.683 RESID 415 (L): HA 4.218 4.218 4.212 0.006 RESID 415 (L): C 176.505 176.505 177.114 -0.609 RESID 415 (L): CA 55.822 55.822 55.018 0.804 RESID 415 (L): CB 43.012 43.012 41.886 1.126 RESID 415 (L): H 7.993 7.993 7.861 0.132 RESID 416 (G): N 105.578 105.578 106.398 -0.820 RESID 416 (G): C 174.505 174.505 174.575 -0.070 RESID 416 (G): CA 45.191 45.191 45.242 -0.050 RESID 416 (G): H 7.880 7.880 7.692 0.188 RESID 417 (L): N 119.201 119.201 120.924 -1.723 RESID 417 (L): HA 4.599 4.599 4.626 -0.027 RESID 417 (L): C 176.208 176.208 176.147 0.061 RESID 417 (L): CA 54.815 54.815 54.727 0.088 RESID 417 (L): CB 41.867 41.867 43.149 -1.282 RESID 417 (L): H 7.466 7.466 7.911 -0.445 RESID 418 (V): N 112.871 112.871 120.056 -7.185 RESID 418 (V): HA 4.782 4.782 4.459 0.323 RESID 418 (V): C 174.804 174.804 174.550 0.254 RESID 418 (V): CA 59.070 59.070 58.987 0.083 RESID 418 (V): CB 35.557 35.557 36.061 -0.504 RESID 418 (V): H 8.003 8.003 8.328 -0.325 RESID 419 (D): N 119.972 119.972 121.600 -1.628 RESID 419 (D): HA 3.593 3.593 4.806 -1.213 RESID 419 (D): C 177.545 177.545 176.958 0.587 RESID 419 (D): CA 56.419 56.419 55.098 1.321 RESID 419 (D): CB 42.035 42.035 40.965 1.070 RESID 419 (D): H 8.250 8.250 8.600 -0.350 RESID 420 (G): N 116.020 116.020 112.442 3.578 RESID 420 (G): C 173.763 173.763 174.363 -0.600 RESID 420 (G): CA 45.354 45.354 44.876 0.478 RESID 420 (G): H 8.704 8.704 8.837 -0.133 RESID 421 (Q): N 121.514 121.514 120.752 0.762 RESID 421 (Q): HA 4.048 4.048 4.315 -0.267 RESID 421 (Q): C 175.023 175.023 175.125 -0.102 RESID 421 (Q): CA 56.709 56.709 55.896 0.813 RESID 421 (Q): CB 29.511 29.511 29.722 -0.211 RESID 421 (Q): H 7.867 7.867 7.618 0.249 RESID 422 (E): N 123.859 123.859 122.283 1.576 RESID 422 (E): HA 5.186 5.186 5.366 -0.180 RESID 422 (E): C 176.877 176.877 175.661 1.216 RESID 422 (E): CA 55.786 55.786 55.478 0.308 RESID 422 (E): CB 31.509 31.509 31.626 -0.117 RESID 422 (E): H 8.568 8.568 8.677 -0.109 RESID 423 (L): N 125.867 125.867 124.363 1.504 RESID 423 (L): HA 5.080 5.080 4.623 0.457 RESID 423 (L): C 174.470 174.470 175.287 -0.817 RESID 423 (L): CA 53.686 53.686 53.648 0.038 RESID 423 (L): CB 44.966 44.966 44.578 0.388 RESID 423 (L): H 9.313 9.313 8.907 0.406 RESID 424 (A): N 126.044 126.044 125.660 0.384 RESID 424 (A): HA 5.206 5.206 5.150 0.056 RESID 424 (A): C 176.786 176.786 175.268 1.518 RESID 424 (A): CA 51.049 51.049 50.363 0.686 RESID 424 (A): CB 20.453 20.453 20.958 -0.505 RESID 424 (A): H 8.918 8.918 9.021 -0.103 RESID 425 (V): N 124.759 124.759 124.532 0.227 RESID 425 (V): HA 5.344 5.344 5.021 0.323 RESID 425 (V): C 173.757 173.757 173.521 0.236 RESID 425 (V): CA 60.886 60.886 59.950 0.936 RESID 425 (V): CB 34.908 34.908 36.008 -1.100 RESID 425 (V): H 9.357 9.357 8.856 0.501 RESID 426 (A): N 129.353 129.353 130.219 -0.866 RESID 426 (A): HA 5.045 5.045 4.939 0.106 RESID 426 (A): C 175.938 175.938 175.223 0.715 RESID 426 (A): CA 50.133 50.133 49.849 0.284 RESID 426 (A): CB 22.758 22.758 23.004 -0.246 RESID 426 (A): H 8.502 8.502 9.012 -0.510 RESID 427 (D): N 120.165 120.165 121.985 -1.820 RESID 427 (D): HA 5.100 5.100 5.044 0.056 RESID 427 (D): C 176.669 176.669 176.332 0.337 RESID 427 (D): CA 54.491 54.491 53.183 1.308 RESID 427 (D): CB 46.891 46.891 44.493 2.398 RESID 427 (D): H 8.906 8.906 7.881 1.025 RESID 428 (V): N 119.201 119.201 115.386 3.815 RESID 428 (V): HA 4.153 4.153 4.068 0.085 RESID 428 (V): C 177.085 177.085 176.842 0.243 RESID 428 (V): CA 63.992 63.992 64.808 -0.816 RESID 428 (V): CB 31.772 31.772 31.828 -0.056 RESID 428 (V): H 8.114 8.114 8.546 -0.432 RESID 429 (T): N 110.173 110.173 113.609 -3.436 RESID 429 (T): HA 4.235 4.235 4.424 -0.189 RESID 429 (T): C 174.905 174.905 173.999 0.906 RESID 429 (T): CA 63.533 63.533 62.496 1.037 RESID 429 (T): CB 70.613 70.613 69.216 1.397 RESID 429 (T): H 7.899 7.899 8.231 -0.332 RESID 430 (T): N 116.438 116.438 119.017 -2.579 RESID 430 (T): HA 5.132 5.132 4.796 0.336 RESID 430 (T): C 173.160 173.160 172.682 0.478 RESID 430 (T): CA 57.863 57.863 59.465 -1.603 RESID 430 (T): CB 71.050 71.050 70.441 0.609 RESID 430 (T): H 7.810 7.810 7.106 0.704 RESID 431 (P): HA 4.582 4.582 4.432 0.150 RESID 431 (P): CA 64.086 64.086 63.425 0.661 RESID 431 (P): CB 31.995 31.995 32.322 -0.327 RESID 432 (Q): N 117.241 117.241 118.690 -1.449 RESID 432 (Q): HA 4.618 4.618 4.318 0.300 RESID 432 (Q): C 175.653 175.653 175.503 0.150 RESID 432 (Q): CA 54.491 54.491 55.557 -1.066 RESID 432 (Q): CB 30.799 30.799 29.250 1.549 RESID 432 (Q): H 7.786 7.786 7.778 0.008 RESID 433 (T): N 119.651 119.651 116.422 3.229 RESID 433 (T): HA 4.440 4.440 4.939 -0.499 RESID 433 (T): C 173.939 173.939 174.412 -0.473 RESID 433 (T): CA 63.792 63.792 60.768 3.024 RESID 433 (T): CB 70.357 70.357 69.878 0.479 RESID 433 (T): H 8.460 8.460 8.245 0.215 RESID 434 (V): N 128.068 128.068 128.818 -0.750 RESID 434 (V): HA 4.153 4.153 4.072 0.081 RESID 434 (V): C 174.083 174.083 174.256 -0.173 RESID 434 (V): CA 61.827 61.827 61.224 0.603 RESID 434 (V): CB 33.937 33.937 33.335 0.602 RESID 434 (V): H 9.275 9.275 8.954 0.321 RESID 435 (L): N 125.755 125.755 126.966 -1.211 RESID 435 (L): HA 5.304 5.304 4.969 0.335 RESID 435 (L): C 176.455 176.455 174.989 1.466 RESID 435 (L): CA 53.396 53.396 53.917 -0.521 RESID 435 (L): CB 44.023 44.023 44.230 -0.207 RESID 435 (L): H 8.169 8.169 8.354 -0.185 RESID 436 (F): N 120.743 120.743 125.039 -4.296 RESID 436 (F): HA 5.314 5.314 5.634 -0.320 RESID 436 (F): C 174.788 174.788 174.998 -0.210 RESID 436 (F): CA 56.327 56.327 55.883 0.444 RESID 436 (F): CB 43.330 43.330 42.788 0.542 RESID 436 (F): H 9.222 9.222 9.429 -0.207 RESID 437 (K): N 123.120 123.120 122.782 0.338 RESID 437 (K): HA 4.708 4.708 4.970 -0.262 RESID 437 (K): C 174.606 174.606 174.809 -0.203 RESID 437 (K): CA 55.139 55.139 54.867 0.272 RESID 437 (K): CB 34.269 34.269 35.022 -0.753 RESID 437 (K): H 8.908 8.908 9.367 -0.459 RESID 438 (L): N 128.422 128.422 127.859 0.563 RESID 438 (L): HA 4.480 4.480 4.723 -0.243 RESID 438 (L): C 175.327 175.327 174.588 0.739 RESID 438 (L): CA 55.139 55.139 53.688 1.450 RESID 438 (L): CB 43.976 43.976 43.354 0.622 RESID 438 (L): H 8.755 8.755 8.834 -0.079 RESID 439 (H): N 123.859 123.859 126.072 -2.213 RESID 439 (H): HA 5.180 5.180 4.857 0.323 RESID 439 (H): C 174.297 174.297 173.643 0.654 RESID 439 (H): CA 53.396 53.396 54.184 -0.788 RESID 439 (H): CB 30.786 30.786 32.980 -2.194 RESID 439 (H): H 8.891 8.891 9.046 -0.155 RESID 440 (F): N 123.544 123.544 122.714 0.830 RESID 440 (F): HA 6.231 6.231 5.652 0.579 RESID 440 (F): C 178.229 178.229 176.923 1.306 RESID 440 (F): CA 53.690 53.690 57.154 -3.464 RESID 440 (F): CB 39.477 39.477 40.740 -1.263 RESID 440 (F): H 8.896 8.896 8.892 0.004 RESID 441 (T): N 114.382 114.382 120.342 -5.960 RESID 441 (T): HA 4.617 4.617 4.457 0.160 RESID 441 (T): C 173.867 173.867 173.606 0.261 RESID 441 (T): CA 61.327 61.327 63.193 -1.866 RESID 441 (T): CB 69.561 69.561 69.501 0.060 RESID 441 (T): H 7.973 7.973 8.640 -0.667 N HA C CA CB H RESID 348 (Q): 0.668 0.035 0.110 -0.595 0.889 -0.074 RESID 349 (L): 1.722 -0.031 0.368 0.547 0.438 0.732 RESID 350 (P): ----- -0.200 0.570 0.557 -0.071 ----- RESID 351 (Q): -0.919 -0.064 0.100 0.018 0.261 -0.572 RESID 352 (N): 2.643 -0.066 0.791 1.750 0.187 0.242 RESID 353 (I): 3.435 0.044 -0.007 0.490 -0.156 0.130 RESID 354 (Q): -1.865 0.279 0.031 0.192 -0.692 -0.058 RESID 355 (F): -4.032 -0.078 0.441 0.408 2.637 -0.820 RESID 356 (S): -1.313 0.028 0.876 -0.484 0.634 0.070 RESID 357 (P): ----- -0.625 -1.568 -0.453 -0.525 ----- RESID 358 (S): -2.162 -0.047 -0.592 -0.229 1.020 -0.382 RESID 359 (A): 0.777 -0.406 0.895 1.181 -1.203 -0.055 RESID 360 (K): -2.203 -0.047 1.824 -0.442 -0.370 -0.762 RESID 361 (L): -0.278 -0.017 0.382 0.287 -1.079 -0.022 RESID 362 (Q): -1.324 -0.193 -1.842 -0.673 1.606 0.754 RESID 363 (E): -3.131 0.079 0.763 0.402 0.672 -0.582 RESID 364 (V): 0.933 0.176 -0.492 -0.621 -0.206 -0.079 RESID 365 (L): 0.160 -0.196 0.982 0.945 -0.255 -0.252 RESID 366 (D): 0.510 0.057 -0.519 -0.321 -1.059 0.789 RESID 367 (Y): 1.449 0.032 0.039 1.294 0.002 -0.399 RESID 368 (L): -0.820 -0.146 0.277 0.209 -0.385 0.310 RESID 369 (T): -2.839 0.166 3.123 0.404 0.375 0.284 RESID 370 (N): -0.080 -0.129 1.823 1.759 -0.902 0.092 RESID 371 (S): -2.099 0.048 1.117 -0.459 -0.008 -0.749 RESID 372 (A): 5.874 -0.293 -1.631 1.079 -0.242 0.621 RESID 373 (S): -4.700 0.030 -1.161 -1.167 0.013 -0.708 RESID 374 (L): 1.279 -0.057 -0.936 2.106 2.021 -0.121 RESID 375 (Q): -3.463 -0.078 -1.816 -1.660 -0.206 0.352 RESID 376 (M): 2.738 -0.282 -0.994 0.359 0.953 0.164 RESID 377 (K): 2.703 0.064 1.587 2.248 2.999 1.629 RESID 378 (S): -1.433 0.120 -1.472 -0.998 -0.618 2.821 RESID 379 (P): ----- 0.362 0.327 1.372 1.083 ----- RESID 380 (A): -1.836 0.891 1.967 0.243 0.136 0.032 RESID 381 (I): -4.390 -0.228 -0.101 1.139 1.266 1.110 RESID 382 (T): 1.080 0.361 -0.319 -0.042 -0.032 0.432 RESID 383 (A): -2.660 -0.011 0.431 0.141 0.043 0.396 RESID 384 (T): 3.393 -0.226 -0.121 1.482 -0.346 0.341 RESID 385 (L): 1.169 0.032 0.268 -0.579 0.878 -0.392 RESID 386 (E): -1.276 -0.029 0.688 0.551 -0.531 0.128 RESID 387 (G): -0.150 ----- 0.297 0.693 ----- 0.266 RESID 388 (K): -0.648 0.134 0.249 -0.345 -0.039 0.221 RESID 389 (N): 0.499 -0.002 0.126 0.471 -0.226 0.004 RESID 390 (R): -1.648 0.055 0.039 0.468 0.561 0.116 RESID 391 (T): -0.844 -0.135 0.541 -0.014 -0.382 0.268 RESID 392 (L): 4.117 -0.187 0.913 1.224 -0.482 0.619 RESID 393 (Y): -2.616 0.058 -1.984 2.494 1.409 -0.038 RESID 402 (E): 6.422 ----- ----- ----- ----- 0.574 RESID 403 (R): -10.154 0.140 ----- 0.744 0.159 -0.475 RESID 404 (T): -3.746 0.935 ----- ----- ----- 0.012 RESID 405 (R): 7.896 ----- ----- ----- ----- 0.485 RESID 406 (P): ----- 0.099 0.779 0.662 -0.252 ----- RESID 407 (N): -1.401 -0.091 -0.082 -0.560 0.015 -0.128 RESID 408 (L): -4.031 -0.154 -0.378 0.079 0.009 0.677 RESID 409 (S): -3.139 0.191 -0.010 -0.820 0.975 -0.365 RESID 410 (K): 1.598 0.028 0.242 0.375 0.011 0.465 RESID 411 (T): -0.647 0.164 -0.388 -0.392 0.485 0.879 RESID 412 (L): -3.267 -0.063 0.410 -0.353 -1.448 -0.140 RESID 413 (K): -1.437 0.202 1.744 0.166 0.815 0.626 RESID 414 (E): 3.598 -0.050 0.559 0.448 0.390 0.662 RESID 415 (L): 1.683 0.006 -0.609 0.804 1.126 0.132 RESID 416 (G): -0.820 ----- -0.070 -0.050 ----- 0.188 RESID 417 (L): -1.723 -0.027 0.061 0.088 -1.282 -0.445 RESID 418 (V): -7.185 0.323 0.254 0.083 -0.504 -0.325 RESID 419 (D): -1.628 -1.213 0.587 1.321 1.070 -0.350 RESID 420 (G): 3.578 ----- -0.600 0.478 ----- -0.133 RESID 421 (Q): 0.762 -0.267 -0.102 0.813 -0.211 0.249 RESID 422 (E): 1.576 -0.180 1.216 0.308 -0.117 -0.109 RESID 423 (L): 1.504 0.457 -0.817 0.038 0.388 0.406 RESID 424 (A): 0.384 0.056 1.518 0.686 -0.505 -0.103 RESID 425 (V): 0.227 0.323 0.236 0.936 -1.100 0.501 RESID 426 (A): -0.866 0.106 0.715 0.284 -0.246 -0.510 RESID 427 (D): -1.820 0.056 0.337 1.308 2.398 1.025 RESID 428 (V): 3.815 0.085 0.243 -0.816 -0.056 -0.432 RESID 429 (T): -3.436 -0.189 0.906 1.037 1.397 -0.332 RESID 430 (T): -2.579 0.336 0.478 -1.603 0.609 0.704 RESID 431 (P): ----- 0.150 ----- 0.661 -0.327 ----- RESID 432 (Q): -1.449 0.300 0.150 -1.066 1.549 0.008 RESID 433 (T): 3.229 -0.499 -0.473 3.024 0.479 0.215 RESID 434 (V): -0.750 0.081 -0.173 0.603 0.602 0.321 RESID 435 (L): -1.211 0.335 1.466 -0.521 -0.207 -0.185 RESID 436 (F): -4.296 -0.320 -0.210 0.444 0.542 -0.207 RESID 437 (K): 0.338 -0.262 -0.203 0.272 -0.753 -0.459 RESID 438 (L): 0.563 -0.243 0.739 1.450 0.622 -0.079 RESID 439 (H): -2.213 0.323 0.654 -0.788 -2.194 -0.155 RESID 440 (F): 0.830 0.579 1.306 -3.464 -1.263 0.004 RESID 441 (T): -5.960 0.160 0.261 -1.866 0.060 -0.667 DATA CS_STAT_INFO N RMS: 2.963 ppm Count: 81 Average Difference: 0.486 +/- 2.941 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 88 Average Difference: -0.036 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 82 Average Difference: -0.201 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 1.026 ppm Count: 84 Average Difference: -0.273 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 0.936 ppm Count: 81 Average Difference: -0.145 +/- 0.930 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 81 Average Difference: -0.116 +/- 0.561 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.587 -0.017 RESID 347 (S): C 174.335 174.335 174.425 -0.090 RESID 347 (S): CA 58.350 58.350 57.727 0.623 RESID 347 (S): CB 63.999 63.999 65.123 -1.124 RESID 348 (Q): N 122.478 122.478 121.936 0.542 RESID 348 (Q): HA 4.430 4.430 4.354 0.076 RESID 348 (Q): C 175.651 175.651 175.859 -0.208 RESID 348 (Q): CA 55.743 55.743 56.262 -0.519 RESID 348 (Q): CB 29.750 29.750 29.252 0.498 RESID 348 (Q): H 8.532 8.532 8.723 -0.191 RESID 349 (L): N 125.369 125.369 117.794 7.575 RESID 349 (L): HA 4.634 4.634 4.790 -0.156 RESID 349 (L): C 175.324 175.324 174.544 0.780 RESID 349 (L): CA 53.197 53.197 51.656 1.541 RESID 349 (L): CB 41.867 41.867 41.055 0.812 RESID 349 (L): H 8.403 8.403 7.516 0.887 RESID 350 (P): HA 4.360 4.360 4.631 -0.271 RESID 350 (P): C 176.639 176.639 176.142 0.497 RESID 350 (P): CA 62.748 62.748 62.470 0.278 RESID 350 (P): CB 32.319 32.319 32.464 -0.145 RESID 351 (Q): N 121.707 121.707 123.611 -1.904 RESID 351 (Q): HA 4.428 4.428 4.505 -0.077 RESID 351 (Q): C 175.898 175.898 175.038 0.860 RESID 351 (Q): CA 55.678 55.678 54.631 1.047 RESID 351 (Q): CB 30.054 30.054 31.493 -1.439 RESID 351 (Q): H 8.255 8.255 8.627 -0.372 RESID 352 (N): N 123.275 123.275 120.727 2.548 RESID 352 (N): HA 5.470 5.470 5.529 -0.059 RESID 352 (N): C 175.324 175.324 174.870 0.454 RESID 352 (N): CA 54.009 54.009 52.043 1.966 RESID 352 (N): CB 40.414 40.414 40.191 0.223 RESID 352 (N): H 8.860 8.860 8.596 0.264 RESID 353 (I): N 119.104 119.104 116.954 2.150 RESID 353 (I): HA 4.625 4.625 4.682 -0.057 RESID 353 (I): C 173.669 173.669 174.290 -0.621 RESID 353 (I): CA 60.201 60.201 59.901 0.300 RESID 353 (I): CB 41.404 41.404 41.701 -0.297 RESID 353 (I): H 8.808 8.808 9.240 -0.432 RESID 354 (Q): N 122.671 122.671 123.062 -0.391 RESID 354 (Q): HA 5.586 5.586 5.493 0.093 RESID 354 (Q): C 174.274 174.274 174.873 -0.599 RESID 354 (Q): CA 54.491 54.491 54.575 -0.084 RESID 354 (Q): CB 31.120 31.120 31.305 -0.185 RESID 354 (Q): H 8.021 8.021 8.309 -0.288 RESID 355 (F): N 120.679 120.679 122.498 -1.819 RESID 355 (F): HA 4.635 4.635 4.714 -0.079 RESID 355 (F): C 174.715 174.715 174.726 -0.011 RESID 355 (F): CA 57.226 57.226 56.603 0.623 RESID 355 (F): CB 45.969 45.969 43.633 2.336 RESID 355 (F): H 8.403 8.403 9.246 -0.843 RESID 356 (S): N 116.116 116.116 118.513 -2.397 RESID 356 (S): HA 5.020 5.020 5.425 -0.405 RESID 356 (S): C 174.917 174.917 174.690 0.227 RESID 356 (S): CA 56.110 56.110 56.406 -0.296 RESID 356 (S): CB 63.879 63.879 63.385 0.494 RESID 356 (S): H 8.757 8.757 8.683 0.074 RESID 357 (P): HA 3.776 3.776 4.496 -0.720 RESID 357 (P): C 176.155 176.155 177.939 -1.784 RESID 357 (P): CA 64.886 64.886 65.182 -0.296 RESID 357 (P): CB 31.222 31.222 31.570 -0.348 RESID 358 (S): N 107.859 107.859 110.651 -2.792 RESID 358 (S): HA 4.388 4.388 4.421 -0.033 RESID 358 (S): C 173.972 173.972 174.366 -0.394 RESID 358 (S): CA 57.728 57.728 58.106 -0.378 RESID 358 (S): CB 63.879 63.879 62.792 1.087 RESID 358 (S): H 7.636 7.636 8.188 -0.552 RESID 359 (A): N 126.012 126.012 125.590 0.422 RESID 359 (A): HA 4.320 4.320 4.429 -0.109 RESID 359 (A): C 177.288 177.288 176.079 1.209 RESID 359 (A): CA 52.849 52.849 52.041 0.808 RESID 359 (A): CB 19.372 19.372 20.526 -1.154 RESID 359 (A): H 7.937 7.937 7.992 -0.055 RESID 360 (K): N 119.699 119.699 122.088 -2.389 RESID 360 (K): HA 4.751 4.751 4.815 -0.064 RESID 360 (K): C 179.638 179.638 177.513 2.125 RESID 360 (K): CA 54.815 54.815 55.108 -0.293 RESID 360 (K): CB 33.127 33.127 33.930 -0.803 RESID 360 (K): H 8.523 8.523 9.374 -0.851 RESID 361 (L): N 123.297 123.297 123.218 0.079 RESID 361 (L): HA 3.828 3.828 3.900 -0.072 RESID 361 (L): C 178.714 178.714 178.291 0.423 RESID 361 (L): CA 58.321 58.321 58.545 -0.224 RESID 361 (L): CB 40.240 40.240 41.650 -1.410 RESID 361 (L): H 8.383 8.383 8.178 0.205 RESID 362 (Q): N 117.900 117.900 118.220 -0.320 RESID 362 (Q): HA 3.621 3.621 4.004 -0.383 RESID 362 (Q): C 176.370 176.370 177.965 -1.595 RESID 362 (Q): CA 58.547 58.547 58.847 -0.300 RESID 362 (Q): CB 29.442 29.442 28.108 1.334 RESID 362 (Q): H 8.766 8.766 8.131 0.635 RESID 363 (E): N 116.341 116.341 119.656 -3.315 RESID 363 (E): HA 4.201 4.201 4.055 0.146 RESID 363 (E): C 180.135 180.135 179.187 0.948 RESID 363 (E): CA 59.669 59.669 59.212 0.457 RESID 363 (E): CB 29.870 29.870 29.398 0.472 RESID 363 (E): H 7.783 7.783 7.556 0.227 RESID 364 (V): N 120.647 120.647 119.845 0.802 RESID 364 (V): HA 3.421 3.421 3.471 -0.050 RESID 364 (V): C 177.380 177.380 178.106 -0.726 RESID 364 (V): CA 65.433 65.433 66.060 -0.627 RESID 364 (V): CB 30.964 30.964 31.251 -0.287 RESID 364 (V): H 7.224 7.224 7.360 -0.136 RESID 365 (L): N 120.743 120.743 120.162 0.581 RESID 365 (L): HA 3.916 3.916 3.868 0.048 RESID 365 (L): C 178.974 178.974 178.859 0.115 RESID 365 (L): CA 58.612 58.612 58.245 0.367 RESID 365 (L): CB 41.425 41.425 41.137 0.288 RESID 365 (L): H 7.517 7.517 7.453 0.064 RESID 366 (D): N 119.329 119.329 119.393 -0.064 RESID 366 (D): HA 4.306 4.306 4.502 -0.196 RESID 366 (D): C 177.992 177.992 179.313 -1.321 RESID 366 (D): CA 57.405 57.405 58.002 -0.597 RESID 366 (D): CB 40.265 40.265 40.887 -0.622 RESID 366 (D): H 8.805 8.805 8.060 0.745 RESID 367 (Y): N 121.643 121.643 120.587 1.056 RESID 367 (Y): HA 4.305 4.305 4.236 0.069 RESID 367 (Y): C 177.701 177.701 176.964 0.737 RESID 367 (Y): CA 61.777 61.777 60.673 1.104 RESID 367 (Y): CB 38.801 38.801 38.872 -0.071 RESID 367 (Y): H 7.718 7.718 7.947 -0.229 RESID 368 (L): N 118.414 118.414 119.169 -0.755 RESID 368 (L): HA 3.910 3.910 4.050 -0.140 RESID 368 (L): C 178.019 178.019 177.739 0.280 RESID 368 (L): CA 57.773 57.773 57.404 0.369 RESID 368 (L): CB 42.032 42.032 42.311 -0.279 RESID 368 (L): H 8.060 8.060 7.789 0.271 RESID 369 (T): N 106.606 106.606 109.964 -3.358 RESID 369 (T): HA 4.507 4.507 4.329 0.178 RESID 369 (T): C 176.576 176.576 173.839 2.737 RESID 369 (T): CA 63.245 63.245 63.190 0.056 RESID 369 (T): CB 70.517 70.517 70.034 0.483 RESID 369 (T): H 8.017 8.017 7.664 0.353 RESID 370 (N): N 118.847 118.847 119.668 -0.821 RESID 370 (N): HA 4.846 4.846 4.897 -0.051 RESID 370 (N): C 176.455 176.455 175.117 1.338 RESID 370 (N): CA 53.944 53.944 52.364 1.580 RESID 370 (N): CB 39.718 39.718 41.499 -1.781 RESID 370 (N): H 8.149 8.149 8.417 -0.268 RESID 371 (S): N 116.888 116.888 118.198 -1.310 RESID 371 (S): HA 4.375 4.375 4.411 -0.036 RESID 371 (S): C 176.257 176.257 175.183 1.074 RESID 371 (S): CA 59.603 59.603 61.073 -1.470 RESID 371 (S): CB 63.792 63.792 63.657 0.135 RESID 371 (S): H 7.889 7.889 8.728 -0.839 RESID 372 (A): N 128.743 128.743 121.206 7.537 RESID 372 (A): HA 4.228 4.228 4.406 -0.178 RESID 372 (A): C 178.538 178.538 179.914 -1.376 RESID 372 (A): CA 54.491 54.491 53.798 0.693 RESID 372 (A): CB 18.772 18.772 18.322 0.450 RESID 372 (A): H 8.836 8.836 8.357 0.479 RESID 373 (S): N 110.751 110.751 114.678 -3.927 RESID 373 (S): HA 4.426 4.426 4.373 0.053 RESID 373 (S): C 174.548 174.548 175.529 -0.981 RESID 373 (S): CA 59.415 59.415 60.505 -1.089 RESID 373 (S): CB 63.394 63.394 62.832 0.562 RESID 373 (S): H 8.069 8.069 8.345 -0.276 RESID 374 (L): N 122.012 122.012 120.029 1.983 RESID 374 (L): HA 4.465 4.465 4.449 0.016 RESID 374 (L): C 175.716 175.716 176.632 -0.916 RESID 374 (L): CA 56.132 56.132 53.846 2.287 RESID 374 (L): CB 44.295 44.295 41.531 2.764 RESID 374 (L): H 7.547 7.547 7.967 -0.420 RESID 375 (Q): N 116.052 116.052 118.567 -2.515 RESID 375 (Q): HA 4.003 4.003 4.035 -0.032 RESID 375 (Q): C 175.498 175.498 176.680 -1.182 RESID 375 (Q): CA 56.434 56.434 58.266 -1.831 RESID 375 (Q): CB 27.948 27.948 28.127 -0.178 RESID 375 (Q): H 8.060 8.060 7.531 0.529 RESID 376 (M): N 117.691 117.691 116.051 1.640 RESID 376 (M): HA 4.283 4.283 4.611 -0.328 RESID 376 (M): C 175.843 175.843 176.474 -0.631 RESID 376 (M): CA 57.728 57.728 56.344 1.384 RESID 376 (M): CB 33.451 33.451 33.148 0.303 RESID 376 (M): H 8.211 8.211 7.990 0.221 RESID 377 (K): N 122.028 122.028 120.252 1.776 RESID 377 (K): HA 4.414 4.414 4.295 0.119 RESID 377 (K): C 177.837 177.837 176.500 1.337 RESID 377 (K): CA 58.052 58.052 56.371 1.681 RESID 377 (K): CB 34.994 34.994 32.420 2.574 RESID 377 (K): H 9.461 9.461 8.165 1.296 RESID 378 (S): N 115.056 115.056 116.278 -1.222 RESID 378 (S): HA 4.650 4.650 4.379 0.271 RESID 378 (S): C 172.026 172.026 173.190 -1.164 RESID 378 (S): CA 55.038 55.038 56.225 -1.187 RESID 378 (S): CB 62.908 62.908 63.415 -0.507 RESID 378 (S): H 10.101 10.101 7.398 2.703 RESID 379 (P): HA 5.043 5.043 4.476 0.567 RESID 379 (P): C 175.422 175.422 175.361 0.061 RESID 379 (P): CA 63.792 63.792 63.116 0.676 RESID 379 (P): CB 33.703 33.703 32.448 1.255 RESID 380 (A): N 121.498 121.498 123.042 -1.544 RESID 380 (A): HA 5.137 5.137 4.841 0.295 RESID 380 (A): C 177.313 177.313 175.809 1.504 RESID 380 (A): CA 50.661 50.661 50.648 0.013 RESID 380 (A): CB 22.118 22.118 22.441 -0.323 RESID 380 (A): H 8.894 8.894 8.897 -0.003 RESID 381 (I): N 120.470 120.470 123.768 -3.298 RESID 381 (I): HA 4.967 4.967 4.678 0.289 RESID 381 (I): C 175.314 175.314 175.510 -0.196 RESID 381 (I): CA 61.056 61.056 60.366 0.690 RESID 381 (I): CB 41.364 41.364 39.592 1.772 RESID 381 (I): H 9.038 9.038 8.797 0.241 RESID 382 (T): N 123.297 123.297 123.874 -0.577 RESID 382 (T): HA 5.252 5.252 5.092 0.160 RESID 382 (T): C 172.289 172.289 172.519 -0.230 RESID 382 (T): CA 60.977 60.977 61.050 -0.073 RESID 382 (T): CB 71.919 71.919 71.657 0.262 RESID 382 (T): H 9.363 9.363 9.200 0.163 RESID 383 (A): N 123.340 123.340 127.006 -3.666 RESID 383 (A): HA 4.935 4.935 4.882 0.053 RESID 383 (A): C 175.743 175.743 175.348 0.395 RESID 383 (A): CA 51.147 51.147 50.346 0.801 RESID 383 (A): CB 22.758 22.758 22.595 0.163 RESID 383 (A): H 8.896 8.896 9.259 -0.363 RESID 384 (T): N 118.815 118.815 118.858 -0.043 RESID 384 (T): HA 4.892 4.892 5.150 -0.258 RESID 384 (T): C 174.098 174.098 173.887 0.211 RESID 384 (T): CA 62.310 62.310 62.334 -0.024 RESID 384 (T): CB 69.263 69.263 69.527 -0.264 RESID 384 (T): H 8.968 8.968 8.742 0.226 RESID 385 (L): N 128.711 128.711 127.733 0.978 RESID 385 (L): HA 4.791 4.791 4.697 0.094 RESID 385 (L): C 176.479 176.479 175.869 0.610 RESID 385 (L): CA 53.944 53.944 53.948 -0.004 RESID 385 (L): CB 44.966 44.966 44.571 0.395 RESID 385 (L): H 8.667 8.667 9.120 -0.453 RESID 386 (E): N 124.470 124.470 127.275 -2.805 RESID 386 (E): HA 3.936 3.936 3.913 0.023 RESID 386 (E): C 176.878 176.878 176.303 0.575 RESID 386 (E): CA 57.226 57.226 56.555 0.671 RESID 386 (E): CB 27.735 27.735 29.117 -1.382 RESID 386 (E): H 9.547 9.547 9.341 0.206 RESID 387 (G): N 104.068 104.068 104.228 -0.160 RESID 387 (G): C 173.993 173.993 173.658 0.335 RESID 387 (G): CA 45.596 45.596 44.868 0.728 RESID 387 (G): H 8.578 8.578 8.263 0.315 RESID 388 (K): N 120.422 120.422 121.707 -1.285 RESID 388 (K): HA 4.701 4.701 4.539 0.162 RESID 388 (K): C 175.054 175.054 174.984 0.070 RESID 388 (K): CA 54.491 54.491 54.918 -0.427 RESID 388 (K): CB 34.968 34.968 34.616 0.352 RESID 388 (K): H 7.826 7.826 7.822 0.004 RESID 389 (N): N 122.606 122.606 123.033 -0.427 RESID 389 (N): HA 4.895 4.895 5.289 -0.394 RESID 389 (N): C 174.905 174.905 174.650 0.255 RESID 389 (N): CA 53.944 53.944 53.286 0.658 RESID 389 (N): CB 39.229 39.229 39.754 -0.525 RESID 389 (N): H 8.827 8.827 8.803 0.024 RESID 390 (R): N 125.867 125.867 126.871 -1.004 RESID 390 (R): HA 4.756 4.756 4.640 0.116 RESID 390 (R): C 175.224 175.224 174.887 0.337 RESID 390 (R): CA 54.491 54.491 53.990 0.501 RESID 390 (R): CB 32.973 32.973 31.759 1.214 RESID 390 (R): H 9.220 9.220 9.135 0.085 RESID 391 (T): N 122.574 122.574 120.331 2.243 RESID 391 (T): HA 4.289 4.289 4.367 -0.078 RESID 391 (T): C 174.010 174.010 174.593 -0.583 RESID 391 (T): CA 63.509 63.509 62.588 0.921 RESID 391 (T): CB 68.716 68.716 69.298 -0.582 RESID 391 (T): H 8.940 8.940 8.688 0.252 RESID 392 (L): N 128.647 128.647 128.256 0.391 RESID 392 (L): HA 4.339 4.339 4.480 -0.141 RESID 392 (L): C 176.670 176.670 176.246 0.424 RESID 392 (L): CA 56.132 56.132 56.113 0.019 RESID 392 (L): CB 42.678 42.678 42.827 -0.149 RESID 392 (L): H 9.096 9.096 8.952 0.144 RESID 393 (Y): N 113.514 113.514 117.835 -4.321 RESID 393 (Y): HA 4.618 4.618 4.497 0.121 RESID 393 (Y): C 173.455 173.455 175.813 -2.358 RESID 393 (Y): CA 59.415 59.415 58.700 0.715 RESID 393 (Y): CB 41.384 41.384 41.631 -0.247 RESID 393 (Y): H 7.562 7.562 7.741 -0.179 RESID 402 (E): N 128.181 128.181 117.244 10.937 RESID 402 (E): H 8.645 8.645 8.605 0.040 RESID 403 (R): N 117.080 117.080 120.553 -3.473 RESID 403 (R): HA 4.302 4.302 4.262 0.040 RESID 403 (R): CA 58.321 58.321 58.542 -0.221 RESID 403 (R): CB 31.165 31.165 30.661 0.504 RESID 403 (R): H 8.278 8.278 8.760 -0.482 RESID 404 (T): N 108.390 108.390 106.864 1.526 RESID 404 (T): HA 4.932 4.932 4.708 0.224 RESID 404 (T): H 8.301 8.301 7.853 0.448 RESID 405 (R): N 126.639 126.639 122.513 4.126 RESID 405 (R): H 8.549 8.549 8.077 0.472 RESID 406 (P): HA 4.431 4.431 4.415 0.016 RESID 406 (P): C 178.434 178.434 177.691 0.743 RESID 406 (P): CA 65.980 65.980 64.806 1.174 RESID 406 (P): CB 31.348 31.348 32.284 -0.936 RESID 407 (N): N 114.574 114.574 117.408 -2.834 RESID 407 (N): HA 4.390 4.390 4.488 -0.098 RESID 407 (N): C 177.863 177.863 177.770 0.093 RESID 407 (N): CA 55.308 55.308 55.779 -0.471 RESID 407 (N): CB 37.530 37.530 37.647 -0.117 RESID 407 (N): H 8.481 8.481 8.432 0.049 RESID 408 (L): N 115.667 115.667 117.888 -2.221 RESID 408 (L): HA 3.861 3.861 4.242 -0.381 RESID 408 (L): C 177.708 177.708 178.317 -0.609 RESID 408 (L): CA 57.667 57.667 57.071 0.597 RESID 408 (L): CB 41.706 41.706 41.643 0.063 RESID 408 (L): H 8.022 8.022 8.238 -0.216 RESID 409 (S): N 109.209 109.209 111.715 -2.506 RESID 409 (S): HA 4.588 4.588 4.407 0.181 RESID 409 (S): C 173.870 173.870 174.172 -0.302 RESID 409 (S): CA 58.321 58.321 58.639 -0.318 RESID 409 (S): CB 63.855 63.855 63.424 0.431 RESID 409 (S): H 7.232 7.232 7.558 -0.326 RESID 410 (K): N 122.735 122.735 120.641 2.094 RESID 410 (K): HA 4.609 4.609 4.541 0.068 RESID 410 (K): C 175.946 175.946 176.340 -0.394 RESID 410 (K): CA 55.463 55.463 53.823 1.640 RESID 410 (K): CB 34.422 34.422 33.932 0.490 RESID 410 (K): H 7.543 7.543 7.192 0.351 RESID 411 (T): N 110.944 110.944 110.718 0.226 RESID 411 (T): HA 5.003 5.003 4.875 0.128 RESID 411 (T): C 176.038 176.038 176.519 -0.481 RESID 411 (T): CA 60.221 60.221 60.459 -0.238 RESID 411 (T): CB 70.956 70.956 70.943 0.013 RESID 411 (T): H 8.980 8.980 8.108 0.872 RESID 412 (L): N 118.076 118.076 121.052 -2.976 RESID 412 (L): HA 3.961 3.961 4.001 -0.040 RESID 412 (L): C 179.227 179.227 178.875 0.352 RESID 412 (L): CA 58.321 58.321 58.712 -0.391 RESID 412 (L): CB 39.914 39.914 41.499 -1.585 RESID 412 (L): H 8.434 8.434 8.865 -0.431 RESID 413 (K): N 116.373 116.373 119.805 -3.432 RESID 413 (K): HA 4.285 4.285 3.904 0.381 RESID 413 (K): C 181.338 181.338 179.451 1.887 RESID 413 (K): CA 58.868 58.868 59.224 -0.356 RESID 413 (K): CB 32.606 32.606 32.188 0.418 RESID 413 (K): H 8.171 8.171 7.657 0.514 RESID 414 (E): N 123.731 123.731 118.745 4.986 RESID 414 (E): HA 4.072 4.072 4.060 0.012 RESID 414 (E): C 179.202 179.202 177.996 1.206 RESID 414 (E): CA 58.868 58.868 58.462 0.406 RESID 414 (E): CB 29.566 29.566 29.555 0.011 RESID 414 (E): H 8.326 8.326 7.634 0.692 RESID 415 (L): N 119.008 119.008 116.632 2.376 RESID 415 (L): HA 4.218 4.218 4.189 0.029 RESID 415 (L): C 176.505 176.505 177.132 -0.627 RESID 415 (L): CA 55.822 55.822 55.005 0.817 RESID 415 (L): CB 43.012 43.012 42.031 0.981 RESID 415 (L): H 7.993 7.993 7.509 0.484 RESID 416 (G): N 105.578 105.578 105.975 -0.397 RESID 416 (G): C 174.505 174.505 174.667 -0.162 RESID 416 (G): CA 45.191 45.191 44.919 0.272 RESID 416 (G): H 7.880 7.880 7.586 0.294 RESID 417 (L): N 119.201 119.201 121.833 -2.632 RESID 417 (L): HA 4.599 4.599 4.629 -0.030 RESID 417 (L): C 176.208 176.208 176.403 -0.195 RESID 417 (L): CA 54.815 54.815 54.751 0.064 RESID 417 (L): CB 41.867 41.867 42.985 -1.118 RESID 417 (L): H 7.466 7.466 7.543 -0.077 RESID 418 (V): N 112.871 112.871 116.499 -3.628 RESID 418 (V): HA 4.782 4.782 4.467 0.315 RESID 418 (V): C 174.804 174.804 175.025 -0.221 RESID 418 (V): CA 59.070 59.070 59.178 -0.108 RESID 418 (V): CB 35.557 35.557 34.927 0.630 RESID 418 (V): H 8.003 8.003 8.137 -0.134 RESID 419 (D): N 119.972 119.972 120.174 -0.202 RESID 419 (D): HA 3.593 3.593 4.742 -1.149 RESID 419 (D): C 177.545 177.545 177.136 0.409 RESID 419 (D): CA 56.419 56.419 55.068 1.351 RESID 419 (D): CB 42.035 42.035 40.831 1.204 RESID 419 (D): H 8.250 8.250 8.520 -0.270 RESID 420 (G): N 116.020 116.020 111.979 4.041 RESID 420 (G): C 173.763 173.763 174.586 -0.823 RESID 420 (G): CA 45.354 45.354 44.669 0.685 RESID 420 (G): H 8.704 8.704 8.595 0.109 RESID 421 (Q): N 121.514 121.514 120.889 0.625 RESID 421 (Q): HA 4.048 4.048 4.203 -0.155 RESID 421 (Q): C 175.023 175.023 174.574 0.449 RESID 421 (Q): CA 56.709 56.709 55.803 0.906 RESID 421 (Q): CB 29.511 29.511 29.663 -0.152 RESID 421 (Q): H 7.867 7.867 7.442 0.425 RESID 422 (E): N 123.859 123.859 125.286 -1.427 RESID 422 (E): HA 5.186 5.186 4.789 0.397 RESID 422 (E): C 176.877 176.877 175.811 1.066 RESID 422 (E): CA 55.786 55.786 55.837 -0.051 RESID 422 (E): CB 31.509 31.509 30.421 1.088 RESID 422 (E): H 8.568 8.568 8.637 -0.069 RESID 423 (L): N 125.867 125.867 125.909 -0.042 RESID 423 (L): HA 5.080 5.080 4.547 0.533 RESID 423 (L): C 174.470 174.470 175.554 -1.084 RESID 423 (L): CA 53.686 53.686 53.747 -0.061 RESID 423 (L): CB 44.966 44.966 44.135 0.831 RESID 423 (L): H 9.313 9.313 9.156 0.157 RESID 424 (A): N 126.044 126.044 126.668 -0.624 RESID 424 (A): HA 5.206 5.206 4.783 0.423 RESID 424 (A): C 176.786 176.786 175.756 1.030 RESID 424 (A): CA 51.049 51.049 50.759 0.290 RESID 424 (A): CB 20.453 20.453 20.399 0.054 RESID 424 (A): H 8.918 8.918 9.179 -0.261 RESID 425 (V): N 124.759 124.759 124.566 0.193 RESID 425 (V): HA 5.344 5.344 5.231 0.113 RESID 425 (V): C 173.757 173.757 175.272 -1.515 RESID 425 (V): CA 60.886 60.886 60.486 0.400 RESID 425 (V): CB 34.908 34.908 34.017 0.891 RESID 425 (V): H 9.357 9.357 8.985 0.372 RESID 426 (A): N 129.353 129.353 129.637 -0.284 RESID 426 (A): HA 5.045 5.045 4.880 0.165 RESID 426 (A): C 175.938 175.938 175.133 0.805 RESID 426 (A): CA 50.133 50.133 49.851 0.282 RESID 426 (A): CB 22.758 22.758 22.990 -0.232 RESID 426 (A): H 8.502 8.502 9.324 -0.822 RESID 427 (D): N 120.165 120.165 121.285 -1.120 RESID 427 (D): HA 5.100 5.100 5.019 0.081 RESID 427 (D): C 176.669 176.669 176.240 0.429 RESID 427 (D): CA 54.491 54.491 52.417 2.074 RESID 427 (D): CB 46.891 46.891 44.617 2.274 RESID 427 (D): H 8.906 8.906 8.165 0.741 RESID 428 (V): N 119.201 119.201 116.704 2.497 RESID 428 (V): HA 4.153 4.153 4.220 -0.067 RESID 428 (V): C 177.085 177.085 176.817 0.268 RESID 428 (V): CA 63.992 63.992 64.400 -0.408 RESID 428 (V): CB 31.772 31.772 31.694 0.078 RESID 428 (V): H 8.114 8.114 8.634 -0.520 RESID 429 (T): N 110.173 110.173 112.221 -2.048 RESID 429 (T): HA 4.235 4.235 4.515 -0.280 RESID 429 (T): C 174.905 174.905 174.986 -0.081 RESID 429 (T): CA 63.533 63.533 62.672 0.862 RESID 429 (T): CB 70.613 70.613 69.531 1.082 RESID 429 (T): H 7.899 7.899 8.908 -1.009 RESID 430 (T): N 116.438 116.438 115.259 1.179 RESID 430 (T): HA 5.132 5.132 4.904 0.228 RESID 430 (T): C 173.160 173.160 172.730 0.430 RESID 430 (T): CA 57.863 57.863 58.715 -0.853 RESID 430 (T): CB 71.050 71.050 70.718 0.332 RESID 430 (T): H 7.810 7.810 8.247 -0.437 RESID 431 (P): HA 4.582 4.582 4.459 0.123 RESID 431 (P): CA 64.086 64.086 63.310 0.776 RESID 431 (P): CB 31.995 31.995 32.195 -0.200 RESID 432 (Q): N 117.241 117.241 119.040 -1.799 RESID 432 (Q): HA 4.618 4.618 4.259 0.359 RESID 432 (Q): C 175.653 175.653 175.482 0.171 RESID 432 (Q): CA 54.491 54.491 55.992 -1.501 RESID 432 (Q): CB 30.799 30.799 28.865 1.934 RESID 432 (Q): H 7.786 7.786 7.789 -0.003 RESID 433 (T): N 119.651 119.651 118.008 1.643 RESID 433 (T): HA 4.440 4.440 4.961 -0.521 RESID 433 (T): C 173.939 173.939 174.413 -0.474 RESID 433 (T): CA 63.792 63.792 60.835 2.957 RESID 433 (T): CB 70.357 70.357 69.760 0.597 RESID 433 (T): H 8.460 8.460 8.355 0.105 RESID 434 (V): N 128.068 128.068 124.811 3.257 RESID 434 (V): HA 4.153 4.153 4.741 -0.588 RESID 434 (V): C 174.083 174.083 174.286 -0.203 RESID 434 (V): CA 61.827 61.827 59.886 1.942 RESID 434 (V): CB 33.937 33.937 33.611 0.326 RESID 434 (V): H 9.275 9.275 8.771 0.504 RESID 435 (L): N 125.755 125.755 123.948 1.807 RESID 435 (L): HA 5.304 5.304 5.368 -0.064 RESID 435 (L): C 176.455 176.455 176.042 0.413 RESID 435 (L): CA 53.396 53.396 53.253 0.143 RESID 435 (L): CB 44.023 44.023 44.014 0.009 RESID 435 (L): H 8.169 8.169 8.339 -0.170 RESID 436 (F): N 120.743 120.743 121.832 -1.089 RESID 436 (F): HA 5.314 5.314 5.728 -0.414 RESID 436 (F): C 174.788 174.788 175.101 -0.313 RESID 436 (F): CA 56.327 56.327 56.138 0.189 RESID 436 (F): CB 43.330 43.330 43.319 0.011 RESID 436 (F): H 9.222 9.222 9.290 -0.068 RESID 437 (K): N 123.120 123.120 123.269 -0.149 RESID 437 (K): HA 4.708 4.708 5.312 -0.604 RESID 437 (K): C 174.606 174.606 174.975 -0.369 RESID 437 (K): CA 55.139 55.139 55.222 -0.083 RESID 437 (K): CB 34.269 34.269 34.960 -0.691 RESID 437 (K): H 8.908 8.908 9.203 -0.295 RESID 438 (L): N 128.422 128.422 126.670 1.752 RESID 438 (L): HA 4.480 4.480 4.896 -0.416 RESID 438 (L): C 175.327 175.327 174.695 0.632 RESID 438 (L): CA 55.139 55.139 53.432 1.706 RESID 438 (L): CB 43.976 43.976 43.305 0.671 RESID 438 (L): H 8.755 8.755 8.530 0.225 RESID 439 (H): N 123.859 123.859 126.543 -2.684 RESID 439 (H): HA 5.180 5.180 4.851 0.329 RESID 439 (H): C 174.297 174.297 173.640 0.657 RESID 439 (H): CA 53.396 53.396 54.199 -0.803 RESID 439 (H): CB 30.786 30.786 32.897 -2.111 RESID 439 (H): H 8.891 8.891 9.254 -0.363 RESID 440 (F): N 123.544 123.544 124.039 -0.495 RESID 440 (F): HA 6.231 6.231 5.721 0.510 RESID 440 (F): C 178.229 178.229 176.520 1.709 RESID 440 (F): CA 53.690 53.690 57.428 -3.738 RESID 440 (F): CB 39.477 39.477 40.225 -0.748 RESID 440 (F): H 8.896 8.896 8.883 0.013 RESID 441 (T): N 114.382 114.382 120.156 -5.774 RESID 441 (T): HA 4.617 4.617 4.684 -0.067 RESID 441 (T): C 173.867 173.867 173.508 0.359 RESID 441 (T): CA 61.327 61.327 61.253 0.074 RESID 441 (T): CB 69.561 69.561 70.386 -0.825 RESID 441 (T): H 7.973 7.973 8.986 -1.013 N HA C CA CB H RESID 348 (Q): 0.542 0.076 -0.208 -0.519 0.498 -0.191 RESID 349 (L): 7.575 -0.156 0.780 1.541 0.812 0.887 RESID 350 (P): ----- -0.271 0.497 0.278 -0.145 ----- RESID 351 (Q): -1.904 -0.077 0.860 1.047 -1.439 -0.372 RESID 352 (N): 2.548 -0.059 0.454 1.966 0.223 0.264 RESID 353 (I): 2.150 -0.057 -0.621 0.300 -0.297 -0.432 RESID 354 (Q): -0.391 0.093 -0.599 -0.084 -0.185 -0.288 RESID 355 (F): -1.819 -0.079 -0.011 0.623 2.336 -0.843 RESID 356 (S): -2.397 -0.405 0.227 -0.296 0.494 0.074 RESID 357 (P): ----- -0.720 -1.784 -0.296 -0.348 ----- RESID 358 (S): -2.792 -0.033 -0.394 -0.378 1.087 -0.552 RESID 359 (A): 0.422 -0.109 1.209 0.808 -1.154 -0.055 RESID 360 (K): -2.389 -0.064 2.125 -0.293 -0.803 -0.851 RESID 361 (L): 0.079 -0.072 0.423 -0.224 -1.410 0.205 RESID 362 (Q): -0.320 -0.383 -1.595 -0.300 1.334 0.635 RESID 363 (E): -3.315 0.146 0.948 0.457 0.472 0.227 RESID 364 (V): 0.802 -0.050 -0.726 -0.627 -0.287 -0.136 RESID 365 (L): 0.581 0.048 0.115 0.367 0.288 0.064 RESID 366 (D): -0.064 -0.196 -1.321 -0.597 -0.622 0.745 RESID 367 (Y): 1.056 0.069 0.737 1.104 -0.071 -0.229 RESID 368 (L): -0.755 -0.140 0.280 0.369 -0.279 0.271 RESID 369 (T): -3.358 0.178 2.737 0.056 0.483 0.353 RESID 370 (N): -0.821 -0.051 1.338 1.580 -1.781 -0.268 RESID 371 (S): -1.310 -0.036 1.074 -1.470 0.135 -0.839 RESID 372 (A): 7.537 -0.178 -1.376 0.693 0.450 0.479 RESID 373 (S): -3.927 0.053 -0.981 -1.089 0.562 -0.276 RESID 374 (L): 1.983 0.016 -0.916 2.287 2.764 -0.420 RESID 375 (Q): -2.515 -0.032 -1.182 -1.831 -0.178 0.529 RESID 376 (M): 1.640 -0.328 -0.631 1.384 0.303 0.221 RESID 377 (K): 1.776 0.119 1.337 1.681 2.574 1.296 RESID 378 (S): -1.222 0.271 -1.164 -1.187 -0.507 2.703 RESID 379 (P): ----- 0.567 0.061 0.676 1.255 ----- RESID 380 (A): -1.544 0.295 1.504 0.013 -0.323 -0.003 RESID 381 (I): -3.298 0.289 -0.196 0.690 1.772 0.241 RESID 382 (T): -0.577 0.160 -0.230 -0.073 0.262 0.163 RESID 383 (A): -3.666 0.053 0.395 0.801 0.163 -0.363 RESID 384 (T): -0.043 -0.258 0.211 -0.024 -0.264 0.226 RESID 385 (L): 0.978 0.094 0.610 -0.004 0.395 -0.453 RESID 386 (E): -2.805 0.023 0.575 0.671 -1.382 0.206 RESID 387 (G): -0.160 ----- 0.335 0.728 ----- 0.315 RESID 388 (K): -1.285 0.162 0.070 -0.427 0.352 0.004 RESID 389 (N): -0.427 -0.394 0.255 0.658 -0.525 0.024 RESID 390 (R): -1.004 0.116 0.337 0.501 1.214 0.085 RESID 391 (T): 2.243 -0.078 -0.583 0.921 -0.582 0.252 RESID 392 (L): 0.391 -0.141 0.424 0.019 -0.149 0.144 RESID 393 (Y): -4.321 0.121 -2.358 0.715 -0.247 -0.179 RESID 402 (E): 10.937 ----- ----- ----- ----- 0.040 RESID 403 (R): -3.473 0.040 ----- -0.221 0.504 -0.482 RESID 404 (T): 1.526 0.224 ----- ----- ----- 0.448 RESID 405 (R): 4.126 ----- ----- ----- ----- 0.472 RESID 406 (P): ----- 0.016 0.743 1.174 -0.936 ----- RESID 407 (N): -2.834 -0.098 0.093 -0.471 -0.117 0.049 RESID 408 (L): -2.221 -0.381 -0.609 0.597 0.063 -0.216 RESID 409 (S): -2.506 0.181 -0.302 -0.318 0.431 -0.326 RESID 410 (K): 2.094 0.068 -0.394 1.640 0.490 0.351 RESID 411 (T): 0.226 0.128 -0.481 -0.238 0.013 0.872 RESID 412 (L): -2.976 -0.040 0.352 -0.391 -1.585 -0.431 RESID 413 (K): -3.432 0.381 1.887 -0.356 0.418 0.514 RESID 414 (E): 4.986 0.012 1.206 0.406 0.011 0.692 RESID 415 (L): 2.376 0.029 -0.627 0.817 0.981 0.484 RESID 416 (G): -0.397 ----- -0.162 0.272 ----- 0.294 RESID 417 (L): -2.632 -0.030 -0.195 0.064 -1.118 -0.077 RESID 418 (V): -3.628 0.315 -0.221 -0.108 0.630 -0.134 RESID 419 (D): -0.202 -1.149 0.409 1.351 1.204 -0.270 RESID 420 (G): 4.041 ----- -0.823 0.685 ----- 0.109 RESID 421 (Q): 0.625 -0.155 0.449 0.906 -0.152 0.425 RESID 422 (E): -1.427 0.397 1.066 -0.051 1.088 -0.069 RESID 423 (L): -0.042 0.533 -1.084 -0.061 0.831 0.157 RESID 424 (A): -0.624 0.423 1.030 0.290 0.054 -0.261 RESID 425 (V): 0.193 0.113 -1.515 0.400 0.891 0.372 RESID 426 (A): -0.284 0.165 0.805 0.282 -0.232 -0.822 RESID 427 (D): -1.120 0.081 0.429 2.074 2.274 0.741 RESID 428 (V): 2.497 -0.067 0.268 -0.408 0.078 -0.520 RESID 429 (T): -2.048 -0.280 -0.081 0.862 1.082 -1.009 RESID 430 (T): 1.179 0.228 0.430 -0.853 0.332 -0.437 RESID 431 (P): ----- 0.123 ----- 0.776 -0.200 ----- RESID 432 (Q): -1.799 0.359 0.171 -1.501 1.934 -0.003 RESID 433 (T): 1.643 -0.521 -0.474 2.957 0.597 0.105 RESID 434 (V): 3.257 -0.588 -0.203 1.942 0.326 0.504 RESID 435 (L): 1.807 -0.064 0.413 0.143 0.009 -0.170 RESID 436 (F): -1.089 -0.414 -0.313 0.189 0.011 -0.068 RESID 437 (K): -0.149 -0.604 -0.369 -0.083 -0.691 -0.295 RESID 438 (L): 1.752 -0.416 0.632 1.706 0.671 0.225 RESID 439 (H): -2.684 0.329 0.657 -0.803 -2.111 -0.363 RESID 440 (F): -0.495 0.510 1.709 -3.738 -0.748 0.013 RESID 441 (T): -5.774 -0.067 0.359 0.074 -0.825 -1.013 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 81 Average Difference: 0.181 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 88 Average Difference: -0.004 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 82 Average Difference: -0.100 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 84 Average Difference: -0.284 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 0.958 ppm Count: 81 Average Difference: -0.152 +/- 0.952 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 81 Average Difference: -0.046 +/- 0.539 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.732 -0.162 RESID 347 (S): C 174.335 174.335 174.976 -0.641 RESID 347 (S): CA 58.350 58.350 57.742 0.608 RESID 347 (S): CB 63.999 63.999 65.920 -1.921 RESID 348 (Q): N 122.478 122.478 121.828 0.650 RESID 348 (Q): HA 4.430 4.430 4.408 0.022 RESID 348 (Q): C 175.651 175.651 175.747 -0.096 RESID 348 (Q): CA 55.743 55.743 56.313 -0.570 RESID 348 (Q): CB 29.750 29.750 29.109 0.641 RESID 348 (Q): H 8.532 8.532 8.590 -0.058 RESID 349 (L): N 125.369 125.369 122.840 2.529 RESID 349 (L): HA 4.634 4.634 4.590 0.044 RESID 349 (L): C 175.324 175.324 175.152 0.172 RESID 349 (L): CA 53.197 53.197 52.155 1.042 RESID 349 (L): CB 41.867 41.867 41.654 0.213 RESID 349 (L): H 8.403 8.403 7.516 0.887 RESID 350 (P): HA 4.360 4.360 4.242 0.118 RESID 350 (P): C 176.639 176.639 175.595 1.044 RESID 350 (P): CA 62.748 62.748 62.577 0.171 RESID 350 (P): CB 32.319 32.319 32.162 0.157 RESID 351 (Q): N 121.707 121.707 123.289 -1.582 RESID 351 (Q): HA 4.428 4.428 4.347 0.081 RESID 351 (Q): C 175.898 175.898 175.199 0.699 RESID 351 (Q): CA 55.678 55.678 55.288 0.390 RESID 351 (Q): CB 30.054 30.054 30.596 -0.542 RESID 351 (Q): H 8.255 8.255 8.657 -0.402 RESID 352 (N): N 123.275 123.275 122.620 0.655 RESID 352 (N): HA 5.470 5.470 5.516 -0.046 RESID 352 (N): C 175.324 175.324 174.994 0.330 RESID 352 (N): CA 54.009 54.009 52.518 1.491 RESID 352 (N): CB 40.414 40.414 40.356 0.058 RESID 352 (N): H 8.860 8.860 8.585 0.275 RESID 353 (I): N 119.104 119.104 114.594 4.510 RESID 353 (I): HA 4.625 4.625 4.739 -0.114 RESID 353 (I): C 173.669 173.669 173.801 -0.132 RESID 353 (I): CA 60.201 60.201 59.216 0.985 RESID 353 (I): CB 41.404 41.404 41.853 -0.450 RESID 353 (I): H 8.808 8.808 9.036 -0.228 RESID 354 (Q): N 122.671 122.671 119.834 2.837 RESID 354 (Q): HA 5.586 5.586 5.510 0.076 RESID 354 (Q): C 174.274 174.274 174.184 0.090 RESID 354 (Q): CA 54.491 54.491 53.966 0.525 RESID 354 (Q): CB 31.120 31.120 31.864 -0.744 RESID 354 (Q): H 8.021 8.021 8.046 -0.025 RESID 355 (F): N 120.679 120.679 122.460 -1.781 RESID 355 (F): HA 4.635 4.635 4.708 -0.073 RESID 355 (F): C 174.715 174.715 174.710 0.005 RESID 355 (F): CA 57.226 57.226 56.381 0.845 RESID 355 (F): CB 45.969 45.969 43.563 2.406 RESID 355 (F): H 8.403 8.403 9.126 -0.723 RESID 356 (S): N 116.116 116.116 117.950 -1.834 RESID 356 (S): HA 5.020 5.020 5.454 -0.434 RESID 356 (S): C 174.917 174.917 174.386 0.531 RESID 356 (S): CA 56.110 56.110 56.091 0.019 RESID 356 (S): CB 63.879 63.879 62.943 0.937 RESID 356 (S): H 8.757 8.757 8.669 0.088 RESID 357 (P): HA 3.776 3.776 4.277 -0.501 RESID 357 (P): C 176.155 176.155 177.878 -1.723 RESID 357 (P): CA 64.886 64.886 65.539 -0.653 RESID 357 (P): CB 31.222 31.222 31.743 -0.521 RESID 358 (S): N 107.859 107.859 112.021 -4.162 RESID 358 (S): HA 4.388 4.388 4.501 -0.113 RESID 358 (S): C 173.972 173.972 174.081 -0.109 RESID 358 (S): CA 57.728 57.728 58.831 -1.103 RESID 358 (S): CB 63.879 63.879 62.743 1.136 RESID 358 (S): H 7.636 7.636 8.192 -0.556 RESID 359 (A): N 126.012 126.012 125.042 0.970 RESID 359 (A): HA 4.320 4.320 4.319 0.001 RESID 359 (A): C 177.288 177.288 176.125 1.163 RESID 359 (A): CA 52.849 52.849 52.012 0.837 RESID 359 (A): CB 19.372 19.372 20.355 -0.983 RESID 359 (A): H 7.937 7.937 8.060 -0.123 RESID 360 (K): N 119.699 119.699 121.647 -1.948 RESID 360 (K): HA 4.751 4.751 4.816 -0.065 RESID 360 (K): C 179.638 179.638 177.567 2.071 RESID 360 (K): CA 54.815 54.815 54.949 -0.134 RESID 360 (K): CB 33.127 33.127 33.787 -0.660 RESID 360 (K): H 8.523 8.523 9.195 -0.672 RESID 361 (L): N 123.297 123.297 122.353 0.944 RESID 361 (L): HA 3.828 3.828 3.908 -0.080 RESID 361 (L): C 178.714 178.714 178.182 0.532 RESID 361 (L): CA 58.321 58.321 57.693 0.628 RESID 361 (L): CB 40.240 40.240 41.549 -1.309 RESID 361 (L): H 8.383 8.383 8.408 -0.025 RESID 362 (Q): N 117.900 117.900 118.252 -0.352 RESID 362 (Q): HA 3.621 3.621 3.875 -0.254 RESID 362 (Q): C 176.370 176.370 177.981 -1.611 RESID 362 (Q): CA 58.547 58.547 59.246 -0.699 RESID 362 (Q): CB 29.442 29.442 28.332 1.110 RESID 362 (Q): H 8.766 8.766 7.798 0.968 RESID 363 (E): N 116.341 116.341 118.677 -2.336 RESID 363 (E): HA 4.201 4.201 4.119 0.082 RESID 363 (E): C 180.135 180.135 179.038 1.097 RESID 363 (E): CA 59.669 59.669 59.370 0.299 RESID 363 (E): CB 29.870 29.870 29.080 0.790 RESID 363 (E): H 7.783 7.783 7.655 0.128 RESID 364 (V): N 120.647 120.647 118.790 1.857 RESID 364 (V): HA 3.421 3.421 3.461 -0.040 RESID 364 (V): C 177.380 177.380 177.736 -0.356 RESID 364 (V): CA 65.433 65.433 65.686 -0.253 RESID 364 (V): CB 30.964 30.964 31.270 -0.305 RESID 364 (V): H 7.224 7.224 7.116 0.108 RESID 365 (L): N 120.743 120.743 119.560 1.183 RESID 365 (L): HA 3.916 3.916 4.006 -0.090 RESID 365 (L): C 178.974 178.974 178.843 0.131 RESID 365 (L): CA 58.612 58.612 57.867 0.745 RESID 365 (L): CB 41.425 41.425 41.435 -0.010 RESID 365 (L): H 7.517 7.517 7.333 0.184 RESID 366 (D): N 119.329 119.329 118.859 0.470 RESID 366 (D): HA 4.306 4.306 4.401 -0.095 RESID 366 (D): C 177.992 177.992 179.289 -1.297 RESID 366 (D): CA 57.405 57.405 57.932 -0.527 RESID 366 (D): CB 40.265 40.265 40.950 -0.685 RESID 366 (D): H 8.805 8.805 7.709 1.096 RESID 367 (Y): N 121.643 121.643 120.576 1.067 RESID 367 (Y): HA 4.305 4.305 4.264 0.041 RESID 367 (Y): C 177.701 177.701 176.846 0.855 RESID 367 (Y): CA 61.777 61.777 60.896 0.881 RESID 367 (Y): CB 38.801 38.801 38.927 -0.126 RESID 367 (Y): H 7.718 7.718 7.878 -0.161 RESID 368 (L): N 118.414 118.414 118.705 -0.291 RESID 368 (L): HA 3.910 3.910 3.973 -0.063 RESID 368 (L): C 178.019 178.019 178.259 -0.240 RESID 368 (L): CA 57.773 57.773 57.480 0.293 RESID 368 (L): CB 42.032 42.032 41.962 0.070 RESID 368 (L): H 8.060 8.060 7.630 0.430 RESID 369 (T): N 106.606 106.606 109.208 -2.602 RESID 369 (T): HA 4.507 4.507 4.310 0.197 RESID 369 (T): C 176.576 176.576 173.859 2.717 RESID 369 (T): CA 63.245 63.245 62.877 0.368 RESID 369 (T): CB 70.517 70.517 70.055 0.462 RESID 369 (T): H 8.017 8.017 8.149 -0.132 RESID 370 (N): N 118.847 118.847 118.329 0.518 RESID 370 (N): HA 4.846 4.846 4.843 0.003 RESID 370 (N): C 176.455 176.455 174.886 1.569 RESID 370 (N): CA 53.944 53.944 52.400 1.544 RESID 370 (N): CB 39.718 39.718 40.890 -1.172 RESID 370 (N): H 8.149 8.149 8.286 -0.137 RESID 371 (S): N 116.888 116.888 117.893 -1.005 RESID 371 (S): HA 4.375 4.375 4.484 -0.109 RESID 371 (S): C 176.257 176.257 175.238 1.019 RESID 371 (S): CA 59.603 59.603 60.767 -1.164 RESID 371 (S): CB 63.792 63.792 63.344 0.448 RESID 371 (S): H 7.889 7.889 8.748 -0.859 RESID 372 (A): N 128.743 128.743 123.036 5.707 RESID 372 (A): HA 4.228 4.228 4.261 -0.033 RESID 372 (A): C 178.538 178.538 180.098 -1.560 RESID 372 (A): CA 54.491 54.491 54.292 0.199 RESID 372 (A): CB 18.772 18.772 18.795 -0.023 RESID 372 (A): H 8.836 8.836 7.876 0.960 RESID 373 (S): N 110.751 110.751 115.822 -5.071 RESID 373 (S): HA 4.426 4.426 4.306 0.120 RESID 373 (S): C 174.548 174.548 175.854 -1.306 RESID 373 (S): CA 59.415 59.415 60.959 -1.544 RESID 373 (S): CB 63.394 63.394 63.397 -0.003 RESID 373 (S): H 8.069 8.069 9.088 -1.019 RESID 374 (L): N 122.012 122.012 120.521 1.491 RESID 374 (L): HA 4.465 4.465 4.330 0.135 RESID 374 (L): C 175.716 175.716 176.902 -1.186 RESID 374 (L): CA 56.132 56.132 54.981 1.151 RESID 374 (L): CB 44.295 44.295 41.929 2.365 RESID 374 (L): H 7.547 7.547 7.682 -0.135 RESID 375 (Q): N 116.052 116.052 118.550 -2.498 RESID 375 (Q): HA 4.003 4.003 4.078 -0.075 RESID 375 (Q): C 175.498 175.498 177.419 -1.921 RESID 375 (Q): CA 56.434 56.434 58.351 -1.917 RESID 375 (Q): CB 27.948 27.948 28.606 -0.658 RESID 375 (Q): H 8.060 8.060 7.574 0.486 RESID 376 (M): N 117.691 117.691 115.932 1.759 RESID 376 (M): HA 4.283 4.283 4.534 -0.251 RESID 376 (M): C 175.843 175.843 177.522 -1.679 RESID 376 (M): CA 57.728 57.728 56.856 0.872 RESID 376 (M): CB 33.451 33.451 33.754 -0.303 RESID 376 (M): H 8.211 8.211 7.782 0.429 RESID 377 (K): N 122.028 122.028 119.237 2.791 RESID 377 (K): HA 4.414 4.414 4.331 0.083 RESID 377 (K): C 177.837 177.837 176.529 1.308 RESID 377 (K): CA 58.052 58.052 56.527 1.525 RESID 377 (K): CB 34.994 34.994 32.572 2.422 RESID 377 (K): H 9.461 9.461 7.758 1.703 RESID 378 (S): N 115.056 115.056 116.150 -1.094 RESID 378 (S): HA 4.650 4.650 4.507 0.143 RESID 378 (S): C 172.026 172.026 173.334 -1.308 RESID 378 (S): CA 55.038 55.038 56.159 -1.121 RESID 378 (S): CB 62.908 62.908 63.572 -0.664 RESID 378 (S): H 10.101 10.101 7.432 2.669 RESID 379 (P): HA 5.043 5.043 4.470 0.573 RESID 379 (P): C 175.422 175.422 175.137 0.285 RESID 379 (P): CA 63.792 63.792 62.867 0.925 RESID 379 (P): CB 33.703 33.703 32.384 1.319 RESID 380 (A): N 121.498 121.498 122.533 -1.035 RESID 380 (A): HA 5.137 5.137 4.092 1.045 RESID 380 (A): C 177.313 177.313 175.758 1.555 RESID 380 (A): CA 50.661 50.661 50.222 0.438 RESID 380 (A): CB 22.118 22.118 21.644 0.474 RESID 380 (A): H 8.894 8.894 8.674 0.220 RESID 381 (I): N 120.470 120.470 124.181 -3.711 RESID 381 (I): HA 4.967 4.967 4.769 0.198 RESID 381 (I): C 175.314 175.314 175.622 -0.308 RESID 381 (I): CA 61.056 61.056 60.321 0.735 RESID 381 (I): CB 41.364 41.364 39.369 1.995 RESID 381 (I): H 9.038 9.038 8.750 0.288 RESID 382 (T): N 123.297 123.297 124.048 -0.751 RESID 382 (T): HA 5.252 5.252 5.061 0.191 RESID 382 (T): C 172.289 172.289 172.525 -0.236 RESID 382 (T): CA 60.977 60.977 60.974 0.003 RESID 382 (T): CB 71.919 71.919 71.522 0.397 RESID 382 (T): H 9.363 9.363 9.218 0.145 RESID 383 (A): N 123.340 123.340 127.378 -4.038 RESID 383 (A): HA 4.935 4.935 4.968 -0.033 RESID 383 (A): C 175.743 175.743 175.494 0.249 RESID 383 (A): CA 51.147 51.147 50.113 1.034 RESID 383 (A): CB 22.758 22.758 22.664 0.094 RESID 383 (A): H 8.896 8.896 9.281 -0.385 RESID 384 (T): N 118.815 118.815 118.836 -0.021 RESID 384 (T): HA 4.892 4.892 5.088 -0.196 RESID 384 (T): C 174.098 174.098 173.882 0.216 RESID 384 (T): CA 62.310 62.310 62.438 -0.128 RESID 384 (T): CB 69.263 69.263 69.457 -0.194 RESID 384 (T): H 8.968 8.968 8.560 0.408 RESID 385 (L): N 128.711 128.711 127.834 0.877 RESID 385 (L): HA 4.791 4.791 4.679 0.112 RESID 385 (L): C 176.479 176.479 175.930 0.549 RESID 385 (L): CA 53.944 53.944 53.794 0.150 RESID 385 (L): CB 44.966 44.966 44.349 0.617 RESID 385 (L): H 8.667 8.667 9.107 -0.440 RESID 386 (E): N 124.470 124.470 127.156 -2.686 RESID 386 (E): HA 3.936 3.936 3.919 0.017 RESID 386 (E): C 176.878 176.878 176.281 0.597 RESID 386 (E): CA 57.226 57.226 56.546 0.680 RESID 386 (E): CB 27.735 27.735 29.098 -1.363 RESID 386 (E): H 9.547 9.547 9.343 0.204 RESID 387 (G): N 104.068 104.068 103.629 0.439 RESID 387 (G): C 173.993 173.993 173.856 0.137 RESID 387 (G): CA 45.596 45.596 44.955 0.641 RESID 387 (G): H 8.578 8.578 8.245 0.333 RESID 388 (K): N 120.422 120.422 122.440 -2.018 RESID 388 (K): HA 4.701 4.701 4.593 0.108 RESID 388 (K): C 175.054 175.054 174.782 0.272 RESID 388 (K): CA 54.491 54.491 54.285 0.206 RESID 388 (K): CB 34.968 34.968 34.465 0.503 RESID 388 (K): H 7.826 7.826 7.657 0.169 RESID 389 (N): N 122.606 122.606 123.679 -1.073 RESID 389 (N): HA 4.895 4.895 5.094 -0.199 RESID 389 (N): C 174.905 174.905 174.889 0.016 RESID 389 (N): CA 53.944 53.944 52.988 0.956 RESID 389 (N): CB 39.229 39.229 39.272 -0.043 RESID 389 (N): H 8.827 8.827 8.824 0.003 RESID 390 (R): N 125.867 125.867 126.047 -0.180 RESID 390 (R): HA 4.756 4.756 4.713 0.043 RESID 390 (R): C 175.224 175.224 175.024 0.200 RESID 390 (R): CA 54.491 54.491 54.790 -0.299 RESID 390 (R): CB 32.973 32.973 32.804 0.169 RESID 390 (R): H 9.220 9.220 9.097 0.123 RESID 391 (T): N 122.574 122.574 123.207 -0.633 RESID 391 (T): HA 4.289 4.289 4.310 -0.021 RESID 391 (T): C 174.010 174.010 174.173 -0.163 RESID 391 (T): CA 63.509 63.509 63.495 0.014 RESID 391 (T): CB 68.716 68.716 69.247 -0.531 RESID 391 (T): H 8.940 8.940 8.909 0.031 RESID 392 (L): N 128.647 128.647 126.722 1.925 RESID 392 (L): HA 4.339 4.339 4.214 0.125 RESID 392 (L): C 176.670 176.670 178.419 -1.749 RESID 392 (L): CA 56.132 56.132 56.460 -0.328 RESID 392 (L): CB 42.678 42.678 41.879 0.799 RESID 392 (L): H 9.096 9.096 8.796 0.300 RESID 393 (Y): N 113.514 113.514 121.044 -7.530 RESID 393 (Y): HA 4.618 4.618 4.154 0.464 RESID 393 (Y): C 173.455 173.455 175.014 -1.559 RESID 393 (Y): CA 59.415 59.415 61.801 -2.386 RESID 393 (Y): CB 41.384 41.384 39.677 1.707 RESID 393 (Y): H 7.562 7.562 7.700 -0.138 RESID 402 (E): N 128.181 128.181 123.223 4.958 RESID 402 (E): H 8.645 8.645 8.600 0.045 RESID 403 (R): N 117.080 117.080 123.748 -6.668 RESID 403 (R): HA 4.302 4.302 4.673 -0.371 RESID 403 (R): CA 58.321 58.321 55.679 2.642 RESID 403 (R): CB 31.165 31.165 30.637 0.528 RESID 403 (R): H 8.278 8.278 8.212 0.066 RESID 404 (T): N 108.390 108.390 117.225 -8.835 RESID 404 (T): HA 4.932 4.932 4.548 0.384 RESID 404 (T): H 8.301 8.301 8.526 -0.225 RESID 405 (R): N 126.639 126.639 116.370 10.269 RESID 405 (R): H 8.549 8.549 8.158 0.391 RESID 406 (P): HA 4.431 4.431 4.326 0.105 RESID 406 (P): C 178.434 178.434 178.005 0.429 RESID 406 (P): CA 65.980 65.980 65.546 0.434 RESID 406 (P): CB 31.348 31.348 31.935 -0.587 RESID 407 (N): N 114.574 114.574 117.017 -2.443 RESID 407 (N): HA 4.390 4.390 4.461 -0.071 RESID 407 (N): C 177.863 177.863 177.402 0.461 RESID 407 (N): CA 55.308 55.308 55.812 -0.504 RESID 407 (N): CB 37.530 37.530 37.835 -0.305 RESID 407 (N): H 8.481 8.481 7.712 0.769 RESID 408 (L): N 115.667 115.667 117.844 -2.177 RESID 408 (L): HA 3.861 3.861 4.016 -0.155 RESID 408 (L): C 177.708 177.708 178.469 -0.761 RESID 408 (L): CA 57.667 57.667 57.567 0.100 RESID 408 (L): CB 41.706 41.706 41.660 0.046 RESID 408 (L): H 8.022 8.022 7.368 0.654 RESID 409 (S): N 109.209 109.209 110.868 -1.659 RESID 409 (S): HA 4.588 4.588 4.431 0.157 RESID 409 (S): C 173.870 173.870 174.691 -0.821 RESID 409 (S): CA 58.321 58.321 58.756 -0.435 RESID 409 (S): CB 63.855 63.855 63.839 0.016 RESID 409 (S): H 7.232 7.232 7.493 -0.261 RESID 410 (K): N 122.735 122.735 121.016 1.719 RESID 410 (K): HA 4.609 4.609 4.583 0.026 RESID 410 (K): C 175.946 175.946 175.661 0.285 RESID 410 (K): CA 55.463 55.463 54.576 0.887 RESID 410 (K): CB 34.422 34.422 33.846 0.576 RESID 410 (K): H 7.543 7.543 7.580 -0.037 RESID 411 (T): N 110.944 110.944 110.592 0.352 RESID 411 (T): HA 5.003 5.003 4.597 0.406 RESID 411 (T): C 176.038 176.038 176.392 -0.354 RESID 411 (T): CA 60.221 60.221 60.969 -0.748 RESID 411 (T): CB 70.956 70.956 70.496 0.460 RESID 411 (T): H 8.980 8.980 8.017 0.963 RESID 412 (L): N 118.076 118.076 121.604 -3.528 RESID 412 (L): HA 3.961 3.961 3.981 -0.020 RESID 412 (L): C 179.227 179.227 178.840 0.387 RESID 412 (L): CA 58.321 58.321 58.966 -0.645 RESID 412 (L): CB 39.914 39.914 41.559 -1.645 RESID 412 (L): H 8.434 8.434 9.137 -0.703 RESID 413 (K): N 116.373 116.373 119.018 -2.645 RESID 413 (K): HA 4.285 4.285 3.900 0.385 RESID 413 (K): C 181.338 181.338 179.562 1.776 RESID 413 (K): CA 58.868 58.868 59.266 -0.398 RESID 413 (K): CB 32.606 32.606 32.185 0.421 RESID 413 (K): H 8.171 8.171 7.537 0.634 RESID 414 (E): N 123.731 123.731 119.941 3.790 RESID 414 (E): HA 4.072 4.072 4.080 -0.008 RESID 414 (E): C 179.202 179.202 178.703 0.499 RESID 414 (E): CA 58.868 58.868 58.722 0.145 RESID 414 (E): CB 29.566 29.566 29.316 0.250 RESID 414 (E): H 8.326 8.326 7.777 0.549 RESID 415 (L): N 119.008 119.008 113.993 5.015 RESID 415 (L): HA 4.218 4.218 4.422 -0.204 RESID 415 (L): C 176.505 176.505 176.896 -0.391 RESID 415 (L): CA 55.822 55.822 54.898 0.924 RESID 415 (L): CB 43.012 43.012 41.271 1.741 RESID 415 (L): H 7.993 7.993 7.933 0.060 RESID 416 (G): N 105.578 105.578 105.443 0.135 RESID 416 (G): C 174.505 174.505 174.444 0.061 RESID 416 (G): CA 45.191 45.191 45.055 0.136 RESID 416 (G): H 7.880 7.880 7.492 0.388 RESID 417 (L): N 119.201 119.201 121.222 -2.021 RESID 417 (L): HA 4.599 4.599 4.684 -0.085 RESID 417 (L): C 176.208 176.208 175.659 0.549 RESID 417 (L): CA 54.815 54.815 54.622 0.193 RESID 417 (L): CB 41.867 41.867 43.758 -1.891 RESID 417 (L): H 7.466 7.466 7.921 -0.455 RESID 418 (V): N 112.871 112.871 122.691 -9.820 RESID 418 (V): HA 4.782 4.782 4.610 0.172 RESID 418 (V): C 174.804 174.804 174.821 -0.017 RESID 418 (V): CA 59.070 59.070 58.866 0.204 RESID 418 (V): CB 35.557 35.557 35.829 -0.272 RESID 418 (V): H 8.003 8.003 8.107 -0.104 RESID 419 (D): N 119.972 119.972 122.948 -2.976 RESID 419 (D): HA 3.593 3.593 4.800 -1.207 RESID 419 (D): C 177.545 177.545 176.932 0.613 RESID 419 (D): CA 56.419 56.419 54.894 1.525 RESID 419 (D): CB 42.035 42.035 40.834 1.201 RESID 419 (D): H 8.250 8.250 8.652 -0.402 RESID 420 (G): N 116.020 116.020 112.372 3.648 RESID 420 (G): C 173.763 173.763 174.377 -0.614 RESID 420 (G): CA 45.354 45.354 44.590 0.764 RESID 420 (G): H 8.704 8.704 8.435 0.269 RESID 421 (Q): N 121.514 121.514 120.661 0.853 RESID 421 (Q): HA 4.048 4.048 4.202 -0.154 RESID 421 (Q): C 175.023 175.023 174.851 0.172 RESID 421 (Q): CA 56.709 56.709 55.938 0.771 RESID 421 (Q): CB 29.511 29.511 29.942 -0.431 RESID 421 (Q): H 7.867 7.867 7.458 0.409 RESID 422 (E): N 123.859 123.859 126.135 -2.276 RESID 422 (E): HA 5.186 5.186 5.319 -0.133 RESID 422 (E): C 176.877 176.877 175.308 1.569 RESID 422 (E): CA 55.786 55.786 55.315 0.471 RESID 422 (E): CB 31.509 31.509 31.451 0.058 RESID 422 (E): H 8.568 8.568 8.727 -0.159 RESID 423 (L): N 125.867 125.867 126.699 -0.832 RESID 423 (L): HA 5.080 5.080 4.684 0.396 RESID 423 (L): C 174.470 174.470 175.487 -1.017 RESID 423 (L): CA 53.686 53.686 54.021 -0.335 RESID 423 (L): CB 44.966 44.966 43.538 1.428 RESID 423 (L): H 9.313 9.313 9.208 0.105 RESID 424 (A): N 126.044 126.044 125.494 0.550 RESID 424 (A): HA 5.206 5.206 5.297 -0.091 RESID 424 (A): C 176.786 176.786 175.773 1.013 RESID 424 (A): CA 51.049 51.049 50.077 0.972 RESID 424 (A): CB 20.453 20.453 21.199 -0.746 RESID 424 (A): H 8.918 8.918 9.367 -0.449 RESID 425 (V): N 124.759 124.759 118.898 5.861 RESID 425 (V): HA 5.344 5.344 5.489 -0.145 RESID 425 (V): C 173.757 173.757 174.460 -0.703 RESID 425 (V): CA 60.886 60.886 58.868 2.018 RESID 425 (V): CB 34.908 34.908 34.494 0.414 RESID 425 (V): H 9.357 9.357 8.943 0.414 RESID 426 (A): N 129.353 129.353 127.095 2.258 RESID 426 (A): HA 5.045 5.045 4.751 0.294 RESID 426 (A): C 175.938 175.938 175.204 0.734 RESID 426 (A): CA 50.133 50.133 50.491 -0.358 RESID 426 (A): CB 22.758 22.758 21.989 0.769 RESID 426 (A): H 8.502 8.502 8.990 -0.488 RESID 427 (D): N 120.165 120.165 122.712 -2.547 RESID 427 (D): HA 5.100 5.100 4.941 0.159 RESID 427 (D): C 176.669 176.669 176.063 0.606 RESID 427 (D): CA 54.491 54.491 52.585 1.906 RESID 427 (D): CB 46.891 46.891 44.374 2.517 RESID 427 (D): H 8.906 8.906 8.650 0.256 RESID 428 (V): N 119.201 119.201 116.733 2.468 RESID 428 (V): HA 4.153 4.153 4.319 -0.166 RESID 428 (V): C 177.085 177.085 177.016 0.069 RESID 428 (V): CA 63.992 63.992 64.374 -0.382 RESID 428 (V): CB 31.772 31.772 32.196 -0.424 RESID 428 (V): H 8.114 8.114 8.651 -0.537 RESID 429 (T): N 110.173 110.173 114.717 -4.544 RESID 429 (T): HA 4.235 4.235 4.437 -0.202 RESID 429 (T): C 174.905 174.905 174.830 0.075 RESID 429 (T): CA 63.533 63.533 62.796 0.737 RESID 429 (T): CB 70.613 70.613 69.736 0.877 RESID 429 (T): H 7.899 7.899 8.446 -0.547 RESID 430 (T): N 116.438 116.438 120.125 -3.687 RESID 430 (T): HA 5.132 5.132 4.796 0.336 RESID 430 (T): C 173.160 173.160 173.003 0.157 RESID 430 (T): CA 57.863 57.863 60.080 -2.217 RESID 430 (T): CB 71.050 71.050 69.849 1.201 RESID 430 (T): H 7.810 7.810 8.519 -0.709 RESID 431 (P): HA 4.582 4.582 4.364 0.218 RESID 431 (P): CA 64.086 64.086 63.779 0.307 RESID 431 (P): CB 31.995 31.995 32.186 -0.191 RESID 432 (Q): N 117.241 117.241 119.110 -1.869 RESID 432 (Q): HA 4.618 4.618 4.392 0.226 RESID 432 (Q): C 175.653 175.653 175.105 0.548 RESID 432 (Q): CA 54.491 54.491 54.982 -0.491 RESID 432 (Q): CB 30.799 30.799 29.051 1.748 RESID 432 (Q): H 7.786 7.786 7.764 0.022 RESID 433 (T): N 119.651 119.651 116.186 3.465 RESID 433 (T): HA 4.440 4.440 4.609 -0.169 RESID 433 (T): C 173.939 173.939 174.425 -0.486 RESID 433 (T): CA 63.792 63.792 61.478 2.313 RESID 433 (T): CB 70.357 70.357 69.839 0.518 RESID 433 (T): H 8.460 8.460 8.250 0.210 RESID 434 (V): N 128.068 128.068 128.984 -0.916 RESID 434 (V): HA 4.153 4.153 4.147 0.006 RESID 434 (V): C 174.083 174.083 174.272 -0.189 RESID 434 (V): CA 61.827 61.827 60.941 0.886 RESID 434 (V): CB 33.937 33.937 33.895 0.042 RESID 434 (V): H 9.275 9.275 8.102 1.173 RESID 435 (L): N 125.755 125.755 124.732 1.023 RESID 435 (L): HA 5.304 5.304 5.299 0.005 RESID 435 (L): C 176.455 176.455 176.084 0.371 RESID 435 (L): CA 53.396 53.396 52.994 0.402 RESID 435 (L): CB 44.023 44.023 43.096 0.926 RESID 435 (L): H 8.169 8.169 8.471 -0.302 RESID 436 (F): N 120.743 120.743 121.491 -0.748 RESID 436 (F): HA 5.314 5.314 5.418 -0.104 RESID 436 (F): C 174.788 174.788 175.006 -0.218 RESID 436 (F): CA 56.327 56.327 56.469 -0.143 RESID 436 (F): CB 43.330 43.330 43.285 0.045 RESID 436 (F): H 9.222 9.222 9.498 -0.276 RESID 437 (K): N 123.120 123.120 122.728 0.392 RESID 437 (K): HA 4.708 4.708 5.281 -0.573 RESID 437 (K): C 174.606 174.606 174.857 -0.251 RESID 437 (K): CA 55.139 55.139 55.159 -0.020 RESID 437 (K): CB 34.269 34.269 35.265 -0.996 RESID 437 (K): H 8.908 8.908 9.345 -0.437 RESID 438 (L): N 128.422 128.422 126.462 1.960 RESID 438 (L): HA 4.480 4.480 4.700 -0.220 RESID 438 (L): C 175.327 175.327 174.529 0.798 RESID 438 (L): CA 55.139 55.139 53.444 1.695 RESID 438 (L): CB 43.976 43.976 43.246 0.730 RESID 438 (L): H 8.755 8.755 8.158 0.597 RESID 439 (H): N 123.859 123.859 126.510 -2.651 RESID 439 (H): HA 5.180 5.180 4.782 0.398 RESID 439 (H): C 174.297 174.297 173.683 0.614 RESID 439 (H): CA 53.396 53.396 54.234 -0.838 RESID 439 (H): CB 30.786 30.786 33.011 -2.225 RESID 439 (H): H 8.891 8.891 8.825 0.066 RESID 440 (F): N 123.544 123.544 124.091 -0.547 RESID 440 (F): HA 6.231 6.231 5.646 0.585 RESID 440 (F): C 178.229 178.229 176.451 1.778 RESID 440 (F): CA 53.690 53.690 57.447 -3.757 RESID 440 (F): CB 39.477 39.477 39.852 -0.375 RESID 440 (F): H 8.896 8.896 8.802 0.094 RESID 441 (T): N 114.382 114.382 120.342 -5.960 RESID 441 (T): HA 4.617 4.617 4.656 -0.039 RESID 441 (T): C 173.867 173.867 173.515 0.352 RESID 441 (T): CA 61.327 61.327 60.614 0.713 RESID 441 (T): CB 69.561 69.561 69.814 -0.253 RESID 441 (T): H 7.973 7.973 8.860 -0.887 N HA C CA CB H RESID 348 (Q): 0.650 0.022 -0.096 -0.570 0.641 -0.058 RESID 349 (L): 2.529 0.044 0.172 1.042 0.213 0.887 RESID 350 (P): ----- 0.118 1.044 0.171 0.157 ----- RESID 351 (Q): -1.582 0.081 0.699 0.390 -0.542 -0.402 RESID 352 (N): 0.655 -0.046 0.330 1.491 0.058 0.275 RESID 353 (I): 4.510 -0.114 -0.132 0.985 -0.450 -0.228 RESID 354 (Q): 2.837 0.076 0.090 0.525 -0.744 -0.025 RESID 355 (F): -1.781 -0.073 0.005 0.845 2.406 -0.723 RESID 356 (S): -1.834 -0.434 0.531 0.019 0.937 0.088 RESID 357 (P): ----- -0.501 -1.723 -0.653 -0.521 ----- RESID 358 (S): -4.162 -0.113 -0.109 -1.103 1.136 -0.556 RESID 359 (A): 0.970 0.001 1.163 0.837 -0.983 -0.123 RESID 360 (K): -1.948 -0.065 2.071 -0.134 -0.660 -0.672 RESID 361 (L): 0.944 -0.080 0.532 0.628 -1.309 -0.025 RESID 362 (Q): -0.352 -0.254 -1.611 -0.699 1.110 0.968 RESID 363 (E): -2.336 0.082 1.097 0.299 0.790 0.128 RESID 364 (V): 1.857 -0.040 -0.356 -0.253 -0.305 0.108 RESID 365 (L): 1.183 -0.090 0.131 0.745 -0.010 0.184 RESID 366 (D): 0.470 -0.095 -1.297 -0.527 -0.685 1.096 RESID 367 (Y): 1.067 0.041 0.855 0.881 -0.126 -0.161 RESID 368 (L): -0.291 -0.063 -0.240 0.293 0.070 0.430 RESID 369 (T): -2.602 0.197 2.717 0.368 0.462 -0.132 RESID 370 (N): 0.518 0.003 1.569 1.544 -1.172 -0.137 RESID 371 (S): -1.005 -0.109 1.019 -1.164 0.448 -0.859 RESID 372 (A): 5.707 -0.033 -1.560 0.199 -0.023 0.960 RESID 373 (S): -5.071 0.120 -1.306 -1.544 -0.003 -1.019 RESID 374 (L): 1.491 0.135 -1.186 1.151 2.365 -0.135 RESID 375 (Q): -2.498 -0.075 -1.921 -1.917 -0.658 0.486 RESID 376 (M): 1.759 -0.251 -1.679 0.872 -0.303 0.429 RESID 377 (K): 2.791 0.083 1.308 1.525 2.422 1.703 RESID 378 (S): -1.094 0.143 -1.308 -1.121 -0.664 2.669 RESID 379 (P): ----- 0.573 0.285 0.925 1.319 ----- RESID 380 (A): -1.035 1.045 1.555 0.438 0.474 0.220 RESID 381 (I): -3.711 0.198 -0.308 0.735 1.995 0.288 RESID 382 (T): -0.751 0.191 -0.236 0.003 0.397 0.145 RESID 383 (A): -4.038 -0.033 0.249 1.034 0.094 -0.385 RESID 384 (T): -0.021 -0.196 0.216 -0.128 -0.194 0.408 RESID 385 (L): 0.877 0.112 0.549 0.150 0.617 -0.440 RESID 386 (E): -2.686 0.017 0.597 0.680 -1.363 0.204 RESID 387 (G): 0.439 ----- 0.137 0.641 ----- 0.333 RESID 388 (K): -2.018 0.108 0.272 0.206 0.503 0.169 RESID 389 (N): -1.073 -0.199 0.016 0.956 -0.043 0.003 RESID 390 (R): -0.180 0.043 0.200 -0.299 0.169 0.123 RESID 391 (T): -0.633 -0.021 -0.163 0.014 -0.531 0.031 RESID 392 (L): 1.925 0.125 -1.749 -0.328 0.799 0.300 RESID 393 (Y): -7.530 0.464 -1.559 -2.386 1.707 -0.138 RESID 402 (E): 4.958 ----- ----- ----- ----- 0.045 RESID 403 (R): -6.668 -0.371 ----- 2.642 0.528 0.066 RESID 404 (T): -8.835 0.384 ----- ----- ----- -0.225 RESID 405 (R): 10.269 ----- ----- ----- ----- 0.391 RESID 406 (P): ----- 0.105 0.429 0.434 -0.587 ----- RESID 407 (N): -2.443 -0.071 0.461 -0.504 -0.305 0.769 RESID 408 (L): -2.177 -0.155 -0.761 0.100 0.046 0.654 RESID 409 (S): -1.659 0.157 -0.821 -0.435 0.016 -0.261 RESID 410 (K): 1.719 0.026 0.285 0.887 0.576 -0.037 RESID 411 (T): 0.352 0.406 -0.354 -0.748 0.460 0.963 RESID 412 (L): -3.528 -0.020 0.387 -0.645 -1.645 -0.703 RESID 413 (K): -2.645 0.385 1.776 -0.398 0.421 0.634 RESID 414 (E): 3.790 -0.008 0.499 0.145 0.250 0.549 RESID 415 (L): 5.015 -0.204 -0.391 0.924 1.741 0.060 RESID 416 (G): 0.135 ----- 0.061 0.136 ----- 0.388 RESID 417 (L): -2.021 -0.085 0.549 0.193 -1.891 -0.455 RESID 418 (V): -9.820 0.172 -0.017 0.204 -0.272 -0.104 RESID 419 (D): -2.976 -1.207 0.613 1.525 1.201 -0.402 RESID 420 (G): 3.648 ----- -0.614 0.764 ----- 0.269 RESID 421 (Q): 0.853 -0.154 0.172 0.771 -0.431 0.409 RESID 422 (E): -2.276 -0.133 1.569 0.471 0.058 -0.159 RESID 423 (L): -0.832 0.396 -1.017 -0.335 1.428 0.105 RESID 424 (A): 0.550 -0.091 1.013 0.972 -0.746 -0.449 RESID 425 (V): 5.861 -0.145 -0.703 2.018 0.414 0.414 RESID 426 (A): 2.258 0.294 0.734 -0.358 0.769 -0.488 RESID 427 (D): -2.547 0.159 0.606 1.906 2.517 0.256 RESID 428 (V): 2.468 -0.166 0.069 -0.382 -0.424 -0.537 RESID 429 (T): -4.544 -0.202 0.075 0.737 0.877 -0.547 RESID 430 (T): -3.687 0.336 0.157 -2.217 1.201 -0.709 RESID 431 (P): ----- 0.218 ----- 0.307 -0.191 ----- RESID 432 (Q): -1.869 0.226 0.548 -0.491 1.748 0.022 RESID 433 (T): 3.465 -0.169 -0.486 2.313 0.518 0.210 RESID 434 (V): -0.916 0.006 -0.189 0.886 0.042 1.173 RESID 435 (L): 1.023 0.005 0.371 0.402 0.926 -0.302 RESID 436 (F): -0.748 -0.104 -0.218 -0.143 0.045 -0.276 RESID 437 (K): 0.392 -0.573 -0.251 -0.020 -0.996 -0.437 RESID 438 (L): 1.960 -0.220 0.798 1.695 0.730 0.597 RESID 439 (H): -2.651 0.398 0.614 -0.838 -2.225 0.066 RESID 440 (F): -0.547 0.585 1.778 -3.757 -0.375 0.094 RESID 441 (T): -5.960 -0.039 0.352 0.713 -0.253 -0.887 DATA CS_STAT_INFO N RMS: 3.298 ppm Count: 81 Average Difference: 0.465 +/- 3.285 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 88 Average Difference: -0.037 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 82 Average Difference: -0.102 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 84 Average Difference: -0.217 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.001 ppm Count: 81 Average Difference: -0.176 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 81 Average Difference: -0.094 +/- 0.583 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.700 -0.130 RESID 347 (S): C 174.335 174.335 174.298 0.037 RESID 347 (S): CA 58.350 58.350 57.422 0.928 RESID 347 (S): CB 63.999 63.999 65.518 -1.519 RESID 348 (Q): N 122.478 122.478 122.278 0.200 RESID 348 (Q): HA 4.430 4.430 4.385 0.045 RESID 348 (Q): C 175.651 175.651 175.862 -0.211 RESID 348 (Q): CA 55.743 55.743 56.323 -0.580 RESID 348 (Q): CB 29.750 29.750 29.264 0.486 RESID 348 (Q): H 8.532 8.532 8.718 -0.186 RESID 349 (L): N 125.369 125.369 122.116 3.253 RESID 349 (L): HA 4.634 4.634 4.585 0.049 RESID 349 (L): C 175.324 175.324 175.180 0.144 RESID 349 (L): CA 53.197 53.197 52.476 0.721 RESID 349 (L): CB 41.867 41.867 41.757 0.110 RESID 349 (L): H 8.403 8.403 7.553 0.850 RESID 350 (P): HA 4.360 4.360 4.517 -0.157 RESID 350 (P): C 176.639 176.639 175.726 0.913 RESID 350 (P): CA 62.748 62.748 62.419 0.329 RESID 350 (P): CB 32.319 32.319 32.188 0.131 RESID 351 (Q): N 121.707 121.707 122.549 -0.842 RESID 351 (Q): HA 4.428 4.428 4.528 -0.100 RESID 351 (Q): C 175.898 175.898 174.987 0.911 RESID 351 (Q): CA 55.678 55.678 54.753 0.925 RESID 351 (Q): CB 30.054 30.054 31.675 -1.621 RESID 351 (Q): H 8.255 8.255 8.649 -0.394 RESID 352 (N): N 123.275 123.275 119.584 3.691 RESID 352 (N): HA 5.470 5.470 5.507 -0.037 RESID 352 (N): C 175.324 175.324 175.352 -0.028 RESID 352 (N): CA 54.009 54.009 52.541 1.468 RESID 352 (N): CB 40.414 40.414 40.324 0.090 RESID 352 (N): H 8.860 8.860 8.606 0.254 RESID 353 (I): N 119.104 119.104 115.050 4.054 RESID 353 (I): HA 4.625 4.625 4.534 0.091 RESID 353 (I): C 173.669 173.669 173.597 0.072 RESID 353 (I): CA 60.201 60.201 59.563 0.638 RESID 353 (I): CB 41.404 41.404 41.202 0.202 RESID 353 (I): H 8.808 8.808 8.987 -0.179 RESID 354 (Q): N 122.671 122.671 124.597 -1.926 RESID 354 (Q): HA 5.586 5.586 5.200 0.386 RESID 354 (Q): C 174.274 174.274 174.110 0.164 RESID 354 (Q): CA 54.491 54.491 53.988 0.503 RESID 354 (Q): CB 31.120 31.120 31.467 -0.347 RESID 354 (Q): H 8.021 8.021 8.388 -0.367 RESID 355 (F): N 120.679 120.679 125.056 -4.377 RESID 355 (F): HA 4.635 4.635 4.705 -0.070 RESID 355 (F): C 174.715 174.715 174.519 0.196 RESID 355 (F): CA 57.226 57.226 56.310 0.916 RESID 355 (F): CB 45.969 45.969 43.600 2.369 RESID 355 (F): H 8.403 8.403 9.070 -0.667 RESID 356 (S): N 116.116 116.116 117.168 -1.052 RESID 356 (S): HA 5.020 5.020 5.143 -0.123 RESID 356 (S): C 174.917 174.917 174.120 0.797 RESID 356 (S): CA 56.110 56.110 56.252 -0.142 RESID 356 (S): CB 63.879 63.879 63.238 0.641 RESID 356 (S): H 8.757 8.757 8.678 0.079 RESID 357 (P): HA 3.776 3.776 4.226 -0.450 RESID 357 (P): C 176.155 176.155 177.577 -1.422 RESID 357 (P): CA 64.886 64.886 64.858 0.028 RESID 357 (P): CB 31.222 31.222 31.528 -0.306 RESID 358 (S): N 107.859 107.859 109.540 -1.681 RESID 358 (S): HA 4.388 4.388 4.403 -0.015 RESID 358 (S): C 173.972 173.972 173.811 0.161 RESID 358 (S): CA 57.728 57.728 58.144 -0.416 RESID 358 (S): CB 63.879 63.879 62.950 0.929 RESID 358 (S): H 7.636 7.636 8.170 -0.534 RESID 359 (A): N 126.012 126.012 124.953 1.059 RESID 359 (A): HA 4.320 4.320 4.346 -0.026 RESID 359 (A): C 177.288 177.288 175.888 1.400 RESID 359 (A): CA 52.849 52.849 52.510 0.339 RESID 359 (A): CB 19.372 19.372 19.866 -0.494 RESID 359 (A): H 7.937 7.937 8.172 -0.235 RESID 360 (K): N 119.699 119.699 121.017 -1.318 RESID 360 (K): HA 4.751 4.751 4.807 -0.056 RESID 360 (K): C 179.638 179.638 177.306 2.332 RESID 360 (K): CA 54.815 54.815 54.701 0.114 RESID 360 (K): CB 33.127 33.127 33.818 -0.691 RESID 360 (K): H 8.523 8.523 8.149 0.374 RESID 361 (L): N 123.297 123.297 123.244 0.053 RESID 361 (L): HA 3.828 3.828 3.882 -0.054 RESID 361 (L): C 178.714 178.714 178.018 0.696 RESID 361 (L): CA 58.321 58.321 58.257 0.064 RESID 361 (L): CB 40.240 40.240 41.854 -1.614 RESID 361 (L): H 8.383 8.383 8.089 0.293 RESID 362 (Q): N 117.900 117.900 116.842 1.058 RESID 362 (Q): HA 3.621 3.621 3.839 -0.218 RESID 362 (Q): C 176.370 176.370 177.768 -1.398 RESID 362 (Q): CA 58.547 58.547 58.680 -0.133 RESID 362 (Q): CB 29.442 29.442 27.852 1.590 RESID 362 (Q): H 8.766 8.766 7.642 1.124 RESID 363 (E): N 116.341 116.341 119.864 -3.523 RESID 363 (E): HA 4.201 4.201 4.281 -0.080 RESID 363 (E): C 180.135 180.135 179.186 0.949 RESID 363 (E): CA 59.669 59.669 58.634 1.035 RESID 363 (E): CB 29.870 29.870 28.876 0.994 RESID 363 (E): H 7.783 7.783 7.461 0.322 RESID 364 (V): N 120.647 120.647 119.062 1.585 RESID 364 (V): HA 3.421 3.421 3.631 -0.210 RESID 364 (V): C 177.380 177.380 177.833 -0.453 RESID 364 (V): CA 65.433 65.433 65.787 -0.354 RESID 364 (V): CB 30.964 30.964 31.212 -0.248 RESID 364 (V): H 7.224 7.224 7.438 -0.214 RESID 365 (L): N 120.743 120.743 119.629 1.114 RESID 365 (L): HA 3.916 3.916 3.830 0.086 RESID 365 (L): C 178.974 178.974 178.585 0.389 RESID 365 (L): CA 58.612 58.612 57.619 0.993 RESID 365 (L): CB 41.425 41.425 41.163 0.262 RESID 365 (L): H 7.517 7.517 7.318 0.199 RESID 366 (D): N 119.329 119.329 118.663 0.666 RESID 366 (D): HA 4.306 4.306 4.348 -0.042 RESID 366 (D): C 177.992 177.992 179.081 -1.089 RESID 366 (D): CA 57.405 57.405 57.313 0.092 RESID 366 (D): CB 40.265 40.265 40.798 -0.533 RESID 366 (D): H 8.805 8.805 7.649 1.156 RESID 367 (Y): N 121.643 121.643 120.630 1.013 RESID 367 (Y): HA 4.305 4.305 4.162 0.143 RESID 367 (Y): C 177.701 177.701 177.114 0.587 RESID 367 (Y): CA 61.777 61.777 60.451 1.326 RESID 367 (Y): CB 38.801 38.801 38.771 0.030 RESID 367 (Y): H 7.718 7.718 7.678 0.040 RESID 368 (L): N 118.414 118.414 119.043 -0.629 RESID 368 (L): HA 3.910 3.910 4.075 -0.165 RESID 368 (L): C 178.019 178.019 177.644 0.375 RESID 368 (L): CA 57.773 57.773 57.324 0.449 RESID 368 (L): CB 42.032 42.032 42.426 -0.394 RESID 368 (L): H 8.060 8.060 7.672 0.388 RESID 369 (T): N 106.606 106.606 110.083 -3.477 RESID 369 (T): HA 4.507 4.507 4.362 0.145 RESID 369 (T): C 176.576 176.576 173.936 2.640 RESID 369 (T): CA 63.245 63.245 63.005 0.240 RESID 369 (T): CB 70.517 70.517 70.159 0.358 RESID 369 (T): H 8.017 8.017 7.766 0.251 RESID 370 (N): N 118.847 118.847 118.749 0.098 RESID 370 (N): HA 4.846 4.846 4.998 -0.152 RESID 370 (N): C 176.455 176.455 174.993 1.462 RESID 370 (N): CA 53.944 53.944 52.538 1.405 RESID 370 (N): CB 39.718 39.718 41.626 -1.908 RESID 370 (N): H 8.149 8.149 8.349 -0.200 RESID 371 (S): N 116.888 116.888 116.848 0.040 RESID 371 (S): HA 4.375 4.375 4.484 -0.109 RESID 371 (S): C 176.257 176.257 174.997 1.260 RESID 371 (S): CA 59.603 59.603 61.162 -1.559 RESID 371 (S): CB 63.792 63.792 63.483 0.308 RESID 371 (S): H 7.889 7.889 8.731 -0.842 RESID 372 (A): N 128.743 128.743 120.361 8.382 RESID 372 (A): HA 4.228 4.228 4.314 -0.086 RESID 372 (A): C 178.538 178.538 179.758 -1.220 RESID 372 (A): CA 54.491 54.491 53.807 0.684 RESID 372 (A): CB 18.772 18.772 18.127 0.645 RESID 372 (A): H 8.836 8.836 8.311 0.525 RESID 373 (S): N 110.751 110.751 114.243 -3.492 RESID 373 (S): HA 4.426 4.426 4.482 -0.056 RESID 373 (S): C 174.548 174.548 175.472 -0.924 RESID 373 (S): CA 59.415 59.415 59.807 -0.392 RESID 373 (S): CB 63.394 63.394 62.961 0.433 RESID 373 (S): H 8.069 8.069 8.199 -0.130 RESID 374 (L): N 122.012 122.012 120.959 1.053 RESID 374 (L): HA 4.465 4.465 4.590 -0.125 RESID 374 (L): C 175.716 175.716 176.894 -1.178 RESID 374 (L): CA 56.132 56.132 53.935 2.197 RESID 374 (L): CB 44.295 44.295 41.798 2.497 RESID 374 (L): H 7.547 7.547 7.852 -0.305 RESID 375 (Q): N 116.052 116.052 118.382 -2.330 RESID 375 (Q): HA 4.003 4.003 4.061 -0.058 RESID 375 (Q): C 175.498 175.498 176.420 -0.922 RESID 375 (Q): CA 56.434 56.434 58.327 -1.893 RESID 375 (Q): CB 27.948 27.948 27.907 0.041 RESID 375 (Q): H 8.060 8.060 7.684 0.376 RESID 376 (M): N 117.691 117.691 115.480 2.211 RESID 376 (M): HA 4.283 4.283 4.653 -0.370 RESID 376 (M): C 175.843 175.843 176.238 -0.395 RESID 376 (M): CA 57.728 57.728 56.056 1.672 RESID 376 (M): CB 33.451 33.451 33.410 0.041 RESID 376 (M): H 8.211 8.211 7.951 0.260 RESID 377 (K): N 122.028 122.028 119.972 2.056 RESID 377 (K): HA 4.414 4.414 4.250 0.164 RESID 377 (K): C 177.837 177.837 176.451 1.386 RESID 377 (K): CA 58.052 58.052 56.863 1.189 RESID 377 (K): CB 34.994 34.994 32.033 2.961 RESID 377 (K): H 9.461 9.461 8.395 1.066 RESID 378 (S): N 115.056 115.056 116.742 -1.686 RESID 378 (S): HA 4.650 4.650 4.558 0.092 RESID 378 (S): C 172.026 172.026 173.397 -1.371 RESID 378 (S): CA 55.038 55.038 57.081 -2.043 RESID 378 (S): CB 62.908 62.908 62.996 -0.088 RESID 378 (S): H 10.101 10.101 7.456 2.645 RESID 379 (P): HA 5.043 5.043 4.397 0.645 RESID 379 (P): C 175.422 175.422 175.585 -0.163 RESID 379 (P): CA 63.792 63.792 63.304 0.488 RESID 379 (P): CB 33.703 33.703 32.526 1.177 RESID 380 (A): N 121.498 121.498 122.730 -1.232 RESID 380 (A): HA 5.137 5.137 4.935 0.202 RESID 380 (A): C 177.313 177.313 176.076 1.237 RESID 380 (A): CA 50.661 50.661 50.571 0.090 RESID 380 (A): CB 22.118 22.118 21.969 0.149 RESID 380 (A): H 8.894 8.894 8.976 -0.082 RESID 381 (I): N 120.470 120.470 118.974 1.496 RESID 381 (I): HA 4.967 4.967 5.546 -0.579 RESID 381 (I): C 175.314 175.314 175.009 0.305 RESID 381 (I): CA 61.056 61.056 59.280 1.776 RESID 381 (I): CB 41.364 41.364 40.748 0.615 RESID 381 (I): H 9.038 9.038 9.072 -0.034 RESID 382 (T): N 123.297 123.297 121.461 1.836 RESID 382 (T): HA 5.252 5.252 5.004 0.248 RESID 382 (T): C 172.289 172.289 172.750 -0.461 RESID 382 (T): CA 60.977 60.977 61.401 -0.424 RESID 382 (T): CB 71.919 71.919 71.888 0.031 RESID 382 (T): H 9.363 9.363 8.885 0.478 RESID 383 (A): N 123.340 123.340 127.028 -3.688 RESID 383 (A): HA 4.935 4.935 5.004 -0.069 RESID 383 (A): C 175.743 175.743 175.378 0.365 RESID 383 (A): CA 51.147 51.147 50.641 0.506 RESID 383 (A): CB 22.758 22.758 22.753 0.005 RESID 383 (A): H 8.896 8.896 9.134 -0.238 RESID 384 (T): N 118.815 118.815 114.979 3.836 RESID 384 (T): HA 4.892 4.892 5.125 -0.233 RESID 384 (T): C 174.098 174.098 173.955 0.143 RESID 384 (T): CA 62.310 62.310 60.863 1.447 RESID 384 (T): CB 69.263 69.263 69.757 -0.494 RESID 384 (T): H 8.968 8.968 8.641 0.327 RESID 385 (L): N 128.711 128.711 127.199 1.512 RESID 385 (L): HA 4.791 4.791 4.619 0.172 RESID 385 (L): C 176.479 176.479 175.913 0.566 RESID 385 (L): CA 53.944 53.944 54.145 -0.201 RESID 385 (L): CB 44.966 44.966 44.280 0.686 RESID 385 (L): H 8.667 8.667 9.116 -0.449 RESID 386 (E): N 124.470 124.470 126.358 -1.888 RESID 386 (E): HA 3.936 3.936 3.865 0.071 RESID 386 (E): C 176.878 176.878 176.606 0.272 RESID 386 (E): CA 57.226 57.226 56.598 0.628 RESID 386 (E): CB 27.735 27.735 29.116 -1.381 RESID 386 (E): H 9.547 9.547 9.456 0.091 RESID 387 (G): N 104.068 104.068 101.641 2.427 RESID 387 (G): C 173.993 173.993 174.415 -0.422 RESID 387 (G): CA 45.596 45.596 45.386 0.210 RESID 387 (G): H 8.578 8.578 8.393 0.185 RESID 388 (K): N 120.422 120.422 121.186 -0.764 RESID 388 (K): HA 4.701 4.701 4.522 0.179 RESID 388 (K): C 175.054 175.054 175.257 -0.203 RESID 388 (K): CA 54.491 54.491 54.190 0.301 RESID 388 (K): CB 34.968 34.968 33.687 1.281 RESID 388 (K): H 7.826 7.826 7.805 0.021 RESID 389 (N): N 122.606 122.606 120.880 1.726 RESID 389 (N): HA 4.895 4.895 4.734 0.161 RESID 389 (N): C 174.905 174.905 174.789 0.116 RESID 389 (N): CA 53.944 53.944 53.479 0.465 RESID 389 (N): CB 39.229 39.229 39.419 -0.190 RESID 389 (N): H 8.827 8.827 8.797 0.030 RESID 390 (R): N 125.867 125.867 128.022 -2.155 RESID 390 (R): HA 4.756 4.756 4.704 0.052 RESID 390 (R): C 175.224 175.224 174.739 0.485 RESID 390 (R): CA 54.491 54.491 54.245 0.246 RESID 390 (R): CB 32.973 32.973 32.489 0.484 RESID 390 (R): H 9.220 9.220 9.131 0.089 RESID 391 (T): N 122.574 122.574 123.485 -0.911 RESID 391 (T): HA 4.289 4.289 4.499 -0.210 RESID 391 (T): C 174.010 174.010 173.728 0.282 RESID 391 (T): CA 63.509 63.509 62.756 0.753 RESID 391 (T): CB 68.716 68.716 69.492 -0.776 RESID 391 (T): H 8.940 8.940 8.701 0.239 RESID 392 (L): N 128.647 128.647 129.585 -0.938 RESID 392 (L): HA 4.339 4.339 4.440 -0.101 RESID 392 (L): C 176.670 176.670 176.005 0.665 RESID 392 (L): CA 56.132 56.132 56.116 0.016 RESID 392 (L): CB 42.678 42.678 43.546 -0.868 RESID 392 (L): H 9.096 9.096 8.701 0.395 RESID 393 (Y): N 113.514 113.514 117.615 -4.101 RESID 393 (Y): HA 4.618 4.618 4.611 0.007 RESID 393 (Y): C 173.455 173.455 173.019 0.436 RESID 393 (Y): CA 59.415 59.415 58.007 1.408 RESID 393 (Y): CB 41.384 41.384 41.819 -0.436 RESID 393 (Y): H 7.562 7.562 7.813 -0.251 RESID 402 (E): N 128.181 128.181 119.783 8.398 RESID 402 (E): H 8.645 8.645 8.444 0.201 RESID 403 (R): N 117.080 117.080 123.340 -6.260 RESID 403 (R): HA 4.302 4.302 4.327 -0.025 RESID 403 (R): CA 58.321 58.321 56.716 1.605 RESID 403 (R): CB 31.165 31.165 29.837 1.328 RESID 403 (R): H 8.278 8.278 8.728 -0.450 RESID 404 (T): N 108.390 108.390 116.714 -8.324 RESID 404 (T): HA 4.932 4.932 3.811 1.121 RESID 404 (T): H 8.301 8.301 8.677 -0.376 RESID 405 (R): N 126.639 126.639 120.294 6.345 RESID 405 (R): H 8.549 8.549 8.024 0.525 RESID 406 (P): HA 4.431 4.431 4.263 0.168 RESID 406 (P): C 178.434 178.434 177.754 0.680 RESID 406 (P): CA 65.980 65.980 65.323 0.657 RESID 406 (P): CB 31.348 31.348 32.021 -0.673 RESID 407 (N): N 114.574 114.574 116.604 -2.030 RESID 407 (N): HA 4.390 4.390 4.529 -0.139 RESID 407 (N): C 177.863 177.863 177.592 0.271 RESID 407 (N): CA 55.308 55.308 55.599 -0.291 RESID 407 (N): CB 37.530 37.530 37.463 0.067 RESID 407 (N): H 8.481 8.481 8.726 -0.245 RESID 408 (L): N 115.667 115.667 118.987 -3.320 RESID 408 (L): HA 3.861 3.861 4.208 -0.347 RESID 408 (L): C 177.708 177.708 178.570 -0.862 RESID 408 (L): CA 57.667 57.667 57.291 0.376 RESID 408 (L): CB 41.706 41.706 41.694 0.012 RESID 408 (L): H 8.022 8.022 8.096 -0.074 RESID 409 (S): N 109.209 109.209 112.612 -3.403 RESID 409 (S): HA 4.588 4.588 4.396 0.192 RESID 409 (S): C 173.870 173.870 174.932 -1.062 RESID 409 (S): CA 58.321 58.321 59.415 -1.094 RESID 409 (S): CB 63.855 63.855 63.425 0.430 RESID 409 (S): H 7.232 7.232 7.623 -0.391 RESID 410 (K): N 122.735 122.735 120.425 2.310 RESID 410 (K): HA 4.609 4.609 4.411 0.198 RESID 410 (K): C 175.946 175.946 175.578 0.368 RESID 410 (K): CA 55.463 55.463 55.264 0.199 RESID 410 (K): CB 34.422 34.422 34.294 0.128 RESID 410 (K): H 7.543 7.543 7.363 0.180 RESID 411 (T): N 110.944 110.944 111.352 -0.408 RESID 411 (T): HA 5.003 5.003 4.720 0.283 RESID 411 (T): C 176.038 176.038 176.633 -0.595 RESID 411 (T): CA 60.221 60.221 60.424 -0.203 RESID 411 (T): CB 70.956 70.956 70.903 0.053 RESID 411 (T): H 8.980 8.980 8.167 0.813 RESID 412 (L): N 118.076 118.076 121.149 -3.073 RESID 412 (L): HA 3.961 3.961 3.990 -0.029 RESID 412 (L): C 179.227 179.227 178.612 0.615 RESID 412 (L): CA 58.321 58.321 58.525 -0.204 RESID 412 (L): CB 39.914 39.914 41.381 -1.467 RESID 412 (L): H 8.434 8.434 8.905 -0.471 RESID 413 (K): N 116.373 116.373 120.345 -3.972 RESID 413 (K): HA 4.285 4.285 3.809 0.476 RESID 413 (K): C 181.338 181.338 179.602 1.736 RESID 413 (K): CA 58.868 58.868 59.337 -0.469 RESID 413 (K): CB 32.606 32.606 32.081 0.525 RESID 413 (K): H 8.171 8.171 7.643 0.528 RESID 414 (E): N 123.731 123.731 119.732 3.999 RESID 414 (E): HA 4.072 4.072 4.089 -0.017 RESID 414 (E): C 179.202 179.202 178.931 0.271 RESID 414 (E): CA 58.868 58.868 58.691 0.176 RESID 414 (E): CB 29.566 29.566 29.268 0.298 RESID 414 (E): H 8.326 8.326 8.134 0.192 RESID 415 (L): N 119.008 119.008 117.510 1.498 RESID 415 (L): HA 4.218 4.218 4.214 0.004 RESID 415 (L): C 176.505 176.505 177.775 -1.270 RESID 415 (L): CA 55.822 55.822 55.671 0.151 RESID 415 (L): CB 43.012 43.012 42.192 0.820 RESID 415 (L): H 7.993 7.993 8.019 -0.026 RESID 416 (G): N 105.578 105.578 106.621 -1.043 RESID 416 (G): C 174.505 174.505 174.287 0.218 RESID 416 (G): CA 45.191 45.191 45.178 0.013 RESID 416 (G): H 7.880 7.880 7.544 0.336 RESID 417 (L): N 119.201 119.201 121.148 -1.947 RESID 417 (L): HA 4.599 4.599 4.566 0.033 RESID 417 (L): C 176.208 176.208 175.640 0.568 RESID 417 (L): CA 54.815 54.815 55.344 -0.529 RESID 417 (L): CB 41.867 41.867 43.337 -1.470 RESID 417 (L): H 7.466 7.466 7.819 -0.353 RESID 418 (V): N 112.871 112.871 121.860 -8.989 RESID 418 (V): HA 4.782 4.782 4.340 0.442 RESID 418 (V): C 174.804 174.804 174.665 0.139 RESID 418 (V): CA 59.070 59.070 58.975 0.095 RESID 418 (V): CB 35.557 35.557 35.869 -0.312 RESID 418 (V): H 8.003 8.003 8.109 -0.106 RESID 419 (D): N 119.972 119.972 122.107 -2.135 RESID 419 (D): HA 3.593 3.593 4.893 -1.300 RESID 419 (D): C 177.545 177.545 176.989 0.556 RESID 419 (D): CA 56.419 56.419 54.894 1.525 RESID 419 (D): CB 42.035 42.035 40.927 1.108 RESID 419 (D): H 8.250 8.250 8.550 -0.300 RESID 420 (G): N 116.020 116.020 112.028 3.992 RESID 420 (G): C 173.763 173.763 174.001 -0.238 RESID 420 (G): CA 45.354 45.354 44.897 0.457 RESID 420 (G): H 8.704 8.704 8.879 -0.175 RESID 421 (Q): N 121.514 121.514 121.374 0.140 RESID 421 (Q): HA 4.048 4.048 4.438 -0.390 RESID 421 (Q): C 175.023 175.023 174.854 0.169 RESID 421 (Q): CA 56.709 56.709 55.154 1.555 RESID 421 (Q): CB 29.511 29.511 30.434 -0.923 RESID 421 (Q): H 7.867 7.867 7.564 0.303 RESID 422 (E): N 123.859 123.859 123.052 0.807 RESID 422 (E): HA 5.186 5.186 5.237 -0.051 RESID 422 (E): C 176.877 176.877 175.716 1.161 RESID 422 (E): CA 55.786 55.786 55.038 0.748 RESID 422 (E): CB 31.509 31.509 31.637 -0.128 RESID 422 (E): H 8.568 8.568 8.500 0.068 RESID 423 (L): N 125.867 125.867 124.965 0.902 RESID 423 (L): HA 5.080 5.080 4.632 0.448 RESID 423 (L): C 174.470 174.470 174.504 -0.034 RESID 423 (L): CA 53.686 53.686 53.334 0.352 RESID 423 (L): CB 44.966 44.966 45.545 -0.579 RESID 423 (L): H 9.313 9.313 9.188 0.125 RESID 424 (A): N 126.044 126.044 128.998 -2.954 RESID 424 (A): HA 5.206 5.206 5.069 0.137 RESID 424 (A): C 176.786 176.786 175.216 1.570 RESID 424 (A): CA 51.049 51.049 50.308 0.741 RESID 424 (A): CB 20.453 20.453 20.762 -0.310 RESID 424 (A): H 8.918 8.918 8.652 0.266 RESID 425 (V): N 124.759 124.759 124.845 -0.086 RESID 425 (V): HA 5.344 5.344 5.032 0.312 RESID 425 (V): C 173.757 173.757 173.537 0.220 RESID 425 (V): CA 60.886 60.886 60.132 0.754 RESID 425 (V): CB 34.908 34.908 36.306 -1.399 RESID 425 (V): H 9.357 9.357 8.701 0.656 RESID 426 (A): N 129.353 129.353 130.461 -1.108 RESID 426 (A): HA 5.045 5.045 4.761 0.284 RESID 426 (A): C 175.938 175.938 174.934 1.004 RESID 426 (A): CA 50.133 50.133 50.262 -0.129 RESID 426 (A): CB 22.758 22.758 22.052 0.706 RESID 426 (A): H 8.502 8.502 9.195 -0.693 RESID 427 (D): N 120.165 120.165 121.880 -1.715 RESID 427 (D): HA 5.100 5.100 5.005 0.095 RESID 427 (D): C 176.669 176.669 176.761 -0.092 RESID 427 (D): CA 54.491 54.491 52.292 2.199 RESID 427 (D): CB 46.891 46.891 44.562 2.329 RESID 427 (D): H 8.906 8.906 8.059 0.847 RESID 428 (V): N 119.201 119.201 116.373 2.828 RESID 428 (V): HA 4.153 4.153 4.272 -0.119 RESID 428 (V): C 177.085 177.085 176.314 0.771 RESID 428 (V): CA 63.992 63.992 64.509 -0.517 RESID 428 (V): CB 31.772 31.772 31.592 0.180 RESID 428 (V): H 8.114 8.114 8.640 -0.526 RESID 429 (T): N 110.173 110.173 112.558 -2.385 RESID 429 (T): HA 4.235 4.235 4.507 -0.272 RESID 429 (T): C 174.905 174.905 174.796 0.109 RESID 429 (T): CA 63.533 63.533 62.738 0.795 RESID 429 (T): CB 70.613 70.613 69.600 1.013 RESID 429 (T): H 7.899 7.899 8.547 -0.648 RESID 430 (T): N 116.438 116.438 115.179 1.259 RESID 430 (T): HA 5.132 5.132 4.902 0.230 RESID 430 (T): C 173.160 173.160 172.562 0.598 RESID 430 (T): CA 57.863 57.863 58.711 -0.848 RESID 430 (T): CB 71.050 71.050 70.806 0.244 RESID 430 (T): H 7.810 7.810 8.338 -0.528 RESID 431 (P): HA 4.582 4.582 4.515 0.067 RESID 431 (P): CA 64.086 64.086 63.233 0.854 RESID 431 (P): CB 31.995 31.995 31.998 -0.003 RESID 432 (Q): N 117.241 117.241 119.921 -2.680 RESID 432 (Q): HA 4.618 4.618 4.310 0.308 RESID 432 (Q): C 175.653 175.653 175.248 0.405 RESID 432 (Q): CA 54.491 54.491 55.131 -0.640 RESID 432 (Q): CB 30.799 30.799 28.347 2.452 RESID 432 (Q): H 7.786 7.786 7.682 0.104 RESID 433 (T): N 119.651 119.651 117.791 1.860 RESID 433 (T): HA 4.440 4.440 4.804 -0.364 RESID 433 (T): C 173.939 173.939 174.264 -0.325 RESID 433 (T): CA 63.792 63.792 61.313 2.479 RESID 433 (T): CB 70.357 70.357 69.680 0.677 RESID 433 (T): H 8.460 8.460 8.242 0.218 RESID 434 (V): N 128.068 128.068 124.181 3.887 RESID 434 (V): HA 4.153 4.153 4.875 -0.723 RESID 434 (V): C 174.083 174.083 174.874 -0.791 RESID 434 (V): CA 61.827 61.827 60.243 1.584 RESID 434 (V): CB 33.937 33.937 34.873 -0.936 RESID 434 (V): H 9.275 9.275 8.467 0.808 RESID 435 (L): N 125.755 125.755 125.067 0.688 RESID 435 (L): HA 5.304 5.304 5.265 0.039 RESID 435 (L): C 176.455 176.455 175.914 0.541 RESID 435 (L): CA 53.396 53.396 53.208 0.188 RESID 435 (L): CB 44.023 44.023 41.998 2.025 RESID 435 (L): H 8.169 8.169 8.197 -0.028 RESID 436 (F): N 120.743 120.743 123.079 -2.336 RESID 436 (F): HA 5.314 5.314 5.498 -0.184 RESID 436 (F): C 174.788 174.788 175.228 -0.440 RESID 436 (F): CA 56.327 56.327 56.371 -0.044 RESID 436 (F): CB 43.330 43.330 43.178 0.152 RESID 436 (F): H 9.222 9.222 9.541 -0.319 RESID 437 (K): N 123.120 123.120 122.674 0.446 RESID 437 (K): HA 4.708 4.708 5.047 -0.339 RESID 437 (K): C 174.606 174.606 175.431 -0.825 RESID 437 (K): CA 55.139 55.139 55.529 -0.390 RESID 437 (K): CB 34.269 34.269 34.709 -0.440 RESID 437 (K): H 8.908 8.908 9.345 -0.437 RESID 438 (L): N 128.422 128.422 124.822 3.600 RESID 438 (L): HA 4.480 4.480 4.909 -0.429 RESID 438 (L): C 175.327 175.327 175.564 -0.237 RESID 438 (L): CA 55.139 55.139 53.667 1.472 RESID 438 (L): CB 43.976 43.976 41.752 2.224 RESID 438 (L): H 8.755 8.755 8.557 0.198 RESID 439 (H): N 123.859 123.859 123.219 0.640 RESID 439 (H): HA 5.180 5.180 4.846 0.334 RESID 439 (H): C 174.297 174.297 173.577 0.720 RESID 439 (H): CA 53.396 53.396 54.137 -0.741 RESID 439 (H): CB 30.786 30.786 32.861 -2.075 RESID 439 (H): H 8.891 8.891 8.930 -0.039 RESID 440 (F): N 123.544 123.544 123.587 -0.043 RESID 440 (F): HA 6.231 6.231 5.826 0.405 RESID 440 (F): C 178.229 178.229 176.450 1.779 RESID 440 (F): CA 53.690 53.690 56.808 -3.118 RESID 440 (F): CB 39.477 39.477 40.787 -1.310 RESID 440 (F): H 8.896 8.896 8.843 0.053 RESID 441 (T): N 114.382 114.382 119.850 -5.468 RESID 441 (T): HA 4.617 4.617 4.580 0.037 RESID 441 (T): C 173.867 173.867 173.735 0.132 RESID 441 (T): CA 61.327 61.327 61.713 -0.386 RESID 441 (T): CB 69.561 69.561 69.358 0.203 RESID 441 (T): H 7.973 7.973 8.839 -0.866 N HA C CA CB H RESID 348 (Q): 0.200 0.045 -0.211 -0.580 0.486 -0.186 RESID 349 (L): 3.253 0.049 0.144 0.721 0.110 0.850 RESID 350 (P): ----- -0.157 0.913 0.329 0.131 ----- RESID 351 (Q): -0.842 -0.100 0.911 0.925 -1.621 -0.394 RESID 352 (N): 3.691 -0.037 -0.028 1.468 0.090 0.254 RESID 353 (I): 4.054 0.091 0.072 0.638 0.202 -0.179 RESID 354 (Q): -1.926 0.386 0.164 0.503 -0.347 -0.367 RESID 355 (F): -4.377 -0.070 0.196 0.916 2.369 -0.667 RESID 356 (S): -1.052 -0.123 0.797 -0.142 0.641 0.079 RESID 357 (P): ----- -0.450 -1.422 0.028 -0.306 ----- RESID 358 (S): -1.681 -0.015 0.161 -0.416 0.929 -0.534 RESID 359 (A): 1.059 -0.026 1.400 0.339 -0.494 -0.235 RESID 360 (K): -1.318 -0.056 2.332 0.114 -0.691 0.374 RESID 361 (L): 0.053 -0.054 0.696 0.064 -1.614 0.293 RESID 362 (Q): 1.058 -0.218 -1.398 -0.133 1.590 1.124 RESID 363 (E): -3.523 -0.080 0.949 1.035 0.994 0.322 RESID 364 (V): 1.585 -0.210 -0.453 -0.354 -0.248 -0.214 RESID 365 (L): 1.114 0.086 0.389 0.993 0.262 0.199 RESID 366 (D): 0.666 -0.042 -1.089 0.092 -0.533 1.156 RESID 367 (Y): 1.013 0.143 0.587 1.326 0.030 0.040 RESID 368 (L): -0.629 -0.165 0.375 0.449 -0.394 0.388 RESID 369 (T): -3.477 0.145 2.640 0.240 0.358 0.251 RESID 370 (N): 0.098 -0.152 1.462 1.405 -1.908 -0.200 RESID 371 (S): 0.040 -0.109 1.260 -1.559 0.308 -0.842 RESID 372 (A): 8.382 -0.086 -1.220 0.684 0.645 0.525 RESID 373 (S): -3.492 -0.056 -0.924 -0.392 0.433 -0.130 RESID 374 (L): 1.053 -0.125 -1.178 2.197 2.497 -0.305 RESID 375 (Q): -2.330 -0.058 -0.922 -1.893 0.041 0.376 RESID 376 (M): 2.211 -0.370 -0.395 1.672 0.041 0.260 RESID 377 (K): 2.056 0.164 1.386 1.189 2.961 1.066 RESID 378 (S): -1.686 0.092 -1.371 -2.043 -0.088 2.645 RESID 379 (P): ----- 0.645 -0.163 0.488 1.177 ----- RESID 380 (A): -1.232 0.202 1.237 0.090 0.149 -0.082 RESID 381 (I): 1.496 -0.579 0.305 1.776 0.615 -0.034 RESID 382 (T): 1.836 0.248 -0.461 -0.424 0.031 0.478 RESID 383 (A): -3.688 -0.069 0.365 0.506 0.005 -0.238 RESID 384 (T): 3.836 -0.233 0.143 1.447 -0.494 0.327 RESID 385 (L): 1.512 0.172 0.566 -0.201 0.686 -0.449 RESID 386 (E): -1.888 0.071 0.272 0.628 -1.381 0.091 RESID 387 (G): 2.427 ----- -0.422 0.210 ----- 0.185 RESID 388 (K): -0.764 0.179 -0.203 0.301 1.281 0.021 RESID 389 (N): 1.726 0.161 0.116 0.465 -0.190 0.030 RESID 390 (R): -2.155 0.052 0.485 0.246 0.484 0.089 RESID 391 (T): -0.911 -0.210 0.282 0.753 -0.776 0.239 RESID 392 (L): -0.938 -0.101 0.665 0.016 -0.868 0.395 RESID 393 (Y): -4.101 0.007 0.436 1.408 -0.436 -0.251 RESID 402 (E): 8.398 ----- ----- ----- ----- 0.201 RESID 403 (R): -6.260 -0.025 ----- 1.605 1.328 -0.450 RESID 404 (T): -8.324 1.121 ----- ----- ----- -0.376 RESID 405 (R): 6.345 ----- ----- ----- ----- 0.525 RESID 406 (P): ----- 0.168 0.680 0.657 -0.673 ----- RESID 407 (N): -2.030 -0.139 0.271 -0.291 0.067 -0.245 RESID 408 (L): -3.320 -0.347 -0.862 0.376 0.012 -0.074 RESID 409 (S): -3.403 0.192 -1.062 -1.094 0.430 -0.391 RESID 410 (K): 2.310 0.198 0.368 0.199 0.128 0.180 RESID 411 (T): -0.408 0.283 -0.595 -0.203 0.053 0.813 RESID 412 (L): -3.073 -0.029 0.615 -0.204 -1.467 -0.471 RESID 413 (K): -3.972 0.476 1.736 -0.469 0.525 0.528 RESID 414 (E): 3.999 -0.017 0.271 0.176 0.298 0.192 RESID 415 (L): 1.498 0.004 -1.270 0.151 0.820 -0.026 RESID 416 (G): -1.043 ----- 0.218 0.013 ----- 0.336 RESID 417 (L): -1.947 0.033 0.568 -0.529 -1.470 -0.353 RESID 418 (V): -8.989 0.442 0.139 0.095 -0.312 -0.106 RESID 419 (D): -2.135 -1.300 0.556 1.525 1.108 -0.300 RESID 420 (G): 3.992 ----- -0.238 0.457 ----- -0.175 RESID 421 (Q): 0.140 -0.390 0.169 1.555 -0.923 0.303 RESID 422 (E): 0.807 -0.051 1.161 0.748 -0.128 0.068 RESID 423 (L): 0.902 0.448 -0.034 0.352 -0.579 0.125 RESID 424 (A): -2.954 0.137 1.570 0.741 -0.310 0.266 RESID 425 (V): -0.086 0.312 0.220 0.754 -1.399 0.656 RESID 426 (A): -1.108 0.284 1.004 -0.129 0.706 -0.693 RESID 427 (D): -1.715 0.095 -0.092 2.199 2.329 0.847 RESID 428 (V): 2.828 -0.119 0.771 -0.517 0.180 -0.526 RESID 429 (T): -2.385 -0.272 0.109 0.795 1.013 -0.648 RESID 430 (T): 1.259 0.230 0.598 -0.848 0.244 -0.528 RESID 431 (P): ----- 0.067 ----- 0.854 -0.003 ----- RESID 432 (Q): -2.680 0.308 0.405 -0.640 2.452 0.104 RESID 433 (T): 1.860 -0.364 -0.325 2.479 0.677 0.218 RESID 434 (V): 3.887 -0.723 -0.791 1.584 -0.936 0.808 RESID 435 (L): 0.688 0.039 0.541 0.188 2.025 -0.028 RESID 436 (F): -2.336 -0.184 -0.440 -0.044 0.152 -0.319 RESID 437 (K): 0.446 -0.339 -0.825 -0.390 -0.440 -0.437 RESID 438 (L): 3.600 -0.429 -0.237 1.472 2.224 0.198 RESID 439 (H): 0.640 0.334 0.720 -0.741 -2.075 -0.039 RESID 440 (F): -0.043 0.405 1.779 -3.118 -1.310 0.053 RESID 441 (T): -5.468 0.037 0.132 -0.386 0.203 -0.866 DATA CS_STAT_INFO N RMS: 3.109 ppm Count: 81 Average Difference: 0.218 +/- 3.121 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 88 Average Difference: -0.022 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 82 Average Difference: -0.216 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 84 Average Difference: -0.331 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 81 Average Difference: -0.131 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 81 Average Difference: -0.075 +/- 0.526 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.735 -0.165 RESID 347 (S): C 174.335 174.335 174.557 -0.222 RESID 347 (S): CA 58.350 58.350 57.045 1.305 RESID 347 (S): CB 63.999 63.999 65.138 -1.139 RESID 348 (Q): N 122.478 122.478 122.913 -0.435 RESID 348 (Q): HA 4.430 4.430 4.296 0.134 RESID 348 (Q): C 175.651 175.651 175.184 0.467 RESID 348 (Q): CA 55.743 55.743 56.597 -0.854 RESID 348 (Q): CB 29.750 29.750 29.097 0.653 RESID 348 (Q): H 8.532 8.532 8.672 -0.140 RESID 349 (L): N 125.369 125.369 122.281 3.088 RESID 349 (L): HA 4.634 4.634 4.622 0.012 RESID 349 (L): C 175.324 175.324 175.526 -0.202 RESID 349 (L): CA 53.197 53.197 52.066 1.131 RESID 349 (L): CB 41.867 41.867 41.794 0.073 RESID 349 (L): H 8.403 8.403 7.659 0.744 RESID 350 (P): HA 4.360 4.360 4.490 -0.130 RESID 350 (P): C 176.639 176.639 175.835 0.804 RESID 350 (P): CA 62.748 62.748 62.300 0.448 RESID 350 (P): CB 32.319 32.319 32.287 0.032 RESID 351 (Q): N 121.707 121.707 122.809 -1.102 RESID 351 (Q): HA 4.428 4.428 4.490 -0.062 RESID 351 (Q): C 175.898 175.898 175.105 0.793 RESID 351 (Q): CA 55.678 55.678 54.950 0.728 RESID 351 (Q): CB 30.054 30.054 31.069 -1.015 RESID 351 (Q): H 8.255 8.255 8.580 -0.325 RESID 352 (N): N 123.275 123.275 120.388 2.887 RESID 352 (N): HA 5.470 5.470 5.772 -0.302 RESID 352 (N): C 175.324 175.324 175.536 -0.212 RESID 352 (N): CA 54.009 54.009 52.322 1.687 RESID 352 (N): CB 40.414 40.414 40.920 -0.506 RESID 352 (N): H 8.860 8.860 8.666 0.194 RESID 353 (I): N 119.104 119.104 115.381 3.723 RESID 353 (I): HA 4.625 4.625 4.731 -0.106 RESID 353 (I): C 173.669 173.669 173.945 -0.276 RESID 353 (I): CA 60.201 60.201 59.612 0.589 RESID 353 (I): CB 41.404 41.404 41.571 -0.167 RESID 353 (I): H 8.808 8.808 9.136 -0.328 RESID 354 (Q): N 122.671 122.671 122.669 0.002 RESID 354 (Q): HA 5.586 5.586 5.460 0.126 RESID 354 (Q): C 174.274 174.274 174.299 -0.025 RESID 354 (Q): CA 54.491 54.491 54.013 0.478 RESID 354 (Q): CB 31.120 31.120 31.279 -0.158 RESID 354 (Q): H 8.021 8.021 8.222 -0.201 RESID 355 (F): N 120.679 120.679 122.673 -1.994 RESID 355 (F): HA 4.635 4.635 4.734 -0.099 RESID 355 (F): C 174.715 174.715 174.828 -0.113 RESID 355 (F): CA 57.226 57.226 56.441 0.786 RESID 355 (F): CB 45.969 45.969 43.681 2.288 RESID 355 (F): H 8.403 8.403 9.258 -0.855 RESID 356 (S): N 116.116 116.116 117.801 -1.685 RESID 356 (S): HA 5.020 5.020 5.313 -0.293 RESID 356 (S): C 174.917 174.917 174.328 0.589 RESID 356 (S): CA 56.110 56.110 56.748 -0.638 RESID 356 (S): CB 63.879 63.879 63.149 0.730 RESID 356 (S): H 8.757 8.757 8.699 0.058 RESID 357 (P): HA 3.776 3.776 4.182 -0.406 RESID 357 (P): C 176.155 176.155 177.602 -1.447 RESID 357 (P): CA 64.886 64.886 65.164 -0.278 RESID 357 (P): CB 31.222 31.222 31.542 -0.320 RESID 358 (S): N 107.859 107.859 110.835 -2.976 RESID 358 (S): HA 4.388 4.388 4.536 -0.148 RESID 358 (S): C 173.972 173.972 174.516 -0.544 RESID 358 (S): CA 57.728 57.728 58.036 -0.308 RESID 358 (S): CB 63.879 63.879 62.753 1.126 RESID 358 (S): H 7.636 7.636 8.055 -0.419 RESID 359 (A): N 126.012 126.012 125.541 0.471 RESID 359 (A): HA 4.320 4.320 4.464 -0.144 RESID 359 (A): C 177.288 177.288 176.230 1.058 RESID 359 (A): CA 52.849 52.849 51.936 0.913 RESID 359 (A): CB 19.372 19.372 20.596 -1.224 RESID 359 (A): H 7.937 7.937 8.089 -0.152 RESID 360 (K): N 119.699 119.699 122.294 -2.595 RESID 360 (K): HA 4.751 4.751 4.721 0.030 RESID 360 (K): C 179.638 179.638 177.611 2.027 RESID 360 (K): CA 54.815 54.815 55.437 -0.622 RESID 360 (K): CB 33.127 33.127 33.463 -0.336 RESID 360 (K): H 8.523 8.523 9.395 -0.872 RESID 361 (L): N 123.297 123.297 123.379 -0.082 RESID 361 (L): HA 3.828 3.828 3.936 -0.108 RESID 361 (L): C 178.714 178.714 178.081 0.633 RESID 361 (L): CA 58.321 58.321 58.030 0.291 RESID 361 (L): CB 40.240 40.240 41.796 -1.556 RESID 361 (L): H 8.383 8.383 8.150 0.233 RESID 362 (Q): N 117.900 117.900 118.094 -0.194 RESID 362 (Q): HA 3.621 3.621 3.942 -0.321 RESID 362 (Q): C 176.370 176.370 178.025 -1.655 RESID 362 (Q): CA 58.547 58.547 59.247 -0.700 RESID 362 (Q): CB 29.442 29.442 28.638 0.804 RESID 362 (Q): H 8.766 8.766 8.003 0.763 RESID 363 (E): N 116.341 116.341 118.839 -2.498 RESID 363 (E): HA 4.201 4.201 4.341 -0.140 RESID 363 (E): C 180.135 180.135 179.142 0.993 RESID 363 (E): CA 59.669 59.669 59.078 0.591 RESID 363 (E): CB 29.870 29.870 29.335 0.535 RESID 363 (E): H 7.783 7.783 7.635 0.148 RESID 364 (V): N 120.647 120.647 119.177 1.470 RESID 364 (V): HA 3.421 3.421 3.552 -0.131 RESID 364 (V): C 177.380 177.380 177.777 -0.397 RESID 364 (V): CA 65.433 65.433 65.621 -0.188 RESID 364 (V): CB 30.964 30.964 31.116 -0.152 RESID 364 (V): H 7.224 7.224 7.219 0.005 RESID 365 (L): N 120.743 120.743 119.369 1.374 RESID 365 (L): HA 3.916 3.916 3.935 -0.019 RESID 365 (L): C 178.974 178.974 178.376 0.598 RESID 365 (L): CA 58.612 58.612 57.498 1.114 RESID 365 (L): CB 41.425 41.425 40.498 0.926 RESID 365 (L): H 7.517 7.517 7.473 0.044 RESID 366 (D): N 119.329 119.329 119.254 0.075 RESID 366 (D): HA 4.306 4.306 4.512 -0.206 RESID 366 (D): C 177.992 177.992 179.075 -1.083 RESID 366 (D): CA 57.405 57.405 56.967 0.438 RESID 366 (D): CB 40.265 40.265 40.694 -0.429 RESID 366 (D): H 8.805 8.805 7.713 1.092 RESID 367 (Y): N 121.643 121.643 121.643 0.000 RESID 367 (Y): HA 4.305 4.305 4.236 0.069 RESID 367 (Y): C 177.701 177.701 176.941 0.760 RESID 367 (Y): CA 61.777 61.777 60.822 0.955 RESID 367 (Y): CB 38.801 38.801 38.707 0.094 RESID 367 (Y): H 7.718 7.718 7.959 -0.241 RESID 368 (L): N 118.414 118.414 119.176 -0.762 RESID 368 (L): HA 3.910 3.910 4.059 -0.149 RESID 368 (L): C 178.019 178.019 177.769 0.250 RESID 368 (L): CA 57.773 57.773 57.359 0.414 RESID 368 (L): CB 42.032 42.032 42.286 -0.254 RESID 368 (L): H 8.060 8.060 7.759 0.301 RESID 369 (T): N 106.606 106.606 109.857 -3.251 RESID 369 (T): HA 4.507 4.507 4.309 0.198 RESID 369 (T): C 176.576 176.576 173.515 3.061 RESID 369 (T): CA 63.245 63.245 63.414 -0.169 RESID 369 (T): CB 70.517 70.517 70.018 0.499 RESID 369 (T): H 8.017 8.017 7.695 0.322 RESID 370 (N): N 118.847 118.847 119.752 -0.905 RESID 370 (N): HA 4.846 4.846 4.812 0.034 RESID 370 (N): C 176.455 176.455 174.973 1.482 RESID 370 (N): CA 53.944 53.944 52.230 1.714 RESID 370 (N): CB 39.718 39.718 40.156 -0.438 RESID 370 (N): H 8.149 8.149 8.369 -0.220 RESID 371 (S): N 116.888 116.888 121.316 -4.428 RESID 371 (S): HA 4.375 4.375 4.479 -0.104 RESID 371 (S): C 176.257 176.257 175.004 1.253 RESID 371 (S): CA 59.603 59.603 60.902 -1.299 RESID 371 (S): CB 63.792 63.792 63.557 0.235 RESID 371 (S): H 7.889 7.889 8.805 -0.916 RESID 372 (A): N 128.743 128.743 121.898 6.845 RESID 372 (A): HA 4.228 4.228 4.415 -0.187 RESID 372 (A): C 178.538 178.538 180.243 -1.705 RESID 372 (A): CA 54.491 54.491 54.239 0.252 RESID 372 (A): CB 18.772 18.772 18.794 -0.022 RESID 372 (A): H 8.836 8.836 7.814 1.022 RESID 373 (S): N 110.751 110.751 114.395 -3.644 RESID 373 (S): HA 4.426 4.426 4.395 0.031 RESID 373 (S): C 174.548 174.548 175.201 -0.653 RESID 373 (S): CA 59.415 59.415 60.716 -1.301 RESID 373 (S): CB 63.394 63.394 63.738 -0.344 RESID 373 (S): H 8.069 8.069 8.606 -0.537 RESID 374 (L): N 122.012 122.012 120.709 1.303 RESID 374 (L): HA 4.465 4.465 4.583 -0.118 RESID 374 (L): C 175.716 175.716 177.393 -1.677 RESID 374 (L): CA 56.132 56.132 54.193 1.939 RESID 374 (L): CB 44.295 44.295 42.554 1.741 RESID 374 (L): H 7.547 7.547 7.700 -0.153 RESID 375 (Q): N 116.052 116.052 119.882 -3.830 RESID 375 (Q): HA 4.003 4.003 4.111 -0.108 RESID 375 (Q): C 175.498 175.498 177.146 -1.648 RESID 375 (Q): CA 56.434 56.434 58.775 -2.341 RESID 375 (Q): CB 27.948 27.948 28.377 -0.429 RESID 375 (Q): H 8.060 8.060 7.601 0.459 RESID 376 (M): N 117.691 117.691 115.006 2.685 RESID 376 (M): HA 4.283 4.283 4.584 -0.301 RESID 376 (M): C 175.843 175.843 176.606 -0.763 RESID 376 (M): CA 57.728 57.728 55.731 1.997 RESID 376 (M): CB 33.451 33.451 33.331 0.120 RESID 376 (M): H 8.211 8.211 8.120 0.091 RESID 377 (K): N 122.028 122.028 119.761 2.267 RESID 377 (K): HA 4.414 4.414 4.251 0.163 RESID 377 (K): C 177.837 177.837 176.253 1.584 RESID 377 (K): CA 58.052 58.052 56.411 1.641 RESID 377 (K): CB 34.994 34.994 31.881 3.113 RESID 377 (K): H 9.461 9.461 8.191 1.270 RESID 378 (S): N 115.056 115.056 116.100 -1.044 RESID 378 (S): HA 4.650 4.650 4.358 0.292 RESID 378 (S): C 172.026 172.026 172.943 -0.917 RESID 378 (S): CA 55.038 55.038 56.694 -1.656 RESID 378 (S): CB 62.908 62.908 62.772 0.136 RESID 378 (S): H 10.101 10.101 7.940 2.161 RESID 379 (P): HA 5.043 5.043 4.217 0.826 RESID 379 (P): C 175.422 175.422 175.087 0.335 RESID 379 (P): CA 63.792 63.792 63.057 0.735 RESID 379 (P): CB 33.703 33.703 32.373 1.330 RESID 380 (A): N 121.498 121.498 123.274 -1.776 RESID 380 (A): HA 5.137 5.137 4.708 0.429 RESID 380 (A): C 177.313 177.313 175.680 1.633 RESID 380 (A): CA 50.661 50.661 50.482 0.179 RESID 380 (A): CB 22.118 22.118 21.974 0.143 RESID 380 (A): H 8.894 8.894 8.815 0.079 RESID 381 (I): N 120.470 120.470 124.949 -4.479 RESID 381 (I): HA 4.967 4.967 4.796 0.171 RESID 381 (I): C 175.314 175.314 175.510 -0.196 RESID 381 (I): CA 61.056 61.056 60.180 0.876 RESID 381 (I): CB 41.364 41.364 40.033 1.331 RESID 381 (I): H 9.038 9.038 8.840 0.198 RESID 382 (T): N 123.297 123.297 122.917 0.380 RESID 382 (T): HA 5.252 5.252 4.902 0.350 RESID 382 (T): C 172.289 172.289 172.619 -0.330 RESID 382 (T): CA 60.977 60.977 60.999 -0.022 RESID 382 (T): CB 71.919 71.919 71.380 0.539 RESID 382 (T): H 9.363 9.363 9.094 0.269 RESID 383 (A): N 123.340 123.340 128.221 -4.881 RESID 383 (A): HA 4.935 4.935 4.958 -0.023 RESID 383 (A): C 175.743 175.743 175.533 0.210 RESID 383 (A): CA 51.147 51.147 50.849 0.298 RESID 383 (A): CB 22.758 22.758 22.715 0.043 RESID 383 (A): H 8.896 8.896 8.654 0.242 RESID 384 (T): N 118.815 118.815 118.109 0.706 RESID 384 (T): HA 4.892 4.892 5.136 -0.244 RESID 384 (T): C 174.098 174.098 174.057 0.041 RESID 384 (T): CA 62.310 62.310 61.387 0.923 RESID 384 (T): CB 69.263 69.263 69.629 -0.366 RESID 384 (T): H 8.968 8.968 8.470 0.498 RESID 385 (L): N 128.711 128.711 129.228 -0.517 RESID 385 (L): HA 4.791 4.791 4.756 0.035 RESID 385 (L): C 176.479 176.479 175.926 0.553 RESID 385 (L): CA 53.944 53.944 53.995 -0.051 RESID 385 (L): CB 44.966 44.966 44.583 0.383 RESID 385 (L): H 8.667 8.667 9.075 -0.408 RESID 386 (E): N 124.470 124.470 126.981 -2.511 RESID 386 (E): HA 3.936 3.936 3.929 0.007 RESID 386 (E): C 176.878 176.878 176.243 0.635 RESID 386 (E): CA 57.226 57.226 56.522 0.704 RESID 386 (E): CB 27.735 27.735 29.105 -1.371 RESID 386 (E): H 9.547 9.547 9.291 0.256 RESID 387 (G): N 104.068 104.068 103.597 0.471 RESID 387 (G): C 173.993 173.993 173.886 0.107 RESID 387 (G): CA 45.596 45.596 45.161 0.435 RESID 387 (G): H 8.578 8.578 8.336 0.242 RESID 388 (K): N 120.422 120.422 120.880 -0.458 RESID 388 (K): HA 4.701 4.701 4.527 0.174 RESID 388 (K): C 175.054 175.054 175.236 -0.182 RESID 388 (K): CA 54.491 54.491 54.797 -0.305 RESID 388 (K): CB 34.968 34.968 34.424 0.544 RESID 388 (K): H 7.826 7.826 7.761 0.065 RESID 389 (N): N 122.606 122.606 121.144 1.462 RESID 389 (N): HA 4.895 4.895 4.769 0.126 RESID 389 (N): C 174.905 174.905 174.893 0.012 RESID 389 (N): CA 53.944 53.944 53.058 0.886 RESID 389 (N): CB 39.229 39.229 38.922 0.307 RESID 389 (N): H 8.827 8.827 8.694 0.133 RESID 390 (R): N 125.867 125.867 126.157 -0.290 RESID 390 (R): HA 4.756 4.756 4.664 0.092 RESID 390 (R): C 175.224 175.224 175.249 -0.025 RESID 390 (R): CA 54.491 54.491 54.666 -0.175 RESID 390 (R): CB 32.973 32.973 32.312 0.661 RESID 390 (R): H 9.220 9.220 9.079 0.141 RESID 391 (T): N 122.574 122.574 123.228 -0.654 RESID 391 (T): HA 4.289 4.289 4.333 -0.044 RESID 391 (T): C 174.010 174.010 174.675 -0.665 RESID 391 (T): CA 63.509 63.509 63.812 -0.303 RESID 391 (T): CB 68.716 68.716 69.032 -0.316 RESID 391 (T): H 8.940 8.940 8.687 0.253 RESID 392 (L): N 128.647 128.647 124.047 4.600 RESID 392 (L): HA 4.339 4.339 4.715 -0.376 RESID 392 (L): C 176.670 176.670 175.772 0.898 RESID 392 (L): CA 56.132 56.132 55.329 0.803 RESID 392 (L): CB 42.678 42.678 42.838 -0.160 RESID 392 (L): H 9.096 9.096 8.083 1.013 RESID 393 (Y): N 113.514 113.514 119.601 -6.087 RESID 393 (Y): HA 4.618 4.618 4.443 0.175 RESID 393 (Y): C 173.455 173.455 174.239 -0.784 RESID 393 (Y): CA 59.415 59.415 59.732 -0.317 RESID 393 (Y): CB 41.384 41.384 40.575 0.809 RESID 393 (Y): H 7.562 7.562 7.709 -0.147 RESID 402 (E): N 128.181 128.181 118.538 9.643 RESID 402 (E): H 8.645 8.645 8.495 0.150 RESID 403 (R): N 117.080 117.080 125.897 -8.817 RESID 403 (R): HA 4.302 4.302 4.558 -0.256 RESID 403 (R): CA 58.321 58.321 56.400 1.921 RESID 403 (R): CB 31.165 31.165 31.092 0.073 RESID 403 (R): H 8.278 8.278 8.661 -0.383 RESID 404 (T): N 108.390 108.390 116.006 -7.616 RESID 404 (T): HA 4.932 4.932 4.244 0.688 RESID 404 (T): H 8.301 8.301 8.210 0.091 RESID 405 (R): N 126.639 126.639 119.539 7.100 RESID 405 (R): H 8.549 8.549 8.968 -0.419 RESID 406 (P): HA 4.431 4.431 4.384 0.047 RESID 406 (P): C 178.434 178.434 178.013 0.421 RESID 406 (P): CA 65.980 65.980 64.813 1.167 RESID 406 (P): CB 31.348 31.348 32.072 -0.724 RESID 407 (N): N 114.574 114.574 116.921 -2.347 RESID 407 (N): HA 4.390 4.390 4.449 -0.059 RESID 407 (N): C 177.863 177.863 177.682 0.181 RESID 407 (N): CA 55.308 55.308 55.642 -0.334 RESID 407 (N): CB 37.530 37.530 37.208 0.322 RESID 407 (N): H 8.481 8.481 8.615 -0.134 RESID 408 (L): N 115.667 115.667 116.750 -1.083 RESID 408 (L): HA 3.861 3.861 4.150 -0.289 RESID 408 (L): C 177.708 177.708 178.120 -0.412 RESID 408 (L): CA 57.667 57.667 57.232 0.435 RESID 408 (L): CB 41.706 41.706 41.852 -0.146 RESID 408 (L): H 8.022 8.022 7.779 0.243 RESID 409 (S): N 109.209 109.209 110.950 -1.741 RESID 409 (S): HA 4.588 4.588 4.439 0.149 RESID 409 (S): C 173.870 173.870 174.772 -0.902 RESID 409 (S): CA 58.321 58.321 58.821 -0.500 RESID 409 (S): CB 63.855 63.855 63.817 0.038 RESID 409 (S): H 7.232 7.232 7.420 -0.188 RESID 410 (K): N 122.735 122.735 121.695 1.040 RESID 410 (K): HA 4.609 4.609 4.579 0.030 RESID 410 (K): C 175.946 175.946 175.676 0.270 RESID 410 (K): CA 55.463 55.463 55.041 0.422 RESID 410 (K): CB 34.422 34.422 34.570 -0.148 RESID 410 (K): H 7.543 7.543 7.411 0.132 RESID 411 (T): N 110.944 110.944 111.395 -0.451 RESID 411 (T): HA 5.003 5.003 4.720 0.283 RESID 411 (T): C 176.038 176.038 176.210 -0.172 RESID 411 (T): CA 60.221 60.221 60.335 -0.114 RESID 411 (T): CB 70.956 70.956 70.717 0.239 RESID 411 (T): H 8.980 8.980 8.038 0.942 RESID 412 (L): N 118.076 118.076 120.956 -2.880 RESID 412 (L): HA 3.961 3.961 4.001 -0.040 RESID 412 (L): C 179.227 179.227 178.789 0.438 RESID 412 (L): CA 58.321 58.321 58.613 -0.292 RESID 412 (L): CB 39.914 39.914 41.521 -1.607 RESID 412 (L): H 8.434 8.434 8.867 -0.433 RESID 413 (K): N 116.373 116.373 119.199 -2.826 RESID 413 (K): HA 4.285 4.285 3.901 0.384 RESID 413 (K): C 181.338 181.338 179.440 1.898 RESID 413 (K): CA 58.868 58.868 59.222 -0.354 RESID 413 (K): CB 32.606 32.606 32.225 0.381 RESID 413 (K): H 8.171 8.171 7.643 0.528 RESID 414 (E): N 123.731 123.731 119.435 4.296 RESID 414 (E): HA 4.072 4.072 4.080 -0.008 RESID 414 (E): C 179.202 179.202 178.718 0.484 RESID 414 (E): CA 58.868 58.868 58.541 0.327 RESID 414 (E): CB 29.566 29.566 29.268 0.298 RESID 414 (E): H 8.326 8.326 7.663 0.663 RESID 415 (L): N 119.008 119.008 116.828 2.180 RESID 415 (L): HA 4.218 4.218 4.267 -0.049 RESID 415 (L): C 176.505 176.505 177.774 -1.269 RESID 415 (L): CA 55.822 55.822 55.494 0.328 RESID 415 (L): CB 43.012 43.012 42.105 0.907 RESID 415 (L): H 7.993 7.993 7.561 0.432 RESID 416 (G): N 105.578 105.578 106.718 -1.140 RESID 416 (G): C 174.505 174.505 174.623 -0.118 RESID 416 (G): CA 45.191 45.191 45.323 -0.132 RESID 416 (G): H 7.880 7.880 7.601 0.279 RESID 417 (L): N 119.201 119.201 122.195 -2.994 RESID 417 (L): HA 4.599 4.599 4.615 -0.016 RESID 417 (L): C 176.208 176.208 176.410 -0.202 RESID 417 (L): CA 54.815 54.815 54.823 -0.008 RESID 417 (L): CB 41.867 41.867 42.849 -0.982 RESID 417 (L): H 7.466 7.466 7.552 -0.086 RESID 418 (V): N 112.871 112.871 117.087 -4.216 RESID 418 (V): HA 4.782 4.782 4.595 0.187 RESID 418 (V): C 174.804 174.804 175.079 -0.275 RESID 418 (V): CA 59.070 59.070 59.160 -0.090 RESID 418 (V): CB 35.557 35.557 34.772 0.785 RESID 418 (V): H 8.003 8.003 8.138 -0.135 RESID 419 (D): N 119.972 119.972 119.973 -0.001 RESID 419 (D): HA 3.593 3.593 4.585 -0.992 RESID 419 (D): C 177.545 177.545 177.005 0.540 RESID 419 (D): CA 56.419 56.419 54.985 1.434 RESID 419 (D): CB 42.035 42.035 40.974 1.061 RESID 419 (D): H 8.250 8.250 8.559 -0.309 RESID 420 (G): N 116.020 116.020 111.544 4.476 RESID 420 (G): C 173.763 173.763 173.916 -0.153 RESID 420 (G): CA 45.354 45.354 44.694 0.660 RESID 420 (G): H 8.704 8.704 8.800 -0.096 RESID 421 (Q): N 121.514 121.514 120.409 1.105 RESID 421 (Q): HA 4.048 4.048 4.202 -0.154 RESID 421 (Q): C 175.023 175.023 174.492 0.531 RESID 421 (Q): CA 56.709 56.709 55.731 0.978 RESID 421 (Q): CB 29.511 29.511 29.594 -0.083 RESID 421 (Q): H 7.867 7.867 7.416 0.451 RESID 422 (E): N 123.859 123.859 125.485 -1.626 RESID 422 (E): HA 5.186 5.186 5.068 0.118 RESID 422 (E): C 176.877 176.877 175.929 0.948 RESID 422 (E): CA 55.786 55.786 55.161 0.625 RESID 422 (E): CB 31.509 31.509 30.884 0.625 RESID 422 (E): H 8.568 8.568 8.557 0.011 RESID 423 (L): N 125.867 125.867 127.482 -1.615 RESID 423 (L): HA 5.080 5.080 4.650 0.430 RESID 423 (L): C 174.470 174.470 175.297 -0.827 RESID 423 (L): CA 53.686 53.686 53.659 0.027 RESID 423 (L): CB 44.966 44.966 44.989 -0.023 RESID 423 (L): H 9.313 9.313 9.145 0.168 RESID 424 (A): N 126.044 126.044 126.153 -0.109 RESID 424 (A): HA 5.206 5.206 4.831 0.375 RESID 424 (A): C 176.786 176.786 175.802 0.984 RESID 424 (A): CA 51.049 51.049 50.698 0.351 RESID 424 (A): CB 20.453 20.453 20.343 0.110 RESID 424 (A): H 8.918 8.918 8.941 -0.023 RESID 425 (V): N 124.759 124.759 125.136 -0.377 RESID 425 (V): HA 5.344 5.344 5.067 0.277 RESID 425 (V): C 173.757 173.757 174.536 -0.779 RESID 425 (V): CA 60.886 60.886 60.385 0.501 RESID 425 (V): CB 34.908 34.908 34.528 0.380 RESID 425 (V): H 9.357 9.357 8.845 0.512 RESID 426 (A): N 129.353 129.353 128.816 0.537 RESID 426 (A): HA 5.045 5.045 4.757 0.288 RESID 426 (A): C 175.938 175.938 175.036 0.902 RESID 426 (A): CA 50.133 50.133 50.290 -0.157 RESID 426 (A): CB 22.758 22.758 22.227 0.530 RESID 426 (A): H 8.502 8.502 9.178 -0.676 RESID 427 (D): N 120.165 120.165 122.925 -2.760 RESID 427 (D): HA 5.100 5.100 5.011 0.089 RESID 427 (D): C 176.669 176.669 176.068 0.601 RESID 427 (D): CA 54.491 54.491 52.565 1.927 RESID 427 (D): CB 46.891 46.891 44.657 2.234 RESID 427 (D): H 8.906 8.906 8.530 0.376 RESID 428 (V): N 119.201 119.201 118.085 1.116 RESID 428 (V): HA 4.153 4.153 4.216 -0.063 RESID 428 (V): C 177.085 177.085 176.835 0.250 RESID 428 (V): CA 63.992 63.992 64.343 -0.351 RESID 428 (V): CB 31.772 31.772 31.644 0.128 RESID 428 (V): H 8.114 8.114 8.702 -0.588 RESID 429 (T): N 110.173 110.173 111.802 -1.629 RESID 429 (T): HA 4.235 4.235 4.475 -0.240 RESID 429 (T): C 174.905 174.905 175.109 -0.204 RESID 429 (T): CA 63.533 63.533 62.779 0.754 RESID 429 (T): CB 70.613 70.613 69.435 1.178 RESID 429 (T): H 7.899 7.899 8.790 -0.891 RESID 430 (T): N 116.438 116.438 119.394 -2.956 RESID 430 (T): HA 5.132 5.132 4.758 0.374 RESID 430 (T): C 173.160 173.160 172.460 0.700 RESID 430 (T): CA 57.863 57.863 59.614 -1.751 RESID 430 (T): CB 71.050 71.050 70.762 0.288 RESID 430 (T): H 7.810 7.810 8.202 -0.392 RESID 431 (P): HA 4.582 4.582 4.528 0.054 RESID 431 (P): CA 64.086 64.086 62.931 1.155 RESID 431 (P): CB 31.995 31.995 32.011 -0.016 RESID 432 (Q): N 117.241 117.241 119.397 -2.156 RESID 432 (Q): HA 4.618 4.618 4.504 0.114 RESID 432 (Q): C 175.653 175.653 174.630 1.023 RESID 432 (Q): CA 54.491 54.491 54.465 0.026 RESID 432 (Q): CB 30.799 30.799 31.495 -0.696 RESID 432 (Q): H 7.786 7.786 7.594 0.192 RESID 433 (T): N 119.651 119.651 119.373 0.278 RESID 433 (T): HA 4.440 4.440 4.566 -0.126 RESID 433 (T): C 173.939 173.939 174.461 -0.522 RESID 433 (T): CA 63.792 63.792 62.997 0.795 RESID 433 (T): CB 70.357 70.357 69.138 1.219 RESID 433 (T): H 8.460 8.460 8.396 0.064 RESID 434 (V): N 128.068 128.068 127.902 0.166 RESID 434 (V): HA 4.153 4.153 4.420 -0.267 RESID 434 (V): C 174.083 174.083 174.689 -0.606 RESID 434 (V): CA 61.827 61.827 60.727 1.099 RESID 434 (V): CB 33.937 33.937 33.794 0.143 RESID 434 (V): H 9.275 9.275 8.913 0.362 RESID 435 (L): N 125.755 125.755 125.507 0.248 RESID 435 (L): HA 5.304 5.304 5.171 0.133 RESID 435 (L): C 176.455 176.455 175.896 0.559 RESID 435 (L): CA 53.396 53.396 53.218 0.178 RESID 435 (L): CB 44.023 44.023 41.520 2.502 RESID 435 (L): H 8.169 8.169 8.294 -0.125 RESID 436 (F): N 120.743 120.743 123.291 -2.548 RESID 436 (F): HA 5.314 5.314 5.438 -0.124 RESID 436 (F): C 174.788 174.788 175.092 -0.304 RESID 436 (F): CA 56.327 56.327 56.395 -0.068 RESID 436 (F): CB 43.330 43.330 43.079 0.251 RESID 436 (F): H 9.222 9.222 9.422 -0.200 RESID 437 (K): N 123.120 123.120 123.216 -0.096 RESID 437 (K): HA 4.708 4.708 5.356 -0.648 RESID 437 (K): C 174.606 174.606 174.981 -0.375 RESID 437 (K): CA 55.139 55.139 55.179 -0.040 RESID 437 (K): CB 34.269 34.269 34.966 -0.697 RESID 437 (K): H 8.908 8.908 9.305 -0.397 RESID 438 (L): N 128.422 128.422 126.796 1.626 RESID 438 (L): HA 4.480 4.480 5.012 -0.532 RESID 438 (L): C 175.327 175.327 174.768 0.559 RESID 438 (L): CA 55.139 55.139 53.347 1.792 RESID 438 (L): CB 43.976 43.976 43.291 0.685 RESID 438 (L): H 8.755 8.755 8.814 -0.059 RESID 439 (H): N 123.859 123.859 126.900 -3.041 RESID 439 (H): HA 5.180 5.180 4.796 0.384 RESID 439 (H): C 174.297 174.297 173.577 0.720 RESID 439 (H): CA 53.396 53.396 54.235 -0.839 RESID 439 (H): CB 30.786 30.786 32.987 -2.201 RESID 439 (H): H 8.891 8.891 9.425 -0.534 RESID 440 (F): N 123.544 123.544 123.371 0.173 RESID 440 (F): HA 6.231 6.231 5.781 0.450 RESID 440 (F): C 178.229 178.229 176.697 1.532 RESID 440 (F): CA 53.690 53.690 57.080 -3.390 RESID 440 (F): CB 39.477 39.477 40.376 -0.899 RESID 440 (F): H 8.896 8.896 8.913 -0.017 RESID 441 (T): N 114.382 114.382 119.373 -4.991 RESID 441 (T): HA 4.617 4.617 4.714 -0.097 RESID 441 (T): C 173.867 173.867 173.527 0.340 RESID 441 (T): CA 61.327 61.327 60.367 0.960 RESID 441 (T): CB 69.561 69.561 69.922 -0.361 RESID 441 (T): H 7.973 7.973 8.761 -0.788 N HA C CA CB H RESID 348 (Q): -0.435 0.134 0.467 -0.854 0.653 -0.140 RESID 349 (L): 3.088 0.012 -0.202 1.131 0.073 0.744 RESID 350 (P): ----- -0.130 0.804 0.448 0.032 ----- RESID 351 (Q): -1.102 -0.062 0.793 0.728 -1.015 -0.325 RESID 352 (N): 2.887 -0.302 -0.212 1.687 -0.506 0.194 RESID 353 (I): 3.723 -0.106 -0.276 0.589 -0.167 -0.328 RESID 354 (Q): 0.002 0.126 -0.025 0.478 -0.158 -0.201 RESID 355 (F): -1.994 -0.099 -0.113 0.786 2.288 -0.855 RESID 356 (S): -1.685 -0.293 0.589 -0.638 0.730 0.058 RESID 357 (P): ----- -0.406 -1.447 -0.278 -0.320 ----- RESID 358 (S): -2.976 -0.148 -0.544 -0.308 1.126 -0.419 RESID 359 (A): 0.471 -0.144 1.058 0.913 -1.224 -0.152 RESID 360 (K): -2.595 0.030 2.027 -0.622 -0.336 -0.872 RESID 361 (L): -0.082 -0.108 0.633 0.291 -1.556 0.233 RESID 362 (Q): -0.194 -0.321 -1.655 -0.700 0.804 0.763 RESID 363 (E): -2.498 -0.140 0.993 0.591 0.535 0.148 RESID 364 (V): 1.470 -0.131 -0.397 -0.188 -0.152 0.005 RESID 365 (L): 1.374 -0.019 0.598 1.114 0.926 0.044 RESID 366 (D): 0.075 -0.206 -1.083 0.438 -0.429 1.092 RESID 367 (Y): 0.000 0.069 0.760 0.955 0.094 -0.241 RESID 368 (L): -0.762 -0.149 0.250 0.414 -0.254 0.301 RESID 369 (T): -3.251 0.198 3.061 -0.169 0.499 0.322 RESID 370 (N): -0.905 0.034 1.482 1.714 -0.438 -0.220 RESID 371 (S): -4.428 -0.104 1.253 -1.299 0.235 -0.916 RESID 372 (A): 6.845 -0.187 -1.705 0.252 -0.022 1.022 RESID 373 (S): -3.644 0.031 -0.653 -1.301 -0.344 -0.537 RESID 374 (L): 1.303 -0.118 -1.677 1.939 1.741 -0.153 RESID 375 (Q): -3.830 -0.108 -1.648 -2.341 -0.429 0.459 RESID 376 (M): 2.685 -0.301 -0.763 1.997 0.120 0.091 RESID 377 (K): 2.267 0.163 1.584 1.641 3.113 1.270 RESID 378 (S): -1.044 0.292 -0.917 -1.656 0.136 2.161 RESID 379 (P): ----- 0.826 0.335 0.735 1.330 ----- RESID 380 (A): -1.776 0.429 1.633 0.179 0.143 0.079 RESID 381 (I): -4.479 0.171 -0.196 0.876 1.331 0.198 RESID 382 (T): 0.380 0.350 -0.330 -0.022 0.539 0.269 RESID 383 (A): -4.881 -0.023 0.210 0.298 0.043 0.242 RESID 384 (T): 0.706 -0.244 0.041 0.923 -0.366 0.498 RESID 385 (L): -0.517 0.035 0.553 -0.051 0.383 -0.408 RESID 386 (E): -2.511 0.007 0.635 0.704 -1.371 0.256 RESID 387 (G): 0.471 ----- 0.107 0.435 ----- 0.242 RESID 388 (K): -0.458 0.174 -0.182 -0.305 0.544 0.065 RESID 389 (N): 1.462 0.126 0.012 0.886 0.307 0.133 RESID 390 (R): -0.290 0.092 -0.025 -0.175 0.661 0.141 RESID 391 (T): -0.654 -0.044 -0.665 -0.303 -0.316 0.253 RESID 392 (L): 4.600 -0.376 0.898 0.803 -0.160 1.013 RESID 393 (Y): -6.087 0.175 -0.784 -0.317 0.809 -0.147 RESID 402 (E): 9.643 ----- ----- ----- ----- 0.150 RESID 403 (R): -8.817 -0.256 ----- 1.921 0.073 -0.383 RESID 404 (T): -7.616 0.688 ----- ----- ----- 0.091 RESID 405 (R): 7.100 ----- ----- ----- ----- -0.419 RESID 406 (P): ----- 0.047 0.421 1.167 -0.724 ----- RESID 407 (N): -2.347 -0.059 0.181 -0.334 0.322 -0.134 RESID 408 (L): -1.083 -0.289 -0.412 0.435 -0.146 0.243 RESID 409 (S): -1.741 0.149 -0.902 -0.500 0.038 -0.188 RESID 410 (K): 1.040 0.030 0.270 0.422 -0.148 0.132 RESID 411 (T): -0.451 0.283 -0.172 -0.114 0.239 0.942 RESID 412 (L): -2.880 -0.040 0.438 -0.292 -1.607 -0.433 RESID 413 (K): -2.826 0.384 1.898 -0.354 0.381 0.528 RESID 414 (E): 4.296 -0.008 0.484 0.327 0.298 0.663 RESID 415 (L): 2.180 -0.049 -1.269 0.328 0.907 0.432 RESID 416 (G): -1.140 ----- -0.118 -0.132 ----- 0.279 RESID 417 (L): -2.994 -0.016 -0.202 -0.008 -0.982 -0.086 RESID 418 (V): -4.216 0.187 -0.275 -0.090 0.785 -0.135 RESID 419 (D): -0.001 -0.992 0.540 1.434 1.061 -0.309 RESID 420 (G): 4.476 ----- -0.153 0.660 ----- -0.096 RESID 421 (Q): 1.105 -0.154 0.531 0.978 -0.083 0.451 RESID 422 (E): -1.626 0.118 0.948 0.625 0.625 0.011 RESID 423 (L): -1.615 0.430 -0.827 0.027 -0.023 0.168 RESID 424 (A): -0.109 0.375 0.984 0.351 0.110 -0.023 RESID 425 (V): -0.377 0.277 -0.779 0.501 0.380 0.512 RESID 426 (A): 0.537 0.288 0.902 -0.157 0.530 -0.676 RESID 427 (D): -2.760 0.089 0.601 1.927 2.234 0.376 RESID 428 (V): 1.116 -0.063 0.250 -0.351 0.128 -0.588 RESID 429 (T): -1.629 -0.240 -0.204 0.754 1.178 -0.891 RESID 430 (T): -2.956 0.374 0.700 -1.751 0.288 -0.392 RESID 431 (P): ----- 0.054 ----- 1.155 -0.016 ----- RESID 432 (Q): -2.156 0.114 1.023 0.026 -0.696 0.192 RESID 433 (T): 0.278 -0.126 -0.522 0.795 1.219 0.064 RESID 434 (V): 0.166 -0.267 -0.606 1.099 0.143 0.362 RESID 435 (L): 0.248 0.133 0.559 0.178 2.502 -0.125 RESID 436 (F): -2.548 -0.124 -0.304 -0.068 0.251 -0.200 RESID 437 (K): -0.096 -0.648 -0.375 -0.040 -0.697 -0.397 RESID 438 (L): 1.626 -0.532 0.559 1.792 0.685 -0.059 RESID 439 (H): -3.041 0.384 0.720 -0.839 -2.201 -0.534 RESID 440 (F): 0.173 0.450 1.532 -3.390 -0.899 -0.017 RESID 441 (T): -4.991 -0.097 0.340 0.960 -0.361 -0.788 DATA CS_STAT_INFO N RMS: 3.055 ppm Count: 81 Average Difference: 0.559 +/- 3.023 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 88 Average Difference: -0.025 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 82 Average Difference: -0.144 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 84 Average Difference: -0.276 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 0.909 ppm Count: 81 Average Difference: -0.176 +/- 0.897 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 81 Average Difference: -0.063 +/- 0.516 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.734 -0.164 RESID 347 (S): C 174.335 174.335 174.394 -0.059 RESID 347 (S): CA 58.350 58.350 58.096 0.254 RESID 347 (S): CB 63.999 63.999 65.363 -1.364 RESID 348 (Q): N 122.478 122.478 121.626 0.852 RESID 348 (Q): HA 4.430 4.430 4.451 -0.021 RESID 348 (Q): C 175.651 175.651 175.852 -0.201 RESID 348 (Q): CA 55.743 55.743 55.957 -0.214 RESID 348 (Q): CB 29.750 29.750 29.635 0.115 RESID 348 (Q): H 8.532 8.532 8.636 -0.104 RESID 349 (L): N 125.369 125.369 122.513 2.856 RESID 349 (L): HA 4.634 4.634 4.644 -0.010 RESID 349 (L): C 175.324 175.324 175.186 0.138 RESID 349 (L): CA 53.197 53.197 52.508 0.688 RESID 349 (L): CB 41.867 41.867 41.503 0.364 RESID 349 (L): H 8.403 8.403 7.593 0.810 RESID 350 (P): HA 4.360 4.360 4.577 -0.217 RESID 350 (P): C 176.639 176.639 175.771 0.868 RESID 350 (P): CA 62.748 62.748 62.327 0.421 RESID 350 (P): CB 32.319 32.319 32.201 0.118 RESID 351 (Q): N 121.707 121.707 122.650 -0.943 RESID 351 (Q): HA 4.428 4.428 4.457 -0.029 RESID 351 (Q): C 175.898 175.898 175.256 0.642 RESID 351 (Q): CA 55.678 55.678 54.858 0.820 RESID 351 (Q): CB 30.054 30.054 30.871 -0.817 RESID 351 (Q): H 8.255 8.255 8.527 -0.272 RESID 352 (N): N 123.275 123.275 120.509 2.766 RESID 352 (N): HA 5.470 5.470 5.505 -0.035 RESID 352 (N): C 175.324 175.324 175.151 0.173 RESID 352 (N): CA 54.009 54.009 52.231 1.778 RESID 352 (N): CB 40.414 40.414 40.267 0.147 RESID 352 (N): H 8.860 8.860 8.629 0.231 RESID 353 (I): N 119.104 119.104 114.820 4.284 RESID 353 (I): HA 4.625 4.625 4.778 -0.153 RESID 353 (I): C 173.669 173.669 173.886 -0.217 RESID 353 (I): CA 60.201 60.201 59.387 0.814 RESID 353 (I): CB 41.404 41.404 41.740 -0.336 RESID 353 (I): H 8.808 8.808 9.193 -0.385 RESID 354 (Q): N 122.671 122.671 121.155 1.516 RESID 354 (Q): HA 5.586 5.586 5.437 0.149 RESID 354 (Q): C 174.274 174.274 174.084 0.190 RESID 354 (Q): CA 54.491 54.491 54.020 0.471 RESID 354 (Q): CB 31.120 31.120 31.982 -0.862 RESID 354 (Q): H 8.021 8.021 8.022 -0.001 RESID 355 (F): N 120.679 120.679 122.222 -1.543 RESID 355 (F): HA 4.635 4.635 4.732 -0.097 RESID 355 (F): C 174.715 174.715 174.433 0.282 RESID 355 (F): CA 57.226 57.226 56.707 0.519 RESID 355 (F): CB 45.969 45.969 43.901 2.068 RESID 355 (F): H 8.403 8.403 9.311 -0.908 RESID 356 (S): N 116.116 116.116 117.768 -1.652 RESID 356 (S): HA 5.020 5.020 5.130 -0.110 RESID 356 (S): C 174.917 174.917 174.285 0.632 RESID 356 (S): CA 56.110 56.110 56.079 0.031 RESID 356 (S): CB 63.879 63.879 62.792 1.087 RESID 356 (S): H 8.757 8.757 8.644 0.113 RESID 357 (P): HA 3.776 3.776 4.382 -0.606 RESID 357 (P): C 176.155 176.155 177.684 -1.529 RESID 357 (P): CA 64.886 64.886 65.524 -0.638 RESID 357 (P): CB 31.222 31.222 31.730 -0.508 RESID 358 (S): N 107.859 107.859 110.837 -2.978 RESID 358 (S): HA 4.388 4.388 4.593 -0.205 RESID 358 (S): C 173.972 173.972 174.185 -0.213 RESID 358 (S): CA 57.728 57.728 58.306 -0.578 RESID 358 (S): CB 63.879 63.879 62.681 1.198 RESID 358 (S): H 7.636 7.636 8.109 -0.473 RESID 359 (A): N 126.012 126.012 125.045 0.967 RESID 359 (A): HA 4.320 4.320 4.775 -0.455 RESID 359 (A): C 177.288 177.288 176.497 0.791 RESID 359 (A): CA 52.849 52.849 51.775 1.074 RESID 359 (A): CB 19.372 19.372 20.282 -0.910 RESID 359 (A): H 7.937 7.937 8.309 -0.372 RESID 360 (K): N 119.699 119.699 121.998 -2.299 RESID 360 (K): HA 4.751 4.751 4.772 -0.021 RESID 360 (K): C 179.638 179.638 177.603 2.035 RESID 360 (K): CA 54.815 54.815 54.426 0.389 RESID 360 (K): CB 33.127 33.127 33.144 -0.017 RESID 360 (K): H 8.523 8.523 9.314 -0.791 RESID 361 (L): N 123.297 123.297 123.664 -0.367 RESID 361 (L): HA 3.828 3.828 3.949 -0.121 RESID 361 (L): C 178.714 178.714 178.097 0.617 RESID 361 (L): CA 58.321 58.321 58.092 0.229 RESID 361 (L): CB 40.240 40.240 41.764 -1.524 RESID 361 (L): H 8.383 8.383 8.329 0.054 RESID 362 (Q): N 117.900 117.900 119.037 -1.137 RESID 362 (Q): HA 3.621 3.621 3.930 -0.309 RESID 362 (Q): C 176.370 176.370 178.143 -1.773 RESID 362 (Q): CA 58.547 58.547 59.057 -0.510 RESID 362 (Q): CB 29.442 29.442 27.755 1.687 RESID 362 (Q): H 8.766 8.766 7.652 1.114 RESID 363 (E): N 116.341 116.341 119.132 -2.791 RESID 363 (E): HA 4.201 4.201 4.105 0.096 RESID 363 (E): C 180.135 180.135 179.259 0.876 RESID 363 (E): CA 59.669 59.669 59.568 0.101 RESID 363 (E): CB 29.870 29.870 28.944 0.926 RESID 363 (E): H 7.783 7.783 8.621 -0.838 RESID 364 (V): N 120.647 120.647 119.562 1.085 RESID 364 (V): HA 3.421 3.421 3.564 -0.143 RESID 364 (V): C 177.380 177.380 178.134 -0.754 RESID 364 (V): CA 65.433 65.433 65.671 -0.238 RESID 364 (V): CB 30.964 30.964 31.274 -0.310 RESID 364 (V): H 7.224 7.224 7.061 0.163 RESID 365 (L): N 120.743 120.743 119.479 1.264 RESID 365 (L): HA 3.916 3.916 3.919 -0.003 RESID 365 (L): C 178.974 178.974 178.636 0.338 RESID 365 (L): CA 58.612 58.612 58.091 0.521 RESID 365 (L): CB 41.425 41.425 41.059 0.366 RESID 365 (L): H 7.517 7.517 7.438 0.079 RESID 366 (D): N 119.329 119.329 119.257 0.072 RESID 366 (D): HA 4.306 4.306 4.272 0.034 RESID 366 (D): C 177.992 177.992 177.194 0.798 RESID 366 (D): CA 57.405 57.405 57.254 0.151 RESID 366 (D): CB 40.265 40.265 41.335 -1.070 RESID 366 (D): H 8.805 8.805 8.249 0.556 RESID 367 (Y): N 121.643 121.643 118.587 3.056 RESID 367 (Y): HA 4.305 4.305 4.278 0.027 RESID 367 (Y): C 177.701 177.701 177.113 0.588 RESID 367 (Y): CA 61.777 61.777 60.300 1.477 RESID 367 (Y): CB 38.801 38.801 38.988 -0.187 RESID 367 (Y): H 7.718 7.718 8.061 -0.343 RESID 368 (L): N 118.414 118.414 118.504 -0.090 RESID 368 (L): HA 3.910 3.910 3.826 0.084 RESID 368 (L): C 178.019 178.019 177.989 0.030 RESID 368 (L): CA 57.773 57.773 57.455 0.318 RESID 368 (L): CB 42.032 42.032 42.165 -0.133 RESID 368 (L): H 8.060 8.060 7.337 0.723 RESID 369 (T): N 106.606 106.606 109.441 -2.835 RESID 369 (T): HA 4.507 4.507 4.316 0.191 RESID 369 (T): C 176.576 176.576 173.582 2.994 RESID 369 (T): CA 63.245 63.245 63.192 0.053 RESID 369 (T): CB 70.517 70.517 70.059 0.458 RESID 369 (T): H 8.017 8.017 7.659 0.358 RESID 370 (N): N 118.847 118.847 119.427 -0.580 RESID 370 (N): HA 4.846 4.846 4.820 0.026 RESID 370 (N): C 176.455 176.455 175.186 1.269 RESID 370 (N): CA 53.944 53.944 52.191 1.753 RESID 370 (N): CB 39.718 39.718 40.570 -0.852 RESID 370 (N): H 8.149 8.149 8.327 -0.178 RESID 371 (S): N 116.888 116.888 119.262 -2.374 RESID 371 (S): HA 4.375 4.375 4.379 -0.004 RESID 371 (S): C 176.257 176.257 174.890 1.367 RESID 371 (S): CA 59.603 59.603 61.291 -1.688 RESID 371 (S): CB 63.792 63.792 63.703 0.090 RESID 371 (S): H 7.889 7.889 8.742 -0.853 RESID 372 (A): N 128.743 128.743 122.008 6.735 RESID 372 (A): HA 4.228 4.228 4.328 -0.100 RESID 372 (A): C 178.538 178.538 180.129 -1.591 RESID 372 (A): CA 54.491 54.491 53.962 0.529 RESID 372 (A): CB 18.772 18.772 19.041 -0.269 RESID 372 (A): H 8.836 8.836 7.911 0.925 RESID 373 (S): N 110.751 110.751 115.435 -4.684 RESID 373 (S): HA 4.426 4.426 4.380 0.046 RESID 373 (S): C 174.548 174.548 175.629 -1.081 RESID 373 (S): CA 59.415 59.415 60.957 -1.542 RESID 373 (S): CB 63.394 63.394 63.484 -0.090 RESID 373 (S): H 8.069 8.069 8.684 -0.615 RESID 374 (L): N 122.012 122.012 121.369 0.643 RESID 374 (L): HA 4.465 4.465 4.557 -0.092 RESID 374 (L): C 175.716 175.716 177.085 -1.369 RESID 374 (L): CA 56.132 56.132 53.898 2.234 RESID 374 (L): CB 44.295 44.295 42.222 2.073 RESID 374 (L): H 7.547 7.547 7.725 -0.178 RESID 375 (Q): N 116.052 116.052 119.060 -3.008 RESID 375 (Q): HA 4.003 4.003 4.108 -0.105 RESID 375 (Q): C 175.498 175.498 177.256 -1.758 RESID 375 (Q): CA 56.434 56.434 58.793 -2.359 RESID 375 (Q): CB 27.948 27.948 28.636 -0.688 RESID 375 (Q): H 8.060 8.060 7.602 0.458 RESID 376 (M): N 117.691 117.691 114.618 3.073 RESID 376 (M): HA 4.283 4.283 4.616 -0.333 RESID 376 (M): C 175.843 175.843 177.464 -1.621 RESID 376 (M): CA 57.728 57.728 56.131 1.597 RESID 376 (M): CB 33.451 33.451 32.869 0.582 RESID 376 (M): H 8.211 8.211 8.237 -0.026 RESID 377 (K): N 122.028 122.028 120.810 1.218 RESID 377 (K): HA 4.414 4.414 4.269 0.145 RESID 377 (K): C 177.837 177.837 176.133 1.704 RESID 377 (K): CA 58.052 58.052 56.459 1.593 RESID 377 (K): CB 34.994 34.994 32.317 2.677 RESID 377 (K): H 9.461 9.461 8.214 1.247 RESID 378 (S): N 115.056 115.056 115.953 -0.897 RESID 378 (S): HA 4.650 4.650 4.601 0.049 RESID 378 (S): C 172.026 172.026 173.487 -1.461 RESID 378 (S): CA 55.038 55.038 56.488 -1.450 RESID 378 (S): CB 62.908 62.908 62.910 -0.002 RESID 378 (S): H 10.101 10.101 7.967 2.134 RESID 379 (P): HA 5.043 5.043 4.325 0.718 RESID 379 (P): C 175.422 175.422 175.324 0.098 RESID 379 (P): CA 63.792 63.792 63.308 0.484 RESID 379 (P): CB 33.703 33.703 32.247 1.456 RESID 380 (A): N 121.498 121.498 123.919 -2.421 RESID 380 (A): HA 5.137 5.137 4.041 1.096 RESID 380 (A): C 177.313 177.313 175.512 1.801 RESID 380 (A): CA 50.661 50.661 49.888 0.773 RESID 380 (A): CB 22.118 22.118 21.135 0.983 RESID 380 (A): H 8.894 8.894 8.680 0.214 RESID 381 (I): N 120.470 120.470 120.180 0.290 RESID 381 (I): HA 4.967 4.967 5.597 -0.630 RESID 381 (I): C 175.314 175.314 175.170 0.144 RESID 381 (I): CA 61.056 61.056 59.248 1.808 RESID 381 (I): CB 41.364 41.364 40.114 1.250 RESID 381 (I): H 9.038 9.038 8.583 0.455 RESID 382 (T): N 123.297 123.297 122.601 0.696 RESID 382 (T): HA 5.252 5.252 4.973 0.279 RESID 382 (T): C 172.289 172.289 172.762 -0.473 RESID 382 (T): CA 60.977 60.977 61.152 -0.175 RESID 382 (T): CB 71.919 71.919 71.636 0.283 RESID 382 (T): H 9.363 9.363 8.623 0.740 RESID 383 (A): N 123.340 123.340 127.728 -4.388 RESID 383 (A): HA 4.935 4.935 4.971 -0.036 RESID 383 (A): C 175.743 175.743 175.423 0.320 RESID 383 (A): CA 51.147 51.147 50.182 0.965 RESID 383 (A): CB 22.758 22.758 22.703 0.055 RESID 383 (A): H 8.896 8.896 9.281 -0.385 RESID 384 (T): N 118.815 118.815 118.477 0.338 RESID 384 (T): HA 4.892 4.892 4.972 -0.080 RESID 384 (T): C 174.098 174.098 173.740 0.358 RESID 384 (T): CA 62.310 62.310 62.347 -0.037 RESID 384 (T): CB 69.263 69.263 69.497 -0.234 RESID 384 (T): H 8.968 8.968 8.718 0.250 RESID 385 (L): N 128.711 128.711 128.312 0.399 RESID 385 (L): HA 4.791 4.791 4.794 -0.003 RESID 385 (L): C 176.479 176.479 176.172 0.307 RESID 385 (L): CA 53.944 53.944 53.555 0.389 RESID 385 (L): CB 44.966 44.966 44.480 0.486 RESID 385 (L): H 8.667 8.667 9.081 -0.414 RESID 386 (E): N 124.470 124.470 126.477 -2.007 RESID 386 (E): HA 3.936 3.936 3.923 0.013 RESID 386 (E): C 176.878 176.878 176.182 0.696 RESID 386 (E): CA 57.226 57.226 56.721 0.505 RESID 386 (E): CB 27.735 27.735 28.267 -0.532 RESID 386 (E): H 9.547 9.547 9.401 0.146 RESID 387 (G): N 104.068 104.068 103.856 0.212 RESID 387 (G): C 173.993 173.993 173.750 0.243 RESID 387 (G): CA 45.596 45.596 44.946 0.650 RESID 387 (G): H 8.578 8.578 8.251 0.327 RESID 388 (K): N 120.422 120.422 122.040 -1.618 RESID 388 (K): HA 4.701 4.701 4.537 0.164 RESID 388 (K): C 175.054 175.054 174.928 0.126 RESID 388 (K): CA 54.491 54.491 54.836 -0.345 RESID 388 (K): CB 34.968 34.968 34.455 0.513 RESID 388 (K): H 7.826 7.826 7.711 0.115 RESID 389 (N): N 122.606 122.606 124.221 -1.615 RESID 389 (N): HA 4.895 4.895 5.099 -0.204 RESID 389 (N): C 174.905 174.905 174.493 0.412 RESID 389 (N): CA 53.944 53.944 53.451 0.493 RESID 389 (N): CB 39.229 39.229 39.554 -0.325 RESID 389 (N): H 8.827 8.827 8.846 -0.019 RESID 390 (R): N 125.867 125.867 127.037 -1.170 RESID 390 (R): HA 4.756 4.756 4.660 0.096 RESID 390 (R): C 175.224 175.224 174.826 0.398 RESID 390 (R): CA 54.491 54.491 54.876 -0.385 RESID 390 (R): CB 32.973 32.973 32.791 0.182 RESID 390 (R): H 9.220 9.220 9.247 -0.027 RESID 391 (T): N 122.574 122.574 124.035 -1.461 RESID 391 (T): HA 4.289 4.289 4.401 -0.112 RESID 391 (T): C 174.010 174.010 174.302 -0.292 RESID 391 (T): CA 63.509 63.509 63.294 0.215 RESID 391 (T): CB 68.716 68.716 69.415 -0.699 RESID 391 (T): H 8.940 8.940 8.272 0.668 RESID 392 (L): N 128.647 128.647 127.528 1.119 RESID 392 (L): HA 4.339 4.339 4.307 0.032 RESID 392 (L): C 176.670 176.670 177.481 -0.811 RESID 392 (L): CA 56.132 56.132 56.113 0.019 RESID 392 (L): CB 42.678 42.678 42.142 0.536 RESID 392 (L): H 9.096 9.096 8.535 0.561 RESID 393 (Y): N 113.514 113.514 119.918 -6.404 RESID 393 (Y): HA 4.618 4.618 4.142 0.476 RESID 393 (Y): C 173.455 173.455 175.151 -1.696 RESID 393 (Y): CA 59.415 59.415 61.076 -1.661 RESID 393 (Y): CB 41.384 41.384 39.588 1.796 RESID 393 (Y): H 7.562 7.562 7.852 -0.290 RESID 402 (E): N 128.181 128.181 125.444 2.737 RESID 402 (E): H 8.645 8.645 8.692 -0.047 RESID 403 (R): N 117.080 117.080 125.389 -8.309 RESID 403 (R): HA 4.302 4.302 4.678 -0.376 RESID 403 (R): CA 58.321 58.321 55.095 3.226 RESID 403 (R): CB 31.165 31.165 31.638 -0.473 RESID 403 (R): H 8.278 8.278 8.742 -0.464 RESID 404 (T): N 108.390 108.390 114.023 -5.633 RESID 404 (T): HA 4.932 4.932 4.234 0.698 RESID 404 (T): H 8.301 8.301 8.316 -0.015 RESID 405 (R): N 126.639 126.639 118.322 8.317 RESID 405 (R): H 8.549 8.549 7.923 0.626 RESID 406 (P): HA 4.431 4.431 4.305 0.126 RESID 406 (P): C 178.434 178.434 177.841 0.593 RESID 406 (P): CA 65.980 65.980 65.282 0.698 RESID 406 (P): CB 31.348 31.348 31.969 -0.621 RESID 407 (N): N 114.574 114.574 116.700 -2.126 RESID 407 (N): HA 4.390 4.390 4.465 -0.075 RESID 407 (N): C 177.863 177.863 177.927 -0.064 RESID 407 (N): CA 55.308 55.308 55.418 -0.110 RESID 407 (N): CB 37.530 37.530 37.741 -0.211 RESID 407 (N): H 8.481 8.481 8.493 -0.012 RESID 408 (L): N 115.667 115.667 119.118 -3.451 RESID 408 (L): HA 3.861 3.861 4.071 -0.210 RESID 408 (L): C 177.708 177.708 178.232 -0.524 RESID 408 (L): CA 57.667 57.667 57.410 0.257 RESID 408 (L): CB 41.706 41.706 41.571 0.135 RESID 408 (L): H 8.022 8.022 7.419 0.603 RESID 409 (S): N 109.209 109.209 111.341 -2.132 RESID 409 (S): HA 4.588 4.588 4.443 0.145 RESID 409 (S): C 173.870 173.870 174.168 -0.298 RESID 409 (S): CA 58.321 58.321 58.565 -0.244 RESID 409 (S): CB 63.855 63.855 63.445 0.410 RESID 409 (S): H 7.232 7.232 7.669 -0.437 RESID 410 (K): N 122.735 122.735 121.367 1.368 RESID 410 (K): HA 4.609 4.609 4.675 -0.066 RESID 410 (K): C 175.946 175.946 176.420 -0.474 RESID 410 (K): CA 55.463 55.463 54.187 1.276 RESID 410 (K): CB 34.422 34.422 33.875 0.547 RESID 410 (K): H 7.543 7.543 7.240 0.303 RESID 411 (T): N 110.944 110.944 111.503 -0.559 RESID 411 (T): HA 5.003 5.003 4.885 0.118 RESID 411 (T): C 176.038 176.038 176.513 -0.475 RESID 411 (T): CA 60.221 60.221 60.633 -0.412 RESID 411 (T): CB 70.956 70.956 70.828 0.129 RESID 411 (T): H 8.980 8.980 9.154 -0.174 RESID 412 (L): N 118.076 118.076 121.230 -3.154 RESID 412 (L): HA 3.961 3.961 4.016 -0.055 RESID 412 (L): C 179.227 179.227 178.734 0.493 RESID 412 (L): CA 58.321 58.321 58.512 -0.191 RESID 412 (L): CB 39.914 39.914 41.451 -1.537 RESID 412 (L): H 8.434 8.434 8.904 -0.470 RESID 413 (K): N 116.373 116.373 120.005 -3.632 RESID 413 (K): HA 4.285 4.285 3.868 0.417 RESID 413 (K): C 181.338 181.338 179.402 1.936 RESID 413 (K): CA 58.868 58.868 59.475 -0.607 RESID 413 (K): CB 32.606 32.606 32.209 0.397 RESID 413 (K): H 8.171 8.171 7.703 0.468 RESID 414 (E): N 123.731 123.731 119.686 4.045 RESID 414 (E): HA 4.072 4.072 4.089 -0.017 RESID 414 (E): C 179.202 179.202 178.318 0.884 RESID 414 (E): CA 58.868 58.868 58.678 0.190 RESID 414 (E): CB 29.566 29.566 29.470 0.096 RESID 414 (E): H 8.326 8.326 7.650 0.676 RESID 415 (L): N 119.008 119.008 116.894 2.114 RESID 415 (L): HA 4.218 4.218 4.323 -0.105 RESID 415 (L): C 176.505 176.505 177.372 -0.867 RESID 415 (L): CA 55.822 55.822 55.256 0.566 RESID 415 (L): CB 43.012 43.012 42.433 0.579 RESID 415 (L): H 7.993 7.993 7.536 0.457 RESID 416 (G): N 105.578 105.578 106.129 -0.551 RESID 416 (G): C 174.505 174.505 174.598 -0.093 RESID 416 (G): CA 45.191 45.191 45.130 0.061 RESID 416 (G): H 7.880 7.880 7.630 0.250 RESID 417 (L): N 119.201 119.201 121.944 -2.743 RESID 417 (L): HA 4.599 4.599 4.588 0.011 RESID 417 (L): C 176.208 176.208 175.818 0.390 RESID 417 (L): CA 54.815 54.815 55.541 -0.726 RESID 417 (L): CB 41.867 41.867 43.202 -1.335 RESID 417 (L): H 7.466 7.466 7.482 -0.016 RESID 418 (V): N 112.871 112.871 122.487 -9.616 RESID 418 (V): HA 4.782 4.782 4.394 0.388 RESID 418 (V): C 174.804 174.804 174.697 0.107 RESID 418 (V): CA 59.070 59.070 59.337 -0.267 RESID 418 (V): CB 35.557 35.557 35.231 0.326 RESID 418 (V): H 8.003 8.003 8.080 -0.077 RESID 419 (D): N 119.972 119.972 126.128 -6.156 RESID 419 (D): HA 3.593 3.593 4.657 -1.064 RESID 419 (D): C 177.545 177.545 177.154 0.391 RESID 419 (D): CA 56.419 56.419 55.888 0.531 RESID 419 (D): CB 42.035 42.035 40.920 1.115 RESID 419 (D): H 8.250 8.250 8.808 -0.558 RESID 420 (G): N 116.020 116.020 114.720 1.300 RESID 420 (G): C 173.763 173.763 173.466 0.297 RESID 420 (G): CA 45.354 45.354 44.674 0.680 RESID 420 (G): H 8.704 8.704 8.764 -0.060 RESID 421 (Q): N 121.514 121.514 121.856 -0.342 RESID 421 (Q): HA 4.048 4.048 4.363 -0.315 RESID 421 (Q): C 175.023 175.023 174.750 0.273 RESID 421 (Q): CA 56.709 56.709 55.115 1.594 RESID 421 (Q): CB 29.511 29.511 29.950 -0.439 RESID 421 (Q): H 7.867 7.867 7.508 0.359 RESID 422 (E): N 123.859 123.859 124.536 -0.677 RESID 422 (E): HA 5.186 5.186 5.186 -0.000 RESID 422 (E): C 176.877 176.877 175.568 1.309 RESID 422 (E): CA 55.786 55.786 54.400 1.386 RESID 422 (E): CB 31.509 31.509 30.882 0.627 RESID 422 (E): H 8.568 8.568 8.492 0.076 RESID 423 (L): N 125.867 125.867 123.757 2.110 RESID 423 (L): HA 5.080 5.080 4.707 0.373 RESID 423 (L): C 174.470 174.470 176.200 -1.730 RESID 423 (L): CA 53.686 53.686 54.049 -0.363 RESID 423 (L): CB 44.966 44.966 43.320 1.646 RESID 423 (L): H 9.313 9.313 9.098 0.215 RESID 424 (A): N 126.044 126.044 125.870 0.174 RESID 424 (A): HA 5.206 5.206 5.132 0.074 RESID 424 (A): C 176.786 176.786 175.937 0.849 RESID 424 (A): CA 51.049 51.049 50.492 0.557 RESID 424 (A): CB 20.453 20.453 20.979 -0.526 RESID 424 (A): H 8.918 8.918 9.208 -0.290 RESID 425 (V): N 124.759 124.759 124.596 0.163 RESID 425 (V): HA 5.344 5.344 4.926 0.418 RESID 425 (V): C 173.757 173.757 174.501 -0.744 RESID 425 (V): CA 60.886 60.886 60.585 0.301 RESID 425 (V): CB 34.908 34.908 33.687 1.221 RESID 425 (V): H 9.357 9.357 8.501 0.856 RESID 426 (A): N 129.353 129.353 130.014 -0.661 RESID 426 (A): HA 5.045 5.045 4.860 0.185 RESID 426 (A): C 175.938 175.938 175.147 0.791 RESID 426 (A): CA 50.133 50.133 50.125 0.008 RESID 426 (A): CB 22.758 22.758 22.598 0.160 RESID 426 (A): H 8.502 8.502 9.025 -0.523 RESID 427 (D): N 120.165 120.165 122.185 -2.020 RESID 427 (D): HA 5.100 5.100 4.925 0.175 RESID 427 (D): C 176.669 176.669 176.728 -0.059 RESID 427 (D): CA 54.491 54.491 52.583 1.908 RESID 427 (D): CB 46.891 46.891 44.584 2.307 RESID 427 (D): H 8.906 8.906 8.158 0.748 RESID 428 (V): N 119.201 119.201 117.750 1.451 RESID 428 (V): HA 4.153 4.153 4.285 -0.132 RESID 428 (V): C 177.085 177.085 176.621 0.464 RESID 428 (V): CA 63.992 63.992 64.395 -0.403 RESID 428 (V): CB 31.772 31.772 31.856 -0.084 RESID 428 (V): H 8.114 8.114 8.622 -0.508 RESID 429 (T): N 110.173 110.173 115.918 -5.745 RESID 429 (T): HA 4.235 4.235 4.442 -0.207 RESID 429 (T): C 174.905 174.905 174.675 0.230 RESID 429 (T): CA 63.533 63.533 62.926 0.607 RESID 429 (T): CB 70.613 70.613 69.640 0.973 RESID 429 (T): H 7.899 7.899 8.380 -0.481 RESID 430 (T): N 116.438 116.438 116.484 -0.046 RESID 430 (T): HA 5.132 5.132 4.911 0.221 RESID 430 (T): C 173.160 173.160 172.425 0.735 RESID 430 (T): CA 57.863 57.863 59.051 -1.188 RESID 430 (T): CB 71.050 71.050 70.383 0.667 RESID 430 (T): H 7.810 7.810 8.519 -0.709 RESID 431 (P): HA 4.582 4.582 4.511 0.071 RESID 431 (P): CA 64.086 64.086 62.724 1.362 RESID 431 (P): CB 31.995 31.995 31.849 0.146 RESID 432 (Q): N 117.241 117.241 119.353 -2.112 RESID 432 (Q): HA 4.618 4.618 4.424 0.194 RESID 432 (Q): C 175.653 175.653 175.325 0.328 RESID 432 (Q): CA 54.491 54.491 55.086 -0.595 RESID 432 (Q): CB 30.799 30.799 29.453 1.346 RESID 432 (Q): H 7.786 7.786 7.812 -0.026 RESID 433 (T): N 119.651 119.651 120.942 -1.291 RESID 433 (T): HA 4.440 4.440 5.052 -0.612 RESID 433 (T): C 173.939 173.939 173.879 0.060 RESID 433 (T): CA 63.792 63.792 61.925 1.867 RESID 433 (T): CB 70.357 70.357 69.599 0.758 RESID 433 (T): H 8.460 8.460 8.477 -0.017 RESID 434 (V): N 128.068 128.068 126.344 1.724 RESID 434 (V): HA 4.153 4.153 4.368 -0.215 RESID 434 (V): C 174.083 174.083 174.580 -0.497 RESID 434 (V): CA 61.827 61.827 60.525 1.302 RESID 434 (V): CB 33.937 33.937 34.754 -0.817 RESID 434 (V): H 9.275 9.275 7.983 1.292 RESID 435 (L): N 125.755 125.755 124.739 1.016 RESID 435 (L): HA 5.304 5.304 5.363 -0.059 RESID 435 (L): C 176.455 176.455 176.006 0.449 RESID 435 (L): CA 53.396 53.396 53.596 -0.200 RESID 435 (L): CB 44.023 44.023 43.512 0.511 RESID 435 (L): H 8.169 8.169 8.494 -0.325 RESID 436 (F): N 120.743 120.743 123.080 -2.337 RESID 436 (F): HA 5.314 5.314 5.565 -0.251 RESID 436 (F): C 174.788 174.788 175.240 -0.452 RESID 436 (F): CA 56.327 56.327 56.251 0.076 RESID 436 (F): CB 43.330 43.330 42.984 0.346 RESID 436 (F): H 9.222 9.222 9.308 -0.086 RESID 437 (K): N 123.120 123.120 123.355 -0.235 RESID 437 (K): HA 4.708 4.708 5.122 -0.414 RESID 437 (K): C 174.606 174.606 174.969 -0.363 RESID 437 (K): CA 55.139 55.139 55.441 -0.301 RESID 437 (K): CB 34.269 34.269 34.678 -0.409 RESID 437 (K): H 8.908 8.908 9.283 -0.374 RESID 438 (L): N 128.422 128.422 126.651 1.771 RESID 438 (L): HA 4.480 4.480 4.997 -0.517 RESID 438 (L): C 175.327 175.327 174.799 0.528 RESID 438 (L): CA 55.139 55.139 53.367 1.772 RESID 438 (L): CB 43.976 43.976 43.520 0.456 RESID 438 (L): H 8.755 8.755 8.393 0.362 RESID 439 (H): N 123.859 123.859 126.003 -2.144 RESID 439 (H): HA 5.180 5.180 5.089 0.091 RESID 439 (H): C 174.297 174.297 174.043 0.254 RESID 439 (H): CA 53.396 53.396 54.174 -0.778 RESID 439 (H): CB 30.786 30.786 32.805 -2.019 RESID 439 (H): H 8.891 8.891 9.240 -0.349 RESID 440 (F): N 123.544 123.544 124.230 -0.686 RESID 440 (F): HA 6.231 6.231 5.705 0.526 RESID 440 (F): C 178.229 178.229 176.993 1.236 RESID 440 (F): CA 53.690 53.690 56.851 -3.161 RESID 440 (F): CB 39.477 39.477 40.277 -0.800 RESID 440 (F): H 8.896 8.896 8.555 0.341 RESID 441 (T): N 114.382 114.382 117.695 -3.313 RESID 441 (T): HA 4.617 4.617 4.603 0.014 RESID 441 (T): C 173.867 173.867 174.329 -0.462 RESID 441 (T): CA 61.327 61.327 61.222 0.105 RESID 441 (T): CB 69.561 69.561 70.111 -0.550 RESID 441 (T): H 7.973 7.973 8.789 -0.816 N HA C CA CB H RESID 348 (Q): 0.852 -0.021 -0.201 -0.214 0.115 -0.104 RESID 349 (L): 2.856 -0.010 0.138 0.688 0.364 0.810 RESID 350 (P): ----- -0.217 0.868 0.421 0.118 ----- RESID 351 (Q): -0.943 -0.029 0.642 0.820 -0.817 -0.272 RESID 352 (N): 2.766 -0.035 0.173 1.778 0.147 0.231 RESID 353 (I): 4.284 -0.153 -0.217 0.814 -0.336 -0.385 RESID 354 (Q): 1.516 0.149 0.190 0.471 -0.862 -0.001 RESID 355 (F): -1.543 -0.097 0.282 0.519 2.068 -0.908 RESID 356 (S): -1.652 -0.110 0.632 0.031 1.087 0.113 RESID 357 (P): ----- -0.606 -1.529 -0.638 -0.508 ----- RESID 358 (S): -2.978 -0.205 -0.213 -0.578 1.198 -0.473 RESID 359 (A): 0.967 -0.455 0.791 1.074 -0.910 -0.372 RESID 360 (K): -2.299 -0.021 2.035 0.389 -0.017 -0.791 RESID 361 (L): -0.367 -0.121 0.617 0.229 -1.524 0.054 RESID 362 (Q): -1.137 -0.309 -1.773 -0.510 1.687 1.114 RESID 363 (E): -2.791 0.096 0.876 0.101 0.926 -0.838 RESID 364 (V): 1.085 -0.143 -0.754 -0.238 -0.310 0.163 RESID 365 (L): 1.264 -0.003 0.338 0.521 0.366 0.079 RESID 366 (D): 0.072 0.034 0.798 0.151 -1.070 0.556 RESID 367 (Y): 3.056 0.027 0.588 1.477 -0.187 -0.343 RESID 368 (L): -0.090 0.084 0.030 0.318 -0.133 0.723 RESID 369 (T): -2.835 0.191 2.994 0.053 0.458 0.358 RESID 370 (N): -0.580 0.026 1.269 1.753 -0.852 -0.178 RESID 371 (S): -2.374 -0.004 1.367 -1.688 0.090 -0.853 RESID 372 (A): 6.735 -0.100 -1.591 0.529 -0.269 0.925 RESID 373 (S): -4.684 0.046 -1.081 -1.542 -0.090 -0.615 RESID 374 (L): 0.643 -0.092 -1.369 2.234 2.073 -0.178 RESID 375 (Q): -3.008 -0.105 -1.758 -2.359 -0.688 0.458 RESID 376 (M): 3.073 -0.333 -1.621 1.597 0.582 -0.026 RESID 377 (K): 1.218 0.145 1.704 1.593 2.677 1.247 RESID 378 (S): -0.897 0.049 -1.461 -1.450 -0.002 2.134 RESID 379 (P): ----- 0.718 0.098 0.484 1.456 ----- RESID 380 (A): -2.421 1.096 1.801 0.773 0.983 0.214 RESID 381 (I): 0.290 -0.630 0.144 1.808 1.250 0.455 RESID 382 (T): 0.696 0.279 -0.473 -0.175 0.283 0.740 RESID 383 (A): -4.388 -0.036 0.320 0.965 0.055 -0.385 RESID 384 (T): 0.338 -0.080 0.358 -0.037 -0.234 0.250 RESID 385 (L): 0.399 -0.003 0.307 0.389 0.486 -0.414 RESID 386 (E): -2.007 0.013 0.696 0.505 -0.532 0.146 RESID 387 (G): 0.212 ----- 0.243 0.650 ----- 0.327 RESID 388 (K): -1.618 0.164 0.126 -0.345 0.513 0.115 RESID 389 (N): -1.615 -0.204 0.412 0.493 -0.325 -0.019 RESID 390 (R): -1.170 0.096 0.398 -0.385 0.182 -0.027 RESID 391 (T): -1.461 -0.112 -0.292 0.215 -0.699 0.668 RESID 392 (L): 1.119 0.032 -0.811 0.019 0.536 0.561 RESID 393 (Y): -6.404 0.476 -1.696 -1.661 1.796 -0.290 RESID 402 (E): 2.737 ----- ----- ----- ----- -0.047 RESID 403 (R): -8.309 -0.376 ----- 3.226 -0.473 -0.464 RESID 404 (T): -5.633 0.698 ----- ----- ----- -0.015 RESID 405 (R): 8.317 ----- ----- ----- ----- 0.626 RESID 406 (P): ----- 0.126 0.593 0.698 -0.621 ----- RESID 407 (N): -2.126 -0.075 -0.064 -0.110 -0.211 -0.012 RESID 408 (L): -3.451 -0.210 -0.524 0.257 0.135 0.603 RESID 409 (S): -2.132 0.145 -0.298 -0.244 0.410 -0.437 RESID 410 (K): 1.368 -0.066 -0.474 1.276 0.547 0.303 RESID 411 (T): -0.559 0.118 -0.475 -0.412 0.129 -0.174 RESID 412 (L): -3.154 -0.055 0.493 -0.191 -1.537 -0.470 RESID 413 (K): -3.632 0.417 1.936 -0.607 0.397 0.468 RESID 414 (E): 4.045 -0.017 0.884 0.190 0.096 0.676 RESID 415 (L): 2.114 -0.105 -0.867 0.566 0.579 0.457 RESID 416 (G): -0.551 ----- -0.093 0.061 ----- 0.250 RESID 417 (L): -2.743 0.011 0.390 -0.726 -1.335 -0.016 RESID 418 (V): -9.616 0.388 0.107 -0.267 0.326 -0.077 RESID 419 (D): -6.156 -1.064 0.391 0.531 1.115 -0.558 RESID 420 (G): 1.300 ----- 0.297 0.680 ----- -0.060 RESID 421 (Q): -0.342 -0.315 0.273 1.594 -0.439 0.359 RESID 422 (E): -0.677 -0.000 1.309 1.386 0.627 0.076 RESID 423 (L): 2.110 0.373 -1.730 -0.363 1.646 0.215 RESID 424 (A): 0.174 0.074 0.849 0.557 -0.526 -0.290 RESID 425 (V): 0.163 0.418 -0.744 0.301 1.221 0.856 RESID 426 (A): -0.661 0.185 0.791 0.008 0.160 -0.523 RESID 427 (D): -2.020 0.175 -0.059 1.908 2.307 0.748 RESID 428 (V): 1.451 -0.132 0.464 -0.403 -0.084 -0.508 RESID 429 (T): -5.745 -0.207 0.230 0.607 0.973 -0.481 RESID 430 (T): -0.046 0.221 0.735 -1.188 0.667 -0.709 RESID 431 (P): ----- 0.071 ----- 1.362 0.146 ----- RESID 432 (Q): -2.112 0.194 0.328 -0.595 1.346 -0.026 RESID 433 (T): -1.291 -0.612 0.060 1.867 0.758 -0.017 RESID 434 (V): 1.724 -0.215 -0.497 1.302 -0.817 1.292 RESID 435 (L): 1.016 -0.059 0.449 -0.200 0.511 -0.325 RESID 436 (F): -2.337 -0.251 -0.452 0.076 0.346 -0.086 RESID 437 (K): -0.235 -0.414 -0.363 -0.301 -0.409 -0.374 RESID 438 (L): 1.771 -0.517 0.528 1.772 0.456 0.362 RESID 439 (H): -2.144 0.091 0.254 -0.778 -2.019 -0.349 RESID 440 (F): -0.686 0.526 1.236 -3.161 -0.800 0.341 RESID 441 (T): -3.313 0.014 -0.462 0.105 -0.550 -0.816 DATA CS_STAT_INFO N RMS: 2.996 ppm Count: 81 Average Difference: 0.706 +/- 2.930 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 88 Average Difference: -0.013 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.921 ppm Count: 82 Average Difference: -0.120 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 84 Average Difference: -0.275 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 81 Average Difference: -0.183 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 81 Average Difference: -0.071 +/- 0.553 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.702 -0.132 RESID 347 (S): C 174.335 174.335 174.490 -0.155 RESID 347 (S): CA 58.350 58.350 57.740 0.610 RESID 347 (S): CB 63.999 63.999 64.565 -0.566 RESID 348 (Q): N 122.478 122.478 121.780 0.698 RESID 348 (Q): HA 4.430 4.430 4.360 0.070 RESID 348 (Q): C 175.651 175.651 175.841 -0.190 RESID 348 (Q): CA 55.743 55.743 56.088 -0.345 RESID 348 (Q): CB 29.750 29.750 29.252 0.498 RESID 348 (Q): H 8.532 8.532 8.691 -0.159 RESID 349 (L): N 125.369 125.369 118.875 6.494 RESID 349 (L): HA 4.634 4.634 4.784 -0.150 RESID 349 (L): C 175.324 175.324 174.581 0.743 RESID 349 (L): CA 53.197 53.197 51.612 1.585 RESID 349 (L): CB 41.867 41.867 40.535 1.332 RESID 349 (L): H 8.403 8.403 7.561 0.842 RESID 350 (P): HA 4.360 4.360 4.530 -0.170 RESID 350 (P): C 176.639 176.639 176.121 0.518 RESID 350 (P): CA 62.748 62.748 62.262 0.486 RESID 350 (P): CB 32.319 32.319 32.553 -0.234 RESID 351 (Q): N 121.707 121.707 122.048 -0.341 RESID 351 (Q): HA 4.428 4.428 4.395 0.033 RESID 351 (Q): C 175.898 175.898 175.104 0.794 RESID 351 (Q): CA 55.678 55.678 54.311 1.367 RESID 351 (Q): CB 30.054 30.054 30.063 -0.009 RESID 351 (Q): H 8.255 8.255 8.656 -0.402 RESID 352 (N): N 123.275 123.275 119.466 3.809 RESID 352 (N): HA 5.470 5.470 5.587 -0.117 RESID 352 (N): C 175.324 175.324 175.076 0.248 RESID 352 (N): CA 54.009 54.009 52.376 1.633 RESID 352 (N): CB 40.414 40.414 40.566 -0.152 RESID 352 (N): H 8.860 8.860 8.530 0.330 RESID 353 (I): N 119.104 119.104 115.057 4.047 RESID 353 (I): HA 4.625 4.625 4.756 -0.131 RESID 353 (I): C 173.669 173.669 173.780 -0.111 RESID 353 (I): CA 60.201 60.201 59.534 0.667 RESID 353 (I): CB 41.404 41.404 41.708 -0.304 RESID 353 (I): H 8.808 8.808 8.746 0.062 RESID 354 (Q): N 122.671 122.671 121.824 0.847 RESID 354 (Q): HA 5.586 5.586 5.531 0.055 RESID 354 (Q): C 174.274 174.274 174.149 0.125 RESID 354 (Q): CA 54.491 54.491 53.889 0.602 RESID 354 (Q): CB 31.120 31.120 31.731 -0.611 RESID 354 (Q): H 8.021 8.021 8.076 -0.055 RESID 355 (F): N 120.679 120.679 122.440 -1.761 RESID 355 (F): HA 4.635 4.635 4.726 -0.091 RESID 355 (F): C 174.715 174.715 174.769 -0.054 RESID 355 (F): CA 57.226 57.226 56.413 0.813 RESID 355 (F): CB 45.969 45.969 43.592 2.377 RESID 355 (F): H 8.403 8.403 9.279 -0.876 RESID 356 (S): N 116.116 116.116 117.836 -1.720 RESID 356 (S): HA 5.020 5.020 5.132 -0.112 RESID 356 (S): C 174.917 174.917 174.236 0.681 RESID 356 (S): CA 56.110 56.110 56.751 -0.641 RESID 356 (S): CB 63.879 63.879 63.207 0.672 RESID 356 (S): H 8.757 8.757 8.700 0.057 RESID 357 (P): HA 3.776 3.776 4.038 -0.262 RESID 357 (P): C 176.155 176.155 177.608 -1.453 RESID 357 (P): CA 64.886 64.886 65.383 -0.497 RESID 357 (P): CB 31.222 31.222 31.657 -0.435 RESID 358 (S): N 107.859 107.859 111.357 -3.498 RESID 358 (S): HA 4.388 4.388 4.417 -0.029 RESID 358 (S): C 173.972 173.972 173.772 0.200 RESID 358 (S): CA 57.728 57.728 59.088 -1.360 RESID 358 (S): CB 63.879 63.879 62.600 1.279 RESID 358 (S): H 7.636 7.636 8.165 -0.529 RESID 359 (A): N 126.012 126.012 124.279 1.733 RESID 359 (A): HA 4.320 4.320 4.387 -0.067 RESID 359 (A): C 177.288 177.288 176.006 1.282 RESID 359 (A): CA 52.849 52.849 52.518 0.331 RESID 359 (A): CB 19.372 19.372 19.893 -0.521 RESID 359 (A): H 7.937 7.937 8.119 -0.182 RESID 360 (K): N 119.699 119.699 120.990 -1.291 RESID 360 (K): HA 4.751 4.751 4.689 0.062 RESID 360 (K): C 179.638 179.638 177.400 2.238 RESID 360 (K): CA 54.815 54.815 55.099 -0.284 RESID 360 (K): CB 33.127 33.127 33.700 -0.573 RESID 360 (K): H 8.523 8.523 8.196 0.327 RESID 361 (L): N 123.297 123.297 123.034 0.263 RESID 361 (L): HA 3.828 3.828 3.962 -0.134 RESID 361 (L): C 178.714 178.714 178.010 0.704 RESID 361 (L): CA 58.321 58.321 58.065 0.256 RESID 361 (L): CB 40.240 40.240 41.940 -1.700 RESID 361 (L): H 8.383 8.383 8.069 0.314 RESID 362 (Q): N 117.900 117.900 117.194 0.706 RESID 362 (Q): HA 3.621 3.621 4.012 -0.391 RESID 362 (Q): C 176.370 176.370 177.818 -1.448 RESID 362 (Q): CA 58.547 58.547 58.869 -0.322 RESID 362 (Q): CB 29.442 29.442 27.868 1.574 RESID 362 (Q): H 8.766 8.766 7.867 0.899 RESID 363 (E): N 116.341 116.341 119.586 -3.245 RESID 363 (E): HA 4.201 4.201 4.346 -0.145 RESID 363 (E): C 180.135 180.135 179.154 0.981 RESID 363 (E): CA 59.669 59.669 58.905 0.764 RESID 363 (E): CB 29.870 29.870 28.768 1.102 RESID 363 (E): H 7.783 7.783 7.775 0.008 RESID 364 (V): N 120.647 120.647 118.837 1.810 RESID 364 (V): HA 3.421 3.421 3.764 -0.343 RESID 364 (V): C 177.380 177.380 178.118 -0.738 RESID 364 (V): CA 65.433 65.433 65.707 -0.273 RESID 364 (V): CB 30.964 30.964 31.206 -0.242 RESID 364 (V): H 7.224 7.224 7.209 0.015 RESID 365 (L): N 120.743 120.743 119.888 0.855 RESID 365 (L): HA 3.916 3.916 3.910 0.006 RESID 365 (L): C 178.974 178.974 178.555 0.419 RESID 365 (L): CA 58.612 58.612 57.869 0.743 RESID 365 (L): CB 41.425 41.425 41.095 0.330 RESID 365 (L): H 7.517 7.517 7.446 0.071 RESID 366 (D): N 119.329 119.329 118.988 0.341 RESID 366 (D): HA 4.306 4.306 4.306 0.000 RESID 366 (D): C 177.992 177.992 177.933 0.059 RESID 366 (D): CA 57.405 57.405 57.520 -0.115 RESID 366 (D): CB 40.265 40.265 41.045 -0.780 RESID 366 (D): H 8.805 8.805 7.782 1.023 RESID 367 (Y): N 121.643 121.643 119.745 1.898 RESID 367 (Y): HA 4.305 4.305 4.258 0.047 RESID 367 (Y): C 177.701 177.701 177.348 0.353 RESID 367 (Y): CA 61.777 61.777 60.331 1.446 RESID 367 (Y): CB 38.801 38.801 39.130 -0.329 RESID 367 (Y): H 7.718 7.718 8.042 -0.324 RESID 368 (L): N 118.414 118.414 118.983 -0.569 RESID 368 (L): HA 3.910 3.910 4.016 -0.106 RESID 368 (L): C 178.019 178.019 177.786 0.233 RESID 368 (L): CA 57.773 57.773 57.548 0.225 RESID 368 (L): CB 42.032 42.032 41.776 0.256 RESID 368 (L): H 8.060 8.060 7.813 0.247 RESID 369 (T): N 106.606 106.606 109.593 -2.987 RESID 369 (T): HA 4.507 4.507 4.312 0.195 RESID 369 (T): C 176.576 176.576 173.678 2.898 RESID 369 (T): CA 63.245 63.245 62.925 0.320 RESID 369 (T): CB 70.517 70.517 69.906 0.611 RESID 369 (T): H 8.017 8.017 7.641 0.376 RESID 370 (N): N 118.847 118.847 119.569 -0.722 RESID 370 (N): HA 4.846 4.846 4.830 0.016 RESID 370 (N): C 176.455 176.455 174.307 2.148 RESID 370 (N): CA 53.944 53.944 52.238 1.706 RESID 370 (N): CB 39.718 39.718 40.331 -0.613 RESID 370 (N): H 8.149 8.149 8.284 -0.135 RESID 371 (S): N 116.888 116.888 117.351 -0.463 RESID 371 (S): HA 4.375 4.375 4.373 0.002 RESID 371 (S): C 176.257 176.257 175.093 1.164 RESID 371 (S): CA 59.603 59.603 61.001 -1.398 RESID 371 (S): CB 63.792 63.792 63.639 0.153 RESID 371 (S): H 7.889 7.889 8.577 -0.688 RESID 372 (A): N 128.743 128.743 121.846 6.897 RESID 372 (A): HA 4.228 4.228 4.547 -0.319 RESID 372 (A): C 178.538 178.538 179.987 -1.449 RESID 372 (A): CA 54.491 54.491 54.169 0.322 RESID 372 (A): CB 18.772 18.772 19.025 -0.253 RESID 372 (A): H 8.836 8.836 7.998 0.838 RESID 373 (S): N 110.751 110.751 115.136 -4.385 RESID 373 (S): HA 4.426 4.426 4.292 0.134 RESID 373 (S): C 174.548 174.548 175.065 -0.517 RESID 373 (S): CA 59.415 59.415 61.171 -1.756 RESID 373 (S): CB 63.394 63.394 63.645 -0.251 RESID 373 (S): H 8.069 8.069 8.585 -0.516 RESID 374 (L): N 122.012 122.012 120.100 1.912 RESID 374 (L): HA 4.465 4.465 4.522 -0.057 RESID 374 (L): C 175.716 175.716 177.167 -1.451 RESID 374 (L): CA 56.132 56.132 53.481 2.651 RESID 374 (L): CB 44.295 44.295 42.055 2.240 RESID 374 (L): H 7.547 7.547 7.627 -0.080 RESID 375 (Q): N 116.052 116.052 119.099 -3.047 RESID 375 (Q): HA 4.003 4.003 4.090 -0.087 RESID 375 (Q): C 175.498 175.498 176.447 -0.949 RESID 375 (Q): CA 56.434 56.434 58.452 -2.018 RESID 375 (Q): CB 27.948 27.948 28.362 -0.414 RESID 375 (Q): H 8.060 8.060 7.576 0.484 RESID 376 (M): N 117.691 117.691 112.016 5.675 RESID 376 (M): HA 4.283 4.283 4.781 -0.498 RESID 376 (M): C 175.843 175.843 176.399 -0.556 RESID 376 (M): CA 57.728 57.728 55.614 2.114 RESID 376 (M): CB 33.451 33.451 33.110 0.341 RESID 376 (M): H 8.211 8.211 8.127 0.084 RESID 377 (K): N 122.028 122.028 120.120 1.908 RESID 377 (K): HA 4.414 4.414 4.370 0.044 RESID 377 (K): C 177.837 177.837 176.440 1.397 RESID 377 (K): CA 58.052 58.052 56.651 1.401 RESID 377 (K): CB 34.994 34.994 32.074 2.920 RESID 377 (K): H 9.461 9.461 8.141 1.320 RESID 378 (S): N 115.056 115.056 116.138 -1.082 RESID 378 (S): HA 4.650 4.650 4.381 0.269 RESID 378 (S): C 172.026 172.026 172.973 -0.947 RESID 378 (S): CA 55.038 55.038 56.616 -1.578 RESID 378 (S): CB 62.908 62.908 62.721 0.188 RESID 378 (S): H 10.101 10.101 7.421 2.680 RESID 379 (P): HA 5.043 5.043 4.366 0.677 RESID 379 (P): C 175.422 175.422 175.239 0.183 RESID 379 (P): CA 63.792 63.792 62.712 1.079 RESID 379 (P): CB 33.703 33.703 32.609 1.094 RESID 380 (A): N 121.498 121.498 123.121 -1.623 RESID 380 (A): HA 5.137 5.137 4.950 0.187 RESID 380 (A): C 177.313 177.313 175.713 1.600 RESID 380 (A): CA 50.661 50.661 50.762 -0.101 RESID 380 (A): CB 22.118 22.118 22.119 -0.001 RESID 380 (A): H 8.894 8.894 8.879 0.015 RESID 381 (I): N 120.470 120.470 124.991 -4.521 RESID 381 (I): HA 4.967 4.967 4.832 0.135 RESID 381 (I): C 175.314 175.314 175.462 -0.148 RESID 381 (I): CA 61.056 61.056 60.224 0.832 RESID 381 (I): CB 41.364 41.364 39.747 1.617 RESID 381 (I): H 9.038 9.038 8.874 0.164 RESID 382 (T): N 123.297 123.297 123.365 -0.068 RESID 382 (T): HA 5.252 5.252 4.865 0.387 RESID 382 (T): C 172.289 172.289 172.705 -0.416 RESID 382 (T): CA 60.977 60.977 61.116 -0.139 RESID 382 (T): CB 71.919 71.919 71.283 0.636 RESID 382 (T): H 9.363 9.363 9.048 0.315 RESID 383 (A): N 123.340 123.340 127.608 -4.268 RESID 383 (A): HA 4.935 4.935 4.878 0.057 RESID 383 (A): C 175.743 175.743 175.071 0.672 RESID 383 (A): CA 51.147 51.147 50.671 0.476 RESID 383 (A): CB 22.758 22.758 22.558 0.200 RESID 383 (A): H 8.896 8.896 8.380 0.516 RESID 384 (T): N 118.815 118.815 117.544 1.271 RESID 384 (T): HA 4.892 4.892 5.030 -0.138 RESID 384 (T): C 174.098 174.098 173.631 0.467 RESID 384 (T): CA 62.310 62.310 62.075 0.235 RESID 384 (T): CB 69.263 69.263 70.055 -0.792 RESID 384 (T): H 8.968 8.968 8.605 0.363 RESID 385 (L): N 128.711 128.711 127.832 0.879 RESID 385 (L): HA 4.791 4.791 4.661 0.130 RESID 385 (L): C 176.479 176.479 175.894 0.585 RESID 385 (L): CA 53.944 53.944 53.573 0.371 RESID 385 (L): CB 44.966 44.966 43.866 1.100 RESID 385 (L): H 8.667 8.667 9.211 -0.544 RESID 386 (E): N 124.470 124.470 127.280 -2.810 RESID 386 (E): HA 3.936 3.936 3.909 0.027 RESID 386 (E): C 176.878 176.878 176.247 0.631 RESID 386 (E): CA 57.226 57.226 56.569 0.657 RESID 386 (E): CB 27.735 27.735 29.062 -1.327 RESID 386 (E): H 9.547 9.547 9.390 0.157 RESID 387 (G): N 104.068 104.068 104.181 -0.113 RESID 387 (G): C 173.993 173.993 173.730 0.263 RESID 387 (G): CA 45.596 45.596 44.840 0.756 RESID 387 (G): H 8.578 8.578 8.271 0.307 RESID 388 (K): N 120.422 120.422 121.596 -1.174 RESID 388 (K): HA 4.701 4.701 4.507 0.194 RESID 388 (K): C 175.054 175.054 175.016 0.038 RESID 388 (K): CA 54.491 54.491 55.209 -0.718 RESID 388 (K): CB 34.968 34.968 34.396 0.572 RESID 388 (K): H 7.826 7.826 7.689 0.137 RESID 389 (N): N 122.606 122.606 122.428 0.178 RESID 389 (N): HA 4.895 4.895 4.927 -0.032 RESID 389 (N): C 174.905 174.905 174.940 -0.035 RESID 389 (N): CA 53.944 53.944 53.167 0.777 RESID 389 (N): CB 39.229 39.229 39.158 0.071 RESID 389 (N): H 8.827 8.827 8.767 0.060 RESID 390 (R): N 125.867 125.867 127.690 -1.823 RESID 390 (R): HA 4.756 4.756 4.648 0.108 RESID 390 (R): C 175.224 175.224 175.518 -0.294 RESID 390 (R): CA 54.491 54.491 54.169 0.322 RESID 390 (R): CB 32.973 32.973 31.832 1.141 RESID 390 (R): H 9.220 9.220 9.063 0.157 RESID 391 (T): N 122.574 122.574 122.323 0.251 RESID 391 (T): HA 4.289 4.289 4.345 -0.056 RESID 391 (T): C 174.010 174.010 173.894 0.116 RESID 391 (T): CA 63.509 63.509 63.908 -0.399 RESID 391 (T): CB 68.716 68.716 68.861 -0.145 RESID 391 (T): H 8.940 8.940 8.665 0.275 RESID 392 (L): N 128.647 128.647 126.232 2.415 RESID 392 (L): HA 4.339 4.339 4.560 -0.221 RESID 392 (L): C 176.670 176.670 176.781 -0.111 RESID 392 (L): CA 56.132 56.132 55.236 0.896 RESID 392 (L): CB 42.678 42.678 43.634 -0.956 RESID 392 (L): H 9.096 9.096 8.148 0.948 RESID 393 (Y): N 113.514 113.514 119.769 -6.255 RESID 393 (Y): HA 4.618 4.618 4.624 -0.006 RESID 393 (Y): C 173.455 173.455 173.382 0.073 RESID 393 (Y): CA 59.415 59.415 57.539 1.876 RESID 393 (Y): CB 41.384 41.384 40.643 0.741 RESID 393 (Y): H 7.562 7.562 7.659 -0.097 RESID 402 (E): N 128.181 128.181 119.949 8.232 RESID 402 (E): H 8.645 8.645 8.264 0.381 RESID 403 (R): N 117.080 117.080 117.371 -0.291 RESID 403 (R): HA 4.302 4.302 4.555 -0.253 RESID 403 (R): CA 58.321 58.321 54.672 3.649 RESID 403 (R): CB 31.165 31.165 31.456 -0.291 RESID 403 (R): H 8.278 8.278 7.876 0.402 RESID 404 (T): N 108.390 108.390 114.209 -5.819 RESID 404 (T): HA 4.932 4.932 4.393 0.539 RESID 404 (T): H 8.301 8.301 8.558 -0.257 RESID 405 (R): N 126.639 126.639 118.299 8.340 RESID 405 (R): H 8.549 8.549 7.790 0.759 RESID 406 (P): HA 4.431 4.431 4.458 -0.027 RESID 406 (P): C 178.434 178.434 177.805 0.629 RESID 406 (P): CA 65.980 65.980 64.241 1.739 RESID 406 (P): CB 31.348 31.348 32.154 -0.806 RESID 407 (N): N 114.574 114.574 118.351 -3.777 RESID 407 (N): HA 4.390 4.390 4.458 -0.068 RESID 407 (N): C 177.863 177.863 177.062 0.801 RESID 407 (N): CA 55.308 55.308 55.414 -0.106 RESID 407 (N): CB 37.530 37.530 36.456 1.074 RESID 407 (N): H 8.481 8.481 8.877 -0.396 RESID 408 (L): N 115.667 115.667 119.113 -3.446 RESID 408 (L): HA 3.861 3.861 4.281 -0.420 RESID 408 (L): C 177.708 177.708 178.390 -0.682 RESID 408 (L): CA 57.667 57.667 56.966 0.701 RESID 408 (L): CB 41.706 41.706 41.573 0.133 RESID 408 (L): H 8.022 8.022 8.178 -0.156 RESID 409 (S): N 109.209 109.209 113.117 -3.908 RESID 409 (S): HA 4.588 4.588 4.438 0.150 RESID 409 (S): C 173.870 173.870 174.452 -0.582 RESID 409 (S): CA 58.321 58.321 59.156 -0.835 RESID 409 (S): CB 63.855 63.855 63.512 0.343 RESID 409 (S): H 7.232 7.232 7.731 -0.499 RESID 410 (K): N 122.735 122.735 120.719 2.016 RESID 410 (K): HA 4.609 4.609 4.383 0.226 RESID 410 (K): C 175.946 175.946 176.059 -0.113 RESID 410 (K): CA 55.463 55.463 55.504 -0.041 RESID 410 (K): CB 34.422 34.422 33.490 0.932 RESID 410 (K): H 7.543 7.543 7.195 0.348 RESID 411 (T): N 110.944 110.944 111.819 -0.875 RESID 411 (T): HA 5.003 5.003 4.748 0.255 RESID 411 (T): C 176.038 176.038 176.394 -0.356 RESID 411 (T): CA 60.221 60.221 60.556 -0.335 RESID 411 (T): CB 70.956 70.956 70.735 0.221 RESID 411 (T): H 8.980 8.980 8.186 0.794 RESID 412 (L): N 118.076 118.076 121.100 -3.024 RESID 412 (L): HA 3.961 3.961 4.012 -0.051 RESID 412 (L): C 179.227 179.227 178.791 0.436 RESID 412 (L): CA 58.321 58.321 58.573 -0.252 RESID 412 (L): CB 39.914 39.914 41.396 -1.482 RESID 412 (L): H 8.434 8.434 9.027 -0.593 RESID 413 (K): N 116.373 116.373 120.496 -4.123 RESID 413 (K): HA 4.285 4.285 3.924 0.361 RESID 413 (K): C 181.338 181.338 179.647 1.691 RESID 413 (K): CA 58.868 58.868 59.405 -0.537 RESID 413 (K): CB 32.606 32.606 32.124 0.482 RESID 413 (K): H 8.171 8.171 7.696 0.475 RESID 414 (E): N 123.731 123.731 120.171 3.560 RESID 414 (E): HA 4.072 4.072 4.114 -0.042 RESID 414 (E): C 179.202 179.202 178.963 0.239 RESID 414 (E): CA 58.868 58.868 58.876 -0.008 RESID 414 (E): CB 29.566 29.566 29.254 0.312 RESID 414 (E): H 8.326 8.326 8.076 0.250 RESID 415 (L): N 119.008 119.008 117.594 1.414 RESID 415 (L): HA 4.218 4.218 4.180 0.038 RESID 415 (L): C 176.505 176.505 177.548 -1.043 RESID 415 (L): CA 55.822 55.822 55.501 0.321 RESID 415 (L): CB 43.012 43.012 41.997 1.015 RESID 415 (L): H 7.993 7.993 7.894 0.099 RESID 416 (G): N 105.578 105.578 106.561 -0.983 RESID 416 (G): C 174.505 174.505 174.515 -0.010 RESID 416 (G): CA 45.191 45.191 45.076 0.115 RESID 416 (G): H 7.880 7.880 7.641 0.239 RESID 417 (L): N 119.201 119.201 120.744 -1.543 RESID 417 (L): HA 4.599 4.599 4.582 0.017 RESID 417 (L): C 176.208 176.208 176.362 -0.154 RESID 417 (L): CA 54.815 54.815 54.347 0.468 RESID 417 (L): CB 41.867 41.867 43.212 -1.345 RESID 417 (L): H 7.466 7.466 7.813 -0.347 RESID 418 (V): N 112.871 112.871 116.863 -3.992 RESID 418 (V): HA 4.782 4.782 4.651 0.131 RESID 418 (V): C 174.804 174.804 174.848 -0.044 RESID 418 (V): CA 59.070 59.070 59.165 -0.095 RESID 418 (V): CB 35.557 35.557 35.100 0.457 RESID 418 (V): H 8.003 8.003 8.116 -0.113 RESID 419 (D): N 119.972 119.972 119.536 0.436 RESID 419 (D): HA 3.593 3.593 4.660 -1.067 RESID 419 (D): C 177.545 177.545 177.102 0.443 RESID 419 (D): CA 56.419 56.419 55.063 1.356 RESID 419 (D): CB 42.035 42.035 40.853 1.182 RESID 419 (D): H 8.250 8.250 8.553 -0.303 RESID 420 (G): N 116.020 116.020 112.736 3.284 RESID 420 (G): C 173.763 173.763 173.937 -0.174 RESID 420 (G): CA 45.354 45.354 44.733 0.621 RESID 420 (G): H 8.704 8.704 8.691 0.013 RESID 421 (Q): N 121.514 121.514 121.198 0.316 RESID 421 (Q): HA 4.048 4.048 4.219 -0.171 RESID 421 (Q): C 175.023 175.023 175.174 -0.151 RESID 421 (Q): CA 56.709 56.709 55.766 0.943 RESID 421 (Q): CB 29.511 29.511 29.760 -0.249 RESID 421 (Q): H 7.867 7.867 7.479 0.388 RESID 422 (E): N 123.859 123.859 124.855 -0.996 RESID 422 (E): HA 5.186 5.186 5.177 0.009 RESID 422 (E): C 176.877 176.877 176.096 0.781 RESID 422 (E): CA 55.786 55.786 55.494 0.292 RESID 422 (E): CB 31.509 31.509 30.957 0.551 RESID 422 (E): H 8.568 8.568 8.500 0.068 RESID 423 (L): N 125.867 125.867 125.185 0.682 RESID 423 (L): HA 5.080 5.080 4.617 0.463 RESID 423 (L): C 174.470 174.470 175.239 -0.769 RESID 423 (L): CA 53.686 53.686 53.543 0.143 RESID 423 (L): CB 44.966 44.966 44.938 0.028 RESID 423 (L): H 9.313 9.313 9.204 0.108 RESID 424 (A): N 126.044 126.044 126.323 -0.279 RESID 424 (A): HA 5.206 5.206 5.059 0.147 RESID 424 (A): C 176.786 176.786 175.260 1.526 RESID 424 (A): CA 51.049 51.049 50.578 0.471 RESID 424 (A): CB 20.453 20.453 20.679 -0.226 RESID 424 (A): H 8.918 8.918 8.681 0.237 RESID 425 (V): N 124.759 124.759 125.563 -0.804 RESID 425 (V): HA 5.344 5.344 5.214 0.130 RESID 425 (V): C 173.757 173.757 173.585 0.172 RESID 425 (V): CA 60.886 60.886 59.963 0.923 RESID 425 (V): CB 34.908 34.908 36.272 -1.364 RESID 425 (V): H 9.357 9.357 8.660 0.697 RESID 426 (A): N 129.353 129.353 130.376 -1.023 RESID 426 (A): HA 5.045 5.045 4.963 0.082 RESID 426 (A): C 175.938 175.938 175.093 0.845 RESID 426 (A): CA 50.133 50.133 49.659 0.474 RESID 426 (A): CB 22.758 22.758 22.595 0.163 RESID 426 (A): H 8.502 8.502 9.176 -0.674 RESID 427 (D): N 120.165 120.165 122.266 -2.101 RESID 427 (D): HA 5.100 5.100 5.007 0.093 RESID 427 (D): C 176.669 176.669 175.997 0.672 RESID 427 (D): CA 54.491 54.491 52.534 1.957 RESID 427 (D): CB 46.891 46.891 44.524 2.367 RESID 427 (D): H 8.906 8.906 8.176 0.730 RESID 428 (V): N 119.201 119.201 117.628 1.573 RESID 428 (V): HA 4.153 4.153 4.235 -0.082 RESID 428 (V): C 177.085 177.085 176.888 0.197 RESID 428 (V): CA 63.992 63.992 64.221 -0.229 RESID 428 (V): CB 31.772 31.772 31.675 0.097 RESID 428 (V): H 8.114 8.114 8.679 -0.565 RESID 429 (T): N 110.173 110.173 111.696 -1.523 RESID 429 (T): HA 4.235 4.235 4.509 -0.274 RESID 429 (T): C 174.905 174.905 175.113 -0.208 RESID 429 (T): CA 63.533 63.533 62.558 0.975 RESID 429 (T): CB 70.613 70.613 69.512 1.101 RESID 429 (T): H 7.899 7.899 8.872 -0.973 RESID 430 (T): N 116.438 116.438 119.539 -3.101 RESID 430 (T): HA 5.132 5.132 4.695 0.437 RESID 430 (T): C 173.160 173.160 172.823 0.337 RESID 430 (T): CA 57.863 57.863 59.664 -1.801 RESID 430 (T): CB 71.050 71.050 70.743 0.307 RESID 430 (T): H 7.810 7.810 8.028 -0.218 RESID 431 (P): HA 4.582 4.582 4.494 0.088 RESID 431 (P): CA 64.086 64.086 63.193 0.893 RESID 431 (P): CB 31.995 31.995 31.588 0.407 RESID 432 (Q): N 117.241 117.241 117.851 -0.610 RESID 432 (Q): HA 4.618 4.618 4.539 0.079 RESID 432 (Q): C 175.653 175.653 174.632 1.021 RESID 432 (Q): CA 54.491 54.491 54.160 0.331 RESID 432 (Q): CB 30.799 30.799 31.130 -0.331 RESID 432 (Q): H 7.786 7.786 7.192 0.594 RESID 433 (T): N 119.651 119.651 116.464 3.187 RESID 433 (T): HA 4.440 4.440 5.209 -0.769 RESID 433 (T): C 173.939 173.939 174.497 -0.558 RESID 433 (T): CA 63.792 63.792 61.910 1.882 RESID 433 (T): CB 70.357 70.357 69.765 0.592 RESID 433 (T): H 8.460 8.460 8.346 0.114 RESID 434 (V): N 128.068 128.068 126.406 1.662 RESID 434 (V): HA 4.153 4.153 4.320 -0.167 RESID 434 (V): C 174.083 174.083 174.569 -0.486 RESID 434 (V): CA 61.827 61.827 60.983 0.843 RESID 434 (V): CB 33.937 33.937 34.408 -0.471 RESID 434 (V): H 9.275 9.275 9.126 0.149 RESID 435 (L): N 125.755 125.755 127.474 -1.719 RESID 435 (L): HA 5.304 5.304 5.218 0.086 RESID 435 (L): C 176.455 176.455 175.277 1.178 RESID 435 (L): CA 53.396 53.396 53.707 -0.311 RESID 435 (L): CB 44.023 44.023 42.931 1.092 RESID 435 (L): H 8.169 8.169 8.614 -0.445 RESID 436 (F): N 120.743 120.743 127.053 -6.310 RESID 436 (F): HA 5.314 5.314 5.391 -0.077 RESID 436 (F): C 174.788 174.788 174.924 -0.136 RESID 436 (F): CA 56.327 56.327 56.331 -0.004 RESID 436 (F): CB 43.330 43.330 42.907 0.423 RESID 436 (F): H 9.222 9.222 9.568 -0.346 RESID 437 (K): N 123.120 123.120 123.238 -0.118 RESID 437 (K): HA 4.708 4.708 5.247 -0.539 RESID 437 (K): C 174.606 174.606 174.966 -0.360 RESID 437 (K): CA 55.139 55.139 55.282 -0.143 RESID 437 (K): CB 34.269 34.269 34.837 -0.568 RESID 437 (K): H 8.908 8.908 9.348 -0.440 RESID 438 (L): N 128.422 128.422 126.501 1.921 RESID 438 (L): HA 4.480 4.480 4.819 -0.339 RESID 438 (L): C 175.327 175.327 174.654 0.673 RESID 438 (L): CA 55.139 55.139 53.477 1.662 RESID 438 (L): CB 43.976 43.976 43.324 0.652 RESID 438 (L): H 8.755 8.755 8.853 -0.098 RESID 439 (H): N 123.859 123.859 126.392 -2.533 RESID 439 (H): HA 5.180 5.180 4.838 0.342 RESID 439 (H): C 174.297 174.297 173.650 0.647 RESID 439 (H): CA 53.396 53.396 54.194 -0.798 RESID 439 (H): CB 30.786 30.786 32.879 -2.093 RESID 439 (H): H 8.891 8.891 9.152 -0.261 RESID 440 (F): N 123.544 123.544 123.517 0.027 RESID 440 (F): HA 6.231 6.231 5.666 0.565 RESID 440 (F): C 178.229 178.229 176.639 1.590 RESID 440 (F): CA 53.690 53.690 57.306 -3.616 RESID 440 (F): CB 39.477 39.477 40.466 -0.989 RESID 440 (F): H 8.896 8.896 8.860 0.036 RESID 441 (T): N 114.382 114.382 119.819 -5.437 RESID 441 (T): HA 4.617 4.617 4.576 0.041 RESID 441 (T): C 173.867 173.867 173.779 0.088 RESID 441 (T): CA 61.327 61.327 61.825 -0.498 RESID 441 (T): CB 69.561 69.561 69.373 0.188 RESID 441 (T): H 7.973 7.973 9.020 -1.047 N HA C CA CB H RESID 348 (Q): 0.698 0.070 -0.190 -0.345 0.498 -0.159 RESID 349 (L): 6.494 -0.150 0.743 1.585 1.332 0.842 RESID 350 (P): ----- -0.170 0.518 0.486 -0.234 ----- RESID 351 (Q): -0.341 0.033 0.794 1.367 -0.009 -0.402 RESID 352 (N): 3.809 -0.117 0.248 1.633 -0.152 0.330 RESID 353 (I): 4.047 -0.131 -0.111 0.667 -0.304 0.062 RESID 354 (Q): 0.847 0.055 0.125 0.602 -0.611 -0.055 RESID 355 (F): -1.761 -0.091 -0.054 0.813 2.377 -0.876 RESID 356 (S): -1.720 -0.112 0.681 -0.641 0.672 0.057 RESID 357 (P): ----- -0.262 -1.453 -0.497 -0.435 ----- RESID 358 (S): -3.498 -0.029 0.200 -1.360 1.279 -0.529 RESID 359 (A): 1.733 -0.067 1.282 0.331 -0.521 -0.182 RESID 360 (K): -1.291 0.062 2.238 -0.284 -0.573 0.327 RESID 361 (L): 0.263 -0.134 0.704 0.256 -1.700 0.314 RESID 362 (Q): 0.706 -0.391 -1.448 -0.322 1.574 0.899 RESID 363 (E): -3.245 -0.145 0.981 0.764 1.102 0.008 RESID 364 (V): 1.810 -0.343 -0.738 -0.273 -0.242 0.015 RESID 365 (L): 0.855 0.006 0.419 0.743 0.330 0.071 RESID 366 (D): 0.341 0.000 0.059 -0.115 -0.780 1.023 RESID 367 (Y): 1.898 0.047 0.353 1.446 -0.329 -0.324 RESID 368 (L): -0.569 -0.106 0.233 0.225 0.256 0.247 RESID 369 (T): -2.987 0.195 2.898 0.320 0.611 0.376 RESID 370 (N): -0.722 0.016 2.148 1.706 -0.613 -0.135 RESID 371 (S): -0.463 0.002 1.164 -1.398 0.153 -0.688 RESID 372 (A): 6.897 -0.319 -1.449 0.322 -0.253 0.838 RESID 373 (S): -4.385 0.134 -0.517 -1.756 -0.251 -0.516 RESID 374 (L): 1.912 -0.057 -1.451 2.651 2.240 -0.080 RESID 375 (Q): -3.047 -0.087 -0.949 -2.018 -0.414 0.484 RESID 376 (M): 5.675 -0.498 -0.556 2.114 0.341 0.084 RESID 377 (K): 1.908 0.044 1.397 1.401 2.920 1.320 RESID 378 (S): -1.082 0.269 -0.947 -1.578 0.188 2.680 RESID 379 (P): ----- 0.677 0.183 1.079 1.094 ----- RESID 380 (A): -1.623 0.187 1.600 -0.101 -0.001 0.015 RESID 381 (I): -4.521 0.135 -0.148 0.832 1.617 0.164 RESID 382 (T): -0.068 0.387 -0.416 -0.139 0.636 0.315 RESID 383 (A): -4.268 0.057 0.672 0.476 0.200 0.516 RESID 384 (T): 1.271 -0.138 0.467 0.235 -0.792 0.363 RESID 385 (L): 0.879 0.130 0.585 0.371 1.100 -0.544 RESID 386 (E): -2.810 0.027 0.631 0.657 -1.327 0.157 RESID 387 (G): -0.113 ----- 0.263 0.756 ----- 0.307 RESID 388 (K): -1.174 0.194 0.038 -0.718 0.572 0.137 RESID 389 (N): 0.178 -0.032 -0.035 0.777 0.071 0.060 RESID 390 (R): -1.823 0.108 -0.294 0.322 1.141 0.157 RESID 391 (T): 0.251 -0.056 0.116 -0.399 -0.145 0.275 RESID 392 (L): 2.415 -0.221 -0.111 0.896 -0.956 0.948 RESID 393 (Y): -6.255 -0.006 0.073 1.876 0.741 -0.097 RESID 402 (E): 8.232 ----- ----- ----- ----- 0.381 RESID 403 (R): -0.291 -0.253 ----- 3.649 -0.291 0.402 RESID 404 (T): -5.819 0.539 ----- ----- ----- -0.257 RESID 405 (R): 8.340 ----- ----- ----- ----- 0.759 RESID 406 (P): ----- -0.027 0.629 1.739 -0.806 ----- RESID 407 (N): -3.777 -0.068 0.801 -0.106 1.074 -0.396 RESID 408 (L): -3.446 -0.420 -0.682 0.701 0.133 -0.156 RESID 409 (S): -3.908 0.150 -0.582 -0.835 0.343 -0.499 RESID 410 (K): 2.016 0.226 -0.113 -0.041 0.932 0.348 RESID 411 (T): -0.875 0.255 -0.356 -0.335 0.221 0.794 RESID 412 (L): -3.024 -0.051 0.436 -0.252 -1.482 -0.593 RESID 413 (K): -4.123 0.361 1.691 -0.537 0.482 0.475 RESID 414 (E): 3.560 -0.042 0.239 -0.008 0.312 0.250 RESID 415 (L): 1.414 0.038 -1.043 0.321 1.015 0.099 RESID 416 (G): -0.983 ----- -0.010 0.115 ----- 0.239 RESID 417 (L): -1.543 0.017 -0.154 0.468 -1.345 -0.347 RESID 418 (V): -3.992 0.131 -0.044 -0.095 0.457 -0.113 RESID 419 (D): 0.436 -1.067 0.443 1.356 1.182 -0.303 RESID 420 (G): 3.284 ----- -0.174 0.621 ----- 0.013 RESID 421 (Q): 0.316 -0.171 -0.151 0.943 -0.249 0.388 RESID 422 (E): -0.996 0.009 0.781 0.292 0.551 0.068 RESID 423 (L): 0.682 0.463 -0.769 0.143 0.028 0.108 RESID 424 (A): -0.279 0.147 1.526 0.471 -0.226 0.237 RESID 425 (V): -0.804 0.130 0.172 0.923 -1.364 0.697 RESID 426 (A): -1.023 0.082 0.845 0.474 0.163 -0.674 RESID 427 (D): -2.101 0.093 0.672 1.957 2.367 0.730 RESID 428 (V): 1.573 -0.082 0.197 -0.229 0.097 -0.565 RESID 429 (T): -1.523 -0.274 -0.208 0.975 1.101 -0.973 RESID 430 (T): -3.101 0.437 0.337 -1.801 0.307 -0.218 RESID 431 (P): ----- 0.088 ----- 0.893 0.407 ----- RESID 432 (Q): -0.610 0.079 1.021 0.331 -0.331 0.594 RESID 433 (T): 3.187 -0.769 -0.558 1.882 0.592 0.114 RESID 434 (V): 1.662 -0.167 -0.486 0.843 -0.471 0.149 RESID 435 (L): -1.719 0.086 1.178 -0.311 1.092 -0.445 RESID 436 (F): -6.310 -0.077 -0.136 -0.004 0.423 -0.346 RESID 437 (K): -0.118 -0.539 -0.360 -0.143 -0.568 -0.440 RESID 438 (L): 1.921 -0.339 0.673 1.662 0.652 -0.098 RESID 439 (H): -2.533 0.342 0.647 -0.798 -2.093 -0.261 RESID 440 (F): 0.027 0.565 1.590 -3.616 -0.989 0.036 RESID 441 (T): -5.437 0.041 0.088 -0.498 0.188 -1.047 DATA CS_STAT_INFO N RMS: 3.044 ppm Count: 81 Average Difference: 0.303 +/- 3.048 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 88 Average Difference: -0.014 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 82 Average Difference: -0.231 +/- 0.833 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 84 Average Difference: -0.328 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 0.944 ppm Count: 81 Average Difference: -0.194 +/- 0.929 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 81 Average Difference: -0.098 +/- 0.553 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 347 (S): HA 4.570 4.570 4.735 -0.165 RESID 347 (S): C 174.335 174.335 174.624 -0.289 RESID 347 (S): CA 58.350 58.350 57.956 0.394 RESID 347 (S): CB 63.999 63.999 65.398 -1.399 RESID 348 (Q): N 122.478 122.478 121.017 1.461 RESID 348 (Q): HA 4.430 4.430 4.510 -0.080 RESID 348 (Q): C 175.651 175.651 176.264 -0.613 RESID 348 (Q): CA 55.743 55.743 55.728 0.015 RESID 348 (Q): CB 29.750 29.750 28.921 0.829 RESID 348 (Q): H 8.532 8.532 8.430 0.102 RESID 349 (L): N 125.369 125.369 119.890 5.479 RESID 349 (L): HA 4.634 4.634 4.738 -0.104 RESID 349 (L): C 175.324 175.324 174.808 0.516 RESID 349 (L): CA 53.197 53.197 53.118 0.079 RESID 349 (L): CB 41.867 41.867 41.086 0.781 RESID 349 (L): H 8.403 8.403 7.578 0.825 RESID 350 (P): HA 4.360 4.360 4.613 -0.253 RESID 350 (P): C 176.639 176.639 175.721 0.918 RESID 350 (P): CA 62.748 62.748 62.288 0.460 RESID 350 (P): CB 32.319 32.319 32.502 -0.183 RESID 351 (Q): N 121.707 121.707 122.442 -0.735 RESID 351 (Q): HA 4.428 4.428 4.267 0.161 RESID 351 (Q): C 175.898 175.898 174.443 1.455 RESID 351 (Q): CA 55.678 55.678 54.236 1.442 RESID 351 (Q): CB 30.054 30.054 30.026 0.028 RESID 351 (Q): H 8.255 8.255 8.357 -0.102 RESID 352 (N): N 123.275 123.275 122.427 0.848 RESID 352 (N): HA 5.470 5.470 5.659 -0.189 RESID 352 (N): C 175.324 175.324 174.792 0.532 RESID 352 (N): CA 54.009 54.009 51.938 2.071 RESID 352 (N): CB 40.414 40.414 40.340 0.074 RESID 352 (N): H 8.860 8.860 8.541 0.319 RESID 353 (I): N 119.104 119.104 115.892 3.212 RESID 353 (I): HA 4.625 4.625 4.793 -0.168 RESID 353 (I): C 173.669 173.669 174.020 -0.351 RESID 353 (I): CA 60.201 60.201 59.616 0.585 RESID 353 (I): CB 41.404 41.404 42.016 -0.612 RESID 353 (I): H 8.808 8.808 9.026 -0.218 RESID 354 (Q): N 122.671 122.671 122.883 -0.212 RESID 354 (Q): HA 5.586 5.586 5.542 0.044 RESID 354 (Q): C 174.274 174.274 174.756 -0.482 RESID 354 (Q): CA 54.491 54.491 54.457 0.034 RESID 354 (Q): CB 31.120 31.120 31.784 -0.664 RESID 354 (Q): H 8.021 8.021 8.318 -0.297 RESID 355 (F): N 120.679 120.679 122.318 -1.639 RESID 355 (F): HA 4.635 4.635 4.812 -0.177 RESID 355 (F): C 174.715 174.715 174.689 0.026 RESID 355 (F): CA 57.226 57.226 56.702 0.524 RESID 355 (F): CB 45.969 45.969 43.977 1.992 RESID 355 (F): H 8.403 8.403 9.192 -0.789 RESID 356 (S): N 116.116 116.116 118.161 -2.045 RESID 356 (S): HA 5.020 5.020 5.321 -0.301 RESID 356 (S): C 174.917 174.917 174.370 0.547 RESID 356 (S): CA 56.110 56.110 55.708 0.402 RESID 356 (S): CB 63.879 63.879 63.832 0.047 RESID 356 (S): H 8.757 8.757 8.725 0.032 RESID 357 (P): HA 3.776 3.776 4.094 -0.318 RESID 357 (P): C 176.155 176.155 177.718 -1.563 RESID 357 (P): CA 64.886 64.886 65.164 -0.278 RESID 357 (P): CB 31.222 31.222 31.583 -0.361 RESID 358 (S): N 107.859 107.859 112.571 -4.712 RESID 358 (S): HA 4.388 4.388 4.475 -0.087 RESID 358 (S): C 173.972 173.972 174.572 -0.600 RESID 358 (S): CA 57.728 57.728 58.730 -1.002 RESID 358 (S): CB 63.879 63.879 62.912 0.967 RESID 358 (S): H 7.636 7.636 8.235 -0.599 RESID 359 (A): N 126.012 126.012 125.988 0.024 RESID 359 (A): HA 4.320 4.320 4.429 -0.109 RESID 359 (A): C 177.288 177.288 175.677 1.611 RESID 359 (A): CA 52.849 52.849 52.506 0.343 RESID 359 (A): CB 19.372 19.372 20.223 -0.851 RESID 359 (A): H 7.937 7.937 8.075 -0.138 RESID 360 (K): N 119.699 119.699 123.668 -3.969 RESID 360 (K): HA 4.751 4.751 4.622 0.129 RESID 360 (K): C 179.638 179.638 177.444 2.194 RESID 360 (K): CA 54.815 54.815 55.280 -0.465 RESID 360 (K): CB 33.127 33.127 34.680 -1.553 RESID 360 (K): H 8.523 8.523 8.352 0.171 RESID 361 (L): N 123.297 123.297 126.509 -3.212 RESID 361 (L): HA 3.828 3.828 3.912 -0.084 RESID 361 (L): C 178.714 178.714 178.368 0.346 RESID 361 (L): CA 58.321 58.321 58.297 0.024 RESID 361 (L): CB 40.240 40.240 41.905 -1.665 RESID 361 (L): H 8.383 8.383 8.694 -0.311 RESID 362 (Q): N 117.900 117.900 117.952 -0.052 RESID 362 (Q): HA 3.621 3.621 3.938 -0.317 RESID 362 (Q): C 176.370 176.370 178.161 -1.791 RESID 362 (Q): CA 58.547 58.547 58.857 -0.310 RESID 362 (Q): CB 29.442 29.442 27.977 1.465 RESID 362 (Q): H 8.766 8.766 8.373 0.393 RESID 363 (E): N 116.341 116.341 119.791 -3.450 RESID 363 (E): HA 4.201 4.201 4.342 -0.141 RESID 363 (E): C 180.135 180.135 179.021 1.114 RESID 363 (E): CA 59.669 59.669 58.490 1.179 RESID 363 (E): CB 29.870 29.870 28.835 1.035 RESID 363 (E): H 7.783 7.783 8.368 -0.585 RESID 364 (V): N 120.647 120.647 119.828 0.819 RESID 364 (V): HA 3.421 3.421 3.679 -0.258 RESID 364 (V): C 177.380 177.380 177.984 -0.604 RESID 364 (V): CA 65.433 65.433 65.914 -0.481 RESID 364 (V): CB 30.964 30.964 31.267 -0.303 RESID 364 (V): H 7.224 7.224 7.427 -0.203 RESID 365 (L): N 120.743 120.743 119.115 1.628 RESID 365 (L): HA 3.916 3.916 3.936 -0.020 RESID 365 (L): C 178.974 178.974 178.808 0.166 RESID 365 (L): CA 58.612 58.612 57.824 0.788 RESID 365 (L): CB 41.425 41.425 41.212 0.213 RESID 365 (L): H 7.517 7.517 7.378 0.139 RESID 366 (D): N 119.329 119.329 117.375 1.954 RESID 366 (D): HA 4.306 4.306 4.346 -0.040 RESID 366 (D): C 177.992 177.992 177.484 0.508 RESID 366 (D): CA 57.405 57.405 57.449 -0.044 RESID 366 (D): CB 40.265 40.265 40.971 -0.706 RESID 366 (D): H 8.805 8.805 7.823 0.982 RESID 367 (Y): N 121.643 121.643 119.110 2.533 RESID 367 (Y): HA 4.305 4.305 4.310 -0.005 RESID 367 (Y): C 177.701 177.701 177.134 0.567 RESID 367 (Y): CA 61.777 61.777 60.475 1.302 RESID 367 (Y): CB 38.801 38.801 38.881 -0.080 RESID 367 (Y): H 7.718 7.718 7.610 0.108 RESID 368 (L): N 118.414 118.414 118.660 -0.246 RESID 368 (L): HA 3.910 3.910 4.064 -0.154 RESID 368 (L): C 178.019 178.019 177.992 0.027 RESID 368 (L): CA 57.773 57.773 57.485 0.288 RESID 368 (L): CB 42.032 42.032 42.119 -0.087 RESID 368 (L): H 8.060 8.060 7.502 0.558 RESID 369 (T): N 106.606 106.606 110.459 -3.853 RESID 369 (T): HA 4.507 4.507 4.339 0.168 RESID 369 (T): C 176.576 176.576 173.916 2.660 RESID 369 (T): CA 63.245 63.245 62.537 0.708 RESID 369 (T): CB 70.517 70.517 69.842 0.675 RESID 369 (T): H 8.017 8.017 8.017 -0.000 RESID 370 (N): N 118.847 118.847 119.274 -0.427 RESID 370 (N): HA 4.846 4.846 4.946 -0.100 RESID 370 (N): C 176.455 176.455 174.741 1.714 RESID 370 (N): CA 53.944 53.944 52.367 1.577 RESID 370 (N): CB 39.718 39.718 41.428 -1.710 RESID 370 (N): H 8.149 8.149 8.325 -0.176 RESID 371 (S): N 116.888 116.888 117.222 -0.334 RESID 371 (S): HA 4.375 4.375 4.447 -0.072 RESID 371 (S): C 176.257 176.257 175.380 0.877 RESID 371 (S): CA 59.603 59.603 61.299 -1.696 RESID 371 (S): CB 63.792 63.792 63.715 0.077 RESID 371 (S): H 7.889 7.889 8.714 -0.825 RESID 372 (A): N 128.743 128.743 122.182 6.561 RESID 372 (A): HA 4.228 4.228 4.617 -0.389 RESID 372 (A): C 178.538 178.538 179.971 -1.433 RESID 372 (A): CA 54.491 54.491 54.372 0.119 RESID 372 (A): CB 18.772 18.772 18.704 0.068 RESID 372 (A): H 8.836 8.836 8.187 0.649 RESID 373 (S): N 110.751 110.751 114.511 -3.760 RESID 373 (S): HA 4.426 4.426 4.435 -0.009 RESID 373 (S): C 174.548 174.548 175.526 -0.978 RESID 373 (S): CA 59.415 59.415 60.182 -0.767 RESID 373 (S): CB 63.394 63.394 62.976 0.418 RESID 373 (S): H 8.069 8.069 8.346 -0.277 RESID 374 (L): N 122.012 122.012 121.692 0.320 RESID 374 (L): HA 4.465 4.465 4.577 -0.112 RESID 374 (L): C 175.716 175.716 176.296 -0.580 RESID 374 (L): CA 56.132 56.132 53.637 2.495 RESID 374 (L): CB 44.295 44.295 41.718 2.577 RESID 374 (L): H 7.547 7.547 7.936 -0.389 RESID 375 (Q): N 116.052 116.052 118.452 -2.400 RESID 375 (Q): HA 4.003 4.003 4.061 -0.058 RESID 375 (Q): C 175.498 175.498 176.873 -1.375 RESID 375 (Q): CA 56.434 56.434 58.373 -1.940 RESID 375 (Q): CB 27.948 27.948 28.151 -0.203 RESID 375 (Q): H 8.060 8.060 7.565 0.495 RESID 376 (M): N 117.691 117.691 116.080 1.611 RESID 376 (M): HA 4.283 4.283 4.640 -0.357 RESID 376 (M): C 175.843 175.843 176.324 -0.481 RESID 376 (M): CA 57.728 57.728 56.434 1.294 RESID 376 (M): CB 33.451 33.451 33.142 0.309 RESID 376 (M): H 8.211 8.211 8.061 0.150 RESID 377 (K): N 122.028 122.028 118.672 3.356 RESID 377 (K): HA 4.414 4.414 4.349 0.065 RESID 377 (K): C 177.837 177.837 176.662 1.175 RESID 377 (K): CA 58.052 58.052 56.572 1.480 RESID 377 (K): CB 34.994 34.994 32.360 2.634 RESID 377 (K): H 9.461 9.461 8.167 1.294 RESID 378 (S): N 115.056 115.056 116.711 -1.655 RESID 378 (S): HA 4.650 4.650 4.584 0.066 RESID 378 (S): C 172.026 172.026 173.301 -1.275 RESID 378 (S): CA 55.038 55.038 56.128 -1.090 RESID 378 (S): CB 62.908 62.908 63.816 -0.908 RESID 378 (S): H 10.101 10.101 7.610 2.491 RESID 379 (P): HA 5.043 5.043 4.247 0.796 RESID 379 (P): C 175.422 175.422 175.329 0.093 RESID 379 (P): CA 63.792 63.792 63.006 0.786 RESID 379 (P): CB 33.703 33.703 32.012 1.691 RESID 380 (A): N 121.498 121.498 122.912 -1.414 RESID 380 (A): HA 5.137 5.137 3.699 1.438 RESID 380 (A): C 177.313 177.313 175.592 1.721 RESID 380 (A): CA 50.661 50.661 49.944 0.717 RESID 380 (A): CB 22.118 22.118 21.954 0.164 RESID 380 (A): H 8.894 8.894 8.571 0.323 RESID 381 (I): N 120.470 120.470 123.808 -3.338 RESID 381 (I): HA 4.967 4.967 4.515 0.452 RESID 381 (I): C 175.314 175.314 175.280 0.034 RESID 381 (I): CA 61.056 61.056 60.298 0.758 RESID 381 (I): CB 41.364 41.364 39.764 1.600 RESID 381 (I): H 9.038 9.038 8.601 0.437 RESID 382 (T): N 123.297 123.297 123.502 -0.205 RESID 382 (T): HA 5.252 5.252 5.106 0.146 RESID 382 (T): C 172.289 172.289 172.723 -0.434 RESID 382 (T): CA 60.977 60.977 60.800 0.177 RESID 382 (T): CB 71.919 71.919 71.224 0.695 RESID 382 (T): H 9.363 9.363 8.942 0.421 RESID 383 (A): N 123.340 123.340 127.331 -3.991 RESID 383 (A): HA 4.935 4.935 4.879 0.056 RESID 383 (A): C 175.743 175.743 175.381 0.362 RESID 383 (A): CA 51.147 51.147 50.079 1.068 RESID 383 (A): CB 22.758 22.758 22.691 0.067 RESID 383 (A): H 8.896 8.896 9.201 -0.305 RESID 384 (T): N 118.815 118.815 118.356 0.459 RESID 384 (T): HA 4.892 4.892 5.242 -0.350 RESID 384 (T): C 174.098 174.098 173.806 0.292 RESID 384 (T): CA 62.310 62.310 62.496 -0.186 RESID 384 (T): CB 69.263 69.263 69.321 -0.058 RESID 384 (T): H 8.968 8.968 8.661 0.307 RESID 385 (L): N 128.711 128.711 127.898 0.813 RESID 385 (L): HA 4.791 4.791 4.778 0.013 RESID 385 (L): C 176.479 176.479 176.058 0.421 RESID 385 (L): CA 53.944 53.944 53.425 0.519 RESID 385 (L): CB 44.966 44.966 43.965 1.001 RESID 385 (L): H 8.667 8.667 9.165 -0.498 RESID 386 (E): N 124.470 124.470 126.098 -1.628 RESID 386 (E): HA 3.936 3.936 3.950 -0.014 RESID 386 (E): C 176.878 176.878 176.126 0.752 RESID 386 (E): CA 57.226 57.226 56.772 0.454 RESID 386 (E): CB 27.735 27.735 28.403 -0.668 RESID 386 (E): H 9.547 9.547 9.320 0.227 RESID 387 (G): N 104.068 104.068 103.183 0.885 RESID 387 (G): C 173.993 173.993 173.902 0.091 RESID 387 (G): CA 45.596 45.596 45.167 0.429 RESID 387 (G): H 8.578 8.578 8.299 0.279 RESID 388 (K): N 120.422 120.422 121.664 -1.242 RESID 388 (K): HA 4.701 4.701 4.488 0.213 RESID 388 (K): C 175.054 175.054 175.314 -0.260 RESID 388 (K): CA 54.491 54.491 55.061 -0.570 RESID 388 (K): CB 34.968 34.968 33.976 0.992 RESID 388 (K): H 7.826 7.826 7.785 0.041 RESID 389 (N): N 122.606 122.606 121.471 1.135 RESID 389 (N): HA 4.895 4.895 5.046 -0.151 RESID 389 (N): C 174.905 174.905 174.782 0.123 RESID 389 (N): CA 53.944 53.944 53.257 0.687 RESID 389 (N): CB 39.229 39.229 38.949 0.280 RESID 389 (N): H 8.827 8.827 8.709 0.118 RESID 390 (R): N 125.867 125.867 126.371 -0.504 RESID 390 (R): HA 4.756 4.756 4.657 0.099 RESID 390 (R): C 175.224 175.224 174.989 0.235 RESID 390 (R): CA 54.491 54.491 54.737 -0.246 RESID 390 (R): CB 32.973 32.973 33.169 -0.196 RESID 390 (R): H 9.220 9.220 9.156 0.064 RESID 391 (T): N 122.574 122.574 121.497 1.077 RESID 391 (T): HA 4.289 4.289 4.473 -0.184 RESID 391 (T): C 174.010 174.010 174.960 -0.950 RESID 391 (T): CA 63.509 63.509 62.091 1.418 RESID 391 (T): CB 68.716 68.716 69.309 -0.593 RESID 391 (T): H 8.940 8.940 8.789 0.151 RESID 392 (L): N 128.647 128.647 125.100 3.547 RESID 392 (L): HA 4.339 4.339 4.738 -0.399 RESID 392 (L): C 176.670 176.670 176.358 0.312 RESID 392 (L): CA 56.132 56.132 55.251 0.881 RESID 392 (L): CB 42.678 42.678 42.451 0.227 RESID 392 (L): H 9.096 9.096 7.992 1.104 RESID 393 (Y): N 113.514 113.514 120.114 -6.600 RESID 393 (Y): HA 4.618 4.618 4.207 0.411 RESID 393 (Y): C 173.455 173.455 175.015 -1.560 RESID 393 (Y): CA 59.415 59.415 61.192 -1.777 RESID 393 (Y): CB 41.384 41.384 39.690 1.694 RESID 393 (Y): H 7.562 7.562 7.503 0.059 RESID 402 (E): N 128.181 128.181 119.414 8.767 RESID 402 (E): H 8.645 8.645 8.553 0.092 RESID 403 (R): N 117.080 117.080 119.972 -2.892 RESID 403 (R): HA 4.302 4.302 4.308 -0.006 RESID 403 (R): CA 58.321 58.321 55.844 2.477 RESID 403 (R): CB 31.165 31.165 29.641 1.524 RESID 403 (R): H 8.278 8.278 8.117 0.161 RESID 404 (T): N 108.390 108.390 113.343 -4.953 RESID 404 (T): HA 4.932 4.932 4.500 0.432 RESID 404 (T): H 8.301 8.301 7.870 0.431 RESID 405 (R): N 126.639 126.639 120.177 6.462 RESID 405 (R): H 8.549 8.549 8.308 0.241 RESID 406 (P): HA 4.431 4.431 4.625 -0.194 RESID 406 (P): C 178.434 178.434 177.210 1.224 RESID 406 (P): CA 65.980 65.980 63.936 2.044 RESID 406 (P): CB 31.348 31.348 32.391 -1.043 RESID 407 (N): N 114.574 114.574 119.295 -4.721 RESID 407 (N): HA 4.390 4.390 4.469 -0.079 RESID 407 (N): C 177.863 177.863 177.261 0.602 RESID 407 (N): CA 55.308 55.308 56.348 -1.040 RESID 407 (N): CB 37.530 37.530 37.769 -0.239 RESID 407 (N): H 8.481 8.481 8.900 -0.419 RESID 408 (L): N 115.667 115.667 115.091 0.576 RESID 408 (L): HA 3.861 3.861 4.200 -0.339 RESID 408 (L): C 177.708 177.708 177.705 0.003 RESID 408 (L): CA 57.667 57.667 57.166 0.501 RESID 408 (L): CB 41.706 41.706 40.661 1.045 RESID 408 (L): H 8.022 8.022 8.003 0.019 RESID 409 (S): N 109.209 109.209 113.517 -4.308 RESID 409 (S): HA 4.588 4.588 4.479 0.109 RESID 409 (S): C 173.870 173.870 174.604 -0.734 RESID 409 (S): CA 58.321 58.321 59.683 -1.362 RESID 409 (S): CB 63.855 63.855 63.359 0.496 RESID 409 (S): H 7.232 7.232 7.526 -0.294 RESID 410 (K): N 122.735 122.735 120.894 1.841 RESID 410 (K): HA 4.609 4.609 4.580 0.029 RESID 410 (K): C 175.946 175.946 175.939 0.007 RESID 410 (K): CA 55.463 55.463 54.524 0.939 RESID 410 (K): CB 34.422 34.422 33.655 0.767 RESID 410 (K): H 7.543 7.543 7.472 0.071 RESID 411 (T): N 110.944 110.944 111.206 -0.262 RESID 411 (T): HA 5.003 5.003 4.858 0.145 RESID 411 (T): C 176.038 176.038 176.337 -0.299 RESID 411 (T): CA 60.221 60.221 60.901 -0.680 RESID 411 (T): CB 70.956 70.956 70.585 0.371 RESID 411 (T): H 8.980 8.980 8.081 0.899 RESID 412 (L): N 118.076 118.076 121.171 -3.095 RESID 412 (L): HA 3.961 3.961 4.028 -0.067 RESID 412 (L): C 179.227 179.227 178.850 0.377 RESID 412 (L): CA 58.321 58.321 58.682 -0.361 RESID 412 (L): CB 39.914 39.914 41.645 -1.731 RESID 412 (L): H 8.434 8.434 8.963 -0.529 RESID 413 (K): N 116.373 116.373 119.262 -2.889 RESID 413 (K): HA 4.285 4.285 4.090 0.195 RESID 413 (K): C 181.338 181.338 179.445 1.893 RESID 413 (K): CA 58.868 58.868 58.836 0.032 RESID 413 (K): CB 32.606 32.606 31.706 0.900 RESID 413 (K): H 8.171 8.171 7.569 0.602 RESID 414 (E): N 123.731 123.731 119.546 4.185 RESID 414 (E): HA 4.072 4.072 4.091 -0.019 RESID 414 (E): C 179.202 179.202 179.139 0.063 RESID 414 (E): CA 58.868 58.868 58.883 -0.014 RESID 414 (E): CB 29.566 29.566 29.074 0.492 RESID 414 (E): H 8.326 8.326 8.349 -0.023 RESID 415 (L): N 119.008 119.008 117.438 1.570 RESID 415 (L): HA 4.218 4.218 4.204 0.014 RESID 415 (L): C 176.505 176.505 177.180 -0.675 RESID 415 (L): CA 55.822 55.822 55.050 0.772 RESID 415 (L): CB 43.012 43.012 41.935 1.077 RESID 415 (L): H 7.993 7.993 7.441 0.552 RESID 416 (G): N 105.578 105.578 106.385 -0.807 RESID 416 (G): C 174.505 174.505 174.483 0.022 RESID 416 (G): CA 45.191 45.191 45.047 0.144 RESID 416 (G): H 7.880 7.880 7.760 0.120 RESID 417 (L): N 119.201 119.201 120.669 -1.468 RESID 417 (L): HA 4.599 4.599 4.939 -0.340 RESID 417 (L): C 176.208 176.208 176.229 -0.021 RESID 417 (L): CA 54.815 54.815 54.065 0.750 RESID 417 (L): CB 41.867 41.867 43.004 -1.137 RESID 417 (L): H 7.466 7.466 7.666 -0.200 RESID 418 (V): N 112.871 112.871 121.165 -8.294 RESID 418 (V): HA 4.782 4.782 4.575 0.207 RESID 418 (V): C 174.804 174.804 174.614 0.190 RESID 418 (V): CA 59.070 59.070 58.988 0.082 RESID 418 (V): CB 35.557 35.557 36.114 -0.557 RESID 418 (V): H 8.003 8.003 8.905 -0.902 RESID 419 (D): N 119.972 119.972 121.715 -1.743 RESID 419 (D): HA 3.593 3.593 4.698 -1.105 RESID 419 (D): C 177.545 177.545 176.850 0.695 RESID 419 (D): CA 56.419 56.419 55.055 1.364 RESID 419 (D): CB 42.035 42.035 40.654 1.381 RESID 419 (D): H 8.250 8.250 8.617 -0.367 RESID 420 (G): N 116.020 116.020 112.372 3.648 RESID 420 (G): C 173.763 173.763 173.869 -0.106 RESID 420 (G): CA 45.354 45.354 44.627 0.727 RESID 420 (G): H 8.704 8.704 8.859 -0.155 RESID 421 (Q): N 121.514 121.514 120.787 0.727 RESID 421 (Q): HA 4.048 4.048 4.197 -0.149 RESID 421 (Q): C 175.023 175.023 174.801 0.222 RESID 421 (Q): CA 56.709 56.709 56.071 0.638 RESID 421 (Q): CB 29.511 29.511 29.884 -0.373 RESID 421 (Q): H 7.867 7.867 7.540 0.327 RESID 422 (E): N 123.859 123.859 123.757 0.102 RESID 422 (E): HA 5.186 5.186 4.913 0.273 RESID 422 (E): C 176.877 176.877 175.875 1.002 RESID 422 (E): CA 55.786 55.786 55.699 0.087 RESID 422 (E): CB 31.509 31.509 30.382 1.127 RESID 422 (E): H 8.568 8.568 8.612 -0.044 RESID 423 (L): N 125.867 125.867 127.237 -1.370 RESID 423 (L): HA 5.080 5.080 4.561 0.519 RESID 423 (L): C 174.470 174.470 174.549 -0.079 RESID 423 (L): CA 53.686 53.686 53.497 0.189 RESID 423 (L): CB 44.966 44.966 45.229 -0.263 RESID 423 (L): H 9.313 9.313 9.140 0.173 RESID 424 (A): N 126.044 126.044 129.317 -3.273 RESID 424 (A): HA 5.206 5.206 4.862 0.344 RESID 424 (A): C 176.786 176.786 175.500 1.286 RESID 424 (A): CA 51.049 51.049 50.351 0.698 RESID 424 (A): CB 20.453 20.453 20.346 0.107 RESID 424 (A): H 8.918 8.918 9.192 -0.274 RESID 425 (V): N 124.759 124.759 125.313 -0.554 RESID 425 (V): HA 5.344 5.344 5.179 0.165 RESID 425 (V): C 173.757 173.757 174.417 -0.660 RESID 425 (V): CA 60.886 60.886 60.267 0.619 RESID 425 (V): CB 34.908 34.908 33.596 1.312 RESID 425 (V): H 9.357 9.357 8.926 0.431 RESID 426 (A): N 129.353 129.353 129.971 -0.618 RESID 426 (A): HA 5.045 5.045 4.802 0.243 RESID 426 (A): C 175.938 175.938 175.256 0.682 RESID 426 (A): CA 50.133 50.133 49.928 0.205 RESID 426 (A): CB 22.758 22.758 22.852 -0.094 RESID 426 (A): H 8.502 8.502 9.023 -0.521 RESID 427 (D): N 120.165 120.165 121.693 -1.528 RESID 427 (D): HA 5.100 5.100 4.930 0.170 RESID 427 (D): C 176.669 176.669 176.169 0.500 RESID 427 (D): CA 54.491 54.491 53.564 0.927 RESID 427 (D): CB 46.891 46.891 44.222 2.669 RESID 427 (D): H 8.906 8.906 8.541 0.365 RESID 428 (V): N 119.201 119.201 116.454 2.747 RESID 428 (V): HA 4.153 4.153 4.091 0.062 RESID 428 (V): C 177.085 177.085 176.822 0.263 RESID 428 (V): CA 63.992 63.992 64.505 -0.513 RESID 428 (V): CB 31.772 31.772 31.766 0.006 RESID 428 (V): H 8.114 8.114 8.633 -0.519 RESID 429 (T): N 110.173 110.173 109.908 0.265 RESID 429 (T): HA 4.235 4.235 4.437 -0.202 RESID 429 (T): C 174.905 174.905 174.369 0.536 RESID 429 (T): CA 63.533 63.533 62.838 0.695 RESID 429 (T): CB 70.613 70.613 69.076 1.538 RESID 429 (T): H 7.899 7.899 7.911 -0.012 RESID 430 (T): N 116.438 116.438 117.031 -0.593 RESID 430 (T): HA 5.132 5.132 4.673 0.459 RESID 430 (T): C 173.160 173.160 172.874 0.286 RESID 430 (T): CA 57.863 57.863 59.255 -1.392 RESID 430 (T): CB 71.050 71.050 70.751 0.299 RESID 430 (T): H 7.810 7.810 7.274 0.536 RESID 431 (P): HA 4.582 4.582 4.355 0.227 RESID 431 (P): CA 64.086 64.086 63.594 0.492 RESID 431 (P): CB 31.995 31.995 32.142 -0.147 RESID 432 (Q): N 117.241 117.241 118.221 -0.980 RESID 432 (Q): HA 4.618 4.618 4.401 0.217 RESID 432 (Q): C 175.653 175.653 175.292 0.361 RESID 432 (Q): CA 54.491 54.491 55.634 -1.143 RESID 432 (Q): CB 30.799 30.799 29.614 1.185 RESID 432 (Q): H 7.786 7.786 7.898 -0.112 RESID 433 (T): N 119.651 119.651 117.214 2.437 RESID 433 (T): HA 4.440 4.440 4.776 -0.336 RESID 433 (T): C 173.939 173.939 174.417 -0.478 RESID 433 (T): CA 63.792 63.792 61.622 2.170 RESID 433 (T): CB 70.357 70.357 69.649 0.708 RESID 433 (T): H 8.460 8.460 8.258 0.202 RESID 434 (V): N 128.068 128.068 121.913 6.155 RESID 434 (V): HA 4.153 4.153 4.648 -0.495 RESID 434 (V): C 174.083 174.083 174.528 -0.445 RESID 434 (V): CA 61.827 61.827 60.627 1.200 RESID 434 (V): CB 33.937 33.937 33.728 0.208 RESID 434 (V): H 9.275 9.275 9.200 0.075 RESID 435 (L): N 125.755 125.755 124.447 1.308 RESID 435 (L): HA 5.304 5.304 5.210 0.094 RESID 435 (L): C 176.455 176.455 176.500 -0.045 RESID 435 (L): CA 53.396 53.396 54.030 -0.634 RESID 435 (L): CB 44.023 44.023 43.011 1.012 RESID 435 (L): H 8.169 8.169 8.604 -0.435 RESID 436 (F): N 120.743 120.743 123.457 -2.714 RESID 436 (F): HA 5.314 5.314 5.613 -0.299 RESID 436 (F): C 174.788 174.788 175.136 -0.348 RESID 436 (F): CA 56.327 56.327 55.584 0.743 RESID 436 (F): CB 43.330 43.330 43.175 0.155 RESID 436 (F): H 9.222 9.222 9.624 -0.402 RESID 437 (K): N 123.120 123.120 121.910 1.210 RESID 437 (K): HA 4.708 4.708 5.211 -0.503 RESID 437 (K): C 174.606 174.606 174.956 -0.350 RESID 437 (K): CA 55.139 55.139 55.151 -0.012 RESID 437 (K): CB 34.269 34.269 35.086 -0.816 RESID 437 (K): H 8.908 8.908 9.174 -0.266 RESID 438 (L): N 128.422 128.422 127.213 1.209 RESID 438 (L): HA 4.480 4.480 4.860 -0.380 RESID 438 (L): C 175.327 175.327 174.598 0.729 RESID 438 (L): CA 55.139 55.139 53.633 1.506 RESID 438 (L): CB 43.976 43.976 43.953 0.023 RESID 438 (L): H 8.755 8.755 8.580 0.175 RESID 439 (H): N 123.859 123.859 126.748 -2.889 RESID 439 (H): HA 5.180 5.180 4.846 0.334 RESID 439 (H): C 174.297 174.297 173.628 0.669 RESID 439 (H): CA 53.396 53.396 54.222 -0.826 RESID 439 (H): CB 30.786 30.786 32.728 -1.942 RESID 439 (H): H 8.891 8.891 9.244 -0.353 RESID 440 (F): N 123.544 123.544 123.637 -0.093 RESID 440 (F): HA 6.231 6.231 5.843 0.388 RESID 440 (F): C 178.229 178.229 176.626 1.603 RESID 440 (F): CA 53.690 53.690 57.337 -3.647 RESID 440 (F): CB 39.477 39.477 40.455 -0.978 RESID 440 (F): H 8.896 8.896 8.852 0.044 RESID 441 (T): N 114.382 114.382 119.029 -4.647 RESID 441 (T): HA 4.617 4.617 4.692 -0.075 RESID 441 (T): C 173.867 173.867 173.949 -0.082 RESID 441 (T): CA 61.327 61.327 60.906 0.421 RESID 441 (T): CB 69.561 69.561 69.842 -0.281 RESID 441 (T): H 7.973 7.973 8.988 -1.015 N HA C CA CB H RESID 348 (Q): 1.461 -0.080 -0.613 0.015 0.829 0.102 RESID 349 (L): 5.479 -0.104 0.516 0.079 0.781 0.825 RESID 350 (P): ----- -0.253 0.918 0.460 -0.183 ----- RESID 351 (Q): -0.735 0.161 1.455 1.442 0.028 -0.102 RESID 352 (N): 0.848 -0.189 0.532 2.071 0.074 0.319 RESID 353 (I): 3.212 -0.168 -0.351 0.585 -0.612 -0.218 RESID 354 (Q): -0.212 0.044 -0.482 0.034 -0.664 -0.297 RESID 355 (F): -1.639 -0.177 0.026 0.524 1.992 -0.789 RESID 356 (S): -2.045 -0.301 0.547 0.402 0.047 0.032 RESID 357 (P): ----- -0.318 -1.563 -0.278 -0.361 ----- RESID 358 (S): -4.712 -0.087 -0.600 -1.002 0.967 -0.599 RESID 359 (A): 0.024 -0.109 1.611 0.343 -0.851 -0.138 RESID 360 (K): -3.969 0.129 2.194 -0.465 -1.553 0.171 RESID 361 (L): -3.212 -0.084 0.346 0.024 -1.665 -0.311 RESID 362 (Q): -0.052 -0.317 -1.791 -0.310 1.465 0.393 RESID 363 (E): -3.450 -0.141 1.114 1.179 1.035 -0.585 RESID 364 (V): 0.819 -0.258 -0.604 -0.481 -0.303 -0.203 RESID 365 (L): 1.628 -0.020 0.166 0.788 0.213 0.139 RESID 366 (D): 1.954 -0.040 0.508 -0.044 -0.706 0.982 RESID 367 (Y): 2.533 -0.005 0.567 1.302 -0.080 0.108 RESID 368 (L): -0.246 -0.154 0.027 0.288 -0.087 0.558 RESID 369 (T): -3.853 0.168 2.660 0.708 0.675 -0.000 RESID 370 (N): -0.427 -0.100 1.714 1.577 -1.710 -0.176 RESID 371 (S): -0.334 -0.072 0.877 -1.696 0.077 -0.825 RESID 372 (A): 6.561 -0.389 -1.433 0.119 0.068 0.649 RESID 373 (S): -3.760 -0.009 -0.978 -0.767 0.418 -0.277 RESID 374 (L): 0.320 -0.112 -0.580 2.495 2.577 -0.389 RESID 375 (Q): -2.400 -0.058 -1.375 -1.940 -0.203 0.495 RESID 376 (M): 1.611 -0.357 -0.481 1.294 0.309 0.150 RESID 377 (K): 3.356 0.065 1.175 1.480 2.634 1.294 RESID 378 (S): -1.655 0.066 -1.275 -1.090 -0.908 2.491 RESID 379 (P): ----- 0.796 0.093 0.786 1.691 ----- RESID 380 (A): -1.414 1.438 1.721 0.717 0.164 0.323 RESID 381 (I): -3.338 0.452 0.034 0.758 1.600 0.437 RESID 382 (T): -0.205 0.146 -0.434 0.177 0.695 0.421 RESID 383 (A): -3.991 0.056 0.362 1.068 0.067 -0.305 RESID 384 (T): 0.459 -0.350 0.292 -0.186 -0.058 0.307 RESID 385 (L): 0.813 0.013 0.421 0.519 1.001 -0.498 RESID 386 (E): -1.628 -0.014 0.752 0.454 -0.668 0.227 RESID 387 (G): 0.885 ----- 0.091 0.429 ----- 0.279 RESID 388 (K): -1.242 0.213 -0.260 -0.570 0.992 0.041 RESID 389 (N): 1.135 -0.151 0.123 0.687 0.280 0.118 RESID 390 (R): -0.504 0.099 0.235 -0.246 -0.196 0.064 RESID 391 (T): 1.077 -0.184 -0.950 1.418 -0.593 0.151 RESID 392 (L): 3.547 -0.399 0.312 0.881 0.227 1.104 RESID 393 (Y): -6.600 0.411 -1.560 -1.777 1.694 0.059 RESID 402 (E): 8.767 ----- ----- ----- ----- 0.092 RESID 403 (R): -2.892 -0.006 ----- 2.477 1.524 0.161 RESID 404 (T): -4.953 0.432 ----- ----- ----- 0.431 RESID 405 (R): 6.462 ----- ----- ----- ----- 0.241 RESID 406 (P): ----- -0.194 1.224 2.044 -1.043 ----- RESID 407 (N): -4.721 -0.079 0.602 -1.040 -0.239 -0.419 RESID 408 (L): 0.576 -0.339 0.003 0.501 1.045 0.019 RESID 409 (S): -4.308 0.109 -0.734 -1.362 0.496 -0.294 RESID 410 (K): 1.841 0.029 0.007 0.939 0.767 0.071 RESID 411 (T): -0.262 0.145 -0.299 -0.680 0.371 0.899 RESID 412 (L): -3.095 -0.067 0.377 -0.361 -1.731 -0.529 RESID 413 (K): -2.889 0.195 1.893 0.032 0.900 0.602 RESID 414 (E): 4.185 -0.019 0.063 -0.014 0.492 -0.023 RESID 415 (L): 1.570 0.014 -0.675 0.772 1.077 0.552 RESID 416 (G): -0.807 ----- 0.022 0.144 ----- 0.120 RESID 417 (L): -1.468 -0.340 -0.021 0.750 -1.137 -0.200 RESID 418 (V): -8.294 0.207 0.190 0.082 -0.557 -0.902 RESID 419 (D): -1.743 -1.105 0.695 1.364 1.381 -0.367 RESID 420 (G): 3.648 ----- -0.106 0.727 ----- -0.155 RESID 421 (Q): 0.727 -0.149 0.222 0.638 -0.373 0.327 RESID 422 (E): 0.102 0.273 1.002 0.087 1.127 -0.044 RESID 423 (L): -1.370 0.519 -0.079 0.189 -0.263 0.173 RESID 424 (A): -3.273 0.344 1.286 0.698 0.107 -0.274 RESID 425 (V): -0.554 0.165 -0.660 0.619 1.312 0.431 RESID 426 (A): -0.618 0.243 0.682 0.205 -0.094 -0.521 RESID 427 (D): -1.528 0.170 0.500 0.927 2.669 0.365 RESID 428 (V): 2.747 0.062 0.263 -0.513 0.006 -0.519 RESID 429 (T): 0.265 -0.202 0.536 0.695 1.538 -0.012 RESID 430 (T): -0.593 0.459 0.286 -1.392 0.299 0.536 RESID 431 (P): ----- 0.227 ----- 0.492 -0.147 ----- RESID 432 (Q): -0.980 0.217 0.361 -1.143 1.185 -0.112 RESID 433 (T): 2.437 -0.336 -0.478 2.170 0.708 0.202 RESID 434 (V): 6.155 -0.495 -0.445 1.200 0.208 0.075 RESID 435 (L): 1.308 0.094 -0.045 -0.634 1.012 -0.435 RESID 436 (F): -2.714 -0.299 -0.348 0.743 0.155 -0.402 RESID 437 (K): 1.210 -0.503 -0.350 -0.012 -0.816 -0.266 RESID 438 (L): 1.209 -0.380 0.729 1.506 0.023 0.175 RESID 439 (H): -2.889 0.334 0.669 -0.826 -1.942 -0.353 RESID 440 (F): -0.093 0.388 1.603 -3.647 -0.978 0.044 RESID 441 (T): -4.647 -0.075 -0.082 0.421 -0.281 -1.015 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 81 Average Difference: 0.313 +/- 3.037 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 88 Average Difference: -0.016 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 82 Average Difference: -0.179 +/- 0.865 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 84 Average Difference: -0.279 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.020 ppm Count: 81 Average Difference: -0.230 +/- 1.000 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 81 Average Difference: -0.064 +/- 0.521 ppm