For BMRB entry 17783: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 121.658 0.225 RESID 324 (R): HA 4.344 4.344 4.753 -0.409 RESID 324 (R): C 176.887 176.887 176.862 0.025 RESID 324 (R): CA 56.505 56.505 56.428 0.077 RESID 324 (R): CB 30.734 30.734 28.947 1.787 RESID 324 (R): H 8.373 8.373 8.537 -0.164 RESID 325 (G): N 111.231 111.231 108.467 2.764 RESID 325 (G): C 174.037 174.037 173.632 0.405 RESID 325 (G): CA 45.228 45.228 44.806 0.422 RESID 325 (G): H 8.683 8.683 8.542 0.141 RESID 326 (S): N 115.541 115.541 115.882 -0.341 RESID 326 (S): HA 4.377 4.377 4.620 -0.243 RESID 326 (S): C 174.454 174.454 172.742 1.712 RESID 326 (S): CA 58.315 58.315 58.955 -0.639 RESID 326 (S): CB 63.902 63.902 62.984 0.918 RESID 326 (S): H 8.237 8.237 8.625 -0.388 RESID 332 (H): HA 4.580 4.580 4.410 0.170 RESID 332 (H): C 175.292 175.292 176.236 -0.944 RESID 332 (H): CA 55.946 55.946 54.662 1.284 RESID 332 (H): CB 30.123 30.123 28.728 1.395 RESID 333 (G): N 110.527 110.527 109.655 0.872 RESID 333 (G): C 174.126 174.126 174.755 -0.629 RESID 333 (G): CA 45.327 45.327 45.608 -0.281 RESID 333 (G): H 8.540 8.540 7.777 0.763 RESID 334 (S): N 115.752 115.752 114.525 1.227 RESID 334 (S): HA 4.436 4.436 4.385 0.051 RESID 334 (S): C 174.538 174.538 173.856 0.682 RESID 334 (S): CA 58.486 58.486 58.362 0.124 RESID 334 (S): CB 63.927 63.927 64.480 -0.553 RESID 334 (S): H 8.356 8.356 7.737 0.619 RESID 335 (N): N 120.410 120.410 117.239 3.171 RESID 335 (N): HA 4.729 4.729 4.670 0.059 RESID 335 (N): C 175.116 175.116 173.545 1.571 RESID 335 (N): CA 53.386 53.386 53.945 -0.559 RESID 335 (N): CB 38.668 38.668 38.973 -0.305 RESID 335 (N): H 8.575 8.575 8.491 0.084 RESID 336 (N): N 119.094 119.094 120.544 -1.450 RESID 336 (N): HA 4.729 4.729 4.635 0.094 RESID 336 (N): C 175.395 175.395 174.458 0.937 RESID 336 (N): CA 53.385 53.385 54.297 -0.912 RESID 336 (N): CB 38.669 38.669 38.033 0.636 RESID 336 (N): H 8.447 8.447 8.457 -0.010 RESID 337 (N): N 118.915 118.915 121.586 -2.671 RESID 337 (N): HA 4.534 4.534 4.761 -0.227 RESID 337 (N): C 176.390 176.390 175.629 0.761 RESID 337 (N): CA 53.991 53.991 53.474 0.517 RESID 337 (N): CB 38.621 38.621 40.737 -2.116 RESID 337 (N): H 8.446 8.446 8.359 0.087 RESID 338 (G): N 108.851 108.851 109.544 -0.693 RESID 338 (G): C 175.459 175.459 175.189 0.270 RESID 338 (G): CA 46.752 46.752 46.530 0.222 RESID 338 (G): H 8.454 8.454 8.763 -0.309 RESID 339 (S): N 116.218 116.218 114.684 1.534 RESID 339 (S): HA 4.229 4.229 4.301 -0.072 RESID 339 (S): C 175.869 175.869 175.687 0.182 RESID 339 (S): CA 59.759 59.759 59.569 0.190 RESID 339 (S): CB 62.973 62.973 62.216 0.757 RESID 339 (S): H 8.170 8.170 8.308 -0.138 RESID 340 (L): N 121.515 121.515 120.909 0.606 RESID 340 (L): HA 4.002 4.002 4.267 -0.265 RESID 340 (L): C 178.399 178.399 178.242 0.157 RESID 340 (L): CA 57.151 57.151 57.052 0.099 RESID 340 (L): CB 42.076 42.076 41.820 0.256 RESID 340 (L): H 7.790 7.790 7.820 -0.030 RESID 341 (K): N 117.145 117.145 114.792 2.353 RESID 341 (K): HA 3.808 3.808 3.978 -0.170 RESID 341 (K): C 176.960 176.960 176.884 0.076 RESID 341 (K): CA 59.192 59.192 57.623 1.569 RESID 341 (K): CB 32.793 32.793 31.082 1.711 RESID 341 (K): H 7.893 7.893 8.119 -0.226 RESID 342 (S): N 110.377 110.377 114.657 -4.280 RESID 342 (S): HA 4.369 4.369 4.389 -0.020 RESID 342 (S): C 173.735 173.735 173.536 0.199 RESID 342 (S): CA 58.141 58.141 58.368 -0.228 RESID 342 (S): CB 63.900 63.900 63.246 0.654 RESID 342 (S): H 7.546 7.546 7.881 -0.335 RESID 343 (A): N 125.662 125.662 122.645 3.017 RESID 343 (A): HA 4.362 4.362 4.618 -0.256 RESID 343 (A): C 174.051 174.051 174.504 -0.453 RESID 343 (A): CA 50.572 50.572 49.924 0.648 RESID 343 (A): CB 18.134 18.134 20.223 -2.089 RESID 343 (A): H 6.852 6.852 7.240 -0.388 RESID 344 (P): HA 4.238 4.238 4.435 -0.197 RESID 344 (P): C 178.184 178.184 176.558 1.626 RESID 344 (P): CA 63.082 63.082 62.631 0.451 RESID 344 (P): CB 31.604 31.604 31.359 0.245 RESID 345 (S): N 118.662 118.662 120.460 -1.798 RESID 345 (S): HA 3.825 3.825 4.168 -0.343 RESID 345 (S): C 174.231 174.231 175.314 -1.083 RESID 345 (S): CA 60.892 60.892 59.658 1.234 RESID 345 (S): CB 63.223 63.223 63.065 0.158 RESID 345 (S): H 8.566 8.566 8.357 0.209 RESID 346 (S): N 111.938 111.938 116.634 -4.696 RESID 346 (S): HA 4.383 4.383 4.399 -0.016 RESID 346 (S): C 175.152 175.152 174.611 0.541 RESID 346 (S): CA 58.247 58.247 60.604 -2.357 RESID 346 (S): CB 63.958 63.958 63.267 0.691 RESID 346 (S): H 7.675 7.675 8.357 -0.682 RESID 347 (H): N 122.882 122.882 119.412 3.470 RESID 347 (H): HA 4.850 4.850 5.419 -0.569 RESID 347 (H): C 173.574 173.574 175.202 -1.628 RESID 347 (H): CA 56.075 56.075 55.368 0.707 RESID 347 (H): CB 31.848 31.848 30.816 1.032 RESID 347 (H): H 7.628 7.628 7.213 0.415 RESID 348 (Y): N 117.921 117.921 122.900 -4.979 RESID 348 (Y): HA 4.989 4.989 4.702 0.287 RESID 348 (Y): C 174.086 174.086 174.649 -0.563 RESID 348 (Y): CA 58.187 58.187 57.590 0.597 RESID 348 (Y): CB 43.834 43.834 42.334 1.500 RESID 348 (Y): H 9.606 9.606 8.872 0.734 RESID 349 (T): N 115.914 115.914 115.216 0.698 RESID 349 (T): HA 5.027 5.027 4.866 0.161 RESID 349 (T): C 172.904 172.904 173.448 -0.544 RESID 349 (T): CA 58.835 58.835 61.899 -3.064 RESID 349 (T): CB 70.587 70.587 70.162 0.425 RESID 349 (T): H 8.974 8.974 8.406 0.568 RESID 350 (L): N 123.392 123.392 125.700 -2.308 RESID 350 (L): HA 4.989 4.989 4.234 0.755 RESID 350 (L): C 176.111 176.111 176.691 -0.580 RESID 350 (L): CA 53.098 53.098 54.976 -1.878 RESID 350 (L): CB 44.870 44.870 42.704 2.166 RESID 350 (L): H 8.249 8.249 8.535 -0.286 RESID 351 (Q): N 122.797 122.797 116.315 6.482 RESID 351 (Q): HA 4.553 4.553 4.606 -0.053 RESID 351 (Q): C 175.435 175.435 176.015 -0.580 RESID 351 (Q): CA 55.943 55.943 54.870 1.073 RESID 351 (Q): CB 27.231 27.231 31.486 -4.255 RESID 351 (Q): H 8.915 8.915 7.903 1.012 RESID 352 (L): N 125.239 125.239 125.537 -0.298 RESID 352 (L): HA 4.367 4.367 4.417 -0.050 RESID 352 (L): C 177.250 177.250 176.815 0.435 RESID 352 (L): CA 56.101 56.101 57.127 -1.026 RESID 352 (L): CB 43.100 43.100 43.046 0.054 RESID 352 (L): H 8.920 8.920 8.404 0.516 RESID 353 (S): N 106.816 106.816 108.446 -1.630 RESID 353 (S): HA 4.493 4.493 4.527 -0.034 RESID 353 (S): C 171.831 171.831 172.086 -0.255 RESID 353 (S): CA 57.160 57.160 57.526 -0.366 RESID 353 (S): CB 64.360 64.360 63.956 0.404 RESID 353 (S): H 7.548 7.548 8.168 -0.620 RESID 354 (S): N 113.518 113.518 114.500 -0.982 RESID 354 (S): HA 5.026 5.026 4.323 0.703 RESID 354 (S): C 172.512 172.512 171.952 0.560 RESID 354 (S): CA 57.285 57.285 57.424 -0.139 RESID 354 (S): CB 65.347 65.347 65.491 -0.144 RESID 354 (S): H 8.127 8.127 8.175 -0.048 RESID 355 (S): N 114.624 114.624 113.778 0.846 RESID 355 (S): HA 4.106 4.106 4.346 -0.240 RESID 355 (S): C 171.639 171.639 171.932 -0.293 RESID 355 (S): CA 57.276 57.276 57.361 -0.085 RESID 355 (S): CB 64.539 64.539 64.390 0.149 RESID 355 (S): H 8.616 8.616 6.659 1.957 RESID 356 (S): N 116.467 116.467 115.708 0.759 RESID 356 (S): HA 4.241 4.241 4.926 -0.684 RESID 356 (S): C 173.820 173.820 172.937 0.883 RESID 356 (S): CA 59.074 59.074 57.990 1.084 RESID 356 (S): CB 63.741 63.741 63.405 0.336 RESID 356 (S): H 8.132 8.132 8.423 -0.291 RESID 357 (N): N 122.206 122.206 119.031 3.175 RESID 357 (N): HA 4.921 4.921 5.035 -0.114 RESID 357 (N): C 172.965 172.965 173.972 -1.007 RESID 357 (N): CA 52.447 52.447 53.378 -0.931 RESID 357 (N): CB 40.925 40.925 40.684 0.241 RESID 357 (N): H 8.511 8.511 8.215 0.296 RESID 358 (Y): N 127.519 127.519 126.485 1.034 RESID 358 (Y): HA 2.972 2.972 4.133 -1.161 RESID 358 (Y): C 176.522 176.522 176.361 0.161 RESID 358 (Y): CA 61.969 61.969 61.648 0.321 RESID 358 (Y): CB 37.711 37.711 38.327 -0.616 RESID 358 (Y): H 8.002 8.002 8.818 -0.816 RESID 359 (D): N 118.658 118.658 118.826 -0.168 RESID 359 (D): HA 4.144 4.144 4.386 -0.242 RESID 359 (D): C 179.804 179.804 178.825 0.979 RESID 359 (D): CA 57.503 57.503 58.153 -0.650 RESID 359 (D): CB 40.178 40.178 39.963 0.215 RESID 359 (D): H 8.033 8.033 8.939 -0.906 RESID 360 (N): N 119.802 119.802 117.568 2.234 RESID 360 (N): HA 4.303 4.303 4.527 -0.224 RESID 360 (N): C 177.720 177.720 177.599 0.121 RESID 360 (N): CA 55.450 55.450 55.468 -0.018 RESID 360 (N): CB 37.763 37.763 38.479 -0.716 RESID 360 (N): H 8.380 8.380 8.207 0.173 RESID 361 (L): N 121.625 121.625 120.862 0.763 RESID 361 (L): HA 4.097 4.097 4.173 -0.076 RESID 361 (L): C 177.738 177.738 178.017 -0.279 RESID 361 (L): CA 57.565 57.565 57.887 -0.322 RESID 361 (L): CB 42.728 42.728 41.810 0.918 RESID 361 (L): H 7.243 7.243 7.775 -0.532 RESID 362 (N): N 116.601 116.601 116.696 -0.095 RESID 362 (N): HA 4.145 4.145 4.215 -0.070 RESID 362 (N): C 177.253 177.253 177.946 -0.693 RESID 362 (N): CA 56.527 56.527 56.386 0.141 RESID 362 (N): CB 39.326 39.326 37.952 1.374 RESID 362 (N): H 8.284 8.284 8.375 -0.091 RESID 363 (G): N 104.958 104.958 107.868 -2.910 RESID 363 (G): C 176.323 176.323 175.736 0.587 RESID 363 (G): CA 46.839 46.839 46.931 -0.091 RESID 363 (G): H 8.334 8.334 7.653 0.681 RESID 364 (W): N 125.066 125.066 125.134 -0.068 RESID 364 (W): HA 4.226 4.226 4.140 0.086 RESID 364 (W): C 176.509 176.509 177.994 -1.485 RESID 364 (W): CA 61.489 61.489 61.557 -0.068 RESID 364 (W): CB 27.876 27.876 29.038 -1.162 RESID 364 (W): H 7.833 7.833 7.593 0.240 RESID 365 (A): N 120.030 120.030 120.458 -0.428 RESID 365 (A): HA 2.994 2.994 3.222 -0.228 RESID 365 (A): C 179.186 179.186 179.553 -0.367 RESID 365 (A): CA 55.001 55.001 55.080 -0.079 RESID 365 (A): CB 17.088 17.088 17.883 -0.795 RESID 365 (A): H 7.701 7.701 8.138 -0.437 RESID 366 (K): N 115.064 115.064 114.933 0.131 RESID 366 (K): HA 4.033 4.033 4.094 -0.061 RESID 366 (K): C 180.830 180.830 178.716 2.114 RESID 366 (K): CA 58.991 58.991 57.735 1.256 RESID 366 (K): CB 32.350 32.350 32.257 0.093 RESID 366 (K): H 7.562 7.562 7.767 -0.205 RESID 367 (K): N 123.180 123.180 120.515 2.665 RESID 367 (K): HA 3.907 3.907 4.062 -0.155 RESID 367 (K): C 178.319 178.319 178.320 -0.001 RESID 367 (K): CA 59.044 59.044 58.702 0.342 RESID 367 (K): CB 32.066 32.066 32.440 -0.374 RESID 367 (K): H 8.067 8.067 7.673 0.394 RESID 368 (E): N 114.882 114.882 116.009 -1.127 RESID 368 (E): HA 3.917 3.917 4.061 -0.144 RESID 368 (E): C 174.639 174.639 175.831 -1.192 RESID 368 (E): CA 55.016 55.016 56.863 -1.847 RESID 368 (E): CB 27.677 27.677 29.165 -1.488 RESID 368 (E): H 7.488 7.488 7.557 -0.069 RESID 369 (N): N 114.944 114.944 115.769 -0.825 RESID 369 (N): HA 4.272 4.272 4.225 0.047 RESID 369 (N): C 174.759 174.759 174.204 0.555 RESID 369 (N): CA 53.704 53.704 53.525 0.179 RESID 369 (N): CB 37.059 37.059 37.086 -0.027 RESID 369 (N): H 7.772 7.772 7.455 0.317 RESID 370 (L): N 116.008 116.008 119.065 -3.057 RESID 370 (L): HA 4.120 4.120 3.911 0.209 RESID 370 (L): C 177.056 177.056 176.281 0.775 RESID 370 (L): CA 55.118 55.118 55.614 -0.496 RESID 370 (L): CB 41.917 41.917 40.389 1.528 RESID 370 (L): H 7.463 7.463 7.372 0.091 RESID 371 (K): N 120.012 120.012 123.217 -3.205 RESID 371 (K): HA 4.560 4.560 4.411 0.149 RESID 371 (K): C 176.481 176.481 177.037 -0.556 RESID 371 (K): CA 55.329 55.329 55.829 -0.500 RESID 371 (K): CB 34.555 34.555 33.077 1.478 RESID 371 (K): H 8.518 8.518 8.188 0.330 RESID 372 (N): N 117.610 117.610 119.778 -2.168 RESID 372 (N): HA 4.514 4.514 4.372 0.142 RESID 372 (N): C 173.445 173.445 173.256 0.189 RESID 372 (N): CA 53.437 53.437 54.063 -0.626 RESID 372 (N): CB 37.932 37.932 37.869 0.063 RESID 372 (N): H 8.734 8.734 8.805 -0.071 RESID 373 (Y): N 117.151 117.151 117.238 -0.087 RESID 373 (Y): HA 5.395 5.395 5.077 0.318 RESID 373 (Y): C 173.549 173.549 173.779 -0.230 RESID 373 (Y): CA 55.782 55.782 55.482 0.300 RESID 373 (Y): CB 40.411 40.411 40.619 -0.208 RESID 373 (Y): H 7.570 7.570 7.581 -0.011 RESID 374 (V): N 120.887 120.887 119.657 1.230 RESID 374 (V): HA 4.298 4.298 4.326 -0.028 RESID 374 (V): C 174.289 174.289 174.897 -0.608 RESID 374 (V): CA 61.714 61.714 61.568 0.146 RESID 374 (V): CB 36.584 36.584 33.781 2.803 RESID 374 (V): H 9.140 9.140 8.761 0.379 RESID 375 (V): N 126.060 126.060 126.790 -0.730 RESID 375 (V): HA 5.415 5.415 4.219 1.196 RESID 375 (V): C 175.803 175.803 176.018 -0.215 RESID 375 (V): CA 60.656 60.656 62.650 -1.994 RESID 375 (V): CB 32.736 32.736 31.890 0.846 RESID 375 (V): H 8.600 8.600 8.380 0.220 RESID 376 (Y): N 125.706 125.706 124.232 1.474 RESID 376 (Y): HA 5.422 5.422 5.111 0.311 RESID 376 (Y): C 172.139 172.139 173.510 -1.371 RESID 376 (Y): CA 55.129 55.129 55.982 -0.853 RESID 376 (Y): CB 41.657 41.657 40.726 0.931 RESID 376 (Y): H 9.292 9.292 8.408 0.884 RESID 377 (E): N 122.063 122.063 119.896 2.167 RESID 377 (E): HA 4.714 4.714 3.957 0.757 RESID 377 (E): C 175.011 175.011 175.497 -0.486 RESID 377 (E): CA 55.143 55.143 55.079 0.064 RESID 377 (E): CB 32.659 32.659 30.689 1.970 RESID 377 (E): H 8.758 8.758 8.407 0.351 RESID 378 (T): N 122.855 122.855 113.574 9.281 RESID 378 (T): HA 4.848 4.848 4.548 0.300 RESID 378 (T): C 173.550 173.550 172.716 0.834 RESID 378 (T): CA 58.732 58.732 60.500 -1.768 RESID 378 (T): CB 70.181 70.181 69.314 0.867 RESID 378 (T): H 9.160 9.160 7.794 1.366 RESID 379 (T): N 116.629 116.629 112.935 3.694 RESID 379 (T): HA 5.145 5.145 4.672 0.473 RESID 379 (T): C 173.973 173.973 172.825 1.148 RESID 379 (T): CA 60.517 60.517 60.635 -0.118 RESID 379 (T): CB 71.582 71.582 70.708 0.874 RESID 379 (T): H 8.677 8.677 8.287 0.390 RESID 380 (R): N 124.546 124.546 124.451 0.095 RESID 380 (R): HA 4.308 4.308 4.472 -0.164 RESID 380 (R): C 176.074 176.074 174.332 1.742 RESID 380 (R): CA 55.510 55.510 56.789 -1.279 RESID 380 (R): CB 32.473 32.473 30.756 1.717 RESID 380 (R): H 9.117 9.117 8.660 0.457 RESID 381 (N): HA 4.306 4.306 4.497 -0.191 RESID 381 (N): C 175.444 175.444 175.148 0.296 RESID 381 (N): CA 54.237 54.237 53.206 1.031 RESID 381 (N): CB 37.213 37.213 38.052 -0.839 RESID 382 (G): N 103.015 103.015 106.095 -3.080 RESID 382 (G): C 173.488 173.488 173.811 -0.323 RESID 382 (G): CA 45.473 45.473 46.256 -0.783 RESID 382 (G): H 8.639 8.639 8.596 0.043 RESID 383 (Q): N 119.903 119.903 118.526 1.377 RESID 383 (Q): HA 5.000 5.000 4.581 0.419 RESID 383 (Q): C 172.730 172.730 173.560 -0.830 RESID 383 (Q): CA 52.691 52.691 53.056 -0.365 RESID 383 (Q): CB 30.711 30.711 29.862 0.849 RESID 383 (Q): H 7.697 7.697 7.816 -0.119 RESID 384 (P): HA 4.614 4.614 4.573 0.041 RESID 384 (P): C 175.576 175.576 175.640 -0.064 RESID 384 (P): CA 64.002 64.002 62.783 1.219 RESID 384 (P): CB 32.545 32.545 32.087 0.458 RESID 385 (W): N 126.621 126.621 123.337 3.284 RESID 385 (W): HA 4.511 4.511 4.767 -0.256 RESID 385 (W): C 172.096 172.096 173.739 -1.643 RESID 385 (W): CA 56.082 56.082 55.893 0.189 RESID 385 (W): CB 34.174 34.174 32.178 1.996 RESID 385 (W): H 8.063 8.063 7.650 0.413 RESID 386 (Y): N 124.129 124.129 122.862 1.267 RESID 386 (Y): HA 5.218 5.218 4.323 0.895 RESID 386 (Y): C 173.544 173.544 174.087 -0.543 RESID 386 (Y): CA 56.769 56.769 56.736 0.033 RESID 386 (Y): CB 40.433 40.433 37.014 3.418 RESID 386 (Y): H 7.954 7.954 7.927 0.027 RESID 387 (V): N 121.167 121.167 121.272 -0.105 RESID 387 (V): HA 3.863 3.863 4.267 -0.404 RESID 387 (V): C 172.675 172.675 174.656 -1.981 RESID 387 (V): CA 61.257 61.257 60.787 0.470 RESID 387 (V): CB 34.133 34.133 34.067 0.066 RESID 387 (V): H 8.409 8.409 6.940 1.469 RESID 388 (L): N 127.479 127.479 126.780 0.699 RESID 388 (L): HA 5.423 5.423 4.896 0.526 RESID 388 (L): CA 53.496 53.496 53.799 -0.303 RESID 388 (L): CB 44.755 44.755 43.606 1.149 RESID 388 (L): H 8.200 8.200 8.456 -0.256 RESID 389 (V): N 120.778 120.778 115.903 4.875 RESID 389 (V): HA 5.840 5.840 4.632 1.208 RESID 389 (V): C 174.934 174.934 174.253 0.681 RESID 389 (V): CA 57.827 57.827 60.436 -2.609 RESID 389 (V): CB 33.693 33.693 35.325 -1.631 RESID 389 (V): H 9.314 9.314 8.392 0.922 RESID 390 (S): N 113.588 113.588 119.440 -5.852 RESID 390 (S): HA 4.850 4.850 4.763 0.087 RESID 390 (S): C 174.691 174.691 175.778 -1.087 RESID 390 (S): CA 58.213 58.213 57.032 1.181 RESID 390 (S): CB 66.007 66.007 62.659 3.348 RESID 390 (S): H 8.803 8.803 8.512 0.291 RESID 391 (G): N 115.161 115.161 117.219 -2.058 RESID 391 (G): C 172.208 172.208 172.994 -0.786 RESID 391 (G): CA 44.325 44.325 45.831 -1.506 RESID 391 (G): H 8.436 8.436 8.369 0.067 RESID 392 (V): N 117.033 117.033 116.254 0.779 RESID 392 (V): HA 4.480 4.480 4.325 0.155 RESID 392 (V): C 174.635 174.635 173.989 0.646 RESID 392 (V): CA 62.203 62.203 59.310 2.893 RESID 392 (V): CB 34.237 34.237 34.184 0.053 RESID 392 (V): H 7.188 7.188 7.509 -0.321 RESID 393 (Y): N 124.867 124.867 123.233 1.634 RESID 393 (Y): HA 4.801 4.801 4.700 0.101 RESID 393 (Y): C 175.550 175.550 177.398 -1.848 RESID 393 (Y): CA 56.285 56.285 57.806 -1.522 RESID 393 (Y): CB 42.543 42.543 39.022 3.521 RESID 393 (Y): H 9.517 9.517 7.804 1.713 RESID 394 (A): N 124.217 124.217 126.279 -2.062 RESID 394 (A): HA 2.771 2.771 3.732 -0.961 RESID 394 (A): C 175.911 175.911 177.950 -2.039 RESID 394 (A): CA 53.257 53.257 54.996 -1.739 RESID 394 (A): CB 19.021 19.021 18.658 0.363 RESID 394 (A): H 8.984 8.984 9.071 -0.087 RESID 395 (S): N 106.325 106.325 111.489 -5.164 RESID 395 (S): HA 4.769 4.769 5.115 -0.346 RESID 395 (S): C 173.686 173.686 175.595 -1.909 RESID 395 (S): CA 56.031 56.031 56.979 -0.948 RESID 395 (S): CB 66.773 66.773 65.054 1.719 RESID 395 (S): H 7.251 7.251 7.882 -0.631 RESID 396 (K): N 123.531 123.531 122.997 0.534 RESID 396 (K): HA 2.894 2.894 3.842 -0.948 RESID 396 (K): C 178.040 178.040 177.714 0.326 RESID 396 (K): CA 59.543 59.543 58.422 1.121 RESID 396 (K): CB 31.636 31.636 31.999 -0.363 RESID 396 (K): H 8.742 8.742 8.486 0.256 RESID 397 (E): N 118.740 118.740 119.488 -0.748 RESID 397 (E): HA 3.814 3.814 3.981 -0.167 RESID 397 (E): C 179.136 179.136 178.074 1.062 RESID 397 (E): CA 60.077 60.077 59.364 0.713 RESID 397 (E): CB 28.748 28.748 28.821 -0.073 RESID 397 (E): H 8.529 8.529 8.428 0.101 RESID 398 (E): N 119.987 119.987 118.917 1.070 RESID 398 (E): HA 3.835 3.835 4.211 -0.376 RESID 398 (E): C 178.564 178.564 177.879 0.685 RESID 398 (E): CA 59.362 59.362 57.114 2.248 RESID 398 (E): CB 30.431 30.431 29.457 0.974 RESID 398 (E): H 7.804 7.804 8.541 -0.737 RESID 399 (A): N 122.630 122.630 123.145 -0.515 RESID 399 (A): HA 2.588 2.588 3.443 -0.855 RESID 399 (A): C 177.764 177.764 178.851 -1.087 RESID 399 (A): CA 54.361 54.361 54.931 -0.570 RESID 399 (A): CB 17.665 17.665 18.043 -0.378 RESID 399 (A): H 7.294 7.294 7.457 -0.163 RESID 400 (K): N 115.403 115.403 118.349 -2.946 RESID 400 (K): HA 3.770 3.770 3.824 -0.054 RESID 400 (K): C 180.700 180.700 179.321 1.379 RESID 400 (K): CA 59.542 59.542 59.466 0.076 RESID 400 (K): CB 31.833 31.833 32.227 -0.394 RESID 400 (K): H 8.001 8.001 7.545 0.456 RESID 401 (K): N 119.756 119.756 118.973 0.783 RESID 401 (K): HA 3.969 3.969 4.013 -0.044 RESID 401 (K): C 178.347 178.347 178.570 -0.223 RESID 401 (K): CA 58.976 58.976 59.111 -0.135 RESID 401 (K): CB 32.298 32.298 32.369 -0.071 RESID 401 (K): H 7.788 7.788 7.564 0.224 RESID 402 (A): N 120.725 120.725 121.462 -0.737 RESID 402 (A): HA 4.143 4.143 4.008 0.135 RESID 402 (A): C 180.118 180.118 179.354 0.764 RESID 402 (A): CA 53.772 53.772 54.944 -1.172 RESID 402 (A): CB 18.469 18.469 17.755 0.714 RESID 402 (A): H 7.334 7.334 7.851 -0.517 RESID 403 (V): N 120.431 120.431 117.719 2.712 RESID 403 (V): HA 3.362 3.362 3.595 -0.233 RESID 403 (V): C 177.205 177.205 178.437 -1.232 RESID 403 (V): CA 66.728 66.728 65.832 0.896 RESID 403 (V): CB 31.733 31.733 30.920 0.813 RESID 403 (V): H 7.480 7.480 7.461 0.019 RESID 404 (S): N 110.126 110.126 113.431 -3.305 RESID 404 (S): HA 4.143 4.143 4.121 0.022 RESID 404 (S): C 174.813 174.813 175.318 -0.505 RESID 404 (S): CA 60.751 60.751 61.387 -0.636 RESID 404 (S): CB 63.287 63.287 62.765 0.522 RESID 404 (S): H 7.326 7.326 7.932 -0.606 RESID 405 (T): N 110.438 110.438 112.188 -1.750 RESID 405 (T): HA 4.461 4.461 4.069 0.392 RESID 405 (T): C 175.081 175.081 175.311 -0.230 RESID 405 (T): CA 61.761 61.761 63.437 -1.676 RESID 405 (T): CB 69.795 69.795 68.995 0.800 RESID 405 (T): H 7.634 7.634 7.322 0.312 RESID 406 (L): N 123.244 123.244 123.733 -0.489 RESID 406 (L): HA 4.640 4.640 4.357 0.283 RESID 406 (L): C 174.599 174.599 175.426 -0.827 RESID 406 (L): CA 53.295 53.295 53.493 -0.199 RESID 406 (L): CB 40.709 40.709 41.200 -0.491 RESID 406 (L): H 7.478 7.478 7.645 -0.167 RESID 407 (P): HA 4.493 4.493 4.520 -0.027 RESID 407 (P): C 177.743 177.743 177.320 0.423 RESID 407 (P): CA 63.144 63.144 62.357 0.787 RESID 407 (P): CB 32.921 32.921 32.506 0.415 RESID 408 (A): N 128.809 128.809 121.447 7.362 RESID 408 (A): HA 3.946 3.946 4.013 -0.067 RESID 408 (A): C 180.517 180.517 179.271 1.246 RESID 408 (A): CA 56.505 56.505 55.599 0.906 RESID 408 (A): CB 18.345 18.345 18.687 -0.342 RESID 408 (A): H 9.168 9.168 8.538 0.630 RESID 409 (D): N 116.520 116.520 118.405 -1.885 RESID 409 (D): HA 4.462 4.462 4.400 0.062 RESID 409 (D): C 178.081 178.081 177.832 0.249 RESID 409 (D): CA 56.935 56.935 57.080 -0.145 RESID 409 (D): CB 40.359 40.359 40.044 0.315 RESID 409 (D): H 9.359 9.359 8.738 0.621 RESID 410 (V): N 117.452 117.452 117.284 0.168 RESID 410 (V): HA 4.089 4.089 4.083 0.006 RESID 410 (V): C 178.675 178.675 178.784 -0.109 RESID 410 (V): CA 64.875 64.875 65.598 -0.723 RESID 410 (V): CB 31.285 31.285 31.862 -0.577 RESID 410 (V): H 7.355 7.355 8.198 -0.843 RESID 411 (Q): N 119.387 119.387 120.305 -0.918 RESID 411 (Q): HA 3.644 3.644 4.060 -0.416 RESID 411 (Q): C 179.168 179.168 178.480 0.688 RESID 411 (Q): CA 60.712 60.712 58.656 2.056 RESID 411 (Q): CB 28.510 28.510 28.556 -0.046 RESID 411 (Q): H 8.271 8.271 8.382 -0.111 RESID 412 (A): N 118.634 118.634 122.948 -4.314 RESID 412 (A): HA 4.265 4.265 4.213 0.052 RESID 412 (A): C 177.949 177.949 178.303 -0.354 RESID 412 (A): CA 53.941 53.941 54.480 -0.538 RESID 412 (A): CB 18.327 18.327 18.519 -0.192 RESID 412 (A): H 7.794 7.794 8.620 -0.826 RESID 413 (K): N 115.842 115.842 116.421 -0.579 RESID 413 (K): HA 4.332 4.332 4.294 0.038 RESID 413 (K): C 175.829 175.829 176.056 -0.227 RESID 413 (K): CA 55.370 55.370 54.911 0.459 RESID 413 (K): CB 31.484 31.484 31.343 0.141 RESID 413 (K): H 7.398 7.398 7.446 -0.048 RESID 414 (N): N 113.776 113.776 117.074 -3.298 RESID 414 (N): HA 4.536 4.536 4.440 0.096 RESID 414 (N): C 171.075 171.075 172.948 -1.873 RESID 414 (N): CA 54.063 54.063 53.267 0.796 RESID 414 (N): CB 37.081 37.081 36.387 0.694 RESID 414 (N): H 8.178 8.178 7.769 0.409 RESID 415 (P): HA 5.002 5.002 4.414 0.588 RESID 415 (P): C 175.682 175.682 176.455 -0.773 RESID 415 (P): CA 63.490 63.490 63.408 0.082 RESID 415 (P): CB 33.585 33.585 31.093 2.492 RESID 416 (W): N 117.925 117.925 124.037 -6.112 RESID 416 (W): HA 5.017 5.017 4.602 0.415 RESID 416 (W): C 173.607 173.607 175.366 -1.759 RESID 416 (W): CA 53.995 53.995 55.405 -1.410 RESID 416 (W): CB 31.507 31.507 28.672 2.835 RESID 416 (W): H 7.921 7.921 7.962 -0.041 RESID 417 (A): N 123.924 123.924 128.102 -4.178 RESID 417 (A): HA 4.755 4.755 4.018 0.737 RESID 417 (A): C 174.171 174.171 176.313 -2.142 RESID 417 (A): CA 51.637 51.637 52.798 -1.161 RESID 417 (A): CB 19.468 19.468 19.353 0.115 RESID 417 (A): H 8.878 8.878 8.411 0.467 RESID 418 (K): N 129.441 129.441 123.947 5.494 RESID 418 (K): HA 5.021 5.021 4.409 0.612 RESID 418 (K): C 173.451 173.451 174.063 -0.612 RESID 418 (K): CA 52.564 52.564 52.898 -0.334 RESID 418 (K): CB 36.983 36.983 33.443 3.541 RESID 418 (K): H 9.235 9.235 8.270 0.965 RESID 419 (P): HA 3.764 3.764 3.773 -0.009 RESID 419 (P): C 178.893 178.893 177.297 1.596 RESID 419 (P): CA 62.895 62.895 63.122 -0.227 RESID 419 (P): CB 32.720 32.720 31.853 0.867 RESID 420 (L): N 126.746 126.746 126.245 0.501 RESID 420 (L): HA 3.803 3.803 3.890 -0.087 RESID 420 (L): C 179.040 179.040 178.075 0.965 RESID 420 (L): CA 57.368 57.368 57.366 0.002 RESID 420 (L): CB 39.941 39.941 42.193 -2.252 RESID 420 (L): H 9.179 9.179 7.994 1.185 RESID 421 (R): N 118.262 118.262 117.156 1.106 RESID 421 (R): HA 4.059 4.059 4.196 -0.137 RESID 421 (R): C 178.140 178.140 177.306 0.834 RESID 421 (R): CA 59.093 59.093 57.957 1.136 RESID 421 (R): CB 29.956 29.956 29.771 0.185 RESID 421 (R): H 8.014 8.014 7.946 0.068 RESID 422 (Q): N 116.539 116.539 119.228 -2.689 RESID 422 (Q): HA 4.210 4.210 4.184 0.026 RESID 422 (Q): C 177.594 177.594 177.877 -0.283 RESID 422 (Q): CA 57.733 57.733 58.611 -0.878 RESID 422 (Q): CB 29.178 29.178 29.223 -0.045 RESID 422 (Q): H 7.258 7.258 8.176 -0.918 RESID 423 (V): N 119.665 119.665 120.854 -1.189 RESID 423 (V): HA 3.548 3.548 3.741 -0.193 RESID 423 (V): C 177.040 177.040 177.287 -0.247 RESID 423 (V): CA 65.447 65.447 64.539 0.908 RESID 423 (V): CB 32.553 32.553 31.668 0.885 RESID 423 (V): H 7.090 7.090 8.090 -1.000 RESID 424 (Q): N 115.032 115.032 117.590 -2.558 RESID 424 (Q): HA 3.565 3.565 3.933 -0.368 RESID 424 (Q): C 177.994 177.994 176.414 1.580 RESID 424 (Q): CA 58.883 58.883 58.012 0.871 RESID 424 (Q): CB 27.060 27.060 28.036 -0.976 RESID 424 (Q): H 8.553 8.553 8.113 0.440 RESID 425 (A): N 120.742 120.742 121.925 -1.183 RESID 425 (A): HA 4.158 4.158 4.116 0.042 RESID 425 (A): C 178.545 178.545 178.812 -0.267 RESID 425 (A): CA 54.275 54.275 54.254 0.021 RESID 425 (A): CB 18.322 18.322 18.849 -0.527 RESID 425 (A): H 7.366 7.366 7.785 -0.419 RESID 426 (D): N 117.066 117.066 118.728 -1.662 RESID 426 (D): HA 4.708 4.708 4.497 0.211 RESID 426 (D): C 176.876 176.876 177.232 -0.356 RESID 426 (D): CA 55.223 55.223 55.838 -0.615 RESID 426 (D): CB 42.500 42.500 41.192 1.308 RESID 426 (D): H 7.628 7.628 8.134 -0.506 RESID 427 (L): N 119.853 119.853 120.916 -1.063 RESID 427 (L): HA 4.299 4.299 4.271 0.028 RESID 427 (L): C 176.118 176.118 175.755 0.363 RESID 427 (L): CA 54.986 54.986 55.303 -0.317 RESID 427 (L): CB 42.078 42.078 42.217 -0.139 RESID 427 (L): H 7.242 7.242 7.505 -0.263 N HA C CA CB H RESID 325 (G): 2.764 ----- 0.405 0.422 ----- 0.141 RESID 326 (S): -0.341 -0.243 1.712 -0.639 0.918 -0.388 RESID 332 (H): ----- 0.170 -0.944 1.284 1.395 ----- RESID 333 (G): 0.872 ----- -0.629 -0.281 ----- 0.763 RESID 334 (S): 1.227 0.051 0.682 0.124 -0.553 0.619 RESID 335 (N): 3.171 0.059 1.571 -0.559 -0.305 0.084 RESID 336 (N): -1.450 0.094 0.937 -0.912 0.636 -0.010 RESID 337 (N): -2.671 -0.227 0.761 0.517 -2.116 0.087 RESID 338 (G): -0.693 ----- 0.270 0.222 ----- -0.309 RESID 339 (S): 1.534 -0.072 0.182 0.190 0.757 -0.138 RESID 340 (L): 0.606 -0.265 0.157 0.099 0.256 -0.030 RESID 341 (K): 2.353 -0.170 0.076 1.569 1.711 -0.226 RESID 342 (S): -4.280 -0.020 0.199 -0.228 0.654 -0.335 RESID 343 (A): 3.017 -0.256 -0.453 0.648 -2.089 -0.388 RESID 344 (P): ----- -0.197 1.626 0.451 0.245 ----- RESID 345 (S): -1.798 -0.343 -1.083 1.234 0.158 0.209 RESID 346 (S): -4.696 -0.016 0.541 -2.357 0.691 -0.682 RESID 347 (H): 3.470 -0.569 -1.628 0.707 1.032 0.415 RESID 348 (Y): -4.979 0.287 -0.563 0.597 1.500 0.734 RESID 349 (T): 0.698 0.161 -0.544 -3.064 0.425 0.568 RESID 350 (L): -2.308 0.755 -0.580 -1.878 2.166 -0.286 RESID 351 (Q): 6.482 -0.053 -0.580 1.073 -4.255 1.012 RESID 352 (L): -0.298 -0.050 0.435 -1.026 0.054 0.516 RESID 353 (S): -1.630 -0.034 -0.255 -0.366 0.404 -0.620 RESID 354 (S): -0.982 0.703 0.560 -0.139 -0.144 -0.048 RESID 355 (S): 0.846 -0.240 -0.293 -0.085 0.149 1.957 RESID 356 (S): 0.759 -0.684 0.883 1.084 0.336 -0.291 RESID 357 (N): 3.175 -0.114 -1.007 -0.931 0.241 0.296 RESID 358 (Y): 1.034 -1.161 0.161 0.321 -0.616 -0.816 RESID 359 (D): -0.168 -0.242 0.979 -0.650 0.215 -0.906 RESID 360 (N): 2.234 -0.224 0.121 -0.018 -0.716 0.173 RESID 361 (L): 0.763 -0.076 -0.279 -0.322 0.918 -0.532 RESID 362 (N): -0.095 -0.070 -0.693 0.141 1.374 -0.091 RESID 363 (G): -2.910 ----- 0.587 -0.091 ----- 0.681 RESID 364 (W): -0.068 0.086 -1.485 -0.068 -1.162 0.240 RESID 365 (A): -0.428 -0.228 -0.367 -0.079 -0.795 -0.437 RESID 366 (K): 0.131 -0.061 2.114 1.256 0.093 -0.205 RESID 367 (K): 2.665 -0.155 -0.001 0.342 -0.374 0.394 RESID 368 (E): -1.127 -0.144 -1.192 -1.847 -1.488 -0.069 RESID 369 (N): -0.825 0.047 0.555 0.179 -0.027 0.317 RESID 370 (L): -3.057 0.209 0.775 -0.496 1.528 0.091 RESID 371 (K): -3.205 0.149 -0.556 -0.500 1.478 0.330 RESID 372 (N): -2.168 0.142 0.189 -0.626 0.063 -0.071 RESID 373 (Y): -0.087 0.318 -0.230 0.300 -0.208 -0.011 RESID 374 (V): 1.230 -0.028 -0.608 0.146 2.803 0.379 RESID 375 (V): -0.730 1.196 -0.215 -1.994 0.846 0.220 RESID 376 (Y): 1.474 0.311 -1.371 -0.853 0.931 0.884 RESID 377 (E): 2.167 0.757 -0.486 0.064 1.970 0.351 RESID 378 (T): 9.281 0.300 0.834 -1.768 0.867 1.366 RESID 379 (T): 3.694 0.473 1.148 -0.118 0.874 0.390 RESID 380 (R): 0.095 -0.164 1.742 -1.279 1.717 0.457 RESID 381 (N): ----- -0.191 0.296 1.031 -0.839 ----- RESID 382 (G): -3.080 ----- -0.323 -0.783 ----- 0.043 RESID 383 (Q): 1.377 0.419 -0.830 -0.365 0.849 -0.119 RESID 384 (P): ----- 0.041 -0.064 1.219 0.458 ----- RESID 385 (W): 3.284 -0.256 -1.643 0.189 1.996 0.413 RESID 386 (Y): 1.267 0.895 -0.543 0.033 3.418 0.027 RESID 387 (V): -0.105 -0.404 -1.981 0.470 0.066 1.469 RESID 388 (L): 0.699 0.526 ----- -0.303 1.149 -0.256 RESID 389 (V): 4.875 1.208 0.681 -2.609 -1.631 0.922 RESID 390 (S): -5.852 0.087 -1.087 1.181 3.348 0.291 RESID 391 (G): -2.058 ----- -0.786 -1.506 ----- 0.067 RESID 392 (V): 0.779 0.155 0.646 2.893 0.053 -0.321 RESID 393 (Y): 1.634 0.101 -1.848 -1.522 3.521 1.713 RESID 394 (A): -2.062 -0.961 -2.039 -1.739 0.363 -0.087 RESID 395 (S): -5.164 -0.346 -1.909 -0.948 1.719 -0.631 RESID 396 (K): 0.534 -0.948 0.326 1.121 -0.363 0.256 RESID 397 (E): -0.748 -0.167 1.062 0.713 -0.073 0.101 RESID 398 (E): 1.070 -0.376 0.685 2.248 0.974 -0.737 RESID 399 (A): -0.515 -0.855 -1.087 -0.570 -0.378 -0.163 RESID 400 (K): -2.946 -0.054 1.379 0.076 -0.394 0.456 RESID 401 (K): 0.783 -0.044 -0.223 -0.135 -0.071 0.224 RESID 402 (A): -0.737 0.135 0.764 -1.172 0.714 -0.517 RESID 403 (V): 2.712 -0.233 -1.232 0.896 0.813 0.019 RESID 404 (S): -3.305 0.022 -0.505 -0.636 0.522 -0.606 RESID 405 (T): -1.750 0.392 -0.230 -1.676 0.800 0.312 RESID 406 (L): -0.489 0.283 -0.827 -0.199 -0.491 -0.167 RESID 407 (P): ----- -0.027 0.423 0.787 0.415 ----- RESID 408 (A): 7.362 -0.067 1.246 0.906 -0.342 0.630 RESID 409 (D): -1.885 0.062 0.249 -0.145 0.315 0.621 RESID 410 (V): 0.168 0.006 -0.109 -0.723 -0.577 -0.843 RESID 411 (Q): -0.918 -0.416 0.688 2.056 -0.046 -0.111 RESID 412 (A): -4.314 0.052 -0.354 -0.538 -0.192 -0.826 RESID 413 (K): -0.579 0.038 -0.227 0.459 0.141 -0.048 RESID 414 (N): -3.298 0.096 -1.873 0.796 0.694 0.409 RESID 415 (P): ----- 0.588 -0.773 0.082 2.492 ----- RESID 416 (W): -6.112 0.415 -1.759 -1.410 2.835 -0.041 RESID 417 (A): -4.178 0.737 -2.142 -1.161 0.115 0.467 RESID 418 (K): 5.494 0.612 -0.612 -0.334 3.541 0.965 RESID 419 (P): ----- -0.009 1.596 -0.227 0.867 ----- RESID 420 (L): 0.501 -0.087 0.965 0.002 -2.252 1.185 RESID 421 (R): 1.106 -0.137 0.834 1.136 0.185 0.068 RESID 422 (Q): -2.689 0.026 -0.283 -0.878 -0.045 -0.918 RESID 423 (V): -1.189 -0.193 -0.247 0.908 0.885 -1.000 RESID 424 (Q): -2.558 -0.368 1.580 0.871 -0.976 0.440 RESID 425 (A): -1.183 0.042 -0.267 0.021 -0.527 -0.419 RESID 426 (D): -1.662 0.211 -0.356 -0.615 1.308 -0.506 RESID 427 (L): -1.063 0.028 0.363 -0.317 -0.139 -0.263 DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 92 Average Difference: 0.128 +/- 2.766 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 105 Average Difference: -0.032 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 98 Average Difference: 0.084 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 99 Average Difference: 0.107 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.338 ppm Count: 93 Average Difference: -0.447 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 92 Average Difference: -0.099 +/- 0.576 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 120.075 1.808 RESID 324 (R): HA 4.344 4.344 4.105 0.239 RESID 324 (R): C 176.887 176.887 175.929 0.958 RESID 324 (R): CA 56.505 56.505 57.549 -1.044 RESID 324 (R): CB 30.734 30.734 29.771 0.963 RESID 324 (R): H 8.373 8.373 8.480 -0.107 RESID 325 (G): N 111.231 111.231 107.300 3.931 RESID 325 (G): C 174.037 174.037 174.760 -0.723 RESID 325 (G): CA 45.228 45.228 45.752 -0.524 RESID 325 (G): H 8.683 8.683 8.290 0.393 RESID 326 (S): N 115.541 115.541 113.398 2.143 RESID 326 (S): HA 4.377 4.377 4.314 0.063 RESID 326 (S): C 174.454 174.454 174.097 0.357 RESID 326 (S): CA 58.315 58.315 58.897 -0.582 RESID 326 (S): CB 63.902 63.902 63.370 0.532 RESID 326 (S): H 8.237 8.237 8.180 0.057 RESID 332 (H): HA 4.580 4.580 4.420 0.160 RESID 332 (H): C 175.292 175.292 174.248 1.044 RESID 332 (H): CA 55.946 55.946 56.144 -0.198 RESID 332 (H): CB 30.123 30.123 30.889 -0.766 RESID 333 (G): N 110.527 110.527 112.620 -2.093 RESID 333 (G): C 174.126 174.126 173.724 0.402 RESID 333 (G): CA 45.327 45.327 44.686 0.641 RESID 333 (G): H 8.540 8.540 8.557 -0.017 RESID 334 (S): N 115.752 115.752 114.424 1.328 RESID 334 (S): HA 4.436 4.436 3.259 1.177 RESID 334 (S): C 174.538 174.538 173.199 1.339 RESID 334 (S): CA 58.486 58.486 58.110 0.376 RESID 334 (S): CB 63.927 63.927 61.968 1.959 RESID 334 (S): H 8.356 8.356 6.333 2.023 RESID 335 (N): N 120.410 120.410 123.882 -3.472 RESID 335 (N): HA 4.729 4.729 4.714 0.015 RESID 335 (N): C 175.116 175.116 174.619 0.497 RESID 335 (N): CA 53.386 53.386 53.766 -0.380 RESID 335 (N): CB 38.668 38.668 39.117 -0.449 RESID 335 (N): H 8.575 8.575 8.278 0.297 RESID 336 (N): N 119.094 119.094 118.521 0.573 RESID 336 (N): HA 4.729 4.729 4.699 0.030 RESID 336 (N): C 175.395 175.395 174.474 0.921 RESID 336 (N): CA 53.385 53.385 53.117 0.268 RESID 336 (N): CB 38.669 38.669 39.146 -0.477 RESID 336 (N): H 8.447 8.447 8.596 -0.149 RESID 337 (N): N 118.915 118.915 117.918 0.997 RESID 337 (N): HA 4.534 4.534 4.419 0.115 RESID 337 (N): C 176.390 176.390 176.224 0.166 RESID 337 (N): CA 53.991 53.991 53.622 0.369 RESID 337 (N): CB 38.621 38.621 37.906 0.715 RESID 337 (N): H 8.446 8.446 8.417 0.029 RESID 338 (G): N 108.851 108.851 105.763 3.088 RESID 338 (G): C 175.459 175.459 175.401 0.058 RESID 338 (G): CA 46.752 46.752 46.499 0.253 RESID 338 (G): H 8.454 8.454 8.670 -0.216 RESID 339 (S): N 116.218 116.218 117.752 -1.534 RESID 339 (S): HA 4.229 4.229 4.197 0.032 RESID 339 (S): C 175.869 175.869 175.531 0.338 RESID 339 (S): CA 59.759 59.759 60.483 -0.723 RESID 339 (S): CB 62.973 62.973 62.880 0.093 RESID 339 (S): H 8.170 8.170 8.026 0.144 RESID 340 (L): N 121.515 121.515 120.138 1.377 RESID 340 (L): HA 4.002 4.002 4.191 -0.189 RESID 340 (L): C 178.399 178.399 178.924 -0.525 RESID 340 (L): CA 57.151 57.151 56.887 0.264 RESID 340 (L): CB 42.076 42.076 41.795 0.281 RESID 340 (L): H 7.790 7.790 7.750 0.040 RESID 341 (K): N 117.145 117.145 119.974 -2.829 RESID 341 (K): HA 3.808 3.808 4.033 -0.225 RESID 341 (K): C 176.960 176.960 177.979 -1.019 RESID 341 (K): CA 59.192 59.192 58.660 0.532 RESID 341 (K): CB 32.793 32.793 32.228 0.565 RESID 341 (K): H 7.893 7.893 7.680 0.213 RESID 342 (S): N 110.377 110.377 112.845 -2.468 RESID 342 (S): HA 4.369 4.369 4.323 0.046 RESID 342 (S): C 173.735 173.735 173.511 0.224 RESID 342 (S): CA 58.141 58.141 58.435 -0.294 RESID 342 (S): CB 63.900 63.900 63.239 0.661 RESID 342 (S): H 7.546 7.546 7.596 -0.050 RESID 343 (A): N 125.662 125.662 123.047 2.615 RESID 343 (A): HA 4.362 4.362 4.557 -0.195 RESID 343 (A): C 174.051 174.051 174.623 -0.572 RESID 343 (A): CA 50.572 50.572 50.238 0.334 RESID 343 (A): CB 18.134 18.134 19.327 -1.193 RESID 343 (A): H 6.852 6.852 7.341 -0.489 RESID 344 (P): HA 4.238 4.238 4.542 -0.304 RESID 344 (P): C 178.184 178.184 177.682 0.502 RESID 344 (P): CA 63.082 63.082 62.660 0.422 RESID 344 (P): CB 31.604 31.604 32.626 -1.022 RESID 345 (S): N 118.662 118.662 120.630 -1.968 RESID 345 (S): HA 3.825 3.825 4.193 -0.368 RESID 345 (S): C 174.231 174.231 175.287 -1.056 RESID 345 (S): CA 60.892 60.892 60.165 0.727 RESID 345 (S): CB 63.223 63.223 63.029 0.194 RESID 345 (S): H 8.566 8.566 8.662 -0.096 RESID 346 (S): N 111.938 111.938 117.063 -5.125 RESID 346 (S): HA 4.383 4.383 4.414 -0.031 RESID 346 (S): C 175.152 175.152 174.458 0.694 RESID 346 (S): CA 58.247 58.247 60.367 -2.120 RESID 346 (S): CB 63.958 63.958 63.440 0.518 RESID 346 (S): H 7.675 7.675 8.122 -0.447 RESID 347 (H): N 122.882 122.882 119.462 3.420 RESID 347 (H): HA 4.850 4.850 5.256 -0.406 RESID 347 (H): C 173.574 173.574 174.598 -1.024 RESID 347 (H): CA 56.075 56.075 55.879 0.196 RESID 347 (H): CB 31.848 31.848 30.586 1.262 RESID 347 (H): H 7.628 7.628 7.514 0.114 RESID 348 (Y): N 117.921 117.921 122.221 -4.300 RESID 348 (Y): HA 4.989 4.989 4.747 0.242 RESID 348 (Y): C 174.086 174.086 174.482 -0.396 RESID 348 (Y): CA 58.187 58.187 57.910 0.277 RESID 348 (Y): CB 43.834 43.834 42.020 1.815 RESID 348 (Y): H 9.606 9.606 8.615 0.991 RESID 349 (T): N 115.914 115.914 117.506 -1.592 RESID 349 (T): HA 5.027 5.027 4.823 0.204 RESID 349 (T): C 172.904 172.904 173.515 -0.611 RESID 349 (T): CA 58.835 58.835 60.996 -2.161 RESID 349 (T): CB 70.587 70.587 69.350 1.237 RESID 349 (T): H 8.974 8.974 8.520 0.454 RESID 350 (L): N 123.392 123.392 126.967 -3.575 RESID 350 (L): HA 4.989 4.989 4.365 0.624 RESID 350 (L): C 176.111 176.111 176.440 -0.329 RESID 350 (L): CA 53.098 53.098 54.628 -1.530 RESID 350 (L): CB 44.870 44.870 42.475 2.395 RESID 350 (L): H 8.249 8.249 8.475 -0.226 RESID 351 (Q): N 122.797 122.797 117.422 5.375 RESID 351 (Q): HA 4.553 4.553 4.622 -0.069 RESID 351 (Q): C 175.435 175.435 175.283 0.152 RESID 351 (Q): CA 55.943 55.943 55.163 0.780 RESID 351 (Q): CB 27.231 27.231 30.414 -3.183 RESID 351 (Q): H 8.915 8.915 8.202 0.713 RESID 352 (L): N 125.239 125.239 121.065 4.174 RESID 352 (L): HA 4.367 4.367 4.986 -0.619 RESID 352 (L): C 177.250 177.250 175.697 1.553 RESID 352 (L): CA 56.101 56.101 54.513 1.588 RESID 352 (L): CB 43.100 43.100 43.316 -0.216 RESID 352 (L): H 8.920 8.920 8.630 0.290 RESID 353 (S): N 106.816 106.816 115.903 -9.087 RESID 353 (S): HA 4.493 4.493 5.040 -0.546 RESID 353 (S): C 171.831 171.831 173.195 -1.364 RESID 353 (S): CA 57.160 57.160 57.365 -0.205 RESID 353 (S): CB 64.360 64.360 66.275 -1.915 RESID 353 (S): H 7.548 7.548 8.053 -0.505 RESID 354 (S): N 113.518 113.518 118.011 -4.493 RESID 354 (S): HA 5.026 5.026 4.070 0.956 RESID 354 (S): C 172.512 172.512 172.637 -0.125 RESID 354 (S): CA 57.285 57.285 57.458 -0.173 RESID 354 (S): CB 65.347 65.347 64.768 0.579 RESID 354 (S): H 8.127 8.127 8.387 -0.260 RESID 355 (S): N 114.624 114.624 115.907 -1.283 RESID 355 (S): HA 4.106 4.106 4.238 -0.132 RESID 355 (S): C 171.639 171.639 172.077 -0.438 RESID 355 (S): CA 57.276 57.276 57.642 -0.366 RESID 355 (S): CB 64.539 64.539 64.222 0.317 RESID 355 (S): H 8.616 8.616 6.536 2.080 RESID 356 (S): N 116.467 116.467 116.368 0.099 RESID 356 (S): HA 4.241 4.241 5.111 -0.870 RESID 356 (S): C 173.820 173.820 173.151 0.669 RESID 356 (S): CA 59.074 59.074 58.124 0.950 RESID 356 (S): CB 63.741 63.741 63.666 0.075 RESID 356 (S): H 8.132 8.132 8.422 -0.290 RESID 357 (N): N 122.206 122.206 118.302 3.904 RESID 357 (N): HA 4.921 4.921 5.037 -0.116 RESID 357 (N): C 172.965 172.965 173.619 -0.654 RESID 357 (N): CA 52.447 52.447 52.766 -0.319 RESID 357 (N): CB 40.925 40.925 40.855 0.070 RESID 357 (N): H 8.511 8.511 8.039 0.472 RESID 358 (Y): N 127.519 127.519 122.348 5.171 RESID 358 (Y): HA 2.972 2.972 4.040 -1.067 RESID 358 (Y): C 176.522 176.522 175.916 0.606 RESID 358 (Y): CA 61.969 61.969 61.318 0.651 RESID 358 (Y): CB 37.711 37.711 39.915 -2.204 RESID 358 (Y): H 8.002 8.002 8.684 -0.682 RESID 359 (D): N 118.658 118.658 118.307 0.351 RESID 359 (D): HA 4.144 4.144 4.297 -0.153 RESID 359 (D): C 179.804 179.804 178.354 1.450 RESID 359 (D): CA 57.503 57.503 57.575 -0.072 RESID 359 (D): CB 40.178 40.178 39.626 0.552 RESID 359 (D): H 8.033 8.033 8.876 -0.843 RESID 360 (N): N 119.802 119.802 118.468 1.334 RESID 360 (N): HA 4.303 4.303 4.561 -0.258 RESID 360 (N): C 177.720 177.720 177.753 -0.033 RESID 360 (N): CA 55.450 55.450 55.285 0.165 RESID 360 (N): CB 37.763 37.763 38.007 -0.243 RESID 360 (N): H 8.380 8.380 8.519 -0.139 RESID 361 (L): N 121.625 121.625 121.049 0.576 RESID 361 (L): HA 4.097 4.097 4.219 -0.122 RESID 361 (L): C 177.738 177.738 178.421 -0.683 RESID 361 (L): CA 57.565 57.565 57.775 -0.210 RESID 361 (L): CB 42.728 42.728 41.645 1.083 RESID 361 (L): H 7.243 7.243 7.893 -0.650 RESID 362 (N): N 116.601 116.601 117.526 -0.925 RESID 362 (N): HA 4.145 4.145 4.261 -0.116 RESID 362 (N): C 177.253 177.253 178.295 -1.042 RESID 362 (N): CA 56.527 56.527 56.186 0.341 RESID 362 (N): CB 39.326 39.326 37.594 1.732 RESID 362 (N): H 8.284 8.284 8.428 -0.144 RESID 363 (G): N 104.958 104.958 107.748 -2.790 RESID 363 (G): C 176.323 176.323 175.610 0.713 RESID 363 (G): CA 46.839 46.839 46.988 -0.149 RESID 363 (G): H 8.334 8.334 7.994 0.340 RESID 364 (W): N 125.066 125.066 124.421 0.645 RESID 364 (W): HA 4.226 4.226 4.295 -0.069 RESID 364 (W): C 176.509 176.509 177.807 -1.298 RESID 364 (W): CA 61.489 61.489 60.459 1.030 RESID 364 (W): CB 27.876 27.876 29.397 -1.521 RESID 364 (W): H 7.833 7.833 7.396 0.437 RESID 365 (A): N 120.030 120.030 120.184 -0.154 RESID 365 (A): HA 2.994 2.994 3.353 -0.359 RESID 365 (A): C 179.186 179.186 179.409 -0.223 RESID 365 (A): CA 55.001 55.001 55.088 -0.087 RESID 365 (A): CB 17.088 17.088 18.003 -0.915 RESID 365 (A): H 7.701 7.701 8.471 -0.770 RESID 366 (K): N 115.064 115.064 115.724 -0.660 RESID 366 (K): HA 4.033 4.033 4.091 -0.058 RESID 366 (K): C 180.830 180.830 178.898 1.932 RESID 366 (K): CA 58.991 58.991 57.879 1.113 RESID 366 (K): CB 32.350 32.350 32.333 0.017 RESID 366 (K): H 7.562 7.562 7.575 -0.013 RESID 367 (K): N 123.180 123.180 121.040 2.140 RESID 367 (K): HA 3.907 3.907 4.007 -0.100 RESID 367 (K): C 178.319 178.319 178.498 -0.179 RESID 367 (K): CA 59.044 59.044 58.833 0.211 RESID 367 (K): CB 32.066 32.066 32.193 -0.127 RESID 367 (K): H 8.067 8.067 7.868 0.199 RESID 368 (E): N 114.882 114.882 115.493 -0.611 RESID 368 (E): HA 3.917 3.917 3.986 -0.069 RESID 368 (E): C 174.639 174.639 175.508 -0.869 RESID 368 (E): CA 55.016 55.016 56.927 -1.911 RESID 368 (E): CB 27.677 27.677 29.359 -1.682 RESID 368 (E): H 7.488 7.488 7.363 0.125 RESID 369 (N): N 114.944 114.944 115.302 -0.358 RESID 369 (N): HA 4.272 4.272 4.301 -0.029 RESID 369 (N): C 174.759 174.759 174.823 -0.064 RESID 369 (N): CA 53.704 53.704 52.955 0.749 RESID 369 (N): CB 37.059 37.059 37.394 -0.335 RESID 369 (N): H 7.772 7.772 7.314 0.458 RESID 370 (L): N 116.008 116.008 118.861 -2.853 RESID 370 (L): HA 4.120 4.120 4.035 0.085 RESID 370 (L): C 177.056 177.056 176.630 0.426 RESID 370 (L): CA 55.118 55.118 55.306 -0.188 RESID 370 (L): CB 41.917 41.917 41.330 0.588 RESID 370 (L): H 7.463 7.463 7.162 0.301 RESID 371 (K): N 120.012 120.012 122.612 -2.600 RESID 371 (K): HA 4.560 4.560 4.345 0.215 RESID 371 (K): C 176.481 176.481 176.583 -0.102 RESID 371 (K): CA 55.329 55.329 55.938 -0.609 RESID 371 (K): CB 34.555 34.555 33.079 1.476 RESID 371 (K): H 8.518 8.518 8.084 0.434 RESID 372 (N): N 117.610 117.610 119.906 -2.296 RESID 372 (N): HA 4.514 4.514 4.406 0.108 RESID 372 (N): C 173.445 173.445 173.251 0.194 RESID 372 (N): CA 53.437 53.437 53.670 -0.233 RESID 372 (N): CB 37.932 37.932 38.656 -0.724 RESID 372 (N): H 8.734 8.734 8.848 -0.114 RESID 373 (Y): N 117.151 117.151 118.179 -1.028 RESID 373 (Y): HA 5.395 5.395 5.048 0.347 RESID 373 (Y): C 173.549 173.549 174.023 -0.474 RESID 373 (Y): CA 55.782 55.782 56.756 -0.974 RESID 373 (Y): CB 40.411 40.411 40.189 0.222 RESID 373 (Y): H 7.570 7.570 7.613 -0.043 RESID 374 (V): N 120.887 120.887 121.965 -1.078 RESID 374 (V): HA 4.298 4.298 4.248 0.050 RESID 374 (V): C 174.289 174.289 175.063 -0.774 RESID 374 (V): CA 61.714 61.714 61.807 -0.093 RESID 374 (V): CB 36.584 36.584 34.920 1.664 RESID 374 (V): H 9.140 9.140 8.695 0.445 RESID 375 (V): N 126.060 126.060 127.236 -1.176 RESID 375 (V): HA 5.415 5.415 4.272 1.143 RESID 375 (V): C 175.803 175.803 175.810 -0.007 RESID 375 (V): CA 60.656 60.656 62.623 -1.967 RESID 375 (V): CB 32.736 32.736 31.766 0.970 RESID 375 (V): H 8.600 8.600 8.451 0.149 RESID 376 (Y): N 125.706 125.706 124.620 1.086 RESID 376 (Y): HA 5.422 5.422 4.874 0.548 RESID 376 (Y): C 172.139 172.139 173.376 -1.237 RESID 376 (Y): CA 55.129 55.129 55.672 -0.543 RESID 376 (Y): CB 41.657 41.657 39.828 1.829 RESID 376 (Y): H 9.292 9.292 8.160 1.132 RESID 377 (E): N 122.063 122.063 120.258 1.805 RESID 377 (E): HA 4.714 4.714 4.123 0.591 RESID 377 (E): C 175.011 175.011 175.512 -0.501 RESID 377 (E): CA 55.143 55.143 55.508 -0.365 RESID 377 (E): CB 32.659 32.659 30.452 2.207 RESID 377 (E): H 8.758 8.758 8.710 0.048 RESID 378 (T): N 122.855 122.855 120.587 2.268 RESID 378 (T): HA 4.848 4.848 4.575 0.273 RESID 378 (T): C 173.550 173.550 172.919 0.631 RESID 378 (T): CA 58.732 58.732 60.412 -1.680 RESID 378 (T): CB 70.181 70.181 71.259 -1.078 RESID 378 (T): H 9.160 9.160 7.652 1.508 RESID 379 (T): N 116.629 116.629 113.127 3.502 RESID 379 (T): HA 5.145 5.145 4.550 0.595 RESID 379 (T): C 173.973 173.973 173.507 0.466 RESID 379 (T): CA 60.517 60.517 60.157 0.360 RESID 379 (T): CB 71.582 71.582 70.679 0.903 RESID 379 (T): H 8.677 8.677 8.386 0.291 RESID 380 (R): N 124.546 124.546 126.374 -1.828 RESID 380 (R): HA 4.308 4.308 4.519 -0.211 RESID 380 (R): C 176.074 176.074 174.214 1.860 RESID 380 (R): CA 55.510 55.510 56.781 -1.271 RESID 380 (R): CB 32.473 32.473 31.204 1.269 RESID 380 (R): H 9.117 9.117 8.451 0.666 RESID 381 (N): HA 4.306 4.306 4.475 -0.169 RESID 381 (N): C 175.444 175.444 175.363 0.081 RESID 381 (N): CA 54.237 54.237 53.617 0.620 RESID 381 (N): CB 37.213 37.213 37.232 -0.019 RESID 382 (G): N 103.015 103.015 105.466 -2.451 RESID 382 (G): C 173.488 173.488 173.924 -0.436 RESID 382 (G): CA 45.473 45.473 46.408 -0.935 RESID 382 (G): H 8.639 8.639 8.642 -0.003 RESID 383 (Q): N 119.903 119.903 118.662 1.241 RESID 383 (Q): HA 5.000 5.000 4.651 0.349 RESID 383 (Q): C 172.730 172.730 173.476 -0.746 RESID 383 (Q): CA 52.691 52.691 52.717 -0.026 RESID 383 (Q): CB 30.711 30.711 29.852 0.859 RESID 383 (Q): H 7.697 7.697 7.714 -0.017 RESID 384 (P): HA 4.614 4.614 4.489 0.125 RESID 384 (P): C 175.576 175.576 175.430 0.146 RESID 384 (P): CA 64.002 64.002 62.883 1.119 RESID 384 (P): CB 32.545 32.545 32.051 0.494 RESID 385 (W): N 126.621 126.621 123.592 3.029 RESID 385 (W): HA 4.511 4.511 4.711 -0.200 RESID 385 (W): C 172.096 172.096 173.745 -1.649 RESID 385 (W): CA 56.082 56.082 55.512 0.570 RESID 385 (W): CB 34.174 34.174 32.812 1.362 RESID 385 (W): H 8.063 8.063 7.799 0.264 RESID 386 (Y): N 124.129 124.129 124.287 -0.158 RESID 386 (Y): HA 5.218 5.218 4.260 0.958 RESID 386 (Y): C 173.544 173.544 173.989 -0.445 RESID 386 (Y): CA 56.769 56.769 55.858 0.911 RESID 386 (Y): CB 40.433 40.433 36.678 3.755 RESID 386 (Y): H 7.954 7.954 7.896 0.058 RESID 387 (V): N 121.167 121.167 120.990 0.177 RESID 387 (V): HA 3.863 3.863 4.131 -0.268 RESID 387 (V): C 172.675 172.675 174.958 -2.283 RESID 387 (V): CA 61.257 61.257 60.359 0.898 RESID 387 (V): CB 34.133 34.133 33.217 0.916 RESID 387 (V): H 8.409 8.409 6.911 1.498 RESID 388 (L): N 127.479 127.479 129.779 -2.300 RESID 388 (L): HA 5.423 5.423 4.809 0.614 RESID 388 (L): CA 53.496 53.496 53.532 -0.037 RESID 388 (L): CB 44.755 44.755 41.624 3.131 RESID 388 (L): H 8.200 8.200 8.422 -0.222 RESID 389 (V): N 120.778 120.778 118.663 2.115 RESID 389 (V): HA 5.840 5.840 4.487 1.353 RESID 389 (V): C 174.934 174.934 175.980 -1.046 RESID 389 (V): CA 57.827 57.827 60.893 -3.066 RESID 389 (V): CB 33.693 33.693 32.980 0.714 RESID 389 (V): H 9.314 9.314 8.150 1.164 RESID 390 (S): N 113.588 113.588 120.371 -6.783 RESID 390 (S): HA 4.850 4.850 4.699 0.151 RESID 390 (S): C 174.691 174.691 175.336 -0.645 RESID 390 (S): CA 58.213 58.213 56.851 1.362 RESID 390 (S): CB 66.007 66.007 62.562 3.445 RESID 390 (S): H 8.803 8.803 8.504 0.299 RESID 391 (G): N 115.161 115.161 115.982 -0.821 RESID 391 (G): C 172.208 172.208 172.805 -0.597 RESID 391 (G): CA 44.325 44.325 45.850 -1.525 RESID 391 (G): H 8.436 8.436 8.222 0.214 RESID 392 (V): N 117.033 117.033 117.078 -0.045 RESID 392 (V): HA 4.480 4.480 4.292 0.188 RESID 392 (V): C 174.635 174.635 174.304 0.331 RESID 392 (V): CA 62.203 62.203 60.170 2.033 RESID 392 (V): CB 34.237 34.237 34.361 -0.124 RESID 392 (V): H 7.188 7.188 7.589 -0.401 RESID 393 (Y): N 124.867 124.867 123.735 1.132 RESID 393 (Y): HA 4.801 4.801 4.784 0.017 RESID 393 (Y): C 175.550 175.550 176.914 -1.364 RESID 393 (Y): CA 56.285 56.285 57.318 -1.032 RESID 393 (Y): CB 42.543 42.543 40.143 2.400 RESID 393 (Y): H 9.517 9.517 8.333 1.184 RESID 394 (A): N 124.217 124.217 128.244 -4.027 RESID 394 (A): HA 2.771 2.771 3.629 -0.858 RESID 394 (A): C 175.911 175.911 177.050 -1.139 RESID 394 (A): CA 53.257 53.257 54.974 -1.717 RESID 394 (A): CB 19.021 19.021 18.867 0.154 RESID 394 (A): H 8.984 8.984 8.916 0.068 RESID 395 (S): N 106.325 106.325 109.291 -2.966 RESID 395 (S): HA 4.769 4.769 5.136 -0.367 RESID 395 (S): C 173.686 173.686 175.462 -1.776 RESID 395 (S): CA 56.031 56.031 56.098 -0.067 RESID 395 (S): CB 66.773 66.773 65.716 1.057 RESID 395 (S): H 7.251 7.251 7.605 -0.354 RESID 396 (K): N 123.531 123.531 121.032 2.499 RESID 396 (K): HA 2.894 2.894 3.480 -0.586 RESID 396 (K): C 178.040 178.040 177.969 0.071 RESID 396 (K): CA 59.543 59.543 59.150 0.393 RESID 396 (K): CB 31.636 31.636 31.550 0.086 RESID 396 (K): H 8.742 8.742 8.395 0.347 RESID 397 (E): N 118.740 118.740 118.283 0.457 RESID 397 (E): HA 3.814 3.814 3.858 -0.044 RESID 397 (E): C 179.136 179.136 179.333 -0.197 RESID 397 (E): CA 60.077 60.077 59.194 0.882 RESID 397 (E): CB 28.748 28.748 28.685 0.063 RESID 397 (E): H 8.529 8.529 7.999 0.530 RESID 398 (E): N 119.987 119.987 119.007 0.980 RESID 398 (E): HA 3.835 3.835 3.998 -0.163 RESID 398 (E): C 178.564 178.564 177.754 0.810 RESID 398 (E): CA 59.362 59.362 58.490 0.872 RESID 398 (E): CB 30.431 30.431 29.089 1.342 RESID 398 (E): H 7.804 7.804 8.379 -0.575 RESID 399 (A): N 122.630 122.630 119.054 3.576 RESID 399 (A): HA 2.588 2.588 3.160 -0.572 RESID 399 (A): C 177.764 177.764 178.084 -0.320 RESID 399 (A): CA 54.361 54.361 53.670 0.690 RESID 399 (A): CB 17.665 17.665 18.723 -1.058 RESID 399 (A): H 7.294 7.294 7.331 -0.037 RESID 400 (K): N 115.403 115.403 119.329 -3.926 RESID 400 (K): HA 3.770 3.770 3.973 -0.203 RESID 400 (K): C 180.700 180.700 178.848 1.852 RESID 400 (K): CA 59.542 59.542 59.103 0.439 RESID 400 (K): CB 31.833 31.833 32.343 -0.510 RESID 400 (K): H 8.001 8.001 8.029 -0.028 RESID 401 (K): N 119.756 119.756 119.254 0.502 RESID 401 (K): HA 3.969 3.969 4.014 -0.045 RESID 401 (K): C 178.347 178.347 178.433 -0.086 RESID 401 (K): CA 58.976 58.976 58.516 0.460 RESID 401 (K): CB 32.298 32.298 31.951 0.347 RESID 401 (K): H 7.788 7.788 7.556 0.232 RESID 402 (A): N 120.725 120.725 121.347 -0.622 RESID 402 (A): HA 4.143 4.143 4.073 0.070 RESID 402 (A): C 180.118 180.118 179.263 0.855 RESID 402 (A): CA 53.772 53.772 54.425 -0.653 RESID 402 (A): CB 18.469 18.469 17.786 0.683 RESID 402 (A): H 7.334 7.334 7.461 -0.127 RESID 403 (V): N 120.431 120.431 119.156 1.275 RESID 403 (V): HA 3.362 3.362 3.607 -0.245 RESID 403 (V): C 177.205 177.205 178.465 -1.260 RESID 403 (V): CA 66.728 66.728 66.487 0.241 RESID 403 (V): CB 31.733 31.733 31.160 0.574 RESID 403 (V): H 7.480 7.480 7.991 -0.511 RESID 404 (S): N 110.126 110.126 113.917 -3.791 RESID 404 (S): HA 4.143 4.143 4.088 0.055 RESID 404 (S): C 174.813 174.813 175.810 -0.997 RESID 404 (S): CA 60.751 60.751 61.470 -0.719 RESID 404 (S): CB 63.287 63.287 62.824 0.463 RESID 404 (S): H 7.326 7.326 8.641 -1.315 RESID 405 (T): N 110.438 110.438 113.523 -3.085 RESID 405 (T): HA 4.461 4.461 4.068 0.393 RESID 405 (T): C 175.081 175.081 175.694 -0.613 RESID 405 (T): CA 61.761 61.761 64.322 -2.561 RESID 405 (T): CB 69.795 69.795 68.947 0.848 RESID 405 (T): H 7.634 7.634 7.600 0.034 RESID 406 (L): N 123.244 123.244 123.247 -0.003 RESID 406 (L): HA 4.640 4.640 4.604 0.036 RESID 406 (L): C 174.599 174.599 175.154 -0.555 RESID 406 (L): CA 53.295 53.295 53.068 0.227 RESID 406 (L): CB 40.709 40.709 41.339 -0.630 RESID 406 (L): H 7.478 7.478 7.836 -0.358 RESID 407 (P): HA 4.493 4.493 4.536 -0.043 RESID 407 (P): C 177.743 177.743 177.423 0.320 RESID 407 (P): CA 63.144 63.144 62.284 0.860 RESID 407 (P): CB 32.921 32.921 32.583 0.338 RESID 408 (A): N 128.809 128.809 122.865 5.944 RESID 408 (A): HA 3.946 3.946 3.999 -0.053 RESID 408 (A): C 180.517 180.517 179.360 1.157 RESID 408 (A): CA 56.505 56.505 55.690 0.815 RESID 408 (A): CB 18.345 18.345 18.160 0.185 RESID 408 (A): H 9.168 9.168 8.591 0.577 RESID 409 (D): N 116.520 116.520 118.825 -2.305 RESID 409 (D): HA 4.462 4.462 4.412 0.050 RESID 409 (D): C 178.081 178.081 178.548 -0.467 RESID 409 (D): CA 56.935 56.935 57.227 -0.292 RESID 409 (D): CB 40.359 40.359 39.912 0.447 RESID 409 (D): H 9.359 9.359 8.656 0.703 RESID 410 (V): N 117.452 117.452 118.127 -0.675 RESID 410 (V): HA 4.089 4.089 4.086 0.003 RESID 410 (V): C 178.675 178.675 178.238 0.437 RESID 410 (V): CA 64.875 64.875 65.275 -0.399 RESID 410 (V): CB 31.285 31.285 32.055 -0.770 RESID 410 (V): H 7.355 7.355 8.110 -0.755 RESID 411 (Q): N 119.387 119.387 119.541 -0.154 RESID 411 (Q): HA 3.644 3.644 4.193 -0.549 RESID 411 (Q): C 179.168 179.168 177.646 1.522 RESID 411 (Q): CA 60.712 60.712 57.803 2.909 RESID 411 (Q): CB 28.510 28.510 28.289 0.221 RESID 411 (Q): H 8.271 8.271 8.255 0.016 RESID 412 (A): N 118.634 118.634 122.509 -3.875 RESID 412 (A): HA 4.265 4.265 4.285 -0.020 RESID 412 (A): C 177.949 177.949 178.335 -0.386 RESID 412 (A): CA 53.941 53.941 54.103 -0.162 RESID 412 (A): CB 18.327 18.327 18.559 -0.232 RESID 412 (A): H 7.794 7.794 8.266 -0.472 RESID 413 (K): N 115.842 115.842 115.742 0.100 RESID 413 (K): HA 4.332 4.332 4.213 0.119 RESID 413 (K): C 175.829 175.829 176.033 -0.204 RESID 413 (K): CA 55.370 55.370 55.242 0.128 RESID 413 (K): CB 31.484 31.484 31.530 -0.046 RESID 413 (K): H 7.398 7.398 7.490 -0.092 RESID 414 (N): N 113.776 113.776 116.806 -3.030 RESID 414 (N): HA 4.536 4.536 4.546 -0.010 RESID 414 (N): C 171.075 171.075 173.466 -2.391 RESID 414 (N): CA 54.063 54.063 53.381 0.682 RESID 414 (N): CB 37.081 37.081 36.546 0.535 RESID 414 (N): H 8.178 8.178 7.612 0.566 RESID 415 (P): HA 5.002 5.002 4.451 0.551 RESID 415 (P): C 175.682 175.682 175.731 -0.049 RESID 415 (P): CA 63.490 63.490 63.308 0.182 RESID 415 (P): CB 33.585 33.585 32.324 1.261 RESID 416 (W): N 117.925 117.925 121.103 -3.178 RESID 416 (W): HA 5.017 5.017 4.959 0.058 RESID 416 (W): C 173.607 173.607 174.508 -0.901 RESID 416 (W): CA 53.995 53.995 54.705 -0.710 RESID 416 (W): CB 31.507 31.507 29.996 1.511 RESID 416 (W): H 7.921 7.921 8.290 -0.369 RESID 417 (A): N 123.924 123.924 126.558 -2.634 RESID 417 (A): HA 4.755 4.755 4.061 0.694 RESID 417 (A): C 174.171 174.171 176.597 -2.426 RESID 417 (A): CA 51.637 51.637 52.659 -1.022 RESID 417 (A): CB 19.468 19.468 19.187 0.281 RESID 417 (A): H 8.878 8.878 8.507 0.371 RESID 418 (K): N 129.441 129.441 120.514 8.927 RESID 418 (K): HA 5.021 5.021 4.337 0.684 RESID 418 (K): C 173.451 173.451 173.503 -0.052 RESID 418 (K): CA 52.564 52.564 53.412 -0.848 RESID 418 (K): CB 36.983 36.983 32.025 4.958 RESID 418 (K): H 9.235 9.235 8.215 1.020 RESID 419 (P): HA 3.764 3.764 3.985 -0.221 RESID 419 (P): C 178.893 178.893 177.967 0.926 RESID 419 (P): CA 62.895 62.895 62.210 0.685 RESID 419 (P): CB 32.720 32.720 32.317 0.403 RESID 420 (L): N 126.746 126.746 120.303 6.443 RESID 420 (L): HA 3.803 3.803 4.104 -0.301 RESID 420 (L): C 179.040 179.040 177.901 1.139 RESID 420 (L): CA 57.368 57.368 55.947 1.421 RESID 420 (L): CB 39.941 39.941 41.067 -1.126 RESID 420 (L): H 9.179 9.179 8.321 0.858 RESID 421 (R): N 118.262 118.262 116.653 1.609 RESID 421 (R): HA 4.059 4.059 4.167 -0.108 RESID 421 (R): C 178.140 178.140 176.855 1.285 RESID 421 (R): CA 59.093 59.093 57.139 1.954 RESID 421 (R): CB 29.956 29.956 29.841 0.115 RESID 421 (R): H 8.014 8.014 7.874 0.140 RESID 422 (Q): N 116.539 116.539 119.339 -2.800 RESID 422 (Q): HA 4.210 4.210 4.293 -0.083 RESID 422 (Q): C 177.594 177.594 177.778 -0.184 RESID 422 (Q): CA 57.733 57.733 58.268 -0.535 RESID 422 (Q): CB 29.178 29.178 29.897 -0.719 RESID 422 (Q): H 7.258 7.258 7.676 -0.418 RESID 423 (V): N 119.665 119.665 118.145 1.520 RESID 423 (V): HA 3.548 3.548 3.961 -0.413 RESID 423 (V): C 177.040 177.040 177.339 -0.299 RESID 423 (V): CA 65.447 65.447 64.082 1.365 RESID 423 (V): CB 32.553 32.553 31.076 1.477 RESID 423 (V): H 7.090 7.090 7.759 -0.669 RESID 424 (Q): N 115.032 115.032 117.304 -2.272 RESID 424 (Q): HA 3.565 3.565 3.948 -0.383 RESID 424 (Q): C 177.994 177.994 176.701 1.293 RESID 424 (Q): CA 58.883 58.883 58.197 0.686 RESID 424 (Q): CB 27.060 27.060 27.282 -0.222 RESID 424 (Q): H 8.553 8.553 8.428 0.125 RESID 425 (A): N 120.742 120.742 121.626 -0.884 RESID 425 (A): HA 4.158 4.158 4.090 0.068 RESID 425 (A): C 178.545 178.545 179.306 -0.761 RESID 425 (A): CA 54.275 54.275 54.965 -0.690 RESID 425 (A): CB 18.322 18.322 19.061 -0.739 RESID 425 (A): H 7.366 7.366 7.285 0.081 RESID 426 (D): N 117.066 117.066 118.509 -1.443 RESID 426 (D): HA 4.708 4.708 4.394 0.314 RESID 426 (D): C 176.876 176.876 176.484 0.392 RESID 426 (D): CA 55.223 55.223 55.522 -0.299 RESID 426 (D): CB 42.500 42.500 40.374 2.126 RESID 426 (D): H 7.628 7.628 8.542 -0.914 RESID 427 (L): N 119.853 119.853 122.158 -2.305 RESID 427 (L): HA 4.299 4.299 4.376 -0.077 RESID 427 (L): C 176.118 176.118 175.638 0.480 RESID 427 (L): CA 54.986 54.986 55.172 -0.186 RESID 427 (L): CB 42.078 42.078 42.331 -0.253 RESID 427 (L): H 7.242 7.242 7.749 -0.507 N HA C CA CB H RESID 325 (G): 3.931 ----- -0.723 -0.524 ----- 0.393 RESID 326 (S): 2.143 0.063 0.357 -0.582 0.532 0.057 RESID 332 (H): ----- 0.160 1.044 -0.198 -0.766 ----- RESID 333 (G): -2.093 ----- 0.402 0.641 ----- -0.017 RESID 334 (S): 1.328 1.177 1.339 0.376 1.959 2.023 RESID 335 (N): -3.472 0.015 0.497 -0.380 -0.449 0.297 RESID 336 (N): 0.573 0.030 0.921 0.268 -0.477 -0.149 RESID 337 (N): 0.997 0.115 0.166 0.369 0.715 0.029 RESID 338 (G): 3.088 ----- 0.058 0.253 ----- -0.216 RESID 339 (S): -1.534 0.032 0.338 -0.723 0.093 0.144 RESID 340 (L): 1.377 -0.189 -0.525 0.264 0.281 0.040 RESID 341 (K): -2.829 -0.225 -1.019 0.532 0.565 0.213 RESID 342 (S): -2.468 0.046 0.224 -0.294 0.661 -0.050 RESID 343 (A): 2.615 -0.195 -0.572 0.334 -1.193 -0.489 RESID 344 (P): ----- -0.304 0.502 0.422 -1.022 ----- RESID 345 (S): -1.968 -0.368 -1.056 0.727 0.194 -0.096 RESID 346 (S): -5.125 -0.031 0.694 -2.120 0.518 -0.447 RESID 347 (H): 3.420 -0.406 -1.024 0.196 1.262 0.114 RESID 348 (Y): -4.300 0.242 -0.396 0.277 1.815 0.991 RESID 349 (T): -1.592 0.204 -0.611 -2.161 1.237 0.454 RESID 350 (L): -3.575 0.624 -0.329 -1.530 2.395 -0.226 RESID 351 (Q): 5.375 -0.069 0.152 0.780 -3.183 0.713 RESID 352 (L): 4.174 -0.619 1.553 1.588 -0.216 0.290 RESID 353 (S): -9.087 -0.546 -1.364 -0.205 -1.915 -0.505 RESID 354 (S): -4.493 0.956 -0.125 -0.173 0.579 -0.260 RESID 355 (S): -1.283 -0.132 -0.438 -0.366 0.317 2.080 RESID 356 (S): 0.099 -0.870 0.669 0.950 0.075 -0.290 RESID 357 (N): 3.904 -0.116 -0.654 -0.319 0.070 0.472 RESID 358 (Y): 5.171 -1.067 0.606 0.651 -2.204 -0.682 RESID 359 (D): 0.351 -0.153 1.450 -0.072 0.552 -0.843 RESID 360 (N): 1.334 -0.258 -0.033 0.165 -0.243 -0.139 RESID 361 (L): 0.576 -0.122 -0.683 -0.210 1.083 -0.650 RESID 362 (N): -0.925 -0.116 -1.042 0.341 1.732 -0.144 RESID 363 (G): -2.790 ----- 0.713 -0.149 ----- 0.340 RESID 364 (W): 0.645 -0.069 -1.298 1.030 -1.521 0.437 RESID 365 (A): -0.154 -0.359 -0.223 -0.087 -0.915 -0.770 RESID 366 (K): -0.660 -0.058 1.932 1.113 0.017 -0.013 RESID 367 (K): 2.140 -0.100 -0.179 0.211 -0.127 0.199 RESID 368 (E): -0.611 -0.069 -0.869 -1.911 -1.682 0.125 RESID 369 (N): -0.358 -0.029 -0.064 0.749 -0.335 0.458 RESID 370 (L): -2.853 0.085 0.426 -0.188 0.588 0.301 RESID 371 (K): -2.600 0.215 -0.102 -0.609 1.476 0.434 RESID 372 (N): -2.296 0.108 0.194 -0.233 -0.724 -0.114 RESID 373 (Y): -1.028 0.347 -0.474 -0.974 0.222 -0.043 RESID 374 (V): -1.078 0.050 -0.774 -0.093 1.664 0.445 RESID 375 (V): -1.176 1.143 -0.007 -1.967 0.970 0.149 RESID 376 (Y): 1.086 0.548 -1.237 -0.543 1.829 1.132 RESID 377 (E): 1.805 0.591 -0.501 -0.365 2.207 0.048 RESID 378 (T): 2.268 0.273 0.631 -1.680 -1.078 1.508 RESID 379 (T): 3.502 0.595 0.466 0.360 0.903 0.291 RESID 380 (R): -1.828 -0.211 1.860 -1.271 1.269 0.666 RESID 381 (N): ----- -0.169 0.081 0.620 -0.019 ----- RESID 382 (G): -2.451 ----- -0.436 -0.935 ----- -0.003 RESID 383 (Q): 1.241 0.349 -0.746 -0.026 0.859 -0.017 RESID 384 (P): ----- 0.125 0.146 1.119 0.494 ----- RESID 385 (W): 3.029 -0.200 -1.649 0.570 1.362 0.264 RESID 386 (Y): -0.158 0.958 -0.445 0.911 3.755 0.058 RESID 387 (V): 0.177 -0.268 -2.283 0.898 0.916 1.498 RESID 388 (L): -2.300 0.614 ----- -0.037 3.131 -0.222 RESID 389 (V): 2.115 1.353 -1.046 -3.066 0.714 1.164 RESID 390 (S): -6.783 0.151 -0.645 1.362 3.445 0.299 RESID 391 (G): -0.821 ----- -0.597 -1.525 ----- 0.214 RESID 392 (V): -0.045 0.188 0.331 2.033 -0.124 -0.401 RESID 393 (Y): 1.132 0.017 -1.364 -1.032 2.400 1.184 RESID 394 (A): -4.027 -0.858 -1.139 -1.717 0.154 0.068 RESID 395 (S): -2.966 -0.367 -1.776 -0.067 1.057 -0.354 RESID 396 (K): 2.499 -0.586 0.071 0.393 0.086 0.347 RESID 397 (E): 0.457 -0.044 -0.197 0.882 0.063 0.530 RESID 398 (E): 0.980 -0.163 0.810 0.872 1.342 -0.575 RESID 399 (A): 3.576 -0.572 -0.320 0.690 -1.058 -0.037 RESID 400 (K): -3.926 -0.203 1.852 0.439 -0.510 -0.028 RESID 401 (K): 0.502 -0.045 -0.086 0.460 0.347 0.232 RESID 402 (A): -0.622 0.070 0.855 -0.653 0.683 -0.127 RESID 403 (V): 1.275 -0.245 -1.260 0.241 0.574 -0.511 RESID 404 (S): -3.791 0.055 -0.997 -0.719 0.463 -1.315 RESID 405 (T): -3.085 0.393 -0.613 -2.561 0.848 0.034 RESID 406 (L): -0.003 0.036 -0.555 0.227 -0.630 -0.358 RESID 407 (P): ----- -0.043 0.320 0.860 0.338 ----- RESID 408 (A): 5.944 -0.053 1.157 0.815 0.185 0.577 RESID 409 (D): -2.305 0.050 -0.467 -0.292 0.447 0.703 RESID 410 (V): -0.675 0.003 0.437 -0.399 -0.770 -0.755 RESID 411 (Q): -0.154 -0.549 1.522 2.909 0.221 0.016 RESID 412 (A): -3.875 -0.020 -0.386 -0.162 -0.232 -0.472 RESID 413 (K): 0.100 0.119 -0.204 0.128 -0.046 -0.092 RESID 414 (N): -3.030 -0.010 -2.391 0.682 0.535 0.566 RESID 415 (P): ----- 0.551 -0.049 0.182 1.261 ----- RESID 416 (W): -3.178 0.058 -0.901 -0.710 1.511 -0.369 RESID 417 (A): -2.634 0.694 -2.426 -1.022 0.281 0.371 RESID 418 (K): 8.927 0.684 -0.052 -0.848 4.958 1.020 RESID 419 (P): ----- -0.221 0.926 0.685 0.403 ----- RESID 420 (L): 6.443 -0.301 1.139 1.421 -1.126 0.858 RESID 421 (R): 1.609 -0.108 1.285 1.954 0.115 0.140 RESID 422 (Q): -2.800 -0.083 -0.184 -0.535 -0.719 -0.418 RESID 423 (V): 1.520 -0.413 -0.299 1.365 1.477 -0.669 RESID 424 (Q): -2.272 -0.383 1.293 0.686 -0.222 0.125 RESID 425 (A): -0.884 0.068 -0.761 -0.690 -0.739 0.081 RESID 426 (D): -1.443 0.314 0.392 -0.299 2.126 -0.914 RESID 427 (L): -2.305 -0.077 0.480 -0.186 -0.253 -0.507 DATA CS_STAT_INFO N RMS: 2.954 ppm Count: 92 Average Difference: 0.255 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 105 Average Difference: -0.042 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 98 Average Difference: 0.095 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 99 Average Difference: 0.025 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.321 ppm Count: 93 Average Difference: -0.439 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 92 Average Difference: -0.117 +/- 0.594 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 124.330 -2.447 RESID 324 (R): HA 4.344 4.344 4.432 -0.088 RESID 324 (R): C 176.887 176.887 175.644 1.243 RESID 324 (R): CA 56.505 56.505 55.708 0.797 RESID 324 (R): CB 30.734 30.734 28.105 2.629 RESID 324 (R): H 8.373 8.373 8.445 -0.072 RESID 325 (G): N 111.231 111.231 108.947 2.284 RESID 325 (G): C 174.037 174.037 173.806 0.231 RESID 325 (G): CA 45.228 45.228 45.061 0.167 RESID 325 (G): H 8.683 8.683 8.293 0.390 RESID 326 (S): N 115.541 115.541 119.721 -4.180 RESID 326 (S): HA 4.377 4.377 4.144 0.233 RESID 326 (S): C 174.454 174.454 174.240 0.214 RESID 326 (S): CA 58.315 58.315 58.273 0.042 RESID 326 (S): CB 63.902 63.902 63.677 0.225 RESID 326 (S): H 8.237 8.237 7.992 0.245 RESID 332 (H): HA 4.580 4.580 4.283 0.297 RESID 332 (H): C 175.292 175.292 176.714 -1.422 RESID 332 (H): CA 55.946 55.946 55.341 0.605 RESID 332 (H): CB 30.123 30.123 29.253 0.870 RESID 333 (G): N 110.527 110.527 109.568 0.959 RESID 333 (G): C 174.126 174.126 174.334 -0.208 RESID 333 (G): CA 45.327 45.327 45.414 -0.087 RESID 333 (G): H 8.540 8.540 8.001 0.539 RESID 334 (S): N 115.752 115.752 117.379 -1.627 RESID 334 (S): HA 4.436 4.436 3.935 0.501 RESID 334 (S): C 174.538 174.538 173.699 0.839 RESID 334 (S): CA 58.486 58.486 58.158 0.328 RESID 334 (S): CB 63.927 63.927 61.437 2.490 RESID 334 (S): H 8.356 8.356 8.303 0.053 RESID 335 (N): N 120.410 120.410 119.673 0.737 RESID 335 (N): HA 4.729 4.729 4.646 0.083 RESID 335 (N): C 175.116 175.116 175.676 -0.560 RESID 335 (N): CA 53.386 53.386 53.149 0.237 RESID 335 (N): CB 38.668 38.668 39.335 -0.667 RESID 335 (N): H 8.575 8.575 8.135 0.440 RESID 336 (N): N 119.094 119.094 120.980 -1.886 RESID 336 (N): HA 4.729 4.729 4.592 0.137 RESID 336 (N): C 175.395 175.395 174.259 1.136 RESID 336 (N): CA 53.385 53.385 53.842 -0.457 RESID 336 (N): CB 38.669 38.669 39.177 -0.508 RESID 336 (N): H 8.447 8.447 8.746 -0.299 RESID 337 (N): N 118.915 118.915 117.611 1.304 RESID 337 (N): HA 4.534 4.534 4.831 -0.297 RESID 337 (N): C 176.390 176.390 174.310 2.080 RESID 337 (N): CA 53.991 53.991 53.282 0.709 RESID 337 (N): CB 38.621 38.621 41.206 -2.585 RESID 337 (N): H 8.446 8.446 7.924 0.522 RESID 338 (G): N 108.851 108.851 110.071 -1.220 RESID 338 (G): C 175.459 175.459 175.364 0.095 RESID 338 (G): CA 46.752 46.752 45.710 1.042 RESID 338 (G): H 8.454 8.454 8.235 0.219 RESID 339 (S): N 116.218 116.218 117.761 -1.543 RESID 339 (S): HA 4.229 4.229 4.536 -0.307 RESID 339 (S): C 175.869 175.869 176.009 -0.140 RESID 339 (S): CA 59.759 59.759 58.114 1.645 RESID 339 (S): CB 62.973 62.973 62.903 0.070 RESID 339 (S): H 8.170 8.170 8.417 -0.247 RESID 340 (L): N 121.515 121.515 123.436 -1.921 RESID 340 (L): HA 4.002 4.002 4.019 -0.017 RESID 340 (L): C 178.399 178.399 177.071 1.328 RESID 340 (L): CA 57.151 57.151 57.279 -0.128 RESID 340 (L): CB 42.076 42.076 41.950 0.126 RESID 340 (L): H 7.790 7.790 7.772 0.018 RESID 341 (K): N 117.145 117.145 116.069 1.076 RESID 341 (K): HA 3.808 3.808 4.120 -0.312 RESID 341 (K): C 176.960 176.960 178.124 -1.164 RESID 341 (K): CA 59.192 59.192 58.309 0.883 RESID 341 (K): CB 32.793 32.793 32.563 0.230 RESID 341 (K): H 7.893 7.893 7.647 0.246 RESID 342 (S): N 110.377 110.377 115.281 -4.904 RESID 342 (S): HA 4.369 4.369 4.381 -0.012 RESID 342 (S): C 173.735 173.735 173.227 0.508 RESID 342 (S): CA 58.141 58.141 57.812 0.329 RESID 342 (S): CB 63.900 63.900 61.647 2.253 RESID 342 (S): H 7.546 7.546 8.130 -0.584 RESID 343 (A): N 125.662 125.662 124.671 0.991 RESID 343 (A): HA 4.362 4.362 4.636 -0.274 RESID 343 (A): C 174.051 174.051 174.675 -0.624 RESID 343 (A): CA 50.572 50.572 49.648 0.924 RESID 343 (A): CB 18.134 18.134 20.273 -2.139 RESID 343 (A): H 6.852 6.852 7.692 -0.840 RESID 344 (P): HA 4.238 4.238 4.389 -0.151 RESID 344 (P): C 178.184 178.184 176.154 2.030 RESID 344 (P): CA 63.082 63.082 62.760 0.322 RESID 344 (P): CB 31.604 31.604 30.712 0.892 RESID 345 (S): N 118.662 118.662 117.615 1.047 RESID 345 (S): HA 3.825 3.825 4.279 -0.454 RESID 345 (S): C 174.231 174.231 176.369 -2.138 RESID 345 (S): CA 60.892 60.892 59.688 1.204 RESID 345 (S): CB 63.223 63.223 63.699 -0.476 RESID 345 (S): H 8.566 8.566 8.133 0.433 RESID 346 (S): N 111.938 111.938 118.405 -6.467 RESID 346 (S): HA 4.383 4.383 4.332 0.051 RESID 346 (S): C 175.152 175.152 174.426 0.726 RESID 346 (S): CA 58.247 58.247 60.221 -1.974 RESID 346 (S): CB 63.958 63.958 63.420 0.538 RESID 346 (S): H 7.675 7.675 8.595 -0.920 RESID 347 (H): N 122.882 122.882 118.074 4.808 RESID 347 (H): HA 4.850 4.850 4.647 0.203 RESID 347 (H): C 173.574 173.574 174.664 -1.090 RESID 347 (H): CA 56.075 56.075 56.416 -0.341 RESID 347 (H): CB 31.848 31.848 30.744 1.104 RESID 347 (H): H 7.628 7.628 7.758 -0.130 RESID 348 (Y): N 117.921 117.921 120.982 -3.061 RESID 348 (Y): HA 4.989 4.989 4.717 0.272 RESID 348 (Y): C 174.086 174.086 174.583 -0.497 RESID 348 (Y): CA 58.187 58.187 57.880 0.307 RESID 348 (Y): CB 43.834 43.834 42.356 1.478 RESID 348 (Y): H 9.606 9.606 8.300 1.306 RESID 349 (T): N 115.914 115.914 115.538 0.376 RESID 349 (T): HA 5.027 5.027 4.806 0.221 RESID 349 (T): C 172.904 172.904 173.501 -0.597 RESID 349 (T): CA 58.835 58.835 62.001 -3.166 RESID 349 (T): CB 70.587 70.587 70.239 0.348 RESID 349 (T): H 8.974 8.974 8.380 0.594 RESID 350 (L): N 123.392 123.392 125.114 -1.722 RESID 350 (L): HA 4.989 4.989 4.175 0.814 RESID 350 (L): C 176.111 176.111 176.382 -0.271 RESID 350 (L): CA 53.098 53.098 55.849 -2.752 RESID 350 (L): CB 44.870 44.870 42.116 2.754 RESID 350 (L): H 8.249 8.249 8.506 -0.257 RESID 351 (Q): N 122.797 122.797 116.571 6.226 RESID 351 (Q): HA 4.553 4.553 4.539 0.014 RESID 351 (Q): C 175.435 175.435 175.672 -0.237 RESID 351 (Q): CA 55.943 55.943 54.118 1.825 RESID 351 (Q): CB 27.231 27.231 30.971 -3.740 RESID 351 (Q): H 8.915 8.915 7.941 0.974 RESID 352 (L): N 125.239 125.239 126.761 -1.522 RESID 352 (L): HA 4.367 4.367 4.434 -0.067 RESID 352 (L): C 177.250 177.250 176.273 0.977 RESID 352 (L): CA 56.101 56.101 57.084 -0.983 RESID 352 (L): CB 43.100 43.100 43.005 0.094 RESID 352 (L): H 8.920 8.920 8.376 0.544 RESID 353 (S): N 106.816 106.816 107.485 -0.669 RESID 353 (S): HA 4.493 4.493 4.564 -0.071 RESID 353 (S): C 171.831 171.831 172.383 -0.552 RESID 353 (S): CA 57.160 57.160 58.037 -0.877 RESID 353 (S): CB 64.360 64.360 63.999 0.360 RESID 353 (S): H 7.548 7.548 7.981 -0.433 RESID 354 (S): N 113.518 113.518 114.924 -1.406 RESID 354 (S): HA 5.026 5.026 4.346 0.680 RESID 354 (S): C 172.512 172.512 171.747 0.765 RESID 354 (S): CA 57.285 57.285 56.174 1.111 RESID 354 (S): CB 65.347 65.347 64.443 0.904 RESID 354 (S): H 8.127 8.127 7.922 0.205 RESID 355 (S): N 114.624 114.624 115.441 -0.817 RESID 355 (S): HA 4.106 4.106 4.197 -0.091 RESID 355 (S): C 171.639 171.639 171.570 0.069 RESID 355 (S): CA 57.276 57.276 57.381 -0.105 RESID 355 (S): CB 64.539 64.539 63.593 0.946 RESID 355 (S): H 8.616 8.616 5.996 2.620 RESID 356 (S): N 116.467 116.467 115.671 0.796 RESID 356 (S): HA 4.241 4.241 5.032 -0.791 RESID 356 (S): C 173.820 173.820 173.384 0.436 RESID 356 (S): CA 59.074 59.074 58.172 0.902 RESID 356 (S): CB 63.741 63.741 63.830 -0.089 RESID 356 (S): H 8.132 8.132 8.357 -0.225 RESID 357 (N): N 122.206 122.206 119.774 2.432 RESID 357 (N): HA 4.921 4.921 5.171 -0.250 RESID 357 (N): C 172.965 172.965 173.968 -1.003 RESID 357 (N): CA 52.447 52.447 53.302 -0.855 RESID 357 (N): CB 40.925 40.925 41.413 -0.487 RESID 357 (N): H 8.511 8.511 8.215 0.296 RESID 358 (Y): N 127.519 127.519 124.979 2.540 RESID 358 (Y): HA 2.972 2.972 3.799 -0.827 RESID 358 (Y): C 176.522 176.522 176.350 0.172 RESID 358 (Y): CA 61.969 61.969 62.385 -0.416 RESID 358 (Y): CB 37.711 37.711 38.628 -0.917 RESID 358 (Y): H 8.002 8.002 8.848 -0.846 RESID 359 (D): N 118.658 118.658 119.399 -0.741 RESID 359 (D): HA 4.144 4.144 4.297 -0.153 RESID 359 (D): C 179.804 179.804 178.311 1.493 RESID 359 (D): CA 57.503 57.503 58.295 -0.792 RESID 359 (D): CB 40.178 40.178 40.543 -0.365 RESID 359 (D): H 8.033 8.033 8.574 -0.541 RESID 360 (N): N 119.802 119.802 116.694 3.108 RESID 360 (N): HA 4.303 4.303 4.542 -0.239 RESID 360 (N): C 177.720 177.720 177.463 0.257 RESID 360 (N): CA 55.450 55.450 55.571 -0.121 RESID 360 (N): CB 37.763 37.763 38.151 -0.388 RESID 360 (N): H 8.380 8.380 8.449 -0.069 RESID 361 (L): N 121.625 121.625 121.027 0.598 RESID 361 (L): HA 4.097 4.097 4.159 -0.062 RESID 361 (L): C 177.738 177.738 178.097 -0.359 RESID 361 (L): CA 57.565 57.565 57.391 0.174 RESID 361 (L): CB 42.728 42.728 41.722 1.006 RESID 361 (L): H 7.243 7.243 7.520 -0.277 RESID 362 (N): N 116.601 116.601 117.382 -0.781 RESID 362 (N): HA 4.145 4.145 4.254 -0.109 RESID 362 (N): C 177.253 177.253 177.787 -0.534 RESID 362 (N): CA 56.527 56.527 57.048 -0.521 RESID 362 (N): CB 39.326 39.326 38.168 1.158 RESID 362 (N): H 8.284 8.284 8.518 -0.234 RESID 363 (G): N 104.958 104.958 108.055 -3.097 RESID 363 (G): C 176.323 176.323 175.817 0.506 RESID 363 (G): CA 46.839 46.839 46.599 0.240 RESID 363 (G): H 8.334 8.334 7.634 0.700 RESID 364 (W): N 125.066 125.066 124.946 0.120 RESID 364 (W): HA 4.226 4.226 4.160 0.066 RESID 364 (W): C 176.509 176.509 178.144 -1.635 RESID 364 (W): CA 61.489 61.489 62.040 -0.551 RESID 364 (W): CB 27.876 27.876 29.068 -1.192 RESID 364 (W): H 7.833 7.833 7.650 0.183 RESID 365 (A): N 120.030 120.030 120.178 -0.148 RESID 365 (A): HA 2.994 2.994 3.394 -0.400 RESID 365 (A): C 179.186 179.186 179.585 -0.399 RESID 365 (A): CA 55.001 55.001 55.237 -0.236 RESID 365 (A): CB 17.088 17.088 17.852 -0.764 RESID 365 (A): H 7.701 7.701 8.374 -0.673 RESID 366 (K): N 115.064 115.064 116.578 -1.514 RESID 366 (K): HA 4.033 4.033 3.952 0.081 RESID 366 (K): C 180.830 180.830 179.161 1.669 RESID 366 (K): CA 58.991 58.991 58.431 0.560 RESID 366 (K): CB 32.350 32.350 32.212 0.138 RESID 366 (K): H 7.562 7.562 7.757 -0.195 RESID 367 (K): N 123.180 123.180 120.934 2.246 RESID 367 (K): HA 3.907 3.907 4.022 -0.115 RESID 367 (K): C 178.319 178.319 178.645 -0.326 RESID 367 (K): CA 59.044 59.044 58.854 0.190 RESID 367 (K): CB 32.066 32.066 32.280 -0.214 RESID 367 (K): H 8.067 8.067 8.116 -0.049 RESID 368 (E): N 114.882 114.882 115.942 -1.060 RESID 368 (E): HA 3.917 3.917 4.012 -0.095 RESID 368 (E): C 174.639 174.639 175.234 -0.595 RESID 368 (E): CA 55.016 55.016 56.553 -1.537 RESID 368 (E): CB 27.677 27.677 28.706 -1.029 RESID 368 (E): H 7.488 7.488 7.629 -0.141 RESID 369 (N): N 114.944 114.944 113.909 1.035 RESID 369 (N): HA 4.272 4.272 4.278 -0.006 RESID 369 (N): C 174.759 174.759 174.586 0.173 RESID 369 (N): CA 53.704 53.704 53.778 -0.074 RESID 369 (N): CB 37.059 37.059 36.691 0.368 RESID 369 (N): H 7.772 7.772 7.202 0.570 RESID 370 (L): N 116.008 116.008 118.024 -2.016 RESID 370 (L): HA 4.120 4.120 4.003 0.117 RESID 370 (L): C 177.056 177.056 176.918 0.138 RESID 370 (L): CA 55.118 55.118 55.330 -0.212 RESID 370 (L): CB 41.917 41.917 41.043 0.874 RESID 370 (L): H 7.463 7.463 7.134 0.329 RESID 371 (K): N 120.012 120.012 123.187 -3.175 RESID 371 (K): HA 4.560 4.560 4.404 0.156 RESID 371 (K): C 176.481 176.481 176.565 -0.084 RESID 371 (K): CA 55.329 55.329 55.739 -0.410 RESID 371 (K): CB 34.555 34.555 33.255 1.300 RESID 371 (K): H 8.518 8.518 8.139 0.379 RESID 372 (N): N 117.610 117.610 121.421 -3.811 RESID 372 (N): HA 4.514 4.514 4.353 0.161 RESID 372 (N): C 173.445 173.445 173.342 0.103 RESID 372 (N): CA 53.437 53.437 53.810 -0.373 RESID 372 (N): CB 37.932 37.932 38.585 -0.653 RESID 372 (N): H 8.734 8.734 8.897 -0.163 RESID 373 (Y): N 117.151 117.151 116.923 0.228 RESID 373 (Y): HA 5.395 5.395 5.104 0.291 RESID 373 (Y): C 173.549 173.549 173.932 -0.383 RESID 373 (Y): CA 55.782 55.782 56.026 -0.244 RESID 373 (Y): CB 40.411 40.411 40.468 -0.057 RESID 373 (Y): H 7.570 7.570 7.512 0.058 RESID 374 (V): N 120.887 120.887 121.211 -0.324 RESID 374 (V): HA 4.298 4.298 4.330 -0.032 RESID 374 (V): C 174.289 174.289 174.899 -0.610 RESID 374 (V): CA 61.714 61.714 61.844 -0.130 RESID 374 (V): CB 36.584 36.584 34.909 1.675 RESID 374 (V): H 9.140 9.140 8.808 0.332 RESID 375 (V): N 126.060 126.060 125.733 0.327 RESID 375 (V): HA 5.415 5.415 4.361 1.054 RESID 375 (V): C 175.803 175.803 175.650 0.153 RESID 375 (V): CA 60.656 60.656 62.636 -1.980 RESID 375 (V): CB 32.736 32.736 31.969 0.767 RESID 375 (V): H 8.600 8.600 8.438 0.162 RESID 376 (Y): N 125.706 125.706 123.284 2.422 RESID 376 (Y): HA 5.422 5.422 5.013 0.409 RESID 376 (Y): C 172.139 172.139 173.615 -1.476 RESID 376 (Y): CA 55.129 55.129 55.555 -0.426 RESID 376 (Y): CB 41.657 41.657 40.528 1.129 RESID 376 (Y): H 9.292 9.292 8.202 1.090 RESID 377 (E): N 122.063 122.063 119.503 2.560 RESID 377 (E): HA 4.714 4.714 4.529 0.185 RESID 377 (E): C 175.011 175.011 175.352 -0.341 RESID 377 (E): CA 55.143 55.143 55.289 -0.146 RESID 377 (E): CB 32.659 32.659 30.930 1.729 RESID 377 (E): H 8.758 8.758 8.623 0.135 RESID 378 (T): N 122.855 122.855 117.413 5.442 RESID 378 (T): HA 4.848 4.848 4.773 0.075 RESID 378 (T): C 173.550 173.550 173.546 0.004 RESID 378 (T): CA 58.732 58.732 60.268 -1.536 RESID 378 (T): CB 70.181 70.181 72.186 -2.005 RESID 378 (T): H 9.160 9.160 8.126 1.034 RESID 379 (T): N 116.629 116.629 113.801 2.828 RESID 379 (T): HA 5.145 5.145 4.589 0.556 RESID 379 (T): C 173.973 173.973 173.472 0.501 RESID 379 (T): CA 60.517 60.517 61.137 -0.620 RESID 379 (T): CB 71.582 71.582 69.909 1.673 RESID 379 (T): H 8.677 8.677 8.501 0.176 RESID 380 (R): N 124.546 124.546 126.825 -2.279 RESID 380 (R): HA 4.308 4.308 4.541 -0.233 RESID 380 (R): C 176.074 176.074 175.532 0.542 RESID 380 (R): CA 55.510 55.510 55.670 -0.160 RESID 380 (R): CB 32.473 32.473 33.123 -0.650 RESID 380 (R): H 9.117 9.117 8.224 0.893 RESID 381 (N): HA 4.306 4.306 4.536 -0.230 RESID 381 (N): C 175.444 175.444 175.493 -0.049 RESID 381 (N): CA 54.237 54.237 53.053 1.184 RESID 381 (N): CB 37.213 37.213 37.817 -0.604 RESID 382 (G): N 103.015 103.015 104.773 -1.758 RESID 382 (G): C 173.488 173.488 173.665 -0.177 RESID 382 (G): CA 45.473 45.473 45.938 -0.466 RESID 382 (G): H 8.639 8.639 8.599 0.040 RESID 383 (Q): N 119.903 119.903 117.917 1.986 RESID 383 (Q): HA 5.000 5.000 4.617 0.383 RESID 383 (Q): C 172.730 172.730 173.638 -0.908 RESID 383 (Q): CA 52.691 52.691 53.198 -0.507 RESID 383 (Q): CB 30.711 30.711 30.376 0.335 RESID 383 (Q): H 7.697 7.697 7.609 0.088 RESID 384 (P): HA 4.614 4.614 4.458 0.156 RESID 384 (P): C 175.576 175.576 175.361 0.215 RESID 384 (P): CA 64.002 64.002 63.193 0.809 RESID 384 (P): CB 32.545 32.545 31.806 0.739 RESID 385 (W): N 126.621 126.621 124.223 2.398 RESID 385 (W): HA 4.511 4.511 4.675 -0.164 RESID 385 (W): C 172.096 172.096 173.170 -1.074 RESID 385 (W): CA 56.082 56.082 55.366 0.716 RESID 385 (W): CB 34.174 34.174 33.195 0.979 RESID 385 (W): H 8.063 8.063 8.309 -0.246 RESID 386 (Y): N 124.129 124.129 123.054 1.075 RESID 386 (Y): HA 5.218 5.218 4.190 1.028 RESID 386 (Y): C 173.544 173.544 173.858 -0.314 RESID 386 (Y): CA 56.769 56.769 55.515 1.254 RESID 386 (Y): CB 40.433 40.433 36.556 3.877 RESID 386 (Y): H 7.954 7.954 7.746 0.208 RESID 387 (V): N 121.167 121.167 122.014 -0.847 RESID 387 (V): HA 3.863 3.863 4.147 -0.284 RESID 387 (V): C 172.675 172.675 174.718 -2.043 RESID 387 (V): CA 61.257 61.257 60.515 0.742 RESID 387 (V): CB 34.133 34.133 33.122 1.011 RESID 387 (V): H 8.409 8.409 6.948 1.461 RESID 388 (L): N 127.479 127.479 127.570 -0.091 RESID 388 (L): HA 5.423 5.423 4.665 0.758 RESID 388 (L): CA 53.496 53.496 53.637 -0.141 RESID 388 (L): CB 44.755 44.755 43.366 1.389 RESID 388 (L): H 8.200 8.200 8.531 -0.331 RESID 389 (V): N 120.778 120.778 116.015 4.763 RESID 389 (V): HA 5.840 5.840 4.457 1.383 RESID 389 (V): C 174.934 174.934 174.637 0.297 RESID 389 (V): CA 57.827 57.827 60.991 -3.164 RESID 389 (V): CB 33.693 33.693 34.922 -1.230 RESID 389 (V): H 9.314 9.314 8.061 1.253 RESID 390 (S): N 113.588 113.588 121.890 -8.302 RESID 390 (S): HA 4.850 4.850 4.762 0.088 RESID 390 (S): C 174.691 174.691 175.518 -0.827 RESID 390 (S): CA 58.213 58.213 57.436 0.777 RESID 390 (S): CB 66.007 66.007 63.283 2.724 RESID 390 (S): H 8.803 8.803 8.498 0.305 RESID 391 (G): N 115.161 115.161 114.054 1.107 RESID 391 (G): C 172.208 172.208 173.260 -1.052 RESID 391 (G): CA 44.325 44.325 45.673 -1.348 RESID 391 (G): H 8.436 8.436 8.133 0.303 RESID 392 (V): N 117.033 117.033 120.613 -3.580 RESID 392 (V): HA 4.480 4.480 4.096 0.384 RESID 392 (V): C 174.635 174.635 173.742 0.893 RESID 392 (V): CA 62.203 62.203 61.459 0.744 RESID 392 (V): CB 34.237 34.237 34.429 -0.192 RESID 392 (V): H 7.188 7.188 7.647 -0.459 RESID 393 (Y): N 124.867 124.867 125.013 -0.146 RESID 393 (Y): HA 4.801 4.801 4.796 0.005 RESID 393 (Y): C 175.550 175.550 175.861 -0.311 RESID 393 (Y): CA 56.285 56.285 56.872 -0.587 RESID 393 (Y): CB 42.543 42.543 39.668 2.875 RESID 393 (Y): H 9.517 9.517 8.108 1.409 RESID 394 (A): N 124.217 124.217 126.607 -2.390 RESID 394 (A): HA 2.771 2.771 3.864 -1.093 RESID 394 (A): C 175.911 175.911 176.533 -0.622 RESID 394 (A): CA 53.257 53.257 53.120 0.137 RESID 394 (A): CB 19.021 19.021 19.040 -0.019 RESID 394 (A): H 8.984 8.984 8.675 0.309 RESID 395 (S): N 106.325 106.325 110.536 -4.211 RESID 395 (S): HA 4.769 4.769 4.527 0.242 RESID 395 (S): C 173.686 173.686 173.905 -0.219 RESID 395 (S): CA 56.031 56.031 57.178 -1.147 RESID 395 (S): CB 66.773 66.773 64.330 2.443 RESID 395 (S): H 7.251 7.251 7.491 -0.240 RESID 396 (K): N 123.531 123.531 121.723 1.808 RESID 396 (K): HA 2.894 2.894 3.974 -1.080 RESID 396 (K): C 178.040 178.040 177.409 0.631 RESID 396 (K): CA 59.543 59.543 57.425 2.118 RESID 396 (K): CB 31.636 31.636 31.758 -0.122 RESID 396 (K): H 8.742 8.742 8.676 0.066 RESID 397 (E): N 118.740 118.740 120.224 -1.484 RESID 397 (E): HA 3.814 3.814 3.947 -0.133 RESID 397 (E): C 179.136 179.136 178.425 0.711 RESID 397 (E): CA 60.077 60.077 59.074 1.003 RESID 397 (E): CB 28.748 28.748 29.156 -0.408 RESID 397 (E): H 8.529 8.529 7.701 0.828 RESID 398 (E): N 119.987 119.987 118.655 1.332 RESID 398 (E): HA 3.835 3.835 3.971 -0.136 RESID 398 (E): C 178.564 178.564 178.311 0.253 RESID 398 (E): CA 59.362 59.362 58.748 0.614 RESID 398 (E): CB 30.431 30.431 28.528 1.903 RESID 398 (E): H 7.804 7.804 8.123 -0.319 RESID 399 (A): N 122.630 122.630 122.808 -0.178 RESID 399 (A): HA 2.588 2.588 2.359 0.229 RESID 399 (A): C 177.764 177.764 178.839 -1.075 RESID 399 (A): CA 54.361 54.361 54.288 0.073 RESID 399 (A): CB 17.665 17.665 17.753 -0.088 RESID 399 (A): H 7.294 7.294 7.517 -0.223 RESID 400 (K): N 115.403 115.403 116.882 -1.479 RESID 400 (K): HA 3.770 3.770 3.949 -0.179 RESID 400 (K): C 180.700 180.700 178.375 2.325 RESID 400 (K): CA 59.542 59.542 58.764 0.778 RESID 400 (K): CB 31.833 31.833 32.300 -0.467 RESID 400 (K): H 8.001 8.001 7.612 0.389 RESID 401 (K): N 119.756 119.756 117.943 1.813 RESID 401 (K): HA 3.969 3.969 4.177 -0.208 RESID 401 (K): C 178.347 178.347 178.766 -0.419 RESID 401 (K): CA 58.976 58.976 57.826 1.150 RESID 401 (K): CB 32.298 32.298 32.654 -0.355 RESID 401 (K): H 7.788 7.788 7.417 0.371 RESID 402 (A): N 120.725 120.725 122.742 -2.017 RESID 402 (A): HA 4.143 4.143 4.138 0.005 RESID 402 (A): C 180.118 180.118 178.819 1.299 RESID 402 (A): CA 53.772 53.772 54.688 -0.916 RESID 402 (A): CB 18.469 18.469 18.076 0.393 RESID 402 (A): H 7.334 7.334 8.210 -0.876 RESID 403 (V): N 120.431 120.431 117.844 2.587 RESID 403 (V): HA 3.362 3.362 3.582 -0.220 RESID 403 (V): C 177.205 177.205 177.998 -0.793 RESID 403 (V): CA 66.728 66.728 65.680 1.048 RESID 403 (V): CB 31.733 31.733 31.603 0.130 RESID 403 (V): H 7.480 7.480 7.526 -0.046 RESID 404 (S): N 110.126 110.126 113.545 -3.419 RESID 404 (S): HA 4.143 4.143 4.111 0.032 RESID 404 (S): C 174.813 174.813 176.071 -1.258 RESID 404 (S): CA 60.751 60.751 60.916 -0.165 RESID 404 (S): CB 63.287 63.287 63.124 0.163 RESID 404 (S): H 7.326 7.326 7.829 -0.503 RESID 405 (T): N 110.438 110.438 114.541 -4.103 RESID 405 (T): HA 4.461 4.461 4.066 0.395 RESID 405 (T): C 175.081 175.081 175.552 -0.471 RESID 405 (T): CA 61.761 61.761 64.121 -2.360 RESID 405 (T): CB 69.795 69.795 69.010 0.785 RESID 405 (T): H 7.634 7.634 8.012 -0.378 RESID 406 (L): N 123.244 123.244 123.363 -0.119 RESID 406 (L): HA 4.640 4.640 4.219 0.421 RESID 406 (L): C 174.599 174.599 175.571 -0.972 RESID 406 (L): CA 53.295 53.295 53.993 -0.698 RESID 406 (L): CB 40.709 40.709 40.938 -0.229 RESID 406 (L): H 7.478 7.478 7.513 -0.035 RESID 407 (P): HA 4.493 4.493 4.487 0.006 RESID 407 (P): C 177.743 177.743 177.301 0.442 RESID 407 (P): CA 63.144 63.144 62.370 0.774 RESID 407 (P): CB 32.921 32.921 32.480 0.441 RESID 408 (A): N 128.809 128.809 122.579 6.230 RESID 408 (A): HA 3.946 3.946 4.072 -0.126 RESID 408 (A): C 180.517 180.517 179.426 1.091 RESID 408 (A): CA 56.505 56.505 55.712 0.793 RESID 408 (A): CB 18.345 18.345 18.011 0.334 RESID 408 (A): H 9.168 9.168 8.599 0.569 RESID 409 (D): N 116.520 116.520 118.550 -2.030 RESID 409 (D): HA 4.462 4.462 4.481 -0.019 RESID 409 (D): C 178.081 178.081 177.600 0.481 RESID 409 (D): CA 56.935 56.935 57.025 -0.090 RESID 409 (D): CB 40.359 40.359 40.100 0.259 RESID 409 (D): H 9.359 9.359 8.748 0.611 RESID 410 (V): N 117.452 117.452 116.514 0.938 RESID 410 (V): HA 4.089 4.089 4.295 -0.206 RESID 410 (V): C 178.675 178.675 178.287 0.388 RESID 410 (V): CA 64.875 64.875 64.845 0.030 RESID 410 (V): CB 31.285 31.285 32.293 -1.008 RESID 410 (V): H 7.355 7.355 7.649 -0.294 RESID 411 (Q): N 119.387 119.387 121.601 -2.214 RESID 411 (Q): HA 3.644 3.644 3.978 -0.334 RESID 411 (Q): C 179.168 179.168 178.337 0.831 RESID 411 (Q): CA 60.712 60.712 59.407 1.305 RESID 411 (Q): CB 28.510 28.510 28.796 -0.286 RESID 411 (Q): H 8.271 8.271 8.660 -0.389 RESID 412 (A): N 118.634 118.634 121.166 -2.532 RESID 412 (A): HA 4.265 4.265 4.202 0.063 RESID 412 (A): C 177.949 177.949 178.471 -0.522 RESID 412 (A): CA 53.941 53.941 54.184 -0.243 RESID 412 (A): CB 18.327 18.327 18.363 -0.037 RESID 412 (A): H 7.794 7.794 8.518 -0.724 RESID 413 (K): N 115.842 115.842 118.116 -2.274 RESID 413 (K): HA 4.332 4.332 4.227 0.105 RESID 413 (K): C 175.829 175.829 175.660 0.169 RESID 413 (K): CA 55.370 55.370 55.456 -0.086 RESID 413 (K): CB 31.484 31.484 32.468 -0.984 RESID 413 (K): H 7.398 7.398 7.446 -0.048 RESID 414 (N): N 113.776 113.776 115.928 -2.152 RESID 414 (N): HA 4.536 4.536 4.522 0.014 RESID 414 (N): C 171.075 171.075 173.011 -1.936 RESID 414 (N): CA 54.063 54.063 53.370 0.693 RESID 414 (N): CB 37.081 37.081 36.424 0.657 RESID 414 (N): H 8.178 8.178 8.154 0.024 RESID 415 (P): HA 5.002 5.002 4.657 0.345 RESID 415 (P): C 175.682 175.682 176.560 -0.878 RESID 415 (P): CA 63.490 63.490 63.258 0.232 RESID 415 (P): CB 33.585 33.585 31.837 1.748 RESID 416 (W): N 117.925 117.925 123.226 -5.301 RESID 416 (W): HA 5.017 5.017 4.680 0.337 RESID 416 (W): C 173.607 173.607 174.976 -1.369 RESID 416 (W): CA 53.995 53.995 55.204 -1.209 RESID 416 (W): CB 31.507 31.507 28.964 2.543 RESID 416 (W): H 7.921 7.921 7.889 0.032 RESID 417 (A): N 123.924 123.924 127.942 -4.018 RESID 417 (A): HA 4.755 4.755 4.074 0.681 RESID 417 (A): C 174.171 174.171 176.205 -2.034 RESID 417 (A): CA 51.637 51.637 52.745 -1.108 RESID 417 (A): CB 19.468 19.468 19.648 -0.180 RESID 417 (A): H 8.878 8.878 8.413 0.465 RESID 418 (K): N 129.441 129.441 122.510 6.931 RESID 418 (K): HA 5.021 5.021 4.402 0.619 RESID 418 (K): C 173.451 173.451 173.695 -0.244 RESID 418 (K): CA 52.564 52.564 52.825 -0.261 RESID 418 (K): CB 36.983 36.983 33.356 3.627 RESID 418 (K): H 9.235 9.235 8.253 0.982 RESID 419 (P): HA 3.764 3.764 3.947 -0.183 RESID 419 (P): C 178.893 178.893 177.507 1.386 RESID 419 (P): CA 62.895 62.895 62.939 -0.044 RESID 419 (P): CB 32.720 32.720 31.973 0.747 RESID 420 (L): N 126.746 126.746 125.624 1.122 RESID 420 (L): HA 3.803 3.803 3.888 -0.085 RESID 420 (L): C 179.040 179.040 177.955 1.085 RESID 420 (L): CA 57.368 57.368 57.573 -0.205 RESID 420 (L): CB 39.941 39.941 42.152 -2.211 RESID 420 (L): H 9.179 9.179 7.843 1.336 RESID 421 (R): N 118.262 118.262 115.811 2.451 RESID 421 (R): HA 4.059 4.059 4.247 -0.188 RESID 421 (R): C 178.140 178.140 177.294 0.846 RESID 421 (R): CA 59.093 59.093 57.720 1.373 RESID 421 (R): CB 29.956 29.956 29.159 0.797 RESID 421 (R): H 8.014 8.014 8.002 0.012 RESID 422 (Q): N 116.539 116.539 119.809 -3.270 RESID 422 (Q): HA 4.210 4.210 4.333 -0.123 RESID 422 (Q): C 177.594 177.594 177.713 -0.119 RESID 422 (Q): CA 57.733 57.733 57.754 -0.021 RESID 422 (Q): CB 29.178 29.178 29.835 -0.657 RESID 422 (Q): H 7.258 7.258 8.269 -1.011 RESID 423 (V): N 119.665 119.665 120.938 -1.273 RESID 423 (V): HA 3.548 3.548 3.616 -0.068 RESID 423 (V): C 177.040 177.040 177.787 -0.747 RESID 423 (V): CA 65.447 65.447 65.858 -0.411 RESID 423 (V): CB 32.553 32.553 30.977 1.576 RESID 423 (V): H 7.090 7.090 7.910 -0.820 RESID 424 (Q): N 115.032 115.032 118.225 -3.193 RESID 424 (Q): HA 3.565 3.565 3.952 -0.387 RESID 424 (Q): C 177.994 177.994 177.380 0.614 RESID 424 (Q): CA 58.883 58.883 58.081 0.802 RESID 424 (Q): CB 27.060 27.060 27.908 -0.848 RESID 424 (Q): H 8.553 8.553 7.967 0.586 RESID 425 (A): N 120.742 120.742 123.641 -2.899 RESID 425 (A): HA 4.158 4.158 4.094 0.064 RESID 425 (A): C 178.545 178.545 178.747 -0.202 RESID 425 (A): CA 54.275 54.275 54.524 -0.249 RESID 425 (A): CB 18.322 18.322 18.753 -0.431 RESID 425 (A): H 7.366 7.366 8.145 -0.779 RESID 426 (D): N 117.066 117.066 118.515 -1.449 RESID 426 (D): HA 4.708 4.708 4.582 0.126 RESID 426 (D): C 176.876 176.876 177.502 -0.626 RESID 426 (D): CA 55.223 55.223 55.332 -0.109 RESID 426 (D): CB 42.500 42.500 41.465 1.036 RESID 426 (D): H 7.628 7.628 8.088 -0.460 RESID 427 (L): N 119.853 119.853 119.876 -0.023 RESID 427 (L): HA 4.299 4.299 4.340 -0.041 RESID 427 (L): C 176.118 176.118 176.158 -0.040 RESID 427 (L): CA 54.986 54.986 55.138 -0.152 RESID 427 (L): CB 42.078 42.078 42.580 -0.502 RESID 427 (L): H 7.242 7.242 7.649 -0.407 N HA C CA CB H RESID 325 (G): 2.284 ----- 0.231 0.167 ----- 0.390 RESID 326 (S): -4.180 0.233 0.214 0.042 0.225 0.245 RESID 332 (H): ----- 0.297 -1.422 0.605 0.870 ----- RESID 333 (G): 0.959 ----- -0.208 -0.087 ----- 0.539 RESID 334 (S): -1.627 0.501 0.839 0.328 2.490 0.053 RESID 335 (N): 0.737 0.083 -0.560 0.237 -0.667 0.440 RESID 336 (N): -1.886 0.137 1.136 -0.457 -0.508 -0.299 RESID 337 (N): 1.304 -0.297 2.080 0.709 -2.585 0.522 RESID 338 (G): -1.220 ----- 0.095 1.042 ----- 0.219 RESID 339 (S): -1.543 -0.307 -0.140 1.645 0.070 -0.247 RESID 340 (L): -1.921 -0.017 1.328 -0.128 0.126 0.018 RESID 341 (K): 1.076 -0.312 -1.164 0.883 0.230 0.246 RESID 342 (S): -4.904 -0.012 0.508 0.329 2.253 -0.584 RESID 343 (A): 0.991 -0.274 -0.624 0.924 -2.139 -0.840 RESID 344 (P): ----- -0.151 2.030 0.322 0.892 ----- RESID 345 (S): 1.047 -0.454 -2.138 1.204 -0.476 0.433 RESID 346 (S): -6.467 0.051 0.726 -1.974 0.538 -0.920 RESID 347 (H): 4.808 0.203 -1.090 -0.341 1.104 -0.130 RESID 348 (Y): -3.061 0.272 -0.497 0.307 1.478 1.306 RESID 349 (T): 0.376 0.221 -0.597 -3.166 0.348 0.594 RESID 350 (L): -1.722 0.814 -0.271 -2.752 2.754 -0.257 RESID 351 (Q): 6.226 0.014 -0.237 1.825 -3.740 0.974 RESID 352 (L): -1.522 -0.067 0.977 -0.983 0.094 0.544 RESID 353 (S): -0.669 -0.071 -0.552 -0.877 0.360 -0.433 RESID 354 (S): -1.406 0.680 0.765 1.111 0.904 0.205 RESID 355 (S): -0.817 -0.091 0.069 -0.105 0.946 2.620 RESID 356 (S): 0.796 -0.791 0.436 0.902 -0.089 -0.225 RESID 357 (N): 2.432 -0.250 -1.003 -0.855 -0.487 0.296 RESID 358 (Y): 2.540 -0.827 0.172 -0.416 -0.917 -0.846 RESID 359 (D): -0.741 -0.153 1.493 -0.792 -0.365 -0.541 RESID 360 (N): 3.108 -0.239 0.257 -0.121 -0.388 -0.069 RESID 361 (L): 0.598 -0.062 -0.359 0.174 1.006 -0.277 RESID 362 (N): -0.781 -0.109 -0.534 -0.521 1.158 -0.234 RESID 363 (G): -3.097 ----- 0.506 0.240 ----- 0.700 RESID 364 (W): 0.120 0.066 -1.635 -0.551 -1.192 0.183 RESID 365 (A): -0.148 -0.400 -0.399 -0.236 -0.764 -0.673 RESID 366 (K): -1.514 0.081 1.669 0.560 0.138 -0.195 RESID 367 (K): 2.246 -0.115 -0.326 0.190 -0.214 -0.049 RESID 368 (E): -1.060 -0.095 -0.595 -1.537 -1.029 -0.141 RESID 369 (N): 1.035 -0.006 0.173 -0.074 0.368 0.570 RESID 370 (L): -2.016 0.117 0.138 -0.212 0.874 0.329 RESID 371 (K): -3.175 0.156 -0.084 -0.410 1.300 0.379 RESID 372 (N): -3.811 0.161 0.103 -0.373 -0.653 -0.163 RESID 373 (Y): 0.228 0.291 -0.383 -0.244 -0.057 0.058 RESID 374 (V): -0.324 -0.032 -0.610 -0.130 1.675 0.332 RESID 375 (V): 0.327 1.054 0.153 -1.980 0.767 0.162 RESID 376 (Y): 2.422 0.409 -1.476 -0.426 1.129 1.090 RESID 377 (E): 2.560 0.185 -0.341 -0.146 1.729 0.135 RESID 378 (T): 5.442 0.075 0.004 -1.536 -2.005 1.034 RESID 379 (T): 2.828 0.556 0.501 -0.620 1.673 0.176 RESID 380 (R): -2.279 -0.233 0.542 -0.160 -0.650 0.893 RESID 381 (N): ----- -0.230 -0.049 1.184 -0.604 ----- RESID 382 (G): -1.758 ----- -0.177 -0.466 ----- 0.040 RESID 383 (Q): 1.986 0.383 -0.908 -0.507 0.335 0.088 RESID 384 (P): ----- 0.156 0.215 0.809 0.739 ----- RESID 385 (W): 2.398 -0.164 -1.074 0.716 0.979 -0.246 RESID 386 (Y): 1.075 1.028 -0.314 1.254 3.877 0.208 RESID 387 (V): -0.847 -0.284 -2.043 0.742 1.011 1.461 RESID 388 (L): -0.091 0.758 ----- -0.141 1.389 -0.331 RESID 389 (V): 4.763 1.383 0.297 -3.164 -1.230 1.253 RESID 390 (S): -8.302 0.088 -0.827 0.777 2.724 0.305 RESID 391 (G): 1.107 ----- -1.052 -1.348 ----- 0.303 RESID 392 (V): -3.580 0.384 0.893 0.744 -0.192 -0.459 RESID 393 (Y): -0.146 0.005 -0.311 -0.587 2.875 1.409 RESID 394 (A): -2.390 -1.093 -0.622 0.137 -0.019 0.309 RESID 395 (S): -4.211 0.242 -0.219 -1.147 2.443 -0.240 RESID 396 (K): 1.808 -1.080 0.631 2.118 -0.122 0.066 RESID 397 (E): -1.484 -0.133 0.711 1.003 -0.408 0.828 RESID 398 (E): 1.332 -0.136 0.253 0.614 1.903 -0.319 RESID 399 (A): -0.178 0.229 -1.075 0.073 -0.088 -0.223 RESID 400 (K): -1.479 -0.179 2.325 0.778 -0.467 0.389 RESID 401 (K): 1.813 -0.208 -0.419 1.150 -0.355 0.371 RESID 402 (A): -2.017 0.005 1.299 -0.916 0.393 -0.876 RESID 403 (V): 2.587 -0.220 -0.793 1.048 0.130 -0.046 RESID 404 (S): -3.419 0.032 -1.258 -0.165 0.163 -0.503 RESID 405 (T): -4.103 0.395 -0.471 -2.360 0.785 -0.378 RESID 406 (L): -0.119 0.421 -0.972 -0.698 -0.229 -0.035 RESID 407 (P): ----- 0.006 0.442 0.774 0.441 ----- RESID 408 (A): 6.230 -0.126 1.091 0.793 0.334 0.569 RESID 409 (D): -2.030 -0.019 0.481 -0.090 0.259 0.611 RESID 410 (V): 0.938 -0.206 0.388 0.030 -1.008 -0.294 RESID 411 (Q): -2.214 -0.334 0.831 1.305 -0.286 -0.389 RESID 412 (A): -2.532 0.063 -0.522 -0.243 -0.037 -0.724 RESID 413 (K): -2.274 0.105 0.169 -0.086 -0.984 -0.048 RESID 414 (N): -2.152 0.014 -1.936 0.693 0.657 0.024 RESID 415 (P): ----- 0.345 -0.878 0.232 1.748 ----- RESID 416 (W): -5.301 0.337 -1.369 -1.209 2.543 0.032 RESID 417 (A): -4.018 0.681 -2.034 -1.108 -0.180 0.465 RESID 418 (K): 6.931 0.619 -0.244 -0.261 3.627 0.982 RESID 419 (P): ----- -0.183 1.386 -0.044 0.747 ----- RESID 420 (L): 1.122 -0.085 1.085 -0.205 -2.211 1.336 RESID 421 (R): 2.451 -0.188 0.846 1.373 0.797 0.012 RESID 422 (Q): -3.270 -0.123 -0.119 -0.021 -0.657 -1.011 RESID 423 (V): -1.273 -0.068 -0.747 -0.411 1.576 -0.820 RESID 424 (Q): -3.193 -0.387 0.614 0.802 -0.848 0.586 RESID 425 (A): -2.899 0.064 -0.202 -0.249 -0.431 -0.779 RESID 426 (D): -1.449 0.126 -0.626 -0.109 1.036 -0.460 RESID 427 (L): -0.023 -0.041 -0.040 -0.152 -0.502 -0.407 DATA CS_STAT_INFO N RMS: 2.788 ppm Count: 92 Average Difference: 0.414 +/- 2.773 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 105 Average Difference: -0.063 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 0.913 ppm Count: 98 Average Difference: 0.063 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 99 Average Difference: 0.042 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.348 ppm Count: 93 Average Difference: -0.364 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 92 Average Difference: -0.126 +/- 0.618 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 118.391 3.492 RESID 324 (R): HA 4.344 4.344 4.558 -0.214 RESID 324 (R): C 176.887 176.887 176.660 0.227 RESID 324 (R): CA 56.505 56.505 56.132 0.373 RESID 324 (R): CB 30.734 30.734 30.363 0.371 RESID 324 (R): H 8.373 8.373 8.006 0.367 RESID 325 (G): N 111.231 111.231 109.189 2.042 RESID 325 (G): C 174.037 174.037 174.255 -0.218 RESID 325 (G): CA 45.228 45.228 46.120 -0.892 RESID 325 (G): H 8.683 8.683 8.502 0.181 RESID 326 (S): N 115.541 115.541 113.385 2.156 RESID 326 (S): HA 4.377 4.377 4.764 -0.387 RESID 326 (S): C 174.454 174.454 172.548 1.906 RESID 326 (S): CA 58.315 58.315 57.862 0.453 RESID 326 (S): CB 63.902 63.902 63.925 -0.023 RESID 326 (S): H 8.237 8.237 7.712 0.525 RESID 332 (H): HA 4.580 4.580 4.176 0.404 RESID 332 (H): C 175.292 175.292 175.636 -0.344 RESID 332 (H): CA 55.946 55.946 57.745 -1.799 RESID 332 (H): CB 30.123 30.123 29.759 0.363 RESID 333 (G): N 110.527 110.527 107.446 3.081 RESID 333 (G): C 174.126 174.126 173.383 0.743 RESID 333 (G): CA 45.327 45.327 44.798 0.529 RESID 333 (G): H 8.540 8.540 8.271 0.269 RESID 334 (S): N 115.752 115.752 115.369 0.383 RESID 334 (S): HA 4.436 4.436 4.065 0.371 RESID 334 (S): C 174.538 174.538 174.790 -0.252 RESID 334 (S): CA 58.486 58.486 58.935 -0.449 RESID 334 (S): CB 63.927 63.927 62.969 0.958 RESID 334 (S): H 8.356 8.356 7.020 1.336 RESID 335 (N): N 120.410 120.410 124.054 -3.644 RESID 335 (N): HA 4.729 4.729 4.282 0.447 RESID 335 (N): C 175.116 175.116 174.367 0.749 RESID 335 (N): CA 53.386 53.386 53.798 -0.412 RESID 335 (N): CB 38.668 38.668 37.774 0.894 RESID 335 (N): H 8.575 8.575 8.506 0.069 RESID 336 (N): N 119.094 119.094 118.713 0.381 RESID 336 (N): HA 4.729 4.729 4.380 0.349 RESID 336 (N): C 175.395 175.395 173.719 1.676 RESID 336 (N): CA 53.385 53.385 54.140 -0.755 RESID 336 (N): CB 38.669 38.669 37.608 1.060 RESID 336 (N): H 8.447 8.447 8.685 -0.238 RESID 337 (N): N 118.915 118.915 115.913 3.002 RESID 337 (N): HA 4.534 4.534 4.803 -0.269 RESID 337 (N): C 176.390 176.390 174.062 2.328 RESID 337 (N): CA 53.991 53.991 52.857 1.134 RESID 337 (N): CB 38.621 38.621 39.335 -0.714 RESID 337 (N): H 8.446 8.446 8.067 0.379 RESID 338 (G): N 108.851 108.851 108.146 0.705 RESID 338 (G): C 175.459 175.459 173.881 1.578 RESID 338 (G): CA 46.752 46.752 44.797 1.955 RESID 338 (G): H 8.454 8.454 7.635 0.819 RESID 339 (S): N 116.218 116.218 116.081 0.137 RESID 339 (S): HA 4.229 4.229 4.333 -0.104 RESID 339 (S): C 175.869 175.869 175.328 0.541 RESID 339 (S): CA 59.759 59.759 59.074 0.685 RESID 339 (S): CB 62.973 62.973 63.090 -0.117 RESID 339 (S): H 8.170 8.170 8.298 -0.128 RESID 340 (L): N 121.515 121.515 120.658 0.857 RESID 340 (L): HA 4.002 4.002 3.921 0.081 RESID 340 (L): C 178.399 178.399 178.654 -0.255 RESID 340 (L): CA 57.151 57.151 57.026 0.125 RESID 340 (L): CB 42.076 42.076 41.525 0.551 RESID 340 (L): H 7.790 7.790 7.799 -0.009 RESID 341 (K): N 117.145 117.145 119.839 -2.694 RESID 341 (K): HA 3.808 3.808 4.101 -0.293 RESID 341 (K): C 176.960 176.960 178.992 -2.032 RESID 341 (K): CA 59.192 59.192 58.787 0.405 RESID 341 (K): CB 32.793 32.793 32.408 0.385 RESID 341 (K): H 7.893 7.893 7.456 0.437 RESID 342 (S): N 110.377 110.377 115.543 -5.166 RESID 342 (S): HA 4.369 4.369 4.336 0.033 RESID 342 (S): C 173.735 173.735 173.467 0.268 RESID 342 (S): CA 58.141 58.141 57.504 0.637 RESID 342 (S): CB 63.900 63.900 62.364 1.536 RESID 342 (S): H 7.546 7.546 8.371 -0.825 RESID 343 (A): N 125.662 125.662 124.907 0.755 RESID 343 (A): HA 4.362 4.362 4.499 -0.137 RESID 343 (A): C 174.051 174.051 175.601 -1.550 RESID 343 (A): CA 50.572 50.572 49.718 0.854 RESID 343 (A): CB 18.134 18.134 18.942 -0.808 RESID 343 (A): H 6.852 6.852 7.400 -0.548 RESID 344 (P): HA 4.238 4.238 4.364 -0.126 RESID 344 (P): C 178.184 178.184 176.380 1.804 RESID 344 (P): CA 63.082 63.082 62.761 0.320 RESID 344 (P): CB 31.604 31.604 30.632 0.972 RESID 345 (S): N 118.662 118.662 119.974 -1.312 RESID 345 (S): HA 3.825 3.825 4.167 -0.342 RESID 345 (S): C 174.231 174.231 175.490 -1.259 RESID 345 (S): CA 60.892 60.892 60.332 0.560 RESID 345 (S): CB 63.223 63.223 63.288 -0.065 RESID 345 (S): H 8.566 8.566 8.157 0.409 RESID 346 (S): N 111.938 111.938 116.244 -4.306 RESID 346 (S): HA 4.383 4.383 4.144 0.239 RESID 346 (S): C 175.152 175.152 174.574 0.578 RESID 346 (S): CA 58.247 58.247 59.961 -1.714 RESID 346 (S): CB 63.958 63.958 63.231 0.727 RESID 346 (S): H 7.675 7.675 8.254 -0.579 RESID 347 (H): N 122.882 122.882 119.550 3.332 RESID 347 (H): HA 4.850 4.850 4.351 0.499 RESID 347 (H): C 173.574 173.574 174.541 -0.967 RESID 347 (H): CA 56.075 56.075 56.259 -0.184 RESID 347 (H): CB 31.848 31.848 30.087 1.761 RESID 347 (H): H 7.628 7.628 7.282 0.346 RESID 348 (Y): N 117.921 117.921 122.368 -4.447 RESID 348 (Y): HA 4.989 4.989 4.747 0.242 RESID 348 (Y): C 174.086 174.086 175.090 -1.004 RESID 348 (Y): CA 58.187 58.187 57.992 0.195 RESID 348 (Y): CB 43.834 43.834 40.761 3.073 RESID 348 (Y): H 9.606 9.606 8.115 1.491 RESID 349 (T): N 115.914 115.914 116.268 -0.354 RESID 349 (T): HA 5.027 5.027 4.821 0.206 RESID 349 (T): C 172.904 172.904 173.743 -0.839 RESID 349 (T): CA 58.835 58.835 60.413 -1.578 RESID 349 (T): CB 70.587 70.587 70.123 0.464 RESID 349 (T): H 8.974 8.974 8.481 0.493 RESID 350 (L): N 123.392 123.392 125.046 -1.654 RESID 350 (L): HA 4.989 4.989 4.187 0.802 RESID 350 (L): C 176.111 176.111 176.725 -0.614 RESID 350 (L): CA 53.098 53.098 55.360 -2.262 RESID 350 (L): CB 44.870 44.870 42.309 2.561 RESID 350 (L): H 8.249 8.249 8.712 -0.463 RESID 351 (Q): N 122.797 122.797 116.478 6.319 RESID 351 (Q): HA 4.553 4.553 4.369 0.184 RESID 351 (Q): C 175.435 175.435 175.321 0.114 RESID 351 (Q): CA 55.943 55.943 55.191 0.752 RESID 351 (Q): CB 27.231 27.231 30.264 -3.033 RESID 351 (Q): H 8.915 8.915 8.134 0.781 RESID 352 (L): N 125.239 125.239 125.758 -0.519 RESID 352 (L): HA 4.367 4.367 4.597 -0.230 RESID 352 (L): C 177.250 177.250 176.256 0.994 RESID 352 (L): CA 56.101 56.101 55.535 0.566 RESID 352 (L): CB 43.100 43.100 43.279 -0.179 RESID 352 (L): H 8.920 8.920 8.476 0.444 RESID 353 (S): N 106.816 106.816 109.669 -2.853 RESID 353 (S): HA 4.493 4.493 4.477 0.016 RESID 353 (S): C 171.831 171.831 172.332 -0.501 RESID 353 (S): CA 57.160 57.160 57.958 -0.798 RESID 353 (S): CB 64.360 64.360 63.994 0.366 RESID 353 (S): H 7.548 7.548 8.046 -0.498 RESID 354 (S): N 113.518 113.518 115.550 -2.032 RESID 354 (S): HA 5.026 5.026 4.365 0.661 RESID 354 (S): C 172.512 172.512 171.442 1.070 RESID 354 (S): CA 57.285 57.285 57.122 0.163 RESID 354 (S): CB 65.347 65.347 63.864 1.483 RESID 354 (S): H 8.127 8.127 8.313 -0.186 RESID 355 (S): N 114.624 114.624 116.248 -1.624 RESID 355 (S): HA 4.106 4.106 4.239 -0.133 RESID 355 (S): C 171.639 171.639 171.184 0.455 RESID 355 (S): CA 57.276 57.276 57.357 -0.081 RESID 355 (S): CB 64.539 64.539 63.432 1.107 RESID 355 (S): H 8.616 8.616 6.672 1.944 RESID 356 (S): N 116.467 116.467 115.864 0.603 RESID 356 (S): HA 4.241 4.241 4.984 -0.743 RESID 356 (S): C 173.820 173.820 173.160 0.660 RESID 356 (S): CA 59.074 59.074 58.106 0.968 RESID 356 (S): CB 63.741 63.741 63.354 0.387 RESID 356 (S): H 8.132 8.132 8.316 -0.184 RESID 357 (N): N 122.206 122.206 119.138 3.068 RESID 357 (N): HA 4.921 4.921 4.957 -0.036 RESID 357 (N): C 172.965 172.965 174.299 -1.334 RESID 357 (N): CA 52.447 52.447 52.816 -0.369 RESID 357 (N): CB 40.925 40.925 40.055 0.870 RESID 357 (N): H 8.511 8.511 8.235 0.276 RESID 358 (Y): N 127.519 127.519 125.134 2.385 RESID 358 (Y): HA 2.972 2.972 3.994 -1.022 RESID 358 (Y): C 176.522 176.522 176.481 0.041 RESID 358 (Y): CA 61.969 61.969 61.138 0.831 RESID 358 (Y): CB 37.711 37.711 38.285 -0.575 RESID 358 (Y): H 8.002 8.002 8.644 -0.642 RESID 359 (D): N 118.658 118.658 119.278 -0.620 RESID 359 (D): HA 4.144 4.144 4.321 -0.177 RESID 359 (D): C 179.804 179.804 178.450 1.354 RESID 359 (D): CA 57.503 57.503 57.641 -0.138 RESID 359 (D): CB 40.178 40.178 40.350 -0.172 RESID 359 (D): H 8.033 8.033 8.737 -0.704 RESID 360 (N): N 119.802 119.802 117.364 2.438 RESID 360 (N): HA 4.303 4.303 4.503 -0.200 RESID 360 (N): C 177.720 177.720 177.718 0.002 RESID 360 (N): CA 55.450 55.450 55.565 -0.115 RESID 360 (N): CB 37.763 37.763 38.261 -0.498 RESID 360 (N): H 8.380 8.380 8.560 -0.180 RESID 361 (L): N 121.625 121.625 120.275 1.350 RESID 361 (L): HA 4.097 4.097 4.055 0.042 RESID 361 (L): C 177.738 177.738 178.208 -0.470 RESID 361 (L): CA 57.565 57.565 57.878 -0.313 RESID 361 (L): CB 42.728 42.728 41.750 0.978 RESID 361 (L): H 7.243 7.243 7.436 -0.193 RESID 362 (N): N 116.601 116.601 117.428 -0.827 RESID 362 (N): HA 4.145 4.145 4.156 -0.011 RESID 362 (N): C 177.253 177.253 177.645 -0.392 RESID 362 (N): CA 56.527 56.527 56.633 -0.106 RESID 362 (N): CB 39.326 39.326 38.247 1.079 RESID 362 (N): H 8.284 8.284 7.824 0.460 RESID 363 (G): N 104.958 104.958 107.570 -2.612 RESID 363 (G): C 176.323 176.323 175.516 0.807 RESID 363 (G): CA 46.839 46.839 47.207 -0.368 RESID 363 (G): H 8.334 8.334 7.847 0.487 RESID 364 (W): N 125.066 125.066 124.562 0.504 RESID 364 (W): HA 4.226 4.226 4.278 -0.052 RESID 364 (W): C 176.509 176.509 177.872 -1.363 RESID 364 (W): CA 61.489 61.489 60.466 1.023 RESID 364 (W): CB 27.876 27.876 29.337 -1.461 RESID 364 (W): H 7.833 7.833 7.547 0.286 RESID 365 (A): N 120.030 120.030 120.780 -0.750 RESID 365 (A): HA 2.994 2.994 3.258 -0.264 RESID 365 (A): C 179.186 179.186 179.755 -0.569 RESID 365 (A): CA 55.001 55.001 55.151 -0.150 RESID 365 (A): CB 17.088 17.088 17.899 -0.811 RESID 365 (A): H 7.701 7.701 8.360 -0.659 RESID 366 (K): N 115.064 115.064 116.761 -1.697 RESID 366 (K): HA 4.033 4.033 3.959 0.074 RESID 366 (K): C 180.830 180.830 179.307 1.523 RESID 366 (K): CA 58.991 58.991 58.638 0.353 RESID 366 (K): CB 32.350 32.350 32.171 0.179 RESID 366 (K): H 7.562 7.562 7.890 -0.328 RESID 367 (K): N 123.180 123.180 119.775 3.405 RESID 367 (K): HA 3.907 3.907 4.004 -0.097 RESID 367 (K): C 178.319 178.319 178.803 -0.484 RESID 367 (K): CA 59.044 59.044 58.880 0.164 RESID 367 (K): CB 32.066 32.066 32.342 -0.276 RESID 367 (K): H 8.067 8.067 7.724 0.343 RESID 368 (E): N 114.882 114.882 115.161 -0.279 RESID 368 (E): HA 3.917 3.917 3.988 -0.071 RESID 368 (E): C 174.639 174.639 176.480 -1.841 RESID 368 (E): CA 55.016 55.016 57.033 -2.017 RESID 368 (E): CB 27.677 27.677 29.236 -1.559 RESID 368 (E): H 7.488 7.488 7.554 -0.066 RESID 369 (N): N 114.944 114.944 116.388 -1.444 RESID 369 (N): HA 4.272 4.272 4.293 -0.021 RESID 369 (N): C 174.759 174.759 174.385 0.374 RESID 369 (N): CA 53.704 53.704 53.653 0.051 RESID 369 (N): CB 37.059 37.059 36.801 0.258 RESID 369 (N): H 7.772 7.772 7.694 0.078 RESID 370 (L): N 116.008 116.008 119.061 -3.053 RESID 370 (L): HA 4.120 4.120 3.841 0.279 RESID 370 (L): C 177.056 177.056 176.131 0.925 RESID 370 (L): CA 55.118 55.118 55.561 -0.443 RESID 370 (L): CB 41.917 41.917 40.798 1.119 RESID 370 (L): H 7.463 7.463 7.293 0.170 RESID 371 (K): N 120.012 120.012 122.256 -2.244 RESID 371 (K): HA 4.560 4.560 4.493 0.067 RESID 371 (K): C 176.481 176.481 176.806 -0.325 RESID 371 (K): CA 55.329 55.329 55.283 0.046 RESID 371 (K): CB 34.555 34.555 33.648 0.908 RESID 371 (K): H 8.518 8.518 7.945 0.573 RESID 372 (N): N 117.610 117.610 119.238 -1.628 RESID 372 (N): HA 4.514 4.514 4.467 0.047 RESID 372 (N): C 173.445 173.445 173.450 -0.005 RESID 372 (N): CA 53.437 53.437 53.855 -0.418 RESID 372 (N): CB 37.932 37.932 38.248 -0.316 RESID 372 (N): H 8.734 8.734 8.864 -0.130 RESID 373 (Y): N 117.151 117.151 115.761 1.390 RESID 373 (Y): HA 5.395 5.395 4.869 0.526 RESID 373 (Y): C 173.549 173.549 173.274 0.275 RESID 373 (Y): CA 55.782 55.782 56.316 -0.534 RESID 373 (Y): CB 40.411 40.411 39.990 0.421 RESID 373 (Y): H 7.570 7.570 7.774 -0.204 RESID 374 (V): N 120.887 120.887 122.817 -1.930 RESID 374 (V): HA 4.298 4.298 4.053 0.245 RESID 374 (V): C 174.289 174.289 174.950 -0.661 RESID 374 (V): CA 61.714 61.714 61.625 0.089 RESID 374 (V): CB 36.584 36.584 34.622 1.962 RESID 374 (V): H 9.140 9.140 8.592 0.548 RESID 375 (V): N 126.060 126.060 125.835 0.225 RESID 375 (V): HA 5.415 5.415 4.218 1.197 RESID 375 (V): C 175.803 175.803 175.876 -0.073 RESID 375 (V): CA 60.656 60.656 62.797 -2.141 RESID 375 (V): CB 32.736 32.736 31.562 1.174 RESID 375 (V): H 8.600 8.600 8.272 0.328 RESID 376 (Y): N 125.706 125.706 126.032 -0.326 RESID 376 (Y): HA 5.422 5.422 5.080 0.342 RESID 376 (Y): C 172.139 172.139 173.525 -1.386 RESID 376 (Y): CA 55.129 55.129 55.632 -0.503 RESID 376 (Y): CB 41.657 41.657 40.682 0.975 RESID 376 (Y): H 9.292 9.292 8.574 0.718 RESID 377 (E): N 122.063 122.063 119.123 2.940 RESID 377 (E): HA 4.714 4.714 4.138 0.576 RESID 377 (E): C 175.011 175.011 175.519 -0.508 RESID 377 (E): CA 55.143 55.143 54.925 0.218 RESID 377 (E): CB 32.659 32.659 31.369 1.290 RESID 377 (E): H 8.758 8.758 8.549 0.209 RESID 378 (T): N 122.855 122.855 113.721 9.134 RESID 378 (T): HA 4.848 4.848 4.567 0.281 RESID 378 (T): C 173.550 173.550 172.847 0.703 RESID 378 (T): CA 58.732 58.732 60.639 -1.907 RESID 378 (T): CB 70.181 70.181 70.012 0.169 RESID 378 (T): H 9.160 9.160 7.937 1.223 RESID 379 (T): N 116.629 116.629 114.070 2.559 RESID 379 (T): HA 5.145 5.145 4.671 0.474 RESID 379 (T): C 173.973 173.973 173.197 0.776 RESID 379 (T): CA 60.517 60.517 60.550 -0.033 RESID 379 (T): CB 71.582 71.582 70.617 0.965 RESID 379 (T): H 8.677 8.677 8.465 0.212 RESID 380 (R): N 124.546 124.546 124.456 0.090 RESID 380 (R): HA 4.308 4.308 4.466 -0.158 RESID 380 (R): C 176.074 176.074 174.507 1.567 RESID 380 (R): CA 55.510 55.510 57.005 -1.495 RESID 380 (R): CB 32.473 32.473 31.457 1.016 RESID 380 (R): H 9.117 9.117 8.610 0.507 RESID 381 (N): HA 4.306 4.306 4.566 -0.260 RESID 381 (N): C 175.444 175.444 175.570 -0.126 RESID 381 (N): CA 54.237 54.237 53.535 0.702 RESID 381 (N): CB 37.213 37.213 37.982 -0.769 RESID 382 (G): N 103.015 103.015 105.177 -2.162 RESID 382 (G): C 173.488 173.488 173.713 -0.225 RESID 382 (G): CA 45.473 45.473 46.157 -0.685 RESID 382 (G): H 8.639 8.639 8.589 0.050 RESID 383 (Q): N 119.903 119.903 118.078 1.825 RESID 383 (Q): HA 5.000 5.000 4.677 0.323 RESID 383 (Q): C 172.730 172.730 173.746 -1.016 RESID 383 (Q): CA 52.691 52.691 52.633 0.058 RESID 383 (Q): CB 30.711 30.711 30.284 0.427 RESID 383 (Q): H 7.697 7.697 7.328 0.369 RESID 384 (P): HA 4.614 4.614 4.423 0.191 RESID 384 (P): C 175.576 175.576 175.516 0.060 RESID 384 (P): CA 64.002 64.002 62.983 1.019 RESID 384 (P): CB 32.545 32.545 32.188 0.357 RESID 385 (W): N 126.621 126.621 123.950 2.671 RESID 385 (W): HA 4.511 4.511 4.762 -0.251 RESID 385 (W): C 172.096 172.096 172.824 -0.728 RESID 385 (W): CA 56.082 56.082 56.390 -0.308 RESID 385 (W): CB 34.174 34.174 32.734 1.440 RESID 385 (W): H 8.063 8.063 7.760 0.303 RESID 386 (Y): N 124.129 124.129 120.527 3.602 RESID 386 (Y): HA 5.218 5.218 4.417 0.801 RESID 386 (Y): C 173.544 173.544 173.816 -0.272 RESID 386 (Y): CA 56.769 56.769 55.937 0.832 RESID 386 (Y): CB 40.433 40.433 37.703 2.730 RESID 386 (Y): H 7.954 7.954 7.370 0.584 RESID 387 (V): N 121.167 121.167 121.562 -0.395 RESID 387 (V): HA 3.863 3.863 4.430 -0.567 RESID 387 (V): C 172.675 172.675 174.406 -1.731 RESID 387 (V): CA 61.257 61.257 59.726 1.531 RESID 387 (V): CB 34.133 34.133 34.426 -0.293 RESID 387 (V): H 8.409 8.409 7.606 0.803 RESID 388 (L): N 127.479 127.479 126.979 0.500 RESID 388 (L): HA 5.423 5.423 4.936 0.487 RESID 388 (L): CA 53.496 53.496 53.747 -0.251 RESID 388 (L): CB 44.755 44.755 43.017 1.738 RESID 388 (L): H 8.200 8.200 8.784 -0.584 RESID 389 (V): N 120.778 120.778 118.634 2.144 RESID 389 (V): HA 5.840 5.840 4.609 1.231 RESID 389 (V): C 174.934 174.934 175.565 -0.631 RESID 389 (V): CA 57.827 57.827 60.145 -2.318 RESID 389 (V): CB 33.693 33.693 33.455 0.238 RESID 389 (V): H 9.314 9.314 8.438 0.876 RESID 390 (S): N 113.588 113.588 116.639 -3.051 RESID 390 (S): HA 4.850 4.850 4.711 0.139 RESID 390 (S): C 174.691 174.691 175.326 -0.635 RESID 390 (S): CA 58.213 58.213 57.242 0.971 RESID 390 (S): CB 66.007 66.007 63.218 2.789 RESID 390 (S): H 8.803 8.803 8.398 0.405 RESID 391 (G): N 115.161 115.161 116.459 -1.298 RESID 391 (G): C 172.208 172.208 172.945 -0.737 RESID 391 (G): CA 44.325 44.325 45.706 -1.381 RESID 391 (G): H 8.436 8.436 8.498 -0.062 RESID 392 (V): N 117.033 117.033 116.658 0.375 RESID 392 (V): HA 4.480 4.480 4.270 0.210 RESID 392 (V): C 174.635 174.635 173.993 0.642 RESID 392 (V): CA 62.203 62.203 60.368 1.835 RESID 392 (V): CB 34.237 34.237 33.946 0.291 RESID 392 (V): H 7.188 7.188 7.467 -0.279 RESID 393 (Y): N 124.867 124.867 124.519 0.348 RESID 393 (Y): HA 4.801 4.801 4.693 0.108 RESID 393 (Y): C 175.550 175.550 176.737 -1.187 RESID 393 (Y): CA 56.285 56.285 57.580 -1.295 RESID 393 (Y): CB 42.543 42.543 39.779 2.764 RESID 393 (Y): H 9.517 9.517 8.165 1.352 RESID 394 (A): N 124.217 124.217 127.004 -2.787 RESID 394 (A): HA 2.771 2.771 3.774 -1.003 RESID 394 (A): C 175.911 175.911 178.242 -2.331 RESID 394 (A): CA 53.257 53.257 54.772 -1.515 RESID 394 (A): CB 19.021 19.021 18.790 0.231 RESID 394 (A): H 8.984 8.984 8.786 0.198 RESID 395 (S): N 106.325 106.325 109.467 -3.142 RESID 395 (S): HA 4.769 4.769 4.773 -0.004 RESID 395 (S): C 173.686 173.686 174.275 -0.589 RESID 395 (S): CA 56.031 56.031 56.718 -0.687 RESID 395 (S): CB 66.773 66.773 64.255 2.518 RESID 395 (S): H 7.251 7.251 7.721 -0.470 RESID 396 (K): N 123.531 123.531 120.195 3.336 RESID 396 (K): HA 2.894 2.894 3.618 -0.724 RESID 396 (K): C 178.040 178.040 177.686 0.354 RESID 396 (K): CA 59.543 59.543 58.087 1.456 RESID 396 (K): CB 31.636 31.636 31.917 -0.281 RESID 396 (K): H 8.742 8.742 8.422 0.320 RESID 397 (E): N 118.740 118.740 119.347 -0.607 RESID 397 (E): HA 3.814 3.814 3.896 -0.082 RESID 397 (E): C 179.136 179.136 179.125 0.011 RESID 397 (E): CA 60.077 60.077 59.313 0.764 RESID 397 (E): CB 28.748 28.748 29.128 -0.380 RESID 397 (E): H 8.529 8.529 7.625 0.904 RESID 398 (E): N 119.987 119.987 119.638 0.349 RESID 398 (E): HA 3.835 3.835 4.086 -0.251 RESID 398 (E): C 178.564 178.564 177.499 1.065 RESID 398 (E): CA 59.362 59.362 58.598 0.764 RESID 398 (E): CB 30.431 30.431 29.074 1.357 RESID 398 (E): H 7.804 7.804 8.610 -0.806 RESID 399 (A): N 122.630 122.630 120.913 1.717 RESID 399 (A): HA 2.588 2.588 3.711 -1.123 RESID 399 (A): C 177.764 177.764 178.952 -1.188 RESID 399 (A): CA 54.361 54.361 53.719 0.642 RESID 399 (A): CB 17.665 17.665 18.197 -0.532 RESID 399 (A): H 7.294 7.294 7.344 -0.050 RESID 400 (K): N 115.403 115.403 120.158 -4.755 RESID 400 (K): HA 3.770 3.770 3.952 -0.182 RESID 400 (K): C 180.700 180.700 178.164 2.536 RESID 400 (K): CA 59.542 59.542 59.143 0.399 RESID 400 (K): CB 31.833 31.833 32.422 -0.589 RESID 400 (K): H 8.001 8.001 7.964 0.037 RESID 401 (K): N 119.756 119.756 116.078 3.678 RESID 401 (K): HA 3.969 3.969 4.267 -0.298 RESID 401 (K): C 178.347 178.347 178.515 -0.168 RESID 401 (K): CA 58.976 58.976 57.714 1.262 RESID 401 (K): CB 32.298 32.298 32.616 -0.318 RESID 401 (K): H 7.788 7.788 7.481 0.307 RESID 402 (A): N 120.725 120.725 124.675 -3.950 RESID 402 (A): HA 4.143 4.143 3.934 0.209 RESID 402 (A): C 180.118 180.118 179.175 0.943 RESID 402 (A): CA 53.772 53.772 55.062 -1.290 RESID 402 (A): CB 18.469 18.469 17.587 0.882 RESID 402 (A): H 7.334 7.334 7.506 -0.172 RESID 403 (V): N 120.431 120.431 117.267 3.164 RESID 403 (V): HA 3.362 3.362 3.649 -0.287 RESID 403 (V): C 177.205 177.205 177.560 -0.355 RESID 403 (V): CA 66.728 66.728 65.087 1.641 RESID 403 (V): CB 31.733 31.733 31.510 0.223 RESID 403 (V): H 7.480 7.480 7.578 -0.098 RESID 404 (S): N 110.126 110.126 113.016 -2.890 RESID 404 (S): HA 4.143 4.143 4.404 -0.261 RESID 404 (S): C 174.813 174.813 175.308 -0.495 RESID 404 (S): CA 60.751 60.751 59.622 1.129 RESID 404 (S): CB 63.287 63.287 62.808 0.479 RESID 404 (S): H 7.326 7.326 8.368 -1.042 RESID 405 (T): N 110.438 110.438 115.272 -4.834 RESID 405 (T): HA 4.461 4.461 4.296 0.165 RESID 405 (T): C 175.081 175.081 174.910 0.171 RESID 405 (T): CA 61.761 61.761 62.517 -0.755 RESID 405 (T): CB 69.795 69.795 69.274 0.521 RESID 405 (T): H 7.634 7.634 8.109 -0.475 RESID 406 (L): N 123.244 123.244 124.501 -1.257 RESID 406 (L): HA 4.640 4.640 4.528 0.112 RESID 406 (L): C 174.599 174.599 175.560 -0.961 RESID 406 (L): CA 53.295 53.295 52.992 0.303 RESID 406 (L): CB 40.709 40.709 41.308 -0.599 RESID 406 (L): H 7.478 7.478 7.467 0.011 RESID 407 (P): HA 4.493 4.493 4.554 -0.061 RESID 407 (P): C 177.743 177.743 177.485 0.258 RESID 407 (P): CA 63.144 63.144 62.145 0.999 RESID 407 (P): CB 32.921 32.921 32.497 0.424 RESID 408 (A): N 128.809 128.809 122.452 6.357 RESID 408 (A): HA 3.946 3.946 3.993 -0.047 RESID 408 (A): C 180.517 180.517 179.535 0.982 RESID 408 (A): CA 56.505 56.505 55.316 1.189 RESID 408 (A): CB 18.345 18.345 18.369 -0.024 RESID 408 (A): H 9.168 9.168 8.547 0.621 RESID 409 (D): N 116.520 116.520 118.207 -1.687 RESID 409 (D): HA 4.462 4.462 4.434 0.028 RESID 409 (D): C 178.081 178.081 178.637 -0.556 RESID 409 (D): CA 56.935 56.935 57.658 -0.723 RESID 409 (D): CB 40.359 40.359 40.601 -0.242 RESID 409 (D): H 9.359 9.359 8.571 0.788 RESID 410 (V): N 117.452 117.452 117.219 0.233 RESID 410 (V): HA 4.089 4.089 4.073 0.016 RESID 410 (V): C 178.675 178.675 178.656 0.019 RESID 410 (V): CA 64.875 64.875 65.342 -0.467 RESID 410 (V): CB 31.285 31.285 31.864 -0.579 RESID 410 (V): H 7.355 7.355 7.389 -0.034 RESID 411 (Q): N 119.387 119.387 118.606 0.781 RESID 411 (Q): HA 3.644 3.644 4.085 -0.441 RESID 411 (Q): C 179.168 179.168 177.656 1.512 RESID 411 (Q): CA 60.712 60.712 57.455 3.257 RESID 411 (Q): CB 28.510 28.510 28.441 0.069 RESID 411 (Q): H 8.271 8.271 8.373 -0.102 RESID 412 (A): N 118.634 118.634 122.930 -4.296 RESID 412 (A): HA 4.265 4.265 4.216 0.049 RESID 412 (A): C 177.949 177.949 178.278 -0.329 RESID 412 (A): CA 53.941 53.941 54.477 -0.535 RESID 412 (A): CB 18.327 18.327 18.692 -0.365 RESID 412 (A): H 7.794 7.794 7.804 -0.010 RESID 413 (K): N 115.842 115.842 117.427 -1.585 RESID 413 (K): HA 4.332 4.332 4.190 0.142 RESID 413 (K): C 175.829 175.829 175.846 -0.017 RESID 413 (K): CA 55.370 55.370 55.318 0.052 RESID 413 (K): CB 31.484 31.484 30.753 0.731 RESID 413 (K): H 7.398 7.398 7.890 -0.492 RESID 414 (N): N 113.776 113.776 117.355 -3.579 RESID 414 (N): HA 4.536 4.536 4.497 0.039 RESID 414 (N): C 171.075 171.075 173.578 -2.503 RESID 414 (N): CA 54.063 54.063 53.613 0.450 RESID 414 (N): CB 37.081 37.081 36.929 0.152 RESID 414 (N): H 8.178 8.178 7.745 0.433 RESID 415 (P): HA 5.002 5.002 4.459 0.543 RESID 415 (P): C 175.682 175.682 176.315 -0.633 RESID 415 (P): CA 63.490 63.490 63.752 -0.262 RESID 415 (P): CB 33.585 33.585 32.264 1.321 RESID 416 (W): N 117.925 117.925 120.205 -2.280 RESID 416 (W): HA 5.017 5.017 4.766 0.251 RESID 416 (W): C 173.607 173.607 174.599 -0.992 RESID 416 (W): CA 53.995 53.995 54.625 -0.630 RESID 416 (W): CB 31.507 31.507 29.807 1.700 RESID 416 (W): H 7.921 7.921 7.929 -0.008 RESID 417 (A): N 123.924 123.924 124.411 -0.487 RESID 417 (A): HA 4.755 4.755 4.249 0.506 RESID 417 (A): C 174.171 174.171 176.387 -2.216 RESID 417 (A): CA 51.637 51.637 52.643 -1.006 RESID 417 (A): CB 19.468 19.468 19.592 -0.124 RESID 417 (A): H 8.878 8.878 8.369 0.509 RESID 418 (K): N 129.441 129.441 120.111 9.330 RESID 418 (K): HA 5.021 5.021 4.562 0.459 RESID 418 (K): C 173.451 173.451 173.702 -0.251 RESID 418 (K): CA 52.564 52.564 53.567 -1.003 RESID 418 (K): CB 36.983 36.983 33.734 3.249 RESID 418 (K): H 9.235 9.235 8.465 0.770 RESID 419 (P): HA 3.764 3.764 4.223 -0.459 RESID 419 (P): C 178.893 178.893 177.780 1.113 RESID 419 (P): CA 62.895 62.895 63.171 -0.276 RESID 419 (P): CB 32.720 32.720 31.998 0.722 RESID 420 (L): N 126.746 126.746 125.179 1.567 RESID 420 (L): HA 3.803 3.803 4.003 -0.200 RESID 420 (L): C 179.040 179.040 178.460 0.580 RESID 420 (L): CA 57.368 57.368 56.919 0.449 RESID 420 (L): CB 39.941 39.941 41.364 -1.423 RESID 420 (L): H 9.179 9.179 8.587 0.592 RESID 421 (R): N 118.262 118.262 118.726 -0.464 RESID 421 (R): HA 4.059 4.059 3.878 0.181 RESID 421 (R): C 178.140 178.140 177.938 0.202 RESID 421 (R): CA 59.093 59.093 58.944 0.149 RESID 421 (R): CB 29.956 29.956 29.630 0.326 RESID 421 (R): H 8.014 8.014 8.324 -0.310 RESID 422 (Q): N 116.539 116.539 117.161 -0.622 RESID 422 (Q): HA 4.210 4.210 4.166 0.044 RESID 422 (Q): C 177.594 177.594 178.105 -0.511 RESID 422 (Q): CA 57.733 57.733 58.251 -0.518 RESID 422 (Q): CB 29.178 29.178 29.264 -0.086 RESID 422 (Q): H 7.258 7.258 7.593 -0.335 RESID 423 (V): N 119.665 119.665 120.784 -1.119 RESID 423 (V): HA 3.548 3.548 3.620 -0.072 RESID 423 (V): C 177.040 177.040 178.128 -1.088 RESID 423 (V): CA 65.447 65.447 65.815 -0.368 RESID 423 (V): CB 32.553 32.553 31.072 1.481 RESID 423 (V): H 7.090 7.090 7.999 -0.909 RESID 424 (Q): N 115.032 115.032 117.984 -2.952 RESID 424 (Q): HA 3.565 3.565 3.940 -0.375 RESID 424 (Q): C 177.994 177.994 177.490 0.504 RESID 424 (Q): CA 58.883 58.883 58.058 0.825 RESID 424 (Q): CB 27.060 27.060 28.110 -1.050 RESID 424 (Q): H 8.553 8.553 7.742 0.811 RESID 425 (A): N 120.742 120.742 123.135 -2.393 RESID 425 (A): HA 4.158 4.158 3.991 0.167 RESID 425 (A): C 178.545 178.545 179.548 -1.003 RESID 425 (A): CA 54.275 54.275 54.957 -0.682 RESID 425 (A): CB 18.322 18.322 18.620 -0.298 RESID 425 (A): H 7.366 7.366 8.250 -0.884 RESID 426 (D): N 117.066 117.066 119.557 -2.491 RESID 426 (D): HA 4.708 4.708 4.347 0.361 RESID 426 (D): C 176.876 176.876 177.619 -0.743 RESID 426 (D): CA 55.223 55.223 56.531 -1.308 RESID 426 (D): CB 42.500 42.500 40.207 2.293 RESID 426 (D): H 7.628 7.628 8.027 -0.399 RESID 427 (L): N 119.853 119.853 120.357 -0.504 RESID 427 (L): HA 4.299 4.299 4.344 -0.045 RESID 427 (L): C 176.118 176.118 176.581 -0.463 RESID 427 (L): CA 54.986 54.986 54.589 0.397 RESID 427 (L): CB 42.078 42.078 41.343 0.735 RESID 427 (L): H 7.242 7.242 7.841 -0.599 N HA C CA CB H RESID 325 (G): 2.042 ----- -0.218 -0.892 ----- 0.181 RESID 326 (S): 2.156 -0.387 1.906 0.453 -0.023 0.525 RESID 332 (H): ----- 0.404 -0.344 -1.799 0.363 ----- RESID 333 (G): 3.081 ----- 0.743 0.529 ----- 0.269 RESID 334 (S): 0.383 0.371 -0.252 -0.449 0.958 1.336 RESID 335 (N): -3.644 0.447 0.749 -0.412 0.894 0.069 RESID 336 (N): 0.381 0.349 1.676 -0.755 1.060 -0.238 RESID 337 (N): 3.002 -0.269 2.328 1.134 -0.714 0.379 RESID 338 (G): 0.705 ----- 1.578 1.955 ----- 0.819 RESID 339 (S): 0.137 -0.104 0.541 0.685 -0.117 -0.128 RESID 340 (L): 0.857 0.081 -0.255 0.125 0.551 -0.009 RESID 341 (K): -2.694 -0.293 -2.032 0.405 0.385 0.437 RESID 342 (S): -5.166 0.033 0.268 0.637 1.536 -0.825 RESID 343 (A): 0.755 -0.137 -1.550 0.854 -0.808 -0.548 RESID 344 (P): ----- -0.126 1.804 0.320 0.972 ----- RESID 345 (S): -1.312 -0.342 -1.259 0.560 -0.065 0.409 RESID 346 (S): -4.306 0.239 0.578 -1.714 0.727 -0.579 RESID 347 (H): 3.332 0.499 -0.967 -0.184 1.761 0.346 RESID 348 (Y): -4.447 0.242 -1.004 0.195 3.073 1.491 RESID 349 (T): -0.354 0.206 -0.839 -1.578 0.464 0.493 RESID 350 (L): -1.654 0.802 -0.614 -2.262 2.561 -0.463 RESID 351 (Q): 6.319 0.184 0.114 0.752 -3.033 0.781 RESID 352 (L): -0.519 -0.230 0.994 0.566 -0.179 0.444 RESID 353 (S): -2.853 0.016 -0.501 -0.798 0.366 -0.498 RESID 354 (S): -2.032 0.661 1.070 0.163 1.483 -0.186 RESID 355 (S): -1.624 -0.133 0.455 -0.081 1.107 1.944 RESID 356 (S): 0.603 -0.743 0.660 0.968 0.387 -0.184 RESID 357 (N): 3.068 -0.036 -1.334 -0.369 0.870 0.276 RESID 358 (Y): 2.385 -1.022 0.041 0.831 -0.575 -0.642 RESID 359 (D): -0.620 -0.177 1.354 -0.138 -0.172 -0.704 RESID 360 (N): 2.438 -0.200 0.002 -0.115 -0.498 -0.180 RESID 361 (L): 1.350 0.042 -0.470 -0.313 0.978 -0.193 RESID 362 (N): -0.827 -0.011 -0.392 -0.106 1.079 0.460 RESID 363 (G): -2.612 ----- 0.807 -0.368 ----- 0.487 RESID 364 (W): 0.504 -0.052 -1.363 1.023 -1.461 0.286 RESID 365 (A): -0.750 -0.264 -0.569 -0.150 -0.811 -0.659 RESID 366 (K): -1.697 0.074 1.523 0.353 0.179 -0.328 RESID 367 (K): 3.405 -0.097 -0.484 0.164 -0.276 0.343 RESID 368 (E): -0.279 -0.071 -1.841 -2.017 -1.559 -0.066 RESID 369 (N): -1.444 -0.021 0.374 0.051 0.258 0.078 RESID 370 (L): -3.053 0.279 0.925 -0.443 1.119 0.170 RESID 371 (K): -2.244 0.067 -0.325 0.046 0.908 0.573 RESID 372 (N): -1.628 0.047 -0.005 -0.418 -0.316 -0.130 RESID 373 (Y): 1.390 0.526 0.275 -0.534 0.421 -0.204 RESID 374 (V): -1.930 0.245 -0.661 0.089 1.962 0.548 RESID 375 (V): 0.225 1.197 -0.073 -2.141 1.174 0.328 RESID 376 (Y): -0.326 0.342 -1.386 -0.503 0.975 0.718 RESID 377 (E): 2.940 0.576 -0.508 0.218 1.290 0.209 RESID 378 (T): 9.134 0.281 0.703 -1.907 0.169 1.223 RESID 379 (T): 2.559 0.474 0.776 -0.033 0.965 0.212 RESID 380 (R): 0.090 -0.158 1.567 -1.495 1.016 0.507 RESID 381 (N): ----- -0.260 -0.126 0.702 -0.769 ----- RESID 382 (G): -2.162 ----- -0.225 -0.685 ----- 0.050 RESID 383 (Q): 1.825 0.323 -1.016 0.058 0.427 0.369 RESID 384 (P): ----- 0.191 0.060 1.019 0.357 ----- RESID 385 (W): 2.671 -0.251 -0.728 -0.308 1.440 0.303 RESID 386 (Y): 3.602 0.801 -0.272 0.832 2.730 0.584 RESID 387 (V): -0.395 -0.567 -1.731 1.531 -0.293 0.803 RESID 388 (L): 0.500 0.487 ----- -0.251 1.738 -0.584 RESID 389 (V): 2.144 1.231 -0.631 -2.318 0.238 0.876 RESID 390 (S): -3.051 0.139 -0.635 0.971 2.789 0.405 RESID 391 (G): -1.298 ----- -0.737 -1.381 ----- -0.062 RESID 392 (V): 0.375 0.210 0.642 1.835 0.291 -0.279 RESID 393 (Y): 0.348 0.108 -1.187 -1.295 2.764 1.352 RESID 394 (A): -2.787 -1.003 -2.331 -1.515 0.231 0.198 RESID 395 (S): -3.142 -0.004 -0.589 -0.687 2.518 -0.470 RESID 396 (K): 3.336 -0.724 0.354 1.456 -0.281 0.320 RESID 397 (E): -0.607 -0.082 0.011 0.764 -0.380 0.904 RESID 398 (E): 0.349 -0.251 1.065 0.764 1.357 -0.806 RESID 399 (A): 1.717 -1.123 -1.188 0.642 -0.532 -0.050 RESID 400 (K): -4.755 -0.182 2.536 0.399 -0.589 0.037 RESID 401 (K): 3.678 -0.298 -0.168 1.262 -0.318 0.307 RESID 402 (A): -3.950 0.209 0.943 -1.290 0.882 -0.172 RESID 403 (V): 3.164 -0.287 -0.355 1.641 0.223 -0.098 RESID 404 (S): -2.890 -0.261 -0.495 1.129 0.479 -1.042 RESID 405 (T): -4.834 0.165 0.171 -0.755 0.521 -0.475 RESID 406 (L): -1.257 0.112 -0.961 0.303 -0.599 0.011 RESID 407 (P): ----- -0.061 0.258 0.999 0.424 ----- RESID 408 (A): 6.357 -0.047 0.982 1.189 -0.024 0.621 RESID 409 (D): -1.687 0.028 -0.556 -0.723 -0.242 0.788 RESID 410 (V): 0.233 0.016 0.019 -0.467 -0.579 -0.034 RESID 411 (Q): 0.781 -0.441 1.512 3.257 0.069 -0.102 RESID 412 (A): -4.296 0.049 -0.329 -0.535 -0.365 -0.010 RESID 413 (K): -1.585 0.142 -0.017 0.052 0.731 -0.492 RESID 414 (N): -3.579 0.039 -2.503 0.450 0.152 0.433 RESID 415 (P): ----- 0.543 -0.633 -0.262 1.321 ----- RESID 416 (W): -2.280 0.251 -0.992 -0.630 1.700 -0.008 RESID 417 (A): -0.487 0.506 -2.216 -1.006 -0.124 0.509 RESID 418 (K): 9.330 0.459 -0.251 -1.003 3.249 0.770 RESID 419 (P): ----- -0.459 1.113 -0.276 0.722 ----- RESID 420 (L): 1.567 -0.200 0.580 0.449 -1.423 0.592 RESID 421 (R): -0.464 0.181 0.202 0.149 0.326 -0.310 RESID 422 (Q): -0.622 0.044 -0.511 -0.518 -0.086 -0.335 RESID 423 (V): -1.119 -0.072 -1.088 -0.368 1.481 -0.909 RESID 424 (Q): -2.952 -0.375 0.504 0.825 -1.050 0.811 RESID 425 (A): -2.393 0.167 -1.003 -0.682 -0.298 -0.884 RESID 426 (D): -2.491 0.361 -0.743 -1.308 2.293 -0.399 RESID 427 (L): -0.504 -0.045 -0.463 0.397 0.735 -0.599 DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 92 Average Difference: 0.053 +/- 2.842 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 105 Average Difference: -0.054 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 98 Average Difference: 0.091 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 99 Average Difference: 0.038 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 93 Average Difference: -0.495 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 92 Average Difference: -0.140 +/- 0.570 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 120.487 1.396 RESID 324 (R): HA 4.344 4.344 4.548 -0.204 RESID 324 (R): C 176.887 176.887 176.079 0.808 RESID 324 (R): CA 56.505 56.505 55.734 0.771 RESID 324 (R): CB 30.734 30.734 31.155 -0.421 RESID 324 (R): H 8.373 8.373 8.649 -0.276 RESID 325 (G): N 111.231 111.231 111.227 0.004 RESID 325 (G): C 174.037 174.037 174.609 -0.572 RESID 325 (G): CA 45.228 45.228 45.829 -0.601 RESID 325 (G): H 8.683 8.683 8.217 0.466 RESID 326 (S): N 115.541 115.541 116.664 -1.123 RESID 326 (S): HA 4.377 4.377 4.405 -0.028 RESID 326 (S): C 174.454 174.454 173.971 0.483 RESID 326 (S): CA 58.315 58.315 58.145 0.170 RESID 326 (S): CB 63.902 63.902 63.545 0.357 RESID 326 (S): H 8.237 8.237 8.550 -0.313 RESID 332 (H): HA 4.580 4.580 4.301 0.279 RESID 332 (H): C 175.292 175.292 175.858 -0.566 RESID 332 (H): CA 55.946 55.946 54.744 1.202 RESID 332 (H): CB 30.123 30.123 28.256 1.867 RESID 333 (G): N 110.527 110.527 108.814 1.713 RESID 333 (G): C 174.126 174.126 175.180 -1.054 RESID 333 (G): CA 45.327 45.327 45.255 0.072 RESID 333 (G): H 8.540 8.540 7.990 0.550 RESID 334 (S): N 115.752 115.752 121.132 -5.380 RESID 334 (S): HA 4.436 4.436 4.386 0.050 RESID 334 (S): C 174.538 174.538 174.498 0.040 RESID 334 (S): CA 58.486 58.486 57.867 0.619 RESID 334 (S): CB 63.927 63.927 61.975 1.952 RESID 334 (S): H 8.356 8.356 8.645 -0.289 RESID 335 (N): N 120.410 120.410 123.222 -2.812 RESID 335 (N): HA 4.729 4.729 4.514 0.215 RESID 335 (N): C 175.116 175.116 175.556 -0.440 RESID 335 (N): CA 53.386 53.386 54.529 -1.143 RESID 335 (N): CB 38.668 38.668 38.607 0.061 RESID 335 (N): H 8.575 8.575 8.681 -0.106 RESID 336 (N): N 119.094 119.094 117.922 1.172 RESID 336 (N): HA 4.729 4.729 4.350 0.379 RESID 336 (N): C 175.395 175.395 174.870 0.525 RESID 336 (N): CA 53.385 53.385 54.022 -0.637 RESID 336 (N): CB 38.669 38.669 37.400 1.269 RESID 336 (N): H 8.447 8.447 8.480 -0.033 RESID 337 (N): N 118.915 118.915 119.193 -0.278 RESID 337 (N): HA 4.534 4.534 4.449 0.085 RESID 337 (N): C 176.390 176.390 176.358 0.032 RESID 337 (N): CA 53.991 53.991 54.686 -0.695 RESID 337 (N): CB 38.621 38.621 37.830 0.791 RESID 337 (N): H 8.446 8.446 8.288 0.158 RESID 338 (G): N 108.851 108.851 107.217 1.634 RESID 338 (G): C 175.459 175.459 175.706 -0.247 RESID 338 (G): CA 46.752 46.752 46.285 0.467 RESID 338 (G): H 8.454 8.454 8.641 -0.187 RESID 339 (S): N 116.218 116.218 115.299 0.919 RESID 339 (S): HA 4.229 4.229 4.369 -0.140 RESID 339 (S): C 175.869 175.869 175.614 0.255 RESID 339 (S): CA 59.759 59.759 59.836 -0.077 RESID 339 (S): CB 62.973 62.973 63.508 -0.535 RESID 339 (S): H 8.170 8.170 7.810 0.360 RESID 340 (L): N 121.515 121.515 121.589 -0.074 RESID 340 (L): HA 4.002 4.002 4.266 -0.264 RESID 340 (L): C 178.399 178.399 178.500 -0.101 RESID 340 (L): CA 57.151 57.151 56.806 0.345 RESID 340 (L): CB 42.076 42.076 41.738 0.338 RESID 340 (L): H 7.790 7.790 8.156 -0.366 RESID 341 (K): N 117.145 117.145 117.110 0.035 RESID 341 (K): HA 3.808 3.808 4.111 -0.303 RESID 341 (K): C 176.960 176.960 177.094 -0.134 RESID 341 (K): CA 59.192 59.192 57.676 1.516 RESID 341 (K): CB 32.793 32.793 32.068 0.725 RESID 341 (K): H 7.893 7.893 7.629 0.264 RESID 342 (S): N 110.377 110.377 114.565 -4.188 RESID 342 (S): HA 4.369 4.369 4.245 0.124 RESID 342 (S): C 173.735 173.735 174.892 -1.157 RESID 342 (S): CA 58.141 58.141 59.701 -1.560 RESID 342 (S): CB 63.900 63.900 63.144 0.756 RESID 342 (S): H 7.546 7.546 7.481 0.065 RESID 343 (A): N 125.662 125.662 125.435 0.227 RESID 343 (A): HA 4.362 4.362 4.472 -0.110 RESID 343 (A): C 174.051 174.051 175.452 -1.401 RESID 343 (A): CA 50.572 50.572 49.525 1.047 RESID 343 (A): CB 18.134 18.134 18.715 -0.581 RESID 343 (A): H 6.852 6.852 7.434 -0.582 RESID 344 (P): HA 4.238 4.238 4.362 -0.124 RESID 344 (P): C 178.184 178.184 176.647 1.537 RESID 344 (P): CA 63.082 63.082 62.803 0.279 RESID 344 (P): CB 31.604 31.604 30.620 0.984 RESID 345 (S): N 118.662 118.662 118.782 -0.120 RESID 345 (S): HA 3.825 3.825 4.108 -0.283 RESID 345 (S): C 174.231 174.231 175.357 -1.126 RESID 345 (S): CA 60.892 60.892 59.199 1.693 RESID 345 (S): CB 63.223 63.223 62.857 0.366 RESID 345 (S): H 8.566 8.566 8.301 0.265 RESID 346 (S): N 111.938 111.938 115.854 -3.916 RESID 346 (S): HA 4.383 4.383 4.400 -0.017 RESID 346 (S): C 175.152 175.152 175.040 0.112 RESID 346 (S): CA 58.247 58.247 58.827 -0.580 RESID 346 (S): CB 63.958 63.958 63.285 0.673 RESID 346 (S): H 7.675 7.675 7.756 -0.081 RESID 347 (H): N 122.882 122.882 121.559 1.323 RESID 347 (H): HA 4.850 4.850 4.292 0.558 RESID 347 (H): C 173.574 173.574 174.297 -0.723 RESID 347 (H): CA 56.075 56.075 56.596 -0.520 RESID 347 (H): CB 31.848 31.848 29.378 2.470 RESID 347 (H): H 7.628 7.628 7.589 0.039 RESID 348 (Y): N 117.921 117.921 125.299 -7.378 RESID 348 (Y): HA 4.989 4.989 4.701 0.288 RESID 348 (Y): C 174.086 174.086 175.079 -0.993 RESID 348 (Y): CA 58.187 58.187 58.903 -0.716 RESID 348 (Y): CB 43.834 43.834 41.174 2.660 RESID 348 (Y): H 9.606 9.606 8.413 1.193 RESID 349 (T): N 115.914 115.914 113.768 2.146 RESID 349 (T): HA 5.027 5.027 4.763 0.265 RESID 349 (T): C 172.904 172.904 172.287 0.617 RESID 349 (T): CA 58.835 58.835 60.748 -1.913 RESID 349 (T): CB 70.587 70.587 70.782 -0.195 RESID 349 (T): H 8.974 8.974 8.351 0.623 RESID 350 (L): N 123.392 123.392 121.277 2.115 RESID 350 (L): HA 4.989 4.989 4.764 0.225 RESID 350 (L): C 176.111 176.111 175.085 1.026 RESID 350 (L): CA 53.098 53.098 53.099 -0.001 RESID 350 (L): CB 44.870 44.870 45.739 -0.869 RESID 350 (L): H 8.249 8.249 8.876 -0.627 RESID 351 (Q): N 122.797 122.797 119.355 3.442 RESID 351 (Q): HA 4.553 4.553 4.507 0.046 RESID 351 (Q): C 175.435 175.435 175.132 0.303 RESID 351 (Q): CA 55.943 55.943 55.654 0.290 RESID 351 (Q): CB 27.231 27.231 30.486 -3.255 RESID 351 (Q): H 8.915 8.915 7.932 0.983 RESID 352 (L): N 125.239 125.239 120.971 4.268 RESID 352 (L): HA 4.367 4.367 4.817 -0.450 RESID 352 (L): C 177.250 177.250 176.337 0.913 RESID 352 (L): CA 56.101 56.101 55.587 0.514 RESID 352 (L): CB 43.100 43.100 43.877 -0.777 RESID 352 (L): H 8.920 8.920 8.806 0.114 RESID 353 (S): N 106.816 106.816 110.140 -3.324 RESID 353 (S): HA 4.493 4.493 4.559 -0.066 RESID 353 (S): C 171.831 171.831 172.325 -0.494 RESID 353 (S): CA 57.160 57.160 57.606 -0.446 RESID 353 (S): CB 64.360 64.360 63.964 0.396 RESID 353 (S): H 7.548 7.548 8.112 -0.564 RESID 354 (S): N 113.518 113.518 114.115 -0.597 RESID 354 (S): HA 5.026 5.026 4.074 0.952 RESID 354 (S): C 172.512 172.512 171.544 0.968 RESID 354 (S): CA 57.285 57.285 56.645 0.640 RESID 354 (S): CB 65.347 65.347 64.183 1.164 RESID 354 (S): H 8.127 8.127 8.085 0.042 RESID 355 (S): N 114.624 114.624 114.797 -0.173 RESID 355 (S): HA 4.106 4.106 4.270 -0.164 RESID 355 (S): C 171.639 171.639 171.577 0.062 RESID 355 (S): CA 57.276 57.276 57.802 -0.526 RESID 355 (S): CB 64.539 64.539 64.674 -0.135 RESID 355 (S): H 8.616 8.616 6.215 2.401 RESID 356 (S): N 116.467 116.467 115.515 0.952 RESID 356 (S): HA 4.241 4.241 4.844 -0.603 RESID 356 (S): C 173.820 173.820 173.040 0.780 RESID 356 (S): CA 59.074 59.074 57.650 1.424 RESID 356 (S): CB 63.741 63.741 63.599 0.142 RESID 356 (S): H 8.132 8.132 8.319 -0.187 RESID 357 (N): N 122.206 122.206 119.301 2.905 RESID 357 (N): HA 4.921 4.921 5.012 -0.091 RESID 357 (N): C 172.965 172.965 173.844 -0.879 RESID 357 (N): CA 52.447 52.447 52.993 -0.546 RESID 357 (N): CB 40.925 40.925 40.404 0.521 RESID 357 (N): H 8.511 8.511 8.167 0.344 RESID 358 (Y): N 127.519 127.519 124.813 2.706 RESID 358 (Y): HA 2.972 2.972 4.072 -1.100 RESID 358 (Y): C 176.522 176.522 176.533 -0.011 RESID 358 (Y): CA 61.969 61.969 61.752 0.217 RESID 358 (Y): CB 37.711 37.711 38.679 -0.968 RESID 358 (Y): H 8.002 8.002 8.555 -0.553 RESID 359 (D): N 118.658 118.658 118.957 -0.299 RESID 359 (D): HA 4.144 4.144 4.453 -0.309 RESID 359 (D): C 179.804 179.804 177.341 2.463 RESID 359 (D): CA 57.503 57.503 56.598 0.905 RESID 359 (D): CB 40.178 40.178 40.457 -0.279 RESID 359 (D): H 8.033 8.033 8.736 -0.703 RESID 360 (N): N 119.802 119.802 114.315 5.487 RESID 360 (N): HA 4.303 4.303 4.687 -0.384 RESID 360 (N): C 177.720 177.720 176.646 1.074 RESID 360 (N): CA 55.450 55.450 54.550 0.900 RESID 360 (N): CB 37.763 37.763 38.683 -0.920 RESID 360 (N): H 8.380 8.380 8.071 0.309 RESID 361 (L): N 121.625 121.625 122.339 -0.714 RESID 361 (L): HA 4.097 4.097 4.247 -0.150 RESID 361 (L): C 177.738 177.738 177.192 0.546 RESID 361 (L): CA 57.565 57.565 57.874 -0.310 RESID 361 (L): CB 42.728 42.728 41.723 1.005 RESID 361 (L): H 7.243 7.243 8.246 -1.003 RESID 362 (N): N 116.601 116.601 117.410 -0.809 RESID 362 (N): HA 4.145 4.145 4.208 -0.063 RESID 362 (N): C 177.253 177.253 177.212 0.041 RESID 362 (N): CA 56.527 56.527 56.336 0.191 RESID 362 (N): CB 39.326 39.326 37.202 2.124 RESID 362 (N): H 8.284 8.284 7.860 0.424 RESID 363 (G): N 104.958 104.958 108.448 -3.490 RESID 363 (G): C 176.323 176.323 175.954 0.369 RESID 363 (G): CA 46.839 46.839 46.647 0.192 RESID 363 (G): H 8.334 8.334 8.345 -0.011 RESID 364 (W): N 125.066 125.066 124.837 0.229 RESID 364 (W): HA 4.226 4.226 4.219 0.007 RESID 364 (W): C 176.509 176.509 177.685 -1.176 RESID 364 (W): CA 61.489 61.489 60.862 0.627 RESID 364 (W): CB 27.876 27.876 29.226 -1.350 RESID 364 (W): H 7.833 7.833 7.493 0.340 RESID 365 (A): N 120.030 120.030 120.707 -0.677 RESID 365 (A): HA 2.994 2.994 3.279 -0.285 RESID 365 (A): C 179.186 179.186 179.471 -0.285 RESID 365 (A): CA 55.001 55.001 55.225 -0.224 RESID 365 (A): CB 17.088 17.088 18.028 -0.940 RESID 365 (A): H 7.701 7.701 8.582 -0.881 RESID 366 (K): N 115.064 115.064 116.484 -1.420 RESID 366 (K): HA 4.033 4.033 3.953 0.080 RESID 366 (K): C 180.830 180.830 178.812 2.018 RESID 366 (K): CA 58.991 58.991 58.395 0.596 RESID 366 (K): CB 32.350 32.350 32.426 -0.076 RESID 366 (K): H 7.562 7.562 7.887 -0.325 RESID 367 (K): N 123.180 123.180 120.393 2.787 RESID 367 (K): HA 3.907 3.907 4.023 -0.116 RESID 367 (K): C 178.319 178.319 178.514 -0.195 RESID 367 (K): CA 59.044 59.044 58.705 0.339 RESID 367 (K): CB 32.066 32.066 32.403 -0.337 RESID 367 (K): H 8.067 8.067 7.855 0.212 RESID 368 (E): N 114.882 114.882 115.023 -0.141 RESID 368 (E): HA 3.917 3.917 4.066 -0.149 RESID 368 (E): C 174.639 174.639 175.813 -1.174 RESID 368 (E): CA 55.016 55.016 56.624 -1.609 RESID 368 (E): CB 27.677 27.677 29.377 -1.700 RESID 368 (E): H 7.488 7.488 7.540 -0.052 RESID 369 (N): N 114.944 114.944 116.184 -1.240 RESID 369 (N): HA 4.272 4.272 4.257 0.015 RESID 369 (N): C 174.759 174.759 174.576 0.183 RESID 369 (N): CA 53.704 53.704 53.565 0.140 RESID 369 (N): CB 37.059 37.059 36.863 0.196 RESID 369 (N): H 7.772 7.772 7.417 0.355 RESID 370 (L): N 116.008 116.008 118.389 -2.381 RESID 370 (L): HA 4.120 4.120 3.978 0.142 RESID 370 (L): C 177.056 177.056 176.517 0.539 RESID 370 (L): CA 55.118 55.118 55.274 -0.156 RESID 370 (L): CB 41.917 41.917 41.385 0.532 RESID 370 (L): H 7.463 7.463 7.609 -0.146 RESID 371 (K): N 120.012 120.012 122.072 -2.060 RESID 371 (K): HA 4.560 4.560 4.403 0.157 RESID 371 (K): C 176.481 176.481 177.033 -0.552 RESID 371 (K): CA 55.329 55.329 55.192 0.137 RESID 371 (K): CB 34.555 34.555 32.999 1.556 RESID 371 (K): H 8.518 8.518 8.167 0.351 RESID 372 (N): N 117.610 117.610 119.271 -1.661 RESID 372 (N): HA 4.514 4.514 4.316 0.198 RESID 372 (N): C 173.445 173.445 173.049 0.396 RESID 372 (N): CA 53.437 53.437 53.736 -0.299 RESID 372 (N): CB 37.932 37.932 38.488 -0.556 RESID 372 (N): H 8.734 8.734 8.832 -0.098 RESID 373 (Y): N 117.151 117.151 117.335 -0.184 RESID 373 (Y): HA 5.395 5.395 5.423 -0.028 RESID 373 (Y): C 173.549 173.549 173.953 -0.404 RESID 373 (Y): CA 55.782 55.782 55.842 -0.060 RESID 373 (Y): CB 40.411 40.411 40.903 -0.492 RESID 373 (Y): H 7.570 7.570 7.709 -0.139 RESID 374 (V): N 120.887 120.887 122.193 -1.306 RESID 374 (V): HA 4.298 4.298 4.320 -0.022 RESID 374 (V): C 174.289 174.289 174.833 -0.544 RESID 374 (V): CA 61.714 61.714 61.443 0.271 RESID 374 (V): CB 36.584 36.584 35.644 0.940 RESID 374 (V): H 9.140 9.140 8.701 0.439 RESID 375 (V): N 126.060 126.060 122.202 3.858 RESID 375 (V): HA 5.415 5.415 4.461 0.954 RESID 375 (V): C 175.803 175.803 175.401 0.402 RESID 375 (V): CA 60.656 60.656 61.701 -1.045 RESID 375 (V): CB 32.736 32.736 31.820 0.916 RESID 375 (V): H 8.600 8.600 8.297 0.303 RESID 376 (Y): N 125.706 125.706 123.760 1.946 RESID 376 (Y): HA 5.422 5.422 5.030 0.392 RESID 376 (Y): C 172.139 172.139 173.730 -1.591 RESID 376 (Y): CA 55.129 55.129 55.817 -0.688 RESID 376 (Y): CB 41.657 41.657 39.768 1.889 RESID 376 (Y): H 9.292 9.292 7.937 1.355 RESID 377 (E): N 122.063 122.063 120.371 1.692 RESID 377 (E): HA 4.714 4.714 4.296 0.418 RESID 377 (E): C 175.011 175.011 175.446 -0.435 RESID 377 (E): CA 55.143 55.143 56.078 -0.935 RESID 377 (E): CB 32.659 32.659 30.129 2.530 RESID 377 (E): H 8.758 8.758 8.752 0.006 RESID 378 (T): N 122.855 122.855 114.733 8.122 RESID 378 (T): HA 4.848 4.848 4.556 0.292 RESID 378 (T): C 173.550 173.550 173.236 0.314 RESID 378 (T): CA 58.732 58.732 60.581 -1.849 RESID 378 (T): CB 70.181 70.181 71.253 -1.072 RESID 378 (T): H 9.160 9.160 7.298 1.862 RESID 379 (T): N 116.629 116.629 112.828 3.801 RESID 379 (T): HA 5.145 5.145 4.590 0.555 RESID 379 (T): C 173.973 173.973 173.186 0.787 RESID 379 (T): CA 60.517 60.517 60.718 -0.201 RESID 379 (T): CB 71.582 71.582 71.340 0.242 RESID 379 (T): H 8.677 8.677 8.244 0.433 RESID 380 (R): N 124.546 124.546 125.920 -1.374 RESID 380 (R): HA 4.308 4.308 4.482 -0.174 RESID 380 (R): C 176.074 176.074 174.352 1.722 RESID 380 (R): CA 55.510 55.510 56.820 -1.310 RESID 380 (R): CB 32.473 32.473 31.401 1.072 RESID 380 (R): H 9.117 9.117 8.536 0.581 RESID 381 (N): HA 4.306 4.306 4.512 -0.206 RESID 381 (N): C 175.444 175.444 175.358 0.086 RESID 381 (N): CA 54.237 54.237 53.517 0.720 RESID 381 (N): CB 37.213 37.213 37.835 -0.622 RESID 382 (G): N 103.015 103.015 106.605 -3.590 RESID 382 (G): C 173.488 173.488 173.617 -0.129 RESID 382 (G): CA 45.473 45.473 46.178 -0.705 RESID 382 (G): H 8.639 8.639 8.638 0.001 RESID 383 (Q): N 119.903 119.903 117.911 1.992 RESID 383 (Q): HA 5.000 5.000 4.476 0.524 RESID 383 (Q): C 172.730 172.730 173.495 -0.765 RESID 383 (Q): CA 52.691 52.691 52.739 -0.048 RESID 383 (Q): CB 30.711 30.711 29.974 0.737 RESID 383 (Q): H 7.697 7.697 7.870 -0.173 RESID 384 (P): HA 4.614 4.614 4.370 0.244 RESID 384 (P): C 175.576 175.576 175.392 0.184 RESID 384 (P): CA 64.002 64.002 62.672 1.330 RESID 384 (P): CB 32.545 32.545 31.983 0.562 RESID 385 (W): N 126.621 126.621 123.247 3.374 RESID 385 (W): HA 4.511 4.511 4.727 -0.216 RESID 385 (W): C 172.096 172.096 173.567 -1.471 RESID 385 (W): CA 56.082 56.082 55.345 0.737 RESID 385 (W): CB 34.174 34.174 32.866 1.308 RESID 385 (W): H 8.063 8.063 7.424 0.639 RESID 386 (Y): N 124.129 124.129 124.238 -0.109 RESID 386 (Y): HA 5.218 5.218 4.375 0.843 RESID 386 (Y): C 173.544 173.544 174.047 -0.503 RESID 386 (Y): CA 56.769 56.769 55.990 0.779 RESID 386 (Y): CB 40.433 40.433 36.585 3.848 RESID 386 (Y): H 7.954 7.954 8.229 -0.275 RESID 387 (V): N 121.167 121.167 120.644 0.523 RESID 387 (V): HA 3.863 3.863 3.995 -0.132 RESID 387 (V): C 172.675 172.675 174.610 -1.935 RESID 387 (V): CA 61.257 61.257 60.511 0.746 RESID 387 (V): CB 34.133 34.133 33.520 0.613 RESID 387 (V): H 8.409 8.409 6.759 1.650 RESID 388 (L): N 127.479 127.479 124.542 2.937 RESID 388 (L): HA 5.423 5.423 4.873 0.550 RESID 388 (L): CA 53.496 53.496 52.984 0.512 RESID 388 (L): CB 44.755 44.755 44.658 0.097 RESID 388 (L): H 8.200 8.200 8.052 0.148 RESID 389 (V): N 120.778 120.778 112.846 7.932 RESID 389 (V): HA 5.840 5.840 4.611 1.229 RESID 389 (V): C 174.934 174.934 174.311 0.623 RESID 389 (V): CA 57.827 57.827 60.972 -3.145 RESID 389 (V): CB 33.693 33.693 35.510 -1.817 RESID 389 (V): H 9.314 9.314 8.169 1.145 RESID 390 (S): N 113.588 113.588 120.547 -6.959 RESID 390 (S): HA 4.850 4.850 5.357 -0.507 RESID 390 (S): C 174.691 174.691 175.932 -1.241 RESID 390 (S): CA 58.213 58.213 56.229 1.984 RESID 390 (S): CB 66.007 66.007 63.834 2.173 RESID 390 (S): H 8.803 8.803 8.133 0.670 RESID 391 (G): N 115.161 115.161 116.702 -1.541 RESID 391 (G): C 172.208 172.208 172.216 -0.008 RESID 391 (G): CA 44.325 44.325 46.022 -1.697 RESID 391 (G): H 8.436 8.436 8.169 0.267 RESID 392 (V): N 117.033 117.033 119.084 -2.051 RESID 392 (V): HA 4.480 4.480 4.159 0.321 RESID 392 (V): C 174.635 174.635 173.758 0.877 RESID 392 (V): CA 62.203 62.203 61.189 1.014 RESID 392 (V): CB 34.237 34.237 34.975 -0.738 RESID 392 (V): H 7.188 7.188 7.601 -0.413 RESID 393 (Y): N 124.867 124.867 122.805 2.062 RESID 393 (Y): HA 4.801 4.801 4.839 -0.038 RESID 393 (Y): C 175.550 175.550 175.621 -0.071 RESID 393 (Y): CA 56.285 56.285 56.860 -0.575 RESID 393 (Y): CB 42.543 42.543 41.364 1.179 RESID 393 (Y): H 9.517 9.517 9.167 0.350 RESID 394 (A): N 124.217 124.217 125.504 -1.287 RESID 394 (A): HA 2.771 2.771 4.050 -1.279 RESID 394 (A): C 175.911 175.911 177.621 -1.710 RESID 394 (A): CA 53.257 53.257 54.003 -0.746 RESID 394 (A): CB 19.021 19.021 19.013 0.008 RESID 394 (A): H 8.984 8.984 8.610 0.374 RESID 395 (S): N 106.325 106.325 112.286 -5.961 RESID 395 (S): HA 4.769 4.769 4.659 0.110 RESID 395 (S): C 173.686 173.686 174.611 -0.925 RESID 395 (S): CA 56.031 56.031 57.258 -1.227 RESID 395 (S): CB 66.773 66.773 65.461 1.312 RESID 395 (S): H 7.251 7.251 7.762 -0.511 RESID 396 (K): N 123.531 123.531 124.725 -1.194 RESID 396 (K): HA 2.894 2.894 3.675 -0.781 RESID 396 (K): C 178.040 178.040 177.803 0.237 RESID 396 (K): CA 59.543 59.543 59.354 0.189 RESID 396 (K): CB 31.636 31.636 31.997 -0.361 RESID 396 (K): H 8.742 8.742 8.630 0.112 RESID 397 (E): N 118.740 118.740 118.289 0.451 RESID 397 (E): HA 3.814 3.814 3.930 -0.116 RESID 397 (E): C 179.136 179.136 178.835 0.301 RESID 397 (E): CA 60.077 60.077 59.548 0.529 RESID 397 (E): CB 28.748 28.748 29.041 -0.293 RESID 397 (E): H 8.529 8.529 8.415 0.114 RESID 398 (E): N 119.987 119.987 119.637 0.350 RESID 398 (E): HA 3.835 3.835 4.004 -0.169 RESID 398 (E): C 178.564 178.564 178.150 0.414 RESID 398 (E): CA 59.362 59.362 58.759 0.603 RESID 398 (E): CB 30.431 30.431 28.695 1.736 RESID 398 (E): H 7.804 7.804 8.565 -0.761 RESID 399 (A): N 122.630 122.630 119.950 2.680 RESID 399 (A): HA 2.588 2.588 2.633 -0.045 RESID 399 (A): C 177.764 177.764 178.618 -0.854 RESID 399 (A): CA 54.361 54.361 53.702 0.659 RESID 399 (A): CB 17.665 17.665 18.052 -0.387 RESID 399 (A): H 7.294 7.294 7.395 -0.101 RESID 400 (K): N 115.403 115.403 119.141 -3.738 RESID 400 (K): HA 3.770 3.770 3.942 -0.172 RESID 400 (K): C 180.700 180.700 178.614 2.086 RESID 400 (K): CA 59.542 59.542 59.104 0.438 RESID 400 (K): CB 31.833 31.833 32.427 -0.594 RESID 400 (K): H 8.001 8.001 7.996 0.005 RESID 401 (K): N 119.756 119.756 118.395 1.361 RESID 401 (K): HA 3.969 3.969 3.918 0.051 RESID 401 (K): C 178.347 178.347 178.477 -0.130 RESID 401 (K): CA 58.976 58.976 58.699 0.277 RESID 401 (K): CB 32.298 32.298 31.491 0.807 RESID 401 (K): H 7.788 7.788 7.637 0.151 RESID 402 (A): N 120.725 120.725 122.442 -1.717 RESID 402 (A): HA 4.143 4.143 4.000 0.143 RESID 402 (A): C 180.118 180.118 179.913 0.205 RESID 402 (A): CA 53.772 53.772 54.875 -1.103 RESID 402 (A): CB 18.469 18.469 18.001 0.468 RESID 402 (A): H 7.334 7.334 7.281 0.053 RESID 403 (V): N 120.431 120.431 119.105 1.326 RESID 403 (V): HA 3.362 3.362 3.624 -0.262 RESID 403 (V): C 177.205 177.205 177.990 -0.785 RESID 403 (V): CA 66.728 66.728 65.734 0.994 RESID 403 (V): CB 31.733 31.733 31.456 0.277 RESID 403 (V): H 7.480 7.480 7.861 -0.381 RESID 404 (S): N 110.126 110.126 114.850 -4.724 RESID 404 (S): HA 4.143 4.143 4.233 -0.090 RESID 404 (S): C 174.813 174.813 175.984 -1.171 RESID 404 (S): CA 60.751 60.751 61.486 -0.735 RESID 404 (S): CB 63.287 63.287 62.890 0.397 RESID 404 (S): H 7.326 7.326 8.129 -0.803 RESID 405 (T): N 110.438 110.438 114.850 -4.412 RESID 405 (T): HA 4.461 4.461 4.135 0.326 RESID 405 (T): C 175.081 175.081 175.831 -0.750 RESID 405 (T): CA 61.761 61.761 64.048 -2.287 RESID 405 (T): CB 69.795 69.795 69.176 0.619 RESID 405 (T): H 7.634 7.634 7.711 -0.077 RESID 406 (L): N 123.244 123.244 122.329 0.915 RESID 406 (L): HA 4.640 4.640 4.125 0.515 RESID 406 (L): C 174.599 174.599 176.015 -1.416 RESID 406 (L): CA 53.295 53.295 54.491 -1.196 RESID 406 (L): CB 40.709 40.709 40.976 -0.267 RESID 406 (L): H 7.478 7.478 7.491 -0.013 RESID 407 (P): HA 4.493 4.493 4.506 -0.013 RESID 407 (P): C 177.743 177.743 177.352 0.391 RESID 407 (P): CA 63.144 63.144 62.318 0.826 RESID 407 (P): CB 32.921 32.921 32.462 0.459 RESID 408 (A): N 128.809 128.809 122.651 6.158 RESID 408 (A): HA 3.946 3.946 4.032 -0.086 RESID 408 (A): C 180.517 180.517 179.254 1.263 RESID 408 (A): CA 56.505 56.505 55.669 0.836 RESID 408 (A): CB 18.345 18.345 18.142 0.203 RESID 408 (A): H 9.168 9.168 8.623 0.545 RESID 409 (D): N 116.520 116.520 118.589 -2.069 RESID 409 (D): HA 4.462 4.462 4.449 0.013 RESID 409 (D): C 178.081 178.081 178.223 -0.142 RESID 409 (D): CA 56.935 56.935 57.275 -0.340 RESID 409 (D): CB 40.359 40.359 39.844 0.515 RESID 409 (D): H 9.359 9.359 8.603 0.756 RESID 410 (V): N 117.452 117.452 117.852 -0.400 RESID 410 (V): HA 4.089 4.089 4.132 -0.043 RESID 410 (V): C 178.675 178.675 177.846 0.829 RESID 410 (V): CA 64.875 64.875 65.696 -0.821 RESID 410 (V): CB 31.285 31.285 31.751 -0.466 RESID 410 (V): H 7.355 7.355 7.773 -0.418 RESID 411 (Q): N 119.387 119.387 119.766 -0.379 RESID 411 (Q): HA 3.644 3.644 4.140 -0.496 RESID 411 (Q): C 179.168 179.168 178.710 0.458 RESID 411 (Q): CA 60.712 60.712 58.367 2.345 RESID 411 (Q): CB 28.510 28.510 28.584 -0.074 RESID 411 (Q): H 8.271 8.271 8.429 -0.158 RESID 412 (A): N 118.634 118.634 124.708 -6.074 RESID 412 (A): HA 4.265 4.265 4.109 0.156 RESID 412 (A): C 177.949 177.949 178.727 -0.778 RESID 412 (A): CA 53.941 53.941 54.988 -1.047 RESID 412 (A): CB 18.327 18.327 18.359 -0.032 RESID 412 (A): H 7.794 7.794 8.547 -0.753 RESID 413 (K): N 115.842 115.842 115.568 0.274 RESID 413 (K): HA 4.332 4.332 4.313 0.019 RESID 413 (K): C 175.829 175.829 176.034 -0.205 RESID 413 (K): CA 55.370 55.370 55.039 0.331 RESID 413 (K): CB 31.484 31.484 31.932 -0.448 RESID 413 (K): H 7.398 7.398 7.659 -0.261 RESID 414 (N): N 113.776 113.776 118.238 -4.462 RESID 414 (N): HA 4.536 4.536 4.552 -0.016 RESID 414 (N): C 171.075 171.075 173.882 -2.807 RESID 414 (N): CA 54.063 54.063 53.322 0.741 RESID 414 (N): CB 37.081 37.081 36.363 0.718 RESID 414 (N): H 8.178 8.178 8.188 -0.010 RESID 415 (P): HA 5.002 5.002 4.510 0.492 RESID 415 (P): C 175.682 175.682 176.236 -0.554 RESID 415 (P): CA 63.490 63.490 63.518 -0.028 RESID 415 (P): CB 33.585 33.585 32.225 1.360 RESID 416 (W): N 117.925 117.925 115.111 2.814 RESID 416 (W): HA 5.017 5.017 4.853 0.164 RESID 416 (W): C 173.607 173.607 174.214 -0.607 RESID 416 (W): CA 53.995 53.995 54.850 -0.855 RESID 416 (W): CB 31.507 31.507 30.576 0.931 RESID 416 (W): H 7.921 7.921 8.051 -0.130 RESID 417 (A): N 123.924 123.924 123.856 0.068 RESID 417 (A): HA 4.755 4.755 4.388 0.367 RESID 417 (A): C 174.171 174.171 176.427 -2.256 RESID 417 (A): CA 51.637 51.637 51.921 -0.284 RESID 417 (A): CB 19.468 19.468 18.725 0.743 RESID 417 (A): H 8.878 8.878 8.631 0.247 RESID 418 (K): N 129.441 129.441 126.859 2.582 RESID 418 (K): HA 5.021 5.021 3.971 1.050 RESID 418 (K): C 173.451 173.451 173.952 -0.501 RESID 418 (K): CA 52.564 52.564 52.341 0.223 RESID 418 (K): CB 36.983 36.983 32.531 4.452 RESID 418 (K): H 9.235 9.235 7.719 1.516 RESID 419 (P): HA 3.764 3.764 4.072 -0.308 RESID 419 (P): C 178.893 178.893 177.532 1.361 RESID 419 (P): CA 62.895 62.895 62.814 0.081 RESID 419 (P): CB 32.720 32.720 32.367 0.353 RESID 420 (L): N 126.746 126.746 119.141 7.605 RESID 420 (L): HA 3.803 3.803 4.158 -0.355 RESID 420 (L): C 179.040 179.040 178.868 0.172 RESID 420 (L): CA 57.368 57.368 56.916 0.452 RESID 420 (L): CB 39.941 39.941 41.514 -1.573 RESID 420 (L): H 9.179 9.179 7.980 1.199 RESID 421 (R): N 118.262 118.262 118.751 -0.489 RESID 421 (R): HA 4.059 4.059 3.860 0.199 RESID 421 (R): C 178.140 178.140 177.175 0.965 RESID 421 (R): CA 59.093 59.093 58.878 0.215 RESID 421 (R): CB 29.956 29.956 29.869 0.087 RESID 421 (R): H 8.014 8.014 8.218 -0.204 RESID 422 (Q): N 116.539 116.539 115.411 1.128 RESID 422 (Q): HA 4.210 4.210 4.310 -0.100 RESID 422 (Q): C 177.594 177.594 178.474 -0.880 RESID 422 (Q): CA 57.733 57.733 58.020 -0.287 RESID 422 (Q): CB 29.178 29.178 28.591 0.587 RESID 422 (Q): H 7.258 7.258 7.719 -0.461 RESID 423 (V): N 119.665 119.665 121.728 -2.063 RESID 423 (V): HA 3.548 3.548 3.776 -0.228 RESID 423 (V): C 177.040 177.040 178.440 -1.400 RESID 423 (V): CA 65.447 65.447 65.904 -0.457 RESID 423 (V): CB 32.553 32.553 31.626 0.927 RESID 423 (V): H 7.090 7.090 7.500 -0.410 RESID 424 (Q): N 115.032 115.032 118.678 -3.646 RESID 424 (Q): HA 3.565 3.565 4.175 -0.610 RESID 424 (Q): C 177.994 177.994 176.636 1.358 RESID 424 (Q): CA 58.883 58.883 57.367 1.516 RESID 424 (Q): CB 27.060 27.060 28.304 -1.244 RESID 424 (Q): H 8.553 8.553 7.776 0.777 RESID 425 (A): N 120.742 120.742 122.192 -1.450 RESID 425 (A): HA 4.158 4.158 4.233 -0.075 RESID 425 (A): C 178.545 178.545 178.399 0.146 RESID 425 (A): CA 54.275 54.275 53.836 0.439 RESID 425 (A): CB 18.322 18.322 19.077 -0.755 RESID 425 (A): H 7.366 7.366 8.144 -0.778 RESID 426 (D): N 117.066 117.066 117.650 -0.584 RESID 426 (D): HA 4.708 4.708 4.572 0.136 RESID 426 (D): C 176.876 176.876 177.245 -0.369 RESID 426 (D): CA 55.223 55.223 55.381 -0.158 RESID 426 (D): CB 42.500 42.500 41.196 1.304 RESID 426 (D): H 7.628 7.628 7.765 -0.137 RESID 427 (L): N 119.853 119.853 120.686 -0.833 RESID 427 (L): HA 4.299 4.299 4.108 0.191 RESID 427 (L): C 176.118 176.118 176.823 -0.705 RESID 427 (L): CA 54.986 54.986 55.119 -0.133 RESID 427 (L): CB 42.078 42.078 42.074 0.004 RESID 427 (L): H 7.242 7.242 7.871 -0.629 N HA C CA CB H RESID 325 (G): 0.004 ----- -0.572 -0.601 ----- 0.466 RESID 326 (S): -1.123 -0.028 0.483 0.170 0.357 -0.313 RESID 332 (H): ----- 0.279 -0.566 1.202 1.867 ----- RESID 333 (G): 1.713 ----- -1.054 0.072 ----- 0.550 RESID 334 (S): -5.380 0.050 0.040 0.619 1.952 -0.289 RESID 335 (N): -2.812 0.215 -0.440 -1.143 0.061 -0.106 RESID 336 (N): 1.172 0.379 0.525 -0.637 1.269 -0.033 RESID 337 (N): -0.278 0.085 0.032 -0.695 0.791 0.158 RESID 338 (G): 1.634 ----- -0.247 0.467 ----- -0.187 RESID 339 (S): 0.919 -0.140 0.255 -0.077 -0.535 0.360 RESID 340 (L): -0.074 -0.264 -0.101 0.345 0.338 -0.366 RESID 341 (K): 0.035 -0.303 -0.134 1.516 0.725 0.264 RESID 342 (S): -4.188 0.124 -1.157 -1.560 0.756 0.065 RESID 343 (A): 0.227 -0.110 -1.401 1.047 -0.581 -0.582 RESID 344 (P): ----- -0.124 1.537 0.279 0.984 ----- RESID 345 (S): -0.120 -0.283 -1.126 1.693 0.366 0.265 RESID 346 (S): -3.916 -0.017 0.112 -0.580 0.673 -0.081 RESID 347 (H): 1.323 0.558 -0.723 -0.520 2.470 0.039 RESID 348 (Y): -7.378 0.288 -0.993 -0.716 2.660 1.193 RESID 349 (T): 2.146 0.265 0.617 -1.913 -0.195 0.623 RESID 350 (L): 2.115 0.225 1.026 -0.001 -0.869 -0.627 RESID 351 (Q): 3.442 0.046 0.303 0.290 -3.255 0.983 RESID 352 (L): 4.268 -0.450 0.913 0.514 -0.777 0.114 RESID 353 (S): -3.324 -0.066 -0.494 -0.446 0.396 -0.564 RESID 354 (S): -0.597 0.952 0.968 0.640 1.164 0.042 RESID 355 (S): -0.173 -0.164 0.062 -0.526 -0.135 2.401 RESID 356 (S): 0.952 -0.603 0.780 1.424 0.142 -0.187 RESID 357 (N): 2.905 -0.091 -0.879 -0.546 0.521 0.344 RESID 358 (Y): 2.706 -1.100 -0.011 0.217 -0.968 -0.553 RESID 359 (D): -0.299 -0.309 2.463 0.905 -0.279 -0.703 RESID 360 (N): 5.487 -0.384 1.074 0.900 -0.920 0.309 RESID 361 (L): -0.714 -0.150 0.546 -0.310 1.005 -1.003 RESID 362 (N): -0.809 -0.063 0.041 0.191 2.124 0.424 RESID 363 (G): -3.490 ----- 0.369 0.192 ----- -0.011 RESID 364 (W): 0.229 0.007 -1.176 0.627 -1.350 0.340 RESID 365 (A): -0.677 -0.285 -0.285 -0.224 -0.940 -0.881 RESID 366 (K): -1.420 0.080 2.018 0.596 -0.076 -0.325 RESID 367 (K): 2.787 -0.116 -0.195 0.339 -0.337 0.212 RESID 368 (E): -0.141 -0.149 -1.174 -1.609 -1.700 -0.052 RESID 369 (N): -1.240 0.015 0.183 0.140 0.196 0.355 RESID 370 (L): -2.381 0.142 0.539 -0.156 0.532 -0.146 RESID 371 (K): -2.060 0.157 -0.552 0.137 1.556 0.351 RESID 372 (N): -1.661 0.198 0.396 -0.299 -0.556 -0.098 RESID 373 (Y): -0.184 -0.028 -0.404 -0.060 -0.492 -0.139 RESID 374 (V): -1.306 -0.022 -0.544 0.271 0.940 0.439 RESID 375 (V): 3.858 0.954 0.402 -1.045 0.916 0.303 RESID 376 (Y): 1.946 0.392 -1.591 -0.688 1.889 1.355 RESID 377 (E): 1.692 0.418 -0.435 -0.935 2.530 0.006 RESID 378 (T): 8.122 0.292 0.314 -1.849 -1.072 1.862 RESID 379 (T): 3.801 0.555 0.787 -0.201 0.242 0.433 RESID 380 (R): -1.374 -0.174 1.722 -1.310 1.072 0.581 RESID 381 (N): ----- -0.206 0.086 0.720 -0.622 ----- RESID 382 (G): -3.590 ----- -0.129 -0.705 ----- 0.001 RESID 383 (Q): 1.992 0.524 -0.765 -0.048 0.737 -0.173 RESID 384 (P): ----- 0.244 0.184 1.330 0.562 ----- RESID 385 (W): 3.374 -0.216 -1.471 0.737 1.308 0.639 RESID 386 (Y): -0.109 0.843 -0.503 0.779 3.848 -0.275 RESID 387 (V): 0.523 -0.132 -1.935 0.746 0.613 1.650 RESID 388 (L): 2.937 0.550 ----- 0.512 0.097 0.148 RESID 389 (V): 7.932 1.229 0.623 -3.145 -1.817 1.145 RESID 390 (S): -6.959 -0.507 -1.241 1.984 2.173 0.670 RESID 391 (G): -1.541 ----- -0.008 -1.697 ----- 0.267 RESID 392 (V): -2.051 0.321 0.877 1.014 -0.738 -0.413 RESID 393 (Y): 2.062 -0.038 -0.071 -0.575 1.179 0.350 RESID 394 (A): -1.287 -1.279 -1.710 -0.746 0.008 0.374 RESID 395 (S): -5.961 0.110 -0.925 -1.227 1.312 -0.511 RESID 396 (K): -1.194 -0.781 0.237 0.189 -0.361 0.112 RESID 397 (E): 0.451 -0.116 0.301 0.529 -0.293 0.114 RESID 398 (E): 0.350 -0.169 0.414 0.603 1.736 -0.761 RESID 399 (A): 2.680 -0.045 -0.854 0.659 -0.387 -0.101 RESID 400 (K): -3.738 -0.172 2.086 0.438 -0.594 0.005 RESID 401 (K): 1.361 0.051 -0.130 0.277 0.807 0.151 RESID 402 (A): -1.717 0.143 0.205 -1.103 0.468 0.053 RESID 403 (V): 1.326 -0.262 -0.785 0.994 0.277 -0.381 RESID 404 (S): -4.724 -0.090 -1.171 -0.735 0.397 -0.803 RESID 405 (T): -4.412 0.326 -0.750 -2.287 0.619 -0.077 RESID 406 (L): 0.915 0.515 -1.416 -1.196 -0.267 -0.013 RESID 407 (P): ----- -0.013 0.391 0.826 0.459 ----- RESID 408 (A): 6.158 -0.086 1.263 0.836 0.203 0.545 RESID 409 (D): -2.069 0.013 -0.142 -0.340 0.515 0.756 RESID 410 (V): -0.400 -0.043 0.829 -0.821 -0.466 -0.418 RESID 411 (Q): -0.379 -0.496 0.458 2.345 -0.074 -0.158 RESID 412 (A): -6.074 0.156 -0.778 -1.047 -0.032 -0.753 RESID 413 (K): 0.274 0.019 -0.205 0.331 -0.448 -0.261 RESID 414 (N): -4.462 -0.016 -2.807 0.741 0.718 -0.010 RESID 415 (P): ----- 0.492 -0.554 -0.028 1.360 ----- RESID 416 (W): 2.814 0.164 -0.607 -0.855 0.931 -0.130 RESID 417 (A): 0.068 0.367 -2.256 -0.284 0.743 0.247 RESID 418 (K): 2.582 1.050 -0.501 0.223 4.452 1.516 RESID 419 (P): ----- -0.308 1.361 0.081 0.353 ----- RESID 420 (L): 7.605 -0.355 0.172 0.452 -1.573 1.199 RESID 421 (R): -0.489 0.199 0.965 0.215 0.087 -0.204 RESID 422 (Q): 1.128 -0.100 -0.880 -0.287 0.587 -0.461 RESID 423 (V): -2.063 -0.228 -1.400 -0.457 0.927 -0.410 RESID 424 (Q): -3.646 -0.610 1.358 1.516 -1.244 0.777 RESID 425 (A): -1.450 -0.075 0.146 0.439 -0.755 -0.778 RESID 426 (D): -0.584 0.136 -0.369 -0.158 1.304 -0.137 RESID 427 (L): -0.833 0.191 -0.705 -0.133 0.004 -0.629 DATA CS_STAT_INFO N RMS: 3.023 ppm Count: 92 Average Difference: 0.059 +/- 3.039 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 105 Average Difference: -0.052 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 98 Average Difference: 0.103 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 0.925 ppm Count: 99 Average Difference: 0.015 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 93 Average Difference: -0.367 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 92 Average Difference: -0.111 +/- 0.613 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 124.460 -2.577 RESID 324 (R): HA 4.344 4.344 4.258 0.086 RESID 324 (R): C 176.887 176.887 175.528 1.359 RESID 324 (R): CA 56.505 56.505 56.439 0.066 RESID 324 (R): CB 30.734 30.734 30.301 0.433 RESID 324 (R): H 8.373 8.373 8.477 -0.104 RESID 325 (G): N 111.231 111.231 112.165 -0.934 RESID 325 (G): C 174.037 174.037 173.606 0.431 RESID 325 (G): CA 45.228 45.228 44.990 0.238 RESID 325 (G): H 8.683 8.683 8.421 0.262 RESID 326 (S): N 115.541 115.541 115.641 -0.100 RESID 326 (S): HA 4.377 4.377 4.303 0.074 RESID 326 (S): C 174.454 174.454 175.225 -0.771 RESID 326 (S): CA 58.315 58.315 59.227 -0.912 RESID 326 (S): CB 63.902 63.902 63.373 0.528 RESID 326 (S): H 8.237 8.237 7.835 0.402 RESID 332 (H): HA 4.580 4.580 4.576 0.004 RESID 332 (H): C 175.292 175.292 176.268 -0.976 RESID 332 (H): CA 55.946 55.946 56.552 -0.606 RESID 332 (H): CB 30.123 30.123 30.678 -0.555 RESID 333 (G): N 110.527 110.527 111.193 -0.666 RESID 333 (G): C 174.126 174.126 174.832 -0.706 RESID 333 (G): CA 45.327 45.327 46.225 -0.898 RESID 333 (G): H 8.540 8.540 8.453 0.087 RESID 334 (S): N 115.752 115.752 116.506 -0.754 RESID 334 (S): HA 4.436 4.436 4.572 -0.136 RESID 334 (S): C 174.538 174.538 173.301 1.237 RESID 334 (S): CA 58.486 58.486 57.778 0.709 RESID 334 (S): CB 63.927 63.927 65.321 -1.394 RESID 334 (S): H 8.356 8.356 8.667 -0.311 RESID 335 (N): N 120.410 120.410 118.368 2.042 RESID 335 (N): HA 4.729 4.729 4.849 -0.120 RESID 335 (N): C 175.116 175.116 173.197 1.919 RESID 335 (N): CA 53.386 53.386 53.063 0.323 RESID 335 (N): CB 38.668 38.668 39.827 -1.159 RESID 335 (N): H 8.575 8.575 8.489 0.086 RESID 336 (N): N 119.094 119.094 118.014 1.080 RESID 336 (N): HA 4.729 4.729 4.708 0.021 RESID 336 (N): C 175.395 175.395 173.187 2.208 RESID 336 (N): CA 53.385 53.385 53.120 0.265 RESID 336 (N): CB 38.669 38.669 39.700 -1.031 RESID 336 (N): H 8.447 8.447 8.643 -0.196 RESID 337 (N): N 118.915 118.915 118.330 0.585 RESID 337 (N): HA 4.534 4.534 4.561 -0.027 RESID 337 (N): C 176.390 176.390 175.342 1.048 RESID 337 (N): CA 53.991 53.991 53.842 0.149 RESID 337 (N): CB 38.621 38.621 37.974 0.647 RESID 337 (N): H 8.446 8.446 8.555 -0.109 RESID 338 (G): N 108.851 108.851 107.066 1.785 RESID 338 (G): C 175.459 175.459 175.526 -0.067 RESID 338 (G): CA 46.752 46.752 46.111 0.641 RESID 338 (G): H 8.454 8.454 8.704 -0.250 RESID 339 (S): N 116.218 116.218 114.665 1.553 RESID 339 (S): HA 4.229 4.229 4.232 -0.003 RESID 339 (S): C 175.869 175.869 175.726 0.143 RESID 339 (S): CA 59.759 59.759 60.649 -0.890 RESID 339 (S): CB 62.973 62.973 63.386 -0.413 RESID 339 (S): H 8.170 8.170 8.511 -0.341 RESID 340 (L): N 121.515 121.515 116.384 5.131 RESID 340 (L): HA 4.002 4.002 4.488 -0.486 RESID 340 (L): C 178.399 178.399 178.244 0.155 RESID 340 (L): CA 57.151 57.151 56.416 0.735 RESID 340 (L): CB 42.076 42.076 41.699 0.377 RESID 340 (L): H 7.790 7.790 7.843 -0.053 RESID 341 (K): N 117.145 117.145 120.290 -3.145 RESID 341 (K): HA 3.808 3.808 4.148 -0.340 RESID 341 (K): C 176.960 176.960 178.032 -1.072 RESID 341 (K): CA 59.192 59.192 57.829 1.363 RESID 341 (K): CB 32.793 32.793 32.034 0.759 RESID 341 (K): H 7.893 7.893 8.029 -0.136 RESID 342 (S): N 110.377 110.377 114.946 -4.569 RESID 342 (S): HA 4.369 4.369 4.215 0.154 RESID 342 (S): C 173.735 173.735 174.785 -1.050 RESID 342 (S): CA 58.141 58.141 60.226 -2.085 RESID 342 (S): CB 63.900 63.900 63.022 0.878 RESID 342 (S): H 7.546 7.546 7.658 -0.112 RESID 343 (A): N 125.662 125.662 124.565 1.097 RESID 343 (A): HA 4.362 4.362 4.444 -0.082 RESID 343 (A): C 174.051 174.051 175.121 -1.070 RESID 343 (A): CA 50.572 50.572 49.560 1.012 RESID 343 (A): CB 18.134 18.134 18.905 -0.771 RESID 343 (A): H 6.852 6.852 7.433 -0.581 RESID 344 (P): HA 4.238 4.238 4.299 -0.061 RESID 344 (P): C 178.184 178.184 176.598 1.586 RESID 344 (P): CA 63.082 63.082 62.820 0.262 RESID 344 (P): CB 31.604 31.604 30.618 0.986 RESID 345 (S): N 118.662 118.662 119.968 -1.306 RESID 345 (S): HA 3.825 3.825 4.140 -0.315 RESID 345 (S): C 174.231 174.231 175.509 -1.278 RESID 345 (S): CA 60.892 60.892 59.917 0.975 RESID 345 (S): CB 63.223 63.223 63.059 0.164 RESID 345 (S): H 8.566 8.566 8.056 0.510 RESID 346 (S): N 111.938 111.938 116.249 -4.311 RESID 346 (S): HA 4.383 4.383 4.224 0.159 RESID 346 (S): C 175.152 175.152 174.249 0.903 RESID 346 (S): CA 58.247 58.247 60.031 -1.784 RESID 346 (S): CB 63.958 63.958 63.184 0.775 RESID 346 (S): H 7.675 7.675 8.110 -0.435 RESID 347 (H): N 122.882 122.882 120.183 2.699 RESID 347 (H): HA 4.850 4.850 4.836 0.014 RESID 347 (H): C 173.574 173.574 174.938 -1.364 RESID 347 (H): CA 56.075 56.075 55.420 0.655 RESID 347 (H): CB 31.848 31.848 30.458 1.390 RESID 347 (H): H 7.628 7.628 7.149 0.479 RESID 348 (Y): N 117.921 117.921 123.380 -5.459 RESID 348 (Y): HA 4.989 4.989 4.730 0.259 RESID 348 (Y): C 174.086 174.086 175.369 -1.283 RESID 348 (Y): CA 58.187 58.187 58.210 -0.023 RESID 348 (Y): CB 43.834 43.834 41.206 2.628 RESID 348 (Y): H 9.606 9.606 8.227 1.379 RESID 349 (T): N 115.914 115.914 114.593 1.321 RESID 349 (T): HA 5.027 5.027 4.681 0.346 RESID 349 (T): C 172.904 172.904 173.228 -0.324 RESID 349 (T): CA 58.835 58.835 61.679 -2.844 RESID 349 (T): CB 70.587 70.587 69.521 1.066 RESID 349 (T): H 8.974 8.974 8.224 0.750 RESID 350 (L): N 123.392 123.392 128.632 -5.240 RESID 350 (L): HA 4.989 4.989 4.705 0.284 RESID 350 (L): C 176.111 176.111 176.400 -0.289 RESID 350 (L): CA 53.098 53.098 55.426 -2.328 RESID 350 (L): CB 44.870 44.870 42.528 2.342 RESID 350 (L): H 8.249 8.249 8.675 -0.426 RESID 351 (Q): N 122.797 122.797 116.465 6.332 RESID 351 (Q): HA 4.553 4.553 4.721 -0.168 RESID 351 (Q): C 175.435 175.435 176.319 -0.884 RESID 351 (Q): CA 55.943 55.943 54.775 1.169 RESID 351 (Q): CB 27.231 27.231 31.671 -4.440 RESID 351 (Q): H 8.915 8.915 8.136 0.779 RESID 352 (L): N 125.239 125.239 126.433 -1.194 RESID 352 (L): HA 4.367 4.367 4.428 -0.061 RESID 352 (L): C 177.250 177.250 176.387 0.863 RESID 352 (L): CA 56.101 56.101 57.240 -1.139 RESID 352 (L): CB 43.100 43.100 42.853 0.247 RESID 352 (L): H 8.920 8.920 8.458 0.462 RESID 353 (S): N 106.816 106.816 108.233 -1.417 RESID 353 (S): HA 4.493 4.493 4.476 0.017 RESID 353 (S): C 171.831 171.831 172.398 -0.567 RESID 353 (S): CA 57.160 57.160 57.718 -0.558 RESID 353 (S): CB 64.360 64.360 64.141 0.219 RESID 353 (S): H 7.548 7.548 8.171 -0.623 RESID 354 (S): N 113.518 113.518 114.664 -1.146 RESID 354 (S): HA 5.026 5.026 4.493 0.533 RESID 354 (S): C 172.512 172.512 171.966 0.546 RESID 354 (S): CA 57.285 57.285 57.575 -0.290 RESID 354 (S): CB 65.347 65.347 65.489 -0.142 RESID 354 (S): H 8.127 8.127 8.066 0.061 RESID 355 (S): N 114.624 114.624 113.545 1.079 RESID 355 (S): HA 4.106 4.106 4.094 0.012 RESID 355 (S): C 171.639 171.639 171.946 -0.307 RESID 355 (S): CA 57.276 57.276 57.826 -0.550 RESID 355 (S): CB 64.539 64.539 64.260 0.279 RESID 355 (S): H 8.616 8.616 6.270 2.346 RESID 356 (S): N 116.467 116.467 115.075 1.392 RESID 356 (S): HA 4.241 4.241 4.969 -0.728 RESID 356 (S): C 173.820 173.820 173.263 0.557 RESID 356 (S): CA 59.074 59.074 57.654 1.420 RESID 356 (S): CB 63.741 63.741 62.753 0.988 RESID 356 (S): H 8.132 8.132 8.394 -0.262 RESID 357 (N): N 122.206 122.206 118.505 3.701 RESID 357 (N): HA 4.921 4.921 4.932 -0.011 RESID 357 (N): C 172.965 172.965 174.300 -1.335 RESID 357 (N): CA 52.447 52.447 52.839 -0.392 RESID 357 (N): CB 40.925 40.925 39.434 1.491 RESID 357 (N): H 8.511 8.511 7.852 0.659 RESID 358 (Y): N 127.519 127.519 124.400 3.119 RESID 358 (Y): HA 2.972 2.972 3.818 -0.846 RESID 358 (Y): C 176.522 176.522 176.322 0.200 RESID 358 (Y): CA 61.969 61.969 61.819 0.150 RESID 358 (Y): CB 37.711 37.711 38.395 -0.684 RESID 358 (Y): H 8.002 8.002 8.731 -0.729 RESID 359 (D): N 118.658 118.658 118.794 -0.136 RESID 359 (D): HA 4.144 4.144 4.347 -0.203 RESID 359 (D): C 179.804 179.804 178.110 1.694 RESID 359 (D): CA 57.503 57.503 58.374 -0.871 RESID 359 (D): CB 40.178 40.178 40.163 0.015 RESID 359 (D): H 8.033 8.033 8.922 -0.889 RESID 360 (N): N 119.802 119.802 118.286 1.516 RESID 360 (N): HA 4.303 4.303 4.472 -0.169 RESID 360 (N): C 177.720 177.720 177.641 0.079 RESID 360 (N): CA 55.450 55.450 55.806 -0.356 RESID 360 (N): CB 37.763 37.763 38.119 -0.356 RESID 360 (N): H 8.380 8.380 8.436 -0.056 RESID 361 (L): N 121.625 121.625 121.808 -0.183 RESID 361 (L): HA 4.097 4.097 4.168 -0.071 RESID 361 (L): C 177.738 177.738 177.667 0.071 RESID 361 (L): CA 57.565 57.565 57.921 -0.356 RESID 361 (L): CB 42.728 42.728 41.542 1.186 RESID 361 (L): H 7.243 7.243 7.915 -0.672 RESID 362 (N): N 116.601 116.601 117.121 -0.520 RESID 362 (N): HA 4.145 4.145 4.144 0.001 RESID 362 (N): C 177.253 177.253 177.676 -0.423 RESID 362 (N): CA 56.527 56.527 55.970 0.557 RESID 362 (N): CB 39.326 39.326 37.953 1.373 RESID 362 (N): H 8.284 8.284 8.528 -0.244 RESID 363 (G): N 104.958 104.958 107.578 -2.620 RESID 363 (G): C 176.323 176.323 175.624 0.699 RESID 363 (G): CA 46.839 46.839 46.831 0.008 RESID 363 (G): H 8.334 8.334 7.831 0.503 RESID 364 (W): N 125.066 125.066 124.631 0.435 RESID 364 (W): HA 4.226 4.226 4.113 0.113 RESID 364 (W): C 176.509 176.509 177.864 -1.355 RESID 364 (W): CA 61.489 61.489 61.095 0.394 RESID 364 (W): CB 27.876 27.876 29.172 -1.296 RESID 364 (W): H 7.833 7.833 8.023 -0.190 RESID 365 (A): N 120.030 120.030 120.329 -0.299 RESID 365 (A): HA 2.994 2.994 3.398 -0.404 RESID 365 (A): C 179.186 179.186 179.833 -0.647 RESID 365 (A): CA 55.001 55.001 54.673 0.328 RESID 365 (A): CB 17.088 17.088 17.879 -0.791 RESID 365 (A): H 7.701 7.701 8.092 -0.391 RESID 366 (K): N 115.064 115.064 116.472 -1.408 RESID 366 (K): HA 4.033 4.033 4.004 0.029 RESID 366 (K): C 180.830 180.830 178.477 2.353 RESID 366 (K): CA 58.991 58.991 58.587 0.404 RESID 366 (K): CB 32.350 32.350 32.406 -0.056 RESID 366 (K): H 7.562 7.562 7.496 0.066 RESID 367 (K): N 123.180 123.180 119.720 3.460 RESID 367 (K): HA 3.907 3.907 4.063 -0.156 RESID 367 (K): C 178.319 178.319 178.197 0.122 RESID 367 (K): CA 59.044 59.044 58.759 0.285 RESID 367 (K): CB 32.066 32.066 32.801 -0.735 RESID 367 (K): H 8.067 8.067 7.794 0.273 RESID 368 (E): N 114.882 114.882 114.386 0.496 RESID 368 (E): HA 3.917 3.917 4.108 -0.191 RESID 368 (E): C 174.639 174.639 176.387 -1.748 RESID 368 (E): CA 55.016 55.016 56.680 -1.664 RESID 368 (E): CB 27.677 27.677 29.736 -2.059 RESID 368 (E): H 7.488 7.488 7.793 -0.305 RESID 369 (N): N 114.944 114.944 115.781 -0.837 RESID 369 (N): HA 4.272 4.272 4.227 0.045 RESID 369 (N): C 174.759 174.759 174.593 0.166 RESID 369 (N): CA 53.704 53.704 53.769 -0.065 RESID 369 (N): CB 37.059 37.059 35.972 1.087 RESID 369 (N): H 7.772 7.772 7.790 -0.018 RESID 370 (L): N 116.008 116.008 119.441 -3.433 RESID 370 (L): HA 4.120 4.120 3.870 0.250 RESID 370 (L): C 177.056 177.056 176.469 0.587 RESID 370 (L): CA 55.118 55.118 55.495 -0.377 RESID 370 (L): CB 41.917 41.917 41.146 0.771 RESID 370 (L): H 7.463 7.463 7.478 -0.015 RESID 371 (K): N 120.012 120.012 123.584 -3.572 RESID 371 (K): HA 4.560 4.560 4.418 0.142 RESID 371 (K): C 176.481 176.481 176.197 0.284 RESID 371 (K): CA 55.329 55.329 55.911 -0.583 RESID 371 (K): CB 34.555 34.555 33.243 1.312 RESID 371 (K): H 8.518 8.518 8.070 0.448 RESID 372 (N): N 117.610 117.610 119.954 -2.344 RESID 372 (N): HA 4.514 4.514 4.432 0.082 RESID 372 (N): C 173.445 173.445 173.508 -0.063 RESID 372 (N): CA 53.437 53.437 54.002 -0.565 RESID 372 (N): CB 37.932 37.932 38.303 -0.371 RESID 372 (N): H 8.734 8.734 8.800 -0.066 RESID 373 (Y): N 117.151 117.151 116.821 0.330 RESID 373 (Y): HA 5.395 5.395 5.092 0.303 RESID 373 (Y): C 173.549 173.549 173.816 -0.267 RESID 373 (Y): CA 55.782 55.782 55.731 0.051 RESID 373 (Y): CB 40.411 40.411 40.266 0.145 RESID 373 (Y): H 7.570 7.570 7.604 -0.034 RESID 374 (V): N 120.887 120.887 119.176 1.711 RESID 374 (V): HA 4.298 4.298 4.300 -0.002 RESID 374 (V): C 174.289 174.289 175.308 -1.019 RESID 374 (V): CA 61.714 61.714 61.594 0.120 RESID 374 (V): CB 36.584 36.584 33.407 3.177 RESID 374 (V): H 9.140 9.140 8.729 0.411 RESID 375 (V): N 126.060 126.060 126.023 0.037 RESID 375 (V): HA 5.415 5.415 4.305 1.110 RESID 375 (V): C 175.803 175.803 176.243 -0.440 RESID 375 (V): CA 60.656 60.656 63.034 -2.378 RESID 375 (V): CB 32.736 32.736 31.456 1.280 RESID 375 (V): H 8.600 8.600 8.341 0.259 RESID 376 (Y): N 125.706 125.706 124.742 0.964 RESID 376 (Y): HA 5.422 5.422 5.049 0.373 RESID 376 (Y): C 172.139 172.139 173.593 -1.454 RESID 376 (Y): CA 55.129 55.129 55.756 -0.627 RESID 376 (Y): CB 41.657 41.657 40.693 0.964 RESID 376 (Y): H 9.292 9.292 8.481 0.811 RESID 377 (E): N 122.063 122.063 119.768 2.295 RESID 377 (E): HA 4.714 4.714 3.995 0.719 RESID 377 (E): C 175.011 175.011 175.583 -0.572 RESID 377 (E): CA 55.143 55.143 55.217 -0.074 RESID 377 (E): CB 32.659 32.659 30.641 2.018 RESID 377 (E): H 8.758 8.758 8.399 0.359 RESID 378 (T): N 122.855 122.855 113.201 9.654 RESID 378 (T): HA 4.848 4.848 4.441 0.407 RESID 378 (T): C 173.550 173.550 172.727 0.823 RESID 378 (T): CA 58.732 58.732 61.194 -2.462 RESID 378 (T): CB 70.181 70.181 68.855 1.326 RESID 378 (T): H 9.160 9.160 7.762 1.398 RESID 379 (T): N 116.629 116.629 113.222 3.407 RESID 379 (T): HA 5.145 5.145 4.719 0.426 RESID 379 (T): C 173.973 173.973 173.243 0.730 RESID 379 (T): CA 60.517 60.517 60.268 0.249 RESID 379 (T): CB 71.582 71.582 69.698 1.884 RESID 379 (T): H 8.677 8.677 8.380 0.297 RESID 380 (R): N 124.546 124.546 125.720 -1.174 RESID 380 (R): HA 4.308 4.308 4.704 -0.396 RESID 380 (R): C 176.074 176.074 175.620 0.454 RESID 380 (R): CA 55.510 55.510 55.193 0.317 RESID 380 (R): CB 32.473 32.473 34.099 -1.626 RESID 380 (R): H 9.117 9.117 7.900 1.217 RESID 381 (N): HA 4.306 4.306 4.495 -0.190 RESID 381 (N): C 175.444 175.444 175.119 0.325 RESID 381 (N): CA 54.237 54.237 53.111 1.126 RESID 381 (N): CB 37.213 37.213 37.245 -0.032 RESID 382 (G): N 103.015 103.015 103.923 -0.908 RESID 382 (G): C 173.488 173.488 173.638 -0.150 RESID 382 (G): CA 45.473 45.473 45.704 -0.231 RESID 382 (G): H 8.639 8.639 8.660 -0.021 RESID 383 (Q): N 119.903 119.903 118.319 1.584 RESID 383 (Q): HA 5.000 5.000 4.552 0.448 RESID 383 (Q): C 172.730 172.730 173.515 -0.785 RESID 383 (Q): CA 52.691 52.691 52.875 -0.184 RESID 383 (Q): CB 30.711 30.711 30.858 -0.147 RESID 383 (Q): H 7.697 7.697 7.689 0.008 RESID 384 (P): HA 4.614 4.614 4.381 0.233 RESID 384 (P): C 175.576 175.576 175.393 0.183 RESID 384 (P): CA 64.002 64.002 63.212 0.791 RESID 384 (P): CB 32.545 32.545 31.539 1.006 RESID 385 (W): N 126.621 126.621 126.122 0.499 RESID 385 (W): HA 4.511 4.511 4.879 -0.368 RESID 385 (W): C 172.096 172.096 173.574 -1.478 RESID 385 (W): CA 56.082 56.082 55.591 0.491 RESID 385 (W): CB 34.174 34.174 32.956 1.218 RESID 385 (W): H 8.063 8.063 7.632 0.431 RESID 386 (Y): N 124.129 124.129 125.478 -1.349 RESID 386 (Y): HA 5.218 5.218 4.118 1.100 RESID 386 (Y): C 173.544 173.544 174.013 -0.469 RESID 386 (Y): CA 56.769 56.769 56.973 -0.204 RESID 386 (Y): CB 40.433 40.433 36.919 3.514 RESID 386 (Y): H 7.954 7.954 8.323 -0.369 RESID 387 (V): N 121.167 121.167 121.376 -0.209 RESID 387 (V): HA 3.863 3.863 3.956 -0.093 RESID 387 (V): C 172.675 172.675 174.422 -1.747 RESID 387 (V): CA 61.257 61.257 60.255 1.002 RESID 387 (V): CB 34.133 34.133 34.280 -0.147 RESID 387 (V): H 8.409 8.409 6.888 1.521 RESID 388 (L): N 127.479 127.479 125.714 1.765 RESID 388 (L): HA 5.423 5.423 4.927 0.496 RESID 388 (L): CA 53.496 53.496 53.685 -0.189 RESID 388 (L): CB 44.755 44.755 44.026 0.729 RESID 388 (L): H 8.200 8.200 8.381 -0.181 RESID 389 (V): N 120.778 120.778 116.634 4.144 RESID 389 (V): HA 5.840 5.840 4.649 1.191 RESID 389 (V): C 174.934 174.934 175.037 -0.103 RESID 389 (V): CA 57.827 57.827 60.161 -2.334 RESID 389 (V): CB 33.693 33.693 34.805 -1.112 RESID 389 (V): H 9.314 9.314 8.354 0.960 RESID 390 (S): N 113.588 113.588 120.173 -6.585 RESID 390 (S): HA 4.850 4.850 4.742 0.108 RESID 390 (S): C 174.691 174.691 175.702 -1.011 RESID 390 (S): CA 58.213 58.213 57.388 0.825 RESID 390 (S): CB 66.007 66.007 62.625 3.382 RESID 390 (S): H 8.803 8.803 8.613 0.190 RESID 391 (G): N 115.161 115.161 117.810 -2.649 RESID 391 (G): C 172.208 172.208 172.664 -0.456 RESID 391 (G): CA 44.325 44.325 45.842 -1.516 RESID 391 (G): H 8.436 8.436 8.375 0.061 RESID 392 (V): N 117.033 117.033 119.664 -2.631 RESID 392 (V): HA 4.480 4.480 4.000 0.480 RESID 392 (V): C 174.635 174.635 173.657 0.978 RESID 392 (V): CA 62.203 62.203 61.070 1.133 RESID 392 (V): CB 34.237 34.237 33.714 0.523 RESID 392 (V): H 7.188 7.188 7.548 -0.360 RESID 393 (Y): N 124.867 124.867 122.035 2.832 RESID 393 (Y): HA 4.801 4.801 4.834 -0.033 RESID 393 (Y): C 175.550 175.550 175.909 -0.359 RESID 393 (Y): CA 56.285 56.285 56.876 -0.591 RESID 393 (Y): CB 42.543 42.543 40.588 1.955 RESID 393 (Y): H 9.517 9.517 8.096 1.421 RESID 394 (A): N 124.217 124.217 126.683 -2.466 RESID 394 (A): HA 2.771 2.771 3.881 -1.110 RESID 394 (A): C 175.911 175.911 177.236 -1.325 RESID 394 (A): CA 53.257 53.257 54.379 -1.121 RESID 394 (A): CB 19.021 19.021 19.178 -0.157 RESID 394 (A): H 8.984 8.984 8.831 0.153 RESID 395 (S): N 106.325 106.325 110.992 -4.667 RESID 395 (S): HA 4.769 4.769 4.835 -0.066 RESID 395 (S): C 173.686 173.686 174.582 -0.896 RESID 395 (S): CA 56.031 56.031 56.602 -0.572 RESID 395 (S): CB 66.773 66.773 65.487 1.286 RESID 395 (S): H 7.251 7.251 7.841 -0.590 RESID 396 (K): N 123.531 123.531 118.904 4.627 RESID 396 (K): HA 2.894 2.894 4.002 -1.108 RESID 396 (K): C 178.040 178.040 177.914 0.126 RESID 396 (K): CA 59.543 59.543 57.709 1.834 RESID 396 (K): CB 31.636 31.636 30.933 0.703 RESID 396 (K): H 8.742 8.742 7.999 0.743 RESID 397 (E): N 118.740 118.740 122.046 -3.306 RESID 397 (E): HA 3.814 3.814 3.931 -0.117 RESID 397 (E): C 179.136 179.136 178.334 0.802 RESID 397 (E): CA 60.077 60.077 59.342 0.735 RESID 397 (E): CB 28.748 28.748 29.293 -0.545 RESID 397 (E): H 8.529 8.529 7.691 0.838 RESID 398 (E): N 119.987 119.987 119.276 0.711 RESID 398 (E): HA 3.835 3.835 4.015 -0.180 RESID 398 (E): C 178.564 178.564 178.246 0.318 RESID 398 (E): CA 59.362 59.362 58.800 0.562 RESID 398 (E): CB 30.431 30.431 28.616 1.815 RESID 398 (E): H 7.804 7.804 8.572 -0.768 RESID 399 (A): N 122.630 122.630 123.229 -0.599 RESID 399 (A): HA 2.588 2.588 3.212 -0.624 RESID 399 (A): C 177.764 177.764 178.814 -1.050 RESID 399 (A): CA 54.361 54.361 55.214 -0.853 RESID 399 (A): CB 17.665 17.665 18.235 -0.570 RESID 399 (A): H 7.294 7.294 7.501 -0.207 RESID 400 (K): N 115.403 115.403 116.624 -1.221 RESID 400 (K): HA 3.770 3.770 3.898 -0.128 RESID 400 (K): C 180.700 180.700 178.469 2.231 RESID 400 (K): CA 59.542 59.542 58.825 0.717 RESID 400 (K): CB 31.833 31.833 31.861 -0.028 RESID 400 (K): H 8.001 8.001 7.430 0.571 RESID 401 (K): N 119.756 119.756 120.040 -0.284 RESID 401 (K): HA 3.969 3.969 4.036 -0.067 RESID 401 (K): C 178.347 178.347 178.422 -0.075 RESID 401 (K): CA 58.976 58.976 58.743 0.233 RESID 401 (K): CB 32.298 32.298 32.396 -0.098 RESID 401 (K): H 7.788 7.788 7.179 0.609 RESID 402 (A): N 120.725 120.725 120.774 -0.049 RESID 402 (A): HA 4.143 4.143 4.077 0.066 RESID 402 (A): C 180.118 180.118 179.224 0.894 RESID 402 (A): CA 53.772 53.772 54.733 -0.961 RESID 402 (A): CB 18.469 18.469 17.945 0.524 RESID 402 (A): H 7.334 7.334 7.890 -0.556 RESID 403 (V): N 120.431 120.431 118.394 2.037 RESID 403 (V): HA 3.362 3.362 3.605 -0.243 RESID 403 (V): C 177.205 177.205 177.641 -0.436 RESID 403 (V): CA 66.728 66.728 65.799 0.929 RESID 403 (V): CB 31.733 31.733 31.496 0.237 RESID 403 (V): H 7.480 7.480 7.369 0.111 RESID 404 (S): N 110.126 110.126 112.785 -2.659 RESID 404 (S): HA 4.143 4.143 4.153 -0.010 RESID 404 (S): C 174.813 174.813 175.727 -0.914 RESID 404 (S): CA 60.751 60.751 61.171 -0.420 RESID 404 (S): CB 63.287 63.287 62.995 0.292 RESID 404 (S): H 7.326 7.326 8.051 -0.725 RESID 405 (T): N 110.438 110.438 113.344 -2.906 RESID 405 (T): HA 4.461 4.461 4.095 0.366 RESID 405 (T): C 175.081 175.081 175.593 -0.512 RESID 405 (T): CA 61.761 61.761 64.193 -2.432 RESID 405 (T): CB 69.795 69.795 69.047 0.748 RESID 405 (T): H 7.634 7.634 7.313 0.321 RESID 406 (L): N 123.244 123.244 123.739 -0.495 RESID 406 (L): HA 4.640 4.640 4.291 0.349 RESID 406 (L): C 174.599 174.599 175.868 -1.269 RESID 406 (L): CA 53.295 53.295 54.271 -0.976 RESID 406 (L): CB 40.709 40.709 41.167 -0.458 RESID 406 (L): H 7.478 7.478 7.703 -0.225 RESID 407 (P): HA 4.493 4.493 4.515 -0.022 RESID 407 (P): C 177.743 177.743 177.249 0.494 RESID 407 (P): CA 63.144 63.144 62.290 0.854 RESID 407 (P): CB 32.921 32.921 32.471 0.450 RESID 408 (A): N 128.809 128.809 122.015 6.794 RESID 408 (A): HA 3.946 3.946 4.059 -0.113 RESID 408 (A): C 180.517 180.517 179.353 1.164 RESID 408 (A): CA 56.505 56.505 55.471 1.034 RESID 408 (A): CB 18.345 18.345 18.103 0.242 RESID 408 (A): H 9.168 9.168 8.564 0.604 RESID 409 (D): N 116.520 116.520 119.125 -2.605 RESID 409 (D): HA 4.462 4.462 4.410 0.052 RESID 409 (D): C 178.081 178.081 178.389 -0.308 RESID 409 (D): CA 56.935 56.935 57.157 -0.222 RESID 409 (D): CB 40.359 40.359 40.177 0.182 RESID 409 (D): H 9.359 9.359 8.864 0.495 RESID 410 (V): N 117.452 117.452 119.048 -1.596 RESID 410 (V): HA 4.089 4.089 4.062 0.027 RESID 410 (V): C 178.675 178.675 178.606 0.069 RESID 410 (V): CA 64.875 64.875 65.102 -0.227 RESID 410 (V): CB 31.285 31.285 32.297 -1.012 RESID 410 (V): H 7.355 7.355 7.773 -0.418 RESID 411 (Q): N 119.387 119.387 120.227 -0.840 RESID 411 (Q): HA 3.644 3.644 3.968 -0.324 RESID 411 (Q): C 179.168 179.168 178.549 0.619 RESID 411 (Q): CA 60.712 60.712 58.978 1.734 RESID 411 (Q): CB 28.510 28.510 28.610 -0.100 RESID 411 (Q): H 8.271 8.271 8.261 0.010 RESID 412 (A): N 118.634 118.634 123.453 -4.819 RESID 412 (A): HA 4.265 4.265 4.131 0.134 RESID 412 (A): C 177.949 177.949 178.755 -0.806 RESID 412 (A): CA 53.941 53.941 54.815 -0.874 RESID 412 (A): CB 18.327 18.327 18.397 -0.070 RESID 412 (A): H 7.794 7.794 8.717 -0.923 RESID 413 (K): N 115.842 115.842 115.630 0.212 RESID 413 (K): HA 4.332 4.332 4.216 0.116 RESID 413 (K): C 175.829 175.829 176.156 -0.327 RESID 413 (K): CA 55.370 55.370 55.157 0.213 RESID 413 (K): CB 31.484 31.484 31.576 -0.093 RESID 413 (K): H 7.398 7.398 7.581 -0.183 RESID 414 (N): N 113.776 113.776 116.805 -3.029 RESID 414 (N): HA 4.536 4.536 4.538 -0.002 RESID 414 (N): C 171.075 171.075 172.801 -1.726 RESID 414 (N): CA 54.063 54.063 53.361 0.702 RESID 414 (N): CB 37.081 37.081 37.251 -0.170 RESID 414 (N): H 8.178 8.178 8.144 0.034 RESID 415 (P): HA 5.002 5.002 4.591 0.411 RESID 415 (P): C 175.682 175.682 176.520 -0.838 RESID 415 (P): CA 63.490 63.490 63.479 0.011 RESID 415 (P): CB 33.585 33.585 31.439 2.146 RESID 416 (W): N 117.925 117.925 124.664 -6.739 RESID 416 (W): HA 5.017 5.017 4.726 0.291 RESID 416 (W): C 173.607 173.607 175.089 -1.482 RESID 416 (W): CA 53.995 53.995 53.957 0.038 RESID 416 (W): CB 31.507 31.507 29.396 2.111 RESID 416 (W): H 7.921 7.921 8.114 -0.193 RESID 417 (A): N 123.924 123.924 126.641 -2.717 RESID 417 (A): HA 4.755 4.755 4.223 0.532 RESID 417 (A): C 174.171 174.171 176.174 -2.003 RESID 417 (A): CA 51.637 51.637 51.822 -0.185 RESID 417 (A): CB 19.468 19.468 18.372 1.095 RESID 417 (A): H 8.878 8.878 8.311 0.567 RESID 418 (K): N 129.441 129.441 126.907 2.534 RESID 418 (K): HA 5.021 5.021 4.020 1.001 RESID 418 (K): C 173.451 173.451 173.836 -0.385 RESID 418 (K): CA 52.564 52.564 52.386 0.178 RESID 418 (K): CB 36.983 36.983 32.651 4.332 RESID 418 (K): H 9.235 9.235 7.638 1.597 RESID 419 (P): HA 3.764 3.764 4.058 -0.294 RESID 419 (P): C 178.893 178.893 177.771 1.122 RESID 419 (P): CA 62.895 62.895 62.819 0.076 RESID 419 (P): CB 32.720 32.720 32.292 0.428 RESID 420 (L): N 126.746 126.746 121.256 5.490 RESID 420 (L): HA 3.803 3.803 4.087 -0.284 RESID 420 (L): C 179.040 179.040 178.505 0.535 RESID 420 (L): CA 57.368 57.368 55.813 1.555 RESID 420 (L): CB 39.941 39.941 40.954 -1.013 RESID 420 (L): H 9.179 9.179 8.140 1.039 RESID 421 (R): N 118.262 118.262 118.296 -0.034 RESID 421 (R): HA 4.059 4.059 3.808 0.251 RESID 421 (R): C 178.140 178.140 177.229 0.911 RESID 421 (R): CA 59.093 59.093 58.891 0.202 RESID 421 (R): CB 29.956 29.956 29.762 0.195 RESID 421 (R): H 8.014 8.014 8.396 -0.382 RESID 422 (Q): N 116.539 116.539 114.976 1.563 RESID 422 (Q): HA 4.210 4.210 4.355 -0.145 RESID 422 (Q): C 177.594 177.594 178.119 -0.525 RESID 422 (Q): CA 57.733 57.733 57.474 0.259 RESID 422 (Q): CB 29.178 29.178 29.454 -0.276 RESID 422 (Q): H 7.258 7.258 7.480 -0.222 RESID 423 (V): N 119.665 119.665 120.893 -1.228 RESID 423 (V): HA 3.548 3.548 3.694 -0.146 RESID 423 (V): C 177.040 177.040 178.565 -1.525 RESID 423 (V): CA 65.447 65.447 65.883 -0.436 RESID 423 (V): CB 32.553 32.553 31.099 1.454 RESID 423 (V): H 7.090 7.090 8.382 -1.292 RESID 424 (Q): N 115.032 115.032 117.769 -2.737 RESID 424 (Q): HA 3.565 3.565 3.971 -0.406 RESID 424 (Q): C 177.994 177.994 177.036 0.958 RESID 424 (Q): CA 58.883 58.883 57.923 0.960 RESID 424 (Q): CB 27.060 27.060 28.008 -0.948 RESID 424 (Q): H 8.553 8.553 8.013 0.540 RESID 425 (A): N 120.742 120.742 122.398 -1.656 RESID 425 (A): HA 4.158 4.158 4.008 0.150 RESID 425 (A): C 178.545 178.545 179.025 -0.480 RESID 425 (A): CA 54.275 54.275 54.844 -0.569 RESID 425 (A): CB 18.322 18.322 18.760 -0.438 RESID 425 (A): H 7.366 7.366 8.220 -0.854 RESID 426 (D): N 117.066 117.066 119.545 -2.479 RESID 426 (D): HA 4.708 4.708 4.453 0.255 RESID 426 (D): C 176.876 176.876 178.630 -1.754 RESID 426 (D): CA 55.223 55.223 56.444 -1.221 RESID 426 (D): CB 42.500 42.500 40.776 1.724 RESID 426 (D): H 7.628 7.628 7.811 -0.183 RESID 427 (L): N 119.853 119.853 119.518 0.335 RESID 427 (L): HA 4.299 4.299 4.293 0.006 RESID 427 (L): C 176.118 176.118 175.686 0.432 RESID 427 (L): CA 54.986 54.986 54.553 0.433 RESID 427 (L): CB 42.078 42.078 39.739 2.340 RESID 427 (L): H 7.242 7.242 7.644 -0.402 N HA C CA CB H RESID 325 (G): -0.934 ----- 0.431 0.238 ----- 0.262 RESID 326 (S): -0.100 0.074 -0.771 -0.912 0.528 0.402 RESID 332 (H): ----- 0.004 -0.976 -0.606 -0.555 ----- RESID 333 (G): -0.666 ----- -0.706 -0.898 ----- 0.087 RESID 334 (S): -0.754 -0.136 1.237 0.709 -1.394 -0.311 RESID 335 (N): 2.042 -0.120 1.919 0.323 -1.159 0.086 RESID 336 (N): 1.080 0.021 2.208 0.265 -1.031 -0.196 RESID 337 (N): 0.585 -0.027 1.048 0.149 0.647 -0.109 RESID 338 (G): 1.785 ----- -0.067 0.641 ----- -0.250 RESID 339 (S): 1.553 -0.003 0.143 -0.890 -0.413 -0.341 RESID 340 (L): 5.131 -0.486 0.155 0.735 0.377 -0.053 RESID 341 (K): -3.145 -0.340 -1.072 1.363 0.759 -0.136 RESID 342 (S): -4.569 0.154 -1.050 -2.085 0.878 -0.112 RESID 343 (A): 1.097 -0.082 -1.070 1.012 -0.771 -0.581 RESID 344 (P): ----- -0.061 1.586 0.262 0.986 ----- RESID 345 (S): -1.306 -0.315 -1.278 0.975 0.164 0.510 RESID 346 (S): -4.311 0.159 0.903 -1.784 0.775 -0.435 RESID 347 (H): 2.699 0.014 -1.364 0.655 1.390 0.479 RESID 348 (Y): -5.459 0.259 -1.283 -0.023 2.628 1.379 RESID 349 (T): 1.321 0.346 -0.324 -2.844 1.066 0.750 RESID 350 (L): -5.240 0.284 -0.289 -2.328 2.342 -0.426 RESID 351 (Q): 6.332 -0.168 -0.884 1.169 -4.440 0.779 RESID 352 (L): -1.194 -0.061 0.863 -1.139 0.247 0.462 RESID 353 (S): -1.417 0.017 -0.567 -0.558 0.219 -0.623 RESID 354 (S): -1.146 0.533 0.546 -0.290 -0.142 0.061 RESID 355 (S): 1.079 0.012 -0.307 -0.550 0.279 2.346 RESID 356 (S): 1.392 -0.728 0.557 1.420 0.988 -0.262 RESID 357 (N): 3.701 -0.011 -1.335 -0.392 1.491 0.659 RESID 358 (Y): 3.119 -0.846 0.200 0.150 -0.684 -0.729 RESID 359 (D): -0.136 -0.203 1.694 -0.871 0.015 -0.889 RESID 360 (N): 1.516 -0.169 0.079 -0.356 -0.356 -0.056 RESID 361 (L): -0.183 -0.071 0.071 -0.356 1.186 -0.672 RESID 362 (N): -0.520 0.001 -0.423 0.557 1.373 -0.244 RESID 363 (G): -2.620 ----- 0.699 0.008 ----- 0.503 RESID 364 (W): 0.435 0.113 -1.355 0.394 -1.296 -0.190 RESID 365 (A): -0.299 -0.404 -0.647 0.328 -0.791 -0.391 RESID 366 (K): -1.408 0.029 2.353 0.404 -0.056 0.066 RESID 367 (K): 3.460 -0.156 0.122 0.285 -0.735 0.273 RESID 368 (E): 0.496 -0.191 -1.748 -1.664 -2.059 -0.305 RESID 369 (N): -0.837 0.045 0.166 -0.065 1.087 -0.018 RESID 370 (L): -3.433 0.250 0.587 -0.377 0.771 -0.015 RESID 371 (K): -3.572 0.142 0.284 -0.583 1.312 0.448 RESID 372 (N): -2.344 0.082 -0.063 -0.565 -0.371 -0.066 RESID 373 (Y): 0.330 0.303 -0.267 0.051 0.145 -0.034 RESID 374 (V): 1.711 -0.002 -1.019 0.120 3.177 0.411 RESID 375 (V): 0.037 1.110 -0.440 -2.378 1.280 0.259 RESID 376 (Y): 0.964 0.373 -1.454 -0.627 0.964 0.811 RESID 377 (E): 2.295 0.719 -0.572 -0.074 2.018 0.359 RESID 378 (T): 9.654 0.407 0.823 -2.462 1.326 1.398 RESID 379 (T): 3.407 0.426 0.730 0.249 1.884 0.297 RESID 380 (R): -1.174 -0.396 0.454 0.317 -1.626 1.217 RESID 381 (N): ----- -0.190 0.325 1.126 -0.032 ----- RESID 382 (G): -0.908 ----- -0.150 -0.231 ----- -0.021 RESID 383 (Q): 1.584 0.448 -0.785 -0.184 -0.147 0.008 RESID 384 (P): ----- 0.233 0.183 0.791 1.006 ----- RESID 385 (W): 0.499 -0.368 -1.478 0.491 1.218 0.431 RESID 386 (Y): -1.349 1.100 -0.469 -0.204 3.514 -0.369 RESID 387 (V): -0.209 -0.093 -1.747 1.002 -0.147 1.521 RESID 388 (L): 1.765 0.496 ----- -0.189 0.729 -0.181 RESID 389 (V): 4.144 1.191 -0.103 -2.334 -1.112 0.960 RESID 390 (S): -6.585 0.108 -1.011 0.825 3.382 0.190 RESID 391 (G): -2.649 ----- -0.456 -1.516 ----- 0.061 RESID 392 (V): -2.631 0.480 0.978 1.133 0.523 -0.360 RESID 393 (Y): 2.832 -0.033 -0.359 -0.591 1.955 1.421 RESID 394 (A): -2.466 -1.110 -1.325 -1.121 -0.157 0.153 RESID 395 (S): -4.667 -0.066 -0.896 -0.572 1.286 -0.590 RESID 396 (K): 4.627 -1.108 0.126 1.834 0.703 0.743 RESID 397 (E): -3.306 -0.117 0.802 0.735 -0.545 0.838 RESID 398 (E): 0.711 -0.180 0.318 0.562 1.815 -0.768 RESID 399 (A): -0.599 -0.624 -1.050 -0.853 -0.570 -0.207 RESID 400 (K): -1.221 -0.128 2.231 0.717 -0.028 0.571 RESID 401 (K): -0.284 -0.067 -0.075 0.233 -0.098 0.609 RESID 402 (A): -0.049 0.066 0.894 -0.961 0.524 -0.556 RESID 403 (V): 2.037 -0.243 -0.436 0.929 0.237 0.111 RESID 404 (S): -2.659 -0.010 -0.914 -0.420 0.292 -0.725 RESID 405 (T): -2.906 0.366 -0.512 -2.432 0.748 0.321 RESID 406 (L): -0.495 0.349 -1.269 -0.976 -0.458 -0.225 RESID 407 (P): ----- -0.022 0.494 0.854 0.450 ----- RESID 408 (A): 6.794 -0.113 1.164 1.034 0.242 0.604 RESID 409 (D): -2.605 0.052 -0.308 -0.222 0.182 0.495 RESID 410 (V): -1.596 0.027 0.069 -0.227 -1.012 -0.418 RESID 411 (Q): -0.840 -0.324 0.619 1.734 -0.100 0.010 RESID 412 (A): -4.819 0.134 -0.806 -0.874 -0.070 -0.923 RESID 413 (K): 0.212 0.116 -0.327 0.213 -0.093 -0.183 RESID 414 (N): -3.029 -0.002 -1.726 0.702 -0.170 0.034 RESID 415 (P): ----- 0.411 -0.838 0.011 2.146 ----- RESID 416 (W): -6.739 0.291 -1.482 0.038 2.111 -0.193 RESID 417 (A): -2.717 0.532 -2.003 -0.185 1.095 0.567 RESID 418 (K): 2.534 1.001 -0.385 0.178 4.332 1.597 RESID 419 (P): ----- -0.294 1.122 0.076 0.428 ----- RESID 420 (L): 5.490 -0.284 0.535 1.555 -1.013 1.039 RESID 421 (R): -0.034 0.251 0.911 0.202 0.195 -0.382 RESID 422 (Q): 1.563 -0.145 -0.525 0.259 -0.276 -0.222 RESID 423 (V): -1.228 -0.146 -1.525 -0.436 1.454 -1.292 RESID 424 (Q): -2.737 -0.406 0.958 0.960 -0.948 0.540 RESID 425 (A): -1.656 0.150 -0.480 -0.569 -0.438 -0.854 RESID 426 (D): -2.479 0.255 -1.754 -1.221 1.724 -0.183 RESID 427 (L): 0.335 0.006 0.432 0.433 2.340 -0.402 DATA CS_STAT_INFO N RMS: 2.908 ppm Count: 92 Average Difference: 0.222 +/- 2.916 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 105 Average Difference: -0.064 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 98 Average Difference: 0.134 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 99 Average Difference: 0.106 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 1.353 ppm Count: 93 Average Difference: -0.452 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 92 Average Difference: -0.114 +/- 0.629 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 122.983 -1.100 RESID 324 (R): HA 4.344 4.344 4.394 -0.050 RESID 324 (R): C 176.887 176.887 176.982 -0.095 RESID 324 (R): CA 56.505 56.505 56.542 -0.037 RESID 324 (R): CB 30.734 30.734 30.362 0.372 RESID 324 (R): H 8.373 8.373 8.354 0.019 RESID 325 (G): N 111.231 111.231 108.119 3.112 RESID 325 (G): C 174.037 174.037 174.861 -0.824 RESID 325 (G): CA 45.228 45.228 45.301 -0.073 RESID 325 (G): H 8.683 8.683 8.392 0.291 RESID 326 (S): N 115.541 115.541 116.080 -0.539 RESID 326 (S): HA 4.377 4.377 4.347 0.030 RESID 326 (S): C 174.454 174.454 173.697 0.757 RESID 326 (S): CA 58.315 58.315 58.587 -0.272 RESID 326 (S): CB 63.902 63.902 61.961 1.941 RESID 326 (S): H 8.237 8.237 8.281 -0.044 RESID 332 (H): HA 4.580 4.580 4.501 0.079 RESID 332 (H): C 175.292 175.292 173.855 1.437 RESID 332 (H): CA 55.946 55.946 54.498 1.448 RESID 332 (H): CB 30.123 30.123 30.107 0.016 RESID 333 (G): N 110.527 110.527 109.301 1.226 RESID 333 (G): C 174.126 174.126 174.526 -0.400 RESID 333 (G): CA 45.327 45.327 44.691 0.636 RESID 333 (G): H 8.540 8.540 7.921 0.619 RESID 334 (S): N 115.752 115.752 115.007 0.745 RESID 334 (S): HA 4.436 4.436 4.348 0.088 RESID 334 (S): C 174.538 174.538 174.537 0.001 RESID 334 (S): CA 58.486 58.486 58.041 0.445 RESID 334 (S): CB 63.927 63.927 64.343 -0.416 RESID 334 (S): H 8.356 8.356 8.014 0.342 RESID 335 (N): N 120.410 120.410 119.297 1.113 RESID 335 (N): HA 4.729 4.729 4.630 0.099 RESID 335 (N): C 175.116 175.116 174.812 0.304 RESID 335 (N): CA 53.386 53.386 53.675 -0.289 RESID 335 (N): CB 38.668 38.668 38.671 -0.003 RESID 335 (N): H 8.575 8.575 8.507 0.068 RESID 336 (N): N 119.094 119.094 121.173 -2.079 RESID 336 (N): HA 4.729 4.729 4.906 -0.177 RESID 336 (N): C 175.395 175.395 174.384 1.011 RESID 336 (N): CA 53.385 53.385 53.168 0.217 RESID 336 (N): CB 38.669 38.669 39.367 -0.698 RESID 336 (N): H 8.447 8.447 8.691 -0.244 RESID 337 (N): N 118.915 118.915 116.449 2.466 RESID 337 (N): HA 4.534 4.534 4.749 -0.215 RESID 337 (N): C 176.390 176.390 173.916 2.474 RESID 337 (N): CA 53.991 53.991 52.824 1.167 RESID 337 (N): CB 38.621 38.621 39.817 -1.196 RESID 337 (N): H 8.446 8.446 8.402 0.044 RESID 338 (G): N 108.851 108.851 106.678 2.173 RESID 338 (G): C 175.459 175.459 175.248 0.211 RESID 338 (G): CA 46.752 46.752 46.063 0.689 RESID 338 (G): H 8.454 8.454 8.455 -0.001 RESID 339 (S): N 116.218 116.218 117.259 -1.041 RESID 339 (S): HA 4.229 4.229 4.354 -0.125 RESID 339 (S): C 175.869 175.869 176.017 -0.148 RESID 339 (S): CA 59.759 59.759 59.803 -0.044 RESID 339 (S): CB 62.973 62.973 63.171 -0.198 RESID 339 (S): H 8.170 8.170 8.082 0.088 RESID 340 (L): N 121.515 121.515 122.861 -1.346 RESID 340 (L): HA 4.002 4.002 4.234 -0.232 RESID 340 (L): C 178.399 178.399 177.643 0.756 RESID 340 (L): CA 57.151 57.151 55.509 1.642 RESID 340 (L): CB 42.076 42.076 41.037 1.039 RESID 340 (L): H 7.790 7.790 7.915 -0.125 RESID 341 (K): N 117.145 117.145 118.852 -1.707 RESID 341 (K): HA 3.808 3.808 4.048 -0.240 RESID 341 (K): C 176.960 176.960 177.111 -0.151 RESID 341 (K): CA 59.192 59.192 58.688 0.504 RESID 341 (K): CB 32.793 32.793 31.778 1.015 RESID 341 (K): H 7.893 7.893 7.498 0.395 RESID 342 (S): N 110.377 110.377 113.777 -3.400 RESID 342 (S): HA 4.369 4.369 4.326 0.043 RESID 342 (S): C 173.735 173.735 174.506 -0.771 RESID 342 (S): CA 58.141 58.141 59.400 -1.259 RESID 342 (S): CB 63.900 63.900 62.781 1.119 RESID 342 (S): H 7.546 7.546 7.531 0.015 RESID 343 (A): N 125.662 125.662 125.053 0.609 RESID 343 (A): HA 4.362 4.362 4.559 -0.197 RESID 343 (A): C 174.051 174.051 175.293 -1.242 RESID 343 (A): CA 50.572 50.572 49.541 1.031 RESID 343 (A): CB 18.134 18.134 18.914 -0.780 RESID 343 (A): H 6.852 6.852 7.403 -0.551 RESID 344 (P): HA 4.238 4.238 4.360 -0.122 RESID 344 (P): C 178.184 178.184 176.237 1.947 RESID 344 (P): CA 63.082 63.082 62.731 0.351 RESID 344 (P): CB 31.604 31.604 30.660 0.944 RESID 345 (S): N 118.662 118.662 118.987 -0.325 RESID 345 (S): HA 3.825 3.825 4.198 -0.373 RESID 345 (S): C 174.231 174.231 175.569 -1.338 RESID 345 (S): CA 60.892 60.892 57.318 3.574 RESID 345 (S): CB 63.223 63.223 63.051 0.172 RESID 345 (S): H 8.566 8.566 8.244 0.322 RESID 346 (S): N 111.938 111.938 115.603 -3.665 RESID 346 (S): HA 4.383 4.383 4.255 0.128 RESID 346 (S): C 175.152 175.152 175.293 -0.141 RESID 346 (S): CA 58.247 58.247 60.275 -2.028 RESID 346 (S): CB 63.958 63.958 63.221 0.737 RESID 346 (S): H 7.675 7.675 7.778 -0.103 RESID 347 (H): N 122.882 122.882 120.051 2.831 RESID 347 (H): HA 4.850 4.850 4.568 0.282 RESID 347 (H): C 173.574 173.574 174.794 -1.220 RESID 347 (H): CA 56.075 56.075 56.501 -0.426 RESID 347 (H): CB 31.848 31.848 30.129 1.719 RESID 347 (H): H 7.628 7.628 7.484 0.144 RESID 348 (Y): N 117.921 117.921 120.726 -2.805 RESID 348 (Y): HA 4.989 4.989 4.652 0.337 RESID 348 (Y): C 174.086 174.086 175.126 -1.040 RESID 348 (Y): CA 58.187 58.187 58.261 -0.074 RESID 348 (Y): CB 43.834 43.834 42.386 1.448 RESID 348 (Y): H 9.606 9.606 8.527 1.079 RESID 349 (T): N 115.914 115.914 114.213 1.701 RESID 349 (T): HA 5.027 5.027 4.762 0.265 RESID 349 (T): C 172.904 172.904 173.275 -0.371 RESID 349 (T): CA 58.835 58.835 61.745 -2.910 RESID 349 (T): CB 70.587 70.587 69.529 1.058 RESID 349 (T): H 8.974 8.974 8.454 0.520 RESID 350 (L): N 123.392 123.392 127.136 -3.744 RESID 350 (L): HA 4.989 4.989 4.275 0.714 RESID 350 (L): C 176.111 176.111 176.601 -0.490 RESID 350 (L): CA 53.098 53.098 55.399 -2.301 RESID 350 (L): CB 44.870 44.870 42.466 2.404 RESID 350 (L): H 8.249 8.249 8.676 -0.427 RESID 351 (Q): N 122.797 122.797 116.711 6.086 RESID 351 (Q): HA 4.553 4.553 4.577 -0.024 RESID 351 (Q): C 175.435 175.435 176.144 -0.709 RESID 351 (Q): CA 55.943 55.943 54.750 1.193 RESID 351 (Q): CB 27.231 27.231 31.259 -4.028 RESID 351 (Q): H 8.915 8.915 7.964 0.951 RESID 352 (L): N 125.239 125.239 125.961 -0.722 RESID 352 (L): HA 4.367 4.367 4.388 -0.021 RESID 352 (L): C 177.250 177.250 176.368 0.882 RESID 352 (L): CA 56.101 56.101 57.097 -0.996 RESID 352 (L): CB 43.100 43.100 42.873 0.227 RESID 352 (L): H 8.920 8.920 8.429 0.491 RESID 353 (S): N 106.816 106.816 108.672 -1.856 RESID 353 (S): HA 4.493 4.493 4.581 -0.088 RESID 353 (S): C 171.831 171.831 172.378 -0.547 RESID 353 (S): CA 57.160 57.160 57.714 -0.554 RESID 353 (S): CB 64.360 64.360 64.521 -0.161 RESID 353 (S): H 7.548 7.548 7.923 -0.375 RESID 354 (S): N 113.518 113.518 114.563 -1.045 RESID 354 (S): HA 5.026 5.026 4.152 0.874 RESID 354 (S): C 172.512 172.512 172.257 0.255 RESID 354 (S): CA 57.285 57.285 57.071 0.214 RESID 354 (S): CB 65.347 65.347 63.640 1.707 RESID 354 (S): H 8.127 8.127 8.149 -0.022 RESID 355 (S): N 114.624 114.624 115.271 -0.647 RESID 355 (S): HA 4.106 4.106 4.296 -0.190 RESID 355 (S): C 171.639 171.639 171.947 -0.308 RESID 355 (S): CA 57.276 57.276 57.841 -0.565 RESID 355 (S): CB 64.539 64.539 64.343 0.196 RESID 355 (S): H 8.616 8.616 6.426 2.190 RESID 356 (S): N 116.467 116.467 115.301 1.166 RESID 356 (S): HA 4.241 4.241 5.002 -0.761 RESID 356 (S): C 173.820 173.820 172.955 0.865 RESID 356 (S): CA 59.074 59.074 58.177 0.897 RESID 356 (S): CB 63.741 63.741 64.000 -0.259 RESID 356 (S): H 8.132 8.132 8.405 -0.273 RESID 357 (N): N 122.206 122.206 118.927 3.279 RESID 357 (N): HA 4.921 4.921 5.109 -0.188 RESID 357 (N): C 172.965 172.965 174.228 -1.263 RESID 357 (N): CA 52.447 52.447 53.431 -0.984 RESID 357 (N): CB 40.925 40.925 40.899 0.026 RESID 357 (N): H 8.511 8.511 8.110 0.401 RESID 358 (Y): N 127.519 127.519 125.065 2.454 RESID 358 (Y): HA 2.972 2.972 3.896 -0.924 RESID 358 (Y): C 176.522 176.522 176.416 0.106 RESID 358 (Y): CA 61.969 61.969 62.206 -0.237 RESID 358 (Y): CB 37.711 37.711 38.726 -1.015 RESID 358 (Y): H 8.002 8.002 8.941 -0.939 RESID 359 (D): N 118.658 118.658 118.594 0.064 RESID 359 (D): HA 4.144 4.144 4.351 -0.207 RESID 359 (D): C 179.804 179.804 178.773 1.031 RESID 359 (D): CA 57.503 57.503 58.286 -0.783 RESID 359 (D): CB 40.178 40.178 39.933 0.245 RESID 359 (D): H 8.033 8.033 8.885 -0.852 RESID 360 (N): N 119.802 119.802 117.427 2.375 RESID 360 (N): HA 4.303 4.303 4.558 -0.255 RESID 360 (N): C 177.720 177.720 177.582 0.138 RESID 360 (N): CA 55.450 55.450 55.550 -0.100 RESID 360 (N): CB 37.763 37.763 38.375 -0.612 RESID 360 (N): H 8.380 8.380 8.266 0.114 RESID 361 (L): N 121.625 121.625 121.256 0.369 RESID 361 (L): HA 4.097 4.097 4.181 -0.084 RESID 361 (L): C 177.738 177.738 178.038 -0.300 RESID 361 (L): CA 57.565 57.565 58.103 -0.538 RESID 361 (L): CB 42.728 42.728 41.845 0.883 RESID 361 (L): H 7.243 7.243 7.852 -0.609 RESID 362 (N): N 116.601 116.601 116.880 -0.279 RESID 362 (N): HA 4.145 4.145 4.156 -0.011 RESID 362 (N): C 177.253 177.253 177.958 -0.705 RESID 362 (N): CA 56.527 56.527 56.902 -0.375 RESID 362 (N): CB 39.326 39.326 37.542 1.784 RESID 362 (N): H 8.284 8.284 8.572 -0.288 RESID 363 (G): N 104.958 104.958 108.062 -3.104 RESID 363 (G): C 176.323 176.323 175.683 0.640 RESID 363 (G): CA 46.839 46.839 46.777 0.062 RESID 363 (G): H 8.334 8.334 7.631 0.703 RESID 364 (W): N 125.066 125.066 124.384 0.682 RESID 364 (W): HA 4.226 4.226 4.254 -0.028 RESID 364 (W): C 176.509 176.509 177.638 -1.129 RESID 364 (W): CA 61.489 61.489 61.074 0.415 RESID 364 (W): CB 27.876 27.876 29.308 -1.433 RESID 364 (W): H 7.833 7.833 7.919 -0.086 RESID 365 (A): N 120.030 120.030 120.848 -0.818 RESID 365 (A): HA 2.994 2.994 3.435 -0.441 RESID 365 (A): C 179.186 179.186 179.541 -0.355 RESID 365 (A): CA 55.001 55.001 55.373 -0.372 RESID 365 (A): CB 17.088 17.088 18.165 -1.077 RESID 365 (A): H 7.701 7.701 8.371 -0.670 RESID 366 (K): N 115.064 115.064 115.770 -0.706 RESID 366 (K): HA 4.033 4.033 3.991 0.042 RESID 366 (K): C 180.830 180.830 178.884 1.946 RESID 366 (K): CA 58.991 58.991 58.489 0.502 RESID 366 (K): CB 32.350 32.350 32.364 -0.014 RESID 366 (K): H 7.562 7.562 7.832 -0.270 RESID 367 (K): N 123.180 123.180 121.045 2.135 RESID 367 (K): HA 3.907 3.907 3.984 -0.077 RESID 367 (K): C 178.319 178.319 178.508 -0.189 RESID 367 (K): CA 59.044 59.044 58.889 0.154 RESID 367 (K): CB 32.066 32.066 32.334 -0.268 RESID 367 (K): H 8.067 8.067 7.828 0.239 RESID 368 (E): N 114.882 114.882 115.357 -0.475 RESID 368 (E): HA 3.917 3.917 4.067 -0.150 RESID 368 (E): C 174.639 174.639 175.756 -1.117 RESID 368 (E): CA 55.016 55.016 56.707 -1.691 RESID 368 (E): CB 27.677 27.677 29.083 -1.406 RESID 368 (E): H 7.488 7.488 7.410 0.078 RESID 369 (N): N 114.944 114.944 115.809 -0.865 RESID 369 (N): HA 4.272 4.272 4.245 0.027 RESID 369 (N): C 174.759 174.759 174.139 0.620 RESID 369 (N): CA 53.704 53.704 53.513 0.191 RESID 369 (N): CB 37.059 37.059 36.999 0.060 RESID 369 (N): H 7.772 7.772 7.508 0.264 RESID 370 (L): N 116.008 116.008 120.068 -4.060 RESID 370 (L): HA 4.120 4.120 3.817 0.303 RESID 370 (L): C 177.056 177.056 176.080 0.976 RESID 370 (L): CA 55.118 55.118 55.481 -0.363 RESID 370 (L): CB 41.917 41.917 40.111 1.806 RESID 370 (L): H 7.463 7.463 7.435 0.028 RESID 371 (K): N 120.012 120.012 124.252 -4.240 RESID 371 (K): HA 4.560 4.560 3.954 0.606 RESID 371 (K): C 176.481 176.481 177.083 -0.602 RESID 371 (K): CA 55.329 55.329 56.520 -1.191 RESID 371 (K): CB 34.555 34.555 32.956 1.599 RESID 371 (K): H 8.518 8.518 7.967 0.551 RESID 372 (N): N 117.610 117.610 118.209 -0.599 RESID 372 (N): HA 4.514 4.514 4.492 0.022 RESID 372 (N): C 173.445 173.445 173.278 0.167 RESID 372 (N): CA 53.437 53.437 54.630 -1.193 RESID 372 (N): CB 37.932 37.932 37.962 -0.030 RESID 372 (N): H 8.734 8.734 8.400 0.334 RESID 373 (Y): N 117.151 117.151 119.798 -2.647 RESID 373 (Y): HA 5.395 5.395 4.916 0.479 RESID 373 (Y): C 173.549 173.549 173.244 0.305 RESID 373 (Y): CA 55.782 55.782 56.179 -0.397 RESID 373 (Y): CB 40.411 40.411 39.874 0.537 RESID 373 (Y): H 7.570 7.570 7.997 -0.427 RESID 374 (V): N 120.887 120.887 122.964 -2.077 RESID 374 (V): HA 4.298 4.298 4.141 0.157 RESID 374 (V): C 174.289 174.289 175.004 -0.715 RESID 374 (V): CA 61.714 61.714 61.417 0.297 RESID 374 (V): CB 36.584 36.584 34.398 2.186 RESID 374 (V): H 9.140 9.140 8.579 0.561 RESID 375 (V): N 126.060 126.060 121.948 4.112 RESID 375 (V): HA 5.415 5.415 4.300 1.115 RESID 375 (V): C 175.803 175.803 175.615 0.188 RESID 375 (V): CA 60.656 60.656 61.785 -1.129 RESID 375 (V): CB 32.736 32.736 31.356 1.380 RESID 375 (V): H 8.600 8.600 8.027 0.573 RESID 376 (Y): N 125.706 125.706 124.734 0.972 RESID 376 (Y): HA 5.422 5.422 5.035 0.387 RESID 376 (Y): C 172.139 172.139 173.399 -1.260 RESID 376 (Y): CA 55.129 55.129 55.861 -0.732 RESID 376 (Y): CB 41.657 41.657 39.651 2.006 RESID 376 (Y): H 9.292 9.292 8.392 0.900 RESID 377 (E): N 122.063 122.063 119.852 2.211 RESID 377 (E): HA 4.714 4.714 3.922 0.792 RESID 377 (E): C 175.011 175.011 175.291 -0.280 RESID 377 (E): CA 55.143 55.143 54.729 0.414 RESID 377 (E): CB 32.659 32.659 31.307 1.352 RESID 377 (E): H 8.758 8.758 8.601 0.158 RESID 378 (T): N 122.855 122.855 115.171 7.684 RESID 378 (T): HA 4.848 4.848 4.572 0.276 RESID 378 (T): C 173.550 173.550 172.567 0.983 RESID 378 (T): CA 58.732 58.732 60.642 -1.910 RESID 378 (T): CB 70.181 70.181 69.752 0.429 RESID 378 (T): H 9.160 9.160 7.667 1.493 RESID 379 (T): N 116.629 116.629 113.021 3.608 RESID 379 (T): HA 5.145 5.145 4.631 0.514 RESID 379 (T): C 173.973 173.973 173.234 0.739 RESID 379 (T): CA 60.517 60.517 60.407 0.110 RESID 379 (T): CB 71.582 71.582 70.483 1.099 RESID 379 (T): H 8.677 8.677 8.439 0.238 RESID 380 (R): N 124.546 124.546 125.063 -0.517 RESID 380 (R): HA 4.308 4.308 4.464 -0.156 RESID 380 (R): C 176.074 176.074 174.964 1.110 RESID 380 (R): CA 55.510 55.510 56.843 -1.333 RESID 380 (R): CB 32.473 32.473 31.452 1.021 RESID 380 (R): H 9.117 9.117 8.634 0.483 RESID 381 (N): HA 4.306 4.306 4.564 -0.258 RESID 381 (N): C 175.444 175.444 175.991 -0.547 RESID 381 (N): CA 54.237 54.237 53.329 0.908 RESID 381 (N): CB 37.213 37.213 38.102 -0.888 RESID 382 (G): N 103.015 103.015 106.776 -3.761 RESID 382 (G): C 173.488 173.488 173.633 -0.145 RESID 382 (G): CA 45.473 45.473 45.835 -0.362 RESID 382 (G): H 8.639 8.639 8.694 -0.055 RESID 383 (Q): N 119.903 119.903 118.656 1.247 RESID 383 (Q): HA 5.000 5.000 4.657 0.343 RESID 383 (Q): C 172.730 172.730 173.560 -0.830 RESID 383 (Q): CA 52.691 52.691 52.435 0.256 RESID 383 (Q): CB 30.711 30.711 29.896 0.815 RESID 383 (Q): H 7.697 7.697 7.319 0.378 RESID 384 (P): HA 4.614 4.614 4.531 0.083 RESID 384 (P): C 175.576 175.576 175.630 -0.054 RESID 384 (P): CA 64.002 64.002 62.915 1.087 RESID 384 (P): CB 32.545 32.545 32.138 0.407 RESID 385 (W): N 126.621 126.621 121.843 4.778 RESID 385 (W): HA 4.511 4.511 4.771 -0.260 RESID 385 (W): C 172.096 172.096 173.361 -1.265 RESID 385 (W): CA 56.082 56.082 55.960 0.122 RESID 385 (W): CB 34.174 34.174 31.923 2.251 RESID 385 (W): H 8.063 8.063 7.692 0.371 RESID 386 (Y): N 124.129 124.129 121.784 2.345 RESID 386 (Y): HA 5.218 5.218 4.266 0.952 RESID 386 (Y): C 173.544 173.544 174.121 -0.577 RESID 386 (Y): CA 56.769 56.769 56.633 0.136 RESID 386 (Y): CB 40.433 40.433 36.832 3.601 RESID 386 (Y): H 7.954 7.954 7.862 0.092 RESID 387 (V): N 121.167 121.167 121.164 0.003 RESID 387 (V): HA 3.863 3.863 4.286 -0.423 RESID 387 (V): C 172.675 172.675 175.034 -2.359 RESID 387 (V): CA 61.257 61.257 60.698 0.559 RESID 387 (V): CB 34.133 34.133 33.666 0.466 RESID 387 (V): H 8.409 8.409 6.953 1.456 RESID 388 (L): N 127.479 127.479 127.733 -0.254 RESID 388 (L): HA 5.423 5.423 4.810 0.613 RESID 388 (L): CA 53.496 53.496 53.890 -0.394 RESID 388 (L): CB 44.755 44.755 43.676 1.079 RESID 388 (L): H 8.200 8.200 8.487 -0.287 RESID 389 (V): N 120.778 120.778 118.326 2.452 RESID 389 (V): HA 5.840 5.840 4.554 1.286 RESID 389 (V): C 174.934 174.934 174.629 0.305 RESID 389 (V): CA 57.827 57.827 60.695 -2.868 RESID 389 (V): CB 33.693 33.693 34.691 -0.998 RESID 389 (V): H 9.314 9.314 8.321 0.993 RESID 390 (S): N 113.588 113.588 120.552 -6.964 RESID 390 (S): HA 4.850 4.850 4.748 0.102 RESID 390 (S): C 174.691 174.691 175.577 -0.886 RESID 390 (S): CA 58.213 58.213 57.010 1.203 RESID 390 (S): CB 66.007 66.007 63.305 2.702 RESID 390 (S): H 8.803 8.803 8.423 0.380 RESID 391 (G): N 115.161 115.161 116.003 -0.842 RESID 391 (G): C 172.208 172.208 172.273 -0.065 RESID 391 (G): CA 44.325 44.325 45.779 -1.454 RESID 391 (G): H 8.436 8.436 8.640 -0.204 RESID 392 (V): N 117.033 117.033 116.039 0.994 RESID 392 (V): HA 4.480 4.480 4.296 0.184 RESID 392 (V): C 174.635 174.635 174.454 0.181 RESID 392 (V): CA 62.203 62.203 60.436 1.767 RESID 392 (V): CB 34.237 34.237 34.596 -0.360 RESID 392 (V): H 7.188 7.188 7.482 -0.294 RESID 393 (Y): N 124.867 124.867 123.688 1.179 RESID 393 (Y): HA 4.801 4.801 4.665 0.136 RESID 393 (Y): C 175.550 175.550 177.003 -1.453 RESID 393 (Y): CA 56.285 56.285 58.410 -2.125 RESID 393 (Y): CB 42.543 42.543 39.625 2.918 RESID 393 (Y): H 9.517 9.517 8.216 1.301 RESID 394 (A): N 124.217 124.217 127.426 -3.209 RESID 394 (A): HA 2.771 2.771 3.690 -0.919 RESID 394 (A): C 175.911 175.911 177.980 -2.069 RESID 394 (A): CA 53.257 53.257 54.834 -1.577 RESID 394 (A): CB 19.021 19.021 18.490 0.531 RESID 394 (A): H 8.984 8.984 8.820 0.164 RESID 395 (S): N 106.325 106.325 111.328 -5.003 RESID 395 (S): HA 4.769 4.769 4.742 0.027 RESID 395 (S): C 173.686 173.686 174.243 -0.557 RESID 395 (S): CA 56.031 56.031 57.430 -1.399 RESID 395 (S): CB 66.773 66.773 65.107 1.666 RESID 395 (S): H 7.251 7.251 7.825 -0.574 RESID 396 (K): N 123.531 123.531 120.450 3.081 RESID 396 (K): HA 2.894 2.894 3.868 -0.974 RESID 396 (K): C 178.040 178.040 178.003 0.037 RESID 396 (K): CA 59.543 59.543 57.728 1.815 RESID 396 (K): CB 31.636 31.636 32.133 -0.497 RESID 396 (K): H 8.742 8.742 8.285 0.457 RESID 397 (E): N 118.740 118.740 119.380 -0.640 RESID 397 (E): HA 3.814 3.814 3.952 -0.138 RESID 397 (E): C 179.136 179.136 178.478 0.658 RESID 397 (E): CA 60.077 60.077 59.585 0.492 RESID 397 (E): CB 28.748 28.748 29.060 -0.312 RESID 397 (E): H 8.529 8.529 8.543 -0.014 RESID 398 (E): N 119.987 119.987 117.678 2.309 RESID 398 (E): HA 3.835 3.835 4.139 -0.304 RESID 398 (E): C 178.564 178.564 178.154 0.410 RESID 398 (E): CA 59.362 59.362 58.191 1.171 RESID 398 (E): CB 30.431 30.431 28.684 1.746 RESID 398 (E): H 7.804 7.804 8.745 -0.941 RESID 399 (A): N 122.630 122.630 123.232 -0.602 RESID 399 (A): HA 2.588 2.588 3.519 -0.931 RESID 399 (A): C 177.764 177.764 178.926 -1.162 RESID 399 (A): CA 54.361 54.361 54.265 0.096 RESID 399 (A): CB 17.665 17.665 18.196 -0.531 RESID 399 (A): H 7.294 7.294 7.524 -0.230 RESID 400 (K): N 115.403 115.403 118.944 -3.541 RESID 400 (K): HA 3.770 3.770 3.906 -0.136 RESID 400 (K): C 180.700 180.700 178.877 1.823 RESID 400 (K): CA 59.542 59.542 59.215 0.327 RESID 400 (K): CB 31.833 31.833 32.166 -0.334 RESID 400 (K): H 8.001 8.001 7.705 0.296 RESID 401 (K): N 119.756 119.756 119.173 0.583 RESID 401 (K): HA 3.969 3.969 4.116 -0.147 RESID 401 (K): C 178.347 178.347 178.278 0.069 RESID 401 (K): CA 58.976 58.976 58.632 0.344 RESID 401 (K): CB 32.298 32.298 32.639 -0.341 RESID 401 (K): H 7.788 7.788 7.380 0.408 RESID 402 (A): N 120.725 120.725 122.174 -1.449 RESID 402 (A): HA 4.143 4.143 4.054 0.089 RESID 402 (A): C 180.118 180.118 179.459 0.659 RESID 402 (A): CA 53.772 53.772 54.698 -0.926 RESID 402 (A): CB 18.469 18.469 17.631 0.838 RESID 402 (A): H 7.334 7.334 7.682 -0.348 RESID 403 (V): N 120.431 120.431 118.615 1.816 RESID 403 (V): HA 3.362 3.362 3.624 -0.262 RESID 403 (V): C 177.205 177.205 178.246 -1.041 RESID 403 (V): CA 66.728 66.728 65.773 0.955 RESID 403 (V): CB 31.733 31.733 31.405 0.328 RESID 403 (V): H 7.480 7.480 7.446 0.034 RESID 404 (S): N 110.126 110.126 114.391 -4.265 RESID 404 (S): HA 4.143 4.143 4.212 -0.069 RESID 404 (S): C 174.813 174.813 175.741 -0.928 RESID 404 (S): CA 60.751 60.751 61.046 -0.295 RESID 404 (S): CB 63.287 63.287 62.988 0.299 RESID 404 (S): H 7.326 7.326 8.275 -0.949 RESID 405 (T): N 110.438 110.438 114.008 -3.570 RESID 405 (T): HA 4.461 4.461 4.127 0.334 RESID 405 (T): C 175.081 175.081 175.418 -0.337 RESID 405 (T): CA 61.761 61.761 63.855 -2.094 RESID 405 (T): CB 69.795 69.795 69.158 0.637 RESID 405 (T): H 7.634 7.634 8.040 -0.406 RESID 406 (L): N 123.244 123.244 123.575 -0.331 RESID 406 (L): HA 4.640 4.640 4.664 -0.024 RESID 406 (L): C 174.599 174.599 175.301 -0.702 RESID 406 (L): CA 53.295 53.295 52.370 0.925 RESID 406 (L): CB 40.709 40.709 41.316 -0.607 RESID 406 (L): H 7.478 7.478 7.547 -0.069 RESID 407 (P): HA 4.493 4.493 4.530 -0.037 RESID 407 (P): C 177.743 177.743 177.587 0.156 RESID 407 (P): CA 63.144 63.144 62.297 0.847 RESID 407 (P): CB 32.921 32.921 32.541 0.380 RESID 408 (A): N 128.809 128.809 123.905 4.904 RESID 408 (A): HA 3.946 3.946 4.007 -0.061 RESID 408 (A): C 180.517 180.517 179.275 1.242 RESID 408 (A): CA 56.505 56.505 55.920 0.585 RESID 408 (A): CB 18.345 18.345 18.164 0.181 RESID 408 (A): H 9.168 9.168 8.630 0.538 RESID 409 (D): N 116.520 116.520 118.298 -1.778 RESID 409 (D): HA 4.462 4.462 4.380 0.082 RESID 409 (D): C 178.081 178.081 178.159 -0.078 RESID 409 (D): CA 56.935 56.935 57.688 -0.752 RESID 409 (D): CB 40.359 40.359 40.061 0.298 RESID 409 (D): H 9.359 9.359 8.858 0.501 RESID 410 (V): N 117.452 117.452 117.465 -0.013 RESID 410 (V): HA 4.089 4.089 4.110 -0.021 RESID 410 (V): C 178.675 178.675 178.247 0.428 RESID 410 (V): CA 64.875 64.875 65.174 -0.298 RESID 410 (V): CB 31.285 31.285 32.300 -1.015 RESID 410 (V): H 7.355 7.355 7.308 0.047 RESID 411 (Q): N 119.387 119.387 120.282 -0.895 RESID 411 (Q): HA 3.644 3.644 4.035 -0.391 RESID 411 (Q): C 179.168 179.168 178.377 0.791 RESID 411 (Q): CA 60.712 60.712 58.598 2.114 RESID 411 (Q): CB 28.510 28.510 28.610 -0.100 RESID 411 (Q): H 8.271 8.271 8.508 -0.237 RESID 412 (A): N 118.634 118.634 123.069 -4.435 RESID 412 (A): HA 4.265 4.265 4.216 0.049 RESID 412 (A): C 177.949 177.949 178.260 -0.311 RESID 412 (A): CA 53.941 53.941 54.492 -0.551 RESID 412 (A): CB 18.327 18.327 18.530 -0.203 RESID 412 (A): H 7.794 7.794 8.607 -0.813 RESID 413 (K): N 115.842 115.842 116.759 -0.917 RESID 413 (K): HA 4.332 4.332 4.232 0.100 RESID 413 (K): C 175.829 175.829 176.241 -0.412 RESID 413 (K): CA 55.370 55.370 55.557 -0.187 RESID 413 (K): CB 31.484 31.484 31.970 -0.486 RESID 413 (K): H 7.398 7.398 7.441 -0.043 RESID 414 (N): N 113.776 113.776 119.153 -5.377 RESID 414 (N): HA 4.536 4.536 4.574 -0.038 RESID 414 (N): C 171.075 171.075 172.900 -1.825 RESID 414 (N): CA 54.063 54.063 53.336 0.727 RESID 414 (N): CB 37.081 37.081 37.916 -0.834 RESID 414 (N): H 8.178 8.178 7.657 0.521 RESID 415 (P): HA 5.002 5.002 4.600 0.402 RESID 415 (P): C 175.682 175.682 176.340 -0.658 RESID 415 (P): CA 63.490 63.490 63.488 0.002 RESID 415 (P): CB 33.585 33.585 31.270 2.315 RESID 416 (W): N 117.925 117.925 125.460 -7.535 RESID 416 (W): HA 5.017 5.017 4.736 0.281 RESID 416 (W): C 173.607 173.607 175.590 -1.983 RESID 416 (W): CA 53.995 53.995 54.890 -0.895 RESID 416 (W): CB 31.507 31.507 29.131 2.376 RESID 416 (W): H 7.921 7.921 8.041 -0.120 RESID 417 (A): N 123.924 123.924 126.626 -2.702 RESID 417 (A): HA 4.755 4.755 4.035 0.720 RESID 417 (A): C 174.171 174.171 176.415 -2.244 RESID 417 (A): CA 51.637 51.637 52.782 -1.145 RESID 417 (A): CB 19.468 19.468 19.241 0.227 RESID 417 (A): H 8.878 8.878 8.320 0.558 RESID 418 (K): N 129.441 129.441 122.700 6.741 RESID 418 (K): HA 5.021 5.021 4.221 0.800 RESID 418 (K): C 173.451 173.451 173.504 -0.053 RESID 418 (K): CA 52.564 52.564 52.804 -0.240 RESID 418 (K): CB 36.983 36.983 33.238 3.745 RESID 418 (K): H 9.235 9.235 8.064 1.171 RESID 419 (P): HA 3.764 3.764 4.122 -0.358 RESID 419 (P): C 178.893 178.893 177.172 1.721 RESID 419 (P): CA 62.895 62.895 62.897 -0.002 RESID 419 (P): CB 32.720 32.720 32.539 0.180 RESID 420 (L): N 126.746 126.746 120.670 6.076 RESID 420 (L): HA 3.803 3.803 4.155 -0.352 RESID 420 (L): C 179.040 179.040 178.697 0.343 RESID 420 (L): CA 57.368 57.368 56.144 1.224 RESID 420 (L): CB 39.941 39.941 41.648 -1.707 RESID 420 (L): H 9.179 9.179 8.439 0.740 RESID 421 (R): N 118.262 118.262 118.386 -0.124 RESID 421 (R): HA 4.059 4.059 3.853 0.206 RESID 421 (R): C 178.140 178.140 177.661 0.479 RESID 421 (R): CA 59.093 59.093 59.366 -0.273 RESID 421 (R): CB 29.956 29.956 29.690 0.266 RESID 421 (R): H 8.014 8.014 7.850 0.164 RESID 422 (Q): N 116.539 116.539 116.359 0.180 RESID 422 (Q): HA 4.210 4.210 4.334 -0.124 RESID 422 (Q): C 177.594 177.594 178.230 -0.636 RESID 422 (Q): CA 57.733 57.733 57.733 -0.000 RESID 422 (Q): CB 29.178 29.178 29.102 0.076 RESID 422 (Q): H 7.258 7.258 7.966 -0.708 RESID 423 (V): N 119.665 119.665 120.911 -1.246 RESID 423 (V): HA 3.548 3.548 3.732 -0.184 RESID 423 (V): C 177.040 177.040 178.611 -1.571 RESID 423 (V): CA 65.447 65.447 65.568 -0.121 RESID 423 (V): CB 32.553 32.553 30.748 1.805 RESID 423 (V): H 7.090 7.090 8.224 -1.134 RESID 424 (Q): N 115.032 115.032 119.205 -4.173 RESID 424 (Q): HA 3.565 3.565 3.940 -0.375 RESID 424 (Q): C 177.994 177.994 177.234 0.760 RESID 424 (Q): CA 58.883 58.883 58.041 0.842 RESID 424 (Q): CB 27.060 27.060 27.907 -0.847 RESID 424 (Q): H 8.553 8.553 8.304 0.249 RESID 425 (A): N 120.742 120.742 121.772 -1.030 RESID 425 (A): HA 4.158 4.158 4.052 0.106 RESID 425 (A): C 178.545 178.545 178.625 -0.080 RESID 425 (A): CA 54.275 54.275 54.260 0.015 RESID 425 (A): CB 18.322 18.322 18.754 -0.432 RESID 425 (A): H 7.366 7.366 7.987 -0.621 RESID 426 (D): N 117.066 117.066 118.417 -1.351 RESID 426 (D): HA 4.708 4.708 4.466 0.242 RESID 426 (D): C 176.876 176.876 177.040 -0.164 RESID 426 (D): CA 55.223 55.223 55.891 -0.668 RESID 426 (D): CB 42.500 42.500 41.174 1.326 RESID 426 (D): H 7.628 7.628 8.113 -0.485 RESID 427 (L): N 119.853 119.853 120.009 -0.156 RESID 427 (L): HA 4.299 4.299 4.040 0.259 RESID 427 (L): C 176.118 176.118 176.920 -0.802 RESID 427 (L): CA 54.986 54.986 55.710 -0.724 RESID 427 (L): CB 42.078 42.078 42.176 -0.098 RESID 427 (L): H 7.242 7.242 7.650 -0.408 N HA C CA CB H RESID 325 (G): 3.112 ----- -0.824 -0.073 ----- 0.291 RESID 326 (S): -0.539 0.030 0.757 -0.272 1.941 -0.044 RESID 332 (H): ----- 0.079 1.437 1.448 0.016 ----- RESID 333 (G): 1.226 ----- -0.400 0.636 ----- 0.619 RESID 334 (S): 0.745 0.088 0.001 0.445 -0.416 0.342 RESID 335 (N): 1.113 0.099 0.304 -0.289 -0.003 0.068 RESID 336 (N): -2.079 -0.177 1.011 0.217 -0.698 -0.244 RESID 337 (N): 2.466 -0.215 2.474 1.167 -1.196 0.044 RESID 338 (G): 2.173 ----- 0.211 0.689 ----- -0.001 RESID 339 (S): -1.041 -0.125 -0.148 -0.044 -0.198 0.088 RESID 340 (L): -1.346 -0.232 0.756 1.642 1.039 -0.125 RESID 341 (K): -1.707 -0.240 -0.151 0.504 1.015 0.395 RESID 342 (S): -3.400 0.043 -0.771 -1.259 1.119 0.015 RESID 343 (A): 0.609 -0.197 -1.242 1.031 -0.780 -0.551 RESID 344 (P): ----- -0.122 1.947 0.351 0.944 ----- RESID 345 (S): -0.325 -0.373 -1.338 3.574 0.172 0.322 RESID 346 (S): -3.665 0.128 -0.141 -2.028 0.737 -0.103 RESID 347 (H): 2.831 0.282 -1.220 -0.426 1.719 0.144 RESID 348 (Y): -2.805 0.337 -1.040 -0.074 1.448 1.079 RESID 349 (T): 1.701 0.265 -0.371 -2.910 1.058 0.520 RESID 350 (L): -3.744 0.714 -0.490 -2.301 2.404 -0.427 RESID 351 (Q): 6.086 -0.024 -0.709 1.193 -4.028 0.951 RESID 352 (L): -0.722 -0.021 0.882 -0.996 0.227 0.491 RESID 353 (S): -1.856 -0.088 -0.547 -0.554 -0.161 -0.375 RESID 354 (S): -1.045 0.874 0.255 0.214 1.707 -0.022 RESID 355 (S): -0.647 -0.190 -0.308 -0.565 0.196 2.190 RESID 356 (S): 1.166 -0.761 0.865 0.897 -0.259 -0.273 RESID 357 (N): 3.279 -0.188 -1.263 -0.984 0.026 0.401 RESID 358 (Y): 2.454 -0.924 0.106 -0.237 -1.015 -0.939 RESID 359 (D): 0.064 -0.207 1.031 -0.783 0.245 -0.852 RESID 360 (N): 2.375 -0.255 0.138 -0.100 -0.612 0.114 RESID 361 (L): 0.369 -0.084 -0.300 -0.538 0.883 -0.609 RESID 362 (N): -0.279 -0.011 -0.705 -0.375 1.784 -0.288 RESID 363 (G): -3.104 ----- 0.640 0.062 ----- 0.703 RESID 364 (W): 0.682 -0.028 -1.129 0.415 -1.433 -0.086 RESID 365 (A): -0.818 -0.441 -0.355 -0.372 -1.077 -0.670 RESID 366 (K): -0.706 0.042 1.946 0.502 -0.014 -0.270 RESID 367 (K): 2.135 -0.077 -0.189 0.154 -0.268 0.239 RESID 368 (E): -0.475 -0.150 -1.117 -1.691 -1.406 0.078 RESID 369 (N): -0.865 0.027 0.620 0.191 0.060 0.264 RESID 370 (L): -4.060 0.303 0.976 -0.363 1.806 0.028 RESID 371 (K): -4.240 0.606 -0.602 -1.191 1.599 0.551 RESID 372 (N): -0.599 0.022 0.167 -1.193 -0.030 0.334 RESID 373 (Y): -2.647 0.479 0.305 -0.397 0.537 -0.427 RESID 374 (V): -2.077 0.157 -0.715 0.297 2.186 0.561 RESID 375 (V): 4.112 1.115 0.188 -1.129 1.380 0.573 RESID 376 (Y): 0.972 0.387 -1.260 -0.732 2.006 0.900 RESID 377 (E): 2.211 0.792 -0.280 0.414 1.352 0.158 RESID 378 (T): 7.684 0.276 0.983 -1.910 0.429 1.493 RESID 379 (T): 3.608 0.514 0.739 0.110 1.099 0.238 RESID 380 (R): -0.517 -0.156 1.110 -1.333 1.021 0.483 RESID 381 (N): ----- -0.258 -0.547 0.908 -0.888 ----- RESID 382 (G): -3.761 ----- -0.145 -0.362 ----- -0.055 RESID 383 (Q): 1.247 0.343 -0.830 0.256 0.815 0.378 RESID 384 (P): ----- 0.083 -0.054 1.087 0.407 ----- RESID 385 (W): 4.778 -0.260 -1.265 0.122 2.251 0.371 RESID 386 (Y): 2.345 0.952 -0.577 0.136 3.601 0.092 RESID 387 (V): 0.003 -0.423 -2.359 0.559 0.466 1.456 RESID 388 (L): -0.254 0.613 ----- -0.394 1.079 -0.287 RESID 389 (V): 2.452 1.286 0.305 -2.868 -0.998 0.993 RESID 390 (S): -6.964 0.102 -0.886 1.203 2.702 0.380 RESID 391 (G): -0.842 ----- -0.065 -1.454 ----- -0.204 RESID 392 (V): 0.994 0.184 0.181 1.767 -0.360 -0.294 RESID 393 (Y): 1.179 0.136 -1.453 -2.125 2.918 1.301 RESID 394 (A): -3.209 -0.919 -2.069 -1.577 0.531 0.164 RESID 395 (S): -5.003 0.027 -0.557 -1.399 1.666 -0.574 RESID 396 (K): 3.081 -0.974 0.037 1.815 -0.497 0.457 RESID 397 (E): -0.640 -0.138 0.658 0.492 -0.312 -0.014 RESID 398 (E): 2.309 -0.304 0.410 1.171 1.746 -0.941 RESID 399 (A): -0.602 -0.931 -1.162 0.096 -0.531 -0.230 RESID 400 (K): -3.541 -0.136 1.823 0.327 -0.334 0.296 RESID 401 (K): 0.583 -0.147 0.069 0.344 -0.341 0.408 RESID 402 (A): -1.449 0.089 0.659 -0.926 0.838 -0.348 RESID 403 (V): 1.816 -0.262 -1.041 0.955 0.328 0.034 RESID 404 (S): -4.265 -0.069 -0.928 -0.295 0.299 -0.949 RESID 405 (T): -3.570 0.334 -0.337 -2.094 0.637 -0.406 RESID 406 (L): -0.331 -0.024 -0.702 0.925 -0.607 -0.069 RESID 407 (P): ----- -0.037 0.156 0.847 0.380 ----- RESID 408 (A): 4.904 -0.061 1.242 0.585 0.181 0.538 RESID 409 (D): -1.778 0.082 -0.078 -0.752 0.298 0.501 RESID 410 (V): -0.013 -0.021 0.428 -0.298 -1.015 0.047 RESID 411 (Q): -0.895 -0.391 0.791 2.114 -0.100 -0.237 RESID 412 (A): -4.435 0.049 -0.311 -0.551 -0.203 -0.813 RESID 413 (K): -0.917 0.100 -0.412 -0.187 -0.486 -0.043 RESID 414 (N): -5.377 -0.038 -1.825 0.727 -0.834 0.521 RESID 415 (P): ----- 0.402 -0.658 0.002 2.315 ----- RESID 416 (W): -7.535 0.281 -1.983 -0.895 2.376 -0.120 RESID 417 (A): -2.702 0.720 -2.244 -1.145 0.227 0.558 RESID 418 (K): 6.741 0.800 -0.053 -0.240 3.745 1.171 RESID 419 (P): ----- -0.358 1.721 -0.002 0.180 ----- RESID 420 (L): 6.076 -0.352 0.343 1.224 -1.707 0.740 RESID 421 (R): -0.124 0.206 0.479 -0.273 0.266 0.164 RESID 422 (Q): 0.180 -0.124 -0.636 -0.000 0.076 -0.708 RESID 423 (V): -1.246 -0.184 -1.571 -0.121 1.805 -1.134 RESID 424 (Q): -4.173 -0.375 0.760 0.842 -0.847 0.249 RESID 425 (A): -1.030 0.106 -0.080 0.015 -0.432 -0.621 RESID 426 (D): -1.351 0.242 -0.164 -0.668 1.326 -0.485 RESID 427 (L): -0.156 0.259 -0.802 -0.724 -0.098 -0.408 DATA CS_STAT_INFO N RMS: 2.885 ppm Count: 92 Average Difference: 0.225 +/- 2.892 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 105 Average Difference: -0.049 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 98 Average Difference: 0.139 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 99 Average Difference: 0.099 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.301 ppm Count: 93 Average Difference: -0.450 +/- 1.228 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 92 Average Difference: -0.112 +/- 0.581 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 120.758 1.125 RESID 324 (R): HA 4.344 4.344 4.524 -0.180 RESID 324 (R): C 176.887 176.887 174.963 1.924 RESID 324 (R): CA 56.505 56.505 55.849 0.657 RESID 324 (R): CB 30.734 30.734 31.430 -0.696 RESID 324 (R): H 8.373 8.373 8.813 -0.440 RESID 325 (G): N 111.231 111.231 110.444 0.787 RESID 325 (G): C 174.037 174.037 174.612 -0.575 RESID 325 (G): CA 45.228 45.228 45.396 -0.168 RESID 325 (G): H 8.683 8.683 8.270 0.413 RESID 326 (S): N 115.541 115.541 118.406 -2.865 RESID 326 (S): HA 4.377 4.377 4.436 -0.059 RESID 326 (S): C 174.454 174.454 174.172 0.282 RESID 326 (S): CA 58.315 58.315 58.609 -0.294 RESID 326 (S): CB 63.902 63.902 64.091 -0.189 RESID 326 (S): H 8.237 8.237 8.490 -0.253 RESID 332 (H): HA 4.580 4.580 4.312 0.268 RESID 332 (H): C 175.292 175.292 177.203 -1.911 RESID 332 (H): CA 55.946 55.946 57.382 -1.436 RESID 332 (H): CB 30.123 30.123 29.892 0.231 RESID 333 (G): N 110.527 110.527 108.761 1.766 RESID 333 (G): C 174.126 174.126 173.769 0.357 RESID 333 (G): CA 45.327 45.327 45.520 -0.194 RESID 333 (G): H 8.540 8.540 8.492 0.048 RESID 334 (S): N 115.752 115.752 116.402 -0.650 RESID 334 (S): HA 4.436 4.436 3.796 0.640 RESID 334 (S): C 174.538 174.538 173.974 0.564 RESID 334 (S): CA 58.486 58.486 59.380 -0.894 RESID 334 (S): CB 63.927 63.927 62.488 1.439 RESID 334 (S): H 8.356 8.356 7.659 0.697 RESID 335 (N): N 120.410 120.410 116.455 3.955 RESID 335 (N): HA 4.729 4.729 4.446 0.283 RESID 335 (N): C 175.116 175.116 173.748 1.368 RESID 335 (N): CA 53.386 53.386 53.697 -0.311 RESID 335 (N): CB 38.668 38.668 37.200 1.468 RESID 335 (N): H 8.575 8.575 8.587 -0.012 RESID 336 (N): N 119.094 119.094 117.303 1.791 RESID 336 (N): HA 4.729 4.729 4.546 0.183 RESID 336 (N): C 175.395 175.395 174.593 0.802 RESID 336 (N): CA 53.385 53.385 53.940 -0.555 RESID 336 (N): CB 38.669 38.669 38.493 0.176 RESID 336 (N): H 8.447 8.447 8.297 0.150 RESID 337 (N): N 118.915 118.915 121.078 -2.163 RESID 337 (N): HA 4.534 4.534 4.642 -0.108 RESID 337 (N): C 176.390 176.390 174.778 1.612 RESID 337 (N): CA 53.991 53.991 52.613 1.378 RESID 337 (N): CB 38.621 38.621 38.695 -0.074 RESID 337 (N): H 8.446 8.446 8.242 0.204 RESID 338 (G): N 108.851 108.851 108.942 -0.091 RESID 338 (G): C 175.459 175.459 175.624 -0.165 RESID 338 (G): CA 46.752 46.752 44.621 2.131 RESID 338 (G): H 8.454 8.454 8.313 0.141 RESID 339 (S): N 116.218 116.218 117.318 -1.100 RESID 339 (S): HA 4.229 4.229 4.359 -0.130 RESID 339 (S): C 175.869 175.869 176.358 -0.489 RESID 339 (S): CA 59.759 59.759 59.580 0.179 RESID 339 (S): CB 62.973 62.973 62.914 0.059 RESID 339 (S): H 8.170 8.170 8.742 -0.572 RESID 340 (L): N 121.515 121.515 121.838 -0.323 RESID 340 (L): HA 4.002 4.002 3.857 0.145 RESID 340 (L): C 178.399 178.399 178.067 0.332 RESID 340 (L): CA 57.151 57.151 57.318 -0.167 RESID 340 (L): CB 42.076 42.076 40.717 1.359 RESID 340 (L): H 7.790 7.790 8.047 -0.257 RESID 341 (K): N 117.145 117.145 118.012 -0.867 RESID 341 (K): HA 3.808 3.808 3.873 -0.065 RESID 341 (K): C 176.960 176.960 178.058 -1.098 RESID 341 (K): CA 59.192 59.192 58.836 0.357 RESID 341 (K): CB 32.793 32.793 31.662 1.131 RESID 341 (K): H 7.893 7.893 7.573 0.320 RESID 342 (S): N 110.377 110.377 115.641 -5.264 RESID 342 (S): HA 4.369 4.369 4.466 -0.097 RESID 342 (S): C 173.735 173.735 174.196 -0.461 RESID 342 (S): CA 58.141 58.141 57.468 0.673 RESID 342 (S): CB 63.900 63.900 63.174 0.726 RESID 342 (S): H 7.546 7.546 8.017 -0.471 RESID 343 (A): N 125.662 125.662 125.487 0.175 RESID 343 (A): HA 4.362 4.362 4.506 -0.144 RESID 343 (A): C 174.051 174.051 175.291 -1.240 RESID 343 (A): CA 50.572 50.572 49.844 0.728 RESID 343 (A): CB 18.134 18.134 18.728 -0.594 RESID 343 (A): H 6.852 6.852 8.016 -1.164 RESID 344 (P): HA 4.238 4.238 4.423 -0.185 RESID 344 (P): C 178.184 178.184 176.931 1.253 RESID 344 (P): CA 63.082 63.082 62.897 0.185 RESID 344 (P): CB 31.604 31.604 30.764 0.840 RESID 345 (S): N 118.662 118.662 119.671 -1.009 RESID 345 (S): HA 3.825 3.825 4.241 -0.416 RESID 345 (S): C 174.231 174.231 175.484 -1.253 RESID 345 (S): CA 60.892 60.892 59.675 1.217 RESID 345 (S): CB 63.223 63.223 63.044 0.179 RESID 345 (S): H 8.566 8.566 8.229 0.337 RESID 346 (S): N 111.938 111.938 116.792 -4.854 RESID 346 (S): HA 4.383 4.383 4.323 0.060 RESID 346 (S): C 175.152 175.152 175.181 -0.029 RESID 346 (S): CA 58.247 58.247 59.523 -1.276 RESID 346 (S): CB 63.958 63.958 63.022 0.936 RESID 346 (S): H 7.675 7.675 8.024 -0.349 RESID 347 (H): N 122.882 122.882 119.686 3.196 RESID 347 (H): HA 4.850 4.850 4.498 0.352 RESID 347 (H): C 173.574 173.574 174.923 -1.349 RESID 347 (H): CA 56.075 56.075 57.988 -1.913 RESID 347 (H): CB 31.848 31.848 30.525 1.323 RESID 347 (H): H 7.628 7.628 7.416 0.212 RESID 348 (Y): N 117.921 117.921 113.559 4.362 RESID 348 (Y): HA 4.989 4.989 4.682 0.307 RESID 348 (Y): C 174.086 174.086 173.971 0.115 RESID 348 (Y): CA 58.187 58.187 58.226 -0.039 RESID 348 (Y): CB 43.834 43.834 42.460 1.374 RESID 348 (Y): H 9.606 9.606 8.260 1.346 RESID 349 (T): N 115.914 115.914 116.791 -0.877 RESID 349 (T): HA 5.027 5.027 5.060 -0.033 RESID 349 (T): C 172.904 172.904 172.553 0.351 RESID 349 (T): CA 58.835 58.835 60.235 -1.400 RESID 349 (T): CB 70.587 70.587 70.661 -0.074 RESID 349 (T): H 8.974 8.974 8.565 0.409 RESID 350 (L): N 123.392 123.392 121.547 1.845 RESID 350 (L): HA 4.989 4.989 4.945 0.044 RESID 350 (L): C 176.111 176.111 174.813 1.298 RESID 350 (L): CA 53.098 53.098 53.095 0.003 RESID 350 (L): CB 44.870 44.870 45.891 -1.021 RESID 350 (L): H 8.249 8.249 8.315 -0.066 RESID 351 (Q): N 122.797 122.797 119.954 2.843 RESID 351 (Q): HA 4.553 4.553 4.982 -0.429 RESID 351 (Q): C 175.435 175.435 175.005 0.430 RESID 351 (Q): CA 55.943 55.943 54.321 1.623 RESID 351 (Q): CB 27.231 27.231 31.017 -3.786 RESID 351 (Q): H 8.915 8.915 8.573 0.342 RESID 352 (L): N 125.239 125.239 119.784 5.455 RESID 352 (L): HA 4.367 4.367 4.912 -0.545 RESID 352 (L): C 177.250 177.250 175.989 1.261 RESID 352 (L): CA 56.101 56.101 54.115 1.986 RESID 352 (L): CB 43.100 43.100 43.342 -0.242 RESID 352 (L): H 8.920 8.920 8.375 0.545 RESID 353 (S): N 106.816 106.816 115.186 -8.370 RESID 353 (S): HA 4.493 4.493 4.791 -0.298 RESID 353 (S): C 171.831 171.831 173.381 -1.550 RESID 353 (S): CA 57.160 57.160 57.509 -0.349 RESID 353 (S): CB 64.360 64.360 65.041 -0.681 RESID 353 (S): H 7.548 7.548 8.057 -0.509 RESID 354 (S): N 113.518 113.518 118.811 -5.293 RESID 354 (S): HA 5.026 5.026 4.195 0.831 RESID 354 (S): C 172.512 172.512 172.519 -0.007 RESID 354 (S): CA 57.285 57.285 57.130 0.154 RESID 354 (S): CB 65.347 65.347 65.553 -0.206 RESID 354 (S): H 8.127 8.127 8.306 -0.179 RESID 355 (S): N 114.624 114.624 116.293 -1.669 RESID 355 (S): HA 4.106 4.106 4.083 0.023 RESID 355 (S): C 171.639 171.639 171.878 -0.239 RESID 355 (S): CA 57.276 57.276 57.789 -0.513 RESID 355 (S): CB 64.539 64.539 63.998 0.541 RESID 355 (S): H 8.616 8.616 6.848 1.768 RESID 356 (S): N 116.467 116.467 116.046 0.421 RESID 356 (S): HA 4.241 4.241 4.960 -0.719 RESID 356 (S): C 173.820 173.820 172.788 1.032 RESID 356 (S): CA 59.074 59.074 58.946 0.128 RESID 356 (S): CB 63.741 63.741 62.693 1.048 RESID 356 (S): H 8.132 8.132 8.423 -0.291 RESID 357 (N): N 122.206 122.206 119.604 2.602 RESID 357 (N): HA 4.921 4.921 5.028 -0.107 RESID 357 (N): C 172.965 172.965 174.565 -1.600 RESID 357 (N): CA 52.447 52.447 53.369 -0.922 RESID 357 (N): CB 40.925 40.925 40.234 0.691 RESID 357 (N): H 8.511 8.511 8.245 0.266 RESID 358 (Y): N 127.519 127.519 126.304 1.215 RESID 358 (Y): HA 2.972 2.972 3.915 -0.943 RESID 358 (Y): C 176.522 176.522 176.384 0.138 RESID 358 (Y): CA 61.969 61.969 62.792 -0.823 RESID 358 (Y): CB 37.711 37.711 38.768 -1.057 RESID 358 (Y): H 8.002 8.002 8.833 -0.831 RESID 359 (D): N 118.658 118.658 117.989 0.669 RESID 359 (D): HA 4.144 4.144 4.316 -0.172 RESID 359 (D): C 179.804 179.804 178.217 1.587 RESID 359 (D): CA 57.503 57.503 57.325 0.178 RESID 359 (D): CB 40.178 40.178 39.928 0.250 RESID 359 (D): H 8.033 8.033 8.745 -0.712 RESID 360 (N): N 119.802 119.802 118.603 1.199 RESID 360 (N): HA 4.303 4.303 4.535 -0.232 RESID 360 (N): C 177.720 177.720 177.799 -0.079 RESID 360 (N): CA 55.450 55.450 55.700 -0.250 RESID 360 (N): CB 37.763 37.763 38.465 -0.702 RESID 360 (N): H 8.380 8.380 8.285 0.095 RESID 361 (L): N 121.625 121.625 121.167 0.458 RESID 361 (L): HA 4.097 4.097 4.147 -0.050 RESID 361 (L): C 177.738 177.738 178.162 -0.424 RESID 361 (L): CA 57.565 57.565 58.451 -0.886 RESID 361 (L): CB 42.728 42.728 41.986 0.742 RESID 361 (L): H 7.243 7.243 7.821 -0.578 RESID 362 (N): N 116.601 116.601 117.009 -0.408 RESID 362 (N): HA 4.145 4.145 4.345 -0.200 RESID 362 (N): C 177.253 177.253 178.268 -1.015 RESID 362 (N): CA 56.527 56.527 56.608 -0.081 RESID 362 (N): CB 39.326 39.326 38.231 1.095 RESID 362 (N): H 8.284 8.284 7.961 0.323 RESID 363 (G): N 104.958 104.958 106.171 -1.213 RESID 363 (G): C 176.323 176.323 174.863 1.460 RESID 363 (G): CA 46.839 46.839 46.651 0.188 RESID 363 (G): H 8.334 8.334 8.669 -0.335 RESID 364 (W): N 125.066 125.066 123.038 2.028 RESID 364 (W): HA 4.226 4.226 4.516 -0.290 RESID 364 (W): C 176.509 176.509 176.673 -0.164 RESID 364 (W): CA 61.489 61.489 59.652 1.837 RESID 364 (W): CB 27.876 27.876 30.431 -2.555 RESID 364 (W): H 7.833 7.833 7.651 0.182 RESID 365 (A): N 120.030 120.030 122.258 -2.228 RESID 365 (A): HA 2.994 2.994 3.313 -0.319 RESID 365 (A): C 179.186 179.186 179.512 -0.326 RESID 365 (A): CA 55.001 55.001 55.223 -0.222 RESID 365 (A): CB 17.088 17.088 17.912 -0.824 RESID 365 (A): H 7.701 7.701 9.016 -1.315 RESID 366 (K): N 115.064 115.064 116.224 -1.160 RESID 366 (K): HA 4.033 4.033 3.970 0.063 RESID 366 (K): C 180.830 180.830 179.092 1.738 RESID 366 (K): CA 58.991 58.991 58.586 0.405 RESID 366 (K): CB 32.350 32.350 32.037 0.313 RESID 366 (K): H 7.562 7.562 7.655 -0.093 RESID 367 (K): N 123.180 123.180 119.819 3.361 RESID 367 (K): HA 3.907 3.907 3.999 -0.092 RESID 367 (K): C 178.319 178.319 178.674 -0.355 RESID 367 (K): CA 59.044 59.044 58.661 0.383 RESID 367 (K): CB 32.066 32.066 32.219 -0.153 RESID 367 (K): H 8.067 8.067 7.702 0.365 RESID 368 (E): N 114.882 114.882 115.158 -0.276 RESID 368 (E): HA 3.917 3.917 4.000 -0.083 RESID 368 (E): C 174.639 174.639 176.461 -1.822 RESID 368 (E): CA 55.016 55.016 56.533 -1.517 RESID 368 (E): CB 27.677 27.677 28.928 -1.251 RESID 368 (E): H 7.488 7.488 7.415 0.073 RESID 369 (N): N 114.944 114.944 115.954 -1.010 RESID 369 (N): HA 4.272 4.272 4.248 0.024 RESID 369 (N): C 174.759 174.759 174.478 0.281 RESID 369 (N): CA 53.704 53.704 53.497 0.207 RESID 369 (N): CB 37.059 37.059 37.185 -0.126 RESID 369 (N): H 7.772 7.772 7.542 0.230 RESID 370 (L): N 116.008 116.008 118.852 -2.844 RESID 370 (L): HA 4.120 4.120 4.015 0.105 RESID 370 (L): C 177.056 177.056 176.831 0.225 RESID 370 (L): CA 55.118 55.118 55.493 -0.375 RESID 370 (L): CB 41.917 41.917 41.239 0.678 RESID 370 (L): H 7.463 7.463 7.252 0.211 RESID 371 (K): N 120.012 120.012 123.760 -3.748 RESID 371 (K): HA 4.560 4.560 4.443 0.117 RESID 371 (K): C 176.481 176.481 176.628 -0.147 RESID 371 (K): CA 55.329 55.329 55.951 -0.622 RESID 371 (K): CB 34.555 34.555 33.380 1.175 RESID 371 (K): H 8.518 8.518 8.339 0.179 RESID 372 (N): N 117.610 117.610 118.196 -0.586 RESID 372 (N): HA 4.514 4.514 4.418 0.096 RESID 372 (N): C 173.445 173.445 173.614 -0.169 RESID 372 (N): CA 53.437 53.437 53.679 -0.242 RESID 372 (N): CB 37.932 37.932 38.619 -0.687 RESID 372 (N): H 8.734 8.734 8.689 0.045 RESID 373 (Y): N 117.151 117.151 119.108 -1.957 RESID 373 (Y): HA 5.395 5.395 5.024 0.371 RESID 373 (Y): C 173.549 173.549 173.887 -0.338 RESID 373 (Y): CA 55.782 55.782 56.519 -0.737 RESID 373 (Y): CB 40.411 40.411 40.834 -0.423 RESID 373 (Y): H 7.570 7.570 7.548 0.022 RESID 374 (V): N 120.887 120.887 119.128 1.759 RESID 374 (V): HA 4.298 4.298 4.423 -0.125 RESID 374 (V): C 174.289 174.289 174.621 -0.332 RESID 374 (V): CA 61.714 61.714 61.373 0.341 RESID 374 (V): CB 36.584 36.584 34.458 2.126 RESID 374 (V): H 9.140 9.140 8.776 0.364 RESID 375 (V): N 126.060 126.060 126.651 -0.591 RESID 375 (V): HA 5.415 5.415 4.267 1.148 RESID 375 (V): C 175.803 175.803 176.010 -0.207 RESID 375 (V): CA 60.656 60.656 62.515 -1.859 RESID 375 (V): CB 32.736 32.736 31.761 0.975 RESID 375 (V): H 8.600 8.600 8.447 0.153 RESID 376 (Y): N 125.706 125.706 125.611 0.095 RESID 376 (Y): HA 5.422 5.422 5.114 0.308 RESID 376 (Y): C 172.139 172.139 173.640 -1.501 RESID 376 (Y): CA 55.129 55.129 55.638 -0.509 RESID 376 (Y): CB 41.657 41.657 40.474 1.183 RESID 376 (Y): H 9.292 9.292 8.612 0.680 RESID 377 (E): N 122.063 122.063 119.953 2.110 RESID 377 (E): HA 4.714 4.714 3.472 1.242 RESID 377 (E): C 175.011 175.011 175.528 -0.517 RESID 377 (E): CA 55.143 55.143 55.061 0.082 RESID 377 (E): CB 32.659 32.659 30.625 2.034 RESID 377 (E): H 8.758 8.758 8.571 0.187 RESID 378 (T): N 122.855 122.855 113.172 9.683 RESID 378 (T): HA 4.848 4.848 4.548 0.300 RESID 378 (T): C 173.550 173.550 173.050 0.500 RESID 378 (T): CA 58.732 58.732 60.907 -2.175 RESID 378 (T): CB 70.181 70.181 69.202 0.979 RESID 378 (T): H 9.160 9.160 7.654 1.506 RESID 379 (T): N 116.629 116.629 113.308 3.321 RESID 379 (T): HA 5.145 5.145 4.610 0.535 RESID 379 (T): C 173.973 173.973 173.613 0.360 RESID 379 (T): CA 60.517 60.517 60.349 0.168 RESID 379 (T): CB 71.582 71.582 70.519 1.063 RESID 379 (T): H 8.677 8.677 8.453 0.224 RESID 380 (R): N 124.546 124.546 125.277 -0.731 RESID 380 (R): HA 4.308 4.308 4.445 -0.137 RESID 380 (R): C 176.074 176.074 174.987 1.087 RESID 380 (R): CA 55.510 55.510 56.769 -1.259 RESID 380 (R): CB 32.473 32.473 30.896 1.577 RESID 380 (R): H 9.117 9.117 8.462 0.655 RESID 381 (N): HA 4.306 4.306 4.589 -0.283 RESID 381 (N): C 175.444 175.444 175.785 -0.341 RESID 381 (N): CA 54.237 54.237 53.403 0.834 RESID 381 (N): CB 37.213 37.213 38.385 -1.172 RESID 382 (G): N 103.015 103.015 107.758 -4.743 RESID 382 (G): C 173.488 173.488 173.712 -0.224 RESID 382 (G): CA 45.473 45.473 45.937 -0.464 RESID 382 (G): H 8.639 8.639 8.706 -0.067 RESID 383 (Q): N 119.903 119.903 117.770 2.133 RESID 383 (Q): HA 5.000 5.000 4.699 0.301 RESID 383 (Q): C 172.730 172.730 173.575 -0.845 RESID 383 (Q): CA 52.691 52.691 52.716 -0.025 RESID 383 (Q): CB 30.711 30.711 30.199 0.512 RESID 383 (Q): H 7.697 7.697 7.325 0.372 RESID 384 (P): HA 4.614 4.614 4.433 0.181 RESID 384 (P): C 175.576 175.576 175.113 0.463 RESID 384 (P): CA 64.002 64.002 63.286 0.716 RESID 384 (P): CB 32.545 32.545 32.097 0.448 RESID 385 (W): N 126.621 126.621 123.963 2.658 RESID 385 (W): HA 4.511 4.511 4.748 -0.237 RESID 385 (W): C 172.096 172.096 173.691 -1.595 RESID 385 (W): CA 56.082 56.082 56.021 0.061 RESID 385 (W): CB 34.174 34.174 32.650 1.524 RESID 385 (W): H 8.063 8.063 7.631 0.432 RESID 386 (Y): N 124.129 124.129 122.895 1.234 RESID 386 (Y): HA 5.218 5.218 4.281 0.937 RESID 386 (Y): C 173.544 173.544 174.119 -0.575 RESID 386 (Y): CA 56.769 56.769 56.317 0.452 RESID 386 (Y): CB 40.433 40.433 36.920 3.513 RESID 386 (Y): H 7.954 7.954 7.649 0.305 RESID 387 (V): N 121.167 121.167 121.146 0.021 RESID 387 (V): HA 3.863 3.863 4.593 -0.730 RESID 387 (V): C 172.675 172.675 174.519 -1.844 RESID 387 (V): CA 61.257 61.257 60.279 0.978 RESID 387 (V): CB 34.133 34.133 34.033 0.100 RESID 387 (V): H 8.409 8.409 7.070 1.339 RESID 388 (L): N 127.479 127.479 122.638 4.841 RESID 388 (L): HA 5.423 5.423 4.993 0.430 RESID 388 (L): CA 53.496 53.496 53.644 -0.148 RESID 388 (L): CB 44.755 44.755 45.200 -0.445 RESID 388 (L): H 8.200 8.200 8.249 -0.049 RESID 389 (V): N 120.778 120.778 115.163 5.615 RESID 389 (V): HA 5.840 5.840 4.955 0.885 RESID 389 (V): C 174.934 174.934 175.111 -0.177 RESID 389 (V): CA 57.827 57.827 60.217 -2.390 RESID 389 (V): CB 33.693 33.693 34.334 -0.641 RESID 389 (V): H 9.314 9.314 8.457 0.857 RESID 390 (S): N 113.588 113.588 119.643 -6.055 RESID 390 (S): HA 4.850 4.850 4.662 0.188 RESID 390 (S): C 174.691 174.691 176.297 -1.606 RESID 390 (S): CA 58.213 58.213 58.186 0.027 RESID 390 (S): CB 66.007 66.007 64.281 1.726 RESID 390 (S): H 8.803 8.803 8.749 0.054 RESID 391 (G): N 115.161 115.161 108.256 6.905 RESID 391 (G): C 172.208 172.208 173.576 -1.368 RESID 391 (G): CA 44.325 44.325 45.993 -1.668 RESID 391 (G): H 8.436 8.436 8.713 -0.277 RESID 392 (V): N 117.033 117.033 115.572 1.461 RESID 392 (V): HA 4.480 4.480 4.350 0.130 RESID 392 (V): C 174.635 174.635 173.982 0.653 RESID 392 (V): CA 62.203 62.203 60.136 2.067 RESID 392 (V): CB 34.237 34.237 34.257 -0.020 RESID 392 (V): H 7.188 7.188 7.362 -0.174 RESID 393 (Y): N 124.867 124.867 121.825 3.042 RESID 393 (Y): HA 4.801 4.801 4.792 0.009 RESID 393 (Y): C 175.550 175.550 175.797 -0.247 RESID 393 (Y): CA 56.285 56.285 57.354 -1.069 RESID 393 (Y): CB 42.543 42.543 40.405 2.138 RESID 393 (Y): H 9.517 9.517 8.129 1.388 RESID 394 (A): N 124.217 124.217 128.240 -4.023 RESID 394 (A): HA 2.771 2.771 4.116 -1.345 RESID 394 (A): C 175.911 175.911 177.088 -1.177 RESID 394 (A): CA 53.257 53.257 53.802 -0.545 RESID 394 (A): CB 19.021 19.021 19.513 -0.492 RESID 394 (A): H 8.984 8.984 8.621 0.363 RESID 395 (S): N 106.325 106.325 111.762 -5.437 RESID 395 (S): HA 4.769 4.769 4.782 -0.013 RESID 395 (S): C 173.686 173.686 174.367 -0.681 RESID 395 (S): CA 56.031 56.031 56.820 -0.789 RESID 395 (S): CB 66.773 66.773 65.540 1.233 RESID 395 (S): H 7.251 7.251 7.526 -0.275 RESID 396 (K): N 123.531 123.531 122.258 1.273 RESID 396 (K): HA 2.894 2.894 3.434 -0.540 RESID 396 (K): C 178.040 178.040 177.416 0.624 RESID 396 (K): CA 59.543 59.543 58.443 1.100 RESID 396 (K): CB 31.636 31.636 31.755 -0.119 RESID 396 (K): H 8.742 8.742 8.611 0.131 RESID 397 (E): N 118.740 118.740 117.679 1.061 RESID 397 (E): HA 3.814 3.814 3.909 -0.095 RESID 397 (E): C 179.136 179.136 178.707 0.429 RESID 397 (E): CA 60.077 60.077 59.321 0.756 RESID 397 (E): CB 28.748 28.748 28.976 -0.228 RESID 397 (E): H 8.529 8.529 8.450 0.079 RESID 398 (E): N 119.987 119.987 119.069 0.918 RESID 398 (E): HA 3.835 3.835 3.961 -0.126 RESID 398 (E): C 178.564 178.564 178.501 0.063 RESID 398 (E): CA 59.362 59.362 58.628 0.734 RESID 398 (E): CB 30.431 30.431 28.789 1.642 RESID 398 (E): H 7.804 7.804 8.388 -0.584 RESID 399 (A): N 122.630 122.630 121.631 0.999 RESID 399 (A): HA 2.588 2.588 3.037 -0.449 RESID 399 (A): C 177.764 177.764 178.771 -1.007 RESID 399 (A): CA 54.361 54.361 54.434 -0.072 RESID 399 (A): CB 17.665 17.665 17.834 -0.169 RESID 399 (A): H 7.294 7.294 7.224 0.070 RESID 400 (K): N 115.403 115.403 118.645 -3.242 RESID 400 (K): HA 3.770 3.770 3.947 -0.177 RESID 400 (K): C 180.700 180.700 179.212 1.488 RESID 400 (K): CA 59.542 59.542 59.142 0.400 RESID 400 (K): CB 31.833 31.833 32.305 -0.472 RESID 400 (K): H 8.001 8.001 7.895 0.106 RESID 401 (K): N 119.756 119.756 118.461 1.295 RESID 401 (K): HA 3.969 3.969 4.043 -0.074 RESID 401 (K): C 178.347 178.347 178.682 -0.335 RESID 401 (K): CA 58.976 58.976 58.669 0.307 RESID 401 (K): CB 32.298 32.298 31.793 0.505 RESID 401 (K): H 7.788 7.788 7.467 0.321 RESID 402 (A): N 120.725 120.725 122.371 -1.646 RESID 402 (A): HA 4.143 4.143 3.998 0.145 RESID 402 (A): C 180.118 180.118 179.167 0.951 RESID 402 (A): CA 53.772 53.772 55.128 -1.356 RESID 402 (A): CB 18.469 18.469 17.943 0.526 RESID 402 (A): H 7.334 7.334 7.606 -0.272 RESID 403 (V): N 120.431 120.431 117.317 3.114 RESID 403 (V): HA 3.362 3.362 3.648 -0.286 RESID 403 (V): C 177.205 177.205 177.940 -0.735 RESID 403 (V): CA 66.728 66.728 65.621 1.107 RESID 403 (V): CB 31.733 31.733 31.525 0.208 RESID 403 (V): H 7.480 7.480 7.569 -0.089 RESID 404 (S): N 110.126 110.126 112.770 -2.644 RESID 404 (S): HA 4.143 4.143 4.196 -0.053 RESID 404 (S): C 174.813 174.813 175.767 -0.954 RESID 404 (S): CA 60.751 60.751 60.999 -0.248 RESID 404 (S): CB 63.287 63.287 63.034 0.253 RESID 404 (S): H 7.326 7.326 7.825 -0.499 RESID 405 (T): N 110.438 110.438 114.027 -3.589 RESID 405 (T): HA 4.461 4.461 4.052 0.409 RESID 405 (T): C 175.081 175.081 175.575 -0.494 RESID 405 (T): CA 61.761 61.761 64.183 -2.422 RESID 405 (T): CB 69.795 69.795 69.070 0.725 RESID 405 (T): H 7.634 7.634 7.630 0.004 RESID 406 (L): N 123.244 123.244 123.351 -0.107 RESID 406 (L): HA 4.640 4.640 4.180 0.460 RESID 406 (L): C 174.599 174.599 176.027 -1.428 RESID 406 (L): CA 53.295 53.295 54.497 -1.202 RESID 406 (L): CB 40.709 40.709 40.897 -0.188 RESID 406 (L): H 7.478 7.478 7.553 -0.075 RESID 407 (P): HA 4.493 4.493 4.521 -0.028 RESID 407 (P): C 177.743 177.743 177.317 0.426 RESID 407 (P): CA 63.144 63.144 62.304 0.840 RESID 407 (P): CB 32.921 32.921 32.476 0.445 RESID 408 (A): N 128.809 128.809 121.700 7.109 RESID 408 (A): HA 3.946 3.946 4.031 -0.085 RESID 408 (A): C 180.517 180.517 179.457 1.060 RESID 408 (A): CA 56.505 56.505 55.486 1.019 RESID 408 (A): CB 18.345 18.345 18.239 0.106 RESID 408 (A): H 9.168 9.168 8.539 0.629 RESID 409 (D): N 116.520 116.520 119.070 -2.550 RESID 409 (D): HA 4.462 4.462 4.430 0.032 RESID 409 (D): C 178.081 178.081 177.744 0.337 RESID 409 (D): CA 56.935 56.935 57.235 -0.300 RESID 409 (D): CB 40.359 40.359 40.182 0.177 RESID 409 (D): H 9.359 9.359 8.687 0.672 RESID 410 (V): N 117.452 117.452 118.478 -1.026 RESID 410 (V): HA 4.089 4.089 4.011 0.078 RESID 410 (V): C 178.675 178.675 178.169 0.506 RESID 410 (V): CA 64.875 64.875 65.700 -0.825 RESID 410 (V): CB 31.285 31.285 31.838 -0.553 RESID 410 (V): H 7.355 7.355 7.883 -0.528 RESID 411 (Q): N 119.387 119.387 119.428 -0.041 RESID 411 (Q): HA 3.644 3.644 3.939 -0.295 RESID 411 (Q): C 179.168 179.168 178.751 0.417 RESID 411 (Q): CA 60.712 60.712 58.592 2.120 RESID 411 (Q): CB 28.510 28.510 28.386 0.124 RESID 411 (Q): H 8.271 8.271 8.443 -0.172 RESID 412 (A): N 118.634 118.634 123.827 -5.193 RESID 412 (A): HA 4.265 4.265 4.066 0.199 RESID 412 (A): C 177.949 177.949 178.831 -0.882 RESID 412 (A): CA 53.941 53.941 54.787 -0.846 RESID 412 (A): CB 18.327 18.327 18.294 0.033 RESID 412 (A): H 7.794 7.794 8.098 -0.304 RESID 413 (K): N 115.842 115.842 114.897 0.945 RESID 413 (K): HA 4.332 4.332 4.233 0.099 RESID 413 (K): C 175.829 175.829 176.062 -0.233 RESID 413 (K): CA 55.370 55.370 56.004 -0.634 RESID 413 (K): CB 31.484 31.484 32.902 -1.418 RESID 413 (K): H 7.398 7.398 7.791 -0.393 RESID 414 (N): N 113.776 113.776 119.103 -5.327 RESID 414 (N): HA 4.536 4.536 4.675 -0.139 RESID 414 (N): C 171.075 171.075 173.325 -2.250 RESID 414 (N): CA 54.063 54.063 52.989 1.074 RESID 414 (N): CB 37.081 37.081 38.039 -0.958 RESID 414 (N): H 8.178 8.178 7.887 0.291 RESID 415 (P): HA 5.002 5.002 4.603 0.399 RESID 415 (P): C 175.682 175.682 176.058 -0.376 RESID 415 (P): CA 63.490 63.490 63.730 -0.240 RESID 415 (P): CB 33.585 33.585 32.355 1.230 RESID 416 (W): N 117.925 117.925 116.099 1.826 RESID 416 (W): HA 5.017 5.017 4.868 0.149 RESID 416 (W): C 173.607 173.607 174.394 -0.787 RESID 416 (W): CA 53.995 53.995 54.509 -0.514 RESID 416 (W): CB 31.507 31.507 30.453 1.054 RESID 416 (W): H 7.921 7.921 7.812 0.109 RESID 417 (A): N 123.924 123.924 124.034 -0.110 RESID 417 (A): HA 4.755 4.755 4.244 0.511 RESID 417 (A): C 174.171 174.171 176.863 -2.692 RESID 417 (A): CA 51.637 51.637 52.050 -0.413 RESID 417 (A): CB 19.468 19.468 18.999 0.469 RESID 417 (A): H 8.878 8.878 8.434 0.444 RESID 418 (K): N 129.441 129.441 127.842 1.599 RESID 418 (K): HA 5.021 5.021 4.506 0.515 RESID 418 (K): C 173.451 173.451 173.969 -0.518 RESID 418 (K): CA 52.564 52.564 52.661 -0.097 RESID 418 (K): CB 36.983 36.983 32.975 4.008 RESID 418 (K): H 9.235 9.235 7.616 1.619 RESID 419 (P): HA 3.764 3.764 4.033 -0.269 RESID 419 (P): C 178.893 178.893 177.589 1.304 RESID 419 (P): CA 62.895 62.895 62.653 0.242 RESID 419 (P): CB 32.720 32.720 32.255 0.465 RESID 420 (L): N 126.746 126.746 120.720 6.026 RESID 420 (L): HA 3.803 3.803 4.128 -0.325 RESID 420 (L): C 179.040 179.040 178.571 0.469 RESID 420 (L): CA 57.368 57.368 55.586 1.782 RESID 420 (L): CB 39.941 39.941 40.656 -0.715 RESID 420 (L): H 9.179 9.179 8.623 0.556 RESID 421 (R): N 118.262 118.262 118.894 -0.632 RESID 421 (R): HA 4.059 4.059 3.847 0.212 RESID 421 (R): C 178.140 178.140 177.605 0.535 RESID 421 (R): CA 59.093 59.093 58.916 0.177 RESID 421 (R): CB 29.956 29.956 29.481 0.475 RESID 421 (R): H 8.014 8.014 8.396 -0.382 RESID 422 (Q): N 116.539 116.539 116.257 0.282 RESID 422 (Q): HA 4.210 4.210 4.248 -0.038 RESID 422 (Q): C 177.594 177.594 178.419 -0.825 RESID 422 (Q): CA 57.733 57.733 57.793 -0.060 RESID 422 (Q): CB 29.178 29.178 29.096 0.082 RESID 422 (Q): H 7.258 7.258 7.719 -0.461 RESID 423 (V): N 119.665 119.665 119.727 -0.062 RESID 423 (V): HA 3.548 3.548 3.695 -0.147 RESID 423 (V): C 177.040 177.040 178.498 -1.458 RESID 423 (V): CA 65.447 65.447 65.551 -0.104 RESID 423 (V): CB 32.553 32.553 30.527 2.026 RESID 423 (V): H 7.090 7.090 8.214 -1.124 RESID 424 (Q): N 115.032 115.032 118.780 -3.748 RESID 424 (Q): HA 3.565 3.565 4.035 -0.470 RESID 424 (Q): C 177.994 177.994 177.297 0.697 RESID 424 (Q): CA 58.883 58.883 57.886 0.997 RESID 424 (Q): CB 27.060 27.060 28.037 -0.977 RESID 424 (Q): H 8.553 8.553 8.103 0.450 RESID 425 (A): N 120.742 120.742 122.477 -1.735 RESID 425 (A): HA 4.158 4.158 4.097 0.061 RESID 425 (A): C 178.545 178.545 178.512 0.033 RESID 425 (A): CA 54.275 54.275 54.571 -0.296 RESID 425 (A): CB 18.322 18.322 18.930 -0.608 RESID 425 (A): H 7.366 7.366 8.273 -0.907 RESID 426 (D): N 117.066 117.066 117.972 -0.906 RESID 426 (D): HA 4.708 4.708 4.543 0.165 RESID 426 (D): C 176.876 176.876 176.930 -0.054 RESID 426 (D): CA 55.223 55.223 55.376 -0.152 RESID 426 (D): CB 42.500 42.500 41.316 1.184 RESID 426 (D): H 7.628 7.628 7.874 -0.246 RESID 427 (L): N 119.853 119.853 121.523 -1.670 RESID 427 (L): HA 4.299 4.299 3.981 0.318 RESID 427 (L): C 176.118 176.118 176.469 -0.351 RESID 427 (L): CA 54.986 54.986 55.636 -0.650 RESID 427 (L): CB 42.078 42.078 41.693 0.385 RESID 427 (L): H 7.242 7.242 7.354 -0.112 N HA C CA CB H RESID 325 (G): 0.787 ----- -0.575 -0.168 ----- 0.413 RESID 326 (S): -2.865 -0.059 0.282 -0.294 -0.189 -0.253 RESID 332 (H): ----- 0.268 -1.911 -1.436 0.231 ----- RESID 333 (G): 1.766 ----- 0.357 -0.194 ----- 0.048 RESID 334 (S): -0.650 0.640 0.564 -0.894 1.439 0.697 RESID 335 (N): 3.955 0.283 1.368 -0.311 1.468 -0.012 RESID 336 (N): 1.791 0.183 0.802 -0.555 0.176 0.150 RESID 337 (N): -2.163 -0.108 1.612 1.378 -0.074 0.204 RESID 338 (G): -0.091 ----- -0.165 2.131 ----- 0.141 RESID 339 (S): -1.100 -0.130 -0.489 0.179 0.059 -0.572 RESID 340 (L): -0.323 0.145 0.332 -0.167 1.359 -0.257 RESID 341 (K): -0.867 -0.065 -1.098 0.357 1.131 0.320 RESID 342 (S): -5.264 -0.097 -0.461 0.673 0.726 -0.471 RESID 343 (A): 0.175 -0.144 -1.240 0.728 -0.594 -1.164 RESID 344 (P): ----- -0.185 1.253 0.185 0.840 ----- RESID 345 (S): -1.009 -0.416 -1.253 1.217 0.179 0.337 RESID 346 (S): -4.854 0.060 -0.029 -1.276 0.936 -0.349 RESID 347 (H): 3.196 0.352 -1.349 -1.913 1.323 0.212 RESID 348 (Y): 4.362 0.307 0.115 -0.039 1.374 1.346 RESID 349 (T): -0.877 -0.033 0.351 -1.400 -0.074 0.409 RESID 350 (L): 1.845 0.044 1.298 0.003 -1.021 -0.066 RESID 351 (Q): 2.843 -0.429 0.430 1.623 -3.786 0.342 RESID 352 (L): 5.455 -0.545 1.261 1.986 -0.242 0.545 RESID 353 (S): -8.370 -0.298 -1.550 -0.349 -0.681 -0.509 RESID 354 (S): -5.293 0.831 -0.007 0.154 -0.206 -0.179 RESID 355 (S): -1.669 0.023 -0.239 -0.513 0.541 1.768 RESID 356 (S): 0.421 -0.719 1.032 0.128 1.048 -0.291 RESID 357 (N): 2.602 -0.107 -1.600 -0.922 0.691 0.266 RESID 358 (Y): 1.215 -0.943 0.138 -0.823 -1.057 -0.831 RESID 359 (D): 0.669 -0.172 1.587 0.178 0.250 -0.712 RESID 360 (N): 1.199 -0.232 -0.079 -0.250 -0.702 0.095 RESID 361 (L): 0.458 -0.050 -0.424 -0.886 0.742 -0.578 RESID 362 (N): -0.408 -0.200 -1.015 -0.081 1.095 0.323 RESID 363 (G): -1.213 ----- 1.460 0.188 ----- -0.335 RESID 364 (W): 2.028 -0.290 -0.164 1.837 -2.555 0.182 RESID 365 (A): -2.228 -0.319 -0.326 -0.222 -0.824 -1.315 RESID 366 (K): -1.160 0.063 1.738 0.405 0.313 -0.093 RESID 367 (K): 3.361 -0.092 -0.355 0.383 -0.153 0.365 RESID 368 (E): -0.276 -0.083 -1.822 -1.517 -1.251 0.073 RESID 369 (N): -1.010 0.024 0.281 0.207 -0.126 0.230 RESID 370 (L): -2.844 0.105 0.225 -0.375 0.678 0.211 RESID 371 (K): -3.748 0.117 -0.147 -0.622 1.175 0.179 RESID 372 (N): -0.586 0.096 -0.169 -0.242 -0.687 0.045 RESID 373 (Y): -1.957 0.371 -0.338 -0.737 -0.423 0.022 RESID 374 (V): 1.759 -0.125 -0.332 0.341 2.126 0.364 RESID 375 (V): -0.591 1.148 -0.207 -1.859 0.975 0.153 RESID 376 (Y): 0.095 0.308 -1.501 -0.509 1.183 0.680 RESID 377 (E): 2.110 1.242 -0.517 0.082 2.034 0.187 RESID 378 (T): 9.683 0.300 0.500 -2.175 0.979 1.506 RESID 379 (T): 3.321 0.535 0.360 0.168 1.063 0.224 RESID 380 (R): -0.731 -0.137 1.087 -1.259 1.577 0.655 RESID 381 (N): ----- -0.283 -0.341 0.834 -1.172 ----- RESID 382 (G): -4.743 ----- -0.224 -0.464 ----- -0.067 RESID 383 (Q): 2.133 0.301 -0.845 -0.025 0.512 0.372 RESID 384 (P): ----- 0.181 0.463 0.716 0.448 ----- RESID 385 (W): 2.658 -0.237 -1.595 0.061 1.524 0.432 RESID 386 (Y): 1.234 0.937 -0.575 0.452 3.513 0.305 RESID 387 (V): 0.021 -0.730 -1.844 0.978 0.100 1.339 RESID 388 (L): 4.841 0.430 ----- -0.148 -0.445 -0.049 RESID 389 (V): 5.615 0.885 -0.177 -2.390 -0.641 0.857 RESID 390 (S): -6.055 0.188 -1.606 0.027 1.726 0.054 RESID 391 (G): 6.905 ----- -1.368 -1.668 ----- -0.277 RESID 392 (V): 1.461 0.130 0.653 2.067 -0.020 -0.174 RESID 393 (Y): 3.042 0.009 -0.247 -1.069 2.138 1.388 RESID 394 (A): -4.023 -1.345 -1.177 -0.545 -0.492 0.363 RESID 395 (S): -5.437 -0.013 -0.681 -0.789 1.233 -0.275 RESID 396 (K): 1.273 -0.540 0.624 1.100 -0.119 0.131 RESID 397 (E): 1.061 -0.095 0.429 0.756 -0.228 0.079 RESID 398 (E): 0.918 -0.126 0.063 0.734 1.642 -0.584 RESID 399 (A): 0.999 -0.449 -1.007 -0.072 -0.169 0.070 RESID 400 (K): -3.242 -0.177 1.488 0.400 -0.472 0.106 RESID 401 (K): 1.295 -0.074 -0.335 0.307 0.505 0.321 RESID 402 (A): -1.646 0.145 0.951 -1.356 0.526 -0.272 RESID 403 (V): 3.114 -0.286 -0.735 1.107 0.208 -0.089 RESID 404 (S): -2.644 -0.053 -0.954 -0.248 0.253 -0.499 RESID 405 (T): -3.589 0.409 -0.494 -2.422 0.725 0.004 RESID 406 (L): -0.107 0.460 -1.428 -1.202 -0.188 -0.075 RESID 407 (P): ----- -0.028 0.426 0.840 0.445 ----- RESID 408 (A): 7.109 -0.085 1.060 1.019 0.106 0.629 RESID 409 (D): -2.550 0.032 0.337 -0.300 0.177 0.672 RESID 410 (V): -1.026 0.078 0.506 -0.825 -0.553 -0.528 RESID 411 (Q): -0.041 -0.295 0.417 2.120 0.124 -0.172 RESID 412 (A): -5.193 0.199 -0.882 -0.846 0.033 -0.304 RESID 413 (K): 0.945 0.099 -0.233 -0.634 -1.418 -0.393 RESID 414 (N): -5.327 -0.139 -2.250 1.074 -0.958 0.291 RESID 415 (P): ----- 0.399 -0.376 -0.240 1.230 ----- RESID 416 (W): 1.826 0.149 -0.787 -0.514 1.054 0.109 RESID 417 (A): -0.110 0.511 -2.692 -0.413 0.469 0.444 RESID 418 (K): 1.599 0.515 -0.518 -0.097 4.008 1.619 RESID 419 (P): ----- -0.269 1.304 0.242 0.465 ----- RESID 420 (L): 6.026 -0.325 0.469 1.782 -0.715 0.556 RESID 421 (R): -0.632 0.212 0.535 0.177 0.475 -0.382 RESID 422 (Q): 0.282 -0.038 -0.825 -0.060 0.082 -0.461 RESID 423 (V): -0.062 -0.147 -1.458 -0.104 2.026 -1.124 RESID 424 (Q): -3.748 -0.470 0.697 0.997 -0.977 0.450 RESID 425 (A): -1.735 0.061 0.033 -0.296 -0.608 -0.907 RESID 426 (D): -0.906 0.165 -0.054 -0.152 1.184 -0.246 RESID 427 (L): -1.670 0.318 -0.351 -0.650 0.385 -0.112 DATA CS_STAT_INFO N RMS: 3.123 ppm Count: 92 Average Difference: -0.043 +/- 3.139 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 105 Average Difference: -0.039 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 98 Average Difference: 0.149 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 0.965 ppm Count: 99 Average Difference: 0.066 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 93 Average Difference: -0.328 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 92 Average Difference: -0.085 +/- 0.567 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 123.843 -1.960 RESID 324 (R): HA 4.344 4.344 4.354 -0.010 RESID 324 (R): C 176.887 176.887 175.893 0.994 RESID 324 (R): CA 56.505 56.505 55.860 0.645 RESID 324 (R): CB 30.734 30.734 29.634 1.100 RESID 324 (R): H 8.373 8.373 8.374 -0.001 RESID 325 (G): N 111.231 111.231 113.304 -2.073 RESID 325 (G): C 174.037 174.037 173.844 0.193 RESID 325 (G): CA 45.228 45.228 45.302 -0.074 RESID 325 (G): H 8.683 8.683 8.638 0.045 RESID 326 (S): N 115.541 115.541 119.957 -4.416 RESID 326 (S): HA 4.377 4.377 4.262 0.115 RESID 326 (S): C 174.454 174.454 172.669 1.785 RESID 326 (S): CA 58.315 58.315 58.007 0.308 RESID 326 (S): CB 63.902 63.902 63.919 -0.017 RESID 326 (S): H 8.237 8.237 7.920 0.317 RESID 332 (H): HA 4.580 4.580 4.418 0.162 RESID 332 (H): C 175.292 175.292 175.660 -0.368 RESID 332 (H): CA 55.946 55.946 55.880 0.066 RESID 332 (H): CB 30.123 30.123 29.614 0.509 RESID 333 (G): N 110.527 110.527 110.898 -0.371 RESID 333 (G): C 174.126 174.126 174.512 -0.386 RESID 333 (G): CA 45.327 45.327 45.349 -0.021 RESID 333 (G): H 8.540 8.540 7.757 0.783 RESID 334 (S): N 115.752 115.752 120.407 -4.655 RESID 334 (S): HA 4.436 4.436 4.223 0.213 RESID 334 (S): C 174.538 174.538 175.043 -0.505 RESID 334 (S): CA 58.486 58.486 59.310 -0.824 RESID 334 (S): CB 63.927 63.927 62.200 1.727 RESID 334 (S): H 8.356 8.356 8.235 0.121 RESID 335 (N): N 120.410 120.410 122.616 -2.206 RESID 335 (N): HA 4.729 4.729 4.564 0.165 RESID 335 (N): C 175.116 175.116 175.108 0.008 RESID 335 (N): CA 53.386 53.386 53.276 0.110 RESID 335 (N): CB 38.668 38.668 39.141 -0.473 RESID 335 (N): H 8.575 8.575 8.072 0.503 RESID 336 (N): N 119.094 119.094 116.519 2.575 RESID 336 (N): HA 4.729 4.729 4.542 0.187 RESID 336 (N): C 175.395 175.395 174.888 0.507 RESID 336 (N): CA 53.385 53.385 53.274 0.111 RESID 336 (N): CB 38.669 38.669 38.880 -0.212 RESID 336 (N): H 8.447 8.447 8.584 -0.137 RESID 337 (N): N 118.915 118.915 118.351 0.564 RESID 337 (N): HA 4.534 4.534 4.571 -0.037 RESID 337 (N): C 176.390 176.390 175.588 0.802 RESID 337 (N): CA 53.991 53.991 52.880 1.111 RESID 337 (N): CB 38.621 38.621 37.276 1.345 RESID 337 (N): H 8.446 8.446 8.783 -0.337 RESID 338 (G): N 108.851 108.851 109.409 -0.558 RESID 338 (G): C 175.459 175.459 175.488 -0.029 RESID 338 (G): CA 46.752 46.752 44.201 2.551 RESID 338 (G): H 8.454 8.454 8.120 0.334 RESID 339 (S): N 116.218 116.218 115.758 0.460 RESID 339 (S): HA 4.229 4.229 4.318 -0.089 RESID 339 (S): C 175.869 175.869 176.740 -0.871 RESID 339 (S): CA 59.759 59.759 60.264 -0.505 RESID 339 (S): CB 62.973 62.973 62.928 0.045 RESID 339 (S): H 8.170 8.170 8.423 -0.253 RESID 340 (L): N 121.515 121.515 119.771 1.744 RESID 340 (L): HA 4.002 4.002 4.008 -0.006 RESID 340 (L): C 178.399 178.399 177.839 0.560 RESID 340 (L): CA 57.151 57.151 56.965 0.186 RESID 340 (L): CB 42.076 42.076 40.719 1.357 RESID 340 (L): H 7.790 7.790 8.403 -0.613 RESID 341 (K): N 117.145 117.145 116.643 0.502 RESID 341 (K): HA 3.808 3.808 4.077 -0.269 RESID 341 (K): C 176.960 176.960 177.875 -0.915 RESID 341 (K): CA 59.192 59.192 57.955 1.237 RESID 341 (K): CB 32.793 32.793 32.093 0.701 RESID 341 (K): H 7.893 7.893 7.652 0.241 RESID 342 (S): N 110.377 110.377 118.111 -7.734 RESID 342 (S): HA 4.369 4.369 4.389 -0.020 RESID 342 (S): C 173.735 173.735 173.138 0.597 RESID 342 (S): CA 58.141 58.141 58.908 -0.767 RESID 342 (S): CB 63.900 63.900 61.155 2.745 RESID 342 (S): H 7.546 7.546 8.488 -0.942 RESID 343 (A): N 125.662 125.662 123.762 1.900 RESID 343 (A): HA 4.362 4.362 4.665 -0.303 RESID 343 (A): C 174.051 174.051 174.668 -0.617 RESID 343 (A): CA 50.572 50.572 50.025 0.547 RESID 343 (A): CB 18.134 18.134 20.140 -2.006 RESID 343 (A): H 6.852 6.852 7.699 -0.847 RESID 344 (P): HA 4.238 4.238 4.517 -0.279 RESID 344 (P): C 178.184 178.184 176.153 2.031 RESID 344 (P): CA 63.082 63.082 62.889 0.193 RESID 344 (P): CB 31.604 31.604 30.702 0.902 RESID 345 (S): N 118.662 118.662 118.855 -0.193 RESID 345 (S): HA 3.825 3.825 4.224 -0.399 RESID 345 (S): C 174.231 174.231 175.799 -1.568 RESID 345 (S): CA 60.892 60.892 59.086 1.806 RESID 345 (S): CB 63.223 63.223 63.485 -0.262 RESID 345 (S): H 8.566 8.566 8.255 0.311 RESID 346 (S): N 111.938 111.938 117.663 -5.725 RESID 346 (S): HA 4.383 4.383 4.195 0.188 RESID 346 (S): C 175.152 175.152 174.603 0.549 RESID 346 (S): CA 58.247 58.247 60.699 -2.452 RESID 346 (S): CB 63.958 63.958 62.987 0.971 RESID 346 (S): H 7.675 7.675 8.602 -0.927 RESID 347 (H): N 122.882 122.882 118.320 4.562 RESID 347 (H): HA 4.850 4.850 4.860 -0.010 RESID 347 (H): C 173.574 173.574 175.520 -1.946 RESID 347 (H): CA 56.075 56.075 57.353 -1.278 RESID 347 (H): CB 31.848 31.848 30.194 1.654 RESID 347 (H): H 7.628 7.628 7.951 -0.323 RESID 348 (Y): N 117.921 117.921 121.108 -3.187 RESID 348 (Y): HA 4.989 4.989 4.617 0.372 RESID 348 (Y): C 174.086 174.086 175.265 -1.179 RESID 348 (Y): CA 58.187 58.187 57.981 0.206 RESID 348 (Y): CB 43.834 43.834 41.756 2.078 RESID 348 (Y): H 9.606 9.606 8.407 1.199 RESID 349 (T): N 115.914 115.914 114.791 1.123 RESID 349 (T): HA 5.027 5.027 4.715 0.312 RESID 349 (T): C 172.904 172.904 173.304 -0.400 RESID 349 (T): CA 58.835 58.835 61.914 -3.079 RESID 349 (T): CB 70.587 70.587 70.099 0.488 RESID 349 (T): H 8.974 8.974 8.450 0.524 RESID 350 (L): N 123.392 123.392 125.877 -2.485 RESID 350 (L): HA 4.989 4.989 4.370 0.619 RESID 350 (L): C 176.111 176.111 176.712 -0.601 RESID 350 (L): CA 53.098 53.098 55.352 -2.254 RESID 350 (L): CB 44.870 44.870 42.854 2.016 RESID 350 (L): H 8.249 8.249 8.560 -0.311 RESID 351 (Q): N 122.797 122.797 116.203 6.594 RESID 351 (Q): HA 4.553 4.553 4.602 -0.049 RESID 351 (Q): C 175.435 175.435 176.078 -0.643 RESID 351 (Q): CA 55.943 55.943 54.545 1.398 RESID 351 (Q): CB 27.231 27.231 31.218 -3.987 RESID 351 (Q): H 8.915 8.915 7.990 0.925 RESID 352 (L): N 125.239 125.239 126.967 -1.728 RESID 352 (L): HA 4.367 4.367 4.425 -0.058 RESID 352 (L): C 177.250 177.250 176.263 0.987 RESID 352 (L): CA 56.101 56.101 56.882 -0.781 RESID 352 (L): CB 43.100 43.100 42.900 0.200 RESID 352 (L): H 8.920 8.920 8.348 0.572 RESID 353 (S): N 106.816 106.816 108.043 -1.227 RESID 353 (S): HA 4.493 4.493 4.497 -0.004 RESID 353 (S): C 171.831 171.831 172.338 -0.507 RESID 353 (S): CA 57.160 57.160 57.745 -0.585 RESID 353 (S): CB 64.360 64.360 64.086 0.274 RESID 353 (S): H 7.548 7.548 8.009 -0.461 RESID 354 (S): N 113.518 113.518 114.920 -1.402 RESID 354 (S): HA 5.026 5.026 4.308 0.719 RESID 354 (S): C 172.512 172.512 171.575 0.937 RESID 354 (S): CA 57.285 57.285 57.418 -0.133 RESID 354 (S): CB 65.347 65.347 63.842 1.505 RESID 354 (S): H 8.127 8.127 8.204 -0.077 RESID 355 (S): N 114.624 114.624 115.616 -0.992 RESID 355 (S): HA 4.106 4.106 4.240 -0.134 RESID 355 (S): C 171.639 171.639 171.792 -0.153 RESID 355 (S): CA 57.276 57.276 57.730 -0.453 RESID 355 (S): CB 64.539 64.539 64.643 -0.104 RESID 355 (S): H 8.616 8.616 6.488 2.128 RESID 356 (S): N 116.467 116.467 115.906 0.561 RESID 356 (S): HA 4.241 4.241 4.929 -0.688 RESID 356 (S): C 173.820 173.820 173.015 0.805 RESID 356 (S): CA 59.074 59.074 58.420 0.654 RESID 356 (S): CB 63.741 63.741 63.704 0.037 RESID 356 (S): H 8.132 8.132 8.392 -0.260 RESID 357 (N): N 122.206 122.206 119.140 3.066 RESID 357 (N): HA 4.921 4.921 5.123 -0.202 RESID 357 (N): C 172.965 172.965 174.590 -1.625 RESID 357 (N): CA 52.447 52.447 53.540 -1.093 RESID 357 (N): CB 40.925 40.925 41.783 -0.858 RESID 357 (N): H 8.511 8.511 8.214 0.297 RESID 358 (Y): N 127.519 127.519 126.229 1.290 RESID 358 (Y): HA 2.972 2.972 3.907 -0.935 RESID 358 (Y): C 176.522 176.522 176.065 0.457 RESID 358 (Y): CA 61.969 61.969 62.022 -0.053 RESID 358 (Y): CB 37.711 37.711 38.453 -0.742 RESID 358 (Y): H 8.002 8.002 8.959 -0.957 RESID 359 (D): N 118.658 118.658 118.289 0.369 RESID 359 (D): HA 4.144 4.144 4.363 -0.219 RESID 359 (D): C 179.804 179.804 178.670 1.134 RESID 359 (D): CA 57.503 57.503 58.186 -0.683 RESID 359 (D): CB 40.178 40.178 39.912 0.266 RESID 359 (D): H 8.033 8.033 8.978 -0.945 RESID 360 (N): N 119.802 119.802 118.131 1.671 RESID 360 (N): HA 4.303 4.303 4.519 -0.216 RESID 360 (N): C 177.720 177.720 177.376 0.344 RESID 360 (N): CA 55.450 55.450 56.014 -0.564 RESID 360 (N): CB 37.763 37.763 38.506 -0.743 RESID 360 (N): H 8.380 8.380 8.248 0.132 RESID 361 (L): N 121.625 121.625 121.186 0.439 RESID 361 (L): HA 4.097 4.097 4.110 -0.013 RESID 361 (L): C 177.738 177.738 177.810 -0.072 RESID 361 (L): CA 57.565 57.565 58.497 -0.932 RESID 361 (L): CB 42.728 42.728 41.939 0.789 RESID 361 (L): H 7.243 7.243 8.065 -0.822 RESID 362 (N): N 116.601 116.601 117.528 -0.927 RESID 362 (N): HA 4.145 4.145 4.188 -0.043 RESID 362 (N): C 177.253 177.253 177.502 -0.249 RESID 362 (N): CA 56.527 56.527 56.842 -0.315 RESID 362 (N): CB 39.326 39.326 38.232 1.094 RESID 362 (N): H 8.284 8.284 8.266 0.018 RESID 363 (G): N 104.958 104.958 108.088 -3.130 RESID 363 (G): C 176.323 176.323 175.801 0.522 RESID 363 (G): CA 46.839 46.839 47.025 -0.186 RESID 363 (G): H 8.334 8.334 8.027 0.307 RESID 364 (W): N 125.066 125.066 124.484 0.582 RESID 364 (W): HA 4.226 4.226 4.211 0.015 RESID 364 (W): C 176.509 176.509 177.912 -1.403 RESID 364 (W): CA 61.489 61.489 61.066 0.423 RESID 364 (W): CB 27.876 27.876 29.431 -1.555 RESID 364 (W): H 7.833 7.833 8.040 -0.207 RESID 365 (A): N 120.030 120.030 120.889 -0.859 RESID 365 (A): HA 2.994 2.994 3.303 -0.309 RESID 365 (A): C 179.186 179.186 179.634 -0.448 RESID 365 (A): CA 55.001 55.001 55.189 -0.188 RESID 365 (A): CB 17.088 17.088 17.971 -0.883 RESID 365 (A): H 7.701 7.701 8.998 -1.297 RESID 366 (K): N 115.064 115.064 116.102 -1.038 RESID 366 (K): HA 4.033 4.033 4.062 -0.029 RESID 366 (K): C 180.830 180.830 178.548 2.282 RESID 366 (K): CA 58.991 58.991 58.278 0.713 RESID 366 (K): CB 32.350 32.350 32.337 0.013 RESID 366 (K): H 7.562 7.562 7.923 -0.361 RESID 367 (K): N 123.180 123.180 119.955 3.225 RESID 367 (K): HA 3.907 3.907 4.067 -0.160 RESID 367 (K): C 178.319 178.319 178.370 -0.051 RESID 367 (K): CA 59.044 59.044 58.681 0.363 RESID 367 (K): CB 32.066 32.066 32.587 -0.521 RESID 367 (K): H 8.067 8.067 7.675 0.392 RESID 368 (E): N 114.882 114.882 115.515 -0.633 RESID 368 (E): HA 3.917 3.917 4.030 -0.113 RESID 368 (E): C 174.639 174.639 175.663 -1.024 RESID 368 (E): CA 55.016 55.016 56.428 -1.412 RESID 368 (E): CB 27.677 27.677 29.090 -1.413 RESID 368 (E): H 7.488 7.488 7.561 -0.073 RESID 369 (N): N 114.944 114.944 115.571 -0.627 RESID 369 (N): HA 4.272 4.272 4.216 0.056 RESID 369 (N): C 174.759 174.759 174.251 0.508 RESID 369 (N): CA 53.704 53.704 52.835 0.869 RESID 369 (N): CB 37.059 37.059 37.320 -0.261 RESID 369 (N): H 7.772 7.772 7.385 0.387 RESID 370 (L): N 116.008 116.008 119.482 -3.474 RESID 370 (L): HA 4.120 4.120 3.880 0.240 RESID 370 (L): C 177.056 177.056 176.038 1.018 RESID 370 (L): CA 55.118 55.118 55.473 -0.355 RESID 370 (L): CB 41.917 41.917 41.201 0.716 RESID 370 (L): H 7.463 7.463 7.176 0.287 RESID 371 (K): N 120.012 120.012 123.264 -3.252 RESID 371 (K): HA 4.560 4.560 4.425 0.135 RESID 371 (K): C 176.481 176.481 176.644 -0.163 RESID 371 (K): CA 55.329 55.329 55.654 -0.325 RESID 371 (K): CB 34.555 34.555 33.028 1.527 RESID 371 (K): H 8.518 8.518 8.109 0.409 RESID 372 (N): N 117.610 117.610 120.035 -2.425 RESID 372 (N): HA 4.514 4.514 4.381 0.133 RESID 372 (N): C 173.445 173.445 173.459 -0.014 RESID 372 (N): CA 53.437 53.437 54.115 -0.678 RESID 372 (N): CB 37.932 37.932 38.019 -0.087 RESID 372 (N): H 8.734 8.734 8.822 -0.088 RESID 373 (Y): N 117.151 117.151 116.858 0.293 RESID 373 (Y): HA 5.395 5.395 4.980 0.415 RESID 373 (Y): C 173.549 173.549 173.352 0.197 RESID 373 (Y): CA 55.782 55.782 56.060 -0.278 RESID 373 (Y): CB 40.411 40.411 40.230 0.181 RESID 373 (Y): H 7.570 7.570 7.701 -0.131 RESID 374 (V): N 120.887 120.887 122.808 -1.921 RESID 374 (V): HA 4.298 4.298 4.279 0.019 RESID 374 (V): C 174.289 174.289 174.356 -0.067 RESID 374 (V): CA 61.714 61.714 60.659 1.055 RESID 374 (V): CB 36.584 36.584 35.154 1.430 RESID 374 (V): H 9.140 9.140 8.871 0.269 RESID 375 (V): N 126.060 126.060 123.464 2.596 RESID 375 (V): HA 5.415 5.415 4.440 0.975 RESID 375 (V): C 175.803 175.803 175.268 0.535 RESID 375 (V): CA 60.656 60.656 61.450 -0.794 RESID 375 (V): CB 32.736 32.736 31.978 0.758 RESID 375 (V): H 8.600 8.600 8.249 0.351 RESID 376 (Y): N 125.706 125.706 123.705 2.001 RESID 376 (Y): HA 5.422 5.422 5.066 0.356 RESID 376 (Y): C 172.139 172.139 173.796 -1.657 RESID 376 (Y): CA 55.129 55.129 56.241 -1.112 RESID 376 (Y): CB 41.657 41.657 40.628 1.029 RESID 376 (Y): H 9.292 9.292 8.295 0.997 RESID 377 (E): N 122.063 122.063 119.337 2.726 RESID 377 (E): HA 4.714 4.714 3.794 0.920 RESID 377 (E): C 175.011 175.011 175.466 -0.455 RESID 377 (E): CA 55.143 55.143 54.800 0.343 RESID 377 (E): CB 32.659 32.659 30.749 1.910 RESID 377 (E): H 8.758 8.758 8.611 0.147 RESID 378 (T): N 122.855 122.855 113.572 9.283 RESID 378 (T): HA 4.848 4.848 4.594 0.254 RESID 378 (T): C 173.550 173.550 172.768 0.782 RESID 378 (T): CA 58.732 58.732 60.966 -2.234 RESID 378 (T): CB 70.181 70.181 69.231 0.950 RESID 378 (T): H 9.160 9.160 7.638 1.522 RESID 379 (T): N 116.629 116.629 112.833 3.796 RESID 379 (T): HA 5.145 5.145 4.758 0.387 RESID 379 (T): C 173.973 173.973 173.126 0.847 RESID 379 (T): CA 60.517 60.517 60.272 0.245 RESID 379 (T): CB 71.582 71.582 70.814 0.768 RESID 379 (T): H 8.677 8.677 8.442 0.235 RESID 380 (R): N 124.546 124.546 123.223 1.323 RESID 380 (R): HA 4.308 4.308 4.506 -0.198 RESID 380 (R): C 176.074 176.074 174.791 1.283 RESID 380 (R): CA 55.510 55.510 56.732 -1.222 RESID 380 (R): CB 32.473 32.473 32.558 -0.085 RESID 380 (R): H 9.117 9.117 8.717 0.400 RESID 381 (N): HA 4.306 4.306 4.347 -0.041 RESID 381 (N): C 175.444 175.444 175.873 -0.429 RESID 381 (N): CA 54.237 54.237 54.224 0.013 RESID 381 (N): CB 37.213 37.213 37.635 -0.422 RESID 382 (G): N 103.015 103.015 106.568 -3.553 RESID 382 (G): C 173.488 173.488 173.738 -0.250 RESID 382 (G): CA 45.473 45.473 45.735 -0.262 RESID 382 (G): H 8.639 8.639 8.602 0.037 RESID 383 (Q): N 119.903 119.903 118.801 1.102 RESID 383 (Q): HA 5.000 5.000 4.636 0.364 RESID 383 (Q): C 172.730 172.730 173.369 -0.639 RESID 383 (Q): CA 52.691 52.691 52.126 0.565 RESID 383 (Q): CB 30.711 30.711 30.167 0.544 RESID 383 (Q): H 7.697 7.697 7.609 0.088 RESID 384 (P): HA 4.614 4.614 4.440 0.174 RESID 384 (P): C 175.576 175.576 175.535 0.041 RESID 384 (P): CA 64.002 64.002 63.170 0.832 RESID 384 (P): CB 32.545 32.545 32.046 0.499 RESID 385 (W): N 126.621 126.621 123.976 2.645 RESID 385 (W): HA 4.511 4.511 4.729 -0.218 RESID 385 (W): C 172.096 172.096 173.373 -1.277 RESID 385 (W): CA 56.082 56.082 56.245 -0.163 RESID 385 (W): CB 34.174 34.174 32.269 1.905 RESID 385 (W): H 8.063 8.063 7.634 0.429 RESID 386 (Y): N 124.129 124.129 121.577 2.552 RESID 386 (Y): HA 5.218 5.218 4.339 0.879 RESID 386 (Y): C 173.544 173.544 174.035 -0.491 RESID 386 (Y): CA 56.769 56.769 56.393 0.376 RESID 386 (Y): CB 40.433 40.433 37.786 2.647 RESID 386 (Y): H 7.954 7.954 7.521 0.433 RESID 387 (V): N 121.167 121.167 122.245 -1.078 RESID 387 (V): HA 3.863 3.863 4.455 -0.592 RESID 387 (V): C 172.675 172.675 174.286 -1.611 RESID 387 (V): CA 61.257 61.257 59.575 1.682 RESID 387 (V): CB 34.133 34.133 34.544 -0.411 RESID 387 (V): H 8.409 8.409 7.645 0.764 RESID 388 (L): N 127.479 127.479 125.787 1.692 RESID 388 (L): HA 5.423 5.423 4.945 0.478 RESID 388 (L): CA 53.496 53.496 53.735 -0.239 RESID 388 (L): CB 44.755 44.755 43.787 0.968 RESID 388 (L): H 8.200 8.200 8.804 -0.604 RESID 389 (V): N 120.778 120.778 116.372 4.406 RESID 389 (V): HA 5.840 5.840 4.694 1.145 RESID 389 (V): C 174.934 174.934 174.576 0.358 RESID 389 (V): CA 57.827 57.827 60.240 -2.413 RESID 389 (V): CB 33.693 33.693 34.657 -0.964 RESID 389 (V): H 9.314 9.314 8.579 0.735 RESID 390 (S): N 113.588 113.588 120.381 -6.793 RESID 390 (S): HA 4.850 4.850 4.579 0.271 RESID 390 (S): C 174.691 174.691 175.543 -0.852 RESID 390 (S): CA 58.213 58.213 57.502 0.711 RESID 390 (S): CB 66.007 66.007 62.796 3.211 RESID 390 (S): H 8.803 8.803 8.544 0.259 RESID 391 (G): N 115.161 115.161 115.796 -0.635 RESID 391 (G): C 172.208 172.208 172.471 -0.263 RESID 391 (G): CA 44.325 44.325 45.578 -1.253 RESID 391 (G): H 8.436 8.436 8.419 0.017 RESID 392 (V): N 117.033 117.033 116.906 0.127 RESID 392 (V): HA 4.480 4.480 4.238 0.242 RESID 392 (V): C 174.635 174.635 174.125 0.510 RESID 392 (V): CA 62.203 62.203 59.711 2.492 RESID 392 (V): CB 34.237 34.237 34.557 -0.320 RESID 392 (V): H 7.188 7.188 7.435 -0.247 RESID 393 (Y): N 124.867 124.867 122.832 2.035 RESID 393 (Y): HA 4.801 4.801 4.816 -0.015 RESID 393 (Y): C 175.550 175.550 176.466 -0.916 RESID 393 (Y): CA 56.285 56.285 57.288 -1.003 RESID 393 (Y): CB 42.543 42.543 38.795 3.748 RESID 393 (Y): H 9.517 9.517 7.917 1.600 RESID 394 (A): N 124.217 124.217 128.035 -3.818 RESID 394 (A): HA 2.771 2.771 3.731 -0.960 RESID 394 (A): C 175.911 175.911 177.860 -1.949 RESID 394 (A): CA 53.257 53.257 55.122 -1.865 RESID 394 (A): CB 19.021 19.021 18.784 0.237 RESID 394 (A): H 8.984 8.984 8.943 0.041 RESID 395 (S): N 106.325 106.325 111.096 -4.771 RESID 395 (S): HA 4.769 4.769 4.626 0.143 RESID 395 (S): C 173.686 173.686 175.036 -1.350 RESID 395 (S): CA 56.031 56.031 57.401 -1.370 RESID 395 (S): CB 66.773 66.773 65.426 1.347 RESID 395 (S): H 7.251 7.251 7.763 -0.512 RESID 396 (K): N 123.531 123.531 122.336 1.195 RESID 396 (K): HA 2.894 2.894 3.511 -0.617 RESID 396 (K): C 178.040 178.040 178.205 -0.165 RESID 396 (K): CA 59.543 59.543 59.151 0.392 RESID 396 (K): CB 31.636 31.636 31.613 0.023 RESID 396 (K): H 8.742 8.742 8.596 0.146 RESID 397 (E): N 118.740 118.740 119.069 -0.329 RESID 397 (E): HA 3.814 3.814 3.931 -0.117 RESID 397 (E): C 179.136 179.136 178.549 0.587 RESID 397 (E): CA 60.077 60.077 59.604 0.473 RESID 397 (E): CB 28.748 28.748 29.048 -0.300 RESID 397 (E): H 8.529 8.529 8.571 -0.042 RESID 398 (E): N 119.987 119.987 118.109 1.878 RESID 398 (E): HA 3.835 3.835 4.073 -0.238 RESID 398 (E): C 178.564 178.564 178.227 0.337 RESID 398 (E): CA 59.362 59.362 58.293 1.069 RESID 398 (E): CB 30.431 30.431 28.817 1.614 RESID 398 (E): H 7.804 7.804 8.445 -0.641 RESID 399 (A): N 122.630 122.630 122.476 0.154 RESID 399 (A): HA 2.588 2.588 3.012 -0.424 RESID 399 (A): C 177.764 177.764 178.731 -0.967 RESID 399 (A): CA 54.361 54.361 54.642 -0.282 RESID 399 (A): CB 17.665 17.665 18.177 -0.512 RESID 399 (A): H 7.294 7.294 7.499 -0.205 RESID 400 (K): N 115.403 115.403 116.230 -0.827 RESID 400 (K): HA 3.770 3.770 3.932 -0.162 RESID 400 (K): C 180.700 180.700 177.619 3.081 RESID 400 (K): CA 59.542 59.542 58.362 1.180 RESID 400 (K): CB 31.833 31.833 32.204 -0.371 RESID 400 (K): H 8.001 8.001 7.854 0.147 RESID 401 (K): N 119.756 119.756 119.222 0.534 RESID 401 (K): HA 3.969 3.969 4.078 -0.109 RESID 401 (K): C 178.347 178.347 178.056 0.291 RESID 401 (K): CA 58.976 58.976 58.688 0.288 RESID 401 (K): CB 32.298 32.298 32.403 -0.105 RESID 401 (K): H 7.788 7.788 7.198 0.590 RESID 402 (A): N 120.725 120.725 121.629 -0.904 RESID 402 (A): HA 4.143 4.143 4.050 0.093 RESID 402 (A): C 180.118 180.118 178.964 1.154 RESID 402 (A): CA 53.772 53.772 54.757 -0.985 RESID 402 (A): CB 18.469 18.469 17.735 0.734 RESID 402 (A): H 7.334 7.334 7.231 0.103 RESID 403 (V): N 120.431 120.431 119.073 1.358 RESID 403 (V): HA 3.362 3.362 3.573 -0.211 RESID 403 (V): C 177.205 177.205 177.936 -0.731 RESID 403 (V): CA 66.728 66.728 66.088 0.640 RESID 403 (V): CB 31.733 31.733 31.524 0.208 RESID 403 (V): H 7.480 7.480 7.442 0.038 RESID 404 (S): N 110.126 110.126 113.437 -3.311 RESID 404 (S): HA 4.143 4.143 4.114 0.029 RESID 404 (S): C 174.813 174.813 175.770 -0.957 RESID 404 (S): CA 60.751 60.751 61.313 -0.562 RESID 404 (S): CB 63.287 63.287 63.101 0.186 RESID 404 (S): H 7.326 7.326 8.042 -0.716 RESID 405 (T): N 110.438 110.438 114.424 -3.986 RESID 405 (T): HA 4.461 4.461 4.103 0.358 RESID 405 (T): C 175.081 175.081 175.691 -0.610 RESID 405 (T): CA 61.761 61.761 64.392 -2.631 RESID 405 (T): CB 69.795 69.795 69.420 0.375 RESID 405 (T): H 7.634 7.634 7.367 0.267 RESID 406 (L): N 123.244 123.244 124.069 -0.825 RESID 406 (L): HA 4.640 4.640 4.256 0.384 RESID 406 (L): C 174.599 174.599 175.781 -1.182 RESID 406 (L): CA 53.295 53.295 54.572 -1.277 RESID 406 (L): CB 40.709 40.709 41.344 -0.635 RESID 406 (L): H 7.478 7.478 8.089 -0.611 RESID 407 (P): HA 4.493 4.493 4.506 -0.013 RESID 407 (P): C 177.743 177.743 177.248 0.495 RESID 407 (P): CA 63.144 63.144 62.283 0.861 RESID 407 (P): CB 32.921 32.921 32.475 0.446 RESID 408 (A): N 128.809 128.809 122.376 6.433 RESID 408 (A): HA 3.946 3.946 4.002 -0.056 RESID 408 (A): C 180.517 180.517 179.488 1.029 RESID 408 (A): CA 56.505 56.505 55.798 0.707 RESID 408 (A): CB 18.345 18.345 18.860 -0.515 RESID 408 (A): H 9.168 9.168 8.516 0.652 RESID 409 (D): N 116.520 116.520 118.102 -1.582 RESID 409 (D): HA 4.462 4.462 4.371 0.091 RESID 409 (D): C 178.081 178.081 177.941 0.140 RESID 409 (D): CA 56.935 56.935 57.170 -0.235 RESID 409 (D): CB 40.359 40.359 40.535 -0.176 RESID 409 (D): H 9.359 9.359 8.953 0.406 RESID 410 (V): N 117.452 117.452 117.358 0.094 RESID 410 (V): HA 4.089 4.089 4.014 0.075 RESID 410 (V): C 178.675 178.675 178.201 0.474 RESID 410 (V): CA 64.875 64.875 65.080 -0.205 RESID 410 (V): CB 31.285 31.285 32.192 -0.907 RESID 410 (V): H 7.355 7.355 7.854 -0.499 RESID 411 (Q): N 119.387 119.387 120.184 -0.797 RESID 411 (Q): HA 3.644 3.644 3.985 -0.341 RESID 411 (Q): C 179.168 179.168 178.417 0.751 RESID 411 (Q): CA 60.712 60.712 58.851 1.861 RESID 411 (Q): CB 28.510 28.510 28.621 -0.111 RESID 411 (Q): H 8.271 8.271 8.411 -0.140 RESID 412 (A): N 118.634 118.634 123.380 -4.746 RESID 412 (A): HA 4.265 4.265 4.147 0.118 RESID 412 (A): C 177.949 177.949 178.684 -0.735 RESID 412 (A): CA 53.941 53.941 54.844 -0.903 RESID 412 (A): CB 18.327 18.327 18.423 -0.096 RESID 412 (A): H 7.794 7.794 8.702 -0.908 RESID 413 (K): N 115.842 115.842 116.007 -0.165 RESID 413 (K): HA 4.332 4.332 4.197 0.135 RESID 413 (K): C 175.829 175.829 176.272 -0.443 RESID 413 (K): CA 55.370 55.370 54.976 0.394 RESID 413 (K): CB 31.484 31.484 31.539 -0.055 RESID 413 (K): H 7.398 7.398 7.585 -0.187 RESID 414 (N): N 113.776 113.776 119.307 -5.531 RESID 414 (N): HA 4.536 4.536 4.534 0.002 RESID 414 (N): C 171.075 171.075 172.954 -1.879 RESID 414 (N): CA 54.063 54.063 53.066 0.997 RESID 414 (N): CB 37.081 37.081 37.512 -0.431 RESID 414 (N): H 8.178 8.178 7.991 0.187 RESID 415 (P): HA 5.002 5.002 4.610 0.392 RESID 415 (P): C 175.682 175.682 176.237 -0.555 RESID 415 (P): CA 63.490 63.490 63.539 -0.049 RESID 415 (P): CB 33.585 33.585 31.407 2.178 RESID 416 (W): N 117.925 117.925 125.331 -7.406 RESID 416 (W): HA 5.017 5.017 4.751 0.266 RESID 416 (W): C 173.607 173.607 175.534 -1.927 RESID 416 (W): CA 53.995 53.995 54.748 -0.753 RESID 416 (W): CB 31.507 31.507 29.174 2.333 RESID 416 (W): H 7.921 7.921 8.076 -0.155 RESID 417 (A): N 123.924 123.924 125.829 -1.905 RESID 417 (A): HA 4.755 4.755 4.068 0.687 RESID 417 (A): C 174.171 174.171 176.041 -1.870 RESID 417 (A): CA 51.637 51.637 52.773 -1.136 RESID 417 (A): CB 19.468 19.468 19.409 0.059 RESID 417 (A): H 8.878 8.878 8.354 0.524 RESID 418 (K): N 129.441 129.441 120.856 8.585 RESID 418 (K): HA 5.021 5.021 4.067 0.954 RESID 418 (K): C 173.451 173.451 173.559 -0.108 RESID 418 (K): CA 52.564 52.564 53.269 -0.705 RESID 418 (K): CB 36.983 36.983 33.451 3.532 RESID 418 (K): H 9.235 9.235 8.221 1.014 RESID 419 (P): HA 3.764 3.764 4.160 -0.396 RESID 419 (P): C 178.893 178.893 177.707 1.186 RESID 419 (P): CA 62.895 62.895 62.804 0.091 RESID 419 (P): CB 32.720 32.720 32.166 0.555 RESID 420 (L): N 126.746 126.746 124.027 2.719 RESID 420 (L): HA 3.803 3.803 4.031 -0.228 RESID 420 (L): C 179.040 179.040 178.433 0.607 RESID 420 (L): CA 57.368 57.368 56.248 1.120 RESID 420 (L): CB 39.941 39.941 41.077 -1.136 RESID 420 (L): H 9.179 9.179 8.687 0.492 RESID 421 (R): N 118.262 118.262 118.630 -0.368 RESID 421 (R): HA 4.059 4.059 4.107 -0.048 RESID 421 (R): C 178.140 178.140 177.775 0.365 RESID 421 (R): CA 59.093 59.093 59.054 0.039 RESID 421 (R): CB 29.956 29.956 29.354 0.602 RESID 421 (R): H 8.014 8.014 8.450 -0.436 RESID 422 (Q): N 116.539 116.539 116.561 -0.022 RESID 422 (Q): HA 4.210 4.210 4.222 -0.012 RESID 422 (Q): C 177.594 177.594 178.074 -0.480 RESID 422 (Q): CA 57.733 57.733 57.800 -0.067 RESID 422 (Q): CB 29.178 29.178 29.209 -0.031 RESID 422 (Q): H 7.258 7.258 7.497 -0.239 RESID 423 (V): N 119.665 119.665 120.174 -0.509 RESID 423 (V): HA 3.548 3.548 3.667 -0.119 RESID 423 (V): C 177.040 177.040 178.229 -1.189 RESID 423 (V): CA 65.447 65.447 65.753 -0.306 RESID 423 (V): CB 32.553 32.553 30.982 1.571 RESID 423 (V): H 7.090 7.090 8.248 -1.158 RESID 424 (Q): N 115.032 115.032 117.743 -2.711 RESID 424 (Q): HA 3.565 3.565 3.930 -0.365 RESID 424 (Q): C 177.994 177.994 176.820 1.174 RESID 424 (Q): CA 58.883 58.883 58.041 0.842 RESID 424 (Q): CB 27.060 27.060 27.930 -0.870 RESID 424 (Q): H 8.553 8.553 7.902 0.651 RESID 425 (A): N 120.742 120.742 121.972 -1.230 RESID 425 (A): HA 4.158 4.158 4.048 0.110 RESID 425 (A): C 178.545 178.545 178.917 -0.372 RESID 425 (A): CA 54.275 54.275 54.498 -0.223 RESID 425 (A): CB 18.322 18.322 18.689 -0.366 RESID 425 (A): H 7.366 7.366 7.977 -0.611 RESID 426 (D): N 117.066 117.066 118.383 -1.317 RESID 426 (D): HA 4.708 4.708 4.449 0.259 RESID 426 (D): C 176.876 176.876 176.930 -0.054 RESID 426 (D): CA 55.223 55.223 56.768 -1.545 RESID 426 (D): CB 42.500 42.500 41.081 1.419 RESID 426 (D): H 7.628 7.628 7.914 -0.286 RESID 427 (L): N 119.853 119.853 117.413 2.440 RESID 427 (L): HA 4.299 4.299 4.576 -0.277 RESID 427 (L): C 176.118 176.118 176.331 -0.213 RESID 427 (L): CA 54.986 54.986 54.184 0.802 RESID 427 (L): CB 42.078 42.078 42.681 -0.604 RESID 427 (L): H 7.242 7.242 7.434 -0.192 N HA C CA CB H RESID 325 (G): -2.073 ----- 0.193 -0.074 ----- 0.045 RESID 326 (S): -4.416 0.115 1.785 0.308 -0.017 0.317 RESID 332 (H): ----- 0.162 -0.368 0.066 0.509 ----- RESID 333 (G): -0.371 ----- -0.386 -0.021 ----- 0.783 RESID 334 (S): -4.655 0.213 -0.505 -0.824 1.727 0.121 RESID 335 (N): -2.206 0.165 0.008 0.110 -0.473 0.503 RESID 336 (N): 2.575 0.187 0.507 0.111 -0.212 -0.137 RESID 337 (N): 0.564 -0.037 0.802 1.111 1.345 -0.337 RESID 338 (G): -0.558 ----- -0.029 2.551 ----- 0.334 RESID 339 (S): 0.460 -0.089 -0.871 -0.505 0.045 -0.253 RESID 340 (L): 1.744 -0.006 0.560 0.186 1.357 -0.613 RESID 341 (K): 0.502 -0.269 -0.915 1.237 0.701 0.241 RESID 342 (S): -7.734 -0.020 0.597 -0.767 2.745 -0.942 RESID 343 (A): 1.900 -0.303 -0.617 0.547 -2.006 -0.847 RESID 344 (P): ----- -0.279 2.031 0.193 0.902 ----- RESID 345 (S): -0.193 -0.399 -1.568 1.806 -0.262 0.311 RESID 346 (S): -5.725 0.188 0.549 -2.452 0.971 -0.927 RESID 347 (H): 4.562 -0.010 -1.946 -1.278 1.654 -0.323 RESID 348 (Y): -3.187 0.372 -1.179 0.206 2.078 1.199 RESID 349 (T): 1.123 0.312 -0.400 -3.079 0.488 0.524 RESID 350 (L): -2.485 0.619 -0.601 -2.254 2.016 -0.311 RESID 351 (Q): 6.594 -0.049 -0.643 1.398 -3.987 0.925 RESID 352 (L): -1.728 -0.058 0.987 -0.781 0.200 0.572 RESID 353 (S): -1.227 -0.004 -0.507 -0.585 0.274 -0.461 RESID 354 (S): -1.402 0.719 0.937 -0.133 1.505 -0.077 RESID 355 (S): -0.992 -0.134 -0.153 -0.453 -0.104 2.128 RESID 356 (S): 0.561 -0.688 0.805 0.654 0.037 -0.260 RESID 357 (N): 3.066 -0.202 -1.625 -1.093 -0.858 0.297 RESID 358 (Y): 1.290 -0.935 0.457 -0.053 -0.742 -0.957 RESID 359 (D): 0.369 -0.219 1.134 -0.683 0.266 -0.945 RESID 360 (N): 1.671 -0.216 0.344 -0.564 -0.743 0.132 RESID 361 (L): 0.439 -0.013 -0.072 -0.932 0.789 -0.822 RESID 362 (N): -0.927 -0.043 -0.249 -0.315 1.094 0.018 RESID 363 (G): -3.130 ----- 0.522 -0.186 ----- 0.307 RESID 364 (W): 0.582 0.015 -1.403 0.423 -1.555 -0.207 RESID 365 (A): -0.859 -0.309 -0.448 -0.188 -0.883 -1.297 RESID 366 (K): -1.038 -0.029 2.282 0.713 0.013 -0.361 RESID 367 (K): 3.225 -0.160 -0.051 0.363 -0.521 0.392 RESID 368 (E): -0.633 -0.113 -1.024 -1.412 -1.413 -0.073 RESID 369 (N): -0.627 0.056 0.508 0.869 -0.261 0.387 RESID 370 (L): -3.474 0.240 1.018 -0.355 0.716 0.287 RESID 371 (K): -3.252 0.135 -0.163 -0.325 1.527 0.409 RESID 372 (N): -2.425 0.133 -0.014 -0.678 -0.087 -0.088 RESID 373 (Y): 0.293 0.415 0.197 -0.278 0.181 -0.131 RESID 374 (V): -1.921 0.019 -0.067 1.055 1.430 0.269 RESID 375 (V): 2.596 0.975 0.535 -0.794 0.758 0.351 RESID 376 (Y): 2.001 0.356 -1.657 -1.112 1.029 0.997 RESID 377 (E): 2.726 0.920 -0.455 0.343 1.910 0.147 RESID 378 (T): 9.283 0.254 0.782 -2.234 0.950 1.522 RESID 379 (T): 3.796 0.387 0.847 0.245 0.768 0.235 RESID 380 (R): 1.323 -0.198 1.283 -1.222 -0.085 0.400 RESID 381 (N): ----- -0.041 -0.429 0.013 -0.422 ----- RESID 382 (G): -3.553 ----- -0.250 -0.262 ----- 0.037 RESID 383 (Q): 1.102 0.364 -0.639 0.565 0.544 0.088 RESID 384 (P): ----- 0.174 0.041 0.832 0.499 ----- RESID 385 (W): 2.645 -0.218 -1.277 -0.163 1.905 0.429 RESID 386 (Y): 2.552 0.879 -0.491 0.376 2.647 0.433 RESID 387 (V): -1.078 -0.592 -1.611 1.682 -0.411 0.764 RESID 388 (L): 1.692 0.478 ----- -0.239 0.968 -0.604 RESID 389 (V): 4.406 1.145 0.358 -2.413 -0.964 0.735 RESID 390 (S): -6.793 0.271 -0.852 0.711 3.211 0.259 RESID 391 (G): -0.635 ----- -0.263 -1.253 ----- 0.017 RESID 392 (V): 0.127 0.242 0.510 2.492 -0.320 -0.247 RESID 393 (Y): 2.035 -0.015 -0.916 -1.003 3.748 1.600 RESID 394 (A): -3.818 -0.960 -1.949 -1.865 0.237 0.041 RESID 395 (S): -4.771 0.143 -1.350 -1.370 1.347 -0.512 RESID 396 (K): 1.195 -0.617 -0.165 0.392 0.023 0.146 RESID 397 (E): -0.329 -0.117 0.587 0.473 -0.300 -0.042 RESID 398 (E): 1.878 -0.238 0.337 1.069 1.614 -0.641 RESID 399 (A): 0.154 -0.424 -0.967 -0.282 -0.512 -0.205 RESID 400 (K): -0.827 -0.162 3.081 1.180 -0.371 0.147 RESID 401 (K): 0.534 -0.109 0.291 0.288 -0.105 0.590 RESID 402 (A): -0.904 0.093 1.154 -0.985 0.734 0.103 RESID 403 (V): 1.358 -0.211 -0.731 0.640 0.208 0.038 RESID 404 (S): -3.311 0.029 -0.957 -0.562 0.186 -0.716 RESID 405 (T): -3.986 0.358 -0.610 -2.631 0.375 0.267 RESID 406 (L): -0.825 0.384 -1.182 -1.277 -0.635 -0.611 RESID 407 (P): ----- -0.013 0.495 0.861 0.446 ----- RESID 408 (A): 6.433 -0.056 1.029 0.707 -0.515 0.652 RESID 409 (D): -1.582 0.091 0.140 -0.235 -0.176 0.406 RESID 410 (V): 0.094 0.075 0.474 -0.205 -0.907 -0.499 RESID 411 (Q): -0.797 -0.341 0.751 1.861 -0.111 -0.140 RESID 412 (A): -4.746 0.118 -0.735 -0.903 -0.096 -0.908 RESID 413 (K): -0.165 0.135 -0.443 0.394 -0.055 -0.187 RESID 414 (N): -5.531 0.002 -1.879 0.997 -0.431 0.187 RESID 415 (P): ----- 0.392 -0.555 -0.049 2.178 ----- RESID 416 (W): -7.406 0.266 -1.927 -0.753 2.333 -0.155 RESID 417 (A): -1.905 0.687 -1.870 -1.136 0.059 0.524 RESID 418 (K): 8.585 0.954 -0.108 -0.705 3.532 1.014 RESID 419 (P): ----- -0.396 1.186 0.091 0.555 ----- RESID 420 (L): 2.719 -0.228 0.607 1.120 -1.136 0.492 RESID 421 (R): -0.368 -0.048 0.365 0.039 0.602 -0.436 RESID 422 (Q): -0.022 -0.012 -0.480 -0.067 -0.031 -0.239 RESID 423 (V): -0.509 -0.119 -1.189 -0.306 1.571 -1.158 RESID 424 (Q): -2.711 -0.365 1.174 0.842 -0.870 0.651 RESID 425 (A): -1.230 0.110 -0.372 -0.223 -0.366 -0.611 RESID 426 (D): -1.317 0.259 -0.054 -1.545 1.419 -0.286 RESID 427 (L): 2.440 -0.277 -0.213 0.802 -0.604 -0.192 DATA CS_STAT_INFO N RMS: 3.077 ppm Count: 92 Average Difference: 0.273 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 105 Average Difference: -0.062 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.969 ppm Count: 98 Average Difference: 0.093 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 1.054 ppm Count: 99 Average Difference: 0.126 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 93 Average Difference: -0.414 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 92 Average Difference: -0.055 +/- 0.605 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 121.637 0.246 RESID 324 (R): HA 4.344 4.344 4.274 0.070 RESID 324 (R): C 176.887 176.887 176.498 0.389 RESID 324 (R): CA 56.505 56.505 55.748 0.757 RESID 324 (R): CB 30.734 30.734 28.362 2.372 RESID 324 (R): H 8.373 8.373 8.503 -0.130 RESID 325 (G): N 111.231 111.231 111.478 -0.247 RESID 325 (G): C 174.037 174.037 174.257 -0.220 RESID 325 (G): CA 45.228 45.228 45.134 0.094 RESID 325 (G): H 8.683 8.683 8.621 0.062 RESID 326 (S): N 115.541 115.541 117.530 -1.989 RESID 326 (S): HA 4.377 4.377 4.086 0.291 RESID 326 (S): C 174.454 174.454 174.609 -0.155 RESID 326 (S): CA 58.315 58.315 60.260 -1.944 RESID 326 (S): CB 63.902 63.902 63.761 0.141 RESID 326 (S): H 8.237 8.237 8.322 -0.085 RESID 332 (H): HA 4.580 4.580 4.015 0.565 RESID 332 (H): C 175.292 175.292 175.081 0.211 RESID 332 (H): CA 55.946 55.946 55.762 0.184 RESID 332 (H): CB 30.123 30.123 27.759 2.364 RESID 333 (G): N 110.527 110.527 108.438 2.089 RESID 333 (G): C 174.126 174.126 173.232 0.894 RESID 333 (G): CA 45.327 45.327 44.448 0.879 RESID 333 (G): H 8.540 8.540 8.574 -0.034 RESID 334 (S): N 115.752 115.752 114.715 1.037 RESID 334 (S): HA 4.436 4.436 3.747 0.689 RESID 334 (S): C 174.538 174.538 173.990 0.548 RESID 334 (S): CA 58.486 58.486 58.279 0.207 RESID 334 (S): CB 63.927 63.927 62.793 1.134 RESID 334 (S): H 8.356 8.356 7.423 0.933 RESID 335 (N): N 120.410 120.410 123.454 -3.044 RESID 335 (N): HA 4.729 4.729 4.298 0.431 RESID 335 (N): C 175.116 175.116 173.531 1.585 RESID 335 (N): CA 53.386 53.386 54.519 -1.133 RESID 335 (N): CB 38.668 38.668 38.133 0.535 RESID 335 (N): H 8.575 8.575 8.682 -0.107 RESID 336 (N): N 119.094 119.094 120.614 -1.520 RESID 336 (N): HA 4.729 4.729 4.766 -0.037 RESID 336 (N): C 175.395 175.395 173.740 1.655 RESID 336 (N): CA 53.385 53.385 52.954 0.431 RESID 336 (N): CB 38.669 38.669 38.731 -0.062 RESID 336 (N): H 8.447 8.447 8.482 -0.035 RESID 337 (N): N 118.915 118.915 120.412 -1.497 RESID 337 (N): HA 4.534 4.534 4.775 -0.241 RESID 337 (N): C 176.390 176.390 175.283 1.107 RESID 337 (N): CA 53.991 53.991 53.748 0.243 RESID 337 (N): CB 38.621 38.621 39.601 -0.980 RESID 337 (N): H 8.446 8.446 7.883 0.563 RESID 338 (G): N 108.851 108.851 110.946 -2.095 RESID 338 (G): C 175.459 175.459 175.096 0.363 RESID 338 (G): CA 46.752 46.752 46.111 0.640 RESID 338 (G): H 8.454 8.454 8.270 0.184 RESID 339 (S): N 116.218 116.218 118.437 -2.219 RESID 339 (S): HA 4.229 4.229 4.261 -0.032 RESID 339 (S): C 175.869 175.869 175.937 -0.068 RESID 339 (S): CA 59.759 59.759 58.255 1.504 RESID 339 (S): CB 62.973 62.973 63.089 -0.116 RESID 339 (S): H 8.170 8.170 8.505 -0.335 RESID 340 (L): N 121.515 121.515 121.109 0.406 RESID 340 (L): HA 4.002 4.002 4.042 -0.040 RESID 340 (L): C 178.399 178.399 178.620 -0.221 RESID 340 (L): CA 57.151 57.151 57.608 -0.457 RESID 340 (L): CB 42.076 42.076 41.958 0.118 RESID 340 (L): H 7.790 7.790 8.197 -0.407 RESID 341 (K): N 117.145 117.145 117.856 -0.711 RESID 341 (K): HA 3.808 3.808 4.104 -0.296 RESID 341 (K): C 176.960 176.960 177.393 -0.433 RESID 341 (K): CA 59.192 59.192 58.660 0.532 RESID 341 (K): CB 32.793 32.793 32.304 0.489 RESID 341 (K): H 7.893 7.893 7.408 0.485 RESID 342 (S): N 110.377 110.377 113.731 -3.354 RESID 342 (S): HA 4.369 4.369 4.298 0.071 RESID 342 (S): C 173.735 173.735 173.790 -0.055 RESID 342 (S): CA 58.141 58.141 59.403 -1.262 RESID 342 (S): CB 63.900 63.900 62.787 1.113 RESID 342 (S): H 7.546 7.546 7.529 0.017 RESID 343 (A): N 125.662 125.662 123.730 1.932 RESID 343 (A): HA 4.362 4.362 4.616 -0.254 RESID 343 (A): C 174.051 174.051 175.002 -0.951 RESID 343 (A): CA 50.572 50.572 48.977 1.595 RESID 343 (A): CB 18.134 18.134 19.119 -0.985 RESID 343 (A): H 6.852 6.852 7.141 -0.289 RESID 344 (P): HA 4.238 4.238 4.237 0.001 RESID 344 (P): C 178.184 178.184 175.513 2.671 RESID 344 (P): CA 63.082 63.082 62.655 0.427 RESID 344 (P): CB 31.604 31.604 30.284 1.320 RESID 345 (S): N 118.662 118.662 119.293 -0.631 RESID 345 (S): HA 3.825 3.825 4.284 -0.459 RESID 345 (S): C 174.231 174.231 176.072 -1.841 RESID 345 (S): CA 60.892 60.892 59.567 1.325 RESID 345 (S): CB 63.223 63.223 63.193 0.030 RESID 345 (S): H 8.566 8.566 8.047 0.519 RESID 346 (S): N 111.938 111.938 117.493 -5.555 RESID 346 (S): HA 4.383 4.383 4.183 0.200 RESID 346 (S): C 175.152 175.152 174.825 0.327 RESID 346 (S): CA 58.247 58.247 60.582 -2.335 RESID 346 (S): CB 63.958 63.958 63.272 0.686 RESID 346 (S): H 7.675 7.675 8.522 -0.847 RESID 347 (H): N 122.882 122.882 116.943 5.939 RESID 347 (H): HA 4.850 4.850 4.402 0.448 RESID 347 (H): C 173.574 173.574 175.631 -2.057 RESID 347 (H): CA 56.075 56.075 57.518 -1.443 RESID 347 (H): CB 31.848 31.848 30.491 1.357 RESID 347 (H): H 7.628 7.628 7.663 -0.035 RESID 348 (Y): N 117.921 117.921 114.420 3.501 RESID 348 (Y): HA 4.989 4.989 4.690 0.299 RESID 348 (Y): C 174.086 174.086 173.916 0.170 RESID 348 (Y): CA 58.187 58.187 58.180 0.007 RESID 348 (Y): CB 43.834 43.834 42.501 1.333 RESID 348 (Y): H 9.606 9.606 8.287 1.319 RESID 349 (T): N 115.914 115.914 116.123 -0.209 RESID 349 (T): HA 5.027 5.027 4.844 0.183 RESID 349 (T): C 172.904 172.904 172.495 0.409 RESID 349 (T): CA 58.835 58.835 60.663 -1.829 RESID 349 (T): CB 70.587 70.587 70.789 -0.202 RESID 349 (T): H 8.974 8.974 8.584 0.390 RESID 350 (L): N 123.392 123.392 122.908 0.484 RESID 350 (L): HA 4.989 4.989 4.550 0.439 RESID 350 (L): C 176.111 176.111 175.169 0.942 RESID 350 (L): CA 53.098 53.098 53.521 -0.423 RESID 350 (L): CB 44.870 44.870 45.237 -0.367 RESID 350 (L): H 8.249 8.249 8.419 -0.170 RESID 351 (Q): N 122.797 122.797 121.579 1.218 RESID 351 (Q): HA 4.553 4.553 4.623 -0.070 RESID 351 (Q): C 175.435 175.435 175.428 0.007 RESID 351 (Q): CA 55.943 55.943 54.962 0.981 RESID 351 (Q): CB 27.231 27.231 29.897 -2.666 RESID 351 (Q): H 8.915 8.915 8.641 0.274 RESID 352 (L): N 125.239 125.239 120.683 4.556 RESID 352 (L): HA 4.367 4.367 4.915 -0.548 RESID 352 (L): C 177.250 177.250 176.145 1.105 RESID 352 (L): CA 56.101 56.101 54.312 1.789 RESID 352 (L): CB 43.100 43.100 43.220 -0.120 RESID 352 (L): H 8.920 8.920 8.616 0.304 RESID 353 (S): N 106.816 106.816 115.845 -9.029 RESID 353 (S): HA 4.493 4.493 4.747 -0.254 RESID 353 (S): C 171.831 171.831 173.537 -1.706 RESID 353 (S): CA 57.160 57.160 58.053 -0.894 RESID 353 (S): CB 64.360 64.360 64.478 -0.117 RESID 353 (S): H 7.548 7.548 8.197 -0.649 RESID 354 (S): N 113.518 113.518 119.620 -6.102 RESID 354 (S): HA 5.026 5.026 4.773 0.253 RESID 354 (S): C 172.512 172.512 171.346 1.166 RESID 354 (S): CA 57.285 57.285 56.689 0.596 RESID 354 (S): CB 65.347 65.347 64.984 0.364 RESID 354 (S): H 8.127 8.127 8.407 -0.280 RESID 355 (S): N 114.624 114.624 115.937 -1.313 RESID 355 (S): HA 4.106 4.106 3.983 0.123 RESID 355 (S): C 171.639 171.639 171.745 -0.106 RESID 355 (S): CA 57.276 57.276 57.777 -0.501 RESID 355 (S): CB 64.539 64.539 64.646 -0.107 RESID 355 (S): H 8.616 8.616 6.297 2.319 RESID 356 (S): N 116.467 116.467 114.065 2.402 RESID 356 (S): HA 4.241 4.241 4.951 -0.710 RESID 356 (S): C 173.820 173.820 172.657 1.163 RESID 356 (S): CA 59.074 59.074 57.593 1.481 RESID 356 (S): CB 63.741 63.741 63.379 0.362 RESID 356 (S): H 8.132 8.132 8.196 -0.064 RESID 357 (N): N 122.206 122.206 117.523 4.683 RESID 357 (N): HA 4.921 4.921 5.143 -0.222 RESID 357 (N): C 172.965 172.965 173.760 -0.795 RESID 357 (N): CA 52.447 52.447 52.575 -0.128 RESID 357 (N): CB 40.925 40.925 40.052 0.873 RESID 357 (N): H 8.511 8.511 8.284 0.227 RESID 358 (Y): N 127.519 127.519 124.469 3.050 RESID 358 (Y): HA 2.972 2.972 4.108 -1.136 RESID 358 (Y): C 176.522 176.522 176.562 -0.040 RESID 358 (Y): CA 61.969 61.969 61.558 0.411 RESID 358 (Y): CB 37.711 37.711 38.250 -0.539 RESID 358 (Y): H 8.002 8.002 8.855 -0.853 RESID 359 (D): N 118.658 118.658 118.343 0.315 RESID 359 (D): HA 4.144 4.144 4.463 -0.319 RESID 359 (D): C 179.804 179.804 177.764 2.040 RESID 359 (D): CA 57.503 57.503 57.440 0.063 RESID 359 (D): CB 40.178 40.178 40.156 0.022 RESID 359 (D): H 8.033 8.033 9.014 -0.981 RESID 360 (N): N 119.802 119.802 116.016 3.786 RESID 360 (N): HA 4.303 4.303 4.697 -0.394 RESID 360 (N): C 177.720 177.720 176.823 0.897 RESID 360 (N): CA 55.450 55.450 54.123 1.327 RESID 360 (N): CB 37.763 37.763 38.301 -0.538 RESID 360 (N): H 8.380 8.380 8.515 -0.135 RESID 361 (L): N 121.625 121.625 122.416 -0.791 RESID 361 (L): HA 4.097 4.097 4.124 -0.027 RESID 361 (L): C 177.738 177.738 177.779 -0.041 RESID 361 (L): CA 57.565 57.565 58.673 -1.108 RESID 361 (L): CB 42.728 42.728 41.810 0.918 RESID 361 (L): H 7.243 7.243 8.303 -1.060 RESID 362 (N): N 116.601 116.601 116.446 0.155 RESID 362 (N): HA 4.145 4.145 4.288 -0.143 RESID 362 (N): C 177.253 177.253 177.437 -0.184 RESID 362 (N): CA 56.527 56.527 55.912 0.615 RESID 362 (N): CB 39.326 39.326 37.572 1.754 RESID 362 (N): H 8.284 8.284 7.752 0.532 RESID 363 (G): N 104.958 104.958 105.653 -0.695 RESID 363 (G): C 176.323 176.323 174.196 2.127 RESID 363 (G): CA 46.839 46.839 45.490 1.349 RESID 363 (G): H 8.334 8.334 7.883 0.451 RESID 364 (W): N 125.066 125.066 121.575 3.491 RESID 364 (W): HA 4.226 4.226 4.757 -0.531 RESID 364 (W): C 176.509 176.509 176.635 -0.126 RESID 364 (W): CA 61.489 61.489 58.769 2.720 RESID 364 (W): CB 27.876 27.876 31.012 -3.135 RESID 364 (W): H 7.833 7.833 7.859 -0.026 RESID 365 (A): N 120.030 120.030 123.341 -3.311 RESID 365 (A): HA 2.994 2.994 3.427 -0.433 RESID 365 (A): C 179.186 179.186 178.971 0.215 RESID 365 (A): CA 55.001 55.001 55.090 -0.089 RESID 365 (A): CB 17.088 17.088 17.828 -0.741 RESID 365 (A): H 7.701 7.701 8.696 -0.995 RESID 366 (K): N 115.064 115.064 118.409 -3.345 RESID 366 (K): HA 4.033 4.033 3.787 0.246 RESID 366 (K): C 180.830 180.830 179.168 1.662 RESID 366 (K): CA 58.991 58.991 59.252 -0.261 RESID 366 (K): CB 32.350 32.350 31.744 0.606 RESID 366 (K): H 7.562 7.562 8.260 -0.698 RESID 367 (K): N 123.180 123.180 119.675 3.505 RESID 367 (K): HA 3.907 3.907 4.047 -0.140 RESID 367 (K): C 178.319 178.319 178.535 -0.216 RESID 367 (K): CA 59.044 59.044 58.641 0.403 RESID 367 (K): CB 32.066 32.066 32.320 -0.254 RESID 367 (K): H 8.067 8.067 7.502 0.565 RESID 368 (E): N 114.882 114.882 115.630 -0.748 RESID 368 (E): HA 3.917 3.917 3.943 -0.026 RESID 368 (E): C 174.639 174.639 176.112 -1.473 RESID 368 (E): CA 55.016 55.016 57.785 -2.769 RESID 368 (E): CB 27.677 27.677 29.539 -1.862 RESID 368 (E): H 7.488 7.488 7.902 -0.414 RESID 369 (N): N 114.944 114.944 115.540 -0.596 RESID 369 (N): HA 4.272 4.272 4.354 -0.082 RESID 369 (N): C 174.759 174.759 174.171 0.588 RESID 369 (N): CA 53.704 53.704 53.741 -0.037 RESID 369 (N): CB 37.059 37.059 37.072 -0.013 RESID 369 (N): H 7.772 7.772 7.813 -0.041 RESID 370 (L): N 116.008 116.008 119.189 -3.181 RESID 370 (L): HA 4.120 4.120 3.986 0.134 RESID 370 (L): C 177.056 177.056 176.357 0.699 RESID 370 (L): CA 55.118 55.118 55.722 -0.605 RESID 370 (L): CB 41.917 41.917 41.210 0.707 RESID 370 (L): H 7.463 7.463 7.150 0.313 RESID 371 (K): N 120.012 120.012 122.231 -2.219 RESID 371 (K): HA 4.560 4.560 4.520 0.040 RESID 371 (K): C 176.481 176.481 176.614 -0.133 RESID 371 (K): CA 55.329 55.329 55.466 -0.137 RESID 371 (K): CB 34.555 34.555 33.434 1.121 RESID 371 (K): H 8.518 8.518 8.157 0.361 RESID 372 (N): N 117.610 117.610 119.692 -2.082 RESID 372 (N): HA 4.514 4.514 4.350 0.164 RESID 372 (N): C 173.445 173.445 173.443 0.002 RESID 372 (N): CA 53.437 53.437 53.543 -0.106 RESID 372 (N): CB 37.932 37.932 38.569 -0.637 RESID 372 (N): H 8.734 8.734 8.827 -0.093 RESID 373 (Y): N 117.151 117.151 116.729 0.422 RESID 373 (Y): HA 5.395 5.395 5.579 -0.184 RESID 373 (Y): C 173.549 173.549 174.003 -0.454 RESID 373 (Y): CA 55.782 55.782 55.809 -0.027 RESID 373 (Y): CB 40.411 40.411 41.084 -0.673 RESID 373 (Y): H 7.570 7.570 7.533 0.037 RESID 374 (V): N 120.887 120.887 123.394 -2.507 RESID 374 (V): HA 4.298 4.298 4.302 -0.004 RESID 374 (V): C 174.289 174.289 174.949 -0.660 RESID 374 (V): CA 61.714 61.714 61.994 -0.280 RESID 374 (V): CB 36.584 36.584 33.965 2.619 RESID 374 (V): H 9.140 9.140 8.689 0.451 RESID 375 (V): N 126.060 126.060 128.842 -2.782 RESID 375 (V): HA 5.415 5.415 4.234 1.181 RESID 375 (V): C 175.803 175.803 176.183 -0.380 RESID 375 (V): CA 60.656 60.656 62.729 -2.073 RESID 375 (V): CB 32.736 32.736 31.782 0.954 RESID 375 (V): H 8.600 8.600 8.624 -0.024 RESID 376 (Y): N 125.706 125.706 125.952 -0.246 RESID 376 (Y): HA 5.422 5.422 5.102 0.320 RESID 376 (Y): C 172.139 172.139 173.736 -1.597 RESID 376 (Y): CA 55.129 55.129 55.423 -0.294 RESID 376 (Y): CB 41.657 41.657 41.020 0.637 RESID 376 (Y): H 9.292 9.292 8.308 0.984 RESID 377 (E): N 122.063 122.063 120.352 1.711 RESID 377 (E): HA 4.714 4.714 3.841 0.873 RESID 377 (E): C 175.011 175.011 175.563 -0.552 RESID 377 (E): CA 55.143 55.143 55.729 -0.586 RESID 377 (E): CB 32.659 32.659 30.565 2.094 RESID 377 (E): H 8.758 8.758 8.694 0.064 RESID 378 (T): N 122.855 122.855 114.505 8.350 RESID 378 (T): HA 4.848 4.848 4.539 0.309 RESID 378 (T): C 173.550 173.550 172.606 0.944 RESID 378 (T): CA 58.732 58.732 60.933 -2.201 RESID 378 (T): CB 70.181 70.181 69.908 0.273 RESID 378 (T): H 9.160 9.160 7.792 1.368 RESID 379 (T): N 116.629 116.629 113.114 3.515 RESID 379 (T): HA 5.145 5.145 4.791 0.354 RESID 379 (T): C 173.973 173.973 172.864 1.109 RESID 379 (T): CA 60.517 60.517 60.462 0.055 RESID 379 (T): CB 71.582 71.582 70.697 0.885 RESID 379 (T): H 8.677 8.677 8.127 0.550 RESID 380 (R): N 124.546 124.546 122.818 1.728 RESID 380 (R): HA 4.308 4.308 4.470 -0.162 RESID 380 (R): C 176.074 176.074 174.733 1.341 RESID 380 (R): CA 55.510 55.510 56.846 -1.336 RESID 380 (R): CB 32.473 32.473 31.029 1.444 RESID 380 (R): H 9.117 9.117 8.575 0.542 RESID 381 (N): HA 4.306 4.306 4.496 -0.190 RESID 381 (N): C 175.444 175.444 175.139 0.305 RESID 381 (N): CA 54.237 54.237 53.329 0.908 RESID 381 (N): CB 37.213 37.213 38.091 -0.878 RESID 382 (G): N 103.015 103.015 106.967 -3.952 RESID 382 (G): C 173.488 173.488 173.696 -0.208 RESID 382 (G): CA 45.473 45.473 46.193 -0.720 RESID 382 (G): H 8.639 8.639 8.668 -0.029 RESID 383 (Q): N 119.903 119.903 118.509 1.394 RESID 383 (Q): HA 5.000 5.000 4.519 0.481 RESID 383 (Q): C 172.730 172.730 173.308 -0.578 RESID 383 (Q): CA 52.691 52.691 52.537 0.154 RESID 383 (Q): CB 30.711 30.711 29.874 0.837 RESID 383 (Q): H 7.697 7.697 7.867 -0.170 RESID 384 (P): HA 4.614 4.614 4.362 0.252 RESID 384 (P): C 175.576 175.576 175.250 0.326 RESID 384 (P): CA 64.002 64.002 63.080 0.922 RESID 384 (P): CB 32.545 32.545 31.943 0.602 RESID 385 (W): N 126.621 126.621 125.747 0.874 RESID 385 (W): HA 4.511 4.511 4.703 -0.192 RESID 385 (W): C 172.096 172.096 172.881 -0.785 RESID 385 (W): CA 56.082 56.082 56.045 0.037 RESID 385 (W): CB 34.174 34.174 33.492 0.682 RESID 385 (W): H 8.063 8.063 7.954 0.109 RESID 386 (Y): N 124.129 124.129 121.195 2.934 RESID 386 (Y): HA 5.218 5.218 4.394 0.824 RESID 386 (Y): C 173.544 173.544 173.902 -0.358 RESID 386 (Y): CA 56.769 56.769 55.926 0.843 RESID 386 (Y): CB 40.433 40.433 38.136 2.297 RESID 386 (Y): H 7.954 7.954 7.436 0.518 RESID 387 (V): N 121.167 121.167 121.898 -0.731 RESID 387 (V): HA 3.863 3.863 4.035 -0.172 RESID 387 (V): C 172.675 172.675 174.960 -2.285 RESID 387 (V): CA 61.257 61.257 61.240 0.017 RESID 387 (V): CB 34.133 34.133 33.278 0.855 RESID 387 (V): H 8.409 8.409 7.662 0.747 RESID 388 (L): N 127.479 127.479 123.159 4.320 RESID 388 (L): HA 5.423 5.423 5.069 0.354 RESID 388 (L): CA 53.496 53.496 53.920 -0.424 RESID 388 (L): CB 44.755 44.755 45.593 -0.838 RESID 388 (L): H 8.200 8.200 8.491 -0.291 RESID 389 (V): N 120.778 120.778 113.675 7.103 RESID 389 (V): HA 5.840 5.840 4.655 1.185 RESID 389 (V): C 174.934 174.934 174.621 0.313 RESID 389 (V): CA 57.827 57.827 60.276 -2.449 RESID 389 (V): CB 33.693 33.693 34.521 -0.828 RESID 389 (V): H 9.314 9.314 8.150 1.164 RESID 390 (S): N 113.588 113.588 120.954 -7.366 RESID 390 (S): HA 4.850 4.850 4.769 0.081 RESID 390 (S): C 174.691 174.691 175.752 -1.061 RESID 390 (S): CA 58.213 58.213 57.548 0.665 RESID 390 (S): CB 66.007 66.007 62.888 3.119 RESID 390 (S): H 8.803 8.803 8.818 -0.015 RESID 391 (G): N 115.161 115.161 117.083 -1.922 RESID 391 (G): C 172.208 172.208 172.727 -0.519 RESID 391 (G): CA 44.325 44.325 46.030 -1.705 RESID 391 (G): H 8.436 8.436 8.090 0.346 RESID 392 (V): N 117.033 117.033 120.160 -3.127 RESID 392 (V): HA 4.480 4.480 4.290 0.190 RESID 392 (V): C 174.635 174.635 173.988 0.647 RESID 392 (V): CA 62.203 62.203 61.059 1.144 RESID 392 (V): CB 34.237 34.237 34.582 -0.345 RESID 392 (V): H 7.188 7.188 7.702 -0.514 RESID 393 (Y): N 124.867 124.867 126.042 -1.175 RESID 393 (Y): HA 4.801 4.801 4.889 -0.088 RESID 393 (Y): C 175.550 175.550 175.784 -0.234 RESID 393 (Y): CA 56.285 56.285 56.946 -0.661 RESID 393 (Y): CB 42.543 42.543 39.905 2.638 RESID 393 (Y): H 9.517 9.517 8.067 1.450 RESID 394 (A): N 124.217 124.217 127.035 -2.818 RESID 394 (A): HA 2.771 2.771 4.030 -1.259 RESID 394 (A): C 175.911 175.911 177.358 -1.447 RESID 394 (A): CA 53.257 53.257 53.844 -0.587 RESID 394 (A): CB 19.021 19.021 19.330 -0.309 RESID 394 (A): H 8.984 8.984 8.571 0.413 RESID 395 (S): N 106.325 106.325 111.208 -4.883 RESID 395 (S): HA 4.769 4.769 4.787 -0.018 RESID 395 (S): C 173.686 173.686 174.006 -0.320 RESID 395 (S): CA 56.031 56.031 57.519 -1.488 RESID 395 (S): CB 66.773 66.773 65.935 0.838 RESID 395 (S): H 7.251 7.251 7.642 -0.391 RESID 396 (K): N 123.531 123.531 122.852 0.679 RESID 396 (K): HA 2.894 2.894 3.755 -0.861 RESID 396 (K): C 178.040 178.040 177.491 0.549 RESID 396 (K): CA 59.543 59.543 58.618 0.925 RESID 396 (K): CB 31.636 31.636 31.796 -0.160 RESID 396 (K): H 8.742 8.742 8.697 0.045 RESID 397 (E): N 118.740 118.740 119.003 -0.263 RESID 397 (E): HA 3.814 3.814 3.990 -0.176 RESID 397 (E): C 179.136 179.136 178.601 0.535 RESID 397 (E): CA 60.077 60.077 59.206 0.871 RESID 397 (E): CB 28.748 28.748 28.709 0.038 RESID 397 (E): H 8.529 8.529 8.498 0.031 RESID 398 (E): N 119.987 119.987 119.143 0.844 RESID 398 (E): HA 3.835 3.835 3.992 -0.157 RESID 398 (E): C 178.564 178.564 177.261 1.303 RESID 398 (E): CA 59.362 59.362 58.664 0.698 RESID 398 (E): CB 30.431 30.431 28.620 1.810 RESID 398 (E): H 7.804 7.804 8.639 -0.835 RESID 399 (A): N 122.630 122.630 120.229 2.401 RESID 399 (A): HA 2.588 2.588 2.802 -0.214 RESID 399 (A): C 177.764 177.764 178.487 -0.723 RESID 399 (A): CA 54.361 54.361 53.496 0.865 RESID 399 (A): CB 17.665 17.665 18.278 -0.613 RESID 399 (A): H 7.294 7.294 7.247 0.047 RESID 400 (K): N 115.403 115.403 118.924 -3.521 RESID 400 (K): HA 3.770 3.770 3.939 -0.169 RESID 400 (K): C 180.700 180.700 178.783 1.917 RESID 400 (K): CA 59.542 59.542 59.126 0.416 RESID 400 (K): CB 31.833 31.833 32.308 -0.475 RESID 400 (K): H 8.001 8.001 8.046 -0.045 RESID 401 (K): N 119.756 119.756 118.278 1.478 RESID 401 (K): HA 3.969 3.969 4.058 -0.089 RESID 401 (K): C 178.347 178.347 177.962 0.385 RESID 401 (K): CA 58.976 58.976 57.999 0.977 RESID 401 (K): CB 32.298 32.298 31.737 0.561 RESID 401 (K): H 7.788 7.788 7.660 0.128 RESID 402 (A): N 120.725 120.725 123.013 -2.288 RESID 402 (A): HA 4.143 4.143 4.048 0.095 RESID 402 (A): C 180.118 180.118 179.145 0.973 RESID 402 (A): CA 53.772 53.772 55.068 -1.296 RESID 402 (A): CB 18.469 18.469 18.196 0.273 RESID 402 (A): H 7.334 7.334 7.025 0.309 RESID 403 (V): N 120.431 120.431 117.434 2.997 RESID 403 (V): HA 3.362 3.362 3.642 -0.280 RESID 403 (V): C 177.205 177.205 177.297 -0.092 RESID 403 (V): CA 66.728 66.728 66.037 0.691 RESID 403 (V): CB 31.733 31.733 31.766 -0.033 RESID 403 (V): H 7.480 7.480 7.508 -0.028 RESID 404 (S): N 110.126 110.126 112.743 -2.617 RESID 404 (S): HA 4.143 4.143 4.180 -0.037 RESID 404 (S): C 174.813 174.813 175.824 -1.011 RESID 404 (S): CA 60.751 60.751 60.953 -0.202 RESID 404 (S): CB 63.287 63.287 63.281 0.006 RESID 404 (S): H 7.326 7.326 8.442 -1.116 RESID 405 (T): N 110.438 110.438 114.869 -4.431 RESID 405 (T): HA 4.461 4.461 4.101 0.360 RESID 405 (T): C 175.081 175.081 175.837 -0.756 RESID 405 (T): CA 61.761 61.761 64.107 -2.346 RESID 405 (T): CB 69.795 69.795 69.094 0.702 RESID 405 (T): H 7.634 7.634 7.497 0.137 RESID 406 (L): N 123.244 123.244 122.409 0.835 RESID 406 (L): HA 4.640 4.640 4.208 0.432 RESID 406 (L): C 174.599 174.599 176.000 -1.401 RESID 406 (L): CA 53.295 53.295 54.249 -0.954 RESID 406 (L): CB 40.709 40.709 41.016 -0.307 RESID 406 (L): H 7.478 7.478 7.518 -0.040 RESID 407 (P): HA 4.493 4.493 4.520 -0.027 RESID 407 (P): C 177.743 177.743 177.265 0.478 RESID 407 (P): CA 63.144 63.144 62.273 0.871 RESID 407 (P): CB 32.921 32.921 32.442 0.479 RESID 408 (A): N 128.809 128.809 122.401 6.408 RESID 408 (A): HA 3.946 3.946 4.056 -0.110 RESID 408 (A): C 180.517 180.517 179.260 1.257 RESID 408 (A): CA 56.505 56.505 55.706 0.799 RESID 408 (A): CB 18.345 18.345 17.991 0.354 RESID 408 (A): H 9.168 9.168 8.619 0.549 RESID 409 (D): N 116.520 116.520 118.995 -2.475 RESID 409 (D): HA 4.462 4.462 4.416 0.046 RESID 409 (D): C 178.081 178.081 178.310 -0.229 RESID 409 (D): CA 56.935 56.935 57.209 -0.274 RESID 409 (D): CB 40.359 40.359 39.770 0.589 RESID 409 (D): H 9.359 9.359 8.703 0.656 RESID 410 (V): N 117.452 117.452 118.192 -0.740 RESID 410 (V): HA 4.089 4.089 4.030 0.059 RESID 410 (V): C 178.675 178.675 178.125 0.550 RESID 410 (V): CA 64.875 64.875 65.541 -0.666 RESID 410 (V): CB 31.285 31.285 31.669 -0.384 RESID 410 (V): H 7.355 7.355 7.746 -0.391 RESID 411 (Q): N 119.387 119.387 120.529 -1.142 RESID 411 (Q): HA 3.644 3.644 3.934 -0.290 RESID 411 (Q): C 179.168 179.168 178.692 0.476 RESID 411 (Q): CA 60.712 60.712 59.103 1.609 RESID 411 (Q): CB 28.510 28.510 28.552 -0.042 RESID 411 (Q): H 8.271 8.271 8.616 -0.345 RESID 412 (A): N 118.634 118.634 122.864 -4.230 RESID 412 (A): HA 4.265 4.265 4.148 0.117 RESID 412 (A): C 177.949 177.949 178.490 -0.541 RESID 412 (A): CA 53.941 53.941 54.508 -0.567 RESID 412 (A): CB 18.327 18.327 18.538 -0.211 RESID 412 (A): H 7.794 7.794 8.819 -1.025 RESID 413 (K): N 115.842 115.842 117.930 -2.088 RESID 413 (K): HA 4.332 4.332 4.101 0.231 RESID 413 (K): C 175.829 175.829 175.991 -0.162 RESID 413 (K): CA 55.370 55.370 56.552 -1.182 RESID 413 (K): CB 31.484 31.484 32.573 -1.089 RESID 413 (K): H 7.398 7.398 7.797 -0.399 RESID 414 (N): N 113.776 113.776 116.286 -2.510 RESID 414 (N): HA 4.536 4.536 4.643 -0.107 RESID 414 (N): C 171.075 171.075 173.568 -2.493 RESID 414 (N): CA 54.063 54.063 53.563 0.499 RESID 414 (N): CB 37.081 37.081 35.964 1.117 RESID 414 (N): H 8.178 8.178 8.022 0.156 RESID 415 (P): HA 5.002 5.002 4.823 0.179 RESID 415 (P): C 175.682 175.682 176.659 -0.977 RESID 415 (P): CA 63.490 63.490 63.769 -0.279 RESID 415 (P): CB 33.585 33.585 32.484 1.101 RESID 416 (W): N 117.925 117.925 120.205 -2.280 RESID 416 (W): HA 5.017 5.017 4.870 0.147 RESID 416 (W): C 173.607 173.607 173.919 -0.312 RESID 416 (W): CA 53.995 53.995 54.798 -0.804 RESID 416 (W): CB 31.507 31.507 30.070 1.437 RESID 416 (W): H 7.921 7.921 8.248 -0.327 RESID 417 (A): N 123.924 123.924 122.817 1.107 RESID 417 (A): HA 4.755 4.755 4.253 0.502 RESID 417 (A): C 174.171 174.171 176.760 -2.589 RESID 417 (A): CA 51.637 51.637 52.698 -1.061 RESID 417 (A): CB 19.468 19.468 19.927 -0.459 RESID 417 (A): H 8.878 8.878 8.588 0.290 RESID 418 (K): N 129.441 129.441 119.967 9.474 RESID 418 (K): HA 5.021 5.021 4.397 0.624 RESID 418 (K): C 173.451 173.451 173.729 -0.278 RESID 418 (K): CA 52.564 52.564 53.429 -0.865 RESID 418 (K): CB 36.983 36.983 33.340 3.643 RESID 418 (K): H 9.235 9.235 8.300 0.935 RESID 419 (P): HA 3.764 3.764 4.266 -0.502 RESID 419 (P): C 178.893 178.893 177.860 1.033 RESID 419 (P): CA 62.895 62.895 62.949 -0.054 RESID 419 (P): CB 32.720 32.720 32.336 0.384 RESID 420 (L): N 126.746 126.746 121.716 5.030 RESID 420 (L): HA 3.803 3.803 4.159 -0.356 RESID 420 (L): C 179.040 179.040 178.430 0.610 RESID 420 (L): CA 57.368 57.368 56.593 0.775 RESID 420 (L): CB 39.941 39.941 41.767 -1.826 RESID 420 (L): H 9.179 9.179 8.678 0.501 RESID 421 (R): N 118.262 118.262 116.528 1.734 RESID 421 (R): HA 4.059 4.059 4.096 -0.037 RESID 421 (R): C 178.140 178.140 176.912 1.228 RESID 421 (R): CA 59.093 59.093 58.039 1.054 RESID 421 (R): CB 29.956 29.956 29.709 0.247 RESID 421 (R): H 8.014 8.014 8.080 -0.066 RESID 422 (Q): N 116.539 116.539 119.767 -3.228 RESID 422 (Q): HA 4.210 4.210 4.224 -0.014 RESID 422 (Q): C 177.594 177.594 177.741 -0.147 RESID 422 (Q): CA 57.733 57.733 58.487 -0.754 RESID 422 (Q): CB 29.178 29.178 29.192 -0.014 RESID 422 (Q): H 7.258 7.258 7.579 -0.321 RESID 423 (V): N 119.665 119.665 121.212 -1.547 RESID 423 (V): HA 3.548 3.548 3.788 -0.240 RESID 423 (V): C 177.040 177.040 177.506 -0.466 RESID 423 (V): CA 65.447 65.447 64.792 0.655 RESID 423 (V): CB 32.553 32.553 31.231 1.322 RESID 423 (V): H 7.090 7.090 7.956 -0.866 RESID 424 (Q): N 115.032 115.032 118.925 -3.893 RESID 424 (Q): HA 3.565 3.565 3.974 -0.409 RESID 424 (Q): C 177.994 177.994 177.654 0.340 RESID 424 (Q): CA 58.883 58.883 58.290 0.593 RESID 424 (Q): CB 27.060 27.060 27.441 -0.381 RESID 424 (Q): H 8.553 8.553 8.335 0.218 RESID 425 (A): N 120.742 120.742 122.442 -1.700 RESID 425 (A): HA 4.158 4.158 4.065 0.093 RESID 425 (A): C 178.545 178.545 179.773 -1.228 RESID 425 (A): CA 54.275 54.275 54.604 -0.329 RESID 425 (A): CB 18.322 18.322 18.832 -0.510 RESID 425 (A): H 7.366 7.366 7.801 -0.435 RESID 426 (D): N 117.066 117.066 119.070 -2.004 RESID 426 (D): HA 4.708 4.708 4.563 0.145 RESID 426 (D): C 176.876 176.876 178.038 -1.162 RESID 426 (D): CA 55.223 55.223 56.051 -0.828 RESID 426 (D): CB 42.500 42.500 41.180 1.320 RESID 426 (D): H 7.628 7.628 8.350 -0.722 RESID 427 (L): N 119.853 119.853 120.699 -0.846 RESID 427 (L): HA 4.299 4.299 4.358 -0.059 RESID 427 (L): C 176.118 176.118 175.431 0.687 RESID 427 (L): CA 54.986 54.986 55.106 -0.120 RESID 427 (L): CB 42.078 42.078 39.895 2.183 RESID 427 (L): H 7.242 7.242 7.628 -0.386 N HA C CA CB H RESID 325 (G): -0.247 ----- -0.220 0.094 ----- 0.062 RESID 326 (S): -1.989 0.291 -0.155 -1.944 0.141 -0.085 RESID 332 (H): ----- 0.565 0.211 0.184 2.364 ----- RESID 333 (G): 2.089 ----- 0.894 0.879 ----- -0.034 RESID 334 (S): 1.037 0.689 0.548 0.207 1.134 0.933 RESID 335 (N): -3.044 0.431 1.585 -1.133 0.535 -0.107 RESID 336 (N): -1.520 -0.037 1.655 0.431 -0.062 -0.035 RESID 337 (N): -1.497 -0.241 1.107 0.243 -0.980 0.563 RESID 338 (G): -2.095 ----- 0.363 0.640 ----- 0.184 RESID 339 (S): -2.219 -0.032 -0.068 1.504 -0.116 -0.335 RESID 340 (L): 0.406 -0.040 -0.221 -0.457 0.118 -0.407 RESID 341 (K): -0.711 -0.296 -0.433 0.532 0.489 0.485 RESID 342 (S): -3.354 0.071 -0.055 -1.262 1.113 0.017 RESID 343 (A): 1.932 -0.254 -0.951 1.595 -0.985 -0.289 RESID 344 (P): ----- 0.001 2.671 0.427 1.320 ----- RESID 345 (S): -0.631 -0.459 -1.841 1.325 0.030 0.519 RESID 346 (S): -5.555 0.200 0.327 -2.335 0.686 -0.847 RESID 347 (H): 5.939 0.448 -2.057 -1.443 1.357 -0.035 RESID 348 (Y): 3.501 0.299 0.170 0.007 1.333 1.319 RESID 349 (T): -0.209 0.183 0.409 -1.829 -0.202 0.390 RESID 350 (L): 0.484 0.439 0.942 -0.423 -0.367 -0.170 RESID 351 (Q): 1.218 -0.070 0.007 0.981 -2.666 0.274 RESID 352 (L): 4.556 -0.548 1.105 1.789 -0.120 0.304 RESID 353 (S): -9.029 -0.254 -1.706 -0.894 -0.117 -0.649 RESID 354 (S): -6.102 0.253 1.166 0.596 0.364 -0.280 RESID 355 (S): -1.313 0.123 -0.106 -0.501 -0.107 2.319 RESID 356 (S): 2.402 -0.710 1.163 1.481 0.362 -0.064 RESID 357 (N): 4.683 -0.222 -0.795 -0.128 0.873 0.227 RESID 358 (Y): 3.050 -1.136 -0.040 0.411 -0.539 -0.853 RESID 359 (D): 0.315 -0.319 2.040 0.063 0.022 -0.981 RESID 360 (N): 3.786 -0.394 0.897 1.327 -0.538 -0.135 RESID 361 (L): -0.791 -0.027 -0.041 -1.108 0.918 -1.060 RESID 362 (N): 0.155 -0.143 -0.184 0.615 1.754 0.532 RESID 363 (G): -0.695 ----- 2.127 1.349 ----- 0.451 RESID 364 (W): 3.491 -0.531 -0.126 2.720 -3.135 -0.026 RESID 365 (A): -3.311 -0.433 0.215 -0.089 -0.741 -0.995 RESID 366 (K): -3.345 0.246 1.662 -0.261 0.606 -0.698 RESID 367 (K): 3.505 -0.140 -0.216 0.403 -0.254 0.565 RESID 368 (E): -0.748 -0.026 -1.473 -2.769 -1.862 -0.414 RESID 369 (N): -0.596 -0.082 0.588 -0.037 -0.013 -0.041 RESID 370 (L): -3.181 0.134 0.699 -0.605 0.707 0.313 RESID 371 (K): -2.219 0.040 -0.133 -0.137 1.121 0.361 RESID 372 (N): -2.082 0.164 0.002 -0.106 -0.637 -0.093 RESID 373 (Y): 0.422 -0.184 -0.454 -0.027 -0.673 0.037 RESID 374 (V): -2.507 -0.004 -0.660 -0.280 2.619 0.451 RESID 375 (V): -2.782 1.181 -0.380 -2.073 0.954 -0.024 RESID 376 (Y): -0.246 0.320 -1.597 -0.294 0.637 0.984 RESID 377 (E): 1.711 0.873 -0.552 -0.586 2.094 0.064 RESID 378 (T): 8.350 0.309 0.944 -2.201 0.273 1.368 RESID 379 (T): 3.515 0.354 1.109 0.055 0.885 0.550 RESID 380 (R): 1.728 -0.162 1.341 -1.336 1.444 0.542 RESID 381 (N): ----- -0.190 0.305 0.908 -0.878 ----- RESID 382 (G): -3.952 ----- -0.208 -0.720 ----- -0.029 RESID 383 (Q): 1.394 0.481 -0.578 0.154 0.837 -0.170 RESID 384 (P): ----- 0.252 0.326 0.922 0.602 ----- RESID 385 (W): 0.874 -0.192 -0.785 0.037 0.682 0.109 RESID 386 (Y): 2.934 0.824 -0.358 0.843 2.297 0.518 RESID 387 (V): -0.731 -0.172 -2.285 0.017 0.855 0.747 RESID 388 (L): 4.320 0.354 ----- -0.424 -0.838 -0.291 RESID 389 (V): 7.103 1.185 0.313 -2.449 -0.828 1.164 RESID 390 (S): -7.366 0.081 -1.061 0.665 3.119 -0.015 RESID 391 (G): -1.922 ----- -0.519 -1.705 ----- 0.346 RESID 392 (V): -3.127 0.190 0.647 1.144 -0.345 -0.514 RESID 393 (Y): -1.175 -0.088 -0.234 -0.661 2.638 1.450 RESID 394 (A): -2.818 -1.259 -1.447 -0.587 -0.309 0.413 RESID 395 (S): -4.883 -0.018 -0.320 -1.488 0.838 -0.391 RESID 396 (K): 0.679 -0.861 0.549 0.925 -0.160 0.045 RESID 397 (E): -0.263 -0.176 0.535 0.871 0.038 0.031 RESID 398 (E): 0.844 -0.157 1.303 0.698 1.810 -0.835 RESID 399 (A): 2.401 -0.214 -0.723 0.865 -0.613 0.047 RESID 400 (K): -3.521 -0.169 1.917 0.416 -0.475 -0.045 RESID 401 (K): 1.478 -0.089 0.385 0.977 0.561 0.128 RESID 402 (A): -2.288 0.095 0.973 -1.296 0.273 0.309 RESID 403 (V): 2.997 -0.280 -0.092 0.691 -0.033 -0.028 RESID 404 (S): -2.617 -0.037 -1.011 -0.202 0.006 -1.116 RESID 405 (T): -4.431 0.360 -0.756 -2.346 0.702 0.137 RESID 406 (L): 0.835 0.432 -1.401 -0.954 -0.307 -0.040 RESID 407 (P): ----- -0.027 0.478 0.871 0.479 ----- RESID 408 (A): 6.408 -0.110 1.257 0.799 0.354 0.549 RESID 409 (D): -2.475 0.046 -0.229 -0.274 0.589 0.656 RESID 410 (V): -0.740 0.059 0.550 -0.666 -0.384 -0.391 RESID 411 (Q): -1.142 -0.290 0.476 1.609 -0.042 -0.345 RESID 412 (A): -4.230 0.117 -0.541 -0.567 -0.211 -1.025 RESID 413 (K): -2.088 0.231 -0.162 -1.182 -1.089 -0.399 RESID 414 (N): -2.510 -0.107 -2.493 0.499 1.117 0.156 RESID 415 (P): ----- 0.179 -0.977 -0.279 1.101 ----- RESID 416 (W): -2.280 0.147 -0.312 -0.804 1.437 -0.327 RESID 417 (A): 1.107 0.502 -2.589 -1.061 -0.459 0.290 RESID 418 (K): 9.474 0.624 -0.278 -0.865 3.643 0.935 RESID 419 (P): ----- -0.502 1.033 -0.054 0.384 ----- RESID 420 (L): 5.030 -0.356 0.610 0.775 -1.826 0.501 RESID 421 (R): 1.734 -0.037 1.228 1.054 0.247 -0.066 RESID 422 (Q): -3.228 -0.014 -0.147 -0.754 -0.014 -0.321 RESID 423 (V): -1.547 -0.240 -0.466 0.655 1.322 -0.866 RESID 424 (Q): -3.893 -0.409 0.340 0.593 -0.381 0.218 RESID 425 (A): -1.700 0.093 -1.228 -0.329 -0.510 -0.435 RESID 426 (D): -2.004 0.145 -1.162 -0.828 1.320 -0.722 RESID 427 (L): -0.846 -0.059 0.687 -0.120 2.183 -0.386 DATA CS_STAT_INFO N RMS: 3.280 ppm Count: 92 Average Difference: 0.235 +/- 3.290 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 105 Average Difference: -0.029 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 98 Average Difference: -0.035 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 99 Average Difference: 0.073 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 93 Average Difference: -0.368 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 92 Average Difference: -0.055 +/- 0.596 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 119.801 2.082 RESID 324 (R): HA 4.344 4.344 4.063 0.281 RESID 324 (R): C 176.887 176.887 175.661 1.226 RESID 324 (R): CA 56.505 56.505 56.177 0.328 RESID 324 (R): CB 30.734 30.734 30.126 0.608 RESID 324 (R): H 8.373 8.373 8.548 -0.175 RESID 325 (G): N 111.231 111.231 108.682 2.549 RESID 325 (G): C 174.037 174.037 173.855 0.182 RESID 325 (G): CA 45.228 45.228 45.254 -0.026 RESID 325 (G): H 8.683 8.683 8.369 0.314 RESID 326 (S): N 115.541 115.541 119.483 -3.942 RESID 326 (S): HA 4.377 4.377 4.421 -0.044 RESID 326 (S): C 174.454 174.454 174.151 0.303 RESID 326 (S): CA 58.315 58.315 57.786 0.529 RESID 326 (S): CB 63.902 63.902 63.961 -0.059 RESID 326 (S): H 8.237 8.237 8.614 -0.377 RESID 332 (H): HA 4.580 4.580 4.178 0.402 RESID 332 (H): C 175.292 175.292 175.163 0.129 RESID 332 (H): CA 55.946 55.946 55.691 0.255 RESID 332 (H): CB 30.123 30.123 29.597 0.526 RESID 333 (G): N 110.527 110.527 110.426 0.101 RESID 333 (G): C 174.126 174.126 173.950 0.176 RESID 333 (G): CA 45.327 45.327 44.801 0.526 RESID 333 (G): H 8.540 8.540 8.466 0.074 RESID 334 (S): N 115.752 115.752 113.699 2.053 RESID 334 (S): HA 4.436 4.436 3.832 0.604 RESID 334 (S): C 174.538 174.538 174.502 0.036 RESID 334 (S): CA 58.486 58.486 57.989 0.497 RESID 334 (S): CB 63.927 63.927 62.625 1.302 RESID 334 (S): H 8.356 8.356 7.069 1.287 RESID 335 (N): N 120.410 120.410 123.544 -3.134 RESID 335 (N): HA 4.729 4.729 4.551 0.178 RESID 335 (N): C 175.116 175.116 175.002 0.114 RESID 335 (N): CA 53.386 53.386 53.901 -0.515 RESID 335 (N): CB 38.668 38.668 38.564 0.104 RESID 335 (N): H 8.575 8.575 8.339 0.236 RESID 336 (N): N 119.094 119.094 118.590 0.504 RESID 336 (N): HA 4.729 4.729 4.419 0.310 RESID 336 (N): C 175.395 175.395 173.216 2.179 RESID 336 (N): CA 53.385 53.385 53.680 -0.295 RESID 336 (N): CB 38.669 38.669 37.582 1.087 RESID 336 (N): H 8.447 8.447 8.640 -0.193 RESID 337 (N): N 118.915 118.915 116.459 2.456 RESID 337 (N): HA 4.534 4.534 4.751 -0.217 RESID 337 (N): C 176.390 176.390 173.909 2.481 RESID 337 (N): CA 53.991 53.991 52.543 1.448 RESID 337 (N): CB 38.621 38.621 40.147 -1.526 RESID 337 (N): H 8.446 8.446 8.006 0.440 RESID 338 (G): N 108.851 108.851 107.970 0.881 RESID 338 (G): C 175.459 175.459 174.288 1.171 RESID 338 (G): CA 46.752 46.752 44.847 1.905 RESID 338 (G): H 8.454 8.454 8.377 0.077 RESID 339 (S): N 116.218 116.218 114.434 1.784 RESID 339 (S): HA 4.229 4.229 4.288 -0.059 RESID 339 (S): C 175.869 175.869 175.774 0.095 RESID 339 (S): CA 59.759 59.759 59.331 0.428 RESID 339 (S): CB 62.973 62.973 63.391 -0.418 RESID 339 (S): H 8.170 8.170 8.518 -0.348 RESID 340 (L): N 121.515 121.515 123.016 -1.501 RESID 340 (L): HA 4.002 4.002 4.072 -0.070 RESID 340 (L): C 178.399 178.399 177.354 1.045 RESID 340 (L): CA 57.151 57.151 56.054 1.097 RESID 340 (L): CB 42.076 42.076 40.891 1.185 RESID 340 (L): H 7.790 7.790 7.923 -0.133 RESID 341 (K): N 117.145 117.145 116.550 0.595 RESID 341 (K): HA 3.808 3.808 4.052 -0.244 RESID 341 (K): C 176.960 176.960 176.985 -0.025 RESID 341 (K): CA 59.192 59.192 57.433 1.759 RESID 341 (K): CB 32.793 32.793 31.032 1.761 RESID 341 (K): H 7.893 7.893 7.236 0.657 RESID 342 (S): N 110.377 110.377 114.565 -4.188 RESID 342 (S): HA 4.369 4.369 4.273 0.096 RESID 342 (S): C 173.735 173.735 174.834 -1.099 RESID 342 (S): CA 58.141 58.141 58.718 -0.577 RESID 342 (S): CB 63.900 63.900 63.374 0.526 RESID 342 (S): H 7.546 7.546 7.688 -0.142 RESID 343 (A): N 125.662 125.662 125.121 0.541 RESID 343 (A): HA 4.362 4.362 4.472 -0.110 RESID 343 (A): C 174.051 174.051 175.045 -0.994 RESID 343 (A): CA 50.572 50.572 49.639 0.933 RESID 343 (A): CB 18.134 18.134 18.739 -0.605 RESID 343 (A): H 6.852 6.852 7.309 -0.457 RESID 344 (P): HA 4.238 4.238 4.438 -0.200 RESID 344 (P): C 178.184 178.184 177.026 1.158 RESID 344 (P): CA 63.082 63.082 62.830 0.252 RESID 344 (P): CB 31.604 31.604 32.649 -1.045 RESID 345 (S): N 118.662 118.662 119.891 -1.229 RESID 345 (S): HA 3.825 3.825 4.190 -0.365 RESID 345 (S): C 174.231 174.231 175.540 -1.309 RESID 345 (S): CA 60.892 60.892 59.187 1.705 RESID 345 (S): CB 63.223 63.223 62.825 0.397 RESID 345 (S): H 8.566 8.566 8.485 0.081 RESID 346 (S): N 111.938 111.938 116.037 -4.099 RESID 346 (S): HA 4.383 4.383 4.272 0.111 RESID 346 (S): C 175.152 175.152 175.108 0.044 RESID 346 (S): CA 58.247 58.247 60.079 -1.832 RESID 346 (S): CB 63.958 63.958 63.095 0.863 RESID 346 (S): H 7.675 7.675 8.088 -0.413 RESID 347 (H): N 122.882 122.882 119.590 3.292 RESID 347 (H): HA 4.850 4.850 4.220 0.630 RESID 347 (H): C 173.574 173.574 174.625 -1.051 RESID 347 (H): CA 56.075 56.075 57.733 -1.657 RESID 347 (H): CB 31.848 31.848 30.495 1.353 RESID 347 (H): H 7.628 7.628 7.381 0.247 RESID 348 (Y): N 117.921 117.921 115.318 2.603 RESID 348 (Y): HA 4.989 4.989 4.624 0.365 RESID 348 (Y): C 174.086 174.086 173.889 0.197 RESID 348 (Y): CA 58.187 58.187 58.446 -0.259 RESID 348 (Y): CB 43.834 43.834 42.913 0.921 RESID 348 (Y): H 9.606 9.606 8.059 1.547 RESID 349 (T): N 115.914 115.914 117.547 -1.633 RESID 349 (T): HA 5.027 5.027 4.720 0.307 RESID 349 (T): C 172.904 172.904 173.719 -0.815 RESID 349 (T): CA 58.835 58.835 61.848 -3.013 RESID 349 (T): CB 70.587 70.587 70.556 0.031 RESID 349 (T): H 8.974 8.974 8.463 0.511 RESID 350 (L): N 123.392 123.392 126.058 -2.666 RESID 350 (L): HA 4.989 4.989 4.164 0.825 RESID 350 (L): C 176.111 176.111 176.090 0.021 RESID 350 (L): CA 53.098 53.098 56.584 -3.486 RESID 350 (L): CB 44.870 44.870 42.735 2.135 RESID 350 (L): H 8.249 8.249 8.631 -0.382 RESID 351 (Q): N 122.797 122.797 114.624 8.173 RESID 351 (Q): HA 4.553 4.553 4.788 -0.235 RESID 351 (Q): C 175.435 175.435 174.401 1.034 RESID 351 (Q): CA 55.943 55.943 54.537 1.406 RESID 351 (Q): CB 27.231 27.231 30.011 -2.780 RESID 351 (Q): H 8.915 8.915 7.969 0.946 RESID 352 (L): N 125.239 125.239 118.740 6.499 RESID 352 (L): HA 4.367 4.367 4.864 -0.497 RESID 352 (L): C 177.250 177.250 175.268 1.982 RESID 352 (L): CA 56.101 56.101 55.420 0.680 RESID 352 (L): CB 43.100 43.100 45.230 -2.130 RESID 352 (L): H 8.920 8.920 8.510 0.410 RESID 353 (S): N 106.816 106.816 110.437 -3.621 RESID 353 (S): HA 4.493 4.493 4.775 -0.282 RESID 353 (S): C 171.831 171.831 172.192 -0.361 RESID 353 (S): CA 57.160 57.160 57.650 -0.490 RESID 353 (S): CB 64.360 64.360 65.687 -1.327 RESID 353 (S): H 7.548 7.548 8.071 -0.523 RESID 354 (S): N 113.518 113.518 113.919 -0.401 RESID 354 (S): HA 5.026 5.026 4.406 0.620 RESID 354 (S): C 172.512 172.512 171.823 0.689 RESID 354 (S): CA 57.285 57.285 57.175 0.110 RESID 354 (S): CB 65.347 65.347 65.412 -0.065 RESID 354 (S): H 8.127 8.127 8.069 0.058 RESID 355 (S): N 114.624 114.624 115.449 -0.825 RESID 355 (S): HA 4.106 4.106 4.034 0.072 RESID 355 (S): C 171.639 171.639 172.023 -0.384 RESID 355 (S): CA 57.276 57.276 58.101 -0.825 RESID 355 (S): CB 64.539 64.539 64.633 -0.094 RESID 355 (S): H 8.616 8.616 6.595 2.021 RESID 356 (S): N 116.467 116.467 116.115 0.352 RESID 356 (S): HA 4.241 4.241 4.929 -0.688 RESID 356 (S): C 173.820 173.820 172.872 0.948 RESID 356 (S): CA 59.074 59.074 58.028 1.046 RESID 356 (S): CB 63.741 63.741 63.528 0.213 RESID 356 (S): H 8.132 8.132 8.340 -0.208 RESID 357 (N): N 122.206 122.206 120.018 2.188 RESID 357 (N): HA 4.921 4.921 4.929 -0.008 RESID 357 (N): C 172.965 172.965 173.802 -0.837 RESID 357 (N): CA 52.447 52.447 53.281 -0.834 RESID 357 (N): CB 40.925 40.925 40.296 0.629 RESID 357 (N): H 8.511 8.511 8.436 0.075 RESID 358 (Y): N 127.519 127.519 124.763 2.756 RESID 358 (Y): HA 2.972 2.972 4.249 -1.277 RESID 358 (Y): C 176.522 176.522 176.849 -0.327 RESID 358 (Y): CA 61.969 61.969 60.778 1.191 RESID 358 (Y): CB 37.711 37.711 39.053 -1.342 RESID 358 (Y): H 8.002 8.002 8.762 -0.760 RESID 359 (D): N 118.658 118.658 119.377 -0.719 RESID 359 (D): HA 4.144 4.144 4.164 -0.020 RESID 359 (D): C 179.804 179.804 178.774 1.030 RESID 359 (D): CA 57.503 57.503 57.779 -0.276 RESID 359 (D): CB 40.178 40.178 40.540 -0.362 RESID 359 (D): H 8.033 8.033 8.669 -0.636 RESID 360 (N): N 119.802 119.802 118.162 1.640 RESID 360 (N): HA 4.303 4.303 4.463 -0.160 RESID 360 (N): C 177.720 177.720 178.002 -0.282 RESID 360 (N): CA 55.450 55.450 55.274 0.176 RESID 360 (N): CB 37.763 37.763 38.713 -0.950 RESID 360 (N): H 8.380 8.380 8.223 0.157 RESID 361 (L): N 121.625 121.625 120.548 1.077 RESID 361 (L): HA 4.097 4.097 4.164 -0.067 RESID 361 (L): C 177.738 177.738 177.935 -0.197 RESID 361 (L): CA 57.565 57.565 57.696 -0.131 RESID 361 (L): CB 42.728 42.728 41.800 0.928 RESID 361 (L): H 7.243 7.243 8.025 -0.782 RESID 362 (N): N 116.601 116.601 118.036 -1.435 RESID 362 (N): HA 4.145 4.145 4.226 -0.081 RESID 362 (N): C 177.253 177.253 177.620 -0.367 RESID 362 (N): CA 56.527 56.527 56.748 -0.221 RESID 362 (N): CB 39.326 39.326 38.061 1.265 RESID 362 (N): H 8.284 8.284 8.028 0.256 RESID 363 (G): N 104.958 104.958 107.660 -2.702 RESID 363 (G): C 176.323 176.323 175.665 0.658 RESID 363 (G): CA 46.839 46.839 47.274 -0.435 RESID 363 (G): H 8.334 8.334 7.853 0.481 RESID 364 (W): N 125.066 125.066 124.370 0.696 RESID 364 (W): HA 4.226 4.226 4.343 -0.117 RESID 364 (W): C 176.509 176.509 177.761 -1.252 RESID 364 (W): CA 61.489 61.489 60.472 1.017 RESID 364 (W): CB 27.876 27.876 29.456 -1.581 RESID 364 (W): H 7.833 7.833 7.399 0.434 RESID 365 (A): N 120.030 120.030 120.833 -0.803 RESID 365 (A): HA 2.994 2.994 3.479 -0.485 RESID 365 (A): C 179.186 179.186 179.679 -0.493 RESID 365 (A): CA 55.001 55.001 55.348 -0.347 RESID 365 (A): CB 17.088 17.088 18.153 -1.065 RESID 365 (A): H 7.701 7.701 8.720 -1.019 RESID 366 (K): N 115.064 115.064 116.511 -1.447 RESID 366 (K): HA 4.033 4.033 4.030 0.003 RESID 366 (K): C 180.830 180.830 178.580 2.250 RESID 366 (K): CA 58.991 58.991 57.802 1.189 RESID 366 (K): CB 32.350 32.350 32.237 0.113 RESID 366 (K): H 7.562 7.562 7.882 -0.320 RESID 367 (K): N 123.180 123.180 120.331 2.849 RESID 367 (K): HA 3.907 3.907 4.010 -0.103 RESID 367 (K): C 178.319 178.319 178.464 -0.145 RESID 367 (K): CA 59.044 59.044 58.580 0.464 RESID 367 (K): CB 32.066 32.066 32.249 -0.183 RESID 367 (K): H 8.067 8.067 7.767 0.300 RESID 368 (E): N 114.882 114.882 114.758 0.124 RESID 368 (E): HA 3.917 3.917 4.058 -0.141 RESID 368 (E): C 174.639 174.639 175.622 -0.983 RESID 368 (E): CA 55.016 55.016 57.001 -1.985 RESID 368 (E): CB 27.677 27.677 29.625 -1.948 RESID 368 (E): H 7.488 7.488 7.398 0.090 RESID 369 (N): N 114.944 114.944 115.448 -0.504 RESID 369 (N): HA 4.272 4.272 4.228 0.044 RESID 369 (N): C 174.759 174.759 174.467 0.292 RESID 369 (N): CA 53.704 53.704 53.550 0.154 RESID 369 (N): CB 37.059 37.059 36.421 0.638 RESID 369 (N): H 7.772 7.772 7.406 0.366 RESID 370 (L): N 116.008 116.008 119.267 -3.259 RESID 370 (L): HA 4.120 4.120 3.881 0.239 RESID 370 (L): C 177.056 177.056 176.738 0.318 RESID 370 (L): CA 55.118 55.118 55.482 -0.364 RESID 370 (L): CB 41.917 41.917 41.267 0.651 RESID 370 (L): H 7.463 7.463 7.302 0.161 RESID 371 (K): N 120.012 120.012 122.289 -2.277 RESID 371 (K): HA 4.560 4.560 4.201 0.359 RESID 371 (K): C 176.481 176.481 175.981 0.500 RESID 371 (K): CA 55.329 55.329 56.050 -0.721 RESID 371 (K): CB 34.555 34.555 32.906 1.649 RESID 371 (K): H 8.518 8.518 7.946 0.572 RESID 372 (N): N 117.610 117.610 119.567 -1.957 RESID 372 (N): HA 4.514 4.514 4.500 0.014 RESID 372 (N): C 173.445 173.445 173.700 -0.255 RESID 372 (N): CA 53.437 53.437 54.609 -1.172 RESID 372 (N): CB 37.932 37.932 37.357 0.575 RESID 372 (N): H 8.734 8.734 8.502 0.232 RESID 373 (Y): N 117.151 117.151 118.542 -1.391 RESID 373 (Y): HA 5.395 5.395 4.885 0.510 RESID 373 (Y): C 173.549 173.549 173.449 0.100 RESID 373 (Y): CA 55.782 55.782 56.378 -0.596 RESID 373 (Y): CB 40.411 40.411 39.605 0.806 RESID 373 (Y): H 7.570 7.570 8.073 -0.503 RESID 374 (V): N 120.887 120.887 122.125 -1.238 RESID 374 (V): HA 4.298 4.298 4.152 0.146 RESID 374 (V): C 174.289 174.289 173.962 0.327 RESID 374 (V): CA 61.714 61.714 60.958 0.756 RESID 374 (V): CB 36.584 36.584 34.251 2.333 RESID 374 (V): H 9.140 9.140 8.438 0.702 RESID 375 (V): N 126.060 126.060 127.153 -1.093 RESID 375 (V): HA 5.415 5.415 4.299 1.116 RESID 375 (V): C 175.803 175.803 175.767 0.036 RESID 375 (V): CA 60.656 60.656 61.947 -1.290 RESID 375 (V): CB 32.736 32.736 31.789 0.947 RESID 375 (V): H 8.600 8.600 8.189 0.411 RESID 376 (Y): N 125.706 125.706 126.180 -0.474 RESID 376 (Y): HA 5.422 5.422 5.003 0.419 RESID 376 (Y): C 172.139 172.139 172.963 -0.824 RESID 376 (Y): CA 55.129 55.129 55.626 -0.497 RESID 376 (Y): CB 41.657 41.657 40.346 1.311 RESID 376 (Y): H 9.292 9.292 8.470 0.822 RESID 377 (E): N 122.063 122.063 119.831 2.232 RESID 377 (E): HA 4.714 4.714 3.806 0.908 RESID 377 (E): C 175.011 175.011 175.079 -0.068 RESID 377 (E): CA 55.143 55.143 54.374 0.769 RESID 377 (E): CB 32.659 32.659 31.674 0.985 RESID 377 (E): H 8.758 8.758 8.446 0.312 RESID 378 (T): N 122.855 122.855 115.475 7.380 RESID 378 (T): HA 4.848 4.848 4.550 0.298 RESID 378 (T): C 173.550 173.550 172.476 1.074 RESID 378 (T): CA 58.732 58.732 60.433 -1.701 RESID 378 (T): CB 70.181 70.181 69.693 0.488 RESID 378 (T): H 9.160 9.160 7.688 1.472 RESID 379 (T): N 116.629 116.629 114.624 2.005 RESID 379 (T): HA 5.145 5.145 4.622 0.523 RESID 379 (T): C 173.973 173.973 173.111 0.862 RESID 379 (T): CA 60.517 60.517 61.452 -0.935 RESID 379 (T): CB 71.582 71.582 70.627 0.955 RESID 379 (T): H 8.677 8.677 8.391 0.286 RESID 380 (R): N 124.546 124.546 125.663 -1.117 RESID 380 (R): HA 4.308 4.308 4.522 -0.214 RESID 380 (R): C 176.074 176.074 174.241 1.833 RESID 380 (R): CA 55.510 55.510 56.611 -1.101 RESID 380 (R): CB 32.473 32.473 31.177 1.296 RESID 380 (R): H 9.117 9.117 8.563 0.554 RESID 381 (N): HA 4.306 4.306 4.459 -0.153 RESID 381 (N): C 175.444 175.444 176.288 -0.844 RESID 381 (N): CA 54.237 54.237 53.402 0.835 RESID 381 (N): CB 37.213 37.213 36.712 0.501 RESID 382 (G): N 103.015 103.015 104.963 -1.948 RESID 382 (G): C 173.488 173.488 173.152 0.336 RESID 382 (G): CA 45.473 45.473 46.274 -0.801 RESID 382 (G): H 8.639 8.639 8.729 -0.090 RESID 383 (Q): N 119.903 119.903 118.665 1.238 RESID 383 (Q): HA 5.000 5.000 4.734 0.266 RESID 383 (Q): C 172.730 172.730 173.427 -0.697 RESID 383 (Q): CA 52.691 52.691 52.627 0.064 RESID 383 (Q): CB 30.711 30.711 30.600 0.111 RESID 383 (Q): H 7.697 7.697 7.956 -0.259 RESID 384 (P): HA 4.614 4.614 4.588 0.026 RESID 384 (P): C 175.576 175.576 175.487 0.089 RESID 384 (P): CA 64.002 64.002 62.895 1.107 RESID 384 (P): CB 32.545 32.545 32.138 0.407 RESID 385 (W): N 126.621 126.621 123.412 3.209 RESID 385 (W): HA 4.511 4.511 4.905 -0.394 RESID 385 (W): C 172.096 172.096 173.640 -1.544 RESID 385 (W): CA 56.082 56.082 56.238 -0.156 RESID 385 (W): CB 34.174 34.174 32.582 1.592 RESID 385 (W): H 8.063 8.063 7.764 0.299 RESID 386 (Y): N 124.129 124.129 122.393 1.736 RESID 386 (Y): HA 5.218 5.218 4.287 0.931 RESID 386 (Y): C 173.544 173.544 174.150 -0.606 RESID 386 (Y): CA 56.769 56.769 56.806 -0.037 RESID 386 (Y): CB 40.433 40.433 37.118 3.315 RESID 386 (Y): H 7.954 7.954 7.807 0.147 RESID 387 (V): N 121.167 121.167 122.058 -0.891 RESID 387 (V): HA 3.863 3.863 4.382 -0.519 RESID 387 (V): C 172.675 172.675 174.481 -1.806 RESID 387 (V): CA 61.257 61.257 60.961 0.297 RESID 387 (V): CB 34.133 34.133 34.198 -0.065 RESID 387 (V): H 8.409 8.409 7.304 1.105 RESID 388 (L): N 127.479 127.479 126.614 0.865 RESID 388 (L): HA 5.423 5.423 4.951 0.472 RESID 388 (L): CA 53.496 53.496 53.603 -0.107 RESID 388 (L): CB 44.755 44.755 44.716 0.039 RESID 388 (L): H 8.200 8.200 8.759 -0.559 RESID 389 (V): N 120.778 120.778 116.910 3.868 RESID 389 (V): HA 5.840 5.840 4.574 1.266 RESID 389 (V): C 174.934 174.934 174.117 0.817 RESID 389 (V): CA 57.827 57.827 59.579 -1.752 RESID 389 (V): CB 33.693 33.693 34.409 -0.716 RESID 389 (V): H 9.314 9.314 8.640 0.674 RESID 390 (S): N 113.588 113.588 117.134 -3.546 RESID 390 (S): HA 4.850 4.850 4.599 0.251 RESID 390 (S): C 174.691 174.691 175.203 -0.512 RESID 390 (S): CA 58.213 58.213 57.826 0.387 RESID 390 (S): CB 66.007 66.007 63.141 2.866 RESID 390 (S): H 8.803 8.803 8.246 0.557 RESID 391 (G): N 115.161 115.161 114.877 0.284 RESID 391 (G): C 172.208 172.208 172.525 -0.317 RESID 391 (G): CA 44.325 44.325 45.551 -1.226 RESID 391 (G): H 8.436 8.436 8.279 0.157 RESID 392 (V): N 117.033 117.033 120.997 -3.964 RESID 392 (V): HA 4.480 4.480 3.942 0.538 RESID 392 (V): C 174.635 174.635 174.702 -0.067 RESID 392 (V): CA 62.203 62.203 61.606 0.597 RESID 392 (V): CB 34.237 34.237 33.581 0.656 RESID 392 (V): H 7.188 7.188 7.882 -0.694 RESID 393 (Y): N 124.867 124.867 125.161 -0.294 RESID 393 (Y): HA 4.801 4.801 4.595 0.206 RESID 393 (Y): C 175.550 175.550 176.275 -0.725 RESID 393 (Y): CA 56.285 56.285 57.941 -1.656 RESID 393 (Y): CB 42.543 42.543 39.365 3.178 RESID 393 (Y): H 9.517 9.517 7.701 1.816 RESID 394 (A): N 124.217 124.217 125.105 -0.888 RESID 394 (A): HA 2.771 2.771 4.176 -1.405 RESID 394 (A): C 175.911 175.911 176.808 -0.897 RESID 394 (A): CA 53.257 53.257 53.062 0.195 RESID 394 (A): CB 19.021 19.021 19.299 -0.278 RESID 394 (A): H 8.984 8.984 8.681 0.303 RESID 395 (S): N 106.325 106.325 110.026 -3.701 RESID 395 (S): HA 4.769 4.769 4.725 0.044 RESID 395 (S): C 173.686 173.686 174.569 -0.883 RESID 395 (S): CA 56.031 56.031 56.988 -0.957 RESID 395 (S): CB 66.773 66.773 65.491 1.282 RESID 395 (S): H 7.251 7.251 7.521 -0.270 RESID 396 (K): N 123.531 123.531 123.072 0.459 RESID 396 (K): HA 2.894 2.894 3.370 -0.476 RESID 396 (K): C 178.040 178.040 177.593 0.447 RESID 396 (K): CA 59.543 59.543 59.188 0.355 RESID 396 (K): CB 31.636 31.636 31.947 -0.311 RESID 396 (K): H 8.742 8.742 8.839 -0.097 RESID 397 (E): N 118.740 118.740 117.184 1.556 RESID 397 (E): HA 3.814 3.814 3.950 -0.136 RESID 397 (E): C 179.136 179.136 178.846 0.290 RESID 397 (E): CA 60.077 60.077 59.188 0.889 RESID 397 (E): CB 28.748 28.748 28.462 0.286 RESID 397 (E): H 8.529 8.529 8.507 0.022 RESID 398 (E): N 119.987 119.987 119.044 0.943 RESID 398 (E): HA 3.835 3.835 4.097 -0.262 RESID 398 (E): C 178.564 178.564 177.718 0.846 RESID 398 (E): CA 59.362 59.362 57.614 1.748 RESID 398 (E): CB 30.431 30.431 29.651 0.780 RESID 398 (E): H 7.804 7.804 7.694 0.110 RESID 399 (A): N 122.630 122.630 123.072 -0.442 RESID 399 (A): HA 2.588 2.588 3.021 -0.433 RESID 399 (A): C 177.764 177.764 179.439 -1.675 RESID 399 (A): CA 54.361 54.361 55.141 -0.780 RESID 399 (A): CB 17.665 17.665 18.040 -0.374 RESID 399 (A): H 7.294 7.294 7.204 0.090 RESID 400 (K): N 115.403 115.403 118.485 -3.082 RESID 400 (K): HA 3.770 3.770 3.869 -0.099 RESID 400 (K): C 180.700 180.700 178.840 1.860 RESID 400 (K): CA 59.542 59.542 58.967 0.575 RESID 400 (K): CB 31.833 31.833 31.759 0.074 RESID 400 (K): H 8.001 8.001 7.769 0.232 RESID 401 (K): N 119.756 119.756 120.010 -0.254 RESID 401 (K): HA 3.969 3.969 3.990 -0.021 RESID 401 (K): C 178.347 178.347 177.866 0.481 RESID 401 (K): CA 58.976 58.976 58.534 0.442 RESID 401 (K): CB 32.298 32.298 31.842 0.456 RESID 401 (K): H 7.788 7.788 7.618 0.170 RESID 402 (A): N 120.725 120.725 121.251 -0.526 RESID 402 (A): HA 4.143 4.143 3.983 0.160 RESID 402 (A): C 180.118 180.118 179.208 0.910 RESID 402 (A): CA 53.772 53.772 54.914 -1.142 RESID 402 (A): CB 18.469 18.469 17.913 0.556 RESID 402 (A): H 7.334 7.334 7.608 -0.274 RESID 403 (V): N 120.431 120.431 118.833 1.598 RESID 403 (V): HA 3.362 3.362 3.635 -0.273 RESID 403 (V): C 177.205 177.205 177.263 -0.058 RESID 403 (V): CA 66.728 66.728 65.867 0.861 RESID 403 (V): CB 31.733 31.733 31.546 0.187 RESID 403 (V): H 7.480 7.480 7.580 -0.100 RESID 404 (S): N 110.126 110.126 111.761 -1.635 RESID 404 (S): HA 4.143 4.143 4.210 -0.067 RESID 404 (S): C 174.813 174.813 175.922 -1.109 RESID 404 (S): CA 60.751 60.751 60.955 -0.203 RESID 404 (S): CB 63.287 63.287 62.944 0.343 RESID 404 (S): H 7.326 7.326 8.218 -0.892 RESID 405 (T): N 110.438 110.438 113.519 -3.081 RESID 405 (T): HA 4.461 4.461 4.113 0.348 RESID 405 (T): C 175.081 175.081 175.555 -0.474 RESID 405 (T): CA 61.761 61.761 64.091 -2.330 RESID 405 (T): CB 69.795 69.795 69.130 0.665 RESID 405 (T): H 7.634 7.634 7.254 0.380 RESID 406 (L): N 123.244 123.244 123.948 -0.704 RESID 406 (L): HA 4.640 4.640 4.309 0.331 RESID 406 (L): C 174.599 174.599 175.724 -1.125 RESID 406 (L): CA 53.295 53.295 54.206 -0.911 RESID 406 (L): CB 40.709 40.709 41.261 -0.552 RESID 406 (L): H 7.478 7.478 7.762 -0.284 RESID 407 (P): HA 4.493 4.493 4.528 -0.035 RESID 407 (P): C 177.743 177.743 177.271 0.472 RESID 407 (P): CA 63.144 63.144 62.213 0.931 RESID 407 (P): CB 32.921 32.921 32.493 0.428 RESID 408 (A): N 128.809 128.809 122.925 5.884 RESID 408 (A): HA 3.946 3.946 4.019 -0.073 RESID 408 (A): C 180.517 180.517 179.369 1.148 RESID 408 (A): CA 56.505 56.505 55.738 0.767 RESID 408 (A): CB 18.345 18.345 18.155 0.190 RESID 408 (A): H 9.168 9.168 8.646 0.522 RESID 409 (D): N 116.520 116.520 118.535 -2.015 RESID 409 (D): HA 4.462 4.462 4.449 0.013 RESID 409 (D): C 178.081 178.081 177.516 0.565 RESID 409 (D): CA 56.935 56.935 57.083 -0.148 RESID 409 (D): CB 40.359 40.359 40.413 -0.054 RESID 409 (D): H 9.359 9.359 8.505 0.854 RESID 410 (V): N 117.452 117.452 118.591 -1.139 RESID 410 (V): HA 4.089 4.089 4.134 -0.045 RESID 410 (V): C 178.675 178.675 177.981 0.694 RESID 410 (V): CA 64.875 64.875 65.569 -0.694 RESID 410 (V): CB 31.285 31.285 32.414 -1.129 RESID 410 (V): H 7.355 7.355 7.407 -0.052 RESID 411 (Q): N 119.387 119.387 120.521 -1.134 RESID 411 (Q): HA 3.644 3.644 4.152 -0.508 RESID 411 (Q): C 179.168 179.168 178.180 0.988 RESID 411 (Q): CA 60.712 60.712 58.497 2.215 RESID 411 (Q): CB 28.510 28.510 28.746 -0.236 RESID 411 (Q): H 8.271 8.271 8.302 -0.031 RESID 412 (A): N 118.634 118.634 122.340 -3.706 RESID 412 (A): HA 4.265 4.265 4.274 -0.009 RESID 412 (A): C 177.949 177.949 178.328 -0.379 RESID 412 (A): CA 53.941 53.941 53.839 0.102 RESID 412 (A): CB 18.327 18.327 18.456 -0.129 RESID 412 (A): H 7.794 7.794 8.596 -0.802 RESID 413 (K): N 115.842 115.842 118.344 -2.502 RESID 413 (K): HA 4.332 4.332 4.287 0.045 RESID 413 (K): C 175.829 175.829 176.507 -0.678 RESID 413 (K): CA 55.370 55.370 54.999 0.371 RESID 413 (K): CB 31.484 31.484 32.431 -0.947 RESID 413 (K): H 7.398 7.398 7.470 -0.072 RESID 414 (N): N 113.776 113.776 117.543 -3.767 RESID 414 (N): HA 4.536 4.536 4.481 0.055 RESID 414 (N): C 171.075 171.075 173.215 -2.140 RESID 414 (N): CA 54.063 54.063 53.239 0.824 RESID 414 (N): CB 37.081 37.081 36.919 0.162 RESID 414 (N): H 8.178 8.178 7.863 0.315 RESID 415 (P): HA 5.002 5.002 4.635 0.367 RESID 415 (P): C 175.682 175.682 176.206 -0.524 RESID 415 (P): CA 63.490 63.490 63.497 -0.007 RESID 415 (P): CB 33.585 33.585 32.192 1.393 RESID 416 (W): N 117.925 117.925 120.512 -2.587 RESID 416 (W): HA 5.017 5.017 4.935 0.082 RESID 416 (W): C 173.607 173.607 174.811 -1.204 RESID 416 (W): CA 53.995 53.995 54.826 -0.831 RESID 416 (W): CB 31.507 31.507 30.039 1.468 RESID 416 (W): H 7.921 7.921 8.151 -0.230 RESID 417 (A): N 123.924 123.924 126.436 -2.512 RESID 417 (A): HA 4.755 4.755 4.193 0.562 RESID 417 (A): C 174.171 174.171 175.745 -1.574 RESID 417 (A): CA 51.637 51.637 52.346 -0.709 RESID 417 (A): CB 19.468 19.468 19.841 -0.373 RESID 417 (A): H 8.878 8.878 8.224 0.654 RESID 418 (K): N 129.441 129.441 121.072 8.369 RESID 418 (K): HA 5.021 5.021 4.628 0.393 RESID 418 (K): C 173.451 173.451 173.870 -0.419 RESID 418 (K): CA 52.564 52.564 53.800 -1.236 RESID 418 (K): CB 36.983 36.983 33.584 3.399 RESID 418 (K): H 9.235 9.235 8.402 0.833 RESID 419 (P): HA 3.764 3.764 4.309 -0.545 RESID 419 (P): C 178.893 178.893 177.837 1.056 RESID 419 (P): CA 62.895 62.895 62.766 0.129 RESID 419 (P): CB 32.720 32.720 32.467 0.253 RESID 420 (L): N 126.746 126.746 122.293 4.453 RESID 420 (L): HA 3.803 3.803 4.111 -0.308 RESID 420 (L): C 179.040 179.040 178.692 0.348 RESID 420 (L): CA 57.368 57.368 56.436 0.932 RESID 420 (L): CB 39.941 39.941 41.930 -1.989 RESID 420 (L): H 9.179 9.179 8.436 0.743 RESID 421 (R): N 118.262 118.262 117.889 0.373 RESID 421 (R): HA 4.059 4.059 3.810 0.249 RESID 421 (R): C 178.140 178.140 177.653 0.487 RESID 421 (R): CA 59.093 59.093 59.064 0.029 RESID 421 (R): CB 29.956 29.956 29.761 0.195 RESID 421 (R): H 8.014 8.014 8.561 -0.547 RESID 422 (Q): N 116.539 116.539 116.837 -0.298 RESID 422 (Q): HA 4.210 4.210 4.184 0.026 RESID 422 (Q): C 177.594 177.594 178.031 -0.437 RESID 422 (Q): CA 57.733 57.733 58.288 -0.555 RESID 422 (Q): CB 29.178 29.178 29.028 0.150 RESID 422 (Q): H 7.258 7.258 7.519 -0.261 RESID 423 (V): N 119.665 119.665 121.166 -1.501 RESID 423 (V): HA 3.548 3.548 3.854 -0.306 RESID 423 (V): C 177.040 177.040 178.322 -1.282 RESID 423 (V): CA 65.447 65.447 65.776 -0.329 RESID 423 (V): CB 32.553 32.553 30.683 1.870 RESID 423 (V): H 7.090 7.090 7.910 -0.820 RESID 424 (Q): N 115.032 115.032 117.197 -2.165 RESID 424 (Q): HA 3.565 3.565 3.890 -0.325 RESID 424 (Q): C 177.994 177.994 177.562 0.432 RESID 424 (Q): CA 58.883 58.883 58.124 0.759 RESID 424 (Q): CB 27.060 27.060 27.708 -0.648 RESID 424 (Q): H 8.553 8.553 7.816 0.737 RESID 425 (A): N 120.742 120.742 121.877 -1.135 RESID 425 (A): HA 4.158 4.158 4.105 0.053 RESID 425 (A): C 178.545 178.545 178.816 -0.271 RESID 425 (A): CA 54.275 54.275 55.130 -0.855 RESID 425 (A): CB 18.322 18.322 18.358 -0.036 RESID 425 (A): H 7.366 7.366 8.210 -0.844 RESID 426 (D): N 117.066 117.066 118.680 -1.614 RESID 426 (D): HA 4.708 4.708 4.462 0.246 RESID 426 (D): C 176.876 176.876 178.322 -1.446 RESID 426 (D): CA 55.223 55.223 55.964 -0.741 RESID 426 (D): CB 42.500 42.500 40.444 2.056 RESID 426 (D): H 7.628 7.628 7.912 -0.284 RESID 427 (L): N 119.853 119.853 121.345 -1.492 RESID 427 (L): HA 4.299 4.299 4.301 -0.002 RESID 427 (L): C 176.118 176.118 176.073 0.045 RESID 427 (L): CA 54.986 54.986 54.139 0.847 RESID 427 (L): CB 42.078 42.078 41.030 1.048 RESID 427 (L): H 7.242 7.242 7.893 -0.651 N HA C CA CB H RESID 325 (G): 2.549 ----- 0.182 -0.026 ----- 0.314 RESID 326 (S): -3.942 -0.044 0.303 0.529 -0.059 -0.377 RESID 332 (H): ----- 0.402 0.129 0.255 0.526 ----- RESID 333 (G): 0.101 ----- 0.176 0.526 ----- 0.074 RESID 334 (S): 2.053 0.604 0.036 0.497 1.302 1.287 RESID 335 (N): -3.134 0.178 0.114 -0.515 0.104 0.236 RESID 336 (N): 0.504 0.310 2.179 -0.295 1.087 -0.193 RESID 337 (N): 2.456 -0.217 2.481 1.448 -1.526 0.440 RESID 338 (G): 0.881 ----- 1.171 1.905 ----- 0.077 RESID 339 (S): 1.784 -0.059 0.095 0.428 -0.418 -0.348 RESID 340 (L): -1.501 -0.070 1.045 1.097 1.185 -0.133 RESID 341 (K): 0.595 -0.244 -0.025 1.759 1.761 0.657 RESID 342 (S): -4.188 0.096 -1.099 -0.577 0.526 -0.142 RESID 343 (A): 0.541 -0.110 -0.994 0.933 -0.605 -0.457 RESID 344 (P): ----- -0.200 1.158 0.252 -1.045 ----- RESID 345 (S): -1.229 -0.365 -1.309 1.705 0.397 0.081 RESID 346 (S): -4.099 0.111 0.044 -1.832 0.863 -0.413 RESID 347 (H): 3.292 0.630 -1.051 -1.657 1.353 0.247 RESID 348 (Y): 2.603 0.365 0.197 -0.259 0.921 1.547 RESID 349 (T): -1.633 0.307 -0.815 -3.013 0.031 0.511 RESID 350 (L): -2.666 0.825 0.021 -3.486 2.135 -0.382 RESID 351 (Q): 8.173 -0.235 1.034 1.406 -2.780 0.946 RESID 352 (L): 6.499 -0.497 1.982 0.680 -2.130 0.410 RESID 353 (S): -3.621 -0.282 -0.361 -0.490 -1.327 -0.523 RESID 354 (S): -0.401 0.620 0.689 0.110 -0.065 0.058 RESID 355 (S): -0.825 0.072 -0.384 -0.825 -0.094 2.021 RESID 356 (S): 0.352 -0.688 0.948 1.046 0.213 -0.208 RESID 357 (N): 2.188 -0.008 -0.837 -0.834 0.629 0.075 RESID 358 (Y): 2.756 -1.277 -0.327 1.191 -1.342 -0.760 RESID 359 (D): -0.719 -0.020 1.030 -0.276 -0.362 -0.636 RESID 360 (N): 1.640 -0.160 -0.282 0.176 -0.950 0.157 RESID 361 (L): 1.077 -0.067 -0.197 -0.131 0.928 -0.782 RESID 362 (N): -1.435 -0.081 -0.367 -0.221 1.265 0.256 RESID 363 (G): -2.702 ----- 0.658 -0.435 ----- 0.481 RESID 364 (W): 0.696 -0.117 -1.252 1.017 -1.581 0.434 RESID 365 (A): -0.803 -0.485 -0.493 -0.347 -1.065 -1.019 RESID 366 (K): -1.447 0.003 2.250 1.189 0.113 -0.320 RESID 367 (K): 2.849 -0.103 -0.145 0.464 -0.183 0.300 RESID 368 (E): 0.124 -0.141 -0.983 -1.985 -1.948 0.090 RESID 369 (N): -0.504 0.044 0.292 0.154 0.638 0.366 RESID 370 (L): -3.259 0.239 0.318 -0.364 0.651 0.161 RESID 371 (K): -2.277 0.359 0.500 -0.721 1.649 0.572 RESID 372 (N): -1.957 0.014 -0.255 -1.172 0.575 0.232 RESID 373 (Y): -1.391 0.510 0.100 -0.596 0.806 -0.503 RESID 374 (V): -1.238 0.146 0.327 0.756 2.333 0.702 RESID 375 (V): -1.093 1.116 0.036 -1.290 0.947 0.411 RESID 376 (Y): -0.474 0.419 -0.824 -0.497 1.311 0.822 RESID 377 (E): 2.232 0.908 -0.068 0.769 0.985 0.312 RESID 378 (T): 7.380 0.298 1.074 -1.701 0.488 1.472 RESID 379 (T): 2.005 0.523 0.862 -0.935 0.955 0.286 RESID 380 (R): -1.117 -0.214 1.833 -1.101 1.296 0.554 RESID 381 (N): ----- -0.153 -0.844 0.835 0.501 ----- RESID 382 (G): -1.948 ----- 0.336 -0.801 ----- -0.090 RESID 383 (Q): 1.238 0.266 -0.697 0.064 0.111 -0.259 RESID 384 (P): ----- 0.026 0.089 1.107 0.407 ----- RESID 385 (W): 3.209 -0.394 -1.544 -0.156 1.592 0.299 RESID 386 (Y): 1.736 0.931 -0.606 -0.037 3.315 0.147 RESID 387 (V): -0.891 -0.519 -1.806 0.297 -0.065 1.105 RESID 388 (L): 0.865 0.472 ----- -0.107 0.039 -0.559 RESID 389 (V): 3.868 1.266 0.817 -1.752 -0.716 0.674 RESID 390 (S): -3.546 0.251 -0.512 0.387 2.866 0.557 RESID 391 (G): 0.284 ----- -0.317 -1.226 ----- 0.157 RESID 392 (V): -3.964 0.538 -0.067 0.597 0.656 -0.694 RESID 393 (Y): -0.294 0.206 -0.725 -1.656 3.178 1.816 RESID 394 (A): -0.888 -1.405 -0.897 0.195 -0.278 0.303 RESID 395 (S): -3.701 0.044 -0.883 -0.957 1.282 -0.270 RESID 396 (K): 0.459 -0.476 0.447 0.355 -0.311 -0.097 RESID 397 (E): 1.556 -0.136 0.290 0.889 0.286 0.022 RESID 398 (E): 0.943 -0.262 0.846 1.748 0.780 0.110 RESID 399 (A): -0.442 -0.433 -1.675 -0.780 -0.374 0.090 RESID 400 (K): -3.082 -0.099 1.860 0.575 0.074 0.232 RESID 401 (K): -0.254 -0.021 0.481 0.442 0.456 0.170 RESID 402 (A): -0.526 0.160 0.910 -1.142 0.556 -0.274 RESID 403 (V): 1.598 -0.273 -0.058 0.861 0.187 -0.100 RESID 404 (S): -1.635 -0.067 -1.109 -0.203 0.343 -0.892 RESID 405 (T): -3.081 0.348 -0.474 -2.330 0.665 0.380 RESID 406 (L): -0.704 0.331 -1.125 -0.911 -0.552 -0.284 RESID 407 (P): ----- -0.035 0.472 0.931 0.428 ----- RESID 408 (A): 5.884 -0.073 1.148 0.767 0.190 0.522 RESID 409 (D): -2.015 0.013 0.565 -0.148 -0.054 0.854 RESID 410 (V): -1.139 -0.045 0.694 -0.694 -1.129 -0.052 RESID 411 (Q): -1.134 -0.508 0.988 2.215 -0.236 -0.031 RESID 412 (A): -3.706 -0.009 -0.379 0.102 -0.129 -0.802 RESID 413 (K): -2.502 0.045 -0.678 0.371 -0.947 -0.072 RESID 414 (N): -3.767 0.055 -2.140 0.824 0.162 0.315 RESID 415 (P): ----- 0.367 -0.524 -0.007 1.393 ----- RESID 416 (W): -2.587 0.082 -1.204 -0.831 1.468 -0.230 RESID 417 (A): -2.512 0.562 -1.574 -0.709 -0.373 0.654 RESID 418 (K): 8.369 0.393 -0.419 -1.236 3.399 0.833 RESID 419 (P): ----- -0.545 1.056 0.129 0.253 ----- RESID 420 (L): 4.453 -0.308 0.348 0.932 -1.989 0.743 RESID 421 (R): 0.373 0.249 0.487 0.029 0.195 -0.547 RESID 422 (Q): -0.298 0.026 -0.437 -0.555 0.150 -0.261 RESID 423 (V): -1.501 -0.306 -1.282 -0.329 1.870 -0.820 RESID 424 (Q): -2.165 -0.325 0.432 0.759 -0.648 0.737 RESID 425 (A): -1.135 0.053 -0.271 -0.855 -0.036 -0.844 RESID 426 (D): -1.614 0.246 -1.446 -0.741 2.056 -0.284 RESID 427 (L): -1.492 -0.002 0.045 0.847 1.048 -0.651 DATA CS_STAT_INFO N RMS: 2.689 ppm Count: 92 Average Difference: 0.086 +/- 2.703 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 105 Average Difference: -0.064 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 98 Average Difference: -0.011 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 99 Average Difference: 0.069 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 93 Average Difference: -0.357 +/- 1.147 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 92 Average Difference: -0.129 +/- 0.594 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 119.203 2.680 RESID 324 (R): HA 4.344 4.344 4.448 -0.104 RESID 324 (R): C 176.887 176.887 176.075 0.812 RESID 324 (R): CA 56.505 56.505 56.324 0.181 RESID 324 (R): CB 30.734 30.734 30.464 0.270 RESID 324 (R): H 8.373 8.373 8.234 0.139 RESID 325 (G): N 111.231 111.231 110.282 0.949 RESID 325 (G): C 174.037 174.037 173.621 0.416 RESID 325 (G): CA 45.228 45.228 44.583 0.645 RESID 325 (G): H 8.683 8.683 7.642 1.041 RESID 326 (S): N 115.541 115.541 116.043 -0.502 RESID 326 (S): HA 4.377 4.377 4.020 0.357 RESID 326 (S): C 174.454 174.454 173.845 0.609 RESID 326 (S): CA 58.315 58.315 58.696 -0.381 RESID 326 (S): CB 63.902 63.902 62.848 1.054 RESID 326 (S): H 8.237 8.237 8.248 -0.011 RESID 332 (H): HA 4.580 4.580 3.852 0.728 RESID 332 (H): C 175.292 175.292 176.083 -0.791 RESID 332 (H): CA 55.946 55.946 57.263 -1.317 RESID 332 (H): CB 30.123 30.123 28.451 1.672 RESID 333 (G): N 110.527 110.527 109.124 1.403 RESID 333 (G): C 174.126 174.126 173.492 0.634 RESID 333 (G): CA 45.327 45.327 44.998 0.329 RESID 333 (G): H 8.540 8.540 8.381 0.159 RESID 334 (S): N 115.752 115.752 114.160 1.592 RESID 334 (S): HA 4.436 4.436 3.621 0.815 RESID 334 (S): C 174.538 174.538 172.990 1.548 RESID 334 (S): CA 58.486 58.486 59.484 -0.998 RESID 334 (S): CB 63.927 63.927 62.593 1.333 RESID 334 (S): H 8.356 8.356 6.105 2.251 RESID 335 (N): N 120.410 120.410 119.739 0.671 RESID 335 (N): HA 4.729 4.729 4.662 0.067 RESID 335 (N): C 175.116 175.116 174.279 0.837 RESID 335 (N): CA 53.386 53.386 53.014 0.372 RESID 335 (N): CB 38.668 38.668 38.762 -0.094 RESID 335 (N): H 8.575 8.575 8.375 0.200 RESID 336 (N): N 119.094 119.094 119.636 -0.542 RESID 336 (N): HA 4.729 4.729 4.390 0.339 RESID 336 (N): C 175.395 175.395 174.104 1.291 RESID 336 (N): CA 53.385 53.385 53.500 -0.115 RESID 336 (N): CB 38.669 38.669 37.819 0.850 RESID 336 (N): H 8.447 8.447 8.557 -0.110 RESID 337 (N): N 118.915 118.915 118.597 0.318 RESID 337 (N): HA 4.534 4.534 4.729 -0.195 RESID 337 (N): C 176.390 176.390 175.664 0.726 RESID 337 (N): CA 53.991 53.991 53.645 0.346 RESID 337 (N): CB 38.621 38.621 38.906 -0.285 RESID 337 (N): H 8.446 8.446 8.446 -0.000 RESID 338 (G): N 108.851 108.851 108.906 -0.055 RESID 338 (G): C 175.459 175.459 174.818 0.641 RESID 338 (G): CA 46.752 46.752 45.426 1.326 RESID 338 (G): H 8.454 8.454 8.631 -0.177 RESID 339 (S): N 116.218 116.218 115.120 1.098 RESID 339 (S): HA 4.229 4.229 4.373 -0.144 RESID 339 (S): C 175.869 175.869 175.368 0.501 RESID 339 (S): CA 59.759 59.759 59.638 0.121 RESID 339 (S): CB 62.973 62.973 63.144 -0.171 RESID 339 (S): H 8.170 8.170 8.309 -0.139 RESID 340 (L): N 121.515 121.515 122.396 -0.881 RESID 340 (L): HA 4.002 4.002 4.230 -0.228 RESID 340 (L): C 178.399 178.399 178.098 0.301 RESID 340 (L): CA 57.151 57.151 56.956 0.195 RESID 340 (L): CB 42.076 42.076 41.633 0.443 RESID 340 (L): H 7.790 7.790 7.680 0.110 RESID 341 (K): N 117.145 117.145 117.735 -0.590 RESID 341 (K): HA 3.808 3.808 3.997 -0.189 RESID 341 (K): C 176.960 176.960 178.146 -1.186 RESID 341 (K): CA 59.192 59.192 58.437 0.755 RESID 341 (K): CB 32.793 32.793 32.104 0.689 RESID 341 (K): H 7.893 7.893 8.293 -0.400 RESID 342 (S): N 110.377 110.377 115.709 -5.332 RESID 342 (S): HA 4.369 4.369 4.356 0.013 RESID 342 (S): C 173.735 173.735 173.202 0.533 RESID 342 (S): CA 58.141 58.141 58.462 -0.321 RESID 342 (S): CB 63.900 63.900 61.969 1.931 RESID 342 (S): H 7.546 7.546 7.946 -0.400 RESID 343 (A): N 125.662 125.662 124.079 1.583 RESID 343 (A): HA 4.362 4.362 4.578 -0.216 RESID 343 (A): C 174.051 174.051 174.600 -0.549 RESID 343 (A): CA 50.572 50.572 49.870 0.702 RESID 343 (A): CB 18.134 18.134 20.073 -1.939 RESID 343 (A): H 6.852 6.852 7.700 -0.848 RESID 344 (P): HA 4.238 4.238 4.375 -0.137 RESID 344 (P): C 178.184 178.184 176.294 1.890 RESID 344 (P): CA 63.082 63.082 62.595 0.487 RESID 344 (P): CB 31.604 31.604 30.997 0.607 RESID 345 (S): N 118.662 118.662 120.517 -1.855 RESID 345 (S): HA 3.825 3.825 4.270 -0.445 RESID 345 (S): C 174.231 174.231 174.889 -0.658 RESID 345 (S): CA 60.892 60.892 59.369 1.523 RESID 345 (S): CB 63.223 63.223 62.894 0.329 RESID 345 (S): H 8.566 8.566 8.274 0.292 RESID 346 (S): N 111.938 111.938 115.019 -3.081 RESID 346 (S): HA 4.383 4.383 4.444 -0.061 RESID 346 (S): C 175.152 175.152 174.973 0.179 RESID 346 (S): CA 58.247 58.247 59.053 -0.806 RESID 346 (S): CB 63.958 63.958 63.397 0.561 RESID 346 (S): H 7.675 7.675 8.115 -0.440 RESID 347 (H): N 122.882 122.882 121.203 1.679 RESID 347 (H): HA 4.850 4.850 4.705 0.145 RESID 347 (H): C 173.574 173.574 174.930 -1.356 RESID 347 (H): CA 56.075 56.075 55.919 0.156 RESID 347 (H): CB 31.848 31.848 30.713 1.135 RESID 347 (H): H 7.628 7.628 7.274 0.354 RESID 348 (Y): N 117.921 117.921 120.695 -2.774 RESID 348 (Y): HA 4.989 4.989 4.692 0.297 RESID 348 (Y): C 174.086 174.086 175.285 -1.199 RESID 348 (Y): CA 58.187 58.187 57.564 0.623 RESID 348 (Y): CB 43.834 43.834 41.950 1.884 RESID 348 (Y): H 9.606 9.606 8.480 1.126 RESID 349 (T): N 115.914 115.914 115.118 0.796 RESID 349 (T): HA 5.027 5.027 4.721 0.306 RESID 349 (T): C 172.904 172.904 173.590 -0.686 RESID 349 (T): CA 58.835 58.835 61.335 -2.500 RESID 349 (T): CB 70.587 70.587 69.073 1.514 RESID 349 (T): H 8.974 8.974 8.247 0.727 RESID 350 (L): N 123.392 123.392 126.525 -3.133 RESID 350 (L): HA 4.989 4.989 4.188 0.801 RESID 350 (L): C 176.111 176.111 175.864 0.247 RESID 350 (L): CA 53.098 53.098 55.721 -2.623 RESID 350 (L): CB 44.870 44.870 42.414 2.456 RESID 350 (L): H 8.249 8.249 8.488 -0.239 RESID 351 (Q): N 122.797 122.797 115.911 6.886 RESID 351 (Q): HA 4.553 4.553 4.931 -0.378 RESID 351 (Q): C 175.435 175.435 176.324 -0.889 RESID 351 (Q): CA 55.943 55.943 54.657 1.286 RESID 351 (Q): CB 27.231 27.231 31.761 -4.530 RESID 351 (Q): H 8.915 8.915 8.057 0.858 RESID 352 (L): N 125.239 125.239 126.253 -1.014 RESID 352 (L): HA 4.367 4.367 4.521 -0.154 RESID 352 (L): C 177.250 177.250 176.918 0.332 RESID 352 (L): CA 56.101 56.101 56.864 -0.763 RESID 352 (L): CB 43.100 43.100 43.075 0.025 RESID 352 (L): H 8.920 8.920 8.449 0.471 RESID 353 (S): N 106.816 106.816 109.708 -2.892 RESID 353 (S): HA 4.493 4.493 4.545 -0.052 RESID 353 (S): C 171.831 171.831 172.379 -0.548 RESID 353 (S): CA 57.160 57.160 57.795 -0.635 RESID 353 (S): CB 64.360 64.360 64.412 -0.052 RESID 353 (S): H 7.548 7.548 8.124 -0.576 RESID 354 (S): N 113.518 113.518 114.381 -0.863 RESID 354 (S): HA 5.026 5.026 4.345 0.681 RESID 354 (S): C 172.512 172.512 171.113 1.399 RESID 354 (S): CA 57.285 57.285 57.117 0.168 RESID 354 (S): CB 65.347 65.347 64.458 0.889 RESID 354 (S): H 8.127 8.127 8.184 -0.057 RESID 355 (S): N 114.624 114.624 116.243 -1.619 RESID 355 (S): HA 4.106 4.106 4.216 -0.110 RESID 355 (S): C 171.639 171.639 172.071 -0.432 RESID 355 (S): CA 57.276 57.276 57.253 0.023 RESID 355 (S): CB 64.539 64.539 64.325 0.214 RESID 355 (S): H 8.616 8.616 5.980 2.636 RESID 356 (S): N 116.467 116.467 116.276 0.191 RESID 356 (S): HA 4.241 4.241 4.960 -0.719 RESID 356 (S): C 173.820 173.820 172.891 0.929 RESID 356 (S): CA 59.074 59.074 57.928 1.146 RESID 356 (S): CB 63.741 63.741 63.294 0.447 RESID 356 (S): H 8.132 8.132 8.361 -0.229 RESID 357 (N): N 122.206 122.206 118.769 3.437 RESID 357 (N): HA 4.921 4.921 5.054 -0.133 RESID 357 (N): C 172.965 172.965 173.738 -0.773 RESID 357 (N): CA 52.447 52.447 53.451 -1.004 RESID 357 (N): CB 40.925 40.925 40.508 0.417 RESID 357 (N): H 8.511 8.511 8.162 0.349 RESID 358 (Y): N 127.519 127.519 125.175 2.344 RESID 358 (Y): HA 2.972 2.972 3.983 -1.011 RESID 358 (Y): C 176.522 176.522 176.220 0.302 RESID 358 (Y): CA 61.969 61.969 61.843 0.126 RESID 358 (Y): CB 37.711 37.711 38.347 -0.636 RESID 358 (Y): H 8.002 8.002 8.864 -0.862 RESID 359 (D): N 118.658 118.658 118.771 -0.113 RESID 359 (D): HA 4.144 4.144 4.378 -0.234 RESID 359 (D): C 179.804 179.804 178.351 1.453 RESID 359 (D): CA 57.503 57.503 58.168 -0.665 RESID 359 (D): CB 40.178 40.178 39.366 0.812 RESID 359 (D): H 8.033 8.033 8.923 -0.890 RESID 360 (N): N 119.802 119.802 117.899 1.903 RESID 360 (N): HA 4.303 4.303 4.496 -0.193 RESID 360 (N): C 177.720 177.720 177.476 0.244 RESID 360 (N): CA 55.450 55.450 55.627 -0.177 RESID 360 (N): CB 37.763 37.763 37.486 0.277 RESID 360 (N): H 8.380 8.380 8.625 -0.245 RESID 361 (L): N 121.625 121.625 122.030 -0.405 RESID 361 (L): HA 4.097 4.097 4.181 -0.084 RESID 361 (L): C 177.738 177.738 177.910 -0.172 RESID 361 (L): CA 57.565 57.565 57.489 0.076 RESID 361 (L): CB 42.728 42.728 41.856 0.872 RESID 361 (L): H 7.243 7.243 7.422 -0.179 RESID 362 (N): N 116.601 116.601 117.176 -0.575 RESID 362 (N): HA 4.145 4.145 4.148 -0.003 RESID 362 (N): C 177.253 177.253 177.367 -0.114 RESID 362 (N): CA 56.527 56.527 56.938 -0.411 RESID 362 (N): CB 39.326 39.326 38.379 0.947 RESID 362 (N): H 8.284 8.284 8.630 -0.346 RESID 363 (G): N 104.958 104.958 108.057 -3.099 RESID 363 (G): C 176.323 176.323 175.778 0.545 RESID 363 (G): CA 46.839 46.839 46.581 0.258 RESID 363 (G): H 8.334 8.334 7.606 0.728 RESID 364 (W): N 125.066 125.066 124.607 0.459 RESID 364 (W): HA 4.226 4.226 4.130 0.096 RESID 364 (W): C 176.509 176.509 177.937 -1.428 RESID 364 (W): CA 61.489 61.489 61.603 -0.114 RESID 364 (W): CB 27.876 27.876 29.290 -1.414 RESID 364 (W): H 7.833 7.833 7.761 0.072 RESID 365 (A): N 120.030 120.030 120.134 -0.104 RESID 365 (A): HA 2.994 2.994 3.586 -0.592 RESID 365 (A): C 179.186 179.186 179.638 -0.452 RESID 365 (A): CA 55.001 55.001 55.166 -0.166 RESID 365 (A): CB 17.088 17.088 18.248 -1.161 RESID 365 (A): H 7.701 7.701 8.574 -0.873 RESID 366 (K): N 115.064 115.064 116.463 -1.399 RESID 366 (K): HA 4.033 4.033 4.016 0.017 RESID 366 (K): C 180.830 180.830 178.875 1.955 RESID 366 (K): CA 58.991 58.991 58.563 0.428 RESID 366 (K): CB 32.350 32.350 32.381 -0.031 RESID 366 (K): H 7.562 7.562 7.702 -0.140 RESID 367 (K): N 123.180 123.180 120.753 2.427 RESID 367 (K): HA 3.907 3.907 4.029 -0.122 RESID 367 (K): C 178.319 178.319 178.362 -0.043 RESID 367 (K): CA 59.044 59.044 58.834 0.210 RESID 367 (K): CB 32.066 32.066 32.487 -0.421 RESID 367 (K): H 8.067 8.067 7.993 0.074 RESID 368 (E): N 114.882 114.882 114.866 0.016 RESID 368 (E): HA 3.917 3.917 4.053 -0.136 RESID 368 (E): C 174.639 174.639 175.603 -0.964 RESID 368 (E): CA 55.016 55.016 57.194 -2.179 RESID 368 (E): CB 27.677 27.677 29.667 -1.990 RESID 368 (E): H 7.488 7.488 7.467 0.021 RESID 369 (N): N 114.944 114.944 116.559 -1.615 RESID 369 (N): HA 4.272 4.272 4.263 0.009 RESID 369 (N): C 174.759 174.759 174.391 0.368 RESID 369 (N): CA 53.704 53.704 53.300 0.404 RESID 369 (N): CB 37.059 37.059 37.212 -0.153 RESID 369 (N): H 7.772 7.772 7.547 0.225 RESID 370 (L): N 116.008 116.008 120.275 -4.267 RESID 370 (L): HA 4.120 4.120 3.919 0.201 RESID 370 (L): C 177.056 177.056 176.443 0.613 RESID 370 (L): CA 55.118 55.118 55.601 -0.483 RESID 370 (L): CB 41.917 41.917 40.804 1.113 RESID 370 (L): H 7.463 7.463 7.385 0.078 RESID 371 (K): N 120.012 120.012 123.228 -3.216 RESID 371 (K): HA 4.560 4.560 4.125 0.435 RESID 371 (K): C 176.481 176.481 176.610 -0.129 RESID 371 (K): CA 55.329 55.329 55.474 -0.145 RESID 371 (K): CB 34.555 34.555 32.731 1.824 RESID 371 (K): H 8.518 8.518 8.061 0.457 RESID 372 (N): N 117.610 117.610 119.399 -1.789 RESID 372 (N): HA 4.514 4.514 4.467 0.047 RESID 372 (N): C 173.445 173.445 173.688 -0.243 RESID 372 (N): CA 53.437 53.437 54.465 -1.028 RESID 372 (N): CB 37.932 37.932 37.153 0.779 RESID 372 (N): H 8.734 8.734 8.490 0.244 RESID 373 (Y): N 117.151 117.151 118.421 -1.270 RESID 373 (Y): HA 5.395 5.395 4.986 0.409 RESID 373 (Y): C 173.549 173.549 173.869 -0.320 RESID 373 (Y): CA 55.782 55.782 56.033 -0.251 RESID 373 (Y): CB 40.411 40.411 40.282 0.129 RESID 373 (Y): H 7.570 7.570 8.087 -0.517 RESID 374 (V): N 120.887 120.887 121.471 -0.584 RESID 374 (V): HA 4.298 4.298 4.119 0.179 RESID 374 (V): C 174.289 174.289 174.828 -0.539 RESID 374 (V): CA 61.714 61.714 61.640 0.074 RESID 374 (V): CB 36.584 36.584 34.600 1.984 RESID 374 (V): H 9.140 9.140 8.633 0.507 RESID 375 (V): N 126.060 126.060 126.721 -0.661 RESID 375 (V): HA 5.415 5.415 4.116 1.299 RESID 375 (V): C 175.803 175.803 175.705 0.098 RESID 375 (V): CA 60.656 60.656 62.610 -1.954 RESID 375 (V): CB 32.736 32.736 31.625 1.111 RESID 375 (V): H 8.600 8.600 8.179 0.421 RESID 376 (Y): N 125.706 125.706 123.754 1.952 RESID 376 (Y): HA 5.422 5.422 4.910 0.512 RESID 376 (Y): C 172.139 172.139 173.444 -1.305 RESID 376 (Y): CA 55.129 55.129 55.928 -0.799 RESID 376 (Y): CB 41.657 41.657 40.392 1.266 RESID 376 (Y): H 9.292 9.292 8.278 1.014 RESID 377 (E): N 122.063 122.063 119.101 2.962 RESID 377 (E): HA 4.714 4.714 4.125 0.589 RESID 377 (E): C 175.011 175.011 175.225 -0.214 RESID 377 (E): CA 55.143 55.143 54.252 0.891 RESID 377 (E): CB 32.659 32.659 31.815 0.844 RESID 377 (E): H 8.758 8.758 8.345 0.413 RESID 378 (T): N 122.855 122.855 113.639 9.216 RESID 378 (T): HA 4.848 4.848 4.562 0.286 RESID 378 (T): C 173.550 173.550 172.695 0.855 RESID 378 (T): CA 58.732 58.732 60.512 -1.780 RESID 378 (T): CB 70.181 70.181 70.013 0.168 RESID 378 (T): H 9.160 9.160 8.448 0.712 RESID 379 (T): N 116.629 116.629 113.580 3.049 RESID 379 (T): HA 5.145 5.145 4.682 0.463 RESID 379 (T): C 173.973 173.973 173.593 0.380 RESID 379 (T): CA 60.517 60.517 61.094 -0.577 RESID 379 (T): CB 71.582 71.582 69.461 2.121 RESID 379 (T): H 8.677 8.677 8.200 0.477 RESID 380 (R): N 124.546 124.546 127.679 -3.133 RESID 380 (R): HA 4.308 4.308 4.604 -0.296 RESID 380 (R): C 176.074 176.074 175.641 0.433 RESID 380 (R): CA 55.510 55.510 55.328 0.182 RESID 380 (R): CB 32.473 32.473 31.661 0.812 RESID 380 (R): H 9.117 9.117 8.045 1.072 RESID 381 (N): HA 4.306 4.306 4.515 -0.209 RESID 381 (N): C 175.444 175.444 175.626 -0.182 RESID 381 (N): CA 54.237 54.237 53.575 0.662 RESID 381 (N): CB 37.213 37.213 36.686 0.527 RESID 382 (G): N 103.015 103.015 103.826 -0.811 RESID 382 (G): C 173.488 173.488 174.061 -0.573 RESID 382 (G): CA 45.473 45.473 46.083 -0.610 RESID 382 (G): H 8.639 8.639 8.723 -0.085 RESID 383 (Q): N 119.903 119.903 119.423 0.480 RESID 383 (Q): HA 5.000 5.000 4.720 0.280 RESID 383 (Q): C 172.730 172.730 173.717 -0.987 RESID 383 (Q): CA 52.691 52.691 52.269 0.422 RESID 383 (Q): CB 30.711 30.711 30.085 0.626 RESID 383 (Q): H 7.697 7.697 7.446 0.251 RESID 384 (P): HA 4.614 4.614 4.439 0.175 RESID 384 (P): C 175.576 175.576 175.527 0.049 RESID 384 (P): CA 64.002 64.002 63.082 0.920 RESID 384 (P): CB 32.545 32.545 31.944 0.601 RESID 385 (W): N 126.621 126.621 125.348 1.273 RESID 385 (W): HA 4.511 4.511 4.846 -0.335 RESID 385 (W): C 172.096 172.096 173.039 -0.943 RESID 385 (W): CA 56.082 56.082 55.668 0.414 RESID 385 (W): CB 34.174 34.174 33.203 0.971 RESID 385 (W): H 8.063 8.063 7.916 0.147 RESID 386 (Y): N 124.129 124.129 121.858 2.271 RESID 386 (Y): HA 5.218 5.218 4.171 1.047 RESID 386 (Y): C 173.544 173.544 173.690 -0.146 RESID 386 (Y): CA 56.769 56.769 55.336 1.433 RESID 386 (Y): CB 40.433 40.433 36.918 3.515 RESID 386 (Y): H 7.954 7.954 7.616 0.338 RESID 387 (V): N 121.167 121.167 121.278 -0.111 RESID 387 (V): HA 3.863 3.863 4.285 -0.422 RESID 387 (V): C 172.675 172.675 174.873 -2.198 RESID 387 (V): CA 61.257 61.257 60.606 0.651 RESID 387 (V): CB 34.133 34.133 33.234 0.899 RESID 387 (V): H 8.409 8.409 7.163 1.246 RESID 388 (L): N 127.479 127.479 128.359 -0.880 RESID 388 (L): HA 5.423 5.423 4.677 0.746 RESID 388 (L): CA 53.496 53.496 53.656 -0.160 RESID 388 (L): CB 44.755 44.755 43.017 1.738 RESID 388 (L): H 8.200 8.200 8.618 -0.418 RESID 389 (V): N 120.778 120.778 117.188 3.590 RESID 389 (V): HA 5.840 5.840 4.634 1.206 RESID 389 (V): C 174.934 174.934 175.312 -0.378 RESID 389 (V): CA 57.827 57.827 59.863 -2.036 RESID 389 (V): CB 33.693 33.693 34.763 -1.070 RESID 389 (V): H 9.314 9.314 8.322 0.992 RESID 390 (S): N 113.588 113.588 119.667 -6.079 RESID 390 (S): HA 4.850 4.850 4.730 0.120 RESID 390 (S): C 174.691 174.691 175.520 -0.829 RESID 390 (S): CA 58.213 58.213 56.728 1.485 RESID 390 (S): CB 66.007 66.007 62.984 3.023 RESID 390 (S): H 8.803 8.803 8.496 0.307 RESID 391 (G): N 115.161 115.161 116.905 -1.744 RESID 391 (G): C 172.208 172.208 172.852 -0.644 RESID 391 (G): CA 44.325 44.325 45.652 -1.327 RESID 391 (G): H 8.436 8.436 8.606 -0.170 RESID 392 (V): N 117.033 117.033 116.672 0.361 RESID 392 (V): HA 4.480 4.480 4.701 -0.221 RESID 392 (V): C 174.635 174.635 174.008 0.627 RESID 392 (V): CA 62.203 62.203 59.574 2.629 RESID 392 (V): CB 34.237 34.237 34.541 -0.304 RESID 392 (V): H 7.188 7.188 7.472 -0.284 RESID 393 (Y): N 124.867 124.867 122.462 2.405 RESID 393 (Y): HA 4.801 4.801 4.755 0.046 RESID 393 (Y): C 175.550 175.550 176.705 -1.155 RESID 393 (Y): CA 56.285 56.285 57.763 -1.478 RESID 393 (Y): CB 42.543 42.543 40.449 2.094 RESID 393 (Y): H 9.517 9.517 8.070 1.447 RESID 394 (A): N 124.217 124.217 126.010 -1.793 RESID 394 (A): HA 2.771 2.771 3.823 -1.052 RESID 394 (A): C 175.911 175.911 177.886 -1.975 RESID 394 (A): CA 53.257 53.257 54.839 -1.582 RESID 394 (A): CB 19.021 19.021 18.578 0.443 RESID 394 (A): H 8.984 8.984 8.733 0.251 RESID 395 (S): N 106.325 106.325 108.860 -2.535 RESID 395 (S): HA 4.769 4.769 4.669 0.100 RESID 395 (S): C 173.686 173.686 174.542 -0.856 RESID 395 (S): CA 56.031 56.031 56.369 -0.338 RESID 395 (S): CB 66.773 66.773 64.823 1.950 RESID 395 (S): H 7.251 7.251 7.594 -0.343 RESID 396 (K): N 123.531 123.531 120.069 3.462 RESID 396 (K): HA 2.894 2.894 3.770 -0.876 RESID 396 (K): C 178.040 178.040 178.074 -0.034 RESID 396 (K): CA 59.543 59.543 58.250 1.293 RESID 396 (K): CB 31.636 31.636 32.213 -0.577 RESID 396 (K): H 8.742 8.742 8.342 0.400 RESID 397 (E): N 118.740 118.740 118.958 -0.218 RESID 397 (E): HA 3.814 3.814 3.937 -0.123 RESID 397 (E): C 179.136 179.136 179.404 -0.268 RESID 397 (E): CA 60.077 60.077 59.206 0.871 RESID 397 (E): CB 28.748 28.748 29.121 -0.373 RESID 397 (E): H 8.529 8.529 8.049 0.480 RESID 398 (E): N 119.987 119.987 118.274 1.713 RESID 398 (E): HA 3.835 3.835 4.077 -0.242 RESID 398 (E): C 178.564 178.564 178.045 0.519 RESID 398 (E): CA 59.362 59.362 58.447 0.915 RESID 398 (E): CB 30.431 30.431 28.768 1.663 RESID 398 (E): H 7.804 7.804 7.939 -0.135 RESID 399 (A): N 122.630 122.630 120.317 2.313 RESID 399 (A): HA 2.588 2.588 3.700 -1.112 RESID 399 (A): C 177.764 177.764 178.232 -0.468 RESID 399 (A): CA 54.361 54.361 52.714 1.647 RESID 399 (A): CB 17.665 17.665 18.478 -0.813 RESID 399 (A): H 7.294 7.294 7.411 -0.117 RESID 400 (K): N 115.403 115.403 120.468 -5.065 RESID 400 (K): HA 3.770 3.770 3.933 -0.163 RESID 400 (K): C 180.700 180.700 178.448 2.252 RESID 400 (K): CA 59.542 59.542 59.281 0.261 RESID 400 (K): CB 31.833 31.833 32.212 -0.379 RESID 400 (K): H 8.001 8.001 8.001 0.000 RESID 401 (K): N 119.756 119.756 119.855 -0.099 RESID 401 (K): HA 3.969 3.969 3.994 -0.025 RESID 401 (K): C 178.347 178.347 178.836 -0.489 RESID 401 (K): CA 58.976 58.976 59.113 -0.137 RESID 401 (K): CB 32.298 32.298 32.198 0.100 RESID 401 (K): H 7.788 7.788 8.054 -0.266 RESID 402 (A): N 120.725 120.725 122.162 -1.437 RESID 402 (A): HA 4.143 4.143 3.961 0.182 RESID 402 (A): C 180.118 180.118 179.552 0.566 RESID 402 (A): CA 53.772 53.772 54.770 -0.998 RESID 402 (A): CB 18.469 18.469 17.699 0.770 RESID 402 (A): H 7.334 7.334 7.683 -0.349 RESID 403 (V): N 120.431 120.431 117.461 2.970 RESID 403 (V): HA 3.362 3.362 3.583 -0.221 RESID 403 (V): C 177.205 177.205 178.047 -0.842 RESID 403 (V): CA 66.728 66.728 65.493 1.234 RESID 403 (V): CB 31.733 31.733 31.482 0.251 RESID 403 (V): H 7.480 7.480 7.733 -0.253 RESID 404 (S): N 110.126 110.126 112.337 -2.211 RESID 404 (S): HA 4.143 4.143 4.330 -0.187 RESID 404 (S): C 174.813 174.813 175.165 -0.352 RESID 404 (S): CA 60.751 60.751 59.586 1.165 RESID 404 (S): CB 63.287 63.287 62.431 0.856 RESID 404 (S): H 7.326 7.326 8.391 -1.065 RESID 405 (T): N 110.438 110.438 115.685 -5.247 RESID 405 (T): HA 4.461 4.461 4.385 0.076 RESID 405 (T): C 175.081 175.081 175.194 -0.113 RESID 405 (T): CA 61.761 61.761 62.308 -0.547 RESID 405 (T): CB 69.795 69.795 69.818 -0.023 RESID 405 (T): H 7.634 7.634 7.776 -0.142 RESID 406 (L): N 123.244 123.244 124.022 -0.778 RESID 406 (L): HA 4.640 4.640 4.386 0.254 RESID 406 (L): C 174.599 174.599 175.125 -0.526 RESID 406 (L): CA 53.295 53.295 53.991 -0.696 RESID 406 (L): CB 40.709 40.709 41.416 -0.707 RESID 406 (L): H 7.478 7.478 7.469 0.009 RESID 407 (P): HA 4.493 4.493 4.520 -0.027 RESID 407 (P): C 177.743 177.743 177.383 0.360 RESID 407 (P): CA 63.144 63.144 62.263 0.881 RESID 407 (P): CB 32.921 32.921 32.483 0.438 RESID 408 (A): N 128.809 128.809 123.670 5.139 RESID 408 (A): HA 3.946 3.946 4.007 -0.061 RESID 408 (A): C 180.517 180.517 179.196 1.321 RESID 408 (A): CA 56.505 56.505 55.802 0.703 RESID 408 (A): CB 18.345 18.345 18.076 0.268 RESID 408 (A): H 9.168 9.168 8.664 0.504 RESID 409 (D): N 116.520 116.520 118.287 -1.767 RESID 409 (D): HA 4.462 4.462 4.413 0.049 RESID 409 (D): C 178.081 178.081 177.855 0.226 RESID 409 (D): CA 56.935 56.935 57.054 -0.119 RESID 409 (D): CB 40.359 40.359 39.618 0.741 RESID 409 (D): H 9.359 9.359 8.824 0.535 RESID 410 (V): N 117.452 117.452 117.663 -0.211 RESID 410 (V): HA 4.089 4.089 4.333 -0.244 RESID 410 (V): C 178.675 178.675 178.577 0.098 RESID 410 (V): CA 64.875 64.875 64.942 -0.067 RESID 410 (V): CB 31.285 31.285 32.468 -1.183 RESID 410 (V): H 7.355 7.355 7.382 -0.027 RESID 411 (Q): N 119.387 119.387 120.371 -0.984 RESID 411 (Q): HA 3.644 3.644 4.043 -0.399 RESID 411 (Q): C 179.168 179.168 178.239 0.929 RESID 411 (Q): CA 60.712 60.712 58.514 2.199 RESID 411 (Q): CB 28.510 28.510 28.613 -0.103 RESID 411 (Q): H 8.271 8.271 8.672 -0.401 RESID 412 (A): N 118.634 118.634 122.855 -4.221 RESID 412 (A): HA 4.265 4.265 4.239 0.026 RESID 412 (A): C 177.949 177.949 178.510 -0.561 RESID 412 (A): CA 53.941 53.941 54.193 -0.252 RESID 412 (A): CB 18.327 18.327 18.583 -0.256 RESID 412 (A): H 7.794 7.794 8.648 -0.854 RESID 413 (K): N 115.842 115.842 118.442 -2.600 RESID 413 (K): HA 4.332 4.332 4.240 0.092 RESID 413 (K): C 175.829 175.829 175.746 0.083 RESID 413 (K): CA 55.370 55.370 55.022 0.348 RESID 413 (K): CB 31.484 31.484 32.053 -0.569 RESID 413 (K): H 7.398 7.398 7.474 -0.076 RESID 414 (N): N 113.776 113.776 117.551 -3.775 RESID 414 (N): HA 4.536 4.536 4.543 -0.007 RESID 414 (N): C 171.075 171.075 173.520 -2.445 RESID 414 (N): CA 54.063 54.063 53.667 0.396 RESID 414 (N): CB 37.081 37.081 36.775 0.306 RESID 414 (N): H 8.178 8.178 7.749 0.429 RESID 415 (P): HA 5.002 5.002 4.478 0.524 RESID 415 (P): C 175.682 175.682 176.374 -0.692 RESID 415 (P): CA 63.490 63.490 63.764 -0.274 RESID 415 (P): CB 33.585 33.585 32.242 1.343 RESID 416 (W): N 117.925 117.925 122.638 -4.713 RESID 416 (W): HA 5.017 5.017 4.954 0.063 RESID 416 (W): C 173.607 173.607 174.300 -0.693 RESID 416 (W): CA 53.995 53.995 54.744 -0.749 RESID 416 (W): CB 31.507 31.507 29.769 1.738 RESID 416 (W): H 7.921 7.921 8.245 -0.324 RESID 417 (A): N 123.924 123.924 125.885 -1.961 RESID 417 (A): HA 4.755 4.755 4.038 0.717 RESID 417 (A): C 174.171 174.171 176.204 -2.033 RESID 417 (A): CA 51.637 51.637 52.445 -0.808 RESID 417 (A): CB 19.468 19.468 19.485 -0.017 RESID 417 (A): H 8.878 8.878 8.269 0.609 RESID 418 (K): N 129.441 129.441 121.119 8.322 RESID 418 (K): HA 5.021 5.021 4.165 0.856 RESID 418 (K): C 173.451 173.451 173.712 -0.261 RESID 418 (K): CA 52.564 52.564 53.379 -0.815 RESID 418 (K): CB 36.983 36.983 32.958 4.025 RESID 418 (K): H 9.235 9.235 8.324 0.911 RESID 419 (P): HA 3.764 3.764 3.572 0.192 RESID 419 (P): C 178.893 178.893 177.234 1.659 RESID 419 (P): CA 62.895 62.895 63.035 -0.140 RESID 419 (P): CB 32.720 32.720 31.597 1.123 RESID 420 (L): N 126.746 126.746 127.340 -0.594 RESID 420 (L): HA 3.803 3.803 3.810 -0.007 RESID 420 (L): C 179.040 179.040 178.202 0.838 RESID 420 (L): CA 57.368 57.368 58.008 -0.640 RESID 420 (L): CB 39.941 39.941 42.106 -2.165 RESID 420 (L): H 9.179 9.179 7.824 1.355 RESID 421 (R): N 118.262 118.262 118.453 -0.191 RESID 421 (R): HA 4.059 4.059 3.888 0.171 RESID 421 (R): C 178.140 178.140 177.966 0.174 RESID 421 (R): CA 59.093 59.093 58.452 0.641 RESID 421 (R): CB 29.956 29.956 28.881 1.075 RESID 421 (R): H 8.014 8.014 8.121 -0.107 RESID 422 (Q): N 116.539 116.539 117.043 -0.504 RESID 422 (Q): HA 4.210 4.210 4.178 0.032 RESID 422 (Q): C 177.594 177.594 178.241 -0.647 RESID 422 (Q): CA 57.733 57.733 58.082 -0.349 RESID 422 (Q): CB 29.178 29.178 28.882 0.296 RESID 422 (Q): H 7.258 7.258 8.278 -1.020 RESID 423 (V): N 119.665 119.665 120.105 -0.440 RESID 423 (V): HA 3.548 3.548 3.681 -0.133 RESID 423 (V): C 177.040 177.040 178.113 -1.073 RESID 423 (V): CA 65.447 65.447 65.927 -0.480 RESID 423 (V): CB 32.553 32.553 30.640 1.913 RESID 423 (V): H 7.090 7.090 7.941 -0.851 RESID 424 (Q): N 115.032 115.032 118.080 -3.048 RESID 424 (Q): HA 3.565 3.565 3.944 -0.379 RESID 424 (Q): C 177.994 177.994 177.466 0.528 RESID 424 (Q): CA 58.883 58.883 58.077 0.806 RESID 424 (Q): CB 27.060 27.060 27.296 -0.236 RESID 424 (Q): H 8.553 8.553 7.616 0.937 RESID 425 (A): N 120.742 120.742 123.002 -2.260 RESID 425 (A): HA 4.158 4.158 4.039 0.119 RESID 425 (A): C 178.545 178.545 179.631 -1.086 RESID 425 (A): CA 54.275 54.275 54.727 -0.452 RESID 425 (A): CB 18.322 18.322 18.656 -0.334 RESID 425 (A): H 7.366 7.366 8.323 -0.957 RESID 426 (D): N 117.066 117.066 119.629 -2.563 RESID 426 (D): HA 4.708 4.708 4.474 0.234 RESID 426 (D): C 176.876 176.876 177.745 -0.869 RESID 426 (D): CA 55.223 55.223 56.329 -1.106 RESID 426 (D): CB 42.500 42.500 40.989 1.511 RESID 426 (D): H 7.628 7.628 7.747 -0.119 RESID 427 (L): N 119.853 119.853 118.836 1.017 RESID 427 (L): HA 4.299 4.299 4.342 -0.043 RESID 427 (L): C 176.118 176.118 175.625 0.493 RESID 427 (L): CA 54.986 54.986 54.915 0.071 RESID 427 (L): CB 42.078 42.078 40.611 1.467 RESID 427 (L): H 7.242 7.242 7.532 -0.290 N HA C CA CB H RESID 325 (G): 0.949 ----- 0.416 0.645 ----- 1.041 RESID 326 (S): -0.502 0.357 0.609 -0.381 1.054 -0.011 RESID 332 (H): ----- 0.728 -0.791 -1.317 1.672 ----- RESID 333 (G): 1.403 ----- 0.634 0.329 ----- 0.159 RESID 334 (S): 1.592 0.815 1.548 -0.998 1.333 2.251 RESID 335 (N): 0.671 0.067 0.837 0.372 -0.094 0.200 RESID 336 (N): -0.542 0.339 1.291 -0.115 0.850 -0.110 RESID 337 (N): 0.318 -0.195 0.726 0.346 -0.285 -0.000 RESID 338 (G): -0.055 ----- 0.641 1.326 ----- -0.177 RESID 339 (S): 1.098 -0.144 0.501 0.121 -0.171 -0.139 RESID 340 (L): -0.881 -0.228 0.301 0.195 0.443 0.110 RESID 341 (K): -0.590 -0.189 -1.186 0.755 0.689 -0.400 RESID 342 (S): -5.332 0.013 0.533 -0.321 1.931 -0.400 RESID 343 (A): 1.583 -0.216 -0.549 0.702 -1.939 -0.848 RESID 344 (P): ----- -0.137 1.890 0.487 0.607 ----- RESID 345 (S): -1.855 -0.445 -0.658 1.523 0.329 0.292 RESID 346 (S): -3.081 -0.061 0.179 -0.806 0.561 -0.440 RESID 347 (H): 1.679 0.145 -1.356 0.156 1.135 0.354 RESID 348 (Y): -2.774 0.297 -1.199 0.623 1.884 1.126 RESID 349 (T): 0.796 0.306 -0.686 -2.500 1.514 0.727 RESID 350 (L): -3.133 0.801 0.247 -2.623 2.456 -0.239 RESID 351 (Q): 6.886 -0.378 -0.889 1.286 -4.530 0.858 RESID 352 (L): -1.014 -0.154 0.332 -0.763 0.025 0.471 RESID 353 (S): -2.892 -0.052 -0.548 -0.635 -0.052 -0.576 RESID 354 (S): -0.863 0.681 1.399 0.168 0.889 -0.057 RESID 355 (S): -1.619 -0.110 -0.432 0.023 0.214 2.636 RESID 356 (S): 0.191 -0.719 0.929 1.146 0.447 -0.229 RESID 357 (N): 3.437 -0.133 -0.773 -1.004 0.417 0.349 RESID 358 (Y): 2.344 -1.011 0.302 0.126 -0.636 -0.862 RESID 359 (D): -0.113 -0.234 1.453 -0.665 0.812 -0.890 RESID 360 (N): 1.903 -0.193 0.244 -0.177 0.277 -0.245 RESID 361 (L): -0.405 -0.084 -0.172 0.076 0.872 -0.179 RESID 362 (N): -0.575 -0.003 -0.114 -0.411 0.947 -0.346 RESID 363 (G): -3.099 ----- 0.545 0.258 ----- 0.728 RESID 364 (W): 0.459 0.096 -1.428 -0.114 -1.414 0.072 RESID 365 (A): -0.104 -0.592 -0.452 -0.166 -1.161 -0.873 RESID 366 (K): -1.399 0.017 1.955 0.428 -0.031 -0.140 RESID 367 (K): 2.427 -0.122 -0.043 0.210 -0.421 0.074 RESID 368 (E): 0.016 -0.136 -0.964 -2.179 -1.990 0.021 RESID 369 (N): -1.615 0.009 0.368 0.404 -0.153 0.225 RESID 370 (L): -4.267 0.201 0.613 -0.483 1.113 0.078 RESID 371 (K): -3.216 0.435 -0.129 -0.145 1.824 0.457 RESID 372 (N): -1.789 0.047 -0.243 -1.028 0.779 0.244 RESID 373 (Y): -1.270 0.409 -0.320 -0.251 0.129 -0.517 RESID 374 (V): -0.584 0.179 -0.539 0.074 1.984 0.507 RESID 375 (V): -0.661 1.299 0.098 -1.954 1.111 0.421 RESID 376 (Y): 1.952 0.512 -1.305 -0.799 1.266 1.014 RESID 377 (E): 2.962 0.589 -0.214 0.891 0.844 0.413 RESID 378 (T): 9.216 0.286 0.855 -1.780 0.168 0.712 RESID 379 (T): 3.049 0.463 0.380 -0.577 2.121 0.477 RESID 380 (R): -3.133 -0.296 0.433 0.182 0.812 1.072 RESID 381 (N): ----- -0.209 -0.182 0.662 0.527 ----- RESID 382 (G): -0.811 ----- -0.573 -0.610 ----- -0.085 RESID 383 (Q): 0.480 0.280 -0.987 0.422 0.626 0.251 RESID 384 (P): ----- 0.175 0.049 0.920 0.601 ----- RESID 385 (W): 1.273 -0.335 -0.943 0.414 0.971 0.147 RESID 386 (Y): 2.271 1.047 -0.146 1.433 3.515 0.338 RESID 387 (V): -0.111 -0.422 -2.198 0.651 0.899 1.246 RESID 388 (L): -0.880 0.746 ----- -0.160 1.738 -0.418 RESID 389 (V): 3.590 1.206 -0.378 -2.036 -1.070 0.992 RESID 390 (S): -6.079 0.120 -0.829 1.485 3.023 0.307 RESID 391 (G): -1.744 ----- -0.644 -1.327 ----- -0.170 RESID 392 (V): 0.361 -0.221 0.627 2.629 -0.304 -0.284 RESID 393 (Y): 2.405 0.046 -1.155 -1.478 2.094 1.447 RESID 394 (A): -1.793 -1.052 -1.975 -1.582 0.443 0.251 RESID 395 (S): -2.535 0.100 -0.856 -0.338 1.950 -0.343 RESID 396 (K): 3.462 -0.876 -0.034 1.293 -0.577 0.400 RESID 397 (E): -0.218 -0.123 -0.268 0.871 -0.373 0.480 RESID 398 (E): 1.713 -0.242 0.519 0.915 1.663 -0.135 RESID 399 (A): 2.313 -1.112 -0.468 1.647 -0.813 -0.117 RESID 400 (K): -5.065 -0.163 2.252 0.261 -0.379 0.000 RESID 401 (K): -0.099 -0.025 -0.489 -0.137 0.100 -0.266 RESID 402 (A): -1.437 0.182 0.566 -0.998 0.770 -0.349 RESID 403 (V): 2.970 -0.221 -0.842 1.234 0.251 -0.253 RESID 404 (S): -2.211 -0.187 -0.352 1.165 0.856 -1.065 RESID 405 (T): -5.247 0.076 -0.113 -0.547 -0.023 -0.142 RESID 406 (L): -0.778 0.254 -0.526 -0.696 -0.707 0.009 RESID 407 (P): ----- -0.027 0.360 0.881 0.438 ----- RESID 408 (A): 5.139 -0.061 1.321 0.703 0.268 0.504 RESID 409 (D): -1.767 0.049 0.226 -0.119 0.741 0.535 RESID 410 (V): -0.211 -0.244 0.098 -0.067 -1.183 -0.027 RESID 411 (Q): -0.984 -0.399 0.929 2.199 -0.103 -0.401 RESID 412 (A): -4.221 0.026 -0.561 -0.252 -0.256 -0.854 RESID 413 (K): -2.600 0.092 0.083 0.348 -0.569 -0.076 RESID 414 (N): -3.775 -0.007 -2.445 0.396 0.306 0.429 RESID 415 (P): ----- 0.524 -0.692 -0.274 1.343 ----- RESID 416 (W): -4.713 0.063 -0.693 -0.749 1.738 -0.324 RESID 417 (A): -1.961 0.717 -2.033 -0.808 -0.017 0.609 RESID 418 (K): 8.322 0.856 -0.261 -0.815 4.025 0.911 RESID 419 (P): ----- 0.192 1.659 -0.140 1.123 ----- RESID 420 (L): -0.594 -0.007 0.838 -0.640 -2.165 1.355 RESID 421 (R): -0.191 0.171 0.174 0.641 1.075 -0.107 RESID 422 (Q): -0.504 0.032 -0.647 -0.349 0.296 -1.020 RESID 423 (V): -0.440 -0.133 -1.073 -0.480 1.913 -0.851 RESID 424 (Q): -3.048 -0.379 0.528 0.806 -0.236 0.937 RESID 425 (A): -2.260 0.119 -1.086 -0.452 -0.334 -0.957 RESID 426 (D): -2.563 0.234 -0.869 -1.106 1.511 -0.119 RESID 427 (L): 1.017 -0.043 0.493 0.071 1.467 -0.290 DATA CS_STAT_INFO N RMS: 2.734 ppm Count: 92 Average Difference: 0.253 +/- 2.738 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 105 Average Difference: -0.068 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 98 Average Difference: 0.077 +/- 0.905 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 99 Average Difference: 0.033 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 1.314 ppm Count: 93 Average Difference: -0.517 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 92 Average Difference: -0.131 +/- 0.657 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 122.449 -0.566 RESID 324 (R): HA 4.344 4.344 4.206 0.138 RESID 324 (R): C 176.887 176.887 175.868 1.019 RESID 324 (R): CA 56.505 56.505 57.869 -1.364 RESID 324 (R): CB 30.734 30.734 30.382 0.352 RESID 324 (R): H 8.373 8.373 8.564 -0.191 RESID 325 (G): N 111.231 111.231 106.396 4.835 RESID 325 (G): C 174.037 174.037 172.866 1.171 RESID 325 (G): CA 45.228 45.228 44.499 0.729 RESID 325 (G): H 8.683 8.683 8.178 0.505 RESID 326 (S): N 115.541 115.541 115.559 -0.018 RESID 326 (S): HA 4.377 4.377 4.189 0.188 RESID 326 (S): C 174.454 174.454 173.287 1.167 RESID 326 (S): CA 58.315 58.315 58.387 -0.072 RESID 326 (S): CB 63.902 63.902 62.239 1.663 RESID 326 (S): H 8.237 8.237 8.318 -0.081 RESID 332 (H): HA 4.580 4.580 4.176 0.404 RESID 332 (H): C 175.292 175.292 174.638 0.654 RESID 332 (H): CA 55.946 55.946 55.246 0.700 RESID 332 (H): CB 30.123 30.123 28.626 1.497 RESID 333 (G): N 110.527 110.527 109.653 0.874 RESID 333 (G): C 174.126 174.126 174.369 -0.243 RESID 333 (G): CA 45.327 45.327 44.530 0.797 RESID 333 (G): H 8.540 8.540 8.323 0.217 RESID 334 (S): N 115.752 115.752 118.224 -2.472 RESID 334 (S): HA 4.436 4.436 3.908 0.528 RESID 334 (S): C 174.538 174.538 175.197 -0.659 RESID 334 (S): CA 58.486 58.486 57.971 0.515 RESID 334 (S): CB 63.927 63.927 63.300 0.627 RESID 334 (S): H 8.356 8.356 7.879 0.477 RESID 335 (N): N 120.410 120.410 125.954 -5.544 RESID 335 (N): HA 4.729 4.729 4.557 0.172 RESID 335 (N): C 175.116 175.116 174.354 0.762 RESID 335 (N): CA 53.386 53.386 53.179 0.207 RESID 335 (N): CB 38.668 38.668 37.551 1.117 RESID 335 (N): H 8.575 8.575 8.554 0.021 RESID 336 (N): N 119.094 119.094 120.767 -1.673 RESID 336 (N): HA 4.729 4.729 4.579 0.150 RESID 336 (N): C 175.395 175.395 174.395 1.000 RESID 336 (N): CA 53.385 53.385 53.795 -0.411 RESID 336 (N): CB 38.669 38.669 39.169 -0.500 RESID 336 (N): H 8.447 8.447 8.120 0.327 RESID 337 (N): N 118.915 118.915 120.899 -1.984 RESID 337 (N): HA 4.534 4.534 4.889 -0.355 RESID 337 (N): C 176.390 176.390 173.773 2.617 RESID 337 (N): CA 53.991 53.991 52.913 1.078 RESID 337 (N): CB 38.621 38.621 40.084 -1.463 RESID 337 (N): H 8.446 8.446 8.409 0.037 RESID 338 (G): N 108.851 108.851 109.786 -0.935 RESID 338 (G): C 175.459 175.459 175.459 0.000 RESID 338 (G): CA 46.752 46.752 46.007 0.745 RESID 338 (G): H 8.454 8.454 8.342 0.112 RESID 339 (S): N 116.218 116.218 118.191 -1.973 RESID 339 (S): HA 4.229 4.229 4.583 -0.354 RESID 339 (S): C 175.869 175.869 176.164 -0.295 RESID 339 (S): CA 59.759 59.759 59.019 0.740 RESID 339 (S): CB 62.973 62.973 62.954 0.019 RESID 339 (S): H 8.170 8.170 8.457 -0.287 RESID 340 (L): N 121.515 121.515 123.037 -1.522 RESID 340 (L): HA 4.002 4.002 4.114 -0.112 RESID 340 (L): C 178.399 178.399 178.308 0.091 RESID 340 (L): CA 57.151 57.151 56.793 0.358 RESID 340 (L): CB 42.076 42.076 41.475 0.601 RESID 340 (L): H 7.790 7.790 8.108 -0.318 RESID 341 (K): N 117.145 117.145 117.036 0.109 RESID 341 (K): HA 3.808 3.808 3.974 -0.166 RESID 341 (K): C 176.960 176.960 177.209 -0.249 RESID 341 (K): CA 59.192 59.192 58.353 0.839 RESID 341 (K): CB 32.793 32.793 32.008 0.785 RESID 341 (K): H 7.893 7.893 7.601 0.292 RESID 342 (S): N 110.377 110.377 113.482 -3.105 RESID 342 (S): HA 4.369 4.369 4.199 0.170 RESID 342 (S): C 173.735 173.735 175.095 -1.360 RESID 342 (S): CA 58.141 58.141 59.531 -1.390 RESID 342 (S): CB 63.900 63.900 62.845 1.055 RESID 342 (S): H 7.546 7.546 7.489 0.057 RESID 343 (A): N 125.662 125.662 125.622 0.040 RESID 343 (A): HA 4.362 4.362 4.451 -0.089 RESID 343 (A): C 174.051 174.051 175.736 -1.685 RESID 343 (A): CA 50.572 50.572 49.979 0.593 RESID 343 (A): CB 18.134 18.134 18.939 -0.805 RESID 343 (A): H 6.852 6.852 7.415 -0.563 RESID 344 (P): HA 4.238 4.238 4.373 -0.135 RESID 344 (P): C 178.184 178.184 176.342 1.842 RESID 344 (P): CA 63.082 63.082 63.007 0.075 RESID 344 (P): CB 31.604 31.604 30.737 0.867 RESID 345 (S): N 118.662 118.662 118.603 0.059 RESID 345 (S): HA 3.825 3.825 4.267 -0.442 RESID 345 (S): C 174.231 174.231 174.831 -0.600 RESID 345 (S): CA 60.892 60.892 58.630 2.262 RESID 345 (S): CB 63.223 63.223 63.236 -0.013 RESID 345 (S): H 8.566 8.566 8.047 0.519 RESID 346 (S): N 111.938 111.938 115.264 -3.326 RESID 346 (S): HA 4.383 4.383 4.414 -0.031 RESID 346 (S): C 175.152 175.152 174.415 0.737 RESID 346 (S): CA 58.247 58.247 59.377 -1.130 RESID 346 (S): CB 63.958 63.958 63.125 0.833 RESID 346 (S): H 7.675 7.675 7.699 -0.024 RESID 347 (H): N 122.882 122.882 121.237 1.645 RESID 347 (H): HA 4.850 4.850 4.877 -0.027 RESID 347 (H): C 173.574 173.574 174.760 -1.186 RESID 347 (H): CA 56.075 56.075 54.994 1.081 RESID 347 (H): CB 31.848 31.848 30.978 0.870 RESID 347 (H): H 7.628 7.628 7.193 0.435 RESID 348 (Y): N 117.921 117.921 123.366 -5.445 RESID 348 (Y): HA 4.989 4.989 4.743 0.246 RESID 348 (Y): C 174.086 174.086 175.209 -1.123 RESID 348 (Y): CA 58.187 58.187 58.773 -0.586 RESID 348 (Y): CB 43.834 43.834 40.789 3.045 RESID 348 (Y): H 9.606 9.606 8.248 1.358 RESID 349 (T): N 115.914 115.914 109.726 6.188 RESID 349 (T): HA 5.027 5.027 4.786 0.241 RESID 349 (T): C 172.904 172.904 172.604 0.300 RESID 349 (T): CA 58.835 58.835 60.897 -2.062 RESID 349 (T): CB 70.587 70.587 71.796 -1.209 RESID 349 (T): H 8.974 8.974 8.103 0.871 RESID 350 (L): N 123.392 123.392 118.598 4.794 RESID 350 (L): HA 4.989 4.989 4.645 0.344 RESID 350 (L): C 176.111 176.111 175.300 0.811 RESID 350 (L): CA 53.098 53.098 53.434 -0.335 RESID 350 (L): CB 44.870 44.870 46.361 -1.491 RESID 350 (L): H 8.249 8.249 8.608 -0.359 RESID 351 (Q): N 122.797 122.797 118.969 3.828 RESID 351 (Q): HA 4.553 4.553 4.674 -0.121 RESID 351 (Q): C 175.435 175.435 175.229 0.206 RESID 351 (Q): CA 55.943 55.943 54.837 1.106 RESID 351 (Q): CB 27.231 27.231 30.702 -3.471 RESID 351 (Q): H 8.915 8.915 8.241 0.674 RESID 352 (L): N 125.239 125.239 126.776 -1.537 RESID 352 (L): HA 4.367 4.367 4.401 -0.034 RESID 352 (L): C 177.250 177.250 176.350 0.900 RESID 352 (L): CA 56.101 56.101 57.256 -1.155 RESID 352 (L): CB 43.100 43.100 43.099 0.001 RESID 352 (L): H 8.920 8.920 8.417 0.503 RESID 353 (S): N 106.816 106.816 108.217 -1.401 RESID 353 (S): HA 4.493 4.493 4.588 -0.095 RESID 353 (S): C 171.831 171.831 172.475 -0.644 RESID 353 (S): CA 57.160 57.160 57.852 -0.692 RESID 353 (S): CB 64.360 64.360 65.395 -1.035 RESID 353 (S): H 7.548 7.548 7.911 -0.363 RESID 354 (S): N 113.518 113.518 114.545 -1.027 RESID 354 (S): HA 5.026 5.026 4.255 0.771 RESID 354 (S): C 172.512 172.512 171.748 0.764 RESID 354 (S): CA 57.285 57.285 56.632 0.653 RESID 354 (S): CB 65.347 65.347 64.111 1.236 RESID 354 (S): H 8.127 8.127 8.170 -0.043 RESID 355 (S): N 114.624 114.624 116.296 -1.672 RESID 355 (S): HA 4.106 4.106 4.382 -0.276 RESID 355 (S): C 171.639 171.639 171.918 -0.279 RESID 355 (S): CA 57.276 57.276 57.347 -0.071 RESID 355 (S): CB 64.539 64.539 64.890 -0.351 RESID 355 (S): H 8.616 8.616 6.181 2.435 RESID 356 (S): N 116.467 116.467 116.218 0.249 RESID 356 (S): HA 4.241 4.241 4.810 -0.569 RESID 356 (S): C 173.820 173.820 173.201 0.619 RESID 356 (S): CA 59.074 59.074 58.329 0.745 RESID 356 (S): CB 63.741 63.741 63.150 0.591 RESID 356 (S): H 8.132 8.132 8.498 -0.366 RESID 357 (N): N 122.206 122.206 119.252 2.954 RESID 357 (N): HA 4.921 4.921 5.005 -0.084 RESID 357 (N): C 172.965 172.965 173.701 -0.736 RESID 357 (N): CA 52.447 52.447 53.605 -1.158 RESID 357 (N): CB 40.925 40.925 39.370 1.555 RESID 357 (N): H 8.511 8.511 8.125 0.386 RESID 358 (Y): N 127.519 127.519 126.362 1.157 RESID 358 (Y): HA 2.972 2.972 4.080 -1.108 RESID 358 (Y): C 176.522 176.522 176.478 0.044 RESID 358 (Y): CA 61.969 61.969 60.994 0.975 RESID 358 (Y): CB 37.711 37.711 38.704 -0.993 RESID 358 (Y): H 8.002 8.002 8.933 -0.931 RESID 359 (D): N 118.658 118.658 117.816 0.842 RESID 359 (D): HA 4.144 4.144 4.431 -0.287 RESID 359 (D): C 179.804 179.804 177.251 2.553 RESID 359 (D): CA 57.503 57.503 56.966 0.537 RESID 359 (D): CB 40.178 40.178 40.434 -0.256 RESID 359 (D): H 8.033 8.033 8.497 -0.464 RESID 360 (N): N 119.802 119.802 116.350 3.452 RESID 360 (N): HA 4.303 4.303 4.730 -0.427 RESID 360 (N): C 177.720 177.720 176.688 1.032 RESID 360 (N): CA 55.450 55.450 54.307 1.143 RESID 360 (N): CB 37.763 37.763 39.577 -1.814 RESID 360 (N): H 8.380 8.380 7.581 0.799 RESID 361 (L): N 121.625 121.625 122.770 -1.145 RESID 361 (L): HA 4.097 4.097 4.229 -0.132 RESID 361 (L): C 177.738 177.738 177.104 0.634 RESID 361 (L): CA 57.565 57.565 57.643 -0.078 RESID 361 (L): CB 42.728 42.728 41.734 0.994 RESID 361 (L): H 7.243 7.243 7.643 -0.400 RESID 362 (N): N 116.601 116.601 117.758 -1.157 RESID 362 (N): HA 4.145 4.145 4.207 -0.062 RESID 362 (N): C 177.253 177.253 177.513 -0.260 RESID 362 (N): CA 56.527 56.527 56.430 0.097 RESID 362 (N): CB 39.326 39.326 36.885 2.441 RESID 362 (N): H 8.284 8.284 8.373 -0.089 RESID 363 (G): N 104.958 104.958 108.605 -3.647 RESID 363 (G): C 176.323 176.323 175.995 0.328 RESID 363 (G): CA 46.839 46.839 46.592 0.247 RESID 363 (G): H 8.334 8.334 7.640 0.694 RESID 364 (W): N 125.066 125.066 124.260 0.806 RESID 364 (W): HA 4.226 4.226 4.207 0.019 RESID 364 (W): C 176.509 176.509 177.719 -1.210 RESID 364 (W): CA 61.489 61.489 61.556 -0.068 RESID 364 (W): CB 27.876 27.876 29.329 -1.453 RESID 364 (W): H 7.833 7.833 7.655 0.178 RESID 365 (A): N 120.030 120.030 120.629 -0.599 RESID 365 (A): HA 2.994 2.994 3.563 -0.569 RESID 365 (A): C 179.186 179.186 179.488 -0.302 RESID 365 (A): CA 55.001 55.001 55.458 -0.457 RESID 365 (A): CB 17.088 17.088 18.214 -1.126 RESID 365 (A): H 7.701 7.701 8.979 -1.278 RESID 366 (K): N 115.064 115.064 115.116 -0.052 RESID 366 (K): HA 4.033 4.033 4.066 -0.033 RESID 366 (K): C 180.830 180.830 178.608 2.222 RESID 366 (K): CA 58.991 58.991 58.175 0.816 RESID 366 (K): CB 32.350 32.350 32.443 -0.093 RESID 366 (K): H 7.562 7.562 7.834 -0.272 RESID 367 (K): N 123.180 123.180 120.980 2.200 RESID 367 (K): HA 3.907 3.907 4.007 -0.100 RESID 367 (K): C 178.319 178.319 178.276 0.043 RESID 367 (K): CA 59.044 59.044 58.733 0.312 RESID 367 (K): CB 32.066 32.066 32.255 -0.189 RESID 367 (K): H 8.067 8.067 7.758 0.309 RESID 368 (E): N 114.882 114.882 115.668 -0.786 RESID 368 (E): HA 3.917 3.917 3.974 -0.057 RESID 368 (E): C 174.639 174.639 175.715 -1.076 RESID 368 (E): CA 55.016 55.016 56.714 -1.698 RESID 368 (E): CB 27.677 27.677 29.070 -1.393 RESID 368 (E): H 7.488 7.488 7.433 0.055 RESID 369 (N): N 114.944 114.944 113.493 1.451 RESID 369 (N): HA 4.272 4.272 4.228 0.044 RESID 369 (N): C 174.759 174.759 174.362 0.397 RESID 369 (N): CA 53.704 53.704 53.779 -0.075 RESID 369 (N): CB 37.059 37.059 36.139 0.920 RESID 369 (N): H 7.772 7.772 7.636 0.136 RESID 370 (L): N 116.008 116.008 119.639 -3.631 RESID 370 (L): HA 4.120 4.120 3.797 0.323 RESID 370 (L): C 177.056 177.056 176.117 0.939 RESID 370 (L): CA 55.118 55.118 55.562 -0.444 RESID 370 (L): CB 41.917 41.917 40.192 1.725 RESID 370 (L): H 7.463 7.463 7.179 0.284 RESID 371 (K): N 120.012 120.012 123.326 -3.314 RESID 371 (K): HA 4.560 4.560 4.066 0.494 RESID 371 (K): C 176.481 176.481 176.085 0.396 RESID 371 (K): CA 55.329 55.329 56.073 -0.744 RESID 371 (K): CB 34.555 34.555 32.513 2.042 RESID 371 (K): H 8.518 8.518 7.906 0.612 RESID 372 (N): N 117.610 117.610 119.435 -1.825 RESID 372 (N): HA 4.514 4.514 4.495 0.019 RESID 372 (N): C 173.445 173.445 173.956 -0.511 RESID 372 (N): CA 53.437 53.437 54.598 -1.161 RESID 372 (N): CB 37.932 37.932 37.234 0.698 RESID 372 (N): H 8.734 8.734 8.426 0.308 RESID 373 (Y): N 117.151 117.151 119.192 -2.041 RESID 373 (Y): HA 5.395 5.395 4.877 0.518 RESID 373 (Y): C 173.549 173.549 173.714 -0.165 RESID 373 (Y): CA 55.782 55.782 55.599 0.183 RESID 373 (Y): CB 40.411 40.411 40.140 0.271 RESID 373 (Y): H 7.570 7.570 8.083 -0.513 RESID 374 (V): N 120.887 120.887 118.330 2.557 RESID 374 (V): HA 4.298 4.298 4.298 0.000 RESID 374 (V): C 174.289 174.289 174.584 -0.295 RESID 374 (V): CA 61.714 61.714 60.761 0.953 RESID 374 (V): CB 36.584 36.584 34.377 2.207 RESID 374 (V): H 9.140 9.140 8.150 0.990 RESID 375 (V): N 126.060 126.060 120.238 5.822 RESID 375 (V): HA 5.415 5.415 4.404 1.011 RESID 375 (V): C 175.803 175.803 175.375 0.428 RESID 375 (V): CA 60.656 60.656 61.506 -0.850 RESID 375 (V): CB 32.736 32.736 32.438 0.298 RESID 375 (V): H 8.600 8.600 7.998 0.602 RESID 376 (Y): N 125.706 125.706 122.783 2.923 RESID 376 (Y): HA 5.422 5.422 5.020 0.402 RESID 376 (Y): C 172.139 172.139 173.631 -1.492 RESID 376 (Y): CA 55.129 55.129 55.809 -0.680 RESID 376 (Y): CB 41.657 41.657 40.270 1.387 RESID 376 (Y): H 9.292 9.292 7.949 1.343 RESID 377 (E): N 122.063 122.063 118.775 3.288 RESID 377 (E): HA 4.714 4.714 3.940 0.774 RESID 377 (E): C 175.011 175.011 175.520 -0.509 RESID 377 (E): CA 55.143 55.143 55.098 0.045 RESID 377 (E): CB 32.659 32.659 30.834 1.825 RESID 377 (E): H 8.758 8.758 8.614 0.144 RESID 378 (T): N 122.855 122.855 116.239 6.616 RESID 378 (T): HA 4.848 4.848 4.692 0.156 RESID 378 (T): C 173.550 173.550 173.485 0.065 RESID 378 (T): CA 58.732 58.732 60.939 -2.207 RESID 378 (T): CB 70.181 70.181 72.067 -1.886 RESID 378 (T): H 9.160 9.160 8.340 0.820 RESID 379 (T): N 116.629 116.629 112.647 3.982 RESID 379 (T): HA 5.145 5.145 4.654 0.491 RESID 379 (T): C 173.973 173.973 173.359 0.614 RESID 379 (T): CA 60.517 60.517 60.211 0.306 RESID 379 (T): CB 71.582 71.582 70.270 1.312 RESID 379 (T): H 8.677 8.677 8.405 0.272 RESID 380 (R): N 124.546 124.546 123.987 0.559 RESID 380 (R): HA 4.308 4.308 4.451 -0.143 RESID 380 (R): C 176.074 176.074 174.370 1.704 RESID 380 (R): CA 55.510 55.510 56.666 -1.156 RESID 380 (R): CB 32.473 32.473 30.975 1.498 RESID 380 (R): H 9.117 9.117 8.630 0.487 RESID 381 (N): HA 4.306 4.306 4.459 -0.153 RESID 381 (N): C 175.444 175.444 175.271 0.173 RESID 381 (N): CA 54.237 54.237 53.669 0.569 RESID 381 (N): CB 37.213 37.213 38.282 -1.069 RESID 382 (G): N 103.015 103.015 107.296 -4.281 RESID 382 (G): C 173.488 173.488 173.829 -0.341 RESID 382 (G): CA 45.473 45.473 46.178 -0.705 RESID 382 (G): H 8.639 8.639 8.677 -0.038 RESID 383 (Q): N 119.903 119.903 118.953 0.950 RESID 383 (Q): HA 5.000 5.000 4.533 0.467 RESID 383 (Q): C 172.730 172.730 173.693 -0.963 RESID 383 (Q): CA 52.691 52.691 52.530 0.161 RESID 383 (Q): CB 30.711 30.711 30.003 0.708 RESID 383 (Q): H 7.697 7.697 7.802 -0.105 RESID 384 (P): HA 4.614 4.614 4.421 0.193 RESID 384 (P): C 175.576 175.576 175.260 0.316 RESID 384 (P): CA 64.002 64.002 63.042 0.959 RESID 384 (P): CB 32.545 32.545 32.000 0.545 RESID 385 (W): N 126.621 126.621 123.666 2.955 RESID 385 (W): HA 4.511 4.511 4.850 -0.339 RESID 385 (W): C 172.096 172.096 173.240 -1.144 RESID 385 (W): CA 56.082 56.082 55.567 0.515 RESID 385 (W): CB 34.174 34.174 33.366 0.808 RESID 385 (W): H 8.063 8.063 8.858 -0.795 RESID 386 (Y): N 124.129 124.129 123.120 1.009 RESID 386 (Y): HA 5.218 5.218 4.250 0.968 RESID 386 (Y): C 173.544 173.544 173.880 -0.336 RESID 386 (Y): CA 56.769 56.769 55.916 0.853 RESID 386 (Y): CB 40.433 40.433 36.775 3.658 RESID 386 (Y): H 7.954 7.954 7.978 -0.024 RESID 387 (V): N 121.167 121.167 120.552 0.615 RESID 387 (V): HA 3.863 3.863 4.038 -0.175 RESID 387 (V): C 172.675 172.675 174.807 -2.132 RESID 387 (V): CA 61.257 61.257 60.444 0.813 RESID 387 (V): CB 34.133 34.133 33.466 0.667 RESID 387 (V): H 8.409 8.409 6.904 1.505 RESID 388 (L): N 127.479 127.479 128.418 -0.939 RESID 388 (L): HA 5.423 5.423 4.778 0.645 RESID 388 (L): CA 53.496 53.496 53.544 -0.048 RESID 388 (L): CB 44.755 44.755 43.361 1.394 RESID 388 (L): H 8.200 8.200 8.259 -0.059 RESID 389 (V): N 120.778 120.778 119.882 0.896 RESID 389 (V): HA 5.840 5.840 4.657 1.183 RESID 389 (V): C 174.934 174.934 175.797 -0.863 RESID 389 (V): CA 57.827 57.827 59.988 -2.161 RESID 389 (V): CB 33.693 33.693 33.697 -0.004 RESID 389 (V): H 9.314 9.314 8.534 0.780 RESID 390 (S): N 113.588 113.588 116.140 -2.552 RESID 390 (S): HA 4.850 4.850 4.616 0.234 RESID 390 (S): C 174.691 174.691 174.864 -0.173 RESID 390 (S): CA 58.213 58.213 57.452 0.761 RESID 390 (S): CB 66.007 66.007 64.550 1.457 RESID 390 (S): H 8.803 8.803 8.173 0.630 RESID 391 (G): N 115.161 115.161 115.145 0.016 RESID 391 (G): C 172.208 172.208 173.204 -0.996 RESID 391 (G): CA 44.325 44.325 45.605 -1.280 RESID 391 (G): H 8.436 8.436 8.602 -0.166 RESID 392 (V): N 117.033 117.033 120.985 -3.952 RESID 392 (V): HA 4.480 4.480 3.955 0.525 RESID 392 (V): C 174.635 174.635 174.520 0.115 RESID 392 (V): CA 62.203 62.203 61.589 0.614 RESID 392 (V): CB 34.237 34.237 33.691 0.546 RESID 392 (V): H 7.188 7.188 7.796 -0.608 RESID 393 (Y): N 124.867 124.867 125.696 -0.829 RESID 393 (Y): HA 4.801 4.801 4.514 0.287 RESID 393 (Y): C 175.550 175.550 176.866 -1.316 RESID 393 (Y): CA 56.285 56.285 58.006 -1.721 RESID 393 (Y): CB 42.543 42.543 38.711 3.832 RESID 393 (Y): H 9.517 9.517 7.982 1.535 RESID 394 (A): N 124.217 124.217 126.399 -2.182 RESID 394 (A): HA 2.771 2.771 3.795 -1.024 RESID 394 (A): C 175.911 175.911 177.828 -1.917 RESID 394 (A): CA 53.257 53.257 54.722 -1.465 RESID 394 (A): CB 19.021 19.021 18.617 0.404 RESID 394 (A): H 8.984 8.984 8.703 0.281 RESID 395 (S): N 106.325 106.325 109.775 -3.450 RESID 395 (S): HA 4.769 4.769 4.763 0.006 RESID 395 (S): C 173.686 173.686 175.002 -1.316 RESID 395 (S): CA 56.031 56.031 56.388 -0.357 RESID 395 (S): CB 66.773 66.773 64.963 1.810 RESID 395 (S): H 7.251 7.251 7.681 -0.430 RESID 396 (K): N 123.531 123.531 121.617 1.914 RESID 396 (K): HA 2.894 2.894 3.365 -0.471 RESID 396 (K): C 178.040 178.040 177.746 0.294 RESID 396 (K): CA 59.543 59.543 58.449 1.094 RESID 396 (K): CB 31.636 31.636 31.570 0.066 RESID 396 (K): H 8.742 8.742 8.276 0.466 RESID 397 (E): N 118.740 118.740 119.962 -1.222 RESID 397 (E): HA 3.814 3.814 3.882 -0.068 RESID 397 (E): C 179.136 179.136 178.378 0.758 RESID 397 (E): CA 60.077 60.077 59.650 0.427 RESID 397 (E): CB 28.748 28.748 29.330 -0.582 RESID 397 (E): H 8.529 8.529 7.664 0.865 RESID 398 (E): N 119.987 119.987 119.168 0.819 RESID 398 (E): HA 3.835 3.835 3.933 -0.098 RESID 398 (E): C 178.564 178.564 178.679 -0.115 RESID 398 (E): CA 59.362 59.362 58.879 0.483 RESID 398 (E): CB 30.431 30.431 29.015 1.416 RESID 398 (E): H 7.804 7.804 8.505 -0.701 RESID 399 (A): N 122.630 122.630 122.436 0.194 RESID 399 (A): HA 2.588 2.588 3.193 -0.605 RESID 399 (A): C 177.764 177.764 178.848 -1.084 RESID 399 (A): CA 54.361 54.361 55.087 -0.726 RESID 399 (A): CB 17.665 17.665 18.019 -0.354 RESID 399 (A): H 7.294 7.294 7.544 -0.250 RESID 400 (K): N 115.403 115.403 118.146 -2.743 RESID 400 (K): HA 3.770 3.770 3.818 -0.048 RESID 400 (K): C 180.700 180.700 179.057 1.643 RESID 400 (K): CA 59.542 59.542 59.387 0.155 RESID 400 (K): CB 31.833 31.833 32.275 -0.442 RESID 400 (K): H 8.001 8.001 7.832 0.169 RESID 401 (K): N 119.756 119.756 118.127 1.629 RESID 401 (K): HA 3.969 3.969 4.076 -0.107 RESID 401 (K): C 178.347 178.347 178.565 -0.218 RESID 401 (K): CA 58.976 58.976 58.821 0.155 RESID 401 (K): CB 32.298 32.298 32.406 -0.108 RESID 401 (K): H 7.788 7.788 7.426 0.362 RESID 402 (A): N 120.725 120.725 121.631 -0.906 RESID 402 (A): HA 4.143 4.143 3.989 0.154 RESID 402 (A): C 180.118 180.118 179.201 0.917 RESID 402 (A): CA 53.772 53.772 54.919 -1.147 RESID 402 (A): CB 18.469 18.469 17.686 0.783 RESID 402 (A): H 7.334 7.334 8.101 -0.767 RESID 403 (V): N 120.431 120.431 118.151 2.280 RESID 403 (V): HA 3.362 3.362 3.658 -0.296 RESID 403 (V): C 177.205 177.205 177.764 -0.559 RESID 403 (V): CA 66.728 66.728 65.614 1.114 RESID 403 (V): CB 31.733 31.733 31.465 0.268 RESID 403 (V): H 7.480 7.480 7.501 -0.021 RESID 404 (S): N 110.126 110.126 111.892 -1.766 RESID 404 (S): HA 4.143 4.143 4.119 0.024 RESID 404 (S): C 174.813 174.813 175.622 -0.809 RESID 404 (S): CA 60.751 60.751 61.294 -0.543 RESID 404 (S): CB 63.287 63.287 63.064 0.223 RESID 404 (S): H 7.326 7.326 7.858 -0.532 RESID 405 (T): N 110.438 110.438 114.011 -3.573 RESID 405 (T): HA 4.461 4.461 4.093 0.368 RESID 405 (T): C 175.081 175.081 175.393 -0.312 RESID 405 (T): CA 61.761 61.761 64.140 -2.379 RESID 405 (T): CB 69.795 69.795 69.263 0.532 RESID 405 (T): H 7.634 7.634 7.509 0.125 RESID 406 (L): N 123.244 123.244 123.721 -0.477 RESID 406 (L): HA 4.640 4.640 4.243 0.397 RESID 406 (L): C 174.599 174.599 175.965 -1.366 RESID 406 (L): CA 53.295 53.295 54.350 -1.056 RESID 406 (L): CB 40.709 40.709 40.903 -0.194 RESID 406 (L): H 7.478 7.478 7.531 -0.053 RESID 407 (P): HA 4.493 4.493 4.512 -0.019 RESID 407 (P): C 177.743 177.743 177.310 0.433 RESID 407 (P): CA 63.144 63.144 62.312 0.832 RESID 407 (P): CB 32.921 32.921 32.434 0.488 RESID 408 (A): N 128.809 128.809 122.710 6.099 RESID 408 (A): HA 3.946 3.946 4.040 -0.095 RESID 408 (A): C 180.517 180.517 179.313 1.204 RESID 408 (A): CA 56.505 56.505 55.817 0.688 RESID 408 (A): CB 18.345 18.345 18.006 0.339 RESID 408 (A): H 9.168 9.168 8.651 0.517 RESID 409 (D): N 116.520 116.520 118.919 -2.399 RESID 409 (D): HA 4.462 4.462 4.450 0.012 RESID 409 (D): C 178.081 178.081 178.206 -0.125 RESID 409 (D): CA 56.935 56.935 57.150 -0.215 RESID 409 (D): CB 40.359 40.359 39.908 0.451 RESID 409 (D): H 9.359 9.359 8.734 0.625 RESID 410 (V): N 117.452 117.452 117.741 -0.289 RESID 410 (V): HA 4.089 4.089 4.168 -0.079 RESID 410 (V): C 178.675 178.675 178.757 -0.082 RESID 410 (V): CA 64.875 64.875 65.400 -0.525 RESID 410 (V): CB 31.285 31.285 32.056 -0.771 RESID 410 (V): H 7.355 7.355 7.862 -0.507 RESID 411 (Q): N 119.387 119.387 120.763 -1.376 RESID 411 (Q): HA 3.644 3.644 4.021 -0.377 RESID 411 (Q): C 179.168 179.168 178.648 0.520 RESID 411 (Q): CA 60.712 60.712 58.972 1.740 RESID 411 (Q): CB 28.510 28.510 28.651 -0.141 RESID 411 (Q): H 8.271 8.271 8.537 -0.266 RESID 412 (A): N 118.634 118.634 123.041 -4.407 RESID 412 (A): HA 4.265 4.265 4.182 0.083 RESID 412 (A): C 177.949 177.949 178.531 -0.582 RESID 412 (A): CA 53.941 53.941 54.693 -0.752 RESID 412 (A): CB 18.327 18.327 18.466 -0.139 RESID 412 (A): H 7.794 7.794 8.746 -0.952 RESID 413 (K): N 115.842 115.842 116.438 -0.596 RESID 413 (K): HA 4.332 4.332 4.241 0.091 RESID 413 (K): C 175.829 175.829 176.375 -0.546 RESID 413 (K): CA 55.370 55.370 55.007 0.363 RESID 413 (K): CB 31.484 31.484 31.777 -0.293 RESID 413 (K): H 7.398 7.398 7.470 -0.072 RESID 414 (N): N 113.776 113.776 119.791 -6.015 RESID 414 (N): HA 4.536 4.536 4.530 0.006 RESID 414 (N): C 171.075 171.075 172.908 -1.833 RESID 414 (N): CA 54.063 54.063 53.401 0.662 RESID 414 (N): CB 37.081 37.081 37.741 -0.660 RESID 414 (N): H 8.178 8.178 7.940 0.238 RESID 415 (P): HA 5.002 5.002 4.383 0.619 RESID 415 (P): C 175.682 175.682 176.065 -0.383 RESID 415 (P): CA 63.490 63.490 63.488 0.002 RESID 415 (P): CB 33.585 33.585 30.890 2.695 RESID 416 (W): N 117.925 117.925 124.890 -6.965 RESID 416 (W): HA 5.017 5.017 4.676 0.341 RESID 416 (W): C 173.607 173.607 175.550 -1.943 RESID 416 (W): CA 53.995 53.995 54.932 -0.937 RESID 416 (W): CB 31.507 31.507 29.160 2.347 RESID 416 (W): H 7.921 7.921 8.009 -0.088 RESID 417 (A): N 123.924 123.924 125.720 -1.796 RESID 417 (A): HA 4.755 4.755 4.237 0.518 RESID 417 (A): C 174.171 174.171 177.117 -2.946 RESID 417 (A): CA 51.637 51.637 52.351 -0.714 RESID 417 (A): CB 19.468 19.468 18.640 0.828 RESID 417 (A): H 8.878 8.878 8.411 0.467 RESID 418 (K): N 129.441 129.441 123.256 6.185 RESID 418 (K): HA 5.021 5.021 4.651 0.370 RESID 418 (K): C 173.451 173.451 173.730 -0.279 RESID 418 (K): CA 52.564 52.564 52.161 0.403 RESID 418 (K): CB 36.983 36.983 31.405 5.578 RESID 418 (K): H 9.235 9.235 7.718 1.517 RESID 419 (P): HA 3.764 3.764 4.087 -0.323 RESID 419 (P): C 178.893 178.893 178.056 0.837 RESID 419 (P): CA 62.895 62.895 63.093 -0.198 RESID 419 (P): CB 32.720 32.720 32.104 0.616 RESID 420 (L): N 126.746 126.746 120.719 6.027 RESID 420 (L): HA 3.803 3.803 4.088 -0.285 RESID 420 (L): C 179.040 179.040 177.573 1.467 RESID 420 (L): CA 57.368 57.368 56.600 0.768 RESID 420 (L): CB 39.941 39.941 41.142 -1.201 RESID 420 (L): H 9.179 9.179 8.574 0.605 RESID 421 (R): N 118.262 118.262 118.403 -0.141 RESID 421 (R): HA 4.059 4.059 4.072 -0.013 RESID 421 (R): C 178.140 178.140 178.315 -0.175 RESID 421 (R): CA 59.093 59.093 58.536 0.557 RESID 421 (R): CB 29.956 29.956 30.149 -0.194 RESID 421 (R): H 8.014 8.014 8.077 -0.063 RESID 422 (Q): N 116.539 116.539 118.970 -2.431 RESID 422 (Q): HA 4.210 4.210 4.213 -0.003 RESID 422 (Q): C 177.594 177.594 178.421 -0.827 RESID 422 (Q): CA 57.733 57.733 58.332 -0.599 RESID 422 (Q): CB 29.178 29.178 28.980 0.198 RESID 422 (Q): H 7.258 7.258 7.975 -0.717 RESID 423 (V): N 119.665 119.665 119.852 -0.187 RESID 423 (V): HA 3.548 3.548 3.776 -0.228 RESID 423 (V): C 177.040 177.040 176.759 0.281 RESID 423 (V): CA 65.447 65.447 64.854 0.593 RESID 423 (V): CB 32.553 32.553 31.202 1.351 RESID 423 (V): H 7.090 7.090 7.537 -0.447 RESID 424 (Q): N 115.032 115.032 118.431 -3.399 RESID 424 (Q): HA 3.565 3.565 3.997 -0.432 RESID 424 (Q): C 177.994 177.994 177.396 0.598 RESID 424 (Q): CA 58.883 58.883 57.949 0.934 RESID 424 (Q): CB 27.060 27.060 28.063 -1.003 RESID 424 (Q): H 8.553 8.553 7.441 1.112 RESID 425 (A): N 120.742 120.742 122.641 -1.899 RESID 425 (A): HA 4.158 4.158 3.944 0.214 RESID 425 (A): C 178.545 178.545 179.331 -0.786 RESID 425 (A): CA 54.275 54.275 55.053 -0.777 RESID 425 (A): CB 18.322 18.322 18.354 -0.032 RESID 425 (A): H 7.366 7.366 7.456 -0.090 RESID 426 (D): N 117.066 117.066 118.024 -0.958 RESID 426 (D): HA 4.708 4.708 4.549 0.159 RESID 426 (D): C 176.876 176.876 176.923 -0.047 RESID 426 (D): CA 55.223 55.223 55.394 -0.171 RESID 426 (D): CB 42.500 42.500 41.759 0.741 RESID 426 (D): H 7.628 7.628 7.824 -0.196 RESID 427 (L): N 119.853 119.853 121.056 -1.203 RESID 427 (L): HA 4.299 4.299 4.341 -0.042 RESID 427 (L): C 176.118 176.118 175.687 0.431 RESID 427 (L): CA 54.986 54.986 55.494 -0.508 RESID 427 (L): CB 42.078 42.078 42.538 -0.460 RESID 427 (L): H 7.242 7.242 7.474 -0.232 N HA C CA CB H RESID 325 (G): 4.835 ----- 1.171 0.729 ----- 0.505 RESID 326 (S): -0.018 0.188 1.167 -0.072 1.663 -0.081 RESID 332 (H): ----- 0.404 0.654 0.700 1.497 ----- RESID 333 (G): 0.874 ----- -0.243 0.797 ----- 0.217 RESID 334 (S): -2.472 0.528 -0.659 0.515 0.627 0.477 RESID 335 (N): -5.544 0.172 0.762 0.207 1.117 0.021 RESID 336 (N): -1.673 0.150 1.000 -0.411 -0.500 0.327 RESID 337 (N): -1.984 -0.355 2.617 1.078 -1.463 0.037 RESID 338 (G): -0.935 ----- 0.000 0.745 ----- 0.112 RESID 339 (S): -1.973 -0.354 -0.295 0.740 0.019 -0.287 RESID 340 (L): -1.522 -0.112 0.091 0.358 0.601 -0.318 RESID 341 (K): 0.109 -0.166 -0.249 0.839 0.785 0.292 RESID 342 (S): -3.105 0.170 -1.360 -1.390 1.055 0.057 RESID 343 (A): 0.040 -0.089 -1.685 0.593 -0.805 -0.563 RESID 344 (P): ----- -0.135 1.842 0.075 0.867 ----- RESID 345 (S): 0.059 -0.442 -0.600 2.262 -0.013 0.519 RESID 346 (S): -3.326 -0.031 0.737 -1.130 0.833 -0.024 RESID 347 (H): 1.645 -0.027 -1.186 1.081 0.870 0.435 RESID 348 (Y): -5.445 0.246 -1.123 -0.586 3.045 1.358 RESID 349 (T): 6.188 0.241 0.300 -2.062 -1.209 0.871 RESID 350 (L): 4.794 0.344 0.811 -0.335 -1.491 -0.359 RESID 351 (Q): 3.828 -0.121 0.206 1.106 -3.471 0.674 RESID 352 (L): -1.537 -0.034 0.900 -1.155 0.001 0.503 RESID 353 (S): -1.401 -0.095 -0.644 -0.692 -1.035 -0.363 RESID 354 (S): -1.027 0.771 0.764 0.653 1.236 -0.043 RESID 355 (S): -1.672 -0.276 -0.279 -0.071 -0.351 2.435 RESID 356 (S): 0.249 -0.569 0.619 0.745 0.591 -0.366 RESID 357 (N): 2.954 -0.084 -0.736 -1.158 1.555 0.386 RESID 358 (Y): 1.157 -1.108 0.044 0.975 -0.993 -0.931 RESID 359 (D): 0.842 -0.287 2.553 0.537 -0.256 -0.464 RESID 360 (N): 3.452 -0.427 1.032 1.143 -1.814 0.799 RESID 361 (L): -1.145 -0.132 0.634 -0.078 0.994 -0.400 RESID 362 (N): -1.157 -0.062 -0.260 0.097 2.441 -0.089 RESID 363 (G): -3.647 ----- 0.328 0.247 ----- 0.694 RESID 364 (W): 0.806 0.019 -1.210 -0.068 -1.453 0.178 RESID 365 (A): -0.599 -0.569 -0.302 -0.457 -1.126 -1.278 RESID 366 (K): -0.052 -0.033 2.222 0.816 -0.093 -0.272 RESID 367 (K): 2.200 -0.100 0.043 0.312 -0.189 0.309 RESID 368 (E): -0.786 -0.057 -1.076 -1.698 -1.393 0.055 RESID 369 (N): 1.451 0.044 0.397 -0.075 0.920 0.136 RESID 370 (L): -3.631 0.323 0.939 -0.444 1.725 0.284 RESID 371 (K): -3.314 0.494 0.396 -0.744 2.042 0.612 RESID 372 (N): -1.825 0.019 -0.511 -1.161 0.698 0.308 RESID 373 (Y): -2.041 0.518 -0.165 0.183 0.271 -0.513 RESID 374 (V): 2.557 0.000 -0.295 0.953 2.207 0.990 RESID 375 (V): 5.822 1.011 0.428 -0.850 0.298 0.602 RESID 376 (Y): 2.923 0.402 -1.492 -0.680 1.387 1.343 RESID 377 (E): 3.288 0.774 -0.509 0.045 1.825 0.144 RESID 378 (T): 6.616 0.156 0.065 -2.207 -1.886 0.820 RESID 379 (T): 3.982 0.491 0.614 0.306 1.312 0.272 RESID 380 (R): 0.559 -0.143 1.704 -1.156 1.498 0.487 RESID 381 (N): ----- -0.153 0.173 0.569 -1.069 ----- RESID 382 (G): -4.281 ----- -0.341 -0.705 ----- -0.038 RESID 383 (Q): 0.950 0.467 -0.963 0.161 0.708 -0.105 RESID 384 (P): ----- 0.193 0.316 0.959 0.545 ----- RESID 385 (W): 2.955 -0.339 -1.144 0.515 0.808 -0.795 RESID 386 (Y): 1.009 0.968 -0.336 0.853 3.658 -0.024 RESID 387 (V): 0.615 -0.175 -2.132 0.813 0.667 1.505 RESID 388 (L): -0.939 0.645 ----- -0.048 1.394 -0.059 RESID 389 (V): 0.896 1.183 -0.863 -2.161 -0.004 0.780 RESID 390 (S): -2.552 0.234 -0.173 0.761 1.457 0.630 RESID 391 (G): 0.016 ----- -0.996 -1.280 ----- -0.166 RESID 392 (V): -3.952 0.525 0.115 0.614 0.546 -0.608 RESID 393 (Y): -0.829 0.287 -1.316 -1.721 3.832 1.535 RESID 394 (A): -2.182 -1.024 -1.917 -1.465 0.404 0.281 RESID 395 (S): -3.450 0.006 -1.316 -0.357 1.810 -0.430 RESID 396 (K): 1.914 -0.471 0.294 1.094 0.066 0.466 RESID 397 (E): -1.222 -0.068 0.758 0.427 -0.582 0.865 RESID 398 (E): 0.819 -0.098 -0.115 0.483 1.416 -0.701 RESID 399 (A): 0.194 -0.605 -1.084 -0.726 -0.354 -0.250 RESID 400 (K): -2.743 -0.048 1.643 0.155 -0.442 0.169 RESID 401 (K): 1.629 -0.107 -0.218 0.155 -0.108 0.362 RESID 402 (A): -0.906 0.154 0.917 -1.147 0.783 -0.767 RESID 403 (V): 2.280 -0.296 -0.559 1.114 0.268 -0.021 RESID 404 (S): -1.766 0.024 -0.809 -0.543 0.223 -0.532 RESID 405 (T): -3.573 0.368 -0.312 -2.379 0.532 0.125 RESID 406 (L): -0.477 0.397 -1.366 -1.056 -0.194 -0.053 RESID 407 (P): ----- -0.019 0.433 0.832 0.488 ----- RESID 408 (A): 6.099 -0.095 1.204 0.688 0.339 0.517 RESID 409 (D): -2.399 0.012 -0.125 -0.215 0.451 0.625 RESID 410 (V): -0.289 -0.079 -0.082 -0.525 -0.771 -0.507 RESID 411 (Q): -1.376 -0.377 0.520 1.740 -0.141 -0.266 RESID 412 (A): -4.407 0.083 -0.582 -0.752 -0.139 -0.952 RESID 413 (K): -0.596 0.091 -0.546 0.363 -0.293 -0.072 RESID 414 (N): -6.015 0.006 -1.833 0.662 -0.660 0.238 RESID 415 (P): ----- 0.619 -0.383 0.002 2.695 ----- RESID 416 (W): -6.965 0.341 -1.943 -0.937 2.347 -0.088 RESID 417 (A): -1.796 0.518 -2.946 -0.714 0.828 0.467 RESID 418 (K): 6.185 0.370 -0.279 0.403 5.578 1.517 RESID 419 (P): ----- -0.323 0.837 -0.198 0.616 ----- RESID 420 (L): 6.027 -0.285 1.467 0.768 -1.201 0.605 RESID 421 (R): -0.141 -0.013 -0.175 0.557 -0.194 -0.063 RESID 422 (Q): -2.431 -0.003 -0.827 -0.599 0.198 -0.717 RESID 423 (V): -0.187 -0.228 0.281 0.593 1.351 -0.447 RESID 424 (Q): -3.399 -0.432 0.598 0.934 -1.003 1.112 RESID 425 (A): -1.899 0.214 -0.786 -0.777 -0.032 -0.090 RESID 426 (D): -0.958 0.159 -0.047 -0.171 0.741 -0.196 RESID 427 (L): -1.203 -0.042 0.431 -0.508 -0.460 -0.232 DATA CS_STAT_INFO N RMS: 2.894 ppm Count: 92 Average Difference: 0.245 +/- 2.899 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 105 Average Difference: -0.066 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 98 Average Difference: 0.055 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 0.912 ppm Count: 99 Average Difference: 0.040 +/- 0.916 ppm DATA CS_STAT_INFO CB RMS: 1.399 ppm Count: 93 Average Difference: -0.451 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 92 Average Difference: -0.156 +/- 0.619 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 121.039 0.844 RESID 324 (R): HA 4.344 4.344 4.412 -0.068 RESID 324 (R): C 176.887 176.887 176.065 0.822 RESID 324 (R): CA 56.505 56.505 56.003 0.502 RESID 324 (R): CB 30.734 30.734 30.697 0.037 RESID 324 (R): H 8.373 8.373 8.261 0.112 RESID 325 (G): N 111.231 111.231 108.614 2.617 RESID 325 (G): C 174.037 174.037 173.338 0.699 RESID 325 (G): CA 45.228 45.228 44.521 0.707 RESID 325 (G): H 8.683 8.683 8.179 0.504 RESID 326 (S): N 115.541 115.541 117.082 -1.541 RESID 326 (S): HA 4.377 4.377 4.297 0.080 RESID 326 (S): C 174.454 174.454 174.131 0.323 RESID 326 (S): CA 58.315 58.315 58.244 0.071 RESID 326 (S): CB 63.902 63.902 63.510 0.392 RESID 326 (S): H 8.237 8.237 7.972 0.265 RESID 332 (H): HA 4.580 4.580 3.982 0.598 RESID 332 (H): C 175.292 175.292 175.446 -0.154 RESID 332 (H): CA 55.946 55.946 55.987 -0.041 RESID 332 (H): CB 30.123 30.123 29.058 1.065 RESID 333 (G): N 110.527 110.527 109.214 1.313 RESID 333 (G): C 174.126 174.126 174.625 -0.499 RESID 333 (G): CA 45.327 45.327 46.574 -1.247 RESID 333 (G): H 8.540 8.540 8.630 -0.090 RESID 334 (S): N 115.752 115.752 118.145 -2.393 RESID 334 (S): HA 4.436 4.436 4.223 0.213 RESID 334 (S): C 174.538 174.538 172.657 1.881 RESID 334 (S): CA 58.486 58.486 58.227 0.259 RESID 334 (S): CB 63.927 63.927 63.551 0.376 RESID 334 (S): H 8.356 8.356 8.002 0.354 RESID 335 (N): N 120.410 120.410 124.102 -3.692 RESID 335 (N): HA 4.729 4.729 4.590 0.139 RESID 335 (N): C 175.116 175.116 174.293 0.823 RESID 335 (N): CA 53.386 53.386 53.757 -0.370 RESID 335 (N): CB 38.668 38.668 39.089 -0.421 RESID 335 (N): H 8.575 8.575 8.481 0.094 RESID 336 (N): N 119.094 119.094 124.060 -4.966 RESID 336 (N): HA 4.729 4.729 4.729 0.000 RESID 336 (N): C 175.395 175.395 173.740 1.655 RESID 336 (N): CA 53.385 53.385 52.570 0.815 RESID 336 (N): CB 38.669 38.669 38.325 0.344 RESID 336 (N): H 8.447 8.447 8.644 -0.197 RESID 337 (N): N 118.915 118.915 118.005 0.910 RESID 337 (N): HA 4.534 4.534 4.819 -0.285 RESID 337 (N): C 176.390 176.390 175.076 1.314 RESID 337 (N): CA 53.991 53.991 52.681 1.310 RESID 337 (N): CB 38.621 38.621 39.480 -0.859 RESID 337 (N): H 8.446 8.446 8.365 0.081 RESID 338 (G): N 108.851 108.851 107.933 0.918 RESID 338 (G): C 175.459 175.459 175.321 0.138 RESID 338 (G): CA 46.752 46.752 45.549 1.203 RESID 338 (G): H 8.454 8.454 8.330 0.124 RESID 339 (S): N 116.218 116.218 116.984 -0.766 RESID 339 (S): HA 4.229 4.229 4.250 -0.021 RESID 339 (S): C 175.869 175.869 175.096 0.773 RESID 339 (S): CA 59.759 59.759 59.405 0.354 RESID 339 (S): CB 62.973 62.973 63.206 -0.233 RESID 339 (S): H 8.170 8.170 8.544 -0.374 RESID 340 (L): N 121.515 121.515 121.872 -0.357 RESID 340 (L): HA 4.002 4.002 4.173 -0.171 RESID 340 (L): C 178.399 178.399 178.044 0.355 RESID 340 (L): CA 57.151 57.151 57.132 0.019 RESID 340 (L): CB 42.076 42.076 42.193 -0.117 RESID 340 (L): H 7.790 7.790 7.610 0.180 RESID 341 (K): N 117.145 117.145 116.479 0.666 RESID 341 (K): HA 3.808 3.808 3.912 -0.104 RESID 341 (K): C 176.960 176.960 177.745 -0.785 RESID 341 (K): CA 59.192 59.192 58.939 0.253 RESID 341 (K): CB 32.793 32.793 31.702 1.091 RESID 341 (K): H 7.893 7.893 8.469 -0.576 RESID 342 (S): N 110.377 110.377 112.708 -2.331 RESID 342 (S): HA 4.369 4.369 4.398 -0.029 RESID 342 (S): C 173.735 173.735 174.572 -0.837 RESID 342 (S): CA 58.141 58.141 57.751 0.390 RESID 342 (S): CB 63.900 63.900 63.467 0.433 RESID 342 (S): H 7.546 7.546 7.557 -0.011 RESID 343 (A): N 125.662 125.662 125.720 -0.058 RESID 343 (A): HA 4.362 4.362 4.515 -0.153 RESID 343 (A): C 174.051 174.051 175.363 -1.312 RESID 343 (A): CA 50.572 50.572 49.760 0.812 RESID 343 (A): CB 18.134 18.134 18.832 -0.698 RESID 343 (A): H 6.852 6.852 8.096 -1.244 RESID 344 (P): HA 4.238 4.238 4.362 -0.124 RESID 344 (P): C 178.184 178.184 176.762 1.422 RESID 344 (P): CA 63.082 63.082 62.801 0.281 RESID 344 (P): CB 31.604 31.604 30.717 0.887 RESID 345 (S): N 118.662 118.662 120.456 -1.794 RESID 345 (S): HA 3.825 3.825 4.187 -0.362 RESID 345 (S): C 174.231 174.231 175.488 -1.257 RESID 345 (S): CA 60.892 60.892 60.006 0.886 RESID 345 (S): CB 63.223 63.223 62.991 0.232 RESID 345 (S): H 8.566 8.566 8.281 0.285 RESID 346 (S): N 111.938 111.938 116.729 -4.791 RESID 346 (S): HA 4.383 4.383 4.387 -0.004 RESID 346 (S): C 175.152 175.152 174.856 0.296 RESID 346 (S): CA 58.247 58.247 59.146 -0.899 RESID 346 (S): CB 63.958 63.958 63.478 0.479 RESID 346 (S): H 7.675 7.675 7.875 -0.200 RESID 347 (H): N 122.882 122.882 120.702 2.180 RESID 347 (H): HA 4.850 4.850 4.396 0.454 RESID 347 (H): C 173.574 173.574 174.898 -1.324 RESID 347 (H): CA 56.075 56.075 56.448 -0.373 RESID 347 (H): CB 31.848 31.848 30.107 1.741 RESID 347 (H): H 7.628 7.628 7.504 0.124 RESID 348 (Y): N 117.921 117.921 122.885 -4.964 RESID 348 (Y): HA 4.989 4.989 4.548 0.441 RESID 348 (Y): C 174.086 174.086 175.255 -1.169 RESID 348 (Y): CA 58.187 58.187 58.478 -0.291 RESID 348 (Y): CB 43.834 43.834 40.848 2.986 RESID 348 (Y): H 9.606 9.606 8.265 1.341 RESID 349 (T): N 115.914 115.914 114.529 1.385 RESID 349 (T): HA 5.027 5.027 4.668 0.359 RESID 349 (T): C 172.904 172.904 174.111 -1.207 RESID 349 (T): CA 58.835 58.835 61.613 -2.778 RESID 349 (T): CB 70.587 70.587 69.069 1.518 RESID 349 (T): H 8.974 8.974 8.376 0.598 RESID 350 (L): N 123.392 123.392 127.612 -4.220 RESID 350 (L): HA 4.989 4.989 4.180 0.809 RESID 350 (L): C 176.111 176.111 176.236 -0.125 RESID 350 (L): CA 53.098 53.098 55.675 -2.577 RESID 350 (L): CB 44.870 44.870 42.212 2.658 RESID 350 (L): H 8.249 8.249 8.555 -0.306 RESID 351 (Q): N 122.797 122.797 119.500 3.297 RESID 351 (Q): HA 4.553 4.553 4.271 0.282 RESID 351 (Q): C 175.435 175.435 175.088 0.347 RESID 351 (Q): CA 55.943 55.943 56.428 -0.485 RESID 351 (Q): CB 27.231 27.231 30.241 -3.010 RESID 351 (Q): H 8.915 8.915 7.772 1.143 RESID 352 (L): N 125.239 125.239 121.611 3.628 RESID 352 (L): HA 4.367 4.367 4.789 -0.422 RESID 352 (L): C 177.250 177.250 176.045 1.205 RESID 352 (L): CA 56.101 56.101 55.825 0.276 RESID 352 (L): CB 43.100 43.100 44.102 -1.002 RESID 352 (L): H 8.920 8.920 8.721 0.199 RESID 353 (S): N 106.816 106.816 109.336 -2.520 RESID 353 (S): HA 4.493 4.493 4.564 -0.071 RESID 353 (S): C 171.831 171.831 172.743 -0.912 RESID 353 (S): CA 57.160 57.160 57.395 -0.235 RESID 353 (S): CB 64.360 64.360 64.073 0.287 RESID 353 (S): H 7.548 7.548 8.238 -0.690 RESID 354 (S): N 113.518 113.518 114.249 -0.731 RESID 354 (S): HA 5.026 5.026 4.171 0.855 RESID 354 (S): C 172.512 172.512 171.566 0.946 RESID 354 (S): CA 57.285 57.285 56.508 0.777 RESID 354 (S): CB 65.347 65.347 64.332 1.014 RESID 354 (S): H 8.127 8.127 8.128 -0.001 RESID 355 (S): N 114.624 114.624 114.993 -0.369 RESID 355 (S): HA 4.106 4.106 4.333 -0.227 RESID 355 (S): C 171.639 171.639 171.866 -0.227 RESID 355 (S): CA 57.276 57.276 57.469 -0.193 RESID 355 (S): CB 64.539 64.539 64.261 0.278 RESID 355 (S): H 8.616 8.616 6.583 2.033 RESID 356 (S): N 116.467 116.467 115.187 1.280 RESID 356 (S): HA 4.241 4.241 5.025 -0.784 RESID 356 (S): C 173.820 173.820 172.960 0.860 RESID 356 (S): CA 59.074 59.074 58.564 0.510 RESID 356 (S): CB 63.741 63.741 63.764 -0.023 RESID 356 (S): H 8.132 8.132 8.425 -0.293 RESID 357 (N): N 122.206 122.206 119.616 2.590 RESID 357 (N): HA 4.921 4.921 4.912 0.009 RESID 357 (N): C 172.965 172.965 174.645 -1.680 RESID 357 (N): CA 52.447 52.447 53.043 -0.596 RESID 357 (N): CB 40.925 40.925 40.700 0.225 RESID 357 (N): H 8.511 8.511 8.296 0.215 RESID 358 (Y): N 127.519 127.519 124.304 3.215 RESID 358 (Y): HA 2.972 2.972 4.166 -1.194 RESID 358 (Y): C 176.522 176.522 176.694 -0.172 RESID 358 (Y): CA 61.969 61.969 61.751 0.218 RESID 358 (Y): CB 37.711 37.711 38.719 -1.008 RESID 358 (Y): H 8.002 8.002 8.497 -0.495 RESID 359 (D): N 118.658 118.658 118.934 -0.276 RESID 359 (D): HA 4.144 4.144 4.481 -0.337 RESID 359 (D): C 179.804 179.804 177.258 2.546 RESID 359 (D): CA 57.503 57.503 56.388 1.115 RESID 359 (D): CB 40.178 40.178 40.420 -0.242 RESID 359 (D): H 8.033 8.033 8.751 -0.718 RESID 360 (N): N 119.802 119.802 115.014 4.788 RESID 360 (N): HA 4.303 4.303 4.722 -0.419 RESID 360 (N): C 177.720 177.720 176.664 1.056 RESID 360 (N): CA 55.450 55.450 53.993 1.457 RESID 360 (N): CB 37.763 37.763 38.921 -1.158 RESID 360 (N): H 8.380 8.380 8.062 0.318 RESID 361 (L): N 121.625 121.625 122.602 -0.977 RESID 361 (L): HA 4.097 4.097 4.315 -0.218 RESID 361 (L): C 177.738 177.738 177.626 0.112 RESID 361 (L): CA 57.565 57.565 57.398 0.167 RESID 361 (L): CB 42.728 42.728 42.024 0.704 RESID 361 (L): H 7.243 7.243 8.305 -1.062 RESID 362 (N): N 116.601 116.601 117.412 -0.811 RESID 362 (N): HA 4.145 4.145 4.195 -0.050 RESID 362 (N): C 177.253 177.253 177.269 -0.016 RESID 362 (N): CA 56.527 56.527 56.265 0.262 RESID 362 (N): CB 39.326 39.326 38.018 1.308 RESID 362 (N): H 8.284 8.284 7.907 0.377 RESID 363 (G): N 104.958 104.958 107.851 -2.893 RESID 363 (G): C 176.323 176.323 175.993 0.330 RESID 363 (G): CA 46.839 46.839 46.814 0.025 RESID 363 (G): H 8.334 8.334 8.434 -0.100 RESID 364 (W): N 125.066 125.066 124.763 0.303 RESID 364 (W): HA 4.226 4.226 4.239 -0.013 RESID 364 (W): C 176.509 176.509 177.695 -1.186 RESID 364 (W): CA 61.489 61.489 60.706 0.783 RESID 364 (W): CB 27.876 27.876 29.269 -1.393 RESID 364 (W): H 7.833 7.833 7.494 0.339 RESID 365 (A): N 120.030 120.030 120.362 -0.332 RESID 365 (A): HA 2.994 2.994 3.345 -0.351 RESID 365 (A): C 179.186 179.186 179.602 -0.416 RESID 365 (A): CA 55.001 55.001 55.208 -0.207 RESID 365 (A): CB 17.088 17.088 17.996 -0.908 RESID 365 (A): H 7.701 7.701 8.489 -0.788 RESID 366 (K): N 115.064 115.064 116.427 -1.363 RESID 366 (K): HA 4.033 4.033 4.008 0.024 RESID 366 (K): C 180.830 180.830 179.269 1.561 RESID 366 (K): CA 58.991 58.991 58.413 0.578 RESID 366 (K): CB 32.350 32.350 32.188 0.162 RESID 366 (K): H 7.562 7.562 7.624 -0.062 RESID 367 (K): N 123.180 123.180 119.948 3.232 RESID 367 (K): HA 3.907 3.907 4.022 -0.115 RESID 367 (K): C 178.319 178.319 178.768 -0.449 RESID 367 (K): CA 59.044 59.044 58.532 0.512 RESID 367 (K): CB 32.066 32.066 31.876 0.190 RESID 367 (K): H 8.067 8.067 7.846 0.221 RESID 368 (E): N 114.882 114.882 115.063 -0.181 RESID 368 (E): HA 3.917 3.917 4.019 -0.102 RESID 368 (E): C 174.639 174.639 175.558 -0.919 RESID 368 (E): CA 55.016 55.016 56.810 -1.794 RESID 368 (E): CB 27.677 27.677 28.566 -0.889 RESID 368 (E): H 7.488 7.488 7.430 0.058 RESID 369 (N): N 114.944 114.944 114.374 0.570 RESID 369 (N): HA 4.272 4.272 4.214 0.058 RESID 369 (N): C 174.759 174.759 174.821 -0.062 RESID 369 (N): CA 53.704 53.704 53.876 -0.172 RESID 369 (N): CB 37.059 37.059 36.065 0.994 RESID 369 (N): H 7.772 7.772 7.576 0.196 RESID 370 (L): N 116.008 116.008 118.076 -2.068 RESID 370 (L): HA 4.120 4.120 3.912 0.208 RESID 370 (L): C 177.056 177.056 176.684 0.372 RESID 370 (L): CA 55.118 55.118 55.407 -0.289 RESID 370 (L): CB 41.917 41.917 41.335 0.582 RESID 370 (L): H 7.463 7.463 7.189 0.274 RESID 371 (K): N 120.012 120.012 122.018 -2.006 RESID 371 (K): HA 4.560 4.560 4.393 0.167 RESID 371 (K): C 176.481 176.481 176.467 0.014 RESID 371 (K): CA 55.329 55.329 55.107 0.222 RESID 371 (K): CB 34.555 34.555 33.163 1.392 RESID 371 (K): H 8.518 8.518 7.912 0.606 RESID 372 (N): N 117.610 117.610 120.349 -2.739 RESID 372 (N): HA 4.514 4.514 4.312 0.202 RESID 372 (N): C 173.445 173.445 173.123 0.322 RESID 372 (N): CA 53.437 53.437 53.987 -0.550 RESID 372 (N): CB 37.932 37.932 38.390 -0.458 RESID 372 (N): H 8.734 8.734 8.761 -0.027 RESID 373 (Y): N 117.151 117.151 116.300 0.851 RESID 373 (Y): HA 5.395 5.395 4.967 0.428 RESID 373 (Y): C 173.549 173.549 173.684 -0.135 RESID 373 (Y): CA 55.782 55.782 56.247 -0.465 RESID 373 (Y): CB 40.411 40.411 40.320 0.091 RESID 373 (Y): H 7.570 7.570 7.548 0.022 RESID 374 (V): N 120.887 120.887 123.023 -2.136 RESID 374 (V): HA 4.298 4.298 4.300 -0.002 RESID 374 (V): C 174.289 174.289 174.914 -0.625 RESID 374 (V): CA 61.714 61.714 61.604 0.110 RESID 374 (V): CB 36.584 36.584 35.038 1.546 RESID 374 (V): H 9.140 9.140 8.954 0.186 RESID 375 (V): N 126.060 126.060 122.159 3.901 RESID 375 (V): HA 5.415 5.415 4.503 0.912 RESID 375 (V): C 175.803 175.803 175.636 0.167 RESID 375 (V): CA 60.656 60.656 61.665 -1.009 RESID 375 (V): CB 32.736 32.736 31.570 1.166 RESID 375 (V): H 8.600 8.600 8.264 0.336 RESID 376 (Y): N 125.706 125.706 124.703 1.003 RESID 376 (Y): HA 5.422 5.422 5.037 0.385 RESID 376 (Y): C 172.139 172.139 173.748 -1.609 RESID 376 (Y): CA 55.129 55.129 55.514 -0.385 RESID 376 (Y): CB 41.657 41.657 40.511 1.146 RESID 376 (Y): H 9.292 9.292 8.219 1.073 RESID 377 (E): N 122.063 122.063 119.545 2.518 RESID 377 (E): HA 4.714 4.714 4.275 0.439 RESID 377 (E): C 175.011 175.011 175.250 -0.239 RESID 377 (E): CA 55.143 55.143 55.336 -0.193 RESID 377 (E): CB 32.659 32.659 30.302 2.357 RESID 377 (E): H 8.758 8.758 8.656 0.102 RESID 378 (T): N 122.855 122.855 113.560 9.295 RESID 378 (T): HA 4.848 4.848 4.517 0.331 RESID 378 (T): C 173.550 173.550 173.206 0.344 RESID 378 (T): CA 58.732 58.732 61.058 -2.326 RESID 378 (T): CB 70.181 70.181 71.546 -1.365 RESID 378 (T): H 9.160 9.160 7.508 1.651 RESID 379 (T): N 116.629 116.629 114.100 2.529 RESID 379 (T): HA 5.145 5.145 4.464 0.681 RESID 379 (T): C 173.973 173.973 173.254 0.719 RESID 379 (T): CA 60.517 60.517 61.115 -0.599 RESID 379 (T): CB 71.582 71.582 70.748 0.834 RESID 379 (T): H 8.677 8.677 8.402 0.275 RESID 380 (R): N 124.546 124.546 124.172 0.374 RESID 380 (R): HA 4.308 4.308 4.475 -0.167 RESID 380 (R): C 176.074 176.074 174.749 1.325 RESID 380 (R): CA 55.510 55.510 56.611 -1.101 RESID 380 (R): CB 32.473 32.473 31.514 0.959 RESID 380 (R): H 9.117 9.117 8.485 0.632 RESID 381 (N): HA 4.306 4.306 4.539 -0.233 RESID 381 (N): C 175.444 175.444 175.580 -0.136 RESID 381 (N): CA 54.237 54.237 53.714 0.523 RESID 381 (N): CB 37.213 37.213 38.388 -1.175 RESID 382 (G): N 103.015 103.015 108.152 -5.137 RESID 382 (G): C 173.488 173.488 173.461 0.027 RESID 382 (G): CA 45.473 45.473 46.085 -0.612 RESID 382 (G): H 8.639 8.639 8.706 -0.067 RESID 383 (Q): N 119.903 119.903 117.878 2.025 RESID 383 (Q): HA 5.000 5.000 4.500 0.500 RESID 383 (Q): C 172.730 172.730 173.315 -0.585 RESID 383 (Q): CA 52.691 52.691 52.518 0.173 RESID 383 (Q): CB 30.711 30.711 29.914 0.797 RESID 383 (Q): H 7.697 7.697 7.765 -0.068 RESID 384 (P): HA 4.614 4.614 4.332 0.282 RESID 384 (P): C 175.576 175.576 175.447 0.129 RESID 384 (P): CA 64.002 64.002 62.860 1.142 RESID 384 (P): CB 32.545 32.545 32.054 0.491 RESID 385 (W): N 126.621 126.621 124.419 2.202 RESID 385 (W): HA 4.511 4.511 4.866 -0.355 RESID 385 (W): C 172.096 172.096 173.744 -1.648 RESID 385 (W): CA 56.082 56.082 55.593 0.489 RESID 385 (W): CB 34.174 34.174 33.214 0.960 RESID 385 (W): H 8.063 8.063 8.475 -0.412 RESID 386 (Y): N 124.129 124.129 125.711 -1.582 RESID 386 (Y): HA 5.218 5.218 4.116 1.102 RESID 386 (Y): C 173.544 173.544 173.909 -0.365 RESID 386 (Y): CA 56.769 56.769 56.875 -0.106 RESID 386 (Y): CB 40.433 40.433 36.667 3.766 RESID 386 (Y): H 7.954 7.954 8.194 -0.240 RESID 387 (V): N 121.167 121.167 120.731 0.436 RESID 387 (V): HA 3.863 3.863 3.948 -0.085 RESID 387 (V): C 172.675 172.675 174.277 -1.602 RESID 387 (V): CA 61.257 61.257 60.632 0.625 RESID 387 (V): CB 34.133 34.133 33.237 0.896 RESID 387 (V): H 8.409 8.409 6.705 1.704 RESID 388 (L): N 127.479 127.479 122.890 4.589 RESID 388 (L): HA 5.423 5.423 4.874 0.549 RESID 388 (L): CA 53.496 53.496 53.286 0.210 RESID 388 (L): CB 44.755 44.755 45.330 -0.575 RESID 388 (L): H 8.200 8.200 8.197 0.003 RESID 389 (V): N 120.778 120.778 113.773 7.005 RESID 389 (V): HA 5.840 5.840 4.724 1.116 RESID 389 (V): C 174.934 174.934 174.089 0.845 RESID 389 (V): CA 57.827 57.827 60.776 -2.949 RESID 389 (V): CB 33.693 33.693 34.689 -0.996 RESID 389 (V): H 9.314 9.314 8.508 0.806 RESID 390 (S): N 113.588 113.588 120.146 -6.558 RESID 390 (S): HA 4.850 4.850 4.877 -0.027 RESID 390 (S): C 174.691 174.691 173.623 1.068 RESID 390 (S): CA 58.213 58.213 57.743 0.470 RESID 390 (S): CB 66.007 66.007 65.887 0.120 RESID 390 (S): H 8.803 8.803 8.409 0.394 RESID 391 (G): N 115.161 115.161 110.088 5.073 RESID 391 (G): C 172.208 172.208 172.438 -0.230 RESID 391 (G): CA 44.325 44.325 44.577 -0.251 RESID 391 (G): H 8.436 8.436 8.591 -0.155 RESID 392 (V): N 117.033 117.033 122.378 -5.345 RESID 392 (V): HA 4.480 4.480 4.347 0.133 RESID 392 (V): C 174.635 174.635 175.070 -0.435 RESID 392 (V): CA 62.203 62.203 61.173 1.030 RESID 392 (V): CB 34.237 34.237 31.913 2.324 RESID 392 (V): H 7.188 7.188 7.881 -0.693 RESID 393 (Y): N 124.867 124.867 124.692 0.175 RESID 393 (Y): HA 4.801 4.801 4.581 0.220 RESID 393 (Y): C 175.550 175.550 176.743 -1.193 RESID 393 (Y): CA 56.285 56.285 57.447 -1.162 RESID 393 (Y): CB 42.543 42.543 38.973 3.570 RESID 393 (Y): H 9.517 9.517 8.216 1.301 RESID 394 (A): N 124.217 124.217 127.279 -3.062 RESID 394 (A): HA 2.771 2.771 3.775 -1.004 RESID 394 (A): C 175.911 175.911 177.120 -1.209 RESID 394 (A): CA 53.257 53.257 55.200 -1.944 RESID 394 (A): CB 19.021 19.021 19.120 -0.100 RESID 394 (A): H 8.984 8.984 8.638 0.346 RESID 395 (S): N 106.325 106.325 109.006 -2.681 RESID 395 (S): HA 4.769 4.769 4.344 0.425 RESID 395 (S): C 173.686 173.686 174.424 -0.738 RESID 395 (S): CA 56.031 56.031 56.404 -0.373 RESID 395 (S): CB 66.773 66.773 64.971 1.802 RESID 395 (S): H 7.251 7.251 7.563 -0.312 RESID 396 (K): N 123.531 123.531 121.081 2.450 RESID 396 (K): HA 2.894 2.894 3.703 -0.809 RESID 396 (K): C 178.040 178.040 178.012 0.028 RESID 396 (K): CA 59.543 59.543 58.766 0.777 RESID 396 (K): CB 31.636 31.636 32.126 -0.490 RESID 396 (K): H 8.742 8.742 8.090 0.652 RESID 397 (E): N 118.740 118.740 117.219 1.521 RESID 397 (E): HA 3.814 3.814 3.880 -0.066 RESID 397 (E): C 179.136 179.136 178.713 0.423 RESID 397 (E): CA 60.077 60.077 59.360 0.717 RESID 397 (E): CB 28.748 28.748 28.696 0.052 RESID 397 (E): H 8.529 8.529 8.108 0.421 RESID 398 (E): N 119.987 119.987 118.951 1.036 RESID 398 (E): HA 3.835 3.835 4.200 -0.365 RESID 398 (E): C 178.564 178.564 178.210 0.354 RESID 398 (E): CA 59.362 59.362 57.825 1.537 RESID 398 (E): CB 30.431 30.431 29.607 0.824 RESID 398 (E): H 7.804 7.804 7.643 0.161 RESID 399 (A): N 122.630 122.630 121.616 1.014 RESID 399 (A): HA 2.588 2.588 3.381 -0.793 RESID 399 (A): C 177.764 177.764 178.409 -0.645 RESID 399 (A): CA 54.361 54.361 53.472 0.889 RESID 399 (A): CB 17.665 17.665 18.046 -0.381 RESID 399 (A): H 7.294 7.294 7.681 -0.387 RESID 400 (K): N 115.403 115.403 119.935 -4.532 RESID 400 (K): HA 3.770 3.770 3.945 -0.175 RESID 400 (K): C 180.700 180.700 178.575 2.125 RESID 400 (K): CA 59.542 59.542 59.317 0.225 RESID 400 (K): CB 31.833 31.833 32.347 -0.514 RESID 400 (K): H 8.001 8.001 8.025 -0.024 RESID 401 (K): N 119.756 119.756 118.175 1.581 RESID 401 (K): HA 3.969 3.969 3.976 -0.007 RESID 401 (K): C 178.347 178.347 178.726 -0.379 RESID 401 (K): CA 58.976 58.976 58.739 0.238 RESID 401 (K): CB 32.298 32.298 31.679 0.619 RESID 401 (K): H 7.788 7.788 8.027 -0.239 RESID 402 (A): N 120.725 120.725 122.734 -2.009 RESID 402 (A): HA 4.143 4.143 3.984 0.159 RESID 402 (A): C 180.118 180.118 179.358 0.760 RESID 402 (A): CA 53.772 53.772 54.691 -0.919 RESID 402 (A): CB 18.469 18.469 17.718 0.750 RESID 402 (A): H 7.334 7.334 7.233 0.101 RESID 403 (V): N 120.431 120.431 116.826 3.605 RESID 403 (V): HA 3.362 3.362 3.678 -0.316 RESID 403 (V): C 177.205 177.205 177.205 0.000 RESID 403 (V): CA 66.728 66.728 65.421 1.307 RESID 403 (V): CB 31.733 31.733 31.402 0.331 RESID 403 (V): H 7.480 7.480 7.744 -0.264 RESID 404 (S): N 110.126 110.126 113.084 -2.958 RESID 404 (S): HA 4.143 4.143 4.274 -0.131 RESID 404 (S): C 174.813 174.813 175.764 -0.951 RESID 404 (S): CA 60.751 60.751 60.599 0.152 RESID 404 (S): CB 63.287 63.287 63.564 -0.277 RESID 404 (S): H 7.326 7.326 7.716 -0.390 RESID 405 (T): N 110.438 110.438 115.251 -4.813 RESID 405 (T): HA 4.461 4.461 4.104 0.357 RESID 405 (T): C 175.081 175.081 175.820 -0.739 RESID 405 (T): CA 61.761 61.761 64.174 -2.413 RESID 405 (T): CB 69.795 69.795 69.042 0.753 RESID 405 (T): H 7.634 7.634 7.955 -0.321 RESID 406 (L): N 123.244 123.244 122.058 1.186 RESID 406 (L): HA 4.640 4.640 4.131 0.509 RESID 406 (L): C 174.599 174.599 176.048 -1.449 RESID 406 (L): CA 53.295 53.295 54.444 -1.149 RESID 406 (L): CB 40.709 40.709 40.926 -0.217 RESID 406 (L): H 7.478 7.478 7.483 -0.005 RESID 407 (P): HA 4.493 4.493 4.510 -0.017 RESID 407 (P): C 177.743 177.743 177.320 0.423 RESID 407 (P): CA 63.144 63.144 62.330 0.814 RESID 407 (P): CB 32.921 32.921 32.456 0.465 RESID 408 (A): N 128.809 128.809 121.985 6.824 RESID 408 (A): HA 3.946 3.946 4.016 -0.070 RESID 408 (A): C 180.517 180.517 179.441 1.076 RESID 408 (A): CA 56.505 56.505 55.351 1.154 RESID 408 (A): CB 18.345 18.345 18.243 0.102 RESID 408 (A): H 9.168 9.168 8.551 0.617 RESID 409 (D): N 116.520 116.520 118.654 -2.134 RESID 409 (D): HA 4.462 4.462 4.486 -0.024 RESID 409 (D): C 178.081 178.081 178.122 -0.041 RESID 409 (D): CA 56.935 56.935 57.486 -0.551 RESID 409 (D): CB 40.359 40.359 40.433 -0.074 RESID 409 (D): H 9.359 9.359 8.515 0.844 RESID 410 (V): N 117.452 117.452 118.055 -0.603 RESID 410 (V): HA 4.089 4.089 4.134 -0.045 RESID 410 (V): C 178.675 178.675 178.200 0.475 RESID 410 (V): CA 64.875 64.875 65.325 -0.450 RESID 410 (V): CB 31.285 31.285 31.741 -0.456 RESID 410 (V): H 7.355 7.355 7.754 -0.399 RESID 411 (Q): N 119.387 119.387 119.383 0.004 RESID 411 (Q): HA 3.644 3.644 4.035 -0.391 RESID 411 (Q): C 179.168 179.168 178.742 0.426 RESID 411 (Q): CA 60.712 60.712 58.224 2.488 RESID 411 (Q): CB 28.510 28.510 28.456 0.054 RESID 411 (Q): H 8.271 8.271 8.497 -0.226 RESID 412 (A): N 118.634 118.634 124.514 -5.880 RESID 412 (A): HA 4.265 4.265 4.082 0.183 RESID 412 (A): C 177.949 177.949 178.791 -0.842 RESID 412 (A): CA 53.941 53.941 54.989 -1.048 RESID 412 (A): CB 18.327 18.327 18.293 0.034 RESID 412 (A): H 7.794 7.794 8.567 -0.773 RESID 413 (K): N 115.842 115.842 115.104 0.738 RESID 413 (K): HA 4.332 4.332 4.325 0.007 RESID 413 (K): C 175.829 175.829 176.605 -0.776 RESID 413 (K): CA 55.370 55.370 55.203 0.167 RESID 413 (K): CB 31.484 31.484 32.450 -0.966 RESID 413 (K): H 7.398 7.398 7.647 -0.249 RESID 414 (N): N 113.776 113.776 119.143 -5.367 RESID 414 (N): HA 4.536 4.536 4.639 -0.103 RESID 414 (N): C 171.075 171.075 173.569 -2.494 RESID 414 (N): CA 54.063 54.063 52.918 1.145 RESID 414 (N): CB 37.081 37.081 38.043 -0.962 RESID 414 (N): H 8.178 8.178 8.030 0.148 RESID 415 (P): HA 5.002 5.002 4.493 0.509 RESID 415 (P): C 175.682 175.682 175.609 0.073 RESID 415 (P): CA 63.490 63.490 63.752 -0.262 RESID 415 (P): CB 33.585 33.585 32.242 1.343 RESID 416 (W): N 117.925 117.925 116.983 0.942 RESID 416 (W): HA 5.017 5.017 4.857 0.160 RESID 416 (W): C 173.607 173.607 174.596 -0.989 RESID 416 (W): CA 53.995 53.995 54.255 -0.260 RESID 416 (W): CB 31.507 31.507 30.146 1.361 RESID 416 (W): H 7.921 7.921 7.543 0.378 RESID 417 (A): N 123.924 123.924 124.833 -0.909 RESID 417 (A): HA 4.755 4.755 4.285 0.470 RESID 417 (A): C 174.171 174.171 176.483 -2.312 RESID 417 (A): CA 51.637 51.637 52.486 -0.849 RESID 417 (A): CB 19.468 19.468 18.310 1.158 RESID 417 (A): H 8.878 8.878 8.471 0.407 RESID 418 (K): N 129.441 129.441 127.558 1.883 RESID 418 (K): HA 5.021 5.021 4.384 0.637 RESID 418 (K): C 173.451 173.451 173.840 -0.389 RESID 418 (K): CA 52.564 52.564 52.411 0.152 RESID 418 (K): CB 36.983 36.983 32.959 4.024 RESID 418 (K): H 9.235 9.235 7.884 1.351 RESID 419 (P): HA 3.764 3.764 4.082 -0.318 RESID 419 (P): C 178.893 178.893 177.729 1.164 RESID 419 (P): CA 62.895 62.895 62.623 0.272 RESID 419 (P): CB 32.720 32.720 32.326 0.394 RESID 420 (L): N 126.746 126.746 118.980 7.766 RESID 420 (L): HA 3.803 3.803 4.202 -0.399 RESID 420 (L): C 179.040 179.040 178.511 0.529 RESID 420 (L): CA 57.368 57.368 55.722 1.646 RESID 420 (L): CB 39.941 39.941 41.291 -1.350 RESID 420 (L): H 9.179 9.179 8.510 0.669 RESID 421 (R): N 118.262 118.262 118.918 -0.656 RESID 421 (R): HA 4.059 4.059 3.828 0.231 RESID 421 (R): C 178.140 178.140 177.030 1.110 RESID 421 (R): CA 59.093 59.093 58.836 0.257 RESID 421 (R): CB 29.956 29.956 29.743 0.213 RESID 421 (R): H 8.014 8.014 8.505 -0.491 RESID 422 (Q): N 116.539 116.539 115.279 1.260 RESID 422 (Q): HA 4.210 4.210 4.332 -0.122 RESID 422 (Q): C 177.594 177.594 177.997 -0.403 RESID 422 (Q): CA 57.733 57.733 57.188 0.545 RESID 422 (Q): CB 29.178 29.178 29.762 -0.584 RESID 422 (Q): H 7.258 7.258 7.522 -0.264 RESID 423 (V): N 119.665 119.665 121.058 -1.393 RESID 423 (V): HA 3.548 3.548 3.629 -0.081 RESID 423 (V): C 177.040 177.040 177.675 -0.635 RESID 423 (V): CA 65.447 65.447 65.988 -0.541 RESID 423 (V): CB 32.553 32.553 31.169 1.385 RESID 423 (V): H 7.090 7.090 8.265 -1.175 RESID 424 (Q): N 115.032 115.032 117.002 -1.970 RESID 424 (Q): HA 3.565 3.565 4.058 -0.493 RESID 424 (Q): C 177.994 177.994 177.283 0.711 RESID 424 (Q): CA 58.883 58.883 57.519 1.364 RESID 424 (Q): CB 27.060 27.060 27.670 -0.610 RESID 424 (Q): H 8.553 8.553 8.024 0.529 RESID 425 (A): N 120.742 120.742 124.075 -3.333 RESID 425 (A): HA 4.158 4.158 4.015 0.143 RESID 425 (A): C 178.545 178.545 178.849 -0.304 RESID 425 (A): CA 54.275 54.275 55.277 -1.002 RESID 425 (A): CB 18.322 18.322 18.755 -0.433 RESID 425 (A): H 7.366 7.366 8.490 -1.124 RESID 426 (D): N 117.066 117.066 118.984 -1.918 RESID 426 (D): HA 4.708 4.708 4.482 0.226 RESID 426 (D): C 176.876 176.876 177.895 -1.019 RESID 426 (D): CA 55.223 55.223 55.983 -0.760 RESID 426 (D): CB 42.500 42.500 40.096 2.404 RESID 426 (D): H 7.628 7.628 8.056 -0.428 RESID 427 (L): N 119.853 119.853 119.903 -0.050 RESID 427 (L): HA 4.299 4.299 4.268 0.031 RESID 427 (L): C 176.118 176.118 176.081 0.037 RESID 427 (L): CA 54.986 54.986 54.621 0.365 RESID 427 (L): CB 42.078 42.078 41.089 0.989 RESID 427 (L): H 7.242 7.242 7.633 -0.391 N HA C CA CB H RESID 325 (G): 2.617 ----- 0.699 0.707 ----- 0.504 RESID 326 (S): -1.541 0.080 0.323 0.071 0.392 0.265 RESID 332 (H): ----- 0.598 -0.154 -0.041 1.065 ----- RESID 333 (G): 1.313 ----- -0.499 -1.247 ----- -0.090 RESID 334 (S): -2.393 0.213 1.881 0.259 0.376 0.354 RESID 335 (N): -3.692 0.139 0.823 -0.370 -0.421 0.094 RESID 336 (N): -4.966 0.000 1.655 0.815 0.344 -0.197 RESID 337 (N): 0.910 -0.285 1.314 1.310 -0.859 0.081 RESID 338 (G): 0.918 ----- 0.138 1.203 ----- 0.124 RESID 339 (S): -0.766 -0.021 0.773 0.354 -0.233 -0.374 RESID 340 (L): -0.357 -0.171 0.355 0.019 -0.117 0.180 RESID 341 (K): 0.666 -0.104 -0.785 0.253 1.091 -0.576 RESID 342 (S): -2.331 -0.029 -0.837 0.390 0.433 -0.011 RESID 343 (A): -0.058 -0.153 -1.312 0.812 -0.698 -1.244 RESID 344 (P): ----- -0.124 1.422 0.281 0.887 ----- RESID 345 (S): -1.794 -0.362 -1.257 0.886 0.232 0.285 RESID 346 (S): -4.791 -0.004 0.296 -0.899 0.479 -0.200 RESID 347 (H): 2.180 0.454 -1.324 -0.373 1.741 0.124 RESID 348 (Y): -4.964 0.441 -1.169 -0.291 2.986 1.341 RESID 349 (T): 1.385 0.359 -1.207 -2.778 1.518 0.598 RESID 350 (L): -4.220 0.809 -0.125 -2.577 2.658 -0.306 RESID 351 (Q): 3.297 0.282 0.347 -0.485 -3.010 1.143 RESID 352 (L): 3.628 -0.422 1.205 0.276 -1.002 0.199 RESID 353 (S): -2.520 -0.071 -0.912 -0.235 0.287 -0.690 RESID 354 (S): -0.731 0.855 0.946 0.777 1.014 -0.001 RESID 355 (S): -0.369 -0.227 -0.227 -0.193 0.278 2.033 RESID 356 (S): 1.280 -0.784 0.860 0.510 -0.023 -0.293 RESID 357 (N): 2.590 0.009 -1.680 -0.596 0.225 0.215 RESID 358 (Y): 3.215 -1.194 -0.172 0.218 -1.008 -0.495 RESID 359 (D): -0.276 -0.337 2.546 1.115 -0.242 -0.718 RESID 360 (N): 4.788 -0.419 1.056 1.457 -1.158 0.318 RESID 361 (L): -0.977 -0.218 0.112 0.167 0.704 -1.062 RESID 362 (N): -0.811 -0.050 -0.016 0.262 1.308 0.377 RESID 363 (G): -2.893 ----- 0.330 0.025 ----- -0.100 RESID 364 (W): 0.303 -0.013 -1.186 0.783 -1.393 0.339 RESID 365 (A): -0.332 -0.351 -0.416 -0.207 -0.908 -0.788 RESID 366 (K): -1.363 0.024 1.561 0.578 0.162 -0.062 RESID 367 (K): 3.232 -0.115 -0.449 0.512 0.190 0.221 RESID 368 (E): -0.181 -0.102 -0.919 -1.794 -0.889 0.058 RESID 369 (N): 0.570 0.058 -0.062 -0.172 0.994 0.196 RESID 370 (L): -2.068 0.208 0.372 -0.289 0.582 0.274 RESID 371 (K): -2.006 0.167 0.014 0.222 1.392 0.606 RESID 372 (N): -2.739 0.202 0.322 -0.550 -0.458 -0.027 RESID 373 (Y): 0.851 0.428 -0.135 -0.465 0.091 0.022 RESID 374 (V): -2.136 -0.002 -0.625 0.110 1.546 0.186 RESID 375 (V): 3.901 0.912 0.167 -1.009 1.166 0.336 RESID 376 (Y): 1.003 0.385 -1.609 -0.385 1.146 1.073 RESID 377 (E): 2.518 0.439 -0.239 -0.193 2.357 0.102 RESID 378 (T): 9.295 0.331 0.344 -2.326 -1.365 1.651 RESID 379 (T): 2.529 0.681 0.719 -0.599 0.834 0.275 RESID 380 (R): 0.374 -0.167 1.325 -1.101 0.959 0.632 RESID 381 (N): ----- -0.233 -0.136 0.523 -1.175 ----- RESID 382 (G): -5.137 ----- 0.027 -0.612 ----- -0.067 RESID 383 (Q): 2.025 0.500 -0.585 0.173 0.797 -0.068 RESID 384 (P): ----- 0.282 0.129 1.142 0.491 ----- RESID 385 (W): 2.202 -0.355 -1.648 0.489 0.960 -0.412 RESID 386 (Y): -1.582 1.102 -0.365 -0.106 3.766 -0.240 RESID 387 (V): 0.436 -0.085 -1.602 0.625 0.896 1.704 RESID 388 (L): 4.589 0.549 ----- 0.210 -0.575 0.003 RESID 389 (V): 7.005 1.116 0.845 -2.949 -0.996 0.806 RESID 390 (S): -6.558 -0.027 1.068 0.470 0.120 0.394 RESID 391 (G): 5.073 ----- -0.230 -0.251 ----- -0.155 RESID 392 (V): -5.345 0.133 -0.435 1.030 2.324 -0.693 RESID 393 (Y): 0.175 0.220 -1.193 -1.162 3.570 1.301 RESID 394 (A): -3.062 -1.004 -1.209 -1.944 -0.100 0.346 RESID 395 (S): -2.681 0.425 -0.738 -0.373 1.802 -0.312 RESID 396 (K): 2.450 -0.809 0.028 0.777 -0.490 0.652 RESID 397 (E): 1.521 -0.066 0.423 0.717 0.052 0.421 RESID 398 (E): 1.036 -0.365 0.354 1.537 0.824 0.161 RESID 399 (A): 1.014 -0.793 -0.645 0.889 -0.381 -0.387 RESID 400 (K): -4.532 -0.175 2.125 0.225 -0.514 -0.024 RESID 401 (K): 1.581 -0.007 -0.379 0.238 0.619 -0.239 RESID 402 (A): -2.009 0.159 0.760 -0.919 0.750 0.101 RESID 403 (V): 3.605 -0.316 0.000 1.307 0.331 -0.264 RESID 404 (S): -2.958 -0.131 -0.951 0.152 -0.277 -0.390 RESID 405 (T): -4.813 0.357 -0.739 -2.413 0.753 -0.321 RESID 406 (L): 1.186 0.509 -1.449 -1.149 -0.217 -0.005 RESID 407 (P): ----- -0.017 0.423 0.814 0.465 ----- RESID 408 (A): 6.824 -0.070 1.076 1.154 0.102 0.617 RESID 409 (D): -2.134 -0.024 -0.041 -0.551 -0.074 0.844 RESID 410 (V): -0.603 -0.045 0.475 -0.450 -0.456 -0.399 RESID 411 (Q): 0.004 -0.391 0.426 2.488 0.054 -0.226 RESID 412 (A): -5.880 0.183 -0.842 -1.048 0.034 -0.773 RESID 413 (K): 0.738 0.007 -0.776 0.167 -0.966 -0.249 RESID 414 (N): -5.367 -0.103 -2.494 1.145 -0.962 0.148 RESID 415 (P): ----- 0.509 0.073 -0.262 1.343 ----- RESID 416 (W): 0.942 0.160 -0.989 -0.260 1.361 0.378 RESID 417 (A): -0.909 0.470 -2.312 -0.849 1.158 0.407 RESID 418 (K): 1.883 0.637 -0.389 0.152 4.024 1.351 RESID 419 (P): ----- -0.318 1.164 0.272 0.394 ----- RESID 420 (L): 7.766 -0.399 0.529 1.646 -1.350 0.669 RESID 421 (R): -0.656 0.231 1.110 0.257 0.213 -0.491 RESID 422 (Q): 1.260 -0.122 -0.403 0.545 -0.584 -0.264 RESID 423 (V): -1.393 -0.081 -0.635 -0.541 1.385 -1.175 RESID 424 (Q): -1.970 -0.493 0.711 1.364 -0.610 0.529 RESID 425 (A): -3.333 0.143 -0.304 -1.002 -0.433 -1.124 RESID 426 (D): -1.918 0.226 -1.019 -0.760 2.404 -0.428 RESID 427 (L): -0.050 0.031 0.037 0.365 0.989 -0.391 DATA CS_STAT_INFO N RMS: 3.094 ppm Count: 92 Average Difference: 0.072 +/- 3.110 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 105 Average Difference: -0.062 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 98 Average Difference: 0.054 +/- 0.958 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 99 Average Difference: 0.010 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 93 Average Difference: -0.403 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 92 Average Difference: -0.096 +/- 0.610 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 122.289 -0.406 RESID 324 (R): HA 4.344 4.344 4.405 -0.061 RESID 324 (R): C 176.887 176.887 178.026 -1.139 RESID 324 (R): CA 56.505 56.505 57.425 -0.920 RESID 324 (R): CB 30.734 30.734 30.873 -0.140 RESID 324 (R): H 8.373 8.373 8.132 0.241 RESID 325 (G): N 111.231 111.231 108.129 3.102 RESID 325 (G): C 174.037 174.037 173.737 0.300 RESID 325 (G): CA 45.228 45.228 44.823 0.405 RESID 325 (G): H 8.683 8.683 8.401 0.282 RESID 326 (S): N 115.541 115.541 115.471 0.070 RESID 326 (S): HA 4.377 4.377 4.352 0.025 RESID 326 (S): C 174.454 174.454 172.109 2.345 RESID 326 (S): CA 58.315 58.315 57.637 0.678 RESID 326 (S): CB 63.902 63.902 63.575 0.327 RESID 326 (S): H 8.237 8.237 7.630 0.607 RESID 332 (H): HA 4.580 4.580 4.300 0.280 RESID 332 (H): C 175.292 175.292 176.509 -1.217 RESID 332 (H): CA 55.946 55.946 56.072 -0.126 RESID 332 (H): CB 30.123 30.123 30.972 -0.849 RESID 333 (G): N 110.527 110.527 112.071 -1.544 RESID 333 (G): C 174.126 174.126 174.095 0.031 RESID 333 (G): CA 45.327 45.327 44.932 0.395 RESID 333 (G): H 8.540 8.540 7.100 1.440 RESID 334 (S): N 115.752 115.752 114.836 0.916 RESID 334 (S): HA 4.436 4.436 4.043 0.393 RESID 334 (S): C 174.538 174.538 175.018 -0.480 RESID 334 (S): CA 58.486 58.486 57.948 0.538 RESID 334 (S): CB 63.927 63.927 63.358 0.569 RESID 334 (S): H 8.356 8.356 8.267 0.089 RESID 335 (N): N 120.410 120.410 123.383 -2.973 RESID 335 (N): HA 4.729 4.729 4.519 0.210 RESID 335 (N): C 175.116 175.116 175.787 -0.671 RESID 335 (N): CA 53.386 53.386 53.912 -0.526 RESID 335 (N): CB 38.668 38.668 38.384 0.284 RESID 335 (N): H 8.575 8.575 8.704 -0.129 RESID 336 (N): N 119.094 119.094 116.212 2.882 RESID 336 (N): HA 4.729 4.729 4.412 0.317 RESID 336 (N): C 175.395 175.395 174.517 0.878 RESID 336 (N): CA 53.385 53.385 54.037 -0.652 RESID 336 (N): CB 38.669 38.669 36.670 1.999 RESID 336 (N): H 8.447 8.447 8.295 0.152 RESID 337 (N): N 118.915 118.915 117.543 1.372 RESID 337 (N): HA 4.534 4.534 4.462 0.072 RESID 337 (N): C 176.390 176.390 176.569 -0.179 RESID 337 (N): CA 53.991 53.991 54.879 -0.888 RESID 337 (N): CB 38.621 38.621 38.462 0.159 RESID 337 (N): H 8.446 8.446 8.049 0.397 RESID 338 (G): N 108.851 108.851 106.495 2.356 RESID 338 (G): C 175.459 175.459 175.271 0.188 RESID 338 (G): CA 46.752 46.752 45.473 1.279 RESID 338 (G): H 8.454 8.454 8.203 0.251 RESID 339 (S): N 116.218 116.218 115.903 0.315 RESID 339 (S): HA 4.229 4.229 4.483 -0.254 RESID 339 (S): C 175.869 175.869 175.881 -0.012 RESID 339 (S): CA 59.759 59.759 58.401 1.358 RESID 339 (S): CB 62.973 62.973 62.735 0.238 RESID 339 (S): H 8.170 8.170 8.337 -0.167 RESID 340 (L): N 121.515 121.515 117.560 3.955 RESID 340 (L): HA 4.002 4.002 4.373 -0.371 RESID 340 (L): C 178.399 178.399 176.973 1.426 RESID 340 (L): CA 57.151 57.151 55.731 1.420 RESID 340 (L): CB 42.076 42.076 41.145 0.931 RESID 340 (L): H 7.790 7.790 7.758 0.032 RESID 341 (K): N 117.145 117.145 117.567 -0.422 RESID 341 (K): HA 3.808 3.808 4.166 -0.358 RESID 341 (K): C 176.960 176.960 176.651 0.309 RESID 341 (K): CA 59.192 59.192 56.996 2.196 RESID 341 (K): CB 32.793 32.793 31.199 1.594 RESID 341 (K): H 7.893 7.893 7.416 0.477 RESID 342 (S): N 110.377 110.377 115.411 -5.034 RESID 342 (S): HA 4.369 4.369 4.264 0.105 RESID 342 (S): C 173.735 173.735 175.030 -1.295 RESID 342 (S): CA 58.141 58.141 59.580 -1.439 RESID 342 (S): CB 63.900 63.900 63.581 0.319 RESID 342 (S): H 7.546 7.546 7.834 -0.288 RESID 343 (A): N 125.662 125.662 125.315 0.347 RESID 343 (A): HA 4.362 4.362 4.446 -0.084 RESID 343 (A): C 174.051 174.051 175.014 -0.963 RESID 343 (A): CA 50.572 50.572 49.706 0.866 RESID 343 (A): CB 18.134 18.134 18.708 -0.574 RESID 343 (A): H 6.852 6.852 7.385 -0.533 RESID 344 (P): HA 4.238 4.238 4.378 -0.140 RESID 344 (P): C 178.184 178.184 177.016 1.168 RESID 344 (P): CA 63.082 63.082 62.564 0.518 RESID 344 (P): CB 31.604 31.604 32.442 -0.838 RESID 345 (S): N 118.662 118.662 119.292 -0.630 RESID 345 (S): HA 3.825 3.825 4.248 -0.423 RESID 345 (S): C 174.231 174.231 175.199 -0.968 RESID 345 (S): CA 60.892 60.892 60.238 0.654 RESID 345 (S): CB 63.223 63.223 63.326 -0.103 RESID 345 (S): H 8.566 8.566 8.590 -0.024 RESID 346 (S): N 111.938 111.938 114.780 -2.842 RESID 346 (S): HA 4.383 4.383 4.196 0.187 RESID 346 (S): C 175.152 175.152 174.435 0.717 RESID 346 (S): CA 58.247 58.247 59.541 -1.294 RESID 346 (S): CB 63.958 63.958 63.181 0.777 RESID 346 (S): H 7.675 7.675 7.952 -0.277 RESID 347 (H): N 122.882 122.882 121.465 1.417 RESID 347 (H): HA 4.850 4.850 4.728 0.122 RESID 347 (H): C 173.574 173.574 174.396 -0.822 RESID 347 (H): CA 56.075 56.075 55.669 0.406 RESID 347 (H): CB 31.848 31.848 30.173 1.675 RESID 347 (H): H 7.628 7.628 7.243 0.385 RESID 348 (Y): N 117.921 117.921 124.286 -6.365 RESID 348 (Y): HA 4.989 4.989 4.711 0.278 RESID 348 (Y): C 174.086 174.086 174.637 -0.551 RESID 348 (Y): CA 58.187 58.187 57.929 0.258 RESID 348 (Y): CB 43.834 43.834 41.747 2.087 RESID 348 (Y): H 9.606 9.606 8.251 1.355 RESID 349 (T): N 115.914 115.914 115.359 0.555 RESID 349 (T): HA 5.027 5.027 4.818 0.209 RESID 349 (T): C 172.904 172.904 174.105 -1.201 RESID 349 (T): CA 58.835 58.835 61.870 -3.035 RESID 349 (T): CB 70.587 70.587 69.257 1.330 RESID 349 (T): H 8.974 8.974 8.499 0.475 RESID 350 (L): N 123.392 123.392 127.598 -4.206 RESID 350 (L): HA 4.989 4.989 4.187 0.802 RESID 350 (L): C 176.111 176.111 175.739 0.372 RESID 350 (L): CA 53.098 53.098 55.694 -2.596 RESID 350 (L): CB 44.870 44.870 42.351 2.519 RESID 350 (L): H 8.249 8.249 8.760 -0.511 RESID 351 (Q): N 122.797 122.797 118.008 4.789 RESID 351 (Q): HA 4.553 4.553 4.599 -0.046 RESID 351 (Q): C 175.435 175.435 175.639 -0.204 RESID 351 (Q): CA 55.943 55.943 54.377 1.566 RESID 351 (Q): CB 27.231 27.231 30.971 -3.740 RESID 351 (Q): H 8.915 8.915 8.115 0.800 RESID 352 (L): N 125.239 125.239 127.026 -1.787 RESID 352 (L): HA 4.367 4.367 4.387 -0.020 RESID 352 (L): C 177.250 177.250 176.286 0.964 RESID 352 (L): CA 56.101 56.101 56.869 -0.768 RESID 352 (L): CB 43.100 43.100 42.909 0.191 RESID 352 (L): H 8.920 8.920 8.689 0.231 RESID 353 (S): N 106.816 106.816 108.269 -1.453 RESID 353 (S): HA 4.493 4.493 4.552 -0.059 RESID 353 (S): C 171.831 171.831 172.503 -0.672 RESID 353 (S): CA 57.160 57.160 57.840 -0.680 RESID 353 (S): CB 64.360 64.360 64.241 0.119 RESID 353 (S): H 7.548 7.548 7.888 -0.340 RESID 354 (S): N 113.518 113.518 114.930 -1.412 RESID 354 (S): HA 5.026 5.026 4.579 0.447 RESID 354 (S): C 172.512 172.512 171.549 0.963 RESID 354 (S): CA 57.285 57.285 57.501 -0.216 RESID 354 (S): CB 65.347 65.347 64.675 0.672 RESID 354 (S): H 8.127 8.127 8.281 -0.154 RESID 355 (S): N 114.624 114.624 114.285 0.339 RESID 355 (S): HA 4.106 4.106 4.121 -0.015 RESID 355 (S): C 171.639 171.639 171.866 -0.227 RESID 355 (S): CA 57.276 57.276 57.003 0.273 RESID 355 (S): CB 64.539 64.539 64.417 0.122 RESID 355 (S): H 8.616 8.616 5.822 2.794 RESID 356 (S): N 116.467 116.467 115.410 1.057 RESID 356 (S): HA 4.241 4.241 4.919 -0.678 RESID 356 (S): C 173.820 173.820 173.165 0.655 RESID 356 (S): CA 59.074 59.074 57.888 1.186 RESID 356 (S): CB 63.741 63.741 64.244 -0.503 RESID 356 (S): H 8.132 8.132 8.395 -0.263 RESID 357 (N): N 122.206 122.206 118.951 3.255 RESID 357 (N): HA 4.921 4.921 5.214 -0.293 RESID 357 (N): C 172.965 172.965 174.566 -1.601 RESID 357 (N): CA 52.447 52.447 53.039 -0.592 RESID 357 (N): CB 40.925 40.925 41.586 -0.661 RESID 357 (N): H 8.511 8.511 8.207 0.304 RESID 358 (Y): N 127.519 127.519 125.631 1.888 RESID 358 (Y): HA 2.972 2.972 3.963 -0.991 RESID 358 (Y): C 176.522 176.522 176.233 0.289 RESID 358 (Y): CA 61.969 61.969 62.330 -0.361 RESID 358 (Y): CB 37.711 37.711 38.623 -0.912 RESID 358 (Y): H 8.002 8.002 8.895 -0.893 RESID 359 (D): N 118.658 118.658 117.362 1.296 RESID 359 (D): HA 4.144 4.144 4.424 -0.280 RESID 359 (D): C 179.804 179.804 177.613 2.191 RESID 359 (D): CA 57.503 57.503 57.008 0.495 RESID 359 (D): CB 40.178 40.178 40.361 -0.183 RESID 359 (D): H 8.033 8.033 8.869 -0.836 RESID 360 (N): N 119.802 119.802 116.804 2.998 RESID 360 (N): HA 4.303 4.303 4.711 -0.408 RESID 360 (N): C 177.720 177.720 177.109 0.611 RESID 360 (N): CA 55.450 55.450 54.799 0.651 RESID 360 (N): CB 37.763 37.763 39.024 -1.261 RESID 360 (N): H 8.380 8.380 8.244 0.136 RESID 361 (L): N 121.625 121.625 122.695 -1.070 RESID 361 (L): HA 4.097 4.097 4.187 -0.090 RESID 361 (L): C 177.738 177.738 177.868 -0.130 RESID 361 (L): CA 57.565 57.565 58.465 -0.900 RESID 361 (L): CB 42.728 42.728 41.041 1.687 RESID 361 (L): H 7.243 7.243 8.207 -0.964 RESID 362 (N): N 116.601 116.601 117.092 -0.491 RESID 362 (N): HA 4.145 4.145 4.225 -0.080 RESID 362 (N): C 177.253 177.253 177.212 0.041 RESID 362 (N): CA 56.527 56.527 56.235 0.292 RESID 362 (N): CB 39.326 39.326 37.354 1.972 RESID 362 (N): H 8.284 8.284 7.740 0.544 RESID 363 (G): N 104.958 104.958 108.825 -3.867 RESID 363 (G): C 176.323 176.323 175.708 0.615 RESID 363 (G): CA 46.839 46.839 46.625 0.214 RESID 363 (G): H 8.334 8.334 7.685 0.649 RESID 364 (W): N 125.066 125.066 125.460 -0.394 RESID 364 (W): HA 4.226 4.226 4.290 -0.064 RESID 364 (W): C 176.509 176.509 178.033 -1.524 RESID 364 (W): CA 61.489 61.489 61.000 0.489 RESID 364 (W): CB 27.876 27.876 29.243 -1.367 RESID 364 (W): H 7.833 7.833 8.583 -0.750 RESID 365 (A): N 120.030 120.030 121.461 -1.431 RESID 365 (A): HA 2.994 2.994 3.414 -0.420 RESID 365 (A): C 179.186 179.186 179.352 -0.166 RESID 365 (A): CA 55.001 55.001 55.035 -0.034 RESID 365 (A): CB 17.088 17.088 17.943 -0.855 RESID 365 (A): H 7.701 7.701 8.825 -1.124 RESID 366 (K): N 115.064 115.064 117.198 -2.134 RESID 366 (K): HA 4.033 4.033 4.051 -0.018 RESID 366 (K): C 180.830 180.830 178.716 2.114 RESID 366 (K): CA 58.991 58.991 58.427 0.564 RESID 366 (K): CB 32.350 32.350 32.218 0.132 RESID 366 (K): H 7.562 7.562 7.985 -0.423 RESID 367 (K): N 123.180 123.180 119.940 3.240 RESID 367 (K): HA 3.907 3.907 4.024 -0.117 RESID 367 (K): C 178.319 178.319 178.207 0.112 RESID 367 (K): CA 59.044 59.044 58.829 0.215 RESID 367 (K): CB 32.066 32.066 32.430 -0.364 RESID 367 (K): H 8.067 8.067 7.884 0.183 RESID 368 (E): N 114.882 114.882 114.886 -0.004 RESID 368 (E): HA 3.917 3.917 4.071 -0.154 RESID 368 (E): C 174.639 174.639 175.768 -1.129 RESID 368 (E): CA 55.016 55.016 56.663 -1.647 RESID 368 (E): CB 27.677 27.677 29.375 -1.698 RESID 368 (E): H 7.488 7.488 7.529 -0.041 RESID 369 (N): N 114.944 114.944 114.912 0.032 RESID 369 (N): HA 4.272 4.272 4.164 0.108 RESID 369 (N): C 174.759 174.759 174.545 0.214 RESID 369 (N): CA 53.704 53.704 53.734 -0.030 RESID 369 (N): CB 37.059 37.059 35.946 1.113 RESID 369 (N): H 7.772 7.772 7.591 0.181 RESID 370 (L): N 116.008 116.008 118.855 -2.847 RESID 370 (L): HA 4.120 4.120 3.931 0.189 RESID 370 (L): C 177.056 177.056 176.564 0.492 RESID 370 (L): CA 55.118 55.118 55.230 -0.112 RESID 370 (L): CB 41.917 41.917 41.097 0.820 RESID 370 (L): H 7.463 7.463 7.447 0.016 RESID 371 (K): N 120.012 120.012 124.771 -4.759 RESID 371 (K): HA 4.560 4.560 4.362 0.198 RESID 371 (K): C 176.481 176.481 176.703 -0.222 RESID 371 (K): CA 55.329 55.329 56.355 -1.026 RESID 371 (K): CB 34.555 34.555 33.496 1.059 RESID 371 (K): H 8.518 8.518 8.255 0.263 RESID 372 (N): N 117.610 117.610 121.890 -4.280 RESID 372 (N): HA 4.514 4.514 4.420 0.094 RESID 372 (N): C 173.445 173.445 173.356 0.089 RESID 372 (N): CA 53.437 53.437 54.265 -0.828 RESID 372 (N): CB 37.932 37.932 38.117 -0.185 RESID 372 (N): H 8.734 8.734 8.946 -0.212 RESID 373 (Y): N 117.151 117.151 116.321 0.830 RESID 373 (Y): HA 5.395 5.395 5.429 -0.034 RESID 373 (Y): C 173.549 173.549 174.032 -0.483 RESID 373 (Y): CA 55.782 55.782 55.685 0.097 RESID 373 (Y): CB 40.411 40.411 41.046 -0.635 RESID 373 (Y): H 7.570 7.570 7.671 -0.101 RESID 374 (V): N 120.887 120.887 122.319 -1.432 RESID 374 (V): HA 4.298 4.298 4.247 0.051 RESID 374 (V): C 174.289 174.289 174.782 -0.493 RESID 374 (V): CA 61.714 61.714 62.030 -0.316 RESID 374 (V): CB 36.584 36.584 34.903 1.681 RESID 374 (V): H 9.140 9.140 8.758 0.382 RESID 375 (V): N 126.060 126.060 127.113 -1.053 RESID 375 (V): HA 5.415 5.415 4.339 1.076 RESID 375 (V): C 175.803 175.803 175.688 0.115 RESID 375 (V): CA 60.656 60.656 62.393 -1.737 RESID 375 (V): CB 32.736 32.736 32.249 0.487 RESID 375 (V): H 8.600 8.600 8.417 0.183 RESID 376 (Y): N 125.706 125.706 122.866 2.840 RESID 376 (Y): HA 5.422 5.422 4.970 0.452 RESID 376 (Y): C 172.139 172.139 173.783 -1.644 RESID 376 (Y): CA 55.129 55.129 55.207 -0.078 RESID 376 (Y): CB 41.657 41.657 40.709 0.948 RESID 376 (Y): H 9.292 9.292 7.989 1.303 RESID 377 (E): N 122.063 122.063 120.489 1.574 RESID 377 (E): HA 4.714 4.714 3.998 0.716 RESID 377 (E): C 175.011 175.011 175.621 -0.610 RESID 377 (E): CA 55.143 55.143 56.098 -0.955 RESID 377 (E): CB 32.659 32.659 29.929 2.730 RESID 377 (E): H 8.758 8.758 8.540 0.218 RESID 378 (T): N 122.855 122.855 118.015 4.840 RESID 378 (T): HA 4.848 4.848 4.600 0.248 RESID 378 (T): C 173.550 173.550 173.274 0.276 RESID 378 (T): CA 58.732 58.732 60.714 -1.982 RESID 378 (T): CB 70.181 70.181 71.466 -1.285 RESID 378 (T): H 9.160 9.160 8.298 0.862 RESID 379 (T): N 116.629 116.629 113.051 3.578 RESID 379 (T): HA 5.145 5.145 4.528 0.617 RESID 379 (T): C 173.973 173.973 173.536 0.437 RESID 379 (T): CA 60.517 60.517 61.795 -1.278 RESID 379 (T): CB 71.582 71.582 70.023 1.559 RESID 379 (T): H 8.677 8.677 8.255 0.422 RESID 380 (R): N 124.546 124.546 126.819 -2.273 RESID 380 (R): HA 4.308 4.308 4.553 -0.245 RESID 380 (R): C 176.074 176.074 174.943 1.131 RESID 380 (R): CA 55.510 55.510 56.061 -0.551 RESID 380 (R): CB 32.473 32.473 33.273 -0.800 RESID 380 (R): H 9.117 9.117 8.152 0.965 RESID 381 (N): HA 4.306 4.306 4.515 -0.209 RESID 381 (N): C 175.444 175.444 175.266 0.178 RESID 381 (N): CA 54.237 54.237 52.908 1.329 RESID 381 (N): CB 37.213 37.213 37.119 0.094 RESID 382 (G): N 103.015 103.015 103.952 -0.937 RESID 382 (G): C 173.488 173.488 173.826 -0.338 RESID 382 (G): CA 45.473 45.473 45.734 -0.261 RESID 382 (G): H 8.639 8.639 8.589 0.050 RESID 383 (Q): N 119.903 119.903 117.969 1.934 RESID 383 (Q): HA 5.000 5.000 4.599 0.401 RESID 383 (Q): C 172.730 172.730 173.579 -0.849 RESID 383 (Q): CA 52.691 52.691 52.775 -0.083 RESID 383 (Q): CB 30.711 30.711 30.630 0.081 RESID 383 (Q): H 7.697 7.697 7.539 0.158 RESID 384 (P): HA 4.614 4.614 4.352 0.262 RESID 384 (P): C 175.576 175.576 175.483 0.093 RESID 384 (P): CA 64.002 64.002 63.439 0.563 RESID 384 (P): CB 32.545 32.545 31.602 0.943 RESID 385 (W): N 126.621 126.621 125.780 0.841 RESID 385 (W): HA 4.511 4.511 4.807 -0.296 RESID 385 (W): C 172.096 172.096 172.961 -0.865 RESID 385 (W): CA 56.082 56.082 54.770 1.312 RESID 385 (W): CB 34.174 34.174 33.551 0.623 RESID 385 (W): H 8.063 8.063 8.279 -0.216 RESID 386 (Y): N 124.129 124.129 119.360 4.769 RESID 386 (Y): HA 5.218 5.218 4.403 0.815 RESID 386 (Y): C 173.544 173.544 173.823 -0.279 RESID 386 (Y): CA 56.769 56.769 54.998 1.771 RESID 386 (Y): CB 40.433 40.433 37.513 2.920 RESID 386 (Y): H 7.954 7.954 6.663 1.291 RESID 387 (V): N 121.167 121.167 121.966 -0.799 RESID 387 (V): HA 3.863 3.863 4.283 -0.420 RESID 387 (V): C 172.675 172.675 174.956 -2.281 RESID 387 (V): CA 61.257 61.257 61.466 -0.209 RESID 387 (V): CB 34.133 34.133 33.128 1.005 RESID 387 (V): H 8.409 8.409 7.009 1.400 RESID 388 (L): N 127.479 127.479 127.921 -0.442 RESID 388 (L): HA 5.423 5.423 5.037 0.386 RESID 388 (L): CA 53.496 53.496 54.154 -0.658 RESID 388 (L): CB 44.755 44.755 43.938 0.818 RESID 388 (L): H 8.200 8.200 8.534 -0.334 RESID 389 (V): N 120.778 120.778 112.668 8.110 RESID 389 (V): HA 5.840 5.840 4.623 1.217 RESID 389 (V): C 174.934 174.934 175.224 -0.290 RESID 389 (V): CA 57.827 57.827 60.353 -2.526 RESID 389 (V): CB 33.693 33.693 35.320 -1.627 RESID 389 (V): H 9.314 9.314 8.356 0.958 RESID 390 (S): N 113.588 113.588 120.411 -6.823 RESID 390 (S): HA 4.850 4.850 4.952 -0.102 RESID 390 (S): C 174.691 174.691 175.768 -1.077 RESID 390 (S): CA 58.213 58.213 57.331 0.882 RESID 390 (S): CB 66.007 66.007 62.189 3.818 RESID 390 (S): H 8.803 8.803 8.784 0.019 RESID 391 (G): N 115.161 115.161 113.911 1.250 RESID 391 (G): C 172.208 172.208 172.717 -0.509 RESID 391 (G): CA 44.325 44.325 46.176 -1.851 RESID 391 (G): H 8.436 8.436 8.071 0.365 RESID 392 (V): N 117.033 117.033 119.528 -2.495 RESID 392 (V): HA 4.480 4.480 4.184 0.296 RESID 392 (V): C 174.635 174.635 173.822 0.813 RESID 392 (V): CA 62.203 62.203 61.561 0.642 RESID 392 (V): CB 34.237 34.237 34.752 -0.515 RESID 392 (V): H 7.188 7.188 7.644 -0.456 RESID 393 (Y): N 124.867 124.867 123.867 1.000 RESID 393 (Y): HA 4.801 4.801 4.823 -0.022 RESID 393 (Y): C 175.550 175.550 175.583 -0.033 RESID 393 (Y): CA 56.285 56.285 56.689 -0.404 RESID 393 (Y): CB 42.543 42.543 40.347 2.196 RESID 393 (Y): H 9.517 9.517 8.189 1.328 RESID 394 (A): N 124.217 124.217 126.306 -2.089 RESID 394 (A): HA 2.771 2.771 4.019 -1.248 RESID 394 (A): C 175.911 175.911 177.223 -1.312 RESID 394 (A): CA 53.257 53.257 53.107 0.150 RESID 394 (A): CB 19.021 19.021 19.191 -0.170 RESID 394 (A): H 8.984 8.984 8.752 0.232 RESID 395 (S): N 106.325 106.325 110.169 -3.844 RESID 395 (S): HA 4.769 4.769 4.654 0.115 RESID 395 (S): C 173.686 173.686 173.703 -0.017 RESID 395 (S): CA 56.031 56.031 57.162 -1.131 RESID 395 (S): CB 66.773 66.773 65.455 1.318 RESID 395 (S): H 7.251 7.251 8.119 -0.868 RESID 396 (K): N 123.531 123.531 123.025 0.506 RESID 396 (K): HA 2.894 2.894 3.968 -1.074 RESID 396 (K): C 178.040 178.040 177.925 0.115 RESID 396 (K): CA 59.543 59.543 57.606 1.937 RESID 396 (K): CB 31.636 31.636 31.959 -0.323 RESID 396 (K): H 8.742 8.742 8.689 0.053 RESID 397 (E): N 118.740 118.740 118.755 -0.015 RESID 397 (E): HA 3.814 3.814 4.056 -0.242 RESID 397 (E): C 179.136 179.136 178.286 0.850 RESID 397 (E): CA 60.077 60.077 59.445 0.632 RESID 397 (E): CB 28.748 28.748 29.535 -0.787 RESID 397 (E): H 8.529 8.529 8.550 -0.021 RESID 398 (E): N 119.987 119.987 118.074 1.913 RESID 398 (E): HA 3.835 3.835 4.250 -0.415 RESID 398 (E): C 178.564 178.564 178.025 0.539 RESID 398 (E): CA 59.362 59.362 57.685 1.677 RESID 398 (E): CB 30.431 30.431 29.257 1.174 RESID 398 (E): H 7.804 7.804 7.612 0.192 RESID 399 (A): N 122.630 122.630 124.316 -1.686 RESID 399 (A): HA 2.588 2.588 2.149 0.439 RESID 399 (A): C 177.764 177.764 179.220 -1.456 RESID 399 (A): CA 54.361 54.361 54.621 -0.260 RESID 399 (A): CB 17.665 17.665 18.035 -0.370 RESID 399 (A): H 7.294 7.294 7.476 -0.182 RESID 400 (K): N 115.403 115.403 118.090 -2.687 RESID 400 (K): HA 3.770 3.770 3.856 -0.086 RESID 400 (K): C 180.700 180.700 178.599 2.101 RESID 400 (K): CA 59.542 59.542 59.004 0.538 RESID 400 (K): CB 31.833 31.833 31.633 0.200 RESID 400 (K): H 8.001 8.001 7.498 0.503 RESID 401 (K): N 119.756 119.756 120.261 -0.505 RESID 401 (K): HA 3.969 3.969 3.931 0.038 RESID 401 (K): C 178.347 178.347 178.197 0.150 RESID 401 (K): CA 58.976 58.976 59.078 -0.102 RESID 401 (K): CB 32.298 32.298 32.142 0.156 RESID 401 (K): H 7.788 7.788 7.741 0.047 RESID 402 (A): N 120.725 120.725 121.308 -0.583 RESID 402 (A): HA 4.143 4.143 4.105 0.038 RESID 402 (A): C 180.118 180.118 179.532 0.586 RESID 402 (A): CA 53.772 53.772 54.704 -0.932 RESID 402 (A): CB 18.469 18.469 18.076 0.393 RESID 402 (A): H 7.334 7.334 7.424 -0.090 RESID 403 (V): N 120.431 120.431 119.657 0.774 RESID 403 (V): HA 3.362 3.362 3.611 -0.249 RESID 403 (V): C 177.205 177.205 177.676 -0.471 RESID 403 (V): CA 66.728 66.728 66.546 0.182 RESID 403 (V): CB 31.733 31.733 31.457 0.276 RESID 403 (V): H 7.480 7.480 8.365 -0.885 RESID 404 (S): N 110.126 110.126 112.177 -2.051 RESID 404 (S): HA 4.143 4.143 4.186 -0.043 RESID 404 (S): C 174.813 174.813 176.219 -1.406 RESID 404 (S): CA 60.751 60.751 60.923 -0.172 RESID 404 (S): CB 63.287 63.287 63.326 -0.039 RESID 404 (S): H 7.326 7.326 8.096 -0.770 RESID 405 (T): N 110.438 110.438 114.473 -4.035 RESID 405 (T): HA 4.461 4.461 4.045 0.416 RESID 405 (T): C 175.081 175.081 175.986 -0.905 RESID 405 (T): CA 61.761 61.761 64.632 -2.871 RESID 405 (T): CB 69.795 69.795 69.203 0.592 RESID 405 (T): H 7.634 7.634 7.566 0.068 RESID 406 (L): N 123.244 123.244 123.831 -0.587 RESID 406 (L): HA 4.640 4.640 4.190 0.450 RESID 406 (L): C 174.599 174.599 175.799 -1.200 RESID 406 (L): CA 53.295 53.295 54.685 -1.391 RESID 406 (L): CB 40.709 40.709 41.419 -0.710 RESID 406 (L): H 7.478 7.478 8.074 -0.596 RESID 407 (P): HA 4.493 4.493 4.500 -0.007 RESID 407 (P): C 177.743 177.743 177.274 0.469 RESID 407 (P): CA 63.144 63.144 62.276 0.869 RESID 407 (P): CB 32.921 32.921 32.478 0.443 RESID 408 (A): N 128.809 128.809 123.014 5.795 RESID 408 (A): HA 3.946 3.946 4.055 -0.109 RESID 408 (A): C 180.517 180.517 179.431 1.086 RESID 408 (A): CA 56.505 56.505 55.725 0.780 RESID 408 (A): CB 18.345 18.345 18.037 0.308 RESID 408 (A): H 9.168 9.168 8.669 0.499 RESID 409 (D): N 116.520 116.520 117.300 -0.780 RESID 409 (D): HA 4.462 4.462 4.459 0.003 RESID 409 (D): C 178.081 178.081 177.486 0.595 RESID 409 (D): CA 56.935 56.935 57.126 -0.191 RESID 409 (D): CB 40.359 40.359 40.111 0.248 RESID 409 (D): H 9.359 9.359 8.830 0.529 RESID 410 (V): N 117.452 117.452 115.683 1.769 RESID 410 (V): HA 4.089 4.089 4.286 -0.197 RESID 410 (V): C 178.675 178.675 178.203 0.472 RESID 410 (V): CA 64.875 64.875 64.484 0.391 RESID 410 (V): CB 31.285 31.285 32.848 -1.563 RESID 410 (V): H 7.355 7.355 7.235 0.120 RESID 411 (Q): N 119.387 119.387 121.240 -1.853 RESID 411 (Q): HA 3.644 3.644 3.924 -0.280 RESID 411 (Q): C 179.168 179.168 178.287 0.881 RESID 411 (Q): CA 60.712 60.712 59.270 1.442 RESID 411 (Q): CB 28.510 28.510 28.754 -0.244 RESID 411 (Q): H 8.271 8.271 8.589 -0.318 RESID 412 (A): N 118.634 118.634 120.921 -2.287 RESID 412 (A): HA 4.265 4.265 4.157 0.108 RESID 412 (A): C 177.949 177.949 178.501 -0.552 RESID 412 (A): CA 53.941 53.941 54.247 -0.306 RESID 412 (A): CB 18.327 18.327 18.460 -0.133 RESID 412 (A): H 7.794 7.794 8.716 -0.922 RESID 413 (K): N 115.842 115.842 117.435 -1.593 RESID 413 (K): HA 4.332 4.332 4.198 0.134 RESID 413 (K): C 175.829 175.829 176.362 -0.533 RESID 413 (K): CA 55.370 55.370 55.667 -0.297 RESID 413 (K): CB 31.484 31.484 32.217 -0.733 RESID 413 (K): H 7.398 7.398 7.532 -0.134 RESID 414 (N): N 113.776 113.776 116.466 -2.690 RESID 414 (N): HA 4.536 4.536 4.568 -0.032 RESID 414 (N): C 171.075 171.075 173.731 -2.656 RESID 414 (N): CA 54.063 54.063 53.563 0.500 RESID 414 (N): CB 37.081 37.081 35.813 1.268 RESID 414 (N): H 8.178 8.178 8.190 -0.012 RESID 415 (P): HA 5.002 5.002 4.481 0.521 RESID 415 (P): C 175.682 175.682 176.343 -0.661 RESID 415 (P): CA 63.490 63.490 63.656 -0.166 RESID 415 (P): CB 33.585 33.585 32.462 1.123 RESID 416 (W): N 117.925 117.925 119.674 -1.749 RESID 416 (W): HA 5.017 5.017 4.939 0.078 RESID 416 (W): C 173.607 173.607 174.359 -0.752 RESID 416 (W): CA 53.995 53.995 54.777 -0.782 RESID 416 (W): CB 31.507 31.507 30.298 1.209 RESID 416 (W): H 7.921 7.921 8.226 -0.305 RESID 417 (A): N 123.924 123.924 125.009 -1.085 RESID 417 (A): HA 4.755 4.755 4.258 0.497 RESID 417 (A): C 174.171 174.171 176.627 -2.456 RESID 417 (A): CA 51.637 51.637 51.834 -0.197 RESID 417 (A): CB 19.468 19.468 18.857 0.611 RESID 417 (A): H 8.878 8.878 8.355 0.523 RESID 418 (K): N 129.441 129.441 124.729 4.712 RESID 418 (K): HA 5.021 5.021 4.433 0.588 RESID 418 (K): C 173.451 173.451 173.762 -0.311 RESID 418 (K): CA 52.564 52.564 52.534 0.030 RESID 418 (K): CB 36.983 36.983 31.317 5.666 RESID 418 (K): H 9.235 9.235 8.010 1.225 RESID 419 (P): HA 3.764 3.764 3.959 -0.195 RESID 419 (P): C 178.893 178.893 177.658 1.235 RESID 419 (P): CA 62.895 62.895 62.727 0.168 RESID 419 (P): CB 32.720 32.720 32.210 0.510 RESID 420 (L): N 126.746 126.746 124.238 2.508 RESID 420 (L): HA 3.803 3.803 3.946 -0.143 RESID 420 (L): C 179.040 179.040 178.171 0.869 RESID 420 (L): CA 57.368 57.368 56.710 0.658 RESID 420 (L): CB 39.941 39.941 41.967 -2.026 RESID 420 (L): H 9.179 9.179 7.889 1.290 RESID 421 (R): N 118.262 118.262 117.499 0.763 RESID 421 (R): HA 4.059 4.059 4.178 -0.119 RESID 421 (R): C 178.140 178.140 177.228 0.912 RESID 421 (R): CA 59.093 59.093 57.934 1.159 RESID 421 (R): CB 29.956 29.956 29.933 0.023 RESID 421 (R): H 8.014 8.014 7.828 0.186 RESID 422 (Q): N 116.539 116.539 119.331 -2.792 RESID 422 (Q): HA 4.210 4.210 4.261 -0.051 RESID 422 (Q): C 177.594 177.594 177.659 -0.065 RESID 422 (Q): CA 57.733 57.733 58.220 -0.487 RESID 422 (Q): CB 29.178 29.178 29.933 -0.755 RESID 422 (Q): H 7.258 7.258 8.331 -1.073 RESID 423 (V): N 119.665 119.665 119.896 -0.231 RESID 423 (V): HA 3.548 3.548 3.634 -0.086 RESID 423 (V): C 177.040 177.040 177.935 -0.895 RESID 423 (V): CA 65.447 65.447 65.870 -0.423 RESID 423 (V): CB 32.553 32.553 30.327 2.226 RESID 423 (V): H 7.090 7.090 7.934 -0.844 RESID 424 (Q): N 115.032 115.032 118.025 -2.993 RESID 424 (Q): HA 3.565 3.565 3.974 -0.409 RESID 424 (Q): C 177.994 177.994 178.392 -0.398 RESID 424 (Q): CA 58.883 58.883 58.162 0.721 RESID 424 (Q): CB 27.060 27.060 28.031 -0.971 RESID 424 (Q): H 8.553 8.553 8.202 0.351 RESID 425 (A): N 120.742 120.742 123.411 -2.669 RESID 425 (A): HA 4.158 4.158 3.899 0.259 RESID 425 (A): C 178.545 178.545 178.498 0.047 RESID 425 (A): CA 54.275 54.275 55.342 -1.067 RESID 425 (A): CB 18.322 18.322 18.055 0.267 RESID 425 (A): H 7.366 7.366 8.116 -0.750 RESID 426 (D): N 117.066 117.066 118.386 -1.320 RESID 426 (D): HA 4.708 4.708 4.585 0.123 RESID 426 (D): C 176.876 176.876 176.567 0.309 RESID 426 (D): CA 55.223 55.223 55.676 -0.453 RESID 426 (D): CB 42.500 42.500 42.328 0.172 RESID 426 (D): H 7.628 7.628 8.020 -0.392 RESID 427 (L): N 119.853 119.853 120.390 -0.537 RESID 427 (L): HA 4.299 4.299 4.433 -0.134 RESID 427 (L): C 176.118 176.118 175.323 0.795 RESID 427 (L): CA 54.986 54.986 55.181 -0.195 RESID 427 (L): CB 42.078 42.078 44.042 -1.964 RESID 427 (L): H 7.242 7.242 7.756 -0.514 N HA C CA CB H RESID 325 (G): 3.102 ----- 0.300 0.405 ----- 0.282 RESID 326 (S): 0.070 0.025 2.345 0.678 0.327 0.607 RESID 332 (H): ----- 0.280 -1.217 -0.126 -0.849 ----- RESID 333 (G): -1.544 ----- 0.031 0.395 ----- 1.440 RESID 334 (S): 0.916 0.393 -0.480 0.538 0.569 0.089 RESID 335 (N): -2.973 0.210 -0.671 -0.526 0.284 -0.129 RESID 336 (N): 2.882 0.317 0.878 -0.652 1.999 0.152 RESID 337 (N): 1.372 0.072 -0.179 -0.888 0.159 0.397 RESID 338 (G): 2.356 ----- 0.188 1.279 ----- 0.251 RESID 339 (S): 0.315 -0.254 -0.012 1.358 0.238 -0.167 RESID 340 (L): 3.955 -0.371 1.426 1.420 0.931 0.032 RESID 341 (K): -0.422 -0.358 0.309 2.196 1.594 0.477 RESID 342 (S): -5.034 0.105 -1.295 -1.439 0.319 -0.288 RESID 343 (A): 0.347 -0.084 -0.963 0.866 -0.574 -0.533 RESID 344 (P): ----- -0.140 1.168 0.518 -0.838 ----- RESID 345 (S): -0.630 -0.423 -0.968 0.654 -0.103 -0.024 RESID 346 (S): -2.842 0.187 0.717 -1.294 0.777 -0.277 RESID 347 (H): 1.417 0.122 -0.822 0.406 1.675 0.385 RESID 348 (Y): -6.365 0.278 -0.551 0.258 2.087 1.355 RESID 349 (T): 0.555 0.209 -1.201 -3.035 1.330 0.475 RESID 350 (L): -4.206 0.802 0.372 -2.596 2.519 -0.511 RESID 351 (Q): 4.789 -0.046 -0.204 1.566 -3.740 0.800 RESID 352 (L): -1.787 -0.020 0.964 -0.768 0.191 0.231 RESID 353 (S): -1.453 -0.059 -0.672 -0.680 0.119 -0.340 RESID 354 (S): -1.412 0.447 0.963 -0.216 0.672 -0.154 RESID 355 (S): 0.339 -0.015 -0.227 0.273 0.122 2.794 RESID 356 (S): 1.057 -0.678 0.655 1.186 -0.503 -0.263 RESID 357 (N): 3.255 -0.293 -1.601 -0.592 -0.661 0.304 RESID 358 (Y): 1.888 -0.991 0.289 -0.361 -0.912 -0.893 RESID 359 (D): 1.296 -0.280 2.191 0.495 -0.183 -0.836 RESID 360 (N): 2.998 -0.408 0.611 0.651 -1.261 0.136 RESID 361 (L): -1.070 -0.090 -0.130 -0.900 1.687 -0.964 RESID 362 (N): -0.491 -0.080 0.041 0.292 1.972 0.544 RESID 363 (G): -3.867 ----- 0.615 0.214 ----- 0.649 RESID 364 (W): -0.394 -0.064 -1.524 0.489 -1.367 -0.750 RESID 365 (A): -1.431 -0.420 -0.166 -0.034 -0.855 -1.124 RESID 366 (K): -2.134 -0.018 2.114 0.564 0.132 -0.423 RESID 367 (K): 3.240 -0.117 0.112 0.215 -0.364 0.183 RESID 368 (E): -0.004 -0.154 -1.129 -1.647 -1.698 -0.041 RESID 369 (N): 0.032 0.108 0.214 -0.030 1.113 0.181 RESID 370 (L): -2.847 0.189 0.492 -0.112 0.820 0.016 RESID 371 (K): -4.759 0.198 -0.222 -1.026 1.059 0.263 RESID 372 (N): -4.280 0.094 0.089 -0.828 -0.185 -0.212 RESID 373 (Y): 0.830 -0.034 -0.483 0.097 -0.635 -0.101 RESID 374 (V): -1.432 0.051 -0.493 -0.316 1.681 0.382 RESID 375 (V): -1.053 1.076 0.115 -1.737 0.487 0.183 RESID 376 (Y): 2.840 0.452 -1.644 -0.078 0.948 1.303 RESID 377 (E): 1.574 0.716 -0.610 -0.955 2.730 0.218 RESID 378 (T): 4.840 0.248 0.276 -1.982 -1.285 0.862 RESID 379 (T): 3.578 0.617 0.437 -1.278 1.559 0.422 RESID 380 (R): -2.273 -0.245 1.131 -0.551 -0.800 0.965 RESID 381 (N): ----- -0.209 0.178 1.329 0.094 ----- RESID 382 (G): -0.937 ----- -0.338 -0.261 ----- 0.050 RESID 383 (Q): 1.934 0.401 -0.849 -0.083 0.081 0.158 RESID 384 (P): ----- 0.262 0.093 0.563 0.943 ----- RESID 385 (W): 0.841 -0.296 -0.865 1.312 0.623 -0.216 RESID 386 (Y): 4.769 0.815 -0.279 1.771 2.920 1.291 RESID 387 (V): -0.799 -0.420 -2.281 -0.209 1.005 1.400 RESID 388 (L): -0.442 0.386 ----- -0.658 0.818 -0.334 RESID 389 (V): 8.110 1.217 -0.290 -2.526 -1.627 0.958 RESID 390 (S): -6.823 -0.102 -1.077 0.882 3.818 0.019 RESID 391 (G): 1.250 ----- -0.509 -1.851 ----- 0.365 RESID 392 (V): -2.495 0.296 0.813 0.642 -0.515 -0.456 RESID 393 (Y): 1.000 -0.022 -0.033 -0.404 2.196 1.328 RESID 394 (A): -2.089 -1.248 -1.312 0.150 -0.170 0.232 RESID 395 (S): -3.844 0.115 -0.017 -1.131 1.318 -0.868 RESID 396 (K): 0.506 -1.074 0.115 1.937 -0.323 0.053 RESID 397 (E): -0.015 -0.242 0.850 0.632 -0.787 -0.021 RESID 398 (E): 1.913 -0.415 0.539 1.677 1.174 0.192 RESID 399 (A): -1.686 0.439 -1.456 -0.260 -0.370 -0.182 RESID 400 (K): -2.687 -0.086 2.101 0.538 0.200 0.503 RESID 401 (K): -0.505 0.038 0.150 -0.102 0.156 0.047 RESID 402 (A): -0.583 0.038 0.586 -0.932 0.393 -0.090 RESID 403 (V): 0.774 -0.249 -0.471 0.182 0.276 -0.885 RESID 404 (S): -2.051 -0.043 -1.406 -0.172 -0.039 -0.770 RESID 405 (T): -4.035 0.416 -0.905 -2.871 0.592 0.068 RESID 406 (L): -0.587 0.450 -1.200 -1.391 -0.710 -0.596 RESID 407 (P): ----- -0.007 0.469 0.869 0.443 ----- RESID 408 (A): 5.795 -0.109 1.086 0.780 0.308 0.499 RESID 409 (D): -0.780 0.003 0.595 -0.191 0.248 0.529 RESID 410 (V): 1.769 -0.197 0.472 0.391 -1.563 0.120 RESID 411 (Q): -1.853 -0.280 0.881 1.442 -0.244 -0.318 RESID 412 (A): -2.287 0.108 -0.552 -0.306 -0.133 -0.922 RESID 413 (K): -1.593 0.134 -0.533 -0.297 -0.733 -0.134 RESID 414 (N): -2.690 -0.032 -2.656 0.500 1.268 -0.012 RESID 415 (P): ----- 0.521 -0.661 -0.166 1.123 ----- RESID 416 (W): -1.749 0.078 -0.752 -0.782 1.209 -0.305 RESID 417 (A): -1.085 0.497 -2.456 -0.197 0.611 0.523 RESID 418 (K): 4.712 0.588 -0.311 0.030 5.666 1.225 RESID 419 (P): ----- -0.195 1.235 0.168 0.510 ----- RESID 420 (L): 2.508 -0.143 0.869 0.658 -2.026 1.290 RESID 421 (R): 0.763 -0.119 0.912 1.159 0.023 0.186 RESID 422 (Q): -2.792 -0.051 -0.065 -0.487 -0.755 -1.073 RESID 423 (V): -0.231 -0.086 -0.895 -0.423 2.226 -0.844 RESID 424 (Q): -2.993 -0.409 -0.398 0.721 -0.971 0.351 RESID 425 (A): -2.669 0.259 0.047 -1.067 0.267 -0.750 RESID 426 (D): -1.320 0.123 0.309 -0.453 0.172 -0.392 RESID 427 (L): -0.537 -0.134 0.795 -0.195 -1.964 -0.514 DATA CS_STAT_INFO N RMS: 2.684 ppm Count: 92 Average Difference: 0.226 +/- 2.689 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 105 Average Difference: -0.065 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 98 Average Difference: 0.092 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 99 Average Difference: 0.077 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 93 Average Difference: -0.332 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 92 Average Difference: -0.112 +/- 0.668 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 122.569 -0.686 RESID 324 (R): HA 4.344 4.344 4.428 -0.084 RESID 324 (R): C 176.887 176.887 176.877 0.010 RESID 324 (R): CA 56.505 56.505 56.149 0.356 RESID 324 (R): CB 30.734 30.734 31.076 -0.342 RESID 324 (R): H 8.373 8.373 8.144 0.229 RESID 325 (G): N 111.231 111.231 109.605 1.626 RESID 325 (G): C 174.037 174.037 174.153 -0.116 RESID 325 (G): CA 45.228 45.228 45.238 -0.010 RESID 325 (G): H 8.683 8.683 8.530 0.153 RESID 326 (S): N 115.541 115.541 112.977 2.564 RESID 326 (S): HA 4.377 4.377 4.672 -0.295 RESID 326 (S): C 174.454 174.454 174.165 0.289 RESID 326 (S): CA 58.315 58.315 57.895 0.420 RESID 326 (S): CB 63.902 63.902 63.165 0.737 RESID 326 (S): H 8.237 8.237 8.501 -0.264 RESID 332 (H): HA 4.580 4.580 4.303 0.277 RESID 332 (H): C 175.292 175.292 174.983 0.309 RESID 332 (H): CA 55.946 55.946 55.668 0.278 RESID 332 (H): CB 30.123 30.123 29.971 0.152 RESID 333 (G): N 110.527 110.527 111.280 -0.753 RESID 333 (G): C 174.126 174.126 174.825 -0.699 RESID 333 (G): CA 45.327 45.327 45.150 0.177 RESID 333 (G): H 8.540 8.540 7.970 0.570 RESID 334 (S): N 115.752 115.752 116.479 -0.727 RESID 334 (S): HA 4.436 4.436 4.323 0.113 RESID 334 (S): C 174.538 174.538 174.600 -0.062 RESID 334 (S): CA 58.486 58.486 57.808 0.678 RESID 334 (S): CB 63.927 63.927 63.962 -0.035 RESID 334 (S): H 8.356 8.356 7.989 0.367 RESID 335 (N): N 120.410 120.410 120.201 0.209 RESID 335 (N): HA 4.729 4.729 4.794 -0.065 RESID 335 (N): C 175.116 175.116 174.698 0.418 RESID 335 (N): CA 53.386 53.386 52.753 0.633 RESID 335 (N): CB 38.668 38.668 39.025 -0.357 RESID 335 (N): H 8.575 8.575 8.496 0.079 RESID 336 (N): N 119.094 119.094 119.736 -0.642 RESID 336 (N): HA 4.729 4.729 4.595 0.134 RESID 336 (N): C 175.395 175.395 174.758 0.637 RESID 336 (N): CA 53.385 53.385 52.747 0.638 RESID 336 (N): CB 38.669 38.669 39.077 -0.408 RESID 336 (N): H 8.447 8.447 8.492 -0.045 RESID 337 (N): N 118.915 118.915 115.506 3.409 RESID 337 (N): HA 4.534 4.534 4.642 -0.108 RESID 337 (N): C 176.390 176.390 174.508 1.882 RESID 337 (N): CA 53.991 53.991 52.994 0.997 RESID 337 (N): CB 38.621 38.621 39.098 -0.477 RESID 337 (N): H 8.446 8.446 8.451 -0.005 RESID 338 (G): N 108.851 108.851 108.355 0.496 RESID 338 (G): C 175.459 175.459 174.919 0.540 RESID 338 (G): CA 46.752 46.752 45.794 0.958 RESID 338 (G): H 8.454 8.454 8.390 0.064 RESID 339 (S): N 116.218 116.218 116.707 -0.489 RESID 339 (S): HA 4.229 4.229 4.378 -0.149 RESID 339 (S): C 175.869 175.869 176.530 -0.661 RESID 339 (S): CA 59.759 59.759 59.239 0.520 RESID 339 (S): CB 62.973 62.973 63.222 -0.249 RESID 339 (S): H 8.170 8.170 8.315 -0.145 RESID 340 (L): N 121.515 121.515 123.239 -1.724 RESID 340 (L): HA 4.002 4.002 3.977 0.025 RESID 340 (L): C 178.399 178.399 177.349 1.050 RESID 340 (L): CA 57.151 57.151 57.018 0.133 RESID 340 (L): CB 42.076 42.076 41.880 0.196 RESID 340 (L): H 7.790 7.790 7.931 -0.141 RESID 341 (K): N 117.145 117.145 117.057 0.088 RESID 341 (K): HA 3.808 3.808 3.953 -0.145 RESID 341 (K): C 176.960 176.960 177.561 -0.601 RESID 341 (K): CA 59.192 59.192 57.738 1.454 RESID 341 (K): CB 32.793 32.793 31.525 1.268 RESID 341 (K): H 7.893 7.893 7.403 0.490 RESID 342 (S): N 110.377 110.377 115.530 -5.153 RESID 342 (S): HA 4.369 4.369 4.113 0.256 RESID 342 (S): C 173.735 173.735 174.947 -1.212 RESID 342 (S): CA 58.141 58.141 60.486 -2.345 RESID 342 (S): CB 63.900 63.900 63.479 0.421 RESID 342 (S): H 7.546 7.546 8.137 -0.591 RESID 343 (A): N 125.662 125.662 123.682 1.980 RESID 343 (A): HA 4.362 4.362 4.191 0.171 RESID 343 (A): C 174.051 174.051 175.478 -1.427 RESID 343 (A): CA 50.572 50.572 50.916 -0.345 RESID 343 (A): CB 18.134 18.134 18.657 -0.522 RESID 343 (A): H 6.852 6.852 7.638 -0.786 RESID 344 (P): HA 4.238 4.238 4.387 -0.149 RESID 344 (P): C 178.184 178.184 176.817 1.367 RESID 344 (P): CA 63.082 63.082 62.769 0.313 RESID 344 (P): CB 31.604 31.604 31.253 0.351 RESID 345 (S): N 118.662 118.662 118.343 0.319 RESID 345 (S): HA 3.825 3.825 4.248 -0.423 RESID 345 (S): C 174.231 174.231 174.886 -0.655 RESID 345 (S): CA 60.892 60.892 59.690 1.202 RESID 345 (S): CB 63.223 63.223 62.602 0.621 RESID 345 (S): H 8.566 8.566 8.302 0.264 RESID 346 (S): N 111.938 111.938 116.540 -4.602 RESID 346 (S): HA 4.383 4.383 4.515 -0.132 RESID 346 (S): C 175.152 175.152 174.710 0.442 RESID 346 (S): CA 58.247 58.247 59.954 -1.707 RESID 346 (S): CB 63.958 63.958 63.671 0.287 RESID 346 (S): H 7.675 7.675 7.930 -0.255 RESID 347 (H): N 122.882 122.882 120.004 2.878 RESID 347 (H): HA 4.850 4.850 4.552 0.298 RESID 347 (H): C 173.574 173.574 175.224 -1.650 RESID 347 (H): CA 56.075 56.075 57.743 -1.668 RESID 347 (H): CB 31.848 31.848 30.454 1.394 RESID 347 (H): H 7.628 7.628 7.465 0.163 RESID 348 (Y): N 117.921 117.921 115.083 2.838 RESID 348 (Y): HA 4.989 4.989 4.672 0.317 RESID 348 (Y): C 174.086 174.086 174.000 0.086 RESID 348 (Y): CA 58.187 58.187 58.311 -0.124 RESID 348 (Y): CB 43.834 43.834 42.750 1.084 RESID 348 (Y): H 9.606 9.606 8.165 1.441 RESID 349 (T): N 115.914 115.914 115.762 0.152 RESID 349 (T): HA 5.027 5.027 4.876 0.151 RESID 349 (T): C 172.904 172.904 172.199 0.705 RESID 349 (T): CA 58.835 58.835 59.799 -0.964 RESID 349 (T): CB 70.587 70.587 70.231 0.356 RESID 349 (T): H 8.974 8.974 8.276 0.698 RESID 350 (L): N 123.392 123.392 120.728 2.664 RESID 350 (L): HA 4.989 4.989 5.041 -0.052 RESID 350 (L): C 176.111 176.111 174.527 1.584 RESID 350 (L): CA 53.098 53.098 53.291 -0.193 RESID 350 (L): CB 44.870 44.870 46.908 -2.038 RESID 350 (L): H 8.249 8.249 8.535 -0.286 RESID 351 (Q): N 122.797 122.797 118.840 3.957 RESID 351 (Q): HA 4.553 4.553 5.151 -0.598 RESID 351 (Q): C 175.435 175.435 176.619 -1.184 RESID 351 (Q): CA 55.943 55.943 54.113 1.830 RESID 351 (Q): CB 27.231 27.231 31.008 -3.777 RESID 351 (Q): H 8.915 8.915 8.236 0.679 RESID 352 (L): N 125.239 125.239 125.584 -0.345 RESID 352 (L): HA 4.367 4.367 4.300 0.067 RESID 352 (L): C 177.250 177.250 176.370 0.880 RESID 352 (L): CA 56.101 56.101 56.740 -0.639 RESID 352 (L): CB 43.100 43.100 42.741 0.359 RESID 352 (L): H 8.920 8.920 8.252 0.668 RESID 353 (S): N 106.816 106.816 107.661 -0.845 RESID 353 (S): HA 4.493 4.493 4.642 -0.149 RESID 353 (S): C 171.831 171.831 172.496 -0.665 RESID 353 (S): CA 57.160 57.160 57.606 -0.446 RESID 353 (S): CB 64.360 64.360 65.236 -0.875 RESID 353 (S): H 7.548 7.548 7.882 -0.334 RESID 354 (S): N 113.518 113.518 113.785 -0.267 RESID 354 (S): HA 5.026 5.026 4.674 0.352 RESID 354 (S): C 172.512 172.512 172.461 0.051 RESID 354 (S): CA 57.285 57.285 57.307 -0.022 RESID 354 (S): CB 65.347 65.347 65.303 0.044 RESID 354 (S): H 8.127 8.127 8.216 -0.089 RESID 355 (S): N 114.624 114.624 114.703 -0.079 RESID 355 (S): HA 4.106 4.106 4.106 0.000 RESID 355 (S): C 171.639 171.639 171.856 -0.217 RESID 355 (S): CA 57.276 57.276 56.831 0.445 RESID 355 (S): CB 64.539 64.539 63.549 0.990 RESID 355 (S): H 8.616 8.616 5.821 2.795 RESID 356 (S): N 116.467 116.467 115.361 1.106 RESID 356 (S): HA 4.241 4.241 5.056 -0.815 RESID 356 (S): C 173.820 173.820 172.972 0.848 RESID 356 (S): CA 59.074 59.074 57.519 1.555 RESID 356 (S): CB 63.741 63.741 64.373 -0.632 RESID 356 (S): H 8.132 8.132 8.164 -0.032 RESID 357 (N): N 122.206 122.206 119.383 2.823 RESID 357 (N): HA 4.921 4.921 5.011 -0.090 RESID 357 (N): C 172.965 172.965 173.631 -0.666 RESID 357 (N): CA 52.447 52.447 53.205 -0.758 RESID 357 (N): CB 40.925 40.925 40.743 0.182 RESID 357 (N): H 8.511 8.511 8.148 0.363 RESID 358 (Y): N 127.519 127.519 123.144 4.375 RESID 358 (Y): HA 2.972 2.972 3.742 -0.770 RESID 358 (Y): C 176.522 176.522 176.451 0.071 RESID 358 (Y): CA 61.969 61.969 61.318 0.651 RESID 358 (Y): CB 37.711 37.711 39.648 -1.937 RESID 358 (Y): H 8.002 8.002 8.821 -0.819 RESID 359 (D): N 118.658 118.658 119.882 -1.224 RESID 359 (D): HA 4.144 4.144 4.070 0.074 RESID 359 (D): C 179.804 179.804 177.899 1.905 RESID 359 (D): CA 57.503 57.503 58.154 -0.651 RESID 359 (D): CB 40.178 40.178 39.894 0.284 RESID 359 (D): H 8.033 8.033 8.832 -0.799 RESID 360 (N): N 119.802 119.802 118.140 1.662 RESID 360 (N): HA 4.303 4.303 4.544 -0.241 RESID 360 (N): C 177.720 177.720 177.450 0.270 RESID 360 (N): CA 55.450 55.450 55.572 -0.122 RESID 360 (N): CB 37.763 37.763 37.856 -0.093 RESID 360 (N): H 8.380 8.380 8.585 -0.205 RESID 361 (L): N 121.625 121.625 120.679 0.946 RESID 361 (L): HA 4.097 4.097 4.251 -0.154 RESID 361 (L): C 177.738 177.738 178.199 -0.461 RESID 361 (L): CA 57.565 57.565 58.091 -0.526 RESID 361 (L): CB 42.728 42.728 41.336 1.392 RESID 361 (L): H 7.243 7.243 7.931 -0.688 RESID 362 (N): N 116.601 116.601 118.144 -1.543 RESID 362 (N): HA 4.145 4.145 4.235 -0.090 RESID 362 (N): C 177.253 177.253 178.137 -0.884 RESID 362 (N): CA 56.527 56.527 57.110 -0.583 RESID 362 (N): CB 39.326 39.326 37.654 1.672 RESID 362 (N): H 8.284 8.284 8.438 -0.154 RESID 363 (G): N 104.958 104.958 107.319 -2.361 RESID 363 (G): C 176.323 176.323 175.501 0.822 RESID 363 (G): CA 46.839 46.839 46.602 0.237 RESID 363 (G): H 8.334 8.334 7.993 0.341 RESID 364 (W): N 125.066 125.066 124.486 0.580 RESID 364 (W): HA 4.226 4.226 4.189 0.037 RESID 364 (W): C 176.509 176.509 177.758 -1.249 RESID 364 (W): CA 61.489 61.489 61.078 0.411 RESID 364 (W): CB 27.876 27.876 29.346 -1.470 RESID 364 (W): H 7.833 7.833 7.803 0.030 RESID 365 (A): N 120.030 120.030 119.800 0.230 RESID 365 (A): HA 2.994 2.994 3.355 -0.361 RESID 365 (A): C 179.186 179.186 179.281 -0.095 RESID 365 (A): CA 55.001 55.001 55.260 -0.259 RESID 365 (A): CB 17.088 17.088 18.020 -0.932 RESID 365 (A): H 7.701 7.701 8.460 -0.759 RESID 366 (K): N 115.064 115.064 115.480 -0.416 RESID 366 (K): HA 4.033 4.033 4.096 -0.063 RESID 366 (K): C 180.830 180.830 178.296 2.534 RESID 366 (K): CA 58.991 58.991 57.779 1.212 RESID 366 (K): CB 32.350 32.350 32.158 0.192 RESID 366 (K): H 7.562 7.562 7.424 0.138 RESID 367 (K): N 123.180 123.180 119.801 3.379 RESID 367 (K): HA 3.907 3.907 4.060 -0.153 RESID 367 (K): C 178.319 178.319 178.335 -0.016 RESID 367 (K): CA 59.044 59.044 58.598 0.446 RESID 367 (K): CB 32.066 32.066 32.581 -0.515 RESID 367 (K): H 8.067 8.067 7.825 0.242 RESID 368 (E): N 114.882 114.882 115.022 -0.140 RESID 368 (E): HA 3.917 3.917 4.127 -0.210 RESID 368 (E): C 174.639 174.639 175.855 -1.216 RESID 368 (E): CA 55.016 55.016 56.166 -1.150 RESID 368 (E): CB 27.677 27.677 29.346 -1.669 RESID 368 (E): H 7.488 7.488 7.518 -0.030 RESID 369 (N): N 114.944 114.944 117.049 -2.105 RESID 369 (N): HA 4.272 4.272 4.225 0.047 RESID 369 (N): C 174.759 174.759 174.339 0.420 RESID 369 (N): CA 53.704 53.704 53.472 0.232 RESID 369 (N): CB 37.059 37.059 36.810 0.249 RESID 369 (N): H 7.772 7.772 7.382 0.390 RESID 370 (L): N 116.008 116.008 118.610 -2.602 RESID 370 (L): HA 4.120 4.120 3.893 0.227 RESID 370 (L): C 177.056 177.056 176.277 0.779 RESID 370 (L): CA 55.118 55.118 55.535 -0.417 RESID 370 (L): CB 41.917 41.917 40.990 0.926 RESID 370 (L): H 7.463 7.463 7.631 -0.168 RESID 371 (K): N 120.012 120.012 121.820 -1.808 RESID 371 (K): HA 4.560 4.560 4.107 0.453 RESID 371 (K): C 176.481 176.481 176.545 -0.064 RESID 371 (K): CA 55.329 55.329 55.645 -0.316 RESID 371 (K): CB 34.555 34.555 32.500 2.055 RESID 371 (K): H 8.518 8.518 7.986 0.532 RESID 372 (N): N 117.610 117.610 118.248 -0.638 RESID 372 (N): HA 4.514 4.514 4.484 0.030 RESID 372 (N): C 173.445 173.445 173.935 -0.490 RESID 372 (N): CA 53.437 53.437 54.453 -1.016 RESID 372 (N): CB 37.932 37.932 37.774 0.158 RESID 372 (N): H 8.734 8.734 8.532 0.202 RESID 373 (Y): N 117.151 117.151 119.679 -2.528 RESID 373 (Y): HA 5.395 5.395 4.794 0.601 RESID 373 (Y): C 173.549 173.549 173.566 -0.017 RESID 373 (Y): CA 55.782 55.782 56.634 -0.852 RESID 373 (Y): CB 40.411 40.411 40.041 0.370 RESID 373 (Y): H 7.570 7.570 8.181 -0.611 RESID 374 (V): N 120.887 120.887 122.713 -1.826 RESID 374 (V): HA 4.298 4.298 4.124 0.174 RESID 374 (V): C 174.289 174.289 175.184 -0.895 RESID 374 (V): CA 61.714 61.714 61.190 0.524 RESID 374 (V): CB 36.584 36.584 34.758 1.827 RESID 374 (V): H 9.140 9.140 8.345 0.795 RESID 375 (V): N 126.060 126.060 121.437 4.623 RESID 375 (V): HA 5.415 5.415 4.398 1.017 RESID 375 (V): C 175.803 175.803 175.471 0.332 RESID 375 (V): CA 60.656 60.656 62.060 -1.404 RESID 375 (V): CB 32.736 32.736 32.001 0.735 RESID 375 (V): H 8.600 8.600 8.058 0.542 RESID 376 (Y): N 125.706 125.706 123.779 1.927 RESID 376 (Y): HA 5.422 5.422 4.976 0.446 RESID 376 (Y): C 172.139 172.139 173.680 -1.541 RESID 376 (Y): CA 55.129 55.129 55.601 -0.472 RESID 376 (Y): CB 41.657 41.657 40.261 1.396 RESID 376 (Y): H 9.292 9.292 8.206 1.086 RESID 377 (E): N 122.063 122.063 119.380 2.683 RESID 377 (E): HA 4.714 4.714 4.053 0.661 RESID 377 (E): C 175.011 175.011 175.505 -0.494 RESID 377 (E): CA 55.143 55.143 55.281 -0.138 RESID 377 (E): CB 32.659 32.659 30.925 1.734 RESID 377 (E): H 8.758 8.758 8.570 0.188 RESID 378 (T): N 122.855 122.855 115.152 7.703 RESID 378 (T): HA 4.848 4.848 4.877 -0.029 RESID 378 (T): C 173.550 173.550 172.969 0.581 RESID 378 (T): CA 58.732 58.732 60.706 -1.974 RESID 378 (T): CB 70.181 70.181 69.451 0.730 RESID 378 (T): H 9.160 9.160 7.656 1.504 RESID 379 (T): N 116.629 116.629 112.980 3.649 RESID 379 (T): HA 5.145 5.145 4.656 0.489 RESID 379 (T): C 173.973 173.973 172.921 1.052 RESID 379 (T): CA 60.517 60.517 60.391 0.126 RESID 379 (T): CB 71.582 71.582 71.239 0.343 RESID 379 (T): H 8.677 8.677 8.366 0.311 RESID 380 (R): N 124.546 124.546 124.279 0.267 RESID 380 (R): HA 4.308 4.308 4.492 -0.184 RESID 380 (R): C 176.074 176.074 174.524 1.550 RESID 380 (R): CA 55.510 55.510 56.971 -1.461 RESID 380 (R): CB 32.473 32.473 31.964 0.509 RESID 380 (R): H 9.117 9.117 8.564 0.553 RESID 381 (N): HA 4.306 4.306 4.566 -0.260 RESID 381 (N): C 175.444 175.444 176.127 -0.683 RESID 381 (N): CA 54.237 54.237 53.505 0.732 RESID 381 (N): CB 37.213 37.213 36.919 0.294 RESID 382 (G): N 103.015 103.015 104.178 -1.163 RESID 382 (G): C 173.488 173.488 173.944 -0.456 RESID 382 (G): CA 45.473 45.473 45.967 -0.494 RESID 382 (G): H 8.639 8.639 8.557 0.082 RESID 383 (Q): N 119.903 119.903 118.728 1.175 RESID 383 (Q): HA 5.000 5.000 4.526 0.474 RESID 383 (Q): C 172.730 172.730 173.401 -0.671 RESID 383 (Q): CA 52.691 52.691 52.336 0.355 RESID 383 (Q): CB 30.711 30.711 30.216 0.495 RESID 383 (Q): H 7.697 7.697 7.475 0.222 RESID 384 (P): HA 4.614 4.614 4.381 0.233 RESID 384 (P): C 175.576 175.576 175.239 0.337 RESID 384 (P): CA 64.002 64.002 62.900 1.102 RESID 384 (P): CB 32.545 32.545 31.863 0.682 RESID 385 (W): N 126.621 126.621 125.196 1.425 RESID 385 (W): HA 4.511 4.511 4.750 -0.239 RESID 385 (W): C 172.096 172.096 172.791 -0.695 RESID 385 (W): CA 56.082 56.082 55.811 0.271 RESID 385 (W): CB 34.174 34.174 33.043 1.131 RESID 385 (W): H 8.063 8.063 7.640 0.423 RESID 386 (Y): N 124.129 124.129 121.127 3.002 RESID 386 (Y): HA 5.218 5.218 4.234 0.984 RESID 386 (Y): C 173.544 173.544 174.267 -0.723 RESID 386 (Y): CA 56.769 56.769 54.990 1.779 RESID 386 (Y): CB 40.433 40.433 37.982 2.451 RESID 386 (Y): H 7.954 7.954 7.342 0.612 RESID 387 (V): N 121.167 121.167 118.507 2.660 RESID 387 (V): HA 3.863 3.863 4.350 -0.487 RESID 387 (V): C 172.675 172.675 174.762 -2.087 RESID 387 (V): CA 61.257 61.257 60.035 1.222 RESID 387 (V): CB 34.133 34.133 33.410 0.723 RESID 387 (V): H 8.409 8.409 7.550 0.859 RESID 388 (L): N 127.479 127.479 122.710 4.769 RESID 388 (L): HA 5.423 5.423 4.943 0.480 RESID 388 (L): CA 53.496 53.496 54.033 -0.538 RESID 388 (L): CB 44.755 44.755 43.840 0.915 RESID 388 (L): H 8.200 8.200 8.514 -0.314 RESID 389 (V): N 120.778 120.778 115.820 4.958 RESID 389 (V): HA 5.840 5.840 5.009 0.831 RESID 389 (V): C 174.934 174.934 174.961 -0.027 RESID 389 (V): CA 57.827 57.827 59.633 -1.806 RESID 389 (V): CB 33.693 33.693 35.532 -1.839 RESID 389 (V): H 9.314 9.314 8.352 0.962 RESID 390 (S): N 113.588 113.588 116.530 -2.942 RESID 390 (S): HA 4.850 4.850 4.953 -0.103 RESID 390 (S): C 174.691 174.691 174.800 -0.109 RESID 390 (S): CA 58.213 58.213 57.817 0.396 RESID 390 (S): CB 66.007 66.007 65.034 0.973 RESID 390 (S): H 8.803 8.803 8.584 0.219 RESID 391 (G): N 115.161 115.161 115.259 -0.098 RESID 391 (G): C 172.208 172.208 172.865 -0.657 RESID 391 (G): CA 44.325 44.325 46.376 -2.051 RESID 391 (G): H 8.436 8.436 8.680 -0.244 RESID 392 (V): N 117.033 117.033 116.549 0.484 RESID 392 (V): HA 4.480 4.480 4.350 0.130 RESID 392 (V): C 174.635 174.635 174.095 0.540 RESID 392 (V): CA 62.203 62.203 60.900 1.303 RESID 392 (V): CB 34.237 34.237 34.208 0.029 RESID 392 (V): H 7.188 7.188 7.560 -0.372 RESID 393 (Y): N 124.867 124.867 124.543 0.324 RESID 393 (Y): HA 4.801 4.801 4.740 0.061 RESID 393 (Y): C 175.550 175.550 176.055 -0.505 RESID 393 (Y): CA 56.285 56.285 57.643 -1.358 RESID 393 (Y): CB 42.543 42.543 40.293 2.250 RESID 393 (Y): H 9.517 9.517 8.857 0.660 RESID 394 (A): N 124.217 124.217 125.722 -1.505 RESID 394 (A): HA 2.771 2.771 4.062 -1.291 RESID 394 (A): C 175.911 175.911 176.307 -0.396 RESID 394 (A): CA 53.257 53.257 53.496 -0.239 RESID 394 (A): CB 19.021 19.021 19.391 -0.370 RESID 394 (A): H 8.984 8.984 8.773 0.211 RESID 395 (S): N 106.325 106.325 110.174 -3.849 RESID 395 (S): HA 4.769 4.769 4.718 0.051 RESID 395 (S): C 173.686 173.686 174.629 -0.943 RESID 395 (S): CA 56.031 56.031 57.357 -1.326 RESID 395 (S): CB 66.773 66.773 65.324 1.449 RESID 395 (S): H 7.251 7.251 7.657 -0.406 RESID 396 (K): N 123.531 123.531 123.280 0.251 RESID 396 (K): HA 2.894 2.894 3.579 -0.685 RESID 396 (K): C 178.040 178.040 177.699 0.341 RESID 396 (K): CA 59.543 59.543 58.308 1.235 RESID 396 (K): CB 31.636 31.636 31.802 -0.166 RESID 396 (K): H 8.742 8.742 8.492 0.250 RESID 397 (E): N 118.740 118.740 117.954 0.786 RESID 397 (E): HA 3.814 3.814 3.908 -0.094 RESID 397 (E): C 179.136 179.136 178.521 0.615 RESID 397 (E): CA 60.077 60.077 59.522 0.555 RESID 397 (E): CB 28.748 28.748 29.133 -0.385 RESID 397 (E): H 8.529 8.529 8.515 0.014 RESID 398 (E): N 119.987 119.987 119.065 0.922 RESID 398 (E): HA 3.835 3.835 4.178 -0.343 RESID 398 (E): C 178.564 178.564 178.239 0.325 RESID 398 (E): CA 59.362 59.362 58.038 1.324 RESID 398 (E): CB 30.431 30.431 29.718 0.713 RESID 398 (E): H 7.804 7.804 7.935 -0.131 RESID 399 (A): N 122.630 122.630 121.511 1.119 RESID 399 (A): HA 2.588 2.588 2.976 -0.388 RESID 399 (A): C 177.764 177.764 178.807 -1.043 RESID 399 (A): CA 54.361 54.361 54.388 -0.027 RESID 399 (A): CB 17.665 17.665 17.889 -0.224 RESID 399 (A): H 7.294 7.294 7.285 0.009 RESID 400 (K): N 115.403 115.403 119.157 -3.754 RESID 400 (K): HA 3.770 3.770 3.943 -0.173 RESID 400 (K): C 180.700 180.700 178.803 1.897 RESID 400 (K): CA 59.542 59.542 58.961 0.581 RESID 400 (K): CB 31.833 31.833 32.310 -0.477 RESID 400 (K): H 8.001 8.001 7.654 0.347 RESID 401 (K): N 119.756 119.756 118.341 1.415 RESID 401 (K): HA 3.969 3.969 4.011 -0.042 RESID 401 (K): C 178.347 178.347 178.653 -0.306 RESID 401 (K): CA 58.976 58.976 58.944 0.032 RESID 401 (K): CB 32.298 32.298 31.633 0.665 RESID 401 (K): H 7.788 7.788 7.601 0.187 RESID 402 (A): N 120.725 120.725 122.769 -2.044 RESID 402 (A): HA 4.143 4.143 4.051 0.092 RESID 402 (A): C 180.118 180.118 179.212 0.906 RESID 402 (A): CA 53.772 53.772 54.910 -1.138 RESID 402 (A): CB 18.469 18.469 18.230 0.239 RESID 402 (A): H 7.334 7.334 7.326 0.008 RESID 403 (V): N 120.431 120.431 117.873 2.558 RESID 403 (V): HA 3.362 3.362 3.654 -0.292 RESID 403 (V): C 177.205 177.205 177.998 -0.793 RESID 403 (V): CA 66.728 66.728 65.756 0.972 RESID 403 (V): CB 31.733 31.733 30.897 0.836 RESID 403 (V): H 7.480 7.480 7.945 -0.465 RESID 404 (S): N 110.126 110.126 111.987 -1.861 RESID 404 (S): HA 4.143 4.143 4.179 -0.036 RESID 404 (S): C 174.813 174.813 175.618 -0.805 RESID 404 (S): CA 60.751 60.751 61.267 -0.516 RESID 404 (S): CB 63.287 63.287 63.292 -0.005 RESID 404 (S): H 7.326 7.326 8.140 -0.814 RESID 405 (T): N 110.438 110.438 113.168 -2.730 RESID 405 (T): HA 4.461 4.461 4.094 0.367 RESID 405 (T): C 175.081 175.081 175.226 -0.145 RESID 405 (T): CA 61.761 61.761 63.604 -1.843 RESID 405 (T): CB 69.795 69.795 69.153 0.642 RESID 405 (T): H 7.634 7.634 7.648 -0.014 RESID 406 (L): N 123.244 123.244 122.502 0.742 RESID 406 (L): HA 4.640 4.640 4.239 0.401 RESID 406 (L): C 174.599 174.599 175.831 -1.232 RESID 406 (L): CA 53.295 53.295 53.770 -0.475 RESID 406 (L): CB 40.709 40.709 41.418 -0.709 RESID 406 (L): H 7.478 7.478 7.480 -0.002 RESID 407 (P): HA 4.493 4.493 4.515 -0.022 RESID 407 (P): C 177.743 177.743 177.230 0.513 RESID 407 (P): CA 63.144 63.144 62.346 0.798 RESID 407 (P): CB 32.921 32.921 32.437 0.484 RESID 408 (A): N 128.809 128.809 122.429 6.380 RESID 408 (A): HA 3.946 3.946 4.067 -0.121 RESID 408 (A): C 180.517 180.517 179.259 1.258 RESID 408 (A): CA 56.505 56.505 55.641 0.864 RESID 408 (A): CB 18.345 18.345 18.095 0.250 RESID 408 (A): H 9.168 9.168 8.595 0.573 RESID 409 (D): N 116.520 116.520 118.992 -2.472 RESID 409 (D): HA 4.462 4.462 4.384 0.078 RESID 409 (D): C 178.081 178.081 178.421 -0.340 RESID 409 (D): CA 56.935 56.935 57.708 -0.773 RESID 409 (D): CB 40.359 40.359 39.987 0.372 RESID 409 (D): H 9.359 9.359 8.945 0.414 RESID 410 (V): N 117.452 117.452 117.507 -0.055 RESID 410 (V): HA 4.089 4.089 4.028 0.061 RESID 410 (V): C 178.675 178.675 178.401 0.274 RESID 410 (V): CA 64.875 64.875 65.668 -0.793 RESID 410 (V): CB 31.285 31.285 31.865 -0.580 RESID 410 (V): H 7.355 7.355 7.927 -0.572 RESID 411 (Q): N 119.387 119.387 119.921 -0.534 RESID 411 (Q): HA 3.644 3.644 4.034 -0.390 RESID 411 (Q): C 179.168 179.168 178.658 0.510 RESID 411 (Q): CA 60.712 60.712 58.683 2.029 RESID 411 (Q): CB 28.510 28.510 28.540 -0.029 RESID 411 (Q): H 8.271 8.271 8.316 -0.045 RESID 412 (A): N 118.634 118.634 123.684 -5.050 RESID 412 (A): HA 4.265 4.265 4.173 0.092 RESID 412 (A): C 177.949 177.949 178.613 -0.664 RESID 412 (A): CA 53.941 53.941 54.775 -0.834 RESID 412 (A): CB 18.327 18.327 18.437 -0.110 RESID 412 (A): H 7.794 7.794 8.652 -0.858 RESID 413 (K): N 115.842 115.842 116.058 -0.216 RESID 413 (K): HA 4.332 4.332 4.162 0.170 RESID 413 (K): C 175.829 175.829 176.483 -0.654 RESID 413 (K): CA 55.370 55.370 55.389 -0.020 RESID 413 (K): CB 31.484 31.484 31.295 0.189 RESID 413 (K): H 7.398 7.398 7.582 -0.184 RESID 414 (N): N 113.776 113.776 118.323 -4.547 RESID 414 (N): HA 4.536 4.536 4.461 0.075 RESID 414 (N): C 171.075 171.075 173.333 -2.258 RESID 414 (N): CA 54.063 54.063 53.043 1.020 RESID 414 (N): CB 37.081 37.081 37.526 -0.445 RESID 414 (N): H 8.178 8.178 7.750 0.428 RESID 415 (P): HA 5.002 5.002 4.640 0.362 RESID 415 (P): C 175.682 175.682 176.370 -0.688 RESID 415 (P): CA 63.490 63.490 63.801 -0.311 RESID 415 (P): CB 33.585 33.585 32.296 1.289 RESID 416 (W): N 117.925 117.925 119.573 -1.648 RESID 416 (W): HA 5.017 5.017 4.906 0.111 RESID 416 (W): C 173.607 173.607 174.421 -0.814 RESID 416 (W): CA 53.995 53.995 54.067 -0.072 RESID 416 (W): CB 31.507 31.507 30.644 0.863 RESID 416 (W): H 7.921 7.921 8.095 -0.174 RESID 417 (A): N 123.924 123.924 125.137 -1.213 RESID 417 (A): HA 4.755 4.755 4.619 0.136 RESID 417 (A): C 174.171 174.171 176.923 -2.752 RESID 417 (A): CA 51.637 51.637 51.466 0.171 RESID 417 (A): CB 19.468 19.468 18.937 0.531 RESID 417 (A): H 8.878 8.878 8.575 0.303 RESID 418 (K): N 129.441 129.441 126.790 2.651 RESID 418 (K): HA 5.021 5.021 4.474 0.547 RESID 418 (K): C 173.451 173.451 173.869 -0.418 RESID 418 (K): CA 52.564 52.564 52.462 0.103 RESID 418 (K): CB 36.983 36.983 32.480 4.503 RESID 418 (K): H 9.235 9.235 8.092 1.143 RESID 419 (P): HA 3.764 3.764 4.198 -0.434 RESID 419 (P): C 178.893 178.893 177.901 0.992 RESID 419 (P): CA 62.895 62.895 62.788 0.107 RESID 419 (P): CB 32.720 32.720 32.235 0.485 RESID 420 (L): N 126.746 126.746 120.444 6.302 RESID 420 (L): HA 3.803 3.803 4.029 -0.226 RESID 420 (L): C 179.040 179.040 178.471 0.569 RESID 420 (L): CA 57.368 57.368 56.652 0.716 RESID 420 (L): CB 39.941 39.941 41.405 -1.464 RESID 420 (L): H 9.179 9.179 8.641 0.538 RESID 421 (R): N 118.262 118.262 118.341 -0.079 RESID 421 (R): HA 4.059 4.059 4.233 -0.174 RESID 421 (R): C 178.140 178.140 177.138 1.002 RESID 421 (R): CA 59.093 59.093 57.859 1.234 RESID 421 (R): CB 29.956 29.956 29.353 0.603 RESID 421 (R): H 8.014 8.014 8.346 -0.332 RESID 422 (Q): N 116.539 116.539 117.684 -1.145 RESID 422 (Q): HA 4.210 4.210 4.427 -0.217 RESID 422 (Q): C 177.594 177.594 177.817 -0.223 RESID 422 (Q): CA 57.733 57.733 57.001 0.732 RESID 422 (Q): CB 29.178 29.178 29.449 -0.271 RESID 422 (Q): H 7.258 7.258 7.637 -0.379 RESID 423 (V): N 119.665 119.665 121.436 -1.771 RESID 423 (V): HA 3.548 3.548 3.776 -0.228 RESID 423 (V): C 177.040 177.040 177.535 -0.495 RESID 423 (V): CA 65.447 65.447 65.082 0.365 RESID 423 (V): CB 32.553 32.553 31.181 1.372 RESID 423 (V): H 7.090 7.090 8.447 -1.357 RESID 424 (Q): N 115.032 115.032 118.624 -3.592 RESID 424 (Q): HA 3.565 3.565 4.012 -0.447 RESID 424 (Q): C 177.994 177.994 177.117 0.877 RESID 424 (Q): CA 58.883 58.883 58.057 0.826 RESID 424 (Q): CB 27.060 27.060 27.854 -0.794 RESID 424 (Q): H 8.553 8.553 7.834 0.719 RESID 425 (A): N 120.742 120.742 124.178 -3.436 RESID 425 (A): HA 4.158 4.158 4.044 0.114 RESID 425 (A): C 178.545 178.545 179.290 -0.745 RESID 425 (A): CA 54.275 54.275 54.535 -0.260 RESID 425 (A): CB 18.322 18.322 18.892 -0.570 RESID 425 (A): H 7.366 7.366 8.184 -0.818 RESID 426 (D): N 117.066 117.066 119.143 -2.077 RESID 426 (D): HA 4.708 4.708 4.493 0.215 RESID 426 (D): C 176.876 176.876 177.664 -0.788 RESID 426 (D): CA 55.223 55.223 55.816 -0.593 RESID 426 (D): CB 42.500 42.500 40.912 1.588 RESID 426 (D): H 7.628 7.628 7.910 -0.282 RESID 427 (L): N 119.853 119.853 121.699 -1.846 RESID 427 (L): HA 4.299 4.299 4.040 0.259 RESID 427 (L): C 176.118 176.118 176.039 0.079 RESID 427 (L): CA 54.986 54.986 55.822 -0.836 RESID 427 (L): CB 42.078 42.078 41.795 0.283 RESID 427 (L): H 7.242 7.242 7.573 -0.331 N HA C CA CB H RESID 325 (G): 1.626 ----- -0.116 -0.010 ----- 0.153 RESID 326 (S): 2.564 -0.295 0.289 0.420 0.737 -0.264 RESID 332 (H): ----- 0.277 0.309 0.278 0.152 ----- RESID 333 (G): -0.753 ----- -0.699 0.177 ----- 0.570 RESID 334 (S): -0.727 0.113 -0.062 0.678 -0.035 0.367 RESID 335 (N): 0.209 -0.065 0.418 0.633 -0.357 0.079 RESID 336 (N): -0.642 0.134 0.637 0.638 -0.408 -0.045 RESID 337 (N): 3.409 -0.108 1.882 0.997 -0.477 -0.005 RESID 338 (G): 0.496 ----- 0.540 0.958 ----- 0.064 RESID 339 (S): -0.489 -0.149 -0.661 0.520 -0.249 -0.145 RESID 340 (L): -1.724 0.025 1.050 0.133 0.196 -0.141 RESID 341 (K): 0.088 -0.145 -0.601 1.454 1.268 0.490 RESID 342 (S): -5.153 0.256 -1.212 -2.345 0.421 -0.591 RESID 343 (A): 1.980 0.171 -1.427 -0.345 -0.522 -0.786 RESID 344 (P): ----- -0.149 1.367 0.313 0.351 ----- RESID 345 (S): 0.319 -0.423 -0.655 1.202 0.621 0.264 RESID 346 (S): -4.602 -0.132 0.442 -1.707 0.287 -0.255 RESID 347 (H): 2.878 0.298 -1.650 -1.668 1.394 0.163 RESID 348 (Y): 2.838 0.317 0.086 -0.124 1.084 1.441 RESID 349 (T): 0.152 0.151 0.705 -0.964 0.356 0.698 RESID 350 (L): 2.664 -0.052 1.584 -0.193 -2.038 -0.286 RESID 351 (Q): 3.957 -0.598 -1.184 1.830 -3.777 0.679 RESID 352 (L): -0.345 0.067 0.880 -0.639 0.359 0.668 RESID 353 (S): -0.845 -0.149 -0.665 -0.446 -0.875 -0.334 RESID 354 (S): -0.267 0.352 0.051 -0.022 0.044 -0.089 RESID 355 (S): -0.079 0.000 -0.217 0.445 0.990 2.795 RESID 356 (S): 1.106 -0.815 0.848 1.555 -0.632 -0.032 RESID 357 (N): 2.823 -0.090 -0.666 -0.758 0.182 0.363 RESID 358 (Y): 4.375 -0.770 0.071 0.651 -1.937 -0.819 RESID 359 (D): -1.224 0.074 1.905 -0.651 0.284 -0.799 RESID 360 (N): 1.662 -0.241 0.270 -0.122 -0.093 -0.205 RESID 361 (L): 0.946 -0.154 -0.461 -0.526 1.392 -0.688 RESID 362 (N): -1.543 -0.090 -0.884 -0.583 1.672 -0.154 RESID 363 (G): -2.361 ----- 0.822 0.237 ----- 0.341 RESID 364 (W): 0.580 0.037 -1.249 0.411 -1.470 0.030 RESID 365 (A): 0.230 -0.361 -0.095 -0.259 -0.932 -0.759 RESID 366 (K): -0.416 -0.063 2.534 1.212 0.192 0.138 RESID 367 (K): 3.379 -0.153 -0.016 0.446 -0.515 0.242 RESID 368 (E): -0.140 -0.210 -1.216 -1.150 -1.669 -0.030 RESID 369 (N): -2.105 0.047 0.420 0.232 0.249 0.390 RESID 370 (L): -2.602 0.227 0.779 -0.417 0.926 -0.168 RESID 371 (K): -1.808 0.453 -0.064 -0.316 2.055 0.532 RESID 372 (N): -0.638 0.030 -0.490 -1.016 0.158 0.202 RESID 373 (Y): -2.528 0.601 -0.017 -0.852 0.370 -0.611 RESID 374 (V): -1.826 0.174 -0.895 0.524 1.827 0.795 RESID 375 (V): 4.623 1.017 0.332 -1.404 0.735 0.542 RESID 376 (Y): 1.927 0.446 -1.541 -0.472 1.396 1.086 RESID 377 (E): 2.683 0.661 -0.494 -0.138 1.734 0.188 RESID 378 (T): 7.703 -0.029 0.581 -1.974 0.730 1.504 RESID 379 (T): 3.649 0.489 1.052 0.126 0.343 0.311 RESID 380 (R): 0.267 -0.184 1.550 -1.461 0.509 0.553 RESID 381 (N): ----- -0.260 -0.683 0.732 0.294 ----- RESID 382 (G): -1.163 ----- -0.456 -0.494 ----- 0.082 RESID 383 (Q): 1.175 0.474 -0.671 0.355 0.495 0.222 RESID 384 (P): ----- 0.233 0.337 1.102 0.682 ----- RESID 385 (W): 1.425 -0.239 -0.695 0.271 1.131 0.423 RESID 386 (Y): 3.002 0.984 -0.723 1.779 2.451 0.612 RESID 387 (V): 2.660 -0.487 -2.087 1.222 0.723 0.859 RESID 388 (L): 4.769 0.480 ----- -0.538 0.915 -0.314 RESID 389 (V): 4.958 0.831 -0.027 -1.806 -1.839 0.962 RESID 390 (S): -2.942 -0.103 -0.109 0.396 0.973 0.219 RESID 391 (G): -0.098 ----- -0.657 -2.051 ----- -0.244 RESID 392 (V): 0.484 0.130 0.540 1.303 0.029 -0.372 RESID 393 (Y): 0.324 0.061 -0.505 -1.358 2.250 0.660 RESID 394 (A): -1.505 -1.291 -0.396 -0.239 -0.370 0.211 RESID 395 (S): -3.849 0.051 -0.943 -1.326 1.449 -0.406 RESID 396 (K): 0.251 -0.685 0.341 1.235 -0.166 0.250 RESID 397 (E): 0.786 -0.094 0.615 0.555 -0.385 0.014 RESID 398 (E): 0.922 -0.343 0.325 1.324 0.713 -0.131 RESID 399 (A): 1.119 -0.388 -1.043 -0.027 -0.224 0.009 RESID 400 (K): -3.754 -0.173 1.897 0.581 -0.477 0.347 RESID 401 (K): 1.415 -0.042 -0.306 0.032 0.665 0.187 RESID 402 (A): -2.044 0.092 0.906 -1.138 0.239 0.008 RESID 403 (V): 2.558 -0.292 -0.793 0.972 0.836 -0.465 RESID 404 (S): -1.861 -0.036 -0.805 -0.516 -0.005 -0.814 RESID 405 (T): -2.730 0.367 -0.145 -1.843 0.642 -0.014 RESID 406 (L): 0.742 0.401 -1.232 -0.475 -0.709 -0.002 RESID 407 (P): ----- -0.022 0.513 0.798 0.484 ----- RESID 408 (A): 6.380 -0.121 1.258 0.864 0.250 0.573 RESID 409 (D): -2.472 0.078 -0.340 -0.773 0.372 0.414 RESID 410 (V): -0.055 0.061 0.274 -0.793 -0.580 -0.572 RESID 411 (Q): -0.534 -0.390 0.510 2.029 -0.029 -0.045 RESID 412 (A): -5.050 0.092 -0.664 -0.834 -0.110 -0.858 RESID 413 (K): -0.216 0.170 -0.654 -0.020 0.189 -0.184 RESID 414 (N): -4.547 0.075 -2.258 1.020 -0.445 0.428 RESID 415 (P): ----- 0.362 -0.688 -0.311 1.289 ----- RESID 416 (W): -1.648 0.111 -0.814 -0.072 0.863 -0.174 RESID 417 (A): -1.213 0.136 -2.752 0.171 0.531 0.303 RESID 418 (K): 2.651 0.547 -0.418 0.103 4.503 1.143 RESID 419 (P): ----- -0.434 0.992 0.107 0.485 ----- RESID 420 (L): 6.302 -0.226 0.569 0.716 -1.464 0.538 RESID 421 (R): -0.079 -0.174 1.002 1.234 0.603 -0.332 RESID 422 (Q): -1.145 -0.217 -0.223 0.732 -0.271 -0.379 RESID 423 (V): -1.771 -0.228 -0.495 0.365 1.372 -1.357 RESID 424 (Q): -3.592 -0.447 0.877 0.826 -0.794 0.719 RESID 425 (A): -3.436 0.114 -0.745 -0.260 -0.570 -0.818 RESID 426 (D): -2.077 0.215 -0.788 -0.593 1.588 -0.282 RESID 427 (L): -1.846 0.259 0.079 -0.836 0.283 -0.331 DATA CS_STAT_INFO N RMS: 2.591 ppm Count: 92 Average Difference: -0.195 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 105 Average Difference: -0.031 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 98 Average Difference: 0.081 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 0.930 ppm Count: 99 Average Difference: -0.004 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 1.107 ppm Count: 93 Average Difference: -0.275 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 92 Average Difference: -0.106 +/- 0.595 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 121.563 0.320 RESID 324 (R): HA 4.344 4.344 4.682 -0.338 RESID 324 (R): C 176.887 176.887 175.600 1.287 RESID 324 (R): CA 56.505 56.505 56.947 -0.441 RESID 324 (R): CB 30.734 30.734 30.598 0.136 RESID 324 (R): H 8.373 8.373 8.783 -0.410 RESID 325 (G): N 111.231 111.231 112.691 -1.460 RESID 325 (G): C 174.037 174.037 173.798 0.239 RESID 325 (G): CA 45.228 45.228 44.941 0.287 RESID 325 (G): H 8.683 8.683 8.232 0.451 RESID 326 (S): N 115.541 115.541 117.523 -1.982 RESID 326 (S): HA 4.377 4.377 4.450 -0.073 RESID 326 (S): C 174.454 174.454 175.451 -0.997 RESID 326 (S): CA 58.315 58.315 57.810 0.505 RESID 326 (S): CB 63.902 63.902 64.322 -0.420 RESID 326 (S): H 8.237 8.237 8.267 -0.030 RESID 332 (H): HA 4.580 4.580 4.562 0.018 RESID 332 (H): C 175.292 175.292 174.641 0.651 RESID 332 (H): CA 55.946 55.946 54.415 1.531 RESID 332 (H): CB 30.123 30.123 29.480 0.643 RESID 333 (G): N 110.527 110.527 110.263 0.264 RESID 333 (G): C 174.126 174.126 174.671 -0.545 RESID 333 (G): CA 45.327 45.327 46.020 -0.693 RESID 333 (G): H 8.540 8.540 6.915 1.625 RESID 334 (S): N 115.752 115.752 116.137 -0.385 RESID 334 (S): HA 4.436 4.436 4.249 0.187 RESID 334 (S): C 174.538 174.538 174.675 -0.137 RESID 334 (S): CA 58.486 58.486 58.628 -0.142 RESID 334 (S): CB 63.927 63.927 63.986 -0.059 RESID 334 (S): H 8.356 8.356 7.923 0.433 RESID 335 (N): N 120.410 120.410 121.538 -1.128 RESID 335 (N): HA 4.729 4.729 4.773 -0.044 RESID 335 (N): C 175.116 175.116 174.094 1.022 RESID 335 (N): CA 53.386 53.386 52.996 0.390 RESID 335 (N): CB 38.668 38.668 38.771 -0.103 RESID 335 (N): H 8.575 8.575 8.722 -0.147 RESID 336 (N): N 119.094 119.094 119.041 0.053 RESID 336 (N): HA 4.729 4.729 4.680 0.049 RESID 336 (N): C 175.395 175.395 174.846 0.549 RESID 336 (N): CA 53.385 53.385 53.047 0.338 RESID 336 (N): CB 38.669 38.669 38.941 -0.272 RESID 336 (N): H 8.447 8.447 7.941 0.506 RESID 337 (N): N 118.915 118.915 116.007 2.908 RESID 337 (N): HA 4.534 4.534 4.779 -0.245 RESID 337 (N): C 176.390 176.390 174.808 1.582 RESID 337 (N): CA 53.991 53.991 53.516 0.475 RESID 337 (N): CB 38.621 38.621 39.452 -0.831 RESID 337 (N): H 8.446 8.446 8.794 -0.348 RESID 338 (G): N 108.851 108.851 108.494 0.357 RESID 338 (G): C 175.459 175.459 174.853 0.606 RESID 338 (G): CA 46.752 46.752 44.963 1.789 RESID 338 (G): H 8.454 8.454 7.959 0.495 RESID 339 (S): N 116.218 116.218 116.984 -0.766 RESID 339 (S): HA 4.229 4.229 4.180 0.049 RESID 339 (S): C 175.869 175.869 176.136 -0.267 RESID 339 (S): CA 59.759 59.759 60.325 -0.566 RESID 339 (S): CB 62.973 62.973 62.988 -0.015 RESID 339 (S): H 8.170 8.170 8.568 -0.398 RESID 340 (L): N 121.515 121.515 117.048 4.467 RESID 340 (L): HA 4.002 4.002 4.544 -0.542 RESID 340 (L): C 178.399 178.399 177.999 0.400 RESID 340 (L): CA 57.151 57.151 56.748 0.403 RESID 340 (L): CB 42.076 42.076 41.674 0.402 RESID 340 (L): H 7.790 7.790 7.853 -0.063 RESID 341 (K): N 117.145 117.145 117.572 -0.427 RESID 341 (K): HA 3.808 3.808 4.159 -0.351 RESID 341 (K): C 176.960 176.960 177.731 -0.771 RESID 341 (K): CA 59.192 59.192 58.048 1.144 RESID 341 (K): CB 32.793 32.793 32.373 0.420 RESID 341 (K): H 7.893 7.893 8.032 -0.139 RESID 342 (S): N 110.377 110.377 114.391 -4.014 RESID 342 (S): HA 4.369 4.369 4.265 0.104 RESID 342 (S): C 173.735 173.735 174.990 -1.255 RESID 342 (S): CA 58.141 58.141 60.033 -1.892 RESID 342 (S): CB 63.900 63.900 63.566 0.334 RESID 342 (S): H 7.546 7.546 7.682 -0.136 RESID 343 (A): N 125.662 125.662 126.309 -0.647 RESID 343 (A): HA 4.362 4.362 4.586 -0.224 RESID 343 (A): C 174.051 174.051 175.355 -1.304 RESID 343 (A): CA 50.572 50.572 49.489 1.083 RESID 343 (A): CB 18.134 18.134 18.779 -0.645 RESID 343 (A): H 6.852 6.852 7.550 -0.698 RESID 344 (P): HA 4.238 4.238 4.390 -0.152 RESID 344 (P): C 178.184 178.184 176.532 1.652 RESID 344 (P): CA 63.082 63.082 62.967 0.115 RESID 344 (P): CB 31.604 31.604 31.734 -0.130 RESID 345 (S): N 118.662 118.662 119.260 -0.598 RESID 345 (S): HA 3.825 3.825 4.286 -0.461 RESID 345 (S): C 174.231 174.231 175.381 -1.150 RESID 345 (S): CA 60.892 60.892 59.221 1.671 RESID 345 (S): CB 63.223 63.223 62.983 0.239 RESID 345 (S): H 8.566 8.566 8.470 0.096 RESID 346 (S): N 111.938 111.938 118.603 -6.665 RESID 346 (S): HA 4.383 4.383 4.388 -0.005 RESID 346 (S): C 175.152 175.152 173.015 2.137 RESID 346 (S): CA 58.247 58.247 58.796 -0.549 RESID 346 (S): CB 63.958 63.958 61.763 2.196 RESID 346 (S): H 7.675 7.675 8.060 -0.385 RESID 347 (H): N 122.882 122.882 117.788 5.094 RESID 347 (H): HA 4.850 4.850 4.981 -0.131 RESID 347 (H): C 173.574 173.574 173.977 -0.403 RESID 347 (H): CA 56.075 56.075 54.983 1.092 RESID 347 (H): CB 31.848 31.848 33.346 -1.498 RESID 347 (H): H 7.628 7.628 7.416 0.212 RESID 348 (Y): N 117.921 117.921 119.981 -2.060 RESID 348 (Y): HA 4.989 4.989 4.755 0.234 RESID 348 (Y): C 174.086 174.086 175.222 -1.136 RESID 348 (Y): CA 58.187 58.187 58.123 0.064 RESID 348 (Y): CB 43.834 43.834 41.876 1.958 RESID 348 (Y): H 9.606 9.606 8.548 1.058 RESID 349 (T): N 115.914 115.914 115.308 0.606 RESID 349 (T): HA 5.027 5.027 4.653 0.374 RESID 349 (T): C 172.904 172.904 173.468 -0.564 RESID 349 (T): CA 58.835 58.835 61.398 -2.563 RESID 349 (T): CB 70.587 70.587 69.232 1.355 RESID 349 (T): H 8.974 8.974 8.464 0.510 RESID 350 (L): N 123.392 123.392 127.161 -3.769 RESID 350 (L): HA 4.989 4.989 4.222 0.767 RESID 350 (L): C 176.111 176.111 176.455 -0.344 RESID 350 (L): CA 53.098 53.098 55.989 -2.890 RESID 350 (L): CB 44.870 44.870 42.153 2.717 RESID 350 (L): H 8.249 8.249 8.573 -0.324 RESID 351 (Q): N 122.797 122.797 116.003 6.794 RESID 351 (Q): HA 4.553 4.553 4.600 -0.047 RESID 351 (Q): C 175.435 175.435 174.926 0.509 RESID 351 (Q): CA 55.943 55.943 54.996 0.947 RESID 351 (Q): CB 27.231 27.231 30.578 -3.347 RESID 351 (Q): H 8.915 8.915 8.162 0.753 RESID 352 (L): N 125.239 125.239 120.327 4.912 RESID 352 (L): HA 4.367 4.367 4.981 -0.614 RESID 352 (L): C 177.250 177.250 176.107 1.143 RESID 352 (L): CA 56.101 56.101 54.417 1.684 RESID 352 (L): CB 43.100 43.100 43.444 -0.344 RESID 352 (L): H 8.920 8.920 8.664 0.256 RESID 353 (S): N 106.816 106.816 116.429 -9.613 RESID 353 (S): HA 4.493 4.493 4.913 -0.420 RESID 353 (S): C 171.831 171.831 173.653 -1.822 RESID 353 (S): CA 57.160 57.160 57.816 -0.656 RESID 353 (S): CB 64.360 64.360 66.166 -1.806 RESID 353 (S): H 7.548 7.548 8.291 -0.743 RESID 354 (S): N 113.518 113.518 121.069 -7.551 RESID 354 (S): HA 5.026 5.026 4.647 0.379 RESID 354 (S): C 172.512 172.512 172.348 0.164 RESID 354 (S): CA 57.285 57.285 57.282 0.003 RESID 354 (S): CB 65.347 65.347 66.258 -0.911 RESID 354 (S): H 8.127 8.127 8.364 -0.237 RESID 355 (S): N 114.624 114.624 115.792 -1.168 RESID 355 (S): HA 4.106 4.106 3.995 0.111 RESID 355 (S): C 171.639 171.639 171.533 0.106 RESID 355 (S): CA 57.276 57.276 58.076 -0.800 RESID 355 (S): CB 64.539 64.539 64.361 0.178 RESID 355 (S): H 8.616 8.616 6.468 2.148 RESID 356 (S): N 116.467 116.467 114.933 1.534 RESID 356 (S): HA 4.241 4.241 4.991 -0.750 RESID 356 (S): C 173.820 173.820 172.763 1.057 RESID 356 (S): CA 59.074 59.074 57.508 1.566 RESID 356 (S): CB 63.741 63.741 63.668 0.073 RESID 356 (S): H 8.132 8.132 8.188 -0.056 RESID 357 (N): N 122.206 122.206 118.201 4.005 RESID 357 (N): HA 4.921 4.921 5.005 -0.084 RESID 357 (N): C 172.965 172.965 174.158 -1.193 RESID 357 (N): CA 52.447 52.447 52.794 -0.347 RESID 357 (N): CB 40.925 40.925 39.356 1.569 RESID 357 (N): H 8.511 8.511 8.108 0.403 RESID 358 (Y): N 127.519 127.519 123.530 3.989 RESID 358 (Y): HA 2.972 2.972 4.158 -1.186 RESID 358 (Y): C 176.522 176.522 176.010 0.512 RESID 358 (Y): CA 61.969 61.969 61.956 0.013 RESID 358 (Y): CB 37.711 37.711 38.680 -0.969 RESID 358 (Y): H 8.002 8.002 8.875 -0.873 RESID 359 (D): N 118.658 118.658 118.267 0.391 RESID 359 (D): HA 4.144 4.144 4.420 -0.276 RESID 359 (D): C 179.804 179.804 178.399 1.405 RESID 359 (D): CA 57.503 57.503 57.760 -0.257 RESID 359 (D): CB 40.178 40.178 39.655 0.523 RESID 359 (D): H 8.033 8.033 9.107 -1.074 RESID 360 (N): N 119.802 119.802 116.565 3.237 RESID 360 (N): HA 4.303 4.303 4.709 -0.406 RESID 360 (N): C 177.720 177.720 176.895 0.825 RESID 360 (N): CA 55.450 55.450 54.646 0.804 RESID 360 (N): CB 37.763 37.763 38.348 -0.585 RESID 360 (N): H 8.380 8.380 8.516 -0.136 RESID 361 (L): N 121.625 121.625 122.156 -0.531 RESID 361 (L): HA 4.097 4.097 4.129 -0.032 RESID 361 (L): C 177.738 177.738 177.652 0.086 RESID 361 (L): CA 57.565 57.565 58.436 -0.871 RESID 361 (L): CB 42.728 42.728 41.943 0.785 RESID 361 (L): H 7.243 7.243 8.169 -0.926 RESID 362 (N): N 116.601 116.601 116.736 -0.135 RESID 362 (N): HA 4.145 4.145 4.329 -0.184 RESID 362 (N): C 177.253 177.253 177.569 -0.316 RESID 362 (N): CA 56.527 56.527 56.368 0.159 RESID 362 (N): CB 39.326 39.326 38.334 0.992 RESID 362 (N): H 8.284 8.284 8.032 0.252 RESID 363 (G): N 104.958 104.958 106.956 -1.998 RESID 363 (G): C 176.323 176.323 174.932 1.391 RESID 363 (G): CA 46.839 46.839 46.422 0.417 RESID 363 (G): H 8.334 8.334 7.767 0.567 RESID 364 (W): N 125.066 125.066 122.988 2.078 RESID 364 (W): HA 4.226 4.226 4.686 -0.460 RESID 364 (W): C 176.509 176.509 176.953 -0.444 RESID 364 (W): CA 61.489 61.489 59.426 2.063 RESID 364 (W): CB 27.876 27.876 30.482 -2.606 RESID 364 (W): H 7.833 7.833 7.600 0.233 RESID 365 (A): N 120.030 120.030 122.074 -2.044 RESID 365 (A): HA 2.994 2.994 3.495 -0.501 RESID 365 (A): C 179.186 179.186 179.504 -0.318 RESID 365 (A): CA 55.001 55.001 55.067 -0.066 RESID 365 (A): CB 17.088 17.088 18.066 -0.978 RESID 365 (A): H 7.701 7.701 8.927 -1.226 RESID 366 (K): N 115.064 115.064 116.363 -1.299 RESID 366 (K): HA 4.033 4.033 3.974 0.059 RESID 366 (K): C 180.830 180.830 179.180 1.650 RESID 366 (K): CA 58.991 58.991 58.727 0.264 RESID 366 (K): CB 32.350 32.350 32.079 0.271 RESID 366 (K): H 7.562 7.562 7.633 -0.071 RESID 367 (K): N 123.180 123.180 119.922 3.258 RESID 367 (K): HA 3.907 3.907 4.003 -0.096 RESID 367 (K): C 178.319 178.319 178.618 -0.299 RESID 367 (K): CA 59.044 59.044 58.683 0.361 RESID 367 (K): CB 32.066 32.066 32.118 -0.052 RESID 367 (K): H 8.067 8.067 7.854 0.213 RESID 368 (E): N 114.882 114.882 115.202 -0.320 RESID 368 (E): HA 3.917 3.917 3.919 -0.002 RESID 368 (E): C 174.639 174.639 175.951 -1.312 RESID 368 (E): CA 55.016 55.016 57.473 -2.457 RESID 368 (E): CB 27.677 27.677 29.240 -1.563 RESID 368 (E): H 7.488 7.488 7.389 0.099 RESID 369 (N): N 114.944 114.944 114.269 0.675 RESID 369 (N): HA 4.272 4.272 4.250 0.022 RESID 369 (N): C 174.759 174.759 173.994 0.765 RESID 369 (N): CA 53.704 53.704 53.678 0.026 RESID 369 (N): CB 37.059 37.059 36.069 0.990 RESID 369 (N): H 7.772 7.772 7.516 0.257 RESID 370 (L): N 116.008 116.008 118.579 -2.571 RESID 370 (L): HA 4.120 4.120 3.952 0.168 RESID 370 (L): C 177.056 177.056 176.441 0.615 RESID 370 (L): CA 55.118 55.118 55.816 -0.698 RESID 370 (L): CB 41.917 41.917 40.867 1.050 RESID 370 (L): H 7.463 7.463 7.242 0.221 RESID 371 (K): N 120.012 120.012 124.185 -4.173 RESID 371 (K): HA 4.560 4.560 4.525 0.035 RESID 371 (K): C 176.481 176.481 176.219 0.262 RESID 371 (K): CA 55.329 55.329 55.558 -0.229 RESID 371 (K): CB 34.555 34.555 33.566 0.989 RESID 371 (K): H 8.518 8.518 8.315 0.203 RESID 372 (N): N 117.610 117.610 118.385 -0.775 RESID 372 (N): HA 4.514 4.514 4.369 0.145 RESID 372 (N): C 173.445 173.445 173.765 -0.320 RESID 372 (N): CA 53.437 53.437 54.209 -0.772 RESID 372 (N): CB 37.932 37.932 37.274 0.658 RESID 372 (N): H 8.734 8.734 8.844 -0.110 RESID 373 (Y): N 117.151 117.151 115.000 2.151 RESID 373 (Y): HA 5.395 5.395 5.261 0.134 RESID 373 (Y): C 173.549 173.549 173.895 -0.346 RESID 373 (Y): CA 55.782 55.782 56.218 -0.436 RESID 373 (Y): CB 40.411 40.411 40.241 0.170 RESID 373 (Y): H 7.570 7.570 7.627 -0.057 RESID 374 (V): N 120.887 120.887 122.173 -1.286 RESID 374 (V): HA 4.298 4.298 4.410 -0.112 RESID 374 (V): C 174.289 174.289 174.253 0.036 RESID 374 (V): CA 61.714 61.714 60.914 0.800 RESID 374 (V): CB 36.584 36.584 34.416 2.168 RESID 374 (V): H 9.140 9.140 8.854 0.286 RESID 375 (V): N 126.060 126.060 123.128 2.932 RESID 375 (V): HA 5.415 5.415 4.538 0.877 RESID 375 (V): C 175.803 175.803 175.410 0.393 RESID 375 (V): CA 60.656 60.656 61.141 -0.485 RESID 375 (V): CB 32.736 32.736 32.088 0.648 RESID 375 (V): H 8.600 8.600 8.323 0.277 RESID 376 (Y): N 125.706 125.706 124.340 1.366 RESID 376 (Y): HA 5.422 5.422 5.088 0.334 RESID 376 (Y): C 172.139 172.139 173.671 -1.532 RESID 376 (Y): CA 55.129 55.129 55.685 -0.556 RESID 376 (Y): CB 41.657 41.657 40.222 1.435 RESID 376 (Y): H 9.292 9.292 8.415 0.877 RESID 377 (E): N 122.063 122.063 119.427 2.636 RESID 377 (E): HA 4.714 4.714 3.735 0.979 RESID 377 (E): C 175.011 175.011 175.363 -0.352 RESID 377 (E): CA 55.143 55.143 55.218 -0.075 RESID 377 (E): CB 32.659 32.659 30.002 2.657 RESID 377 (E): H 8.758 8.758 8.699 0.059 RESID 378 (T): N 122.855 122.855 115.582 7.273 RESID 378 (T): HA 4.848 4.848 4.546 0.302 RESID 378 (T): C 173.550 173.550 173.213 0.337 RESID 378 (T): CA 58.732 58.732 60.627 -1.895 RESID 378 (T): CB 70.181 70.181 71.234 -1.053 RESID 378 (T): H 9.160 9.160 7.664 1.496 RESID 379 (T): N 116.629 116.629 113.588 3.041 RESID 379 (T): HA 5.145 5.145 4.635 0.510 RESID 379 (T): C 173.973 173.973 173.461 0.512 RESID 379 (T): CA 60.517 60.517 60.464 0.053 RESID 379 (T): CB 71.582 71.582 70.286 1.296 RESID 379 (T): H 8.677 8.677 8.636 0.041 RESID 380 (R): N 124.546 124.546 122.995 1.551 RESID 380 (R): HA 4.308 4.308 4.506 -0.198 RESID 380 (R): C 176.074 176.074 174.507 1.567 RESID 380 (R): CA 55.510 55.510 57.038 -1.528 RESID 380 (R): CB 32.473 32.473 31.436 1.037 RESID 380 (R): H 9.117 9.117 8.585 0.532 RESID 381 (N): HA 4.306 4.306 4.505 -0.199 RESID 381 (N): C 175.444 175.444 175.346 0.098 RESID 381 (N): CA 54.237 54.237 53.606 0.631 RESID 381 (N): CB 37.213 37.213 37.860 -0.647 RESID 382 (G): N 103.015 103.015 106.521 -3.506 RESID 382 (G): C 173.488 173.488 173.624 -0.136 RESID 382 (G): CA 45.473 45.473 46.182 -0.709 RESID 382 (G): H 8.639 8.639 8.633 0.006 RESID 383 (Q): N 119.903 119.903 118.030 1.873 RESID 383 (Q): HA 5.000 5.000 4.488 0.512 RESID 383 (Q): C 172.730 172.730 173.617 -0.887 RESID 383 (Q): CA 52.691 52.691 52.688 0.004 RESID 383 (Q): CB 30.711 30.711 30.037 0.674 RESID 383 (Q): H 7.697 7.697 7.901 -0.204 RESID 384 (P): HA 4.614 4.614 4.385 0.229 RESID 384 (P): C 175.576 175.576 175.463 0.113 RESID 384 (P): CA 64.002 64.002 62.934 1.068 RESID 384 (P): CB 32.545 32.545 32.068 0.477 RESID 385 (W): N 126.621 126.621 125.389 1.232 RESID 385 (W): HA 4.511 4.511 5.000 -0.489 RESID 385 (W): C 172.096 172.096 173.755 -1.659 RESID 385 (W): CA 56.082 56.082 55.394 0.688 RESID 385 (W): CB 34.174 34.174 32.830 1.344 RESID 385 (W): H 8.063 8.063 8.542 -0.479 RESID 386 (Y): N 124.129 124.129 125.832 -1.703 RESID 386 (Y): HA 5.218 5.218 4.204 1.014 RESID 386 (Y): C 173.544 173.544 173.988 -0.444 RESID 386 (Y): CA 56.769 56.769 57.069 -0.300 RESID 386 (Y): CB 40.433 40.433 36.975 3.458 RESID 386 (Y): H 7.954 7.954 8.126 -0.172 RESID 387 (V): N 121.167 121.167 121.325 -0.158 RESID 387 (V): HA 3.863 3.863 3.951 -0.088 RESID 387 (V): C 172.675 172.675 174.093 -1.418 RESID 387 (V): CA 61.257 61.257 60.260 0.998 RESID 387 (V): CB 34.133 34.133 34.074 0.059 RESID 387 (V): H 8.409 8.409 6.848 1.561 RESID 388 (L): N 127.479 127.479 123.249 4.230 RESID 388 (L): HA 5.423 5.423 4.990 0.433 RESID 388 (L): CA 53.496 53.496 53.159 0.337 RESID 388 (L): CB 44.755 44.755 45.184 -0.429 RESID 388 (L): H 8.200 8.200 8.316 -0.116 RESID 389 (V): N 120.778 120.778 112.501 8.277 RESID 389 (V): HA 5.840 5.840 4.605 1.235 RESID 389 (V): C 174.934 174.934 175.302 -0.368 RESID 389 (V): CA 57.827 57.827 60.822 -2.995 RESID 389 (V): CB 33.693 33.693 34.837 -1.144 RESID 389 (V): H 9.314 9.314 8.588 0.726 RESID 390 (S): N 113.588 113.588 121.259 -7.671 RESID 390 (S): HA 4.850 4.850 4.818 0.032 RESID 390 (S): C 174.691 174.691 175.560 -0.869 RESID 390 (S): CA 58.213 58.213 57.763 0.450 RESID 390 (S): CB 66.007 66.007 61.744 4.263 RESID 390 (S): H 8.803 8.803 8.766 0.037 RESID 391 (G): N 115.161 115.161 113.512 1.649 RESID 391 (G): C 172.208 172.208 172.965 -0.757 RESID 391 (G): CA 44.325 44.325 45.276 -0.951 RESID 391 (G): H 8.436 8.436 7.869 0.567 RESID 392 (V): N 117.033 117.033 120.816 -3.783 RESID 392 (V): HA 4.480 4.480 4.285 0.195 RESID 392 (V): C 174.635 174.635 174.036 0.599 RESID 392 (V): CA 62.203 62.203 60.406 1.797 RESID 392 (V): CB 34.237 34.237 33.812 0.424 RESID 392 (V): H 7.188 7.188 7.831 -0.643 RESID 393 (Y): N 124.867 124.867 124.515 0.352 RESID 393 (Y): HA 4.801 4.801 4.728 0.073 RESID 393 (Y): C 175.550 175.550 176.011 -0.461 RESID 393 (Y): CA 56.285 56.285 57.181 -0.896 RESID 393 (Y): CB 42.543 42.543 38.927 3.616 RESID 393 (Y): H 9.517 9.517 8.382 1.135 RESID 394 (A): N 124.217 124.217 126.804 -2.587 RESID 394 (A): HA 2.771 2.771 4.155 -1.384 RESID 394 (A): C 175.911 175.911 177.160 -1.249 RESID 394 (A): CA 53.257 53.257 54.025 -0.768 RESID 394 (A): CB 19.021 19.021 19.209 -0.188 RESID 394 (A): H 8.984 8.984 8.770 0.214 RESID 395 (S): N 106.325 106.325 109.660 -3.335 RESID 395 (S): HA 4.769 4.769 4.698 0.071 RESID 395 (S): C 173.686 173.686 173.843 -0.157 RESID 395 (S): CA 56.031 56.031 57.644 -1.613 RESID 395 (S): CB 66.773 66.773 65.015 1.758 RESID 395 (S): H 7.251 7.251 7.562 -0.311 RESID 396 (K): N 123.531 123.531 121.815 1.716 RESID 396 (K): HA 2.894 2.894 3.914 -1.020 RESID 396 (K): C 178.040 178.040 177.873 0.167 RESID 396 (K): CA 59.543 59.543 57.995 1.548 RESID 396 (K): CB 31.636 31.636 32.066 -0.430 RESID 396 (K): H 8.742 8.742 8.851 -0.109 RESID 397 (E): N 118.740 118.740 118.197 0.543 RESID 397 (E): HA 3.814 3.814 3.917 -0.103 RESID 397 (E): C 179.136 179.136 178.720 0.416 RESID 397 (E): CA 60.077 60.077 59.328 0.749 RESID 397 (E): CB 28.748 28.748 29.265 -0.516 RESID 397 (E): H 8.529 8.529 8.309 0.220 RESID 398 (E): N 119.987 119.987 118.687 1.300 RESID 398 (E): HA 3.835 3.835 4.153 -0.318 RESID 398 (E): C 178.564 178.564 178.266 0.298 RESID 398 (E): CA 59.362 59.362 58.233 1.129 RESID 398 (E): CB 30.431 30.431 29.602 0.829 RESID 398 (E): H 7.804 7.804 7.572 0.232 RESID 399 (A): N 122.630 122.630 121.364 1.266 RESID 399 (A): HA 2.588 2.588 3.192 -0.604 RESID 399 (A): C 177.764 177.764 178.719 -0.955 RESID 399 (A): CA 54.361 54.361 53.927 0.434 RESID 399 (A): CB 17.665 17.665 17.879 -0.214 RESID 399 (A): H 7.294 7.294 7.386 -0.092 RESID 400 (K): N 115.403 115.403 119.714 -4.311 RESID 400 (K): HA 3.770 3.770 3.885 -0.115 RESID 400 (K): C 180.700 180.700 178.513 2.187 RESID 400 (K): CA 59.542 59.542 59.150 0.392 RESID 400 (K): CB 31.833 31.833 32.134 -0.301 RESID 400 (K): H 8.001 8.001 7.507 0.494 RESID 401 (K): N 119.756 119.756 119.868 -0.112 RESID 401 (K): HA 3.969 3.969 3.978 -0.009 RESID 401 (K): C 178.347 178.347 179.023 -0.676 RESID 401 (K): CA 58.976 58.976 59.064 -0.088 RESID 401 (K): CB 32.298 32.298 32.279 0.019 RESID 401 (K): H 7.788 7.788 7.920 -0.132 RESID 402 (A): N 120.725 120.725 122.627 -1.902 RESID 402 (A): HA 4.143 4.143 3.979 0.164 RESID 402 (A): C 180.118 180.118 179.517 0.601 RESID 402 (A): CA 53.772 53.772 55.100 -1.328 RESID 402 (A): CB 18.469 18.469 17.905 0.564 RESID 402 (A): H 7.334 7.334 7.633 -0.299 RESID 403 (V): N 120.431 120.431 117.826 2.605 RESID 403 (V): HA 3.362 3.362 3.644 -0.282 RESID 403 (V): C 177.205 177.205 177.880 -0.675 RESID 403 (V): CA 66.728 66.728 65.767 0.961 RESID 403 (V): CB 31.733 31.733 31.573 0.160 RESID 403 (V): H 7.480 7.480 7.722 -0.242 RESID 404 (S): N 110.126 110.126 110.521 -0.395 RESID 404 (S): HA 4.143 4.143 4.238 -0.095 RESID 404 (S): C 174.813 174.813 175.334 -0.521 RESID 404 (S): CA 60.751 60.751 60.022 0.729 RESID 404 (S): CB 63.287 63.287 62.970 0.317 RESID 404 (S): H 7.326 7.326 8.325 -0.999 RESID 405 (T): N 110.438 110.438 115.929 -5.491 RESID 405 (T): HA 4.461 4.461 4.332 0.129 RESID 405 (T): C 175.081 175.081 175.011 0.070 RESID 405 (T): CA 61.761 61.761 63.136 -1.375 RESID 405 (T): CB 69.795 69.795 69.891 -0.096 RESID 405 (T): H 7.634 7.634 7.912 -0.278 RESID 406 (L): N 123.244 123.244 123.432 -0.188 RESID 406 (L): HA 4.640 4.640 4.225 0.415 RESID 406 (L): C 174.599 174.599 175.609 -1.010 RESID 406 (L): CA 53.295 53.295 54.506 -1.211 RESID 406 (L): CB 40.709 40.709 41.075 -0.366 RESID 406 (L): H 7.478 7.478 7.485 -0.007 RESID 407 (P): HA 4.493 4.493 4.504 -0.011 RESID 407 (P): C 177.743 177.743 177.291 0.452 RESID 407 (P): CA 63.144 63.144 62.312 0.832 RESID 407 (P): CB 32.921 32.921 32.465 0.456 RESID 408 (A): N 128.809 128.809 122.682 6.127 RESID 408 (A): HA 3.946 3.946 4.060 -0.114 RESID 408 (A): C 180.517 180.517 179.339 1.178 RESID 408 (A): CA 56.505 56.505 55.675 0.830 RESID 408 (A): CB 18.345 18.345 18.081 0.264 RESID 408 (A): H 9.168 9.168 8.614 0.554 RESID 409 (D): N 116.520 116.520 118.402 -1.882 RESID 409 (D): HA 4.462 4.462 4.427 0.035 RESID 409 (D): C 178.081 178.081 177.373 0.708 RESID 409 (D): CA 56.935 56.935 57.060 -0.125 RESID 409 (D): CB 40.359 40.359 40.007 0.352 RESID 409 (D): H 9.359 9.359 8.599 0.760 RESID 410 (V): N 117.452 117.452 116.083 1.369 RESID 410 (V): HA 4.089 4.089 4.118 -0.029 RESID 410 (V): C 178.675 178.675 178.229 0.446 RESID 410 (V): CA 64.875 64.875 64.958 -0.083 RESID 410 (V): CB 31.285 31.285 32.124 -0.839 RESID 410 (V): H 7.355 7.355 7.793 -0.438 RESID 411 (Q): N 119.387 119.387 121.330 -1.943 RESID 411 (Q): HA 3.644 3.644 3.956 -0.312 RESID 411 (Q): C 179.168 179.168 178.204 0.964 RESID 411 (Q): CA 60.712 60.712 58.815 1.897 RESID 411 (Q): CB 28.510 28.510 28.191 0.320 RESID 411 (Q): H 8.271 8.271 8.719 -0.448 RESID 412 (A): N 118.634 118.634 121.069 -2.435 RESID 412 (A): HA 4.265 4.265 4.146 0.119 RESID 412 (A): C 177.949 177.949 178.668 -0.719 RESID 412 (A): CA 53.941 53.941 54.213 -0.272 RESID 412 (A): CB 18.327 18.327 18.241 0.086 RESID 412 (A): H 7.794 7.794 8.856 -1.062 RESID 413 (K): N 115.842 115.842 117.956 -2.114 RESID 413 (K): HA 4.332 4.332 4.227 0.105 RESID 413 (K): C 175.829 175.829 175.935 -0.106 RESID 413 (K): CA 55.370 55.370 55.514 -0.144 RESID 413 (K): CB 31.484 31.484 32.668 -1.184 RESID 413 (K): H 7.398 7.398 7.783 -0.385 RESID 414 (N): N 113.776 113.776 117.438 -3.662 RESID 414 (N): HA 4.536 4.536 4.561 -0.025 RESID 414 (N): C 171.075 171.075 173.610 -2.535 RESID 414 (N): CA 54.063 54.063 53.443 0.620 RESID 414 (N): CB 37.081 37.081 36.853 0.228 RESID 414 (N): H 8.178 8.178 8.305 -0.127 RESID 415 (P): HA 5.002 5.002 4.445 0.557 RESID 415 (P): C 175.682 175.682 175.982 -0.300 RESID 415 (P): CA 63.490 63.490 63.753 -0.263 RESID 415 (P): CB 33.585 33.585 32.250 1.335 RESID 416 (W): N 117.925 117.925 120.562 -2.637 RESID 416 (W): HA 5.017 5.017 4.903 0.114 RESID 416 (W): C 173.607 173.607 174.588 -0.981 RESID 416 (W): CA 53.995 53.995 54.306 -0.311 RESID 416 (W): CB 31.507 31.507 29.895 1.612 RESID 416 (W): H 7.921 7.921 8.107 -0.186 RESID 417 (A): N 123.924 123.924 126.330 -2.406 RESID 417 (A): HA 4.755 4.755 4.124 0.631 RESID 417 (A): C 174.171 174.171 176.774 -2.603 RESID 417 (A): CA 51.637 51.637 52.502 -0.865 RESID 417 (A): CB 19.468 19.468 18.726 0.742 RESID 417 (A): H 8.878 8.878 8.411 0.467 RESID 418 (K): N 129.441 129.441 126.660 2.781 RESID 418 (K): HA 5.021 5.021 4.416 0.605 RESID 418 (K): C 173.451 173.451 173.849 -0.398 RESID 418 (K): CA 52.564 52.564 52.340 0.224 RESID 418 (K): CB 36.983 36.983 32.602 4.381 RESID 418 (K): H 9.235 9.235 8.148 1.087 RESID 419 (P): HA 3.764 3.764 4.210 -0.446 RESID 419 (P): C 178.893 178.893 177.922 0.971 RESID 419 (P): CA 62.895 62.895 63.149 -0.254 RESID 419 (P): CB 32.720 32.720 32.191 0.529 RESID 420 (L): N 126.746 126.746 119.445 7.301 RESID 420 (L): HA 3.803 3.803 4.226 -0.423 RESID 420 (L): C 179.040 179.040 178.444 0.596 RESID 420 (L): CA 57.368 57.368 56.979 0.389 RESID 420 (L): CB 39.941 39.941 41.371 -1.430 RESID 420 (L): H 9.179 9.179 8.556 0.623 RESID 421 (R): N 118.262 118.262 117.831 0.431 RESID 421 (R): HA 4.059 4.059 3.914 0.145 RESID 421 (R): C 178.140 178.140 177.781 0.359 RESID 421 (R): CA 59.093 59.093 58.799 0.294 RESID 421 (R): CB 29.956 29.956 29.575 0.381 RESID 421 (R): H 8.014 8.014 8.264 -0.250 RESID 422 (Q): N 116.539 116.539 117.610 -1.071 RESID 422 (Q): HA 4.210 4.210 4.198 0.012 RESID 422 (Q): C 177.594 177.594 178.121 -0.527 RESID 422 (Q): CA 57.733 57.733 58.303 -0.570 RESID 422 (Q): CB 29.178 29.178 29.352 -0.174 RESID 422 (Q): H 7.258 7.258 7.571 -0.313 RESID 423 (V): N 119.665 119.665 119.924 -0.259 RESID 423 (V): HA 3.548 3.548 3.798 -0.250 RESID 423 (V): C 177.040 177.040 178.282 -1.242 RESID 423 (V): CA 65.447 65.447 65.394 0.053 RESID 423 (V): CB 32.553 32.553 30.360 2.192 RESID 423 (V): H 7.090 7.090 8.099 -1.009 RESID 424 (Q): N 115.032 115.032 116.251 -1.219 RESID 424 (Q): HA 3.565 3.565 3.945 -0.380 RESID 424 (Q): C 177.994 177.994 176.659 1.335 RESID 424 (Q): CA 58.883 58.883 57.616 1.267 RESID 424 (Q): CB 27.060 27.060 27.670 -0.610 RESID 424 (Q): H 8.553 8.553 7.550 1.003 RESID 425 (A): N 120.742 120.742 122.037 -1.295 RESID 425 (A): HA 4.158 4.158 4.019 0.139 RESID 425 (A): C 178.545 178.545 178.753 -0.208 RESID 425 (A): CA 54.275 54.275 54.686 -0.411 RESID 425 (A): CB 18.322 18.322 18.879 -0.557 RESID 425 (A): H 7.366 7.366 8.082 -0.716 RESID 426 (D): N 117.066 117.066 118.219 -1.153 RESID 426 (D): HA 4.708 4.708 4.398 0.310 RESID 426 (D): C 176.876 176.876 176.896 -0.020 RESID 426 (D): CA 55.223 55.223 55.373 -0.150 RESID 426 (D): CB 42.500 42.500 40.513 1.987 RESID 426 (D): H 7.628 7.628 8.037 -0.409 RESID 427 (L): N 119.853 119.853 122.064 -2.211 RESID 427 (L): HA 4.299 4.299 4.271 0.028 RESID 427 (L): C 176.118 176.118 176.211 -0.093 RESID 427 (L): CA 54.986 54.986 55.022 -0.036 RESID 427 (L): CB 42.078 42.078 42.510 -0.432 RESID 427 (L): H 7.242 7.242 7.366 -0.124 N HA C CA CB H RESID 325 (G): -1.460 ----- 0.239 0.287 ----- 0.451 RESID 326 (S): -1.982 -0.073 -0.997 0.505 -0.420 -0.030 RESID 332 (H): ----- 0.018 0.651 1.531 0.643 ----- RESID 333 (G): 0.264 ----- -0.545 -0.693 ----- 1.625 RESID 334 (S): -0.385 0.187 -0.137 -0.142 -0.059 0.433 RESID 335 (N): -1.128 -0.044 1.022 0.390 -0.103 -0.147 RESID 336 (N): 0.053 0.049 0.549 0.338 -0.272 0.506 RESID 337 (N): 2.908 -0.245 1.582 0.475 -0.831 -0.348 RESID 338 (G): 0.357 ----- 0.606 1.789 ----- 0.495 RESID 339 (S): -0.766 0.049 -0.267 -0.566 -0.015 -0.398 RESID 340 (L): 4.467 -0.542 0.400 0.403 0.402 -0.063 RESID 341 (K): -0.427 -0.351 -0.771 1.144 0.420 -0.139 RESID 342 (S): -4.014 0.104 -1.255 -1.892 0.334 -0.136 RESID 343 (A): -0.647 -0.224 -1.304 1.083 -0.645 -0.698 RESID 344 (P): ----- -0.152 1.652 0.115 -0.130 ----- RESID 345 (S): -0.598 -0.461 -1.150 1.671 0.239 0.096 RESID 346 (S): -6.665 -0.005 2.137 -0.549 2.196 -0.385 RESID 347 (H): 5.094 -0.131 -0.403 1.092 -1.498 0.212 RESID 348 (Y): -2.060 0.234 -1.136 0.064 1.958 1.058 RESID 349 (T): 0.606 0.374 -0.564 -2.563 1.355 0.510 RESID 350 (L): -3.769 0.767 -0.344 -2.890 2.717 -0.324 RESID 351 (Q): 6.794 -0.047 0.509 0.947 -3.347 0.753 RESID 352 (L): 4.912 -0.614 1.143 1.684 -0.344 0.256 RESID 353 (S): -9.613 -0.420 -1.822 -0.656 -1.806 -0.743 RESID 354 (S): -7.551 0.379 0.164 0.003 -0.911 -0.237 RESID 355 (S): -1.168 0.111 0.106 -0.800 0.178 2.148 RESID 356 (S): 1.534 -0.750 1.057 1.566 0.073 -0.056 RESID 357 (N): 4.005 -0.084 -1.193 -0.347 1.569 0.403 RESID 358 (Y): 3.989 -1.186 0.512 0.013 -0.969 -0.873 RESID 359 (D): 0.391 -0.276 1.405 -0.257 0.523 -1.074 RESID 360 (N): 3.237 -0.406 0.825 0.804 -0.585 -0.136 RESID 361 (L): -0.531 -0.032 0.086 -0.871 0.785 -0.926 RESID 362 (N): -0.135 -0.184 -0.316 0.159 0.992 0.252 RESID 363 (G): -1.998 ----- 1.391 0.417 ----- 0.567 RESID 364 (W): 2.078 -0.460 -0.444 2.063 -2.606 0.233 RESID 365 (A): -2.044 -0.501 -0.318 -0.066 -0.978 -1.226 RESID 366 (K): -1.299 0.059 1.650 0.264 0.271 -0.071 RESID 367 (K): 3.258 -0.096 -0.299 0.361 -0.052 0.213 RESID 368 (E): -0.320 -0.002 -1.312 -2.457 -1.563 0.099 RESID 369 (N): 0.675 0.022 0.765 0.026 0.990 0.257 RESID 370 (L): -2.571 0.168 0.615 -0.698 1.050 0.221 RESID 371 (K): -4.173 0.035 0.262 -0.229 0.989 0.203 RESID 372 (N): -0.775 0.145 -0.320 -0.772 0.658 -0.110 RESID 373 (Y): 2.151 0.134 -0.346 -0.436 0.170 -0.057 RESID 374 (V): -1.286 -0.112 0.036 0.800 2.168 0.286 RESID 375 (V): 2.932 0.877 0.393 -0.485 0.648 0.277 RESID 376 (Y): 1.366 0.334 -1.532 -0.556 1.435 0.877 RESID 377 (E): 2.636 0.979 -0.352 -0.075 2.657 0.059 RESID 378 (T): 7.273 0.302 0.337 -1.895 -1.053 1.496 RESID 379 (T): 3.041 0.510 0.512 0.053 1.296 0.041 RESID 380 (R): 1.551 -0.198 1.567 -1.528 1.037 0.532 RESID 381 (N): ----- -0.199 0.098 0.631 -0.647 ----- RESID 382 (G): -3.506 ----- -0.136 -0.709 ----- 0.006 RESID 383 (Q): 1.873 0.512 -0.887 0.004 0.674 -0.204 RESID 384 (P): ----- 0.229 0.113 1.068 0.477 ----- RESID 385 (W): 1.232 -0.489 -1.659 0.688 1.344 -0.479 RESID 386 (Y): -1.703 1.014 -0.444 -0.300 3.458 -0.172 RESID 387 (V): -0.158 -0.088 -1.418 0.998 0.059 1.561 RESID 388 (L): 4.230 0.433 ----- 0.337 -0.429 -0.116 RESID 389 (V): 8.277 1.235 -0.368 -2.995 -1.144 0.726 RESID 390 (S): -7.671 0.032 -0.869 0.450 4.263 0.037 RESID 391 (G): 1.649 ----- -0.757 -0.951 ----- 0.567 RESID 392 (V): -3.783 0.195 0.599 1.797 0.424 -0.643 RESID 393 (Y): 0.352 0.073 -0.461 -0.896 3.616 1.135 RESID 394 (A): -2.587 -1.384 -1.249 -0.768 -0.188 0.214 RESID 395 (S): -3.335 0.071 -0.157 -1.613 1.758 -0.311 RESID 396 (K): 1.716 -1.020 0.167 1.548 -0.430 -0.109 RESID 397 (E): 0.543 -0.103 0.416 0.749 -0.516 0.220 RESID 398 (E): 1.300 -0.318 0.298 1.129 0.829 0.232 RESID 399 (A): 1.266 -0.604 -0.955 0.434 -0.214 -0.092 RESID 400 (K): -4.311 -0.115 2.187 0.392 -0.301 0.494 RESID 401 (K): -0.112 -0.009 -0.676 -0.088 0.019 -0.132 RESID 402 (A): -1.902 0.164 0.601 -1.328 0.564 -0.299 RESID 403 (V): 2.605 -0.282 -0.675 0.961 0.160 -0.242 RESID 404 (S): -0.395 -0.095 -0.521 0.729 0.317 -0.999 RESID 405 (T): -5.491 0.129 0.070 -1.375 -0.096 -0.278 RESID 406 (L): -0.188 0.415 -1.010 -1.211 -0.366 -0.007 RESID 407 (P): ----- -0.011 0.452 0.832 0.456 ----- RESID 408 (A): 6.127 -0.114 1.178 0.830 0.264 0.554 RESID 409 (D): -1.882 0.035 0.708 -0.125 0.352 0.760 RESID 410 (V): 1.369 -0.029 0.446 -0.083 -0.839 -0.438 RESID 411 (Q): -1.943 -0.312 0.964 1.897 0.320 -0.448 RESID 412 (A): -2.435 0.119 -0.719 -0.272 0.086 -1.062 RESID 413 (K): -2.114 0.105 -0.106 -0.144 -1.184 -0.385 RESID 414 (N): -3.662 -0.025 -2.535 0.620 0.228 -0.127 RESID 415 (P): ----- 0.557 -0.300 -0.263 1.335 ----- RESID 416 (W): -2.637 0.114 -0.981 -0.311 1.612 -0.186 RESID 417 (A): -2.406 0.631 -2.603 -0.865 0.742 0.467 RESID 418 (K): 2.781 0.605 -0.398 0.224 4.381 1.087 RESID 419 (P): ----- -0.446 0.971 -0.254 0.529 ----- RESID 420 (L): 7.301 -0.423 0.596 0.389 -1.430 0.623 RESID 421 (R): 0.431 0.145 0.359 0.294 0.381 -0.250 RESID 422 (Q): -1.071 0.012 -0.527 -0.570 -0.174 -0.313 RESID 423 (V): -0.259 -0.250 -1.242 0.053 2.192 -1.009 RESID 424 (Q): -1.219 -0.380 1.335 1.267 -0.610 1.003 RESID 425 (A): -1.295 0.139 -0.208 -0.411 -0.557 -0.716 RESID 426 (D): -1.153 0.310 -0.020 -0.150 1.987 -0.409 RESID 427 (L): -2.211 0.028 -0.093 -0.036 -0.432 -0.124 DATA CS_STAT_INFO N RMS: 3.245 ppm Count: 92 Average Difference: 0.085 +/- 3.262 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 105 Average Difference: -0.011 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 0.945 ppm Count: 98 Average Difference: 0.042 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 99 Average Difference: -0.008 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 93 Average Difference: -0.355 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 92 Average Difference: -0.066 +/- 0.616 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 120.961 0.922 RESID 324 (R): HA 4.344 4.344 4.193 0.151 RESID 324 (R): C 176.887 176.887 176.140 0.747 RESID 324 (R): CA 56.505 56.505 56.281 0.224 RESID 324 (R): CB 30.734 30.734 30.601 0.133 RESID 324 (R): H 8.373 8.373 8.231 0.142 RESID 325 (G): N 111.231 111.231 109.751 1.480 RESID 325 (G): C 174.037 174.037 174.265 -0.228 RESID 325 (G): CA 45.228 45.228 44.913 0.315 RESID 325 (G): H 8.683 8.683 8.592 0.091 RESID 326 (S): N 115.541 115.541 114.737 0.804 RESID 326 (S): HA 4.377 4.377 4.304 0.073 RESID 326 (S): C 174.454 174.454 173.745 0.709 RESID 326 (S): CA 58.315 58.315 59.064 -0.749 RESID 326 (S): CB 63.902 63.902 64.035 -0.133 RESID 326 (S): H 8.237 8.237 7.816 0.421 RESID 332 (H): HA 4.580 4.580 4.298 0.282 RESID 332 (H): C 175.292 175.292 175.582 -0.290 RESID 332 (H): CA 55.946 55.946 56.162 -0.216 RESID 332 (H): CB 30.123 30.123 28.716 1.407 RESID 333 (G): N 110.527 110.527 112.860 -2.333 RESID 333 (G): C 174.126 174.126 174.186 -0.060 RESID 333 (G): CA 45.327 45.327 44.759 0.568 RESID 333 (G): H 8.540 8.540 8.318 0.222 RESID 334 (S): N 115.752 115.752 114.437 1.315 RESID 334 (S): HA 4.436 4.436 3.572 0.864 RESID 334 (S): C 174.538 174.538 173.798 0.740 RESID 334 (S): CA 58.486 58.486 60.270 -1.784 RESID 334 (S): CB 63.927 63.927 61.301 2.626 RESID 334 (S): H 8.356 8.356 6.968 1.388 RESID 335 (N): N 120.410 120.410 121.587 -1.177 RESID 335 (N): HA 4.729 4.729 4.644 0.085 RESID 335 (N): C 175.116 175.116 174.012 1.104 RESID 335 (N): CA 53.386 53.386 53.600 -0.214 RESID 335 (N): CB 38.668 38.668 39.526 -0.859 RESID 335 (N): H 8.575 8.575 8.111 0.464 RESID 336 (N): N 119.094 119.094 117.285 1.809 RESID 336 (N): HA 4.729 4.729 4.810 -0.081 RESID 336 (N): C 175.395 175.395 173.252 2.143 RESID 336 (N): CA 53.385 53.385 52.857 0.528 RESID 336 (N): CB 38.669 38.669 39.896 -1.227 RESID 336 (N): H 8.447 8.447 8.385 0.062 RESID 337 (N): N 118.915 118.915 119.568 -0.653 RESID 337 (N): HA 4.534 4.534 4.885 -0.351 RESID 337 (N): C 176.390 176.390 173.773 2.617 RESID 337 (N): CA 53.991 53.991 53.280 0.711 RESID 337 (N): CB 38.621 38.621 39.566 -0.945 RESID 337 (N): H 8.446 8.446 8.680 -0.234 RESID 338 (G): N 108.851 108.851 109.408 -0.557 RESID 338 (G): C 175.459 175.459 175.195 0.264 RESID 338 (G): CA 46.752 46.752 45.704 1.048 RESID 338 (G): H 8.454 8.454 8.112 0.342 RESID 339 (S): N 116.218 116.218 115.642 0.576 RESID 339 (S): HA 4.229 4.229 4.520 -0.291 RESID 339 (S): C 175.869 175.869 175.387 0.482 RESID 339 (S): CA 59.759 59.759 59.334 0.425 RESID 339 (S): CB 62.973 62.973 62.694 0.279 RESID 339 (S): H 8.170 8.170 8.151 0.019 RESID 340 (L): N 121.515 121.515 120.916 0.599 RESID 340 (L): HA 4.002 4.002 4.252 -0.250 RESID 340 (L): C 178.399 178.399 178.244 0.155 RESID 340 (L): CA 57.151 57.151 56.812 0.339 RESID 340 (L): CB 42.076 42.076 42.016 0.060 RESID 340 (L): H 7.790 7.790 7.719 0.071 RESID 341 (K): N 117.145 117.145 115.790 1.355 RESID 341 (K): HA 3.808 3.808 4.077 -0.269 RESID 341 (K): C 176.960 176.960 177.315 -0.355 RESID 341 (K): CA 59.192 59.192 58.061 1.131 RESID 341 (K): CB 32.793 32.793 32.004 0.789 RESID 341 (K): H 7.893 7.893 7.893 0.000 RESID 342 (S): N 110.377 110.377 113.397 -3.020 RESID 342 (S): HA 4.369 4.369 4.376 -0.007 RESID 342 (S): C 173.735 173.735 174.291 -0.556 RESID 342 (S): CA 58.141 58.141 57.919 0.222 RESID 342 (S): CB 63.900 63.900 63.260 0.640 RESID 342 (S): H 7.546 7.546 7.750 -0.204 RESID 343 (A): N 125.662 125.662 124.694 0.968 RESID 343 (A): HA 4.362 4.362 4.539 -0.177 RESID 343 (A): C 174.051 174.051 175.523 -1.472 RESID 343 (A): CA 50.572 50.572 49.594 0.978 RESID 343 (A): CB 18.134 18.134 18.832 -0.698 RESID 343 (A): H 6.852 6.852 7.324 -0.472 RESID 344 (P): HA 4.238 4.238 4.397 -0.159 RESID 344 (P): C 178.184 178.184 176.446 1.738 RESID 344 (P): CA 63.082 63.082 62.577 0.505 RESID 344 (P): CB 31.604 31.604 30.952 0.652 RESID 345 (S): N 118.662 118.662 120.812 -2.150 RESID 345 (S): HA 3.825 3.825 4.138 -0.313 RESID 345 (S): C 174.231 174.231 175.716 -1.485 RESID 345 (S): CA 60.892 60.892 59.006 1.886 RESID 345 (S): CB 63.223 63.223 62.911 0.312 RESID 345 (S): H 8.566 8.566 8.140 0.426 RESID 346 (S): N 111.938 111.938 115.782 -3.844 RESID 346 (S): HA 4.383 4.383 4.198 0.185 RESID 346 (S): C 175.152 175.152 174.636 0.516 RESID 346 (S): CA 58.247 58.247 60.277 -2.030 RESID 346 (S): CB 63.958 63.958 62.815 1.143 RESID 346 (S): H 7.675 7.675 7.905 -0.230 RESID 347 (H): N 122.882 122.882 120.834 2.048 RESID 347 (H): HA 4.850 4.850 4.634 0.216 RESID 347 (H): C 173.574 173.574 174.007 -0.433 RESID 347 (H): CA 56.075 56.075 55.777 0.298 RESID 347 (H): CB 31.848 31.848 30.563 1.285 RESID 347 (H): H 7.628 7.628 7.076 0.552 RESID 348 (Y): N 117.921 117.921 121.404 -3.483 RESID 348 (Y): HA 4.989 4.989 4.787 0.202 RESID 348 (Y): C 174.086 174.086 174.263 -0.177 RESID 348 (Y): CA 58.187 58.187 57.669 0.518 RESID 348 (Y): CB 43.834 43.834 41.774 2.060 RESID 348 (Y): H 9.606 9.606 8.610 0.996 RESID 349 (T): N 115.914 115.914 118.041 -2.127 RESID 349 (T): HA 5.027 5.027 4.780 0.247 RESID 349 (T): C 172.904 172.904 173.693 -0.789 RESID 349 (T): CA 58.835 58.835 60.505 -1.670 RESID 349 (T): CB 70.587 70.587 69.443 1.144 RESID 349 (T): H 8.974 8.974 8.698 0.276 RESID 350 (L): N 123.392 123.392 126.958 -3.566 RESID 350 (L): HA 4.989 4.989 4.267 0.722 RESID 350 (L): C 176.111 176.111 176.427 -0.316 RESID 350 (L): CA 53.098 53.098 55.617 -2.519 RESID 350 (L): CB 44.870 44.870 42.642 2.228 RESID 350 (L): H 8.249 8.249 8.660 -0.411 RESID 351 (Q): N 122.797 122.797 113.467 9.330 RESID 351 (Q): HA 4.553 4.553 4.816 -0.263 RESID 351 (Q): C 175.435 175.435 175.159 0.276 RESID 351 (Q): CA 55.943 55.943 54.923 1.020 RESID 351 (Q): CB 27.231 27.231 31.224 -3.993 RESID 351 (Q): H 8.915 8.915 8.099 0.816 RESID 352 (L): N 125.239 125.239 116.662 8.577 RESID 352 (L): HA 4.367 4.367 4.984 -0.617 RESID 352 (L): C 177.250 177.250 176.371 0.879 RESID 352 (L): CA 56.101 56.101 54.468 1.633 RESID 352 (L): CB 43.100 43.100 42.563 0.537 RESID 352 (L): H 8.920 8.920 8.619 0.301 RESID 353 (S): N 106.816 106.816 116.242 -9.426 RESID 353 (S): HA 4.493 4.493 4.818 -0.325 RESID 353 (S): C 171.831 171.831 173.308 -1.477 RESID 353 (S): CA 57.160 57.160 58.154 -0.994 RESID 353 (S): CB 64.360 64.360 64.665 -0.305 RESID 353 (S): H 7.548 7.548 8.397 -0.849 RESID 354 (S): N 113.518 113.518 121.790 -8.272 RESID 354 (S): HA 5.026 5.026 4.413 0.613 RESID 354 (S): C 172.512 172.512 171.890 0.622 RESID 354 (S): CA 57.285 57.285 57.311 -0.026 RESID 354 (S): CB 65.347 65.347 66.352 -1.005 RESID 354 (S): H 8.127 8.127 8.471 -0.344 RESID 355 (S): N 114.624 114.624 115.921 -1.297 RESID 355 (S): HA 4.106 4.106 4.026 0.080 RESID 355 (S): C 171.639 171.639 171.661 -0.022 RESID 355 (S): CA 57.276 57.276 57.602 -0.326 RESID 355 (S): CB 64.539 64.539 64.417 0.122 RESID 355 (S): H 8.616 8.616 6.727 1.889 RESID 356 (S): N 116.467 116.467 115.581 0.886 RESID 356 (S): HA 4.241 4.241 4.988 -0.747 RESID 356 (S): C 173.820 173.820 172.770 1.050 RESID 356 (S): CA 59.074 59.074 57.659 1.415 RESID 356 (S): CB 63.741 63.741 63.573 0.168 RESID 356 (S): H 8.132 8.132 8.366 -0.234 RESID 357 (N): N 122.206 122.206 118.561 3.645 RESID 357 (N): HA 4.921 4.921 5.030 -0.109 RESID 357 (N): C 172.965 172.965 173.994 -1.029 RESID 357 (N): CA 52.447 52.447 53.375 -0.928 RESID 357 (N): CB 40.925 40.925 40.792 0.133 RESID 357 (N): H 8.511 8.511 8.338 0.173 RESID 358 (Y): N 127.519 127.519 126.092 1.427 RESID 358 (Y): HA 2.972 2.972 4.168 -1.196 RESID 358 (Y): C 176.522 176.522 176.039 0.483 RESID 358 (Y): CA 61.969 61.969 61.514 0.455 RESID 358 (Y): CB 37.711 37.711 38.448 -0.737 RESID 358 (Y): H 8.002 8.002 8.724 -0.722 RESID 359 (D): N 118.658 118.658 117.937 0.721 RESID 359 (D): HA 4.144 4.144 4.459 -0.315 RESID 359 (D): C 179.804 179.804 178.147 1.657 RESID 359 (D): CA 57.503 57.503 57.886 -0.383 RESID 359 (D): CB 40.178 40.178 40.141 0.037 RESID 359 (D): H 8.033 8.033 9.050 -1.017 RESID 360 (N): N 119.802 119.802 116.465 3.337 RESID 360 (N): HA 4.303 4.303 4.734 -0.431 RESID 360 (N): C 177.720 177.720 176.741 0.979 RESID 360 (N): CA 55.450 55.450 54.593 0.857 RESID 360 (N): CB 37.763 37.763 38.206 -0.443 RESID 360 (N): H 8.380 8.380 8.375 0.005 RESID 361 (L): N 121.625 121.625 122.526 -0.901 RESID 361 (L): HA 4.097 4.097 4.216 -0.119 RESID 361 (L): C 177.738 177.738 177.684 0.054 RESID 361 (L): CA 57.565 57.565 58.796 -1.231 RESID 361 (L): CB 42.728 42.728 41.921 0.807 RESID 361 (L): H 7.243 7.243 8.321 -1.078 RESID 362 (N): N 116.601 116.601 116.530 0.071 RESID 362 (N): HA 4.145 4.145 4.326 -0.181 RESID 362 (N): C 177.253 177.253 178.118 -0.865 RESID 362 (N): CA 56.527 56.527 56.127 0.400 RESID 362 (N): CB 39.326 39.326 37.454 1.872 RESID 362 (N): H 8.284 8.284 7.783 0.501 RESID 363 (G): N 104.958 104.958 107.117 -2.159 RESID 363 (G): C 176.323 176.323 174.593 1.730 RESID 363 (G): CA 46.839 46.839 46.418 0.421 RESID 363 (G): H 8.334 8.334 7.944 0.390 RESID 364 (W): N 125.066 125.066 122.569 2.497 RESID 364 (W): HA 4.226 4.226 4.571 -0.345 RESID 364 (W): C 176.509 176.509 176.703 -0.194 RESID 364 (W): CA 61.489 61.489 59.317 2.172 RESID 364 (W): CB 27.876 27.876 30.644 -2.768 RESID 364 (W): H 7.833 7.833 7.639 0.194 RESID 365 (A): N 120.030 120.030 122.465 -2.435 RESID 365 (A): HA 2.994 2.994 3.348 -0.354 RESID 365 (A): C 179.186 179.186 179.192 -0.006 RESID 365 (A): CA 55.001 55.001 55.333 -0.332 RESID 365 (A): CB 17.088 17.088 17.957 -0.869 RESID 365 (A): H 7.701 7.701 9.080 -1.379 RESID 366 (K): N 115.064 115.064 116.171 -1.107 RESID 366 (K): HA 4.033 4.033 3.913 0.120 RESID 366 (K): C 180.830 180.830 178.909 1.921 RESID 366 (K): CA 58.991 58.991 58.760 0.231 RESID 366 (K): CB 32.350 32.350 32.276 0.074 RESID 366 (K): H 7.562 7.562 7.668 -0.106 RESID 367 (K): N 123.180 123.180 120.337 2.843 RESID 367 (K): HA 3.907 3.907 3.983 -0.076 RESID 367 (K): C 178.319 178.319 178.448 -0.129 RESID 367 (K): CA 59.044 59.044 58.798 0.246 RESID 367 (K): CB 32.066 32.066 32.274 -0.208 RESID 367 (K): H 8.067 8.067 7.723 0.344 RESID 368 (E): N 114.882 114.882 115.279 -0.397 RESID 368 (E): HA 3.917 3.917 4.065 -0.148 RESID 368 (E): C 174.639 174.639 175.286 -0.647 RESID 368 (E): CA 55.016 55.016 56.396 -1.380 RESID 368 (E): CB 27.677 27.677 29.198 -1.521 RESID 368 (E): H 7.488 7.488 7.479 0.009 RESID 369 (N): N 114.944 114.944 113.882 1.062 RESID 369 (N): HA 4.272 4.272 4.275 -0.003 RESID 369 (N): C 174.759 174.759 174.331 0.428 RESID 369 (N): CA 53.704 53.704 53.318 0.386 RESID 369 (N): CB 37.059 37.059 36.354 0.705 RESID 369 (N): H 7.772 7.772 7.159 0.613 RESID 370 (L): N 116.008 116.008 118.879 -2.871 RESID 370 (L): HA 4.120 4.120 4.041 0.079 RESID 370 (L): C 177.056 177.056 176.825 0.231 RESID 370 (L): CA 55.118 55.118 55.457 -0.339 RESID 370 (L): CB 41.917 41.917 40.887 1.030 RESID 370 (L): H 7.463 7.463 7.322 0.141 RESID 371 (K): N 120.012 120.012 124.054 -4.042 RESID 371 (K): HA 4.560 4.560 4.485 0.075 RESID 371 (K): C 176.481 176.481 176.488 -0.007 RESID 371 (K): CA 55.329 55.329 55.797 -0.468 RESID 371 (K): CB 34.555 34.555 33.535 1.020 RESID 371 (K): H 8.518 8.518 8.193 0.325 RESID 372 (N): N 117.610 117.610 118.394 -0.784 RESID 372 (N): HA 4.514 4.514 4.411 0.103 RESID 372 (N): C 173.445 173.445 173.341 0.104 RESID 372 (N): CA 53.437 53.437 54.108 -0.671 RESID 372 (N): CB 37.932 37.932 38.308 -0.376 RESID 372 (N): H 8.734 8.734 8.843 -0.109 RESID 373 (Y): N 117.151 117.151 116.349 0.802 RESID 373 (Y): HA 5.395 5.395 5.526 -0.131 RESID 373 (Y): C 173.549 173.549 173.916 -0.367 RESID 373 (Y): CA 55.782 55.782 55.626 0.156 RESID 373 (Y): CB 40.411 40.411 40.676 -0.265 RESID 373 (Y): H 7.570 7.570 7.420 0.150 RESID 374 (V): N 120.887 120.887 119.101 1.786 RESID 374 (V): HA 4.298 4.298 4.418 -0.120 RESID 374 (V): C 174.289 174.289 175.369 -1.080 RESID 374 (V): CA 61.714 61.714 61.348 0.366 RESID 374 (V): CB 36.584 36.584 33.616 2.968 RESID 374 (V): H 9.140 9.140 8.723 0.417 RESID 375 (V): N 126.060 126.060 126.356 -0.296 RESID 375 (V): HA 5.415 5.415 4.289 1.126 RESID 375 (V): C 175.803 175.803 176.295 -0.492 RESID 375 (V): CA 60.656 60.656 62.700 -2.044 RESID 375 (V): CB 32.736 32.736 31.041 1.695 RESID 375 (V): H 8.600 8.600 8.460 0.140 RESID 376 (Y): N 125.706 125.706 126.236 -0.530 RESID 376 (Y): HA 5.422 5.422 5.114 0.308 RESID 376 (Y): C 172.139 172.139 173.290 -1.151 RESID 376 (Y): CA 55.129 55.129 55.765 -0.636 RESID 376 (Y): CB 41.657 41.657 40.309 1.348 RESID 376 (Y): H 9.292 9.292 8.503 0.789 RESID 377 (E): N 122.063 122.063 119.536 2.527 RESID 377 (E): HA 4.714 4.714 3.576 1.138 RESID 377 (E): C 175.011 175.011 175.308 -0.297 RESID 377 (E): CA 55.143 55.143 55.399 -0.256 RESID 377 (E): CB 32.659 32.659 31.187 1.472 RESID 377 (E): H 8.758 8.758 8.460 0.298 RESID 378 (T): N 122.855 122.855 114.512 8.343 RESID 378 (T): HA 4.848 4.848 4.535 0.313 RESID 378 (T): C 173.550 173.550 172.547 1.003 RESID 378 (T): CA 58.732 58.732 60.801 -2.069 RESID 378 (T): CB 70.181 70.181 69.899 0.282 RESID 378 (T): H 9.160 9.160 7.557 1.603 RESID 379 (T): N 116.629 116.629 112.971 3.658 RESID 379 (T): HA 5.145 5.145 4.643 0.502 RESID 379 (T): C 173.973 173.973 173.411 0.562 RESID 379 (T): CA 60.517 60.517 60.443 0.074 RESID 379 (T): CB 71.582 71.582 70.470 1.112 RESID 379 (T): H 8.677 8.677 8.400 0.277 RESID 380 (R): N 124.546 124.546 125.932 -1.386 RESID 380 (R): HA 4.308 4.308 4.541 -0.233 RESID 380 (R): C 176.074 176.074 174.468 1.606 RESID 380 (R): CA 55.510 55.510 56.695 -1.185 RESID 380 (R): CB 32.473 32.473 31.689 0.783 RESID 380 (R): H 9.117 9.117 8.510 0.607 RESID 381 (N): HA 4.306 4.306 4.534 -0.228 RESID 381 (N): C 175.444 175.444 175.953 -0.509 RESID 381 (N): CA 54.237 54.237 53.518 0.719 RESID 381 (N): CB 37.213 37.213 37.557 -0.344 RESID 382 (G): N 103.015 103.015 104.621 -1.606 RESID 382 (G): C 173.488 173.488 173.453 0.035 RESID 382 (G): CA 45.473 45.473 45.283 0.190 RESID 382 (G): H 8.639 8.639 8.442 0.197 RESID 383 (Q): N 119.903 119.903 118.523 1.380 RESID 383 (Q): HA 5.000 5.000 4.535 0.465 RESID 383 (Q): C 172.730 172.730 173.557 -0.827 RESID 383 (Q): CA 52.691 52.691 52.745 -0.054 RESID 383 (Q): CB 30.711 30.711 29.820 0.891 RESID 383 (Q): H 7.697 7.697 7.887 -0.190 RESID 384 (P): HA 4.614 4.614 4.523 0.091 RESID 384 (P): C 175.576 175.576 175.483 0.093 RESID 384 (P): CA 64.002 64.002 62.931 1.071 RESID 384 (P): CB 32.545 32.545 32.034 0.511 RESID 385 (W): N 126.621 126.621 123.344 3.277 RESID 385 (W): HA 4.511 4.511 4.782 -0.271 RESID 385 (W): C 172.096 172.096 173.108 -1.012 RESID 385 (W): CA 56.082 56.082 56.415 -0.333 RESID 385 (W): CB 34.174 34.174 32.491 1.683 RESID 385 (W): H 8.063 8.063 7.757 0.306 RESID 386 (Y): N 124.129 124.129 122.810 1.319 RESID 386 (Y): HA 5.218 5.218 4.344 0.874 RESID 386 (Y): C 173.544 173.544 173.985 -0.441 RESID 386 (Y): CA 56.769 56.769 56.812 -0.043 RESID 386 (Y): CB 40.433 40.433 37.107 3.326 RESID 386 (Y): H 7.954 7.954 7.628 0.326 RESID 387 (V): N 121.167 121.167 121.596 -0.429 RESID 387 (V): HA 3.863 3.863 4.350 -0.487 RESID 387 (V): C 172.675 172.675 174.448 -1.773 RESID 387 (V): CA 61.257 61.257 60.402 0.855 RESID 387 (V): CB 34.133 34.133 33.954 0.179 RESID 387 (V): H 8.409 8.409 7.176 1.233 RESID 388 (L): N 127.479 127.479 123.163 4.316 RESID 388 (L): HA 5.423 5.423 4.928 0.495 RESID 388 (L): CA 53.496 53.496 53.438 0.058 RESID 388 (L): CB 44.755 44.755 45.139 -0.384 RESID 388 (L): H 8.200 8.200 8.487 -0.287 RESID 389 (V): N 120.778 120.778 114.087 6.691 RESID 389 (V): HA 5.840 5.840 4.607 1.233 RESID 389 (V): C 174.934 174.934 174.587 0.347 RESID 389 (V): CA 57.827 57.827 60.386 -2.559 RESID 389 (V): CB 33.693 33.693 34.614 -0.921 RESID 389 (V): H 9.314 9.314 8.483 0.831 RESID 390 (S): N 113.588 113.588 121.691 -8.103 RESID 390 (S): HA 4.850 4.850 5.088 -0.238 RESID 390 (S): C 174.691 174.691 175.587 -0.896 RESID 390 (S): CA 58.213 58.213 57.829 0.384 RESID 390 (S): CB 66.007 66.007 63.502 2.505 RESID 390 (S): H 8.803 8.803 8.643 0.160 RESID 391 (G): N 115.161 115.161 114.772 0.389 RESID 391 (G): C 172.208 172.208 173.158 -0.950 RESID 391 (G): CA 44.325 44.325 45.361 -1.036 RESID 391 (G): H 8.436 8.436 8.309 0.127 RESID 392 (V): N 117.033 117.033 121.115 -4.082 RESID 392 (V): HA 4.480 4.480 4.078 0.402 RESID 392 (V): C 174.635 174.635 174.242 0.393 RESID 392 (V): CA 62.203 62.203 61.797 0.406 RESID 392 (V): CB 34.237 34.237 33.731 0.506 RESID 392 (V): H 7.188 7.188 7.711 -0.523 RESID 393 (Y): N 124.867 124.867 124.656 0.211 RESID 393 (Y): HA 4.801 4.801 4.629 0.172 RESID 393 (Y): C 175.550 175.550 176.086 -0.536 RESID 393 (Y): CA 56.285 56.285 57.279 -0.994 RESID 393 (Y): CB 42.543 42.543 39.000 3.543 RESID 393 (Y): H 9.517 9.517 8.411 1.106 RESID 394 (A): N 124.217 124.217 127.013 -2.796 RESID 394 (A): HA 2.771 2.771 3.756 -0.985 RESID 394 (A): C 175.911 175.911 177.303 -1.392 RESID 394 (A): CA 53.257 53.257 54.444 -1.187 RESID 394 (A): CB 19.021 19.021 18.622 0.399 RESID 394 (A): H 8.984 8.984 8.724 0.260 RESID 395 (S): N 106.325 106.325 111.138 -4.813 RESID 395 (S): HA 4.769 4.769 4.642 0.127 RESID 395 (S): C 173.686 173.686 174.879 -1.193 RESID 395 (S): CA 56.031 56.031 57.291 -1.260 RESID 395 (S): CB 66.773 66.773 65.555 1.218 RESID 395 (S): H 7.251 7.251 7.722 -0.471 RESID 396 (K): N 123.531 123.531 120.735 2.796 RESID 396 (K): HA 2.894 2.894 3.997 -1.103 RESID 396 (K): C 178.040 178.040 176.993 1.047 RESID 396 (K): CA 59.543 59.543 57.663 1.880 RESID 396 (K): CB 31.636 31.636 31.750 -0.114 RESID 396 (K): H 8.742 8.742 8.673 0.069 RESID 397 (E): N 118.740 118.740 120.277 -1.537 RESID 397 (E): HA 3.814 3.814 4.076 -0.262 RESID 397 (E): C 179.136 179.136 178.726 0.410 RESID 397 (E): CA 60.077 60.077 58.689 1.388 RESID 397 (E): CB 28.748 28.748 29.331 -0.583 RESID 397 (E): H 8.529 8.529 7.469 1.060 RESID 398 (E): N 119.987 119.987 120.906 -0.919 RESID 398 (E): HA 3.835 3.835 4.025 -0.190 RESID 398 (E): C 178.564 178.564 178.415 0.149 RESID 398 (E): CA 59.362 59.362 58.864 0.498 RESID 398 (E): CB 30.431 30.431 29.240 1.191 RESID 398 (E): H 7.804 7.804 8.468 -0.664 RESID 399 (A): N 122.630 122.630 121.109 1.521 RESID 399 (A): HA 2.588 2.588 3.171 -0.583 RESID 399 (A): C 177.764 177.764 179.313 -1.549 RESID 399 (A): CA 54.361 54.361 54.494 -0.133 RESID 399 (A): CB 17.665 17.665 18.090 -0.424 RESID 399 (A): H 7.294 7.294 7.440 -0.146 RESID 400 (K): N 115.403 115.403 117.820 -2.417 RESID 400 (K): HA 3.770 3.770 3.969 -0.199 RESID 400 (K): C 180.700 180.700 178.639 2.061 RESID 400 (K): CA 59.542 59.542 58.740 0.802 RESID 400 (K): CB 31.833 31.833 32.182 -0.349 RESID 400 (K): H 8.001 8.001 7.826 0.175 RESID 401 (K): N 119.756 119.756 118.481 1.275 RESID 401 (K): HA 3.969 3.969 4.196 -0.227 RESID 401 (K): C 178.347 178.347 178.012 0.335 RESID 401 (K): CA 58.976 58.976 57.878 1.098 RESID 401 (K): CB 32.298 32.298 32.693 -0.395 RESID 401 (K): H 7.788 7.788 7.383 0.405 RESID 402 (A): N 120.725 120.725 123.233 -2.508 RESID 402 (A): HA 4.143 4.143 4.033 0.110 RESID 402 (A): C 180.118 180.118 179.453 0.665 RESID 402 (A): CA 53.772 53.772 54.940 -1.168 RESID 402 (A): CB 18.469 18.469 17.593 0.876 RESID 402 (A): H 7.334 7.334 7.451 -0.117 RESID 403 (V): N 120.431 120.431 118.467 1.964 RESID 403 (V): HA 3.362 3.362 3.719 -0.357 RESID 403 (V): C 177.205 177.205 177.296 -0.091 RESID 403 (V): CA 66.728 66.728 65.207 1.521 RESID 403 (V): CB 31.733 31.733 30.982 0.751 RESID 403 (V): H 7.480 7.480 7.616 -0.136 RESID 404 (S): N 110.126 110.126 114.087 -3.961 RESID 404 (S): HA 4.143 4.143 4.212 -0.069 RESID 404 (S): C 174.813 174.813 175.822 -1.009 RESID 404 (S): CA 60.751 60.751 61.427 -0.676 RESID 404 (S): CB 63.287 63.287 63.088 0.199 RESID 404 (S): H 7.326 7.326 7.750 -0.424 RESID 405 (T): N 110.438 110.438 113.987 -3.549 RESID 405 (T): HA 4.461 4.461 4.073 0.388 RESID 405 (T): C 175.081 175.081 175.607 -0.526 RESID 405 (T): CA 61.761 61.761 63.618 -1.857 RESID 405 (T): CB 69.795 69.795 68.950 0.845 RESID 405 (T): H 7.634 7.634 7.724 -0.090 RESID 406 (L): N 123.244 123.244 122.549 0.695 RESID 406 (L): HA 4.640 4.640 4.201 0.439 RESID 406 (L): C 174.599 174.599 175.581 -0.982 RESID 406 (L): CA 53.295 53.295 53.782 -0.487 RESID 406 (L): CB 40.709 40.709 41.320 -0.611 RESID 406 (L): H 7.478 7.478 7.503 -0.025 RESID 407 (P): HA 4.493 4.493 4.501 -0.008 RESID 407 (P): C 177.743 177.743 177.260 0.483 RESID 407 (P): CA 63.144 63.144 62.413 0.731 RESID 407 (P): CB 32.921 32.921 32.505 0.416 RESID 408 (A): N 128.809 128.809 122.585 6.224 RESID 408 (A): HA 3.946 3.946 4.078 -0.132 RESID 408 (A): C 180.517 180.517 179.277 1.240 RESID 408 (A): CA 56.505 56.505 55.572 0.933 RESID 408 (A): CB 18.345 18.345 18.156 0.189 RESID 408 (A): H 9.168 9.168 8.554 0.614 RESID 409 (D): N 116.520 116.520 119.221 -2.701 RESID 409 (D): HA 4.462 4.462 4.360 0.102 RESID 409 (D): C 178.081 178.081 177.159 0.922 RESID 409 (D): CA 56.935 56.935 57.296 -0.361 RESID 409 (D): CB 40.359 40.359 40.017 0.341 RESID 409 (D): H 9.359 9.359 8.812 0.547 RESID 410 (V): N 117.452 117.452 116.345 1.107 RESID 410 (V): HA 4.089 4.089 4.061 0.028 RESID 410 (V): C 178.675 178.675 177.661 1.014 RESID 410 (V): CA 64.875 64.875 65.177 -0.302 RESID 410 (V): CB 31.285 31.285 32.200 -0.916 RESID 410 (V): H 7.355 7.355 7.684 -0.329 RESID 411 (Q): N 119.387 119.387 120.736 -1.349 RESID 411 (Q): HA 3.644 3.644 3.958 -0.314 RESID 411 (Q): C 179.168 179.168 178.180 0.988 RESID 411 (Q): CA 60.712 60.712 58.863 1.849 RESID 411 (Q): CB 28.510 28.510 28.562 -0.052 RESID 411 (Q): H 8.271 8.271 8.358 -0.087 RESID 412 (A): N 118.634 118.634 121.809 -3.175 RESID 412 (A): HA 4.265 4.265 4.241 0.024 RESID 412 (A): C 177.949 177.949 178.432 -0.483 RESID 412 (A): CA 53.941 53.941 53.781 0.160 RESID 412 (A): CB 18.327 18.327 18.328 -0.001 RESID 412 (A): H 7.794 7.794 8.437 -0.643 RESID 413 (K): N 115.842 115.842 118.642 -2.800 RESID 413 (K): HA 4.332 4.332 4.245 0.087 RESID 413 (K): C 175.829 175.829 176.043 -0.214 RESID 413 (K): CA 55.370 55.370 55.043 0.327 RESID 413 (K): CB 31.484 31.484 32.624 -1.140 RESID 413 (K): H 7.398 7.398 7.715 -0.317 RESID 414 (N): N 113.776 113.776 117.473 -3.697 RESID 414 (N): HA 4.536 4.536 4.480 0.056 RESID 414 (N): C 171.075 171.075 173.364 -2.289 RESID 414 (N): CA 54.063 54.063 53.132 0.931 RESID 414 (N): CB 37.081 37.081 37.332 -0.251 RESID 414 (N): H 8.178 8.178 7.889 0.289 RESID 415 (P): HA 5.002 5.002 4.822 0.180 RESID 415 (P): C 175.682 175.682 176.651 -0.969 RESID 415 (P): CA 63.490 63.490 63.472 0.018 RESID 415 (P): CB 33.585 33.585 32.081 1.504 RESID 416 (W): N 117.925 117.925 122.809 -4.884 RESID 416 (W): HA 5.017 5.017 4.972 0.045 RESID 416 (W): C 173.607 173.607 174.171 -0.564 RESID 416 (W): CA 53.995 53.995 54.879 -0.884 RESID 416 (W): CB 31.507 31.507 30.161 1.346 RESID 416 (W): H 7.921 7.921 8.740 -0.819 RESID 417 (A): N 123.924 123.924 125.348 -1.424 RESID 417 (A): HA 4.755 4.755 4.104 0.651 RESID 417 (A): C 174.171 174.171 176.668 -2.497 RESID 417 (A): CA 51.637 51.637 52.580 -0.943 RESID 417 (A): CB 19.468 19.468 19.595 -0.127 RESID 417 (A): H 8.878 8.878 8.245 0.633 RESID 418 (K): N 129.441 129.441 120.401 9.040 RESID 418 (K): HA 5.021 5.021 4.564 0.458 RESID 418 (K): C 173.451 173.451 174.095 -0.644 RESID 418 (K): CA 52.564 52.564 53.558 -0.994 RESID 418 (K): CB 36.983 36.983 32.841 4.142 RESID 418 (K): H 9.235 9.235 8.292 0.943 RESID 419 (P): HA 3.764 3.764 4.139 -0.375 RESID 419 (P): C 178.893 178.893 177.122 1.771 RESID 419 (P): CA 62.895 62.895 63.082 -0.187 RESID 419 (P): CB 32.720 32.720 32.368 0.352 RESID 420 (L): N 126.746 126.746 123.188 3.558 RESID 420 (L): HA 3.803 3.803 4.210 -0.407 RESID 420 (L): C 179.040 179.040 178.380 0.660 RESID 420 (L): CA 57.368 57.368 56.242 1.126 RESID 420 (L): CB 39.941 39.941 42.024 -2.083 RESID 420 (L): H 9.179 9.179 8.507 0.672 RESID 421 (R): N 118.262 118.262 117.218 1.044 RESID 421 (R): HA 4.059 4.059 3.988 0.071 RESID 421 (R): C 178.140 178.140 176.331 1.809 RESID 421 (R): CA 59.093 59.093 58.326 0.767 RESID 421 (R): CB 29.956 29.956 29.524 0.432 RESID 421 (R): H 8.014 8.014 8.332 -0.318 RESID 422 (Q): N 116.539 116.539 116.447 0.092 RESID 422 (Q): HA 4.210 4.210 4.346 -0.136 RESID 422 (Q): C 177.594 177.594 177.873 -0.279 RESID 422 (Q): CA 57.733 57.733 57.669 0.064 RESID 422 (Q): CB 29.178 29.178 30.245 -1.067 RESID 422 (Q): H 7.258 7.258 7.401 -0.143 RESID 423 (V): N 119.665 119.665 121.072 -1.407 RESID 423 (V): HA 3.548 3.548 3.769 -0.221 RESID 423 (V): C 177.040 177.040 178.094 -1.054 RESID 423 (V): CA 65.447 65.447 66.046 -0.599 RESID 423 (V): CB 32.553 32.553 31.070 1.483 RESID 423 (V): H 7.090 7.090 8.070 -0.980 RESID 424 (Q): N 115.032 115.032 117.938 -2.906 RESID 424 (Q): HA 3.565 3.565 3.924 -0.359 RESID 424 (Q): C 177.994 177.994 176.772 1.222 RESID 424 (Q): CA 58.883 58.883 58.160 0.723 RESID 424 (Q): CB 27.060 27.060 27.897 -0.837 RESID 424 (Q): H 8.553 8.553 7.722 0.831 RESID 425 (A): N 120.742 120.742 123.964 -3.222 RESID 425 (A): HA 4.158 4.158 4.034 0.124 RESID 425 (A): C 178.545 178.545 178.644 -0.099 RESID 425 (A): CA 54.275 54.275 54.827 -0.552 RESID 425 (A): CB 18.322 18.322 18.986 -0.664 RESID 425 (A): H 7.366 7.366 8.013 -0.647 RESID 426 (D): N 117.066 117.066 117.802 -0.736 RESID 426 (D): HA 4.708 4.708 4.417 0.291 RESID 426 (D): C 176.876 176.876 177.344 -0.468 RESID 426 (D): CA 55.223 55.223 55.099 0.124 RESID 426 (D): CB 42.500 42.500 40.105 2.396 RESID 426 (D): H 7.628 7.628 7.867 -0.239 RESID 427 (L): N 119.853 119.853 123.402 -3.549 RESID 427 (L): HA 4.299 4.299 4.149 0.150 RESID 427 (L): C 176.118 176.118 176.258 -0.140 RESID 427 (L): CA 54.986 54.986 55.476 -0.490 RESID 427 (L): CB 42.078 42.078 42.539 -0.461 RESID 427 (L): H 7.242 7.242 7.646 -0.404 N HA C CA CB H RESID 325 (G): 1.480 ----- -0.228 0.315 ----- 0.091 RESID 326 (S): 0.804 0.073 0.709 -0.749 -0.133 0.421 RESID 332 (H): ----- 0.282 -0.290 -0.216 1.407 ----- RESID 333 (G): -2.333 ----- -0.060 0.568 ----- 0.222 RESID 334 (S): 1.315 0.864 0.740 -1.784 2.626 1.388 RESID 335 (N): -1.177 0.085 1.104 -0.214 -0.859 0.464 RESID 336 (N): 1.809 -0.081 2.143 0.528 -1.227 0.062 RESID 337 (N): -0.653 -0.351 2.617 0.711 -0.945 -0.234 RESID 338 (G): -0.557 ----- 0.264 1.048 ----- 0.342 RESID 339 (S): 0.576 -0.291 0.482 0.425 0.279 0.019 RESID 340 (L): 0.599 -0.250 0.155 0.339 0.060 0.071 RESID 341 (K): 1.355 -0.269 -0.355 1.131 0.789 0.000 RESID 342 (S): -3.020 -0.007 -0.556 0.222 0.640 -0.204 RESID 343 (A): 0.968 -0.177 -1.472 0.978 -0.698 -0.472 RESID 344 (P): ----- -0.159 1.738 0.505 0.652 ----- RESID 345 (S): -2.150 -0.313 -1.485 1.886 0.312 0.426 RESID 346 (S): -3.844 0.185 0.516 -2.030 1.143 -0.230 RESID 347 (H): 2.048 0.216 -0.433 0.298 1.285 0.552 RESID 348 (Y): -3.483 0.202 -0.177 0.518 2.060 0.996 RESID 349 (T): -2.127 0.247 -0.789 -1.670 1.144 0.276 RESID 350 (L): -3.566 0.722 -0.316 -2.519 2.228 -0.411 RESID 351 (Q): 9.330 -0.263 0.276 1.020 -3.993 0.816 RESID 352 (L): 8.577 -0.617 0.879 1.633 0.537 0.301 RESID 353 (S): -9.426 -0.325 -1.477 -0.994 -0.305 -0.849 RESID 354 (S): -8.272 0.613 0.622 -0.026 -1.005 -0.344 RESID 355 (S): -1.297 0.080 -0.022 -0.326 0.122 1.889 RESID 356 (S): 0.886 -0.747 1.050 1.415 0.168 -0.234 RESID 357 (N): 3.645 -0.109 -1.029 -0.928 0.133 0.173 RESID 358 (Y): 1.427 -1.196 0.483 0.455 -0.737 -0.722 RESID 359 (D): 0.721 -0.315 1.657 -0.383 0.037 -1.017 RESID 360 (N): 3.337 -0.431 0.979 0.857 -0.443 0.005 RESID 361 (L): -0.901 -0.119 0.054 -1.231 0.807 -1.078 RESID 362 (N): 0.071 -0.181 -0.865 0.400 1.872 0.501 RESID 363 (G): -2.159 ----- 1.730 0.421 ----- 0.390 RESID 364 (W): 2.497 -0.345 -0.194 2.172 -2.768 0.194 RESID 365 (A): -2.435 -0.354 -0.006 -0.332 -0.869 -1.379 RESID 366 (K): -1.107 0.120 1.921 0.231 0.074 -0.106 RESID 367 (K): 2.843 -0.076 -0.129 0.246 -0.208 0.344 RESID 368 (E): -0.397 -0.148 -0.647 -1.380 -1.521 0.009 RESID 369 (N): 1.062 -0.003 0.428 0.386 0.705 0.613 RESID 370 (L): -2.871 0.079 0.231 -0.339 1.030 0.141 RESID 371 (K): -4.042 0.075 -0.007 -0.468 1.020 0.325 RESID 372 (N): -0.784 0.103 0.104 -0.671 -0.376 -0.109 RESID 373 (Y): 0.802 -0.131 -0.367 0.156 -0.265 0.150 RESID 374 (V): 1.786 -0.120 -1.080 0.366 2.968 0.417 RESID 375 (V): -0.296 1.126 -0.492 -2.044 1.695 0.140 RESID 376 (Y): -0.530 0.308 -1.151 -0.636 1.348 0.789 RESID 377 (E): 2.527 1.138 -0.297 -0.256 1.472 0.298 RESID 378 (T): 8.343 0.313 1.003 -2.069 0.282 1.603 RESID 379 (T): 3.658 0.502 0.562 0.074 1.112 0.277 RESID 380 (R): -1.386 -0.233 1.606 -1.185 0.783 0.607 RESID 381 (N): ----- -0.228 -0.509 0.719 -0.344 ----- RESID 382 (G): -1.606 ----- 0.035 0.190 ----- 0.197 RESID 383 (Q): 1.380 0.465 -0.827 -0.054 0.891 -0.190 RESID 384 (P): ----- 0.091 0.093 1.071 0.511 ----- RESID 385 (W): 3.277 -0.271 -1.012 -0.333 1.683 0.306 RESID 386 (Y): 1.319 0.874 -0.441 -0.043 3.326 0.326 RESID 387 (V): -0.429 -0.487 -1.773 0.855 0.179 1.233 RESID 388 (L): 4.316 0.495 ----- 0.058 -0.384 -0.287 RESID 389 (V): 6.691 1.233 0.347 -2.559 -0.921 0.831 RESID 390 (S): -8.103 -0.238 -0.896 0.384 2.505 0.160 RESID 391 (G): 0.389 ----- -0.950 -1.036 ----- 0.127 RESID 392 (V): -4.082 0.402 0.393 0.406 0.506 -0.523 RESID 393 (Y): 0.211 0.172 -0.536 -0.994 3.543 1.106 RESID 394 (A): -2.796 -0.985 -1.392 -1.187 0.399 0.260 RESID 395 (S): -4.813 0.127 -1.193 -1.260 1.218 -0.471 RESID 396 (K): 2.796 -1.103 1.047 1.880 -0.114 0.069 RESID 397 (E): -1.537 -0.262 0.410 1.388 -0.583 1.060 RESID 398 (E): -0.919 -0.190 0.149 0.498 1.191 -0.664 RESID 399 (A): 1.521 -0.583 -1.549 -0.133 -0.424 -0.146 RESID 400 (K): -2.417 -0.199 2.061 0.802 -0.349 0.175 RESID 401 (K): 1.275 -0.227 0.335 1.098 -0.395 0.405 RESID 402 (A): -2.508 0.110 0.665 -1.168 0.876 -0.117 RESID 403 (V): 1.964 -0.357 -0.091 1.521 0.751 -0.136 RESID 404 (S): -3.961 -0.069 -1.009 -0.676 0.199 -0.424 RESID 405 (T): -3.549 0.388 -0.526 -1.857 0.845 -0.090 RESID 406 (L): 0.695 0.439 -0.982 -0.487 -0.611 -0.025 RESID 407 (P): ----- -0.008 0.483 0.731 0.416 ----- RESID 408 (A): 6.224 -0.132 1.240 0.933 0.189 0.614 RESID 409 (D): -2.701 0.102 0.922 -0.361 0.341 0.547 RESID 410 (V): 1.107 0.028 1.014 -0.302 -0.916 -0.329 RESID 411 (Q): -1.349 -0.314 0.988 1.849 -0.052 -0.087 RESID 412 (A): -3.175 0.024 -0.483 0.160 -0.001 -0.643 RESID 413 (K): -2.800 0.087 -0.214 0.327 -1.140 -0.317 RESID 414 (N): -3.697 0.056 -2.289 0.931 -0.251 0.289 RESID 415 (P): ----- 0.180 -0.969 0.018 1.504 ----- RESID 416 (W): -4.884 0.045 -0.564 -0.884 1.346 -0.819 RESID 417 (A): -1.424 0.651 -2.497 -0.943 -0.127 0.633 RESID 418 (K): 9.040 0.458 -0.644 -0.994 4.142 0.943 RESID 419 (P): ----- -0.375 1.771 -0.187 0.352 ----- RESID 420 (L): 3.558 -0.407 0.660 1.126 -2.083 0.672 RESID 421 (R): 1.044 0.071 1.809 0.767 0.432 -0.318 RESID 422 (Q): 0.092 -0.136 -0.279 0.064 -1.067 -0.143 RESID 423 (V): -1.407 -0.221 -1.054 -0.599 1.483 -0.980 RESID 424 (Q): -2.906 -0.359 1.222 0.723 -0.837 0.831 RESID 425 (A): -3.222 0.124 -0.099 -0.552 -0.664 -0.647 RESID 426 (D): -0.736 0.291 -0.468 0.124 2.396 -0.239 RESID 427 (L): -3.549 0.150 -0.140 -0.490 -0.461 -0.404 DATA CS_STAT_INFO N RMS: 3.407 ppm Count: 92 Average Difference: 0.186 +/- 3.420 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 105 Average Difference: -0.018 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 98 Average Difference: -0.032 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 99 Average Difference: 0.014 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.318 ppm Count: 93 Average Difference: -0.366 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 92 Average Difference: -0.118 +/- 0.582 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 124.035 -2.152 RESID 324 (R): HA 4.344 4.344 4.324 0.020 RESID 324 (R): C 176.887 176.887 176.633 0.254 RESID 324 (R): CA 56.505 56.505 56.156 0.349 RESID 324 (R): CB 30.734 30.734 28.407 2.327 RESID 324 (R): H 8.373 8.373 8.490 -0.117 RESID 325 (G): N 111.231 111.231 109.139 2.092 RESID 325 (G): C 174.037 174.037 174.027 0.010 RESID 325 (G): CA 45.228 45.228 44.854 0.374 RESID 325 (G): H 8.683 8.683 8.285 0.398 RESID 326 (S): N 115.541 115.541 114.183 1.358 RESID 326 (S): HA 4.377 4.377 4.292 0.085 RESID 326 (S): C 174.454 174.454 175.075 -0.621 RESID 326 (S): CA 58.315 58.315 58.352 -0.037 RESID 326 (S): CB 63.902 63.902 63.091 0.811 RESID 326 (S): H 8.237 8.237 8.088 0.149 RESID 332 (H): HA 4.580 4.580 4.377 0.203 RESID 332 (H): C 175.292 175.292 175.299 -0.007 RESID 332 (H): CA 55.946 55.946 53.270 2.676 RESID 332 (H): CB 30.123 30.123 26.851 3.272 RESID 333 (G): N 110.527 110.527 109.819 0.708 RESID 333 (G): C 174.126 174.126 174.744 -0.618 RESID 333 (G): CA 45.327 45.327 45.392 -0.065 RESID 333 (G): H 8.540 8.540 7.920 0.620 RESID 334 (S): N 115.752 115.752 120.340 -4.588 RESID 334 (S): HA 4.436 4.436 4.343 0.093 RESID 334 (S): C 174.538 174.538 174.253 0.285 RESID 334 (S): CA 58.486 58.486 57.339 1.147 RESID 334 (S): CB 63.927 63.927 62.133 1.794 RESID 334 (S): H 8.356 8.356 7.968 0.388 RESID 335 (N): N 120.410 120.410 124.692 -4.282 RESID 335 (N): HA 4.729 4.729 4.524 0.205 RESID 335 (N): C 175.116 175.116 175.317 -0.201 RESID 335 (N): CA 53.386 53.386 52.418 0.968 RESID 335 (N): CB 38.668 38.668 39.116 -0.448 RESID 335 (N): H 8.575 8.575 7.997 0.578 RESID 336 (N): N 119.094 119.094 118.187 0.907 RESID 336 (N): HA 4.729 4.729 4.322 0.407 RESID 336 (N): C 175.395 175.395 174.958 0.437 RESID 336 (N): CA 53.385 53.385 54.687 -1.302 RESID 336 (N): CB 38.669 38.669 37.873 0.796 RESID 336 (N): H 8.447 8.447 8.663 -0.216 RESID 337 (N): N 118.915 118.915 118.181 0.734 RESID 337 (N): HA 4.534 4.534 4.446 0.088 RESID 337 (N): C 176.390 176.390 173.980 2.410 RESID 337 (N): CA 53.991 53.991 54.103 -0.112 RESID 337 (N): CB 38.621 38.621 36.452 2.169 RESID 337 (N): H 8.446 8.446 8.590 -0.144 RESID 338 (G): N 108.851 108.851 104.867 3.984 RESID 338 (G): C 175.459 175.459 174.722 0.737 RESID 338 (G): CA 46.752 46.752 45.269 1.483 RESID 338 (G): H 8.454 8.454 7.966 0.488 RESID 339 (S): N 116.218 116.218 116.536 -0.318 RESID 339 (S): HA 4.229 4.229 4.287 -0.058 RESID 339 (S): C 175.869 175.869 175.289 0.580 RESID 339 (S): CA 59.759 59.759 60.525 -0.766 RESID 339 (S): CB 62.973 62.973 62.970 0.003 RESID 339 (S): H 8.170 8.170 8.401 -0.231 RESID 340 (L): N 121.515 121.515 121.073 0.442 RESID 340 (L): HA 4.002 4.002 4.313 -0.311 RESID 340 (L): C 178.399 178.399 178.875 -0.476 RESID 340 (L): CA 57.151 57.151 56.381 0.770 RESID 340 (L): CB 42.076 42.076 41.307 0.769 RESID 340 (L): H 7.790 7.790 7.961 -0.171 RESID 341 (K): N 117.145 117.145 120.349 -3.204 RESID 341 (K): HA 3.808 3.808 4.108 -0.300 RESID 341 (K): C 176.960 176.960 179.303 -2.343 RESID 341 (K): CA 59.192 59.192 58.109 1.083 RESID 341 (K): CB 32.793 32.793 31.834 0.959 RESID 341 (K): H 7.893 7.893 7.432 0.461 RESID 342 (S): N 110.377 110.377 116.119 -5.742 RESID 342 (S): HA 4.369 4.369 4.383 -0.014 RESID 342 (S): C 173.735 173.735 173.506 0.229 RESID 342 (S): CA 58.141 58.141 56.877 1.264 RESID 342 (S): CB 63.900 63.900 61.718 2.182 RESID 342 (S): H 7.546 7.546 7.983 -0.437 RESID 343 (A): N 125.662 125.662 124.707 0.955 RESID 343 (A): HA 4.362 4.362 4.479 -0.117 RESID 343 (A): C 174.051 174.051 175.561 -1.510 RESID 343 (A): CA 50.572 50.572 49.750 0.822 RESID 343 (A): CB 18.134 18.134 19.123 -0.989 RESID 343 (A): H 6.852 6.852 7.609 -0.757 RESID 344 (P): HA 4.238 4.238 4.372 -0.134 RESID 344 (P): C 178.184 178.184 176.398 1.786 RESID 344 (P): CA 63.082 63.082 63.108 -0.026 RESID 344 (P): CB 31.604 31.604 30.543 1.061 RESID 345 (S): N 118.662 118.662 118.877 -0.215 RESID 345 (S): HA 3.825 3.825 4.242 -0.417 RESID 345 (S): C 174.231 174.231 175.038 -0.807 RESID 345 (S): CA 60.892 60.892 58.178 2.714 RESID 345 (S): CB 63.223 63.223 63.012 0.211 RESID 345 (S): H 8.566 8.566 8.100 0.466 RESID 346 (S): N 111.938 111.938 115.728 -3.790 RESID 346 (S): HA 4.383 4.383 4.310 0.073 RESID 346 (S): C 175.152 175.152 174.483 0.669 RESID 346 (S): CA 58.247 58.247 59.778 -1.531 RESID 346 (S): CB 63.958 63.958 63.136 0.822 RESID 346 (S): H 7.675 7.675 7.882 -0.207 RESID 347 (H): N 122.882 122.882 119.752 3.130 RESID 347 (H): HA 4.850 4.850 4.875 -0.025 RESID 347 (H): C 173.574 173.574 174.773 -1.199 RESID 347 (H): CA 56.075 56.075 55.445 0.630 RESID 347 (H): CB 31.848 31.848 30.649 1.199 RESID 347 (H): H 7.628 7.628 7.217 0.411 RESID 348 (Y): N 117.921 117.921 122.666 -4.745 RESID 348 (Y): HA 4.989 4.989 4.624 0.365 RESID 348 (Y): C 174.086 174.086 174.608 -0.522 RESID 348 (Y): CA 58.187 58.187 58.101 0.086 RESID 348 (Y): CB 43.834 43.834 41.804 2.030 RESID 348 (Y): H 9.606 9.606 8.417 1.189 RESID 349 (T): N 115.914 115.914 115.478 0.436 RESID 349 (T): HA 5.027 5.027 4.786 0.241 RESID 349 (T): C 172.904 172.904 173.934 -1.030 RESID 349 (T): CA 58.835 58.835 61.854 -3.019 RESID 349 (T): CB 70.587 70.587 70.251 0.336 RESID 349 (T): H 8.974 8.974 8.371 0.603 RESID 350 (L): N 123.392 123.392 126.023 -2.631 RESID 350 (L): HA 4.989 4.989 4.254 0.735 RESID 350 (L): C 176.111 176.111 176.884 -0.773 RESID 350 (L): CA 53.098 53.098 56.201 -3.103 RESID 350 (L): CB 44.870 44.870 42.275 2.595 RESID 350 (L): H 8.249 8.249 8.767 -0.518 RESID 351 (Q): N 122.797 122.797 115.397 7.400 RESID 351 (Q): HA 4.553 4.553 4.667 -0.114 RESID 351 (Q): C 175.435 175.435 175.533 -0.098 RESID 351 (Q): CA 55.943 55.943 54.921 1.022 RESID 351 (Q): CB 27.231 27.231 31.779 -4.548 RESID 351 (Q): H 8.915 8.915 8.244 0.671 RESID 352 (L): N 125.239 125.239 124.882 0.357 RESID 352 (L): HA 4.367 4.367 4.502 -0.135 RESID 352 (L): C 177.250 177.250 176.709 0.541 RESID 352 (L): CA 56.101 56.101 57.104 -1.003 RESID 352 (L): CB 43.100 43.100 42.870 0.230 RESID 352 (L): H 8.920 8.920 8.808 0.112 RESID 353 (S): N 106.816 106.816 108.369 -1.553 RESID 353 (S): HA 4.493 4.493 4.461 0.032 RESID 353 (S): C 171.831 171.831 172.351 -0.520 RESID 353 (S): CA 57.160 57.160 57.664 -0.504 RESID 353 (S): CB 64.360 64.360 63.914 0.446 RESID 353 (S): H 7.548 7.548 8.217 -0.669 RESID 354 (S): N 113.518 113.518 115.116 -1.598 RESID 354 (S): HA 5.026 5.026 4.318 0.708 RESID 354 (S): C 172.512 172.512 171.838 0.674 RESID 354 (S): CA 57.285 57.285 57.190 0.095 RESID 354 (S): CB 65.347 65.347 65.052 0.295 RESID 354 (S): H 8.127 8.127 8.195 -0.068 RESID 355 (S): N 114.624 114.624 113.761 0.863 RESID 355 (S): HA 4.106 4.106 4.417 -0.311 RESID 355 (S): C 171.639 171.639 172.201 -0.562 RESID 355 (S): CA 57.276 57.276 57.258 0.018 RESID 355 (S): CB 64.539 64.539 64.619 -0.080 RESID 355 (S): H 8.616 8.616 6.493 2.123 RESID 356 (S): N 116.467 116.467 115.076 1.391 RESID 356 (S): HA 4.241 4.241 4.894 -0.653 RESID 356 (S): C 173.820 173.820 172.991 0.829 RESID 356 (S): CA 59.074 59.074 58.358 0.716 RESID 356 (S): CB 63.741 63.741 63.355 0.386 RESID 356 (S): H 8.132 8.132 8.416 -0.284 RESID 357 (N): N 122.206 122.206 119.458 2.748 RESID 357 (N): HA 4.921 4.921 5.103 -0.182 RESID 357 (N): C 172.965 172.965 173.968 -1.003 RESID 357 (N): CA 52.447 52.447 53.039 -0.592 RESID 357 (N): CB 40.925 40.925 40.502 0.423 RESID 357 (N): H 8.511 8.511 8.173 0.338 RESID 358 (Y): N 127.519 127.519 125.005 2.514 RESID 358 (Y): HA 2.972 2.972 3.950 -0.978 RESID 358 (Y): C 176.522 176.522 176.604 -0.082 RESID 358 (Y): CA 61.969 61.969 62.416 -0.447 RESID 358 (Y): CB 37.711 37.711 38.535 -0.824 RESID 358 (Y): H 8.002 8.002 8.809 -0.807 RESID 359 (D): N 118.658 118.658 119.566 -0.908 RESID 359 (D): HA 4.144 4.144 4.335 -0.192 RESID 359 (D): C 179.804 179.804 178.272 1.532 RESID 359 (D): CA 57.503 57.503 58.422 -0.919 RESID 359 (D): CB 40.178 40.178 40.082 0.096 RESID 359 (D): H 8.033 8.033 9.017 -0.984 RESID 360 (N): N 119.802 119.802 117.818 1.984 RESID 360 (N): HA 4.303 4.303 4.480 -0.177 RESID 360 (N): C 177.720 177.720 177.471 0.249 RESID 360 (N): CA 55.450 55.450 55.325 0.125 RESID 360 (N): CB 37.763 37.763 38.114 -0.351 RESID 360 (N): H 8.380 8.380 8.413 -0.033 RESID 361 (L): N 121.625 121.625 121.766 -0.141 RESID 361 (L): HA 4.097 4.097 4.144 -0.047 RESID 361 (L): C 177.738 177.738 177.670 0.068 RESID 361 (L): CA 57.565 57.565 57.700 -0.135 RESID 361 (L): CB 42.728 42.728 41.855 0.873 RESID 361 (L): H 7.243 7.243 7.660 -0.417 RESID 362 (N): N 116.601 116.601 117.024 -0.423 RESID 362 (N): HA 4.145 4.145 4.100 0.045 RESID 362 (N): C 177.253 177.253 177.338 -0.085 RESID 362 (N): CA 56.527 56.527 56.462 0.064 RESID 362 (N): CB 39.326 39.326 38.220 1.106 RESID 362 (N): H 8.284 8.284 8.441 -0.157 RESID 363 (G): N 104.958 104.958 107.304 -2.346 RESID 363 (G): C 176.323 176.323 175.589 0.734 RESID 363 (G): CA 46.839 46.839 47.068 -0.229 RESID 363 (G): H 8.334 8.334 7.825 0.509 RESID 364 (W): N 125.066 125.066 124.448 0.618 RESID 364 (W): HA 4.226 4.226 4.250 -0.024 RESID 364 (W): C 176.509 176.509 177.945 -1.436 RESID 364 (W): CA 61.489 61.489 60.624 0.865 RESID 364 (W): CB 27.876 27.876 29.329 -1.453 RESID 364 (W): H 7.833 7.833 7.776 0.057 RESID 365 (A): N 120.030 120.030 121.026 -0.996 RESID 365 (A): HA 2.994 2.994 3.205 -0.211 RESID 365 (A): C 179.186 179.186 179.444 -0.258 RESID 365 (A): CA 55.001 55.001 55.166 -0.165 RESID 365 (A): CB 17.088 17.088 17.770 -0.682 RESID 365 (A): H 7.701 7.701 8.210 -0.509 RESID 366 (K): N 115.064 115.064 116.440 -1.376 RESID 366 (K): HA 4.033 4.033 3.903 0.130 RESID 366 (K): C 180.830 180.830 179.130 1.700 RESID 366 (K): CA 58.991 58.991 58.942 0.049 RESID 366 (K): CB 32.350 32.350 32.396 -0.046 RESID 366 (K): H 7.562 7.562 7.851 -0.289 RESID 367 (K): N 123.180 123.180 120.486 2.694 RESID 367 (K): HA 3.907 3.907 4.030 -0.123 RESID 367 (K): C 178.319 178.319 178.528 -0.209 RESID 367 (K): CA 59.044 59.044 58.880 0.164 RESID 367 (K): CB 32.066 32.066 32.455 -0.389 RESID 367 (K): H 8.067 8.067 7.556 0.511 RESID 368 (E): N 114.882 114.882 116.791 -1.909 RESID 368 (E): HA 3.917 3.917 3.943 -0.026 RESID 368 (E): C 174.639 174.639 176.120 -1.481 RESID 368 (E): CA 55.016 55.016 56.983 -1.967 RESID 368 (E): CB 27.677 27.677 29.020 -1.343 RESID 368 (E): H 7.488 7.488 7.837 -0.349 RESID 369 (N): N 114.944 114.944 115.646 -0.702 RESID 369 (N): HA 4.272 4.272 4.278 -0.006 RESID 369 (N): C 174.759 174.759 174.112 0.647 RESID 369 (N): CA 53.704 53.704 53.446 0.258 RESID 369 (N): CB 37.059 37.059 37.080 -0.021 RESID 369 (N): H 7.772 7.772 7.340 0.432 RESID 370 (L): N 116.008 116.008 119.285 -3.277 RESID 370 (L): HA 4.120 4.120 3.997 0.123 RESID 370 (L): C 177.056 177.056 176.486 0.570 RESID 370 (L): CA 55.118 55.118 55.611 -0.493 RESID 370 (L): CB 41.917 41.917 40.545 1.372 RESID 370 (L): H 7.463 7.463 7.266 0.197 RESID 371 (K): N 120.012 120.012 123.972 -3.960 RESID 371 (K): HA 4.560 4.560 4.488 0.072 RESID 371 (K): C 176.481 176.481 176.449 0.032 RESID 371 (K): CA 55.329 55.329 55.969 -0.640 RESID 371 (K): CB 34.555 34.555 33.027 1.528 RESID 371 (K): H 8.518 8.518 8.384 0.134 RESID 372 (N): N 117.610 117.610 119.692 -2.082 RESID 372 (N): HA 4.514 4.514 4.313 0.201 RESID 372 (N): C 173.445 173.445 173.488 -0.043 RESID 372 (N): CA 53.437 53.437 54.267 -0.830 RESID 372 (N): CB 37.932 37.932 37.546 0.386 RESID 372 (N): H 8.734 8.734 8.866 -0.132 RESID 373 (Y): N 117.151 117.151 115.574 1.577 RESID 373 (Y): HA 5.395 5.395 5.253 0.142 RESID 373 (Y): C 173.549 173.549 174.169 -0.620 RESID 373 (Y): CA 55.782 55.782 56.382 -0.600 RESID 373 (Y): CB 40.411 40.411 40.519 -0.108 RESID 373 (Y): H 7.570 7.570 7.551 0.019 RESID 374 (V): N 120.887 120.887 122.096 -1.209 RESID 374 (V): HA 4.298 4.298 4.359 -0.061 RESID 374 (V): C 174.289 174.289 174.763 -0.474 RESID 374 (V): CA 61.714 61.714 61.674 0.040 RESID 374 (V): CB 36.584 36.584 34.514 2.070 RESID 374 (V): H 9.140 9.140 8.832 0.308 RESID 375 (V): N 126.060 126.060 125.440 0.620 RESID 375 (V): HA 5.415 5.415 4.393 1.022 RESID 375 (V): C 175.803 175.803 175.814 -0.011 RESID 375 (V): CA 60.656 60.656 62.103 -1.447 RESID 375 (V): CB 32.736 32.736 31.677 1.059 RESID 375 (V): H 8.600 8.600 8.486 0.114 RESID 376 (Y): N 125.706 125.706 123.514 2.192 RESID 376 (Y): HA 5.422 5.422 4.926 0.496 RESID 376 (Y): C 172.139 172.139 173.845 -1.706 RESID 376 (Y): CA 55.129 55.129 55.818 -0.688 RESID 376 (Y): CB 41.657 41.657 40.388 1.269 RESID 376 (Y): H 9.292 9.292 8.085 1.207 RESID 377 (E): N 122.063 122.063 119.326 2.737 RESID 377 (E): HA 4.714 4.714 4.205 0.509 RESID 377 (E): C 175.011 175.011 175.325 -0.314 RESID 377 (E): CA 55.143 55.143 55.455 -0.312 RESID 377 (E): CB 32.659 32.659 30.397 2.262 RESID 377 (E): H 8.758 8.758 8.873 -0.115 RESID 378 (T): N 122.855 122.855 113.807 9.048 RESID 378 (T): HA 4.848 4.848 4.514 0.334 RESID 378 (T): C 173.550 173.550 173.440 0.110 RESID 378 (T): CA 58.732 58.732 60.759 -2.027 RESID 378 (T): CB 70.181 70.181 70.923 -0.742 RESID 378 (T): H 9.160 9.160 7.269 1.891 RESID 379 (T): N 116.629 116.629 113.215 3.414 RESID 379 (T): HA 5.145 5.145 4.562 0.583 RESID 379 (T): C 173.973 173.973 173.718 0.255 RESID 379 (T): CA 60.517 60.517 60.994 -0.477 RESID 379 (T): CB 71.582 71.582 71.110 0.472 RESID 379 (T): H 8.677 8.677 8.338 0.339 RESID 380 (R): N 124.546 124.546 125.187 -0.641 RESID 380 (R): HA 4.308 4.308 4.497 -0.189 RESID 380 (R): C 176.074 176.074 174.896 1.178 RESID 380 (R): CA 55.510 55.510 57.061 -1.551 RESID 380 (R): CB 32.473 32.473 31.448 1.025 RESID 380 (R): H 9.117 9.117 8.636 0.481 RESID 381 (N): HA 4.306 4.306 4.515 -0.209 RESID 381 (N): C 175.444 175.444 175.647 -0.203 RESID 381 (N): CA 54.237 54.237 53.305 0.932 RESID 381 (N): CB 37.213 37.213 38.502 -1.288 RESID 382 (G): N 103.015 103.015 108.322 -5.307 RESID 382 (G): C 173.488 173.488 173.396 0.092 RESID 382 (G): CA 45.473 45.473 46.220 -0.747 RESID 382 (G): H 8.639 8.639 8.675 -0.036 RESID 383 (Q): N 119.903 119.903 118.208 1.695 RESID 383 (Q): HA 5.000 5.000 4.577 0.423 RESID 383 (Q): C 172.730 172.730 173.507 -0.777 RESID 383 (Q): CA 52.691 52.691 52.300 0.391 RESID 383 (Q): CB 30.711 30.711 30.639 0.072 RESID 383 (Q): H 7.697 7.697 7.710 -0.013 RESID 384 (P): HA 4.614 4.614 4.358 0.256 RESID 384 (P): C 175.576 175.576 175.361 0.215 RESID 384 (P): CA 64.002 64.002 62.784 1.218 RESID 384 (P): CB 32.545 32.545 31.920 0.625 RESID 385 (W): N 126.621 126.621 124.176 2.445 RESID 385 (W): HA 4.511 4.511 4.789 -0.278 RESID 385 (W): C 172.096 172.096 173.538 -1.442 RESID 385 (W): CA 56.082 56.082 55.631 0.451 RESID 385 (W): CB 34.174 34.174 33.072 1.102 RESID 385 (W): H 8.063 8.063 7.824 0.239 RESID 386 (Y): N 124.129 124.129 124.228 -0.099 RESID 386 (Y): HA 5.218 5.218 4.246 0.972 RESID 386 (Y): C 173.544 173.544 173.871 -0.327 RESID 386 (Y): CA 56.769 56.769 56.306 0.463 RESID 386 (Y): CB 40.433 40.433 36.648 3.785 RESID 386 (Y): H 7.954 7.954 8.087 -0.133 RESID 387 (V): N 121.167 121.167 122.013 -0.846 RESID 387 (V): HA 3.863 3.863 3.959 -0.096 RESID 387 (V): C 172.675 172.675 174.689 -2.014 RESID 387 (V): CA 61.257 61.257 60.497 0.760 RESID 387 (V): CB 34.133 34.133 33.595 0.538 RESID 387 (V): H 8.409 8.409 6.962 1.447 RESID 388 (L): N 127.479 127.479 125.749 1.730 RESID 388 (L): HA 5.423 5.423 4.871 0.552 RESID 388 (L): CA 53.496 53.496 52.590 0.906 RESID 388 (L): CB 44.755 44.755 43.691 1.064 RESID 388 (L): H 8.200 8.200 8.419 -0.219 RESID 389 (V): N 120.778 120.778 114.271 6.507 RESID 389 (V): HA 5.840 5.840 4.510 1.330 RESID 389 (V): C 174.934 174.934 174.830 0.104 RESID 389 (V): CA 57.827 57.827 61.135 -3.308 RESID 389 (V): CB 33.693 33.693 35.016 -1.323 RESID 389 (V): H 9.314 9.314 8.214 1.100 RESID 390 (S): N 113.588 113.588 121.485 -7.897 RESID 390 (S): HA 4.850 4.850 4.867 -0.017 RESID 390 (S): C 174.691 174.691 175.352 -0.661 RESID 390 (S): CA 58.213 58.213 56.541 1.672 RESID 390 (S): CB 66.007 66.007 62.413 3.594 RESID 390 (S): H 8.803 8.803 8.575 0.228 RESID 391 (G): N 115.161 115.161 116.298 -1.137 RESID 391 (G): C 172.208 172.208 173.013 -0.805 RESID 391 (G): CA 44.325 44.325 45.152 -0.827 RESID 391 (G): H 8.436 8.436 7.824 0.612 RESID 392 (V): N 117.033 117.033 121.781 -4.748 RESID 392 (V): HA 4.480 4.480 4.056 0.424 RESID 392 (V): C 174.635 174.635 174.636 -0.001 RESID 392 (V): CA 62.203 62.203 61.291 0.912 RESID 392 (V): CB 34.237 34.237 33.813 0.424 RESID 392 (V): H 7.188 7.188 7.693 -0.505 RESID 393 (Y): N 124.867 124.867 125.593 -0.726 RESID 393 (Y): HA 4.801 4.801 4.710 0.091 RESID 393 (Y): C 175.550 175.550 177.190 -1.640 RESID 393 (Y): CA 56.285 56.285 57.745 -1.460 RESID 393 (Y): CB 42.543 42.543 38.881 3.662 RESID 393 (Y): H 9.517 9.517 8.136 1.381 RESID 394 (A): N 124.217 124.217 126.607 -2.390 RESID 394 (A): HA 2.771 2.771 3.733 -0.962 RESID 394 (A): C 175.911 175.911 177.610 -1.699 RESID 394 (A): CA 53.257 53.257 54.725 -1.468 RESID 394 (A): CB 19.021 19.021 18.638 0.383 RESID 394 (A): H 8.984 8.984 8.735 0.249 RESID 395 (S): N 106.325 106.325 109.764 -3.439 RESID 395 (S): HA 4.769 4.769 4.661 0.108 RESID 395 (S): C 173.686 173.686 174.771 -1.085 RESID 395 (S): CA 56.031 56.031 57.097 -1.066 RESID 395 (S): CB 66.773 66.773 64.704 2.069 RESID 395 (S): H 7.251 7.251 7.616 -0.365 RESID 396 (K): N 123.531 123.531 121.242 2.289 RESID 396 (K): HA 2.894 2.894 3.846 -0.952 RESID 396 (K): C 178.040 178.040 177.766 0.274 RESID 396 (K): CA 59.543 59.543 57.672 1.871 RESID 396 (K): CB 31.636 31.636 31.877 -0.241 RESID 396 (K): H 8.742 8.742 8.482 0.260 RESID 397 (E): N 118.740 118.740 120.414 -1.674 RESID 397 (E): HA 3.814 3.814 3.947 -0.133 RESID 397 (E): C 179.136 179.136 177.788 1.348 RESID 397 (E): CA 60.077 60.077 59.458 0.619 RESID 397 (E): CB 28.748 28.748 29.413 -0.665 RESID 397 (E): H 8.529 8.529 7.736 0.793 RESID 398 (E): N 119.987 119.987 120.274 -0.287 RESID 398 (E): HA 3.835 3.835 4.000 -0.165 RESID 398 (E): C 178.564 178.564 178.109 0.455 RESID 398 (E): CA 59.362 59.362 58.448 0.914 RESID 398 (E): CB 30.431 30.431 29.423 1.008 RESID 398 (E): H 7.804 7.804 8.550 -0.746 RESID 399 (A): N 122.630 122.630 122.036 0.594 RESID 399 (A): HA 2.588 2.588 3.375 -0.787 RESID 399 (A): C 177.764 177.764 179.045 -1.281 RESID 399 (A): CA 54.361 54.361 55.114 -0.753 RESID 399 (A): CB 17.665 17.665 17.974 -0.309 RESID 399 (A): H 7.294 7.294 7.498 -0.204 RESID 400 (K): N 115.403 115.403 116.312 -0.909 RESID 400 (K): HA 3.770 3.770 3.830 -0.060 RESID 400 (K): C 180.700 180.700 178.721 1.979 RESID 400 (K): CA 59.542 59.542 58.837 0.704 RESID 400 (K): CB 31.833 31.833 31.854 -0.021 RESID 400 (K): H 8.001 8.001 7.532 0.469 RESID 401 (K): N 119.756 119.756 119.425 0.331 RESID 401 (K): HA 3.969 3.969 4.077 -0.108 RESID 401 (K): C 178.347 178.347 178.445 -0.098 RESID 401 (K): CA 58.976 58.976 57.790 1.186 RESID 401 (K): CB 32.298 32.298 32.250 0.048 RESID 401 (K): H 7.788 7.788 7.144 0.644 RESID 402 (A): N 120.725 120.725 122.070 -1.345 RESID 402 (A): HA 4.143 4.143 4.054 0.089 RESID 402 (A): C 180.118 180.118 179.450 0.668 RESID 402 (A): CA 53.772 53.772 54.683 -0.911 RESID 402 (A): CB 18.469 18.469 17.593 0.876 RESID 402 (A): H 7.334 7.334 7.923 -0.589 RESID 403 (V): N 120.431 120.431 117.042 3.389 RESID 403 (V): HA 3.362 3.362 3.582 -0.220 RESID 403 (V): C 177.205 177.205 176.961 0.244 RESID 403 (V): CA 66.728 66.728 65.850 0.878 RESID 403 (V): CB 31.733 31.733 31.499 0.234 RESID 403 (V): H 7.480 7.480 7.330 0.150 RESID 404 (S): N 110.126 110.126 113.011 -2.885 RESID 404 (S): HA 4.143 4.143 4.178 -0.035 RESID 404 (S): C 174.813 174.813 175.899 -1.086 RESID 404 (S): CA 60.751 60.751 60.726 0.025 RESID 404 (S): CB 63.287 63.287 63.441 -0.154 RESID 404 (S): H 7.326 7.326 7.961 -0.635 RESID 405 (T): N 110.438 110.438 113.729 -3.291 RESID 405 (T): HA 4.461 4.461 4.095 0.366 RESID 405 (T): C 175.081 175.081 175.734 -0.653 RESID 405 (T): CA 61.761 61.761 64.129 -2.369 RESID 405 (T): CB 69.795 69.795 69.085 0.710 RESID 405 (T): H 7.634 7.634 7.559 0.075 RESID 406 (L): N 123.244 123.244 122.190 1.054 RESID 406 (L): HA 4.640 4.640 4.171 0.469 RESID 406 (L): C 174.599 174.599 175.993 -1.394 RESID 406 (L): CA 53.295 53.295 54.404 -1.109 RESID 406 (L): CB 40.709 40.709 41.049 -0.340 RESID 406 (L): H 7.478 7.478 7.468 0.010 RESID 407 (P): HA 4.493 4.493 4.503 -0.010 RESID 407 (P): C 177.743 177.743 177.326 0.417 RESID 407 (P): CA 63.144 63.144 62.306 0.838 RESID 407 (P): CB 32.921 32.921 32.460 0.461 RESID 408 (A): N 128.809 128.809 121.030 7.779 RESID 408 (A): HA 3.946 3.946 4.011 -0.065 RESID 408 (A): C 180.517 180.517 179.463 1.054 RESID 408 (A): CA 56.505 56.505 55.420 1.085 RESID 408 (A): CB 18.345 18.345 18.808 -0.463 RESID 408 (A): H 9.168 9.168 8.603 0.565 RESID 409 (D): N 116.520 116.520 120.185 -3.665 RESID 409 (D): HA 4.462 4.462 4.355 0.107 RESID 409 (D): C 178.081 178.081 178.377 -0.296 RESID 409 (D): CA 56.935 56.935 57.856 -0.921 RESID 409 (D): CB 40.359 40.359 40.242 0.117 RESID 409 (D): H 9.359 9.359 8.647 0.712 RESID 410 (V): N 117.452 117.452 119.574 -2.122 RESID 410 (V): HA 4.089 4.089 3.863 0.226 RESID 410 (V): C 178.675 178.675 179.109 -0.434 RESID 410 (V): CA 64.875 64.875 65.668 -0.793 RESID 410 (V): CB 31.285 31.285 31.900 -0.615 RESID 410 (V): H 7.355 7.355 8.194 -0.839 RESID 411 (Q): N 119.387 119.387 119.992 -0.605 RESID 411 (Q): HA 3.644 3.644 3.918 -0.274 RESID 411 (Q): C 179.168 179.168 178.205 0.963 RESID 411 (Q): CA 60.712 60.712 59.087 1.625 RESID 411 (Q): CB 28.510 28.510 28.736 -0.226 RESID 411 (Q): H 8.271 8.271 8.062 0.209 RESID 412 (A): N 118.634 118.634 121.278 -2.644 RESID 412 (A): HA 4.265 4.265 4.156 0.109 RESID 412 (A): C 177.949 177.949 178.640 -0.691 RESID 412 (A): CA 53.941 53.941 54.386 -0.445 RESID 412 (A): CB 18.327 18.327 18.375 -0.048 RESID 412 (A): H 7.794 7.794 8.560 -0.766 RESID 413 (K): N 115.842 115.842 117.525 -1.683 RESID 413 (K): HA 4.332 4.332 4.222 0.110 RESID 413 (K): C 175.829 175.829 176.480 -0.651 RESID 413 (K): CA 55.370 55.370 55.363 0.007 RESID 413 (K): CB 31.484 31.484 32.158 -0.674 RESID 413 (K): H 7.398 7.398 7.492 -0.094 RESID 414 (N): N 113.776 113.776 116.913 -3.137 RESID 414 (N): HA 4.536 4.536 4.501 0.035 RESID 414 (N): C 171.075 171.075 173.021 -1.946 RESID 414 (N): CA 54.063 54.063 53.733 0.330 RESID 414 (N): CB 37.081 37.081 36.730 0.351 RESID 414 (N): H 8.178 8.178 8.222 -0.044 RESID 415 (P): HA 5.002 5.002 4.462 0.540 RESID 415 (P): C 175.682 175.682 176.650 -0.968 RESID 415 (P): CA 63.490 63.490 63.529 -0.039 RESID 415 (P): CB 33.585 33.585 31.723 1.862 RESID 416 (W): N 117.925 117.925 124.896 -6.971 RESID 416 (W): HA 5.017 5.017 4.691 0.326 RESID 416 (W): C 173.607 173.607 174.864 -1.257 RESID 416 (W): CA 53.995 53.995 54.454 -0.459 RESID 416 (W): CB 31.507 31.507 29.312 2.195 RESID 416 (W): H 7.921 7.921 8.100 -0.179 RESID 417 (A): N 123.924 123.924 127.357 -3.433 RESID 417 (A): HA 4.755 4.755 4.175 0.580 RESID 417 (A): C 174.171 174.171 176.268 -2.097 RESID 417 (A): CA 51.637 51.637 51.919 -0.282 RESID 417 (A): CB 19.468 19.468 18.958 0.510 RESID 417 (A): H 8.878 8.878 8.301 0.577 RESID 418 (K): N 129.441 129.441 126.739 2.702 RESID 418 (K): HA 5.021 5.021 4.080 0.941 RESID 418 (K): C 173.451 173.451 173.762 -0.311 RESID 418 (K): CA 52.564 52.564 52.316 0.248 RESID 418 (K): CB 36.983 36.983 32.497 4.486 RESID 418 (K): H 9.235 9.235 7.960 1.275 RESID 419 (P): HA 3.764 3.764 4.028 -0.264 RESID 419 (P): C 178.893 178.893 178.107 0.786 RESID 419 (P): CA 62.895 62.895 62.965 -0.070 RESID 419 (P): CB 32.720 32.720 31.974 0.746 RESID 420 (L): N 126.746 126.746 123.799 2.947 RESID 420 (L): HA 3.803 3.803 3.919 -0.116 RESID 420 (L): C 179.040 179.040 178.288 0.752 RESID 420 (L): CA 57.368 57.368 57.589 -0.221 RESID 420 (L): CB 39.941 39.941 41.401 -1.460 RESID 420 (L): H 9.179 9.179 8.484 0.695 RESID 421 (R): N 118.262 118.262 119.217 -0.955 RESID 421 (R): HA 4.059 4.059 3.850 0.209 RESID 421 (R): C 178.140 178.140 176.973 1.167 RESID 421 (R): CA 59.093 59.093 58.518 0.575 RESID 421 (R): CB 29.956 29.956 29.663 0.293 RESID 421 (R): H 8.014 8.014 8.238 -0.224 RESID 422 (Q): N 116.539 116.539 115.439 1.100 RESID 422 (Q): HA 4.210 4.210 4.386 -0.176 RESID 422 (Q): C 177.594 177.594 177.847 -0.253 RESID 422 (Q): CA 57.733 57.733 57.310 0.423 RESID 422 (Q): CB 29.178 29.178 29.841 -0.663 RESID 422 (Q): H 7.258 7.258 7.743 -0.485 RESID 423 (V): N 119.665 119.665 121.017 -1.352 RESID 423 (V): HA 3.548 3.548 3.639 -0.091 RESID 423 (V): C 177.040 177.040 178.068 -1.028 RESID 423 (V): CA 65.447 65.447 65.825 -0.378 RESID 423 (V): CB 32.553 32.553 31.023 1.530 RESID 423 (V): H 7.090 7.090 8.330 -1.240 RESID 424 (Q): N 115.032 115.032 118.910 -3.878 RESID 424 (Q): HA 3.565 3.565 3.939 -0.374 RESID 424 (Q): C 177.994 177.994 177.368 0.626 RESID 424 (Q): CA 58.883 58.883 58.230 0.653 RESID 424 (Q): CB 27.060 27.060 27.469 -0.409 RESID 424 (Q): H 8.553 8.553 8.379 0.174 RESID 425 (A): N 120.742 120.742 121.465 -0.723 RESID 425 (A): HA 4.158 4.158 4.130 0.028 RESID 425 (A): C 178.545 178.545 178.502 0.043 RESID 425 (A): CA 54.275 54.275 54.008 0.267 RESID 425 (A): CB 18.322 18.322 18.334 -0.012 RESID 425 (A): H 7.366 7.366 8.028 -0.662 RESID 426 (D): N 117.066 117.066 118.815 -1.749 RESID 426 (D): HA 4.708 4.708 4.645 0.063 RESID 426 (D): C 176.876 176.876 177.558 -0.682 RESID 426 (D): CA 55.223 55.223 55.730 -0.507 RESID 426 (D): CB 42.500 42.500 42.145 0.355 RESID 426 (D): H 7.628 7.628 8.168 -0.540 RESID 427 (L): N 119.853 119.853 117.736 2.117 RESID 427 (L): HA 4.299 4.299 4.585 -0.286 RESID 427 (L): C 176.118 176.118 176.976 -0.858 RESID 427 (L): CA 54.986 54.986 54.445 0.541 RESID 427 (L): CB 42.078 42.078 41.035 1.043 RESID 427 (L): H 7.242 7.242 8.048 -0.806 N HA C CA CB H RESID 325 (G): 2.092 ----- 0.010 0.374 ----- 0.398 RESID 326 (S): 1.358 0.085 -0.621 -0.037 0.811 0.149 RESID 332 (H): ----- 0.203 -0.007 2.676 3.272 ----- RESID 333 (G): 0.708 ----- -0.618 -0.065 ----- 0.620 RESID 334 (S): -4.588 0.093 0.285 1.147 1.794 0.388 RESID 335 (N): -4.282 0.205 -0.201 0.968 -0.448 0.578 RESID 336 (N): 0.907 0.407 0.437 -1.302 0.796 -0.216 RESID 337 (N): 0.734 0.088 2.410 -0.112 2.169 -0.144 RESID 338 (G): 3.984 ----- 0.737 1.483 ----- 0.488 RESID 339 (S): -0.318 -0.058 0.580 -0.766 0.003 -0.231 RESID 340 (L): 0.442 -0.311 -0.476 0.770 0.769 -0.171 RESID 341 (K): -3.204 -0.300 -2.343 1.083 0.959 0.461 RESID 342 (S): -5.742 -0.014 0.229 1.264 2.182 -0.437 RESID 343 (A): 0.955 -0.117 -1.510 0.822 -0.989 -0.757 RESID 344 (P): ----- -0.134 1.786 -0.026 1.061 ----- RESID 345 (S): -0.215 -0.417 -0.807 2.714 0.211 0.466 RESID 346 (S): -3.790 0.073 0.669 -1.531 0.822 -0.207 RESID 347 (H): 3.130 -0.025 -1.199 0.630 1.199 0.411 RESID 348 (Y): -4.745 0.365 -0.522 0.086 2.030 1.189 RESID 349 (T): 0.436 0.241 -1.030 -3.019 0.336 0.603 RESID 350 (L): -2.631 0.735 -0.773 -3.103 2.595 -0.518 RESID 351 (Q): 7.400 -0.114 -0.098 1.022 -4.548 0.671 RESID 352 (L): 0.357 -0.135 0.541 -1.003 0.230 0.112 RESID 353 (S): -1.553 0.032 -0.520 -0.504 0.446 -0.669 RESID 354 (S): -1.598 0.708 0.674 0.095 0.295 -0.068 RESID 355 (S): 0.863 -0.311 -0.562 0.018 -0.080 2.123 RESID 356 (S): 1.391 -0.653 0.829 0.716 0.386 -0.284 RESID 357 (N): 2.748 -0.182 -1.003 -0.592 0.423 0.338 RESID 358 (Y): 2.514 -0.978 -0.082 -0.447 -0.824 -0.807 RESID 359 (D): -0.908 -0.192 1.532 -0.919 0.096 -0.984 RESID 360 (N): 1.984 -0.177 0.249 0.125 -0.351 -0.033 RESID 361 (L): -0.141 -0.047 0.068 -0.135 0.873 -0.417 RESID 362 (N): -0.423 0.045 -0.085 0.064 1.106 -0.157 RESID 363 (G): -2.346 ----- 0.734 -0.229 ----- 0.509 RESID 364 (W): 0.618 -0.024 -1.436 0.865 -1.453 0.057 RESID 365 (A): -0.996 -0.211 -0.258 -0.165 -0.682 -0.509 RESID 366 (K): -1.376 0.130 1.700 0.049 -0.046 -0.289 RESID 367 (K): 2.694 -0.123 -0.209 0.164 -0.389 0.511 RESID 368 (E): -1.909 -0.026 -1.481 -1.967 -1.343 -0.349 RESID 369 (N): -0.702 -0.006 0.647 0.258 -0.021 0.432 RESID 370 (L): -3.277 0.123 0.570 -0.493 1.372 0.197 RESID 371 (K): -3.960 0.072 0.032 -0.640 1.528 0.134 RESID 372 (N): -2.082 0.201 -0.043 -0.830 0.386 -0.132 RESID 373 (Y): 1.577 0.142 -0.620 -0.600 -0.108 0.019 RESID 374 (V): -1.209 -0.061 -0.474 0.040 2.070 0.308 RESID 375 (V): 0.620 1.022 -0.011 -1.447 1.059 0.114 RESID 376 (Y): 2.192 0.496 -1.706 -0.688 1.269 1.207 RESID 377 (E): 2.737 0.509 -0.314 -0.312 2.262 -0.115 RESID 378 (T): 9.048 0.334 0.110 -2.027 -0.742 1.891 RESID 379 (T): 3.414 0.583 0.255 -0.477 0.472 0.339 RESID 380 (R): -0.641 -0.189 1.178 -1.551 1.025 0.481 RESID 381 (N): ----- -0.209 -0.203 0.932 -1.288 ----- RESID 382 (G): -5.307 ----- 0.092 -0.747 ----- -0.036 RESID 383 (Q): 1.695 0.423 -0.777 0.391 0.072 -0.013 RESID 384 (P): ----- 0.256 0.215 1.218 0.625 ----- RESID 385 (W): 2.445 -0.278 -1.442 0.451 1.102 0.239 RESID 386 (Y): -0.099 0.972 -0.327 0.463 3.785 -0.133 RESID 387 (V): -0.846 -0.096 -2.014 0.760 0.538 1.447 RESID 388 (L): 1.730 0.552 ----- 0.906 1.064 -0.219 RESID 389 (V): 6.507 1.330 0.104 -3.308 -1.323 1.100 RESID 390 (S): -7.897 -0.017 -0.661 1.672 3.594 0.228 RESID 391 (G): -1.137 ----- -0.805 -0.827 ----- 0.612 RESID 392 (V): -4.748 0.424 -0.001 0.912 0.424 -0.505 RESID 393 (Y): -0.726 0.091 -1.640 -1.460 3.662 1.381 RESID 394 (A): -2.390 -0.962 -1.699 -1.468 0.383 0.249 RESID 395 (S): -3.439 0.108 -1.085 -1.066 2.069 -0.365 RESID 396 (K): 2.289 -0.952 0.274 1.871 -0.241 0.260 RESID 397 (E): -1.674 -0.133 1.348 0.619 -0.665 0.793 RESID 398 (E): -0.287 -0.165 0.455 0.914 1.008 -0.746 RESID 399 (A): 0.594 -0.787 -1.281 -0.753 -0.309 -0.204 RESID 400 (K): -0.909 -0.060 1.979 0.704 -0.021 0.469 RESID 401 (K): 0.331 -0.108 -0.098 1.186 0.048 0.644 RESID 402 (A): -1.345 0.089 0.668 -0.911 0.876 -0.589 RESID 403 (V): 3.389 -0.220 0.244 0.878 0.234 0.150 RESID 404 (S): -2.885 -0.035 -1.086 0.025 -0.154 -0.635 RESID 405 (T): -3.291 0.366 -0.653 -2.369 0.710 0.075 RESID 406 (L): 1.054 0.469 -1.394 -1.109 -0.340 0.010 RESID 407 (P): ----- -0.010 0.417 0.838 0.461 ----- RESID 408 (A): 7.779 -0.065 1.054 1.085 -0.463 0.565 RESID 409 (D): -3.665 0.107 -0.296 -0.921 0.117 0.712 RESID 410 (V): -2.122 0.226 -0.434 -0.793 -0.615 -0.839 RESID 411 (Q): -0.605 -0.274 0.963 1.625 -0.226 0.209 RESID 412 (A): -2.644 0.109 -0.691 -0.445 -0.048 -0.766 RESID 413 (K): -1.683 0.110 -0.651 0.007 -0.674 -0.094 RESID 414 (N): -3.137 0.035 -1.946 0.330 0.351 -0.044 RESID 415 (P): ----- 0.540 -0.968 -0.039 1.862 ----- RESID 416 (W): -6.971 0.326 -1.257 -0.459 2.195 -0.179 RESID 417 (A): -3.433 0.580 -2.097 -0.282 0.510 0.577 RESID 418 (K): 2.702 0.941 -0.311 0.248 4.486 1.275 RESID 419 (P): ----- -0.264 0.786 -0.070 0.746 ----- RESID 420 (L): 2.947 -0.116 0.752 -0.221 -1.460 0.695 RESID 421 (R): -0.955 0.209 1.167 0.575 0.293 -0.224 RESID 422 (Q): 1.100 -0.176 -0.253 0.423 -0.663 -0.485 RESID 423 (V): -1.352 -0.091 -1.028 -0.378 1.530 -1.240 RESID 424 (Q): -3.878 -0.374 0.626 0.653 -0.409 0.174 RESID 425 (A): -0.723 0.028 0.043 0.267 -0.012 -0.662 RESID 426 (D): -1.749 0.063 -0.682 -0.507 0.355 -0.540 RESID 427 (L): 2.117 -0.286 -0.858 0.541 1.043 -0.806 DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 92 Average Difference: 0.360 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 105 Average Difference: -0.066 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 98 Average Difference: 0.183 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 99 Average Difference: 0.049 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.414 ppm Count: 93 Average Difference: -0.557 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 92 Average Difference: -0.110 +/- 0.618 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 119.522 2.361 RESID 324 (R): HA 4.344 4.344 3.981 0.363 RESID 324 (R): C 176.887 176.887 177.000 -0.113 RESID 324 (R): CA 56.505 56.505 57.764 -1.259 RESID 324 (R): CB 30.734 30.734 29.102 1.632 RESID 324 (R): H 8.373 8.373 8.458 -0.085 RESID 325 (G): N 111.231 111.231 108.052 3.179 RESID 325 (G): C 174.037 174.037 174.422 -0.385 RESID 325 (G): CA 45.228 45.228 45.512 -0.284 RESID 325 (G): H 8.683 8.683 8.619 0.064 RESID 326 (S): N 115.541 115.541 113.430 2.111 RESID 326 (S): HA 4.377 4.377 4.566 -0.189 RESID 326 (S): C 174.454 174.454 173.252 1.202 RESID 326 (S): CA 58.315 58.315 57.909 0.406 RESID 326 (S): CB 63.902 63.902 63.080 0.822 RESID 326 (S): H 8.237 8.237 7.743 0.494 RESID 332 (H): HA 4.580 4.580 4.580 0.000 RESID 332 (H): C 175.292 175.292 174.648 0.644 RESID 332 (H): CA 55.946 55.946 56.551 -0.605 RESID 332 (H): CB 30.123 30.123 30.201 -0.078 RESID 333 (G): N 110.527 110.527 110.012 0.515 RESID 333 (G): C 174.126 174.126 174.924 -0.798 RESID 333 (G): CA 45.327 45.327 45.279 0.049 RESID 333 (G): H 8.540 8.540 8.364 0.176 RESID 334 (S): N 115.752 115.752 118.490 -2.738 RESID 334 (S): HA 4.436 4.436 4.008 0.428 RESID 334 (S): C 174.538 174.538 175.574 -1.036 RESID 334 (S): CA 58.486 58.486 58.212 0.274 RESID 334 (S): CB 63.927 63.927 63.423 0.504 RESID 334 (S): H 8.356 8.356 8.202 0.154 RESID 335 (N): N 120.410 120.410 117.574 2.836 RESID 335 (N): HA 4.729 4.729 4.153 0.576 RESID 335 (N): C 175.116 175.116 175.269 -0.153 RESID 335 (N): CA 53.386 53.386 54.677 -1.291 RESID 335 (N): CB 38.668 38.668 37.698 0.970 RESID 335 (N): H 8.575 8.575 8.057 0.518 RESID 336 (N): N 119.094 119.094 117.878 1.216 RESID 336 (N): HA 4.729 4.729 4.408 0.321 RESID 336 (N): C 175.395 175.395 173.063 2.332 RESID 336 (N): CA 53.385 53.385 54.499 -1.114 RESID 336 (N): CB 38.669 38.669 38.820 -0.151 RESID 336 (N): H 8.447 8.447 8.395 0.052 RESID 337 (N): N 118.915 118.915 116.371 2.544 RESID 337 (N): HA 4.534 4.534 4.678 -0.144 RESID 337 (N): C 176.390 176.390 174.151 2.239 RESID 337 (N): CA 53.991 53.991 52.357 1.634 RESID 337 (N): CB 38.621 38.621 39.648 -1.027 RESID 337 (N): H 8.446 8.446 8.447 -0.001 RESID 338 (G): N 108.851 108.851 105.473 3.378 RESID 338 (G): C 175.459 175.459 175.051 0.408 RESID 338 (G): CA 46.752 46.752 45.678 1.074 RESID 338 (G): H 8.454 8.454 8.484 -0.030 RESID 339 (S): N 116.218 116.218 114.729 1.489 RESID 339 (S): HA 4.229 4.229 4.287 -0.058 RESID 339 (S): C 175.869 175.869 175.163 0.706 RESID 339 (S): CA 59.759 59.759 59.958 -0.199 RESID 339 (S): CB 62.973 62.973 63.248 -0.275 RESID 339 (S): H 8.170 8.170 8.531 -0.361 RESID 340 (L): N 121.515 121.515 118.844 2.671 RESID 340 (L): HA 4.002 4.002 4.100 -0.098 RESID 340 (L): C 178.399 178.399 178.523 -0.124 RESID 340 (L): CA 57.151 57.151 56.835 0.316 RESID 340 (L): CB 42.076 42.076 41.624 0.452 RESID 340 (L): H 7.790 7.790 7.996 -0.206 RESID 341 (K): N 117.145 117.145 119.067 -1.922 RESID 341 (K): HA 3.808 3.808 4.149 -0.341 RESID 341 (K): C 176.960 176.960 178.808 -1.848 RESID 341 (K): CA 59.192 59.192 58.887 0.305 RESID 341 (K): CB 32.793 32.793 32.485 0.308 RESID 341 (K): H 7.893 7.893 7.374 0.519 RESID 342 (S): N 110.377 110.377 116.410 -6.033 RESID 342 (S): HA 4.369 4.369 4.277 0.092 RESID 342 (S): C 173.735 173.735 173.262 0.473 RESID 342 (S): CA 58.141 58.141 58.931 -0.790 RESID 342 (S): CB 63.900 63.900 61.626 2.274 RESID 342 (S): H 7.546 7.546 8.238 -0.692 RESID 343 (A): N 125.662 125.662 122.192 3.470 RESID 343 (A): HA 4.362 4.362 4.627 -0.265 RESID 343 (A): C 174.051 174.051 174.585 -0.534 RESID 343 (A): CA 50.572 50.572 49.949 0.623 RESID 343 (A): CB 18.134 18.134 19.354 -1.220 RESID 343 (A): H 6.852 6.852 7.872 -1.020 RESID 344 (P): HA 4.238 4.238 4.445 -0.207 RESID 344 (P): C 178.184 178.184 177.140 1.044 RESID 344 (P): CA 63.082 63.082 62.611 0.471 RESID 344 (P): CB 31.604 31.604 32.016 -0.412 RESID 345 (S): N 118.662 118.662 122.023 -3.361 RESID 345 (S): HA 3.825 3.825 4.033 -0.208 RESID 345 (S): C 174.231 174.231 175.633 -1.402 RESID 345 (S): CA 60.892 60.892 61.075 -0.183 RESID 345 (S): CB 63.223 63.223 62.885 0.338 RESID 345 (S): H 8.566 8.566 8.618 -0.052 RESID 346 (S): N 111.938 111.938 116.265 -4.327 RESID 346 (S): HA 4.383 4.383 4.311 0.072 RESID 346 (S): C 175.152 175.152 174.331 0.821 RESID 346 (S): CA 58.247 58.247 60.750 -2.503 RESID 346 (S): CB 63.958 63.958 63.223 0.735 RESID 346 (S): H 7.675 7.675 8.139 -0.464 RESID 347 (H): N 122.882 122.882 118.678 4.204 RESID 347 (H): HA 4.850 4.850 5.071 -0.221 RESID 347 (H): C 173.574 173.574 174.822 -1.248 RESID 347 (H): CA 56.075 56.075 54.699 1.376 RESID 347 (H): CB 31.848 31.848 30.761 1.087 RESID 347 (H): H 7.628 7.628 7.178 0.450 RESID 348 (Y): N 117.921 117.921 123.501 -5.580 RESID 348 (Y): HA 4.989 4.989 4.687 0.302 RESID 348 (Y): C 174.086 174.086 175.151 -1.065 RESID 348 (Y): CA 58.187 58.187 57.400 0.787 RESID 348 (Y): CB 43.834 43.834 41.658 2.176 RESID 348 (Y): H 9.606 9.606 8.465 1.141 RESID 349 (T): N 115.914 115.914 113.610 2.304 RESID 349 (T): HA 5.027 5.027 4.664 0.363 RESID 349 (T): C 172.904 172.904 173.605 -0.701 RESID 349 (T): CA 58.835 58.835 61.206 -2.370 RESID 349 (T): CB 70.587 70.587 68.866 1.721 RESID 349 (T): H 8.974 8.974 8.006 0.968 RESID 350 (L): N 123.392 123.392 123.639 -0.247 RESID 350 (L): HA 4.989 4.989 4.057 0.932 RESID 350 (L): C 176.111 176.111 176.885 -0.774 RESID 350 (L): CA 53.098 53.098 55.025 -1.927 RESID 350 (L): CB 44.870 44.870 42.467 2.403 RESID 350 (L): H 8.249 8.249 8.262 -0.013 RESID 351 (Q): N 122.797 122.797 117.097 5.700 RESID 351 (Q): HA 4.553 4.553 4.839 -0.286 RESID 351 (Q): C 175.435 175.435 176.010 -0.575 RESID 351 (Q): CA 55.943 55.943 54.627 1.316 RESID 351 (Q): CB 27.231 27.231 30.658 -3.427 RESID 351 (Q): H 8.915 8.915 8.280 0.635 RESID 352 (L): N 125.239 125.239 126.828 -1.589 RESID 352 (L): HA 4.367 4.367 4.571 -0.204 RESID 352 (L): C 177.250 177.250 175.648 1.602 RESID 352 (L): CA 56.101 56.101 54.761 1.340 RESID 352 (L): CB 43.100 43.100 42.889 0.211 RESID 352 (L): H 8.920 8.920 8.410 0.510 RESID 353 (S): N 106.816 106.816 109.227 -2.411 RESID 353 (S): HA 4.493 4.493 4.464 0.029 RESID 353 (S): C 171.831 171.831 172.286 -0.455 RESID 353 (S): CA 57.160 57.160 57.797 -0.637 RESID 353 (S): CB 64.360 64.360 64.031 0.329 RESID 353 (S): H 7.548 7.548 7.774 -0.226 RESID 354 (S): N 113.518 113.518 116.057 -2.539 RESID 354 (S): HA 5.026 5.026 4.490 0.536 RESID 354 (S): C 172.512 172.512 172.309 0.203 RESID 354 (S): CA 57.285 57.285 57.053 0.232 RESID 354 (S): CB 65.347 65.347 65.209 0.138 RESID 354 (S): H 8.127 8.127 7.982 0.145 RESID 355 (S): N 114.624 114.624 117.252 -2.628 RESID 355 (S): HA 4.106 4.106 4.222 -0.116 RESID 355 (S): C 171.639 171.639 171.949 -0.310 RESID 355 (S): CA 57.276 57.276 57.978 -0.702 RESID 355 (S): CB 64.539 64.539 64.084 0.455 RESID 355 (S): H 8.616 8.616 6.703 1.913 RESID 356 (S): N 116.467 116.467 115.791 0.676 RESID 356 (S): HA 4.241 4.241 4.968 -0.727 RESID 356 (S): C 173.820 173.820 172.957 0.863 RESID 356 (S): CA 59.074 59.074 58.382 0.692 RESID 356 (S): CB 63.741 63.741 63.494 0.247 RESID 356 (S): H 8.132 8.132 8.339 -0.207 RESID 357 (N): N 122.206 122.206 120.302 1.904 RESID 357 (N): HA 4.921 4.921 4.974 -0.053 RESID 357 (N): C 172.965 172.965 174.277 -1.312 RESID 357 (N): CA 52.447 52.447 52.971 -0.524 RESID 357 (N): CB 40.925 40.925 40.634 0.291 RESID 357 (N): H 8.511 8.511 8.442 0.069 RESID 358 (Y): N 127.519 127.519 125.830 1.689 RESID 358 (Y): HA 2.972 2.972 3.876 -0.904 RESID 358 (Y): C 176.522 176.522 176.360 0.162 RESID 358 (Y): CA 61.969 61.969 61.721 0.248 RESID 358 (Y): CB 37.711 37.711 38.784 -1.073 RESID 358 (Y): H 8.002 8.002 8.594 -0.592 RESID 359 (D): N 118.658 118.658 119.256 -0.598 RESID 359 (D): HA 4.144 4.144 3.946 0.198 RESID 359 (D): C 179.804 179.804 178.010 1.794 RESID 359 (D): CA 57.503 57.503 57.639 -0.136 RESID 359 (D): CB 40.178 40.178 40.366 -0.188 RESID 359 (D): H 8.033 8.033 8.690 -0.657 RESID 360 (N): N 119.802 119.802 116.408 3.394 RESID 360 (N): HA 4.303 4.303 4.426 -0.123 RESID 360 (N): C 177.720 177.720 176.952 0.768 RESID 360 (N): CA 55.450 55.450 55.260 0.190 RESID 360 (N): CB 37.763 37.763 38.109 -0.346 RESID 360 (N): H 8.380 8.380 8.661 -0.281 RESID 361 (L): N 121.625 121.625 120.358 1.267 RESID 361 (L): HA 4.097 4.097 4.192 -0.095 RESID 361 (L): C 177.738 177.738 177.912 -0.174 RESID 361 (L): CA 57.565 57.565 57.791 -0.226 RESID 361 (L): CB 42.728 42.728 42.224 0.504 RESID 361 (L): H 7.243 7.243 7.821 -0.578 RESID 362 (N): N 116.601 116.601 117.535 -0.934 RESID 362 (N): HA 4.145 4.145 4.251 -0.106 RESID 362 (N): C 177.253 177.253 178.015 -0.762 RESID 362 (N): CA 56.527 56.527 56.498 0.029 RESID 362 (N): CB 39.326 39.326 38.085 1.241 RESID 362 (N): H 8.284 8.284 7.842 0.442 RESID 363 (G): N 104.958 104.958 105.272 -0.314 RESID 363 (G): C 176.323 176.323 174.494 1.829 RESID 363 (G): CA 46.839 46.839 46.110 0.729 RESID 363 (G): H 8.334 8.334 7.933 0.401 RESID 364 (W): N 125.066 125.066 123.050 2.016 RESID 364 (W): HA 4.226 4.226 4.577 -0.351 RESID 364 (W): C 176.509 176.509 177.732 -1.223 RESID 364 (W): CA 61.489 61.489 59.406 2.083 RESID 364 (W): CB 27.876 27.876 30.556 -2.680 RESID 364 (W): H 7.833 7.833 7.846 -0.013 RESID 365 (A): N 120.030 120.030 124.045 -4.015 RESID 365 (A): HA 2.994 2.994 3.355 -0.361 RESID 365 (A): C 179.186 179.186 178.825 0.361 RESID 365 (A): CA 55.001 55.001 55.289 -0.288 RESID 365 (A): CB 17.088 17.088 18.113 -1.026 RESID 365 (A): H 7.701 7.701 8.999 -1.298 RESID 366 (K): N 115.064 115.064 114.147 0.917 RESID 366 (K): HA 4.033 4.033 4.069 -0.036 RESID 366 (K): C 180.830 180.830 177.559 3.271 RESID 366 (K): CA 58.991 58.991 57.848 1.143 RESID 366 (K): CB 32.350 32.350 32.259 0.091 RESID 366 (K): H 7.562 7.562 7.652 -0.090 RESID 367 (K): N 123.180 123.180 119.652 3.528 RESID 367 (K): HA 3.907 3.907 4.174 -0.267 RESID 367 (K): C 178.319 178.319 177.655 0.664 RESID 367 (K): CA 59.044 59.044 57.954 1.090 RESID 367 (K): CB 32.066 32.066 33.176 -1.110 RESID 367 (K): H 8.067 8.067 7.771 0.296 RESID 368 (E): N 114.882 114.882 116.461 -1.579 RESID 368 (E): HA 3.917 3.917 3.976 -0.059 RESID 368 (E): C 174.639 174.639 176.067 -1.428 RESID 368 (E): CA 55.016 55.016 57.463 -2.447 RESID 368 (E): CB 27.677 27.677 29.078 -1.401 RESID 368 (E): H 7.488 7.488 7.497 -0.009 RESID 369 (N): N 114.944 114.944 113.623 1.321 RESID 369 (N): HA 4.272 4.272 4.207 0.065 RESID 369 (N): C 174.759 174.759 174.515 0.244 RESID 369 (N): CA 53.704 53.704 53.678 0.026 RESID 369 (N): CB 37.059 37.059 36.057 1.002 RESID 369 (N): H 7.772 7.772 7.659 0.113 RESID 370 (L): N 116.008 116.008 118.946 -2.938 RESID 370 (L): HA 4.120 4.120 3.979 0.141 RESID 370 (L): C 177.056 177.056 176.533 0.523 RESID 370 (L): CA 55.118 55.118 55.430 -0.312 RESID 370 (L): CB 41.917 41.917 40.754 1.163 RESID 370 (L): H 7.463 7.463 7.195 0.268 RESID 371 (K): N 120.012 120.012 125.373 -5.361 RESID 371 (K): HA 4.560 4.560 4.550 0.010 RESID 371 (K): C 176.481 176.481 176.466 0.015 RESID 371 (K): CA 55.329 55.329 55.708 -0.379 RESID 371 (K): CB 34.555 34.555 34.201 0.354 RESID 371 (K): H 8.518 8.518 8.420 0.098 RESID 372 (N): N 117.610 117.610 120.967 -3.357 RESID 372 (N): HA 4.514 4.514 4.315 0.199 RESID 372 (N): C 173.445 173.445 173.516 -0.071 RESID 372 (N): CA 53.437 53.437 54.393 -0.956 RESID 372 (N): CB 37.932 37.932 36.951 0.981 RESID 372 (N): H 8.734 8.734 8.836 -0.102 RESID 373 (Y): N 117.151 117.151 114.810 2.341 RESID 373 (Y): HA 5.395 5.395 5.248 0.147 RESID 373 (Y): C 173.549 173.549 174.295 -0.746 RESID 373 (Y): CA 55.782 55.782 56.379 -0.597 RESID 373 (Y): CB 40.411 40.411 40.578 -0.167 RESID 373 (Y): H 7.570 7.570 7.441 0.129 RESID 374 (V): N 120.887 120.887 122.422 -1.535 RESID 374 (V): HA 4.298 4.298 4.349 -0.051 RESID 374 (V): C 174.289 174.289 174.608 -0.319 RESID 374 (V): CA 61.714 61.714 62.083 -0.369 RESID 374 (V): CB 36.584 36.584 33.930 2.654 RESID 374 (V): H 9.140 9.140 8.921 0.219 RESID 375 (V): N 126.060 126.060 128.175 -2.115 RESID 375 (V): HA 5.415 5.415 4.476 0.939 RESID 375 (V): C 175.803 175.803 175.561 0.242 RESID 375 (V): CA 60.656 60.656 61.177 -0.521 RESID 375 (V): CB 32.736 32.736 32.890 -0.154 RESID 375 (V): H 8.600 8.600 8.485 0.115 RESID 376 (Y): N 125.706 125.706 125.823 -0.117 RESID 376 (Y): HA 5.422 5.422 5.024 0.398 RESID 376 (Y): C 172.139 172.139 173.396 -1.257 RESID 376 (Y): CA 55.129 55.129 55.812 -0.683 RESID 376 (Y): CB 41.657 41.657 39.775 1.882 RESID 376 (Y): H 9.292 9.292 8.234 1.058 RESID 377 (E): N 122.063 122.063 120.207 1.856 RESID 377 (E): HA 4.714 4.714 3.262 1.452 RESID 377 (E): C 175.011 175.011 175.179 -0.168 RESID 377 (E): CA 55.143 55.143 55.724 -0.581 RESID 377 (E): CB 32.659 32.659 29.792 2.867 RESID 377 (E): H 8.758 8.758 8.563 0.195 RESID 378 (T): N 122.855 122.855 114.805 8.050 RESID 378 (T): HA 4.848 4.848 4.527 0.321 RESID 378 (T): C 173.550 173.550 172.850 0.700 RESID 378 (T): CA 58.732 58.732 60.055 -1.323 RESID 378 (T): CB 70.181 70.181 71.108 -0.927 RESID 378 (T): H 9.160 9.160 7.271 1.889 RESID 379 (T): N 116.629 116.629 115.689 0.940 RESID 379 (T): HA 5.145 5.145 4.589 0.556 RESID 379 (T): C 173.973 173.973 173.371 0.602 RESID 379 (T): CA 60.517 60.517 62.314 -1.797 RESID 379 (T): CB 71.582 71.582 70.059 1.523 RESID 379 (T): H 8.677 8.677 8.407 0.270 RESID 380 (R): N 124.546 124.546 126.238 -1.692 RESID 380 (R): HA 4.308 4.308 4.625 -0.317 RESID 380 (R): C 176.074 176.074 175.158 0.916 RESID 380 (R): CA 55.510 55.510 55.406 0.104 RESID 380 (R): CB 32.473 32.473 32.854 -0.381 RESID 380 (R): H 9.117 9.117 8.144 0.973 RESID 381 (N): HA 4.306 4.306 4.523 -0.217 RESID 381 (N): C 175.444 175.444 175.286 0.158 RESID 381 (N): CA 54.237 54.237 52.916 1.321 RESID 381 (N): CB 37.213 37.213 37.090 0.123 RESID 382 (G): N 103.015 103.015 103.985 -0.970 RESID 382 (G): C 173.488 173.488 173.997 -0.509 RESID 382 (G): CA 45.473 45.473 45.902 -0.429 RESID 382 (G): H 8.639 8.639 8.718 -0.079 RESID 383 (Q): N 119.903 119.903 117.773 2.130 RESID 383 (Q): HA 5.000 5.000 4.598 0.402 RESID 383 (Q): C 172.730 172.730 173.553 -0.823 RESID 383 (Q): CA 52.691 52.691 52.362 0.329 RESID 383 (Q): CB 30.711 30.711 30.636 0.075 RESID 383 (Q): H 7.697 7.697 7.371 0.326 RESID 384 (P): HA 4.614 4.614 4.345 0.269 RESID 384 (P): C 175.576 175.576 175.600 -0.024 RESID 384 (P): CA 64.002 64.002 63.255 0.747 RESID 384 (P): CB 32.545 32.545 31.756 0.788 RESID 385 (W): N 126.621 126.621 125.997 0.624 RESID 385 (W): HA 4.511 4.511 5.009 -0.498 RESID 385 (W): C 172.096 172.096 173.733 -1.637 RESID 385 (W): CA 56.082 56.082 55.744 0.338 RESID 385 (W): CB 34.174 34.174 33.253 0.921 RESID 385 (W): H 8.063 8.063 7.879 0.184 RESID 386 (Y): N 124.129 124.129 125.225 -1.096 RESID 386 (Y): HA 5.218 5.218 4.252 0.966 RESID 386 (Y): C 173.544 173.544 174.286 -0.742 RESID 386 (Y): CA 56.769 56.769 56.706 0.063 RESID 386 (Y): CB 40.433 40.433 37.410 3.023 RESID 386 (Y): H 7.954 7.954 7.799 0.155 RESID 387 (V): N 121.167 121.167 122.163 -0.996 RESID 387 (V): HA 3.863 3.863 4.145 -0.282 RESID 387 (V): C 172.675 172.675 174.164 -1.489 RESID 387 (V): CA 61.257 61.257 60.359 0.898 RESID 387 (V): CB 34.133 34.133 33.928 0.205 RESID 387 (V): H 8.409 8.409 7.335 1.074 RESID 388 (L): N 127.479 127.479 125.275 2.204 RESID 388 (L): HA 5.423 5.423 4.789 0.634 RESID 388 (L): CA 53.496 53.496 53.801 -0.305 RESID 388 (L): CB 44.755 44.755 44.774 -0.019 RESID 388 (L): H 8.200 8.200 8.748 -0.548 RESID 389 (V): N 120.778 120.778 119.201 1.577 RESID 389 (V): HA 5.840 5.840 4.472 1.368 RESID 389 (V): C 174.934 174.934 174.190 0.744 RESID 389 (V): CA 57.827 57.827 61.007 -3.180 RESID 389 (V): CB 33.693 33.693 35.899 -2.206 RESID 389 (V): H 9.314 9.314 8.474 0.840 RESID 390 (S): N 113.588 113.588 122.842 -9.254 RESID 390 (S): HA 4.850 4.850 4.834 0.016 RESID 390 (S): C 174.691 174.691 174.981 -0.290 RESID 390 (S): CA 58.213 58.213 57.348 0.865 RESID 390 (S): CB 66.007 66.007 62.806 3.201 RESID 390 (S): H 8.803 8.803 8.621 0.182 RESID 391 (G): N 115.161 115.161 115.247 -0.086 RESID 391 (G): C 172.208 172.208 173.027 -0.819 RESID 391 (G): CA 44.325 44.325 45.678 -1.353 RESID 391 (G): H 8.436 8.436 7.928 0.508 RESID 392 (V): N 117.033 117.033 121.329 -4.296 RESID 392 (V): HA 4.480 4.480 4.210 0.270 RESID 392 (V): C 174.635 174.635 174.767 -0.132 RESID 392 (V): CA 62.203 62.203 61.872 0.331 RESID 392 (V): CB 34.237 34.237 33.808 0.429 RESID 392 (V): H 7.188 7.188 7.764 -0.576 RESID 393 (Y): N 124.867 124.867 126.767 -1.900 RESID 393 (Y): HA 4.801 4.801 4.553 0.248 RESID 393 (Y): C 175.550 175.550 177.007 -1.457 RESID 393 (Y): CA 56.285 56.285 58.108 -1.823 RESID 393 (Y): CB 42.543 42.543 39.179 3.364 RESID 393 (Y): H 9.517 9.517 8.335 1.182 RESID 394 (A): N 124.217 124.217 126.798 -2.581 RESID 394 (A): HA 2.771 2.771 3.841 -1.070 RESID 394 (A): C 175.911 175.911 177.538 -1.627 RESID 394 (A): CA 53.257 53.257 54.675 -1.418 RESID 394 (A): CB 19.021 19.021 18.913 0.108 RESID 394 (A): H 8.984 8.984 8.738 0.246 RESID 395 (S): N 106.325 106.325 110.002 -3.677 RESID 395 (S): HA 4.769 4.769 4.692 0.077 RESID 395 (S): C 173.686 173.686 174.510 -0.824 RESID 395 (S): CA 56.031 56.031 57.057 -1.026 RESID 395 (S): CB 66.773 66.773 64.674 2.099 RESID 395 (S): H 7.251 7.251 7.691 -0.440 RESID 396 (K): N 123.531 123.531 125.053 -1.522 RESID 396 (K): HA 2.894 2.894 3.502 -0.608 RESID 396 (K): C 178.040 178.040 177.720 0.320 RESID 396 (K): CA 59.543 59.543 59.493 0.050 RESID 396 (K): CB 31.636 31.636 31.897 -0.261 RESID 396 (K): H 8.742 8.742 8.025 0.717 RESID 397 (E): N 118.740 118.740 118.819 -0.079 RESID 397 (E): HA 3.814 3.814 3.937 -0.123 RESID 397 (E): C 179.136 179.136 178.235 0.901 RESID 397 (E): CA 60.077 60.077 58.995 1.082 RESID 397 (E): CB 28.748 28.748 29.521 -0.773 RESID 397 (E): H 8.529 8.529 7.507 1.022 RESID 398 (E): N 119.987 119.987 117.006 2.981 RESID 398 (E): HA 3.835 3.835 4.380 -0.545 RESID 398 (E): C 178.564 178.564 178.197 0.367 RESID 398 (E): CA 59.362 59.362 56.668 2.694 RESID 398 (E): CB 30.431 30.431 30.105 0.326 RESID 398 (E): H 7.804 7.804 8.233 -0.429 RESID 399 (A): N 122.630 122.630 122.366 0.264 RESID 399 (A): HA 2.588 2.588 3.763 -1.175 RESID 399 (A): C 177.764 177.764 178.654 -0.890 RESID 399 (A): CA 54.361 54.361 53.574 0.787 RESID 399 (A): CB 17.665 17.665 18.412 -0.747 RESID 399 (A): H 7.294 7.294 7.849 -0.555 RESID 400 (K): N 115.403 115.403 118.442 -3.039 RESID 400 (K): HA 3.770 3.770 3.974 -0.204 RESID 400 (K): C 180.700 180.700 178.196 2.504 RESID 400 (K): CA 59.542 59.542 58.694 0.848 RESID 400 (K): CB 31.833 31.833 32.294 -0.461 RESID 400 (K): H 8.001 8.001 7.617 0.384 RESID 401 (K): N 119.756 119.756 118.561 1.195 RESID 401 (K): HA 3.969 3.969 4.214 -0.245 RESID 401 (K): C 178.347 178.347 177.900 0.447 RESID 401 (K): CA 58.976 58.976 57.873 1.103 RESID 401 (K): CB 32.298 32.298 32.497 -0.199 RESID 401 (K): H 7.788 7.788 7.444 0.344 RESID 402 (A): N 120.725 120.725 123.070 -2.345 RESID 402 (A): HA 4.143 4.143 3.870 0.273 RESID 402 (A): C 180.118 180.118 178.881 1.237 RESID 402 (A): CA 53.772 53.772 55.307 -1.535 RESID 402 (A): CB 18.469 18.469 17.353 1.116 RESID 402 (A): H 7.334 7.334 7.446 -0.112 RESID 403 (V): N 120.431 120.431 117.388 3.043 RESID 403 (V): HA 3.362 3.362 3.692 -0.330 RESID 403 (V): C 177.205 177.205 177.774 -0.569 RESID 403 (V): CA 66.728 66.728 65.748 0.980 RESID 403 (V): CB 31.733 31.733 30.996 0.737 RESID 403 (V): H 7.480 7.480 7.994 -0.514 RESID 404 (S): N 110.126 110.126 113.785 -3.659 RESID 404 (S): HA 4.143 4.143 4.179 -0.036 RESID 404 (S): C 174.813 174.813 175.739 -0.926 RESID 404 (S): CA 60.751 60.751 61.451 -0.700 RESID 404 (S): CB 63.287 63.287 62.978 0.309 RESID 404 (S): H 7.326 7.326 7.915 -0.589 RESID 405 (T): N 110.438 110.438 114.718 -4.280 RESID 405 (T): HA 4.461 4.461 4.106 0.355 RESID 405 (T): C 175.081 175.081 175.528 -0.447 RESID 405 (T): CA 61.761 61.761 63.902 -2.141 RESID 405 (T): CB 69.795 69.795 69.063 0.732 RESID 405 (T): H 7.634 7.634 7.502 0.132 RESID 406 (L): N 123.244 123.244 121.639 1.605 RESID 406 (L): HA 4.640 4.640 4.229 0.411 RESID 406 (L): C 174.599 174.599 175.941 -1.342 RESID 406 (L): CA 53.295 53.295 54.000 -0.705 RESID 406 (L): CB 40.709 40.709 41.328 -0.619 RESID 406 (L): H 7.478 7.478 7.447 0.031 RESID 407 (P): HA 4.493 4.493 4.536 -0.043 RESID 407 (P): C 177.743 177.743 177.258 0.485 RESID 407 (P): CA 63.144 63.144 62.285 0.859 RESID 407 (P): CB 32.921 32.921 32.481 0.440 RESID 408 (A): N 128.809 128.809 122.365 6.444 RESID 408 (A): HA 3.946 3.946 4.060 -0.114 RESID 408 (A): C 180.517 180.517 179.264 1.253 RESID 408 (A): CA 56.505 56.505 55.657 0.848 RESID 408 (A): CB 18.345 18.345 18.078 0.267 RESID 408 (A): H 9.168 9.168 8.604 0.564 RESID 409 (D): N 116.520 116.520 119.094 -2.574 RESID 409 (D): HA 4.462 4.462 4.420 0.042 RESID 409 (D): C 178.081 178.081 178.545 -0.464 RESID 409 (D): CA 56.935 56.935 57.593 -0.657 RESID 409 (D): CB 40.359 40.359 39.957 0.402 RESID 409 (D): H 9.359 9.359 8.684 0.675 RESID 410 (V): N 117.452 117.452 118.164 -0.712 RESID 410 (V): HA 4.089 4.089 4.088 0.001 RESID 410 (V): C 178.675 178.675 178.555 0.120 RESID 410 (V): CA 64.875 64.875 65.788 -0.913 RESID 410 (V): CB 31.285 31.285 31.846 -0.561 RESID 410 (V): H 7.355 7.355 7.886 -0.531 RESID 411 (Q): N 119.387 119.387 120.081 -0.694 RESID 411 (Q): HA 3.644 3.644 4.005 -0.361 RESID 411 (Q): C 179.168 179.168 178.704 0.464 RESID 411 (Q): CA 60.712 60.712 58.842 1.870 RESID 411 (Q): CB 28.510 28.510 28.532 -0.022 RESID 411 (Q): H 8.271 8.271 8.521 -0.250 RESID 412 (A): N 118.634 118.634 123.419 -4.785 RESID 412 (A): HA 4.265 4.265 4.179 0.086 RESID 412 (A): C 177.949 177.949 178.607 -0.658 RESID 412 (A): CA 53.941 53.941 54.706 -0.765 RESID 412 (A): CB 18.327 18.327 18.463 -0.136 RESID 412 (A): H 7.794 7.794 8.592 -0.798 RESID 413 (K): N 115.842 115.842 115.535 0.307 RESID 413 (K): HA 4.332 4.332 4.133 0.199 RESID 413 (K): C 175.829 175.829 176.099 -0.270 RESID 413 (K): CA 55.370 55.370 55.368 0.001 RESID 413 (K): CB 31.484 31.484 31.189 0.295 RESID 413 (K): H 7.398 7.398 7.533 -0.135 RESID 414 (N): N 113.776 113.776 115.920 -2.144 RESID 414 (N): HA 4.536 4.536 4.518 0.018 RESID 414 (N): C 171.075 171.075 173.301 -2.226 RESID 414 (N): CA 54.063 54.063 52.783 1.280 RESID 414 (N): CB 37.081 37.081 37.432 -0.351 RESID 414 (N): H 8.178 8.178 7.649 0.529 RESID 415 (P): HA 5.002 5.002 4.541 0.461 RESID 415 (P): C 175.682 175.682 176.582 -0.900 RESID 415 (P): CA 63.490 63.490 63.322 0.168 RESID 415 (P): CB 33.585 33.585 32.277 1.308 RESID 416 (W): N 117.925 117.925 121.094 -3.169 RESID 416 (W): HA 5.017 5.017 4.937 0.080 RESID 416 (W): C 173.607 173.607 174.881 -1.274 RESID 416 (W): CA 53.995 53.995 54.886 -0.891 RESID 416 (W): CB 31.507 31.507 30.317 1.190 RESID 416 (W): H 7.921 7.921 8.016 -0.095 RESID 417 (A): N 123.924 123.924 126.276 -2.352 RESID 417 (A): HA 4.755 4.755 4.056 0.699 RESID 417 (A): C 174.171 174.171 176.151 -1.980 RESID 417 (A): CA 51.637 51.637 52.575 -0.938 RESID 417 (A): CB 19.468 19.468 19.506 -0.038 RESID 417 (A): H 8.878 8.878 8.395 0.483 RESID 418 (K): N 129.441 129.441 120.663 8.778 RESID 418 (K): HA 5.021 5.021 4.192 0.829 RESID 418 (K): C 173.451 173.451 173.328 0.123 RESID 418 (K): CA 52.564 52.564 53.192 -0.628 RESID 418 (K): CB 36.983 36.983 33.156 3.827 RESID 418 (K): H 9.235 9.235 8.388 0.847 RESID 419 (P): HA 3.764 3.764 3.734 0.030 RESID 419 (P): C 178.893 178.893 177.678 1.215 RESID 419 (P): CA 62.895 62.895 63.388 -0.493 RESID 419 (P): CB 32.720 32.720 32.026 0.694 RESID 420 (L): N 126.746 126.746 125.357 1.389 RESID 420 (L): HA 3.803 3.803 3.900 -0.097 RESID 420 (L): C 179.040 179.040 178.446 0.594 RESID 420 (L): CA 57.368 57.368 57.115 0.253 RESID 420 (L): CB 39.941 39.941 41.954 -2.013 RESID 420 (L): H 9.179 9.179 7.924 1.255 RESID 421 (R): N 118.262 118.262 115.708 2.554 RESID 421 (R): HA 4.059 4.059 4.019 0.040 RESID 421 (R): C 178.140 178.140 176.669 1.471 RESID 421 (R): CA 59.093 59.093 57.779 1.314 RESID 421 (R): CB 29.956 29.956 29.698 0.258 RESID 421 (R): H 8.014 8.014 8.286 -0.272 RESID 422 (Q): N 116.539 116.539 117.352 -0.813 RESID 422 (Q): HA 4.210 4.210 4.279 -0.069 RESID 422 (Q): C 177.594 177.594 177.555 0.039 RESID 422 (Q): CA 57.733 57.733 57.645 0.089 RESID 422 (Q): CB 29.178 29.178 29.918 -0.740 RESID 422 (Q): H 7.258 7.258 8.046 -0.788 RESID 423 (V): N 119.665 119.665 120.951 -1.286 RESID 423 (V): HA 3.548 3.548 3.738 -0.190 RESID 423 (V): C 177.040 177.040 176.725 0.315 RESID 423 (V): CA 65.447 65.447 65.455 -0.008 RESID 423 (V): CB 32.553 32.553 31.543 1.010 RESID 423 (V): H 7.090 7.090 8.414 -1.324 RESID 424 (Q): N 115.032 115.032 118.300 -3.268 RESID 424 (Q): HA 3.565 3.565 4.052 -0.487 RESID 424 (Q): C 177.994 177.994 177.011 0.983 RESID 424 (Q): CA 58.883 58.883 57.700 1.183 RESID 424 (Q): CB 27.060 27.060 27.420 -0.360 RESID 424 (Q): H 8.553 8.553 7.811 0.742 RESID 425 (A): N 120.742 120.742 122.989 -2.247 RESID 425 (A): HA 4.158 4.158 4.097 0.061 RESID 425 (A): C 178.545 178.545 178.708 -0.163 RESID 425 (A): CA 54.275 54.275 54.497 -0.222 RESID 425 (A): CB 18.322 18.322 18.499 -0.177 RESID 425 (A): H 7.366 7.366 8.281 -0.915 RESID 426 (D): N 117.066 117.066 118.312 -1.246 RESID 426 (D): HA 4.708 4.708 4.597 0.111 RESID 426 (D): C 176.876 176.876 176.551 0.325 RESID 426 (D): CA 55.223 55.223 55.434 -0.211 RESID 426 (D): CB 42.500 42.500 42.565 -0.065 RESID 426 (D): H 7.628 7.628 7.998 -0.370 RESID 427 (L): N 119.853 119.853 118.422 1.431 RESID 427 (L): HA 4.299 4.299 4.502 -0.203 RESID 427 (L): C 176.118 176.118 174.726 1.392 RESID 427 (L): CA 54.986 54.986 54.776 0.210 RESID 427 (L): CB 42.078 42.078 45.156 -3.078 RESID 427 (L): H 7.242 7.242 7.720 -0.478 N HA C CA CB H RESID 325 (G): 3.179 ----- -0.385 -0.284 ----- 0.064 RESID 326 (S): 2.111 -0.189 1.202 0.406 0.822 0.494 RESID 332 (H): ----- 0.000 0.644 -0.605 -0.078 ----- RESID 333 (G): 0.515 ----- -0.798 0.049 ----- 0.176 RESID 334 (S): -2.738 0.428 -1.036 0.274 0.504 0.154 RESID 335 (N): 2.836 0.576 -0.153 -1.291 0.970 0.518 RESID 336 (N): 1.216 0.321 2.332 -1.114 -0.151 0.052 RESID 337 (N): 2.544 -0.144 2.239 1.634 -1.027 -0.001 RESID 338 (G): 3.378 ----- 0.408 1.074 ----- -0.030 RESID 339 (S): 1.489 -0.058 0.706 -0.199 -0.275 -0.361 RESID 340 (L): 2.671 -0.098 -0.124 0.316 0.452 -0.206 RESID 341 (K): -1.922 -0.341 -1.848 0.305 0.308 0.519 RESID 342 (S): -6.033 0.092 0.473 -0.790 2.274 -0.692 RESID 343 (A): 3.470 -0.265 -0.534 0.623 -1.220 -1.020 RESID 344 (P): ----- -0.207 1.044 0.471 -0.412 ----- RESID 345 (S): -3.361 -0.208 -1.402 -0.183 0.338 -0.052 RESID 346 (S): -4.327 0.072 0.821 -2.503 0.735 -0.464 RESID 347 (H): 4.204 -0.221 -1.248 1.376 1.087 0.450 RESID 348 (Y): -5.580 0.302 -1.065 0.787 2.176 1.141 RESID 349 (T): 2.304 0.363 -0.701 -2.370 1.721 0.968 RESID 350 (L): -0.247 0.932 -0.774 -1.927 2.403 -0.013 RESID 351 (Q): 5.700 -0.286 -0.575 1.316 -3.427 0.635 RESID 352 (L): -1.589 -0.204 1.602 1.340 0.211 0.510 RESID 353 (S): -2.411 0.029 -0.455 -0.637 0.329 -0.226 RESID 354 (S): -2.539 0.536 0.203 0.232 0.138 0.145 RESID 355 (S): -2.628 -0.116 -0.310 -0.702 0.455 1.913 RESID 356 (S): 0.676 -0.727 0.863 0.692 0.247 -0.207 RESID 357 (N): 1.904 -0.053 -1.312 -0.524 0.291 0.069 RESID 358 (Y): 1.689 -0.904 0.162 0.248 -1.073 -0.592 RESID 359 (D): -0.598 0.198 1.794 -0.136 -0.188 -0.657 RESID 360 (N): 3.394 -0.123 0.768 0.190 -0.346 -0.281 RESID 361 (L): 1.267 -0.095 -0.174 -0.226 0.504 -0.578 RESID 362 (N): -0.934 -0.106 -0.762 0.029 1.241 0.442 RESID 363 (G): -0.314 ----- 1.829 0.729 ----- 0.401 RESID 364 (W): 2.016 -0.351 -1.223 2.083 -2.680 -0.013 RESID 365 (A): -4.015 -0.361 0.361 -0.288 -1.026 -1.298 RESID 366 (K): 0.917 -0.036 3.271 1.143 0.091 -0.090 RESID 367 (K): 3.528 -0.267 0.664 1.090 -1.110 0.296 RESID 368 (E): -1.579 -0.059 -1.428 -2.447 -1.401 -0.009 RESID 369 (N): 1.321 0.065 0.244 0.026 1.002 0.113 RESID 370 (L): -2.938 0.141 0.523 -0.312 1.163 0.268 RESID 371 (K): -5.361 0.010 0.015 -0.379 0.354 0.098 RESID 372 (N): -3.357 0.199 -0.071 -0.956 0.981 -0.102 RESID 373 (Y): 2.341 0.147 -0.746 -0.597 -0.167 0.129 RESID 374 (V): -1.535 -0.051 -0.319 -0.369 2.654 0.219 RESID 375 (V): -2.115 0.939 0.242 -0.521 -0.154 0.115 RESID 376 (Y): -0.117 0.398 -1.257 -0.683 1.882 1.058 RESID 377 (E): 1.856 1.452 -0.168 -0.581 2.867 0.195 RESID 378 (T): 8.050 0.321 0.700 -1.323 -0.927 1.889 RESID 379 (T): 0.940 0.556 0.602 -1.797 1.523 0.270 RESID 380 (R): -1.692 -0.317 0.916 0.104 -0.381 0.973 RESID 381 (N): ----- -0.217 0.158 1.321 0.123 ----- RESID 382 (G): -0.970 ----- -0.509 -0.429 ----- -0.079 RESID 383 (Q): 2.130 0.402 -0.823 0.329 0.075 0.326 RESID 384 (P): ----- 0.269 -0.024 0.747 0.788 ----- RESID 385 (W): 0.624 -0.498 -1.637 0.338 0.921 0.184 RESID 386 (Y): -1.096 0.966 -0.742 0.063 3.023 0.155 RESID 387 (V): -0.996 -0.282 -1.489 0.898 0.205 1.074 RESID 388 (L): 2.204 0.634 ----- -0.305 -0.019 -0.548 RESID 389 (V): 1.577 1.368 0.744 -3.180 -2.206 0.840 RESID 390 (S): -9.254 0.016 -0.290 0.865 3.201 0.182 RESID 391 (G): -0.086 ----- -0.819 -1.353 ----- 0.508 RESID 392 (V): -4.296 0.270 -0.132 0.331 0.429 -0.576 RESID 393 (Y): -1.900 0.248 -1.457 -1.823 3.364 1.182 RESID 394 (A): -2.581 -1.070 -1.627 -1.418 0.108 0.246 RESID 395 (S): -3.677 0.077 -0.824 -1.026 2.099 -0.440 RESID 396 (K): -1.522 -0.608 0.320 0.050 -0.261 0.717 RESID 397 (E): -0.079 -0.123 0.901 1.082 -0.773 1.022 RESID 398 (E): 2.981 -0.545 0.367 2.694 0.326 -0.429 RESID 399 (A): 0.264 -1.175 -0.890 0.787 -0.747 -0.555 RESID 400 (K): -3.039 -0.204 2.504 0.848 -0.461 0.384 RESID 401 (K): 1.195 -0.245 0.447 1.103 -0.199 0.344 RESID 402 (A): -2.345 0.273 1.237 -1.535 1.116 -0.112 RESID 403 (V): 3.043 -0.330 -0.569 0.980 0.737 -0.514 RESID 404 (S): -3.659 -0.036 -0.926 -0.700 0.309 -0.589 RESID 405 (T): -4.280 0.355 -0.447 -2.141 0.732 0.132 RESID 406 (L): 1.605 0.411 -1.342 -0.705 -0.619 0.031 RESID 407 (P): ----- -0.043 0.485 0.859 0.440 ----- RESID 408 (A): 6.444 -0.114 1.253 0.848 0.267 0.564 RESID 409 (D): -2.574 0.042 -0.464 -0.657 0.402 0.675 RESID 410 (V): -0.712 0.001 0.120 -0.913 -0.561 -0.531 RESID 411 (Q): -0.694 -0.361 0.464 1.870 -0.022 -0.250 RESID 412 (A): -4.785 0.086 -0.658 -0.765 -0.136 -0.798 RESID 413 (K): 0.307 0.199 -0.270 0.001 0.295 -0.135 RESID 414 (N): -2.144 0.018 -2.226 1.280 -0.351 0.529 RESID 415 (P): ----- 0.461 -0.900 0.168 1.308 ----- RESID 416 (W): -3.169 0.080 -1.274 -0.891 1.190 -0.095 RESID 417 (A): -2.352 0.699 -1.980 -0.938 -0.038 0.483 RESID 418 (K): 8.778 0.829 0.123 -0.628 3.827 0.847 RESID 419 (P): ----- 0.030 1.215 -0.493 0.694 ----- RESID 420 (L): 1.389 -0.097 0.594 0.253 -2.013 1.255 RESID 421 (R): 2.554 0.040 1.471 1.314 0.258 -0.272 RESID 422 (Q): -0.813 -0.069 0.039 0.089 -0.740 -0.788 RESID 423 (V): -1.286 -0.190 0.315 -0.008 1.010 -1.324 RESID 424 (Q): -3.268 -0.487 0.983 1.183 -0.360 0.742 RESID 425 (A): -2.247 0.061 -0.163 -0.222 -0.177 -0.915 RESID 426 (D): -1.246 0.111 0.325 -0.211 -0.065 -0.370 RESID 427 (L): 1.431 -0.203 1.392 0.210 -3.078 -0.478 DATA CS_STAT_INFO N RMS: 3.059 ppm Count: 92 Average Difference: 0.202 +/- 3.069 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 105 Average Difference: -0.061 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 98 Average Difference: 0.014 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 99 Average Difference: 0.084 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 93 Average Difference: -0.320 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 92 Average Difference: -0.108 +/- 0.613 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 123.115 -1.232 RESID 324 (R): HA 4.344 4.344 4.428 -0.084 RESID 324 (R): C 176.887 176.887 177.765 -0.878 RESID 324 (R): CA 56.505 56.505 55.848 0.657 RESID 324 (R): CB 30.734 30.734 30.839 -0.105 RESID 324 (R): H 8.373 8.373 8.063 0.310 RESID 325 (G): N 111.231 111.231 111.409 -0.178 RESID 325 (G): C 174.037 174.037 174.153 -0.116 RESID 325 (G): CA 45.228 45.228 44.611 0.617 RESID 325 (G): H 8.683 8.683 8.747 -0.064 RESID 326 (S): N 115.541 115.541 115.315 0.226 RESID 326 (S): HA 4.377 4.377 4.384 -0.007 RESID 326 (S): C 174.454 174.454 174.987 -0.533 RESID 326 (S): CA 58.315 58.315 58.684 -0.369 RESID 326 (S): CB 63.902 63.902 63.954 -0.052 RESID 326 (S): H 8.237 8.237 7.583 0.654 RESID 332 (H): HA 4.580 4.580 4.458 0.122 RESID 332 (H): C 175.292 175.292 175.651 -0.359 RESID 332 (H): CA 55.946 55.946 54.541 1.405 RESID 332 (H): CB 30.123 30.123 29.846 0.277 RESID 333 (G): N 110.527 110.527 108.578 1.949 RESID 333 (G): C 174.126 174.126 174.911 -0.785 RESID 333 (G): CA 45.327 45.327 46.027 -0.700 RESID 333 (G): H 8.540 8.540 8.535 0.005 RESID 334 (S): N 115.752 115.752 113.304 2.448 RESID 334 (S): HA 4.436 4.436 3.963 0.473 RESID 334 (S): C 174.538 174.538 173.175 1.363 RESID 334 (S): CA 58.486 58.486 59.657 -1.171 RESID 334 (S): CB 63.927 63.927 62.851 1.076 RESID 334 (S): H 8.356 8.356 8.267 0.089 RESID 335 (N): N 120.410 120.410 116.650 3.760 RESID 335 (N): HA 4.729 4.729 4.693 0.036 RESID 335 (N): C 175.116 175.116 173.750 1.366 RESID 335 (N): CA 53.386 53.386 52.113 1.273 RESID 335 (N): CB 38.668 38.668 38.851 -0.183 RESID 335 (N): H 8.575 8.575 7.276 1.299 RESID 336 (N): N 119.094 119.094 119.091 0.003 RESID 336 (N): HA 4.729 4.729 4.375 0.354 RESID 336 (N): C 175.395 175.395 174.272 1.123 RESID 336 (N): CA 53.385 53.385 54.025 -0.640 RESID 336 (N): CB 38.669 38.669 37.138 1.531 RESID 336 (N): H 8.447 8.447 8.771 -0.324 RESID 337 (N): N 118.915 118.915 120.975 -2.060 RESID 337 (N): HA 4.534 4.534 4.863 -0.329 RESID 337 (N): C 176.390 176.390 174.129 2.261 RESID 337 (N): CA 53.991 53.991 53.537 0.454 RESID 337 (N): CB 38.621 38.621 39.049 -0.428 RESID 337 (N): H 8.446 8.446 8.793 -0.347 RESID 338 (G): N 108.851 108.851 106.724 2.127 RESID 338 (G): C 175.459 175.459 175.097 0.362 RESID 338 (G): CA 46.752 46.752 45.221 1.531 RESID 338 (G): H 8.454 8.454 8.315 0.139 RESID 339 (S): N 116.218 116.218 117.185 -0.967 RESID 339 (S): HA 4.229 4.229 4.146 0.083 RESID 339 (S): C 175.869 175.869 175.593 0.276 RESID 339 (S): CA 59.759 59.759 60.896 -1.137 RESID 339 (S): CB 62.973 62.973 62.988 -0.015 RESID 339 (S): H 8.170 8.170 8.675 -0.505 RESID 340 (L): N 121.515 121.515 121.859 -0.344 RESID 340 (L): HA 4.002 4.002 4.076 -0.074 RESID 340 (L): C 178.399 178.399 178.914 -0.515 RESID 340 (L): CA 57.151 57.151 57.829 -0.678 RESID 340 (L): CB 42.076 42.076 41.281 0.795 RESID 340 (L): H 7.790 7.790 7.750 0.040 RESID 341 (K): N 117.145 117.145 117.456 -0.311 RESID 341 (K): HA 3.808 3.808 3.929 -0.121 RESID 341 (K): C 176.960 176.960 178.254 -1.294 RESID 341 (K): CA 59.192 59.192 58.744 0.448 RESID 341 (K): CB 32.793 32.793 31.662 1.131 RESID 341 (K): H 7.893 7.893 8.365 -0.472 RESID 342 (S): N 110.377 110.377 113.919 -3.542 RESID 342 (S): HA 4.369 4.369 4.232 0.137 RESID 342 (S): C 173.735 173.735 175.288 -1.553 RESID 342 (S): CA 58.141 58.141 59.438 -1.297 RESID 342 (S): CB 63.900 63.900 63.433 0.467 RESID 342 (S): H 7.546 7.546 7.630 -0.084 RESID 343 (A): N 125.662 125.662 126.248 -0.586 RESID 343 (A): HA 4.362 4.362 4.497 -0.135 RESID 343 (A): C 174.051 174.051 175.332 -1.281 RESID 343 (A): CA 50.572 50.572 49.453 1.119 RESID 343 (A): CB 18.134 18.134 18.637 -0.503 RESID 343 (A): H 6.852 6.852 7.957 -1.105 RESID 344 (P): HA 4.238 4.238 4.348 -0.110 RESID 344 (P): C 178.184 178.184 176.432 1.752 RESID 344 (P): CA 63.082 63.082 62.673 0.409 RESID 344 (P): CB 31.604 31.604 31.082 0.521 RESID 345 (S): N 118.662 118.662 119.940 -1.278 RESID 345 (S): HA 3.825 3.825 4.110 -0.285 RESID 345 (S): C 174.231 174.231 175.082 -0.851 RESID 345 (S): CA 60.892 60.892 58.877 2.015 RESID 345 (S): CB 63.223 63.223 62.843 0.380 RESID 345 (S): H 8.566 8.566 8.020 0.546 RESID 346 (S): N 111.938 111.938 115.592 -3.654 RESID 346 (S): HA 4.383 4.383 4.165 0.218 RESID 346 (S): C 175.152 175.152 174.939 0.213 RESID 346 (S): CA 58.247 58.247 60.223 -1.976 RESID 346 (S): CB 63.958 63.958 62.504 1.454 RESID 346 (S): H 7.675 7.675 8.112 -0.437 RESID 347 (H): N 122.882 122.882 120.973 1.909 RESID 347 (H): HA 4.850 4.850 4.536 0.314 RESID 347 (H): C 173.574 173.574 174.342 -0.768 RESID 347 (H): CA 56.075 56.075 56.008 0.067 RESID 347 (H): CB 31.848 31.848 30.393 1.455 RESID 347 (H): H 7.628 7.628 7.115 0.513 RESID 348 (Y): N 117.921 117.921 122.177 -4.256 RESID 348 (Y): HA 4.989 4.989 4.653 0.336 RESID 348 (Y): C 174.086 174.086 175.225 -1.139 RESID 348 (Y): CA 58.187 58.187 58.215 -0.028 RESID 348 (Y): CB 43.834 43.834 41.890 1.944 RESID 348 (Y): H 9.606 9.606 8.607 1.000 RESID 349 (T): N 115.914 115.914 115.397 0.517 RESID 349 (T): HA 5.027 5.027 4.739 0.288 RESID 349 (T): C 172.904 172.904 173.387 -0.483 RESID 349 (T): CA 58.835 58.835 61.769 -2.934 RESID 349 (T): CB 70.587 70.587 69.462 1.125 RESID 349 (T): H 8.974 8.974 8.473 0.501 RESID 350 (L): N 123.392 123.392 127.388 -3.996 RESID 350 (L): HA 4.989 4.989 4.227 0.762 RESID 350 (L): C 176.111 176.111 176.462 -0.351 RESID 350 (L): CA 53.098 53.098 55.854 -2.756 RESID 350 (L): CB 44.870 44.870 42.236 2.634 RESID 350 (L): H 8.249 8.249 8.759 -0.510 RESID 351 (Q): N 122.797 122.797 116.682 6.115 RESID 351 (Q): HA 4.553 4.553 4.611 -0.058 RESID 351 (Q): C 175.435 175.435 175.326 0.109 RESID 351 (Q): CA 55.943 55.943 54.858 1.085 RESID 351 (Q): CB 27.231 27.231 30.864 -3.633 RESID 351 (Q): H 8.915 8.915 8.199 0.716 RESID 352 (L): N 125.239 125.239 123.690 1.549 RESID 352 (L): HA 4.367 4.367 4.642 -0.275 RESID 352 (L): C 177.250 177.250 176.305 0.945 RESID 352 (L): CA 56.101 56.101 55.335 0.766 RESID 352 (L): CB 43.100 43.100 43.214 -0.114 RESID 352 (L): H 8.920 8.920 8.991 -0.071 RESID 353 (S): N 106.816 106.816 109.956 -3.140 RESID 353 (S): HA 4.493 4.493 4.519 -0.026 RESID 353 (S): C 171.831 171.831 172.186 -0.355 RESID 353 (S): CA 57.160 57.160 58.027 -0.867 RESID 353 (S): CB 64.360 64.360 63.751 0.609 RESID 353 (S): H 7.548 7.548 7.575 -0.027 RESID 354 (S): N 113.518 113.518 116.596 -3.078 RESID 354 (S): HA 5.026 5.026 4.205 0.821 RESID 354 (S): C 172.512 172.512 171.593 0.919 RESID 354 (S): CA 57.285 57.285 57.380 -0.095 RESID 354 (S): CB 65.347 65.347 65.273 0.074 RESID 354 (S): H 8.127 8.127 8.214 -0.087 RESID 355 (S): N 114.624 114.624 115.429 -0.805 RESID 355 (S): HA 4.106 4.106 4.329 -0.223 RESID 355 (S): C 171.639 171.639 172.795 -1.156 RESID 355 (S): CA 57.276 57.276 57.749 -0.473 RESID 355 (S): CB 64.539 64.539 64.688 -0.149 RESID 355 (S): H 8.616 8.616 6.639 1.977 RESID 356 (S): N 116.467 116.467 113.891 2.576 RESID 356 (S): HA 4.241 4.241 5.115 -0.874 RESID 356 (S): C 173.820 173.820 173.050 0.770 RESID 356 (S): CA 59.074 59.074 58.333 0.741 RESID 356 (S): CB 63.741 63.741 63.674 0.067 RESID 356 (S): H 8.132 8.132 8.584 -0.452 RESID 357 (N): N 122.206 122.206 119.788 2.418 RESID 357 (N): HA 4.921 4.921 5.136 -0.215 RESID 357 (N): C 172.965 172.965 173.921 -0.956 RESID 357 (N): CA 52.447 52.447 53.453 -1.006 RESID 357 (N): CB 40.925 40.925 41.118 -0.193 RESID 357 (N): H 8.511 8.511 8.363 0.148 RESID 358 (Y): N 127.519 127.519 125.666 1.853 RESID 358 (Y): HA 2.972 2.972 3.726 -0.754 RESID 358 (Y): C 176.522 176.522 176.215 0.307 RESID 358 (Y): CA 61.969 61.969 62.387 -0.418 RESID 358 (Y): CB 37.711 37.711 38.516 -0.805 RESID 358 (Y): H 8.002 8.002 8.893 -0.891 RESID 359 (D): N 118.658 118.658 119.444 -0.786 RESID 359 (D): HA 4.144 4.144 4.291 -0.147 RESID 359 (D): C 179.804 179.804 178.397 1.407 RESID 359 (D): CA 57.503 57.503 58.017 -0.513 RESID 359 (D): CB 40.178 40.178 40.438 -0.260 RESID 359 (D): H 8.033 8.033 8.697 -0.664 RESID 360 (N): N 119.802 119.802 116.960 2.842 RESID 360 (N): HA 4.303 4.303 4.541 -0.238 RESID 360 (N): C 177.720 177.720 177.485 0.235 RESID 360 (N): CA 55.450 55.450 55.544 -0.094 RESID 360 (N): CB 37.763 37.763 38.316 -0.553 RESID 360 (N): H 8.380 8.380 8.340 0.040 RESID 361 (L): N 121.625 121.625 120.963 0.662 RESID 361 (L): HA 4.097 4.097 4.171 -0.074 RESID 361 (L): C 177.738 177.738 178.019 -0.281 RESID 361 (L): CA 57.565 57.565 58.185 -0.620 RESID 361 (L): CB 42.728 42.728 41.955 0.773 RESID 361 (L): H 7.243 7.243 7.720 -0.477 RESID 362 (N): N 116.601 116.601 117.845 -1.244 RESID 362 (N): HA 4.145 4.145 4.188 -0.043 RESID 362 (N): C 177.253 177.253 177.556 -0.303 RESID 362 (N): CA 56.527 56.527 56.603 -0.076 RESID 362 (N): CB 39.326 39.326 38.244 1.082 RESID 362 (N): H 8.284 8.284 8.370 -0.086 RESID 363 (G): N 104.958 104.958 108.495 -3.537 RESID 363 (G): C 176.323 176.323 174.970 1.353 RESID 363 (G): CA 46.839 46.839 46.863 -0.024 RESID 363 (G): H 8.334 8.334 7.989 0.345 RESID 364 (W): N 125.066 125.066 123.681 1.385 RESID 364 (W): HA 4.226 4.226 4.302 -0.076 RESID 364 (W): C 176.509 176.509 178.460 -1.951 RESID 364 (W): CA 61.489 61.489 60.224 1.266 RESID 364 (W): CB 27.876 27.876 29.986 -2.110 RESID 364 (W): H 7.833 7.833 7.790 0.043 RESID 365 (A): N 120.030 120.030 122.796 -2.766 RESID 365 (A): HA 2.994 2.994 3.474 -0.480 RESID 365 (A): C 179.186 179.186 178.817 0.369 RESID 365 (A): CA 55.001 55.001 55.020 -0.019 RESID 365 (A): CB 17.088 17.088 18.103 -1.015 RESID 365 (A): H 7.701 7.701 8.967 -1.266 RESID 366 (K): N 115.064 115.064 115.602 -0.538 RESID 366 (K): HA 4.033 4.033 4.079 -0.046 RESID 366 (K): C 180.830 180.830 177.410 3.420 RESID 366 (K): CA 58.991 58.991 57.507 1.484 RESID 366 (K): CB 32.350 32.350 32.288 0.062 RESID 366 (K): H 7.562 7.562 7.930 -0.368 RESID 367 (K): N 123.180 123.180 120.123 3.057 RESID 367 (K): HA 3.907 3.907 4.123 -0.216 RESID 367 (K): C 178.319 178.319 177.787 0.532 RESID 367 (K): CA 59.044 59.044 58.212 0.832 RESID 367 (K): CB 32.066 32.066 33.197 -1.131 RESID 367 (K): H 8.067 8.067 7.814 0.253 RESID 368 (E): N 114.882 114.882 116.291 -1.409 RESID 368 (E): HA 3.917 3.917 4.017 -0.100 RESID 368 (E): C 174.639 174.639 175.987 -1.348 RESID 368 (E): CA 55.016 55.016 56.765 -1.749 RESID 368 (E): CB 27.677 27.677 29.016 -1.339 RESID 368 (E): H 7.488 7.488 7.274 0.214 RESID 369 (N): N 114.944 114.944 115.977 -1.033 RESID 369 (N): HA 4.272 4.272 4.212 0.060 RESID 369 (N): C 174.759 174.759 174.456 0.303 RESID 369 (N): CA 53.704 53.704 53.464 0.240 RESID 369 (N): CB 37.059 37.059 37.203 -0.144 RESID 369 (N): H 7.772 7.772 7.662 0.110 RESID 370 (L): N 116.008 116.008 118.734 -2.726 RESID 370 (L): HA 4.120 4.120 3.955 0.165 RESID 370 (L): C 177.056 177.056 176.438 0.618 RESID 370 (L): CA 55.118 55.118 55.381 -0.263 RESID 370 (L): CB 41.917 41.917 41.103 0.814 RESID 370 (L): H 7.463 7.463 7.091 0.372 RESID 371 (K): N 120.012 120.012 123.662 -3.650 RESID 371 (K): HA 4.560 4.560 4.442 0.118 RESID 371 (K): C 176.481 176.481 176.536 -0.055 RESID 371 (K): CA 55.329 55.329 55.843 -0.514 RESID 371 (K): CB 34.555 34.555 33.348 1.207 RESID 371 (K): H 8.518 8.518 8.309 0.209 RESID 372 (N): N 117.610 117.610 119.417 -1.807 RESID 372 (N): HA 4.514 4.514 4.420 0.094 RESID 372 (N): C 173.445 173.445 173.284 0.161 RESID 372 (N): CA 53.437 53.437 53.834 -0.397 RESID 372 (N): CB 37.932 37.932 38.512 -0.580 RESID 372 (N): H 8.734 8.734 8.903 -0.169 RESID 373 (Y): N 117.151 117.151 116.105 1.046 RESID 373 (Y): HA 5.395 5.395 5.140 0.255 RESID 373 (Y): C 173.549 173.549 173.806 -0.257 RESID 373 (Y): CA 55.782 55.782 56.066 -0.284 RESID 373 (Y): CB 40.411 40.411 40.276 0.135 RESID 373 (Y): H 7.570 7.570 7.574 -0.004 RESID 374 (V): N 120.887 120.887 122.920 -2.033 RESID 374 (V): HA 4.298 4.298 4.281 0.017 RESID 374 (V): C 174.289 174.289 175.382 -1.093 RESID 374 (V): CA 61.714 61.714 61.845 -0.131 RESID 374 (V): CB 36.584 36.584 33.654 2.930 RESID 374 (V): H 9.140 9.140 8.731 0.409 RESID 375 (V): N 126.060 126.060 128.175 -2.115 RESID 375 (V): HA 5.415 5.415 4.166 1.249 RESID 375 (V): C 175.803 175.803 175.771 0.032 RESID 375 (V): CA 60.656 60.656 62.751 -2.095 RESID 375 (V): CB 32.736 32.736 31.999 0.737 RESID 375 (V): H 8.600 8.600 8.476 0.124 RESID 376 (Y): N 125.706 125.706 124.426 1.280 RESID 376 (Y): HA 5.422 5.422 4.908 0.514 RESID 376 (Y): C 172.139 172.139 173.571 -1.432 RESID 376 (Y): CA 55.129 55.129 55.040 0.089 RESID 376 (Y): CB 41.657 41.657 40.463 1.194 RESID 376 (Y): H 9.292 9.292 8.029 1.263 RESID 377 (E): N 122.063 122.063 120.812 1.251 RESID 377 (E): HA 4.714 4.714 3.854 0.860 RESID 377 (E): C 175.011 175.011 175.604 -0.593 RESID 377 (E): CA 55.143 55.143 56.235 -1.092 RESID 377 (E): CB 32.659 32.659 30.120 2.539 RESID 377 (E): H 8.758 8.758 8.699 0.059 RESID 378 (T): N 122.855 122.855 120.329 2.526 RESID 378 (T): HA 4.848 4.848 4.674 0.174 RESID 378 (T): C 173.550 173.550 173.063 0.487 RESID 378 (T): CA 58.732 58.732 60.553 -1.821 RESID 378 (T): CB 70.181 70.181 72.229 -2.048 RESID 378 (T): H 9.160 9.160 8.362 0.798 RESID 379 (T): N 116.629 116.629 113.445 3.184 RESID 379 (T): HA 5.145 5.145 4.603 0.542 RESID 379 (T): C 173.973 173.973 173.676 0.297 RESID 379 (T): CA 60.517 60.517 61.370 -0.853 RESID 379 (T): CB 71.582 71.582 69.506 2.076 RESID 379 (T): H 8.677 8.677 8.520 0.157 RESID 380 (R): N 124.546 124.546 126.700 -2.154 RESID 380 (R): HA 4.308 4.308 4.559 -0.251 RESID 380 (R): C 176.074 176.074 175.560 0.514 RESID 380 (R): CA 55.510 55.510 55.408 0.102 RESID 380 (R): CB 32.473 32.473 32.453 0.020 RESID 380 (R): H 9.117 9.117 8.134 0.983 RESID 381 (N): HA 4.306 4.306 4.541 -0.235 RESID 381 (N): C 175.444 175.444 175.570 -0.126 RESID 381 (N): CA 54.237 54.237 53.362 0.875 RESID 381 (N): CB 37.213 37.213 37.614 -0.401 RESID 382 (G): N 103.015 103.015 105.008 -1.993 RESID 382 (G): C 173.488 173.488 173.595 -0.107 RESID 382 (G): CA 45.473 45.473 45.832 -0.359 RESID 382 (G): H 8.639 8.639 8.696 -0.057 RESID 383 (Q): N 119.903 119.903 117.370 2.533 RESID 383 (Q): HA 5.000 5.000 4.570 0.430 RESID 383 (Q): C 172.730 172.730 173.553 -0.823 RESID 383 (Q): CA 52.691 52.691 52.526 0.165 RESID 383 (Q): CB 30.711 30.711 30.663 0.048 RESID 383 (Q): H 7.697 7.697 7.485 0.212 RESID 384 (P): HA 4.614 4.614 4.361 0.253 RESID 384 (P): C 175.576 175.576 175.591 -0.015 RESID 384 (P): CA 64.002 64.002 63.176 0.826 RESID 384 (P): CB 32.545 32.545 31.893 0.651 RESID 385 (W): N 126.621 126.621 125.475 1.146 RESID 385 (W): HA 4.511 4.511 4.772 -0.261 RESID 385 (W): C 172.096 172.096 172.878 -0.782 RESID 385 (W): CA 56.082 56.082 55.492 0.590 RESID 385 (W): CB 34.174 34.174 33.487 0.687 RESID 385 (W): H 8.063 8.063 8.595 -0.532 RESID 386 (Y): N 124.129 124.129 120.410 3.719 RESID 386 (Y): HA 5.218 5.218 4.547 0.671 RESID 386 (Y): C 173.544 173.544 174.172 -0.628 RESID 386 (Y): CA 56.769 56.769 55.197 1.571 RESID 386 (Y): CB 40.433 40.433 37.700 2.733 RESID 386 (Y): H 7.954 7.954 6.895 1.059 RESID 387 (V): N 121.167 121.167 122.097 -0.930 RESID 387 (V): HA 3.863 3.863 4.474 -0.611 RESID 387 (V): C 172.675 172.675 174.997 -2.322 RESID 387 (V): CA 61.257 61.257 61.181 0.076 RESID 387 (V): CB 34.133 34.133 33.201 0.932 RESID 387 (V): H 8.409 8.409 7.253 1.156 RESID 388 (L): N 127.479 127.479 129.286 -1.807 RESID 388 (L): HA 5.423 5.423 4.765 0.658 RESID 388 (L): CA 53.496 53.496 53.543 -0.047 RESID 388 (L): CB 44.755 44.755 42.394 2.361 RESID 388 (L): H 8.200 8.200 8.668 -0.468 RESID 389 (V): N 120.778 120.778 118.708 2.070 RESID 389 (V): HA 5.840 5.840 4.526 1.314 RESID 389 (V): C 174.934 174.934 176.120 -1.186 RESID 389 (V): CA 57.827 57.827 61.097 -3.271 RESID 389 (V): CB 33.693 33.693 33.687 0.007 RESID 389 (V): H 9.314 9.314 8.144 1.170 RESID 390 (S): N 113.588 113.588 119.331 -5.743 RESID 390 (S): HA 4.850 4.850 4.673 0.177 RESID 390 (S): C 174.691 174.691 175.327 -0.636 RESID 390 (S): CA 58.213 58.213 57.245 0.969 RESID 390 (S): CB 66.007 66.007 62.501 3.506 RESID 390 (S): H 8.803 8.803 8.392 0.411 RESID 391 (G): N 115.161 115.161 113.022 2.139 RESID 391 (G): C 172.208 172.208 172.668 -0.460 RESID 391 (G): CA 44.325 44.325 45.857 -1.532 RESID 391 (G): H 8.436 8.436 8.139 0.297 RESID 392 (V): N 117.033 117.033 117.664 -0.631 RESID 392 (V): HA 4.480 4.480 4.456 0.024 RESID 392 (V): C 174.635 174.635 174.361 0.274 RESID 392 (V): CA 62.203 62.203 60.054 2.149 RESID 392 (V): CB 34.237 34.237 33.279 0.958 RESID 392 (V): H 7.188 7.188 7.712 -0.524 RESID 393 (Y): N 124.867 124.867 124.744 0.123 RESID 393 (Y): HA 4.801 4.801 4.527 0.274 RESID 393 (Y): C 175.550 175.550 176.362 -0.812 RESID 393 (Y): CA 56.285 56.285 57.598 -1.313 RESID 393 (Y): CB 42.543 42.543 38.249 4.294 RESID 393 (Y): H 9.517 9.517 8.089 1.428 RESID 394 (A): N 124.217 124.217 127.369 -3.152 RESID 394 (A): HA 2.771 2.771 3.875 -1.104 RESID 394 (A): C 175.911 175.911 177.131 -1.220 RESID 394 (A): CA 53.257 53.257 53.865 -0.609 RESID 394 (A): CB 19.021 19.021 18.808 0.213 RESID 394 (A): H 8.984 8.984 8.675 0.309 RESID 395 (S): N 106.325 106.325 110.035 -3.710 RESID 395 (S): HA 4.769 4.769 4.621 0.148 RESID 395 (S): C 173.686 173.686 174.146 -0.460 RESID 395 (S): CA 56.031 56.031 57.349 -1.318 RESID 395 (S): CB 66.773 66.773 65.293 1.480 RESID 395 (S): H 7.251 7.251 7.529 -0.278 RESID 396 (K): N 123.531 123.531 122.417 1.114 RESID 396 (K): HA 2.894 2.894 3.865 -0.971 RESID 396 (K): C 178.040 178.040 177.713 0.327 RESID 396 (K): CA 59.543 59.543 58.588 0.955 RESID 396 (K): CB 31.636 31.636 32.030 -0.394 RESID 396 (K): H 8.742 8.742 8.840 -0.098 RESID 397 (E): N 118.740 118.740 119.914 -1.174 RESID 397 (E): HA 3.814 3.814 4.017 -0.203 RESID 397 (E): C 179.136 179.136 178.793 0.343 RESID 397 (E): CA 60.077 60.077 59.086 0.991 RESID 397 (E): CB 28.748 28.748 28.709 0.039 RESID 397 (E): H 8.529 8.529 8.538 -0.009 RESID 398 (E): N 119.987 119.987 118.935 1.052 RESID 398 (E): HA 3.835 3.835 4.084 -0.249 RESID 398 (E): C 178.564 178.564 178.328 0.236 RESID 398 (E): CA 59.362 59.362 58.598 0.764 RESID 398 (E): CB 30.431 30.431 28.643 1.788 RESID 398 (E): H 7.804 7.804 8.759 -0.955 RESID 399 (A): N 122.630 122.630 121.848 0.782 RESID 399 (A): HA 2.588 2.588 2.974 -0.386 RESID 399 (A): C 177.764 177.764 178.827 -1.063 RESID 399 (A): CA 54.361 54.361 54.585 -0.224 RESID 399 (A): CB 17.665 17.665 17.908 -0.243 RESID 399 (A): H 7.294 7.294 7.482 -0.188 RESID 400 (K): N 115.403 115.403 118.928 -3.525 RESID 400 (K): HA 3.770 3.770 3.865 -0.095 RESID 400 (K): C 180.700 180.700 179.509 1.191 RESID 400 (K): CA 59.542 59.542 59.281 0.261 RESID 400 (K): CB 31.833 31.833 32.171 -0.338 RESID 400 (K): H 8.001 8.001 7.556 0.445 RESID 401 (K): N 119.756 119.756 118.491 1.265 RESID 401 (K): HA 3.969 3.969 3.974 -0.005 RESID 401 (K): C 178.347 178.347 179.120 -0.773 RESID 401 (K): CA 58.976 58.976 58.924 0.052 RESID 401 (K): CB 32.298 32.298 31.755 0.543 RESID 401 (K): H 7.788 7.788 7.529 0.259 RESID 402 (A): N 120.725 120.725 122.102 -1.377 RESID 402 (A): HA 4.143 4.143 4.173 -0.030 RESID 402 (A): C 180.118 180.118 179.948 0.170 RESID 402 (A): CA 53.772 53.772 54.498 -0.726 RESID 402 (A): CB 18.469 18.469 18.305 0.164 RESID 402 (A): H 7.334 7.334 7.503 -0.169 RESID 403 (V): N 120.431 120.431 118.286 2.145 RESID 403 (V): HA 3.362 3.362 3.601 -0.239 RESID 403 (V): C 177.205 177.205 177.993 -0.788 RESID 403 (V): CA 66.728 66.728 66.246 0.482 RESID 403 (V): CB 31.733 31.733 30.937 0.796 RESID 403 (V): H 7.480 7.480 8.368 -0.888 RESID 404 (S): N 110.126 110.126 111.190 -1.064 RESID 404 (S): HA 4.143 4.143 4.315 -0.172 RESID 404 (S): C 174.813 174.813 175.335 -0.522 RESID 404 (S): CA 60.751 60.751 59.901 0.850 RESID 404 (S): CB 63.287 63.287 63.202 0.085 RESID 404 (S): H 7.326 7.326 7.678 -0.352 RESID 405 (T): N 110.438 110.438 114.340 -3.902 RESID 405 (T): HA 4.461 4.461 4.345 0.116 RESID 405 (T): C 175.081 175.081 174.079 1.002 RESID 405 (T): CA 61.761 61.761 62.333 -0.572 RESID 405 (T): CB 69.795 69.795 68.328 1.467 RESID 405 (T): H 7.634 7.634 8.023 -0.389 RESID 406 (L): N 123.244 123.244 123.198 0.046 RESID 406 (L): HA 4.640 4.640 4.852 -0.212 RESID 406 (L): C 174.599 174.599 174.820 -0.221 RESID 406 (L): CA 53.295 53.295 51.357 1.938 RESID 406 (L): CB 40.709 40.709 42.732 -2.023 RESID 406 (L): H 7.478 7.478 7.314 0.164 RESID 407 (P): HA 4.493 4.493 4.521 -0.028 RESID 407 (P): C 177.743 177.743 177.376 0.367 RESID 407 (P): CA 63.144 63.144 62.447 0.698 RESID 407 (P): CB 32.921 32.921 32.531 0.390 RESID 408 (A): N 128.809 128.809 123.155 5.654 RESID 408 (A): HA 3.946 3.946 3.997 -0.051 RESID 408 (A): C 180.517 180.517 179.397 1.120 RESID 408 (A): CA 56.505 56.505 55.693 0.812 RESID 408 (A): CB 18.345 18.345 18.862 -0.517 RESID 408 (A): H 9.168 9.168 8.616 0.552 RESID 409 (D): N 116.520 116.520 118.113 -1.593 RESID 409 (D): HA 4.462 4.462 4.357 0.105 RESID 409 (D): C 178.081 178.081 178.578 -0.497 RESID 409 (D): CA 56.935 56.935 57.776 -0.841 RESID 409 (D): CB 40.359 40.359 40.312 0.047 RESID 409 (D): H 9.359 9.359 8.689 0.670 RESID 410 (V): N 117.452 117.452 118.637 -1.185 RESID 410 (V): HA 4.089 4.089 4.119 -0.030 RESID 410 (V): C 178.675 178.675 178.562 0.113 RESID 410 (V): CA 64.875 64.875 65.697 -0.822 RESID 410 (V): CB 31.285 31.285 31.962 -0.677 RESID 410 (V): H 7.355 7.355 7.503 -0.148 RESID 411 (Q): N 119.387 119.387 117.368 2.019 RESID 411 (Q): HA 3.644 3.644 4.071 -0.427 RESID 411 (Q): C 179.168 179.168 177.963 1.205 RESID 411 (Q): CA 60.712 60.712 57.965 2.747 RESID 411 (Q): CB 28.510 28.510 28.042 0.468 RESID 411 (Q): H 8.271 8.271 8.387 -0.116 RESID 412 (A): N 118.634 118.634 122.173 -3.539 RESID 412 (A): HA 4.265 4.265 4.266 -0.001 RESID 412 (A): C 177.949 177.949 178.038 -0.089 RESID 412 (A): CA 53.941 53.941 53.980 -0.039 RESID 412 (A): CB 18.327 18.327 18.692 -0.365 RESID 412 (A): H 7.794 7.794 8.013 -0.219 RESID 413 (K): N 115.842 115.842 117.701 -1.859 RESID 413 (K): HA 4.332 4.332 4.118 0.214 RESID 413 (K): C 175.829 175.829 175.926 -0.097 RESID 413 (K): CA 55.370 55.370 55.667 -0.297 RESID 413 (K): CB 31.484 31.484 32.097 -0.613 RESID 413 (K): H 7.398 7.398 7.667 -0.269 RESID 414 (N): N 113.776 113.776 116.800 -3.024 RESID 414 (N): HA 4.536 4.536 4.575 -0.039 RESID 414 (N): C 171.075 171.075 173.288 -2.213 RESID 414 (N): CA 54.063 54.063 52.913 1.150 RESID 414 (N): CB 37.081 37.081 38.417 -1.336 RESID 414 (N): H 8.178 8.178 8.075 0.103 RESID 415 (P): HA 5.002 5.002 4.518 0.484 RESID 415 (P): C 175.682 175.682 175.451 0.231 RESID 415 (P): CA 63.490 63.490 63.217 0.274 RESID 415 (P): CB 33.585 33.585 32.264 1.321 RESID 416 (W): N 117.925 117.925 121.491 -3.566 RESID 416 (W): HA 5.017 5.017 4.915 0.102 RESID 416 (W): C 173.607 173.607 174.489 -0.882 RESID 416 (W): CA 53.995 53.995 54.693 -0.698 RESID 416 (W): CB 31.507 31.507 30.468 1.039 RESID 416 (W): H 7.921 7.921 8.354 -0.433 RESID 417 (A): N 123.924 123.924 126.521 -2.597 RESID 417 (A): HA 4.755 4.755 4.140 0.615 RESID 417 (A): C 174.171 174.171 177.008 -2.837 RESID 417 (A): CA 51.637 51.637 51.889 -0.252 RESID 417 (A): CB 19.468 19.468 18.868 0.600 RESID 417 (A): H 8.878 8.878 8.335 0.543 RESID 418 (K): N 129.441 129.441 124.366 5.075 RESID 418 (K): HA 5.021 5.021 4.800 0.221 RESID 418 (K): C 173.451 173.451 174.140 -0.689 RESID 418 (K): CA 52.564 52.564 52.773 -0.209 RESID 418 (K): CB 36.983 36.983 31.385 5.598 RESID 418 (K): H 9.235 9.235 7.702 1.533 RESID 419 (P): HA 3.764 3.764 4.048 -0.284 RESID 419 (P): C 178.893 178.893 178.108 0.785 RESID 419 (P): CA 62.895 62.895 62.753 0.142 RESID 419 (P): CB 32.720 32.720 32.231 0.489 RESID 420 (L): N 126.746 126.746 123.458 3.288 RESID 420 (L): HA 3.803 3.803 3.862 -0.059 RESID 420 (L): C 179.040 179.040 178.778 0.262 RESID 420 (L): CA 57.368 57.368 57.736 -0.368 RESID 420 (L): CB 39.941 39.941 41.192 -1.251 RESID 420 (L): H 9.179 9.179 8.464 0.715 RESID 421 (R): N 118.262 118.262 118.623 -0.361 RESID 421 (R): HA 4.059 4.059 4.192 -0.133 RESID 421 (R): C 178.140 178.140 177.409 0.731 RESID 421 (R): CA 59.093 59.093 58.139 0.954 RESID 421 (R): CB 29.956 29.956 29.601 0.355 RESID 421 (R): H 8.014 8.014 8.007 0.007 RESID 422 (Q): N 116.539 116.539 117.538 -0.999 RESID 422 (Q): HA 4.210 4.210 4.330 -0.120 RESID 422 (Q): C 177.594 177.594 177.703 -0.109 RESID 422 (Q): CA 57.733 57.733 57.496 0.237 RESID 422 (Q): CB 29.178 29.178 29.649 -0.471 RESID 422 (Q): H 7.258 7.258 8.088 -0.830 RESID 423 (V): N 119.665 119.665 122.189 -2.524 RESID 423 (V): HA 3.548 3.548 3.679 -0.131 RESID 423 (V): C 177.040 177.040 176.979 0.061 RESID 423 (V): CA 65.447 65.447 65.339 0.108 RESID 423 (V): CB 32.553 32.553 31.599 0.955 RESID 423 (V): H 7.090 7.090 8.296 -1.206 RESID 424 (Q): N 115.032 115.032 117.801 -2.769 RESID 424 (Q): HA 3.565 3.565 3.996 -0.431 RESID 424 (Q): C 177.994 177.994 176.623 1.371 RESID 424 (Q): CA 58.883 58.883 57.917 0.966 RESID 424 (Q): CB 27.060 27.060 28.172 -1.111 RESID 424 (Q): H 8.553 8.553 7.712 0.841 RESID 425 (A): N 120.742 120.742 121.969 -1.227 RESID 425 (A): HA 4.158 4.158 4.122 0.036 RESID 425 (A): C 178.545 178.545 178.299 0.246 RESID 425 (A): CA 54.275 54.275 54.537 -0.262 RESID 425 (A): CB 18.322 18.322 19.005 -0.683 RESID 425 (A): H 7.366 7.366 7.944 -0.578 RESID 426 (D): N 117.066 117.066 118.920 -1.854 RESID 426 (D): HA 4.708 4.708 4.646 0.062 RESID 426 (D): C 176.876 176.876 176.772 0.104 RESID 426 (D): CA 55.223 55.223 55.273 -0.050 RESID 426 (D): CB 42.500 42.500 41.710 0.790 RESID 426 (D): H 7.628 7.628 7.791 -0.163 RESID 427 (L): N 119.853 119.853 121.741 -1.888 RESID 427 (L): HA 4.299 4.299 4.148 0.151 RESID 427 (L): C 176.118 176.118 175.259 0.859 RESID 427 (L): CA 54.986 54.986 56.336 -1.350 RESID 427 (L): CB 42.078 42.078 41.895 0.182 RESID 427 (L): H 7.242 7.242 7.678 -0.436 N HA C CA CB H RESID 325 (G): -0.178 ----- -0.116 0.617 ----- -0.064 RESID 326 (S): 0.226 -0.007 -0.533 -0.369 -0.052 0.654 RESID 332 (H): ----- 0.122 -0.359 1.405 0.277 ----- RESID 333 (G): 1.949 ----- -0.785 -0.700 ----- 0.005 RESID 334 (S): 2.448 0.473 1.363 -1.171 1.076 0.089 RESID 335 (N): 3.760 0.036 1.366 1.273 -0.183 1.299 RESID 336 (N): 0.003 0.354 1.123 -0.640 1.531 -0.324 RESID 337 (N): -2.060 -0.329 2.261 0.454 -0.428 -0.347 RESID 338 (G): 2.127 ----- 0.362 1.531 ----- 0.139 RESID 339 (S): -0.967 0.083 0.276 -1.137 -0.015 -0.505 RESID 340 (L): -0.344 -0.074 -0.515 -0.678 0.795 0.040 RESID 341 (K): -0.311 -0.121 -1.294 0.448 1.131 -0.472 RESID 342 (S): -3.542 0.137 -1.553 -1.297 0.467 -0.084 RESID 343 (A): -0.586 -0.135 -1.281 1.119 -0.503 -1.105 RESID 344 (P): ----- -0.110 1.752 0.409 0.521 ----- RESID 345 (S): -1.278 -0.285 -0.851 2.015 0.380 0.546 RESID 346 (S): -3.654 0.218 0.213 -1.976 1.454 -0.437 RESID 347 (H): 1.909 0.314 -0.768 0.067 1.455 0.513 RESID 348 (Y): -4.256 0.336 -1.139 -0.028 1.944 1.000 RESID 349 (T): 0.517 0.288 -0.483 -2.934 1.125 0.501 RESID 350 (L): -3.996 0.762 -0.351 -2.756 2.634 -0.510 RESID 351 (Q): 6.115 -0.058 0.109 1.085 -3.633 0.716 RESID 352 (L): 1.549 -0.275 0.945 0.766 -0.114 -0.071 RESID 353 (S): -3.140 -0.026 -0.355 -0.867 0.609 -0.027 RESID 354 (S): -3.078 0.821 0.919 -0.095 0.074 -0.087 RESID 355 (S): -0.805 -0.223 -1.156 -0.473 -0.149 1.977 RESID 356 (S): 2.576 -0.874 0.770 0.741 0.067 -0.452 RESID 357 (N): 2.418 -0.215 -0.956 -1.006 -0.193 0.148 RESID 358 (Y): 1.853 -0.754 0.307 -0.418 -0.805 -0.891 RESID 359 (D): -0.786 -0.147 1.407 -0.513 -0.260 -0.664 RESID 360 (N): 2.842 -0.238 0.235 -0.094 -0.553 0.040 RESID 361 (L): 0.662 -0.074 -0.281 -0.620 0.773 -0.477 RESID 362 (N): -1.244 -0.043 -0.303 -0.076 1.082 -0.086 RESID 363 (G): -3.537 ----- 1.353 -0.024 ----- 0.345 RESID 364 (W): 1.385 -0.076 -1.951 1.266 -2.110 0.043 RESID 365 (A): -2.766 -0.480 0.369 -0.019 -1.015 -1.266 RESID 366 (K): -0.538 -0.046 3.420 1.484 0.062 -0.368 RESID 367 (K): 3.057 -0.216 0.532 0.832 -1.131 0.253 RESID 368 (E): -1.409 -0.100 -1.348 -1.749 -1.339 0.214 RESID 369 (N): -1.033 0.060 0.303 0.240 -0.144 0.110 RESID 370 (L): -2.726 0.165 0.618 -0.263 0.814 0.372 RESID 371 (K): -3.650 0.118 -0.055 -0.514 1.207 0.209 RESID 372 (N): -1.807 0.094 0.161 -0.397 -0.580 -0.169 RESID 373 (Y): 1.046 0.255 -0.257 -0.284 0.135 -0.004 RESID 374 (V): -2.033 0.017 -1.093 -0.131 2.930 0.409 RESID 375 (V): -2.115 1.249 0.032 -2.095 0.737 0.124 RESID 376 (Y): 1.280 0.514 -1.432 0.089 1.194 1.263 RESID 377 (E): 1.251 0.860 -0.593 -1.092 2.539 0.059 RESID 378 (T): 2.526 0.174 0.487 -1.821 -2.048 0.798 RESID 379 (T): 3.184 0.542 0.297 -0.853 2.076 0.157 RESID 380 (R): -2.154 -0.251 0.514 0.102 0.020 0.983 RESID 381 (N): ----- -0.235 -0.126 0.875 -0.401 ----- RESID 382 (G): -1.993 ----- -0.107 -0.359 ----- -0.057 RESID 383 (Q): 2.533 0.430 -0.823 0.165 0.048 0.212 RESID 384 (P): ----- 0.253 -0.015 0.826 0.651 ----- RESID 385 (W): 1.146 -0.261 -0.782 0.590 0.687 -0.532 RESID 386 (Y): 3.719 0.671 -0.628 1.571 2.733 1.059 RESID 387 (V): -0.930 -0.611 -2.322 0.076 0.932 1.156 RESID 388 (L): -1.807 0.658 ----- -0.047 2.361 -0.468 RESID 389 (V): 2.070 1.314 -1.186 -3.271 0.007 1.170 RESID 390 (S): -5.743 0.177 -0.636 0.969 3.506 0.411 RESID 391 (G): 2.139 ----- -0.460 -1.532 ----- 0.297 RESID 392 (V): -0.631 0.024 0.274 2.149 0.958 -0.524 RESID 393 (Y): 0.123 0.274 -0.812 -1.313 4.294 1.428 RESID 394 (A): -3.152 -1.104 -1.220 -0.609 0.213 0.309 RESID 395 (S): -3.710 0.148 -0.460 -1.318 1.480 -0.278 RESID 396 (K): 1.114 -0.971 0.327 0.955 -0.394 -0.098 RESID 397 (E): -1.174 -0.203 0.343 0.991 0.039 -0.009 RESID 398 (E): 1.052 -0.249 0.236 0.764 1.788 -0.955 RESID 399 (A): 0.782 -0.386 -1.063 -0.224 -0.243 -0.188 RESID 400 (K): -3.525 -0.095 1.191 0.261 -0.338 0.445 RESID 401 (K): 1.265 -0.005 -0.773 0.052 0.543 0.259 RESID 402 (A): -1.377 -0.030 0.170 -0.726 0.164 -0.169 RESID 403 (V): 2.145 -0.239 -0.788 0.482 0.796 -0.888 RESID 404 (S): -1.064 -0.172 -0.522 0.850 0.085 -0.352 RESID 405 (T): -3.902 0.116 1.002 -0.572 1.467 -0.389 RESID 406 (L): 0.046 -0.212 -0.221 1.938 -2.023 0.164 RESID 407 (P): ----- -0.028 0.367 0.698 0.390 ----- RESID 408 (A): 5.654 -0.051 1.120 0.812 -0.517 0.552 RESID 409 (D): -1.593 0.105 -0.497 -0.841 0.047 0.670 RESID 410 (V): -1.185 -0.030 0.113 -0.822 -0.677 -0.148 RESID 411 (Q): 2.019 -0.427 1.205 2.747 0.468 -0.116 RESID 412 (A): -3.539 -0.001 -0.089 -0.039 -0.365 -0.219 RESID 413 (K): -1.859 0.214 -0.097 -0.297 -0.613 -0.269 RESID 414 (N): -3.024 -0.039 -2.213 1.150 -1.336 0.103 RESID 415 (P): ----- 0.484 0.231 0.274 1.321 ----- RESID 416 (W): -3.566 0.102 -0.882 -0.698 1.039 -0.433 RESID 417 (A): -2.597 0.615 -2.837 -0.252 0.600 0.543 RESID 418 (K): 5.075 0.221 -0.689 -0.209 5.598 1.533 RESID 419 (P): ----- -0.284 0.785 0.142 0.489 ----- RESID 420 (L): 3.288 -0.059 0.262 -0.368 -1.251 0.715 RESID 421 (R): -0.361 -0.133 0.731 0.954 0.355 0.007 RESID 422 (Q): -0.999 -0.120 -0.109 0.237 -0.471 -0.830 RESID 423 (V): -2.524 -0.131 0.061 0.108 0.955 -1.206 RESID 424 (Q): -2.769 -0.431 1.371 0.966 -1.111 0.841 RESID 425 (A): -1.227 0.036 0.246 -0.262 -0.683 -0.578 RESID 426 (D): -1.854 0.062 0.104 -0.050 0.790 -0.163 RESID 427 (L): -1.888 0.151 0.859 -1.350 0.182 -0.436 DATA CS_STAT_INFO N RMS: 2.472 ppm Count: 92 Average Difference: 0.374 +/- 2.457 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 105 Average Difference: -0.043 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.978 ppm Count: 98 Average Difference: 0.087 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 99 Average Difference: 0.041 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.386 ppm Count: 93 Average Difference: -0.412 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 92 Average Difference: -0.081 +/- 0.617 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 120.673 1.210 RESID 324 (R): HA 4.344 4.344 4.356 -0.012 RESID 324 (R): C 176.887 176.887 177.936 -1.049 RESID 324 (R): CA 56.505 56.505 56.783 -0.278 RESID 324 (R): CB 30.734 30.734 30.534 0.200 RESID 324 (R): H 8.373 8.373 8.653 -0.280 RESID 325 (G): N 111.231 111.231 106.647 4.584 RESID 325 (G): C 174.037 174.037 174.343 -0.306 RESID 325 (G): CA 45.228 45.228 45.323 -0.095 RESID 325 (G): H 8.683 8.683 8.446 0.237 RESID 326 (S): N 115.541 115.541 115.270 0.271 RESID 326 (S): HA 4.377 4.377 4.094 0.283 RESID 326 (S): C 174.454 174.454 173.371 1.083 RESID 326 (S): CA 58.315 58.315 59.508 -1.193 RESID 326 (S): CB 63.902 63.902 62.204 1.698 RESID 326 (S): H 8.237 8.237 8.029 0.208 RESID 332 (H): HA 4.580 4.580 3.966 0.614 RESID 332 (H): C 175.292 175.292 173.946 1.346 RESID 332 (H): CA 55.946 55.946 55.791 0.155 RESID 332 (H): CB 30.123 30.123 29.176 0.947 RESID 333 (G): N 110.527 110.527 108.412 2.115 RESID 333 (G): C 174.126 174.126 173.496 0.630 RESID 333 (G): CA 45.327 45.327 44.664 0.663 RESID 333 (G): H 8.540 8.540 8.224 0.316 RESID 334 (S): N 115.752 115.752 113.003 2.749 RESID 334 (S): HA 4.436 4.436 3.758 0.678 RESID 334 (S): C 174.538 174.538 174.154 0.384 RESID 334 (S): CA 58.486 58.486 58.004 0.482 RESID 334 (S): CB 63.927 63.927 62.668 1.259 RESID 334 (S): H 8.356 8.356 7.547 0.809 RESID 335 (N): N 120.410 120.410 122.826 -2.416 RESID 335 (N): HA 4.729 4.729 4.611 0.118 RESID 335 (N): C 175.116 175.116 174.946 0.170 RESID 335 (N): CA 53.386 53.386 53.484 -0.098 RESID 335 (N): CB 38.668 38.668 38.888 -0.220 RESID 335 (N): H 8.575 8.575 8.371 0.204 RESID 336 (N): N 119.094 119.094 118.895 0.199 RESID 336 (N): HA 4.729 4.729 4.145 0.584 RESID 336 (N): C 175.395 175.395 173.583 1.812 RESID 336 (N): CA 53.385 53.385 53.657 -0.272 RESID 336 (N): CB 38.669 38.669 38.103 0.566 RESID 336 (N): H 8.447 8.447 8.655 -0.208 RESID 337 (N): N 118.915 118.915 122.391 -3.476 RESID 337 (N): HA 4.534 4.534 4.723 -0.189 RESID 337 (N): C 176.390 176.390 175.125 1.265 RESID 337 (N): CA 53.991 53.991 53.268 0.723 RESID 337 (N): CB 38.621 38.621 39.434 -0.814 RESID 337 (N): H 8.446 8.446 8.231 0.215 RESID 338 (G): N 108.851 108.851 112.004 -3.153 RESID 338 (G): C 175.459 175.459 175.190 0.269 RESID 338 (G): CA 46.752 46.752 45.595 1.157 RESID 338 (G): H 8.454 8.454 8.542 -0.088 RESID 339 (S): N 116.218 116.218 115.285 0.933 RESID 339 (S): HA 4.229 4.229 4.441 -0.212 RESID 339 (S): C 175.869 175.869 175.118 0.751 RESID 339 (S): CA 59.759 59.759 59.037 0.722 RESID 339 (S): CB 62.973 62.973 63.149 -0.176 RESID 339 (S): H 8.170 8.170 8.017 0.153 RESID 340 (L): N 121.515 121.515 121.691 -0.176 RESID 340 (L): HA 4.002 4.002 4.076 -0.074 RESID 340 (L): C 178.399 178.399 178.642 -0.243 RESID 340 (L): CA 57.151 57.151 56.886 0.265 RESID 340 (L): CB 42.076 42.076 41.688 0.388 RESID 340 (L): H 7.790 7.790 7.847 -0.057 RESID 341 (K): N 117.145 117.145 120.766 -3.621 RESID 341 (K): HA 3.808 3.808 4.058 -0.250 RESID 341 (K): C 176.960 176.960 178.689 -1.729 RESID 341 (K): CA 59.192 59.192 58.994 0.198 RESID 341 (K): CB 32.793 32.793 32.341 0.452 RESID 341 (K): H 7.893 7.893 7.417 0.476 RESID 342 (S): N 110.377 110.377 115.876 -5.499 RESID 342 (S): HA 4.369 4.369 4.443 -0.074 RESID 342 (S): C 173.735 173.735 173.361 0.374 RESID 342 (S): CA 58.141 58.141 58.411 -0.270 RESID 342 (S): CB 63.900 63.900 61.925 1.974 RESID 342 (S): H 7.546 7.546 8.429 -0.883 RESID 343 (A): N 125.662 125.662 125.561 0.101 RESID 343 (A): HA 4.362 4.362 4.514 -0.152 RESID 343 (A): C 174.051 174.051 175.435 -1.384 RESID 343 (A): CA 50.572 50.572 49.513 1.059 RESID 343 (A): CB 18.134 18.134 18.835 -0.701 RESID 343 (A): H 6.852 6.852 7.413 -0.561 RESID 344 (P): HA 4.238 4.238 4.370 -0.132 RESID 344 (P): C 178.184 178.184 176.191 1.993 RESID 344 (P): CA 63.082 63.082 62.804 0.278 RESID 344 (P): CB 31.604 31.604 30.638 0.966 RESID 345 (S): N 118.662 118.662 118.402 0.260 RESID 345 (S): HA 3.825 3.825 4.126 -0.301 RESID 345 (S): C 174.231 174.231 174.984 -0.753 RESID 345 (S): CA 60.892 60.892 58.908 1.984 RESID 345 (S): CB 63.223 63.223 63.129 0.094 RESID 345 (S): H 8.566 8.566 7.988 0.578 RESID 346 (S): N 111.938 111.938 114.585 -2.647 RESID 346 (S): HA 4.383 4.383 4.360 0.023 RESID 346 (S): C 175.152 175.152 174.590 0.562 RESID 346 (S): CA 58.247 58.247 59.292 -1.045 RESID 346 (S): CB 63.958 63.958 63.055 0.903 RESID 346 (S): H 7.675 7.675 8.249 -0.574 RESID 347 (H): N 122.882 122.882 119.417 3.465 RESID 347 (H): HA 4.850 4.850 4.690 0.160 RESID 347 (H): C 173.574 173.574 174.354 -0.780 RESID 347 (H): CA 56.075 56.075 55.354 0.721 RESID 347 (H): CB 31.848 31.848 30.954 0.894 RESID 347 (H): H 7.628 7.628 7.218 0.410 RESID 348 (Y): N 117.921 117.921 119.434 -1.513 RESID 348 (Y): HA 4.989 4.989 4.615 0.374 RESID 348 (Y): C 174.086 174.086 174.955 -0.869 RESID 348 (Y): CA 58.187 58.187 57.210 0.977 RESID 348 (Y): CB 43.834 43.834 42.044 1.790 RESID 348 (Y): H 9.606 9.606 8.764 0.842 RESID 349 (T): N 115.914 115.914 113.426 2.488 RESID 349 (T): HA 5.027 5.027 4.755 0.272 RESID 349 (T): C 172.904 172.904 173.607 -0.703 RESID 349 (T): CA 58.835 58.835 61.321 -2.486 RESID 349 (T): CB 70.587 70.587 69.642 0.945 RESID 349 (T): H 8.974 8.974 8.428 0.546 RESID 350 (L): N 123.392 123.392 124.782 -1.390 RESID 350 (L): HA 4.989 4.989 4.081 0.908 RESID 350 (L): C 176.111 176.111 175.774 0.337 RESID 350 (L): CA 53.098 53.098 55.315 -2.217 RESID 350 (L): CB 44.870 44.870 42.274 2.596 RESID 350 (L): H 8.249 8.249 8.065 0.184 RESID 351 (Q): N 122.797 122.797 118.845 3.952 RESID 351 (Q): HA 4.553 4.553 4.744 -0.191 RESID 351 (Q): C 175.435 175.435 175.951 -0.516 RESID 351 (Q): CA 55.943 55.943 54.902 1.041 RESID 351 (Q): CB 27.231 27.231 29.999 -2.768 RESID 351 (Q): H 8.915 8.915 8.395 0.520 RESID 352 (L): N 125.239 125.239 123.387 1.852 RESID 352 (L): HA 4.367 4.367 5.073 -0.706 RESID 352 (L): C 177.250 177.250 175.717 1.533 RESID 352 (L): CA 56.101 56.101 54.236 1.865 RESID 352 (L): CB 43.100 43.100 42.557 0.543 RESID 352 (L): H 8.920 8.920 7.959 0.961 RESID 353 (S): N 106.816 106.816 114.533 -7.717 RESID 353 (S): HA 4.493 4.493 4.934 -0.441 RESID 353 (S): C 171.831 171.831 172.746 -0.915 RESID 353 (S): CA 57.160 57.160 57.902 -0.742 RESID 353 (S): CB 64.360 64.360 66.455 -2.095 RESID 353 (S): H 7.548 7.548 7.996 -0.448 RESID 354 (S): N 113.518 113.518 117.383 -3.865 RESID 354 (S): HA 5.026 5.026 4.322 0.704 RESID 354 (S): C 172.512 172.512 172.249 0.263 RESID 354 (S): CA 57.285 57.285 57.629 -0.344 RESID 354 (S): CB 65.347 65.347 65.757 -0.410 RESID 354 (S): H 8.127 8.127 8.264 -0.137 RESID 355 (S): N 114.624 114.624 116.003 -1.379 RESID 355 (S): HA 4.106 4.106 4.232 -0.126 RESID 355 (S): C 171.639 171.639 171.897 -0.258 RESID 355 (S): CA 57.276 57.276 57.682 -0.406 RESID 355 (S): CB 64.539 64.539 63.628 0.911 RESID 355 (S): H 8.616 8.616 6.970 1.646 RESID 356 (S): N 116.467 116.467 116.332 0.135 RESID 356 (S): HA 4.241 4.241 4.967 -0.726 RESID 356 (S): C 173.820 173.820 173.410 0.410 RESID 356 (S): CA 59.074 59.074 57.761 1.313 RESID 356 (S): CB 63.741 63.741 62.986 0.755 RESID 356 (S): H 8.132 8.132 8.509 -0.377 RESID 357 (N): N 122.206 122.206 119.162 3.044 RESID 357 (N): HA 4.921 4.921 5.155 -0.234 RESID 357 (N): C 172.965 172.965 173.877 -0.912 RESID 357 (N): CA 52.447 52.447 53.667 -1.220 RESID 357 (N): CB 40.925 40.925 41.150 -0.225 RESID 357 (N): H 8.511 8.511 7.989 0.522 RESID 358 (Y): N 127.519 127.519 124.735 2.784 RESID 358 (Y): HA 2.972 2.972 3.721 -0.749 RESID 358 (Y): C 176.522 176.522 176.223 0.299 RESID 358 (Y): CA 61.969 61.969 62.383 -0.414 RESID 358 (Y): CB 37.711 37.711 38.528 -0.817 RESID 358 (Y): H 8.002 8.002 9.067 -1.065 RESID 359 (D): N 118.658 118.658 119.749 -1.091 RESID 359 (D): HA 4.144 4.144 4.347 -0.203 RESID 359 (D): C 179.804 179.804 178.486 1.318 RESID 359 (D): CA 57.503 57.503 57.662 -0.159 RESID 359 (D): CB 40.178 40.178 40.398 -0.220 RESID 359 (D): H 8.033 8.033 8.665 -0.632 RESID 360 (N): N 119.802 119.802 117.334 2.468 RESID 360 (N): HA 4.303 4.303 4.491 -0.188 RESID 360 (N): C 177.720 177.720 177.947 -0.227 RESID 360 (N): CA 55.450 55.450 55.846 -0.396 RESID 360 (N): CB 37.763 37.763 38.213 -0.450 RESID 360 (N): H 8.380 8.380 8.499 -0.119 RESID 361 (L): N 121.625 121.625 121.450 0.175 RESID 361 (L): HA 4.097 4.097 4.203 -0.106 RESID 361 (L): C 177.738 177.738 177.923 -0.185 RESID 361 (L): CA 57.565 57.565 57.703 -0.138 RESID 361 (L): CB 42.728 42.728 41.706 1.022 RESID 361 (L): H 7.243 7.243 7.645 -0.402 RESID 362 (N): N 116.601 116.601 117.343 -0.742 RESID 362 (N): HA 4.145 4.145 4.191 -0.046 RESID 362 (N): C 177.253 177.253 177.498 -0.245 RESID 362 (N): CA 56.527 56.527 56.470 0.057 RESID 362 (N): CB 39.326 39.326 38.259 1.067 RESID 362 (N): H 8.284 8.284 8.494 -0.210 RESID 363 (G): N 104.958 104.958 106.714 -1.756 RESID 363 (G): C 176.323 176.323 175.791 0.532 RESID 363 (G): CA 46.839 46.839 46.898 -0.059 RESID 363 (G): H 8.334 8.334 8.161 0.173 RESID 364 (W): N 125.066 125.066 123.844 1.222 RESID 364 (W): HA 4.226 4.226 4.456 -0.230 RESID 364 (W): C 176.509 176.509 177.457 -0.948 RESID 364 (W): CA 61.489 61.489 59.940 1.549 RESID 364 (W): CB 27.876 27.876 29.851 -1.975 RESID 364 (W): H 7.833 7.833 7.907 -0.074 RESID 365 (A): N 120.030 120.030 121.128 -1.098 RESID 365 (A): HA 2.994 2.994 3.385 -0.391 RESID 365 (A): C 179.186 179.186 179.176 0.010 RESID 365 (A): CA 55.001 55.001 55.159 -0.158 RESID 365 (A): CB 17.088 17.088 18.164 -1.076 RESID 365 (A): H 7.701 7.701 8.852 -1.151 RESID 366 (K): N 115.064 115.064 114.921 0.143 RESID 366 (K): HA 4.033 4.033 4.233 -0.200 RESID 366 (K): C 180.830 180.830 178.254 2.576 RESID 366 (K): CA 58.991 58.991 57.017 1.974 RESID 366 (K): CB 32.350 32.350 32.322 0.028 RESID 366 (K): H 7.562 7.562 7.563 -0.001 RESID 367 (K): N 123.180 123.180 120.827 2.353 RESID 367 (K): HA 3.907 3.907 4.000 -0.093 RESID 367 (K): C 178.319 178.319 178.065 0.254 RESID 367 (K): CA 59.044 59.044 58.881 0.163 RESID 367 (K): CB 32.066 32.066 32.158 -0.092 RESID 367 (K): H 8.067 8.067 7.914 0.153 RESID 368 (E): N 114.882 114.882 115.015 -0.133 RESID 368 (E): HA 3.917 3.917 4.075 -0.158 RESID 368 (E): C 174.639 174.639 175.708 -1.069 RESID 368 (E): CA 55.016 55.016 57.057 -2.041 RESID 368 (E): CB 27.677 27.677 29.339 -1.662 RESID 368 (E): H 7.488 7.488 7.272 0.216 RESID 369 (N): N 114.944 114.944 114.947 -0.003 RESID 369 (N): HA 4.272 4.272 4.265 0.007 RESID 369 (N): C 174.759 174.759 175.094 -0.335 RESID 369 (N): CA 53.704 53.704 53.572 0.132 RESID 369 (N): CB 37.059 37.059 36.927 0.132 RESID 369 (N): H 7.772 7.772 7.915 -0.143 RESID 370 (L): N 116.008 116.008 117.232 -1.224 RESID 370 (L): HA 4.120 4.120 3.898 0.222 RESID 370 (L): C 177.056 177.056 176.240 0.816 RESID 370 (L): CA 55.118 55.118 55.286 -0.168 RESID 370 (L): CB 41.917 41.917 41.240 0.677 RESID 370 (L): H 7.463 7.463 6.962 0.501 RESID 371 (K): N 120.012 120.012 123.851 -3.839 RESID 371 (K): HA 4.560 4.560 4.365 0.195 RESID 371 (K): C 176.481 176.481 176.575 -0.094 RESID 371 (K): CA 55.329 55.329 55.924 -0.595 RESID 371 (K): CB 34.555 34.555 32.935 1.620 RESID 371 (K): H 8.518 8.518 8.154 0.364 RESID 372 (N): N 117.610 117.610 121.309 -3.699 RESID 372 (N): HA 4.514 4.514 4.408 0.106 RESID 372 (N): C 173.445 173.445 173.231 0.214 RESID 372 (N): CA 53.437 53.437 53.854 -0.417 RESID 372 (N): CB 37.932 37.932 38.716 -0.784 RESID 372 (N): H 8.734 8.734 8.919 -0.185 RESID 373 (Y): N 117.151 117.151 117.259 -0.108 RESID 373 (Y): HA 5.395 5.395 4.989 0.406 RESID 373 (Y): C 173.549 173.549 173.435 0.114 RESID 373 (Y): CA 55.782 55.782 55.989 -0.206 RESID 373 (Y): CB 40.411 40.411 40.190 0.221 RESID 373 (Y): H 7.570 7.570 7.666 -0.096 RESID 374 (V): N 120.887 120.887 122.728 -1.841 RESID 374 (V): HA 4.298 4.298 4.285 0.013 RESID 374 (V): C 174.289 174.289 174.293 -0.004 RESID 374 (V): CA 61.714 61.714 60.806 0.908 RESID 374 (V): CB 36.584 36.584 34.797 1.787 RESID 374 (V): H 9.140 9.140 8.742 0.398 RESID 375 (V): N 126.060 126.060 127.612 -1.552 RESID 375 (V): HA 5.415 5.415 4.365 1.050 RESID 375 (V): C 175.803 175.803 175.436 0.367 RESID 375 (V): CA 60.656 60.656 62.448 -1.792 RESID 375 (V): CB 32.736 32.736 32.340 0.396 RESID 375 (V): H 8.600 8.600 8.463 0.137 RESID 376 (Y): N 125.706 125.706 123.919 1.787 RESID 376 (Y): HA 5.422 5.422 4.916 0.506 RESID 376 (Y): C 172.139 172.139 173.483 -1.344 RESID 376 (Y): CA 55.129 55.129 56.159 -1.030 RESID 376 (Y): CB 41.657 41.657 40.393 1.264 RESID 376 (Y): H 9.292 9.292 8.356 0.936 RESID 377 (E): N 122.063 122.063 119.865 2.198 RESID 377 (E): HA 4.714 4.714 4.265 0.449 RESID 377 (E): C 175.011 175.011 174.948 0.063 RESID 377 (E): CA 55.143 55.143 55.289 -0.146 RESID 377 (E): CB 32.659 32.659 30.825 1.834 RESID 377 (E): H 8.758 8.758 8.491 0.267 RESID 378 (T): N 122.855 122.855 117.321 5.534 RESID 378 (T): HA 4.848 4.848 4.468 0.380 RESID 378 (T): C 173.550 173.550 172.413 1.137 RESID 378 (T): CA 58.732 58.732 60.926 -2.194 RESID 378 (T): CB 70.181 70.181 69.498 0.683 RESID 378 (T): H 9.160 9.160 8.052 1.108 RESID 379 (T): N 116.629 116.629 114.318 2.311 RESID 379 (T): HA 5.145 5.145 4.614 0.531 RESID 379 (T): C 173.973 173.973 173.155 0.818 RESID 379 (T): CA 60.517 60.517 61.361 -0.844 RESID 379 (T): CB 71.582 71.582 69.960 1.622 RESID 379 (T): H 8.677 8.677 8.311 0.366 RESID 380 (R): N 124.546 124.546 126.624 -2.078 RESID 380 (R): HA 4.308 4.308 4.583 -0.275 RESID 380 (R): C 176.074 176.074 175.640 0.434 RESID 380 (R): CA 55.510 55.510 55.627 -0.117 RESID 380 (R): CB 32.473 32.473 33.694 -1.221 RESID 380 (R): H 9.117 9.117 8.047 1.070 RESID 381 (N): HA 4.306 4.306 4.482 -0.176 RESID 381 (N): C 175.444 175.444 175.373 0.071 RESID 381 (N): CA 54.237 54.237 53.390 0.847 RESID 381 (N): CB 37.213 37.213 37.458 -0.245 RESID 382 (G): N 103.015 103.015 104.444 -1.429 RESID 382 (G): C 173.488 173.488 173.731 -0.243 RESID 382 (G): CA 45.473 45.473 45.581 -0.108 RESID 382 (G): H 8.639 8.639 8.590 0.049 RESID 383 (Q): N 119.903 119.903 118.559 1.344 RESID 383 (Q): HA 5.000 5.000 4.589 0.411 RESID 383 (Q): C 172.730 172.730 173.567 -0.837 RESID 383 (Q): CA 52.691 52.691 52.545 0.146 RESID 383 (Q): CB 30.711 30.711 30.742 -0.031 RESID 383 (Q): H 7.697 7.697 7.486 0.211 RESID 384 (P): HA 4.614 4.614 4.320 0.294 RESID 384 (P): C 175.576 175.576 175.295 0.281 RESID 384 (P): CA 64.002 64.002 63.170 0.832 RESID 384 (P): CB 32.545 32.545 31.541 1.004 RESID 385 (W): N 126.621 126.621 124.382 2.239 RESID 385 (W): HA 4.511 4.511 4.727 -0.216 RESID 385 (W): C 172.096 172.096 173.426 -1.330 RESID 385 (W): CA 56.082 56.082 55.514 0.568 RESID 385 (W): CB 34.174 34.174 32.782 1.392 RESID 385 (W): H 8.063 8.063 7.608 0.455 RESID 386 (Y): N 124.129 124.129 123.450 0.679 RESID 386 (Y): HA 5.218 5.218 4.109 1.109 RESID 386 (Y): C 173.544 173.544 173.887 -0.343 RESID 386 (Y): CA 56.769 56.769 56.002 0.767 RESID 386 (Y): CB 40.433 40.433 36.529 3.904 RESID 386 (Y): H 7.954 7.954 7.833 0.121 RESID 387 (V): N 121.167 121.167 122.388 -1.221 RESID 387 (V): HA 3.863 3.863 4.127 -0.264 RESID 387 (V): C 172.675 172.675 174.914 -2.239 RESID 387 (V): CA 61.257 61.257 61.755 -0.498 RESID 387 (V): CB 34.133 34.133 33.084 1.049 RESID 387 (V): H 8.409 8.409 7.259 1.150 RESID 388 (L): N 127.479 127.479 129.165 -1.686 RESID 388 (L): HA 5.423 5.423 4.743 0.680 RESID 388 (L): CA 53.496 53.496 53.343 0.153 RESID 388 (L): CB 44.755 44.755 43.051 1.704 RESID 388 (L): H 8.200 8.200 9.338 -1.138 RESID 389 (V): N 120.778 120.778 115.426 5.352 RESID 389 (V): HA 5.840 5.840 4.818 1.022 RESID 389 (V): C 174.934 174.934 175.868 -0.934 RESID 389 (V): CA 57.827 57.827 59.784 -1.957 RESID 389 (V): CB 33.693 33.693 34.794 -1.101 RESID 389 (V): H 9.314 9.314 8.169 1.145 RESID 390 (S): N 113.588 113.588 120.526 -6.938 RESID 390 (S): HA 4.850 4.850 4.550 0.300 RESID 390 (S): C 174.691 174.691 175.454 -0.763 RESID 390 (S): CA 58.213 58.213 57.725 0.488 RESID 390 (S): CB 66.007 66.007 62.298 3.709 RESID 390 (S): H 8.803 8.803 8.748 0.055 RESID 391 (G): N 115.161 115.161 114.901 0.260 RESID 391 (G): C 172.208 172.208 173.639 -1.431 RESID 391 (G): CA 44.325 44.325 46.607 -2.282 RESID 391 (G): H 8.436 8.436 8.327 0.109 RESID 392 (V): N 117.033 117.033 119.674 -2.641 RESID 392 (V): HA 4.480 4.480 4.432 0.048 RESID 392 (V): C 174.635 174.635 174.714 -0.079 RESID 392 (V): CA 62.203 62.203 61.174 1.029 RESID 392 (V): CB 34.237 34.237 34.193 0.044 RESID 392 (V): H 7.188 7.188 7.479 -0.291 RESID 393 (Y): N 124.867 124.867 127.307 -2.440 RESID 393 (Y): HA 4.801 4.801 4.584 0.217 RESID 393 (Y): C 175.550 175.550 176.165 -0.615 RESID 393 (Y): CA 56.285 56.285 57.776 -1.491 RESID 393 (Y): CB 42.543 42.543 39.426 3.117 RESID 393 (Y): H 9.517 9.517 8.312 1.205 RESID 394 (A): N 124.217 124.217 120.208 4.009 RESID 394 (A): HA 2.771 2.771 4.345 -1.574 RESID 394 (A): C 175.911 175.911 175.973 -0.062 RESID 394 (A): CA 53.257 53.257 52.391 0.866 RESID 394 (A): CB 19.021 19.021 20.173 -1.152 RESID 394 (A): H 8.984 8.984 8.344 0.640 RESID 395 (S): N 106.325 106.325 110.899 -4.574 RESID 395 (S): HA 4.769 4.769 4.603 0.166 RESID 395 (S): C 173.686 173.686 173.983 -0.297 RESID 395 (S): CA 56.031 56.031 57.264 -1.233 RESID 395 (S): CB 66.773 66.773 64.210 2.563 RESID 395 (S): H 7.251 7.251 7.582 -0.331 RESID 396 (K): N 123.531 123.531 120.632 2.899 RESID 396 (K): HA 2.894 2.894 3.862 -0.968 RESID 396 (K): C 178.040 178.040 177.764 0.276 RESID 396 (K): CA 59.543 59.543 57.403 2.140 RESID 396 (K): CB 31.636 31.636 32.277 -0.641 RESID 396 (K): H 8.742 8.742 8.561 0.181 RESID 397 (E): N 118.740 118.740 118.385 0.355 RESID 397 (E): HA 3.814 3.814 4.004 -0.190 RESID 397 (E): C 179.136 179.136 178.607 0.529 RESID 397 (E): CA 60.077 60.077 59.104 0.973 RESID 397 (E): CB 28.748 28.748 28.910 -0.162 RESID 397 (E): H 8.529 8.529 8.350 0.179 RESID 398 (E): N 119.987 119.987 120.033 -0.046 RESID 398 (E): HA 3.835 3.835 4.075 -0.240 RESID 398 (E): C 178.564 178.564 178.563 0.001 RESID 398 (E): CA 59.362 59.362 58.623 0.739 RESID 398 (E): CB 30.431 30.431 29.471 0.960 RESID 398 (E): H 7.804 7.804 8.140 -0.336 RESID 399 (A): N 122.630 122.630 121.676 0.954 RESID 399 (A): HA 2.588 2.588 3.982 -1.394 RESID 399 (A): C 177.764 177.764 179.225 -1.461 RESID 399 (A): CA 54.361 54.361 55.048 -0.687 RESID 399 (A): CB 17.665 17.665 18.186 -0.521 RESID 399 (A): H 7.294 7.294 7.739 -0.445 RESID 400 (K): N 115.403 115.403 117.033 -1.630 RESID 400 (K): HA 3.770 3.770 4.105 -0.335 RESID 400 (K): C 180.700 180.700 178.253 2.447 RESID 400 (K): CA 59.542 59.542 58.695 0.847 RESID 400 (K): CB 31.833 31.833 32.480 -0.647 RESID 400 (K): H 8.001 8.001 7.654 0.347 RESID 401 (K): N 119.756 119.756 118.001 1.755 RESID 401 (K): HA 3.969 3.969 4.316 -0.347 RESID 401 (K): C 178.347 178.347 177.455 0.892 RESID 401 (K): CA 58.976 58.976 57.702 1.274 RESID 401 (K): CB 32.298 32.298 33.054 -0.756 RESID 401 (K): H 7.788 7.788 7.460 0.328 RESID 402 (A): N 120.725 120.725 122.340 -1.615 RESID 402 (A): HA 4.143 4.143 4.343 -0.200 RESID 402 (A): C 180.118 180.118 179.710 0.408 RESID 402 (A): CA 53.772 53.772 54.361 -0.589 RESID 402 (A): CB 18.469 18.469 18.588 -0.119 RESID 402 (A): H 7.334 7.334 8.053 -0.719 RESID 403 (V): N 120.431 120.431 119.098 1.333 RESID 403 (V): HA 3.362 3.362 3.749 -0.387 RESID 403 (V): C 177.205 177.205 177.621 -0.416 RESID 403 (V): CA 66.728 66.728 65.208 1.520 RESID 403 (V): CB 31.733 31.733 31.063 0.670 RESID 403 (V): H 7.480 7.480 7.709 -0.229 RESID 404 (S): N 110.126 110.126 112.800 -2.674 RESID 404 (S): HA 4.143 4.143 4.236 -0.093 RESID 404 (S): C 174.813 174.813 175.224 -0.411 RESID 404 (S): CA 60.751 60.751 60.990 -0.239 RESID 404 (S): CB 63.287 63.287 63.283 0.004 RESID 404 (S): H 7.326 7.326 7.758 -0.432 RESID 405 (T): N 110.438 110.438 112.424 -1.986 RESID 405 (T): HA 4.461 4.461 4.065 0.396 RESID 405 (T): C 175.081 175.081 175.215 -0.134 RESID 405 (T): CA 61.761 61.761 63.555 -1.794 RESID 405 (T): CB 69.795 69.795 69.024 0.771 RESID 405 (T): H 7.634 7.634 7.597 0.037 RESID 406 (L): N 123.244 123.244 122.922 0.322 RESID 406 (L): HA 4.640 4.640 4.591 0.049 RESID 406 (L): C 174.599 174.599 175.185 -0.586 RESID 406 (L): CA 53.295 53.295 52.529 0.766 RESID 406 (L): CB 40.709 40.709 41.531 -0.821 RESID 406 (L): H 7.478 7.478 7.302 0.176 RESID 407 (P): HA 4.493 4.493 4.551 -0.058 RESID 407 (P): C 177.743 177.743 177.468 0.275 RESID 407 (P): CA 63.144 63.144 62.298 0.846 RESID 407 (P): CB 32.921 32.921 32.589 0.332 RESID 408 (A): N 128.809 128.809 122.991 5.818 RESID 408 (A): HA 3.946 3.946 3.985 -0.039 RESID 408 (A): C 180.517 180.517 179.636 0.881 RESID 408 (A): CA 56.505 56.505 55.547 0.958 RESID 408 (A): CB 18.345 18.345 18.351 -0.006 RESID 408 (A): H 9.168 9.168 8.603 0.565 RESID 409 (D): N 116.520 116.520 118.292 -1.772 RESID 409 (D): HA 4.462 4.462 4.389 0.073 RESID 409 (D): C 178.081 178.081 178.333 -0.252 RESID 409 (D): CA 56.935 56.935 57.516 -0.581 RESID 409 (D): CB 40.359 40.359 40.516 -0.157 RESID 409 (D): H 9.359 9.359 8.591 0.768 RESID 410 (V): N 117.452 117.452 116.471 0.981 RESID 410 (V): HA 4.089 4.089 4.018 0.071 RESID 410 (V): C 178.675 178.675 177.625 1.050 RESID 410 (V): CA 64.875 64.875 65.426 -0.551 RESID 410 (V): CB 31.285 31.285 32.085 -0.800 RESID 410 (V): H 7.355 7.355 7.487 -0.132 RESID 411 (Q): N 119.387 119.387 118.368 1.019 RESID 411 (Q): HA 3.644 3.644 4.148 -0.504 RESID 411 (Q): C 179.168 179.168 177.368 1.800 RESID 411 (Q): CA 60.712 60.712 57.469 3.243 RESID 411 (Q): CB 28.510 28.510 28.817 -0.307 RESID 411 (Q): H 8.271 8.271 8.177 0.094 RESID 412 (A): N 118.634 118.634 122.050 -3.416 RESID 412 (A): HA 4.265 4.265 4.211 0.054 RESID 412 (A): C 177.949 177.949 178.974 -1.025 RESID 412 (A): CA 53.941 53.941 53.807 0.134 RESID 412 (A): CB 18.327 18.327 18.657 -0.331 RESID 412 (A): H 7.794 7.794 8.376 -0.582 RESID 413 (K): N 115.842 115.842 115.855 -0.013 RESID 413 (K): HA 4.332 4.332 4.062 0.270 RESID 413 (K): C 175.829 175.829 176.217 -0.388 RESID 413 (K): CA 55.370 55.370 56.167 -0.797 RESID 413 (K): CB 31.484 31.484 31.739 -0.255 RESID 413 (K): H 7.398 7.398 7.743 -0.345 RESID 414 (N): N 113.776 113.776 117.456 -3.680 RESID 414 (N): HA 4.536 4.536 4.583 -0.047 RESID 414 (N): C 171.075 171.075 173.473 -2.398 RESID 414 (N): CA 54.063 54.063 53.074 0.989 RESID 414 (N): CB 37.081 37.081 38.111 -1.030 RESID 414 (N): H 8.178 8.178 7.614 0.564 RESID 415 (P): HA 5.002 5.002 4.464 0.538 RESID 415 (P): C 175.682 175.682 175.906 -0.224 RESID 415 (P): CA 63.490 63.490 63.483 0.007 RESID 415 (P): CB 33.585 33.585 32.226 1.359 RESID 416 (W): N 117.925 117.925 122.705 -4.780 RESID 416 (W): HA 5.017 5.017 4.945 0.072 RESID 416 (W): C 173.607 173.607 174.403 -0.796 RESID 416 (W): CA 53.995 53.995 54.806 -0.811 RESID 416 (W): CB 31.507 31.507 29.953 1.554 RESID 416 (W): H 7.921 7.921 8.062 -0.141 RESID 417 (A): N 123.924 123.924 126.578 -2.654 RESID 417 (A): HA 4.755 4.755 4.025 0.730 RESID 417 (A): C 174.171 174.171 175.983 -1.812 RESID 417 (A): CA 51.637 51.637 52.018 -0.381 RESID 417 (A): CB 19.468 19.468 19.359 0.109 RESID 417 (A): H 8.878 8.878 8.197 0.681 RESID 418 (K): N 129.441 129.441 118.849 10.592 RESID 418 (K): HA 5.021 5.021 4.267 0.754 RESID 418 (K): C 173.451 173.451 173.311 0.140 RESID 418 (K): CA 52.564 52.564 53.591 -1.027 RESID 418 (K): CB 36.983 36.983 32.069 4.914 RESID 418 (K): H 9.235 9.235 8.170 1.065 RESID 419 (P): HA 3.764 3.764 3.624 0.140 RESID 419 (P): C 178.893 178.893 177.535 1.358 RESID 419 (P): CA 62.895 62.895 62.699 0.196 RESID 419 (P): CB 32.720 32.720 31.692 1.028 RESID 420 (L): N 126.746 126.746 126.015 0.731 RESID 420 (L): HA 3.803 3.803 3.796 0.007 RESID 420 (L): C 179.040 179.040 177.933 1.107 RESID 420 (L): CA 57.368 57.368 57.361 0.007 RESID 420 (L): CB 39.941 39.941 42.107 -2.166 RESID 420 (L): H 9.179 9.179 7.834 1.345 RESID 421 (R): N 118.262 118.262 116.382 1.880 RESID 421 (R): HA 4.059 4.059 4.200 -0.141 RESID 421 (R): C 178.140 178.140 177.589 0.551 RESID 421 (R): CA 59.093 59.093 58.215 0.878 RESID 421 (R): CB 29.956 29.956 29.288 0.668 RESID 421 (R): H 8.014 8.014 7.922 0.092 RESID 422 (Q): N 116.539 116.539 119.429 -2.890 RESID 422 (Q): HA 4.210 4.210 4.251 -0.041 RESID 422 (Q): C 177.594 177.594 177.710 -0.116 RESID 422 (Q): CA 57.733 57.733 58.417 -0.684 RESID 422 (Q): CB 29.178 29.178 29.126 0.052 RESID 422 (Q): H 7.258 7.258 8.181 -0.923 RESID 423 (V): N 119.665 119.665 120.673 -1.008 RESID 423 (V): HA 3.548 3.548 3.622 -0.074 RESID 423 (V): C 177.040 177.040 178.187 -1.147 RESID 423 (V): CA 65.447 65.447 66.201 -0.754 RESID 423 (V): CB 32.553 32.553 30.959 1.594 RESID 423 (V): H 7.090 7.090 8.400 -1.310 RESID 424 (Q): N 115.032 115.032 117.417 -2.385 RESID 424 (Q): HA 3.565 3.565 3.904 -0.339 RESID 424 (Q): C 177.994 177.994 176.750 1.244 RESID 424 (Q): CA 58.883 58.883 58.123 0.760 RESID 424 (Q): CB 27.060 27.060 28.128 -1.069 RESID 424 (Q): H 8.553 8.553 7.645 0.908 RESID 425 (A): N 120.742 120.742 122.482 -1.740 RESID 425 (A): HA 4.158 4.158 4.068 0.090 RESID 425 (A): C 178.545 178.545 178.521 0.024 RESID 425 (A): CA 54.275 54.275 54.672 -0.397 RESID 425 (A): CB 18.322 18.322 19.065 -0.743 RESID 425 (A): H 7.366 7.366 8.112 -0.746 RESID 426 (D): N 117.066 117.066 118.615 -1.549 RESID 426 (D): HA 4.708 4.708 4.538 0.170 RESID 426 (D): C 176.876 176.876 177.023 -0.147 RESID 426 (D): CA 55.223 55.223 55.607 -0.384 RESID 426 (D): CB 42.500 42.500 41.322 1.178 RESID 426 (D): H 7.628 7.628 7.976 -0.348 RESID 427 (L): N 119.853 119.853 121.744 -1.891 RESID 427 (L): HA 4.299 4.299 4.105 0.194 RESID 427 (L): C 176.118 176.118 176.043 0.075 RESID 427 (L): CA 54.986 54.986 55.673 -0.687 RESID 427 (L): CB 42.078 42.078 41.328 0.750 RESID 427 (L): H 7.242 7.242 7.701 -0.459 N HA C CA CB H RESID 325 (G): 4.584 ----- -0.306 -0.095 ----- 0.237 RESID 326 (S): 0.271 0.283 1.083 -1.193 1.698 0.208 RESID 332 (H): ----- 0.614 1.346 0.155 0.947 ----- RESID 333 (G): 2.115 ----- 0.630 0.663 ----- 0.316 RESID 334 (S): 2.749 0.678 0.384 0.482 1.259 0.809 RESID 335 (N): -2.416 0.118 0.170 -0.098 -0.220 0.204 RESID 336 (N): 0.199 0.584 1.812 -0.272 0.566 -0.208 RESID 337 (N): -3.476 -0.189 1.265 0.723 -0.814 0.215 RESID 338 (G): -3.153 ----- 0.269 1.157 ----- -0.088 RESID 339 (S): 0.933 -0.212 0.751 0.722 -0.176 0.153 RESID 340 (L): -0.176 -0.074 -0.243 0.265 0.388 -0.057 RESID 341 (K): -3.621 -0.250 -1.729 0.198 0.452 0.476 RESID 342 (S): -5.499 -0.074 0.374 -0.270 1.974 -0.883 RESID 343 (A): 0.101 -0.152 -1.384 1.059 -0.701 -0.561 RESID 344 (P): ----- -0.132 1.993 0.278 0.966 ----- RESID 345 (S): 0.260 -0.301 -0.753 1.984 0.094 0.578 RESID 346 (S): -2.647 0.023 0.562 -1.045 0.903 -0.574 RESID 347 (H): 3.465 0.160 -0.780 0.721 0.894 0.410 RESID 348 (Y): -1.513 0.374 -0.869 0.977 1.790 0.842 RESID 349 (T): 2.488 0.272 -0.703 -2.486 0.945 0.546 RESID 350 (L): -1.390 0.908 0.337 -2.217 2.596 0.184 RESID 351 (Q): 3.952 -0.191 -0.516 1.041 -2.768 0.520 RESID 352 (L): 1.852 -0.706 1.533 1.865 0.543 0.961 RESID 353 (S): -7.717 -0.441 -0.915 -0.742 -2.095 -0.448 RESID 354 (S): -3.865 0.704 0.263 -0.344 -0.410 -0.137 RESID 355 (S): -1.379 -0.126 -0.258 -0.406 0.911 1.646 RESID 356 (S): 0.135 -0.726 0.410 1.313 0.755 -0.377 RESID 357 (N): 3.044 -0.234 -0.912 -1.220 -0.225 0.522 RESID 358 (Y): 2.784 -0.749 0.299 -0.414 -0.817 -1.065 RESID 359 (D): -1.091 -0.203 1.318 -0.159 -0.220 -0.632 RESID 360 (N): 2.468 -0.188 -0.227 -0.396 -0.450 -0.119 RESID 361 (L): 0.175 -0.106 -0.185 -0.138 1.022 -0.402 RESID 362 (N): -0.742 -0.046 -0.245 0.057 1.067 -0.210 RESID 363 (G): -1.756 ----- 0.532 -0.059 ----- 0.173 RESID 364 (W): 1.222 -0.230 -0.948 1.549 -1.975 -0.074 RESID 365 (A): -1.098 -0.391 0.010 -0.158 -1.076 -1.151 RESID 366 (K): 0.143 -0.200 2.576 1.974 0.028 -0.001 RESID 367 (K): 2.353 -0.093 0.254 0.163 -0.092 0.153 RESID 368 (E): -0.133 -0.158 -1.069 -2.041 -1.662 0.216 RESID 369 (N): -0.003 0.007 -0.335 0.132 0.132 -0.143 RESID 370 (L): -1.224 0.222 0.816 -0.168 0.677 0.501 RESID 371 (K): -3.839 0.195 -0.094 -0.595 1.620 0.364 RESID 372 (N): -3.699 0.106 0.214 -0.417 -0.784 -0.185 RESID 373 (Y): -0.108 0.406 0.114 -0.206 0.221 -0.096 RESID 374 (V): -1.841 0.013 -0.004 0.908 1.787 0.398 RESID 375 (V): -1.552 1.050 0.367 -1.792 0.396 0.137 RESID 376 (Y): 1.787 0.506 -1.344 -1.030 1.264 0.936 RESID 377 (E): 2.198 0.449 0.063 -0.146 1.834 0.267 RESID 378 (T): 5.534 0.380 1.137 -2.194 0.683 1.108 RESID 379 (T): 2.311 0.531 0.818 -0.844 1.622 0.366 RESID 380 (R): -2.078 -0.275 0.434 -0.117 -1.221 1.070 RESID 381 (N): ----- -0.176 0.071 0.847 -0.245 ----- RESID 382 (G): -1.429 ----- -0.243 -0.108 ----- 0.049 RESID 383 (Q): 1.344 0.411 -0.837 0.146 -0.031 0.211 RESID 384 (P): ----- 0.294 0.281 0.832 1.004 ----- RESID 385 (W): 2.239 -0.216 -1.330 0.568 1.392 0.455 RESID 386 (Y): 0.679 1.109 -0.343 0.767 3.904 0.121 RESID 387 (V): -1.221 -0.264 -2.239 -0.498 1.049 1.150 RESID 388 (L): -1.686 0.680 ----- 0.153 1.704 -1.138 RESID 389 (V): 5.352 1.022 -0.934 -1.957 -1.101 1.145 RESID 390 (S): -6.938 0.300 -0.763 0.488 3.709 0.055 RESID 391 (G): 0.260 ----- -1.431 -2.282 ----- 0.109 RESID 392 (V): -2.641 0.048 -0.079 1.029 0.044 -0.291 RESID 393 (Y): -2.440 0.217 -0.615 -1.491 3.117 1.205 RESID 394 (A): 4.009 -1.574 -0.062 0.866 -1.152 0.640 RESID 395 (S): -4.574 0.166 -0.297 -1.233 2.563 -0.331 RESID 396 (K): 2.899 -0.968 0.276 2.140 -0.641 0.181 RESID 397 (E): 0.355 -0.190 0.529 0.973 -0.162 0.179 RESID 398 (E): -0.046 -0.240 0.001 0.739 0.960 -0.336 RESID 399 (A): 0.954 -1.394 -1.461 -0.687 -0.521 -0.445 RESID 400 (K): -1.630 -0.335 2.447 0.847 -0.647 0.347 RESID 401 (K): 1.755 -0.347 0.892 1.274 -0.756 0.328 RESID 402 (A): -1.615 -0.200 0.408 -0.589 -0.119 -0.719 RESID 403 (V): 1.333 -0.387 -0.416 1.520 0.670 -0.229 RESID 404 (S): -2.674 -0.093 -0.411 -0.239 0.004 -0.432 RESID 405 (T): -1.986 0.396 -0.134 -1.794 0.771 0.037 RESID 406 (L): 0.322 0.049 -0.586 0.766 -0.821 0.176 RESID 407 (P): ----- -0.058 0.275 0.846 0.332 ----- RESID 408 (A): 5.818 -0.039 0.881 0.958 -0.006 0.565 RESID 409 (D): -1.772 0.073 -0.252 -0.581 -0.157 0.768 RESID 410 (V): 0.981 0.071 1.050 -0.551 -0.800 -0.132 RESID 411 (Q): 1.019 -0.504 1.800 3.243 -0.307 0.094 RESID 412 (A): -3.416 0.054 -1.025 0.134 -0.331 -0.582 RESID 413 (K): -0.013 0.270 -0.388 -0.797 -0.255 -0.345 RESID 414 (N): -3.680 -0.047 -2.398 0.989 -1.030 0.564 RESID 415 (P): ----- 0.538 -0.224 0.007 1.359 ----- RESID 416 (W): -4.780 0.072 -0.796 -0.811 1.554 -0.141 RESID 417 (A): -2.654 0.730 -1.812 -0.381 0.109 0.681 RESID 418 (K): 10.592 0.754 0.140 -1.027 4.914 1.065 RESID 419 (P): ----- 0.140 1.358 0.196 1.028 ----- RESID 420 (L): 0.731 0.007 1.107 0.007 -2.166 1.345 RESID 421 (R): 1.880 -0.141 0.551 0.878 0.668 0.092 RESID 422 (Q): -2.890 -0.041 -0.116 -0.684 0.052 -0.923 RESID 423 (V): -1.008 -0.074 -1.147 -0.754 1.594 -1.310 RESID 424 (Q): -2.385 -0.339 1.244 0.760 -1.069 0.908 RESID 425 (A): -1.740 0.090 0.024 -0.397 -0.743 -0.746 RESID 426 (D): -1.549 0.170 -0.147 -0.384 1.178 -0.348 RESID 427 (L): -1.891 0.194 0.075 -0.687 0.750 -0.459 DATA CS_STAT_INFO N RMS: 2.870 ppm Count: 92 Average Difference: 0.237 +/- 2.875 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 105 Average Difference: -0.051 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 98 Average Difference: -0.002 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 99 Average Difference: -0.009 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 93 Average Difference: -0.386 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 92 Average Difference: -0.113 +/- 0.593 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 122.575 -0.692 RESID 324 (R): HA 4.344 4.344 4.178 0.166 RESID 324 (R): C 176.887 176.887 174.879 2.008 RESID 324 (R): CA 56.505 56.505 56.051 0.454 RESID 324 (R): CB 30.734 30.734 29.752 0.982 RESID 324 (R): H 8.373 8.373 8.612 -0.239 RESID 325 (G): N 111.231 111.231 110.538 0.693 RESID 325 (G): C 174.037 174.037 173.453 0.584 RESID 325 (G): CA 45.228 45.228 44.637 0.591 RESID 325 (G): H 8.683 8.683 8.157 0.526 RESID 326 (S): N 115.541 115.541 117.416 -1.875 RESID 326 (S): HA 4.377 4.377 4.262 0.115 RESID 326 (S): C 174.454 174.454 174.872 -0.418 RESID 326 (S): CA 58.315 58.315 57.036 1.279 RESID 326 (S): CB 63.902 63.902 62.660 1.242 RESID 326 (S): H 8.237 8.237 8.104 0.133 RESID 332 (H): HA 4.580 4.580 4.567 0.013 RESID 332 (H): C 175.292 175.292 174.125 1.167 RESID 332 (H): CA 55.946 55.946 56.219 -0.273 RESID 332 (H): CB 30.123 30.123 30.609 -0.486 RESID 333 (G): N 110.527 110.527 110.747 -0.220 RESID 333 (G): C 174.126 174.126 174.611 -0.485 RESID 333 (G): CA 45.327 45.327 45.275 0.052 RESID 333 (G): H 8.540 8.540 8.325 0.215 RESID 334 (S): N 115.752 115.752 115.566 0.186 RESID 334 (S): HA 4.436 4.436 4.096 0.340 RESID 334 (S): C 174.538 174.538 173.725 0.813 RESID 334 (S): CA 58.486 58.486 59.172 -0.686 RESID 334 (S): CB 63.927 63.927 63.782 0.145 RESID 334 (S): H 8.356 8.356 7.561 0.795 RESID 335 (N): N 120.410 120.410 120.209 0.201 RESID 335 (N): HA 4.729 4.729 4.655 0.074 RESID 335 (N): C 175.116 175.116 173.535 1.581 RESID 335 (N): CA 53.386 53.386 53.066 0.320 RESID 335 (N): CB 38.668 38.668 40.733 -2.065 RESID 335 (N): H 8.575 8.575 8.364 0.211 RESID 336 (N): N 119.094 119.094 121.703 -2.609 RESID 336 (N): HA 4.729 4.729 4.620 0.109 RESID 336 (N): C 175.395 175.395 175.158 0.237 RESID 336 (N): CA 53.385 53.385 53.267 0.118 RESID 336 (N): CB 38.669 38.669 38.795 -0.126 RESID 336 (N): H 8.447 8.447 8.574 -0.127 RESID 337 (N): N 118.915 118.915 122.837 -3.922 RESID 337 (N): HA 4.534 4.534 4.810 -0.276 RESID 337 (N): C 176.390 176.390 175.832 0.558 RESID 337 (N): CA 53.991 53.991 53.698 0.293 RESID 337 (N): CB 38.621 38.621 38.988 -0.367 RESID 337 (N): H 8.446 8.446 8.356 0.090 RESID 338 (G): N 108.851 108.851 108.804 0.047 RESID 338 (G): C 175.459 175.459 175.299 0.160 RESID 338 (G): CA 46.752 46.752 45.853 0.899 RESID 338 (G): H 8.454 8.454 8.759 -0.305 RESID 339 (S): N 116.218 116.218 117.390 -1.172 RESID 339 (S): HA 4.229 4.229 4.333 -0.104 RESID 339 (S): C 175.869 175.869 175.918 -0.049 RESID 339 (S): CA 59.759 59.759 59.289 0.470 RESID 339 (S): CB 62.973 62.973 62.415 0.558 RESID 339 (S): H 8.170 8.170 8.414 -0.244 RESID 340 (L): N 121.515 121.515 122.819 -1.304 RESID 340 (L): HA 4.002 4.002 4.432 -0.430 RESID 340 (L): C 178.399 178.399 178.191 0.208 RESID 340 (L): CA 57.151 57.151 57.732 -0.581 RESID 340 (L): CB 42.076 42.076 41.712 0.364 RESID 340 (L): H 7.790 7.790 7.773 0.017 RESID 341 (K): N 117.145 117.145 115.114 2.031 RESID 341 (K): HA 3.808 3.808 4.052 -0.244 RESID 341 (K): C 176.960 176.960 178.032 -1.072 RESID 341 (K): CA 59.192 59.192 58.589 0.603 RESID 341 (K): CB 32.793 32.793 32.508 0.285 RESID 341 (K): H 7.893 7.893 7.518 0.375 RESID 342 (S): N 110.377 110.377 114.870 -4.493 RESID 342 (S): HA 4.369 4.369 4.326 0.043 RESID 342 (S): C 173.735 173.735 175.505 -1.770 RESID 342 (S): CA 58.141 58.141 59.489 -1.348 RESID 342 (S): CB 63.900 63.900 64.379 -0.479 RESID 342 (S): H 7.546 7.546 7.643 -0.097 RESID 343 (A): N 125.662 125.662 126.639 -0.977 RESID 343 (A): HA 4.362 4.362 4.361 0.001 RESID 343 (A): C 174.051 174.051 175.624 -1.573 RESID 343 (A): CA 50.572 50.572 50.560 0.012 RESID 343 (A): CB 18.134 18.134 18.803 -0.669 RESID 343 (A): H 6.852 6.852 7.930 -1.078 RESID 344 (P): HA 4.238 4.238 4.320 -0.082 RESID 344 (P): C 178.184 178.184 176.376 1.808 RESID 344 (P): CA 63.082 63.082 62.727 0.355 RESID 344 (P): CB 31.604 31.604 30.813 0.791 RESID 345 (S): N 118.662 118.662 120.604 -1.942 RESID 345 (S): HA 3.825 3.825 4.203 -0.378 RESID 345 (S): C 174.231 174.231 175.600 -1.369 RESID 345 (S): CA 60.892 60.892 59.116 1.776 RESID 345 (S): CB 63.223 63.223 63.074 0.149 RESID 345 (S): H 8.566 8.566 8.112 0.454 RESID 346 (S): N 111.938 111.938 116.930 -4.992 RESID 346 (S): HA 4.383 4.383 4.329 0.054 RESID 346 (S): C 175.152 175.152 174.780 0.372 RESID 346 (S): CA 58.247 58.247 60.903 -2.656 RESID 346 (S): CB 63.958 63.958 63.200 0.758 RESID 346 (S): H 7.675 7.675 8.381 -0.706 RESID 347 (H): N 122.882 122.882 119.623 3.259 RESID 347 (H): HA 4.850 4.850 5.077 -0.227 RESID 347 (H): C 173.574 173.574 175.036 -1.462 RESID 347 (H): CA 56.075 56.075 55.293 0.782 RESID 347 (H): CB 31.848 31.848 30.637 1.211 RESID 347 (H): H 7.628 7.628 7.232 0.396 RESID 348 (Y): N 117.921 117.921 122.762 -4.841 RESID 348 (Y): HA 4.989 4.989 4.688 0.301 RESID 348 (Y): C 174.086 174.086 175.293 -1.207 RESID 348 (Y): CA 58.187 58.187 58.609 -0.422 RESID 348 (Y): CB 43.834 43.834 42.086 1.748 RESID 348 (Y): H 9.606 9.606 8.688 0.918 RESID 349 (T): N 115.914 115.914 113.709 2.205 RESID 349 (T): HA 5.027 5.027 4.728 0.299 RESID 349 (T): C 172.904 172.904 172.357 0.547 RESID 349 (T): CA 58.835 58.835 60.181 -1.346 RESID 349 (T): CB 70.587 70.587 70.412 0.175 RESID 349 (T): H 8.974 8.974 8.289 0.685 RESID 350 (L): N 123.392 123.392 120.660 2.732 RESID 350 (L): HA 4.989 4.989 4.732 0.257 RESID 350 (L): C 176.111 176.111 174.764 1.347 RESID 350 (L): CA 53.098 53.098 53.264 -0.166 RESID 350 (L): CB 44.870 44.870 45.689 -0.819 RESID 350 (L): H 8.249 8.249 8.597 -0.348 RESID 351 (Q): N 122.797 122.797 119.430 3.367 RESID 351 (Q): HA 4.553 4.553 4.865 -0.312 RESID 351 (Q): C 175.435 175.435 175.863 -0.428 RESID 351 (Q): CA 55.943 55.943 54.505 1.438 RESID 351 (Q): CB 27.231 27.231 30.937 -3.706 RESID 351 (Q): H 8.915 8.915 8.188 0.727 RESID 352 (L): N 125.239 125.239 125.964 -0.725 RESID 352 (L): HA 4.367 4.367 4.397 -0.030 RESID 352 (L): C 177.250 177.250 176.897 0.353 RESID 352 (L): CA 56.101 56.101 56.821 -0.720 RESID 352 (L): CB 43.100 43.100 42.972 0.128 RESID 352 (L): H 8.920 8.920 8.180 0.740 RESID 353 (S): N 106.816 106.816 108.715 -1.899 RESID 353 (S): HA 4.493 4.493 4.638 -0.145 RESID 353 (S): C 171.831 171.831 172.260 -0.429 RESID 353 (S): CA 57.160 57.160 57.388 -0.228 RESID 353 (S): CB 64.360 64.360 65.626 -1.266 RESID 353 (S): H 7.548 7.548 8.087 -0.539 RESID 354 (S): N 113.518 113.518 114.451 -0.933 RESID 354 (S): HA 5.026 5.026 4.310 0.716 RESID 354 (S): C 172.512 172.512 171.820 0.692 RESID 354 (S): CA 57.285 57.285 57.447 -0.162 RESID 354 (S): CB 65.347 65.347 65.683 -0.336 RESID 354 (S): H 8.127 8.127 8.140 -0.013 RESID 355 (S): N 114.624 114.624 115.150 -0.526 RESID 355 (S): HA 4.106 4.106 4.156 -0.050 RESID 355 (S): C 171.639 171.639 172.036 -0.397 RESID 355 (S): CA 57.276 57.276 57.637 -0.361 RESID 355 (S): CB 64.539 64.539 64.938 -0.399 RESID 355 (S): H 8.616 8.616 6.562 2.054 RESID 356 (S): N 116.467 116.467 115.259 1.208 RESID 356 (S): HA 4.241 4.241 4.883 -0.642 RESID 356 (S): C 173.820 173.820 173.428 0.392 RESID 356 (S): CA 59.074 59.074 58.401 0.673 RESID 356 (S): CB 63.741 63.741 63.566 0.174 RESID 356 (S): H 8.132 8.132 8.330 -0.198 RESID 357 (N): N 122.206 122.206 119.945 2.261 RESID 357 (N): HA 4.921 4.921 5.056 -0.135 RESID 357 (N): C 172.965 172.965 174.201 -1.236 RESID 357 (N): CA 52.447 52.447 53.471 -1.024 RESID 357 (N): CB 40.925 40.925 41.931 -1.006 RESID 357 (N): H 8.511 8.511 8.156 0.355 RESID 358 (Y): N 127.519 127.519 126.370 1.149 RESID 358 (Y): HA 2.972 2.972 3.904 -0.932 RESID 358 (Y): C 176.522 176.522 176.262 0.260 RESID 358 (Y): CA 61.969 61.969 62.313 -0.344 RESID 358 (Y): CB 37.711 37.711 38.418 -0.707 RESID 358 (Y): H 8.002 8.002 8.935 -0.933 RESID 359 (D): N 118.658 118.658 118.788 -0.130 RESID 359 (D): HA 4.144 4.144 4.356 -0.212 RESID 359 (D): C 179.804 179.804 178.675 1.129 RESID 359 (D): CA 57.503 57.503 58.462 -0.959 RESID 359 (D): CB 40.178 40.178 40.063 0.115 RESID 359 (D): H 8.033 8.033 8.850 -0.817 RESID 360 (N): N 119.802 119.802 117.406 2.396 RESID 360 (N): HA 4.303 4.303 4.610 -0.307 RESID 360 (N): C 177.720 177.720 177.474 0.246 RESID 360 (N): CA 55.450 55.450 55.532 -0.082 RESID 360 (N): CB 37.763 37.763 38.306 -0.542 RESID 360 (N): H 8.380 8.380 8.320 0.060 RESID 361 (L): N 121.625 121.625 121.758 -0.133 RESID 361 (L): HA 4.097 4.097 4.120 -0.023 RESID 361 (L): C 177.738 177.738 178.167 -0.429 RESID 361 (L): CA 57.565 57.565 58.522 -0.957 RESID 361 (L): CB 42.728 42.728 41.830 0.898 RESID 361 (L): H 7.243 7.243 7.983 -0.740 RESID 362 (N): N 116.601 116.601 117.483 -0.882 RESID 362 (N): HA 4.145 4.145 4.170 -0.025 RESID 362 (N): C 177.253 177.253 177.594 -0.341 RESID 362 (N): CA 56.527 56.527 56.572 -0.045 RESID 362 (N): CB 39.326 39.326 38.237 1.089 RESID 362 (N): H 8.284 8.284 8.443 -0.159 RESID 363 (G): N 104.958 104.958 108.548 -3.590 RESID 363 (G): C 176.323 176.323 175.588 0.735 RESID 363 (G): CA 46.839 46.839 47.083 -0.244 RESID 363 (G): H 8.334 8.334 8.187 0.147 RESID 364 (W): N 125.066 125.066 124.330 0.736 RESID 364 (W): HA 4.226 4.226 4.280 -0.054 RESID 364 (W): C 176.509 176.509 177.694 -1.185 RESID 364 (W): CA 61.489 61.489 60.750 0.739 RESID 364 (W): CB 27.876 27.876 29.532 -1.657 RESID 364 (W): H 7.833 7.833 8.079 -0.246 RESID 365 (A): N 120.030 120.030 121.196 -1.166 RESID 365 (A): HA 2.994 2.994 3.192 -0.198 RESID 365 (A): C 179.186 179.186 179.433 -0.247 RESID 365 (A): CA 55.001 55.001 55.109 -0.108 RESID 365 (A): CB 17.088 17.088 17.852 -0.764 RESID 365 (A): H 7.701 7.701 8.896 -1.195 RESID 366 (K): N 115.064 115.064 117.352 -2.288 RESID 366 (K): HA 4.033 4.033 3.837 0.196 RESID 366 (K): C 180.830 180.830 179.408 1.422 RESID 366 (K): CA 58.991 58.991 59.165 -0.174 RESID 366 (K): CB 32.350 32.350 32.323 0.027 RESID 366 (K): H 7.562 7.562 8.060 -0.498 RESID 367 (K): N 123.180 123.180 119.904 3.276 RESID 367 (K): HA 3.907 3.907 3.951 -0.044 RESID 367 (K): C 178.319 178.319 178.802 -0.483 RESID 367 (K): CA 59.044 59.044 58.953 0.091 RESID 367 (K): CB 32.066 32.066 32.307 -0.241 RESID 367 (K): H 8.067 8.067 7.570 0.497 RESID 368 (E): N 114.882 114.882 114.905 -0.023 RESID 368 (E): HA 3.917 3.917 3.984 -0.067 RESID 368 (E): C 174.639 174.639 176.240 -1.601 RESID 368 (E): CA 55.016 55.016 57.192 -2.176 RESID 368 (E): CB 27.677 27.677 29.168 -1.490 RESID 368 (E): H 7.488 7.488 7.636 -0.148 RESID 369 (N): N 114.944 114.944 115.961 -1.017 RESID 369 (N): HA 4.272 4.272 4.239 0.033 RESID 369 (N): C 174.759 174.759 174.285 0.474 RESID 369 (N): CA 53.704 53.704 53.526 0.178 RESID 369 (N): CB 37.059 37.059 37.078 -0.019 RESID 369 (N): H 7.772 7.772 7.596 0.176 RESID 370 (L): N 116.008 116.008 118.725 -2.717 RESID 370 (L): HA 4.120 4.120 3.902 0.218 RESID 370 (L): C 177.056 177.056 176.501 0.555 RESID 370 (L): CA 55.118 55.118 55.193 -0.075 RESID 370 (L): CB 41.917 41.917 40.893 1.024 RESID 370 (L): H 7.463 7.463 7.342 0.121 RESID 371 (K): N 120.012 120.012 124.697 -4.685 RESID 371 (K): HA 4.560 4.560 4.410 0.150 RESID 371 (K): C 176.481 176.481 176.655 -0.174 RESID 371 (K): CA 55.329 55.329 56.048 -0.719 RESID 371 (K): CB 34.555 34.555 34.165 0.390 RESID 371 (K): H 8.518 8.518 8.280 0.238 RESID 372 (N): N 117.610 117.610 120.524 -2.914 RESID 372 (N): HA 4.514 4.514 4.479 0.035 RESID 372 (N): C 173.445 173.445 173.357 0.088 RESID 372 (N): CA 53.437 53.437 54.196 -0.759 RESID 372 (N): CB 37.932 37.932 38.151 -0.219 RESID 372 (N): H 8.734 8.734 8.891 -0.157 RESID 373 (Y): N 117.151 117.151 115.890 1.261 RESID 373 (Y): HA 5.395 5.395 5.107 0.288 RESID 373 (Y): C 173.549 173.549 173.885 -0.336 RESID 373 (Y): CA 55.782 55.782 56.030 -0.248 RESID 373 (Y): CB 40.411 40.411 40.302 0.109 RESID 373 (Y): H 7.570 7.570 7.662 -0.092 RESID 374 (V): N 120.887 120.887 122.845 -1.958 RESID 374 (V): HA 4.298 4.298 4.182 0.116 RESID 374 (V): C 174.289 174.289 175.642 -1.353 RESID 374 (V): CA 61.714 61.714 62.163 -0.449 RESID 374 (V): CB 36.584 36.584 33.230 3.354 RESID 374 (V): H 9.140 9.140 8.765 0.375 RESID 375 (V): N 126.060 126.060 127.934 -1.874 RESID 375 (V): HA 5.415 5.415 4.134 1.281 RESID 375 (V): C 175.803 175.803 175.968 -0.165 RESID 375 (V): CA 60.656 60.656 63.176 -2.520 RESID 375 (V): CB 32.736 32.736 31.873 0.863 RESID 375 (V): H 8.600 8.600 8.233 0.367 RESID 376 (Y): N 125.706 125.706 125.498 0.208 RESID 376 (Y): HA 5.422 5.422 5.017 0.405 RESID 376 (Y): C 172.139 172.139 173.110 -0.971 RESID 376 (Y): CA 55.129 55.129 55.309 -0.180 RESID 376 (Y): CB 41.657 41.657 40.598 1.059 RESID 376 (Y): H 9.292 9.292 8.317 0.975 RESID 377 (E): N 122.063 122.063 120.310 1.753 RESID 377 (E): HA 4.714 4.714 3.600 1.114 RESID 377 (E): C 175.011 175.011 175.273 -0.262 RESID 377 (E): CA 55.143 55.143 55.132 0.011 RESID 377 (E): CB 32.659 32.659 31.013 1.646 RESID 377 (E): H 8.758 8.758 8.569 0.189 RESID 378 (T): N 122.855 122.855 117.864 4.991 RESID 378 (T): HA 4.848 4.848 4.526 0.322 RESID 378 (T): C 173.550 173.550 172.336 1.214 RESID 378 (T): CA 58.732 58.732 60.323 -1.591 RESID 378 (T): CB 70.181 70.181 69.263 0.918 RESID 378 (T): H 9.160 9.160 7.812 1.348 RESID 379 (T): N 116.629 116.629 113.672 2.957 RESID 379 (T): HA 5.145 5.145 4.672 0.473 RESID 379 (T): C 173.973 173.973 173.703 0.270 RESID 379 (T): CA 60.517 60.517 60.965 -0.448 RESID 379 (T): CB 71.582 71.582 69.077 2.505 RESID 379 (T): H 8.677 8.677 8.456 0.221 RESID 380 (R): N 124.546 124.546 126.687 -2.141 RESID 380 (R): HA 4.308 4.308 4.594 -0.286 RESID 380 (R): C 176.074 176.074 176.007 0.067 RESID 380 (R): CA 55.510 55.510 55.209 0.301 RESID 380 (R): CB 32.473 32.473 32.179 0.294 RESID 380 (R): H 9.117 9.117 8.092 1.025 RESID 381 (N): HA 4.306 4.306 4.520 -0.214 RESID 381 (N): C 175.444 175.444 175.452 -0.008 RESID 381 (N): CA 54.237 54.237 53.177 1.060 RESID 381 (N): CB 37.213 37.213 37.738 -0.525 RESID 382 (G): N 103.015 103.015 105.707 -2.692 RESID 382 (G): C 173.488 173.488 174.202 -0.714 RESID 382 (G): CA 45.473 45.473 45.898 -0.425 RESID 382 (G): H 8.639 8.639 8.739 -0.100 RESID 383 (Q): N 119.903 119.903 118.031 1.872 RESID 383 (Q): HA 5.000 5.000 4.678 0.322 RESID 383 (Q): C 172.730 172.730 173.668 -0.938 RESID 383 (Q): CA 52.691 52.691 52.694 -0.003 RESID 383 (Q): CB 30.711 30.711 30.415 0.297 RESID 383 (Q): H 7.697 7.697 7.482 0.215 RESID 384 (P): HA 4.614 4.614 4.371 0.243 RESID 384 (P): C 175.576 175.576 175.705 -0.129 RESID 384 (P): CA 64.002 64.002 63.172 0.830 RESID 384 (P): CB 32.545 32.545 31.867 0.678 RESID 385 (W): N 126.621 126.621 125.953 0.668 RESID 385 (W): HA 4.511 4.511 4.819 -0.308 RESID 385 (W): C 172.096 172.096 172.775 -0.679 RESID 385 (W): CA 56.082 56.082 56.461 -0.379 RESID 385 (W): CB 34.174 34.174 33.010 1.164 RESID 385 (W): H 8.063 8.063 7.655 0.408 RESID 386 (Y): N 124.129 124.129 120.221 3.908 RESID 386 (Y): HA 5.218 5.218 4.462 0.756 RESID 386 (Y): C 173.544 173.544 174.151 -0.607 RESID 386 (Y): CA 56.769 56.769 56.173 0.596 RESID 386 (Y): CB 40.433 40.433 38.117 2.316 RESID 386 (Y): H 7.954 7.954 7.278 0.676 RESID 387 (V): N 121.167 121.167 122.928 -1.761 RESID 387 (V): HA 3.863 3.863 4.558 -0.695 RESID 387 (V): C 172.675 172.675 174.478 -1.803 RESID 387 (V): CA 61.257 61.257 60.864 0.393 RESID 387 (V): CB 34.133 34.133 34.371 -0.238 RESID 387 (V): H 8.409 8.409 7.948 0.461 RESID 388 (L): N 127.479 127.479 127.732 -0.253 RESID 388 (L): HA 5.423 5.423 4.851 0.572 RESID 388 (L): CA 53.496 53.496 54.080 -0.584 RESID 388 (L): CB 44.755 44.755 44.102 0.653 RESID 388 (L): H 8.200 8.200 8.976 -0.776 RESID 389 (V): N 120.778 120.778 116.937 3.841 RESID 389 (V): HA 5.840 5.840 4.743 1.097 RESID 389 (V): C 174.934 174.934 175.020 -0.086 RESID 389 (V): CA 57.827 57.827 60.064 -2.237 RESID 389 (V): CB 33.693 33.693 34.938 -1.245 RESID 389 (V): H 9.314 9.314 8.381 0.933 RESID 390 (S): N 113.588 113.588 121.345 -7.757 RESID 390 (S): HA 4.850 4.850 4.864 -0.014 RESID 390 (S): C 174.691 174.691 175.602 -0.911 RESID 390 (S): CA 58.213 58.213 57.538 0.674 RESID 390 (S): CB 66.007 66.007 63.151 2.856 RESID 390 (S): H 8.803 8.803 8.654 0.149 RESID 391 (G): N 115.161 115.161 115.776 -0.615 RESID 391 (G): C 172.208 172.208 173.178 -0.970 RESID 391 (G): CA 44.325 44.325 46.093 -1.768 RESID 391 (G): H 8.436 8.436 8.341 0.095 RESID 392 (V): N 117.033 117.033 120.497 -3.464 RESID 392 (V): HA 4.480 4.480 4.336 0.144 RESID 392 (V): C 174.635 174.635 173.799 0.836 RESID 392 (V): CA 62.203 62.203 61.703 0.499 RESID 392 (V): CB 34.237 34.237 34.672 -0.435 RESID 392 (V): H 7.188 7.188 7.771 -0.583 RESID 393 (Y): N 124.867 124.867 122.508 2.359 RESID 393 (Y): HA 4.801 4.801 4.785 0.016 RESID 393 (Y): C 175.550 175.550 176.701 -1.151 RESID 393 (Y): CA 56.285 56.285 57.031 -0.746 RESID 393 (Y): CB 42.543 42.543 41.781 0.762 RESID 393 (Y): H 9.517 9.517 8.416 1.101 RESID 394 (A): N 124.217 124.217 126.871 -2.654 RESID 394 (A): HA 2.771 2.771 3.796 -1.025 RESID 394 (A): C 175.911 175.911 177.086 -1.175 RESID 394 (A): CA 53.257 53.257 54.973 -1.716 RESID 394 (A): CB 19.021 19.021 19.033 -0.012 RESID 394 (A): H 8.984 8.984 8.899 0.085 RESID 395 (S): N 106.325 106.325 109.537 -3.212 RESID 395 (S): HA 4.769 4.769 4.755 0.014 RESID 395 (S): C 173.686 173.686 175.373 -1.687 RESID 395 (S): CA 56.031 56.031 56.671 -0.640 RESID 395 (S): CB 66.773 66.773 66.329 0.444 RESID 395 (S): H 7.251 7.251 7.819 -0.568 RESID 396 (K): N 123.531 123.531 119.067 4.464 RESID 396 (K): HA 2.894 2.894 3.957 -1.063 RESID 396 (K): C 178.040 178.040 177.944 0.096 RESID 396 (K): CA 59.543 59.543 58.649 0.894 RESID 396 (K): CB 31.636 31.636 31.192 0.444 RESID 396 (K): H 8.742 8.742 8.381 0.361 RESID 397 (E): N 118.740 118.740 119.186 -0.446 RESID 397 (E): HA 3.814 3.814 3.919 -0.105 RESID 397 (E): C 179.136 179.136 178.401 0.735 RESID 397 (E): CA 60.077 60.077 59.225 0.852 RESID 397 (E): CB 28.748 28.748 28.667 0.081 RESID 397 (E): H 8.529 8.529 8.615 -0.086 RESID 398 (E): N 119.987 119.987 119.646 0.341 RESID 398 (E): HA 3.835 3.835 4.216 -0.381 RESID 398 (E): C 178.564 178.564 178.087 0.477 RESID 398 (E): CA 59.362 59.362 57.748 1.615 RESID 398 (E): CB 30.431 30.431 29.766 0.665 RESID 398 (E): H 7.804 7.804 8.276 -0.472 RESID 399 (A): N 122.630 122.630 121.954 0.676 RESID 399 (A): HA 2.588 2.588 3.494 -0.906 RESID 399 (A): C 177.764 177.764 178.911 -1.147 RESID 399 (A): CA 54.361 54.361 54.228 0.133 RESID 399 (A): CB 17.665 17.665 18.338 -0.673 RESID 399 (A): H 7.294 7.294 7.431 -0.137 RESID 400 (K): N 115.403 115.403 118.879 -3.476 RESID 400 (K): HA 3.770 3.770 4.001 -0.231 RESID 400 (K): C 180.700 180.700 179.124 1.576 RESID 400 (K): CA 59.542 59.542 59.359 0.182 RESID 400 (K): CB 31.833 31.833 32.551 -0.718 RESID 400 (K): H 8.001 8.001 8.223 -0.222 RESID 401 (K): N 119.756 119.756 118.591 1.165 RESID 401 (K): HA 3.969 3.969 4.114 -0.145 RESID 401 (K): C 178.347 178.347 178.665 -0.318 RESID 401 (K): CA 58.976 58.976 58.539 0.437 RESID 401 (K): CB 32.298 32.298 31.601 0.697 RESID 401 (K): H 7.788 7.788 7.537 0.251 RESID 402 (A): N 120.725 120.725 123.012 -2.287 RESID 402 (A): HA 4.143 4.143 4.069 0.074 RESID 402 (A): C 180.118 180.118 179.108 1.010 RESID 402 (A): CA 53.772 53.772 54.393 -0.621 RESID 402 (A): CB 18.469 18.469 17.633 0.836 RESID 402 (A): H 7.334 7.334 7.546 -0.212 RESID 403 (V): N 120.431 120.431 119.162 1.269 RESID 403 (V): HA 3.362 3.362 3.686 -0.324 RESID 403 (V): C 177.205 177.205 177.177 0.028 RESID 403 (V): CA 66.728 66.728 65.371 1.357 RESID 403 (V): CB 31.733 31.733 31.933 -0.200 RESID 403 (V): H 7.480 7.480 7.411 0.069 RESID 404 (S): N 110.126 110.126 113.460 -3.334 RESID 404 (S): HA 4.143 4.143 4.218 -0.075 RESID 404 (S): C 174.813 174.813 175.983 -1.170 RESID 404 (S): CA 60.751 60.751 60.973 -0.222 RESID 404 (S): CB 63.287 63.287 62.740 0.547 RESID 404 (S): H 7.326 7.326 7.943 -0.617 RESID 405 (T): N 110.438 110.438 115.011 -4.573 RESID 405 (T): HA 4.461 4.461 4.150 0.311 RESID 405 (T): C 175.081 175.081 175.538 -0.457 RESID 405 (T): CA 61.761 61.761 63.943 -2.182 RESID 405 (T): CB 69.795 69.795 69.160 0.635 RESID 405 (T): H 7.634 7.634 8.027 -0.393 RESID 406 (L): N 123.244 123.244 123.836 -0.592 RESID 406 (L): HA 4.640 4.640 4.350 0.290 RESID 406 (L): C 174.599 174.599 175.497 -0.898 RESID 406 (L): CA 53.295 53.295 53.614 -0.319 RESID 406 (L): CB 40.709 40.709 41.079 -0.370 RESID 406 (L): H 7.478 7.478 7.477 0.001 RESID 407 (P): HA 4.493 4.493 4.503 -0.010 RESID 407 (P): C 177.743 177.743 177.369 0.374 RESID 407 (P): CA 63.144 63.144 62.404 0.740 RESID 407 (P): CB 32.921 32.921 32.478 0.443 RESID 408 (A): N 128.809 128.809 121.543 7.266 RESID 408 (A): HA 3.946 3.946 4.031 -0.085 RESID 408 (A): C 180.517 180.517 179.244 1.273 RESID 408 (A): CA 56.505 56.505 55.356 1.149 RESID 408 (A): CB 18.345 18.345 18.773 -0.428 RESID 408 (A): H 9.168 9.168 8.613 0.555 RESID 409 (D): N 116.520 116.520 118.726 -2.206 RESID 409 (D): HA 4.462 4.462 4.381 0.081 RESID 409 (D): C 178.081 178.081 177.894 0.187 RESID 409 (D): CA 56.935 56.935 57.027 -0.092 RESID 409 (D): CB 40.359 40.359 39.667 0.692 RESID 409 (D): H 9.359 9.359 8.950 0.409 RESID 410 (V): N 117.452 117.452 118.426 -0.974 RESID 410 (V): HA 4.089 4.089 4.086 0.003 RESID 410 (V): C 178.675 178.675 178.068 0.607 RESID 410 (V): CA 64.875 64.875 65.342 -0.467 RESID 410 (V): CB 31.285 31.285 32.220 -0.935 RESID 410 (V): H 7.355 7.355 7.883 -0.528 RESID 411 (Q): N 119.387 119.387 119.760 -0.373 RESID 411 (Q): HA 3.644 3.644 3.998 -0.354 RESID 411 (Q): C 179.168 179.168 178.371 0.797 RESID 411 (Q): CA 60.712 60.712 58.511 2.201 RESID 411 (Q): CB 28.510 28.510 28.616 -0.106 RESID 411 (Q): H 8.271 8.271 8.180 0.091 RESID 412 (A): N 118.634 118.634 123.439 -4.805 RESID 412 (A): HA 4.265 4.265 4.141 0.124 RESID 412 (A): C 177.949 177.949 178.445 -0.496 RESID 412 (A): CA 53.941 53.941 54.636 -0.695 RESID 412 (A): CB 18.327 18.327 18.454 -0.127 RESID 412 (A): H 7.794 7.794 8.597 -0.803 RESID 413 (K): N 115.842 115.842 116.002 -0.160 RESID 413 (K): HA 4.332 4.332 4.205 0.127 RESID 413 (K): C 175.829 175.829 175.902 -0.073 RESID 413 (K): CA 55.370 55.370 55.597 -0.227 RESID 413 (K): CB 31.484 31.484 31.558 -0.074 RESID 413 (K): H 7.398 7.398 7.546 -0.148 RESID 414 (N): N 113.776 113.776 117.324 -3.548 RESID 414 (N): HA 4.536 4.536 4.549 -0.013 RESID 414 (N): C 171.075 171.075 173.719 -2.644 RESID 414 (N): CA 54.063 54.063 52.990 1.073 RESID 414 (N): CB 37.081 37.081 37.084 -0.003 RESID 414 (N): H 8.178 8.178 8.038 0.140 RESID 415 (P): HA 5.002 5.002 4.416 0.586 RESID 415 (P): C 175.682 175.682 176.395 -0.713 RESID 415 (P): CA 63.490 63.490 63.710 -0.220 RESID 415 (P): CB 33.585 33.585 32.353 1.232 RESID 416 (W): N 117.925 117.925 118.352 -0.427 RESID 416 (W): HA 5.017 5.017 4.889 0.128 RESID 416 (W): C 173.607 173.607 174.283 -0.676 RESID 416 (W): CA 53.995 53.995 54.323 -0.328 RESID 416 (W): CB 31.507 31.507 30.280 1.227 RESID 416 (W): H 7.921 7.921 8.169 -0.248 RESID 417 (A): N 123.924 123.924 124.091 -0.167 RESID 417 (A): HA 4.755 4.755 4.523 0.232 RESID 417 (A): C 174.171 174.171 176.825 -2.654 RESID 417 (A): CA 51.637 51.637 51.450 0.187 RESID 417 (A): CB 19.468 19.468 19.085 0.383 RESID 417 (A): H 8.878 8.878 8.512 0.366 RESID 418 (K): N 129.441 129.441 126.712 2.729 RESID 418 (K): HA 5.021 5.021 4.452 0.569 RESID 418 (K): C 173.451 173.451 174.127 -0.676 RESID 418 (K): CA 52.564 52.564 52.406 0.158 RESID 418 (K): CB 36.983 36.983 32.498 4.485 RESID 418 (K): H 9.235 9.235 8.102 1.133 RESID 419 (P): HA 3.764 3.764 3.904 -0.140 RESID 419 (P): C 178.893 178.893 177.991 0.902 RESID 419 (P): CA 62.895 62.895 63.091 -0.196 RESID 419 (P): CB 32.720 32.720 31.909 0.811 RESID 420 (L): N 126.746 126.746 125.250 1.496 RESID 420 (L): HA 3.803 3.803 3.861 -0.058 RESID 420 (L): C 179.040 179.040 178.758 0.282 RESID 420 (L): CA 57.368 57.368 58.324 -0.956 RESID 420 (L): CB 39.941 39.941 41.190 -1.249 RESID 420 (L): H 9.179 9.179 8.695 0.484 RESID 421 (R): N 118.262 118.262 116.269 1.993 RESID 421 (R): HA 4.059 4.059 3.862 0.197 RESID 421 (R): C 178.140 178.140 177.015 1.125 RESID 421 (R): CA 59.093 59.093 58.359 0.734 RESID 421 (R): CB 29.956 29.956 29.641 0.315 RESID 421 (R): H 8.014 8.014 8.337 -0.323 RESID 422 (Q): N 116.539 116.539 116.705 -0.166 RESID 422 (Q): HA 4.210 4.210 4.275 -0.065 RESID 422 (Q): C 177.594 177.594 177.838 -0.244 RESID 422 (Q): CA 57.733 57.733 57.504 0.229 RESID 422 (Q): CB 29.178 29.178 30.028 -0.850 RESID 422 (Q): H 7.258 7.258 7.755 -0.497 RESID 423 (V): N 119.665 119.665 121.913 -2.248 RESID 423 (V): HA 3.548 3.548 3.693 -0.145 RESID 423 (V): C 177.040 177.040 178.017 -0.977 RESID 423 (V): CA 65.447 65.447 65.370 0.077 RESID 423 (V): CB 32.553 32.553 31.491 1.062 RESID 423 (V): H 7.090 7.090 8.432 -1.342 RESID 424 (Q): N 115.032 115.032 118.103 -3.071 RESID 424 (Q): HA 3.565 3.565 4.058 -0.493 RESID 424 (Q): C 177.994 177.994 176.574 1.420 RESID 424 (Q): CA 58.883 58.883 57.628 1.255 RESID 424 (Q): CB 27.060 27.060 28.110 -1.050 RESID 424 (Q): H 8.553 8.553 7.888 0.665 RESID 425 (A): N 120.742 120.742 121.338 -0.596 RESID 425 (A): HA 4.158 4.158 4.049 0.109 RESID 425 (A): C 178.545 178.545 178.201 0.344 RESID 425 (A): CA 54.275 54.275 54.613 -0.338 RESID 425 (A): CB 18.322 18.322 19.100 -0.778 RESID 425 (A): H 7.366 7.366 8.078 -0.712 RESID 426 (D): N 117.066 117.066 118.683 -1.617 RESID 426 (D): HA 4.708 4.708 4.520 0.188 RESID 426 (D): C 176.876 176.876 178.615 -1.739 RESID 426 (D): CA 55.223 55.223 56.309 -1.085 RESID 426 (D): CB 42.500 42.500 41.237 1.263 RESID 426 (D): H 7.628 7.628 7.743 -0.115 RESID 427 (L): N 119.853 119.853 121.202 -1.349 RESID 427 (L): HA 4.299 4.299 4.276 0.023 RESID 427 (L): C 176.118 176.118 176.217 -0.099 RESID 427 (L): CA 54.986 54.986 54.655 0.331 RESID 427 (L): CB 42.078 42.078 40.105 1.973 RESID 427 (L): H 7.242 7.242 7.857 -0.615 N HA C CA CB H RESID 325 (G): 0.693 ----- 0.584 0.591 ----- 0.526 RESID 326 (S): -1.875 0.115 -0.418 1.279 1.242 0.133 RESID 332 (H): ----- 0.013 1.167 -0.273 -0.486 ----- RESID 333 (G): -0.220 ----- -0.485 0.052 ----- 0.215 RESID 334 (S): 0.186 0.340 0.813 -0.686 0.145 0.795 RESID 335 (N): 0.201 0.074 1.581 0.320 -2.065 0.211 RESID 336 (N): -2.609 0.109 0.237 0.118 -0.126 -0.127 RESID 337 (N): -3.922 -0.276 0.558 0.293 -0.367 0.090 RESID 338 (G): 0.047 ----- 0.160 0.899 ----- -0.305 RESID 339 (S): -1.172 -0.104 -0.049 0.470 0.558 -0.244 RESID 340 (L): -1.304 -0.430 0.208 -0.581 0.364 0.017 RESID 341 (K): 2.031 -0.244 -1.072 0.603 0.285 0.375 RESID 342 (S): -4.493 0.043 -1.770 -1.348 -0.479 -0.097 RESID 343 (A): -0.977 0.001 -1.573 0.012 -0.669 -1.078 RESID 344 (P): ----- -0.082 1.808 0.355 0.791 ----- RESID 345 (S): -1.942 -0.378 -1.369 1.776 0.149 0.454 RESID 346 (S): -4.992 0.054 0.372 -2.656 0.758 -0.706 RESID 347 (H): 3.259 -0.227 -1.462 0.782 1.211 0.396 RESID 348 (Y): -4.841 0.301 -1.207 -0.422 1.748 0.918 RESID 349 (T): 2.205 0.299 0.547 -1.346 0.175 0.685 RESID 350 (L): 2.732 0.257 1.347 -0.166 -0.819 -0.348 RESID 351 (Q): 3.367 -0.312 -0.428 1.438 -3.706 0.727 RESID 352 (L): -0.725 -0.030 0.353 -0.720 0.128 0.740 RESID 353 (S): -1.899 -0.145 -0.429 -0.228 -1.266 -0.539 RESID 354 (S): -0.933 0.716 0.692 -0.162 -0.336 -0.013 RESID 355 (S): -0.526 -0.050 -0.397 -0.361 -0.399 2.054 RESID 356 (S): 1.208 -0.642 0.392 0.673 0.174 -0.198 RESID 357 (N): 2.261 -0.135 -1.236 -1.024 -1.006 0.355 RESID 358 (Y): 1.149 -0.932 0.260 -0.344 -0.707 -0.933 RESID 359 (D): -0.130 -0.212 1.129 -0.959 0.115 -0.817 RESID 360 (N): 2.396 -0.307 0.246 -0.082 -0.542 0.060 RESID 361 (L): -0.133 -0.023 -0.429 -0.957 0.898 -0.740 RESID 362 (N): -0.882 -0.025 -0.341 -0.045 1.089 -0.159 RESID 363 (G): -3.590 ----- 0.735 -0.244 ----- 0.147 RESID 364 (W): 0.736 -0.054 -1.185 0.739 -1.657 -0.246 RESID 365 (A): -1.166 -0.198 -0.247 -0.108 -0.764 -1.195 RESID 366 (K): -2.288 0.196 1.422 -0.174 0.027 -0.498 RESID 367 (K): 3.276 -0.044 -0.483 0.091 -0.241 0.497 RESID 368 (E): -0.023 -0.067 -1.601 -2.176 -1.490 -0.148 RESID 369 (N): -1.017 0.033 0.474 0.178 -0.019 0.176 RESID 370 (L): -2.717 0.218 0.555 -0.075 1.024 0.121 RESID 371 (K): -4.685 0.150 -0.174 -0.719 0.390 0.238 RESID 372 (N): -2.914 0.035 0.088 -0.759 -0.219 -0.157 RESID 373 (Y): 1.261 0.288 -0.336 -0.248 0.109 -0.092 RESID 374 (V): -1.958 0.116 -1.353 -0.449 3.354 0.375 RESID 375 (V): -1.874 1.281 -0.165 -2.520 0.863 0.367 RESID 376 (Y): 0.208 0.405 -0.971 -0.180 1.059 0.975 RESID 377 (E): 1.753 1.114 -0.262 0.011 1.646 0.189 RESID 378 (T): 4.991 0.322 1.214 -1.591 0.918 1.348 RESID 379 (T): 2.957 0.473 0.270 -0.448 2.505 0.221 RESID 380 (R): -2.141 -0.286 0.067 0.301 0.294 1.025 RESID 381 (N): ----- -0.214 -0.008 1.060 -0.525 ----- RESID 382 (G): -2.692 ----- -0.714 -0.425 ----- -0.100 RESID 383 (Q): 1.872 0.322 -0.938 -0.003 0.297 0.215 RESID 384 (P): ----- 0.243 -0.129 0.830 0.678 ----- RESID 385 (W): 0.668 -0.308 -0.679 -0.379 1.164 0.408 RESID 386 (Y): 3.908 0.756 -0.607 0.596 2.316 0.676 RESID 387 (V): -1.761 -0.695 -1.803 0.393 -0.238 0.461 RESID 388 (L): -0.253 0.572 ----- -0.584 0.653 -0.776 RESID 389 (V): 3.841 1.097 -0.086 -2.237 -1.245 0.933 RESID 390 (S): -7.757 -0.014 -0.911 0.674 2.856 0.149 RESID 391 (G): -0.615 ----- -0.970 -1.768 ----- 0.095 RESID 392 (V): -3.464 0.144 0.836 0.499 -0.435 -0.583 RESID 393 (Y): 2.359 0.016 -1.151 -0.746 0.762 1.101 RESID 394 (A): -2.654 -1.025 -1.175 -1.716 -0.012 0.085 RESID 395 (S): -3.212 0.014 -1.687 -0.640 0.444 -0.568 RESID 396 (K): 4.464 -1.063 0.096 0.894 0.444 0.361 RESID 397 (E): -0.446 -0.105 0.735 0.852 0.081 -0.086 RESID 398 (E): 0.341 -0.381 0.477 1.615 0.665 -0.472 RESID 399 (A): 0.676 -0.906 -1.147 0.133 -0.673 -0.137 RESID 400 (K): -3.476 -0.231 1.576 0.182 -0.718 -0.222 RESID 401 (K): 1.165 -0.145 -0.318 0.437 0.697 0.251 RESID 402 (A): -2.287 0.074 1.010 -0.621 0.836 -0.212 RESID 403 (V): 1.269 -0.324 0.028 1.357 -0.200 0.069 RESID 404 (S): -3.334 -0.075 -1.170 -0.222 0.547 -0.617 RESID 405 (T): -4.573 0.311 -0.457 -2.182 0.635 -0.393 RESID 406 (L): -0.592 0.290 -0.898 -0.319 -0.370 0.001 RESID 407 (P): ----- -0.010 0.374 0.740 0.443 ----- RESID 408 (A): 7.266 -0.085 1.273 1.149 -0.428 0.555 RESID 409 (D): -2.206 0.081 0.187 -0.092 0.692 0.409 RESID 410 (V): -0.974 0.003 0.607 -0.467 -0.935 -0.528 RESID 411 (Q): -0.373 -0.354 0.797 2.201 -0.106 0.091 RESID 412 (A): -4.805 0.124 -0.496 -0.695 -0.127 -0.803 RESID 413 (K): -0.160 0.127 -0.073 -0.227 -0.074 -0.148 RESID 414 (N): -3.548 -0.013 -2.644 1.073 -0.003 0.140 RESID 415 (P): ----- 0.586 -0.713 -0.220 1.232 ----- RESID 416 (W): -0.427 0.128 -0.676 -0.328 1.227 -0.248 RESID 417 (A): -0.167 0.232 -2.654 0.187 0.383 0.366 RESID 418 (K): 2.729 0.569 -0.676 0.158 4.485 1.133 RESID 419 (P): ----- -0.140 0.902 -0.196 0.811 ----- RESID 420 (L): 1.496 -0.058 0.282 -0.956 -1.249 0.484 RESID 421 (R): 1.993 0.197 1.125 0.734 0.315 -0.323 RESID 422 (Q): -0.166 -0.065 -0.244 0.229 -0.850 -0.497 RESID 423 (V): -2.248 -0.145 -0.977 0.077 1.062 -1.342 RESID 424 (Q): -3.071 -0.493 1.420 1.255 -1.050 0.665 RESID 425 (A): -0.596 0.109 0.344 -0.338 -0.778 -0.712 RESID 426 (D): -1.617 0.188 -1.739 -1.085 1.263 -0.115 RESID 427 (L): -1.349 0.023 -0.099 0.331 1.973 -0.615 DATA CS_STAT_INFO N RMS: 2.600 ppm Count: 92 Average Difference: 0.505 +/- 2.565 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 105 Average Difference: -0.043 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 0.971 ppm Count: 98 Average Difference: 0.142 +/- 0.965 ppm DATA CS_STAT_INFO CA RMS: 0.912 ppm Count: 99 Average Difference: 0.095 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 93 Average Difference: -0.243 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 92 Average Difference: -0.051 +/- 0.582 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 119.288 2.595 RESID 324 (R): HA 4.344 4.344 3.971 0.373 RESID 324 (R): C 176.887 176.887 175.958 0.929 RESID 324 (R): CA 56.505 56.505 57.184 -0.679 RESID 324 (R): CB 30.734 30.734 29.431 1.303 RESID 324 (R): H 8.373 8.373 8.712 -0.339 RESID 325 (G): N 111.231 111.231 109.036 2.195 RESID 325 (G): C 174.037 174.037 173.598 0.439 RESID 325 (G): CA 45.228 45.228 45.315 -0.087 RESID 325 (G): H 8.683 8.683 8.323 0.360 RESID 326 (S): N 115.541 115.541 117.998 -2.457 RESID 326 (S): HA 4.377 4.377 4.368 0.009 RESID 326 (S): C 174.454 174.454 173.949 0.505 RESID 326 (S): CA 58.315 58.315 58.133 0.182 RESID 326 (S): CB 63.902 63.902 63.172 0.730 RESID 326 (S): H 8.237 8.237 8.000 0.237 RESID 332 (H): HA 4.580 4.580 4.204 0.376 RESID 332 (H): C 175.292 175.292 177.140 -1.848 RESID 332 (H): CA 55.946 55.946 56.023 -0.077 RESID 332 (H): CB 30.123 30.123 30.243 -0.120 RESID 333 (G): N 110.527 110.527 109.038 1.489 RESID 333 (G): C 174.126 174.126 174.048 0.078 RESID 333 (G): CA 45.327 45.327 45.282 0.045 RESID 333 (G): H 8.540 8.540 8.349 0.191 RESID 334 (S): N 115.752 115.752 113.861 1.891 RESID 334 (S): HA 4.436 4.436 4.047 0.389 RESID 334 (S): C 174.538 174.538 174.281 0.257 RESID 334 (S): CA 58.486 58.486 58.564 -0.078 RESID 334 (S): CB 63.927 63.927 64.295 -0.368 RESID 334 (S): H 8.356 8.356 6.780 1.576 RESID 335 (N): N 120.410 120.410 116.527 3.883 RESID 335 (N): HA 4.729 4.729 4.787 -0.058 RESID 335 (N): C 175.116 175.116 173.206 1.910 RESID 335 (N): CA 53.386 53.386 52.346 1.040 RESID 335 (N): CB 38.668 38.668 39.380 -0.712 RESID 335 (N): H 8.575 8.575 8.519 0.056 RESID 336 (N): N 119.094 119.094 118.000 1.094 RESID 336 (N): HA 4.729 4.729 4.900 -0.171 RESID 336 (N): C 175.395 175.395 173.863 1.532 RESID 336 (N): CA 53.385 53.385 52.939 0.446 RESID 336 (N): CB 38.669 38.669 38.708 -0.039 RESID 336 (N): H 8.447 8.447 8.876 -0.429 RESID 337 (N): N 118.915 118.915 117.060 1.855 RESID 337 (N): HA 4.534 4.534 4.848 -0.314 RESID 337 (N): C 176.390 176.390 174.000 2.390 RESID 337 (N): CA 53.991 53.991 53.772 0.219 RESID 337 (N): CB 38.621 38.621 38.729 -0.108 RESID 337 (N): H 8.446 8.446 8.649 -0.203 RESID 338 (G): N 108.851 108.851 108.439 0.412 RESID 338 (G): C 175.459 175.459 174.800 0.659 RESID 338 (G): CA 46.752 46.752 45.658 1.094 RESID 338 (G): H 8.454 8.454 7.824 0.630 RESID 339 (S): N 116.218 116.218 115.863 0.355 RESID 339 (S): HA 4.229 4.229 4.278 -0.049 RESID 339 (S): C 175.869 175.869 175.840 0.029 RESID 339 (S): CA 59.759 59.759 58.723 1.036 RESID 339 (S): CB 62.973 62.973 63.078 -0.105 RESID 339 (S): H 8.170 8.170 8.351 -0.181 RESID 340 (L): N 121.515 121.515 119.281 2.234 RESID 340 (L): HA 4.002 4.002 4.040 -0.038 RESID 340 (L): C 178.399 178.399 177.920 0.479 RESID 340 (L): CA 57.151 57.151 57.161 -0.010 RESID 340 (L): CB 42.076 42.076 41.740 0.336 RESID 340 (L): H 7.790 7.790 7.670 0.120 RESID 341 (K): N 117.145 117.145 117.046 0.099 RESID 341 (K): HA 3.808 3.808 4.025 -0.217 RESID 341 (K): C 176.960 176.960 178.700 -1.740 RESID 341 (K): CA 59.192 59.192 58.645 0.547 RESID 341 (K): CB 32.793 32.793 32.575 0.218 RESID 341 (K): H 7.893 7.893 7.663 0.230 RESID 342 (S): N 110.377 110.377 114.962 -4.585 RESID 342 (S): HA 4.369 4.369 4.408 -0.039 RESID 342 (S): C 173.735 173.735 173.542 0.193 RESID 342 (S): CA 58.141 58.141 58.042 0.099 RESID 342 (S): CB 63.900 63.900 61.791 2.110 RESID 342 (S): H 7.546 7.546 7.819 -0.273 RESID 343 (A): N 125.662 125.662 124.911 0.751 RESID 343 (A): HA 4.362 4.362 4.555 -0.193 RESID 343 (A): C 174.051 174.051 174.598 -0.547 RESID 343 (A): CA 50.572 50.572 49.973 0.599 RESID 343 (A): CB 18.134 18.134 19.985 -1.851 RESID 343 (A): H 6.852 6.852 7.926 -1.074 RESID 344 (P): HA 4.238 4.238 4.371 -0.133 RESID 344 (P): C 178.184 178.184 176.218 1.966 RESID 344 (P): CA 63.082 63.082 62.694 0.388 RESID 344 (P): CB 31.604 31.604 30.846 0.757 RESID 345 (S): N 118.662 118.662 118.854 -0.192 RESID 345 (S): HA 3.825 3.825 4.273 -0.448 RESID 345 (S): C 174.231 174.231 174.483 -0.252 RESID 345 (S): CA 60.892 60.892 58.776 2.116 RESID 345 (S): CB 63.223 63.223 62.968 0.255 RESID 345 (S): H 8.566 8.566 8.222 0.344 RESID 346 (S): N 111.938 111.938 115.843 -3.905 RESID 346 (S): HA 4.383 4.383 4.569 -0.186 RESID 346 (S): C 175.152 175.152 174.169 0.983 RESID 346 (S): CA 58.247 58.247 58.888 -0.641 RESID 346 (S): CB 63.958 63.958 63.242 0.716 RESID 346 (S): H 7.675 7.675 8.161 -0.486 RESID 347 (H): N 122.882 122.882 120.565 2.317 RESID 347 (H): HA 4.850 4.850 4.945 -0.095 RESID 347 (H): C 173.574 173.574 174.444 -0.870 RESID 347 (H): CA 56.075 56.075 55.271 0.804 RESID 347 (H): CB 31.848 31.848 30.975 0.873 RESID 347 (H): H 7.628 7.628 7.213 0.415 RESID 348 (Y): N 117.921 117.921 124.180 -6.259 RESID 348 (Y): HA 4.989 4.989 4.738 0.251 RESID 348 (Y): C 174.086 174.086 174.662 -0.576 RESID 348 (Y): CA 58.187 58.187 58.426 -0.239 RESID 348 (Y): CB 43.834 43.834 41.564 2.270 RESID 348 (Y): H 9.606 9.606 9.371 0.235 RESID 349 (T): N 115.914 115.914 112.351 3.563 RESID 349 (T): HA 5.027 5.027 4.731 0.296 RESID 349 (T): C 172.904 172.904 172.285 0.619 RESID 349 (T): CA 58.835 58.835 60.215 -1.380 RESID 349 (T): CB 70.587 70.587 72.063 -1.476 RESID 349 (T): H 8.974 8.974 8.041 0.933 RESID 350 (L): N 123.392 123.392 118.280 5.112 RESID 350 (L): HA 4.989 4.989 4.532 0.457 RESID 350 (L): C 176.111 176.111 175.062 1.049 RESID 350 (L): CA 53.098 53.098 53.965 -0.867 RESID 350 (L): CB 44.870 44.870 45.183 -0.313 RESID 350 (L): H 8.249 8.249 8.501 -0.252 RESID 351 (Q): N 122.797 122.797 118.812 3.985 RESID 351 (Q): HA 4.553 4.553 4.644 -0.091 RESID 351 (Q): C 175.435 175.435 175.684 -0.249 RESID 351 (Q): CA 55.943 55.943 53.886 2.057 RESID 351 (Q): CB 27.231 27.231 30.325 -3.094 RESID 351 (Q): H 8.915 8.915 7.768 1.147 RESID 352 (L): N 125.239 125.239 127.994 -2.755 RESID 352 (L): HA 4.367 4.367 4.455 -0.088 RESID 352 (L): C 177.250 177.250 177.694 -0.444 RESID 352 (L): CA 56.101 56.101 56.822 -0.721 RESID 352 (L): CB 43.100 43.100 42.982 0.118 RESID 352 (L): H 8.920 8.920 8.315 0.605 RESID 353 (S): N 106.816 106.816 109.733 -2.917 RESID 353 (S): HA 4.493 4.493 4.661 -0.168 RESID 353 (S): C 171.831 171.831 172.274 -0.443 RESID 353 (S): CA 57.160 57.160 57.365 -0.206 RESID 353 (S): CB 64.360 64.360 64.395 -0.035 RESID 353 (S): H 7.548 7.548 8.596 -1.048 RESID 354 (S): N 113.518 113.518 115.082 -1.564 RESID 354 (S): HA 5.026 5.026 4.156 0.870 RESID 354 (S): C 172.512 172.512 171.340 1.172 RESID 354 (S): CA 57.285 57.285 57.114 0.171 RESID 354 (S): CB 65.347 65.347 63.933 1.414 RESID 354 (S): H 8.127 8.127 8.199 -0.072 RESID 355 (S): N 114.624 114.624 115.862 -1.238 RESID 355 (S): HA 4.106 4.106 4.191 -0.085 RESID 355 (S): C 171.639 171.639 172.238 -0.599 RESID 355 (S): CA 57.276 57.276 57.595 -0.319 RESID 355 (S): CB 64.539 64.539 64.477 0.062 RESID 355 (S): H 8.616 8.616 6.472 2.144 RESID 356 (S): N 116.467 116.467 116.209 0.258 RESID 356 (S): HA 4.241 4.241 4.860 -0.619 RESID 356 (S): C 173.820 173.820 173.161 0.659 RESID 356 (S): CA 59.074 59.074 57.740 1.334 RESID 356 (S): CB 63.741 63.741 63.237 0.504 RESID 356 (S): H 8.132 8.132 8.388 -0.256 RESID 357 (N): N 122.206 122.206 119.812 2.394 RESID 357 (N): HA 4.921 4.921 5.033 -0.112 RESID 357 (N): C 172.965 172.965 174.177 -1.212 RESID 357 (N): CA 52.447 52.447 53.280 -0.833 RESID 357 (N): CB 40.925 40.925 40.206 0.719 RESID 357 (N): H 8.511 8.511 8.389 0.122 RESID 358 (Y): N 127.519 127.519 126.294 1.225 RESID 358 (Y): HA 2.972 2.972 4.002 -1.030 RESID 358 (Y): C 176.522 176.522 176.335 0.187 RESID 358 (Y): CA 61.969 61.969 62.365 -0.396 RESID 358 (Y): CB 37.711 37.711 38.867 -1.156 RESID 358 (Y): H 8.002 8.002 8.715 -0.713 RESID 359 (D): N 118.658 118.658 118.099 0.559 RESID 359 (D): HA 4.144 4.144 4.517 -0.373 RESID 359 (D): C 179.804 179.804 177.310 2.494 RESID 359 (D): CA 57.503 57.503 56.672 0.831 RESID 359 (D): CB 40.178 40.178 40.533 -0.355 RESID 359 (D): H 8.033 8.033 8.963 -0.930 RESID 360 (N): N 119.802 119.802 116.411 3.391 RESID 360 (N): HA 4.303 4.303 4.746 -0.443 RESID 360 (N): C 177.720 177.720 177.077 0.643 RESID 360 (N): CA 55.450 55.450 54.596 0.854 RESID 360 (N): CB 37.763 37.763 38.264 -0.501 RESID 360 (N): H 8.380 8.380 8.292 0.088 RESID 361 (L): N 121.625 121.625 122.375 -0.750 RESID 361 (L): HA 4.097 4.097 4.229 -0.132 RESID 361 (L): C 177.738 177.738 177.631 0.107 RESID 361 (L): CA 57.565 57.565 58.363 -0.798 RESID 361 (L): CB 42.728 42.728 41.870 0.858 RESID 361 (L): H 7.243 7.243 8.220 -0.977 RESID 362 (N): N 116.601 116.601 116.943 -0.342 RESID 362 (N): HA 4.145 4.145 4.338 -0.193 RESID 362 (N): C 177.253 177.253 177.857 -0.604 RESID 362 (N): CA 56.527 56.527 56.354 0.173 RESID 362 (N): CB 39.326 39.326 37.131 2.195 RESID 362 (N): H 8.284 8.284 7.938 0.346 RESID 363 (G): N 104.958 104.958 108.570 -3.612 RESID 363 (G): C 176.323 176.323 175.949 0.374 RESID 363 (G): CA 46.839 46.839 46.999 -0.160 RESID 363 (G): H 8.334 8.334 7.878 0.456 RESID 364 (W): N 125.066 125.066 124.110 0.956 RESID 364 (W): HA 4.226 4.226 4.298 -0.072 RESID 364 (W): C 176.509 176.509 177.065 -0.556 RESID 364 (W): CA 61.489 61.489 61.028 0.461 RESID 364 (W): CB 27.876 27.876 29.616 -1.740 RESID 364 (W): H 7.833 7.833 7.867 -0.034 RESID 365 (A): N 120.030 120.030 121.862 -1.832 RESID 365 (A): HA 2.994 2.994 3.286 -0.292 RESID 365 (A): C 179.186 179.186 179.443 -0.257 RESID 365 (A): CA 55.001 55.001 55.208 -0.207 RESID 365 (A): CB 17.088 17.088 17.941 -0.853 RESID 365 (A): H 7.701 7.701 9.083 -1.382 RESID 366 (K): N 115.064 115.064 115.785 -0.721 RESID 366 (K): HA 4.033 4.033 3.970 0.063 RESID 366 (K): C 180.830 180.830 178.680 2.150 RESID 366 (K): CA 58.991 58.991 57.841 1.150 RESID 366 (K): CB 32.350 32.350 32.198 0.152 RESID 366 (K): H 7.562 7.562 7.854 -0.292 RESID 367 (K): N 123.180 123.180 120.133 3.047 RESID 367 (K): HA 3.907 3.907 3.971 -0.064 RESID 367 (K): C 178.319 178.319 178.504 -0.185 RESID 367 (K): CA 59.044 59.044 58.572 0.472 RESID 367 (K): CB 32.066 32.066 32.131 -0.065 RESID 367 (K): H 8.067 8.067 7.292 0.775 RESID 368 (E): N 114.882 114.882 114.797 0.085 RESID 368 (E): HA 3.917 3.917 4.063 -0.146 RESID 368 (E): C 174.639 174.639 175.374 -0.735 RESID 368 (E): CA 55.016 55.016 56.069 -1.053 RESID 368 (E): CB 27.677 27.677 29.070 -1.393 RESID 368 (E): H 7.488 7.488 7.386 0.102 RESID 369 (N): N 114.944 114.944 115.197 -0.253 RESID 369 (N): HA 4.272 4.272 4.231 0.041 RESID 369 (N): C 174.759 174.759 174.768 -0.009 RESID 369 (N): CA 53.704 53.704 53.589 0.115 RESID 369 (N): CB 37.059 37.059 36.967 0.092 RESID 369 (N): H 7.772 7.772 7.175 0.597 RESID 370 (L): N 116.008 116.008 117.770 -1.762 RESID 370 (L): HA 4.120 4.120 3.970 0.150 RESID 370 (L): C 177.056 177.056 176.206 0.850 RESID 370 (L): CA 55.118 55.118 55.276 -0.158 RESID 370 (L): CB 41.917 41.917 41.750 0.167 RESID 370 (L): H 7.463 7.463 7.092 0.371 RESID 371 (K): N 120.012 120.012 123.723 -3.711 RESID 371 (K): HA 4.560 4.560 4.463 0.097 RESID 371 (K): C 176.481 176.481 176.276 0.205 RESID 371 (K): CA 55.329 55.329 56.127 -0.798 RESID 371 (K): CB 34.555 34.555 33.279 1.276 RESID 371 (K): H 8.518 8.518 8.362 0.156 RESID 372 (N): N 117.610 117.610 117.472 0.138 RESID 372 (N): HA 4.514 4.514 4.385 0.129 RESID 372 (N): C 173.445 173.445 173.963 -0.518 RESID 372 (N): CA 53.437 53.437 54.115 -0.678 RESID 372 (N): CB 37.932 37.932 36.827 1.105 RESID 372 (N): H 8.734 8.734 9.013 -0.279 RESID 373 (Y): N 117.151 117.151 114.533 2.618 RESID 373 (Y): HA 5.395 5.395 5.385 0.010 RESID 373 (Y): C 173.549 173.549 174.645 -1.096 RESID 373 (Y): CA 55.782 55.782 55.737 0.045 RESID 373 (Y): CB 40.411 40.411 41.035 -0.624 RESID 373 (Y): H 7.570 7.570 7.869 -0.299 RESID 374 (V): N 120.887 120.887 119.362 1.525 RESID 374 (V): HA 4.298 4.298 4.407 -0.109 RESID 374 (V): C 174.289 174.289 174.938 -0.649 RESID 374 (V): CA 61.714 61.714 60.550 1.164 RESID 374 (V): CB 36.584 36.584 34.637 1.947 RESID 374 (V): H 9.140 9.140 8.403 0.737 RESID 375 (V): N 126.060 126.060 121.440 4.620 RESID 375 (V): HA 5.415 5.415 4.461 0.954 RESID 375 (V): C 175.803 175.803 175.643 0.160 RESID 375 (V): CA 60.656 60.656 61.145 -0.489 RESID 375 (V): CB 32.736 32.736 31.549 1.187 RESID 375 (V): H 8.600 8.600 8.243 0.357 RESID 376 (Y): N 125.706 125.706 123.822 1.884 RESID 376 (Y): HA 5.422 5.422 5.037 0.385 RESID 376 (Y): C 172.139 172.139 173.669 -1.530 RESID 376 (Y): CA 55.129 55.129 55.630 -0.501 RESID 376 (Y): CB 41.657 41.657 40.053 1.604 RESID 376 (Y): H 9.292 9.292 7.997 1.295 RESID 377 (E): N 122.063 122.063 120.588 1.475 RESID 377 (E): HA 4.714 4.714 3.843 0.871 RESID 377 (E): C 175.011 175.011 175.471 -0.460 RESID 377 (E): CA 55.143 55.143 55.892 -0.749 RESID 377 (E): CB 32.659 32.659 30.098 2.561 RESID 377 (E): H 8.758 8.758 8.607 0.151 RESID 378 (T): N 122.855 122.855 113.769 9.086 RESID 378 (T): HA 4.848 4.848 4.878 -0.030 RESID 378 (T): C 173.550 173.550 173.582 -0.032 RESID 378 (T): CA 58.732 58.732 59.958 -1.226 RESID 378 (T): CB 70.181 70.181 70.964 -0.783 RESID 378 (T): H 9.160 9.160 7.679 1.481 RESID 379 (T): N 116.629 116.629 113.773 2.856 RESID 379 (T): HA 5.145 5.145 4.574 0.571 RESID 379 (T): C 173.973 173.973 173.148 0.825 RESID 379 (T): CA 60.517 60.517 60.981 -0.464 RESID 379 (T): CB 71.582 71.582 70.085 1.496 RESID 379 (T): H 8.677 8.677 8.314 0.363 RESID 380 (R): N 124.546 124.546 125.135 -0.589 RESID 380 (R): HA 4.308 4.308 4.485 -0.177 RESID 380 (R): C 176.074 176.074 174.438 1.636 RESID 380 (R): CA 55.510 55.510 56.540 -1.030 RESID 380 (R): CB 32.473 32.473 31.339 1.134 RESID 380 (R): H 9.117 9.117 8.712 0.405 RESID 381 (N): HA 4.306 4.306 4.500 -0.194 RESID 381 (N): C 175.444 175.444 176.195 -0.751 RESID 381 (N): CA 54.237 54.237 53.718 0.519 RESID 381 (N): CB 37.213 37.213 36.874 0.339 RESID 382 (G): N 103.015 103.015 104.686 -1.671 RESID 382 (G): C 173.488 173.488 173.769 -0.281 RESID 382 (G): CA 45.473 45.473 46.151 -0.679 RESID 382 (G): H 8.639 8.639 8.848 -0.209 RESID 383 (Q): N 119.903 119.903 118.854 1.049 RESID 383 (Q): HA 5.000 5.000 4.706 0.294 RESID 383 (Q): C 172.730 172.730 173.518 -0.788 RESID 383 (Q): CA 52.691 52.691 52.389 0.302 RESID 383 (Q): CB 30.711 30.711 30.587 0.124 RESID 383 (Q): H 7.697 7.697 8.017 -0.320 RESID 384 (P): HA 4.614 4.614 4.486 0.128 RESID 384 (P): C 175.576 175.576 175.324 0.252 RESID 384 (P): CA 64.002 64.002 62.818 1.184 RESID 384 (P): CB 32.545 32.545 32.041 0.504 RESID 385 (W): N 126.621 126.621 124.141 2.480 RESID 385 (W): HA 4.511 4.511 4.737 -0.226 RESID 385 (W): C 172.096 172.096 173.594 -1.498 RESID 385 (W): CA 56.082 56.082 56.270 -0.188 RESID 385 (W): CB 34.174 34.174 33.032 1.142 RESID 385 (W): H 8.063 8.063 7.604 0.459 RESID 386 (Y): N 124.129 124.129 121.942 2.187 RESID 386 (Y): HA 5.218 5.218 4.430 0.788 RESID 386 (Y): C 173.544 173.544 174.140 -0.596 RESID 386 (Y): CA 56.769 56.769 56.089 0.680 RESID 386 (Y): CB 40.433 40.433 37.248 3.185 RESID 386 (Y): H 7.954 7.954 7.396 0.558 RESID 387 (V): N 121.167 121.167 122.330 -1.163 RESID 387 (V): HA 3.863 3.863 4.456 -0.593 RESID 387 (V): C 172.675 172.675 174.546 -1.871 RESID 387 (V): CA 61.257 61.257 60.661 0.596 RESID 387 (V): CB 34.133 34.133 34.025 0.108 RESID 387 (V): H 8.409 8.409 7.512 0.897 RESID 388 (L): N 127.479 127.479 125.378 2.101 RESID 388 (L): HA 5.423 5.423 4.953 0.470 RESID 388 (L): CA 53.496 53.496 53.242 0.254 RESID 388 (L): CB 44.755 44.755 44.763 -0.008 RESID 388 (L): H 8.200 8.200 8.110 0.090 RESID 389 (V): N 120.778 120.778 113.556 7.222 RESID 389 (V): HA 5.840 5.840 4.628 1.212 RESID 389 (V): C 174.934 174.934 174.529 0.405 RESID 389 (V): CA 57.827 57.827 60.417 -2.590 RESID 389 (V): CB 33.693 33.693 34.930 -1.237 RESID 389 (V): H 9.314 9.314 8.365 0.949 RESID 390 (S): N 113.588 113.588 119.177 -5.589 RESID 390 (S): HA 4.850 4.850 5.327 -0.477 RESID 390 (S): C 174.691 174.691 176.078 -1.387 RESID 390 (S): CA 58.213 58.213 57.108 1.105 RESID 390 (S): CB 66.007 66.007 64.149 1.858 RESID 390 (S): H 8.803 8.803 8.584 0.219 RESID 391 (G): N 115.161 115.161 116.136 -0.975 RESID 391 (G): C 172.208 172.208 173.211 -1.003 RESID 391 (G): CA 44.325 44.325 45.795 -1.470 RESID 391 (G): H 8.436 8.436 8.205 0.231 RESID 392 (V): N 117.033 117.033 115.997 1.036 RESID 392 (V): HA 4.480 4.480 4.403 0.077 RESID 392 (V): C 174.635 174.635 173.751 0.884 RESID 392 (V): CA 62.203 62.203 60.774 1.429 RESID 392 (V): CB 34.237 34.237 33.914 0.323 RESID 392 (V): H 7.188 7.188 7.697 -0.509 RESID 393 (Y): N 124.867 124.867 120.573 4.294 RESID 393 (Y): HA 4.801 4.801 4.879 -0.078 RESID 393 (Y): C 175.550 175.550 176.318 -0.768 RESID 393 (Y): CA 56.285 56.285 57.058 -0.773 RESID 393 (Y): CB 42.543 42.543 41.267 1.276 RESID 393 (Y): H 9.517 9.517 9.076 0.441 RESID 394 (A): N 124.217 124.217 126.683 -2.466 RESID 394 (A): HA 2.771 2.771 3.737 -0.966 RESID 394 (A): C 175.911 175.911 178.249 -2.338 RESID 394 (A): CA 53.257 53.257 55.162 -1.905 RESID 394 (A): CB 19.021 19.021 18.836 0.185 RESID 394 (A): H 8.984 8.984 8.753 0.231 RESID 395 (S): N 106.325 106.325 108.808 -2.483 RESID 395 (S): HA 4.769 4.769 4.816 -0.047 RESID 395 (S): C 173.686 173.686 174.548 -0.862 RESID 395 (S): CA 56.031 56.031 55.949 0.082 RESID 395 (S): CB 66.773 66.773 64.262 2.511 RESID 395 (S): H 7.251 7.251 7.770 -0.519 RESID 396 (K): N 123.531 123.531 119.993 3.538 RESID 396 (K): HA 2.894 2.894 3.793 -0.899 RESID 396 (K): C 178.040 178.040 177.644 0.396 RESID 396 (K): CA 59.543 59.543 57.913 1.630 RESID 396 (K): CB 31.636 31.636 31.793 -0.157 RESID 396 (K): H 8.742 8.742 8.379 0.363 RESID 397 (E): N 118.740 118.740 118.541 0.199 RESID 397 (E): HA 3.814 3.814 3.945 -0.131 RESID 397 (E): C 179.136 179.136 178.178 0.958 RESID 397 (E): CA 60.077 60.077 59.305 0.772 RESID 397 (E): CB 28.748 28.748 29.014 -0.266 RESID 397 (E): H 8.529 8.529 7.575 0.954 RESID 398 (E): N 119.987 119.987 119.464 0.523 RESID 398 (E): HA 3.835 3.835 4.236 -0.401 RESID 398 (E): C 178.564 178.564 177.417 1.147 RESID 398 (E): CA 59.362 59.362 57.377 1.985 RESID 398 (E): CB 30.431 30.431 29.648 0.782 RESID 398 (E): H 7.804 7.804 8.137 -0.333 RESID 399 (A): N 122.630 122.630 121.582 1.048 RESID 399 (A): HA 2.588 2.588 3.406 -0.818 RESID 399 (A): C 177.764 177.764 178.608 -0.844 RESID 399 (A): CA 54.361 54.361 53.973 0.388 RESID 399 (A): CB 17.665 17.665 18.316 -0.651 RESID 399 (A): H 7.294 7.294 7.383 -0.089 RESID 400 (K): N 115.403 115.403 119.304 -3.901 RESID 400 (K): HA 3.770 3.770 3.969 -0.199 RESID 400 (K): C 180.700 180.700 178.901 1.799 RESID 400 (K): CA 59.542 59.542 59.319 0.223 RESID 400 (K): CB 31.833 31.833 32.347 -0.514 RESID 400 (K): H 8.001 8.001 7.691 0.310 RESID 401 (K): N 119.756 119.756 117.720 2.036 RESID 401 (K): HA 3.969 3.969 4.225 -0.256 RESID 401 (K): C 178.347 178.347 178.655 -0.308 RESID 401 (K): CA 58.976 58.976 58.186 0.790 RESID 401 (K): CB 32.298 32.298 31.743 0.555 RESID 401 (K): H 7.788 7.788 7.978 -0.190 RESID 402 (A): N 120.725 120.725 123.544 -2.819 RESID 402 (A): HA 4.143 4.143 4.158 -0.015 RESID 402 (A): C 180.118 180.118 179.087 1.031 RESID 402 (A): CA 53.772 53.772 54.463 -0.691 RESID 402 (A): CB 18.469 18.469 17.799 0.670 RESID 402 (A): H 7.334 7.334 7.555 -0.221 RESID 403 (V): N 120.431 120.431 118.624 1.807 RESID 403 (V): HA 3.362 3.362 3.661 -0.299 RESID 403 (V): C 177.205 177.205 177.634 -0.429 RESID 403 (V): CA 66.728 66.728 65.301 1.427 RESID 403 (V): CB 31.733 31.733 31.436 0.297 RESID 403 (V): H 7.480 7.480 7.639 -0.159 RESID 404 (S): N 110.126 110.126 114.397 -4.271 RESID 404 (S): HA 4.143 4.143 4.244 -0.101 RESID 404 (S): C 174.813 174.813 175.880 -1.067 RESID 404 (S): CA 60.751 60.751 60.459 0.292 RESID 404 (S): CB 63.287 63.287 63.254 0.033 RESID 404 (S): H 7.326 7.326 7.711 -0.385 RESID 405 (T): N 110.438 110.438 115.265 -4.827 RESID 405 (T): HA 4.461 4.461 4.211 0.250 RESID 405 (T): C 175.081 175.081 175.635 -0.554 RESID 405 (T): CA 61.761 61.761 63.928 -2.167 RESID 405 (T): CB 69.795 69.795 69.254 0.541 RESID 405 (T): H 7.634 7.634 7.932 -0.298 RESID 406 (L): N 123.244 123.244 122.978 0.266 RESID 406 (L): HA 4.640 4.640 4.282 0.358 RESID 406 (L): C 174.599 174.599 175.560 -0.961 RESID 406 (L): CA 53.295 53.295 54.042 -0.747 RESID 406 (L): CB 40.709 40.709 41.064 -0.355 RESID 406 (L): H 7.478 7.478 7.745 -0.267 RESID 407 (P): HA 4.493 4.493 4.515 -0.022 RESID 407 (P): C 177.743 177.743 177.358 0.385 RESID 407 (P): CA 63.144 63.144 62.323 0.821 RESID 407 (P): CB 32.921 32.921 32.507 0.414 RESID 408 (A): N 128.809 128.809 122.572 6.237 RESID 408 (A): HA 3.946 3.946 3.983 -0.037 RESID 408 (A): C 180.517 180.517 179.145 1.372 RESID 408 (A): CA 56.505 56.505 55.452 1.053 RESID 408 (A): CB 18.345 18.345 18.699 -0.354 RESID 408 (A): H 9.168 9.168 8.546 0.622 RESID 409 (D): N 116.520 116.520 118.487 -1.967 RESID 409 (D): HA 4.462 4.462 4.444 0.018 RESID 409 (D): C 178.081 178.081 177.568 0.513 RESID 409 (D): CA 56.935 56.935 56.949 -0.014 RESID 409 (D): CB 40.359 40.359 40.111 0.248 RESID 409 (D): H 9.359 9.359 8.780 0.579 RESID 410 (V): N 117.452 117.452 117.211 0.241 RESID 410 (V): HA 4.089 4.089 4.108 -0.019 RESID 410 (V): C 178.675 178.675 177.984 0.691 RESID 410 (V): CA 64.875 64.875 64.935 -0.060 RESID 410 (V): CB 31.285 31.285 32.256 -0.971 RESID 410 (V): H 7.355 7.355 7.332 0.023 RESID 411 (Q): N 119.387 119.387 119.907 -0.520 RESID 411 (Q): HA 3.644 3.644 4.113 -0.469 RESID 411 (Q): C 179.168 179.168 177.809 1.359 RESID 411 (Q): CA 60.712 60.712 58.011 2.701 RESID 411 (Q): CB 28.510 28.510 28.757 -0.247 RESID 411 (Q): H 8.271 8.271 8.319 -0.048 RESID 412 (A): N 118.634 118.634 120.773 -2.139 RESID 412 (A): HA 4.265 4.265 4.304 -0.039 RESID 412 (A): C 177.949 177.949 177.726 0.223 RESID 412 (A): CA 53.941 53.941 53.458 0.483 RESID 412 (A): CB 18.327 18.327 18.476 -0.149 RESID 412 (A): H 7.794 7.794 8.677 -0.883 RESID 413 (K): N 115.842 115.842 118.091 -2.249 RESID 413 (K): HA 4.332 4.332 4.365 -0.033 RESID 413 (K): C 175.829 175.829 175.950 -0.121 RESID 413 (K): CA 55.370 55.370 54.765 0.605 RESID 413 (K): CB 31.484 31.484 32.167 -0.683 RESID 413 (K): H 7.398 7.398 7.466 -0.068 RESID 414 (N): N 113.776 113.776 117.732 -3.956 RESID 414 (N): HA 4.536 4.536 4.535 0.001 RESID 414 (N): C 171.075 171.075 173.623 -2.548 RESID 414 (N): CA 54.063 54.063 53.549 0.514 RESID 414 (N): CB 37.081 37.081 36.079 1.002 RESID 414 (N): H 8.178 8.178 7.754 0.424 RESID 415 (P): HA 5.002 5.002 4.476 0.526 RESID 415 (P): C 175.682 175.682 176.238 -0.556 RESID 415 (P): CA 63.490 63.490 63.794 -0.304 RESID 415 (P): CB 33.585 33.585 32.359 1.226 RESID 416 (W): N 117.925 117.925 121.644 -3.719 RESID 416 (W): HA 5.017 5.017 4.972 0.045 RESID 416 (W): C 173.607 173.607 174.204 -0.597 RESID 416 (W): CA 53.995 53.995 54.880 -0.885 RESID 416 (W): CB 31.507 31.507 29.825 1.682 RESID 416 (W): H 7.921 7.921 8.032 -0.111 RESID 417 (A): N 123.924 123.924 124.382 -0.458 RESID 417 (A): HA 4.755 4.755 4.032 0.723 RESID 417 (A): C 174.171 174.171 176.477 -2.306 RESID 417 (A): CA 51.637 51.637 52.491 -0.854 RESID 417 (A): CB 19.468 19.468 19.567 -0.099 RESID 417 (A): H 8.878 8.878 8.505 0.373 RESID 418 (K): N 129.441 129.441 120.226 9.215 RESID 418 (K): HA 5.021 5.021 4.493 0.528 RESID 418 (K): C 173.451 173.451 173.750 -0.299 RESID 418 (K): CA 52.564 52.564 54.012 -1.448 RESID 418 (K): CB 36.983 36.983 33.668 3.315 RESID 418 (K): H 9.235 9.235 8.056 1.179 RESID 419 (P): HA 3.764 3.764 3.986 -0.222 RESID 419 (P): C 178.893 178.893 177.391 1.502 RESID 419 (P): CA 62.895 62.895 63.282 -0.387 RESID 419 (P): CB 32.720 32.720 31.508 1.212 RESID 420 (L): N 126.746 126.746 124.220 2.526 RESID 420 (L): HA 3.803 3.803 4.118 -0.315 RESID 420 (L): C 179.040 179.040 178.066 0.974 RESID 420 (L): CA 57.368 57.368 57.269 0.099 RESID 420 (L): CB 39.941 39.941 41.306 -1.365 RESID 420 (L): H 9.179 9.179 8.096 1.083 RESID 421 (R): N 118.262 118.262 119.479 -1.217 RESID 421 (R): HA 4.059 4.059 3.860 0.199 RESID 421 (R): C 178.140 178.140 177.541 0.599 RESID 421 (R): CA 59.093 59.093 58.879 0.214 RESID 421 (R): CB 29.956 29.956 29.688 0.268 RESID 421 (R): H 8.014 8.014 8.280 -0.266 RESID 422 (Q): N 116.539 116.539 116.733 -0.194 RESID 422 (Q): HA 4.210 4.210 4.133 0.077 RESID 422 (Q): C 177.594 177.594 178.145 -0.551 RESID 422 (Q): CA 57.733 57.733 58.398 -0.665 RESID 422 (Q): CB 29.178 29.178 29.290 -0.112 RESID 422 (Q): H 7.258 7.258 7.591 -0.333 RESID 423 (V): N 119.665 119.665 120.077 -0.412 RESID 423 (V): HA 3.548 3.548 3.730 -0.182 RESID 423 (V): C 177.040 177.040 177.991 -0.951 RESID 423 (V): CA 65.447 65.447 65.468 -0.021 RESID 423 (V): CB 32.553 32.553 30.583 1.970 RESID 423 (V): H 7.090 7.090 7.996 -0.906 RESID 424 (Q): N 115.032 115.032 118.366 -3.334 RESID 424 (Q): HA 3.565 3.565 3.928 -0.363 RESID 424 (Q): C 177.994 177.994 177.338 0.656 RESID 424 (Q): CA 58.883 58.883 58.297 0.586 RESID 424 (Q): CB 27.060 27.060 27.358 -0.298 RESID 424 (Q): H 8.553 8.553 7.678 0.875 RESID 425 (A): N 120.742 120.742 123.320 -2.578 RESID 425 (A): HA 4.158 4.158 4.046 0.112 RESID 425 (A): C 178.545 178.545 178.507 0.038 RESID 425 (A): CA 54.275 54.275 54.561 -0.286 RESID 425 (A): CB 18.322 18.322 18.734 -0.412 RESID 425 (A): H 7.366 7.366 7.969 -0.603 RESID 426 (D): N 117.066 117.066 118.681 -1.615 RESID 426 (D): HA 4.708 4.708 4.474 0.234 RESID 426 (D): C 176.876 176.876 177.217 -0.341 RESID 426 (D): CA 55.223 55.223 55.359 -0.136 RESID 426 (D): CB 42.500 42.500 40.751 1.750 RESID 426 (D): H 7.628 7.628 8.150 -0.522 RESID 427 (L): N 119.853 119.853 120.607 -0.754 RESID 427 (L): HA 4.299 4.299 3.954 0.345 RESID 427 (L): C 176.118 176.118 175.948 0.170 RESID 427 (L): CA 54.986 54.986 55.959 -0.973 RESID 427 (L): CB 42.078 42.078 42.892 -0.814 RESID 427 (L): H 7.242 7.242 7.474 -0.232 N HA C CA CB H RESID 325 (G): 2.195 ----- 0.439 -0.087 ----- 0.360 RESID 326 (S): -2.457 0.009 0.505 0.182 0.730 0.237 RESID 332 (H): ----- 0.376 -1.848 -0.077 -0.120 ----- RESID 333 (G): 1.489 ----- 0.078 0.045 ----- 0.191 RESID 334 (S): 1.891 0.389 0.257 -0.078 -0.368 1.576 RESID 335 (N): 3.883 -0.058 1.910 1.040 -0.712 0.056 RESID 336 (N): 1.094 -0.171 1.532 0.446 -0.039 -0.429 RESID 337 (N): 1.855 -0.314 2.390 0.219 -0.108 -0.203 RESID 338 (G): 0.412 ----- 0.659 1.094 ----- 0.630 RESID 339 (S): 0.355 -0.049 0.029 1.036 -0.105 -0.181 RESID 340 (L): 2.234 -0.038 0.479 -0.010 0.336 0.120 RESID 341 (K): 0.099 -0.217 -1.740 0.547 0.218 0.230 RESID 342 (S): -4.585 -0.039 0.193 0.099 2.110 -0.273 RESID 343 (A): 0.751 -0.193 -0.547 0.599 -1.851 -1.074 RESID 344 (P): ----- -0.133 1.966 0.388 0.757 ----- RESID 345 (S): -0.192 -0.448 -0.252 2.116 0.255 0.344 RESID 346 (S): -3.905 -0.186 0.983 -0.641 0.716 -0.486 RESID 347 (H): 2.317 -0.095 -0.870 0.804 0.873 0.415 RESID 348 (Y): -6.259 0.251 -0.576 -0.239 2.270 0.235 RESID 349 (T): 3.563 0.296 0.619 -1.380 -1.476 0.933 RESID 350 (L): 5.112 0.457 1.049 -0.867 -0.313 -0.252 RESID 351 (Q): 3.985 -0.091 -0.249 2.057 -3.094 1.147 RESID 352 (L): -2.755 -0.088 -0.444 -0.721 0.118 0.605 RESID 353 (S): -2.917 -0.168 -0.443 -0.206 -0.035 -1.048 RESID 354 (S): -1.564 0.870 1.172 0.171 1.414 -0.072 RESID 355 (S): -1.238 -0.085 -0.599 -0.319 0.062 2.144 RESID 356 (S): 0.258 -0.619 0.659 1.334 0.504 -0.256 RESID 357 (N): 2.394 -0.112 -1.212 -0.833 0.719 0.122 RESID 358 (Y): 1.225 -1.030 0.187 -0.396 -1.156 -0.713 RESID 359 (D): 0.559 -0.373 2.494 0.831 -0.355 -0.930 RESID 360 (N): 3.391 -0.443 0.643 0.854 -0.501 0.088 RESID 361 (L): -0.750 -0.132 0.107 -0.798 0.858 -0.977 RESID 362 (N): -0.342 -0.193 -0.604 0.173 2.195 0.346 RESID 363 (G): -3.612 ----- 0.374 -0.160 ----- 0.456 RESID 364 (W): 0.956 -0.072 -0.556 0.461 -1.740 -0.034 RESID 365 (A): -1.832 -0.292 -0.257 -0.207 -0.853 -1.382 RESID 366 (K): -0.721 0.063 2.150 1.150 0.152 -0.292 RESID 367 (K): 3.047 -0.064 -0.185 0.472 -0.065 0.775 RESID 368 (E): 0.085 -0.146 -0.735 -1.053 -1.393 0.102 RESID 369 (N): -0.253 0.041 -0.009 0.115 0.092 0.597 RESID 370 (L): -1.762 0.150 0.850 -0.158 0.167 0.371 RESID 371 (K): -3.711 0.097 0.205 -0.798 1.276 0.156 RESID 372 (N): 0.138 0.129 -0.518 -0.678 1.105 -0.279 RESID 373 (Y): 2.618 0.010 -1.096 0.045 -0.624 -0.299 RESID 374 (V): 1.525 -0.109 -0.649 1.164 1.947 0.737 RESID 375 (V): 4.620 0.954 0.160 -0.489 1.187 0.357 RESID 376 (Y): 1.884 0.385 -1.530 -0.501 1.604 1.295 RESID 377 (E): 1.475 0.871 -0.460 -0.749 2.561 0.151 RESID 378 (T): 9.086 -0.030 -0.032 -1.226 -0.783 1.481 RESID 379 (T): 2.856 0.571 0.825 -0.464 1.496 0.363 RESID 380 (R): -0.589 -0.177 1.636 -1.030 1.134 0.405 RESID 381 (N): ----- -0.194 -0.751 0.519 0.339 ----- RESID 382 (G): -1.671 ----- -0.281 -0.679 ----- -0.209 RESID 383 (Q): 1.049 0.294 -0.788 0.302 0.124 -0.320 RESID 384 (P): ----- 0.128 0.252 1.184 0.504 ----- RESID 385 (W): 2.480 -0.226 -1.498 -0.188 1.142 0.459 RESID 386 (Y): 2.187 0.788 -0.596 0.680 3.185 0.558 RESID 387 (V): -1.163 -0.593 -1.871 0.596 0.108 0.897 RESID 388 (L): 2.101 0.470 ----- 0.254 -0.008 0.090 RESID 389 (V): 7.222 1.212 0.405 -2.590 -1.237 0.949 RESID 390 (S): -5.589 -0.477 -1.387 1.105 1.858 0.219 RESID 391 (G): -0.975 ----- -1.003 -1.470 ----- 0.231 RESID 392 (V): 1.036 0.077 0.884 1.429 0.323 -0.509 RESID 393 (Y): 4.294 -0.078 -0.768 -0.773 1.276 0.441 RESID 394 (A): -2.466 -0.966 -2.338 -1.905 0.185 0.231 RESID 395 (S): -2.483 -0.047 -0.862 0.082 2.511 -0.519 RESID 396 (K): 3.538 -0.899 0.396 1.630 -0.157 0.363 RESID 397 (E): 0.199 -0.131 0.958 0.772 -0.266 0.954 RESID 398 (E): 0.523 -0.401 1.147 1.985 0.782 -0.333 RESID 399 (A): 1.048 -0.818 -0.844 0.388 -0.651 -0.089 RESID 400 (K): -3.901 -0.199 1.799 0.223 -0.514 0.310 RESID 401 (K): 2.036 -0.256 -0.308 0.790 0.555 -0.190 RESID 402 (A): -2.819 -0.015 1.031 -0.691 0.670 -0.221 RESID 403 (V): 1.807 -0.299 -0.429 1.427 0.297 -0.159 RESID 404 (S): -4.271 -0.101 -1.067 0.292 0.033 -0.385 RESID 405 (T): -4.827 0.250 -0.554 -2.167 0.541 -0.298 RESID 406 (L): 0.266 0.358 -0.961 -0.747 -0.355 -0.267 RESID 407 (P): ----- -0.022 0.385 0.821 0.414 ----- RESID 408 (A): 6.237 -0.037 1.372 1.053 -0.354 0.622 RESID 409 (D): -1.967 0.018 0.513 -0.014 0.248 0.579 RESID 410 (V): 0.241 -0.019 0.691 -0.060 -0.971 0.023 RESID 411 (Q): -0.520 -0.469 1.359 2.701 -0.247 -0.048 RESID 412 (A): -2.139 -0.039 0.223 0.483 -0.149 -0.883 RESID 413 (K): -2.249 -0.033 -0.121 0.605 -0.683 -0.068 RESID 414 (N): -3.956 0.001 -2.548 0.514 1.002 0.424 RESID 415 (P): ----- 0.526 -0.556 -0.304 1.226 ----- RESID 416 (W): -3.719 0.045 -0.597 -0.885 1.682 -0.111 RESID 417 (A): -0.458 0.723 -2.306 -0.854 -0.099 0.373 RESID 418 (K): 9.215 0.528 -0.299 -1.448 3.315 1.179 RESID 419 (P): ----- -0.222 1.502 -0.387 1.212 ----- RESID 420 (L): 2.526 -0.315 0.974 0.099 -1.365 1.083 RESID 421 (R): -1.217 0.199 0.599 0.214 0.268 -0.266 RESID 422 (Q): -0.194 0.077 -0.551 -0.665 -0.112 -0.333 RESID 423 (V): -0.412 -0.182 -0.951 -0.021 1.970 -0.906 RESID 424 (Q): -3.334 -0.363 0.656 0.586 -0.298 0.875 RESID 425 (A): -2.578 0.112 0.038 -0.286 -0.412 -0.603 RESID 426 (D): -1.615 0.234 -0.341 -0.136 1.750 -0.522 RESID 427 (L): -0.754 0.345 0.170 -0.973 -0.814 -0.232 DATA CS_STAT_INFO N RMS: 2.976 ppm Count: 92 Average Difference: -0.253 +/- 2.982 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 105 Average Difference: -0.022 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 98 Average Difference: -0.009 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 0.916 ppm Count: 99 Average Difference: -0.062 +/- 0.919 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 93 Average Difference: -0.337 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 92 Average Difference: -0.118 +/- 0.621 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 324 (R): N 121.883 121.883 123.592 -1.709 RESID 324 (R): HA 4.344 4.344 4.593 -0.249 RESID 324 (R): C 176.887 176.887 177.126 -0.239 RESID 324 (R): CA 56.505 56.505 56.343 0.162 RESID 324 (R): CB 30.734 30.734 30.728 0.006 RESID 324 (R): H 8.373 8.373 8.432 -0.059 RESID 325 (G): N 111.231 111.231 114.201 -2.970 RESID 325 (G): C 174.037 174.037 175.175 -1.138 RESID 325 (G): CA 45.228 45.228 45.782 -0.554 RESID 325 (G): H 8.683 8.683 8.879 -0.196 RESID 326 (S): N 115.541 115.541 117.652 -2.111 RESID 326 (S): HA 4.377 4.377 4.358 0.019 RESID 326 (S): C 174.454 174.454 173.905 0.549 RESID 326 (S): CA 58.315 58.315 58.341 -0.026 RESID 326 (S): CB 63.902 63.902 63.680 0.222 RESID 326 (S): H 8.237 8.237 7.861 0.376 RESID 332 (H): HA 4.580 4.580 4.480 0.100 RESID 332 (H): C 175.292 175.292 174.812 0.480 RESID 332 (H): CA 55.946 55.946 54.991 0.955 RESID 332 (H): CB 30.123 30.123 29.971 0.152 RESID 333 (G): N 110.527 110.527 109.277 1.250 RESID 333 (G): C 174.126 174.126 174.306 -0.180 RESID 333 (G): CA 45.327 45.327 44.532 0.795 RESID 333 (G): H 8.540 8.540 8.012 0.528 RESID 334 (S): N 115.752 115.752 115.272 0.480 RESID 334 (S): HA 4.436 4.436 4.494 -0.058 RESID 334 (S): C 174.538 174.538 174.452 0.086 RESID 334 (S): CA 58.486 58.486 58.448 0.038 RESID 334 (S): CB 63.927 63.927 64.053 -0.126 RESID 334 (S): H 8.356 8.356 8.194 0.162 RESID 335 (N): N 120.410 120.410 121.662 -1.252 RESID 335 (N): HA 4.729 4.729 4.770 -0.041 RESID 335 (N): C 175.116 175.116 173.376 1.740 RESID 335 (N): CA 53.386 53.386 52.787 0.599 RESID 335 (N): CB 38.668 38.668 39.695 -1.027 RESID 335 (N): H 8.575 8.575 8.130 0.445 RESID 336 (N): N 119.094 119.094 118.034 1.060 RESID 336 (N): HA 4.729 4.729 4.788 -0.059 RESID 336 (N): C 175.395 175.395 172.992 2.403 RESID 336 (N): CA 53.385 53.385 52.890 0.495 RESID 336 (N): CB 38.669 38.669 40.606 -1.937 RESID 336 (N): H 8.447 8.447 8.535 -0.088 RESID 337 (N): N 118.915 118.915 120.746 -1.831 RESID 337 (N): HA 4.534 4.534 4.751 -0.217 RESID 337 (N): C 176.390 176.390 176.160 0.230 RESID 337 (N): CA 53.991 53.991 53.126 0.865 RESID 337 (N): CB 38.621 38.621 39.114 -0.493 RESID 337 (N): H 8.446 8.446 8.480 -0.034 RESID 338 (G): N 108.851 108.851 108.226 0.625 RESID 338 (G): C 175.459 175.459 175.003 0.456 RESID 338 (G): CA 46.752 46.752 45.197 1.555 RESID 338 (G): H 8.454 8.454 8.725 -0.271 RESID 339 (S): N 116.218 116.218 114.874 1.344 RESID 339 (S): HA 4.229 4.229 4.217 0.012 RESID 339 (S): C 175.869 175.869 175.213 0.656 RESID 339 (S): CA 59.759 59.759 59.750 0.009 RESID 339 (S): CB 62.973 62.973 62.609 0.364 RESID 339 (S): H 8.170 8.170 8.289 -0.119 RESID 340 (L): N 121.515 121.515 119.706 1.809 RESID 340 (L): HA 4.002 4.002 4.147 -0.145 RESID 340 (L): C 178.399 178.399 178.120 0.279 RESID 340 (L): CA 57.151 57.151 57.262 -0.111 RESID 340 (L): CB 42.076 42.076 42.066 0.010 RESID 340 (L): H 7.790 7.790 7.425 0.365 RESID 341 (K): N 117.145 117.145 115.210 1.935 RESID 341 (K): HA 3.808 3.808 4.137 -0.329 RESID 341 (K): C 176.960 176.960 178.732 -1.772 RESID 341 (K): CA 59.192 59.192 57.638 1.554 RESID 341 (K): CB 32.793 32.793 32.203 0.590 RESID 341 (K): H 7.893 7.893 7.947 -0.054 RESID 342 (S): N 110.377 110.377 117.681 -7.304 RESID 342 (S): HA 4.369 4.369 4.323 0.046 RESID 342 (S): C 173.735 173.735 173.014 0.721 RESID 342 (S): CA 58.141 58.141 58.130 0.011 RESID 342 (S): CB 63.900 63.900 61.701 2.199 RESID 342 (S): H 7.546 7.546 7.850 -0.304 RESID 343 (A): N 125.662 125.662 123.981 1.681 RESID 343 (A): HA 4.362 4.362 4.632 -0.270 RESID 343 (A): C 174.051 174.051 174.426 -0.375 RESID 343 (A): CA 50.572 50.572 50.320 0.252 RESID 343 (A): CB 18.134 18.134 20.407 -2.273 RESID 343 (A): H 6.852 6.852 8.060 -1.208 RESID 344 (P): HA 4.238 4.238 4.396 -0.158 RESID 344 (P): C 178.184 178.184 176.655 1.529 RESID 344 (P): CA 63.082 63.082 62.668 0.414 RESID 344 (P): CB 31.604 31.604 30.502 1.102 RESID 345 (S): N 118.662 118.662 119.910 -1.248 RESID 345 (S): HA 3.825 3.825 4.194 -0.369 RESID 345 (S): C 174.231 174.231 175.148 -0.917 RESID 345 (S): CA 60.892 60.892 60.153 0.739 RESID 345 (S): CB 63.223 63.223 63.064 0.159 RESID 345 (S): H 8.566 8.566 8.195 0.371 RESID 346 (S): N 111.938 111.938 116.414 -4.476 RESID 346 (S): HA 4.383 4.383 4.346 0.037 RESID 346 (S): C 175.152 175.152 174.662 0.490 RESID 346 (S): CA 58.247 58.247 59.832 -1.585 RESID 346 (S): CB 63.958 63.958 63.281 0.677 RESID 346 (S): H 7.675 7.675 8.245 -0.570 RESID 347 (H): N 122.882 122.882 119.795 3.087 RESID 347 (H): HA 4.850 4.850 4.519 0.331 RESID 347 (H): C 173.574 173.574 174.753 -1.179 RESID 347 (H): CA 56.075 56.075 55.663 0.412 RESID 347 (H): CB 31.848 31.848 30.679 1.169 RESID 347 (H): H 7.628 7.628 7.452 0.176 RESID 348 (Y): N 117.921 117.921 120.002 -2.081 RESID 348 (Y): HA 4.989 4.989 4.540 0.449 RESID 348 (Y): C 174.086 174.086 175.484 -1.398 RESID 348 (Y): CA 58.187 58.187 57.679 0.508 RESID 348 (Y): CB 43.834 43.834 41.460 2.374 RESID 348 (Y): H 9.606 9.606 8.687 0.919 RESID 349 (T): N 115.914 115.914 112.694 3.220 RESID 349 (T): HA 5.027 5.027 4.802 0.225 RESID 349 (T): C 172.904 172.904 173.277 -0.373 RESID 349 (T): CA 58.835 58.835 61.301 -2.466 RESID 349 (T): CB 70.587 70.587 69.938 0.649 RESID 349 (T): H 8.974 8.974 8.350 0.624 RESID 350 (L): N 123.392 123.392 124.321 -0.929 RESID 350 (L): HA 4.989 4.989 4.138 0.851 RESID 350 (L): C 176.111 176.111 176.742 -0.631 RESID 350 (L): CA 53.098 53.098 55.781 -2.683 RESID 350 (L): CB 44.870 44.870 42.113 2.757 RESID 350 (L): H 8.249 8.249 8.445 -0.196 RESID 351 (Q): N 122.797 122.797 116.141 6.656 RESID 351 (Q): HA 4.553 4.553 4.523 0.030 RESID 351 (Q): C 175.435 175.435 175.400 0.035 RESID 351 (Q): CA 55.943 55.943 55.067 0.876 RESID 351 (Q): CB 27.231 27.231 30.535 -3.304 RESID 351 (Q): H 8.915 8.915 8.110 0.805 RESID 352 (L): N 125.239 125.239 125.769 -0.530 RESID 352 (L): HA 4.367 4.367 4.659 -0.292 RESID 352 (L): C 177.250 177.250 175.990 1.260 RESID 352 (L): CA 56.101 56.101 55.525 0.576 RESID 352 (L): CB 43.100 43.100 43.246 -0.146 RESID 352 (L): H 8.920 8.920 8.398 0.522 RESID 353 (S): N 106.816 106.816 108.479 -1.663 RESID 353 (S): HA 4.493 4.493 4.503 -0.010 RESID 353 (S): C 171.831 171.831 172.265 -0.434 RESID 353 (S): CA 57.160 57.160 57.723 -0.563 RESID 353 (S): CB 64.360 64.360 65.131 -0.771 RESID 353 (S): H 7.548 7.548 7.955 -0.407 RESID 354 (S): N 113.518 113.518 114.246 -0.728 RESID 354 (S): HA 5.026 5.026 4.245 0.781 RESID 354 (S): C 172.512 172.512 172.004 0.508 RESID 354 (S): CA 57.285 57.285 57.215 0.070 RESID 354 (S): CB 65.347 65.347 65.939 -0.592 RESID 354 (S): H 8.127 8.127 8.016 0.111 RESID 355 (S): N 114.624 114.624 116.687 -2.063 RESID 355 (S): HA 4.106 4.106 4.200 -0.094 RESID 355 (S): C 171.639 171.639 172.257 -0.618 RESID 355 (S): CA 57.276 57.276 57.433 -0.157 RESID 355 (S): CB 64.539 64.539 64.097 0.442 RESID 355 (S): H 8.616 8.616 5.661 2.955 RESID 356 (S): N 116.467 116.467 116.293 0.174 RESID 356 (S): HA 4.241 4.241 4.916 -0.675 RESID 356 (S): C 173.820 173.820 173.241 0.579 RESID 356 (S): CA 59.074 59.074 58.246 0.828 RESID 356 (S): CB 63.741 63.741 62.767 0.974 RESID 356 (S): H 8.132 8.132 8.375 -0.243 RESID 357 (N): N 122.206 122.206 118.803 3.403 RESID 357 (N): HA 4.921 4.921 5.037 -0.116 RESID 357 (N): C 172.965 172.965 173.925 -0.960 RESID 357 (N): CA 52.447 52.447 53.169 -0.722 RESID 357 (N): CB 40.925 40.925 41.224 -0.299 RESID 357 (N): H 8.511 8.511 8.364 0.147 RESID 358 (Y): N 127.519 127.519 124.573 2.946 RESID 358 (Y): HA 2.972 2.972 3.817 -0.845 RESID 358 (Y): C 176.522 176.522 176.275 0.247 RESID 358 (Y): CA 61.969 61.969 61.575 0.395 RESID 358 (Y): CB 37.711 37.711 39.673 -1.962 RESID 358 (Y): H 8.002 8.002 8.533 -0.531 RESID 359 (D): N 118.658 118.658 119.476 -0.818 RESID 359 (D): HA 4.144 4.144 4.204 -0.060 RESID 359 (D): C 179.804 179.804 178.342 1.462 RESID 359 (D): CA 57.503 57.503 58.072 -0.569 RESID 359 (D): CB 40.178 40.178 40.631 -0.453 RESID 359 (D): H 8.033 8.033 8.523 -0.490 RESID 360 (N): N 119.802 119.802 116.901 2.901 RESID 360 (N): HA 4.303 4.303 4.468 -0.165 RESID 360 (N): C 177.720 177.720 177.689 0.031 RESID 360 (N): CA 55.450 55.450 55.624 -0.174 RESID 360 (N): CB 37.763 37.763 38.214 -0.451 RESID 360 (N): H 8.380 8.380 8.670 -0.290 RESID 361 (L): N 121.625 121.625 120.418 1.207 RESID 361 (L): HA 4.097 4.097 4.172 -0.075 RESID 361 (L): C 177.738 177.738 178.004 -0.266 RESID 361 (L): CA 57.565 57.565 58.088 -0.523 RESID 361 (L): CB 42.728 42.728 41.764 0.964 RESID 361 (L): H 7.243 7.243 7.971 -0.728 RESID 362 (N): N 116.601 116.601 117.654 -1.053 RESID 362 (N): HA 4.145 4.145 4.164 -0.019 RESID 362 (N): C 177.253 177.253 177.423 -0.170 RESID 362 (N): CA 56.527 56.527 56.531 -0.004 RESID 362 (N): CB 39.326 39.326 37.908 1.418 RESID 362 (N): H 8.284 8.284 7.976 0.308 RESID 363 (G): N 104.958 104.958 106.811 -1.853 RESID 363 (G): C 176.323 176.323 175.666 0.657 RESID 363 (G): CA 46.839 46.839 46.979 -0.140 RESID 363 (G): H 8.334 8.334 7.841 0.493 RESID 364 (W): N 125.066 125.066 124.588 0.478 RESID 364 (W): HA 4.226 4.226 4.350 -0.124 RESID 364 (W): C 176.509 176.509 177.789 -1.280 RESID 364 (W): CA 61.489 61.489 60.694 0.794 RESID 364 (W): CB 27.876 27.876 29.402 -1.526 RESID 364 (W): H 7.833 7.833 8.002 -0.169 RESID 365 (A): N 120.030 120.030 121.417 -1.387 RESID 365 (A): HA 2.994 2.994 3.343 -0.349 RESID 365 (A): C 179.186 179.186 179.468 -0.282 RESID 365 (A): CA 55.001 55.001 55.173 -0.172 RESID 365 (A): CB 17.088 17.088 18.022 -0.934 RESID 365 (A): H 7.701 7.701 8.668 -0.967 RESID 366 (K): N 115.064 115.064 116.034 -0.970 RESID 366 (K): HA 4.033 4.033 4.072 -0.039 RESID 366 (K): C 180.830 180.830 179.443 1.387 RESID 366 (K): CA 58.991 58.991 58.457 0.534 RESID 366 (K): CB 32.350 32.350 32.098 0.252 RESID 366 (K): H 7.562 7.562 7.893 -0.331 RESID 367 (K): N 123.180 123.180 121.252 1.928 RESID 367 (K): HA 3.907 3.907 3.978 -0.071 RESID 367 (K): C 178.319 178.319 177.855 0.464 RESID 367 (K): CA 59.044 59.044 59.012 0.032 RESID 367 (K): CB 32.066 32.066 32.233 -0.167 RESID 367 (K): H 8.067 8.067 7.296 0.771 RESID 368 (E): N 114.882 114.882 115.381 -0.499 RESID 368 (E): HA 3.917 3.917 4.166 -0.249 RESID 368 (E): C 174.639 174.639 174.660 -0.021 RESID 368 (E): CA 55.016 55.016 55.628 -0.612 RESID 368 (E): CB 27.677 27.677 28.354 -0.677 RESID 368 (E): H 7.488 7.488 7.383 0.105 RESID 369 (N): N 114.944 114.944 114.227 0.717 RESID 369 (N): HA 4.272 4.272 4.151 0.121 RESID 369 (N): C 174.759 174.759 175.022 -0.263 RESID 369 (N): CA 53.704 53.704 53.432 0.272 RESID 369 (N): CB 37.059 37.059 36.290 0.769 RESID 369 (N): H 7.772 7.772 7.516 0.256 RESID 370 (L): N 116.008 116.008 118.638 -2.630 RESID 370 (L): HA 4.120 4.120 3.886 0.234 RESID 370 (L): C 177.056 177.056 176.708 0.348 RESID 370 (L): CA 55.118 55.118 55.299 -0.181 RESID 370 (L): CB 41.917 41.917 40.476 1.441 RESID 370 (L): H 7.463 7.463 7.464 -0.001 RESID 371 (K): N 120.012 120.012 123.926 -3.914 RESID 371 (K): HA 4.560 4.560 4.425 0.135 RESID 371 (K): C 176.481 176.481 176.379 0.102 RESID 371 (K): CA 55.329 55.329 55.813 -0.484 RESID 371 (K): CB 34.555 34.555 33.388 1.167 RESID 371 (K): H 8.518 8.518 8.070 0.448 RESID 372 (N): N 117.610 117.610 119.400 -1.790 RESID 372 (N): HA 4.514 4.514 4.434 0.080 RESID 372 (N): C 173.445 173.445 173.428 0.017 RESID 372 (N): CA 53.437 53.437 54.096 -0.659 RESID 372 (N): CB 37.932 37.932 38.285 -0.353 RESID 372 (N): H 8.734 8.734 8.891 -0.157 RESID 373 (Y): N 117.151 117.151 117.593 -0.442 RESID 373 (Y): HA 5.395 5.395 4.922 0.473 RESID 373 (Y): C 173.549 173.549 173.596 -0.047 RESID 373 (Y): CA 55.782 55.782 55.631 0.151 RESID 373 (Y): CB 40.411 40.411 40.331 0.080 RESID 373 (Y): H 7.570 7.570 7.672 -0.102 RESID 374 (V): N 120.887 120.887 118.439 2.448 RESID 374 (V): HA 4.298 4.298 4.300 -0.002 RESID 374 (V): C 174.289 174.289 174.760 -0.471 RESID 374 (V): CA 61.714 61.714 61.037 0.677 RESID 374 (V): CB 36.584 36.584 34.377 2.207 RESID 374 (V): H 9.140 9.140 8.482 0.658 RESID 375 (V): N 126.060 126.060 126.790 -0.730 RESID 375 (V): HA 5.415 5.415 4.499 0.916 RESID 375 (V): C 175.803 175.803 175.535 0.268 RESID 375 (V): CA 60.656 60.656 62.817 -2.161 RESID 375 (V): CB 32.736 32.736 32.117 0.619 RESID 375 (V): H 8.600 8.600 8.354 0.246 RESID 376 (Y): N 125.706 125.706 124.895 0.811 RESID 376 (Y): HA 5.422 5.422 4.980 0.442 RESID 376 (Y): C 172.139 172.139 173.469 -1.330 RESID 376 (Y): CA 55.129 55.129 55.849 -0.720 RESID 376 (Y): CB 41.657 41.657 40.202 1.455 RESID 376 (Y): H 9.292 9.292 8.155 1.137 RESID 377 (E): N 122.063 122.063 118.843 3.220 RESID 377 (E): HA 4.714 4.714 4.675 0.039 RESID 377 (E): C 175.011 175.011 175.501 -0.490 RESID 377 (E): CA 55.143 55.143 54.795 0.348 RESID 377 (E): CB 32.659 32.659 32.120 0.540 RESID 377 (E): H 8.758 8.758 8.549 0.209 RESID 378 (T): N 122.855 122.855 115.646 7.209 RESID 378 (T): HA 4.848 4.848 4.883 -0.035 RESID 378 (T): C 173.550 173.550 172.716 0.834 RESID 378 (T): CA 58.732 58.732 60.365 -1.633 RESID 378 (T): CB 70.181 70.181 70.754 -0.573 RESID 378 (T): H 9.160 9.160 8.498 0.662 RESID 379 (T): N 116.629 116.629 112.765 3.864 RESID 379 (T): HA 5.145 5.145 4.757 0.388 RESID 379 (T): C 173.973 173.973 173.195 0.778 RESID 379 (T): CA 60.517 60.517 60.338 0.179 RESID 379 (T): CB 71.582 71.582 70.677 0.905 RESID 379 (T): H 8.677 8.677 8.304 0.373 RESID 380 (R): N 124.546 124.546 125.666 -1.120 RESID 380 (R): HA 4.308 4.308 4.540 -0.232 RESID 380 (R): C 176.074 176.074 174.640 1.434 RESID 380 (R): CA 55.510 55.510 56.550 -1.040 RESID 380 (R): CB 32.473 32.473 31.262 1.212 RESID 380 (R): H 9.117 9.117 8.581 0.536 RESID 381 (N): HA 4.306 4.306 4.460 -0.154 RESID 381 (N): C 175.444 175.444 175.139 0.305 RESID 381 (N): CA 54.237 54.237 53.292 0.945 RESID 381 (N): CB 37.213 37.213 38.180 -0.967 RESID 382 (G): N 103.015 103.015 107.036 -4.021 RESID 382 (G): C 173.488 173.488 173.680 -0.192 RESID 382 (G): CA 45.473 45.473 46.181 -0.708 RESID 382 (G): H 8.639 8.639 8.565 0.074 RESID 383 (Q): N 119.903 119.903 118.743 1.160 RESID 383 (Q): HA 5.000 5.000 4.670 0.330 RESID 383 (Q): C 172.730 172.730 173.485 -0.755 RESID 383 (Q): CA 52.691 52.691 52.955 -0.264 RESID 383 (Q): CB 30.711 30.711 30.523 0.189 RESID 383 (Q): H 7.697 7.697 7.937 -0.240 RESID 384 (P): HA 4.614 4.614 4.575 0.039 RESID 384 (P): C 175.576 175.576 175.181 0.395 RESID 384 (P): CA 64.002 64.002 63.084 0.918 RESID 384 (P): CB 32.545 32.545 32.108 0.437 RESID 385 (W): N 126.621 126.621 123.223 3.398 RESID 385 (W): HA 4.511 4.511 4.687 -0.176 RESID 385 (W): C 172.096 172.096 172.885 -0.789 RESID 385 (W): CA 56.082 56.082 55.844 0.238 RESID 385 (W): CB 34.174 34.174 32.756 1.418 RESID 385 (W): H 8.063 8.063 7.796 0.267 RESID 386 (Y): N 124.129 124.129 119.257 4.872 RESID 386 (Y): HA 5.218 5.218 4.367 0.851 RESID 386 (Y): C 173.544 173.544 173.756 -0.212 RESID 386 (Y): CA 56.769 56.769 55.115 1.654 RESID 386 (Y): CB 40.433 40.433 37.539 2.894 RESID 386 (Y): H 7.954 7.954 7.218 0.736 RESID 387 (V): N 121.167 121.167 122.225 -1.058 RESID 387 (V): HA 3.863 3.863 4.453 -0.590 RESID 387 (V): C 172.675 172.675 175.050 -2.375 RESID 387 (V): CA 61.257 61.257 60.648 0.609 RESID 387 (V): CB 34.133 34.133 33.556 0.577 RESID 387 (V): H 8.409 8.409 7.587 0.822 RESID 388 (L): N 127.479 127.479 129.287 -1.808 RESID 388 (L): HA 5.423 5.423 4.835 0.588 RESID 388 (L): CA 53.496 53.496 54.106 -0.610 RESID 388 (L): CB 44.755 44.755 42.946 1.809 RESID 388 (L): H 8.200 8.200 8.677 -0.477 RESID 389 (V): N 120.778 120.778 116.660 4.118 RESID 389 (V): HA 5.840 5.840 4.643 1.197 RESID 389 (V): C 174.934 174.934 175.042 -0.108 RESID 389 (V): CA 57.827 57.827 59.346 -1.519 RESID 389 (V): CB 33.693 33.693 34.355 -0.662 RESID 389 (V): H 9.314 9.314 8.461 0.853 RESID 390 (S): N 113.588 113.588 116.381 -2.793 RESID 390 (S): HA 4.850 4.850 4.761 0.089 RESID 390 (S): C 174.691 174.691 175.276 -0.585 RESID 390 (S): CA 58.213 58.213 57.497 0.716 RESID 390 (S): CB 66.007 66.007 63.972 2.035 RESID 390 (S): H 8.803 8.803 8.426 0.377 RESID 391 (G): N 115.161 115.161 114.101 1.060 RESID 391 (G): C 172.208 172.208 173.375 -1.167 RESID 391 (G): CA 44.325 44.325 46.181 -1.856 RESID 391 (G): H 8.436 8.436 8.347 0.089 RESID 392 (V): N 117.033 117.033 119.676 -2.643 RESID 392 (V): HA 4.480 4.480 4.165 0.315 RESID 392 (V): C 174.635 174.635 174.123 0.512 RESID 392 (V): CA 62.203 62.203 61.694 0.509 RESID 392 (V): CB 34.237 34.237 33.632 0.605 RESID 392 (V): H 7.188 7.188 7.703 -0.515 RESID 393 (Y): N 124.867 124.867 127.145 -2.278 RESID 393 (Y): HA 4.801 4.801 4.592 0.209 RESID 393 (Y): C 175.550 175.550 175.985 -0.435 RESID 393 (Y): CA 56.285 56.285 57.732 -1.447 RESID 393 (Y): CB 42.543 42.543 39.226 3.317 RESID 393 (Y): H 9.517 9.517 8.384 1.133 RESID 394 (A): N 124.217 124.217 120.746 3.471 RESID 394 (A): HA 2.771 2.771 4.347 -1.576 RESID 394 (A): C 175.911 175.911 176.355 -0.444 RESID 394 (A): CA 53.257 53.257 52.644 0.613 RESID 394 (A): CB 19.021 19.021 20.435 -1.414 RESID 394 (A): H 8.984 8.984 8.492 0.492 RESID 395 (S): N 106.325 106.325 111.187 -4.862 RESID 395 (S): HA 4.769 4.769 4.682 0.087 RESID 395 (S): C 173.686 173.686 174.014 -0.328 RESID 395 (S): CA 56.031 56.031 57.355 -1.324 RESID 395 (S): CB 66.773 66.773 64.327 2.446 RESID 395 (S): H 7.251 7.251 7.573 -0.322 RESID 396 (K): N 123.531 123.531 121.661 1.870 RESID 396 (K): HA 2.894 2.894 3.622 -0.728 RESID 396 (K): C 178.040 178.040 177.863 0.177 RESID 396 (K): CA 59.543 59.543 57.973 1.570 RESID 396 (K): CB 31.636 31.636 31.806 -0.170 RESID 396 (K): H 8.742 8.742 8.776 -0.034 RESID 397 (E): N 118.740 118.740 118.624 0.116 RESID 397 (E): HA 3.814 3.814 4.022 -0.208 RESID 397 (E): C 179.136 179.136 178.368 0.768 RESID 397 (E): CA 60.077 60.077 59.222 0.855 RESID 397 (E): CB 28.748 28.748 29.367 -0.619 RESID 397 (E): H 8.529 8.529 8.395 0.134 RESID 398 (E): N 119.987 119.987 120.043 -0.056 RESID 398 (E): HA 3.835 3.835 4.147 -0.312 RESID 398 (E): C 178.564 178.564 178.584 -0.020 RESID 398 (E): CA 59.362 59.362 58.499 0.863 RESID 398 (E): CB 30.431 30.431 29.855 0.576 RESID 398 (E): H 7.804 7.804 7.541 0.263 RESID 399 (A): N 122.630 122.630 122.327 0.303 RESID 399 (A): HA 2.588 2.588 3.352 -0.764 RESID 399 (A): C 177.764 177.764 178.803 -1.039 RESID 399 (A): CA 54.361 54.361 54.798 -0.437 RESID 399 (A): CB 17.665 17.665 17.755 -0.090 RESID 399 (A): H 7.294 7.294 8.029 -0.735 RESID 400 (K): N 115.403 115.403 117.676 -2.273 RESID 400 (K): HA 3.770 3.770 3.908 -0.138 RESID 400 (K): C 180.700 180.700 178.733 1.967 RESID 400 (K): CA 59.542 59.542 58.848 0.694 RESID 400 (K): CB 31.833 31.833 32.292 -0.459 RESID 400 (K): H 8.001 8.001 7.322 0.679 RESID 401 (K): N 119.756 119.756 118.887 0.869 RESID 401 (K): HA 3.969 3.969 4.165 -0.196 RESID 401 (K): C 178.347 178.347 178.247 0.100 RESID 401 (K): CA 58.976 58.976 58.137 0.839 RESID 401 (K): CB 32.298 32.298 32.697 -0.399 RESID 401 (K): H 7.788 7.788 7.307 0.481 RESID 402 (A): N 120.725 120.725 122.550 -1.825 RESID 402 (A): HA 4.143 4.143 4.120 0.023 RESID 402 (A): C 180.118 180.118 179.632 0.486 RESID 402 (A): CA 53.772 53.772 54.775 -1.003 RESID 402 (A): CB 18.469 18.469 17.871 0.598 RESID 402 (A): H 7.334 7.334 8.384 -1.050 RESID 403 (V): N 120.431 120.431 118.336 2.095 RESID 403 (V): HA 3.362 3.362 3.739 -0.377 RESID 403 (V): C 177.205 177.205 177.539 -0.334 RESID 403 (V): CA 66.728 66.728 64.907 1.821 RESID 403 (V): CB 31.733 31.733 31.868 -0.135 RESID 403 (V): H 7.480 7.480 7.497 -0.017 RESID 404 (S): N 110.126 110.126 113.333 -3.207 RESID 404 (S): HA 4.143 4.143 4.269 -0.126 RESID 404 (S): C 174.813 174.813 175.898 -1.085 RESID 404 (S): CA 60.751 60.751 60.945 -0.194 RESID 404 (S): CB 63.287 63.287 63.415 -0.128 RESID 404 (S): H 7.326 7.326 8.218 -0.892 RESID 405 (T): N 110.438 110.438 115.136 -4.698 RESID 405 (T): HA 4.461 4.461 4.110 0.351 RESID 405 (T): C 175.081 175.081 175.455 -0.374 RESID 405 (T): CA 61.761 61.761 64.259 -2.498 RESID 405 (T): CB 69.795 69.795 69.095 0.700 RESID 405 (T): H 7.634 7.634 8.077 -0.443 RESID 406 (L): N 123.244 123.244 123.881 -0.637 RESID 406 (L): HA 4.640 4.640 4.518 0.122 RESID 406 (L): C 174.599 174.599 175.365 -0.766 RESID 406 (L): CA 53.295 53.295 53.121 0.174 RESID 406 (L): CB 40.709 40.709 41.269 -0.560 RESID 406 (L): H 7.478 7.478 7.414 0.064 RESID 407 (P): HA 4.493 4.493 4.538 -0.045 RESID 407 (P): C 177.743 177.743 177.225 0.518 RESID 407 (P): CA 63.144 63.144 62.331 0.813 RESID 407 (P): CB 32.921 32.921 32.563 0.358 RESID 408 (A): N 128.809 128.809 122.943 5.866 RESID 408 (A): HA 3.946 3.946 4.023 -0.077 RESID 408 (A): C 180.517 180.517 179.324 1.193 RESID 408 (A): CA 56.505 56.505 55.404 1.101 RESID 408 (A): CB 18.345 18.345 18.323 0.022 RESID 408 (A): H 9.168 9.168 8.587 0.581 RESID 409 (D): N 116.520 116.520 119.015 -2.495 RESID 409 (D): HA 4.462 4.462 4.383 0.079 RESID 409 (D): C 178.081 178.081 178.640 -0.559 RESID 409 (D): CA 56.935 56.935 57.570 -0.635 RESID 409 (D): CB 40.359 40.359 39.997 0.362 RESID 409 (D): H 9.359 9.359 8.606 0.753 RESID 410 (V): N 117.452 117.452 116.947 0.505 RESID 410 (V): HA 4.089 4.089 4.108 -0.019 RESID 410 (V): C 178.675 178.675 178.084 0.591 RESID 410 (V): CA 64.875 64.875 65.422 -0.547 RESID 410 (V): CB 31.285 31.285 32.090 -0.805 RESID 410 (V): H 7.355 7.355 8.085 -0.730 RESID 411 (Q): N 119.387 119.387 118.705 0.682 RESID 411 (Q): HA 3.644 3.644 4.244 -0.600 RESID 411 (Q): C 179.168 179.168 177.684 1.484 RESID 411 (Q): CA 60.712 60.712 57.139 3.573 RESID 411 (Q): CB 28.510 28.510 28.619 -0.109 RESID 411 (Q): H 8.271 8.271 8.158 0.113 RESID 412 (A): N 118.634 118.634 123.832 -5.198 RESID 412 (A): HA 4.265 4.265 4.174 0.091 RESID 412 (A): C 177.949 177.949 178.001 -0.052 RESID 412 (A): CA 53.941 53.941 54.700 -0.759 RESID 412 (A): CB 18.327 18.327 18.586 -0.259 RESID 412 (A): H 7.794 7.794 8.364 -0.570 RESID 413 (K): N 115.842 115.842 116.583 -0.741 RESID 413 (K): HA 4.332 4.332 4.205 0.127 RESID 413 (K): C 175.829 175.829 175.814 0.015 RESID 413 (K): CA 55.370 55.370 55.160 0.210 RESID 413 (K): CB 31.484 31.484 30.869 0.615 RESID 413 (K): H 7.398 7.398 7.837 -0.439 RESID 414 (N): N 113.776 113.776 117.475 -3.699 RESID 414 (N): HA 4.536 4.536 4.494 0.042 RESID 414 (N): C 171.075 171.075 173.698 -2.623 RESID 414 (N): CA 54.063 54.063 53.599 0.464 RESID 414 (N): CB 37.081 37.081 36.590 0.491 RESID 414 (N): H 8.178 8.178 7.762 0.416 RESID 415 (P): HA 5.002 5.002 4.417 0.585 RESID 415 (P): C 175.682 175.682 175.718 -0.036 RESID 415 (P): CA 63.490 63.490 63.439 0.051 RESID 415 (P): CB 33.585 33.585 32.426 1.159 RESID 416 (W): N 117.925 117.925 120.121 -2.196 RESID 416 (W): HA 5.017 5.017 4.892 0.125 RESID 416 (W): C 173.607 173.607 174.784 -1.177 RESID 416 (W): CA 53.995 53.995 55.136 -1.141 RESID 416 (W): CB 31.507 31.507 30.472 1.035 RESID 416 (W): H 7.921 7.921 8.222 -0.301 RESID 417 (A): N 123.924 123.924 124.823 -0.899 RESID 417 (A): HA 4.755 4.755 4.081 0.674 RESID 417 (A): C 174.171 174.171 176.160 -1.989 RESID 417 (A): CA 51.637 51.637 52.629 -0.992 RESID 417 (A): CB 19.468 19.468 19.538 -0.070 RESID 417 (A): H 8.878 8.878 8.283 0.595 RESID 418 (K): N 129.441 129.441 121.470 7.971 RESID 418 (K): HA 5.021 5.021 4.153 0.868 RESID 418 (K): C 173.451 173.451 173.632 -0.181 RESID 418 (K): CA 52.564 52.564 53.015 -0.451 RESID 418 (K): CB 36.983 36.983 33.318 3.665 RESID 418 (K): H 9.235 9.235 8.284 0.951 RESID 419 (P): HA 3.764 3.764 4.075 -0.311 RESID 419 (P): C 178.893 178.893 177.240 1.653 RESID 419 (P): CA 62.895 62.895 63.436 -0.541 RESID 419 (P): CB 32.720 32.720 32.008 0.712 RESID 420 (L): N 126.746 126.746 125.077 1.669 RESID 420 (L): HA 3.803 3.803 3.854 -0.051 RESID 420 (L): C 179.040 179.040 178.512 0.528 RESID 420 (L): CA 57.368 57.368 57.376 -0.008 RESID 420 (L): CB 39.941 39.941 42.037 -2.096 RESID 420 (L): H 9.179 9.179 8.053 1.126 RESID 421 (R): N 118.262 118.262 118.017 0.245 RESID 421 (R): HA 4.059 4.059 3.771 0.288 RESID 421 (R): C 178.140 178.140 178.497 -0.357 RESID 421 (R): CA 59.093 59.093 59.773 -0.680 RESID 421 (R): CB 29.956 29.956 29.310 0.646 RESID 421 (R): H 8.014 8.014 8.129 -0.115 RESID 422 (Q): N 116.539 116.539 118.695 -2.156 RESID 422 (Q): HA 4.210 4.210 4.056 0.154 RESID 422 (Q): C 177.594 177.594 178.307 -0.713 RESID 422 (Q): CA 57.733 57.733 58.721 -0.988 RESID 422 (Q): CB 29.178 29.178 27.849 1.329 RESID 422 (Q): H 7.258 7.258 7.794 -0.536 RESID 423 (V): N 119.665 119.665 116.067 3.598 RESID 423 (V): HA 3.548 3.548 3.841 -0.293 RESID 423 (V): C 177.040 177.040 177.352 -0.312 RESID 423 (V): CA 65.447 65.447 65.503 -0.056 RESID 423 (V): CB 32.553 32.553 31.544 1.010 RESID 423 (V): H 7.090 7.090 8.160 -1.070 RESID 424 (Q): N 115.032 115.032 115.870 -0.838 RESID 424 (Q): HA 3.565 3.565 4.205 -0.640 RESID 424 (Q): C 177.994 177.994 178.168 -0.174 RESID 424 (Q): CA 58.883 58.883 57.299 1.584 RESID 424 (Q): CB 27.060 27.060 29.445 -2.385 RESID 424 (Q): H 8.553 8.553 7.545 1.008 RESID 425 (A): N 120.742 120.742 124.347 -3.605 RESID 425 (A): HA 4.158 4.158 3.964 0.194 RESID 425 (A): C 178.545 178.545 178.505 0.040 RESID 425 (A): CA 54.275 54.275 55.200 -0.925 RESID 425 (A): CB 18.322 18.322 18.311 0.012 RESID 425 (A): H 7.366 7.366 8.554 -1.188 RESID 426 (D): N 117.066 117.066 117.420 -0.354 RESID 426 (D): HA 4.708 4.708 4.630 0.078 RESID 426 (D): C 176.876 176.876 175.342 1.534 RESID 426 (D): CA 55.223 55.223 54.322 0.901 RESID 426 (D): CB 42.500 42.500 40.905 1.595 RESID 426 (D): H 7.628 7.628 7.979 -0.351 RESID 427 (L): N 119.853 119.853 119.310 0.543 RESID 427 (L): HA 4.299 4.299 4.524 -0.225 RESID 427 (L): C 176.118 176.118 175.306 0.812 RESID 427 (L): CA 54.986 54.986 54.770 0.216 RESID 427 (L): CB 42.078 42.078 43.371 -1.293 RESID 427 (L): H 7.242 7.242 7.723 -0.481 N HA C CA CB H RESID 325 (G): -2.970 ----- -1.138 -0.554 ----- -0.196 RESID 326 (S): -2.111 0.019 0.549 -0.026 0.222 0.376 RESID 332 (H): ----- 0.100 0.480 0.955 0.152 ----- RESID 333 (G): 1.250 ----- -0.180 0.795 ----- 0.528 RESID 334 (S): 0.480 -0.058 0.086 0.038 -0.126 0.162 RESID 335 (N): -1.252 -0.041 1.740 0.599 -1.027 0.445 RESID 336 (N): 1.060 -0.059 2.403 0.495 -1.937 -0.088 RESID 337 (N): -1.831 -0.217 0.230 0.865 -0.493 -0.034 RESID 338 (G): 0.625 ----- 0.456 1.555 ----- -0.271 RESID 339 (S): 1.344 0.012 0.656 0.009 0.364 -0.119 RESID 340 (L): 1.809 -0.145 0.279 -0.111 0.010 0.365 RESID 341 (K): 1.935 -0.329 -1.772 1.554 0.590 -0.054 RESID 342 (S): -7.304 0.046 0.721 0.011 2.199 -0.304 RESID 343 (A): 1.681 -0.270 -0.375 0.252 -2.273 -1.208 RESID 344 (P): ----- -0.158 1.529 0.414 1.102 ----- RESID 345 (S): -1.248 -0.369 -0.917 0.739 0.159 0.371 RESID 346 (S): -4.476 0.037 0.490 -1.585 0.677 -0.570 RESID 347 (H): 3.087 0.331 -1.179 0.412 1.169 0.176 RESID 348 (Y): -2.081 0.449 -1.398 0.508 2.374 0.919 RESID 349 (T): 3.220 0.225 -0.373 -2.466 0.649 0.624 RESID 350 (L): -0.929 0.851 -0.631 -2.683 2.757 -0.196 RESID 351 (Q): 6.656 0.030 0.035 0.876 -3.304 0.805 RESID 352 (L): -0.530 -0.292 1.260 0.576 -0.146 0.522 RESID 353 (S): -1.663 -0.010 -0.434 -0.563 -0.771 -0.407 RESID 354 (S): -0.728 0.781 0.508 0.070 -0.592 0.111 RESID 355 (S): -2.063 -0.094 -0.618 -0.157 0.442 2.955 RESID 356 (S): 0.174 -0.675 0.579 0.828 0.974 -0.243 RESID 357 (N): 3.403 -0.116 -0.960 -0.722 -0.299 0.147 RESID 358 (Y): 2.946 -0.845 0.247 0.395 -1.962 -0.531 RESID 359 (D): -0.818 -0.060 1.462 -0.569 -0.453 -0.490 RESID 360 (N): 2.901 -0.165 0.031 -0.174 -0.451 -0.290 RESID 361 (L): 1.207 -0.075 -0.266 -0.523 0.964 -0.728 RESID 362 (N): -1.053 -0.019 -0.170 -0.004 1.418 0.308 RESID 363 (G): -1.853 ----- 0.657 -0.140 ----- 0.493 RESID 364 (W): 0.478 -0.124 -1.280 0.794 -1.526 -0.169 RESID 365 (A): -1.387 -0.349 -0.282 -0.172 -0.934 -0.967 RESID 366 (K): -0.970 -0.039 1.387 0.534 0.252 -0.331 RESID 367 (K): 1.928 -0.071 0.464 0.032 -0.167 0.771 RESID 368 (E): -0.499 -0.249 -0.021 -0.612 -0.677 0.105 RESID 369 (N): 0.717 0.121 -0.263 0.272 0.769 0.256 RESID 370 (L): -2.630 0.234 0.348 -0.181 1.441 -0.001 RESID 371 (K): -3.914 0.135 0.102 -0.484 1.167 0.448 RESID 372 (N): -1.790 0.080 0.017 -0.659 -0.353 -0.157 RESID 373 (Y): -0.442 0.473 -0.047 0.151 0.080 -0.102 RESID 374 (V): 2.448 -0.002 -0.471 0.677 2.207 0.658 RESID 375 (V): -0.730 0.916 0.268 -2.161 0.619 0.246 RESID 376 (Y): 0.811 0.442 -1.330 -0.720 1.455 1.137 RESID 377 (E): 3.220 0.039 -0.490 0.348 0.540 0.209 RESID 378 (T): 7.209 -0.035 0.834 -1.633 -0.573 0.662 RESID 379 (T): 3.864 0.388 0.778 0.179 0.905 0.373 RESID 380 (R): -1.120 -0.232 1.434 -1.040 1.212 0.536 RESID 381 (N): ----- -0.154 0.305 0.945 -0.967 ----- RESID 382 (G): -4.021 ----- -0.192 -0.708 ----- 0.074 RESID 383 (Q): 1.160 0.330 -0.755 -0.264 0.189 -0.240 RESID 384 (P): ----- 0.039 0.395 0.918 0.437 ----- RESID 385 (W): 3.398 -0.176 -0.789 0.238 1.418 0.267 RESID 386 (Y): 4.872 0.851 -0.212 1.654 2.894 0.736 RESID 387 (V): -1.058 -0.590 -2.375 0.609 0.577 0.822 RESID 388 (L): -1.808 0.588 ----- -0.610 1.809 -0.477 RESID 389 (V): 4.118 1.197 -0.108 -1.519 -0.662 0.853 RESID 390 (S): -2.793 0.089 -0.585 0.716 2.035 0.377 RESID 391 (G): 1.060 ----- -1.167 -1.856 ----- 0.089 RESID 392 (V): -2.643 0.315 0.512 0.509 0.605 -0.515 RESID 393 (Y): -2.278 0.209 -0.435 -1.447 3.317 1.133 RESID 394 (A): 3.471 -1.576 -0.444 0.613 -1.414 0.492 RESID 395 (S): -4.862 0.087 -0.328 -1.324 2.446 -0.322 RESID 396 (K): 1.870 -0.728 0.177 1.570 -0.170 -0.034 RESID 397 (E): 0.116 -0.208 0.768 0.855 -0.619 0.134 RESID 398 (E): -0.056 -0.312 -0.020 0.863 0.576 0.263 RESID 399 (A): 0.303 -0.764 -1.039 -0.437 -0.090 -0.735 RESID 400 (K): -2.273 -0.138 1.967 0.694 -0.459 0.679 RESID 401 (K): 0.869 -0.196 0.100 0.839 -0.399 0.481 RESID 402 (A): -1.825 0.023 0.486 -1.003 0.598 -1.050 RESID 403 (V): 2.095 -0.377 -0.334 1.821 -0.135 -0.017 RESID 404 (S): -3.207 -0.126 -1.085 -0.194 -0.128 -0.892 RESID 405 (T): -4.698 0.351 -0.374 -2.498 0.700 -0.443 RESID 406 (L): -0.637 0.122 -0.766 0.174 -0.560 0.064 RESID 407 (P): ----- -0.045 0.518 0.813 0.358 ----- RESID 408 (A): 5.866 -0.077 1.193 1.101 0.022 0.581 RESID 409 (D): -2.495 0.079 -0.559 -0.635 0.362 0.753 RESID 410 (V): 0.505 -0.019 0.591 -0.547 -0.805 -0.730 RESID 411 (Q): 0.682 -0.600 1.484 3.573 -0.109 0.113 RESID 412 (A): -5.198 0.091 -0.052 -0.759 -0.259 -0.570 RESID 413 (K): -0.741 0.127 0.015 0.210 0.615 -0.439 RESID 414 (N): -3.699 0.042 -2.623 0.464 0.491 0.416 RESID 415 (P): ----- 0.585 -0.036 0.051 1.159 ----- RESID 416 (W): -2.196 0.125 -1.177 -1.141 1.035 -0.301 RESID 417 (A): -0.899 0.674 -1.989 -0.992 -0.070 0.595 RESID 418 (K): 7.971 0.868 -0.181 -0.451 3.665 0.951 RESID 419 (P): ----- -0.311 1.653 -0.541 0.712 ----- RESID 420 (L): 1.669 -0.051 0.528 -0.008 -2.096 1.126 RESID 421 (R): 0.245 0.288 -0.357 -0.680 0.646 -0.115 RESID 422 (Q): -2.156 0.154 -0.713 -0.988 1.329 -0.536 RESID 423 (V): 3.598 -0.293 -0.312 -0.056 1.010 -1.070 RESID 424 (Q): -0.838 -0.640 -0.174 1.584 -2.385 1.008 RESID 425 (A): -3.605 0.194 0.040 -0.925 0.012 -1.188 RESID 426 (D): -0.354 0.078 1.534 0.901 1.595 -0.351 RESID 427 (L): 0.543 -0.225 0.812 0.216 -1.293 -0.481 DATA CS_STAT_INFO N RMS: 2.778 ppm Count: 92 Average Difference: 0.039 +/- 2.793 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 105 Average Difference: -0.032 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.902 ppm Count: 98 Average Difference: 0.009 +/- 0.907 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 99 Average Difference: 0.005 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 93 Average Difference: -0.288 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 92 Average Difference: -0.095 +/- 0.631 ppm