For BMRB entry 19398: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 4.098 -0.057 RESID 343 (P): C 174.172 174.172 176.134 -1.962 RESID 343 (P): CA 65.174 65.174 63.848 1.326 RESID 343 (P): CB 32.480 32.480 32.246 0.234 RESID 344 (W): N 122.425 122.425 117.056 5.369 RESID 344 (W): HA 4.372 4.372 4.397 -0.025 RESID 344 (W): C 174.887 174.887 175.459 -0.572 RESID 344 (W): CA 56.991 56.991 57.106 -0.115 RESID 344 (W): CB 28.513 28.513 29.652 -1.139 RESID 344 (W): H 9.033 9.033 7.094 1.939 RESID 345 (G): N 111.841 111.841 107.216 4.625 RESID 345 (G): C 172.529 172.529 172.864 -0.335 RESID 345 (G): CA 44.033 44.033 44.757 -0.724 RESID 345 (G): H 6.908 6.908 7.191 -0.283 RESID 346 (A): N 121.121 121.121 121.861 -0.740 RESID 346 (A): HA 4.039 4.039 4.645 -0.606 RESID 346 (A): C 179.149 179.149 177.497 1.652 RESID 346 (A): CA 53.734 53.734 52.370 1.364 RESID 346 (A): CB 19.817 19.817 19.417 0.400 RESID 346 (A): H 8.381 8.381 8.261 0.120 RESID 347 (E): N 117.999 117.999 120.412 -2.413 RESID 347 (E): HA 4.317 4.317 4.423 -0.106 RESID 347 (E): C 176.616 176.616 176.620 -0.004 RESID 347 (E): CA 58.317 58.317 56.843 1.474 RESID 347 (E): CB 31.133 31.133 30.244 0.889 RESID 347 (E): H 8.740 8.740 8.469 0.271 RESID 348 (S): N 118.274 118.274 118.076 0.198 RESID 348 (S): HA 4.779 4.779 4.991 -0.212 RESID 348 (S): C 175.933 175.933 175.758 0.175 RESID 348 (S): CA 57.600 57.600 57.912 -0.312 RESID 348 (S): CB 66.145 66.145 64.796 1.349 RESID 348 (S): H 9.103 9.103 9.108 -0.005 RESID 349 (Y): N 118.026 118.026 123.446 -5.420 RESID 349 (Y): HA 4.141 4.141 4.574 -0.433 RESID 349 (Y): C 179.191 179.191 177.932 1.259 RESID 349 (Y): CA 65.365 65.365 63.595 1.770 RESID 349 (Y): CB 40.294 40.294 37.953 2.341 RESID 349 (Y): H 9.172 9.172 9.596 -0.424 RESID 350 (S): N 112.002 112.002 114.819 -2.817 RESID 350 (S): HA 3.925 3.925 4.452 -0.527 RESID 350 (S): C 177.172 177.172 176.736 0.436 RESID 350 (S): CA 63.141 63.141 62.398 0.744 RESID 350 (S): CB 62.908 62.908 62.569 0.339 RESID 350 (S): H 8.542 8.542 8.847 -0.305 RESID 351 (D): N 122.398 122.398 122.268 0.130 RESID 351 (D): HA 4.390 4.390 4.499 -0.109 RESID 351 (D): C 179.798 179.798 178.556 1.242 RESID 351 (D): CA 57.647 57.647 57.475 0.172 RESID 351 (D): CB 40.893 40.893 40.561 0.332 RESID 351 (D): H 8.115 8.115 8.388 -0.273 RESID 352 (L): N 121.671 121.671 120.223 1.448 RESID 352 (L): HA 3.855 3.855 3.901 -0.046 RESID 352 (L): C 177.708 177.708 178.827 -1.119 RESID 352 (L): CA 57.995 57.995 57.315 0.680 RESID 352 (L): CB 43.408 43.408 41.814 1.594 RESID 352 (L): H 8.079 8.079 7.924 0.155 RESID 353 (I): N 119.449 119.449 119.976 -0.527 RESID 353 (I): HA 3.314 3.314 3.540 -0.226 RESID 353 (I): C 177.400 177.400 177.710 -0.310 RESID 353 (I): CA 66.196 66.196 65.858 0.338 RESID 353 (I): CB 38.139 38.139 37.610 0.529 RESID 353 (I): H 8.636 8.636 8.935 -0.299 RESID 354 (A): N 119.386 119.386 121.762 -2.376 RESID 354 (A): HA 4.019 4.019 4.095 -0.076 RESID 354 (A): C 179.081 179.081 179.402 -0.321 RESID 354 (A): CA 56.039 56.039 55.507 0.532 RESID 354 (A): CB 17.961 17.961 18.184 -0.223 RESID 354 (A): H 8.071 8.071 8.146 -0.075 RESID 355 (K): N 118.475 118.475 118.786 -0.311 RESID 355 (K): HA 3.622 3.622 3.845 -0.223 RESID 355 (K): C 178.484 178.484 178.662 -0.178 RESID 355 (K): CA 60.220 60.220 58.861 1.359 RESID 355 (K): CB 33.049 33.049 32.234 0.815 RESID 355 (K): H 7.467 7.467 7.434 0.033 RESID 356 (A): N 123.300 123.300 121.845 1.455 RESID 356 (A): HA 1.794 1.794 2.480 -0.686 RESID 356 (A): C 181.060 181.060 178.674 2.386 RESID 356 (A): CA 54.431 54.431 54.137 0.294 RESID 356 (A): CB 17.520 17.520 17.754 -0.234 RESID 356 (A): H 7.394 7.394 7.329 0.065 RESID 357 (L): N 119.048 119.048 119.657 -0.609 RESID 357 (L): HA 3.763 3.763 3.867 -0.104 RESID 357 (L): C 179.849 179.849 179.281 0.568 RESID 357 (L): CA 58.933 58.933 57.291 1.642 RESID 357 (L): CB 41.432 41.432 40.688 0.744 RESID 357 (L): H 8.157 8.157 8.307 -0.150 RESID 358 (K): N 117.047 117.047 118.311 -1.264 RESID 358 (K): HA 4.202 4.202 4.219 -0.017 RESID 358 (K): C 177.102 177.102 179.487 -2.385 RESID 358 (K): CA 57.995 57.995 58.892 -0.897 RESID 358 (K): CB 32.451 32.451 31.927 0.524 RESID 358 (K): H 8.030 8.030 8.488 -0.458 RESID 359 (S): N 114.984 114.984 113.522 1.462 RESID 359 (S): HA 4.404 4.404 4.386 0.018 RESID 359 (S): C 174.525 174.525 175.369 -0.844 RESID 359 (S): CA 60.318 60.318 61.004 -0.686 RESID 359 (S): CB 64.125 64.125 63.593 0.532 RESID 359 (S): H 7.677 7.677 7.939 -0.262 RESID 360 (T): N 112.795 112.795 115.616 -2.821 RESID 360 (T): HA 4.799 4.799 4.541 0.258 RESID 360 (T): C 175.953 175.953 173.456 2.497 RESID 360 (T): CA 60.587 60.587 61.773 -1.186 RESID 360 (T): CB 72.208 72.208 68.421 3.787 RESID 360 (T): H 7.314 7.314 7.753 -0.439 RESID 361 (F): N 121.665 121.665 123.585 -1.920 RESID 361 (F): HA 4.439 4.439 4.190 0.249 RESID 361 (F): C 176.895 176.895 175.471 1.424 RESID 361 (F): CA 60.533 60.533 60.371 0.162 RESID 361 (F): CB 38.977 38.977 39.431 -0.454 RESID 361 (F): H 8.885 8.885 7.786 1.099 RESID 362 (D): N 115.767 115.767 115.878 -0.111 RESID 362 (D): HA 4.477 4.477 4.623 -0.146 RESID 362 (D): C 177.384 177.384 176.144 1.240 RESID 362 (D): CA 52.796 52.796 54.587 -1.791 RESID 362 (D): CB 40.833 40.833 40.806 0.027 RESID 362 (D): H 8.132 8.132 8.136 -0.004 RESID 363 (G): N 110.670 110.670 109.157 1.513 RESID 363 (G): C 173.237 173.237 173.025 0.212 RESID 363 (G): CA 46.605 46.605 45.121 1.484 RESID 363 (G): H 7.823 7.823 8.247 -0.424 RESID 364 (R): N 114.890 114.890 118.227 -3.337 RESID 364 (R): HA 5.625 5.625 4.385 1.240 RESID 364 (R): C 175.916 175.916 173.887 2.029 RESID 364 (R): CA 53.868 53.868 55.237 -1.369 RESID 364 (R): CB 34.307 34.307 31.799 2.508 RESID 364 (R): H 7.269 7.269 7.647 -0.378 RESID 365 (M): N 118.995 118.995 120.927 -1.932 RESID 365 (M): HA 5.059 5.059 4.786 0.273 RESID 365 (M): C 176.445 176.445 174.071 2.374 RESID 365 (M): CA 56.977 56.977 54.233 2.744 RESID 365 (M): CB 40.577 40.577 37.222 3.355 RESID 365 (M): H 8.714 8.714 7.793 0.921 RESID 366 (R): N 121.877 121.877 122.255 -0.378 RESID 366 (R): HA 4.769 4.769 4.450 0.319 RESID 366 (R): C 178.544 178.544 176.929 1.615 RESID 366 (R): CA 55.396 55.396 56.129 -0.733 RESID 366 (R): CB 31.672 31.672 31.157 0.516 RESID 366 (R): H 9.010 9.010 9.411 -0.401 RESID 367 (L): N 123.889 123.889 124.838 -0.949 RESID 367 (L): HA 3.578 3.578 3.951 -0.373 RESID 367 (L): C 177.691 177.691 177.578 0.113 RESID 367 (L): CA 59.229 59.229 57.894 1.335 RESID 367 (L): CB 41.867 41.867 42.012 -0.145 RESID 367 (L): H 9.188 9.188 8.087 1.101 RESID 368 (N): N 112.003 112.003 117.213 -5.210 RESID 368 (N): HA 4.139 4.139 4.563 -0.424 RESID 368 (N): C 177.997 177.997 177.613 0.384 RESID 368 (N): CA 56.656 56.656 56.685 -0.029 RESID 368 (N): CB 38.019 38.019 37.953 0.066 RESID 368 (N): H 8.495 8.495 8.760 -0.265 RESID 369 (E): N 118.127 118.127 120.546 -2.419 RESID 369 (E): HA 4.217 4.217 4.057 0.160 RESID 369 (E): C 179.542 179.542 178.649 0.893 RESID 369 (E): CA 59.243 59.243 59.642 -0.399 RESID 369 (E): CB 29.696 29.696 29.259 0.437 RESID 369 (E): H 7.138 7.138 8.074 -0.936 RESID 370 (I): N 124.298 124.298 120.484 3.814 RESID 370 (I): HA 3.856 3.856 3.743 0.113 RESID 370 (I): C 179.098 179.098 178.562 0.536 RESID 370 (I): CA 66.383 66.383 65.663 0.720 RESID 370 (I): CB 38.318 38.318 37.822 0.496 RESID 370 (I): H 7.828 7.828 8.169 -0.341 RESID 371 (Y): N 117.604 117.604 118.174 -0.570 RESID 371 (Y): HA 4.594 4.594 4.385 0.209 RESID 371 (Y): C 178.123 178.123 178.747 -0.624 RESID 371 (Y): CA 58.344 58.344 60.730 -2.386 RESID 371 (Y): CB 36.882 36.882 37.207 -0.325 RESID 371 (Y): H 7.977 7.977 7.494 0.483 RESID 372 (N): N 115.807 115.807 118.232 -2.425 RESID 372 (N): HA 4.621 4.621 4.662 -0.041 RESID 372 (N): C 177.792 177.792 177.662 0.130 RESID 372 (N): CA 56.306 56.306 56.421 -0.115 RESID 372 (N): CB 38.618 38.618 38.117 0.501 RESID 372 (N): H 8.144 8.144 8.722 -0.578 RESID 373 (W): N 124.052 124.052 123.536 0.516 RESID 373 (W): HA 4.005 4.005 4.272 -0.267 RESID 373 (W): C 180.002 180.002 178.275 1.727 RESID 373 (W): CA 63.283 63.283 62.133 1.149 RESID 373 (W): CB 29.816 29.816 29.363 0.453 RESID 373 (W): H 8.656 8.656 8.533 0.123 RESID 374 (F): N 121.997 121.997 118.039 3.958 RESID 374 (F): HA 3.716 3.716 4.106 -0.390 RESID 374 (F): C 177.068 177.068 178.160 -1.092 RESID 374 (F): CA 62.874 62.874 62.498 0.376 RESID 374 (F): CB 40.175 40.175 38.465 1.710 RESID 374 (F): H 8.792 8.792 8.446 0.346 RESID 375 (A): N 116.174 116.174 121.577 -5.403 RESID 375 (A): HA 3.653 3.653 4.147 -0.494 RESID 375 (A): C 178.979 178.979 178.949 0.030 RESID 375 (A): CA 54.699 54.699 54.893 -0.194 RESID 375 (A): CB 19.338 19.338 18.693 0.645 RESID 375 (A): H 7.781 7.781 8.666 -0.885 RESID 376 (S): N 109.577 109.577 113.146 -3.569 RESID 376 (S): HA 4.247 4.247 4.248 -0.001 RESID 376 (S): C 175.310 175.310 175.913 -0.603 RESID 376 (S): CA 60.568 60.568 61.526 -0.958 RESID 376 (S): CB 64.694 64.694 63.396 1.298 RESID 376 (S): H 7.909 7.909 8.240 -0.331 RESID 377 (N): N 114.898 114.898 117.637 -2.739 RESID 377 (N): HA 4.476 4.476 4.474 0.002 RESID 377 (N): C 174.184 174.184 175.065 -0.881 RESID 377 (N): CA 54.752 54.752 54.340 0.412 RESID 377 (N): CB 40.661 40.661 39.461 1.200 RESID 377 (N): H 7.405 7.405 8.003 -0.598 RESID 378 (V): N 121.731 121.731 121.625 0.106 RESID 378 (V): HA 4.640 4.640 4.525 0.115 RESID 378 (V): C 174.265 174.265 174.368 -0.103 RESID 378 (V): CA 59.347 59.347 59.321 0.026 RESID 378 (V): CB 33.127 33.127 32.876 0.251 RESID 378 (V): H 7.633 7.633 7.916 -0.283 RESID 379 (P): HA 4.154 4.154 4.147 0.007 RESID 379 (P): C 177.422 177.422 177.823 -0.401 RESID 379 (P): CA 66.261 66.261 65.341 0.920 RESID 379 (P): CB 32.322 32.322 32.010 0.312 RESID 380 (Y): N 116.348 116.348 117.439 -1.091 RESID 380 (Y): HA 3.864 3.864 4.119 -0.255 RESID 380 (Y): C 177.491 177.491 177.128 0.363 RESID 380 (Y): CA 62.069 62.069 60.748 1.321 RESID 380 (Y): CB 40.234 40.234 37.854 2.380 RESID 380 (Y): H 8.530 8.530 8.123 0.407 RESID 381 (F): N 115.378 115.378 117.114 -1.736 RESID 381 (F): HA 3.678 3.678 4.031 -0.353 RESID 381 (F): C 178.253 178.253 178.200 0.053 RESID 381 (F): CA 60.595 60.595 58.970 1.625 RESID 381 (F): CB 37.421 37.421 38.285 -0.864 RESID 381 (F): H 7.065 7.065 7.443 -0.378 RESID 382 (G): N 107.322 107.322 107.826 -0.504 RESID 382 (G): C 175.114 175.114 175.064 0.050 RESID 382 (G): CA 47.972 47.972 46.754 1.218 RESID 382 (G): H 8.176 8.176 8.055 0.121 RESID 383 (N): N 116.030 116.030 116.281 -0.251 RESID 383 (N): HA 4.921 4.921 4.641 0.280 RESID 383 (N): C 175.370 175.370 175.069 0.301 RESID 383 (N): CA 53.439 53.439 53.654 -0.215 RESID 383 (N): CB 39.695 39.695 38.649 1.046 RESID 383 (N): H 7.458 7.458 7.408 0.050 RESID 384 (R): N 123.074 123.074 121.036 2.038 RESID 384 (R): HA 4.751 4.751 4.768 -0.017 RESID 384 (R): C 176.031 176.031 175.740 0.291 RESID 384 (R): CA 55.074 55.074 55.734 -0.660 RESID 384 (R): CB 31.074 31.074 30.075 0.999 RESID 384 (R): H 7.876 7.876 7.934 -0.058 RESID 385 (T): N 108.028 108.028 112.092 -4.064 RESID 385 (T): HA 4.590 4.590 4.555 0.035 RESID 385 (T): C 176.794 176.794 174.969 1.825 RESID 385 (T): CA 62.846 62.846 61.847 0.999 RESID 385 (T): CB 70.771 70.771 69.850 0.921 RESID 385 (T): H 7.778 7.778 8.252 -0.474 RESID 386 (S): N 119.570 119.570 116.625 2.945 RESID 386 (S): C 175.890 175.890 175.871 0.019 RESID 386 (S): CA 58.671 58.671 57.211 1.460 RESID 386 (S): CB 64.604 64.604 64.667 -0.063 RESID 386 (S): H 8.386 8.386 8.052 0.334 RESID 387 (Q): HA 3.872 3.872 3.999 -0.127 RESID 387 (Q): C 178.290 178.290 178.211 0.079 RESID 387 (Q): CA 60.266 60.266 59.651 0.615 RESID 387 (Q): CB 28.349 28.349 28.873 -0.524 RESID 388 (E): N 116.821 116.821 118.006 -1.185 RESID 388 (E): HA 4.118 4.118 4.140 -0.022 RESID 388 (E): C 179.055 179.055 179.014 0.041 RESID 388 (E): CA 59.576 59.576 58.686 0.890 RESID 388 (E): CB 29.802 29.802 29.116 0.686 RESID 388 (E): H 8.851 8.851 8.688 0.163 RESID 389 (Q): N 116.070 116.070 118.044 -1.974 RESID 389 (Q): HA 4.336 4.336 4.232 0.104 RESID 389 (Q): C 177.801 177.801 178.413 -0.612 RESID 389 (Q): CA 57.647 57.647 58.478 -0.831 RESID 389 (Q): CB 29.677 29.677 28.559 1.118 RESID 389 (Q): H 7.634 7.634 8.326 -0.692 RESID 390 (S): N 113.349 113.349 113.349 0.000 RESID 390 (S): HA 4.217 4.217 4.753 -0.536 RESID 390 (S): C 174.713 174.713 175.803 -1.090 RESID 390 (S): CA 59.242 59.242 60.446 -1.204 RESID 390 (S): CB 65.382 65.382 63.849 1.533 RESID 390 (S): H 8.232 8.232 8.450 -0.218 RESID 391 (A): N 124.819 124.819 125.499 -0.680 RESID 391 (A): HA 3.716 3.716 3.748 -0.032 RESID 391 (A): C 180.395 180.395 179.183 1.212 RESID 391 (A): CA 55.690 55.690 55.272 0.418 RESID 391 (A): CB 18.320 18.320 18.147 0.173 RESID 391 (A): H 7.064 7.064 7.884 -0.820 RESID 392 (G): N 104.842 104.842 105.834 -0.992 RESID 392 (G): C 176.871 176.871 175.774 1.097 RESID 392 (G): CA 47.597 47.597 46.687 0.910 RESID 392 (G): H 8.290 8.290 8.516 -0.226 RESID 393 (W): N 122.918 122.918 120.558 2.360 RESID 393 (W): HA 4.754 4.754 4.783 -0.029 RESID 393 (W): C 179.303 179.303 177.958 1.345 RESID 393 (W): CA 59.469 59.469 57.160 2.309 RESID 393 (W): CB 30.214 30.214 28.375 1.839 RESID 393 (W): H 8.078 8.078 7.464 0.614 RESID 394 (K): N 123.722 123.722 121.208 2.514 RESID 394 (K): HA 3.394 3.394 3.375 0.019 RESID 394 (K): C 179.354 179.354 178.876 0.478 RESID 394 (K): CA 60.863 60.863 60.213 0.650 RESID 394 (K): CB 31.732 31.732 31.451 0.281 RESID 394 (K): H 7.719 7.719 7.786 -0.067 RESID 395 (N): N 118.036 118.036 117.696 0.340 RESID 395 (N): HA 4.255 4.255 4.489 -0.234 RESID 395 (N): C 178.194 178.194 177.785 0.409 RESID 395 (N): CA 56.763 56.763 56.008 0.755 RESID 395 (N): CB 38.798 38.798 37.840 0.958 RESID 395 (N): H 7.679 7.679 8.264 -0.585 RESID 396 (S): N 117.816 117.816 117.374 0.442 RESID 396 (S): HA 4.119 4.119 4.316 -0.197 RESID 396 (S): C 177.682 177.682 176.406 1.276 RESID 396 (S): CA 63.167 63.167 62.150 1.017 RESID 396 (S): CB 62.449 62.449 63.140 -0.691 RESID 396 (S): H 8.228 8.228 7.804 0.424 RESID 397 (I): N 125.811 125.811 122.876 2.935 RESID 397 (I): HA 3.253 3.253 3.855 -0.602 RESID 397 (I): C 176.616 176.616 177.954 -1.338 RESID 397 (I): CA 67.027 67.027 65.526 1.501 RESID 397 (I): CB 38.318 38.318 37.815 0.504 RESID 397 (I): H 8.036 8.036 8.245 -0.209 RESID 398 (R): N 118.284 118.284 118.508 -0.224 RESID 398 (R): HA 3.642 3.642 3.945 -0.303 RESID 398 (R): C 179.268 179.268 178.763 0.505 RESID 398 (R): CA 60.890 60.890 58.769 2.121 RESID 398 (R): CB 30.236 30.236 29.105 1.131 RESID 398 (R): H 7.799 7.799 8.712 -0.913 RESID 399 (H): N 118.053 118.053 120.281 -2.228 RESID 399 (H): HA 4.320 4.320 4.272 0.048 RESID 399 (H): C 177.716 177.716 177.129 0.587 RESID 399 (H): CA 59.335 59.335 59.707 -0.372 RESID 399 (H): CB 30.475 30.475 29.988 0.487 RESID 399 (H): H 8.589 8.589 8.409 0.180 RESID 400 (N): N 117.586 117.586 117.425 0.161 RESID 400 (N): HA 4.237 4.237 4.451 -0.214 RESID 400 (N): C 177.187 177.187 177.813 -0.626 RESID 400 (N): CA 57.995 57.995 55.868 2.127 RESID 400 (N): CB 40.893 40.893 38.350 2.543 RESID 400 (N): H 7.942 7.942 7.878 0.064 RESID 401 (L): N 119.911 119.911 118.513 1.398 RESID 401 (L): HA 3.774 3.774 3.941 -0.167 RESID 401 (L): C 176.779 176.779 177.529 -0.750 RESID 401 (L): CA 57.728 57.728 57.601 0.127 RESID 401 (L): CB 40.896 40.896 41.553 -0.657 RESID 401 (L): H 7.932 7.932 8.284 -0.352 RESID 402 (S): N 109.619 109.619 111.016 -1.397 RESID 402 (S): HA 4.464 4.464 4.387 0.077 RESID 402 (S): C 175.363 175.363 174.705 0.658 RESID 402 (S): CA 60.319 60.319 59.411 0.908 RESID 402 (S): CB 64.724 64.724 63.840 0.884 RESID 402 (S): H 7.136 7.136 7.641 -0.505 RESID 403 (L): N 121.043 121.043 121.853 -0.810 RESID 403 (L): HA 4.285 4.285 4.256 0.029 RESID 403 (L): C 177.566 177.566 177.021 0.545 RESID 403 (L): CA 56.110 56.110 55.536 0.574 RESID 403 (L): CB 43.809 43.809 42.858 0.951 RESID 403 (L): H 7.454 7.454 7.291 0.163 RESID 404 (H): HA 4.762 4.762 4.648 0.114 RESID 404 (H): CB 30.214 30.214 30.081 0.133 RESID 405 (S): HA 4.437 4.437 4.369 0.068 RESID 405 (S): C 174.325 174.325 175.276 -0.951 RESID 405 (S): CA 59.944 59.944 59.220 0.724 RESID 405 (S): CB 63.285 63.285 62.989 0.297 RESID 406 (R): N 119.643 119.643 119.216 0.427 RESID 406 (R): HA 3.985 3.985 4.095 -0.110 RESID 406 (R): C 175.091 175.091 175.714 -0.623 RESID 406 (R): CA 57.995 57.995 57.739 0.256 RESID 406 (R): CB 31.313 31.313 30.549 0.764 RESID 406 (R): H 7.695 7.695 8.181 -0.486 RESID 407 (F): N 117.424 117.424 117.608 -0.184 RESID 407 (F): HA 5.638 5.638 4.792 0.846 RESID 407 (F): C 174.790 174.790 174.433 0.357 RESID 407 (F): CA 55.663 55.663 57.011 -1.348 RESID 407 (F): CB 42.091 42.091 39.478 2.613 RESID 407 (F): H 8.113 8.113 7.274 0.839 RESID 408 (M): N 120.470 120.470 117.784 2.686 RESID 408 (M): HA 4.962 4.962 5.117 -0.155 RESID 408 (M): CA 54.491 54.491 53.690 0.801 RESID 408 (M): CB 37.012 37.012 36.575 0.438 RESID 408 (M): H 9.525 9.525 9.309 0.216 RESID 409 (R): N 124.783 124.783 121.441 3.342 RESID 409 (R): HA 4.233 4.233 4.668 -0.435 RESID 409 (R): CA 54.491 54.491 55.662 -1.171 RESID 409 (R): CB 31.509 31.509 31.268 0.241 RESID 409 (R): H 8.207 8.207 8.514 -0.307 RESID 410 (I): N 125.761 125.761 124.151 1.610 RESID 410 (I): HA 4.219 4.219 4.260 -0.041 RESID 410 (I): CA 59.994 59.994 60.731 -0.737 RESID 410 (I): CB 39.601 39.601 40.164 -0.563 RESID 410 (I): H 8.898 8.898 8.013 0.885 RESID 411 (Q): N 124.638 124.638 127.447 -2.809 RESID 411 (Q): HA 4.492 4.492 4.242 0.250 RESID 411 (Q): C 175.363 175.363 174.559 0.804 RESID 411 (Q): CA 55.662 55.662 56.125 -0.463 RESID 411 (Q): CB 30.834 30.834 28.920 1.914 RESID 411 (Q): H 8.484 8.484 8.465 0.019 RESID 412 (N): N 121.426 121.426 123.228 -1.802 RESID 412 (N): HA 4.715 4.715 4.848 -0.133 RESID 412 (N): C 175.040 175.040 174.286 0.754 RESID 412 (N): CA 53.359 53.359 52.849 0.510 RESID 412 (N): CB 39.636 39.636 40.928 -1.292 RESID 412 (N): H 8.490 8.490 8.391 0.099 RESID 413 (E): N 121.627 121.627 123.879 -2.252 RESID 413 (E): HA 4.312 4.312 4.393 -0.081 RESID 413 (E): C 176.948 176.948 175.639 1.309 RESID 413 (E): CA 57.164 57.164 55.887 1.277 RESID 413 (E): CB 30.355 30.355 29.104 1.251 RESID 413 (E): H 8.599 8.599 8.668 -0.069 RESID 414 (G): N 109.886 109.886 112.477 -2.591 RESID 414 (G): C 174.022 174.022 172.654 1.368 RESID 414 (G): CA 45.346 45.346 45.310 0.036 RESID 414 (G): H 8.361 8.361 7.678 0.683 RESID 415 (A): N 123.964 123.964 125.306 -1.342 RESID 415 (A): HA 4.305 4.305 4.598 -0.293 RESID 415 (A): C 178.680 178.680 178.049 0.631 RESID 415 (A): CA 53.090 53.090 51.786 1.304 RESID 415 (A): CB 19.278 19.278 20.210 -0.932 RESID 415 (A): H 8.303 8.303 8.323 -0.020 RESID 416 (G): N 108.791 108.791 107.701 1.090 RESID 416 (G): C 174.696 174.696 174.598 0.098 RESID 416 (G): CA 45.989 45.989 45.035 0.954 RESID 416 (G): H 8.490 8.490 8.336 0.154 RESID 417 (K): N 119.953 119.953 122.551 -2.598 RESID 417 (K): HA 4.348 4.348 4.365 -0.017 RESID 417 (K): C 176.718 176.718 176.991 -0.273 RESID 417 (K): CA 56.258 56.258 56.252 0.006 RESID 417 (K): CB 33.049 33.049 32.807 0.242 RESID 417 (K): H 8.068 8.068 8.496 -0.428 RESID 418 (S): N 116.367 116.367 118.640 -2.273 RESID 418 (S): HA 4.470 4.470 4.459 0.011 RESID 418 (S): C 173.638 173.638 173.564 0.074 RESID 418 (S): CA 58.544 58.544 58.884 -0.340 RESID 418 (S): CB 64.604 64.604 62.514 2.090 RESID 418 (S): H 8.139 8.139 8.275 -0.136 RESID 419 (S): N 116.861 116.861 118.147 -1.286 RESID 419 (S): HA 4.698 4.698 4.325 0.372 RESID 419 (S): C 174.344 174.344 173.032 1.312 RESID 419 (S): CA 58.456 58.456 57.307 1.149 RESID 419 (S): CB 65.442 65.442 65.608 -0.166 RESID 419 (S): H 8.096 8.096 8.056 0.040 RESID 420 (W): N 121.956 121.956 121.153 0.803 RESID 420 (W): HA 4.731 4.731 5.033 -0.302 RESID 420 (W): C 175.034 175.034 173.939 1.095 RESID 420 (W): CA 57.007 57.007 56.368 0.639 RESID 420 (W): CB 32.803 32.803 31.944 0.859 RESID 420 (W): H 8.526 8.526 8.165 0.361 RESID 421 (W): HA 5.300 5.300 5.209 0.091 RESID 421 (W): CA 57.081 57.081 56.309 0.772 RESID 421 (W): CB 31.509 31.509 32.602 -1.093 RESID 422 (V): N 112.446 112.446 114.134 -1.688 RESID 422 (V): HA 5.206 5.206 4.267 0.939 RESID 422 (V): C 176.095 176.095 174.356 1.739 RESID 422 (V): CA 59.302 59.302 59.152 0.150 RESID 422 (V): CB 37.335 37.335 35.624 1.711 RESID 422 (V): H 8.947 8.947 9.384 -0.437 RESID 423 (I): N 121.997 121.997 120.919 1.078 RESID 423 (I): HA 4.552 4.552 4.473 0.079 RESID 423 (I): C 175.733 175.733 175.793 -0.060 RESID 423 (I): CA 61.023 61.023 61.561 -0.538 RESID 423 (I): CB 38.977 38.977 38.945 0.032 RESID 423 (I): H 8.792 8.792 8.154 0.638 RESID 424 (N): N 126.653 126.653 125.924 0.729 RESID 424 (N): HA 4.761 4.761 4.808 -0.047 RESID 424 (N): C 174.915 174.915 175.509 -0.594 RESID 424 (N): CA 50.931 50.931 51.470 -0.539 RESID 424 (N): CB 39.277 39.277 39.555 -0.278 RESID 424 (N): H 8.744 8.744 8.824 -0.080 RESID 425 (P): HA 4.363 4.363 4.393 -0.030 RESID 425 (P): C 176.912 176.912 177.389 -0.477 RESID 425 (P): CA 64.066 64.066 65.032 -0.966 RESID 425 (P): CB 32.750 32.750 31.746 1.004 RESID 426 (D): N 118.148 118.148 118.274 -0.126 RESID 426 (D): HA 4.623 4.623 4.655 -0.032 RESID 426 (D): C 175.814 175.814 176.337 -0.523 RESID 426 (D): CA 54.511 54.511 55.702 -1.191 RESID 426 (D): CB 41.552 41.552 40.932 0.620 RESID 426 (D): H 7.864 7.864 8.320 -0.456 RESID 427 (A): N 123.416 123.416 121.373 2.043 RESID 427 (A): HA 4.239 4.239 4.596 -0.357 RESID 427 (A): C 177.400 177.400 175.519 1.881 RESID 427 (A): CA 52.581 52.581 51.986 0.595 RESID 427 (A): CB 19.398 19.398 20.194 -0.796 RESID 427 (A): H 7.550 7.550 7.986 -0.436 RESID 428 (K): N 121.997 121.997 119.322 2.675 RESID 428 (K): HA 4.580 4.580 5.056 -0.476 RESID 428 (K): C 174.607 174.607 173.923 0.684 RESID 428 (K): CA 54.491 54.491 52.755 1.736 RESID 428 (K): CB 32.803 32.803 31.980 0.824 RESID 428 (K): H 8.124 8.124 7.404 0.720 RESID 429 (P): HA 4.426 4.426 4.434 -0.008 RESID 429 (P): C 177.695 177.695 177.176 0.519 RESID 429 (P): CA 63.719 63.719 62.405 1.314 RESID 429 (P): CB 32.391 32.391 31.936 0.455 RESID 430 (G): N 109.390 109.390 107.766 1.624 RESID 430 (G): C 174.142 174.142 174.033 0.109 RESID 430 (G): CA 45.426 45.426 44.771 0.655 RESID 430 (G): H 8.477 8.477 8.705 -0.228 RESID 431 (R): N 120.364 120.364 123.419 -3.055 RESID 431 (R): HA 4.343 4.343 4.565 -0.222 RESID 431 (R): C 176.022 176.022 174.125 1.897 RESID 431 (R): CA 56.065 56.065 55.675 0.390 RESID 431 (R): CB 31.193 31.193 31.686 -0.493 RESID 431 (R): H 8.153 8.153 7.997 0.156 RESID 432 (N): N 121.167 121.167 124.931 -3.764 RESID 432 (N): HA 4.976 4.976 5.022 -0.046 RESID 432 (N): CA 51.578 51.578 51.562 0.015 RESID 432 (N): CB 39.277 39.277 38.921 0.356 RESID 432 (N): H 8.574 8.574 8.490 0.084 RESID 433 (P): HA 4.426 4.426 4.472 -0.046 RESID 433 (P): C 177.031 177.031 176.727 0.304 RESID 433 (P): CA 63.692 63.692 63.147 0.545 RESID 433 (P): CB 32.391 32.391 32.497 -0.106 RESID 434 (R): N 120.613 120.613 121.486 -0.873 RESID 434 (R): HA 4.339 4.339 4.085 0.254 RESID 434 (R): C 176.513 176.513 176.723 -0.210 RESID 434 (R): CA 56.562 56.562 57.760 -1.198 RESID 434 (R): CB 30.954 30.954 30.364 0.590 RESID 434 (R): H 8.327 8.327 8.536 -0.209 RESID 435 (R): N 122.190 122.190 118.884 3.306 RESID 435 (R): HA 4.344 4.344 4.517 -0.173 RESID 435 (R): C 176.266 176.266 175.182 1.084 RESID 435 (R): CA 56.351 56.351 54.917 1.434 RESID 435 (R): CB 31.119 31.119 30.778 0.341 RESID 435 (R): H 8.243 8.243 7.826 0.417 RESID 436 (Q): N 122.119 122.119 123.918 -1.799 RESID 436 (Q): HA 4.342 4.342 4.337 0.005 RESID 436 (Q): C 176.022 176.022 175.533 0.489 RESID 436 (Q): CA 56.039 56.039 56.111 -0.072 RESID 436 (Q): CB 29.816 29.816 28.605 1.211 RESID 436 (Q): H 8.431 8.431 8.657 -0.226 RESID 437 (R): N 122.860 122.860 125.059 -2.199 RESID 437 (R): HA 4.338 4.338 4.204 0.134 RESID 437 (R): C 176.402 176.402 176.564 -0.162 RESID 437 (R): CA 56.629 56.629 57.852 -1.223 RESID 437 (R): CB 31.074 31.074 30.716 0.358 RESID 437 (R): H 8.480 8.480 8.415 0.065 RESID 438 (S): N 117.240 117.240 114.450 2.790 RESID 438 (S): HA 4.467 4.467 4.514 -0.047 RESID 438 (S): C 174.389 174.389 173.769 0.620 RESID 438 (S): CA 58.522 58.522 57.386 1.135 RESID 438 (S): CB 64.364 64.364 62.404 1.960 RESID 438 (S): H 8.390 8.390 8.139 0.251 RESID 439 (A): N 126.108 126.108 127.166 -1.058 RESID 439 (A): HA 4.399 4.399 4.585 -0.186 RESID 439 (A): C 177.887 177.887 176.920 0.967 RESID 439 (A): CA 52.984 52.984 52.095 0.889 RESID 439 (A): CB 19.757 19.757 20.095 -0.338 RESID 439 (A): H 8.446 8.446 8.106 0.340 RESID 440 (T): N 112.958 112.958 114.704 -1.746 RESID 440 (T): HA 4.339 4.339 4.078 0.261 RESID 440 (T): C 174.432 174.432 173.439 0.993 RESID 440 (T): CA 61.989 61.989 62.671 -0.682 RESID 440 (T): CB 70.292 70.292 67.798 2.494 RESID 440 (T): H 8.090 8.090 8.179 -0.089 RESID 441 (L): N 124.863 124.863 126.563 -1.700 RESID 441 (L): HA 4.397 4.397 4.427 -0.030 RESID 441 (L): C 176.342 176.342 176.385 -0.043 RESID 441 (L): CA 55.503 55.503 55.333 0.170 RESID 441 (L): CB 42.630 42.630 41.577 1.053 RESID 441 (L): H 8.232 8.232 8.430 -0.198 N HA C CA CB H RESID 344 (W): 5.369 -0.025 -0.572 -0.115 -1.139 1.939 RESID 345 (G): 4.625 ----- -0.335 -0.724 ----- -0.283 RESID 346 (A): -0.740 -0.606 1.652 1.364 0.400 0.120 RESID 347 (E): -2.413 -0.106 -0.004 1.474 0.889 0.271 RESID 348 (S): 0.198 -0.212 0.175 -0.312 1.349 -0.005 RESID 349 (Y): -5.420 -0.433 1.259 1.770 2.341 -0.424 RESID 350 (S): -2.817 -0.527 0.436 0.744 0.339 -0.305 RESID 351 (D): 0.130 -0.109 1.242 0.172 0.332 -0.273 RESID 352 (L): 1.448 -0.046 -1.119 0.680 1.594 0.155 RESID 353 (I): -0.527 -0.226 -0.310 0.338 0.529 -0.299 RESID 354 (A): -2.376 -0.076 -0.321 0.532 -0.223 -0.075 RESID 355 (K): -0.311 -0.223 -0.178 1.359 0.815 0.033 RESID 356 (A): 1.455 -0.686 2.386 0.294 -0.234 0.065 RESID 357 (L): -0.609 -0.104 0.568 1.642 0.744 -0.150 RESID 358 (K): -1.264 -0.017 -2.385 -0.897 0.524 -0.458 RESID 359 (S): 1.462 0.018 -0.844 -0.686 0.532 -0.262 RESID 360 (T): -2.821 0.258 2.497 -1.186 3.787 -0.439 RESID 361 (F): -1.920 0.249 1.424 0.162 -0.454 1.099 RESID 362 (D): -0.111 -0.146 1.240 -1.791 0.027 -0.004 RESID 363 (G): 1.513 ----- 0.212 1.484 ----- -0.424 RESID 364 (R): -3.337 1.240 2.029 -1.369 2.508 -0.378 RESID 365 (M): -1.932 0.273 2.374 2.744 3.355 0.921 RESID 366 (R): -0.378 0.319 1.615 -0.733 0.516 -0.401 RESID 367 (L): -0.949 -0.373 0.113 1.335 -0.145 1.101 RESID 368 (N): -5.210 -0.424 0.384 -0.029 0.066 -0.265 RESID 369 (E): -2.419 0.160 0.893 -0.399 0.437 -0.936 RESID 370 (I): 3.814 0.113 0.536 0.720 0.496 -0.341 RESID 371 (Y): -0.570 0.209 -0.624 -2.386 -0.325 0.483 RESID 372 (N): -2.425 -0.041 0.130 -0.115 0.501 -0.578 RESID 373 (W): 0.516 -0.267 1.727 1.149 0.453 0.123 RESID 374 (F): 3.958 -0.390 -1.092 0.376 1.710 0.346 RESID 375 (A): -5.403 -0.494 0.030 -0.194 0.645 -0.885 RESID 376 (S): -3.569 -0.001 -0.603 -0.958 1.298 -0.331 RESID 377 (N): -2.739 0.002 -0.881 0.412 1.200 -0.598 RESID 378 (V): 0.106 0.115 -0.103 0.026 0.251 -0.283 RESID 379 (P): ----- 0.007 -0.401 0.920 0.312 ----- RESID 380 (Y): -1.091 -0.255 0.363 1.321 2.380 0.407 RESID 381 (F): -1.736 -0.353 0.053 1.625 -0.864 -0.378 RESID 382 (G): -0.504 ----- 0.050 1.218 ----- 0.121 RESID 383 (N): -0.251 0.280 0.301 -0.215 1.046 0.050 RESID 384 (R): 2.038 -0.017 0.291 -0.660 0.999 -0.058 RESID 385 (T): -4.064 0.035 1.825 0.999 0.921 -0.474 RESID 386 (S): 2.945 ----- 0.019 1.460 -0.063 0.334 RESID 387 (Q): ----- -0.127 0.079 0.615 -0.524 ----- RESID 388 (E): -1.185 -0.022 0.041 0.890 0.686 0.163 RESID 389 (Q): -1.974 0.104 -0.612 -0.831 1.118 -0.692 RESID 390 (S): 0.000 -0.536 -1.090 -1.204 1.533 -0.218 RESID 391 (A): -0.680 -0.032 1.212 0.418 0.173 -0.820 RESID 392 (G): -0.992 ----- 1.097 0.910 ----- -0.226 RESID 393 (W): 2.360 -0.029 1.345 2.309 1.839 0.614 RESID 394 (K): 2.514 0.019 0.478 0.650 0.281 -0.067 RESID 395 (N): 0.340 -0.234 0.409 0.755 0.958 -0.585 RESID 396 (S): 0.442 -0.197 1.276 1.017 -0.691 0.424 RESID 397 (I): 2.935 -0.602 -1.338 1.501 0.504 -0.209 RESID 398 (R): -0.224 -0.303 0.505 2.121 1.131 -0.913 RESID 399 (H): -2.228 0.048 0.587 -0.372 0.487 0.180 RESID 400 (N): 0.161 -0.214 -0.626 2.127 2.543 0.064 RESID 401 (L): 1.398 -0.167 -0.750 0.127 -0.657 -0.352 RESID 402 (S): -1.397 0.077 0.658 0.908 0.884 -0.505 RESID 403 (L): -0.810 0.029 0.545 0.574 0.951 0.163 RESID 404 (H): ----- 0.114 ----- ----- 0.133 ----- RESID 405 (S): ----- 0.068 -0.951 0.724 0.297 ----- RESID 406 (R): 0.427 -0.110 -0.623 0.256 0.764 -0.486 RESID 407 (F): -0.184 0.846 0.357 -1.348 2.613 0.839 RESID 408 (M): 2.686 -0.155 ----- 0.801 0.438 0.216 RESID 409 (R): 3.342 -0.435 ----- -1.171 0.241 -0.307 RESID 410 (I): 1.610 -0.041 ----- -0.737 -0.563 0.885 RESID 411 (Q): -2.809 0.250 0.804 -0.463 1.914 0.019 RESID 412 (N): -1.802 -0.133 0.754 0.510 -1.292 0.099 RESID 413 (E): -2.252 -0.081 1.309 1.277 1.251 -0.069 RESID 414 (G): -2.591 ----- 1.368 0.036 ----- 0.683 RESID 415 (A): -1.342 -0.293 0.631 1.304 -0.932 -0.020 RESID 416 (G): 1.090 ----- 0.098 0.954 ----- 0.154 RESID 417 (K): -2.598 -0.017 -0.273 0.006 0.242 -0.428 RESID 418 (S): -2.273 0.011 0.074 -0.340 2.090 -0.136 RESID 419 (S): -1.286 0.372 1.312 1.149 -0.166 0.040 RESID 420 (W): 0.803 -0.302 1.095 0.639 0.859 0.361 RESID 421 (W): ----- 0.091 ----- 0.772 -1.093 ----- RESID 422 (V): -1.688 0.939 1.739 0.150 1.711 -0.437 RESID 423 (I): 1.078 0.079 -0.060 -0.538 0.032 0.638 RESID 424 (N): 0.729 -0.047 -0.594 -0.539 -0.278 -0.080 RESID 425 (P): ----- -0.030 -0.477 -0.966 1.004 ----- RESID 426 (D): -0.126 -0.032 -0.523 -1.191 0.620 -0.456 RESID 427 (A): 2.043 -0.357 1.881 0.595 -0.796 -0.436 RESID 428 (K): 2.675 -0.476 0.684 1.736 0.824 0.720 RESID 429 (P): ----- -0.008 0.519 1.314 0.455 ----- RESID 430 (G): 1.624 ----- 0.109 0.655 ----- -0.228 RESID 431 (R): -3.055 -0.222 1.897 0.390 -0.493 0.156 RESID 432 (N): -3.764 -0.046 ----- 0.015 0.356 0.084 RESID 433 (P): ----- -0.046 0.304 0.545 -0.106 ----- RESID 434 (R): -0.873 0.254 -0.210 -1.198 0.590 -0.209 RESID 435 (R): 3.306 -0.173 1.084 1.434 0.341 0.417 RESID 436 (Q): -1.799 0.005 0.489 -0.072 1.211 -0.226 RESID 437 (R): -2.199 0.134 -0.162 -1.223 0.358 0.065 RESID 438 (S): 2.790 -0.047 0.620 1.135 1.960 0.251 RESID 439 (A): -1.058 -0.186 0.967 0.889 -0.338 0.340 RESID 440 (T): -1.746 0.261 0.993 -0.682 2.494 -0.089 RESID 441 (L): -1.700 -0.030 -0.043 0.170 1.053 -0.198 DATA CS_STAT_INFO N RMS: 2.276 ppm Count: 90 Average Difference: 0.429 +/- 2.248 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 91 Average Difference: 0.055 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 93 Average Difference: -0.356 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 98 Average Difference: -0.351 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 92 Average Difference: -0.642 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 90 Average Difference: 0.028 +/- 0.482 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 3.981 0.060 RESID 343 (P): C 174.172 174.172 176.317 -2.145 RESID 343 (P): CA 65.174 65.174 64.338 0.836 RESID 343 (P): CB 32.480 32.480 32.107 0.373 RESID 344 (W): N 122.425 122.425 116.666 5.759 RESID 344 (W): HA 4.372 4.372 4.144 0.228 RESID 344 (W): C 174.887 174.887 176.084 -1.197 RESID 344 (W): CA 56.991 56.991 57.656 -0.665 RESID 344 (W): CB 28.513 28.513 29.385 -0.872 RESID 344 (W): H 9.033 9.033 7.137 1.896 RESID 345 (G): N 111.841 111.841 107.268 4.573 RESID 345 (G): C 172.529 172.529 172.994 -0.465 RESID 345 (G): CA 44.033 44.033 44.956 -0.923 RESID 345 (G): H 6.908 6.908 6.952 -0.044 RESID 346 (A): N 121.121 121.121 122.175 -1.054 RESID 346 (A): HA 4.039 4.039 4.611 -0.572 RESID 346 (A): C 179.149 179.149 177.620 1.529 RESID 346 (A): CA 53.734 53.734 52.388 1.346 RESID 346 (A): CB 19.817 19.817 19.377 0.441 RESID 346 (A): H 8.381 8.381 8.224 0.157 RESID 347 (E): N 117.999 117.999 120.077 -2.078 RESID 347 (E): HA 4.317 4.317 4.399 -0.082 RESID 347 (E): C 176.616 176.616 176.491 0.125 RESID 347 (E): CA 58.317 58.317 56.752 1.565 RESID 347 (E): CB 31.133 31.133 30.270 0.863 RESID 347 (E): H 8.740 8.740 8.583 0.157 RESID 348 (S): N 118.274 118.274 116.839 1.435 RESID 348 (S): HA 4.779 4.779 4.936 -0.157 RESID 348 (S): C 175.933 175.933 175.696 0.237 RESID 348 (S): CA 57.600 57.600 58.016 -0.416 RESID 348 (S): CB 66.145 66.145 64.803 1.342 RESID 348 (S): H 9.103 9.103 8.426 0.677 RESID 349 (Y): N 118.026 118.026 123.269 -5.243 RESID 349 (Y): HA 4.141 4.141 4.547 -0.406 RESID 349 (Y): C 179.191 179.191 178.002 1.189 RESID 349 (Y): CA 65.365 65.365 63.457 1.908 RESID 349 (Y): CB 40.294 40.294 38.045 2.248 RESID 349 (Y): H 9.172 9.172 9.589 -0.417 RESID 350 (S): N 112.002 112.002 114.970 -2.968 RESID 350 (S): HA 3.925 3.925 4.245 -0.320 RESID 350 (S): C 177.172 177.172 176.711 0.461 RESID 350 (S): CA 63.141 63.141 61.670 1.471 RESID 350 (S): CB 62.908 62.908 62.654 0.254 RESID 350 (S): H 8.542 8.542 8.873 -0.331 RESID 351 (D): N 122.398 122.398 122.610 -0.212 RESID 351 (D): HA 4.390 4.390 4.501 -0.111 RESID 351 (D): C 179.798 179.798 178.458 1.340 RESID 351 (D): CA 57.647 57.647 57.365 0.282 RESID 351 (D): CB 40.893 40.893 40.573 0.320 RESID 351 (D): H 8.115 8.115 8.335 -0.220 RESID 352 (L): N 121.671 121.671 120.284 1.387 RESID 352 (L): HA 3.855 3.855 3.879 -0.024 RESID 352 (L): C 177.708 177.708 178.927 -1.219 RESID 352 (L): CA 57.995 57.995 57.391 0.604 RESID 352 (L): CB 43.408 43.408 41.814 1.594 RESID 352 (L): H 8.079 8.079 7.840 0.239 RESID 353 (I): N 119.449 119.449 119.792 -0.343 RESID 353 (I): HA 3.314 3.314 3.648 -0.334 RESID 353 (I): C 177.400 177.400 177.655 -0.255 RESID 353 (I): CA 66.196 66.196 65.755 0.441 RESID 353 (I): CB 38.139 38.139 37.593 0.546 RESID 353 (I): H 8.636 8.636 8.938 -0.302 RESID 354 (A): N 119.386 119.386 122.101 -2.715 RESID 354 (A): HA 4.019 4.019 4.099 -0.080 RESID 354 (A): C 179.081 179.081 179.361 -0.280 RESID 354 (A): CA 56.039 56.039 55.522 0.517 RESID 354 (A): CB 17.961 17.961 18.132 -0.171 RESID 354 (A): H 8.071 8.071 8.318 -0.247 RESID 355 (K): N 118.475 118.475 118.526 -0.051 RESID 355 (K): HA 3.622 3.622 3.782 -0.160 RESID 355 (K): C 178.484 178.484 178.479 0.005 RESID 355 (K): CA 60.220 60.220 58.745 1.475 RESID 355 (K): CB 33.049 33.049 32.175 0.874 RESID 355 (K): H 7.467 7.467 7.451 0.016 RESID 356 (A): N 123.300 123.300 121.784 1.516 RESID 356 (A): HA 1.794 1.794 2.320 -0.526 RESID 356 (A): C 181.060 181.060 178.692 2.368 RESID 356 (A): CA 54.431 54.431 54.116 0.315 RESID 356 (A): CB 17.520 17.520 17.861 -0.341 RESID 356 (A): H 7.394 7.394 7.108 0.286 RESID 357 (L): N 119.048 119.048 120.275 -1.227 RESID 357 (L): HA 3.763 3.763 3.927 -0.164 RESID 357 (L): C 179.849 179.849 179.206 0.643 RESID 357 (L): CA 58.933 58.933 57.419 1.514 RESID 357 (L): CB 41.432 41.432 40.741 0.691 RESID 357 (L): H 8.157 8.157 8.394 -0.237 RESID 358 (K): N 117.047 117.047 119.238 -2.191 RESID 358 (K): HA 4.202 4.202 4.149 0.053 RESID 358 (K): C 177.102 177.102 179.102 -2.000 RESID 358 (K): CA 57.995 57.995 59.386 -1.391 RESID 358 (K): CB 32.451 32.451 32.033 0.418 RESID 358 (K): H 8.030 8.030 8.385 -0.355 RESID 359 (S): N 114.984 114.984 113.826 1.158 RESID 359 (S): HA 4.404 4.404 4.395 0.009 RESID 359 (S): C 174.525 174.525 175.470 -0.945 RESID 359 (S): CA 60.318 60.318 60.828 -0.510 RESID 359 (S): CB 64.125 64.125 63.276 0.849 RESID 359 (S): H 7.677 7.677 7.848 -0.171 RESID 360 (T): N 112.795 112.795 115.442 -2.647 RESID 360 (T): HA 4.799 4.799 4.546 0.253 RESID 360 (T): C 175.953 175.953 173.674 2.279 RESID 360 (T): CA 60.587 60.587 61.731 -1.144 RESID 360 (T): CB 72.208 72.208 68.008 4.200 RESID 360 (T): H 7.314 7.314 7.741 -0.427 RESID 361 (F): N 121.665 121.665 123.251 -1.586 RESID 361 (F): HA 4.439 4.439 4.328 0.111 RESID 361 (F): C 176.895 176.895 175.193 1.702 RESID 361 (F): CA 60.533 60.533 60.368 0.165 RESID 361 (F): CB 38.977 38.977 39.285 -0.307 RESID 361 (F): H 8.885 8.885 7.741 1.144 RESID 362 (D): N 115.767 115.767 117.752 -1.985 RESID 362 (D): HA 4.477 4.477 4.610 -0.133 RESID 362 (D): C 177.384 177.384 176.121 1.263 RESID 362 (D): CA 52.796 52.796 54.584 -1.788 RESID 362 (D): CB 40.833 40.833 41.381 -0.548 RESID 362 (D): H 8.132 8.132 8.198 -0.066 RESID 363 (G): N 110.670 110.670 109.553 1.117 RESID 363 (G): C 173.237 173.237 172.904 0.333 RESID 363 (G): CA 46.605 46.605 45.143 1.462 RESID 363 (G): H 7.823 7.823 8.395 -0.572 RESID 364 (R): N 114.890 114.890 119.070 -4.180 RESID 364 (R): HA 5.625 5.625 4.381 1.244 RESID 364 (R): C 175.916 175.916 174.506 1.410 RESID 364 (R): CA 53.868 53.868 55.518 -1.650 RESID 364 (R): CB 34.307 34.307 31.919 2.388 RESID 364 (R): H 7.269 7.269 7.841 -0.572 RESID 365 (M): N 118.995 118.995 121.083 -2.088 RESID 365 (M): HA 5.059 5.059 4.627 0.432 RESID 365 (M): C 176.445 176.445 174.099 2.346 RESID 365 (M): CA 56.977 56.977 54.435 2.542 RESID 365 (M): CB 40.577 40.577 36.992 3.584 RESID 365 (M): H 8.714 8.714 7.995 0.719 RESID 366 (R): N 121.877 121.877 123.196 -1.319 RESID 366 (R): HA 4.769 4.769 4.597 0.172 RESID 366 (R): C 178.544 178.544 177.179 1.365 RESID 366 (R): CA 55.396 55.396 56.260 -0.864 RESID 366 (R): CB 31.672 31.672 30.988 0.684 RESID 366 (R): H 9.010 9.010 8.849 0.161 RESID 367 (L): N 123.889 123.889 124.525 -0.636 RESID 367 (L): HA 3.578 3.578 4.047 -0.469 RESID 367 (L): C 177.691 177.691 177.808 -0.117 RESID 367 (L): CA 59.229 59.229 58.032 1.196 RESID 367 (L): CB 41.867 41.867 42.060 -0.193 RESID 367 (L): H 9.188 9.188 8.933 0.255 RESID 368 (N): N 112.003 112.003 116.319 -4.316 RESID 368 (N): HA 4.139 4.139 4.679 -0.540 RESID 368 (N): C 177.997 177.997 177.762 0.235 RESID 368 (N): CA 56.656 56.656 56.129 0.527 RESID 368 (N): CB 38.019 38.019 37.975 0.044 RESID 368 (N): H 8.495 8.495 8.731 -0.236 RESID 369 (E): N 118.127 118.127 121.133 -3.006 RESID 369 (E): HA 4.217 4.217 4.218 -0.001 RESID 369 (E): C 179.542 179.542 179.047 0.495 RESID 369 (E): CA 59.243 59.243 59.006 0.237 RESID 369 (E): CB 29.696 29.696 29.604 0.092 RESID 369 (E): H 7.138 7.138 7.457 -0.319 RESID 370 (I): N 124.298 124.298 120.941 3.357 RESID 370 (I): HA 3.856 3.856 3.817 0.039 RESID 370 (I): C 179.098 179.098 178.414 0.684 RESID 370 (I): CA 66.383 66.383 65.721 0.663 RESID 370 (I): CB 38.318 38.318 37.923 0.395 RESID 370 (I): H 7.828 7.828 8.256 -0.428 RESID 371 (Y): N 117.604 117.604 118.229 -0.625 RESID 371 (Y): HA 4.594 4.594 4.401 0.193 RESID 371 (Y): C 178.123 178.123 178.680 -0.557 RESID 371 (Y): CA 58.344 58.344 60.920 -2.576 RESID 371 (Y): CB 36.882 36.882 37.181 -0.299 RESID 371 (Y): H 7.977 7.977 7.542 0.435 RESID 372 (N): N 115.807 115.807 118.316 -2.509 RESID 372 (N): HA 4.621 4.621 4.593 0.028 RESID 372 (N): C 177.792 177.792 177.533 0.259 RESID 372 (N): CA 56.306 56.306 56.199 0.107 RESID 372 (N): CB 38.618 38.618 37.957 0.661 RESID 372 (N): H 8.144 8.144 8.255 -0.111 RESID 373 (W): N 124.052 124.052 123.148 0.904 RESID 373 (W): HA 4.005 4.005 4.296 -0.291 RESID 373 (W): C 180.002 180.002 178.375 1.627 RESID 373 (W): CA 63.283 63.283 61.939 1.344 RESID 373 (W): CB 29.816 29.816 29.437 0.379 RESID 373 (W): H 8.656 8.656 8.213 0.443 RESID 374 (F): N 121.997 121.997 117.938 4.059 RESID 374 (F): HA 3.716 3.716 4.104 -0.388 RESID 374 (F): C 177.068 177.068 178.205 -1.137 RESID 374 (F): CA 62.874 62.874 62.408 0.466 RESID 374 (F): CB 40.175 40.175 38.448 1.727 RESID 374 (F): H 8.792 8.792 8.498 0.294 RESID 375 (A): N 116.174 116.174 121.160 -4.986 RESID 375 (A): HA 3.653 3.653 4.107 -0.454 RESID 375 (A): C 178.979 178.979 178.886 0.093 RESID 375 (A): CA 54.699 54.699 54.787 -0.088 RESID 375 (A): CB 19.338 19.338 18.730 0.608 RESID 375 (A): H 7.781 7.781 8.370 -0.589 RESID 376 (S): N 109.577 109.577 112.563 -2.986 RESID 376 (S): HA 4.247 4.247 4.270 -0.023 RESID 376 (S): C 175.310 175.310 176.035 -0.725 RESID 376 (S): CA 60.568 60.568 60.593 -0.025 RESID 376 (S): CB 64.694 64.694 63.425 1.269 RESID 376 (S): H 7.909 7.909 8.041 -0.132 RESID 377 (N): N 114.898 114.898 117.295 -2.397 RESID 377 (N): HA 4.476 4.476 4.531 -0.055 RESID 377 (N): C 174.184 174.184 175.284 -1.100 RESID 377 (N): CA 54.752 54.752 54.027 0.725 RESID 377 (N): CB 40.661 40.661 39.573 1.088 RESID 377 (N): H 7.405 7.405 8.011 -0.606 RESID 378 (V): N 121.731 121.731 120.461 1.270 RESID 378 (V): HA 4.640 4.640 4.530 0.110 RESID 378 (V): C 174.265 174.265 173.930 0.335 RESID 378 (V): CA 59.347 59.347 58.814 0.533 RESID 378 (V): CB 33.127 33.127 33.865 -0.738 RESID 378 (V): H 7.633 7.633 7.846 -0.213 RESID 379 (P): HA 4.154 4.154 4.195 -0.041 RESID 379 (P): C 177.422 177.422 178.065 -0.643 RESID 379 (P): CA 66.261 66.261 65.377 0.884 RESID 379 (P): CB 32.322 32.322 31.981 0.341 RESID 380 (Y): N 116.348 116.348 117.539 -1.191 RESID 380 (Y): HA 3.864 3.864 4.128 -0.264 RESID 380 (Y): C 177.491 177.491 176.883 0.608 RESID 380 (Y): CA 62.069 62.069 60.891 1.178 RESID 380 (Y): CB 40.234 40.234 37.980 2.254 RESID 380 (Y): H 8.530 8.530 8.060 0.470 RESID 381 (F): N 115.378 115.378 116.818 -1.440 RESID 381 (F): HA 3.678 3.678 4.033 -0.355 RESID 381 (F): C 178.253 178.253 177.663 0.590 RESID 381 (F): CA 60.595 60.595 58.885 1.710 RESID 381 (F): CB 37.421 37.421 38.408 -0.987 RESID 381 (F): H 7.065 7.065 7.511 -0.446 RESID 382 (G): N 107.322 107.322 106.263 1.059 RESID 382 (G): C 175.114 175.114 175.229 -0.115 RESID 382 (G): CA 47.972 47.972 46.833 1.139 RESID 382 (G): H 8.176 8.176 8.365 -0.189 RESID 383 (N): N 116.030 116.030 116.796 -0.766 RESID 383 (N): HA 4.921 4.921 4.657 0.264 RESID 383 (N): C 175.370 175.370 175.916 -0.546 RESID 383 (N): CA 53.439 53.439 53.395 0.044 RESID 383 (N): CB 39.695 39.695 39.196 0.499 RESID 383 (N): H 7.458 7.458 7.296 0.162 RESID 384 (R): N 123.074 123.074 119.631 3.443 RESID 384 (R): HA 4.751 4.751 4.731 0.020 RESID 384 (R): C 176.031 176.031 175.867 0.164 RESID 384 (R): CA 55.074 55.074 55.480 -0.406 RESID 384 (R): CB 31.074 31.074 30.595 0.479 RESID 384 (R): H 7.876 7.876 7.737 0.139 RESID 385 (T): N 108.028 108.028 114.198 -6.170 RESID 385 (T): HA 4.590 4.590 4.554 0.036 RESID 385 (T): C 176.794 176.794 174.268 2.526 RESID 385 (T): CA 62.846 62.846 62.742 0.104 RESID 385 (T): CB 70.771 70.771 69.265 1.506 RESID 385 (T): H 7.778 7.778 8.322 -0.544 RESID 386 (S): N 119.570 119.570 116.159 3.411 RESID 386 (S): C 175.890 175.890 175.431 0.459 RESID 386 (S): CA 58.671 58.671 56.917 1.754 RESID 386 (S): CB 64.604 64.604 64.750 -0.146 RESID 386 (S): H 8.386 8.386 7.649 0.737 RESID 387 (Q): HA 3.872 3.872 3.906 -0.034 RESID 387 (Q): C 178.290 178.290 178.034 0.256 RESID 387 (Q): CA 60.266 60.266 59.936 0.330 RESID 387 (Q): CB 28.349 28.349 28.741 -0.392 RESID 388 (E): N 116.821 116.821 118.254 -1.433 RESID 388 (E): HA 4.118 4.118 4.110 0.008 RESID 388 (E): C 179.055 179.055 178.952 0.103 RESID 388 (E): CA 59.576 59.576 58.720 0.856 RESID 388 (E): CB 29.802 29.802 29.217 0.585 RESID 388 (E): H 8.851 8.851 8.762 0.089 RESID 389 (Q): N 116.070 116.070 117.671 -1.601 RESID 389 (Q): HA 4.336 4.336 4.251 0.085 RESID 389 (Q): C 177.801 177.801 177.870 -0.069 RESID 389 (Q): CA 57.647 57.647 57.878 -0.231 RESID 389 (Q): CB 29.677 29.677 28.839 0.838 RESID 389 (Q): H 7.634 7.634 8.231 -0.597 RESID 390 (S): N 113.349 113.349 114.398 -1.049 RESID 390 (S): HA 4.217 4.217 4.783 -0.566 RESID 390 (S): C 174.713 174.713 175.083 -0.370 RESID 390 (S): CA 59.242 59.242 58.782 0.460 RESID 390 (S): CB 65.382 65.382 63.248 2.134 RESID 390 (S): H 8.232 8.232 8.044 0.188 RESID 391 (A): N 124.819 124.819 123.764 1.055 RESID 391 (A): HA 3.716 3.716 3.806 -0.090 RESID 391 (A): C 180.395 180.395 179.342 1.053 RESID 391 (A): CA 55.690 55.690 54.930 0.760 RESID 391 (A): CB 18.320 18.320 18.083 0.237 RESID 391 (A): H 7.064 7.064 7.877 -0.813 RESID 392 (G): N 104.842 104.842 106.271 -1.429 RESID 392 (G): C 176.871 176.871 175.402 1.469 RESID 392 (G): CA 47.597 47.597 46.633 0.964 RESID 392 (G): H 8.290 8.290 8.279 0.011 RESID 393 (W): N 122.918 122.918 120.174 2.744 RESID 393 (W): HA 4.754 4.754 4.741 0.013 RESID 393 (W): C 179.303 179.303 178.130 1.173 RESID 393 (W): CA 59.469 59.469 57.260 2.209 RESID 393 (W): CB 30.214 30.214 28.543 1.671 RESID 393 (W): H 8.078 8.078 7.363 0.715 RESID 394 (K): N 123.722 123.722 120.354 3.368 RESID 394 (K): HA 3.394 3.394 3.272 0.122 RESID 394 (K): C 179.354 179.354 178.700 0.654 RESID 394 (K): CA 60.863 60.863 59.996 0.867 RESID 394 (K): CB 31.732 31.732 31.152 0.580 RESID 394 (K): H 7.719 7.719 7.705 0.014 RESID 395 (N): N 118.036 118.036 116.924 1.112 RESID 395 (N): HA 4.255 4.255 4.439 -0.184 RESID 395 (N): C 178.194 178.194 177.645 0.549 RESID 395 (N): CA 56.763 56.763 55.877 0.886 RESID 395 (N): CB 38.798 38.798 38.051 0.747 RESID 395 (N): H 7.679 7.679 8.018 -0.339 RESID 396 (S): N 117.816 117.816 116.846 0.970 RESID 396 (S): HA 4.119 4.119 4.283 -0.164 RESID 396 (S): C 177.682 177.682 176.303 1.379 RESID 396 (S): CA 63.167 63.167 61.911 1.256 RESID 396 (S): CB 62.449 62.449 63.203 -0.754 RESID 396 (S): H 8.228 8.228 7.484 0.744 RESID 397 (I): N 125.811 125.811 123.005 2.806 RESID 397 (I): HA 3.253 3.253 3.747 -0.494 RESID 397 (I): C 176.616 176.616 177.736 -1.120 RESID 397 (I): CA 67.027 67.027 65.462 1.565 RESID 397 (I): CB 38.318 38.318 37.917 0.401 RESID 397 (I): H 8.036 8.036 7.940 0.096 RESID 398 (R): N 118.284 118.284 118.855 -0.571 RESID 398 (R): HA 3.642 3.642 3.854 -0.212 RESID 398 (R): C 179.268 179.268 178.275 0.993 RESID 398 (R): CA 60.890 60.890 58.835 2.055 RESID 398 (R): CB 30.236 30.236 29.459 0.777 RESID 398 (R): H 7.799 7.799 8.454 -0.655 RESID 399 (H): N 118.053 118.053 118.767 -0.714 RESID 399 (H): HA 4.320 4.320 4.187 0.133 RESID 399 (H): C 177.716 177.716 177.175 0.541 RESID 399 (H): CA 59.335 59.335 59.711 -0.376 RESID 399 (H): CB 30.475 30.475 30.027 0.448 RESID 399 (H): H 8.589 8.589 7.807 0.782 RESID 400 (N): N 117.586 117.586 117.384 0.202 RESID 400 (N): HA 4.237 4.237 4.321 -0.084 RESID 400 (N): C 177.187 177.187 178.288 -1.101 RESID 400 (N): CA 57.995 57.995 55.690 2.305 RESID 400 (N): CB 40.893 40.893 38.035 2.858 RESID 400 (N): H 7.942 7.942 7.687 0.255 RESID 401 (L): N 119.911 119.911 120.353 -0.442 RESID 401 (L): HA 3.774 3.774 3.809 -0.035 RESID 401 (L): C 176.779 176.779 177.899 -1.120 RESID 401 (L): CA 57.728 57.728 57.753 -0.025 RESID 401 (L): CB 40.896 40.896 41.489 -0.592 RESID 401 (L): H 7.932 7.932 7.993 -0.061 RESID 402 (S): N 109.619 109.619 110.316 -0.697 RESID 402 (S): HA 4.464 4.464 4.333 0.131 RESID 402 (S): C 175.363 175.363 175.154 0.209 RESID 402 (S): CA 60.319 60.319 59.205 1.114 RESID 402 (S): CB 64.724 64.724 63.414 1.310 RESID 402 (S): H 7.136 7.136 7.580 -0.444 RESID 403 (L): N 121.043 121.043 119.818 1.225 RESID 403 (L): HA 4.285 4.285 4.141 0.144 RESID 403 (L): C 177.566 177.566 176.943 0.623 RESID 403 (L): CA 56.110 56.110 55.173 0.937 RESID 403 (L): CB 43.809 43.809 42.617 1.192 RESID 403 (L): H 7.454 7.454 7.076 0.378 RESID 404 (H): HA 4.762 4.762 4.694 0.068 RESID 404 (H): CB 30.214 30.214 30.768 -0.554 RESID 405 (S): HA 4.437 4.437 4.351 0.086 RESID 405 (S): C 174.325 174.325 174.423 -0.098 RESID 405 (S): CA 59.944 59.944 59.816 0.128 RESID 405 (S): CB 63.285 63.285 63.014 0.271 RESID 406 (R): N 119.643 119.643 120.472 -0.829 RESID 406 (R): HA 3.985 3.985 4.366 -0.381 RESID 406 (R): C 175.091 175.091 174.280 0.811 RESID 406 (R): CA 57.995 57.995 56.582 1.413 RESID 406 (R): CB 31.313 31.313 30.399 0.914 RESID 406 (R): H 7.695 7.695 7.798 -0.103 RESID 407 (F): N 117.424 117.424 117.830 -0.406 RESID 407 (F): HA 5.638 5.638 5.298 0.340 RESID 407 (F): C 174.790 174.790 174.324 0.466 RESID 407 (F): CA 55.663 55.663 56.437 -0.774 RESID 407 (F): CB 42.091 42.091 42.073 0.018 RESID 407 (F): H 8.113 8.113 7.365 0.748 RESID 408 (M): N 120.470 120.470 121.257 -0.787 RESID 408 (M): HA 4.962 4.962 5.009 -0.047 RESID 408 (M): CA 54.491 54.491 53.243 1.248 RESID 408 (M): CB 37.012 37.012 36.362 0.650 RESID 408 (M): H 9.525 9.525 9.130 0.395 RESID 409 (R): N 124.783 124.783 122.866 1.917 RESID 409 (R): HA 4.233 4.233 4.733 -0.500 RESID 409 (R): CA 54.491 54.491 55.245 -0.754 RESID 409 (R): CB 31.509 31.509 31.582 -0.073 RESID 409 (R): H 8.207 8.207 8.597 -0.390 RESID 410 (I): N 125.761 125.761 123.146 2.615 RESID 410 (I): HA 4.219 4.219 4.154 0.065 RESID 410 (I): CA 59.994 59.994 59.673 0.321 RESID 410 (I): CB 39.601 39.601 40.019 -0.418 RESID 410 (I): H 8.898 8.898 7.682 1.216 RESID 411 (Q): N 124.638 124.638 127.753 -3.115 RESID 411 (Q): HA 4.492 4.492 4.249 0.243 RESID 411 (Q): C 175.363 175.363 174.927 0.436 RESID 411 (Q): CA 55.662 55.662 55.940 -0.278 RESID 411 (Q): CB 30.834 30.834 29.536 1.298 RESID 411 (Q): H 8.484 8.484 8.423 0.061 RESID 412 (N): N 121.426 121.426 123.805 -2.379 RESID 412 (N): HA 4.715 4.715 4.783 -0.068 RESID 412 (N): C 175.040 175.040 175.469 -0.429 RESID 412 (N): CA 53.359 53.359 52.965 0.395 RESID 412 (N): CB 39.636 39.636 39.541 0.095 RESID 412 (N): H 8.490 8.490 8.580 -0.090 RESID 413 (E): N 121.627 121.627 121.045 0.582 RESID 413 (E): HA 4.312 4.312 4.486 -0.174 RESID 413 (E): C 176.948 176.948 176.801 0.147 RESID 413 (E): CA 57.164 57.164 55.794 1.370 RESID 413 (E): CB 30.355 30.355 30.425 -0.070 RESID 413 (E): H 8.599 8.599 8.701 -0.102 RESID 414 (G): N 109.886 109.886 108.981 0.905 RESID 414 (G): C 174.022 174.022 173.724 0.298 RESID 414 (G): CA 45.346 45.346 44.477 0.869 RESID 414 (G): H 8.361 8.361 8.080 0.281 RESID 415 (A): N 123.964 123.964 122.377 1.587 RESID 415 (A): HA 4.305 4.305 4.277 0.028 RESID 415 (A): C 178.680 178.680 178.435 0.245 RESID 415 (A): CA 53.090 53.090 52.509 0.581 RESID 415 (A): CB 19.278 19.278 19.410 -0.132 RESID 415 (A): H 8.303 8.303 8.312 -0.009 RESID 416 (G): N 108.791 108.791 111.491 -2.700 RESID 416 (G): C 174.696 174.696 174.461 0.235 RESID 416 (G): CA 45.989 45.989 45.880 0.109 RESID 416 (G): H 8.490 8.490 8.490 -0.000 RESID 417 (K): N 119.953 119.953 122.132 -2.179 RESID 417 (K): HA 4.348 4.348 4.549 -0.201 RESID 417 (K): C 176.718 176.718 175.994 0.724 RESID 417 (K): CA 56.258 56.258 55.720 0.538 RESID 417 (K): CB 33.049 33.049 33.734 -0.685 RESID 417 (K): H 8.068 8.068 8.465 -0.397 RESID 418 (S): N 116.367 116.367 116.614 -0.247 RESID 418 (S): HA 4.470 4.470 4.331 0.139 RESID 418 (S): C 173.638 173.638 173.145 0.493 RESID 418 (S): CA 58.544 58.544 58.428 0.116 RESID 418 (S): CB 64.604 64.604 63.073 1.531 RESID 418 (S): H 8.139 8.139 8.274 -0.135 RESID 419 (S): N 116.861 116.861 117.179 -0.318 RESID 419 (S): HA 4.698 4.698 4.670 0.028 RESID 419 (S): C 174.344 174.344 173.217 1.127 RESID 419 (S): CA 58.456 58.456 57.941 0.515 RESID 419 (S): CB 65.442 65.442 63.934 1.508 RESID 419 (S): H 8.096 8.096 8.225 -0.129 RESID 420 (W): N 121.956 121.956 125.596 -3.640 RESID 420 (W): HA 4.731 4.731 5.267 -0.536 RESID 420 (W): C 175.034 175.034 174.118 0.916 RESID 420 (W): CA 57.007 57.007 55.433 1.574 RESID 420 (W): CB 32.803 32.803 31.728 1.075 RESID 420 (W): H 8.526 8.526 8.204 0.322 RESID 421 (W): HA 5.300 5.300 5.356 -0.056 RESID 421 (W): CA 57.081 57.081 55.944 1.137 RESID 421 (W): CB 31.509 31.509 32.550 -1.041 RESID 422 (V): N 112.446 112.446 114.219 -1.773 RESID 422 (V): HA 5.206 5.206 4.468 0.738 RESID 422 (V): C 176.095 176.095 174.462 1.633 RESID 422 (V): CA 59.302 59.302 59.373 -0.071 RESID 422 (V): CB 37.335 37.335 35.791 1.544 RESID 422 (V): H 8.947 8.947 9.028 -0.081 RESID 423 (I): N 121.997 121.997 122.225 -0.228 RESID 423 (I): HA 4.552 4.552 4.630 -0.078 RESID 423 (I): C 175.733 175.733 175.823 -0.090 RESID 423 (I): CA 61.023 61.023 61.501 -0.478 RESID 423 (I): CB 38.977 38.977 37.664 1.313 RESID 423 (I): H 8.792 8.792 8.558 0.234 RESID 424 (N): N 126.653 126.653 126.586 0.067 RESID 424 (N): HA 4.761 4.761 4.838 -0.077 RESID 424 (N): C 174.915 174.915 175.175 -0.260 RESID 424 (N): CA 50.931 50.931 51.126 -0.195 RESID 424 (N): CB 39.277 39.277 38.352 0.925 RESID 424 (N): H 8.744 8.744 8.036 0.708 RESID 425 (P): HA 4.363 4.363 4.243 0.120 RESID 425 (P): C 176.912 176.912 177.597 -0.685 RESID 425 (P): CA 64.066 64.066 64.901 -0.835 RESID 425 (P): CB 32.750 32.750 31.961 0.789 RESID 426 (D): N 118.148 118.148 116.782 1.366 RESID 426 (D): HA 4.623 4.623 4.437 0.186 RESID 426 (D): C 175.814 175.814 176.081 -0.267 RESID 426 (D): CA 54.511 54.511 55.928 -1.417 RESID 426 (D): CB 41.552 41.552 40.697 0.855 RESID 426 (D): H 7.864 7.864 8.612 -0.748 RESID 427 (A): N 123.416 123.416 120.751 2.665 RESID 427 (A): HA 4.239 4.239 4.501 -0.262 RESID 427 (A): C 177.400 177.400 175.941 1.459 RESID 427 (A): CA 52.581 52.581 51.435 1.146 RESID 427 (A): CB 19.398 19.398 20.361 -0.963 RESID 427 (A): H 7.550 7.550 7.436 0.114 RESID 428 (K): N 121.997 121.997 120.806 1.191 RESID 428 (K): HA 4.580 4.580 4.666 -0.086 RESID 428 (K): C 174.607 174.607 174.624 -0.017 RESID 428 (K): CA 54.491 54.491 52.952 1.539 RESID 428 (K): CB 32.803 32.803 31.708 1.095 RESID 428 (K): H 8.124 8.124 7.419 0.705 RESID 429 (P): HA 4.426 4.426 4.448 -0.022 RESID 429 (P): C 177.695 177.695 177.998 -0.303 RESID 429 (P): CA 63.719 63.719 62.514 1.205 RESID 429 (P): CB 32.391 32.391 32.467 -0.076 RESID 430 (G): N 109.390 109.390 108.410 0.980 RESID 430 (G): C 174.142 174.142 174.305 -0.163 RESID 430 (G): CA 45.426 45.426 45.478 -0.052 RESID 430 (G): H 8.477 8.477 8.774 -0.297 RESID 431 (R): N 120.364 120.364 120.277 0.087 RESID 431 (R): HA 4.343 4.343 4.608 -0.265 RESID 431 (R): C 176.022 176.022 175.270 0.752 RESID 431 (R): CA 56.065 56.065 56.010 0.055 RESID 431 (R): CB 31.193 31.193 31.042 0.151 RESID 431 (R): H 8.153 8.153 8.365 -0.212 RESID 432 (N): N 121.167 121.167 120.903 0.264 RESID 432 (N): HA 4.976 4.976 5.119 -0.143 RESID 432 (N): CA 51.578 51.578 50.978 0.600 RESID 432 (N): CB 39.277 39.277 39.096 0.180 RESID 432 (N): H 8.574 8.574 8.346 0.228 RESID 433 (P): HA 4.426 4.426 4.663 -0.237 RESID 433 (P): C 177.031 177.031 176.597 0.434 RESID 433 (P): CA 63.692 63.692 62.572 1.120 RESID 433 (P): CB 32.391 32.391 32.104 0.287 RESID 434 (R): N 120.613 120.613 126.898 -6.285 RESID 434 (R): HA 4.339 4.339 4.223 0.116 RESID 434 (R): C 176.513 176.513 175.928 0.585 RESID 434 (R): CA 56.562 56.562 56.206 0.356 RESID 434 (R): CB 30.954 30.954 30.710 0.244 RESID 434 (R): H 8.327 8.327 8.599 -0.272 RESID 435 (R): N 122.190 122.190 118.480 3.710 RESID 435 (R): HA 4.344 4.344 4.042 0.302 RESID 435 (R): C 176.266 176.266 174.430 1.836 RESID 435 (R): CA 56.351 56.351 56.058 0.293 RESID 435 (R): CB 31.119 31.119 30.165 0.955 RESID 435 (R): H 8.243 8.243 8.216 0.027 RESID 436 (Q): N 122.119 122.119 119.287 2.832 RESID 436 (Q): HA 4.342 4.342 4.105 0.237 RESID 436 (Q): C 176.022 176.022 174.395 1.627 RESID 436 (Q): CA 56.039 56.039 56.708 -0.669 RESID 436 (Q): CB 29.816 29.816 28.825 0.991 RESID 436 (Q): H 8.431 8.431 8.522 -0.091 RESID 437 (R): N 122.860 122.860 123.662 -0.802 RESID 437 (R): HA 4.338 4.338 4.583 -0.245 RESID 437 (R): C 176.402 176.402 174.765 1.637 RESID 437 (R): CA 56.629 56.629 55.261 1.368 RESID 437 (R): CB 31.074 31.074 31.133 -0.059 RESID 437 (R): H 8.480 8.480 8.357 0.123 RESID 438 (S): N 117.240 117.240 121.149 -3.909 RESID 438 (S): HA 4.467 4.467 4.593 -0.126 RESID 438 (S): C 174.389 174.389 173.914 0.475 RESID 438 (S): CA 58.522 58.522 58.172 0.350 RESID 438 (S): CB 64.364 64.364 62.616 1.748 RESID 438 (S): H 8.390 8.390 9.142 -0.752 RESID 439 (A): N 126.108 126.108 129.830 -3.722 RESID 439 (A): HA 4.399 4.399 4.485 -0.086 RESID 439 (A): C 177.887 177.887 176.018 1.869 RESID 439 (A): CA 52.984 52.984 52.225 0.759 RESID 439 (A): CB 19.757 19.757 19.603 0.154 RESID 439 (A): H 8.446 8.446 8.249 0.197 RESID 440 (T): N 112.958 112.958 117.238 -4.280 RESID 440 (T): HA 4.339 4.339 4.082 0.257 RESID 440 (T): C 174.432 174.432 175.111 -0.679 RESID 440 (T): CA 61.989 61.989 61.949 0.040 RESID 440 (T): CB 70.292 70.292 68.785 1.507 RESID 440 (T): H 8.090 8.090 8.087 0.003 RESID 441 (L): N 124.863 124.863 122.539 2.324 RESID 441 (L): HA 4.397 4.397 4.147 0.250 RESID 441 (L): C 176.342 176.342 177.178 -0.836 RESID 441 (L): CA 55.503 55.503 57.104 -1.601 RESID 441 (L): CB 42.630 42.630 41.929 0.701 RESID 441 (L): H 8.232 8.232 8.450 -0.218 N HA C CA CB H RESID 344 (W): 5.759 0.228 -1.197 -0.665 -0.872 1.896 RESID 345 (G): 4.573 ----- -0.465 -0.923 ----- -0.044 RESID 346 (A): -1.054 -0.572 1.529 1.346 0.441 0.157 RESID 347 (E): -2.078 -0.082 0.125 1.565 0.863 0.157 RESID 348 (S): 1.435 -0.157 0.237 -0.416 1.342 0.677 RESID 349 (Y): -5.243 -0.406 1.189 1.908 2.248 -0.417 RESID 350 (S): -2.968 -0.320 0.461 1.471 0.254 -0.331 RESID 351 (D): -0.212 -0.111 1.340 0.282 0.320 -0.220 RESID 352 (L): 1.387 -0.024 -1.219 0.604 1.594 0.239 RESID 353 (I): -0.343 -0.334 -0.255 0.441 0.546 -0.302 RESID 354 (A): -2.715 -0.080 -0.280 0.517 -0.171 -0.247 RESID 355 (K): -0.051 -0.160 0.005 1.475 0.874 0.016 RESID 356 (A): 1.516 -0.526 2.368 0.315 -0.341 0.286 RESID 357 (L): -1.227 -0.164 0.643 1.514 0.691 -0.237 RESID 358 (K): -2.191 0.053 -2.000 -1.391 0.418 -0.355 RESID 359 (S): 1.158 0.009 -0.945 -0.510 0.849 -0.171 RESID 360 (T): -2.647 0.253 2.279 -1.144 4.200 -0.427 RESID 361 (F): -1.586 0.111 1.702 0.165 -0.307 1.144 RESID 362 (D): -1.985 -0.133 1.263 -1.788 -0.548 -0.066 RESID 363 (G): 1.117 ----- 0.333 1.462 ----- -0.572 RESID 364 (R): -4.180 1.244 1.410 -1.650 2.388 -0.572 RESID 365 (M): -2.088 0.432 2.346 2.542 3.584 0.719 RESID 366 (R): -1.319 0.172 1.365 -0.864 0.684 0.161 RESID 367 (L): -0.636 -0.469 -0.117 1.196 -0.193 0.255 RESID 368 (N): -4.316 -0.540 0.235 0.527 0.044 -0.236 RESID 369 (E): -3.006 -0.001 0.495 0.237 0.092 -0.319 RESID 370 (I): 3.357 0.039 0.684 0.663 0.395 -0.428 RESID 371 (Y): -0.625 0.193 -0.557 -2.576 -0.299 0.435 RESID 372 (N): -2.509 0.028 0.259 0.107 0.661 -0.111 RESID 373 (W): 0.904 -0.291 1.627 1.344 0.379 0.443 RESID 374 (F): 4.059 -0.388 -1.137 0.466 1.727 0.294 RESID 375 (A): -4.986 -0.454 0.093 -0.088 0.608 -0.589 RESID 376 (S): -2.986 -0.023 -0.725 -0.025 1.269 -0.132 RESID 377 (N): -2.397 -0.055 -1.100 0.725 1.088 -0.606 RESID 378 (V): 1.270 0.110 0.335 0.533 -0.738 -0.213 RESID 379 (P): ----- -0.041 -0.643 0.884 0.341 ----- RESID 380 (Y): -1.191 -0.264 0.608 1.178 2.254 0.470 RESID 381 (F): -1.440 -0.355 0.590 1.710 -0.987 -0.446 RESID 382 (G): 1.059 ----- -0.115 1.139 ----- -0.189 RESID 383 (N): -0.766 0.264 -0.546 0.044 0.499 0.162 RESID 384 (R): 3.443 0.020 0.164 -0.406 0.479 0.139 RESID 385 (T): -6.170 0.036 2.526 0.104 1.506 -0.544 RESID 386 (S): 3.411 ----- 0.459 1.754 -0.146 0.737 RESID 387 (Q): ----- -0.034 0.256 0.330 -0.392 ----- RESID 388 (E): -1.433 0.008 0.103 0.856 0.585 0.089 RESID 389 (Q): -1.601 0.085 -0.069 -0.231 0.838 -0.597 RESID 390 (S): -1.049 -0.566 -0.370 0.460 2.134 0.188 RESID 391 (A): 1.055 -0.090 1.053 0.760 0.237 -0.813 RESID 392 (G): -1.429 ----- 1.469 0.964 ----- 0.011 RESID 393 (W): 2.744 0.013 1.173 2.209 1.671 0.715 RESID 394 (K): 3.368 0.122 0.654 0.867 0.580 0.014 RESID 395 (N): 1.112 -0.184 0.549 0.886 0.747 -0.339 RESID 396 (S): 0.970 -0.164 1.379 1.256 -0.754 0.744 RESID 397 (I): 2.806 -0.494 -1.120 1.565 0.401 0.096 RESID 398 (R): -0.571 -0.212 0.993 2.055 0.777 -0.655 RESID 399 (H): -0.714 0.133 0.541 -0.376 0.448 0.782 RESID 400 (N): 0.202 -0.084 -1.101 2.305 2.858 0.255 RESID 401 (L): -0.442 -0.035 -1.120 -0.025 -0.592 -0.061 RESID 402 (S): -0.697 0.131 0.209 1.114 1.310 -0.444 RESID 403 (L): 1.225 0.144 0.623 0.937 1.192 0.378 RESID 404 (H): ----- 0.068 ----- ----- -0.554 ----- RESID 405 (S): ----- 0.086 -0.098 0.128 0.271 ----- RESID 406 (R): -0.829 -0.381 0.811 1.413 0.914 -0.103 RESID 407 (F): -0.406 0.340 0.466 -0.774 0.018 0.748 RESID 408 (M): -0.787 -0.047 ----- 1.248 0.650 0.395 RESID 409 (R): 1.917 -0.500 ----- -0.754 -0.073 -0.390 RESID 410 (I): 2.615 0.065 ----- 0.321 -0.418 1.216 RESID 411 (Q): -3.115 0.243 0.436 -0.278 1.298 0.061 RESID 412 (N): -2.379 -0.068 -0.429 0.395 0.095 -0.090 RESID 413 (E): 0.582 -0.174 0.147 1.370 -0.070 -0.102 RESID 414 (G): 0.905 ----- 0.298 0.869 ----- 0.281 RESID 415 (A): 1.587 0.028 0.245 0.581 -0.132 -0.009 RESID 416 (G): -2.700 ----- 0.235 0.109 ----- -0.000 RESID 417 (K): -2.179 -0.201 0.724 0.538 -0.685 -0.397 RESID 418 (S): -0.247 0.139 0.493 0.116 1.531 -0.135 RESID 419 (S): -0.318 0.028 1.127 0.515 1.508 -0.129 RESID 420 (W): -3.640 -0.536 0.916 1.574 1.075 0.322 RESID 421 (W): ----- -0.056 ----- 1.137 -1.041 ----- RESID 422 (V): -1.773 0.738 1.633 -0.071 1.544 -0.081 RESID 423 (I): -0.228 -0.078 -0.090 -0.478 1.313 0.234 RESID 424 (N): 0.067 -0.077 -0.260 -0.195 0.925 0.708 RESID 425 (P): ----- 0.120 -0.685 -0.835 0.789 ----- RESID 426 (D): 1.366 0.186 -0.267 -1.417 0.855 -0.748 RESID 427 (A): 2.665 -0.262 1.459 1.146 -0.963 0.114 RESID 428 (K): 1.191 -0.086 -0.017 1.539 1.095 0.705 RESID 429 (P): ----- -0.022 -0.303 1.205 -0.076 ----- RESID 430 (G): 0.980 ----- -0.163 -0.052 ----- -0.297 RESID 431 (R): 0.087 -0.265 0.752 0.055 0.151 -0.212 RESID 432 (N): 0.264 -0.143 ----- 0.600 0.180 0.228 RESID 433 (P): ----- -0.237 0.434 1.120 0.287 ----- RESID 434 (R): -6.285 0.116 0.585 0.356 0.244 -0.272 RESID 435 (R): 3.710 0.302 1.836 0.293 0.955 0.027 RESID 436 (Q): 2.832 0.237 1.627 -0.669 0.991 -0.091 RESID 437 (R): -0.802 -0.245 1.637 1.368 -0.059 0.123 RESID 438 (S): -3.909 -0.126 0.475 0.350 1.748 -0.752 RESID 439 (A): -3.722 -0.086 1.869 0.759 0.154 0.197 RESID 440 (T): -4.280 0.257 -0.679 0.040 1.507 0.003 RESID 441 (L): 2.324 0.250 -0.836 -1.601 0.701 -0.218 DATA CS_STAT_INFO N RMS: 2.480 ppm Count: 90 Average Difference: 0.416 +/- 2.458 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 91 Average Difference: 0.047 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 93 Average Difference: -0.353 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 98 Average Difference: -0.455 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 92 Average Difference: -0.622 +/- 0.949 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 90 Average Difference: -0.026 +/- 0.469 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 4.060 -0.019 RESID 343 (P): C 174.172 174.172 175.836 -1.664 RESID 343 (P): CA 65.174 65.174 64.841 0.333 RESID 343 (P): CB 32.480 32.480 31.808 0.672 RESID 344 (W): N 122.425 122.425 116.229 6.196 RESID 344 (W): HA 4.372 4.372 4.506 -0.134 RESID 344 (W): C 174.887 174.887 175.819 -0.932 RESID 344 (W): CA 56.991 56.991 56.135 0.856 RESID 344 (W): CB 28.513 28.513 29.577 -1.064 RESID 344 (W): H 9.033 9.033 7.056 1.977 RESID 345 (G): N 111.841 111.841 107.162 4.679 RESID 345 (G): C 172.529 172.529 173.016 -0.487 RESID 345 (G): CA 44.033 44.033 44.949 -0.916 RESID 345 (G): H 6.908 6.908 6.992 -0.084 RESID 346 (A): N 121.121 121.121 123.032 -1.911 RESID 346 (A): HA 4.039 4.039 4.627 -0.588 RESID 346 (A): C 179.149 179.149 177.746 1.403 RESID 346 (A): CA 53.734 53.734 52.643 1.091 RESID 346 (A): CB 19.817 19.817 19.927 -0.110 RESID 346 (A): H 8.381 8.381 8.368 0.013 RESID 347 (E): N 117.999 117.999 119.557 -1.558 RESID 347 (E): HA 4.317 4.317 4.416 -0.099 RESID 347 (E): C 176.616 176.616 176.363 0.253 RESID 347 (E): CA 58.317 58.317 56.469 1.848 RESID 347 (E): CB 31.133 31.133 30.161 0.972 RESID 347 (E): H 8.740 8.740 8.594 0.146 RESID 348 (S): N 118.274 118.274 115.276 2.998 RESID 348 (S): HA 4.779 4.779 5.102 -0.323 RESID 348 (S): C 175.933 175.933 176.146 -0.213 RESID 348 (S): CA 57.600 57.600 58.476 -0.876 RESID 348 (S): CB 66.145 66.145 64.144 2.001 RESID 348 (S): H 9.103 9.103 8.828 0.275 RESID 349 (Y): N 118.026 118.026 123.053 -5.027 RESID 349 (Y): HA 4.141 4.141 4.639 -0.498 RESID 349 (Y): C 179.191 179.191 178.174 1.017 RESID 349 (Y): CA 65.365 65.365 63.993 1.372 RESID 349 (Y): CB 40.294 40.294 38.386 1.909 RESID 349 (Y): H 9.172 9.172 9.634 -0.462 RESID 350 (S): N 112.002 112.002 114.405 -2.403 RESID 350 (S): HA 3.925 3.925 4.176 -0.251 RESID 350 (S): C 177.172 177.172 176.405 0.767 RESID 350 (S): CA 63.141 63.141 62.608 0.534 RESID 350 (S): CB 62.908 62.908 62.241 0.667 RESID 350 (S): H 8.542 8.542 8.864 -0.322 RESID 351 (D): N 122.398 122.398 122.565 -0.167 RESID 351 (D): HA 4.390 4.390 4.463 -0.073 RESID 351 (D): C 179.798 179.798 178.296 1.502 RESID 351 (D): CA 57.647 57.647 57.618 0.029 RESID 351 (D): CB 40.893 40.893 40.582 0.311 RESID 351 (D): H 8.115 8.115 8.277 -0.162 RESID 352 (L): N 121.671 121.671 119.880 1.791 RESID 352 (L): HA 3.855 3.855 3.851 0.004 RESID 352 (L): C 177.708 177.708 178.682 -0.974 RESID 352 (L): CA 57.995 57.995 57.387 0.608 RESID 352 (L): CB 43.408 43.408 41.744 1.664 RESID 352 (L): H 8.079 8.079 8.024 0.055 RESID 353 (I): N 119.449 119.449 119.508 -0.059 RESID 353 (I): HA 3.314 3.314 3.545 -0.231 RESID 353 (I): C 177.400 177.400 177.604 -0.204 RESID 353 (I): CA 66.196 66.196 65.535 0.661 RESID 353 (I): CB 38.139 38.139 37.642 0.497 RESID 353 (I): H 8.636 8.636 8.879 -0.243 RESID 354 (A): N 119.386 119.386 122.080 -2.694 RESID 354 (A): HA 4.019 4.019 4.022 -0.003 RESID 354 (A): C 179.081 179.081 179.035 0.046 RESID 354 (A): CA 56.039 56.039 55.867 0.172 RESID 354 (A): CB 17.961 17.961 18.101 -0.140 RESID 354 (A): H 8.071 8.071 7.974 0.097 RESID 355 (K): N 118.475 118.475 118.161 0.314 RESID 355 (K): HA 3.622 3.622 3.835 -0.213 RESID 355 (K): C 178.484 178.484 178.215 0.269 RESID 355 (K): CA 60.220 60.220 58.713 1.507 RESID 355 (K): CB 33.049 33.049 31.930 1.119 RESID 355 (K): H 7.467 7.467 7.086 0.381 RESID 356 (A): N 123.300 123.300 121.934 1.366 RESID 356 (A): HA 1.794 1.794 2.708 -0.914 RESID 356 (A): C 181.060 181.060 179.066 1.994 RESID 356 (A): CA 54.431 54.431 54.276 0.155 RESID 356 (A): CB 17.520 17.520 17.717 -0.197 RESID 356 (A): H 7.394 7.394 6.910 0.484 RESID 357 (L): N 119.048 119.048 118.468 0.580 RESID 357 (L): HA 3.763 3.763 3.855 -0.092 RESID 357 (L): C 179.849 179.849 179.352 0.497 RESID 357 (L): CA 58.933 58.933 57.626 1.307 RESID 357 (L): CB 41.432 41.432 40.566 0.866 RESID 357 (L): H 8.157 8.157 8.227 -0.070 RESID 358 (K): N 117.047 117.047 117.957 -0.910 RESID 358 (K): HA 4.202 4.202 4.055 0.147 RESID 358 (K): C 177.102 177.102 179.245 -2.143 RESID 358 (K): CA 57.995 57.995 58.489 -0.494 RESID 358 (K): CB 32.451 32.451 31.616 0.836 RESID 358 (K): H 8.030 8.030 8.272 -0.242 RESID 359 (S): N 114.984 114.984 112.462 2.522 RESID 359 (S): HA 4.404 4.404 4.366 0.038 RESID 359 (S): C 174.525 174.525 175.520 -0.995 RESID 359 (S): CA 60.318 60.318 60.273 0.045 RESID 359 (S): CB 64.125 64.125 63.581 0.544 RESID 359 (S): H 7.677 7.677 7.616 0.061 RESID 360 (T): N 112.795 112.795 114.940 -2.145 RESID 360 (T): HA 4.799 4.799 4.504 0.295 RESID 360 (T): C 175.953 175.953 173.666 2.287 RESID 360 (T): CA 60.587 60.587 61.844 -1.258 RESID 360 (T): CB 72.208 72.208 68.965 3.243 RESID 360 (T): H 7.314 7.314 7.939 -0.625 RESID 361 (F): N 121.665 121.665 123.306 -1.641 RESID 361 (F): HA 4.439 4.439 4.247 0.192 RESID 361 (F): C 176.895 176.895 175.570 1.325 RESID 361 (F): CA 60.533 60.533 60.247 0.286 RESID 361 (F): CB 38.977 38.977 39.307 -0.330 RESID 361 (F): H 8.885 8.885 7.893 0.992 RESID 362 (D): N 115.767 115.767 118.379 -2.612 RESID 362 (D): HA 4.477 4.477 4.577 -0.100 RESID 362 (D): C 177.384 177.384 176.071 1.313 RESID 362 (D): CA 52.796 52.796 55.139 -2.343 RESID 362 (D): CB 40.833 40.833 40.926 -0.093 RESID 362 (D): H 8.132 8.132 8.070 0.062 RESID 363 (G): N 110.670 110.670 108.209 2.461 RESID 363 (G): C 173.237 173.237 172.750 0.487 RESID 363 (G): CA 46.605 46.605 45.256 1.349 RESID 363 (G): H 7.823 7.823 8.279 -0.456 RESID 364 (R): N 114.890 114.890 117.929 -3.039 RESID 364 (R): HA 5.625 5.625 4.363 1.262 RESID 364 (R): C 175.916 175.916 173.902 2.014 RESID 364 (R): CA 53.868 53.868 54.475 -0.607 RESID 364 (R): CB 34.307 34.307 32.896 1.411 RESID 364 (R): H 7.269 7.269 7.961 -0.692 RESID 365 (M): N 118.995 118.995 120.151 -1.156 RESID 365 (M): HA 5.059 5.059 4.736 0.323 RESID 365 (M): C 176.445 176.445 174.639 1.806 RESID 365 (M): CA 56.977 56.977 52.444 4.532 RESID 365 (M): CB 40.577 40.577 36.072 4.505 RESID 365 (M): H 8.714 8.714 7.818 0.896 RESID 366 (R): N 121.877 121.877 123.612 -1.735 RESID 366 (R): HA 4.769 4.769 4.664 0.105 RESID 366 (R): C 178.544 178.544 177.215 1.329 RESID 366 (R): CA 55.396 55.396 55.536 -0.140 RESID 366 (R): CB 31.672 31.672 30.151 1.521 RESID 366 (R): H 9.010 9.010 8.740 0.270 RESID 367 (L): N 123.889 123.889 125.895 -2.006 RESID 367 (L): HA 3.578 3.578 4.000 -0.422 RESID 367 (L): C 177.691 177.691 177.564 0.127 RESID 367 (L): CA 59.229 59.229 58.217 1.012 RESID 367 (L): CB 41.867 41.867 42.135 -0.268 RESID 367 (L): H 9.188 9.188 8.941 0.247 RESID 368 (N): N 112.003 112.003 117.301 -5.298 RESID 368 (N): HA 4.139 4.139 4.694 -0.555 RESID 368 (N): C 177.997 177.997 177.844 0.153 RESID 368 (N): CA 56.656 56.656 56.180 0.476 RESID 368 (N): CB 38.019 38.019 37.627 0.393 RESID 368 (N): H 8.495 8.495 8.359 0.136 RESID 369 (E): N 118.127 118.127 119.782 -1.655 RESID 369 (E): HA 4.217 4.217 4.263 -0.046 RESID 369 (E): C 179.542 179.542 178.624 0.918 RESID 369 (E): CA 59.243 59.243 58.660 0.583 RESID 369 (E): CB 29.696 29.696 28.902 0.794 RESID 369 (E): H 7.138 7.138 8.150 -1.012 RESID 370 (I): N 124.298 124.298 121.227 3.071 RESID 370 (I): HA 3.856 3.856 3.693 0.163 RESID 370 (I): C 179.098 179.098 178.164 0.934 RESID 370 (I): CA 66.383 66.383 66.048 0.335 RESID 370 (I): CB 38.318 38.318 37.872 0.446 RESID 370 (I): H 7.828 7.828 8.588 -0.760 RESID 371 (Y): N 117.604 117.604 117.659 -0.055 RESID 371 (Y): HA 4.594 4.594 4.421 0.173 RESID 371 (Y): C 178.123 178.123 178.620 -0.497 RESID 371 (Y): CA 58.344 58.344 60.452 -2.108 RESID 371 (Y): CB 36.882 36.882 37.197 -0.315 RESID 371 (Y): H 7.977 7.977 7.617 0.360 RESID 372 (N): N 115.807 115.807 118.221 -2.414 RESID 372 (N): HA 4.621 4.621 4.690 -0.069 RESID 372 (N): C 177.792 177.792 177.188 0.604 RESID 372 (N): CA 56.306 56.306 55.682 0.624 RESID 372 (N): CB 38.618 38.618 38.255 0.363 RESID 372 (N): H 8.144 8.144 8.377 -0.233 RESID 373 (W): N 124.052 124.052 123.176 0.876 RESID 373 (W): HA 4.005 4.005 4.286 -0.281 RESID 373 (W): C 180.002 180.002 177.623 2.379 RESID 373 (W): CA 63.283 63.283 62.561 0.722 RESID 373 (W): CB 29.816 29.816 29.371 0.445 RESID 373 (W): H 8.656 8.656 8.453 0.203 RESID 374 (F): N 121.997 121.997 117.758 4.239 RESID 374 (F): HA 3.716 3.716 3.978 -0.262 RESID 374 (F): C 177.068 177.068 178.300 -1.232 RESID 374 (F): CA 62.874 62.874 62.208 0.666 RESID 374 (F): CB 40.175 40.175 38.366 1.809 RESID 374 (F): H 8.792 8.792 8.496 0.296 RESID 375 (A): N 116.174 116.174 122.041 -5.867 RESID 375 (A): HA 3.653 3.653 4.185 -0.532 RESID 375 (A): C 178.979 178.979 178.890 0.089 RESID 375 (A): CA 54.699 54.699 54.885 -0.186 RESID 375 (A): CB 19.338 19.338 18.735 0.603 RESID 375 (A): H 7.781 7.781 8.263 -0.482 RESID 376 (S): N 109.577 109.577 113.351 -3.774 RESID 376 (S): HA 4.247 4.247 4.243 0.004 RESID 376 (S): C 175.310 175.310 175.901 -0.591 RESID 376 (S): CA 60.568 60.568 61.444 -0.876 RESID 376 (S): CB 64.694 64.694 63.469 1.225 RESID 376 (S): H 7.909 7.909 8.170 -0.261 RESID 377 (N): N 114.898 114.898 117.584 -2.686 RESID 377 (N): HA 4.476 4.476 4.423 0.053 RESID 377 (N): C 174.184 174.184 174.908 -0.724 RESID 377 (N): CA 54.752 54.752 54.179 0.573 RESID 377 (N): CB 40.661 40.661 39.113 1.548 RESID 377 (N): H 7.405 7.405 8.045 -0.640 RESID 378 (V): N 121.731 121.731 120.398 1.333 RESID 378 (V): HA 4.640 4.640 4.618 0.022 RESID 378 (V): C 174.265 174.265 174.230 0.035 RESID 378 (V): CA 59.347 59.347 59.048 0.299 RESID 378 (V): CB 33.127 33.127 34.274 -1.147 RESID 378 (V): H 7.633 7.633 7.549 0.084 RESID 379 (P): HA 4.154 4.154 4.344 -0.190 RESID 379 (P): C 177.422 177.422 177.961 -0.539 RESID 379 (P): CA 66.261 66.261 64.971 1.290 RESID 379 (P): CB 32.322 32.322 32.125 0.197 RESID 380 (Y): N 116.348 116.348 118.622 -2.274 RESID 380 (Y): HA 3.864 3.864 4.081 -0.217 RESID 380 (Y): C 177.491 177.491 176.696 0.795 RESID 380 (Y): CA 62.069 62.069 60.969 1.100 RESID 380 (Y): CB 40.234 40.234 37.907 2.327 RESID 380 (Y): H 8.530 8.530 8.110 0.420 RESID 381 (F): N 115.378 115.378 116.542 -1.164 RESID 381 (F): HA 3.678 3.678 4.093 -0.415 RESID 381 (F): C 178.253 178.253 178.317 -0.064 RESID 381 (F): CA 60.595 60.595 59.201 1.394 RESID 381 (F): CB 37.421 37.421 38.481 -1.060 RESID 381 (F): H 7.065 7.065 7.403 -0.338 RESID 382 (G): N 107.322 107.322 108.076 -0.754 RESID 382 (G): C 175.114 175.114 175.175 -0.061 RESID 382 (G): CA 47.972 47.972 47.416 0.556 RESID 382 (G): H 8.176 8.176 8.224 -0.048 RESID 383 (N): N 116.030 116.030 117.327 -1.297 RESID 383 (N): HA 4.921 4.921 4.559 0.362 RESID 383 (N): C 175.370 175.370 175.550 -0.180 RESID 383 (N): CA 53.439 53.439 53.644 -0.205 RESID 383 (N): CB 39.695 39.695 38.957 0.738 RESID 383 (N): H 7.458 7.458 7.514 -0.056 RESID 384 (R): N 123.074 123.074 120.710 2.364 RESID 384 (R): HA 4.751 4.751 4.758 -0.007 RESID 384 (R): C 176.031 176.031 175.676 0.355 RESID 384 (R): CA 55.074 55.074 55.513 -0.439 RESID 384 (R): CB 31.074 31.074 30.102 0.972 RESID 384 (R): H 7.876 7.876 7.913 -0.037 RESID 385 (T): N 108.028 108.028 111.051 -3.023 RESID 385 (T): HA 4.590 4.590 4.617 -0.027 RESID 385 (T): C 176.794 176.794 175.007 1.787 RESID 385 (T): CA 62.846 62.846 61.637 1.209 RESID 385 (T): CB 70.771 70.771 69.616 1.155 RESID 385 (T): H 7.778 7.778 8.211 -0.433 RESID 386 (S): N 119.570 119.570 116.333 3.237 RESID 386 (S): C 175.890 175.890 175.488 0.402 RESID 386 (S): CA 58.671 58.671 56.461 2.210 RESID 386 (S): CB 64.604 64.604 64.679 -0.075 RESID 386 (S): H 8.386 8.386 8.042 0.344 RESID 387 (Q): HA 3.872 3.872 3.960 -0.088 RESID 387 (Q): C 178.290 178.290 178.031 0.259 RESID 387 (Q): CA 60.266 60.266 59.779 0.487 RESID 387 (Q): CB 28.349 28.349 28.787 -0.438 RESID 388 (E): N 116.821 116.821 118.210 -1.389 RESID 388 (E): HA 4.118 4.118 4.107 0.011 RESID 388 (E): C 179.055 179.055 179.051 0.004 RESID 388 (E): CA 59.576 59.576 58.914 0.662 RESID 388 (E): CB 29.802 29.802 28.990 0.812 RESID 388 (E): H 8.851 8.851 8.756 0.095 RESID 389 (Q): N 116.070 116.070 118.102 -2.032 RESID 389 (Q): HA 4.336 4.336 4.195 0.141 RESID 389 (Q): C 177.801 177.801 178.062 -0.261 RESID 389 (Q): CA 57.647 57.647 58.350 -0.703 RESID 389 (Q): CB 29.677 29.677 28.542 1.135 RESID 389 (Q): H 7.634 7.634 8.379 -0.745 RESID 390 (S): N 113.349 113.349 113.251 0.098 RESID 390 (S): HA 4.217 4.217 4.787 -0.570 RESID 390 (S): C 174.713 174.713 175.633 -0.920 RESID 390 (S): CA 59.242 59.242 59.352 -0.110 RESID 390 (S): CB 65.382 65.382 63.235 2.147 RESID 390 (S): H 8.232 8.232 8.402 -0.170 RESID 391 (A): N 124.819 124.819 124.111 0.708 RESID 391 (A): HA 3.716 3.716 3.750 -0.034 RESID 391 (A): C 180.395 180.395 179.253 1.142 RESID 391 (A): CA 55.690 55.690 55.035 0.655 RESID 391 (A): CB 18.320 18.320 18.007 0.313 RESID 391 (A): H 7.064 7.064 8.094 -1.030 RESID 392 (G): N 104.842 104.842 106.180 -1.338 RESID 392 (G): C 176.871 176.871 175.702 1.169 RESID 392 (G): CA 47.597 47.597 46.772 0.825 RESID 392 (G): H 8.290 8.290 8.265 0.025 RESID 393 (W): N 122.918 122.918 120.497 2.421 RESID 393 (W): HA 4.754 4.754 4.699 0.055 RESID 393 (W): C 179.303 179.303 177.957 1.346 RESID 393 (W): CA 59.469 59.469 57.162 2.307 RESID 393 (W): CB 30.214 30.214 28.350 1.864 RESID 393 (W): H 8.078 8.078 7.502 0.576 RESID 394 (K): N 123.722 123.722 120.583 3.139 RESID 394 (K): HA 3.394 3.394 3.309 0.085 RESID 394 (K): C 179.354 179.354 178.694 0.660 RESID 394 (K): CA 60.863 60.863 60.059 0.804 RESID 394 (K): CB 31.732 31.732 31.216 0.516 RESID 394 (K): H 7.719 7.719 7.629 0.090 RESID 395 (N): N 118.036 118.036 117.765 0.271 RESID 395 (N): HA 4.255 4.255 4.193 0.062 RESID 395 (N): C 178.194 178.194 177.052 1.142 RESID 395 (N): CA 56.763 56.763 55.772 0.991 RESID 395 (N): CB 38.798 38.798 37.929 0.869 RESID 395 (N): H 7.679 7.679 7.956 -0.277 RESID 396 (S): N 117.816 117.816 116.559 1.257 RESID 396 (S): HA 4.119 4.119 4.019 0.100 RESID 396 (S): C 177.682 177.682 176.386 1.296 RESID 396 (S): CA 63.167 63.167 61.289 1.877 RESID 396 (S): CB 62.449 62.449 63.245 -0.796 RESID 396 (S): H 8.228 8.228 7.473 0.755 RESID 397 (I): N 125.811 125.811 122.938 2.873 RESID 397 (I): HA 3.253 3.253 3.715 -0.462 RESID 397 (I): C 176.616 176.616 177.734 -1.118 RESID 397 (I): CA 67.027 67.027 65.357 1.670 RESID 397 (I): CB 38.318 38.318 37.820 0.498 RESID 397 (I): H 8.036 8.036 7.889 0.147 RESID 398 (R): N 118.284 118.284 118.282 0.002 RESID 398 (R): HA 3.642 3.642 3.814 -0.172 RESID 398 (R): C 179.268 179.268 178.936 0.332 RESID 398 (R): CA 60.890 60.890 58.432 2.458 RESID 398 (R): CB 30.236 30.236 29.283 0.953 RESID 398 (R): H 7.799 7.799 8.401 -0.602 RESID 399 (H): N 118.053 118.053 118.555 -0.502 RESID 399 (H): HA 4.320 4.320 4.122 0.198 RESID 399 (H): C 177.716 177.716 177.327 0.389 RESID 399 (H): CA 59.335 59.335 59.213 0.122 RESID 399 (H): CB 30.475 30.475 29.607 0.868 RESID 399 (H): H 8.589 8.589 7.720 0.869 RESID 400 (N): N 117.586 117.586 118.298 -0.712 RESID 400 (N): HA 4.237 4.237 4.573 -0.336 RESID 400 (N): C 177.187 177.187 177.511 -0.324 RESID 400 (N): CA 57.995 57.995 56.754 1.241 RESID 400 (N): CB 40.893 40.893 38.599 2.294 RESID 400 (N): H 7.942 7.942 7.877 0.065 RESID 401 (L): N 119.911 119.911 118.605 1.306 RESID 401 (L): HA 3.774 3.774 3.636 0.138 RESID 401 (L): C 176.779 176.779 177.630 -0.851 RESID 401 (L): CA 57.728 57.728 56.867 0.861 RESID 401 (L): CB 40.896 40.896 41.262 -0.366 RESID 401 (L): H 7.932 7.932 8.009 -0.077 RESID 402 (S): N 109.619 109.619 112.958 -3.339 RESID 402 (S): HA 4.464 4.464 4.181 0.283 RESID 402 (S): C 175.363 175.363 175.888 -0.525 RESID 402 (S): CA 60.319 60.319 59.873 0.446 RESID 402 (S): CB 64.724 64.724 63.889 0.835 RESID 402 (S): H 7.136 7.136 7.464 -0.328 RESID 403 (L): N 121.043 121.043 120.223 0.820 RESID 403 (L): HA 4.285 4.285 4.218 0.067 RESID 403 (L): C 177.566 177.566 177.437 0.129 RESID 403 (L): CA 56.110 56.110 55.891 0.219 RESID 403 (L): CB 43.809 43.809 42.510 1.299 RESID 403 (L): H 7.454 7.454 7.593 -0.139 RESID 404 (H): HA 4.762 4.762 4.658 0.104 RESID 404 (H): CB 30.214 30.214 31.073 -0.859 RESID 405 (S): HA 4.437 4.437 4.325 0.112 RESID 405 (S): C 174.325 174.325 175.128 -0.803 RESID 405 (S): CA 59.944 59.944 60.577 -0.633 RESID 405 (S): CB 63.285 63.285 63.317 -0.032 RESID 406 (R): N 119.643 119.643 118.791 0.852 RESID 406 (R): HA 3.985 3.985 4.333 -0.348 RESID 406 (R): C 175.091 175.091 175.158 -0.067 RESID 406 (R): CA 57.995 57.995 55.874 2.121 RESID 406 (R): CB 31.313 31.313 28.523 2.790 RESID 406 (R): H 7.695 7.695 8.152 -0.457 RESID 407 (F): N 117.424 117.424 121.958 -4.534 RESID 407 (F): HA 5.638 5.638 4.860 0.778 RESID 407 (F): C 174.790 174.790 174.503 0.287 RESID 407 (F): CA 55.663 55.663 57.550 -1.887 RESID 407 (F): CB 42.091 42.091 41.152 0.939 RESID 407 (F): H 8.113 8.113 7.416 0.697 RESID 408 (M): N 120.470 120.470 125.755 -5.285 RESID 408 (M): HA 4.962 4.962 4.490 0.472 RESID 408 (M): CA 54.491 54.491 54.149 0.342 RESID 408 (M): CB 37.012 37.012 36.856 0.156 RESID 408 (M): H 9.525 9.525 8.361 1.164 RESID 409 (R): N 124.783 124.783 122.074 2.709 RESID 409 (R): HA 4.233 4.233 4.533 -0.300 RESID 409 (R): CA 54.491 54.491 54.826 -0.335 RESID 409 (R): CB 31.509 31.509 31.894 -0.385 RESID 409 (R): H 8.207 8.207 8.159 0.048 RESID 410 (I): N 125.761 125.761 122.700 3.061 RESID 410 (I): HA 4.219 4.219 4.327 -0.108 RESID 410 (I): CA 59.994 59.994 59.419 0.575 RESID 410 (I): CB 39.601 39.601 41.059 -1.458 RESID 410 (I): H 8.898 8.898 7.926 0.972 RESID 411 (Q): N 124.638 124.638 127.187 -2.549 RESID 411 (Q): HA 4.492 4.492 4.257 0.235 RESID 411 (Q): C 175.363 175.363 174.874 0.489 RESID 411 (Q): CA 55.662 55.662 56.578 -0.916 RESID 411 (Q): CB 30.834 30.834 29.320 1.514 RESID 411 (Q): H 8.484 8.484 8.639 -0.155 RESID 412 (N): N 121.426 121.426 124.390 -2.964 RESID 412 (N): HA 4.715 4.715 4.984 -0.269 RESID 412 (N): C 175.040 175.040 174.597 0.443 RESID 412 (N): CA 53.359 53.359 52.632 0.727 RESID 412 (N): CB 39.636 39.636 39.233 0.403 RESID 412 (N): H 8.490 8.490 8.586 -0.096 RESID 413 (E): N 121.627 121.627 123.741 -2.114 RESID 413 (E): HA 4.312 4.312 4.264 0.048 RESID 413 (E): C 176.948 176.948 177.027 -0.079 RESID 413 (E): CA 57.164 57.164 56.572 0.592 RESID 413 (E): CB 30.355 30.355 29.520 0.835 RESID 413 (E): H 8.599 8.599 8.929 -0.330 RESID 414 (G): N 109.886 109.886 107.909 1.977 RESID 414 (G): C 174.022 174.022 174.142 -0.120 RESID 414 (G): CA 45.346 45.346 44.510 0.837 RESID 414 (G): H 8.361 8.361 7.893 0.468 RESID 415 (A): N 123.964 123.964 122.108 1.856 RESID 415 (A): HA 4.305 4.305 4.379 -0.074 RESID 415 (A): C 178.680 178.680 177.289 1.391 RESID 415 (A): CA 53.090 53.090 53.631 -0.541 RESID 415 (A): CB 19.278 19.278 19.770 -0.492 RESID 415 (A): H 8.303 8.303 8.657 -0.354 RESID 416 (G): N 108.791 108.791 104.262 4.529 RESID 416 (G): C 174.696 174.696 173.412 1.284 RESID 416 (G): CA 45.989 45.989 45.088 0.901 RESID 416 (G): H 8.490 8.490 7.583 0.907 RESID 417 (K): N 119.953 119.953 120.404 -0.451 RESID 417 (K): HA 4.348 4.348 4.046 0.302 RESID 417 (K): C 176.718 176.718 175.943 0.775 RESID 417 (K): CA 56.258 56.258 58.571 -2.313 RESID 417 (K): CB 33.049 33.049 31.941 1.108 RESID 417 (K): H 8.068 8.068 8.584 -0.516 RESID 418 (S): N 116.367 116.367 113.730 2.637 RESID 418 (S): HA 4.470 4.470 4.448 0.022 RESID 418 (S): C 173.638 173.638 172.910 0.728 RESID 418 (S): CA 58.544 58.544 58.593 -0.049 RESID 418 (S): CB 64.604 64.604 64.981 -0.377 RESID 418 (S): H 8.139 8.139 8.153 -0.014 RESID 419 (S): N 116.861 116.861 117.492 -0.631 RESID 419 (S): HA 4.698 4.698 4.315 0.383 RESID 419 (S): C 174.344 174.344 172.290 2.054 RESID 419 (S): CA 58.456 58.456 57.102 1.354 RESID 419 (S): CB 65.442 65.442 64.281 1.161 RESID 419 (S): H 8.096 8.096 7.992 0.104 RESID 420 (W): N 121.956 121.956 121.692 0.264 RESID 420 (W): HA 4.731 4.731 5.461 -0.730 RESID 420 (W): C 175.034 175.034 174.586 0.448 RESID 420 (W): CA 57.007 57.007 55.694 1.313 RESID 420 (W): CB 32.803 32.803 31.675 1.128 RESID 420 (W): H 8.526 8.526 7.781 0.745 RESID 421 (W): HA 5.300 5.300 5.106 0.194 RESID 421 (W): CA 57.081 57.081 56.259 0.822 RESID 421 (W): CB 31.509 31.509 32.547 -1.038 RESID 422 (V): N 112.446 112.446 114.532 -2.086 RESID 422 (V): HA 5.206 5.206 4.346 0.860 RESID 422 (V): C 176.095 176.095 174.204 1.891 RESID 422 (V): CA 59.302 59.302 59.180 0.122 RESID 422 (V): CB 37.335 37.335 35.540 1.795 RESID 422 (V): H 8.947 8.947 9.176 -0.229 RESID 423 (I): N 121.997 121.997 121.157 0.840 RESID 423 (I): HA 4.552 4.552 4.576 -0.024 RESID 423 (I): C 175.733 175.733 175.838 -0.105 RESID 423 (I): CA 61.023 61.023 61.238 -0.215 RESID 423 (I): CB 38.977 38.977 39.135 -0.158 RESID 423 (I): H 8.792 8.792 8.099 0.693 RESID 424 (N): N 126.653 126.653 128.583 -1.930 RESID 424 (N): HA 4.761 4.761 4.758 0.003 RESID 424 (N): C 174.915 174.915 174.197 0.718 RESID 424 (N): CA 50.931 50.931 51.455 -0.524 RESID 424 (N): CB 39.277 39.277 39.208 0.069 RESID 424 (N): H 8.744 8.744 8.762 -0.018 RESID 425 (P): HA 4.363 4.363 4.439 -0.076 RESID 425 (P): C 176.912 176.912 176.760 0.152 RESID 425 (P): CA 64.066 64.066 64.632 -0.566 RESID 425 (P): CB 32.750 32.750 32.306 0.444 RESID 426 (D): N 118.148 118.148 118.217 -0.069 RESID 426 (D): HA 4.623 4.623 4.716 -0.093 RESID 426 (D): C 175.814 175.814 176.794 -0.980 RESID 426 (D): CA 54.511 54.511 56.111 -1.600 RESID 426 (D): CB 41.552 41.552 41.256 0.296 RESID 426 (D): H 7.864 7.864 8.883 -1.018 RESID 427 (A): N 123.416 123.416 121.069 2.347 RESID 427 (A): HA 4.239 4.239 4.745 -0.506 RESID 427 (A): C 177.400 177.400 178.612 -1.212 RESID 427 (A): CA 52.581 52.581 52.152 0.429 RESID 427 (A): CB 19.398 19.398 19.521 -0.123 RESID 427 (A): H 7.550 7.550 8.054 -0.504 RESID 428 (K): N 121.997 121.997 121.529 0.468 RESID 428 (K): HA 4.580 4.580 4.204 0.376 RESID 428 (K): C 174.607 174.607 176.047 -1.440 RESID 428 (K): CA 54.491 54.491 59.329 -4.838 RESID 428 (K): CB 32.803 32.803 30.263 2.540 RESID 428 (K): H 8.124 8.124 8.318 -0.194 RESID 429 (P): HA 4.426 4.426 4.343 0.083 RESID 429 (P): C 177.695 177.695 176.834 0.861 RESID 429 (P): CA 63.719 63.719 63.533 0.186 RESID 429 (P): CB 32.391 32.391 31.891 0.500 RESID 430 (G): N 109.390 109.390 105.458 3.932 RESID 430 (G): C 174.142 174.142 173.985 0.157 RESID 430 (G): CA 45.426 45.426 44.981 0.445 RESID 430 (G): H 8.477 8.477 8.031 0.446 RESID 431 (R): N 120.364 120.364 119.284 1.080 RESID 431 (R): HA 4.343 4.343 4.449 -0.106 RESID 431 (R): C 176.022 176.022 174.787 1.235 RESID 431 (R): CA 56.065 56.065 54.397 1.669 RESID 431 (R): CB 31.193 31.193 31.402 -0.209 RESID 431 (R): H 8.153 8.153 7.790 0.363 RESID 432 (N): N 121.167 121.167 119.000 2.167 RESID 432 (N): HA 4.976 4.976 4.909 0.067 RESID 432 (N): CA 51.578 51.578 51.416 0.162 RESID 432 (N): CB 39.277 39.277 39.787 -0.510 RESID 432 (N): H 8.574 8.574 8.543 0.031 RESID 433 (P): HA 4.426 4.426 4.644 -0.218 RESID 433 (P): C 177.031 177.031 177.321 -0.290 RESID 433 (P): CA 63.692 63.692 64.715 -1.023 RESID 433 (P): CB 32.391 32.391 32.043 0.348 RESID 434 (R): N 120.613 120.613 115.506 5.107 RESID 434 (R): HA 4.339 4.339 4.524 -0.185 RESID 434 (R): C 176.513 176.513 175.271 1.242 RESID 434 (R): CA 56.562 56.562 55.566 0.996 RESID 434 (R): CB 30.954 30.954 32.046 -1.092 RESID 434 (R): H 8.327 8.327 8.113 0.214 RESID 435 (R): N 122.190 122.190 121.499 0.691 RESID 435 (R): HA 4.344 4.344 4.540 -0.196 RESID 435 (R): C 176.266 176.266 173.964 2.302 RESID 435 (R): CA 56.351 56.351 54.844 1.507 RESID 435 (R): CB 31.119 31.119 31.164 -0.045 RESID 435 (R): H 8.243 8.243 7.560 0.683 RESID 436 (Q): N 122.119 122.119 122.857 -0.738 RESID 436 (Q): HA 4.342 4.342 4.187 0.155 RESID 436 (Q): C 176.022 176.022 176.765 -0.743 RESID 436 (Q): CA 56.039 56.039 57.006 -0.967 RESID 436 (Q): CB 29.816 29.816 28.784 1.032 RESID 436 (Q): H 8.431 8.431 8.519 -0.088 RESID 437 (R): N 122.860 122.860 124.966 -2.106 RESID 437 (R): HA 4.338 4.338 4.039 0.299 RESID 437 (R): C 176.402 176.402 176.241 0.161 RESID 437 (R): CA 56.629 56.629 57.552 -0.923 RESID 437 (R): CB 31.074 31.074 30.511 0.563 RESID 437 (R): H 8.480 8.480 8.665 -0.185 RESID 438 (S): N 117.240 117.240 113.493 3.747 RESID 438 (S): HA 4.467 4.467 4.258 0.209 RESID 438 (S): C 174.389 174.389 172.825 1.564 RESID 438 (S): CA 58.522 58.522 58.968 -0.446 RESID 438 (S): CB 64.364 64.364 63.120 1.244 RESID 438 (S): H 8.390 8.390 8.162 0.228 RESID 439 (A): N 126.108 126.108 124.039 2.069 RESID 439 (A): HA 4.399 4.399 4.551 -0.152 RESID 439 (A): C 177.887 177.887 177.354 0.533 RESID 439 (A): CA 52.984 52.984 51.769 1.216 RESID 439 (A): CB 19.757 19.757 21.796 -2.039 RESID 439 (A): H 8.446 8.446 8.285 0.161 RESID 440 (T): N 112.958 112.958 119.188 -6.230 RESID 440 (T): HA 4.339 4.339 4.366 -0.027 RESID 440 (T): C 174.432 174.432 173.912 0.520 RESID 440 (T): CA 61.989 61.989 63.923 -1.934 RESID 440 (T): CB 70.292 70.292 67.944 2.348 RESID 440 (T): H 8.090 8.090 8.717 -0.627 RESID 441 (L): N 124.863 124.863 127.894 -3.031 RESID 441 (L): HA 4.397 4.397 4.356 0.041 RESID 441 (L): C 176.342 176.342 174.526 1.816 RESID 441 (L): CA 55.503 55.503 55.373 0.130 RESID 441 (L): CB 42.630 42.630 43.803 -1.173 RESID 441 (L): H 8.232 8.232 7.796 0.436 N HA C CA CB H RESID 344 (W): 6.196 -0.134 -0.932 0.856 -1.064 1.977 RESID 345 (G): 4.679 ----- -0.487 -0.916 ----- -0.084 RESID 346 (A): -1.911 -0.588 1.403 1.091 -0.110 0.013 RESID 347 (E): -1.558 -0.099 0.253 1.848 0.972 0.146 RESID 348 (S): 2.998 -0.323 -0.213 -0.876 2.001 0.275 RESID 349 (Y): -5.027 -0.498 1.017 1.372 1.909 -0.462 RESID 350 (S): -2.403 -0.251 0.767 0.534 0.667 -0.322 RESID 351 (D): -0.167 -0.073 1.502 0.029 0.311 -0.162 RESID 352 (L): 1.791 0.004 -0.974 0.608 1.664 0.055 RESID 353 (I): -0.059 -0.231 -0.204 0.661 0.497 -0.243 RESID 354 (A): -2.694 -0.003 0.046 0.172 -0.140 0.097 RESID 355 (K): 0.314 -0.213 0.269 1.507 1.119 0.381 RESID 356 (A): 1.366 -0.914 1.994 0.155 -0.197 0.484 RESID 357 (L): 0.580 -0.092 0.497 1.307 0.866 -0.070 RESID 358 (K): -0.910 0.147 -2.143 -0.494 0.836 -0.242 RESID 359 (S): 2.522 0.038 -0.995 0.045 0.544 0.061 RESID 360 (T): -2.145 0.295 2.287 -1.258 3.243 -0.625 RESID 361 (F): -1.641 0.192 1.325 0.286 -0.330 0.992 RESID 362 (D): -2.612 -0.100 1.313 -2.343 -0.093 0.062 RESID 363 (G): 2.461 ----- 0.487 1.349 ----- -0.456 RESID 364 (R): -3.039 1.262 2.014 -0.607 1.411 -0.692 RESID 365 (M): -1.156 0.323 1.806 4.532 4.505 0.896 RESID 366 (R): -1.735 0.105 1.329 -0.140 1.521 0.270 RESID 367 (L): -2.006 -0.422 0.127 1.012 -0.268 0.247 RESID 368 (N): -5.298 -0.555 0.153 0.476 0.393 0.136 RESID 369 (E): -1.655 -0.046 0.918 0.583 0.794 -1.012 RESID 370 (I): 3.071 0.163 0.934 0.335 0.446 -0.760 RESID 371 (Y): -0.055 0.173 -0.497 -2.108 -0.315 0.360 RESID 372 (N): -2.414 -0.069 0.604 0.624 0.363 -0.233 RESID 373 (W): 0.876 -0.281 2.379 0.722 0.445 0.203 RESID 374 (F): 4.239 -0.262 -1.232 0.666 1.809 0.296 RESID 375 (A): -5.867 -0.532 0.089 -0.186 0.603 -0.482 RESID 376 (S): -3.774 0.004 -0.591 -0.876 1.225 -0.261 RESID 377 (N): -2.686 0.053 -0.724 0.573 1.548 -0.640 RESID 378 (V): 1.333 0.022 0.035 0.299 -1.147 0.084 RESID 379 (P): ----- -0.190 -0.539 1.290 0.197 ----- RESID 380 (Y): -2.274 -0.217 0.795 1.100 2.327 0.420 RESID 381 (F): -1.164 -0.415 -0.064 1.394 -1.060 -0.338 RESID 382 (G): -0.754 ----- -0.061 0.556 ----- -0.048 RESID 383 (N): -1.297 0.362 -0.180 -0.205 0.738 -0.056 RESID 384 (R): 2.364 -0.007 0.355 -0.439 0.972 -0.037 RESID 385 (T): -3.023 -0.027 1.787 1.209 1.155 -0.433 RESID 386 (S): 3.237 ----- 0.402 2.210 -0.075 0.344 RESID 387 (Q): ----- -0.088 0.259 0.487 -0.438 ----- RESID 388 (E): -1.389 0.011 0.004 0.662 0.812 0.095 RESID 389 (Q): -2.032 0.141 -0.261 -0.703 1.135 -0.745 RESID 390 (S): 0.098 -0.570 -0.920 -0.110 2.147 -0.170 RESID 391 (A): 0.708 -0.034 1.142 0.655 0.313 -1.030 RESID 392 (G): -1.338 ----- 1.169 0.825 ----- 0.025 RESID 393 (W): 2.421 0.055 1.346 2.307 1.864 0.576 RESID 394 (K): 3.139 0.085 0.660 0.804 0.516 0.090 RESID 395 (N): 0.271 0.062 1.142 0.991 0.869 -0.277 RESID 396 (S): 1.257 0.100 1.296 1.877 -0.796 0.755 RESID 397 (I): 2.873 -0.462 -1.118 1.670 0.498 0.147 RESID 398 (R): 0.002 -0.172 0.332 2.458 0.953 -0.602 RESID 399 (H): -0.502 0.198 0.389 0.122 0.868 0.869 RESID 400 (N): -0.712 -0.336 -0.324 1.241 2.294 0.065 RESID 401 (L): 1.306 0.138 -0.851 0.861 -0.366 -0.077 RESID 402 (S): -3.339 0.283 -0.525 0.446 0.835 -0.328 RESID 403 (L): 0.820 0.067 0.129 0.219 1.299 -0.139 RESID 404 (H): ----- 0.104 ----- ----- -0.859 ----- RESID 405 (S): ----- 0.112 -0.803 -0.633 -0.032 ----- RESID 406 (R): 0.852 -0.348 -0.067 2.121 2.790 -0.457 RESID 407 (F): -4.534 0.778 0.287 -1.887 0.939 0.697 RESID 408 (M): -5.285 0.472 ----- 0.342 0.156 1.164 RESID 409 (R): 2.709 -0.300 ----- -0.335 -0.385 0.048 RESID 410 (I): 3.061 -0.108 ----- 0.575 -1.458 0.972 RESID 411 (Q): -2.549 0.235 0.489 -0.916 1.514 -0.155 RESID 412 (N): -2.964 -0.269 0.443 0.727 0.403 -0.096 RESID 413 (E): -2.114 0.048 -0.079 0.592 0.835 -0.330 RESID 414 (G): 1.977 ----- -0.120 0.837 ----- 0.468 RESID 415 (A): 1.856 -0.074 1.391 -0.541 -0.492 -0.354 RESID 416 (G): 4.529 ----- 1.284 0.901 ----- 0.907 RESID 417 (K): -0.451 0.302 0.775 -2.313 1.108 -0.516 RESID 418 (S): 2.637 0.022 0.728 -0.049 -0.377 -0.014 RESID 419 (S): -0.631 0.383 2.054 1.354 1.161 0.104 RESID 420 (W): 0.264 -0.730 0.448 1.313 1.128 0.745 RESID 421 (W): ----- 0.194 ----- 0.822 -1.038 ----- RESID 422 (V): -2.086 0.860 1.891 0.122 1.795 -0.229 RESID 423 (I): 0.840 -0.024 -0.105 -0.215 -0.158 0.693 RESID 424 (N): -1.930 0.003 0.718 -0.524 0.069 -0.018 RESID 425 (P): ----- -0.076 0.152 -0.566 0.444 ----- RESID 426 (D): -0.069 -0.093 -0.980 -1.600 0.296 -1.018 RESID 427 (A): 2.347 -0.506 -1.212 0.429 -0.123 -0.504 RESID 428 (K): 0.468 0.376 -1.440 -4.838 2.540 -0.194 RESID 429 (P): ----- 0.083 0.861 0.186 0.500 ----- RESID 430 (G): 3.932 ----- 0.157 0.445 ----- 0.446 RESID 431 (R): 1.080 -0.106 1.235 1.669 -0.209 0.363 RESID 432 (N): 2.167 0.067 ----- 0.162 -0.510 0.031 RESID 433 (P): ----- -0.218 -0.290 -1.023 0.348 ----- RESID 434 (R): 5.107 -0.185 1.242 0.996 -1.092 0.214 RESID 435 (R): 0.691 -0.196 2.302 1.507 -0.045 0.683 RESID 436 (Q): -0.738 0.155 -0.743 -0.967 1.032 -0.088 RESID 437 (R): -2.106 0.299 0.161 -0.923 0.563 -0.185 RESID 438 (S): 3.747 0.209 1.564 -0.446 1.244 0.228 RESID 439 (A): 2.069 -0.152 0.533 1.216 -2.039 0.161 RESID 440 (T): -6.230 -0.027 0.520 -1.934 2.348 -0.627 RESID 441 (L): -3.031 0.041 1.816 0.130 -1.173 0.436 DATA CS_STAT_INFO N RMS: 2.633 ppm Count: 90 Average Difference: 0.134 +/- 2.644 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 91 Average Difference: 0.029 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 93 Average Difference: -0.371 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 98 Average Difference: -0.315 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 92 Average Difference: -0.598 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 90 Average Difference: -0.033 +/- 0.514 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 4.091 -0.050 RESID 343 (P): C 174.172 174.172 176.376 -2.204 RESID 343 (P): CA 65.174 65.174 64.550 0.624 RESID 343 (P): CB 32.480 32.480 32.098 0.382 RESID 344 (W): N 122.425 122.425 118.478 3.947 RESID 344 (W): HA 4.372 4.372 4.366 0.006 RESID 344 (W): C 174.887 174.887 176.045 -1.158 RESID 344 (W): CA 56.991 56.991 57.333 -0.342 RESID 344 (W): CB 28.513 28.513 29.591 -1.078 RESID 344 (W): H 9.033 9.033 7.195 1.838 RESID 345 (G): N 111.841 111.841 106.739 5.102 RESID 345 (G): C 172.529 172.529 173.250 -0.721 RESID 345 (G): CA 44.033 44.033 44.834 -0.801 RESID 345 (G): H 6.908 6.908 7.473 -0.565 RESID 346 (A): N 121.121 121.121 124.156 -3.035 RESID 346 (A): HA 4.039 4.039 4.593 -0.554 RESID 346 (A): C 179.149 179.149 178.151 0.998 RESID 346 (A): CA 53.734 53.734 52.868 0.866 RESID 346 (A): CB 19.817 19.817 19.241 0.576 RESID 346 (A): H 8.381 8.381 8.349 0.032 RESID 347 (E): N 117.999 117.999 119.451 -1.452 RESID 347 (E): HA 4.317 4.317 4.325 -0.008 RESID 347 (E): C 176.616 176.616 176.799 -0.183 RESID 347 (E): CA 58.317 58.317 56.479 1.838 RESID 347 (E): CB 31.133 31.133 30.256 0.877 RESID 347 (E): H 8.740 8.740 8.409 0.331 RESID 348 (S): N 118.274 118.274 114.524 3.750 RESID 348 (S): HA 4.779 4.779 5.097 -0.318 RESID 348 (S): C 175.933 175.933 176.427 -0.494 RESID 348 (S): CA 57.600 57.600 57.912 -0.312 RESID 348 (S): CB 66.145 66.145 65.417 0.728 RESID 348 (S): H 9.103 9.103 8.457 0.646 RESID 349 (Y): N 118.026 118.026 122.899 -4.873 RESID 349 (Y): HA 4.141 4.141 4.537 -0.396 RESID 349 (Y): C 179.191 179.191 178.217 0.974 RESID 349 (Y): CA 65.365 65.365 63.583 1.782 RESID 349 (Y): CB 40.294 40.294 38.196 2.098 RESID 349 (Y): H 9.172 9.172 9.646 -0.474 RESID 350 (S): N 112.002 112.002 114.497 -2.495 RESID 350 (S): HA 3.925 3.925 4.199 -0.274 RESID 350 (S): C 177.172 177.172 176.497 0.675 RESID 350 (S): CA 63.141 63.141 62.437 0.704 RESID 350 (S): CB 62.908 62.908 62.554 0.354 RESID 350 (S): H 8.542 8.542 9.003 -0.461 RESID 351 (D): N 122.398 122.398 121.988 0.410 RESID 351 (D): HA 4.390 4.390 4.476 -0.086 RESID 351 (D): C 179.798 179.798 178.452 1.346 RESID 351 (D): CA 57.647 57.647 57.331 0.316 RESID 351 (D): CB 40.893 40.893 40.627 0.266 RESID 351 (D): H 8.115 8.115 8.351 -0.236 RESID 352 (L): N 121.671 121.671 120.127 1.544 RESID 352 (L): HA 3.855 3.855 3.882 -0.027 RESID 352 (L): C 177.708 177.708 178.824 -1.116 RESID 352 (L): CA 57.995 57.995 57.250 0.745 RESID 352 (L): CB 43.408 43.408 41.735 1.673 RESID 352 (L): H 8.079 8.079 7.949 0.130 RESID 353 (I): N 119.449 119.449 119.945 -0.496 RESID 353 (I): HA 3.314 3.314 3.439 -0.125 RESID 353 (I): C 177.400 177.400 177.497 -0.097 RESID 353 (I): CA 66.196 66.196 65.719 0.477 RESID 353 (I): CB 38.139 38.139 37.420 0.719 RESID 353 (I): H 8.636 8.636 8.846 -0.210 RESID 354 (A): N 119.386 119.386 121.512 -2.126 RESID 354 (A): HA 4.019 4.019 4.009 0.010 RESID 354 (A): C 179.081 179.081 179.297 -0.216 RESID 354 (A): CA 56.039 56.039 55.324 0.715 RESID 354 (A): CB 17.961 17.961 18.042 -0.081 RESID 354 (A): H 8.071 8.071 8.086 -0.015 RESID 355 (K): N 118.475 118.475 118.731 -0.256 RESID 355 (K): HA 3.622 3.622 3.728 -0.106 RESID 355 (K): C 178.484 178.484 178.202 0.282 RESID 355 (K): CA 60.220 60.220 58.792 1.428 RESID 355 (K): CB 33.049 33.049 32.080 0.969 RESID 355 (K): H 7.467 7.467 7.206 0.261 RESID 356 (A): N 123.300 123.300 121.667 1.633 RESID 356 (A): HA 1.794 1.794 2.261 -0.467 RESID 356 (A): C 181.060 181.060 179.612 1.448 RESID 356 (A): CA 54.431 54.431 54.125 0.306 RESID 356 (A): CB 17.520 17.520 17.713 -0.193 RESID 356 (A): H 7.394 7.394 7.165 0.229 RESID 357 (L): N 119.048 119.048 119.584 -0.536 RESID 357 (L): HA 3.763 3.763 4.075 -0.312 RESID 357 (L): C 179.849 179.849 179.513 0.336 RESID 357 (L): CA 58.933 58.933 57.562 1.371 RESID 357 (L): CB 41.432 41.432 40.790 0.642 RESID 357 (L): H 8.157 8.157 8.142 0.015 RESID 358 (K): N 117.047 117.047 119.431 -2.384 RESID 358 (K): HA 4.202 4.202 4.019 0.183 RESID 358 (K): C 177.102 177.102 179.342 -2.240 RESID 358 (K): CA 57.995 57.995 59.235 -1.240 RESID 358 (K): CB 32.451 32.451 31.808 0.643 RESID 358 (K): H 8.030 8.030 8.077 -0.047 RESID 359 (S): N 114.984 114.984 114.197 0.787 RESID 359 (S): HA 4.404 4.404 4.423 -0.019 RESID 359 (S): C 174.525 174.525 175.178 -0.653 RESID 359 (S): CA 60.318 60.318 60.317 0.001 RESID 359 (S): CB 64.125 64.125 63.607 0.518 RESID 359 (S): H 7.677 7.677 7.621 0.056 RESID 360 (T): N 112.795 112.795 114.790 -1.995 RESID 360 (T): HA 4.799 4.799 4.531 0.268 RESID 360 (T): C 175.953 175.953 173.894 2.059 RESID 360 (T): CA 60.587 60.587 61.612 -1.025 RESID 360 (T): CB 72.208 72.208 68.214 3.994 RESID 360 (T): H 7.314 7.314 8.036 -0.722 RESID 361 (F): N 121.665 121.665 123.024 -1.359 RESID 361 (F): HA 4.439 4.439 4.407 0.032 RESID 361 (F): C 176.895 176.895 175.545 1.350 RESID 361 (F): CA 60.533 60.533 59.884 0.649 RESID 361 (F): CB 38.977 38.977 39.391 -0.414 RESID 361 (F): H 8.885 8.885 7.799 1.086 RESID 362 (D): N 115.767 115.767 117.190 -1.423 RESID 362 (D): HA 4.477 4.477 4.709 -0.232 RESID 362 (D): C 177.384 177.384 176.698 0.686 RESID 362 (D): CA 52.796 52.796 55.038 -2.242 RESID 362 (D): CB 40.833 40.833 41.358 -0.525 RESID 362 (D): H 8.132 8.132 8.322 -0.190 RESID 363 (G): N 110.670 110.670 108.201 2.469 RESID 363 (G): C 173.237 173.237 173.019 0.218 RESID 363 (G): CA 46.605 46.605 44.907 1.698 RESID 363 (G): H 7.823 7.823 8.080 -0.257 RESID 364 (R): N 114.890 114.890 118.172 -3.282 RESID 364 (R): HA 5.625 5.625 4.458 1.167 RESID 364 (R): C 175.916 175.916 174.053 1.863 RESID 364 (R): CA 53.868 53.868 55.175 -1.307 RESID 364 (R): CB 34.307 34.307 32.061 2.246 RESID 364 (R): H 7.269 7.269 8.042 -0.773 RESID 365 (M): N 118.995 118.995 118.571 0.424 RESID 365 (M): HA 5.059 5.059 4.961 0.098 RESID 365 (M): C 176.445 176.445 174.287 2.158 RESID 365 (M): CA 56.977 56.977 54.698 2.279 RESID 365 (M): CB 40.577 40.577 37.616 2.961 RESID 365 (M): H 8.714 8.714 8.589 0.125 RESID 366 (R): N 121.877 121.877 121.565 0.312 RESID 366 (R): HA 4.769 4.769 4.818 -0.049 RESID 366 (R): C 178.544 178.544 177.099 1.445 RESID 366 (R): CA 55.396 55.396 55.303 0.093 RESID 366 (R): CB 31.672 31.672 32.078 -0.406 RESID 366 (R): H 9.010 9.010 8.852 0.158 RESID 367 (L): N 123.889 123.889 123.366 0.523 RESID 367 (L): HA 3.578 3.578 3.657 -0.079 RESID 367 (L): C 177.691 177.691 177.237 0.454 RESID 367 (L): CA 59.229 59.229 58.101 1.128 RESID 367 (L): CB 41.867 41.867 41.604 0.263 RESID 367 (L): H 9.188 9.188 8.917 0.271 RESID 368 (N): N 112.003 112.003 115.776 -3.773 RESID 368 (N): HA 4.139 4.139 4.573 -0.434 RESID 368 (N): C 177.997 177.997 177.518 0.479 RESID 368 (N): CA 56.656 56.656 56.689 -0.033 RESID 368 (N): CB 38.019 38.019 37.377 0.642 RESID 368 (N): H 8.495 8.495 8.571 -0.076 RESID 369 (E): N 118.127 118.127 120.543 -2.416 RESID 369 (E): HA 4.217 4.217 4.211 0.006 RESID 369 (E): C 179.542 179.542 178.940 0.602 RESID 369 (E): CA 59.243 59.243 58.876 0.367 RESID 369 (E): CB 29.696 29.696 29.222 0.474 RESID 369 (E): H 7.138 7.138 7.410 -0.272 RESID 370 (I): N 124.298 124.298 120.631 3.667 RESID 370 (I): HA 3.856 3.856 3.704 0.152 RESID 370 (I): C 179.098 179.098 178.375 0.723 RESID 370 (I): CA 66.383 66.383 65.588 0.795 RESID 370 (I): CB 38.318 38.318 37.553 0.765 RESID 370 (I): H 7.828 7.828 8.356 -0.528 RESID 371 (Y): N 117.604 117.604 117.845 -0.241 RESID 371 (Y): HA 4.594 4.594 4.268 0.326 RESID 371 (Y): C 178.123 178.123 178.640 -0.517 RESID 371 (Y): CA 58.344 58.344 60.470 -2.126 RESID 371 (Y): CB 36.882 36.882 37.122 -0.240 RESID 371 (Y): H 7.977 7.977 7.369 0.608 RESID 372 (N): N 115.807 115.807 118.441 -2.634 RESID 372 (N): HA 4.621 4.621 4.522 0.099 RESID 372 (N): C 177.792 177.792 177.582 0.210 RESID 372 (N): CA 56.306 56.306 57.027 -0.721 RESID 372 (N): CB 38.618 38.618 38.394 0.224 RESID 372 (N): H 8.144 8.144 8.010 0.134 RESID 373 (W): N 124.052 124.052 123.449 0.603 RESID 373 (W): HA 4.005 4.005 4.281 -0.276 RESID 373 (W): C 180.002 180.002 177.668 2.334 RESID 373 (W): CA 63.283 63.283 62.514 0.769 RESID 373 (W): CB 29.816 29.816 29.181 0.635 RESID 373 (W): H 8.656 8.656 8.510 0.146 RESID 374 (F): N 121.997 121.997 117.779 4.218 RESID 374 (F): HA 3.716 3.716 3.922 -0.206 RESID 374 (F): C 177.068 177.068 178.257 -1.189 RESID 374 (F): CA 62.874 62.874 62.300 0.574 RESID 374 (F): CB 40.175 40.175 38.444 1.731 RESID 374 (F): H 8.792 8.792 8.264 0.528 RESID 375 (A): N 116.174 116.174 121.593 -5.419 RESID 375 (A): HA 3.653 3.653 4.170 -0.517 RESID 375 (A): C 178.979 178.979 178.871 0.108 RESID 375 (A): CA 54.699 54.699 54.989 -0.290 RESID 375 (A): CB 19.338 19.338 18.715 0.623 RESID 375 (A): H 7.781 7.781 8.506 -0.725 RESID 376 (S): N 109.577 109.577 113.169 -3.592 RESID 376 (S): HA 4.247 4.247 4.267 -0.020 RESID 376 (S): C 175.310 175.310 176.247 -0.937 RESID 376 (S): CA 60.568 60.568 61.056 -0.487 RESID 376 (S): CB 64.694 64.694 63.293 1.401 RESID 376 (S): H 7.909 7.909 8.214 -0.305 RESID 377 (N): N 114.898 114.898 117.714 -2.816 RESID 377 (N): HA 4.476 4.476 4.414 0.062 RESID 377 (N): C 174.184 174.184 175.351 -1.167 RESID 377 (N): CA 54.752 54.752 54.332 0.420 RESID 377 (N): CB 40.661 40.661 39.309 1.352 RESID 377 (N): H 7.405 7.405 8.035 -0.630 RESID 378 (V): N 121.731 121.731 120.986 0.745 RESID 378 (V): HA 4.640 4.640 4.561 0.079 RESID 378 (V): C 174.265 174.265 174.386 -0.121 RESID 378 (V): CA 59.347 59.347 59.316 0.032 RESID 378 (V): CB 33.127 33.127 33.499 -0.372 RESID 378 (V): H 7.633 7.633 7.684 -0.051 RESID 379 (P): HA 4.154 4.154 4.273 -0.119 RESID 379 (P): C 177.422 177.422 177.968 -0.546 RESID 379 (P): CA 66.261 66.261 65.152 1.109 RESID 379 (P): CB 32.322 32.322 32.046 0.276 RESID 380 (Y): N 116.348 116.348 118.232 -1.884 RESID 380 (Y): HA 3.864 3.864 4.059 -0.195 RESID 380 (Y): C 177.491 177.491 175.726 1.765 RESID 380 (Y): CA 62.069 62.069 60.842 1.227 RESID 380 (Y): CB 40.234 40.234 37.868 2.366 RESID 380 (Y): H 8.530 8.530 7.963 0.567 RESID 381 (F): N 115.378 115.378 114.621 0.757 RESID 381 (F): HA 3.678 3.678 3.953 -0.275 RESID 381 (F): C 178.253 178.253 178.509 -0.256 RESID 381 (F): CA 60.595 60.595 58.637 1.958 RESID 381 (F): CB 37.421 37.421 38.420 -0.999 RESID 381 (F): H 7.065 7.065 7.236 -0.171 RESID 382 (G): N 107.322 107.322 108.257 -0.935 RESID 382 (G): C 175.114 175.114 175.965 -0.851 RESID 382 (G): CA 47.972 47.972 47.089 0.883 RESID 382 (G): H 8.176 8.176 8.324 -0.148 RESID 383 (N): N 116.030 116.030 116.949 -0.919 RESID 383 (N): HA 4.921 4.921 4.685 0.236 RESID 383 (N): C 175.370 175.370 175.566 -0.196 RESID 383 (N): CA 53.439 53.439 53.502 -0.063 RESID 383 (N): CB 39.695 39.695 38.602 1.093 RESID 383 (N): H 7.458 7.458 7.546 -0.088 RESID 384 (R): N 123.074 123.074 118.654 4.420 RESID 384 (R): HA 4.751 4.751 4.713 0.038 RESID 384 (R): C 176.031 176.031 176.585 -0.554 RESID 384 (R): CA 55.074 55.074 55.382 -0.308 RESID 384 (R): CB 31.074 31.074 31.055 0.019 RESID 384 (R): H 7.876 7.876 7.868 0.008 RESID 385 (T): N 108.028 108.028 112.771 -4.743 RESID 385 (T): HA 4.590 4.590 4.379 0.211 RESID 385 (T): C 176.794 176.794 174.457 2.337 RESID 385 (T): CA 62.846 62.846 63.095 -0.249 RESID 385 (T): CB 70.771 70.771 68.962 1.809 RESID 385 (T): H 7.778 7.778 7.631 0.147 RESID 386 (S): N 119.570 119.570 117.553 2.017 RESID 386 (S): C 175.890 175.890 175.458 0.432 RESID 386 (S): CA 58.671 58.671 57.416 1.255 RESID 386 (S): CB 64.604 64.604 64.593 0.011 RESID 386 (S): H 8.386 8.386 7.611 0.775 RESID 387 (Q): HA 3.872 3.872 3.924 -0.052 RESID 387 (Q): C 178.290 178.290 177.859 0.431 RESID 387 (Q): CA 60.266 60.266 59.704 0.562 RESID 387 (Q): CB 28.349 28.349 28.848 -0.499 RESID 388 (E): N 116.821 116.821 117.341 -0.520 RESID 388 (E): HA 4.118 4.118 4.164 -0.046 RESID 388 (E): C 179.055 179.055 178.622 0.433 RESID 388 (E): CA 59.576 59.576 58.511 1.065 RESID 388 (E): CB 29.802 29.802 29.209 0.593 RESID 388 (E): H 8.851 8.851 8.734 0.117 RESID 389 (Q): N 116.070 116.070 117.391 -1.321 RESID 389 (Q): HA 4.336 4.336 4.283 0.053 RESID 389 (Q): C 177.801 177.801 177.416 0.385 RESID 389 (Q): CA 57.647 57.647 57.884 -0.237 RESID 389 (Q): CB 29.677 29.677 29.124 0.553 RESID 389 (Q): H 7.634 7.634 8.239 -0.605 RESID 390 (S): N 113.349 113.349 113.484 -0.135 RESID 390 (S): HA 4.217 4.217 4.764 -0.547 RESID 390 (S): C 174.713 174.713 175.184 -0.471 RESID 390 (S): CA 59.242 59.242 59.741 -0.499 RESID 390 (S): CB 65.382 65.382 64.480 0.902 RESID 390 (S): H 8.232 8.232 8.024 0.208 RESID 391 (A): N 124.819 124.819 125.120 -0.301 RESID 391 (A): HA 3.716 3.716 3.727 -0.011 RESID 391 (A): C 180.395 180.395 179.099 1.296 RESID 391 (A): CA 55.690 55.690 55.292 0.398 RESID 391 (A): CB 18.320 18.320 17.981 0.339 RESID 391 (A): H 7.064 7.064 7.530 -0.466 RESID 392 (G): N 104.842 104.842 105.688 -0.846 RESID 392 (G): C 176.871 176.871 175.807 1.064 RESID 392 (G): CA 47.597 47.597 46.723 0.874 RESID 392 (G): H 8.290 8.290 8.729 -0.439 RESID 393 (W): N 122.918 122.918 120.302 2.616 RESID 393 (W): HA 4.754 4.754 4.602 0.152 RESID 393 (W): C 179.303 179.303 177.732 1.571 RESID 393 (W): CA 59.469 59.469 57.201 2.268 RESID 393 (W): CB 30.214 30.214 28.358 1.856 RESID 393 (W): H 8.078 8.078 7.397 0.681 RESID 394 (K): N 123.722 123.722 121.165 2.557 RESID 394 (K): HA 3.394 3.394 3.300 0.094 RESID 394 (K): C 179.354 179.354 178.846 0.508 RESID 394 (K): CA 60.863 60.863 60.246 0.617 RESID 394 (K): CB 31.732 31.732 31.339 0.393 RESID 394 (K): H 7.719 7.719 7.673 0.046 RESID 395 (N): N 118.036 118.036 117.430 0.606 RESID 395 (N): HA 4.255 4.255 4.431 -0.176 RESID 395 (N): C 178.194 178.194 177.526 0.668 RESID 395 (N): CA 56.763 56.763 56.549 0.214 RESID 395 (N): CB 38.798 38.798 38.305 0.493 RESID 395 (N): H 7.679 7.679 8.087 -0.408 RESID 396 (S): N 117.816 117.816 116.695 1.121 RESID 396 (S): HA 4.119 4.119 4.216 -0.097 RESID 396 (S): C 177.682 177.682 176.337 1.345 RESID 396 (S): CA 63.167 63.167 61.958 1.209 RESID 396 (S): CB 62.449 62.449 63.054 -0.605 RESID 396 (S): H 8.228 8.228 7.671 0.557 RESID 397 (I): N 125.811 125.811 122.934 2.877 RESID 397 (I): HA 3.253 3.253 3.848 -0.595 RESID 397 (I): C 176.616 176.616 177.746 -1.130 RESID 397 (I): CA 67.027 67.027 65.258 1.769 RESID 397 (I): CB 38.318 38.318 37.773 0.545 RESID 397 (I): H 8.036 8.036 8.209 -0.173 RESID 398 (R): N 118.284 118.284 119.374 -1.090 RESID 398 (R): HA 3.642 3.642 3.900 -0.258 RESID 398 (R): C 179.268 179.268 178.446 0.822 RESID 398 (R): CA 60.890 60.890 58.834 2.056 RESID 398 (R): CB 30.236 30.236 29.342 0.894 RESID 398 (R): H 7.799 7.799 8.473 -0.674 RESID 399 (H): N 118.053 118.053 117.249 0.804 RESID 399 (H): HA 4.320 4.320 4.321 -0.001 RESID 399 (H): C 177.716 177.716 176.252 1.464 RESID 399 (H): CA 59.335 59.335 59.501 -0.166 RESID 399 (H): CB 30.475 30.475 29.847 0.628 RESID 399 (H): H 8.589 8.589 7.914 0.675 RESID 400 (N): N 117.586 117.586 116.688 0.898 RESID 400 (N): HA 4.237 4.237 4.432 -0.195 RESID 400 (N): C 177.187 177.187 178.096 -0.909 RESID 400 (N): CA 57.995 57.995 55.549 2.446 RESID 400 (N): CB 40.893 40.893 38.677 2.216 RESID 400 (N): H 7.942 7.942 7.473 0.469 RESID 401 (L): N 119.911 119.911 120.438 -0.527 RESID 401 (L): HA 3.774 3.774 4.175 -0.401 RESID 401 (L): C 176.779 176.779 178.343 -1.564 RESID 401 (L): CA 57.728 57.728 58.724 -0.995 RESID 401 (L): CB 40.896 40.896 42.042 -1.146 RESID 401 (L): H 7.932 7.932 8.044 -0.112 RESID 402 (S): N 109.619 109.619 110.180 -0.561 RESID 402 (S): HA 4.464 4.464 4.805 -0.341 RESID 402 (S): C 175.363 175.363 175.213 0.150 RESID 402 (S): CA 60.319 60.319 57.814 2.505 RESID 402 (S): CB 64.724 64.724 63.703 1.021 RESID 402 (S): H 7.136 7.136 7.629 -0.493 RESID 403 (L): N 121.043 121.043 118.282 2.761 RESID 403 (L): HA 4.285 4.285 4.154 0.131 RESID 403 (L): C 177.566 177.566 176.667 0.899 RESID 403 (L): CA 56.110 56.110 55.968 0.142 RESID 403 (L): CB 43.809 43.809 41.467 2.342 RESID 403 (L): H 7.454 7.454 7.207 0.247 RESID 404 (H): HA 4.762 4.762 4.764 -0.002 RESID 404 (H): CB 30.214 30.214 33.283 -3.069 RESID 405 (S): HA 4.437 4.437 4.544 -0.107 RESID 405 (S): C 174.325 174.325 174.914 -0.589 RESID 405 (S): CA 59.944 59.944 59.626 0.318 RESID 405 (S): CB 63.285 63.285 62.984 0.301 RESID 406 (R): N 119.643 119.643 119.181 0.462 RESID 406 (R): HA 3.985 3.985 4.344 -0.359 RESID 406 (R): C 175.091 175.091 174.710 0.381 RESID 406 (R): CA 57.995 57.995 56.143 1.852 RESID 406 (R): CB 31.313 31.313 29.760 1.553 RESID 406 (R): H 7.695 7.695 8.152 -0.457 RESID 407 (F): N 117.424 117.424 121.722 -4.298 RESID 407 (F): HA 5.638 5.638 4.926 0.712 RESID 407 (F): C 174.790 174.790 173.437 1.353 RESID 407 (F): CA 55.663 55.663 55.828 -0.165 RESID 407 (F): CB 42.091 42.091 41.907 0.184 RESID 407 (F): H 8.113 8.113 7.379 0.734 RESID 408 (M): N 120.470 120.470 125.623 -5.153 RESID 408 (M): HA 4.962 4.962 4.192 0.770 RESID 408 (M): CA 54.491 54.491 53.198 1.293 RESID 408 (M): CB 37.012 37.012 35.534 1.478 RESID 408 (M): H 9.525 9.525 7.540 1.985 RESID 409 (R): N 124.783 124.783 122.973 1.810 RESID 409 (R): HA 4.233 4.233 4.228 0.005 RESID 409 (R): CA 54.491 54.491 55.068 -0.577 RESID 409 (R): CB 31.509 31.509 30.570 0.939 RESID 409 (R): H 8.207 8.207 7.876 0.331 RESID 410 (I): N 125.761 125.761 126.392 -0.631 RESID 410 (I): HA 4.219 4.219 4.364 -0.145 RESID 410 (I): CA 59.994 59.994 60.119 -0.125 RESID 410 (I): CB 39.601 39.601 40.007 -0.406 RESID 410 (I): H 8.898 8.898 8.095 0.803 RESID 411 (Q): N 124.638 124.638 128.511 -3.873 RESID 411 (Q): HA 4.492 4.492 4.525 -0.033 RESID 411 (Q): C 175.363 175.363 174.422 0.941 RESID 411 (Q): CA 55.662 55.662 53.101 2.561 RESID 411 (Q): CB 30.834 30.834 30.363 0.471 RESID 411 (Q): H 8.484 8.484 8.569 -0.085 RESID 412 (N): N 121.426 121.426 123.466 -2.040 RESID 412 (N): HA 4.715 4.715 4.615 0.100 RESID 412 (N): C 175.040 175.040 174.740 0.300 RESID 412 (N): CA 53.359 53.359 53.604 -0.245 RESID 412 (N): CB 39.636 39.636 39.180 0.456 RESID 412 (N): H 8.490 8.490 8.267 0.223 RESID 413 (E): N 121.627 121.627 126.410 -4.783 RESID 413 (E): HA 4.312 4.312 4.307 0.005 RESID 413 (E): C 176.948 176.948 177.355 -0.407 RESID 413 (E): CA 57.164 57.164 57.041 0.123 RESID 413 (E): CB 30.355 30.355 29.625 0.730 RESID 413 (E): H 8.599 8.599 8.375 0.224 RESID 414 (G): N 109.886 109.886 109.039 0.847 RESID 414 (G): C 174.022 174.022 173.489 0.533 RESID 414 (G): CA 45.346 45.346 44.694 0.652 RESID 414 (G): H 8.361 8.361 8.693 -0.332 RESID 415 (A): N 123.964 123.964 121.957 2.007 RESID 415 (A): HA 4.305 4.305 4.798 -0.493 RESID 415 (A): C 178.680 178.680 176.437 2.243 RESID 415 (A): CA 53.090 53.090 51.707 1.383 RESID 415 (A): CB 19.278 19.278 21.051 -1.773 RESID 415 (A): H 8.303 8.303 7.409 0.894 RESID 416 (G): N 108.791 108.791 107.237 1.554 RESID 416 (G): C 174.696 174.696 175.446 -0.750 RESID 416 (G): CA 45.989 45.989 46.294 -0.305 RESID 416 (G): H 8.490 8.490 8.577 -0.087 RESID 417 (K): N 119.953 119.953 119.534 0.419 RESID 417 (K): HA 4.348 4.348 4.308 0.040 RESID 417 (K): C 176.718 176.718 176.705 0.013 RESID 417 (K): CA 56.258 56.258 55.777 0.481 RESID 417 (K): CB 33.049 33.049 32.326 0.723 RESID 417 (K): H 8.068 8.068 8.133 -0.065 RESID 418 (S): N 116.367 116.367 114.937 1.430 RESID 418 (S): HA 4.470 4.470 4.045 0.425 RESID 418 (S): C 173.638 173.638 172.980 0.658 RESID 418 (S): CA 58.544 58.544 57.314 1.230 RESID 418 (S): CB 64.604 64.604 62.232 2.372 RESID 418 (S): H 8.139 8.139 8.183 -0.044 RESID 419 (S): N 116.861 116.861 116.803 0.058 RESID 419 (S): HA 4.698 4.698 4.506 0.192 RESID 419 (S): C 174.344 174.344 173.845 0.499 RESID 419 (S): CA 58.456 58.456 57.307 1.149 RESID 419 (S): CB 65.442 65.442 63.778 1.665 RESID 419 (S): H 8.096 8.096 7.334 0.762 RESID 420 (W): N 121.956 121.956 123.770 -1.814 RESID 420 (W): HA 4.731 4.731 4.893 -0.162 RESID 420 (W): C 175.034 175.034 175.094 -0.060 RESID 420 (W): CA 57.007 57.007 56.328 0.679 RESID 420 (W): CB 32.803 32.803 31.663 1.140 RESID 420 (W): H 8.526 8.526 8.885 -0.359 RESID 421 (W): HA 5.300 5.300 5.279 0.021 RESID 421 (W): CA 57.081 57.081 57.091 -0.010 RESID 421 (W): CB 31.509 31.509 32.128 -0.619 RESID 422 (V): N 112.446 112.446 121.768 -9.322 RESID 422 (V): HA 5.206 5.206 4.622 0.584 RESID 422 (V): C 176.095 176.095 173.897 2.198 RESID 422 (V): CA 59.302 59.302 59.251 0.051 RESID 422 (V): CB 37.335 37.335 35.747 1.588 RESID 422 (V): H 8.947 8.947 8.256 0.691 RESID 423 (I): N 121.997 121.997 121.332 0.665 RESID 423 (I): HA 4.552 4.552 4.321 0.231 RESID 423 (I): C 175.733 175.733 175.824 -0.091 RESID 423 (I): CA 61.023 61.023 60.200 0.823 RESID 423 (I): CB 38.977 38.977 39.593 -0.616 RESID 423 (I): H 8.792 8.792 8.192 0.600 RESID 424 (N): N 126.653 126.653 127.080 -0.427 RESID 424 (N): HA 4.761 4.761 4.866 -0.105 RESID 424 (N): C 174.915 174.915 174.943 -0.028 RESID 424 (N): CA 50.931 50.931 50.666 0.265 RESID 424 (N): CB 39.277 39.277 38.999 0.278 RESID 424 (N): H 8.744 8.744 8.622 0.122 RESID 425 (P): HA 4.363 4.363 4.322 0.041 RESID 425 (P): C 176.912 176.912 177.812 -0.900 RESID 425 (P): CA 64.066 64.066 65.091 -1.025 RESID 425 (P): CB 32.750 32.750 31.916 0.834 RESID 426 (D): N 118.148 118.148 118.801 -0.653 RESID 426 (D): HA 4.623 4.623 4.457 0.166 RESID 426 (D): C 175.814 175.814 176.260 -0.446 RESID 426 (D): CA 54.511 54.511 55.115 -0.604 RESID 426 (D): CB 41.552 41.552 40.829 0.723 RESID 426 (D): H 7.864 7.864 8.000 -0.136 RESID 427 (A): N 123.416 123.416 120.533 2.883 RESID 427 (A): HA 4.239 4.239 4.424 -0.185 RESID 427 (A): C 177.400 177.400 177.482 -0.082 RESID 427 (A): CA 52.581 52.581 52.147 0.434 RESID 427 (A): CB 19.398 19.398 19.034 0.364 RESID 427 (A): H 7.550 7.550 7.276 0.274 RESID 428 (K): N 121.997 121.997 120.441 1.556 RESID 428 (K): HA 4.580 4.580 4.628 -0.048 RESID 428 (K): C 174.607 174.607 174.767 -0.160 RESID 428 (K): CA 54.491 54.491 54.036 0.455 RESID 428 (K): CB 32.803 32.803 32.643 0.160 RESID 428 (K): H 8.124 8.124 7.390 0.734 RESID 429 (P): HA 4.426 4.426 4.530 -0.104 RESID 429 (P): C 177.695 177.695 177.739 -0.044 RESID 429 (P): CA 63.719 63.719 62.769 0.951 RESID 429 (P): CB 32.391 32.391 32.264 0.127 RESID 430 (G): N 109.390 109.390 107.484 1.906 RESID 430 (G): C 174.142 174.142 174.006 0.136 RESID 430 (G): CA 45.426 45.426 45.030 0.396 RESID 430 (G): H 8.477 8.477 8.180 0.297 RESID 431 (R): N 120.364 120.364 118.173 2.191 RESID 431 (R): HA 4.343 4.343 4.630 -0.287 RESID 431 (R): C 176.022 176.022 175.214 0.808 RESID 431 (R): CA 56.065 56.065 54.786 1.279 RESID 431 (R): CB 31.193 31.193 30.863 0.330 RESID 431 (R): H 8.153 8.153 8.054 0.099 RESID 432 (N): N 121.167 121.167 118.582 2.585 RESID 432 (N): HA 4.976 4.976 5.066 -0.090 RESID 432 (N): CA 51.578 51.578 50.635 0.944 RESID 432 (N): CB 39.277 39.277 38.845 0.432 RESID 432 (N): H 8.574 8.574 8.429 0.145 RESID 433 (P): HA 4.426 4.426 4.415 0.011 RESID 433 (P): C 177.031 177.031 176.356 0.675 RESID 433 (P): CA 63.692 63.692 63.190 0.502 RESID 433 (P): CB 32.391 32.391 32.349 0.042 RESID 434 (R): N 120.613 120.613 125.198 -4.585 RESID 434 (R): HA 4.339 4.339 4.254 0.085 RESID 434 (R): C 176.513 176.513 176.626 -0.113 RESID 434 (R): CA 56.562 56.562 55.516 1.046 RESID 434 (R): CB 30.954 30.954 30.780 0.174 RESID 434 (R): H 8.327 8.327 8.421 -0.094 RESID 435 (R): N 122.190 122.190 122.801 -0.611 RESID 435 (R): HA 4.344 4.344 4.261 0.083 RESID 435 (R): C 176.266 176.266 176.405 -0.139 RESID 435 (R): CA 56.351 56.351 55.692 0.659 RESID 435 (R): CB 31.119 31.119 29.130 1.989 RESID 435 (R): H 8.243 8.243 8.596 -0.353 RESID 436 (Q): N 122.119 122.119 123.459 -1.340 RESID 436 (Q): HA 4.342 4.342 4.214 0.128 RESID 436 (Q): C 176.022 176.022 175.598 0.424 RESID 436 (Q): CA 56.039 56.039 56.734 -0.695 RESID 436 (Q): CB 29.816 29.816 27.752 2.064 RESID 436 (Q): H 8.431 8.431 8.746 -0.315 RESID 437 (R): N 122.860 122.860 125.699 -2.839 RESID 437 (R): HA 4.338 4.338 4.626 -0.288 RESID 437 (R): C 176.402 176.402 175.486 0.916 RESID 437 (R): CA 56.629 56.629 55.265 1.364 RESID 437 (R): CB 31.074 31.074 30.944 0.130 RESID 437 (R): H 8.480 8.480 8.133 0.347 RESID 438 (S): N 117.240 117.240 119.844 -2.604 RESID 438 (S): HA 4.467 4.467 4.502 -0.035 RESID 438 (S): C 174.389 174.389 173.778 0.611 RESID 438 (S): CA 58.522 58.522 58.755 -0.233 RESID 438 (S): CB 64.364 64.364 61.896 2.468 RESID 438 (S): H 8.390 8.390 8.677 -0.287 RESID 439 (A): N 126.108 126.108 127.255 -1.147 RESID 439 (A): HA 4.399 4.399 4.380 0.019 RESID 439 (A): C 177.887 177.887 175.572 2.315 RESID 439 (A): CA 52.984 52.984 51.752 1.232 RESID 439 (A): CB 19.757 19.757 20.332 -0.575 RESID 439 (A): H 8.446 8.446 7.888 0.558 RESID 440 (T): N 112.958 112.958 117.525 -4.567 RESID 440 (T): HA 4.339 4.339 4.363 -0.024 RESID 440 (T): C 174.432 174.432 173.850 0.582 RESID 440 (T): CA 61.989 61.989 63.292 -1.303 RESID 440 (T): CB 70.292 70.292 68.776 1.516 RESID 440 (T): H 8.090 8.090 8.401 -0.311 RESID 441 (L): N 124.863 124.863 127.734 -2.871 RESID 441 (L): HA 4.397 4.397 4.526 -0.129 RESID 441 (L): C 176.342 176.342 175.687 0.655 RESID 441 (L): CA 55.503 55.503 55.447 0.056 RESID 441 (L): CB 42.630 42.630 42.666 -0.036 RESID 441 (L): H 8.232 8.232 8.340 -0.108 N HA C CA CB H RESID 344 (W): 3.947 0.006 -1.158 -0.342 -1.078 1.838 RESID 345 (G): 5.102 ----- -0.721 -0.801 ----- -0.565 RESID 346 (A): -3.035 -0.554 0.998 0.866 0.576 0.032 RESID 347 (E): -1.452 -0.008 -0.183 1.838 0.877 0.331 RESID 348 (S): 3.750 -0.318 -0.494 -0.312 0.728 0.646 RESID 349 (Y): -4.873 -0.396 0.974 1.782 2.098 -0.474 RESID 350 (S): -2.495 -0.274 0.675 0.704 0.354 -0.461 RESID 351 (D): 0.410 -0.086 1.346 0.316 0.266 -0.236 RESID 352 (L): 1.544 -0.027 -1.116 0.745 1.673 0.130 RESID 353 (I): -0.496 -0.125 -0.097 0.477 0.719 -0.210 RESID 354 (A): -2.126 0.010 -0.216 0.715 -0.081 -0.015 RESID 355 (K): -0.256 -0.106 0.282 1.428 0.969 0.261 RESID 356 (A): 1.633 -0.467 1.448 0.306 -0.193 0.229 RESID 357 (L): -0.536 -0.312 0.336 1.371 0.642 0.015 RESID 358 (K): -2.384 0.183 -2.240 -1.240 0.643 -0.047 RESID 359 (S): 0.787 -0.019 -0.653 0.001 0.518 0.056 RESID 360 (T): -1.995 0.268 2.059 -1.025 3.994 -0.722 RESID 361 (F): -1.359 0.032 1.350 0.649 -0.414 1.086 RESID 362 (D): -1.423 -0.232 0.686 -2.242 -0.525 -0.190 RESID 363 (G): 2.469 ----- 0.218 1.698 ----- -0.257 RESID 364 (R): -3.282 1.167 1.863 -1.307 2.246 -0.773 RESID 365 (M): 0.424 0.098 2.158 2.279 2.961 0.125 RESID 366 (R): 0.312 -0.049 1.445 0.093 -0.406 0.158 RESID 367 (L): 0.523 -0.079 0.454 1.128 0.263 0.271 RESID 368 (N): -3.773 -0.434 0.479 -0.033 0.642 -0.076 RESID 369 (E): -2.416 0.006 0.602 0.367 0.474 -0.272 RESID 370 (I): 3.667 0.152 0.723 0.795 0.765 -0.528 RESID 371 (Y): -0.241 0.326 -0.517 -2.126 -0.240 0.608 RESID 372 (N): -2.634 0.099 0.210 -0.721 0.224 0.134 RESID 373 (W): 0.603 -0.276 2.334 0.769 0.635 0.146 RESID 374 (F): 4.218 -0.206 -1.189 0.574 1.731 0.528 RESID 375 (A): -5.419 -0.517 0.108 -0.290 0.623 -0.725 RESID 376 (S): -3.592 -0.020 -0.937 -0.487 1.401 -0.305 RESID 377 (N): -2.816 0.062 -1.167 0.420 1.352 -0.630 RESID 378 (V): 0.745 0.079 -0.121 0.032 -0.372 -0.051 RESID 379 (P): ----- -0.119 -0.546 1.109 0.276 ----- RESID 380 (Y): -1.884 -0.195 1.765 1.227 2.366 0.567 RESID 381 (F): 0.757 -0.275 -0.256 1.958 -0.999 -0.171 RESID 382 (G): -0.935 ----- -0.851 0.883 ----- -0.148 RESID 383 (N): -0.919 0.236 -0.196 -0.063 1.093 -0.088 RESID 384 (R): 4.420 0.038 -0.554 -0.308 0.019 0.008 RESID 385 (T): -4.743 0.211 2.337 -0.249 1.809 0.147 RESID 386 (S): 2.017 ----- 0.432 1.255 0.011 0.775 RESID 387 (Q): ----- -0.052 0.431 0.562 -0.499 ----- RESID 388 (E): -0.520 -0.046 0.433 1.065 0.593 0.117 RESID 389 (Q): -1.321 0.053 0.385 -0.237 0.553 -0.605 RESID 390 (S): -0.135 -0.547 -0.471 -0.499 0.902 0.208 RESID 391 (A): -0.301 -0.011 1.296 0.398 0.339 -0.466 RESID 392 (G): -0.846 ----- 1.064 0.874 ----- -0.439 RESID 393 (W): 2.616 0.152 1.571 2.268 1.856 0.681 RESID 394 (K): 2.557 0.094 0.508 0.617 0.393 0.046 RESID 395 (N): 0.606 -0.176 0.668 0.214 0.493 -0.408 RESID 396 (S): 1.121 -0.097 1.345 1.209 -0.605 0.557 RESID 397 (I): 2.877 -0.595 -1.130 1.769 0.545 -0.173 RESID 398 (R): -1.090 -0.258 0.822 2.056 0.894 -0.674 RESID 399 (H): 0.804 -0.001 1.464 -0.166 0.628 0.675 RESID 400 (N): 0.898 -0.195 -0.909 2.446 2.216 0.469 RESID 401 (L): -0.527 -0.401 -1.564 -0.995 -1.146 -0.112 RESID 402 (S): -0.561 -0.341 0.150 2.505 1.021 -0.493 RESID 403 (L): 2.761 0.131 0.899 0.142 2.342 0.247 RESID 404 (H): ----- -0.002 ----- ----- -3.069 ----- RESID 405 (S): ----- -0.107 -0.589 0.318 0.301 ----- RESID 406 (R): 0.462 -0.359 0.381 1.852 1.553 -0.457 RESID 407 (F): -4.298 0.712 1.353 -0.165 0.184 0.734 RESID 408 (M): -5.153 0.770 ----- 1.293 1.478 1.985 RESID 409 (R): 1.810 0.005 ----- -0.577 0.939 0.331 RESID 410 (I): -0.631 -0.145 ----- -0.125 -0.406 0.803 RESID 411 (Q): -3.873 -0.033 0.941 2.561 0.471 -0.085 RESID 412 (N): -2.040 0.100 0.300 -0.245 0.456 0.223 RESID 413 (E): -4.783 0.005 -0.407 0.123 0.730 0.224 RESID 414 (G): 0.847 ----- 0.533 0.652 ----- -0.332 RESID 415 (A): 2.007 -0.493 2.243 1.383 -1.773 0.894 RESID 416 (G): 1.554 ----- -0.750 -0.305 ----- -0.087 RESID 417 (K): 0.419 0.040 0.013 0.481 0.723 -0.065 RESID 418 (S): 1.430 0.425 0.658 1.230 2.372 -0.044 RESID 419 (S): 0.058 0.192 0.499 1.149 1.665 0.762 RESID 420 (W): -1.814 -0.162 -0.060 0.679 1.140 -0.359 RESID 421 (W): ----- 0.021 ----- -0.010 -0.619 ----- RESID 422 (V): -9.322 0.584 2.198 0.051 1.588 0.691 RESID 423 (I): 0.665 0.231 -0.091 0.823 -0.616 0.600 RESID 424 (N): -0.427 -0.105 -0.028 0.265 0.278 0.122 RESID 425 (P): ----- 0.041 -0.900 -1.025 0.834 ----- RESID 426 (D): -0.653 0.166 -0.446 -0.604 0.723 -0.136 RESID 427 (A): 2.883 -0.185 -0.082 0.434 0.364 0.274 RESID 428 (K): 1.556 -0.048 -0.160 0.455 0.160 0.734 RESID 429 (P): ----- -0.104 -0.044 0.951 0.127 ----- RESID 430 (G): 1.906 ----- 0.136 0.396 ----- 0.297 RESID 431 (R): 2.191 -0.287 0.808 1.279 0.330 0.099 RESID 432 (N): 2.585 -0.090 ----- 0.944 0.432 0.145 RESID 433 (P): ----- 0.011 0.675 0.502 0.042 ----- RESID 434 (R): -4.585 0.085 -0.113 1.046 0.174 -0.094 RESID 435 (R): -0.611 0.083 -0.139 0.659 1.989 -0.353 RESID 436 (Q): -1.340 0.128 0.424 -0.695 2.064 -0.315 RESID 437 (R): -2.839 -0.288 0.916 1.364 0.130 0.347 RESID 438 (S): -2.604 -0.035 0.611 -0.233 2.468 -0.287 RESID 439 (A): -1.147 0.019 2.315 1.232 -0.575 0.558 RESID 440 (T): -4.567 -0.024 0.582 -1.303 1.516 -0.311 RESID 441 (L): -2.871 -0.129 0.655 0.056 -0.036 -0.108 DATA CS_STAT_INFO N RMS: 2.631 ppm Count: 90 Average Difference: 0.467 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 91 Average Difference: 0.038 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 93 Average Difference: -0.315 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 98 Average Difference: -0.469 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 1.213 ppm Count: 92 Average Difference: -0.627 +/- 1.044 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 90 Average Difference: -0.084 +/- 0.506 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 4.092 -0.051 RESID 343 (P): C 174.172 174.172 176.323 -2.151 RESID 343 (P): CA 65.174 65.174 64.411 0.763 RESID 343 (P): CB 32.480 32.480 32.137 0.343 RESID 344 (W): N 122.425 122.425 118.670 3.755 RESID 344 (W): HA 4.372 4.372 4.341 0.031 RESID 344 (W): C 174.887 174.887 175.957 -1.070 RESID 344 (W): CA 56.991 56.991 57.292 -0.301 RESID 344 (W): CB 28.513 28.513 29.565 -1.052 RESID 344 (W): H 9.033 9.033 7.215 1.818 RESID 345 (G): N 111.841 111.841 107.212 4.629 RESID 345 (G): C 172.529 172.529 173.135 -0.606 RESID 345 (G): CA 44.033 44.033 44.876 -0.842 RESID 345 (G): H 6.908 6.908 7.356 -0.448 RESID 346 (A): N 121.121 121.121 123.370 -2.249 RESID 346 (A): HA 4.039 4.039 4.638 -0.599 RESID 346 (A): C 179.149 179.149 178.012 1.137 RESID 346 (A): CA 53.734 53.734 52.548 1.186 RESID 346 (A): CB 19.817 19.817 19.735 0.082 RESID 346 (A): H 8.381 8.381 8.348 0.033 RESID 347 (E): N 117.999 117.999 118.965 -0.966 RESID 347 (E): HA 4.317 4.317 4.329 -0.012 RESID 347 (E): C 176.616 176.616 176.656 -0.040 RESID 347 (E): CA 58.317 58.317 56.404 1.913 RESID 347 (E): CB 31.133 31.133 30.465 0.668 RESID 347 (E): H 8.740 8.740 8.385 0.355 RESID 348 (S): N 118.274 118.274 114.339 3.935 RESID 348 (S): HA 4.779 4.779 5.029 -0.250 RESID 348 (S): C 175.933 175.933 176.090 -0.157 RESID 348 (S): CA 57.600 57.600 58.322 -0.722 RESID 348 (S): CB 66.145 66.145 65.145 1.000 RESID 348 (S): H 9.103 9.103 8.494 0.609 RESID 349 (Y): N 118.026 118.026 123.056 -5.030 RESID 349 (Y): HA 4.141 4.141 4.489 -0.348 RESID 349 (Y): C 179.191 179.191 178.080 1.111 RESID 349 (Y): CA 65.365 65.365 64.084 1.281 RESID 349 (Y): CB 40.294 40.294 38.419 1.875 RESID 349 (Y): H 9.172 9.172 9.745 -0.573 RESID 350 (S): N 112.002 112.002 113.880 -1.878 RESID 350 (S): HA 3.925 3.925 4.112 -0.187 RESID 350 (S): C 177.172 177.172 176.390 0.782 RESID 350 (S): CA 63.141 63.141 62.778 0.363 RESID 350 (S): CB 62.908 62.908 62.197 0.711 RESID 350 (S): H 8.542 8.542 8.892 -0.350 RESID 351 (D): N 122.398 122.398 122.072 0.326 RESID 351 (D): HA 4.390 4.390 4.438 -0.048 RESID 351 (D): C 179.798 179.798 178.487 1.311 RESID 351 (D): CA 57.647 57.647 57.457 0.190 RESID 351 (D): CB 40.893 40.893 40.633 0.260 RESID 351 (D): H 8.115 8.115 8.272 -0.157 RESID 352 (L): N 121.671 121.671 119.779 1.892 RESID 352 (L): HA 3.855 3.855 3.822 0.033 RESID 352 (L): C 177.708 177.708 178.837 -1.129 RESID 352 (L): CA 57.995 57.995 57.292 0.703 RESID 352 (L): CB 43.408 43.408 41.640 1.768 RESID 352 (L): H 8.079 8.079 7.904 0.175 RESID 353 (I): N 119.449 119.449 119.546 -0.097 RESID 353 (I): HA 3.314 3.314 3.258 0.056 RESID 353 (I): C 177.400 177.400 177.547 -0.147 RESID 353 (I): CA 66.196 66.196 65.388 0.808 RESID 353 (I): CB 38.139 38.139 37.363 0.776 RESID 353 (I): H 8.636 8.636 8.618 0.018 RESID 354 (A): N 119.386 119.386 121.816 -2.430 RESID 354 (A): HA 4.019 4.019 3.937 0.082 RESID 354 (A): C 179.081 179.081 179.169 -0.088 RESID 354 (A): CA 56.039 56.039 55.327 0.712 RESID 354 (A): CB 17.961 17.961 18.050 -0.089 RESID 354 (A): H 8.071 8.071 8.155 -0.084 RESID 355 (K): N 118.475 118.475 118.720 -0.245 RESID 355 (K): HA 3.622 3.622 3.741 -0.119 RESID 355 (K): C 178.484 178.484 178.339 0.145 RESID 355 (K): CA 60.220 60.220 58.950 1.270 RESID 355 (K): CB 33.049 33.049 32.078 0.971 RESID 355 (K): H 7.467 7.467 7.316 0.151 RESID 356 (A): N 123.300 123.300 120.809 2.491 RESID 356 (A): HA 1.794 1.794 2.767 -0.973 RESID 356 (A): C 181.060 181.060 179.332 1.728 RESID 356 (A): CA 54.431 54.431 53.944 0.487 RESID 356 (A): CB 17.520 17.520 17.675 -0.155 RESID 356 (A): H 7.394 7.394 6.743 0.651 RESID 357 (L): N 119.048 119.048 118.059 0.989 RESID 357 (L): HA 3.763 3.763 3.900 -0.137 RESID 357 (L): C 179.849 179.849 178.575 1.274 RESID 357 (L): CA 58.933 58.933 56.687 2.246 RESID 357 (L): CB 41.432 41.432 40.867 0.565 RESID 357 (L): H 8.157 8.157 7.575 0.582 RESID 358 (K): N 117.047 117.047 117.676 -0.629 RESID 358 (K): HA 4.202 4.202 3.005 1.197 RESID 358 (K): C 177.102 177.102 177.922 -0.820 RESID 358 (K): CA 57.995 57.995 58.137 -0.142 RESID 358 (K): CB 32.451 32.451 31.664 0.787 RESID 358 (K): H 8.030 8.030 7.985 0.045 RESID 359 (S): N 114.984 114.984 113.518 1.466 RESID 359 (S): HA 4.404 4.404 4.300 0.104 RESID 359 (S): C 174.525 174.525 174.667 -0.142 RESID 359 (S): CA 60.318 60.318 60.212 0.106 RESID 359 (S): CB 64.125 64.125 63.874 0.251 RESID 359 (S): H 7.677 7.677 7.182 0.495 RESID 360 (T): N 112.795 112.795 114.622 -1.827 RESID 360 (T): HA 4.799 4.799 4.556 0.243 RESID 360 (T): C 175.953 175.953 174.390 1.563 RESID 360 (T): CA 60.587 60.587 62.328 -1.741 RESID 360 (T): CB 72.208 72.208 68.466 3.743 RESID 360 (T): H 7.314 7.314 7.322 -0.008 RESID 361 (F): N 121.665 121.665 124.744 -3.079 RESID 361 (F): HA 4.439 4.439 4.292 0.147 RESID 361 (F): C 176.895 176.895 176.884 0.011 RESID 361 (F): CA 60.533 60.533 60.528 0.006 RESID 361 (F): CB 38.977 38.977 39.048 -0.071 RESID 361 (F): H 8.885 8.885 8.574 0.311 RESID 362 (D): N 115.767 115.767 116.680 -0.913 RESID 362 (D): HA 4.477 4.477 4.561 -0.084 RESID 362 (D): C 177.384 177.384 176.768 0.616 RESID 362 (D): CA 52.796 52.796 55.366 -2.570 RESID 362 (D): CB 40.833 40.833 40.294 0.539 RESID 362 (D): H 8.132 8.132 8.468 -0.336 RESID 363 (G): N 110.670 110.670 108.798 1.872 RESID 363 (G): C 173.237 173.237 172.425 0.812 RESID 363 (G): CA 46.605 46.605 45.117 1.488 RESID 363 (G): H 7.823 7.823 7.588 0.235 RESID 364 (R): N 114.890 114.890 117.957 -3.067 RESID 364 (R): HA 5.625 5.625 4.626 0.999 RESID 364 (R): C 175.916 175.916 174.072 1.844 RESID 364 (R): CA 53.868 53.868 55.542 -1.674 RESID 364 (R): CB 34.307 34.307 32.667 1.640 RESID 364 (R): H 7.269 7.269 8.024 -0.755 RESID 365 (M): N 118.995 118.995 118.949 0.046 RESID 365 (M): HA 5.059 5.059 4.815 0.244 RESID 365 (M): C 176.445 176.445 174.590 1.855 RESID 365 (M): CA 56.977 56.977 53.421 3.556 RESID 365 (M): CB 40.577 40.577 37.470 3.107 RESID 365 (M): H 8.714 8.714 8.483 0.231 RESID 366 (R): N 121.877 121.877 120.780 1.097 RESID 366 (R): HA 4.769 4.769 4.763 0.006 RESID 366 (R): C 178.544 178.544 177.046 1.498 RESID 366 (R): CA 55.396 55.396 54.870 0.526 RESID 366 (R): CB 31.672 31.672 32.474 -0.802 RESID 366 (R): H 9.010 9.010 8.600 0.410 RESID 367 (L): N 123.889 123.889 123.757 0.132 RESID 367 (L): HA 3.578 3.578 3.659 -0.081 RESID 367 (L): C 177.691 177.691 177.162 0.529 RESID 367 (L): CA 59.229 59.229 58.304 0.925 RESID 367 (L): CB 41.867 41.867 41.906 -0.039 RESID 367 (L): H 9.188 9.188 8.970 0.218 RESID 368 (N): N 112.003 112.003 116.952 -4.949 RESID 368 (N): HA 4.139 4.139 4.596 -0.457 RESID 368 (N): C 177.997 177.997 177.455 0.542 RESID 368 (N): CA 56.656 56.656 55.983 0.673 RESID 368 (N): CB 38.019 38.019 37.180 0.839 RESID 368 (N): H 8.495 8.495 8.829 -0.334 RESID 369 (E): N 118.127 118.127 120.887 -2.760 RESID 369 (E): HA 4.217 4.217 4.101 0.116 RESID 369 (E): C 179.542 179.542 178.611 0.931 RESID 369 (E): CA 59.243 59.243 59.369 -0.126 RESID 369 (E): CB 29.696 29.696 29.162 0.534 RESID 369 (E): H 7.138 7.138 7.875 -0.737 RESID 370 (I): N 124.298 124.298 120.828 3.470 RESID 370 (I): HA 3.856 3.856 3.565 0.291 RESID 370 (I): C 179.098 179.098 178.050 1.048 RESID 370 (I): CA 66.383 66.383 65.876 0.507 RESID 370 (I): CB 38.318 38.318 37.592 0.726 RESID 370 (I): H 7.828 7.828 8.398 -0.570 RESID 371 (Y): N 117.604 117.604 118.086 -0.482 RESID 371 (Y): HA 4.594 4.594 4.397 0.197 RESID 371 (Y): C 178.123 178.123 178.626 -0.503 RESID 371 (Y): CA 58.344 58.344 60.948 -2.604 RESID 371 (Y): CB 36.882 36.882 37.194 -0.312 RESID 371 (Y): H 7.977 7.977 7.296 0.681 RESID 372 (N): N 115.807 115.807 118.281 -2.474 RESID 372 (N): HA 4.621 4.621 4.609 0.012 RESID 372 (N): C 177.792 177.792 177.618 0.174 RESID 372 (N): CA 56.306 56.306 56.431 -0.125 RESID 372 (N): CB 38.618 38.618 38.082 0.536 RESID 372 (N): H 8.144 8.144 8.587 -0.443 RESID 373 (W): N 124.052 124.052 123.331 0.721 RESID 373 (W): HA 4.005 4.005 4.212 -0.207 RESID 373 (W): C 180.002 180.002 178.260 1.742 RESID 373 (W): CA 63.283 63.283 62.028 1.256 RESID 373 (W): CB 29.816 29.816 29.246 0.570 RESID 373 (W): H 8.656 8.656 8.575 0.081 RESID 374 (F): N 121.997 121.997 117.819 4.178 RESID 374 (F): HA 3.716 3.716 3.954 -0.238 RESID 374 (F): C 177.068 177.068 178.118 -1.050 RESID 374 (F): CA 62.874 62.874 62.357 0.517 RESID 374 (F): CB 40.175 40.175 38.403 1.772 RESID 374 (F): H 8.792 8.792 8.257 0.535 RESID 375 (A): N 116.174 116.174 121.715 -5.541 RESID 375 (A): HA 3.653 3.653 4.151 -0.498 RESID 375 (A): C 178.979 178.979 178.896 0.083 RESID 375 (A): CA 54.699 54.699 54.882 -0.183 RESID 375 (A): CB 19.338 19.338 18.735 0.603 RESID 375 (A): H 7.781 7.781 8.716 -0.935 RESID 376 (S): N 109.577 109.577 113.150 -3.573 RESID 376 (S): HA 4.247 4.247 4.272 -0.025 RESID 376 (S): C 175.310 175.310 175.928 -0.618 RESID 376 (S): CA 60.568 60.568 61.288 -0.720 RESID 376 (S): CB 64.694 64.694 63.363 1.331 RESID 376 (S): H 7.909 7.909 8.175 -0.266 RESID 377 (N): N 114.898 114.898 117.873 -2.975 RESID 377 (N): HA 4.476 4.476 4.468 0.008 RESID 377 (N): C 174.184 174.184 175.013 -0.829 RESID 377 (N): CA 54.752 54.752 54.377 0.375 RESID 377 (N): CB 40.661 40.661 39.557 1.104 RESID 377 (N): H 7.405 7.405 7.999 -0.594 RESID 378 (V): N 121.731 121.731 121.674 0.057 RESID 378 (V): HA 4.640 4.640 4.508 0.132 RESID 378 (V): C 174.265 174.265 174.563 -0.298 RESID 378 (V): CA 59.347 59.347 59.178 0.169 RESID 378 (V): CB 33.127 33.127 33.070 0.057 RESID 378 (V): H 7.633 7.633 7.893 -0.260 RESID 379 (P): HA 4.154 4.154 4.214 -0.060 RESID 379 (P): C 177.422 177.422 177.839 -0.417 RESID 379 (P): CA 66.261 66.261 65.228 1.033 RESID 379 (P): CB 32.322 32.322 32.065 0.257 RESID 380 (Y): N 116.348 116.348 118.554 -2.206 RESID 380 (Y): HA 3.864 3.864 4.061 -0.197 RESID 380 (Y): C 177.491 177.491 175.808 1.683 RESID 380 (Y): CA 62.069 62.069 60.635 1.434 RESID 380 (Y): CB 40.234 40.234 37.728 2.506 RESID 380 (Y): H 8.530 8.530 8.036 0.494 RESID 381 (F): N 115.378 115.378 114.541 0.837 RESID 381 (F): HA 3.678 3.678 3.967 -0.289 RESID 381 (F): C 178.253 178.253 178.569 -0.316 RESID 381 (F): CA 60.595 60.595 58.644 1.951 RESID 381 (F): CB 37.421 37.421 38.423 -1.002 RESID 381 (F): H 7.065 7.065 7.255 -0.190 RESID 382 (G): N 107.322 107.322 108.813 -1.491 RESID 382 (G): C 175.114 175.114 175.594 -0.480 RESID 382 (G): CA 47.972 47.972 47.310 0.662 RESID 382 (G): H 8.176 8.176 8.425 -0.249 RESID 383 (N): N 116.030 116.030 117.050 -1.020 RESID 383 (N): HA 4.921 4.921 4.625 0.296 RESID 383 (N): C 175.370 175.370 175.723 -0.353 RESID 383 (N): CA 53.439 53.439 54.040 -0.601 RESID 383 (N): CB 39.695 39.695 38.617 1.079 RESID 383 (N): H 7.458 7.458 7.681 -0.223 RESID 384 (R): N 123.074 123.074 119.193 3.881 RESID 384 (R): HA 4.751 4.751 4.734 0.017 RESID 384 (R): C 176.031 176.031 176.364 -0.333 RESID 384 (R): CA 55.074 55.074 55.268 -0.194 RESID 384 (R): CB 31.074 31.074 30.451 0.623 RESID 384 (R): H 7.876 7.876 7.694 0.182 RESID 385 (T): N 108.028 108.028 111.654 -3.626 RESID 385 (T): HA 4.590 4.590 4.403 0.187 RESID 385 (T): C 176.794 176.794 174.754 2.040 RESID 385 (T): CA 62.846 62.846 62.967 -0.121 RESID 385 (T): CB 70.771 70.771 68.981 1.790 RESID 385 (T): H 7.778 7.778 7.609 0.169 RESID 386 (S): N 119.570 119.570 116.731 2.839 RESID 386 (S): C 175.890 175.890 176.120 -0.230 RESID 386 (S): CA 58.671 58.671 56.808 1.863 RESID 386 (S): CB 64.604 64.604 64.375 0.229 RESID 386 (S): H 8.386 8.386 7.854 0.532 RESID 387 (Q): HA 3.872 3.872 3.952 -0.080 RESID 387 (Q): C 178.290 178.290 177.702 0.588 RESID 387 (Q): CA 60.266 60.266 59.423 0.843 RESID 387 (Q): CB 28.349 28.349 28.759 -0.410 RESID 388 (E): N 116.821 116.821 118.791 -1.970 RESID 388 (E): HA 4.118 4.118 4.001 0.117 RESID 388 (E): C 179.055 179.055 178.818 0.237 RESID 388 (E): CA 59.576 59.576 59.558 0.018 RESID 388 (E): CB 29.802 29.802 28.779 1.023 RESID 388 (E): H 8.851 8.851 8.583 0.268 RESID 389 (Q): N 116.070 116.070 115.892 0.178 RESID 389 (Q): HA 4.336 4.336 4.290 0.046 RESID 389 (Q): C 177.801 177.801 177.719 0.082 RESID 389 (Q): CA 57.647 57.647 57.918 -0.271 RESID 389 (Q): CB 29.677 29.677 28.971 0.706 RESID 389 (Q): H 7.634 7.634 8.283 -0.649 RESID 390 (S): N 113.349 113.349 114.319 -0.970 RESID 390 (S): HA 4.217 4.217 4.527 -0.310 RESID 390 (S): C 174.713 174.713 175.469 -0.756 RESID 390 (S): CA 59.242 59.242 59.953 -0.711 RESID 390 (S): CB 65.382 65.382 63.928 1.454 RESID 390 (S): H 8.232 8.232 8.018 0.214 RESID 391 (A): N 124.819 124.819 125.181 -0.362 RESID 391 (A): HA 3.716 3.716 3.679 0.037 RESID 391 (A): C 180.395 180.395 179.064 1.331 RESID 391 (A): CA 55.690 55.690 55.413 0.277 RESID 391 (A): CB 18.320 18.320 17.927 0.393 RESID 391 (A): H 7.064 7.064 8.257 -1.193 RESID 392 (G): N 104.842 104.842 105.721 -0.879 RESID 392 (G): C 176.871 176.871 175.776 1.095 RESID 392 (G): CA 47.597 47.597 46.793 0.804 RESID 392 (G): H 8.290 8.290 8.772 -0.482 RESID 393 (W): N 122.918 122.918 120.398 2.520 RESID 393 (W): HA 4.754 4.754 4.576 0.178 RESID 393 (W): C 179.303 179.303 177.836 1.467 RESID 393 (W): CA 59.469 59.469 57.586 1.883 RESID 393 (W): CB 30.214 30.214 28.453 1.761 RESID 393 (W): H 8.078 8.078 7.372 0.706 RESID 394 (K): N 123.722 123.722 121.254 2.468 RESID 394 (K): HA 3.394 3.394 3.406 -0.012 RESID 394 (K): C 179.354 179.354 178.872 0.482 RESID 394 (K): CA 60.863 60.863 60.131 0.732 RESID 394 (K): CB 31.732 31.732 31.372 0.360 RESID 394 (K): H 7.719 7.719 7.753 -0.034 RESID 395 (N): N 118.036 118.036 117.512 0.524 RESID 395 (N): HA 4.255 4.255 4.465 -0.210 RESID 395 (N): C 178.194 178.194 177.890 0.304 RESID 395 (N): CA 56.763 56.763 56.368 0.395 RESID 395 (N): CB 38.798 38.798 38.282 0.516 RESID 395 (N): H 7.679 7.679 8.333 -0.654 RESID 396 (S): N 117.816 117.816 116.328 1.488 RESID 396 (S): HA 4.119 4.119 4.250 -0.131 RESID 396 (S): C 177.682 177.682 175.869 1.813 RESID 396 (S): CA 63.167 63.167 62.189 0.978 RESID 396 (S): CB 62.449 62.449 63.371 -0.922 RESID 396 (S): H 8.228 8.228 7.610 0.618 RESID 397 (I): N 125.811 125.811 123.103 2.708 RESID 397 (I): HA 3.253 3.253 3.937 -0.684 RESID 397 (I): C 176.616 176.616 177.684 -1.068 RESID 397 (I): CA 67.027 67.027 65.275 1.752 RESID 397 (I): CB 38.318 38.318 37.940 0.378 RESID 397 (I): H 8.036 8.036 7.890 0.146 RESID 398 (R): N 118.284 118.284 119.224 -0.940 RESID 398 (R): HA 3.642 3.642 3.899 -0.257 RESID 398 (R): C 179.268 179.268 178.348 0.920 RESID 398 (R): CA 60.890 60.890 58.797 2.093 RESID 398 (R): CB 30.236 30.236 29.261 0.975 RESID 398 (R): H 7.799 7.799 8.700 -0.901 RESID 399 (H): N 118.053 118.053 118.829 -0.776 RESID 399 (H): HA 4.320 4.320 4.300 0.020 RESID 399 (H): C 177.716 177.716 177.191 0.525 RESID 399 (H): CA 59.335 59.335 60.180 -0.845 RESID 399 (H): CB 30.475 30.475 29.789 0.686 RESID 399 (H): H 8.589 8.589 7.880 0.709 RESID 400 (N): N 117.586 117.586 117.547 0.039 RESID 400 (N): HA 4.237 4.237 4.432 -0.195 RESID 400 (N): C 177.187 177.187 178.360 -1.173 RESID 400 (N): CA 57.995 57.995 56.086 1.909 RESID 400 (N): CB 40.893 40.893 38.467 2.426 RESID 400 (N): H 7.942 7.942 7.612 0.330 RESID 401 (L): N 119.911 119.911 120.719 -0.808 RESID 401 (L): HA 3.774 3.774 4.160 -0.386 RESID 401 (L): C 176.779 176.779 178.054 -1.275 RESID 401 (L): CA 57.728 57.728 58.197 -0.469 RESID 401 (L): CB 40.896 40.896 41.895 -0.999 RESID 401 (L): H 7.932 7.932 8.504 -0.572 RESID 402 (S): N 109.619 109.619 112.488 -2.869 RESID 402 (S): HA 4.464 4.464 4.502 -0.038 RESID 402 (S): C 175.363 175.363 176.085 -0.722 RESID 402 (S): CA 60.319 60.319 60.886 -0.567 RESID 402 (S): CB 64.724 64.724 63.855 0.869 RESID 402 (S): H 7.136 7.136 7.864 -0.728 RESID 403 (L): N 121.043 121.043 118.852 2.191 RESID 403 (L): HA 4.285 4.285 4.101 0.184 RESID 403 (L): C 177.566 177.566 176.837 0.729 RESID 403 (L): CA 56.110 56.110 55.912 0.198 RESID 403 (L): CB 43.809 43.809 41.916 1.893 RESID 403 (L): H 7.454 7.454 7.373 0.081 RESID 404 (H): HA 4.762 4.762 4.853 -0.091 RESID 404 (H): CB 30.214 30.214 30.243 -0.029 RESID 405 (S): HA 4.437 4.437 4.462 -0.025 RESID 405 (S): C 174.325 174.325 174.467 -0.142 RESID 405 (S): CA 59.944 59.944 59.232 0.712 RESID 405 (S): CB 63.285 63.285 62.209 1.075 RESID 406 (R): N 119.643 119.643 121.992 -2.349 RESID 406 (R): HA 3.985 3.985 4.420 -0.435 RESID 406 (R): C 175.091 175.091 174.610 0.481 RESID 406 (R): CA 57.995 57.995 56.680 1.315 RESID 406 (R): CB 31.313 31.313 31.142 0.171 RESID 406 (R): H 7.695 7.695 8.235 -0.540 RESID 407 (F): N 117.424 117.424 115.096 2.328 RESID 407 (F): HA 5.638 5.638 5.225 0.413 RESID 407 (F): C 174.790 174.790 173.751 1.039 RESID 407 (F): CA 55.663 55.663 54.526 1.137 RESID 407 (F): CB 42.091 42.091 41.684 0.406 RESID 407 (F): H 8.113 8.113 7.226 0.887 RESID 408 (M): N 120.470 120.470 120.826 -0.356 RESID 408 (M): HA 4.962 4.962 4.380 0.582 RESID 408 (M): CA 54.491 54.491 53.990 0.500 RESID 408 (M): CB 37.012 37.012 35.234 1.778 RESID 408 (M): H 9.525 9.525 8.397 1.128 RESID 409 (R): N 124.783 124.783 124.464 0.319 RESID 409 (R): HA 4.233 4.233 4.465 -0.232 RESID 409 (R): CA 54.491 54.491 55.719 -1.228 RESID 409 (R): CB 31.509 31.509 31.308 0.202 RESID 409 (R): H 8.207 8.207 8.289 -0.082 RESID 410 (I): N 125.761 125.761 126.687 -0.926 RESID 410 (I): HA 4.219 4.219 4.305 -0.086 RESID 410 (I): CA 59.994 59.994 59.189 0.805 RESID 410 (I): CB 39.601 39.601 41.329 -1.728 RESID 410 (I): H 8.898 8.898 8.752 0.146 RESID 411 (Q): N 124.638 124.638 126.267 -1.629 RESID 411 (Q): HA 4.492 4.492 4.603 -0.111 RESID 411 (Q): C 175.363 175.363 174.755 0.608 RESID 411 (Q): CA 55.662 55.662 53.489 2.173 RESID 411 (Q): CB 30.834 30.834 30.137 0.697 RESID 411 (Q): H 8.484 8.484 8.146 0.338 RESID 412 (N): N 121.426 121.426 123.828 -2.402 RESID 412 (N): HA 4.715 4.715 4.456 0.259 RESID 412 (N): C 175.040 175.040 175.853 -0.813 RESID 412 (N): CA 53.359 53.359 53.798 -0.439 RESID 412 (N): CB 39.636 39.636 39.027 0.609 RESID 412 (N): H 8.490 8.490 8.666 -0.176 RESID 413 (E): N 121.627 121.627 122.138 -0.511 RESID 413 (E): HA 4.312 4.312 4.463 -0.151 RESID 413 (E): C 176.948 176.948 176.438 0.510 RESID 413 (E): CA 57.164 57.164 56.661 0.503 RESID 413 (E): CB 30.355 30.355 29.784 0.571 RESID 413 (E): H 8.599 8.599 8.664 -0.065 RESID 414 (G): N 109.886 109.886 107.297 2.589 RESID 414 (G): C 174.022 174.022 174.362 -0.340 RESID 414 (G): CA 45.346 45.346 44.540 0.806 RESID 414 (G): H 8.361 8.361 8.040 0.321 RESID 415 (A): N 123.964 123.964 121.296 2.668 RESID 415 (A): HA 4.305 4.305 4.024 0.281 RESID 415 (A): C 178.680 178.680 176.591 2.089 RESID 415 (A): CA 53.090 53.090 52.612 0.478 RESID 415 (A): CB 19.278 19.278 17.949 1.329 RESID 415 (A): H 8.303 8.303 8.119 0.184 RESID 416 (G): N 108.791 108.791 104.563 4.228 RESID 416 (G): C 174.696 174.696 174.962 -0.266 RESID 416 (G): CA 45.989 45.989 44.350 1.639 RESID 416 (G): H 8.490 8.490 8.382 0.108 RESID 417 (K): N 119.953 119.953 119.381 0.572 RESID 417 (K): HA 4.348 4.348 4.394 -0.046 RESID 417 (K): C 176.718 176.718 176.888 -0.170 RESID 417 (K): CA 56.258 56.258 56.248 0.010 RESID 417 (K): CB 33.049 33.049 32.159 0.890 RESID 417 (K): H 8.068 8.068 8.524 -0.456 RESID 418 (S): N 116.367 116.367 118.024 -1.657 RESID 418 (S): HA 4.470 4.470 4.588 -0.118 RESID 418 (S): C 173.638 173.638 174.539 -0.901 RESID 418 (S): CA 58.544 58.544 56.757 1.787 RESID 418 (S): CB 64.604 64.604 62.329 2.275 RESID 418 (S): H 8.139 8.139 7.873 0.266 RESID 419 (S): N 116.861 116.861 120.162 -3.301 RESID 419 (S): HA 4.698 4.698 4.786 -0.088 RESID 419 (S): C 174.344 174.344 174.742 -0.398 RESID 419 (S): CA 58.456 58.456 58.101 0.355 RESID 419 (S): CB 65.442 65.442 64.185 1.257 RESID 419 (S): H 8.096 8.096 8.021 0.075 RESID 420 (W): N 121.956 121.956 120.903 1.053 RESID 420 (W): HA 4.731 4.731 5.065 -0.334 RESID 420 (W): C 175.034 175.034 175.576 -0.542 RESID 420 (W): CA 57.007 57.007 56.260 0.747 RESID 420 (W): CB 32.803 32.803 31.905 0.898 RESID 420 (W): H 8.526 8.526 8.160 0.366 RESID 421 (W): HA 5.300 5.300 5.026 0.274 RESID 421 (W): CA 57.081 57.081 57.134 -0.053 RESID 421 (W): CB 31.509 31.509 33.018 -1.509 RESID 422 (V): N 112.446 112.446 121.464 -9.018 RESID 422 (V): HA 5.206 5.206 4.895 0.311 RESID 422 (V): C 176.095 176.095 173.617 2.478 RESID 422 (V): CA 59.302 59.302 59.744 -0.442 RESID 422 (V): CB 37.335 37.335 36.044 1.291 RESID 422 (V): H 8.947 8.947 7.989 0.958 RESID 423 (I): N 121.997 121.997 124.636 -2.639 RESID 423 (I): HA 4.552 4.552 4.245 0.307 RESID 423 (I): C 175.733 175.733 175.864 -0.131 RESID 423 (I): CA 61.023 61.023 61.148 -0.125 RESID 423 (I): CB 38.977 38.977 38.885 0.092 RESID 423 (I): H 8.792 8.792 8.695 0.097 RESID 424 (N): N 126.653 126.653 125.010 1.643 RESID 424 (N): HA 4.761 4.761 4.770 -0.009 RESID 424 (N): C 174.915 174.915 175.224 -0.309 RESID 424 (N): CA 50.931 50.931 51.983 -1.052 RESID 424 (N): CB 39.277 39.277 38.578 0.699 RESID 424 (N): H 8.744 8.744 8.266 0.478 RESID 425 (P): HA 4.363 4.363 4.230 0.133 RESID 425 (P): C 176.912 176.912 177.400 -0.488 RESID 425 (P): CA 64.066 64.066 64.814 -0.748 RESID 425 (P): CB 32.750 32.750 31.635 1.115 RESID 426 (D): N 118.148 118.148 119.675 -1.527 RESID 426 (D): HA 4.623 4.623 4.510 0.113 RESID 426 (D): C 175.814 175.814 176.436 -0.622 RESID 426 (D): CA 54.511 54.511 55.978 -1.467 RESID 426 (D): CB 41.552 41.552 40.196 1.356 RESID 426 (D): H 7.864 7.864 8.624 -0.760 RESID 427 (A): N 123.416 123.416 119.991 3.425 RESID 427 (A): HA 4.239 4.239 4.592 -0.353 RESID 427 (A): C 177.400 177.400 175.917 1.483 RESID 427 (A): CA 52.581 52.581 51.612 0.969 RESID 427 (A): CB 19.398 19.398 19.841 -0.443 RESID 427 (A): H 7.550 7.550 7.551 -0.001 RESID 428 (K): N 121.997 121.997 120.371 1.626 RESID 428 (K): HA 4.580 4.580 4.770 -0.190 RESID 428 (K): C 174.607 174.607 173.691 0.916 RESID 428 (K): CA 54.491 54.491 52.656 1.835 RESID 428 (K): CB 32.803 32.803 31.075 1.728 RESID 428 (K): H 8.124 8.124 7.130 0.994 RESID 429 (P): HA 4.426 4.426 4.227 0.199 RESID 429 (P): C 177.695 177.695 176.621 1.074 RESID 429 (P): CA 63.719 63.719 63.280 0.439 RESID 429 (P): CB 32.391 32.391 31.822 0.569 RESID 430 (G): N 109.390 109.390 112.993 -3.603 RESID 430 (G): C 174.142 174.142 173.296 0.846 RESID 430 (G): CA 45.426 45.426 44.647 0.779 RESID 430 (G): H 8.477 8.477 8.267 0.210 RESID 431 (R): N 120.364 120.364 123.203 -2.839 RESID 431 (R): HA 4.343 4.343 4.450 -0.107 RESID 431 (R): C 176.022 176.022 174.247 1.775 RESID 431 (R): CA 56.065 56.065 56.029 0.036 RESID 431 (R): CB 31.193 31.193 31.510 -0.317 RESID 431 (R): H 8.153 8.153 8.480 -0.327 RESID 432 (N): N 121.167 121.167 123.507 -2.340 RESID 432 (N): HA 4.976 4.976 4.954 0.022 RESID 432 (N): CA 51.578 51.578 52.785 -1.207 RESID 432 (N): CB 39.277 39.277 41.026 -1.749 RESID 432 (N): H 8.574 8.574 8.622 -0.048 RESID 433 (P): HA 4.426 4.426 4.938 -0.512 RESID 433 (P): C 177.031 177.031 176.014 1.017 RESID 433 (P): CA 63.692 63.692 62.638 1.054 RESID 433 (P): CB 32.391 32.391 31.991 0.400 RESID 434 (R): N 120.613 120.613 121.332 -0.719 RESID 434 (R): HA 4.339 4.339 4.465 -0.126 RESID 434 (R): C 176.513 176.513 176.323 0.190 RESID 434 (R): CA 56.562 56.562 55.794 0.768 RESID 434 (R): CB 30.954 30.954 31.951 -0.997 RESID 434 (R): H 8.327 8.327 9.056 -0.729 RESID 435 (R): N 122.190 122.190 121.562 0.628 RESID 435 (R): HA 4.344 4.344 4.286 0.058 RESID 435 (R): C 176.266 176.266 176.638 -0.372 RESID 435 (R): CA 56.351 56.351 56.371 -0.020 RESID 435 (R): CB 31.119 31.119 30.473 0.646 RESID 435 (R): H 8.243 8.243 7.956 0.287 RESID 436 (Q): N 122.119 122.119 121.703 0.416 RESID 436 (Q): HA 4.342 4.342 3.919 0.423 RESID 436 (Q): C 176.022 176.022 176.032 -0.010 RESID 436 (Q): CA 56.039 56.039 58.180 -2.141 RESID 436 (Q): CB 29.816 29.816 27.554 2.262 RESID 436 (Q): H 8.431 8.431 8.912 -0.481 RESID 437 (R): N 122.860 122.860 117.818 5.042 RESID 437 (R): HA 4.338 4.338 4.542 -0.204 RESID 437 (R): C 176.402 176.402 176.029 0.373 RESID 437 (R): CA 56.629 56.629 55.840 0.789 RESID 437 (R): CB 31.074 31.074 32.073 -0.999 RESID 437 (R): H 8.480 8.480 8.142 0.338 RESID 438 (S): N 117.240 117.240 116.621 0.619 RESID 438 (S): HA 4.467 4.467 4.030 0.437 RESID 438 (S): C 174.389 174.389 173.281 1.108 RESID 438 (S): CA 58.522 58.522 61.756 -3.234 RESID 438 (S): CB 64.364 64.364 62.223 2.141 RESID 438 (S): H 8.390 8.390 8.863 -0.473 RESID 439 (A): N 126.108 126.108 119.818 6.290 RESID 439 (A): HA 4.399 4.399 4.446 -0.047 RESID 439 (A): C 177.887 177.887 176.326 1.561 RESID 439 (A): CA 52.984 52.984 53.463 -0.479 RESID 439 (A): CB 19.757 19.757 20.254 -0.497 RESID 439 (A): H 8.446 8.446 8.276 0.170 RESID 440 (T): N 112.958 112.958 111.989 0.969 RESID 440 (T): HA 4.339 4.339 4.569 -0.230 RESID 440 (T): C 174.432 174.432 174.881 -0.449 RESID 440 (T): CA 61.989 61.989 63.313 -1.324 RESID 440 (T): CB 70.292 70.292 71.312 -1.020 RESID 440 (T): H 8.090 8.090 7.977 0.113 RESID 441 (L): N 124.863 124.863 120.384 4.479 RESID 441 (L): HA 4.397 4.397 4.623 -0.226 RESID 441 (L): C 176.342 176.342 175.703 0.639 RESID 441 (L): CA 55.503 55.503 55.759 -0.256 RESID 441 (L): CB 42.630 42.630 43.412 -0.782 RESID 441 (L): H 8.232 8.232 7.625 0.607 N HA C CA CB H RESID 344 (W): 3.755 0.031 -1.070 -0.301 -1.052 1.818 RESID 345 (G): 4.629 ----- -0.606 -0.842 ----- -0.448 RESID 346 (A): -2.249 -0.599 1.137 1.186 0.082 0.033 RESID 347 (E): -0.966 -0.012 -0.040 1.913 0.668 0.355 RESID 348 (S): 3.935 -0.250 -0.157 -0.722 1.000 0.609 RESID 349 (Y): -5.030 -0.348 1.111 1.281 1.875 -0.573 RESID 350 (S): -1.878 -0.187 0.782 0.363 0.711 -0.350 RESID 351 (D): 0.326 -0.048 1.311 0.190 0.260 -0.157 RESID 352 (L): 1.892 0.033 -1.129 0.703 1.768 0.175 RESID 353 (I): -0.097 0.056 -0.147 0.808 0.776 0.018 RESID 354 (A): -2.430 0.082 -0.088 0.712 -0.089 -0.084 RESID 355 (K): -0.245 -0.119 0.145 1.270 0.971 0.151 RESID 356 (A): 2.491 -0.973 1.728 0.487 -0.155 0.651 RESID 357 (L): 0.989 -0.137 1.274 2.246 0.565 0.582 RESID 358 (K): -0.629 1.197 -0.820 -0.142 0.787 0.045 RESID 359 (S): 1.466 0.104 -0.142 0.106 0.251 0.495 RESID 360 (T): -1.827 0.243 1.563 -1.741 3.743 -0.008 RESID 361 (F): -3.079 0.147 0.011 0.006 -0.071 0.311 RESID 362 (D): -0.913 -0.084 0.616 -2.570 0.539 -0.336 RESID 363 (G): 1.872 ----- 0.812 1.488 ----- 0.235 RESID 364 (R): -3.067 0.999 1.844 -1.674 1.640 -0.755 RESID 365 (M): 0.046 0.244 1.855 3.556 3.107 0.231 RESID 366 (R): 1.097 0.006 1.498 0.526 -0.802 0.410 RESID 367 (L): 0.132 -0.081 0.529 0.925 -0.039 0.218 RESID 368 (N): -4.949 -0.457 0.542 0.673 0.839 -0.334 RESID 369 (E): -2.760 0.116 0.931 -0.126 0.534 -0.737 RESID 370 (I): 3.470 0.291 1.048 0.507 0.726 -0.570 RESID 371 (Y): -0.482 0.197 -0.503 -2.604 -0.312 0.681 RESID 372 (N): -2.474 0.012 0.174 -0.125 0.536 -0.443 RESID 373 (W): 0.721 -0.207 1.742 1.256 0.570 0.081 RESID 374 (F): 4.178 -0.238 -1.050 0.517 1.772 0.535 RESID 375 (A): -5.541 -0.498 0.083 -0.183 0.603 -0.935 RESID 376 (S): -3.573 -0.025 -0.618 -0.720 1.331 -0.266 RESID 377 (N): -2.975 0.008 -0.829 0.375 1.104 -0.594 RESID 378 (V): 0.057 0.132 -0.298 0.169 0.057 -0.260 RESID 379 (P): ----- -0.060 -0.417 1.033 0.257 ----- RESID 380 (Y): -2.206 -0.197 1.683 1.434 2.506 0.494 RESID 381 (F): 0.837 -0.289 -0.316 1.951 -1.002 -0.190 RESID 382 (G): -1.491 ----- -0.480 0.662 ----- -0.249 RESID 383 (N): -1.020 0.296 -0.353 -0.601 1.079 -0.223 RESID 384 (R): 3.881 0.017 -0.333 -0.194 0.623 0.182 RESID 385 (T): -3.626 0.187 2.040 -0.121 1.790 0.169 RESID 386 (S): 2.839 ----- -0.230 1.863 0.229 0.532 RESID 387 (Q): ----- -0.080 0.588 0.843 -0.410 ----- RESID 388 (E): -1.970 0.117 0.237 0.018 1.023 0.268 RESID 389 (Q): 0.178 0.046 0.082 -0.271 0.706 -0.649 RESID 390 (S): -0.970 -0.310 -0.756 -0.711 1.454 0.214 RESID 391 (A): -0.362 0.037 1.331 0.277 0.393 -1.193 RESID 392 (G): -0.879 ----- 1.095 0.804 ----- -0.482 RESID 393 (W): 2.520 0.178 1.467 1.883 1.761 0.706 RESID 394 (K): 2.468 -0.012 0.482 0.732 0.360 -0.034 RESID 395 (N): 0.524 -0.210 0.304 0.395 0.516 -0.654 RESID 396 (S): 1.488 -0.131 1.813 0.978 -0.922 0.618 RESID 397 (I): 2.708 -0.684 -1.068 1.752 0.378 0.146 RESID 398 (R): -0.940 -0.257 0.920 2.093 0.975 -0.901 RESID 399 (H): -0.776 0.020 0.525 -0.845 0.686 0.709 RESID 400 (N): 0.039 -0.195 -1.173 1.909 2.426 0.330 RESID 401 (L): -0.808 -0.386 -1.275 -0.469 -0.999 -0.572 RESID 402 (S): -2.869 -0.038 -0.722 -0.567 0.869 -0.728 RESID 403 (L): 2.191 0.184 0.729 0.198 1.893 0.081 RESID 404 (H): ----- -0.091 ----- ----- -0.029 ----- RESID 405 (S): ----- -0.025 -0.142 0.712 1.075 ----- RESID 406 (R): -2.349 -0.435 0.481 1.315 0.171 -0.540 RESID 407 (F): 2.328 0.413 1.039 1.137 0.406 0.887 RESID 408 (M): -0.356 0.582 ----- 0.500 1.778 1.128 RESID 409 (R): 0.319 -0.232 ----- -1.228 0.202 -0.082 RESID 410 (I): -0.926 -0.086 ----- 0.805 -1.728 0.146 RESID 411 (Q): -1.629 -0.111 0.608 2.173 0.697 0.338 RESID 412 (N): -2.402 0.259 -0.813 -0.439 0.609 -0.176 RESID 413 (E): -0.511 -0.151 0.510 0.503 0.571 -0.065 RESID 414 (G): 2.589 ----- -0.340 0.806 ----- 0.321 RESID 415 (A): 2.668 0.281 2.089 0.478 1.329 0.184 RESID 416 (G): 4.228 ----- -0.266 1.639 ----- 0.108 RESID 417 (K): 0.572 -0.046 -0.170 0.010 0.890 -0.456 RESID 418 (S): -1.657 -0.118 -0.901 1.787 2.275 0.266 RESID 419 (S): -3.301 -0.088 -0.398 0.355 1.257 0.075 RESID 420 (W): 1.053 -0.334 -0.542 0.747 0.898 0.366 RESID 421 (W): ----- 0.274 ----- -0.053 -1.509 ----- RESID 422 (V): -9.018 0.311 2.478 -0.442 1.291 0.958 RESID 423 (I): -2.639 0.307 -0.131 -0.125 0.092 0.097 RESID 424 (N): 1.643 -0.009 -0.309 -1.052 0.699 0.478 RESID 425 (P): ----- 0.133 -0.488 -0.748 1.115 ----- RESID 426 (D): -1.527 0.113 -0.622 -1.467 1.356 -0.760 RESID 427 (A): 3.425 -0.353 1.483 0.969 -0.443 -0.001 RESID 428 (K): 1.626 -0.190 0.916 1.835 1.728 0.994 RESID 429 (P): ----- 0.199 1.074 0.439 0.569 ----- RESID 430 (G): -3.603 ----- 0.846 0.779 ----- 0.210 RESID 431 (R): -2.839 -0.107 1.775 0.036 -0.317 -0.327 RESID 432 (N): -2.340 0.022 ----- -1.207 -1.749 -0.048 RESID 433 (P): ----- -0.512 1.017 1.054 0.400 ----- RESID 434 (R): -0.719 -0.126 0.190 0.768 -0.997 -0.729 RESID 435 (R): 0.628 0.058 -0.372 -0.020 0.646 0.287 RESID 436 (Q): 0.416 0.423 -0.010 -2.141 2.262 -0.481 RESID 437 (R): 5.042 -0.204 0.373 0.789 -0.999 0.338 RESID 438 (S): 0.619 0.437 1.108 -3.234 2.141 -0.473 RESID 439 (A): 6.290 -0.047 1.561 -0.479 -0.497 0.170 RESID 440 (T): 0.969 -0.230 -0.449 -1.324 -1.020 0.113 RESID 441 (L): 4.479 -0.226 0.639 -0.256 -0.782 0.607 DATA CS_STAT_INFO N RMS: 2.648 ppm Count: 90 Average Difference: 0.103 +/- 2.661 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 91 Average Difference: 0.023 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 93 Average Difference: -0.317 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 98 Average Difference: -0.314 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 92 Average Difference: -0.605 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 90 Average Difference: -0.037 +/- 0.519 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 4.001 0.040 RESID 343 (P): C 174.172 174.172 176.211 -2.039 RESID 343 (P): CA 65.174 65.174 64.014 1.160 RESID 343 (P): CB 32.480 32.480 32.032 0.448 RESID 344 (W): N 122.425 122.425 117.054 5.371 RESID 344 (W): HA 4.372 4.372 4.482 -0.110 RESID 344 (W): C 174.887 174.887 175.488 -0.601 RESID 344 (W): CA 56.991 56.991 57.192 -0.201 RESID 344 (W): CB 28.513 28.513 29.702 -1.189 RESID 344 (W): H 9.033 9.033 7.134 1.899 RESID 345 (G): N 111.841 111.841 107.297 4.544 RESID 345 (G): C 172.529 172.529 173.079 -0.550 RESID 345 (G): CA 44.033 44.033 44.862 -0.829 RESID 345 (G): H 6.908 6.908 7.241 -0.333 RESID 346 (A): N 121.121 121.121 122.995 -1.874 RESID 346 (A): HA 4.039 4.039 4.632 -0.593 RESID 346 (A): C 179.149 179.149 177.783 1.366 RESID 346 (A): CA 53.734 53.734 52.704 1.030 RESID 346 (A): CB 19.817 19.817 19.734 0.083 RESID 346 (A): H 8.381 8.381 8.372 0.009 RESID 347 (E): N 117.999 117.999 119.285 -1.286 RESID 347 (E): HA 4.317 4.317 4.384 -0.067 RESID 347 (E): C 176.616 176.616 176.909 -0.293 RESID 347 (E): CA 58.317 58.317 56.664 1.653 RESID 347 (E): CB 31.133 31.133 30.124 1.009 RESID 347 (E): H 8.740 8.740 8.405 0.335 RESID 348 (S): N 118.274 118.274 114.712 3.562 RESID 348 (S): HA 4.779 4.779 5.078 -0.299 RESID 348 (S): C 175.933 175.933 176.320 -0.387 RESID 348 (S): CA 57.600 57.600 57.659 -0.059 RESID 348 (S): CB 66.145 66.145 65.089 1.056 RESID 348 (S): H 9.103 9.103 8.437 0.666 RESID 349 (Y): N 118.026 118.026 122.751 -4.725 RESID 349 (Y): HA 4.141 4.141 4.431 -0.290 RESID 349 (Y): C 179.191 179.191 178.115 1.076 RESID 349 (Y): CA 65.365 65.365 63.539 1.826 RESID 349 (Y): CB 40.294 40.294 37.844 2.450 RESID 349 (Y): H 9.172 9.172 9.612 -0.440 RESID 350 (S): N 112.002 112.002 114.780 -2.778 RESID 350 (S): HA 3.925 3.925 4.226 -0.301 RESID 350 (S): C 177.172 177.172 176.739 0.433 RESID 350 (S): CA 63.141 63.141 61.505 1.636 RESID 350 (S): CB 62.908 62.908 62.413 0.496 RESID 350 (S): H 8.542 8.542 8.858 -0.316 RESID 351 (D): N 122.398 122.398 122.473 -0.075 RESID 351 (D): HA 4.390 4.390 4.476 -0.086 RESID 351 (D): C 179.798 179.798 178.513 1.285 RESID 351 (D): CA 57.647 57.647 57.295 0.352 RESID 351 (D): CB 40.893 40.893 40.602 0.291 RESID 351 (D): H 8.115 8.115 8.345 -0.230 RESID 352 (L): N 121.671 121.671 120.053 1.618 RESID 352 (L): HA 3.855 3.855 3.863 -0.008 RESID 352 (L): C 177.708 177.708 178.835 -1.127 RESID 352 (L): CA 57.995 57.995 57.233 0.763 RESID 352 (L): CB 43.408 43.408 41.676 1.732 RESID 352 (L): H 8.079 8.079 7.954 0.125 RESID 353 (I): N 119.449 119.449 119.951 -0.502 RESID 353 (I): HA 3.314 3.314 3.545 -0.231 RESID 353 (I): C 177.400 177.400 177.616 -0.216 RESID 353 (I): CA 66.196 66.196 65.720 0.476 RESID 353 (I): CB 38.139 38.139 37.578 0.561 RESID 353 (I): H 8.636 8.636 8.879 -0.243 RESID 354 (A): N 119.386 119.386 122.132 -2.746 RESID 354 (A): HA 4.019 4.019 3.987 0.032 RESID 354 (A): C 179.081 179.081 179.268 -0.187 RESID 354 (A): CA 56.039 56.039 55.489 0.550 RESID 354 (A): CB 17.961 17.961 18.020 -0.059 RESID 354 (A): H 8.071 8.071 8.187 -0.116 RESID 355 (K): N 118.475 118.475 118.664 -0.189 RESID 355 (K): HA 3.622 3.622 3.726 -0.104 RESID 355 (K): C 178.484 178.484 178.382 0.102 RESID 355 (K): CA 60.220 60.220 58.898 1.322 RESID 355 (K): CB 33.049 33.049 32.088 0.961 RESID 355 (K): H 7.467 7.467 7.290 0.177 RESID 356 (A): N 123.300 123.300 121.732 1.568 RESID 356 (A): HA 1.794 1.794 2.380 -0.586 RESID 356 (A): C 181.060 181.060 178.807 2.253 RESID 356 (A): CA 54.431 54.431 54.304 0.127 RESID 356 (A): CB 17.520 17.520 17.791 -0.271 RESID 356 (A): H 7.394 7.394 7.331 0.063 RESID 357 (L): N 119.048 119.048 120.139 -1.091 RESID 357 (L): HA 3.763 3.763 3.869 -0.106 RESID 357 (L): C 179.849 179.849 179.199 0.650 RESID 357 (L): CA 58.933 58.933 57.413 1.520 RESID 357 (L): CB 41.432 41.432 40.669 0.763 RESID 357 (L): H 8.157 8.157 8.290 -0.133 RESID 358 (K): N 117.047 117.047 119.157 -2.110 RESID 358 (K): HA 4.202 4.202 4.144 0.058 RESID 358 (K): C 177.102 177.102 179.132 -2.030 RESID 358 (K): CA 57.995 57.995 59.362 -1.367 RESID 358 (K): CB 32.451 32.451 32.047 0.404 RESID 358 (K): H 8.030 8.030 8.243 -0.213 RESID 359 (S): N 114.984 114.984 113.840 1.144 RESID 359 (S): HA 4.404 4.404 4.376 0.028 RESID 359 (S): C 174.525 174.525 175.461 -0.936 RESID 359 (S): CA 60.318 60.318 60.855 -0.537 RESID 359 (S): CB 64.125 64.125 63.288 0.837 RESID 359 (S): H 7.677 7.677 7.864 -0.187 RESID 360 (T): N 112.795 112.795 115.402 -2.607 RESID 360 (T): HA 4.799 4.799 4.521 0.278 RESID 360 (T): C 175.953 175.953 173.447 2.506 RESID 360 (T): CA 60.587 60.587 61.757 -1.170 RESID 360 (T): CB 72.208 72.208 68.068 4.140 RESID 360 (T): H 7.314 7.314 7.685 -0.371 RESID 361 (F): N 121.665 121.665 123.469 -1.804 RESID 361 (F): HA 4.439 4.439 4.187 0.252 RESID 361 (F): C 176.895 176.895 175.359 1.536 RESID 361 (F): CA 60.533 60.533 60.810 -0.277 RESID 361 (F): CB 38.977 38.977 39.423 -0.446 RESID 361 (F): H 8.885 8.885 7.661 1.224 RESID 362 (D): N 115.767 115.767 115.513 0.254 RESID 362 (D): HA 4.477 4.477 4.613 -0.136 RESID 362 (D): C 177.384 177.384 176.218 1.166 RESID 362 (D): CA 52.796 52.796 54.743 -1.948 RESID 362 (D): CB 40.833 40.833 40.799 0.034 RESID 362 (D): H 8.132 8.132 8.336 -0.204 RESID 363 (G): N 110.670 110.670 107.482 3.188 RESID 363 (G): C 173.237 173.237 172.719 0.518 RESID 363 (G): CA 46.605 46.605 45.300 1.305 RESID 363 (G): H 7.823 7.823 8.108 -0.285 RESID 364 (R): N 114.890 114.890 119.026 -4.136 RESID 364 (R): HA 5.625 5.625 4.332 1.293 RESID 364 (R): C 175.916 175.916 174.418 1.498 RESID 364 (R): CA 53.868 53.868 55.385 -1.517 RESID 364 (R): CB 34.307 34.307 31.823 2.484 RESID 364 (R): H 7.269 7.269 7.853 -0.584 RESID 365 (M): N 118.995 118.995 120.682 -1.687 RESID 365 (M): HA 5.059 5.059 4.512 0.547 RESID 365 (M): C 176.445 176.445 174.000 2.445 RESID 365 (M): CA 56.977 56.977 54.371 2.606 RESID 365 (M): CB 40.577 40.577 37.083 3.494 RESID 365 (M): H 8.714 8.714 7.971 0.743 RESID 366 (R): N 121.877 121.877 121.036 0.841 RESID 366 (R): HA 4.769 4.769 4.525 0.244 RESID 366 (R): C 178.544 178.544 176.913 1.631 RESID 366 (R): CA 55.396 55.396 55.813 -0.417 RESID 366 (R): CB 31.672 31.672 31.332 0.340 RESID 366 (R): H 9.010 9.010 8.563 0.447 RESID 367 (L): N 123.889 123.889 124.638 -0.749 RESID 367 (L): HA 3.578 3.578 3.992 -0.414 RESID 367 (L): C 177.691 177.691 177.402 0.289 RESID 367 (L): CA 59.229 59.229 57.867 1.362 RESID 367 (L): CB 41.867 41.867 41.802 0.065 RESID 367 (L): H 9.188 9.188 9.144 0.044 RESID 368 (N): N 112.003 112.003 114.735 -2.732 RESID 368 (N): HA 4.139 4.139 4.680 -0.541 RESID 368 (N): C 177.997 177.997 177.605 0.392 RESID 368 (N): CA 56.656 56.656 55.905 0.751 RESID 368 (N): CB 38.019 38.019 37.170 0.849 RESID 368 (N): H 8.495 8.495 8.815 -0.320 RESID 369 (E): N 118.127 118.127 120.740 -2.613 RESID 369 (E): HA 4.217 4.217 4.155 0.062 RESID 369 (E): C 179.542 179.542 178.620 0.922 RESID 369 (E): CA 59.243 59.243 59.014 0.229 RESID 369 (E): CB 29.696 29.696 29.558 0.138 RESID 369 (E): H 7.138 7.138 7.581 -0.443 RESID 370 (I): N 124.298 124.298 120.557 3.741 RESID 370 (I): HA 3.856 3.856 3.753 0.103 RESID 370 (I): C 179.098 179.098 178.439 0.659 RESID 370 (I): CA 66.383 66.383 65.611 0.772 RESID 370 (I): CB 38.318 38.318 37.798 0.520 RESID 370 (I): H 7.828 7.828 7.797 0.031 RESID 371 (Y): N 117.604 117.604 118.072 -0.468 RESID 371 (Y): HA 4.594 4.594 4.416 0.178 RESID 371 (Y): C 178.123 178.123 178.565 -0.442 RESID 371 (Y): CA 58.344 58.344 60.827 -2.483 RESID 371 (Y): CB 36.882 36.882 37.247 -0.365 RESID 371 (Y): H 7.977 7.977 7.422 0.555 RESID 372 (N): N 115.807 115.807 118.326 -2.519 RESID 372 (N): HA 4.621 4.621 4.621 -0.000 RESID 372 (N): C 177.792 177.792 177.680 0.112 RESID 372 (N): CA 56.306 56.306 56.403 -0.097 RESID 372 (N): CB 38.618 38.618 38.094 0.523 RESID 372 (N): H 8.144 8.144 8.241 -0.097 RESID 373 (W): N 124.052 124.052 123.274 0.778 RESID 373 (W): HA 4.005 4.005 4.249 -0.244 RESID 373 (W): C 180.002 180.002 178.304 1.698 RESID 373 (W): CA 63.283 63.283 62.031 1.252 RESID 373 (W): CB 29.816 29.816 29.328 0.488 RESID 373 (W): H 8.656 8.656 8.526 0.130 RESID 374 (F): N 121.997 121.997 117.775 4.222 RESID 374 (F): HA 3.716 3.716 4.076 -0.360 RESID 374 (F): C 177.068 177.068 178.131 -1.063 RESID 374 (F): CA 62.874 62.874 62.467 0.407 RESID 374 (F): CB 40.175 40.175 38.483 1.692 RESID 374 (F): H 8.792 8.792 8.272 0.520 RESID 375 (A): N 116.174 116.174 121.695 -5.521 RESID 375 (A): HA 3.653 3.653 4.152 -0.499 RESID 375 (A): C 178.979 178.979 178.988 -0.009 RESID 375 (A): CA 54.699 54.699 54.914 -0.215 RESID 375 (A): CB 19.338 19.338 18.720 0.618 RESID 375 (A): H 7.781 7.781 8.545 -0.764 RESID 376 (S): N 109.577 109.577 112.800 -3.223 RESID 376 (S): HA 4.247 4.247 4.275 -0.028 RESID 376 (S): C 175.310 175.310 175.844 -0.534 RESID 376 (S): CA 60.568 60.568 61.450 -0.882 RESID 376 (S): CB 64.694 64.694 63.377 1.317 RESID 376 (S): H 7.909 7.909 8.353 -0.444 RESID 377 (N): N 114.898 114.898 117.505 -2.607 RESID 377 (N): HA 4.476 4.476 4.523 -0.047 RESID 377 (N): C 174.184 174.184 175.057 -0.873 RESID 377 (N): CA 54.752 54.752 54.204 0.548 RESID 377 (N): CB 40.661 40.661 39.768 0.893 RESID 377 (N): H 7.405 7.405 8.060 -0.655 RESID 378 (V): N 121.731 121.731 122.410 -0.679 RESID 378 (V): HA 4.640 4.640 4.568 0.072 RESID 378 (V): C 174.265 174.265 174.261 0.004 RESID 378 (V): CA 59.347 59.347 59.701 -0.354 RESID 378 (V): CB 33.127 33.127 32.815 0.312 RESID 378 (V): H 7.633 7.633 7.977 -0.344 RESID 379 (P): HA 4.154 4.154 4.134 0.020 RESID 379 (P): C 177.422 177.422 177.825 -0.403 RESID 379 (P): CA 66.261 66.261 65.280 0.981 RESID 379 (P): CB 32.322 32.322 31.957 0.365 RESID 380 (Y): N 116.348 116.348 117.949 -1.601 RESID 380 (Y): HA 3.864 3.864 4.105 -0.241 RESID 380 (Y): C 177.491 177.491 177.416 0.075 RESID 380 (Y): CA 62.069 62.069 60.758 1.312 RESID 380 (Y): CB 40.234 40.234 37.825 2.409 RESID 380 (Y): H 8.530 8.530 8.064 0.466 RESID 381 (F): N 115.378 115.378 117.809 -2.431 RESID 381 (F): HA 3.678 3.678 3.907 -0.229 RESID 381 (F): C 178.253 178.253 178.237 0.016 RESID 381 (F): CA 60.595 60.595 59.332 1.263 RESID 381 (F): CB 37.421 37.421 38.127 -0.706 RESID 381 (F): H 7.065 7.065 7.663 -0.598 RESID 382 (G): N 107.322 107.322 106.881 0.441 RESID 382 (G): C 175.114 175.114 175.375 -0.261 RESID 382 (G): CA 47.972 47.972 46.842 1.130 RESID 382 (G): H 8.176 8.176 8.117 0.059 RESID 383 (N): N 116.030 116.030 115.760 0.270 RESID 383 (N): HA 4.921 4.921 4.780 0.141 RESID 383 (N): C 175.370 175.370 175.436 -0.066 RESID 383 (N): CA 53.439 53.439 53.322 0.117 RESID 383 (N): CB 39.695 39.695 39.120 0.575 RESID 383 (N): H 7.458 7.458 7.475 -0.017 RESID 384 (R): N 123.074 123.074 118.284 4.790 RESID 384 (R): HA 4.751 4.751 4.680 0.071 RESID 384 (R): C 176.031 176.031 177.059 -1.028 RESID 384 (R): CA 55.074 55.074 55.215 -0.141 RESID 384 (R): CB 31.074 31.074 31.062 0.012 RESID 384 (R): H 7.876 7.876 7.815 0.061 RESID 385 (T): N 108.028 108.028 111.541 -3.513 RESID 385 (T): HA 4.590 4.590 4.348 0.242 RESID 385 (T): C 176.794 176.794 173.865 2.929 RESID 385 (T): CA 62.846 62.846 62.699 0.147 RESID 385 (T): CB 70.771 70.771 68.675 2.096 RESID 385 (T): H 7.778 7.778 7.636 0.142 RESID 386 (S): N 119.570 119.570 117.162 2.408 RESID 386 (S): C 175.890 175.890 175.580 0.310 RESID 386 (S): CA 58.671 58.671 57.546 1.125 RESID 386 (S): CB 64.604 64.604 64.690 -0.086 RESID 386 (S): H 8.386 8.386 7.698 0.688 RESID 387 (Q): HA 3.872 3.872 3.850 0.022 RESID 387 (Q): C 178.290 178.290 177.476 0.814 RESID 387 (Q): CA 60.266 60.266 59.354 0.912 RESID 387 (Q): CB 28.349 28.349 27.750 0.599 RESID 388 (E): N 116.821 116.821 119.430 -2.609 RESID 388 (E): HA 4.118 4.118 4.190 -0.072 RESID 388 (E): C 179.055 179.055 179.007 0.048 RESID 388 (E): CA 59.576 59.576 58.837 0.739 RESID 388 (E): CB 29.802 29.802 28.676 1.126 RESID 388 (E): H 8.851 8.851 8.928 -0.077 RESID 389 (Q): N 116.070 116.070 118.442 -2.372 RESID 389 (Q): HA 4.336 4.336 4.252 0.084 RESID 389 (Q): C 177.801 177.801 178.251 -0.450 RESID 389 (Q): CA 57.647 57.647 58.048 -0.401 RESID 389 (Q): CB 29.677 29.677 28.694 0.984 RESID 389 (Q): H 7.634 7.634 8.427 -0.793 RESID 390 (S): N 113.349 113.349 115.521 -2.172 RESID 390 (S): HA 4.217 4.217 4.667 -0.450 RESID 390 (S): C 174.713 174.713 175.402 -0.689 RESID 390 (S): CA 59.242 59.242 59.414 -0.172 RESID 390 (S): CB 65.382 65.382 63.077 2.305 RESID 390 (S): H 8.232 8.232 8.387 -0.155 RESID 391 (A): N 124.819 124.819 124.027 0.792 RESID 391 (A): HA 3.716 3.716 3.723 -0.007 RESID 391 (A): C 180.395 180.395 179.242 1.153 RESID 391 (A): CA 55.690 55.690 54.967 0.723 RESID 391 (A): CB 18.320 18.320 18.081 0.239 RESID 391 (A): H 7.064 7.064 8.070 -1.006 RESID 392 (G): N 104.842 104.842 106.055 -1.213 RESID 392 (G): C 176.871 176.871 175.664 1.207 RESID 392 (G): CA 47.597 47.597 46.630 0.967 RESID 392 (G): H 8.290 8.290 8.055 0.235 RESID 393 (W): N 122.918 122.918 120.634 2.284 RESID 393 (W): HA 4.754 4.754 4.477 0.277 RESID 393 (W): C 179.303 179.303 177.714 1.589 RESID 393 (W): CA 59.469 59.469 57.822 1.647 RESID 393 (W): CB 30.214 30.214 28.602 1.612 RESID 393 (W): H 8.078 8.078 7.343 0.735 RESID 394 (K): N 123.722 123.722 120.283 3.439 RESID 394 (K): HA 3.394 3.394 3.336 0.058 RESID 394 (K): C 179.354 179.354 178.675 0.679 RESID 394 (K): CA 60.863 60.863 59.861 1.002 RESID 394 (K): CB 31.732 31.732 31.143 0.589 RESID 394 (K): H 7.719 7.719 7.466 0.253 RESID 395 (N): N 118.036 118.036 117.997 0.039 RESID 395 (N): HA 4.255 4.255 4.240 0.015 RESID 395 (N): C 178.194 178.194 176.975 1.219 RESID 395 (N): CA 56.763 56.763 55.749 1.014 RESID 395 (N): CB 38.798 38.798 37.879 0.919 RESID 395 (N): H 7.679 7.679 7.855 -0.176 RESID 396 (S): N 117.816 117.816 116.413 1.403 RESID 396 (S): HA 4.119 4.119 4.183 -0.064 RESID 396 (S): C 177.682 177.682 176.470 1.212 RESID 396 (S): CA 63.167 63.167 61.325 1.842 RESID 396 (S): CB 62.449 62.449 63.098 -0.649 RESID 396 (S): H 8.228 8.228 7.450 0.778 RESID 397 (I): N 125.811 125.811 123.122 2.689 RESID 397 (I): HA 3.253 3.253 3.772 -0.519 RESID 397 (I): C 176.616 176.616 177.724 -1.108 RESID 397 (I): CA 67.027 67.027 65.489 1.538 RESID 397 (I): CB 38.318 38.318 37.856 0.462 RESID 397 (I): H 8.036 8.036 7.763 0.273 RESID 398 (R): N 118.284 118.284 119.435 -1.151 RESID 398 (R): HA 3.642 3.642 3.962 -0.320 RESID 398 (R): C 179.268 179.268 178.815 0.453 RESID 398 (R): CA 60.890 60.890 58.841 2.049 RESID 398 (R): CB 30.236 30.236 29.498 0.738 RESID 398 (R): H 7.799 7.799 8.489 -0.690 RESID 399 (H): N 118.053 118.053 118.573 -0.520 RESID 399 (H): HA 4.320 4.320 4.185 0.135 RESID 399 (H): C 177.716 177.716 177.544 0.172 RESID 399 (H): CA 59.335 59.335 59.463 -0.128 RESID 399 (H): CB 30.475 30.475 29.759 0.716 RESID 399 (H): H 8.589 8.589 8.209 0.380 RESID 400 (N): N 117.586 117.586 118.221 -0.635 RESID 400 (N): HA 4.237 4.237 4.498 -0.261 RESID 400 (N): C 177.187 177.187 177.762 -0.575 RESID 400 (N): CA 57.995 57.995 56.450 1.545 RESID 400 (N): CB 40.893 40.893 38.002 2.891 RESID 400 (N): H 7.942 7.942 8.266 -0.324 RESID 401 (L): N 119.911 119.911 120.160 -0.249 RESID 401 (L): HA 3.774 3.774 3.951 -0.177 RESID 401 (L): C 176.779 176.779 178.957 -2.178 RESID 401 (L): CA 57.728 57.728 57.817 -0.089 RESID 401 (L): CB 40.896 40.896 41.672 -0.776 RESID 401 (L): H 7.932 7.932 8.130 -0.198 RESID 402 (S): N 109.619 109.619 113.566 -3.947 RESID 402 (S): HA 4.464 4.464 4.276 0.188 RESID 402 (S): C 175.363 175.363 176.387 -1.024 RESID 402 (S): CA 60.319 60.319 61.091 -0.772 RESID 402 (S): CB 64.724 64.724 63.385 1.339 RESID 402 (S): H 7.136 7.136 7.824 -0.688 RESID 403 (L): N 121.043 121.043 119.586 1.457 RESID 403 (L): HA 4.285 4.285 4.124 0.161 RESID 403 (L): C 177.566 177.566 177.711 -0.145 RESID 403 (L): CA 56.110 56.110 56.626 -0.516 RESID 403 (L): CB 43.809 43.809 42.486 1.323 RESID 403 (L): H 7.454 7.454 7.925 -0.471 RESID 404 (H): HA 4.762 4.762 4.730 0.032 RESID 404 (H): CB 30.214 30.214 29.669 0.545 RESID 405 (S): HA 4.437 4.437 3.915 0.522 RESID 405 (S): C 174.325 174.325 174.493 -0.168 RESID 405 (S): CA 59.944 59.944 56.356 3.588 RESID 405 (S): CB 63.285 63.285 61.996 1.288 RESID 406 (R): N 119.643 119.643 121.026 -1.383 RESID 406 (R): HA 3.985 3.985 4.283 -0.298 RESID 406 (R): C 175.091 175.091 175.496 -0.405 RESID 406 (R): CA 57.995 57.995 56.676 1.319 RESID 406 (R): CB 31.313 31.313 30.779 0.534 RESID 406 (R): H 7.695 7.695 7.600 0.095 RESID 407 (F): N 117.424 117.424 115.559 1.865 RESID 407 (F): HA 5.638 5.638 4.993 0.645 RESID 407 (F): C 174.790 174.790 173.714 1.076 RESID 407 (F): CA 55.663 55.663 55.509 0.154 RESID 407 (F): CB 42.091 42.091 41.223 0.868 RESID 407 (F): H 8.113 8.113 7.029 1.084 RESID 408 (M): N 120.470 120.470 117.607 2.863 RESID 408 (M): HA 4.962 4.962 5.067 -0.105 RESID 408 (M): CA 54.491 54.491 54.477 0.014 RESID 408 (M): CB 37.012 37.012 36.548 0.464 RESID 408 (M): H 9.525 9.525 9.119 0.406 RESID 409 (R): N 124.783 124.783 122.460 2.323 RESID 409 (R): HA 4.233 4.233 5.231 -0.998 RESID 409 (R): CA 54.491 54.491 54.756 -0.265 RESID 409 (R): CB 31.509 31.509 32.674 -1.165 RESID 409 (R): H 8.207 8.207 8.488 -0.281 RESID 410 (I): N 125.761 125.761 123.825 1.936 RESID 410 (I): HA 4.219 4.219 4.403 -0.184 RESID 410 (I): CA 59.994 59.994 59.994 -0.000 RESID 410 (I): CB 39.601 39.601 40.644 -1.043 RESID 410 (I): H 8.898 8.898 8.815 0.083 RESID 411 (Q): N 124.638 124.638 127.010 -2.372 RESID 411 (Q): HA 4.492 4.492 4.220 0.272 RESID 411 (Q): C 175.363 175.363 174.236 1.127 RESID 411 (Q): CA 55.662 55.662 54.978 0.684 RESID 411 (Q): CB 30.834 30.834 28.444 2.390 RESID 411 (Q): H 8.484 8.484 8.523 -0.039 RESID 412 (N): N 121.426 121.426 123.897 -2.471 RESID 412 (N): HA 4.715 4.715 4.755 -0.040 RESID 412 (N): C 175.040 175.040 175.262 -0.222 RESID 412 (N): CA 53.359 53.359 52.090 1.268 RESID 412 (N): CB 39.636 39.636 39.488 0.148 RESID 412 (N): H 8.490 8.490 8.228 0.262 RESID 413 (E): N 121.627 121.627 120.133 1.494 RESID 413 (E): HA 4.312 4.312 4.314 -0.002 RESID 413 (E): C 176.948 176.948 176.696 0.252 RESID 413 (E): CA 57.164 57.164 56.577 0.587 RESID 413 (E): CB 30.355 30.355 30.570 -0.215 RESID 413 (E): H 8.599 8.599 8.485 0.114 RESID 414 (G): N 109.886 109.886 106.327 3.559 RESID 414 (G): C 174.022 174.022 174.048 -0.026 RESID 414 (G): CA 45.346 45.346 44.462 0.884 RESID 414 (G): H 8.361 8.361 8.119 0.242 RESID 415 (A): N 123.964 123.964 119.044 4.920 RESID 415 (A): HA 4.305 4.305 4.171 0.134 RESID 415 (A): C 178.680 178.680 176.733 1.947 RESID 415 (A): CA 53.090 53.090 52.741 0.349 RESID 415 (A): CB 19.278 19.278 17.625 1.653 RESID 415 (A): H 8.303 8.303 8.272 0.031 RESID 416 (G): N 108.791 108.791 105.084 3.707 RESID 416 (G): C 174.696 174.696 173.158 1.538 RESID 416 (G): CA 45.989 45.989 45.099 0.889 RESID 416 (G): H 8.490 8.490 7.592 0.898 RESID 417 (K): N 119.953 119.953 118.870 1.083 RESID 417 (K): HA 4.348 4.348 4.532 -0.184 RESID 417 (K): C 176.718 176.718 176.376 0.342 RESID 417 (K): CA 56.258 56.258 55.789 0.469 RESID 417 (K): CB 33.049 33.049 33.207 -0.158 RESID 417 (K): H 8.068 8.068 8.411 -0.343 RESID 418 (S): N 116.367 116.367 117.381 -1.014 RESID 418 (S): HA 4.470 4.470 4.489 -0.019 RESID 418 (S): C 173.638 173.638 173.299 0.339 RESID 418 (S): CA 58.544 58.544 58.032 0.511 RESID 418 (S): CB 64.604 64.604 62.506 2.098 RESID 418 (S): H 8.139 8.139 8.014 0.125 RESID 419 (S): N 116.861 116.861 119.020 -2.159 RESID 419 (S): HA 4.698 4.698 3.970 0.728 RESID 419 (S): C 174.344 174.344 173.726 0.618 RESID 419 (S): CA 58.456 58.456 57.669 0.787 RESID 419 (S): CB 65.442 65.442 64.222 1.220 RESID 419 (S): H 8.096 8.096 7.609 0.487 RESID 420 (W): N 121.956 121.956 121.173 0.783 RESID 420 (W): HA 4.731 4.731 4.876 -0.145 RESID 420 (W): C 175.034 175.034 175.154 -0.120 RESID 420 (W): CA 57.007 57.007 55.815 1.192 RESID 420 (W): CB 32.803 32.803 31.751 1.052 RESID 420 (W): H 8.526 8.526 7.732 0.794 RESID 421 (W): HA 5.300 5.300 5.311 -0.011 RESID 421 (W): CA 57.081 57.081 55.648 1.433 RESID 421 (W): CB 31.509 31.509 32.172 -0.663 RESID 422 (V): N 112.446 112.446 115.945 -3.499 RESID 422 (V): HA 5.206 5.206 4.235 0.971 RESID 422 (V): C 176.095 176.095 174.269 1.826 RESID 422 (V): CA 59.302 59.302 58.927 0.375 RESID 422 (V): CB 37.335 37.335 35.760 1.575 RESID 422 (V): H 8.947 8.947 9.227 -0.280 RESID 423 (I): N 121.997 121.997 121.419 0.578 RESID 423 (I): HA 4.552 4.552 4.327 0.225 RESID 423 (I): C 175.733 175.733 175.056 0.677 RESID 423 (I): CA 61.023 61.023 61.241 -0.218 RESID 423 (I): CB 38.977 38.977 38.017 0.959 RESID 423 (I): H 8.792 8.792 8.175 0.617 RESID 424 (N): N 126.653 126.653 125.786 0.867 RESID 424 (N): HA 4.761 4.761 4.729 0.032 RESID 424 (N): C 174.915 174.915 175.258 -0.343 RESID 424 (N): CA 50.931 50.931 51.346 -0.415 RESID 424 (N): CB 39.277 39.277 39.336 -0.059 RESID 424 (N): H 8.744 8.744 8.655 0.090 RESID 425 (P): HA 4.363 4.363 4.458 -0.095 RESID 425 (P): C 176.912 176.912 177.999 -1.087 RESID 425 (P): CA 64.066 64.066 64.979 -0.913 RESID 425 (P): CB 32.750 32.750 32.291 0.459 RESID 426 (D): N 118.148 118.148 118.943 -0.795 RESID 426 (D): HA 4.623 4.623 4.478 0.145 RESID 426 (D): C 175.814 175.814 176.626 -0.812 RESID 426 (D): CA 54.511 54.511 55.369 -0.858 RESID 426 (D): CB 41.552 41.552 40.847 0.705 RESID 426 (D): H 7.864 7.864 8.073 -0.209 RESID 427 (A): N 123.416 123.416 120.174 3.242 RESID 427 (A): HA 4.239 4.239 4.431 -0.192 RESID 427 (A): C 177.400 177.400 176.340 1.060 RESID 427 (A): CA 52.581 52.581 52.334 0.247 RESID 427 (A): CB 19.398 19.398 19.573 -0.174 RESID 427 (A): H 7.550 7.550 7.410 0.140 RESID 428 (K): N 121.997 121.997 118.401 3.596 RESID 428 (K): HA 4.580 4.580 4.918 -0.338 RESID 428 (K): C 174.607 174.607 173.647 0.960 RESID 428 (K): CA 54.491 54.491 52.556 1.935 RESID 428 (K): CB 32.803 32.803 32.527 0.276 RESID 428 (K): H 8.124 8.124 7.351 0.773 RESID 429 (P): HA 4.426 4.426 4.270 0.156 RESID 429 (P): C 177.695 177.695 177.423 0.272 RESID 429 (P): CA 63.719 63.719 64.100 -0.381 RESID 429 (P): CB 32.391 32.391 30.733 1.658 RESID 430 (G): N 109.390 109.390 109.694 -0.304 RESID 430 (G): C 174.142 174.142 174.518 -0.376 RESID 430 (G): CA 45.426 45.426 45.431 -0.005 RESID 430 (G): H 8.477 8.477 8.510 -0.033 RESID 431 (R): N 120.364 120.364 119.766 0.598 RESID 431 (R): HA 4.343 4.343 4.507 -0.164 RESID 431 (R): C 176.022 176.022 174.214 1.808 RESID 431 (R): CA 56.065 56.065 54.836 1.229 RESID 431 (R): CB 31.193 31.193 31.263 -0.070 RESID 431 (R): H 8.153 8.153 7.720 0.433 RESID 432 (N): N 121.167 121.167 122.109 -0.942 RESID 432 (N): HA 4.976 4.976 5.053 -0.077 RESID 432 (N): CA 51.578 51.578 49.849 1.729 RESID 432 (N): CB 39.277 39.277 39.720 -0.443 RESID 432 (N): H 8.574 8.574 8.606 -0.032 RESID 433 (P): HA 4.426 4.426 4.563 -0.137 RESID 433 (P): C 177.031 177.031 176.417 0.614 RESID 433 (P): CA 63.692 63.692 62.625 1.067 RESID 433 (P): CB 32.391 32.391 33.032 -0.641 RESID 434 (R): N 120.613 120.613 122.062 -1.449 RESID 434 (R): HA 4.339 4.339 4.382 -0.043 RESID 434 (R): C 176.513 176.513 176.056 0.457 RESID 434 (R): CA 56.562 56.562 55.751 0.811 RESID 434 (R): CB 30.954 30.954 30.314 0.640 RESID 434 (R): H 8.327 8.327 8.513 -0.186 RESID 435 (R): N 122.190 122.190 127.085 -4.895 RESID 435 (R): HA 4.344 4.344 4.442 -0.098 RESID 435 (R): C 176.266 176.266 176.191 0.075 RESID 435 (R): CA 56.351 56.351 55.966 0.385 RESID 435 (R): CB 31.119 31.119 31.522 -0.403 RESID 435 (R): H 8.243 8.243 8.412 -0.169 RESID 436 (Q): N 122.119 122.119 124.900 -2.781 RESID 436 (Q): HA 4.342 4.342 4.124 0.218 RESID 436 (Q): C 176.022 176.022 175.710 0.312 RESID 436 (Q): CA 56.039 56.039 56.418 -0.379 RESID 436 (Q): CB 29.816 29.816 29.554 0.262 RESID 436 (Q): H 8.431 8.431 9.265 -0.834 RESID 437 (R): N 122.860 122.860 123.273 -0.413 RESID 437 (R): HA 4.338 4.338 4.079 0.259 RESID 437 (R): C 176.402 176.402 177.530 -1.128 RESID 437 (R): CA 56.629 56.629 57.683 -1.054 RESID 437 (R): CB 31.074 31.074 29.500 1.574 RESID 437 (R): H 8.480 8.480 8.834 -0.354 RESID 438 (S): N 117.240 117.240 112.996 4.244 RESID 438 (S): HA 4.467 4.467 4.146 0.321 RESID 438 (S): C 174.389 174.389 173.475 0.914 RESID 438 (S): CA 58.522 58.522 58.657 -0.135 RESID 438 (S): CB 64.364 64.364 63.333 1.031 RESID 438 (S): H 8.390 8.390 7.837 0.553 RESID 439 (A): N 126.108 126.108 124.652 1.456 RESID 439 (A): HA 4.399 4.399 4.659 -0.260 RESID 439 (A): C 177.887 177.887 176.733 1.154 RESID 439 (A): CA 52.984 52.984 52.121 0.863 RESID 439 (A): CB 19.757 19.757 18.073 1.683 RESID 439 (A): H 8.446 8.446 8.176 0.270 RESID 440 (T): N 112.958 112.958 115.771 -2.813 RESID 440 (T): HA 4.339 4.339 4.550 -0.211 RESID 440 (T): C 174.432 174.432 173.864 0.568 RESID 440 (T): CA 61.989 61.989 61.248 0.741 RESID 440 (T): CB 70.292 70.292 70.470 -0.178 RESID 440 (T): H 8.090 8.090 8.249 -0.159 RESID 441 (L): N 124.863 124.863 123.280 1.583 RESID 441 (L): HA 4.397 4.397 4.735 -0.338 RESID 441 (L): C 176.342 176.342 176.015 0.327 RESID 441 (L): CA 55.503 55.503 54.882 0.621 RESID 441 (L): CB 42.630 42.630 42.717 -0.087 RESID 441 (L): H 8.232 8.232 8.559 -0.327 N HA C CA CB H RESID 344 (W): 5.371 -0.110 -0.601 -0.201 -1.189 1.899 RESID 345 (G): 4.544 ----- -0.550 -0.829 ----- -0.333 RESID 346 (A): -1.874 -0.593 1.366 1.030 0.083 0.009 RESID 347 (E): -1.286 -0.067 -0.293 1.653 1.009 0.335 RESID 348 (S): 3.562 -0.299 -0.387 -0.059 1.056 0.666 RESID 349 (Y): -4.725 -0.290 1.076 1.826 2.450 -0.440 RESID 350 (S): -2.778 -0.301 0.433 1.636 0.496 -0.316 RESID 351 (D): -0.075 -0.086 1.285 0.352 0.291 -0.230 RESID 352 (L): 1.618 -0.008 -1.127 0.763 1.732 0.125 RESID 353 (I): -0.502 -0.231 -0.216 0.476 0.561 -0.243 RESID 354 (A): -2.746 0.032 -0.187 0.550 -0.059 -0.116 RESID 355 (K): -0.189 -0.104 0.102 1.322 0.961 0.177 RESID 356 (A): 1.568 -0.586 2.253 0.127 -0.271 0.063 RESID 357 (L): -1.091 -0.106 0.650 1.520 0.763 -0.133 RESID 358 (K): -2.110 0.058 -2.030 -1.367 0.404 -0.213 RESID 359 (S): 1.144 0.028 -0.936 -0.537 0.837 -0.187 RESID 360 (T): -2.607 0.278 2.506 -1.170 4.140 -0.371 RESID 361 (F): -1.804 0.252 1.536 -0.277 -0.446 1.224 RESID 362 (D): 0.254 -0.136 1.166 -1.948 0.034 -0.204 RESID 363 (G): 3.188 ----- 0.518 1.305 ----- -0.285 RESID 364 (R): -4.136 1.293 1.498 -1.517 2.484 -0.584 RESID 365 (M): -1.687 0.547 2.445 2.606 3.494 0.743 RESID 366 (R): 0.841 0.244 1.631 -0.417 0.340 0.447 RESID 367 (L): -0.749 -0.414 0.289 1.362 0.065 0.044 RESID 368 (N): -2.732 -0.541 0.392 0.751 0.849 -0.320 RESID 369 (E): -2.613 0.062 0.922 0.229 0.138 -0.443 RESID 370 (I): 3.741 0.103 0.659 0.772 0.520 0.031 RESID 371 (Y): -0.468 0.178 -0.442 -2.483 -0.365 0.555 RESID 372 (N): -2.519 -0.000 0.112 -0.097 0.523 -0.097 RESID 373 (W): 0.778 -0.244 1.698 1.252 0.488 0.130 RESID 374 (F): 4.222 -0.360 -1.063 0.407 1.692 0.520 RESID 375 (A): -5.521 -0.499 -0.009 -0.215 0.618 -0.764 RESID 376 (S): -3.223 -0.028 -0.534 -0.882 1.317 -0.444 RESID 377 (N): -2.607 -0.047 -0.873 0.548 0.893 -0.655 RESID 378 (V): -0.679 0.072 0.004 -0.354 0.312 -0.344 RESID 379 (P): ----- 0.020 -0.403 0.981 0.365 ----- RESID 380 (Y): -1.601 -0.241 0.075 1.312 2.409 0.466 RESID 381 (F): -2.431 -0.229 0.016 1.263 -0.706 -0.598 RESID 382 (G): 0.441 ----- -0.261 1.130 ----- 0.059 RESID 383 (N): 0.270 0.141 -0.066 0.117 0.575 -0.017 RESID 384 (R): 4.790 0.071 -1.028 -0.141 0.012 0.061 RESID 385 (T): -3.513 0.242 2.929 0.147 2.096 0.142 RESID 386 (S): 2.408 ----- 0.310 1.125 -0.086 0.688 RESID 387 (Q): ----- 0.022 0.814 0.912 0.599 ----- RESID 388 (E): -2.609 -0.072 0.048 0.739 1.126 -0.077 RESID 389 (Q): -2.372 0.084 -0.450 -0.401 0.984 -0.793 RESID 390 (S): -2.172 -0.450 -0.689 -0.172 2.305 -0.155 RESID 391 (A): 0.792 -0.007 1.153 0.723 0.239 -1.006 RESID 392 (G): -1.213 ----- 1.207 0.967 ----- 0.235 RESID 393 (W): 2.284 0.277 1.589 1.647 1.612 0.735 RESID 394 (K): 3.439 0.058 0.679 1.002 0.589 0.253 RESID 395 (N): 0.039 0.015 1.219 1.014 0.919 -0.176 RESID 396 (S): 1.403 -0.064 1.212 1.842 -0.649 0.778 RESID 397 (I): 2.689 -0.519 -1.108 1.538 0.462 0.273 RESID 398 (R): -1.151 -0.320 0.453 2.049 0.738 -0.690 RESID 399 (H): -0.520 0.135 0.172 -0.128 0.716 0.380 RESID 400 (N): -0.635 -0.261 -0.575 1.545 2.891 -0.324 RESID 401 (L): -0.249 -0.177 -2.178 -0.089 -0.776 -0.198 RESID 402 (S): -3.947 0.188 -1.024 -0.772 1.339 -0.688 RESID 403 (L): 1.457 0.161 -0.145 -0.516 1.323 -0.471 RESID 404 (H): ----- 0.032 ----- ----- 0.545 ----- RESID 405 (S): ----- 0.522 -0.168 3.588 1.288 ----- RESID 406 (R): -1.383 -0.298 -0.405 1.319 0.534 0.095 RESID 407 (F): 1.865 0.645 1.076 0.154 0.868 1.084 RESID 408 (M): 2.863 -0.105 ----- 0.014 0.464 0.406 RESID 409 (R): 2.323 -0.998 ----- -0.265 -1.165 -0.281 RESID 410 (I): 1.936 -0.184 ----- -0.000 -1.043 0.083 RESID 411 (Q): -2.372 0.272 1.127 0.684 2.390 -0.039 RESID 412 (N): -2.471 -0.040 -0.222 1.268 0.148 0.262 RESID 413 (E): 1.494 -0.002 0.252 0.587 -0.215 0.114 RESID 414 (G): 3.559 ----- -0.026 0.884 ----- 0.242 RESID 415 (A): 4.920 0.134 1.947 0.349 1.653 0.031 RESID 416 (G): 3.707 ----- 1.538 0.889 ----- 0.898 RESID 417 (K): 1.083 -0.184 0.342 0.469 -0.158 -0.343 RESID 418 (S): -1.014 -0.019 0.339 0.511 2.098 0.125 RESID 419 (S): -2.159 0.728 0.618 0.787 1.220 0.487 RESID 420 (W): 0.783 -0.145 -0.120 1.192 1.052 0.794 RESID 421 (W): ----- -0.011 ----- 1.433 -0.663 ----- RESID 422 (V): -3.499 0.971 1.826 0.375 1.575 -0.280 RESID 423 (I): 0.578 0.225 0.677 -0.218 0.959 0.617 RESID 424 (N): 0.867 0.032 -0.343 -0.415 -0.059 0.090 RESID 425 (P): ----- -0.095 -1.087 -0.913 0.459 ----- RESID 426 (D): -0.795 0.145 -0.812 -0.858 0.705 -0.209 RESID 427 (A): 3.242 -0.192 1.060 0.247 -0.174 0.140 RESID 428 (K): 3.596 -0.338 0.960 1.935 0.276 0.773 RESID 429 (P): ----- 0.156 0.272 -0.381 1.658 ----- RESID 430 (G): -0.304 ----- -0.376 -0.005 ----- -0.033 RESID 431 (R): 0.598 -0.164 1.808 1.229 -0.070 0.433 RESID 432 (N): -0.942 -0.077 ----- 1.729 -0.443 -0.032 RESID 433 (P): ----- -0.137 0.614 1.067 -0.641 ----- RESID 434 (R): -1.449 -0.043 0.457 0.811 0.640 -0.186 RESID 435 (R): -4.895 -0.098 0.075 0.385 -0.403 -0.169 RESID 436 (Q): -2.781 0.218 0.312 -0.379 0.262 -0.834 RESID 437 (R): -0.413 0.259 -1.128 -1.054 1.574 -0.354 RESID 438 (S): 4.244 0.321 0.914 -0.135 1.031 0.553 RESID 439 (A): 1.456 -0.260 1.154 0.863 1.683 0.270 RESID 440 (T): -2.813 -0.211 0.568 0.741 -0.178 -0.159 RESID 441 (L): 1.583 -0.338 0.327 0.621 -0.087 -0.327 DATA CS_STAT_INFO N RMS: 2.524 ppm Count: 90 Average Difference: 0.076 +/- 2.537 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 91 Average Difference: 0.023 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 93 Average Difference: -0.309 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 98 Average Difference: -0.476 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 92 Average Difference: -0.691 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 90 Average Difference: -0.037 +/- 0.491 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 4.177 -0.136 RESID 343 (P): C 174.172 174.172 176.338 -2.166 RESID 343 (P): CA 65.174 65.174 64.545 0.629 RESID 343 (P): CB 32.480 32.480 32.150 0.330 RESID 344 (W): N 122.425 122.425 118.214 4.211 RESID 344 (W): HA 4.372 4.372 4.534 -0.162 RESID 344 (W): C 174.887 174.887 175.979 -1.092 RESID 344 (W): CA 56.991 56.991 57.246 -0.255 RESID 344 (W): CB 28.513 28.513 29.800 -1.287 RESID 344 (W): H 9.033 9.033 7.107 1.926 RESID 345 (G): N 111.841 111.841 106.910 4.931 RESID 345 (G): C 172.529 172.529 173.305 -0.776 RESID 345 (G): CA 44.033 44.033 44.859 -0.826 RESID 345 (G): H 6.908 6.908 7.465 -0.557 RESID 346 (A): N 121.121 121.121 124.049 -2.928 RESID 346 (A): HA 4.039 4.039 4.547 -0.508 RESID 346 (A): C 179.149 179.149 178.070 1.079 RESID 346 (A): CA 53.734 53.734 53.062 0.672 RESID 346 (A): CB 19.817 19.817 19.333 0.484 RESID 346 (A): H 8.381 8.381 8.442 -0.061 RESID 347 (E): N 117.999 117.999 118.669 -0.670 RESID 347 (E): HA 4.317 4.317 4.340 -0.023 RESID 347 (E): C 176.616 176.616 176.984 -0.368 RESID 347 (E): CA 58.317 58.317 56.746 1.571 RESID 347 (E): CB 31.133 31.133 30.186 0.947 RESID 347 (E): H 8.740 8.740 8.510 0.230 RESID 348 (S): N 118.274 118.274 114.485 3.789 RESID 348 (S): HA 4.779 4.779 5.341 -0.562 RESID 348 (S): C 175.933 175.933 176.299 -0.366 RESID 348 (S): CA 57.600 57.600 57.335 0.265 RESID 348 (S): CB 66.145 66.145 64.877 1.268 RESID 348 (S): H 9.103 9.103 9.037 0.066 RESID 349 (Y): N 118.026 118.026 122.375 -4.349 RESID 349 (Y): HA 4.141 4.141 4.536 -0.395 RESID 349 (Y): C 179.191 179.191 178.019 1.172 RESID 349 (Y): CA 65.365 65.365 63.563 1.802 RESID 349 (Y): CB 40.294 40.294 37.902 2.392 RESID 349 (Y): H 9.172 9.172 9.739 -0.567 RESID 350 (S): N 112.002 112.002 114.731 -2.729 RESID 350 (S): HA 3.925 3.925 4.171 -0.246 RESID 350 (S): C 177.172 177.172 176.380 0.792 RESID 350 (S): CA 63.141 63.141 62.093 1.048 RESID 350 (S): CB 62.908 62.908 62.301 0.607 RESID 350 (S): H 8.542 8.542 8.818 -0.276 RESID 351 (D): N 122.398 122.398 121.590 0.808 RESID 351 (D): HA 4.390 4.390 4.439 -0.049 RESID 351 (D): C 179.798 179.798 178.348 1.450 RESID 351 (D): CA 57.647 57.647 57.246 0.401 RESID 351 (D): CB 40.893 40.893 40.500 0.393 RESID 351 (D): H 8.115 8.115 8.369 -0.254 RESID 352 (L): N 121.671 121.671 119.862 1.809 RESID 352 (L): HA 3.855 3.855 3.848 0.007 RESID 352 (L): C 177.708 177.708 178.861 -1.153 RESID 352 (L): CA 57.995 57.995 57.215 0.780 RESID 352 (L): CB 43.408 43.408 41.685 1.723 RESID 352 (L): H 8.079 8.079 7.717 0.362 RESID 353 (I): N 119.449 119.449 119.897 -0.448 RESID 353 (I): HA 3.314 3.314 3.594 -0.280 RESID 353 (I): C 177.400 177.400 177.682 -0.282 RESID 353 (I): CA 66.196 66.196 65.812 0.384 RESID 353 (I): CB 38.139 38.139 37.687 0.452 RESID 353 (I): H 8.636 8.636 8.844 -0.208 RESID 354 (A): N 119.386 119.386 121.700 -2.314 RESID 354 (A): HA 4.019 4.019 3.997 0.022 RESID 354 (A): C 179.081 179.081 179.246 -0.165 RESID 354 (A): CA 56.039 56.039 55.481 0.558 RESID 354 (A): CB 17.961 17.961 18.066 -0.105 RESID 354 (A): H 8.071 8.071 8.260 -0.189 RESID 355 (K): N 118.475 118.475 118.560 -0.085 RESID 355 (K): HA 3.622 3.622 3.759 -0.137 RESID 355 (K): C 178.484 178.484 178.345 0.139 RESID 355 (K): CA 60.220 60.220 58.951 1.269 RESID 355 (K): CB 33.049 33.049 32.096 0.953 RESID 355 (K): H 7.467 7.467 7.266 0.201 RESID 356 (A): N 123.300 123.300 121.881 1.419 RESID 356 (A): HA 1.794 1.794 2.498 -0.704 RESID 356 (A): C 181.060 181.060 178.908 2.152 RESID 356 (A): CA 54.431 54.431 54.302 0.129 RESID 356 (A): CB 17.520 17.520 17.732 -0.211 RESID 356 (A): H 7.394 7.394 7.012 0.382 RESID 357 (L): N 119.048 119.048 119.147 -0.099 RESID 357 (L): HA 3.763 3.763 3.885 -0.122 RESID 357 (L): C 179.849 179.849 179.677 0.172 RESID 357 (L): CA 58.933 58.933 57.533 1.400 RESID 357 (L): CB 41.432 41.432 40.398 1.034 RESID 357 (L): H 8.157 8.157 8.086 0.071 RESID 358 (K): N 117.047 117.047 118.476 -1.429 RESID 358 (K): HA 4.202 4.202 4.005 0.197 RESID 358 (K): C 177.102 177.102 179.511 -2.409 RESID 358 (K): CA 57.995 57.995 58.871 -0.876 RESID 358 (K): CB 32.451 32.451 31.796 0.655 RESID 358 (K): H 8.030 8.030 8.519 -0.489 RESID 359 (S): N 114.984 114.984 113.505 1.479 RESID 359 (S): HA 4.404 4.404 4.379 0.025 RESID 359 (S): C 174.525 174.525 175.467 -0.942 RESID 359 (S): CA 60.318 60.318 61.102 -0.784 RESID 359 (S): CB 64.125 64.125 63.495 0.630 RESID 359 (S): H 7.677 7.677 7.750 -0.073 RESID 360 (T): N 112.795 112.795 116.184 -3.389 RESID 360 (T): HA 4.799 4.799 4.583 0.216 RESID 360 (T): C 175.953 175.953 173.428 2.525 RESID 360 (T): CA 60.587 60.587 61.517 -0.930 RESID 360 (T): CB 72.208 72.208 68.685 3.523 RESID 360 (T): H 7.314 7.314 7.722 -0.408 RESID 361 (F): N 121.665 121.665 123.135 -1.470 RESID 361 (F): HA 4.439 4.439 4.234 0.205 RESID 361 (F): C 176.895 176.895 175.262 1.633 RESID 361 (F): CA 60.533 60.533 60.200 0.333 RESID 361 (F): CB 38.977 38.977 39.411 -0.434 RESID 361 (F): H 8.885 8.885 7.684 1.201 RESID 362 (D): N 115.767 115.767 118.406 -2.639 RESID 362 (D): HA 4.477 4.477 4.637 -0.160 RESID 362 (D): C 177.384 177.384 176.030 1.354 RESID 362 (D): CA 52.796 52.796 54.742 -1.946 RESID 362 (D): CB 40.833 40.833 41.067 -0.234 RESID 362 (D): H 8.132 8.132 8.151 -0.019 RESID 363 (G): N 110.670 110.670 109.192 1.478 RESID 363 (G): C 173.237 173.237 172.759 0.478 RESID 363 (G): CA 46.605 46.605 45.183 1.422 RESID 363 (G): H 7.823 7.823 8.226 -0.403 RESID 364 (R): N 114.890 114.890 118.847 -3.957 RESID 364 (R): HA 5.625 5.625 4.271 1.354 RESID 364 (R): C 175.916 175.916 174.376 1.540 RESID 364 (R): CA 53.868 53.868 55.379 -1.511 RESID 364 (R): CB 34.307 34.307 32.222 2.085 RESID 364 (R): H 7.269 7.269 7.914 -0.645 RESID 365 (M): N 118.995 118.995 121.195 -2.200 RESID 365 (M): HA 5.059 5.059 4.667 0.392 RESID 365 (M): C 176.445 176.445 174.094 2.351 RESID 365 (M): CA 56.977 56.977 54.492 2.485 RESID 365 (M): CB 40.577 40.577 37.308 3.269 RESID 365 (M): H 8.714 8.714 7.909 0.805 RESID 366 (R): N 121.877 121.877 123.548 -1.671 RESID 366 (R): HA 4.769 4.769 4.610 0.159 RESID 366 (R): C 178.544 178.544 177.149 1.395 RESID 366 (R): CA 55.396 55.396 56.627 -1.231 RESID 366 (R): CB 31.672 31.672 31.056 0.616 RESID 366 (R): H 9.010 9.010 8.675 0.335 RESID 367 (L): N 123.889 123.889 124.705 -0.816 RESID 367 (L): HA 3.578 3.578 4.146 -0.568 RESID 367 (L): C 177.691 177.691 177.902 -0.211 RESID 367 (L): CA 59.229 59.229 57.969 1.260 RESID 367 (L): CB 41.867 41.867 42.170 -0.303 RESID 367 (L): H 9.188 9.188 9.069 0.119 RESID 368 (N): N 112.003 112.003 116.374 -4.371 RESID 368 (N): HA 4.139 4.139 4.785 -0.646 RESID 368 (N): C 177.997 177.997 177.910 0.087 RESID 368 (N): CA 56.656 56.656 56.311 0.345 RESID 368 (N): CB 38.019 38.019 38.101 -0.082 RESID 368 (N): H 8.495 8.495 8.819 -0.324 RESID 369 (E): N 118.127 118.127 121.315 -3.188 RESID 369 (E): HA 4.217 4.217 4.422 -0.205 RESID 369 (E): C 179.542 179.542 178.910 0.632 RESID 369 (E): CA 59.243 59.243 58.804 0.439 RESID 369 (E): CB 29.696 29.696 29.817 -0.121 RESID 369 (E): H 7.138 7.138 7.695 -0.557 RESID 370 (I): N 124.298 124.298 120.719 3.579 RESID 370 (I): HA 3.856 3.856 3.795 0.061 RESID 370 (I): C 179.098 179.098 178.397 0.701 RESID 370 (I): CA 66.383 66.383 65.694 0.689 RESID 370 (I): CB 38.318 38.318 37.858 0.460 RESID 370 (I): H 7.828 7.828 8.118 -0.290 RESID 371 (Y): N 117.604 117.604 117.554 0.050 RESID 371 (Y): HA 4.594 4.594 4.430 0.164 RESID 371 (Y): C 178.123 178.123 178.564 -0.441 RESID 371 (Y): CA 58.344 58.344 61.255 -2.911 RESID 371 (Y): CB 36.882 36.882 37.117 -0.235 RESID 371 (Y): H 7.977 7.977 7.509 0.468 RESID 372 (N): N 115.807 115.807 119.459 -3.652 RESID 372 (N): HA 4.621 4.621 4.646 -0.025 RESID 372 (N): C 177.792 177.792 177.393 0.399 RESID 372 (N): CA 56.306 56.306 56.178 0.128 RESID 372 (N): CB 38.618 38.618 38.418 0.200 RESID 372 (N): H 8.144 8.144 7.936 0.208 RESID 373 (W): N 124.052 124.052 123.733 0.319 RESID 373 (W): HA 4.005 4.005 4.270 -0.265 RESID 373 (W): C 180.002 180.002 178.019 1.983 RESID 373 (W): CA 63.283 63.283 62.130 1.153 RESID 373 (W): CB 29.816 29.816 29.485 0.331 RESID 373 (W): H 8.656 8.656 8.509 0.147 RESID 374 (F): N 121.997 121.997 117.839 4.158 RESID 374 (F): HA 3.716 3.716 4.075 -0.359 RESID 374 (F): C 177.068 177.068 178.099 -1.031 RESID 374 (F): CA 62.874 62.874 62.403 0.471 RESID 374 (F): CB 40.175 40.175 38.352 1.823 RESID 374 (F): H 8.792 8.792 8.433 0.359 RESID 375 (A): N 116.174 116.174 121.114 -4.940 RESID 375 (A): HA 3.653 3.653 4.158 -0.505 RESID 375 (A): C 178.979 178.979 178.656 0.323 RESID 375 (A): CA 54.699 54.699 54.752 -0.053 RESID 375 (A): CB 19.338 19.338 18.707 0.631 RESID 375 (A): H 7.781 7.781 8.179 -0.398 RESID 376 (S): N 109.577 109.577 112.950 -3.373 RESID 376 (S): HA 4.247 4.247 4.274 -0.027 RESID 376 (S): C 175.310 175.310 175.802 -0.492 RESID 376 (S): CA 60.568 60.568 61.382 -0.814 RESID 376 (S): CB 64.694 64.694 63.443 1.251 RESID 376 (S): H 7.909 7.909 7.969 -0.060 RESID 377 (N): N 114.898 114.898 117.395 -2.497 RESID 377 (N): HA 4.476 4.476 4.515 -0.039 RESID 377 (N): C 174.184 174.184 174.973 -0.789 RESID 377 (N): CA 54.752 54.752 54.155 0.597 RESID 377 (N): CB 40.661 40.661 39.617 1.044 RESID 377 (N): H 7.405 7.405 8.022 -0.617 RESID 378 (V): N 121.731 121.731 121.788 -0.057 RESID 378 (V): HA 4.640 4.640 4.600 0.040 RESID 378 (V): C 174.265 174.265 174.291 -0.026 RESID 378 (V): CA 59.347 59.347 59.238 0.109 RESID 378 (V): CB 33.127 33.127 33.587 -0.460 RESID 378 (V): H 7.633 7.633 7.879 -0.246 RESID 379 (P): HA 4.154 4.154 4.192 -0.038 RESID 379 (P): C 177.422 177.422 177.791 -0.369 RESID 379 (P): CA 66.261 66.261 65.370 0.891 RESID 379 (P): CB 32.322 32.322 32.048 0.274 RESID 380 (Y): N 116.348 116.348 117.004 -0.656 RESID 380 (Y): HA 3.864 3.864 4.424 -0.560 RESID 380 (Y): C 177.491 177.491 176.276 1.215 RESID 380 (Y): CA 62.069 62.069 59.685 2.384 RESID 380 (Y): CB 40.234 40.234 37.742 2.492 RESID 380 (Y): H 8.530 8.530 8.093 0.437 RESID 381 (F): N 115.378 115.378 115.620 -0.242 RESID 381 (F): HA 3.678 3.678 3.991 -0.313 RESID 381 (F): C 178.253 178.253 178.515 -0.262 RESID 381 (F): CA 60.595 60.595 58.461 2.134 RESID 381 (F): CB 37.421 37.421 38.339 -0.918 RESID 381 (F): H 7.065 7.065 7.140 -0.075 RESID 382 (G): N 107.322 107.322 108.062 -0.740 RESID 382 (G): C 175.114 175.114 175.173 -0.059 RESID 382 (G): CA 47.972 47.972 46.871 1.101 RESID 382 (G): H 8.176 8.176 8.093 0.083 RESID 383 (N): N 116.030 116.030 115.442 0.588 RESID 383 (N): HA 4.921 4.921 4.590 0.331 RESID 383 (N): C 175.370 175.370 175.305 0.065 RESID 383 (N): CA 53.439 53.439 53.492 -0.053 RESID 383 (N): CB 39.695 39.695 39.113 0.582 RESID 383 (N): H 7.458 7.458 7.514 -0.056 RESID 384 (R): N 123.074 123.074 121.354 1.720 RESID 384 (R): HA 4.751 4.751 4.773 -0.022 RESID 384 (R): C 176.031 176.031 175.675 0.356 RESID 384 (R): CA 55.074 55.074 55.680 -0.606 RESID 384 (R): CB 31.074 31.074 30.493 0.581 RESID 384 (R): H 7.876 7.876 7.734 0.142 RESID 385 (T): N 108.028 108.028 111.962 -3.934 RESID 385 (T): HA 4.590 4.590 4.554 0.036 RESID 385 (T): C 176.794 176.794 174.943 1.851 RESID 385 (T): CA 62.846 62.846 61.697 1.149 RESID 385 (T): CB 70.771 70.771 69.738 1.033 RESID 385 (T): H 7.778 7.778 8.049 -0.271 RESID 386 (S): N 119.570 119.570 116.522 3.048 RESID 386 (S): C 175.890 175.890 176.219 -0.329 RESID 386 (S): CA 58.671 58.671 57.447 1.224 RESID 386 (S): CB 64.604 64.604 64.653 -0.049 RESID 386 (S): H 8.386 8.386 7.935 0.451 RESID 387 (Q): HA 3.872 3.872 3.933 -0.061 RESID 387 (Q): C 178.290 178.290 178.184 0.106 RESID 387 (Q): CA 60.266 60.266 59.511 0.754 RESID 387 (Q): CB 28.349 28.349 28.818 -0.469 RESID 388 (E): N 116.821 116.821 118.090 -1.269 RESID 388 (E): HA 4.118 4.118 4.067 0.051 RESID 388 (E): C 179.055 179.055 178.873 0.182 RESID 388 (E): CA 59.576 59.576 58.848 0.728 RESID 388 (E): CB 29.802 29.802 29.125 0.677 RESID 388 (E): H 8.851 8.851 8.571 0.280 RESID 389 (Q): N 116.070 116.070 117.318 -1.248 RESID 389 (Q): HA 4.336 4.336 4.205 0.131 RESID 389 (Q): C 177.801 177.801 178.228 -0.427 RESID 389 (Q): CA 57.647 57.647 58.370 -0.723 RESID 389 (Q): CB 29.677 29.677 28.494 1.183 RESID 389 (Q): H 7.634 7.634 8.322 -0.688 RESID 390 (S): N 113.349 113.349 112.020 1.329 RESID 390 (S): HA 4.217 4.217 4.631 -0.414 RESID 390 (S): C 174.713 174.713 175.006 -0.293 RESID 390 (S): CA 59.242 59.242 60.126 -0.884 RESID 390 (S): CB 65.382 65.382 63.993 1.389 RESID 390 (S): H 8.232 8.232 8.511 -0.279 RESID 391 (A): N 124.819 124.819 125.604 -0.785 RESID 391 (A): HA 3.716 3.716 3.744 -0.028 RESID 391 (A): C 180.395 180.395 179.332 1.063 RESID 391 (A): CA 55.690 55.690 54.901 0.789 RESID 391 (A): CB 18.320 18.320 17.930 0.390 RESID 391 (A): H 7.064 7.064 7.148 -0.084 RESID 392 (G): N 104.842 104.842 106.036 -1.194 RESID 392 (G): C 176.871 176.871 175.877 0.994 RESID 392 (G): CA 47.597 47.597 46.857 0.740 RESID 392 (G): H 8.290 8.290 8.487 -0.197 RESID 393 (W): N 122.918 122.918 120.985 1.933 RESID 393 (W): HA 4.754 4.754 4.685 0.069 RESID 393 (W): C 179.303 179.303 177.720 1.583 RESID 393 (W): CA 59.469 59.469 57.225 2.244 RESID 393 (W): CB 30.214 30.214 28.496 1.718 RESID 393 (W): H 8.078 8.078 7.396 0.682 RESID 394 (K): N 123.722 123.722 122.070 1.652 RESID 394 (K): HA 3.394 3.394 3.327 0.067 RESID 394 (K): C 179.354 179.354 178.111 1.243 RESID 394 (K): CA 60.863 60.863 59.745 1.118 RESID 394 (K): CB 31.732 31.732 31.302 0.430 RESID 394 (K): H 7.719 7.719 7.585 0.134 RESID 395 (N): N 118.036 118.036 117.558 0.478 RESID 395 (N): HA 4.255 4.255 4.377 -0.122 RESID 395 (N): C 178.194 178.194 177.278 0.916 RESID 395 (N): CA 56.763 56.763 56.586 0.177 RESID 395 (N): CB 38.798 38.798 38.390 0.408 RESID 395 (N): H 7.679 7.679 8.218 -0.539 RESID 396 (S): N 117.816 117.816 116.690 1.126 RESID 396 (S): HA 4.119 4.119 4.225 -0.106 RESID 396 (S): C 177.682 177.682 176.578 1.104 RESID 396 (S): CA 63.167 63.167 62.483 0.684 RESID 396 (S): CB 62.449 62.449 63.256 -0.807 RESID 396 (S): H 8.228 8.228 7.681 0.547 RESID 397 (I): N 125.811 125.811 122.548 3.263 RESID 397 (I): HA 3.253 3.253 3.811 -0.558 RESID 397 (I): C 176.616 176.616 177.802 -1.186 RESID 397 (I): CA 67.027 67.027 65.407 1.620 RESID 397 (I): CB 38.318 38.318 37.817 0.501 RESID 397 (I): H 8.036 8.036 7.734 0.302 RESID 398 (R): N 118.284 118.284 118.359 -0.075 RESID 398 (R): HA 3.642 3.642 3.870 -0.228 RESID 398 (R): C 179.268 179.268 178.652 0.616 RESID 398 (R): CA 60.890 60.890 58.866 2.024 RESID 398 (R): CB 30.236 30.236 29.308 0.928 RESID 398 (R): H 7.799 7.799 7.959 -0.160 RESID 399 (H): N 118.053 118.053 118.788 -0.735 RESID 399 (H): HA 4.320 4.320 4.230 0.090 RESID 399 (H): C 177.716 177.716 177.807 -0.091 RESID 399 (H): CA 59.335 59.335 59.279 0.056 RESID 399 (H): CB 30.475 30.475 30.031 0.444 RESID 399 (H): H 8.589 8.589 8.065 0.524 RESID 400 (N): N 117.586 117.586 118.417 -0.831 RESID 400 (N): HA 4.237 4.237 4.195 0.042 RESID 400 (N): C 177.187 177.187 177.993 -0.806 RESID 400 (N): CA 57.995 57.995 55.555 2.440 RESID 400 (N): CB 40.893 40.893 37.949 2.944 RESID 400 (N): H 7.942 7.942 7.947 -0.005 RESID 401 (L): N 119.911 119.911 118.989 0.922 RESID 401 (L): HA 3.774 3.774 3.667 0.107 RESID 401 (L): C 176.779 176.779 177.494 -0.715 RESID 401 (L): CA 57.728 57.728 56.961 0.767 RESID 401 (L): CB 40.896 40.896 41.067 -0.171 RESID 401 (L): H 7.932 7.932 8.027 -0.095 RESID 402 (S): N 109.619 109.619 111.157 -1.538 RESID 402 (S): HA 4.464 4.464 4.254 0.210 RESID 402 (S): C 175.363 175.363 174.616 0.747 RESID 402 (S): CA 60.319 60.319 58.386 1.933 RESID 402 (S): CB 64.724 64.724 63.291 1.433 RESID 402 (S): H 7.136 7.136 7.325 -0.189 RESID 403 (L): N 121.043 121.043 120.055 0.988 RESID 403 (L): HA 4.285 4.285 4.144 0.141 RESID 403 (L): C 177.566 177.566 176.672 0.894 RESID 403 (L): CA 56.110 56.110 54.689 1.421 RESID 403 (L): CB 43.809 43.809 42.540 1.269 RESID 403 (L): H 7.454 7.454 7.210 0.244 RESID 404 (H): HA 4.762 4.762 4.785 -0.023 RESID 404 (H): CB 30.214 30.214 32.888 -2.674 RESID 405 (S): HA 4.437 4.437 4.561 -0.124 RESID 405 (S): C 174.325 174.325 175.113 -0.788 RESID 405 (S): CA 59.944 59.944 59.481 0.463 RESID 405 (S): CB 63.285 63.285 63.408 -0.123 RESID 406 (R): N 119.643 119.643 119.264 0.379 RESID 406 (R): HA 3.985 3.985 4.377 -0.392 RESID 406 (R): C 175.091 175.091 175.513 -0.422 RESID 406 (R): CA 57.995 57.995 56.622 1.373 RESID 406 (R): CB 31.313 31.313 30.114 1.199 RESID 406 (R): H 7.695 7.695 8.297 -0.602 RESID 407 (F): N 117.424 117.424 121.769 -4.345 RESID 407 (F): HA 5.638 5.638 4.680 0.958 RESID 407 (F): C 174.790 174.790 174.276 0.514 RESID 407 (F): CA 55.663 55.663 57.386 -1.723 RESID 407 (F): CB 42.091 42.091 40.959 1.132 RESID 407 (F): H 8.113 8.113 7.491 0.622 RESID 408 (M): N 120.470 120.470 128.074 -7.604 RESID 408 (M): HA 4.962 4.962 4.643 0.319 RESID 408 (M): CA 54.491 54.491 54.197 0.294 RESID 408 (M): CB 37.012 37.012 36.241 0.771 RESID 408 (M): H 9.525 9.525 8.938 0.587 RESID 409 (R): N 124.783 124.783 124.760 0.023 RESID 409 (R): HA 4.233 4.233 4.471 -0.238 RESID 409 (R): CA 54.491 54.491 54.837 -0.346 RESID 409 (R): CB 31.509 31.509 32.195 -0.686 RESID 409 (R): H 8.207 8.207 8.232 -0.025 RESID 410 (I): N 125.761 125.761 124.190 1.571 RESID 410 (I): HA 4.219 4.219 4.357 -0.138 RESID 410 (I): CA 59.994 59.994 60.443 -0.449 RESID 410 (I): CB 39.601 39.601 40.383 -0.782 RESID 410 (I): H 8.898 8.898 8.071 0.827 RESID 411 (Q): N 124.638 124.638 125.244 -0.606 RESID 411 (Q): HA 4.492 4.492 4.189 0.303 RESID 411 (Q): C 175.363 175.363 174.794 0.569 RESID 411 (Q): CA 55.662 55.662 54.819 0.843 RESID 411 (Q): CB 30.834 30.834 29.144 1.690 RESID 411 (Q): H 8.484 8.484 8.514 -0.030 RESID 412 (N): N 121.426 121.426 123.107 -1.681 RESID 412 (N): HA 4.715 4.715 4.465 0.250 RESID 412 (N): C 175.040 175.040 174.465 0.575 RESID 412 (N): CA 53.359 53.359 52.523 0.836 RESID 412 (N): CB 39.636 39.636 38.452 1.184 RESID 412 (N): H 8.490 8.490 8.572 -0.082 RESID 413 (E): N 121.627 121.627 126.680 -5.053 RESID 413 (E): HA 4.312 4.312 4.224 0.088 RESID 413 (E): C 176.948 176.948 176.083 0.865 RESID 413 (E): CA 57.164 57.164 56.638 0.526 RESID 413 (E): CB 30.355 30.355 29.656 0.699 RESID 413 (E): H 8.599 8.599 8.476 0.123 RESID 414 (G): N 109.886 109.886 113.752 -3.866 RESID 414 (G): C 174.022 174.022 173.574 0.448 RESID 414 (G): CA 45.346 45.346 45.280 0.066 RESID 414 (G): H 8.361 8.361 8.100 0.261 RESID 415 (A): N 123.964 123.964 124.845 -0.881 RESID 415 (A): HA 4.305 4.305 4.555 -0.250 RESID 415 (A): C 178.680 178.680 178.112 0.568 RESID 415 (A): CA 53.090 53.090 51.883 1.207 RESID 415 (A): CB 19.278 19.278 19.885 -0.607 RESID 415 (A): H 8.303 8.303 8.610 -0.307 RESID 416 (G): N 108.791 108.791 107.685 1.106 RESID 416 (G): C 174.696 174.696 173.653 1.043 RESID 416 (G): CA 45.989 45.989 45.032 0.957 RESID 416 (G): H 8.490 8.490 8.138 0.352 RESID 417 (K): N 119.953 119.953 120.134 -0.181 RESID 417 (K): HA 4.348 4.348 4.376 -0.028 RESID 417 (K): C 176.718 176.718 176.373 0.345 RESID 417 (K): CA 56.258 56.258 54.729 1.529 RESID 417 (K): CB 33.049 33.049 34.130 -1.081 RESID 417 (K): H 8.068 8.068 7.535 0.533 RESID 418 (S): N 116.367 116.367 117.422 -1.055 RESID 418 (S): HA 4.470 4.470 4.221 0.249 RESID 418 (S): C 173.638 173.638 173.789 -0.151 RESID 418 (S): CA 58.544 58.544 58.812 -0.269 RESID 418 (S): CB 64.604 64.604 62.235 2.369 RESID 418 (S): H 8.139 8.139 8.721 -0.582 RESID 419 (S): N 116.861 116.861 115.005 1.856 RESID 419 (S): HA 4.698 4.698 3.816 0.882 RESID 419 (S): C 174.344 174.344 174.110 0.234 RESID 419 (S): CA 58.456 58.456 60.379 -1.923 RESID 419 (S): CB 65.442 65.442 63.649 1.793 RESID 419 (S): H 8.096 8.096 8.055 0.041 RESID 420 (W): N 121.956 121.956 121.386 0.570 RESID 420 (W): HA 4.731 4.731 5.420 -0.689 RESID 420 (W): C 175.034 175.034 174.384 0.650 RESID 420 (W): CA 57.007 57.007 55.480 1.527 RESID 420 (W): CB 32.803 32.803 32.101 0.702 RESID 420 (W): H 8.526 8.526 7.891 0.635 RESID 421 (W): HA 5.300 5.300 5.141 0.159 RESID 421 (W): CA 57.081 57.081 55.995 1.086 RESID 421 (W): CB 31.509 31.509 32.658 -1.149 RESID 422 (V): N 112.446 112.446 114.100 -1.654 RESID 422 (V): HA 5.206 5.206 4.212 0.994 RESID 422 (V): C 176.095 176.095 174.177 1.918 RESID 422 (V): CA 59.302 59.302 59.068 0.234 RESID 422 (V): CB 37.335 37.335 35.587 1.748 RESID 422 (V): H 8.947 8.947 9.110 -0.163 RESID 423 (I): N 121.997 121.997 121.067 0.930 RESID 423 (I): HA 4.552 4.552 4.524 0.028 RESID 423 (I): C 175.733 175.733 175.723 0.010 RESID 423 (I): CA 61.023 61.023 61.382 -0.359 RESID 423 (I): CB 38.977 38.977 38.341 0.636 RESID 423 (I): H 8.792 8.792 8.072 0.720 RESID 424 (N): N 126.653 126.653 126.686 -0.033 RESID 424 (N): HA 4.761 4.761 4.709 0.052 RESID 424 (N): C 174.915 174.915 175.136 -0.221 RESID 424 (N): CA 50.931 50.931 51.433 -0.502 RESID 424 (N): CB 39.277 39.277 39.775 -0.498 RESID 424 (N): H 8.744 8.744 8.478 0.266 RESID 425 (P): HA 4.363 4.363 4.526 -0.163 RESID 425 (P): C 176.912 176.912 176.519 0.393 RESID 425 (P): CA 64.066 64.066 63.944 0.122 RESID 425 (P): CB 32.750 32.750 32.253 0.497 RESID 426 (D): N 118.148 118.148 117.887 0.261 RESID 426 (D): HA 4.623 4.623 4.503 0.120 RESID 426 (D): C 175.814 175.814 176.957 -1.143 RESID 426 (D): CA 54.511 54.511 55.120 -0.609 RESID 426 (D): CB 41.552 41.552 41.273 0.279 RESID 426 (D): H 7.864 7.864 8.235 -0.371 RESID 427 (A): N 123.416 123.416 122.107 1.309 RESID 427 (A): HA 4.239 4.239 4.335 -0.096 RESID 427 (A): C 177.400 177.400 177.690 -0.290 RESID 427 (A): CA 52.581 52.581 53.623 -1.042 RESID 427 (A): CB 19.398 19.398 20.097 -0.699 RESID 427 (A): H 7.550 7.550 7.318 0.232 RESID 428 (K): N 121.997 121.997 120.516 1.481 RESID 428 (K): HA 4.580 4.580 4.703 -0.123 RESID 428 (K): C 174.607 174.607 174.087 0.520 RESID 428 (K): CA 54.491 54.491 53.246 1.245 RESID 428 (K): CB 32.803 32.803 31.476 1.327 RESID 428 (K): H 8.124 8.124 7.516 0.608 RESID 429 (P): HA 4.426 4.426 4.451 -0.025 RESID 429 (P): C 177.695 177.695 176.940 0.755 RESID 429 (P): CA 63.719 63.719 63.015 0.704 RESID 429 (P): CB 32.391 32.391 31.957 0.434 RESID 430 (G): N 109.390 109.390 110.074 -0.684 RESID 430 (G): C 174.142 174.142 173.083 1.059 RESID 430 (G): CA 45.426 45.426 44.754 0.672 RESID 430 (G): H 8.477 8.477 8.328 0.149 RESID 431 (R): N 120.364 120.364 119.941 0.423 RESID 431 (R): HA 4.343 4.343 4.452 -0.109 RESID 431 (R): C 176.022 176.022 174.481 1.541 RESID 431 (R): CA 56.065 56.065 54.972 1.093 RESID 431 (R): CB 31.193 31.193 31.983 -0.790 RESID 431 (R): H 8.153 8.153 7.778 0.375 RESID 432 (N): N 121.167 121.167 123.908 -2.741 RESID 432 (N): HA 4.976 4.976 4.982 -0.006 RESID 432 (N): CA 51.578 51.578 51.925 -0.347 RESID 432 (N): CB 39.277 39.277 38.517 0.760 RESID 432 (N): H 8.574 8.574 8.463 0.111 RESID 433 (P): HA 4.426 4.426 4.481 -0.055 RESID 433 (P): C 177.031 177.031 176.141 0.890 RESID 433 (P): CA 63.692 63.692 63.556 0.136 RESID 433 (P): CB 32.391 32.391 32.112 0.279 RESID 434 (R): N 120.613 120.613 123.332 -2.719 RESID 434 (R): HA 4.339 4.339 4.603 -0.264 RESID 434 (R): C 176.513 176.513 175.604 0.909 RESID 434 (R): CA 56.562 56.562 55.313 1.249 RESID 434 (R): CB 30.954 30.954 31.259 -0.305 RESID 434 (R): H 8.327 8.327 8.299 0.028 RESID 435 (R): N 122.190 122.190 122.011 0.179 RESID 435 (R): HA 4.344 4.344 4.446 -0.102 RESID 435 (R): C 176.266 176.266 175.816 0.450 RESID 435 (R): CA 56.351 56.351 55.431 0.920 RESID 435 (R): CB 31.119 31.119 31.084 0.035 RESID 435 (R): H 8.243 8.243 8.471 -0.228 RESID 436 (Q): N 122.119 122.119 121.199 0.920 RESID 436 (Q): HA 4.342 4.342 4.392 -0.050 RESID 436 (Q): C 176.022 176.022 176.219 -0.197 RESID 436 (Q): CA 56.039 56.039 55.607 0.432 RESID 436 (Q): CB 29.816 29.816 29.626 0.190 RESID 436 (Q): H 8.431 8.431 8.500 -0.069 RESID 437 (R): N 122.860 122.860 125.185 -2.325 RESID 437 (R): HA 4.338 4.338 4.434 -0.096 RESID 437 (R): C 176.402 176.402 175.724 0.678 RESID 437 (R): CA 56.629 56.629 56.367 0.262 RESID 437 (R): CB 31.074 31.074 30.253 0.821 RESID 437 (R): H 8.480 8.480 8.768 -0.288 RESID 438 (S): N 117.240 117.240 113.662 3.578 RESID 438 (S): HA 4.467 4.467 4.277 0.190 RESID 438 (S): C 174.389 174.389 173.678 0.711 RESID 438 (S): CA 58.522 58.522 58.388 0.134 RESID 438 (S): CB 64.364 64.364 63.560 0.804 RESID 438 (S): H 8.390 8.390 7.871 0.519 RESID 439 (A): N 126.108 126.108 125.494 0.614 RESID 439 (A): HA 4.399 4.399 4.323 0.076 RESID 439 (A): C 177.887 177.887 177.952 -0.065 RESID 439 (A): CA 52.984 52.984 52.489 0.495 RESID 439 (A): CB 19.757 19.757 19.140 0.617 RESID 439 (A): H 8.446 8.446 8.469 -0.023 RESID 440 (T): N 112.958 112.958 121.192 -8.234 RESID 440 (T): HA 4.339 4.339 4.340 -0.001 RESID 440 (T): C 174.432 174.432 173.943 0.489 RESID 440 (T): CA 61.989 61.989 62.883 -0.894 RESID 440 (T): CB 70.292 70.292 68.024 2.268 RESID 440 (T): H 8.090 8.090 8.443 -0.353 RESID 441 (L): N 124.863 124.863 126.067 -1.204 RESID 441 (L): HA 4.397 4.397 4.778 -0.381 RESID 441 (L): C 176.342 176.342 176.750 -0.408 RESID 441 (L): CA 55.503 55.503 53.790 1.713 RESID 441 (L): CB 42.630 42.630 45.141 -2.510 RESID 441 (L): H 8.232 8.232 8.130 0.102 N HA C CA CB H RESID 344 (W): 4.211 -0.162 -1.092 -0.255 -1.287 1.926 RESID 345 (G): 4.931 ----- -0.776 -0.826 ----- -0.557 RESID 346 (A): -2.928 -0.508 1.079 0.672 0.484 -0.061 RESID 347 (E): -0.670 -0.023 -0.368 1.571 0.947 0.230 RESID 348 (S): 3.789 -0.562 -0.366 0.265 1.268 0.066 RESID 349 (Y): -4.349 -0.395 1.172 1.802 2.392 -0.567 RESID 350 (S): -2.729 -0.246 0.792 1.048 0.607 -0.276 RESID 351 (D): 0.808 -0.049 1.450 0.401 0.393 -0.254 RESID 352 (L): 1.809 0.007 -1.153 0.780 1.723 0.362 RESID 353 (I): -0.448 -0.280 -0.282 0.384 0.452 -0.208 RESID 354 (A): -2.314 0.022 -0.165 0.558 -0.105 -0.189 RESID 355 (K): -0.085 -0.137 0.139 1.269 0.953 0.201 RESID 356 (A): 1.419 -0.704 2.152 0.129 -0.211 0.382 RESID 357 (L): -0.099 -0.122 0.172 1.400 1.034 0.071 RESID 358 (K): -1.429 0.197 -2.409 -0.876 0.655 -0.489 RESID 359 (S): 1.479 0.025 -0.942 -0.784 0.630 -0.073 RESID 360 (T): -3.389 0.216 2.525 -0.930 3.523 -0.408 RESID 361 (F): -1.470 0.205 1.633 0.333 -0.434 1.201 RESID 362 (D): -2.639 -0.160 1.354 -1.946 -0.234 -0.019 RESID 363 (G): 1.478 ----- 0.478 1.422 ----- -0.403 RESID 364 (R): -3.957 1.354 1.540 -1.511 2.085 -0.645 RESID 365 (M): -2.200 0.392 2.351 2.485 3.269 0.805 RESID 366 (R): -1.671 0.159 1.395 -1.231 0.616 0.335 RESID 367 (L): -0.816 -0.568 -0.211 1.260 -0.303 0.119 RESID 368 (N): -4.371 -0.646 0.087 0.345 -0.082 -0.324 RESID 369 (E): -3.188 -0.205 0.632 0.439 -0.121 -0.557 RESID 370 (I): 3.579 0.061 0.701 0.689 0.460 -0.290 RESID 371 (Y): 0.050 0.164 -0.441 -2.911 -0.235 0.468 RESID 372 (N): -3.652 -0.025 0.399 0.128 0.200 0.208 RESID 373 (W): 0.319 -0.265 1.983 1.153 0.331 0.147 RESID 374 (F): 4.158 -0.359 -1.031 0.471 1.823 0.359 RESID 375 (A): -4.940 -0.505 0.323 -0.053 0.631 -0.398 RESID 376 (S): -3.373 -0.027 -0.492 -0.814 1.251 -0.060 RESID 377 (N): -2.497 -0.039 -0.789 0.597 1.044 -0.617 RESID 378 (V): -0.057 0.040 -0.026 0.109 -0.460 -0.246 RESID 379 (P): ----- -0.038 -0.369 0.891 0.274 ----- RESID 380 (Y): -0.656 -0.560 1.215 2.384 2.492 0.437 RESID 381 (F): -0.242 -0.313 -0.262 2.134 -0.918 -0.075 RESID 382 (G): -0.740 ----- -0.059 1.101 ----- 0.083 RESID 383 (N): 0.588 0.331 0.065 -0.053 0.582 -0.056 RESID 384 (R): 1.720 -0.022 0.356 -0.606 0.581 0.142 RESID 385 (T): -3.934 0.036 1.851 1.149 1.033 -0.271 RESID 386 (S): 3.048 ----- -0.329 1.224 -0.049 0.451 RESID 387 (Q): ----- -0.061 0.106 0.754 -0.469 ----- RESID 388 (E): -1.269 0.051 0.182 0.728 0.677 0.280 RESID 389 (Q): -1.248 0.131 -0.427 -0.723 1.183 -0.688 RESID 390 (S): 1.329 -0.414 -0.293 -0.884 1.389 -0.279 RESID 391 (A): -0.785 -0.028 1.063 0.789 0.390 -0.084 RESID 392 (G): -1.194 ----- 0.994 0.740 ----- -0.197 RESID 393 (W): 1.933 0.069 1.583 2.244 1.718 0.682 RESID 394 (K): 1.652 0.067 1.243 1.118 0.430 0.134 RESID 395 (N): 0.478 -0.122 0.916 0.177 0.408 -0.539 RESID 396 (S): 1.126 -0.106 1.104 0.684 -0.807 0.547 RESID 397 (I): 3.263 -0.558 -1.186 1.620 0.501 0.302 RESID 398 (R): -0.075 -0.228 0.616 2.024 0.928 -0.160 RESID 399 (H): -0.735 0.090 -0.091 0.056 0.444 0.524 RESID 400 (N): -0.831 0.042 -0.806 2.440 2.944 -0.005 RESID 401 (L): 0.922 0.107 -0.715 0.767 -0.171 -0.095 RESID 402 (S): -1.538 0.210 0.747 1.933 1.433 -0.189 RESID 403 (L): 0.988 0.141 0.894 1.421 1.269 0.244 RESID 404 (H): ----- -0.023 ----- ----- -2.674 ----- RESID 405 (S): ----- -0.124 -0.788 0.463 -0.123 ----- RESID 406 (R): 0.379 -0.392 -0.422 1.373 1.199 -0.602 RESID 407 (F): -4.345 0.958 0.514 -1.723 1.132 0.622 RESID 408 (M): -7.604 0.319 ----- 0.294 0.771 0.587 RESID 409 (R): 0.023 -0.238 ----- -0.346 -0.686 -0.025 RESID 410 (I): 1.571 -0.138 ----- -0.449 -0.782 0.827 RESID 411 (Q): -0.606 0.303 0.569 0.843 1.690 -0.030 RESID 412 (N): -1.681 0.250 0.575 0.836 1.184 -0.082 RESID 413 (E): -5.053 0.088 0.865 0.526 0.699 0.123 RESID 414 (G): -3.866 ----- 0.448 0.066 ----- 0.261 RESID 415 (A): -0.881 -0.250 0.568 1.207 -0.607 -0.307 RESID 416 (G): 1.106 ----- 1.043 0.957 ----- 0.352 RESID 417 (K): -0.181 -0.028 0.345 1.529 -1.081 0.533 RESID 418 (S): -1.055 0.249 -0.151 -0.269 2.369 -0.582 RESID 419 (S): 1.856 0.882 0.234 -1.923 1.793 0.041 RESID 420 (W): 0.570 -0.689 0.650 1.527 0.702 0.635 RESID 421 (W): ----- 0.159 ----- 1.086 -1.149 ----- RESID 422 (V): -1.654 0.994 1.918 0.234 1.748 -0.163 RESID 423 (I): 0.930 0.028 0.010 -0.359 0.636 0.720 RESID 424 (N): -0.033 0.052 -0.221 -0.502 -0.498 0.266 RESID 425 (P): ----- -0.163 0.393 0.122 0.497 ----- RESID 426 (D): 0.261 0.120 -1.143 -0.609 0.279 -0.371 RESID 427 (A): 1.309 -0.096 -0.290 -1.042 -0.699 0.232 RESID 428 (K): 1.481 -0.123 0.520 1.245 1.327 0.608 RESID 429 (P): ----- -0.025 0.755 0.704 0.434 ----- RESID 430 (G): -0.684 ----- 1.059 0.672 ----- 0.149 RESID 431 (R): 0.423 -0.109 1.541 1.093 -0.790 0.375 RESID 432 (N): -2.741 -0.006 ----- -0.347 0.760 0.111 RESID 433 (P): ----- -0.055 0.890 0.136 0.279 ----- RESID 434 (R): -2.719 -0.264 0.909 1.249 -0.305 0.028 RESID 435 (R): 0.179 -0.102 0.450 0.920 0.035 -0.228 RESID 436 (Q): 0.920 -0.050 -0.197 0.432 0.190 -0.069 RESID 437 (R): -2.325 -0.096 0.678 0.262 0.821 -0.288 RESID 438 (S): 3.578 0.190 0.711 0.134 0.804 0.519 RESID 439 (A): 0.614 0.076 -0.065 0.495 0.617 -0.023 RESID 440 (T): -8.234 -0.001 0.489 -0.894 2.268 -0.353 RESID 441 (L): -1.204 -0.381 -0.408 1.713 -2.510 0.102 DATA CS_STAT_INFO N RMS: 2.519 ppm Count: 90 Average Difference: 0.568 +/- 2.468 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 91 Average Difference: 0.034 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.977 ppm Count: 93 Average Difference: -0.328 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 98 Average Difference: -0.449 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 92 Average Difference: -0.546 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 90 Average Difference: -0.060 +/- 0.438 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 4.049 -0.008 RESID 343 (P): C 174.172 174.172 176.447 -2.275 RESID 343 (P): CA 65.174 65.174 64.584 0.590 RESID 343 (P): CB 32.480 32.480 32.125 0.355 RESID 344 (W): N 122.425 122.425 118.310 4.115 RESID 344 (W): HA 4.372 4.372 4.373 -0.001 RESID 344 (W): C 174.887 174.887 176.055 -1.168 RESID 344 (W): CA 56.991 56.991 57.275 -0.284 RESID 344 (W): CB 28.513 28.513 29.618 -1.105 RESID 344 (W): H 9.033 9.033 7.153 1.880 RESID 345 (G): N 111.841 111.841 106.866 4.975 RESID 345 (G): C 172.529 172.529 172.972 -0.443 RESID 345 (G): CA 44.033 44.033 44.819 -0.786 RESID 345 (G): H 6.908 6.908 7.224 -0.316 RESID 346 (A): N 121.121 121.121 122.113 -0.992 RESID 346 (A): HA 4.039 4.039 4.643 -0.604 RESID 346 (A): C 179.149 179.149 177.693 1.456 RESID 346 (A): CA 53.734 53.734 52.550 1.185 RESID 346 (A): CB 19.817 19.817 19.339 0.478 RESID 346 (A): H 8.381 8.381 8.259 0.122 RESID 347 (E): N 117.999 117.999 118.885 -0.886 RESID 347 (E): HA 4.317 4.317 4.449 -0.132 RESID 347 (E): C 176.616 176.616 176.384 0.232 RESID 347 (E): CA 58.317 58.317 56.309 2.007 RESID 347 (E): CB 31.133 31.133 30.284 0.849 RESID 347 (E): H 8.740 8.740 8.441 0.299 RESID 348 (S): N 118.274 118.274 114.303 3.971 RESID 348 (S): HA 4.779 4.779 5.376 -0.597 RESID 348 (S): C 175.933 175.933 175.847 0.086 RESID 348 (S): CA 57.600 57.600 56.071 1.529 RESID 348 (S): CB 66.145 66.145 65.063 1.082 RESID 348 (S): H 9.103 9.103 8.097 1.006 RESID 349 (Y): N 118.026 118.026 122.280 -4.254 RESID 349 (Y): HA 4.141 4.141 4.600 -0.459 RESID 349 (Y): C 179.191 179.191 178.056 1.135 RESID 349 (Y): CA 65.365 65.365 62.928 2.437 RESID 349 (Y): CB 40.294 40.294 38.467 1.827 RESID 349 (Y): H 9.172 9.172 9.687 -0.515 RESID 350 (S): N 112.002 112.002 115.005 -3.003 RESID 350 (S): HA 3.925 3.925 4.179 -0.254 RESID 350 (S): C 177.172 177.172 176.287 0.885 RESID 350 (S): CA 63.141 63.141 61.894 1.247 RESID 350 (S): CB 62.908 62.908 62.434 0.474 RESID 350 (S): H 8.542 8.542 8.830 -0.288 RESID 351 (D): N 122.398 122.398 122.783 -0.385 RESID 351 (D): HA 4.390 4.390 4.402 -0.012 RESID 351 (D): C 179.798 179.798 178.142 1.656 RESID 351 (D): CA 57.647 57.647 57.700 -0.053 RESID 351 (D): CB 40.893 40.893 40.494 0.399 RESID 351 (D): H 8.115 8.115 8.316 -0.201 RESID 352 (L): N 121.671 121.671 119.801 1.870 RESID 352 (L): HA 3.855 3.855 3.869 -0.014 RESID 352 (L): C 177.708 177.708 178.567 -0.859 RESID 352 (L): CA 57.995 57.995 57.292 0.703 RESID 352 (L): CB 43.408 43.408 41.785 1.623 RESID 352 (L): H 8.079 8.079 7.628 0.451 RESID 353 (I): N 119.449 119.449 119.734 -0.285 RESID 353 (I): HA 3.314 3.314 3.537 -0.223 RESID 353 (I): C 177.400 177.400 177.604 -0.204 RESID 353 (I): CA 66.196 66.196 65.757 0.439 RESID 353 (I): CB 38.139 38.139 37.587 0.551 RESID 353 (I): H 8.636 8.636 8.855 -0.219 RESID 354 (A): N 119.386 119.386 121.539 -2.153 RESID 354 (A): HA 4.019 4.019 3.938 0.081 RESID 354 (A): C 179.081 179.081 179.198 -0.117 RESID 354 (A): CA 56.039 56.039 55.351 0.688 RESID 354 (A): CB 17.961 17.961 18.035 -0.074 RESID 354 (A): H 8.071 8.071 8.017 0.054 RESID 355 (K): N 118.475 118.475 118.434 0.041 RESID 355 (K): HA 3.622 3.622 3.705 -0.083 RESID 355 (K): C 178.484 178.484 178.288 0.196 RESID 355 (K): CA 60.220 60.220 58.580 1.640 RESID 355 (K): CB 33.049 33.049 32.058 0.991 RESID 355 (K): H 7.467 7.467 7.181 0.286 RESID 356 (A): N 123.300 123.300 121.731 1.569 RESID 356 (A): HA 1.794 1.794 2.369 -0.575 RESID 356 (A): C 181.060 181.060 178.986 2.074 RESID 356 (A): CA 54.431 54.431 53.982 0.449 RESID 356 (A): CB 17.520 17.520 17.844 -0.324 RESID 356 (A): H 7.394 7.394 6.903 0.491 RESID 357 (L): N 119.048 119.048 118.877 0.171 RESID 357 (L): HA 3.763 3.763 3.854 -0.091 RESID 357 (L): C 179.849 179.849 179.659 0.190 RESID 357 (L): CA 58.933 58.933 57.593 1.341 RESID 357 (L): CB 41.432 41.432 40.708 0.724 RESID 357 (L): H 8.157 8.157 8.019 0.138 RESID 358 (K): N 117.047 117.047 117.565 -0.518 RESID 358 (K): HA 4.202 4.202 4.067 0.135 RESID 358 (K): C 177.102 177.102 178.902 -1.800 RESID 358 (K): CA 57.995 57.995 58.799 -0.804 RESID 358 (K): CB 32.451 32.451 31.867 0.584 RESID 358 (K): H 8.030 8.030 8.166 -0.136 RESID 359 (S): N 114.984 114.984 113.786 1.198 RESID 359 (S): HA 4.404 4.404 4.467 -0.063 RESID 359 (S): C 174.525 174.525 175.123 -0.598 RESID 359 (S): CA 60.318 60.318 60.342 -0.024 RESID 359 (S): CB 64.125 64.125 63.478 0.646 RESID 359 (S): H 7.677 7.677 7.865 -0.188 RESID 360 (T): N 112.795 112.795 116.325 -3.530 RESID 360 (T): HA 4.799 4.799 4.542 0.257 RESID 360 (T): C 175.953 175.953 173.480 2.473 RESID 360 (T): CA 60.587 60.587 62.140 -1.553 RESID 360 (T): CB 72.208 72.208 68.583 3.625 RESID 360 (T): H 7.314 7.314 7.775 -0.461 RESID 361 (F): N 121.665 121.665 123.128 -1.463 RESID 361 (F): HA 4.439 4.439 4.317 0.122 RESID 361 (F): C 176.895 176.895 175.489 1.406 RESID 361 (F): CA 60.533 60.533 59.758 0.775 RESID 361 (F): CB 38.977 38.977 39.287 -0.310 RESID 361 (F): H 8.885 8.885 7.964 0.921 RESID 362 (D): N 115.767 115.767 118.244 -2.477 RESID 362 (D): HA 4.477 4.477 4.639 -0.162 RESID 362 (D): C 177.384 177.384 176.000 1.384 RESID 362 (D): CA 52.796 52.796 54.883 -2.087 RESID 362 (D): CB 40.833 40.833 41.427 -0.594 RESID 362 (D): H 8.132 8.132 8.157 -0.025 RESID 363 (G): N 110.670 110.670 109.153 1.517 RESID 363 (G): C 173.237 173.237 172.850 0.387 RESID 363 (G): CA 46.605 46.605 45.125 1.480 RESID 363 (G): H 7.823 7.823 8.148 -0.325 RESID 364 (R): N 114.890 114.890 117.729 -2.839 RESID 364 (R): HA 5.625 5.625 4.381 1.244 RESID 364 (R): C 175.916 175.916 174.005 1.911 RESID 364 (R): CA 53.868 53.868 55.460 -1.592 RESID 364 (R): CB 34.307 34.307 32.505 1.802 RESID 364 (R): H 7.269 7.269 7.723 -0.454 RESID 365 (M): N 118.995 118.995 120.639 -1.644 RESID 365 (M): HA 5.059 5.059 4.883 0.176 RESID 365 (M): C 176.445 176.445 174.074 2.371 RESID 365 (M): CA 56.977 56.977 54.518 2.459 RESID 365 (M): CB 40.577 40.577 37.467 3.110 RESID 365 (M): H 8.714 8.714 8.055 0.659 RESID 366 (R): N 121.877 121.877 122.793 -0.916 RESID 366 (R): HA 4.769 4.769 4.757 0.012 RESID 366 (R): C 178.544 178.544 177.142 1.402 RESID 366 (R): CA 55.396 55.396 55.879 -0.483 RESID 366 (R): CB 31.672 31.672 31.487 0.185 RESID 366 (R): H 9.010 9.010 9.312 -0.302 RESID 367 (L): N 123.889 123.889 123.823 0.066 RESID 367 (L): HA 3.578 3.578 4.061 -0.483 RESID 367 (L): C 177.691 177.691 177.589 0.102 RESID 367 (L): CA 59.229 59.229 58.266 0.963 RESID 367 (L): CB 41.867 41.867 41.603 0.264 RESID 367 (L): H 9.188 9.188 8.818 0.370 RESID 368 (N): N 112.003 112.003 115.397 -3.394 RESID 368 (N): HA 4.139 4.139 4.607 -0.468 RESID 368 (N): C 177.997 177.997 177.621 0.376 RESID 368 (N): CA 56.656 56.656 55.994 0.662 RESID 368 (N): CB 38.019 38.019 37.341 0.678 RESID 368 (N): H 8.495 8.495 8.776 -0.281 RESID 369 (E): N 118.127 118.127 121.245 -3.118 RESID 369 (E): HA 4.217 4.217 4.185 0.032 RESID 369 (E): C 179.542 179.542 179.017 0.525 RESID 369 (E): CA 59.243 59.243 58.923 0.320 RESID 369 (E): CB 29.696 29.696 29.476 0.220 RESID 369 (E): H 7.138 7.138 7.473 -0.335 RESID 370 (I): N 124.298 124.298 120.482 3.816 RESID 370 (I): HA 3.856 3.856 3.763 0.093 RESID 370 (I): C 179.098 179.098 178.452 0.646 RESID 370 (I): CA 66.383 66.383 65.621 0.762 RESID 370 (I): CB 38.318 38.318 37.822 0.497 RESID 370 (I): H 7.828 7.828 7.846 -0.018 RESID 371 (Y): N 117.604 117.604 118.077 -0.473 RESID 371 (Y): HA 4.594 4.594 4.527 0.067 RESID 371 (Y): C 178.123 178.123 178.699 -0.576 RESID 371 (Y): CA 58.344 58.344 60.836 -2.492 RESID 371 (Y): CB 36.882 36.882 37.289 -0.407 RESID 371 (Y): H 7.977 7.977 7.367 0.610 RESID 372 (N): N 115.807 115.807 118.410 -2.603 RESID 372 (N): HA 4.621 4.621 4.595 0.026 RESID 372 (N): C 177.792 177.792 177.573 0.219 RESID 372 (N): CA 56.306 56.306 56.209 0.097 RESID 372 (N): CB 38.618 38.618 38.008 0.610 RESID 372 (N): H 8.144 8.144 8.282 -0.138 RESID 373 (W): N 124.052 124.052 123.240 0.812 RESID 373 (W): HA 4.005 4.005 4.300 -0.295 RESID 373 (W): C 180.002 180.002 178.201 1.801 RESID 373 (W): CA 63.283 63.283 62.062 1.221 RESID 373 (W): CB 29.816 29.816 29.358 0.458 RESID 373 (W): H 8.656 8.656 8.332 0.324 RESID 374 (F): N 121.997 121.997 117.945 4.052 RESID 374 (F): HA 3.716 3.716 3.938 -0.222 RESID 374 (F): C 177.068 177.068 178.152 -1.084 RESID 374 (F): CA 62.874 62.874 62.327 0.547 RESID 374 (F): CB 40.175 40.175 38.306 1.869 RESID 374 (F): H 8.792 8.792 8.373 0.419 RESID 375 (A): N 116.174 116.174 121.498 -5.324 RESID 375 (A): HA 3.653 3.653 4.137 -0.484 RESID 375 (A): C 178.979 178.979 178.808 0.171 RESID 375 (A): CA 54.699 54.699 54.699 0.000 RESID 375 (A): CB 19.338 19.338 18.619 0.720 RESID 375 (A): H 7.781 7.781 8.303 -0.522 RESID 376 (S): N 109.577 109.577 113.091 -3.514 RESID 376 (S): HA 4.247 4.247 4.121 0.126 RESID 376 (S): C 175.310 175.310 176.309 -0.999 RESID 376 (S): CA 60.568 60.568 60.892 -0.324 RESID 376 (S): CB 64.694 64.694 63.180 1.514 RESID 376 (S): H 7.909 7.909 7.987 -0.078 RESID 377 (N): N 114.898 114.898 117.275 -2.377 RESID 377 (N): HA 4.476 4.476 4.404 0.072 RESID 377 (N): C 174.184 174.184 175.419 -1.235 RESID 377 (N): CA 54.752 54.752 54.292 0.460 RESID 377 (N): CB 40.661 40.661 39.105 1.556 RESID 377 (N): H 7.405 7.405 7.845 -0.440 RESID 378 (V): N 121.731 121.731 121.220 0.511 RESID 378 (V): HA 4.640 4.640 4.561 0.079 RESID 378 (V): C 174.265 174.265 174.283 -0.018 RESID 378 (V): CA 59.347 59.347 59.527 -0.180 RESID 378 (V): CB 33.127 33.127 33.047 0.080 RESID 378 (V): H 7.633 7.633 7.709 -0.076 RESID 379 (P): HA 4.154 4.154 4.129 0.025 RESID 379 (P): C 177.422 177.422 177.861 -0.439 RESID 379 (P): CA 66.261 66.261 65.338 0.923 RESID 379 (P): CB 32.322 32.322 31.951 0.371 RESID 380 (Y): N 116.348 116.348 117.997 -1.649 RESID 380 (Y): HA 3.864 3.864 4.094 -0.230 RESID 380 (Y): C 177.491 177.491 177.059 0.432 RESID 380 (Y): CA 62.069 62.069 60.806 1.262 RESID 380 (Y): CB 40.234 40.234 37.738 2.496 RESID 380 (Y): H 8.530 8.530 8.151 0.379 RESID 381 (F): N 115.378 115.378 116.714 -1.336 RESID 381 (F): HA 3.678 3.678 3.959 -0.281 RESID 381 (F): C 178.253 178.253 178.272 -0.019 RESID 381 (F): CA 60.595 60.595 58.988 1.607 RESID 381 (F): CB 37.421 37.421 38.315 -0.893 RESID 381 (F): H 7.065 7.065 7.422 -0.357 RESID 382 (G): N 107.322 107.322 107.732 -0.410 RESID 382 (G): C 175.114 175.114 175.233 -0.119 RESID 382 (G): CA 47.972 47.972 46.825 1.147 RESID 382 (G): H 8.176 8.176 8.124 0.052 RESID 383 (N): N 116.030 116.030 116.046 -0.016 RESID 383 (N): HA 4.921 4.921 4.639 0.282 RESID 383 (N): C 175.370 175.370 175.284 0.086 RESID 383 (N): CA 53.439 53.439 54.023 -0.584 RESID 383 (N): CB 39.695 39.695 39.078 0.617 RESID 383 (N): H 7.458 7.458 7.374 0.084 RESID 384 (R): N 123.074 123.074 120.500 2.574 RESID 384 (R): HA 4.751 4.751 4.759 -0.008 RESID 384 (R): C 176.031 176.031 175.577 0.454 RESID 384 (R): CA 55.074 55.074 55.587 -0.513 RESID 384 (R): CB 31.074 31.074 30.249 0.825 RESID 384 (R): H 7.876 7.876 7.669 0.207 RESID 385 (T): N 108.028 108.028 111.104 -3.076 RESID 385 (T): HA 4.590 4.590 4.555 0.035 RESID 385 (T): C 176.794 176.794 174.703 2.091 RESID 385 (T): CA 62.846 62.846 61.371 1.475 RESID 385 (T): CB 70.771 70.771 69.504 1.267 RESID 385 (T): H 7.778 7.778 8.034 -0.256 RESID 386 (S): N 119.570 119.570 116.125 3.445 RESID 386 (S): C 175.890 175.890 176.161 -0.271 RESID 386 (S): CA 58.671 58.671 56.949 1.722 RESID 386 (S): CB 64.604 64.604 64.747 -0.143 RESID 386 (S): H 8.386 8.386 7.628 0.758 RESID 387 (Q): HA 3.872 3.872 3.972 -0.100 RESID 387 (Q): C 178.290 178.290 178.108 0.182 RESID 387 (Q): CA 60.266 60.266 59.477 0.788 RESID 387 (Q): CB 28.349 28.349 28.714 -0.365 RESID 388 (E): N 116.821 116.821 118.330 -1.509 RESID 388 (E): HA 4.118 4.118 4.128 -0.010 RESID 388 (E): C 179.055 179.055 178.494 0.561 RESID 388 (E): CA 59.576 59.576 58.390 1.186 RESID 388 (E): CB 29.802 29.802 29.194 0.608 RESID 388 (E): H 8.851 8.851 8.382 0.469 RESID 389 (Q): N 116.070 116.070 118.483 -2.413 RESID 389 (Q): HA 4.336 4.336 4.129 0.207 RESID 389 (Q): C 177.801 177.801 178.275 -0.474 RESID 389 (Q): CA 57.647 57.647 58.761 -1.114 RESID 389 (Q): CB 29.677 29.677 28.756 0.920 RESID 389 (Q): H 7.634 7.634 8.331 -0.697 RESID 390 (S): N 113.349 113.349 113.008 0.341 RESID 390 (S): HA 4.217 4.217 4.569 -0.352 RESID 390 (S): C 174.713 174.713 175.403 -0.690 RESID 390 (S): CA 59.242 59.242 60.754 -1.512 RESID 390 (S): CB 65.382 65.382 63.542 1.840 RESID 390 (S): H 8.232 8.232 8.536 -0.303 RESID 391 (A): N 124.819 124.819 125.154 -0.335 RESID 391 (A): HA 3.716 3.716 3.739 -0.023 RESID 391 (A): C 180.395 180.395 179.309 1.086 RESID 391 (A): CA 55.690 55.690 54.956 0.734 RESID 391 (A): CB 18.320 18.320 17.913 0.407 RESID 391 (A): H 7.064 7.064 7.364 -0.300 RESID 392 (G): N 104.842 104.842 105.864 -1.022 RESID 392 (G): C 176.871 176.871 175.753 1.118 RESID 392 (G): CA 47.597 47.597 46.850 0.747 RESID 392 (G): H 8.290 8.290 7.905 0.385 RESID 393 (W): N 122.918 122.918 120.244 2.674 RESID 393 (W): HA 4.754 4.754 4.757 -0.003 RESID 393 (W): C 179.303 179.303 177.969 1.334 RESID 393 (W): CA 59.469 59.469 57.268 2.201 RESID 393 (W): CB 30.214 30.214 28.421 1.793 RESID 393 (W): H 8.078 8.078 7.363 0.715 RESID 394 (K): N 123.722 123.722 121.114 2.608 RESID 394 (K): HA 3.394 3.394 3.319 0.075 RESID 394 (K): C 179.354 179.354 178.767 0.587 RESID 394 (K): CA 60.863 60.863 60.249 0.614 RESID 394 (K): CB 31.732 31.732 31.327 0.405 RESID 394 (K): H 7.719 7.719 7.631 0.088 RESID 395 (N): N 118.036 118.036 117.610 0.426 RESID 395 (N): HA 4.255 4.255 4.462 -0.207 RESID 395 (N): C 178.194 178.194 177.632 0.562 RESID 395 (N): CA 56.763 56.763 56.631 0.132 RESID 395 (N): CB 38.798 38.798 38.328 0.470 RESID 395 (N): H 7.679 7.679 8.205 -0.526 RESID 396 (S): N 117.816 117.816 116.557 1.259 RESID 396 (S): HA 4.119 4.119 4.240 -0.121 RESID 396 (S): C 177.682 177.682 176.545 1.137 RESID 396 (S): CA 63.167 63.167 62.065 1.102 RESID 396 (S): CB 62.449 62.449 62.935 -0.486 RESID 396 (S): H 8.228 8.228 7.730 0.498 RESID 397 (I): N 125.811 125.811 122.920 2.891 RESID 397 (I): HA 3.253 3.253 3.931 -0.678 RESID 397 (I): C 176.616 176.616 178.027 -1.411 RESID 397 (I): CA 67.027 67.027 65.557 1.470 RESID 397 (I): CB 38.318 38.318 37.922 0.396 RESID 397 (I): H 8.036 8.036 7.988 0.048 RESID 398 (R): N 118.284 118.284 119.524 -1.240 RESID 398 (R): HA 3.642 3.642 4.055 -0.413 RESID 398 (R): C 179.268 179.268 178.742 0.526 RESID 398 (R): CA 60.890 60.890 58.791 2.099 RESID 398 (R): CB 30.236 30.236 29.688 0.548 RESID 398 (R): H 7.799 7.799 8.691 -0.892 RESID 399 (H): N 118.053 118.053 119.408 -1.355 RESID 399 (H): HA 4.320 4.320 4.235 0.085 RESID 399 (H): C 177.716 177.716 177.344 0.372 RESID 399 (H): CA 59.335 59.335 60.128 -0.793 RESID 399 (H): CB 30.475 30.475 29.934 0.541 RESID 399 (H): H 8.589 8.589 8.430 0.159 RESID 400 (N): N 117.586 117.586 117.744 -0.158 RESID 400 (N): HA 4.237 4.237 4.551 -0.314 RESID 400 (N): C 177.187 177.187 177.737 -0.550 RESID 400 (N): CA 57.995 57.995 56.092 1.903 RESID 400 (N): CB 40.893 40.893 38.222 2.671 RESID 400 (N): H 7.942 7.942 7.947 -0.005 RESID 401 (L): N 119.911 119.911 120.388 -0.477 RESID 401 (L): HA 3.774 3.774 4.004 -0.230 RESID 401 (L): C 176.779 176.779 178.935 -2.156 RESID 401 (L): CA 57.728 57.728 58.573 -0.845 RESID 401 (L): CB 40.896 40.896 41.445 -0.549 RESID 401 (L): H 7.932 7.932 8.592 -0.660 RESID 402 (S): N 109.619 109.619 112.966 -3.347 RESID 402 (S): HA 4.464 4.464 4.364 0.100 RESID 402 (S): C 175.363 175.363 175.488 -0.125 RESID 402 (S): CA 60.319 60.319 60.173 0.146 RESID 402 (S): CB 64.724 64.724 63.147 1.577 RESID 402 (S): H 7.136 7.136 7.822 -0.686 RESID 403 (L): N 121.043 121.043 119.952 1.091 RESID 403 (L): HA 4.285 4.285 4.268 0.017 RESID 403 (L): C 177.566 177.566 178.476 -0.910 RESID 403 (L): CA 56.110 56.110 56.318 -0.208 RESID 403 (L): CB 43.809 43.809 42.616 1.193 RESID 403 (L): H 7.454 7.454 7.398 0.056 RESID 404 (H): HA 4.762 4.762 4.720 0.042 RESID 404 (H): CB 30.214 30.214 28.570 1.644 RESID 405 (S): HA 4.437 4.437 3.833 0.604 RESID 405 (S): C 174.325 174.325 174.524 -0.199 RESID 405 (S): CA 59.944 59.944 58.857 1.087 RESID 405 (S): CB 63.285 63.285 61.764 1.521 RESID 406 (R): N 119.643 119.643 119.655 -0.012 RESID 406 (R): HA 3.985 3.985 4.290 -0.305 RESID 406 (R): C 175.091 175.091 175.813 -0.722 RESID 406 (R): CA 57.995 57.995 55.660 2.335 RESID 406 (R): CB 31.313 31.313 30.716 0.597 RESID 406 (R): H 7.695 7.695 7.908 -0.213 RESID 407 (F): N 117.424 117.424 115.276 2.148 RESID 407 (F): HA 5.638 5.638 4.914 0.724 RESID 407 (F): C 174.790 174.790 174.924 -0.134 RESID 407 (F): CA 55.663 55.663 55.129 0.534 RESID 407 (F): CB 42.091 42.091 40.699 1.392 RESID 407 (F): H 8.113 8.113 7.025 1.088 RESID 408 (M): N 120.470 120.470 118.004 2.466 RESID 408 (M): HA 4.962 4.962 5.012 -0.050 RESID 408 (M): CA 54.491 54.491 54.020 0.471 RESID 408 (M): CB 37.012 37.012 36.701 0.311 RESID 408 (M): H 9.525 9.525 8.444 1.081 RESID 409 (R): N 124.783 124.783 121.681 3.102 RESID 409 (R): HA 4.233 4.233 4.890 -0.657 RESID 409 (R): CA 54.491 54.491 55.166 -0.675 RESID 409 (R): CB 31.509 31.509 31.371 0.138 RESID 409 (R): H 8.207 8.207 8.569 -0.362 RESID 410 (I): N 125.761 125.761 121.816 3.945 RESID 410 (I): HA 4.219 4.219 3.888 0.331 RESID 410 (I): CA 59.994 59.994 59.388 0.606 RESID 410 (I): CB 39.601 39.601 38.876 0.725 RESID 410 (I): H 8.898 8.898 7.829 1.069 RESID 411 (Q): N 124.638 124.638 128.437 -3.799 RESID 411 (Q): HA 4.492 4.492 3.951 0.541 RESID 411 (Q): C 175.363 175.363 174.767 0.596 RESID 411 (Q): CA 55.662 55.662 55.440 0.222 RESID 411 (Q): CB 30.834 30.834 29.660 1.174 RESID 411 (Q): H 8.484 8.484 8.239 0.245 RESID 412 (N): N 121.426 121.426 123.939 -2.513 RESID 412 (N): HA 4.715 4.715 4.655 0.060 RESID 412 (N): C 175.040 175.040 175.139 -0.099 RESID 412 (N): CA 53.359 53.359 52.422 0.937 RESID 412 (N): CB 39.636 39.636 39.568 0.068 RESID 412 (N): H 8.490 8.490 8.500 -0.010 RESID 413 (E): N 121.627 121.627 118.975 2.652 RESID 413 (E): HA 4.312 4.312 4.104 0.208 RESID 413 (E): C 176.948 176.948 176.821 0.127 RESID 413 (E): CA 57.164 57.164 57.442 -0.278 RESID 413 (E): CB 30.355 30.355 28.625 1.730 RESID 413 (E): H 8.599 8.599 8.733 -0.134 RESID 414 (G): N 109.886 109.886 113.359 -3.473 RESID 414 (G): C 174.022 174.022 173.149 0.873 RESID 414 (G): CA 45.346 45.346 44.747 0.599 RESID 414 (G): H 8.361 8.361 8.139 0.222 RESID 415 (A): N 123.964 123.964 122.526 1.438 RESID 415 (A): HA 4.305 4.305 4.545 -0.240 RESID 415 (A): C 178.680 178.680 175.428 3.252 RESID 415 (A): CA 53.090 53.090 52.451 0.639 RESID 415 (A): CB 19.278 19.278 20.559 -1.281 RESID 415 (A): H 8.303 8.303 8.087 0.216 RESID 416 (G): N 108.791 108.791 107.205 1.586 RESID 416 (G): C 174.696 174.696 173.937 0.759 RESID 416 (G): CA 45.989 45.989 45.219 0.770 RESID 416 (G): H 8.490 8.490 8.105 0.385 RESID 417 (K): N 119.953 119.953 119.805 0.148 RESID 417 (K): HA 4.348 4.348 4.211 0.137 RESID 417 (K): C 176.718 176.718 176.665 0.053 RESID 417 (K): CA 56.258 56.258 55.899 0.359 RESID 417 (K): CB 33.049 33.049 33.078 -0.029 RESID 417 (K): H 8.068 8.068 8.337 -0.269 RESID 418 (S): N 116.367 116.367 118.123 -1.756 RESID 418 (S): HA 4.470 4.470 4.171 0.299 RESID 418 (S): C 173.638 173.638 173.214 0.424 RESID 418 (S): CA 58.544 58.544 58.130 0.414 RESID 418 (S): CB 64.604 64.604 62.959 1.645 RESID 418 (S): H 8.139 8.139 7.764 0.375 RESID 419 (S): N 116.861 116.861 120.205 -3.344 RESID 419 (S): HA 4.698 4.698 4.148 0.550 RESID 419 (S): C 174.344 174.344 173.992 0.352 RESID 419 (S): CA 58.456 58.456 58.055 0.401 RESID 419 (S): CB 65.442 65.442 62.896 2.546 RESID 419 (S): H 8.096 8.096 8.072 0.024 RESID 420 (W): N 121.956 121.956 122.817 -0.861 RESID 420 (W): HA 4.731 4.731 5.655 -0.924 RESID 420 (W): C 175.034 175.034 175.643 -0.609 RESID 420 (W): CA 57.007 57.007 54.908 2.099 RESID 420 (W): CB 32.803 32.803 32.514 0.289 RESID 420 (W): H 8.526 8.526 8.186 0.340 RESID 421 (W): HA 5.300 5.300 5.325 -0.025 RESID 421 (W): CA 57.081 57.081 56.308 0.773 RESID 421 (W): CB 31.509 31.509 32.239 -0.730 RESID 422 (V): N 112.446 112.446 115.004 -2.558 RESID 422 (V): HA 5.206 5.206 4.394 0.812 RESID 422 (V): C 176.095 176.095 174.525 1.570 RESID 422 (V): CA 59.302 59.302 59.224 0.078 RESID 422 (V): CB 37.335 37.335 35.395 1.940 RESID 422 (V): H 8.947 8.947 9.342 -0.395 RESID 423 (I): N 121.997 121.997 121.437 0.560 RESID 423 (I): HA 4.552 4.552 4.345 0.207 RESID 423 (I): C 175.733 175.733 175.619 0.114 RESID 423 (I): CA 61.023 61.023 61.019 0.004 RESID 423 (I): CB 38.977 38.977 38.400 0.577 RESID 423 (I): H 8.792 8.792 8.226 0.566 RESID 424 (N): N 126.653 126.653 128.465 -1.812 RESID 424 (N): HA 4.761 4.761 4.841 -0.080 RESID 424 (N): C 174.915 174.915 175.090 -0.175 RESID 424 (N): CA 50.931 50.931 51.102 -0.171 RESID 424 (N): CB 39.277 39.277 38.971 0.306 RESID 424 (N): H 8.744 8.744 8.840 -0.096 RESID 425 (P): HA 4.363 4.363 4.354 0.009 RESID 425 (P): C 176.912 176.912 177.475 -0.563 RESID 425 (P): CA 64.066 64.066 64.986 -0.920 RESID 425 (P): CB 32.750 32.750 31.853 0.897 RESID 426 (D): N 118.148 118.148 118.314 -0.166 RESID 426 (D): HA 4.623 4.623 4.593 0.030 RESID 426 (D): C 175.814 175.814 175.960 -0.146 RESID 426 (D): CA 54.511 54.511 54.330 0.181 RESID 426 (D): CB 41.552 41.552 41.054 0.498 RESID 426 (D): H 7.864 7.864 8.025 -0.161 RESID 427 (A): N 123.416 123.416 122.004 1.412 RESID 427 (A): HA 4.239 4.239 4.604 -0.365 RESID 427 (A): C 177.400 177.400 175.627 1.773 RESID 427 (A): CA 52.581 52.581 51.816 0.765 RESID 427 (A): CB 19.398 19.398 19.766 -0.368 RESID 427 (A): H 7.550 7.550 7.596 -0.046 RESID 428 (K): N 121.997 121.997 119.923 2.074 RESID 428 (K): HA 4.580 4.580 4.620 -0.041 RESID 428 (K): C 174.607 174.607 175.695 -1.088 RESID 428 (K): CA 54.491 54.491 54.069 0.422 RESID 428 (K): CB 32.803 32.803 31.580 1.223 RESID 428 (K): H 8.124 8.124 7.525 0.599 RESID 429 (P): HA 4.426 4.426 4.553 -0.127 RESID 429 (P): C 177.695 177.695 176.443 1.252 RESID 429 (P): CA 63.719 63.719 63.102 0.617 RESID 429 (P): CB 32.391 32.391 32.340 0.051 RESID 430 (G): N 109.390 109.390 107.681 1.709 RESID 430 (G): C 174.142 174.142 173.169 0.973 RESID 430 (G): CA 45.426 45.426 44.391 1.036 RESID 430 (G): H 8.477 8.477 7.661 0.816 RESID 431 (R): N 120.364 120.364 122.776 -2.412 RESID 431 (R): HA 4.343 4.343 4.385 -0.042 RESID 431 (R): C 176.022 176.022 175.806 0.216 RESID 431 (R): CA 56.065 56.065 55.420 0.645 RESID 431 (R): CB 31.193 31.193 30.138 1.055 RESID 431 (R): H 8.153 8.153 8.518 -0.365 RESID 432 (N): N 121.167 121.167 125.825 -4.658 RESID 432 (N): HA 4.976 4.976 4.684 0.292 RESID 432 (N): CA 51.578 51.578 52.627 -1.049 RESID 432 (N): CB 39.277 39.277 38.550 0.727 RESID 432 (N): H 8.574 8.574 8.248 0.326 RESID 433 (P): HA 4.426 4.426 4.399 0.027 RESID 433 (P): C 177.031 177.031 176.239 0.792 RESID 433 (P): CA 63.692 63.692 63.317 0.375 RESID 433 (P): CB 32.391 32.391 32.048 0.343 RESID 434 (R): N 120.613 120.613 121.768 -1.155 RESID 434 (R): HA 4.339 4.339 4.530 -0.191 RESID 434 (R): C 176.513 176.513 175.620 0.893 RESID 434 (R): CA 56.562 56.562 54.651 1.911 RESID 434 (R): CB 30.954 30.954 31.457 -0.503 RESID 434 (R): H 8.327 8.327 8.336 -0.009 RESID 435 (R): N 122.190 122.190 122.135 0.055 RESID 435 (R): HA 4.344 4.344 4.297 0.047 RESID 435 (R): C 176.266 176.266 176.696 -0.430 RESID 435 (R): CA 56.351 56.351 56.308 0.043 RESID 435 (R): CB 31.119 31.119 30.642 0.477 RESID 435 (R): H 8.243 8.243 8.600 -0.357 RESID 436 (Q): N 122.119 122.119 123.903 -1.784 RESID 436 (Q): HA 4.342 4.342 4.239 0.103 RESID 436 (Q): C 176.022 176.022 176.660 -0.638 RESID 436 (Q): CA 56.039 56.039 56.638 -0.599 RESID 436 (Q): CB 29.816 29.816 28.946 0.870 RESID 436 (Q): H 8.431 8.431 8.606 -0.175 RESID 437 (R): N 122.860 122.860 122.374 0.486 RESID 437 (R): HA 4.338 4.338 4.269 0.069 RESID 437 (R): C 176.402 176.402 175.451 0.951 RESID 437 (R): CA 56.629 56.629 55.848 0.781 RESID 437 (R): CB 31.074 31.074 28.753 2.321 RESID 437 (R): H 8.480 8.480 8.002 0.478 RESID 438 (S): N 117.240 117.240 117.573 -0.333 RESID 438 (S): HA 4.467 4.467 4.068 0.399 RESID 438 (S): C 174.389 174.389 173.898 0.491 RESID 438 (S): CA 58.522 58.522 59.383 -0.862 RESID 438 (S): CB 64.364 64.364 63.348 1.016 RESID 438 (S): H 8.390 8.390 8.055 0.335 RESID 439 (A): N 126.108 126.108 121.780 4.328 RESID 439 (A): HA 4.399 4.399 4.494 -0.095 RESID 439 (A): C 177.887 177.887 176.961 0.926 RESID 439 (A): CA 52.984 52.984 52.334 0.650 RESID 439 (A): CB 19.757 19.757 20.422 -0.665 RESID 439 (A): H 8.446 8.446 8.275 0.171 RESID 440 (T): N 112.958 112.958 112.039 0.919 RESID 440 (T): HA 4.339 4.339 4.397 -0.058 RESID 440 (T): C 174.432 174.432 172.686 1.746 RESID 440 (T): CA 61.989 61.989 61.767 0.222 RESID 440 (T): CB 70.292 70.292 70.729 -0.437 RESID 440 (T): H 8.090 8.090 7.900 0.190 RESID 441 (L): N 124.863 124.863 123.689 1.174 RESID 441 (L): HA 4.397 4.397 4.665 -0.268 RESID 441 (L): C 176.342 176.342 176.923 -0.581 RESID 441 (L): CA 55.503 55.503 54.666 0.837 RESID 441 (L): CB 42.630 42.630 42.212 0.418 RESID 441 (L): H 8.232 8.232 8.437 -0.205 N HA C CA CB H RESID 344 (W): 4.115 -0.001 -1.168 -0.284 -1.105 1.880 RESID 345 (G): 4.975 ----- -0.443 -0.786 ----- -0.316 RESID 346 (A): -0.992 -0.604 1.456 1.185 0.478 0.122 RESID 347 (E): -0.886 -0.132 0.232 2.007 0.849 0.299 RESID 348 (S): 3.971 -0.597 0.086 1.529 1.082 1.006 RESID 349 (Y): -4.254 -0.459 1.135 2.437 1.827 -0.515 RESID 350 (S): -3.003 -0.254 0.885 1.247 0.474 -0.288 RESID 351 (D): -0.385 -0.012 1.656 -0.053 0.399 -0.201 RESID 352 (L): 1.870 -0.014 -0.859 0.703 1.623 0.451 RESID 353 (I): -0.285 -0.223 -0.204 0.439 0.551 -0.219 RESID 354 (A): -2.153 0.081 -0.117 0.688 -0.074 0.054 RESID 355 (K): 0.041 -0.083 0.196 1.640 0.991 0.286 RESID 356 (A): 1.569 -0.575 2.074 0.449 -0.324 0.491 RESID 357 (L): 0.171 -0.091 0.190 1.341 0.724 0.138 RESID 358 (K): -0.518 0.135 -1.800 -0.804 0.584 -0.136 RESID 359 (S): 1.198 -0.063 -0.598 -0.024 0.646 -0.188 RESID 360 (T): -3.530 0.257 2.473 -1.553 3.625 -0.461 RESID 361 (F): -1.463 0.122 1.406 0.775 -0.310 0.921 RESID 362 (D): -2.477 -0.162 1.384 -2.087 -0.594 -0.025 RESID 363 (G): 1.517 ----- 0.387 1.480 ----- -0.325 RESID 364 (R): -2.839 1.244 1.911 -1.592 1.802 -0.454 RESID 365 (M): -1.644 0.176 2.371 2.459 3.110 0.659 RESID 366 (R): -0.916 0.012 1.402 -0.483 0.185 -0.302 RESID 367 (L): 0.066 -0.483 0.102 0.963 0.264 0.370 RESID 368 (N): -3.394 -0.468 0.376 0.662 0.678 -0.281 RESID 369 (E): -3.118 0.032 0.525 0.320 0.220 -0.335 RESID 370 (I): 3.816 0.093 0.646 0.762 0.497 -0.018 RESID 371 (Y): -0.473 0.067 -0.576 -2.492 -0.407 0.610 RESID 372 (N): -2.603 0.026 0.219 0.097 0.610 -0.138 RESID 373 (W): 0.812 -0.295 1.801 1.221 0.458 0.324 RESID 374 (F): 4.052 -0.222 -1.084 0.547 1.869 0.419 RESID 375 (A): -5.324 -0.484 0.171 0.000 0.720 -0.522 RESID 376 (S): -3.514 0.126 -0.999 -0.324 1.514 -0.078 RESID 377 (N): -2.377 0.072 -1.235 0.460 1.556 -0.440 RESID 378 (V): 0.511 0.079 -0.018 -0.180 0.080 -0.076 RESID 379 (P): ----- 0.025 -0.439 0.923 0.371 ----- RESID 380 (Y): -1.649 -0.230 0.432 1.262 2.496 0.379 RESID 381 (F): -1.336 -0.281 -0.019 1.607 -0.893 -0.357 RESID 382 (G): -0.410 ----- -0.119 1.147 ----- 0.052 RESID 383 (N): -0.016 0.282 0.086 -0.584 0.617 0.084 RESID 384 (R): 2.574 -0.008 0.454 -0.513 0.825 0.207 RESID 385 (T): -3.076 0.035 2.091 1.475 1.267 -0.256 RESID 386 (S): 3.445 ----- -0.271 1.722 -0.143 0.758 RESID 387 (Q): ----- -0.100 0.182 0.788 -0.365 ----- RESID 388 (E): -1.509 -0.010 0.561 1.186 0.608 0.469 RESID 389 (Q): -2.413 0.207 -0.474 -1.114 0.920 -0.697 RESID 390 (S): 0.341 -0.352 -0.690 -1.512 1.840 -0.303 RESID 391 (A): -0.335 -0.023 1.086 0.734 0.407 -0.300 RESID 392 (G): -1.022 ----- 1.118 0.747 ----- 0.385 RESID 393 (W): 2.674 -0.003 1.334 2.201 1.793 0.715 RESID 394 (K): 2.608 0.075 0.587 0.614 0.405 0.088 RESID 395 (N): 0.426 -0.207 0.562 0.132 0.470 -0.526 RESID 396 (S): 1.259 -0.121 1.137 1.102 -0.486 0.498 RESID 397 (I): 2.891 -0.678 -1.411 1.470 0.396 0.048 RESID 398 (R): -1.240 -0.413 0.526 2.099 0.548 -0.892 RESID 399 (H): -1.355 0.085 0.372 -0.793 0.541 0.159 RESID 400 (N): -0.158 -0.314 -0.550 1.903 2.671 -0.005 RESID 401 (L): -0.477 -0.230 -2.156 -0.845 -0.549 -0.660 RESID 402 (S): -3.347 0.100 -0.125 0.146 1.577 -0.686 RESID 403 (L): 1.091 0.017 -0.910 -0.208 1.193 0.056 RESID 404 (H): ----- 0.042 ----- ----- 1.644 ----- RESID 405 (S): ----- 0.604 -0.199 1.087 1.521 ----- RESID 406 (R): -0.012 -0.305 -0.722 2.335 0.597 -0.213 RESID 407 (F): 2.148 0.724 -0.134 0.534 1.392 1.088 RESID 408 (M): 2.466 -0.050 ----- 0.471 0.311 1.081 RESID 409 (R): 3.102 -0.657 ----- -0.675 0.138 -0.362 RESID 410 (I): 3.945 0.331 ----- 0.606 0.725 1.069 RESID 411 (Q): -3.799 0.541 0.596 0.222 1.174 0.245 RESID 412 (N): -2.513 0.060 -0.099 0.937 0.068 -0.010 RESID 413 (E): 2.652 0.208 0.127 -0.278 1.730 -0.134 RESID 414 (G): -3.473 ----- 0.873 0.599 ----- 0.222 RESID 415 (A): 1.438 -0.240 3.252 0.639 -1.281 0.216 RESID 416 (G): 1.586 ----- 0.759 0.770 ----- 0.385 RESID 417 (K): 0.148 0.137 0.053 0.359 -0.029 -0.269 RESID 418 (S): -1.756 0.299 0.424 0.414 1.645 0.375 RESID 419 (S): -3.344 0.550 0.352 0.401 2.546 0.024 RESID 420 (W): -0.861 -0.924 -0.609 2.099 0.289 0.340 RESID 421 (W): ----- -0.025 ----- 0.773 -0.730 ----- RESID 422 (V): -2.558 0.812 1.570 0.078 1.940 -0.395 RESID 423 (I): 0.560 0.207 0.114 0.004 0.577 0.566 RESID 424 (N): -1.812 -0.080 -0.175 -0.171 0.306 -0.096 RESID 425 (P): ----- 0.009 -0.563 -0.920 0.897 ----- RESID 426 (D): -0.166 0.030 -0.146 0.181 0.498 -0.161 RESID 427 (A): 1.412 -0.365 1.773 0.765 -0.368 -0.046 RESID 428 (K): 2.074 -0.041 -1.088 0.422 1.223 0.599 RESID 429 (P): ----- -0.127 1.252 0.617 0.051 ----- RESID 430 (G): 1.709 ----- 0.973 1.036 ----- 0.816 RESID 431 (R): -2.412 -0.042 0.216 0.645 1.055 -0.365 RESID 432 (N): -4.658 0.292 ----- -1.049 0.727 0.326 RESID 433 (P): ----- 0.027 0.792 0.375 0.343 ----- RESID 434 (R): -1.155 -0.191 0.893 1.911 -0.503 -0.009 RESID 435 (R): 0.055 0.047 -0.430 0.043 0.477 -0.357 RESID 436 (Q): -1.784 0.103 -0.638 -0.599 0.870 -0.175 RESID 437 (R): 0.486 0.069 0.951 0.781 2.321 0.478 RESID 438 (S): -0.333 0.399 0.491 -0.862 1.016 0.335 RESID 439 (A): 4.328 -0.095 0.926 0.650 -0.665 0.171 RESID 440 (T): 0.919 -0.058 1.746 0.222 -0.437 0.190 RESID 441 (L): 1.174 -0.268 -0.581 0.837 0.418 -0.205 DATA CS_STAT_INFO N RMS: 2.334 ppm Count: 90 Average Difference: 0.210 +/- 2.337 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 91 Average Difference: 0.031 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 93 Average Difference: -0.299 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 98 Average Difference: -0.462 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 92 Average Difference: -0.695 +/- 0.917 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 90 Average Difference: -0.085 +/- 0.474 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 3.958 0.083 RESID 343 (P): C 174.172 174.172 175.519 -1.347 RESID 343 (P): CA 65.174 65.174 64.264 0.909 RESID 343 (P): CB 32.480 32.480 31.939 0.541 RESID 344 (W): N 122.425 122.425 114.095 8.330 RESID 344 (W): HA 4.372 4.372 4.218 0.154 RESID 344 (W): C 174.887 174.887 175.908 -1.021 RESID 344 (W): CA 56.991 56.991 56.813 0.178 RESID 344 (W): CB 28.513 28.513 29.729 -1.216 RESID 344 (W): H 9.033 9.033 6.890 2.143 RESID 345 (G): N 111.841 111.841 107.555 4.286 RESID 345 (G): C 172.529 172.529 172.922 -0.393 RESID 345 (G): CA 44.033 44.033 45.163 -1.131 RESID 345 (G): H 6.908 6.908 6.718 0.190 RESID 346 (A): N 121.121 121.121 122.026 -0.905 RESID 346 (A): HA 4.039 4.039 4.569 -0.530 RESID 346 (A): C 179.149 179.149 177.657 1.492 RESID 346 (A): CA 53.734 53.734 52.418 1.316 RESID 346 (A): CB 19.817 19.817 19.613 0.204 RESID 346 (A): H 8.381 8.381 8.275 0.106 RESID 347 (E): N 117.999 117.999 119.715 -1.716 RESID 347 (E): HA 4.317 4.317 4.396 -0.079 RESID 347 (E): C 176.616 176.616 176.604 0.012 RESID 347 (E): CA 58.317 58.317 57.067 1.250 RESID 347 (E): CB 31.133 31.133 29.962 1.171 RESID 347 (E): H 8.740 8.740 8.431 0.309 RESID 348 (S): N 118.274 118.274 118.481 -0.207 RESID 348 (S): HA 4.779 4.779 4.857 -0.078 RESID 348 (S): C 175.933 175.933 175.885 0.048 RESID 348 (S): CA 57.600 57.600 58.629 -1.029 RESID 348 (S): CB 66.145 66.145 64.728 1.417 RESID 348 (S): H 9.103 9.103 8.645 0.458 RESID 349 (Y): N 118.026 118.026 123.603 -5.577 RESID 349 (Y): HA 4.141 4.141 4.628 -0.487 RESID 349 (Y): C 179.191 179.191 178.303 0.888 RESID 349 (Y): CA 65.365 65.365 63.904 1.461 RESID 349 (Y): CB 40.294 40.294 38.452 1.842 RESID 349 (Y): H 9.172 9.172 9.572 -0.400 RESID 350 (S): N 112.002 112.002 114.277 -2.275 RESID 350 (S): HA 3.925 3.925 4.198 -0.273 RESID 350 (S): C 177.172 177.172 176.582 0.590 RESID 350 (S): CA 63.141 63.141 61.954 1.187 RESID 350 (S): CB 62.908 62.908 62.334 0.574 RESID 350 (S): H 8.542 8.542 8.903 -0.361 RESID 351 (D): N 122.398 122.398 122.277 0.121 RESID 351 (D): HA 4.390 4.390 4.522 -0.132 RESID 351 (D): C 179.798 179.798 178.552 1.246 RESID 351 (D): CA 57.647 57.647 57.175 0.472 RESID 351 (D): CB 40.893 40.893 40.607 0.286 RESID 351 (D): H 8.115 8.115 8.331 -0.216 RESID 352 (L): N 121.671 121.671 120.267 1.404 RESID 352 (L): HA 3.855 3.855 3.873 -0.018 RESID 352 (L): C 177.708 177.708 178.601 -0.893 RESID 352 (L): CA 57.995 57.995 57.334 0.661 RESID 352 (L): CB 43.408 43.408 41.826 1.582 RESID 352 (L): H 8.079 8.079 8.069 0.010 RESID 353 (I): N 119.449 119.449 119.430 0.019 RESID 353 (I): HA 3.314 3.314 3.535 -0.221 RESID 353 (I): C 177.400 177.400 177.563 -0.163 RESID 353 (I): CA 66.196 66.196 65.522 0.674 RESID 353 (I): CB 38.139 38.139 37.651 0.488 RESID 353 (I): H 8.636 8.636 8.874 -0.238 RESID 354 (A): N 119.386 119.386 122.031 -2.645 RESID 354 (A): HA 4.019 4.019 3.959 0.060 RESID 354 (A): C 179.081 179.081 179.139 -0.058 RESID 354 (A): CA 56.039 56.039 55.504 0.535 RESID 354 (A): CB 17.961 17.961 17.967 -0.006 RESID 354 (A): H 8.071 8.071 8.109 -0.038 RESID 355 (K): N 118.475 118.475 118.754 -0.279 RESID 355 (K): HA 3.622 3.622 3.756 -0.134 RESID 355 (K): C 178.484 178.484 178.275 0.209 RESID 355 (K): CA 60.220 60.220 59.204 1.016 RESID 355 (K): CB 33.049 33.049 32.024 1.025 RESID 355 (K): H 7.467 7.467 7.281 0.186 RESID 356 (A): N 123.300 123.300 122.540 0.760 RESID 356 (A): HA 1.794 1.794 2.696 -0.901 RESID 356 (A): C 181.060 181.060 179.899 1.161 RESID 356 (A): CA 54.431 54.431 53.947 0.484 RESID 356 (A): CB 17.520 17.520 17.595 -0.074 RESID 356 (A): H 7.394 7.394 6.692 0.702 RESID 357 (L): N 119.048 119.048 119.447 -0.399 RESID 357 (L): HA 3.763 3.763 3.810 -0.047 RESID 357 (L): C 179.849 179.849 179.563 0.286 RESID 357 (L): CA 58.933 58.933 57.727 1.206 RESID 357 (L): CB 41.432 41.432 40.795 0.637 RESID 357 (L): H 8.157 8.157 7.991 0.166 RESID 358 (K): N 117.047 117.047 118.822 -1.775 RESID 358 (K): HA 4.202 4.202 4.104 0.098 RESID 358 (K): C 177.102 177.102 179.357 -2.255 RESID 358 (K): CA 57.995 57.995 59.127 -1.131 RESID 358 (K): CB 32.451 32.451 31.866 0.586 RESID 358 (K): H 8.030 8.030 8.565 -0.535 RESID 359 (S): N 114.984 114.984 114.181 0.803 RESID 359 (S): HA 4.404 4.404 4.494 -0.090 RESID 359 (S): C 174.525 174.525 175.042 -0.517 RESID 359 (S): CA 60.318 60.318 60.664 -0.346 RESID 359 (S): CB 64.125 64.125 63.607 0.518 RESID 359 (S): H 7.677 7.677 7.915 -0.238 RESID 360 (T): N 112.795 112.795 114.611 -1.816 RESID 360 (T): HA 4.799 4.799 4.512 0.287 RESID 360 (T): C 175.953 175.953 173.776 2.177 RESID 360 (T): CA 60.587 60.587 61.638 -1.051 RESID 360 (T): CB 72.208 72.208 68.043 4.165 RESID 360 (T): H 7.314 7.314 8.006 -0.692 RESID 361 (F): N 121.665 121.665 123.379 -1.714 RESID 361 (F): HA 4.439 4.439 4.294 0.145 RESID 361 (F): C 176.895 176.895 175.456 1.439 RESID 361 (F): CA 60.533 60.533 60.037 0.496 RESID 361 (F): CB 38.977 38.977 39.354 -0.377 RESID 361 (F): H 8.885 8.885 7.826 1.059 RESID 362 (D): N 115.767 115.767 118.080 -2.313 RESID 362 (D): HA 4.477 4.477 4.614 -0.137 RESID 362 (D): C 177.384 177.384 176.158 1.226 RESID 362 (D): CA 52.796 52.796 55.251 -2.455 RESID 362 (D): CB 40.833 40.833 41.012 -0.179 RESID 362 (D): H 8.132 8.132 8.216 -0.084 RESID 363 (G): N 110.670 110.670 108.368 2.302 RESID 363 (G): C 173.237 173.237 173.019 0.218 RESID 363 (G): CA 46.605 46.605 45.418 1.187 RESID 363 (G): H 7.823 7.823 8.286 -0.463 RESID 364 (R): N 114.890 114.890 119.226 -4.336 RESID 364 (R): HA 5.625 5.625 4.339 1.286 RESID 364 (R): C 175.916 175.916 174.231 1.685 RESID 364 (R): CA 53.868 53.868 55.080 -1.212 RESID 364 (R): CB 34.307 34.307 31.509 2.798 RESID 364 (R): H 7.269 7.269 7.939 -0.670 RESID 365 (M): N 118.995 118.995 121.052 -2.057 RESID 365 (M): HA 5.059 5.059 4.583 0.476 RESID 365 (M): C 176.445 176.445 174.053 2.392 RESID 365 (M): CA 56.977 56.977 54.536 2.441 RESID 365 (M): CB 40.577 40.577 37.001 3.576 RESID 365 (M): H 8.714 8.714 8.239 0.475 RESID 366 (R): N 121.877 121.877 122.252 -0.375 RESID 366 (R): HA 4.769 4.769 4.546 0.223 RESID 366 (R): C 178.544 178.544 176.961 1.583 RESID 366 (R): CA 55.396 55.396 55.992 -0.596 RESID 366 (R): CB 31.672 31.672 31.310 0.362 RESID 366 (R): H 9.010 9.010 9.015 -0.005 RESID 367 (L): N 123.889 123.889 124.292 -0.403 RESID 367 (L): HA 3.578 3.578 3.908 -0.330 RESID 367 (L): C 177.691 177.691 177.626 0.065 RESID 367 (L): CA 59.229 59.229 57.877 1.352 RESID 367 (L): CB 41.867 41.867 42.041 -0.174 RESID 367 (L): H 9.188 9.188 8.756 0.432 RESID 368 (N): N 112.003 112.003 115.879 -3.876 RESID 368 (N): HA 4.139 4.139 4.615 -0.476 RESID 368 (N): C 177.997 177.997 177.746 0.251 RESID 368 (N): CA 56.656 56.656 56.600 0.056 RESID 368 (N): CB 38.019 38.019 38.320 -0.301 RESID 368 (N): H 8.495 8.495 8.729 -0.234 RESID 369 (E): N 118.127 118.127 121.294 -3.167 RESID 369 (E): HA 4.217 4.217 4.189 0.028 RESID 369 (E): C 179.542 179.542 178.907 0.635 RESID 369 (E): CA 59.243 59.243 58.930 0.313 RESID 369 (E): CB 29.696 29.696 29.636 0.060 RESID 369 (E): H 7.138 7.138 7.672 -0.534 RESID 370 (I): N 124.298 124.298 120.916 3.382 RESID 370 (I): HA 3.856 3.856 3.724 0.132 RESID 370 (I): C 179.098 179.098 178.510 0.588 RESID 370 (I): CA 66.383 66.383 65.633 0.750 RESID 370 (I): CB 38.318 38.318 37.790 0.528 RESID 370 (I): H 7.828 7.828 8.113 -0.285 RESID 371 (Y): N 117.604 117.604 118.010 -0.406 RESID 371 (Y): HA 4.594 4.594 4.449 0.145 RESID 371 (Y): C 178.123 178.123 178.610 -0.487 RESID 371 (Y): CA 58.344 58.344 60.834 -2.490 RESID 371 (Y): CB 36.882 36.882 37.210 -0.328 RESID 371 (Y): H 7.977 7.977 7.413 0.564 RESID 372 (N): N 115.807 115.807 118.509 -2.702 RESID 372 (N): HA 4.621 4.621 4.553 0.068 RESID 372 (N): C 177.792 177.792 177.532 0.260 RESID 372 (N): CA 56.306 56.306 56.235 0.071 RESID 372 (N): CB 38.618 38.618 38.016 0.602 RESID 372 (N): H 8.144 8.144 8.246 -0.102 RESID 373 (W): N 124.052 124.052 122.989 1.063 RESID 373 (W): HA 4.005 4.005 4.233 -0.228 RESID 373 (W): C 180.002 180.002 178.343 1.659 RESID 373 (W): CA 63.283 63.283 61.890 1.393 RESID 373 (W): CB 29.816 29.816 29.310 0.506 RESID 373 (W): H 8.656 8.656 8.492 0.164 RESID 374 (F): N 121.997 121.997 117.755 4.242 RESID 374 (F): HA 3.716 3.716 4.041 -0.325 RESID 374 (F): C 177.068 177.068 178.091 -1.023 RESID 374 (F): CA 62.874 62.874 62.493 0.381 RESID 374 (F): CB 40.175 40.175 38.558 1.617 RESID 374 (F): H 8.792 8.792 8.323 0.469 RESID 375 (A): N 116.174 116.174 121.439 -5.265 RESID 375 (A): HA 3.653 3.653 4.165 -0.512 RESID 375 (A): C 178.979 178.979 178.902 0.077 RESID 375 (A): CA 54.699 54.699 54.589 0.110 RESID 375 (A): CB 19.338 19.338 18.662 0.676 RESID 375 (A): H 7.781 7.781 8.379 -0.598 RESID 376 (S): N 109.577 109.577 112.847 -3.270 RESID 376 (S): HA 4.247 4.247 4.245 0.002 RESID 376 (S): C 175.310 175.310 176.054 -0.744 RESID 376 (S): CA 60.568 60.568 60.709 -0.141 RESID 376 (S): CB 64.694 64.694 63.382 1.312 RESID 376 (S): H 7.909 7.909 8.177 -0.268 RESID 377 (N): N 114.898 114.898 117.834 -2.936 RESID 377 (N): HA 4.476 4.476 4.494 -0.018 RESID 377 (N): C 174.184 174.184 175.095 -0.911 RESID 377 (N): CA 54.752 54.752 54.282 0.470 RESID 377 (N): CB 40.661 40.661 39.850 0.811 RESID 377 (N): H 7.405 7.405 8.047 -0.642 RESID 378 (V): N 121.731 121.731 122.118 -0.387 RESID 378 (V): HA 4.640 4.640 4.489 0.151 RESID 378 (V): C 174.265 174.265 174.508 -0.243 RESID 378 (V): CA 59.347 59.347 59.468 -0.120 RESID 378 (V): CB 33.127 33.127 32.555 0.572 RESID 378 (V): H 7.633 7.633 7.882 -0.249 RESID 379 (P): HA 4.154 4.154 4.232 -0.078 RESID 379 (P): C 177.422 177.422 178.104 -0.682 RESID 379 (P): CA 66.261 66.261 65.251 1.010 RESID 379 (P): CB 32.322 32.322 31.981 0.341 RESID 380 (Y): N 116.348 116.348 117.646 -1.298 RESID 380 (Y): HA 3.864 3.864 4.099 -0.235 RESID 380 (Y): C 177.491 177.491 177.318 0.173 RESID 380 (Y): CA 62.069 62.069 61.270 0.799 RESID 380 (Y): CB 40.234 40.234 38.020 2.214 RESID 380 (Y): H 8.530 8.530 8.117 0.413 RESID 381 (F): N 115.378 115.378 117.079 -1.701 RESID 381 (F): HA 3.678 3.678 4.096 -0.418 RESID 381 (F): C 178.253 178.253 178.288 -0.035 RESID 381 (F): CA 60.595 60.595 58.924 1.671 RESID 381 (F): CB 37.421 37.421 38.288 -0.867 RESID 381 (F): H 7.065 7.065 7.501 -0.436 RESID 382 (G): N 107.322 107.322 107.565 -0.243 RESID 382 (G): C 175.114 175.114 174.986 0.128 RESID 382 (G): CA 47.972 47.972 47.011 0.961 RESID 382 (G): H 8.176 8.176 8.375 -0.199 RESID 383 (N): N 116.030 116.030 115.447 0.583 RESID 383 (N): HA 4.921 4.921 4.657 0.264 RESID 383 (N): C 175.370 175.370 175.235 0.135 RESID 383 (N): CA 53.439 53.439 53.583 -0.144 RESID 383 (N): CB 39.695 39.695 39.393 0.302 RESID 383 (N): H 7.458 7.458 7.369 0.089 RESID 384 (R): N 123.074 123.074 119.823 3.251 RESID 384 (R): HA 4.751 4.751 4.788 -0.037 RESID 384 (R): C 176.031 176.031 175.963 0.068 RESID 384 (R): CA 55.074 55.074 55.704 -0.630 RESID 384 (R): CB 31.074 31.074 30.762 0.312 RESID 384 (R): H 7.876 7.876 7.878 -0.002 RESID 385 (T): N 108.028 108.028 111.034 -3.006 RESID 385 (T): HA 4.590 4.590 4.545 0.045 RESID 385 (T): C 176.794 176.794 174.902 1.892 RESID 385 (T): CA 62.846 62.846 61.706 1.140 RESID 385 (T): CB 70.771 70.771 69.538 1.233 RESID 385 (T): H 7.778 7.778 8.014 -0.236 RESID 386 (S): N 119.570 119.570 118.283 1.287 RESID 386 (S): C 175.890 175.890 175.827 0.063 RESID 386 (S): CA 58.671 58.671 57.582 1.089 RESID 386 (S): CB 64.604 64.604 64.313 0.291 RESID 386 (S): H 8.386 8.386 7.954 0.432 RESID 387 (Q): HA 3.872 3.872 3.955 -0.083 RESID 387 (Q): C 178.290 178.290 177.960 0.330 RESID 387 (Q): CA 60.266 60.266 59.294 0.972 RESID 387 (Q): CB 28.349 28.349 28.699 -0.350 RESID 388 (E): N 116.821 116.821 118.263 -1.442 RESID 388 (E): HA 4.118 4.118 4.229 -0.111 RESID 388 (E): C 179.055 179.055 178.863 0.192 RESID 388 (E): CA 59.576 59.576 58.623 0.953 RESID 388 (E): CB 29.802 29.802 28.803 0.999 RESID 388 (E): H 8.851 8.851 8.707 0.144 RESID 389 (Q): N 116.070 116.070 117.217 -1.147 RESID 389 (Q): HA 4.336 4.336 4.305 0.031 RESID 389 (Q): C 177.801 177.801 177.791 0.010 RESID 389 (Q): CA 57.647 57.647 58.116 -0.469 RESID 389 (Q): CB 29.677 29.677 28.690 0.987 RESID 389 (Q): H 7.634 7.634 8.327 -0.693 RESID 390 (S): N 113.349 113.349 112.535 0.814 RESID 390 (S): HA 4.217 4.217 4.767 -0.550 RESID 390 (S): C 174.713 174.713 174.871 -0.158 RESID 390 (S): CA 59.242 59.242 59.673 -0.431 RESID 390 (S): CB 65.382 65.382 64.622 0.760 RESID 390 (S): H 8.232 8.232 8.040 0.192 RESID 391 (A): N 124.819 124.819 125.058 -0.239 RESID 391 (A): HA 3.716 3.716 3.777 -0.061 RESID 391 (A): C 180.395 180.395 179.101 1.294 RESID 391 (A): CA 55.690 55.690 55.294 0.396 RESID 391 (A): CB 18.320 18.320 18.053 0.267 RESID 391 (A): H 7.064 7.064 7.733 -0.669 RESID 392 (G): N 104.842 104.842 105.912 -1.070 RESID 392 (G): C 176.871 176.871 175.779 1.092 RESID 392 (G): CA 47.597 47.597 46.867 0.730 RESID 392 (G): H 8.290 8.290 8.622 -0.332 RESID 393 (W): N 122.918 122.918 120.305 2.613 RESID 393 (W): HA 4.754 4.754 4.759 -0.005 RESID 393 (W): C 179.303 179.303 177.795 1.508 RESID 393 (W): CA 59.469 59.469 57.308 2.161 RESID 393 (W): CB 30.214 30.214 28.469 1.745 RESID 393 (W): H 8.078 8.078 7.435 0.643 RESID 394 (K): N 123.722 123.722 121.215 2.507 RESID 394 (K): HA 3.394 3.394 3.288 0.106 RESID 394 (K): C 179.354 179.354 178.749 0.605 RESID 394 (K): CA 60.863 60.863 60.235 0.628 RESID 394 (K): CB 31.732 31.732 31.375 0.357 RESID 394 (K): H 7.719 7.719 7.666 0.053 RESID 395 (N): N 118.036 118.036 117.653 0.383 RESID 395 (N): HA 4.255 4.255 4.280 -0.025 RESID 395 (N): C 178.194 178.194 177.168 1.026 RESID 395 (N): CA 56.763 56.763 56.292 0.471 RESID 395 (N): CB 38.798 38.798 38.196 0.602 RESID 395 (N): H 7.679 7.679 8.193 -0.514 RESID 396 (S): N 117.816 117.816 117.178 0.638 RESID 396 (S): HA 4.119 4.119 4.013 0.106 RESID 396 (S): C 177.682 177.682 176.593 1.089 RESID 396 (S): CA 63.167 63.167 62.136 1.031 RESID 396 (S): CB 62.449 62.449 63.284 -0.835 RESID 396 (S): H 8.228 8.228 8.068 0.160 RESID 397 (I): N 125.811 125.811 122.416 3.395 RESID 397 (I): HA 3.253 3.253 3.852 -0.599 RESID 397 (I): C 176.616 176.616 177.773 -1.157 RESID 397 (I): CA 67.027 67.027 65.256 1.771 RESID 397 (I): CB 38.318 38.318 37.909 0.409 RESID 397 (I): H 8.036 8.036 8.276 -0.240 RESID 398 (R): N 118.284 118.284 119.052 -0.768 RESID 398 (R): HA 3.642 3.642 3.944 -0.302 RESID 398 (R): C 179.268 179.268 178.921 0.347 RESID 398 (R): CA 60.890 60.890 58.694 2.196 RESID 398 (R): CB 30.236 30.236 29.074 1.162 RESID 398 (R): H 7.799 7.799 8.528 -0.729 RESID 399 (H): N 118.053 118.053 119.010 -0.957 RESID 399 (H): HA 4.320 4.320 4.173 0.147 RESID 399 (H): C 177.716 177.716 177.869 -0.153 RESID 399 (H): CA 59.335 59.335 58.880 0.455 RESID 399 (H): CB 30.475 30.475 29.339 1.136 RESID 399 (H): H 8.589 8.589 8.178 0.411 RESID 400 (N): N 117.586 117.586 117.650 -0.064 RESID 400 (N): HA 4.237 4.237 4.534 -0.297 RESID 400 (N): C 177.187 177.187 178.067 -0.880 RESID 400 (N): CA 57.995 57.995 56.326 1.669 RESID 400 (N): CB 40.893 40.893 38.693 2.200 RESID 400 (N): H 7.942 7.942 7.622 0.320 RESID 401 (L): N 119.911 119.911 121.393 -1.482 RESID 401 (L): HA 3.774 3.774 3.969 -0.195 RESID 401 (L): C 176.779 176.779 179.653 -2.874 RESID 401 (L): CA 57.728 57.728 58.274 -0.546 RESID 401 (L): CB 40.896 40.896 41.588 -0.692 RESID 401 (L): H 7.932 7.932 8.464 -0.532 RESID 402 (S): N 109.619 109.619 114.005 -4.386 RESID 402 (S): HA 4.464 4.464 4.336 0.128 RESID 402 (S): C 175.363 175.363 175.613 -0.250 RESID 402 (S): CA 60.319 60.319 61.180 -0.861 RESID 402 (S): CB 64.724 64.724 63.391 1.333 RESID 402 (S): H 7.136 7.136 8.283 -1.147 RESID 403 (L): N 121.043 121.043 118.352 2.691 RESID 403 (L): HA 4.285 4.285 4.248 0.037 RESID 403 (L): C 177.566 177.566 176.465 1.101 RESID 403 (L): CA 56.110 56.110 54.975 1.135 RESID 403 (L): CB 43.809 43.809 42.540 1.269 RESID 403 (L): H 7.454 7.454 7.177 0.277 RESID 404 (H): HA 4.762 4.762 4.763 -0.001 RESID 404 (H): CB 30.214 30.214 31.694 -1.480 RESID 405 (S): HA 4.437 4.437 4.303 0.134 RESID 405 (S): C 174.325 174.325 174.431 -0.106 RESID 405 (S): CA 59.944 59.944 58.940 1.004 RESID 405 (S): CB 63.285 63.285 62.692 0.593 RESID 406 (R): N 119.643 119.643 119.289 0.354 RESID 406 (R): HA 3.985 3.985 4.584 -0.599 RESID 406 (R): C 175.091 175.091 175.259 -0.168 RESID 406 (R): CA 57.995 57.995 55.755 2.240 RESID 406 (R): CB 31.313 31.313 29.749 1.564 RESID 406 (R): H 7.695 7.695 8.333 -0.638 RESID 407 (F): N 117.424 117.424 115.397 2.027 RESID 407 (F): HA 5.638 5.638 5.491 0.147 RESID 407 (F): C 174.790 174.790 173.937 0.853 RESID 407 (F): CA 55.663 55.663 55.304 0.359 RESID 407 (F): CB 42.091 42.091 42.657 -0.566 RESID 407 (F): H 8.113 8.113 7.067 1.046 RESID 408 (M): N 120.470 120.470 121.802 -1.332 RESID 408 (M): HA 4.962 4.962 4.795 0.167 RESID 408 (M): CA 54.491 54.491 53.880 0.611 RESID 408 (M): CB 37.012 37.012 35.333 1.679 RESID 408 (M): H 9.525 9.525 9.477 0.048 RESID 409 (R): N 124.783 124.783 124.116 0.667 RESID 409 (R): HA 4.233 4.233 4.798 -0.565 RESID 409 (R): CA 54.491 54.491 55.473 -0.982 RESID 409 (R): CB 31.509 31.509 31.556 -0.047 RESID 409 (R): H 8.207 8.207 8.611 -0.404 RESID 410 (I): N 125.761 125.761 123.145 2.616 RESID 410 (I): HA 4.219 4.219 4.269 -0.050 RESID 410 (I): CA 59.994 59.994 60.125 -0.131 RESID 410 (I): CB 39.601 39.601 40.814 -1.213 RESID 410 (I): H 8.898 8.898 7.827 1.071 RESID 411 (Q): N 124.638 124.638 125.918 -1.280 RESID 411 (Q): HA 4.492 4.492 4.602 -0.110 RESID 411 (Q): C 175.363 175.363 175.346 0.017 RESID 411 (Q): CA 55.662 55.662 55.724 -0.062 RESID 411 (Q): CB 30.834 30.834 29.702 1.132 RESID 411 (Q): H 8.484 8.484 8.599 -0.115 RESID 412 (N): N 121.426 121.426 122.532 -1.106 RESID 412 (N): HA 4.715 4.715 4.521 0.194 RESID 412 (N): C 175.040 175.040 175.377 -0.337 RESID 412 (N): CA 53.359 53.359 54.303 -0.944 RESID 412 (N): CB 39.636 39.636 38.970 0.666 RESID 412 (N): H 8.490 8.490 8.631 -0.141 RESID 413 (E): N 121.627 121.627 117.488 4.139 RESID 413 (E): HA 4.312 4.312 4.419 -0.107 RESID 413 (E): C 176.948 176.948 175.380 1.568 RESID 413 (E): CA 57.164 57.164 57.022 0.142 RESID 413 (E): CB 30.355 30.355 30.311 0.044 RESID 413 (E): H 8.599 8.599 7.946 0.653 RESID 414 (G): N 109.886 109.886 108.116 1.770 RESID 414 (G): C 174.022 174.022 172.782 1.240 RESID 414 (G): CA 45.346 45.346 45.358 -0.012 RESID 414 (G): H 8.361 8.361 7.594 0.767 RESID 415 (A): N 123.964 123.964 121.703 2.261 RESID 415 (A): HA 4.305 4.305 4.611 -0.306 RESID 415 (A): C 178.680 178.680 178.231 0.449 RESID 415 (A): CA 53.090 53.090 52.597 0.492 RESID 415 (A): CB 19.278 19.278 19.168 0.110 RESID 415 (A): H 8.303 8.303 8.493 -0.190 RESID 416 (G): N 108.791 108.791 105.805 2.986 RESID 416 (G): C 174.696 174.696 174.440 0.256 RESID 416 (G): CA 45.989 45.989 44.251 1.738 RESID 416 (G): H 8.490 8.490 7.822 0.668 RESID 417 (K): N 119.953 119.953 118.227 1.726 RESID 417 (K): HA 4.348 4.348 4.051 0.297 RESID 417 (K): C 176.718 176.718 175.813 0.905 RESID 417 (K): CA 56.258 56.258 58.576 -2.318 RESID 417 (K): CB 33.049 33.049 31.299 1.750 RESID 417 (K): H 8.068 8.068 8.576 -0.508 RESID 418 (S): N 116.367 116.367 115.539 0.828 RESID 418 (S): HA 4.470 4.470 4.633 -0.163 RESID 418 (S): C 173.638 173.638 173.675 -0.037 RESID 418 (S): CA 58.544 58.544 57.474 1.070 RESID 418 (S): CB 64.604 64.604 64.017 0.587 RESID 418 (S): H 8.139 8.139 8.114 0.025 RESID 419 (S): N 116.861 116.861 117.726 -0.865 RESID 419 (S): HA 4.698 4.698 4.648 0.050 RESID 419 (S): C 174.344 174.344 173.938 0.406 RESID 419 (S): CA 58.456 58.456 58.811 -0.355 RESID 419 (S): CB 65.442 65.442 64.126 1.316 RESID 419 (S): H 8.096 8.096 8.515 -0.419 RESID 420 (W): N 121.956 121.956 119.186 2.770 RESID 420 (W): HA 4.731 4.731 5.126 -0.395 RESID 420 (W): C 175.034 175.034 174.073 0.961 RESID 420 (W): CA 57.007 57.007 55.600 1.407 RESID 420 (W): CB 32.803 32.803 32.090 0.713 RESID 420 (W): H 8.526 8.526 8.058 0.468 RESID 421 (W): HA 5.300 5.300 5.438 -0.138 RESID 421 (W): CA 57.081 57.081 56.060 1.021 RESID 421 (W): CB 31.509 31.509 32.448 -0.939 RESID 422 (V): N 112.446 112.446 115.780 -3.334 RESID 422 (V): HA 5.206 5.206 4.592 0.614 RESID 422 (V): C 176.095 176.095 174.763 1.332 RESID 422 (V): CA 59.302 59.302 59.146 0.156 RESID 422 (V): CB 37.335 37.335 35.435 1.900 RESID 422 (V): H 8.947 8.947 9.085 -0.138 RESID 423 (I): N 121.997 121.997 122.942 -0.945 RESID 423 (I): HA 4.552 4.552 4.575 -0.023 RESID 423 (I): C 175.733 175.733 176.482 -0.749 RESID 423 (I): CA 61.023 61.023 60.886 0.136 RESID 423 (I): CB 38.977 38.977 39.032 -0.055 RESID 423 (I): H 8.792 8.792 8.356 0.436 RESID 424 (N): N 126.653 126.653 127.621 -0.968 RESID 424 (N): HA 4.761 4.761 4.897 -0.136 RESID 424 (N): C 174.915 174.915 174.998 -0.083 RESID 424 (N): CA 50.931 50.931 51.263 -0.332 RESID 424 (N): CB 39.277 39.277 37.989 1.288 RESID 424 (N): H 8.744 8.744 8.438 0.306 RESID 425 (P): HA 4.363 4.363 4.369 -0.006 RESID 425 (P): C 176.912 176.912 177.223 -0.311 RESID 425 (P): CA 64.066 64.066 65.043 -0.977 RESID 425 (P): CB 32.750 32.750 31.806 0.944 RESID 426 (D): N 118.148 118.148 116.438 1.710 RESID 426 (D): HA 4.623 4.623 4.483 0.140 RESID 426 (D): C 175.814 175.814 177.023 -1.209 RESID 426 (D): CA 54.511 54.511 55.130 -0.619 RESID 426 (D): CB 41.552 41.552 40.754 0.798 RESID 426 (D): H 7.864 7.864 8.266 -0.402 RESID 427 (A): N 123.416 123.416 121.524 1.892 RESID 427 (A): HA 4.239 4.239 4.484 -0.245 RESID 427 (A): C 177.400 177.400 176.632 0.768 RESID 427 (A): CA 52.581 52.581 52.535 0.046 RESID 427 (A): CB 19.398 19.398 19.682 -0.284 RESID 427 (A): H 7.550 7.550 7.497 0.053 RESID 428 (K): N 121.997 121.997 120.188 1.809 RESID 428 (K): HA 4.580 4.580 4.737 -0.157 RESID 428 (K): C 174.607 174.607 174.459 0.148 RESID 428 (K): CA 54.491 54.491 52.492 1.999 RESID 428 (K): CB 32.803 32.803 31.941 0.862 RESID 428 (K): H 8.124 8.124 7.365 0.759 RESID 429 (P): HA 4.426 4.426 4.585 -0.159 RESID 429 (P): C 177.695 177.695 176.865 0.830 RESID 429 (P): CA 63.719 63.719 62.544 1.175 RESID 429 (P): CB 32.391 32.391 32.825 -0.434 RESID 430 (G): N 109.390 109.390 110.932 -1.542 RESID 430 (G): C 174.142 174.142 174.663 -0.521 RESID 430 (G): CA 45.426 45.426 45.574 -0.148 RESID 430 (G): H 8.477 8.477 8.574 -0.097 RESID 431 (R): N 120.364 120.364 120.644 -0.280 RESID 431 (R): HA 4.343 4.343 4.472 -0.129 RESID 431 (R): C 176.022 176.022 175.038 0.984 RESID 431 (R): CA 56.065 56.065 55.045 1.020 RESID 431 (R): CB 31.193 31.193 30.837 0.356 RESID 431 (R): H 8.153 8.153 7.762 0.391 RESID 432 (N): N 121.167 121.167 121.048 0.119 RESID 432 (N): HA 4.976 4.976 4.556 0.420 RESID 432 (N): CA 51.578 51.578 53.041 -1.463 RESID 432 (N): CB 39.277 39.277 37.596 1.681 RESID 432 (N): H 8.574 8.574 8.666 -0.092 RESID 433 (P): HA 4.426 4.426 4.626 -0.200 RESID 433 (P): C 177.031 177.031 176.794 0.237 RESID 433 (P): CA 63.692 63.692 62.427 1.265 RESID 433 (P): CB 32.391 32.391 32.320 0.071 RESID 434 (R): N 120.613 120.613 118.466 2.147 RESID 434 (R): HA 4.339 4.339 4.450 -0.111 RESID 434 (R): C 176.513 176.513 175.777 0.736 RESID 434 (R): CA 56.562 56.562 56.171 0.391 RESID 434 (R): CB 30.954 30.954 30.531 0.423 RESID 434 (R): H 8.327 8.327 8.524 -0.197 RESID 435 (R): N 122.190 122.190 121.004 1.186 RESID 435 (R): HA 4.344 4.344 4.080 0.264 RESID 435 (R): C 176.266 176.266 174.600 1.666 RESID 435 (R): CA 56.351 56.351 56.443 -0.092 RESID 435 (R): CB 31.119 31.119 29.310 1.809 RESID 435 (R): H 8.243 8.243 7.826 0.417 RESID 436 (Q): N 122.119 122.119 122.923 -0.804 RESID 436 (Q): HA 4.342 4.342 4.294 0.048 RESID 436 (Q): C 176.022 176.022 177.199 -1.177 RESID 436 (Q): CA 56.039 56.039 55.166 0.873 RESID 436 (Q): CB 29.816 29.816 30.149 -0.333 RESID 436 (Q): H 8.431 8.431 8.386 0.045 RESID 437 (R): N 122.860 122.860 123.624 -0.764 RESID 437 (R): HA 4.338 4.338 4.151 0.187 RESID 437 (R): C 176.402 176.402 175.418 0.984 RESID 437 (R): CA 56.629 56.629 57.822 -1.193 RESID 437 (R): CB 31.074 31.074 30.407 0.667 RESID 437 (R): H 8.480 8.480 8.691 -0.211 RESID 438 (S): N 117.240 117.240 112.428 4.812 RESID 438 (S): HA 4.467 4.467 4.589 -0.122 RESID 438 (S): C 174.389 174.389 172.792 1.597 RESID 438 (S): CA 58.522 58.522 57.006 1.516 RESID 438 (S): CB 64.364 64.364 65.127 -0.763 RESID 438 (S): H 8.390 8.390 7.679 0.711 RESID 439 (A): N 126.108 126.108 126.621 -0.513 RESID 439 (A): HA 4.399 4.399 4.590 -0.191 RESID 439 (A): C 177.887 177.887 176.800 1.087 RESID 439 (A): CA 52.984 52.984 51.462 1.522 RESID 439 (A): CB 19.757 19.757 19.398 0.359 RESID 439 (A): H 8.446 8.446 8.435 0.011 RESID 440 (T): N 112.958 112.958 119.246 -6.288 RESID 440 (T): HA 4.339 4.339 4.605 -0.266 RESID 440 (T): C 174.432 174.432 174.084 0.348 RESID 440 (T): CA 61.989 61.989 61.862 0.127 RESID 440 (T): CB 70.292 70.292 69.866 0.426 RESID 440 (T): H 8.090 8.090 8.413 -0.323 RESID 441 (L): N 124.863 124.863 122.903 1.960 RESID 441 (L): HA 4.397 4.397 4.842 -0.445 RESID 441 (L): C 176.342 176.342 176.588 -0.246 RESID 441 (L): CA 55.503 55.503 54.346 1.157 RESID 441 (L): CB 42.630 42.630 42.127 0.503 RESID 441 (L): H 8.232 8.232 8.522 -0.290 N HA C CA CB H RESID 344 (W): 8.330 0.154 -1.021 0.178 -1.216 2.143 RESID 345 (G): 4.286 ----- -0.393 -1.131 ----- 0.190 RESID 346 (A): -0.905 -0.530 1.492 1.316 0.204 0.106 RESID 347 (E): -1.716 -0.079 0.012 1.250 1.171 0.309 RESID 348 (S): -0.207 -0.078 0.048 -1.029 1.417 0.458 RESID 349 (Y): -5.577 -0.487 0.888 1.461 1.842 -0.400 RESID 350 (S): -2.275 -0.273 0.590 1.187 0.574 -0.361 RESID 351 (D): 0.121 -0.132 1.246 0.472 0.286 -0.216 RESID 352 (L): 1.404 -0.018 -0.893 0.661 1.582 0.010 RESID 353 (I): 0.019 -0.221 -0.163 0.674 0.488 -0.238 RESID 354 (A): -2.645 0.060 -0.058 0.535 -0.006 -0.038 RESID 355 (K): -0.279 -0.134 0.209 1.016 1.025 0.186 RESID 356 (A): 0.760 -0.901 1.161 0.484 -0.074 0.702 RESID 357 (L): -0.399 -0.047 0.286 1.206 0.637 0.166 RESID 358 (K): -1.775 0.098 -2.255 -1.131 0.586 -0.535 RESID 359 (S): 0.803 -0.090 -0.517 -0.346 0.518 -0.238 RESID 360 (T): -1.816 0.287 2.177 -1.051 4.165 -0.692 RESID 361 (F): -1.714 0.145 1.439 0.496 -0.377 1.059 RESID 362 (D): -2.313 -0.137 1.226 -2.455 -0.179 -0.084 RESID 363 (G): 2.302 ----- 0.218 1.187 ----- -0.463 RESID 364 (R): -4.336 1.286 1.685 -1.212 2.798 -0.670 RESID 365 (M): -2.057 0.476 2.392 2.441 3.576 0.475 RESID 366 (R): -0.375 0.223 1.583 -0.596 0.362 -0.005 RESID 367 (L): -0.403 -0.330 0.065 1.352 -0.174 0.432 RESID 368 (N): -3.876 -0.476 0.251 0.056 -0.301 -0.234 RESID 369 (E): -3.167 0.028 0.635 0.313 0.060 -0.534 RESID 370 (I): 3.382 0.132 0.588 0.750 0.528 -0.285 RESID 371 (Y): -0.406 0.145 -0.487 -2.490 -0.328 0.564 RESID 372 (N): -2.702 0.068 0.260 0.071 0.602 -0.102 RESID 373 (W): 1.063 -0.228 1.659 1.393 0.506 0.164 RESID 374 (F): 4.242 -0.325 -1.023 0.381 1.617 0.469 RESID 375 (A): -5.265 -0.512 0.077 0.110 0.676 -0.598 RESID 376 (S): -3.270 0.002 -0.744 -0.141 1.312 -0.268 RESID 377 (N): -2.936 -0.018 -0.911 0.470 0.811 -0.642 RESID 378 (V): -0.387 0.151 -0.243 -0.120 0.572 -0.249 RESID 379 (P): ----- -0.078 -0.682 1.010 0.341 ----- RESID 380 (Y): -1.298 -0.235 0.173 0.799 2.214 0.413 RESID 381 (F): -1.701 -0.418 -0.035 1.671 -0.867 -0.436 RESID 382 (G): -0.243 ----- 0.128 0.961 ----- -0.199 RESID 383 (N): 0.583 0.264 0.135 -0.144 0.302 0.089 RESID 384 (R): 3.251 -0.037 0.068 -0.630 0.312 -0.002 RESID 385 (T): -3.006 0.045 1.892 1.140 1.233 -0.236 RESID 386 (S): 1.287 ----- 0.063 1.089 0.291 0.432 RESID 387 (Q): ----- -0.083 0.330 0.972 -0.350 ----- RESID 388 (E): -1.442 -0.111 0.192 0.953 0.999 0.144 RESID 389 (Q): -1.147 0.031 0.010 -0.469 0.987 -0.693 RESID 390 (S): 0.814 -0.550 -0.158 -0.431 0.760 0.192 RESID 391 (A): -0.239 -0.061 1.294 0.396 0.267 -0.669 RESID 392 (G): -1.070 ----- 1.092 0.730 ----- -0.332 RESID 393 (W): 2.613 -0.005 1.508 2.161 1.745 0.643 RESID 394 (K): 2.507 0.106 0.605 0.628 0.357 0.053 RESID 395 (N): 0.383 -0.025 1.026 0.471 0.602 -0.514 RESID 396 (S): 0.638 0.106 1.089 1.031 -0.835 0.160 RESID 397 (I): 3.395 -0.599 -1.157 1.771 0.409 -0.240 RESID 398 (R): -0.768 -0.302 0.347 2.196 1.162 -0.729 RESID 399 (H): -0.957 0.147 -0.153 0.455 1.136 0.411 RESID 400 (N): -0.064 -0.297 -0.880 1.669 2.200 0.320 RESID 401 (L): -1.482 -0.195 -2.874 -0.546 -0.692 -0.532 RESID 402 (S): -4.386 0.128 -0.250 -0.861 1.333 -1.147 RESID 403 (L): 2.691 0.037 1.101 1.135 1.269 0.277 RESID 404 (H): ----- -0.001 ----- ----- -1.480 ----- RESID 405 (S): ----- 0.134 -0.106 1.004 0.593 ----- RESID 406 (R): 0.354 -0.599 -0.168 2.240 1.564 -0.638 RESID 407 (F): 2.027 0.147 0.853 0.359 -0.566 1.046 RESID 408 (M): -1.332 0.167 ----- 0.611 1.679 0.048 RESID 409 (R): 0.667 -0.565 ----- -0.982 -0.047 -0.404 RESID 410 (I): 2.616 -0.050 ----- -0.131 -1.213 1.071 RESID 411 (Q): -1.280 -0.110 0.017 -0.062 1.132 -0.115 RESID 412 (N): -1.106 0.194 -0.337 -0.944 0.666 -0.141 RESID 413 (E): 4.139 -0.107 1.568 0.142 0.044 0.653 RESID 414 (G): 1.770 ----- 1.240 -0.012 ----- 0.767 RESID 415 (A): 2.261 -0.306 0.449 0.492 0.110 -0.190 RESID 416 (G): 2.986 ----- 0.256 1.738 ----- 0.668 RESID 417 (K): 1.726 0.297 0.905 -2.318 1.750 -0.508 RESID 418 (S): 0.828 -0.163 -0.037 1.070 0.587 0.025 RESID 419 (S): -0.865 0.050 0.406 -0.355 1.316 -0.419 RESID 420 (W): 2.770 -0.395 0.961 1.407 0.713 0.468 RESID 421 (W): ----- -0.138 ----- 1.021 -0.939 ----- RESID 422 (V): -3.334 0.614 1.332 0.156 1.900 -0.138 RESID 423 (I): -0.945 -0.023 -0.749 0.136 -0.055 0.436 RESID 424 (N): -0.968 -0.136 -0.083 -0.332 1.288 0.306 RESID 425 (P): ----- -0.006 -0.311 -0.977 0.944 ----- RESID 426 (D): 1.710 0.140 -1.209 -0.619 0.798 -0.402 RESID 427 (A): 1.892 -0.245 0.768 0.046 -0.284 0.053 RESID 428 (K): 1.809 -0.157 0.148 1.999 0.862 0.759 RESID 429 (P): ----- -0.159 0.830 1.175 -0.434 ----- RESID 430 (G): -1.542 ----- -0.521 -0.148 ----- -0.097 RESID 431 (R): -0.280 -0.129 0.984 1.020 0.356 0.391 RESID 432 (N): 0.119 0.420 ----- -1.463 1.681 -0.092 RESID 433 (P): ----- -0.200 0.237 1.265 0.071 ----- RESID 434 (R): 2.147 -0.111 0.736 0.391 0.423 -0.197 RESID 435 (R): 1.186 0.264 1.666 -0.092 1.809 0.417 RESID 436 (Q): -0.804 0.048 -1.177 0.873 -0.333 0.045 RESID 437 (R): -0.764 0.187 0.984 -1.193 0.667 -0.211 RESID 438 (S): 4.812 -0.122 1.597 1.516 -0.763 0.711 RESID 439 (A): -0.513 -0.191 1.087 1.522 0.359 0.011 RESID 440 (T): -6.288 -0.266 0.348 0.127 0.426 -0.323 RESID 441 (L): 1.960 -0.445 -0.246 1.157 0.503 -0.290 DATA CS_STAT_INFO N RMS: 2.451 ppm Count: 90 Average Difference: 0.066 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 91 Average Difference: 0.063 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 93 Average Difference: -0.295 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 98 Average Difference: -0.395 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 92 Average Difference: -0.621 +/- 0.957 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 90 Average Difference: -0.019 +/- 0.508 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 4.104 -0.063 RESID 343 (P): C 174.172 174.172 176.311 -2.139 RESID 343 (P): CA 65.174 65.174 64.097 1.077 RESID 343 (P): CB 32.480 32.480 32.183 0.297 RESID 344 (W): N 122.425 122.425 116.913 5.512 RESID 344 (W): HA 4.372 4.372 4.060 0.312 RESID 344 (W): C 174.887 174.887 176.028 -1.141 RESID 344 (W): CA 56.991 56.991 57.603 -0.612 RESID 344 (W): CB 28.513 28.513 29.396 -0.883 RESID 344 (W): H 9.033 9.033 7.103 1.930 RESID 345 (G): N 111.841 111.841 107.437 4.404 RESID 345 (G): C 172.529 172.529 173.158 -0.629 RESID 345 (G): CA 44.033 44.033 45.027 -0.994 RESID 345 (G): H 6.908 6.908 7.204 -0.296 RESID 346 (A): N 121.121 121.121 122.055 -0.934 RESID 346 (A): HA 4.039 4.039 4.606 -0.567 RESID 346 (A): C 179.149 179.149 178.001 1.148 RESID 346 (A): CA 53.734 53.734 52.459 1.276 RESID 346 (A): CB 19.817 19.817 19.267 0.550 RESID 346 (A): H 8.381 8.381 8.267 0.114 RESID 347 (E): N 117.999 117.999 119.413 -1.414 RESID 347 (E): HA 4.317 4.317 4.409 -0.092 RESID 347 (E): C 176.616 176.616 176.125 0.491 RESID 347 (E): CA 58.317 58.317 56.516 1.801 RESID 347 (E): CB 31.133 31.133 30.249 0.884 RESID 347 (E): H 8.740 8.740 8.512 0.228 RESID 348 (S): N 118.274 118.274 114.967 3.307 RESID 348 (S): HA 4.779 4.779 5.205 -0.426 RESID 348 (S): C 175.933 175.933 175.961 -0.028 RESID 348 (S): CA 57.600 57.600 56.246 1.354 RESID 348 (S): CB 66.145 66.145 64.882 1.263 RESID 348 (S): H 9.103 9.103 8.459 0.644 RESID 349 (Y): N 118.026 118.026 123.620 -5.594 RESID 349 (Y): HA 4.141 4.141 4.573 -0.432 RESID 349 (Y): C 179.191 179.191 178.070 1.121 RESID 349 (Y): CA 65.365 65.365 62.980 2.385 RESID 349 (Y): CB 40.294 40.294 38.383 1.911 RESID 349 (Y): H 9.172 9.172 9.649 -0.477 RESID 350 (S): N 112.002 112.002 114.432 -2.430 RESID 350 (S): HA 3.925 3.925 4.304 -0.379 RESID 350 (S): C 177.172 177.172 176.398 0.774 RESID 350 (S): CA 63.141 63.141 62.617 0.524 RESID 350 (S): CB 62.908 62.908 62.579 0.329 RESID 350 (S): H 8.542 8.542 8.775 -0.233 RESID 351 (D): N 122.398 122.398 122.134 0.264 RESID 351 (D): HA 4.390 4.390 4.473 -0.083 RESID 351 (D): C 179.798 179.798 178.517 1.281 RESID 351 (D): CA 57.647 57.647 57.424 0.223 RESID 351 (D): CB 40.893 40.893 40.593 0.300 RESID 351 (D): H 8.115 8.115 8.323 -0.208 RESID 352 (L): N 121.671 121.671 119.916 1.755 RESID 352 (L): HA 3.855 3.855 3.834 0.021 RESID 352 (L): C 177.708 177.708 178.896 -1.188 RESID 352 (L): CA 57.995 57.995 57.236 0.759 RESID 352 (L): CB 43.408 43.408 41.644 1.764 RESID 352 (L): H 8.079 8.079 7.823 0.256 RESID 353 (I): N 119.449 119.449 119.932 -0.483 RESID 353 (I): HA 3.314 3.314 3.495 -0.181 RESID 353 (I): C 177.400 177.400 177.648 -0.248 RESID 353 (I): CA 66.196 66.196 65.743 0.453 RESID 353 (I): CB 38.139 38.139 37.537 0.602 RESID 353 (I): H 8.636 8.636 8.819 -0.183 RESID 354 (A): N 119.386 119.386 121.647 -2.261 RESID 354 (A): HA 4.019 4.019 4.065 -0.046 RESID 354 (A): C 179.081 179.081 179.390 -0.309 RESID 354 (A): CA 56.039 56.039 55.388 0.651 RESID 354 (A): CB 17.961 17.961 18.115 -0.154 RESID 354 (A): H 8.071 8.071 8.276 -0.205 RESID 355 (K): N 118.475 118.475 118.079 0.396 RESID 355 (K): HA 3.622 3.622 3.871 -0.249 RESID 355 (K): C 178.484 178.484 177.960 0.524 RESID 355 (K): CA 60.220 60.220 58.446 1.774 RESID 355 (K): CB 33.049 33.049 32.202 0.847 RESID 355 (K): H 7.467 7.467 7.259 0.208 RESID 356 (A): N 123.300 123.300 121.775 1.525 RESID 356 (A): HA 1.794 1.794 2.531 -0.737 RESID 356 (A): C 181.060 181.060 179.298 1.762 RESID 356 (A): CA 54.431 54.431 54.015 0.416 RESID 356 (A): CB 17.520 17.520 17.862 -0.342 RESID 356 (A): H 7.394 7.394 6.958 0.436 RESID 357 (L): N 119.048 119.048 119.774 -0.726 RESID 357 (L): HA 3.763 3.763 3.904 -0.141 RESID 357 (L): C 179.849 179.849 178.867 0.982 RESID 357 (L): CA 58.933 58.933 57.522 1.411 RESID 357 (L): CB 41.432 41.432 41.104 0.328 RESID 357 (L): H 8.157 8.157 8.258 -0.101 RESID 358 (K): N 117.047 117.047 118.562 -1.515 RESID 358 (K): HA 4.202 4.202 4.166 0.036 RESID 358 (K): C 177.102 177.102 179.158 -2.056 RESID 358 (K): CA 57.995 57.995 59.242 -1.247 RESID 358 (K): CB 32.451 32.451 31.427 1.024 RESID 358 (K): H 8.030 8.030 8.141 -0.111 RESID 359 (S): N 114.984 114.984 115.190 -0.206 RESID 359 (S): HA 4.404 4.404 4.409 -0.005 RESID 359 (S): C 174.525 174.525 175.052 -0.527 RESID 359 (S): CA 60.318 60.318 60.312 0.007 RESID 359 (S): CB 64.125 64.125 63.500 0.625 RESID 359 (S): H 7.677 7.677 7.793 -0.116 RESID 360 (T): N 112.795 112.795 115.006 -2.211 RESID 360 (T): HA 4.799 4.799 4.460 0.339 RESID 360 (T): C 175.953 175.953 173.843 2.110 RESID 360 (T): CA 60.587 60.587 61.629 -1.042 RESID 360 (T): CB 72.208 72.208 68.421 3.787 RESID 360 (T): H 7.314 7.314 7.654 -0.340 RESID 361 (F): N 121.665 121.665 123.036 -1.371 RESID 361 (F): HA 4.439 4.439 4.293 0.146 RESID 361 (F): C 176.895 176.895 175.141 1.754 RESID 361 (F): CA 60.533 60.533 59.959 0.574 RESID 361 (F): CB 38.977 38.977 39.435 -0.458 RESID 361 (F): H 8.885 8.885 7.728 1.157 RESID 362 (D): N 115.767 115.767 115.020 0.747 RESID 362 (D): HA 4.477 4.477 4.519 -0.042 RESID 362 (D): C 177.384 177.384 176.396 0.988 RESID 362 (D): CA 52.796 52.796 54.572 -1.776 RESID 362 (D): CB 40.833 40.833 41.036 -0.203 RESID 362 (D): H 8.132 8.132 8.182 -0.050 RESID 363 (G): N 110.670 110.670 108.798 1.872 RESID 363 (G): C 173.237 173.237 173.157 0.080 RESID 363 (G): CA 46.605 46.605 44.924 1.681 RESID 363 (G): H 7.823 7.823 8.095 -0.272 RESID 364 (R): N 114.890 114.890 119.040 -4.150 RESID 364 (R): HA 5.625 5.625 4.314 1.311 RESID 364 (R): C 175.916 175.916 174.207 1.709 RESID 364 (R): CA 53.868 53.868 55.047 -1.179 RESID 364 (R): CB 34.307 34.307 31.835 2.472 RESID 364 (R): H 7.269 7.269 7.823 -0.554 RESID 365 (M): N 118.995 118.995 120.390 -1.395 RESID 365 (M): HA 5.059 5.059 4.592 0.467 RESID 365 (M): C 176.445 176.445 174.189 2.256 RESID 365 (M): CA 56.977 56.977 54.374 2.603 RESID 365 (M): CB 40.577 40.577 36.727 3.849 RESID 365 (M): H 8.714 8.714 8.036 0.678 RESID 366 (R): N 121.877 121.877 121.400 0.477 RESID 366 (R): HA 4.769 4.769 4.426 0.343 RESID 366 (R): C 178.544 178.544 176.747 1.797 RESID 366 (R): CA 55.396 55.396 55.789 -0.393 RESID 366 (R): CB 31.672 31.672 31.277 0.395 RESID 366 (R): H 9.010 9.010 8.746 0.264 RESID 367 (L): N 123.889 123.889 124.408 -0.519 RESID 367 (L): HA 3.578 3.578 4.015 -0.437 RESID 367 (L): C 177.691 177.691 177.491 0.200 RESID 367 (L): CA 59.229 59.229 58.009 1.220 RESID 367 (L): CB 41.867 41.867 42.025 -0.158 RESID 367 (L): H 9.188 9.188 8.970 0.218 RESID 368 (N): N 112.003 112.003 116.237 -4.234 RESID 368 (N): HA 4.139 4.139 4.614 -0.475 RESID 368 (N): C 177.997 177.997 177.618 0.379 RESID 368 (N): CA 56.656 56.656 57.260 -0.604 RESID 368 (N): CB 38.019 38.019 38.013 0.006 RESID 368 (N): H 8.495 8.495 8.721 -0.226 RESID 369 (E): N 118.127 118.127 120.865 -2.738 RESID 369 (E): HA 4.217 4.217 4.197 0.020 RESID 369 (E): C 179.542 179.542 178.819 0.723 RESID 369 (E): CA 59.243 59.243 58.873 0.370 RESID 369 (E): CB 29.696 29.696 29.631 0.065 RESID 369 (E): H 7.138 7.138 7.554 -0.416 RESID 370 (I): N 124.298 124.298 121.057 3.241 RESID 370 (I): HA 3.856 3.856 3.774 0.082 RESID 370 (I): C 179.098 179.098 178.517 0.581 RESID 370 (I): CA 66.383 66.383 65.673 0.710 RESID 370 (I): CB 38.318 38.318 37.845 0.473 RESID 370 (I): H 7.828 7.828 8.220 -0.392 RESID 371 (Y): N 117.604 117.604 118.170 -0.566 RESID 371 (Y): HA 4.594 4.594 4.513 0.081 RESID 371 (Y): C 178.123 178.123 178.683 -0.560 RESID 371 (Y): CA 58.344 58.344 60.856 -2.513 RESID 371 (Y): CB 36.882 36.882 37.292 -0.410 RESID 371 (Y): H 7.977 7.977 7.613 0.364 RESID 372 (N): N 115.807 115.807 118.268 -2.461 RESID 372 (N): HA 4.621 4.621 4.584 0.037 RESID 372 (N): C 177.792 177.792 177.530 0.262 RESID 372 (N): CA 56.306 56.306 56.203 0.103 RESID 372 (N): CB 38.618 38.618 37.979 0.639 RESID 372 (N): H 8.144 8.144 8.104 0.040 RESID 373 (W): N 124.052 124.052 123.160 0.892 RESID 373 (W): HA 4.005 4.005 4.269 -0.264 RESID 373 (W): C 180.002 180.002 178.362 1.640 RESID 373 (W): CA 63.283 63.283 61.980 1.303 RESID 373 (W): CB 29.816 29.816 29.335 0.481 RESID 373 (W): H 8.656 8.656 8.339 0.317 RESID 374 (F): N 121.997 121.997 117.582 4.415 RESID 374 (F): HA 3.716 3.716 4.011 -0.295 RESID 374 (F): C 177.068 177.068 178.149 -1.081 RESID 374 (F): CA 62.874 62.874 62.343 0.531 RESID 374 (F): CB 40.175 40.175 38.377 1.798 RESID 374 (F): H 8.792 8.792 8.343 0.449 RESID 375 (A): N 116.174 116.174 121.675 -5.501 RESID 375 (A): HA 3.653 3.653 4.186 -0.533 RESID 375 (A): C 178.979 178.979 178.855 0.124 RESID 375 (A): CA 54.699 54.699 54.653 0.047 RESID 375 (A): CB 19.338 19.338 18.744 0.594 RESID 375 (A): H 7.781 7.781 8.379 -0.598 RESID 376 (S): N 109.577 109.577 112.350 -2.773 RESID 376 (S): HA 4.247 4.247 4.306 -0.059 RESID 376 (S): C 175.310 175.310 175.990 -0.680 RESID 376 (S): CA 60.568 60.568 60.437 0.132 RESID 376 (S): CB 64.694 64.694 63.444 1.250 RESID 376 (S): H 7.909 7.909 8.378 -0.469 RESID 377 (N): N 114.898 114.898 117.812 -2.914 RESID 377 (N): HA 4.476 4.476 4.538 -0.062 RESID 377 (N): C 174.184 174.184 174.936 -0.752 RESID 377 (N): CA 54.752 54.752 54.100 0.652 RESID 377 (N): CB 40.661 40.661 40.145 0.516 RESID 377 (N): H 7.405 7.405 8.096 -0.691 RESID 378 (V): N 121.731 121.731 122.291 -0.560 RESID 378 (V): HA 4.640 4.640 4.519 0.121 RESID 378 (V): C 174.265 174.265 174.643 -0.378 RESID 378 (V): CA 59.347 59.347 59.319 0.028 RESID 378 (V): CB 33.127 33.127 32.883 0.244 RESID 378 (V): H 7.633 7.633 7.881 -0.248 RESID 379 (P): HA 4.154 4.154 4.231 -0.077 RESID 379 (P): C 177.422 177.422 178.065 -0.643 RESID 379 (P): CA 66.261 66.261 65.255 1.006 RESID 379 (P): CB 32.322 32.322 32.004 0.318 RESID 380 (Y): N 116.348 116.348 118.173 -1.825 RESID 380 (Y): HA 3.864 3.864 4.087 -0.223 RESID 380 (Y): C 177.491 177.491 177.201 0.290 RESID 380 (Y): CA 62.069 62.069 61.154 0.915 RESID 380 (Y): CB 40.234 40.234 37.982 2.252 RESID 380 (Y): H 8.530 8.530 8.053 0.477 RESID 381 (F): N 115.378 115.378 117.180 -1.802 RESID 381 (F): HA 3.678 3.678 4.126 -0.448 RESID 381 (F): C 178.253 178.253 178.246 0.007 RESID 381 (F): CA 60.595 60.595 59.116 1.479 RESID 381 (F): CB 37.421 37.421 38.370 -0.949 RESID 381 (F): H 7.065 7.065 7.470 -0.405 RESID 382 (G): N 107.322 107.322 107.739 -0.417 RESID 382 (G): C 175.114 175.114 174.497 0.617 RESID 382 (G): CA 47.972 47.972 46.882 1.090 RESID 382 (G): H 8.176 8.176 8.382 -0.206 RESID 383 (N): N 116.030 116.030 116.811 -0.781 RESID 383 (N): HA 4.921 4.921 4.577 0.344 RESID 383 (N): C 175.370 175.370 175.643 -0.273 RESID 383 (N): CA 53.439 53.439 53.764 -0.325 RESID 383 (N): CB 39.695 39.695 39.129 0.566 RESID 383 (N): H 7.458 7.458 7.329 0.129 RESID 384 (R): N 123.074 123.074 120.985 2.089 RESID 384 (R): HA 4.751 4.751 4.753 -0.002 RESID 384 (R): C 176.031 176.031 175.601 0.430 RESID 384 (R): CA 55.074 55.074 55.568 -0.494 RESID 384 (R): CB 31.074 31.074 30.309 0.765 RESID 384 (R): H 7.876 7.876 7.941 -0.065 RESID 385 (T): N 108.028 108.028 111.398 -3.370 RESID 385 (T): HA 4.590 4.590 4.577 0.013 RESID 385 (T): C 176.794 176.794 174.726 2.068 RESID 385 (T): CA 62.846 62.846 61.404 1.442 RESID 385 (T): CB 70.771 70.771 69.595 1.176 RESID 385 (T): H 7.778 7.778 8.098 -0.320 RESID 386 (S): N 119.570 119.570 116.550 3.020 RESID 386 (S): C 175.890 175.890 176.333 -0.443 RESID 386 (S): CA 58.671 58.671 56.690 1.981 RESID 386 (S): CB 64.604 64.604 64.648 -0.044 RESID 386 (S): H 8.386 8.386 7.837 0.549 RESID 387 (Q): HA 3.872 3.872 3.959 -0.087 RESID 387 (Q): C 178.290 178.290 177.804 0.486 RESID 387 (Q): CA 60.266 60.266 59.469 0.797 RESID 387 (Q): CB 28.349 28.349 28.854 -0.505 RESID 388 (E): N 116.821 116.821 117.848 -1.027 RESID 388 (E): HA 4.118 4.118 4.136 -0.018 RESID 388 (E): C 179.055 179.055 178.503 0.552 RESID 388 (E): CA 59.576 59.576 58.252 1.324 RESID 388 (E): CB 29.802 29.802 29.256 0.546 RESID 388 (E): H 8.851 8.851 8.623 0.228 RESID 389 (Q): N 116.070 116.070 117.047 -0.977 RESID 389 (Q): HA 4.336 4.336 4.279 0.057 RESID 389 (Q): C 177.801 177.801 177.092 0.709 RESID 389 (Q): CA 57.647 57.647 57.815 -0.168 RESID 389 (Q): CB 29.677 29.677 29.323 0.354 RESID 389 (Q): H 7.634 7.634 8.112 -0.478 RESID 390 (S): N 113.349 113.349 112.279 1.070 RESID 390 (S): HA 4.217 4.217 4.749 -0.532 RESID 390 (S): C 174.713 174.713 175.383 -0.670 RESID 390 (S): CA 59.242 59.242 59.372 -0.130 RESID 390 (S): CB 65.382 65.382 64.479 0.903 RESID 390 (S): H 8.232 8.232 8.072 0.160 RESID 391 (A): N 124.819 124.819 124.796 0.023 RESID 391 (A): HA 3.716 3.716 3.814 -0.098 RESID 391 (A): C 180.395 180.395 179.242 1.153 RESID 391 (A): CA 55.690 55.690 55.049 0.641 RESID 391 (A): CB 18.320 18.320 18.045 0.275 RESID 391 (A): H 7.064 7.064 7.729 -0.665 RESID 392 (G): N 104.842 104.842 106.293 -1.451 RESID 392 (G): C 176.871 176.871 175.755 1.116 RESID 392 (G): CA 47.597 47.597 46.509 1.088 RESID 392 (G): H 8.290 8.290 8.642 -0.352 RESID 393 (W): N 122.918 122.918 120.473 2.445 RESID 393 (W): HA 4.754 4.754 4.586 0.168 RESID 393 (W): C 179.303 179.303 177.756 1.547 RESID 393 (W): CA 59.469 59.469 57.816 1.653 RESID 393 (W): CB 30.214 30.214 28.756 1.458 RESID 393 (W): H 8.078 8.078 7.444 0.634 RESID 394 (K): N 123.722 123.722 119.943 3.779 RESID 394 (K): HA 3.394 3.394 3.494 -0.100 RESID 394 (K): C 179.354 179.354 178.593 0.761 RESID 394 (K): CA 60.863 60.863 59.924 0.939 RESID 394 (K): CB 31.732 31.732 31.240 0.492 RESID 394 (K): H 7.719 7.719 7.732 -0.013 RESID 395 (N): N 118.036 118.036 118.554 -0.518 RESID 395 (N): HA 4.255 4.255 4.432 -0.177 RESID 395 (N): C 178.194 178.194 177.407 0.787 RESID 395 (N): CA 56.763 56.763 56.289 0.474 RESID 395 (N): CB 38.798 38.798 38.076 0.722 RESID 395 (N): H 7.679 7.679 7.789 -0.110 RESID 396 (S): N 117.816 117.816 116.875 0.941 RESID 396 (S): HA 4.119 4.119 4.243 -0.124 RESID 396 (S): C 177.682 177.682 176.635 1.047 RESID 396 (S): CA 63.167 63.167 61.685 1.482 RESID 396 (S): CB 62.449 62.449 63.401 -0.952 RESID 396 (S): H 8.228 8.228 7.714 0.514 RESID 397 (I): N 125.811 125.811 123.091 2.720 RESID 397 (I): HA 3.253 3.253 3.801 -0.548 RESID 397 (I): C 176.616 176.616 177.738 -1.122 RESID 397 (I): CA 67.027 67.027 65.668 1.359 RESID 397 (I): CB 38.318 38.318 37.862 0.456 RESID 397 (I): H 8.036 8.036 7.954 0.082 RESID 398 (R): N 118.284 118.284 118.929 -0.645 RESID 398 (R): HA 3.642 3.642 3.957 -0.315 RESID 398 (R): C 179.268 179.268 178.671 0.597 RESID 398 (R): CA 60.890 60.890 58.729 2.161 RESID 398 (R): CB 30.236 30.236 29.548 0.688 RESID 398 (R): H 7.799 7.799 8.234 -0.435 RESID 399 (H): N 118.053 118.053 118.604 -0.551 RESID 399 (H): HA 4.320 4.320 4.298 0.022 RESID 399 (H): C 177.716 177.716 178.021 -0.305 RESID 399 (H): CA 59.335 59.335 59.303 0.032 RESID 399 (H): CB 30.475 30.475 30.018 0.457 RESID 399 (H): H 8.589 8.589 8.265 0.324 RESID 400 (N): N 117.586 117.586 118.690 -1.104 RESID 400 (N): HA 4.237 4.237 4.384 -0.147 RESID 400 (N): C 177.187 177.187 177.381 -0.194 RESID 400 (N): CA 57.995 57.995 56.050 1.945 RESID 400 (N): CB 40.893 40.893 38.080 2.813 RESID 400 (N): H 7.942 7.942 8.525 -0.583 RESID 401 (L): N 119.911 119.911 118.082 1.829 RESID 401 (L): HA 3.774 3.774 4.034 -0.260 RESID 401 (L): C 176.779 176.779 177.469 -0.690 RESID 401 (L): CA 57.728 57.728 57.385 0.343 RESID 401 (L): CB 40.896 40.896 41.483 -0.587 RESID 401 (L): H 7.932 7.932 7.976 -0.044 RESID 402 (S): N 109.619 109.619 111.857 -2.238 RESID 402 (S): HA 4.464 4.464 4.390 0.074 RESID 402 (S): C 175.363 175.363 175.017 0.346 RESID 402 (S): CA 60.319 60.319 59.052 1.267 RESID 402 (S): CB 64.724 64.724 63.711 1.013 RESID 402 (S): H 7.136 7.136 7.489 -0.353 RESID 403 (L): N 121.043 121.043 120.568 0.475 RESID 403 (L): HA 4.285 4.285 4.211 0.074 RESID 403 (L): C 177.566 177.566 176.945 0.621 RESID 403 (L): CA 56.110 56.110 55.304 0.806 RESID 403 (L): CB 43.809 43.809 42.565 1.244 RESID 403 (L): H 7.454 7.454 7.315 0.139 RESID 404 (H): HA 4.762 4.762 4.551 0.211 RESID 404 (H): CB 30.214 30.214 30.034 0.180 RESID 405 (S): HA 4.437 4.437 4.380 0.057 RESID 405 (S): C 174.325 174.325 175.068 -0.743 RESID 405 (S): CA 59.944 59.944 59.890 0.054 RESID 405 (S): CB 63.285 63.285 63.004 0.281 RESID 406 (R): N 119.643 119.643 118.884 0.759 RESID 406 (R): HA 3.985 3.985 4.073 -0.088 RESID 406 (R): C 175.091 175.091 174.889 0.202 RESID 406 (R): CA 57.995 57.995 57.751 0.244 RESID 406 (R): CB 31.313 31.313 30.236 1.077 RESID 406 (R): H 7.695 7.695 8.150 -0.455 RESID 407 (F): N 117.424 117.424 116.723 0.701 RESID 407 (F): HA 5.638 5.638 5.263 0.375 RESID 407 (F): C 174.790 174.790 174.263 0.527 RESID 407 (F): CA 55.663 55.663 56.402 -0.739 RESID 407 (F): CB 42.091 42.091 42.276 -0.185 RESID 407 (F): H 8.113 8.113 7.342 0.771 RESID 408 (M): N 120.470 120.470 119.937 0.533 RESID 408 (M): HA 4.962 4.962 5.007 -0.045 RESID 408 (M): CA 54.491 54.491 53.809 0.682 RESID 408 (M): CB 37.012 37.012 36.788 0.223 RESID 408 (M): H 9.525 9.525 9.242 0.283 RESID 409 (R): N 124.783 124.783 122.833 1.950 RESID 409 (R): HA 4.233 4.233 4.670 -0.437 RESID 409 (R): CA 54.491 54.491 55.517 -1.026 RESID 409 (R): CB 31.509 31.509 31.510 -0.001 RESID 409 (R): H 8.207 8.207 8.586 -0.379 RESID 410 (I): N 125.761 125.761 123.038 2.723 RESID 410 (I): HA 4.219 4.219 4.265 -0.046 RESID 410 (I): CA 59.994 59.994 59.239 0.755 RESID 410 (I): CB 39.601 39.601 40.497 -0.896 RESID 410 (I): H 8.898 8.898 7.800 1.098 RESID 411 (Q): N 124.638 124.638 126.389 -1.751 RESID 411 (Q): HA 4.492 4.492 4.256 0.236 RESID 411 (Q): C 175.363 175.363 174.283 1.080 RESID 411 (Q): CA 55.662 55.662 55.649 0.013 RESID 411 (Q): CB 30.834 30.834 28.690 2.144 RESID 411 (Q): H 8.484 8.484 8.427 0.057 RESID 412 (N): N 121.426 121.426 123.344 -1.918 RESID 412 (N): HA 4.715 4.715 4.880 -0.165 RESID 412 (N): C 175.040 175.040 174.072 0.968 RESID 412 (N): CA 53.359 53.359 52.605 0.754 RESID 412 (N): CB 39.636 39.636 40.769 -1.133 RESID 412 (N): H 8.490 8.490 8.565 -0.075 RESID 413 (E): N 121.627 121.627 120.975 0.652 RESID 413 (E): HA 4.312 4.312 4.605 -0.293 RESID 413 (E): C 176.948 176.948 176.394 0.554 RESID 413 (E): CA 57.164 57.164 55.828 1.336 RESID 413 (E): CB 30.355 30.355 31.456 -1.101 RESID 413 (E): H 8.599 8.599 8.489 0.110 RESID 414 (G): N 109.886 109.886 107.739 2.147 RESID 414 (G): C 174.022 174.022 173.568 0.454 RESID 414 (G): CA 45.346 45.346 44.895 0.451 RESID 414 (G): H 8.361 8.361 8.750 -0.389 RESID 415 (A): N 123.964 123.964 123.552 0.412 RESID 415 (A): HA 4.305 4.305 4.693 -0.388 RESID 415 (A): C 178.680 178.680 177.202 1.478 RESID 415 (A): CA 53.090 53.090 50.579 2.511 RESID 415 (A): CB 19.278 19.278 20.579 -1.301 RESID 415 (A): H 8.303 8.303 7.870 0.433 RESID 416 (G): N 108.791 108.791 107.257 1.534 RESID 416 (G): C 174.696 174.696 175.079 -0.383 RESID 416 (G): CA 45.989 45.989 45.128 0.861 RESID 416 (G): H 8.490 8.490 8.697 -0.207 RESID 417 (K): N 119.953 119.953 124.944 -4.991 RESID 417 (K): HA 4.348 4.348 3.838 0.510 RESID 417 (K): C 176.718 176.718 176.664 0.054 RESID 417 (K): CA 56.258 56.258 58.330 -2.072 RESID 417 (K): CB 33.049 33.049 31.053 1.996 RESID 417 (K): H 8.068 8.068 8.169 -0.101 RESID 418 (S): N 116.367 116.367 115.102 1.265 RESID 418 (S): HA 4.470 4.470 4.180 0.290 RESID 418 (S): C 173.638 173.638 173.416 0.222 RESID 418 (S): CA 58.544 58.544 58.791 -0.247 RESID 418 (S): CB 64.604 64.604 62.099 2.505 RESID 418 (S): H 8.139 8.139 8.470 -0.331 RESID 419 (S): N 116.861 116.861 115.284 1.577 RESID 419 (S): HA 4.698 4.698 4.975 -0.277 RESID 419 (S): C 174.344 174.344 175.096 -0.752 RESID 419 (S): CA 58.456 58.456 59.247 -0.791 RESID 419 (S): CB 65.442 65.442 63.483 1.959 RESID 419 (S): H 8.096 8.096 7.987 0.109 RESID 420 (W): N 121.956 121.956 123.285 -1.329 RESID 420 (W): HA 4.731 4.731 5.091 -0.360 RESID 420 (W): C 175.034 175.034 174.108 0.926 RESID 420 (W): CA 57.007 57.007 55.338 1.669 RESID 420 (W): CB 32.803 32.803 31.403 1.400 RESID 420 (W): H 8.526 8.526 8.207 0.319 RESID 421 (W): HA 5.300 5.300 5.191 0.109 RESID 421 (W): CA 57.081 57.081 55.918 1.163 RESID 421 (W): CB 31.509 31.509 32.498 -0.990 RESID 422 (V): N 112.446 112.446 114.445 -1.999 RESID 422 (V): HA 5.206 5.206 4.387 0.819 RESID 422 (V): C 176.095 176.095 174.500 1.595 RESID 422 (V): CA 59.302 59.302 59.417 -0.115 RESID 422 (V): CB 37.335 37.335 35.707 1.628 RESID 422 (V): H 8.947 8.947 8.996 -0.049 RESID 423 (I): N 121.997 121.997 121.307 0.690 RESID 423 (I): HA 4.552 4.552 4.758 -0.206 RESID 423 (I): C 175.733 175.733 176.454 -0.721 RESID 423 (I): CA 61.023 61.023 61.524 -0.501 RESID 423 (I): CB 38.977 38.977 38.587 0.390 RESID 423 (I): H 8.792 8.792 8.472 0.320 RESID 424 (N): N 126.653 126.653 126.473 0.180 RESID 424 (N): HA 4.761 4.761 4.864 -0.103 RESID 424 (N): C 174.915 174.915 175.188 -0.273 RESID 424 (N): CA 50.931 50.931 52.082 -1.151 RESID 424 (N): CB 39.277 39.277 38.263 1.014 RESID 424 (N): H 8.744 8.744 8.578 0.166 RESID 425 (P): HA 4.363 4.363 4.307 0.056 RESID 425 (P): C 176.912 176.912 176.830 0.082 RESID 425 (P): CA 64.066 64.066 64.656 -0.590 RESID 425 (P): CB 32.750 32.750 31.892 0.858 RESID 426 (D): N 118.148 118.148 119.043 -0.895 RESID 426 (D): HA 4.623 4.623 4.551 0.072 RESID 426 (D): C 175.814 175.814 175.760 0.054 RESID 426 (D): CA 54.511 54.511 54.156 0.356 RESID 426 (D): CB 41.552 41.552 41.228 0.324 RESID 426 (D): H 7.864 7.864 8.190 -0.326 RESID 427 (A): N 123.416 123.416 122.538 0.878 RESID 427 (A): HA 4.239 4.239 4.547 -0.308 RESID 427 (A): C 177.400 177.400 175.558 1.842 RESID 427 (A): CA 52.581 52.581 52.112 0.469 RESID 427 (A): CB 19.398 19.398 19.787 -0.389 RESID 427 (A): H 7.550 7.550 7.512 0.038 RESID 428 (K): N 121.997 121.997 122.502 -0.505 RESID 428 (K): HA 4.580 4.580 4.693 -0.113 RESID 428 (K): C 174.607 174.607 175.460 -0.853 RESID 428 (K): CA 54.491 54.491 52.890 1.601 RESID 428 (K): CB 32.803 32.803 31.713 1.090 RESID 428 (K): H 8.124 8.124 8.052 0.072 RESID 429 (P): HA 4.426 4.426 4.626 -0.200 RESID 429 (P): C 177.695 177.695 178.014 -0.319 RESID 429 (P): CA 63.719 63.719 62.551 1.168 RESID 429 (P): CB 32.391 32.391 33.044 -0.653 RESID 430 (G): N 109.390 109.390 111.604 -2.214 RESID 430 (G): C 174.142 174.142 174.093 0.049 RESID 430 (G): CA 45.426 45.426 45.480 -0.054 RESID 430 (G): H 8.477 8.477 8.641 -0.164 RESID 431 (R): N 120.364 120.364 125.436 -5.072 RESID 431 (R): HA 4.343 4.343 4.478 -0.135 RESID 431 (R): C 176.022 176.022 175.307 0.715 RESID 431 (R): CA 56.065 56.065 55.419 0.646 RESID 431 (R): CB 31.193 31.193 31.117 0.076 RESID 431 (R): H 8.153 8.153 8.089 0.064 RESID 432 (N): N 121.167 121.167 121.525 -0.358 RESID 432 (N): HA 4.976 4.976 4.969 0.007 RESID 432 (N): CA 51.578 51.578 51.132 0.446 RESID 432 (N): CB 39.277 39.277 38.511 0.766 RESID 432 (N): H 8.574 8.574 8.556 0.018 RESID 433 (P): HA 4.426 4.426 4.515 -0.089 RESID 433 (P): C 177.031 177.031 176.981 0.050 RESID 433 (P): CA 63.692 63.692 63.620 0.072 RESID 433 (P): CB 32.391 32.391 31.747 0.644 RESID 434 (R): N 120.613 120.613 123.251 -2.638 RESID 434 (R): HA 4.339 4.339 4.202 0.137 RESID 434 (R): C 176.513 176.513 176.753 -0.240 RESID 434 (R): CA 56.562 56.562 57.107 -0.545 RESID 434 (R): CB 30.954 30.954 30.485 0.469 RESID 434 (R): H 8.327 8.327 8.564 -0.237 RESID 435 (R): N 122.190 122.190 120.848 1.342 RESID 435 (R): HA 4.344 4.344 4.507 -0.163 RESID 435 (R): C 176.266 176.266 176.139 0.127 RESID 435 (R): CA 56.351 56.351 54.938 1.413 RESID 435 (R): CB 31.119 31.119 31.144 -0.025 RESID 435 (R): H 8.243 8.243 7.806 0.437 RESID 436 (Q): N 122.119 122.119 126.737 -4.618 RESID 436 (Q): HA 4.342 4.342 4.052 0.290 RESID 436 (Q): C 176.022 176.022 177.133 -1.111 RESID 436 (Q): CA 56.039 56.039 58.078 -2.039 RESID 436 (Q): CB 29.816 29.816 29.044 0.772 RESID 436 (Q): H 8.431 8.431 8.774 -0.343 RESID 437 (R): N 122.860 122.860 116.985 5.875 RESID 437 (R): HA 4.338 4.338 4.036 0.302 RESID 437 (R): C 176.402 176.402 175.038 1.364 RESID 437 (R): CA 56.629 56.629 57.462 -0.833 RESID 437 (R): CB 31.074 31.074 29.149 1.925 RESID 437 (R): H 8.480 8.480 8.551 -0.071 RESID 438 (S): N 117.240 117.240 114.282 2.958 RESID 438 (S): HA 4.467 4.467 4.202 0.265 RESID 438 (S): C 174.389 174.389 174.184 0.205 RESID 438 (S): CA 58.522 58.522 59.127 -0.605 RESID 438 (S): CB 64.364 64.364 62.317 2.047 RESID 438 (S): H 8.390 8.390 8.058 0.332 RESID 439 (A): N 126.108 126.108 129.527 -3.419 RESID 439 (A): HA 4.399 4.399 4.319 0.080 RESID 439 (A): C 177.887 177.887 177.019 0.868 RESID 439 (A): CA 52.984 52.984 52.098 0.886 RESID 439 (A): CB 19.757 19.757 18.116 1.641 RESID 439 (A): H 8.446 8.446 8.483 -0.037 RESID 440 (T): N 112.958 112.958 115.602 -2.644 RESID 440 (T): HA 4.339 4.339 4.666 -0.327 RESID 440 (T): C 174.432 174.432 173.733 0.699 RESID 440 (T): CA 61.989 61.989 61.763 0.226 RESID 440 (T): CB 70.292 70.292 69.263 1.029 RESID 440 (T): H 8.090 8.090 7.925 0.165 RESID 441 (L): N 124.863 124.863 125.279 -0.416 RESID 441 (L): HA 4.397 4.397 4.750 -0.353 RESID 441 (L): C 176.342 176.342 176.670 -0.328 RESID 441 (L): CA 55.503 55.503 53.852 1.651 RESID 441 (L): CB 42.630 42.630 42.218 0.412 RESID 441 (L): H 8.232 8.232 8.006 0.226 N HA C CA CB H RESID 344 (W): 5.512 0.312 -1.141 -0.612 -0.883 1.930 RESID 345 (G): 4.404 ----- -0.629 -0.994 ----- -0.296 RESID 346 (A): -0.934 -0.567 1.148 1.276 0.550 0.114 RESID 347 (E): -1.414 -0.092 0.491 1.801 0.884 0.228 RESID 348 (S): 3.307 -0.426 -0.028 1.354 1.263 0.644 RESID 349 (Y): -5.594 -0.432 1.121 2.385 1.911 -0.477 RESID 350 (S): -2.430 -0.379 0.774 0.524 0.329 -0.233 RESID 351 (D): 0.264 -0.083 1.281 0.223 0.300 -0.208 RESID 352 (L): 1.755 0.021 -1.188 0.759 1.764 0.256 RESID 353 (I): -0.483 -0.181 -0.248 0.453 0.602 -0.183 RESID 354 (A): -2.261 -0.046 -0.309 0.651 -0.154 -0.205 RESID 355 (K): 0.396 -0.249 0.524 1.774 0.847 0.208 RESID 356 (A): 1.525 -0.737 1.762 0.416 -0.342 0.436 RESID 357 (L): -0.726 -0.141 0.982 1.411 0.328 -0.101 RESID 358 (K): -1.515 0.036 -2.056 -1.247 1.024 -0.111 RESID 359 (S): -0.206 -0.005 -0.527 0.007 0.625 -0.116 RESID 360 (T): -2.211 0.339 2.110 -1.042 3.787 -0.340 RESID 361 (F): -1.371 0.146 1.754 0.574 -0.458 1.157 RESID 362 (D): 0.747 -0.042 0.988 -1.776 -0.203 -0.050 RESID 363 (G): 1.872 ----- 0.080 1.681 ----- -0.272 RESID 364 (R): -4.150 1.311 1.709 -1.179 2.472 -0.554 RESID 365 (M): -1.395 0.467 2.256 2.603 3.849 0.678 RESID 366 (R): 0.477 0.343 1.797 -0.393 0.395 0.264 RESID 367 (L): -0.519 -0.437 0.200 1.220 -0.158 0.218 RESID 368 (N): -4.234 -0.475 0.379 -0.604 0.006 -0.226 RESID 369 (E): -2.738 0.020 0.723 0.370 0.065 -0.416 RESID 370 (I): 3.241 0.082 0.581 0.710 0.473 -0.392 RESID 371 (Y): -0.566 0.081 -0.560 -2.513 -0.410 0.364 RESID 372 (N): -2.461 0.037 0.262 0.103 0.639 0.040 RESID 373 (W): 0.892 -0.264 1.640 1.303 0.481 0.317 RESID 374 (F): 4.415 -0.295 -1.081 0.531 1.798 0.449 RESID 375 (A): -5.501 -0.533 0.124 0.047 0.594 -0.598 RESID 376 (S): -2.773 -0.059 -0.680 0.132 1.250 -0.469 RESID 377 (N): -2.914 -0.062 -0.752 0.652 0.516 -0.691 RESID 378 (V): -0.560 0.121 -0.378 0.028 0.244 -0.248 RESID 379 (P): ----- -0.077 -0.643 1.006 0.318 ----- RESID 380 (Y): -1.825 -0.223 0.290 0.915 2.252 0.477 RESID 381 (F): -1.802 -0.448 0.007 1.479 -0.949 -0.405 RESID 382 (G): -0.417 ----- 0.617 1.090 ----- -0.206 RESID 383 (N): -0.781 0.344 -0.273 -0.325 0.566 0.129 RESID 384 (R): 2.089 -0.002 0.430 -0.494 0.765 -0.065 RESID 385 (T): -3.370 0.013 2.068 1.442 1.176 -0.320 RESID 386 (S): 3.020 ----- -0.443 1.981 -0.044 0.549 RESID 387 (Q): ----- -0.087 0.486 0.797 -0.505 ----- RESID 388 (E): -1.027 -0.018 0.552 1.324 0.546 0.228 RESID 389 (Q): -0.977 0.057 0.709 -0.168 0.354 -0.478 RESID 390 (S): 1.070 -0.532 -0.670 -0.130 0.903 0.160 RESID 391 (A): 0.023 -0.098 1.153 0.641 0.275 -0.665 RESID 392 (G): -1.451 ----- 1.116 1.088 ----- -0.352 RESID 393 (W): 2.445 0.168 1.547 1.653 1.458 0.634 RESID 394 (K): 3.779 -0.100 0.761 0.939 0.492 -0.013 RESID 395 (N): -0.518 -0.177 0.787 0.474 0.722 -0.110 RESID 396 (S): 0.941 -0.124 1.047 1.482 -0.952 0.514 RESID 397 (I): 2.720 -0.548 -1.122 1.359 0.456 0.082 RESID 398 (R): -0.645 -0.315 0.597 2.161 0.688 -0.435 RESID 399 (H): -0.551 0.022 -0.305 0.032 0.457 0.324 RESID 400 (N): -1.104 -0.147 -0.194 1.945 2.813 -0.583 RESID 401 (L): 1.829 -0.260 -0.690 0.343 -0.587 -0.044 RESID 402 (S): -2.238 0.074 0.346 1.267 1.013 -0.353 RESID 403 (L): 0.475 0.074 0.621 0.806 1.244 0.139 RESID 404 (H): ----- 0.211 ----- ----- 0.180 ----- RESID 405 (S): ----- 0.057 -0.743 0.054 0.281 ----- RESID 406 (R): 0.759 -0.088 0.202 0.244 1.077 -0.455 RESID 407 (F): 0.701 0.375 0.527 -0.739 -0.185 0.771 RESID 408 (M): 0.533 -0.045 ----- 0.682 0.223 0.283 RESID 409 (R): 1.950 -0.437 ----- -1.026 -0.001 -0.379 RESID 410 (I): 2.723 -0.046 ----- 0.755 -0.896 1.098 RESID 411 (Q): -1.751 0.236 1.080 0.013 2.144 0.057 RESID 412 (N): -1.918 -0.165 0.968 0.754 -1.133 -0.075 RESID 413 (E): 0.652 -0.293 0.554 1.336 -1.101 0.110 RESID 414 (G): 2.147 ----- 0.454 0.451 ----- -0.389 RESID 415 (A): 0.412 -0.388 1.478 2.511 -1.301 0.433 RESID 416 (G): 1.534 ----- -0.383 0.861 ----- -0.207 RESID 417 (K): -4.991 0.510 0.054 -2.072 1.996 -0.101 RESID 418 (S): 1.265 0.290 0.222 -0.247 2.505 -0.331 RESID 419 (S): 1.577 -0.277 -0.752 -0.791 1.959 0.109 RESID 420 (W): -1.329 -0.360 0.926 1.669 1.400 0.319 RESID 421 (W): ----- 0.109 ----- 1.163 -0.990 ----- RESID 422 (V): -1.999 0.819 1.595 -0.115 1.628 -0.049 RESID 423 (I): 0.690 -0.206 -0.721 -0.501 0.390 0.320 RESID 424 (N): 0.180 -0.103 -0.273 -1.151 1.014 0.166 RESID 425 (P): ----- 0.056 0.082 -0.590 0.858 ----- RESID 426 (D): -0.895 0.072 0.054 0.356 0.324 -0.326 RESID 427 (A): 0.878 -0.308 1.842 0.469 -0.389 0.038 RESID 428 (K): -0.505 -0.113 -0.853 1.601 1.090 0.072 RESID 429 (P): ----- -0.200 -0.319 1.168 -0.653 ----- RESID 430 (G): -2.214 ----- 0.049 -0.054 ----- -0.164 RESID 431 (R): -5.072 -0.135 0.715 0.646 0.076 0.064 RESID 432 (N): -0.358 0.007 ----- 0.446 0.766 0.018 RESID 433 (P): ----- -0.089 0.050 0.072 0.644 ----- RESID 434 (R): -2.638 0.137 -0.240 -0.545 0.469 -0.237 RESID 435 (R): 1.342 -0.163 0.127 1.413 -0.025 0.437 RESID 436 (Q): -4.618 0.290 -1.111 -2.039 0.772 -0.343 RESID 437 (R): 5.875 0.302 1.364 -0.833 1.925 -0.071 RESID 438 (S): 2.958 0.265 0.205 -0.605 2.047 0.332 RESID 439 (A): -3.419 0.080 0.868 0.886 1.641 -0.037 RESID 440 (T): -2.644 -0.327 0.699 0.226 1.029 0.165 RESID 441 (L): -0.416 -0.353 -0.328 1.651 0.412 0.226 DATA CS_STAT_INFO N RMS: 2.400 ppm Count: 90 Average Difference: 0.278 +/- 2.397 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 91 Average Difference: 0.054 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 93 Average Difference: -0.303 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 98 Average Difference: -0.458 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 92 Average Difference: -0.634 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 90 Average Difference: -0.024 +/- 0.427 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 4.034 0.007 RESID 343 (P): C 174.172 174.172 176.180 -2.008 RESID 343 (P): CA 65.174 65.174 64.050 1.124 RESID 343 (P): CB 32.480 32.480 32.139 0.341 RESID 344 (W): N 122.425 122.425 116.375 6.050 RESID 344 (W): HA 4.372 4.372 4.307 0.065 RESID 344 (W): C 174.887 174.887 176.313 -1.426 RESID 344 (W): CA 56.991 56.991 57.533 -0.542 RESID 344 (W): CB 28.513 28.513 29.513 -1.000 RESID 344 (W): H 9.033 9.033 7.027 2.006 RESID 345 (G): N 111.841 111.841 107.618 4.223 RESID 345 (G): C 172.529 172.529 173.200 -0.671 RESID 345 (G): CA 44.033 44.033 45.036 -1.003 RESID 345 (G): H 6.908 6.908 7.256 -0.348 RESID 346 (A): N 121.121 121.121 122.262 -1.141 RESID 346 (A): HA 4.039 4.039 4.606 -0.567 RESID 346 (A): C 179.149 179.149 177.925 1.224 RESID 346 (A): CA 53.734 53.734 52.374 1.360 RESID 346 (A): CB 19.817 19.817 19.237 0.580 RESID 346 (A): H 8.381 8.381 8.272 0.109 RESID 347 (E): N 117.999 117.999 119.060 -1.061 RESID 347 (E): HA 4.317 4.317 4.477 -0.160 RESID 347 (E): C 176.616 176.616 176.375 0.241 RESID 347 (E): CA 58.317 58.317 56.546 1.771 RESID 347 (E): CB 31.133 31.133 30.307 0.826 RESID 347 (E): H 8.740 8.740 8.385 0.355 RESID 348 (S): N 118.274 118.274 114.538 3.736 RESID 348 (S): HA 4.779 4.779 5.239 -0.460 RESID 348 (S): C 175.933 175.933 176.032 -0.099 RESID 348 (S): CA 57.600 57.600 56.182 1.418 RESID 348 (S): CB 66.145 66.145 65.053 1.092 RESID 348 (S): H 9.103 9.103 8.319 0.784 RESID 349 (Y): N 118.026 118.026 123.032 -5.006 RESID 349 (Y): HA 4.141 4.141 4.553 -0.412 RESID 349 (Y): C 179.191 179.191 178.099 1.092 RESID 349 (Y): CA 65.365 65.365 62.954 2.411 RESID 349 (Y): CB 40.294 40.294 38.443 1.851 RESID 349 (Y): H 9.172 9.172 9.602 -0.430 RESID 350 (S): N 112.002 112.002 115.021 -3.019 RESID 350 (S): HA 3.925 3.925 4.200 -0.275 RESID 350 (S): C 177.172 177.172 176.289 0.883 RESID 350 (S): CA 63.141 63.141 62.392 0.749 RESID 350 (S): CB 62.908 62.908 62.360 0.548 RESID 350 (S): H 8.542 8.542 8.882 -0.340 RESID 351 (D): N 122.398 122.398 122.541 -0.143 RESID 351 (D): HA 4.390 4.390 4.408 -0.018 RESID 351 (D): C 179.798 179.798 178.290 1.508 RESID 351 (D): CA 57.647 57.647 57.749 -0.102 RESID 351 (D): CB 40.893 40.893 40.526 0.367 RESID 351 (D): H 8.115 8.115 8.294 -0.179 RESID 352 (L): N 121.671 121.671 119.716 1.955 RESID 352 (L): HA 3.855 3.855 3.814 0.041 RESID 352 (L): C 177.708 177.708 178.649 -0.941 RESID 352 (L): CA 57.995 57.995 57.392 0.603 RESID 352 (L): CB 43.408 43.408 41.668 1.740 RESID 352 (L): H 8.079 8.079 7.636 0.443 RESID 353 (I): N 119.449 119.449 119.759 -0.310 RESID 353 (I): HA 3.314 3.314 3.609 -0.295 RESID 353 (I): C 177.400 177.400 177.672 -0.272 RESID 353 (I): CA 66.196 66.196 65.709 0.487 RESID 353 (I): CB 38.139 38.139 37.639 0.500 RESID 353 (I): H 8.636 8.636 8.753 -0.117 RESID 354 (A): N 119.386 119.386 122.000 -2.614 RESID 354 (A): HA 4.019 4.019 3.987 0.032 RESID 354 (A): C 179.081 179.081 179.202 -0.121 RESID 354 (A): CA 56.039 56.039 55.433 0.606 RESID 354 (A): CB 17.961 17.961 18.053 -0.092 RESID 354 (A): H 8.071 8.071 8.209 -0.138 RESID 355 (K): N 118.475 118.475 118.517 -0.042 RESID 355 (K): HA 3.622 3.622 3.731 -0.109 RESID 355 (K): C 178.484 178.484 178.457 0.027 RESID 355 (K): CA 60.220 60.220 58.728 1.492 RESID 355 (K): CB 33.049 33.049 32.104 0.945 RESID 355 (K): H 7.467 7.467 7.410 0.057 RESID 356 (A): N 123.300 123.300 121.819 1.481 RESID 356 (A): HA 1.794 1.794 2.461 -0.667 RESID 356 (A): C 181.060 181.060 178.981 2.079 RESID 356 (A): CA 54.431 54.431 54.035 0.396 RESID 356 (A): CB 17.520 17.520 17.782 -0.262 RESID 356 (A): H 7.394 7.394 6.890 0.504 RESID 357 (L): N 119.048 119.048 119.234 -0.186 RESID 357 (L): HA 3.763 3.763 3.845 -0.082 RESID 357 (L): C 179.849 179.849 179.708 0.141 RESID 357 (L): CA 58.933 58.933 57.663 1.270 RESID 357 (L): CB 41.432 41.432 40.666 0.766 RESID 357 (L): H 8.157 8.157 7.997 0.160 RESID 358 (K): N 117.047 117.047 117.887 -0.840 RESID 358 (K): HA 4.202 4.202 3.989 0.213 RESID 358 (K): C 177.102 177.102 179.367 -2.265 RESID 358 (K): CA 57.995 57.995 59.184 -1.189 RESID 358 (K): CB 32.451 32.451 31.939 0.511 RESID 358 (K): H 8.030 8.030 8.445 -0.415 RESID 359 (S): N 114.984 114.984 113.918 1.066 RESID 359 (S): HA 4.404 4.404 4.424 -0.020 RESID 359 (S): C 174.525 174.525 175.391 -0.866 RESID 359 (S): CA 60.318 60.318 60.863 -0.545 RESID 359 (S): CB 64.125 64.125 63.570 0.555 RESID 359 (S): H 7.677 7.677 7.895 -0.218 RESID 360 (T): N 112.795 112.795 116.449 -3.654 RESID 360 (T): HA 4.799 4.799 4.616 0.183 RESID 360 (T): C 175.953 175.953 173.505 2.448 RESID 360 (T): CA 60.587 60.587 61.390 -0.803 RESID 360 (T): CB 72.208 72.208 68.634 3.574 RESID 360 (T): H 7.314 7.314 7.813 -0.499 RESID 361 (F): N 121.665 121.665 123.330 -1.665 RESID 361 (F): HA 4.439 4.439 4.216 0.223 RESID 361 (F): C 176.895 176.895 175.557 1.338 RESID 361 (F): CA 60.533 60.533 60.168 0.365 RESID 361 (F): CB 38.977 38.977 39.383 -0.406 RESID 361 (F): H 8.885 8.885 7.808 1.077 RESID 362 (D): N 115.767 115.767 116.149 -0.382 RESID 362 (D): HA 4.477 4.477 4.549 -0.072 RESID 362 (D): C 177.384 177.384 175.992 1.392 RESID 362 (D): CA 52.796 52.796 54.516 -1.720 RESID 362 (D): CB 40.833 40.833 40.828 0.005 RESID 362 (D): H 8.132 8.132 8.103 0.029 RESID 363 (G): N 110.670 110.670 109.896 0.774 RESID 363 (G): C 173.237 173.237 173.228 0.009 RESID 363 (G): CA 46.605 46.605 45.332 1.273 RESID 363 (G): H 7.823 7.823 8.309 -0.486 RESID 364 (R): N 114.890 114.890 119.351 -4.461 RESID 364 (R): HA 5.625 5.625 4.402 1.223 RESID 364 (R): C 175.916 175.916 174.368 1.548 RESID 364 (R): CA 53.868 53.868 55.098 -1.230 RESID 364 (R): CB 34.307 34.307 31.711 2.596 RESID 364 (R): H 7.269 7.269 8.066 -0.797 RESID 365 (M): N 118.995 118.995 120.684 -1.689 RESID 365 (M): HA 5.059 5.059 4.612 0.447 RESID 365 (M): C 176.445 176.445 174.353 2.092 RESID 365 (M): CA 56.977 56.977 54.466 2.511 RESID 365 (M): CB 40.577 40.577 36.565 4.012 RESID 365 (M): H 8.714 8.714 8.344 0.370 RESID 366 (R): N 121.877 121.877 123.755 -1.878 RESID 366 (R): HA 4.769 4.769 4.575 0.194 RESID 366 (R): C 178.544 178.544 177.436 1.108 RESID 366 (R): CA 55.396 55.396 54.786 0.610 RESID 366 (R): CB 31.672 31.672 30.428 1.244 RESID 366 (R): H 9.010 9.010 8.708 0.302 RESID 367 (L): N 123.889 123.889 124.528 -0.639 RESID 367 (L): HA 3.578 3.578 3.906 -0.328 RESID 367 (L): C 177.691 177.691 177.578 0.113 RESID 367 (L): CA 59.229 59.229 57.561 1.668 RESID 367 (L): CB 41.867 41.867 42.027 -0.160 RESID 367 (L): H 9.188 9.188 8.215 0.973 RESID 368 (N): N 112.003 112.003 115.793 -3.790 RESID 368 (N): HA 4.139 4.139 4.626 -0.487 RESID 368 (N): C 177.997 177.997 177.512 0.485 RESID 368 (N): CA 56.656 56.656 56.881 -0.225 RESID 368 (N): CB 38.019 38.019 37.968 0.051 RESID 368 (N): H 8.495 8.495 8.634 -0.139 RESID 369 (E): N 118.127 118.127 120.752 -2.625 RESID 369 (E): HA 4.217 4.217 4.153 0.064 RESID 369 (E): C 179.542 179.542 178.747 0.795 RESID 369 (E): CA 59.243 59.243 58.774 0.469 RESID 369 (E): CB 29.696 29.696 29.252 0.444 RESID 369 (E): H 7.138 7.138 7.630 -0.492 RESID 370 (I): N 124.298 124.298 120.342 3.956 RESID 370 (I): HA 3.856 3.856 3.739 0.117 RESID 370 (I): C 179.098 179.098 178.529 0.569 RESID 370 (I): CA 66.383 66.383 65.663 0.720 RESID 370 (I): CB 38.318 38.318 37.749 0.569 RESID 370 (I): H 7.828 7.828 7.748 0.080 RESID 371 (Y): N 117.604 117.604 117.835 -0.231 RESID 371 (Y): HA 4.594 4.594 4.417 0.177 RESID 371 (Y): C 178.123 178.123 178.718 -0.595 RESID 371 (Y): CA 58.344 58.344 60.912 -2.568 RESID 371 (Y): CB 36.882 36.882 37.296 -0.414 RESID 371 (Y): H 7.977 7.977 7.471 0.506 RESID 372 (N): N 115.807 115.807 118.363 -2.556 RESID 372 (N): HA 4.621 4.621 4.642 -0.021 RESID 372 (N): C 177.792 177.792 177.604 0.188 RESID 372 (N): CA 56.306 56.306 56.042 0.264 RESID 372 (N): CB 38.618 38.618 38.025 0.593 RESID 372 (N): H 8.144 8.144 8.060 0.084 RESID 373 (W): N 124.052 124.052 123.785 0.267 RESID 373 (W): HA 4.005 4.005 4.293 -0.288 RESID 373 (W): C 180.002 180.002 178.124 1.878 RESID 373 (W): CA 63.283 63.283 62.248 1.035 RESID 373 (W): CB 29.816 29.816 29.331 0.485 RESID 373 (W): H 8.656 8.656 8.521 0.135 RESID 374 (F): N 121.997 121.997 117.830 4.167 RESID 374 (F): HA 3.716 3.716 3.967 -0.251 RESID 374 (F): C 177.068 177.068 178.197 -1.129 RESID 374 (F): CA 62.874 62.874 62.277 0.597 RESID 374 (F): CB 40.175 40.175 38.267 1.908 RESID 374 (F): H 8.792 8.792 8.364 0.428 RESID 375 (A): N 116.174 116.174 121.535 -5.361 RESID 375 (A): HA 3.653 3.653 4.178 -0.525 RESID 375 (A): C 178.979 178.979 178.965 0.014 RESID 375 (A): CA 54.699 54.699 54.774 -0.075 RESID 375 (A): CB 19.338 19.338 18.689 0.649 RESID 375 (A): H 7.781 7.781 8.110 -0.329 RESID 376 (S): N 109.577 109.577 113.409 -3.832 RESID 376 (S): HA 4.247 4.247 4.270 -0.023 RESID 376 (S): C 175.310 175.310 175.807 -0.497 RESID 376 (S): CA 60.568 60.568 61.265 -0.697 RESID 376 (S): CB 64.694 64.694 63.438 1.256 RESID 376 (S): H 7.909 7.909 8.135 -0.226 RESID 377 (N): N 114.898 114.898 117.839 -2.941 RESID 377 (N): HA 4.476 4.476 4.455 0.021 RESID 377 (N): C 174.184 174.184 174.956 -0.772 RESID 377 (N): CA 54.752 54.752 54.171 0.581 RESID 377 (N): CB 40.661 40.661 39.450 1.211 RESID 377 (N): H 7.405 7.405 8.038 -0.633 RESID 378 (V): N 121.731 121.731 121.243 0.488 RESID 378 (V): HA 4.640 4.640 4.524 0.116 RESID 378 (V): C 174.265 174.265 174.421 -0.156 RESID 378 (V): CA 59.347 59.347 59.110 0.237 RESID 378 (V): CB 33.127 33.127 33.227 -0.100 RESID 378 (V): H 7.633 7.633 7.733 -0.100 RESID 379 (P): HA 4.154 4.154 4.246 -0.092 RESID 379 (P): C 177.422 177.422 178.110 -0.688 RESID 379 (P): CA 66.261 66.261 65.323 0.938 RESID 379 (P): CB 32.322 32.322 32.035 0.287 RESID 380 (Y): N 116.348 116.348 118.177 -1.829 RESID 380 (Y): HA 3.864 3.864 4.076 -0.212 RESID 380 (Y): C 177.491 177.491 175.611 1.880 RESID 380 (Y): CA 62.069 62.069 60.623 1.446 RESID 380 (Y): CB 40.234 40.234 37.798 2.436 RESID 380 (Y): H 8.530 8.530 8.028 0.502 RESID 381 (F): N 115.378 115.378 114.815 0.563 RESID 381 (F): HA 3.678 3.678 4.028 -0.350 RESID 381 (F): C 178.253 178.253 178.325 -0.072 RESID 381 (F): CA 60.595 60.595 58.772 1.823 RESID 381 (F): CB 37.421 37.421 38.641 -1.220 RESID 381 (F): H 7.065 7.065 7.220 -0.155 RESID 382 (G): N 107.322 107.322 108.840 -1.518 RESID 382 (G): C 175.114 175.114 175.499 -0.385 RESID 382 (G): CA 47.972 47.972 47.264 0.708 RESID 382 (G): H 8.176 8.176 8.308 -0.132 RESID 383 (N): N 116.030 116.030 116.568 -0.538 RESID 383 (N): HA 4.921 4.921 4.678 0.243 RESID 383 (N): C 175.370 175.370 175.238 0.132 RESID 383 (N): CA 53.439 53.439 53.465 -0.026 RESID 383 (N): CB 39.695 39.695 38.767 0.928 RESID 383 (N): H 7.458 7.458 7.715 -0.257 RESID 384 (R): N 123.074 123.074 119.612 3.462 RESID 384 (R): HA 4.751 4.751 4.724 0.027 RESID 384 (R): C 176.031 176.031 175.957 0.074 RESID 384 (R): CA 55.074 55.074 55.464 -0.390 RESID 384 (R): CB 31.074 31.074 30.438 0.636 RESID 384 (R): H 7.876 7.876 7.710 0.166 RESID 385 (T): N 108.028 108.028 111.066 -3.038 RESID 385 (T): HA 4.590 4.590 4.507 0.083 RESID 385 (T): C 176.794 176.794 174.727 2.067 RESID 385 (T): CA 62.846 62.846 62.083 0.763 RESID 385 (T): CB 70.771 70.771 69.307 1.464 RESID 385 (T): H 7.778 7.778 8.178 -0.400 RESID 386 (S): N 119.570 119.570 115.818 3.752 RESID 386 (S): C 175.890 175.890 176.088 -0.198 RESID 386 (S): CA 58.671 58.671 56.749 1.922 RESID 386 (S): CB 64.604 64.604 64.845 -0.241 RESID 386 (S): H 8.386 8.386 7.797 0.589 RESID 387 (Q): HA 3.872 3.872 4.002 -0.130 RESID 387 (Q): C 178.290 178.290 178.108 0.182 RESID 387 (Q): CA 60.266 60.266 59.554 0.712 RESID 387 (Q): CB 28.349 28.349 28.938 -0.589 RESID 388 (E): N 116.821 116.821 117.362 -0.541 RESID 388 (E): HA 4.118 4.118 4.172 -0.054 RESID 388 (E): C 179.055 179.055 178.196 0.859 RESID 388 (E): CA 59.576 59.576 58.177 1.399 RESID 388 (E): CB 29.802 29.802 29.114 0.688 RESID 388 (E): H 8.851 8.851 8.750 0.101 RESID 389 (Q): N 116.070 116.070 117.595 -1.525 RESID 389 (Q): HA 4.336 4.336 4.350 -0.014 RESID 389 (Q): C 177.801 177.801 177.975 -0.174 RESID 389 (Q): CA 57.647 57.647 58.182 -0.535 RESID 389 (Q): CB 29.677 29.677 29.157 0.520 RESID 389 (Q): H 7.634 7.634 8.196 -0.562 RESID 390 (S): N 113.349 113.349 115.307 -1.958 RESID 390 (S): HA 4.217 4.217 4.577 -0.360 RESID 390 (S): C 174.713 174.713 175.784 -1.071 RESID 390 (S): CA 59.242 59.242 60.758 -1.516 RESID 390 (S): CB 65.382 65.382 63.957 1.425 RESID 390 (S): H 8.232 8.232 8.370 -0.138 RESID 391 (A): N 124.819 124.819 124.662 0.157 RESID 391 (A): HA 3.716 3.716 3.761 -0.045 RESID 391 (A): C 180.395 180.395 179.154 1.241 RESID 391 (A): CA 55.690 55.690 55.375 0.315 RESID 391 (A): CB 18.320 18.320 18.117 0.203 RESID 391 (A): H 7.064 7.064 8.426 -1.362 RESID 392 (G): N 104.842 104.842 105.857 -1.015 RESID 392 (G): C 176.871 176.871 175.910 0.961 RESID 392 (G): CA 47.597 47.597 46.473 1.124 RESID 392 (G): H 8.290 8.290 8.653 -0.363 RESID 393 (W): N 122.918 122.918 120.843 2.075 RESID 393 (W): HA 4.754 4.754 4.766 -0.012 RESID 393 (W): C 179.303 179.303 177.900 1.403 RESID 393 (W): CA 59.469 59.469 57.408 2.061 RESID 393 (W): CB 30.214 30.214 28.468 1.746 RESID 393 (W): H 8.078 8.078 7.413 0.665 RESID 394 (K): N 123.722 123.722 120.966 2.756 RESID 394 (K): HA 3.394 3.394 3.375 0.019 RESID 394 (K): C 179.354 179.354 178.631 0.723 RESID 394 (K): CA 60.863 60.863 60.126 0.737 RESID 394 (K): CB 31.732 31.732 31.328 0.404 RESID 394 (K): H 7.719 7.719 7.830 -0.111 RESID 395 (N): N 118.036 118.036 117.507 0.529 RESID 395 (N): HA 4.255 4.255 4.430 -0.175 RESID 395 (N): C 178.194 178.194 177.493 0.701 RESID 395 (N): CA 56.763 56.763 56.392 0.370 RESID 395 (N): CB 38.798 38.798 38.373 0.425 RESID 395 (N): H 7.679 7.679 8.147 -0.468 RESID 396 (S): N 117.816 117.816 116.168 1.648 RESID 396 (S): HA 4.119 4.119 4.227 -0.108 RESID 396 (S): C 177.682 177.682 176.375 1.307 RESID 396 (S): CA 63.167 63.167 62.624 0.543 RESID 396 (S): CB 62.449 62.449 63.331 -0.881 RESID 396 (S): H 8.228 8.228 7.778 0.450 RESID 397 (I): N 125.811 125.811 123.149 2.662 RESID 397 (I): HA 3.253 3.253 3.879 -0.626 RESID 397 (I): C 176.616 176.616 177.678 -1.062 RESID 397 (I): CA 67.027 67.027 65.371 1.656 RESID 397 (I): CB 38.318 38.318 37.880 0.438 RESID 397 (I): H 8.036 8.036 7.899 0.137 RESID 398 (R): N 118.284 118.284 118.724 -0.440 RESID 398 (R): HA 3.642 3.642 3.942 -0.300 RESID 398 (R): C 179.268 179.268 178.790 0.478 RESID 398 (R): CA 60.890 60.890 59.271 1.619 RESID 398 (R): CB 30.236 30.236 29.497 0.739 RESID 398 (R): H 7.799 7.799 8.615 -0.816 RESID 399 (H): N 118.053 118.053 118.977 -0.924 RESID 399 (H): HA 4.320 4.320 4.224 0.096 RESID 399 (H): C 177.716 177.716 177.337 0.379 RESID 399 (H): CA 59.335 59.335 60.027 -0.692 RESID 399 (H): CB 30.475 30.475 29.927 0.548 RESID 399 (H): H 8.589 8.589 8.604 -0.015 RESID 400 (N): N 117.586 117.586 117.527 0.059 RESID 400 (N): HA 4.237 4.237 4.574 -0.337 RESID 400 (N): C 177.187 177.187 177.619 -0.432 RESID 400 (N): CA 57.995 57.995 56.585 1.410 RESID 400 (N): CB 40.893 40.893 38.889 2.004 RESID 400 (N): H 7.942 7.942 7.716 0.226 RESID 401 (L): N 119.911 119.911 120.992 -1.081 RESID 401 (L): HA 3.774 3.774 3.992 -0.218 RESID 401 (L): C 176.779 176.779 178.767 -1.988 RESID 401 (L): CA 57.728 57.728 58.232 -0.504 RESID 401 (L): CB 40.896 40.896 41.776 -0.880 RESID 401 (L): H 7.932 7.932 8.581 -0.649 RESID 402 (S): N 109.619 109.619 111.532 -1.913 RESID 402 (S): HA 4.464 4.464 4.302 0.162 RESID 402 (S): C 175.363 175.363 175.339 0.024 RESID 402 (S): CA 60.319 60.319 60.717 -0.398 RESID 402 (S): CB 64.724 64.724 63.410 1.314 RESID 402 (S): H 7.136 7.136 7.943 -0.807 RESID 403 (L): N 121.043 121.043 119.177 1.866 RESID 403 (L): HA 4.285 4.285 4.186 0.099 RESID 403 (L): C 177.566 177.566 176.653 0.913 RESID 403 (L): CA 56.110 56.110 55.245 0.865 RESID 403 (L): CB 43.809 43.809 42.707 1.102 RESID 403 (L): H 7.454 7.454 7.099 0.355 RESID 404 (H): HA 4.762 4.762 4.824 -0.062 RESID 404 (H): CB 30.214 30.214 29.812 0.402 RESID 405 (S): HA 4.437 4.437 4.039 0.398 RESID 405 (S): C 174.325 174.325 174.483 -0.158 RESID 405 (S): CA 59.944 59.944 58.435 1.509 RESID 405 (S): CB 63.285 63.285 61.893 1.392 RESID 406 (R): N 119.643 119.643 119.593 0.050 RESID 406 (R): HA 3.985 3.985 4.226 -0.241 RESID 406 (R): C 175.091 175.091 175.359 -0.268 RESID 406 (R): CA 57.995 57.995 56.697 1.298 RESID 406 (R): CB 31.313 31.313 30.345 0.968 RESID 406 (R): H 7.695 7.695 7.789 -0.094 RESID 407 (F): N 117.424 117.424 115.772 1.652 RESID 407 (F): HA 5.638 5.638 5.631 0.007 RESID 407 (F): C 174.790 174.790 174.326 0.464 RESID 407 (F): CA 55.663 55.663 55.478 0.185 RESID 407 (F): CB 42.091 42.091 41.912 0.179 RESID 407 (F): H 8.113 8.113 6.989 1.124 RESID 408 (M): N 120.470 120.470 119.917 0.553 RESID 408 (M): HA 4.962 4.962 4.906 0.056 RESID 408 (M): CA 54.491 54.491 53.512 0.979 RESID 408 (M): CB 37.012 37.012 36.653 0.359 RESID 408 (M): H 9.525 9.525 9.359 0.166 RESID 409 (R): N 124.783 124.783 121.696 3.087 RESID 409 (R): HA 4.233 4.233 4.737 -0.504 RESID 409 (R): CA 54.491 54.491 55.506 -1.015 RESID 409 (R): CB 31.509 31.509 31.311 0.198 RESID 409 (R): H 8.207 8.207 8.591 -0.384 RESID 410 (I): N 125.761 125.761 122.321 3.440 RESID 410 (I): HA 4.219 4.219 4.201 0.018 RESID 410 (I): CA 59.994 59.994 59.236 0.757 RESID 410 (I): CB 39.601 39.601 40.260 -0.659 RESID 410 (I): H 8.898 8.898 8.379 0.519 RESID 411 (Q): N 124.638 124.638 127.127 -2.489 RESID 411 (Q): HA 4.492 4.492 3.265 1.227 RESID 411 (Q): C 175.363 175.363 173.877 1.486 RESID 411 (Q): CA 55.662 55.662 54.552 1.110 RESID 411 (Q): CB 30.834 30.834 30.174 0.660 RESID 411 (Q): H 8.484 8.484 8.154 0.330 RESID 412 (N): N 121.426 121.426 123.722 -2.296 RESID 412 (N): HA 4.715 4.715 4.501 0.214 RESID 412 (N): C 175.040 175.040 176.330 -1.290 RESID 412 (N): CA 53.359 53.359 52.490 0.869 RESID 412 (N): CB 39.636 39.636 39.975 -0.339 RESID 412 (N): H 8.490 8.490 7.445 1.045 RESID 413 (E): N 121.627 121.627 121.712 -0.085 RESID 413 (E): HA 4.312 4.312 4.085 0.227 RESID 413 (E): C 176.948 176.948 177.242 -0.294 RESID 413 (E): CA 57.164 57.164 58.000 -0.836 RESID 413 (E): CB 30.355 30.355 29.873 0.482 RESID 413 (E): H 8.599 8.599 8.642 -0.043 RESID 414 (G): N 109.886 109.886 108.317 1.569 RESID 414 (G): C 174.022 174.022 173.350 0.672 RESID 414 (G): CA 45.346 45.346 44.121 1.225 RESID 414 (G): H 8.361 8.361 8.175 0.186 RESID 415 (A): N 123.964 123.964 126.646 -2.682 RESID 415 (A): HA 4.305 4.305 4.360 -0.055 RESID 415 (A): C 178.680 178.680 177.696 0.984 RESID 415 (A): CA 53.090 53.090 53.092 -0.001 RESID 415 (A): CB 19.278 19.278 19.248 0.030 RESID 415 (A): H 8.303 8.303 7.614 0.689 RESID 416 (G): N 108.791 108.791 110.610 -1.819 RESID 416 (G): C 174.696 174.696 174.144 0.552 RESID 416 (G): CA 45.989 45.989 45.053 0.936 RESID 416 (G): H 8.490 8.490 8.261 0.229 RESID 417 (K): N 119.953 119.953 119.365 0.588 RESID 417 (K): HA 4.348 4.348 4.559 -0.211 RESID 417 (K): C 176.718 176.718 176.497 0.221 RESID 417 (K): CA 56.258 56.258 55.667 0.591 RESID 417 (K): CB 33.049 33.049 33.121 -0.072 RESID 417 (K): H 8.068 8.068 8.386 -0.318 RESID 418 (S): N 116.367 116.367 116.413 -0.046 RESID 418 (S): HA 4.470 4.470 4.345 0.125 RESID 418 (S): C 173.638 173.638 173.773 -0.135 RESID 418 (S): CA 58.544 58.544 57.310 1.234 RESID 418 (S): CB 64.604 64.604 62.609 1.995 RESID 418 (S): H 8.139 8.139 7.711 0.428 RESID 419 (S): N 116.861 116.861 119.909 -3.048 RESID 419 (S): HA 4.698 4.698 4.254 0.444 RESID 419 (S): C 174.344 174.344 174.019 0.325 RESID 419 (S): CA 58.456 58.456 58.389 0.067 RESID 419 (S): CB 65.442 65.442 63.603 1.839 RESID 419 (S): H 8.096 8.096 8.084 0.012 RESID 420 (W): N 121.956 121.956 124.176 -2.220 RESID 420 (W): HA 4.731 4.731 5.293 -0.562 RESID 420 (W): C 175.034 175.034 176.505 -1.471 RESID 420 (W): CA 57.007 57.007 56.005 1.002 RESID 420 (W): CB 32.803 32.803 32.499 0.304 RESID 420 (W): H 8.526 8.526 9.133 -0.607 RESID 421 (W): HA 5.300 5.300 5.236 0.064 RESID 421 (W): CA 57.081 57.081 56.403 0.678 RESID 421 (W): CB 31.509 31.509 31.795 -0.286 RESID 422 (V): N 112.446 112.446 116.659 -4.213 RESID 422 (V): HA 5.206 5.206 4.440 0.766 RESID 422 (V): C 176.095 176.095 174.468 1.627 RESID 422 (V): CA 59.302 59.302 59.201 0.101 RESID 422 (V): CB 37.335 37.335 35.677 1.658 RESID 422 (V): H 8.947 8.947 9.161 -0.214 RESID 423 (I): N 121.997 121.997 121.326 0.671 RESID 423 (I): HA 4.552 4.552 4.287 0.265 RESID 423 (I): C 175.733 175.733 175.409 0.324 RESID 423 (I): CA 61.023 61.023 61.372 -0.349 RESID 423 (I): CB 38.977 38.977 38.227 0.750 RESID 423 (I): H 8.792 8.792 8.279 0.513 RESID 424 (N): N 126.653 126.653 127.190 -0.537 RESID 424 (N): HA 4.761 4.761 4.844 -0.083 RESID 424 (N): C 174.915 174.915 175.912 -0.997 RESID 424 (N): CA 50.931 50.931 51.628 -0.697 RESID 424 (N): CB 39.277 39.277 40.110 -0.833 RESID 424 (N): H 8.744 8.744 8.553 0.191 RESID 425 (P): HA 4.363 4.363 4.281 0.082 RESID 425 (P): C 176.912 176.912 178.200 -1.288 RESID 425 (P): CA 64.066 64.066 65.461 -1.395 RESID 425 (P): CB 32.750 32.750 31.797 0.953 RESID 426 (D): N 118.148 118.148 118.735 -0.587 RESID 426 (D): HA 4.623 4.623 4.556 0.067 RESID 426 (D): C 175.814 175.814 176.489 -0.675 RESID 426 (D): CA 54.511 54.511 54.454 0.057 RESID 426 (D): CB 41.552 41.552 40.725 0.827 RESID 426 (D): H 7.864 7.864 8.507 -0.643 RESID 427 (A): N 123.416 123.416 119.196 4.220 RESID 427 (A): HA 4.239 4.239 4.471 -0.232 RESID 427 (A): C 177.400 177.400 177.361 0.039 RESID 427 (A): CA 52.581 52.581 51.745 0.836 RESID 427 (A): CB 19.398 19.398 19.224 0.174 RESID 427 (A): H 7.550 7.550 7.831 -0.281 RESID 428 (K): N 121.997 121.997 120.198 1.799 RESID 428 (K): HA 4.580 4.580 4.302 0.278 RESID 428 (K): C 174.607 174.607 175.235 -0.628 RESID 428 (K): CA 54.491 54.491 58.469 -3.978 RESID 428 (K): CB 32.803 32.803 30.534 2.269 RESID 428 (K): H 8.124 8.124 7.785 0.339 RESID 429 (P): HA 4.426 4.426 4.578 -0.152 RESID 429 (P): C 177.695 177.695 176.510 1.185 RESID 429 (P): CA 63.719 63.719 62.315 1.405 RESID 429 (P): CB 32.391 32.391 31.396 0.995 RESID 430 (G): N 109.390 109.390 115.263 -5.873 RESID 430 (G): C 174.142 174.142 173.274 0.868 RESID 430 (G): CA 45.426 45.426 45.105 0.321 RESID 430 (G): H 8.477 8.477 8.056 0.421 RESID 431 (R): N 120.364 120.364 120.513 -0.149 RESID 431 (R): HA 4.343 4.343 4.049 0.294 RESID 431 (R): C 176.022 176.022 173.935 2.087 RESID 431 (R): CA 56.065 56.065 56.278 -0.213 RESID 431 (R): CB 31.193 31.193 28.807 2.386 RESID 431 (R): H 8.153 8.153 8.672 -0.519 RESID 432 (N): N 121.167 121.167 116.079 5.088 RESID 432 (N): HA 4.976 4.976 4.774 0.202 RESID 432 (N): CA 51.578 51.578 51.359 0.219 RESID 432 (N): CB 39.277 39.277 39.749 -0.472 RESID 432 (N): H 8.574 8.574 7.786 0.788 RESID 433 (P): HA 4.426 4.426 4.358 0.068 RESID 433 (P): C 177.031 177.031 176.129 0.902 RESID 433 (P): CA 63.692 63.692 62.940 0.752 RESID 433 (P): CB 32.391 32.391 31.156 1.235 RESID 434 (R): N 120.613 120.613 126.248 -5.635 RESID 434 (R): HA 4.339 4.339 4.371 -0.032 RESID 434 (R): C 176.513 176.513 175.481 1.032 RESID 434 (R): CA 56.562 56.562 55.970 0.592 RESID 434 (R): CB 30.954 30.954 30.273 0.681 RESID 434 (R): H 8.327 8.327 8.326 0.001 RESID 435 (R): N 122.190 122.190 127.957 -5.767 RESID 435 (R): HA 4.344 4.344 4.567 -0.223 RESID 435 (R): C 176.266 176.266 175.729 0.537 RESID 435 (R): CA 56.351 56.351 56.592 -0.241 RESID 435 (R): CB 31.119 31.119 30.700 0.419 RESID 435 (R): H 8.243 8.243 8.376 -0.133 RESID 436 (Q): N 122.119 122.119 126.637 -4.518 RESID 436 (Q): HA 4.342 4.342 4.368 -0.026 RESID 436 (Q): C 176.022 176.022 176.920 -0.898 RESID 436 (Q): CA 56.039 56.039 55.708 0.331 RESID 436 (Q): CB 29.816 29.816 29.817 -0.001 RESID 436 (Q): H 8.431 8.431 8.503 -0.072 RESID 437 (R): N 122.860 122.860 120.074 2.786 RESID 437 (R): HA 4.338 4.338 4.052 0.286 RESID 437 (R): C 176.402 176.402 175.659 0.743 RESID 437 (R): CA 56.629 56.629 57.611 -0.982 RESID 437 (R): CB 31.074 31.074 29.005 2.070 RESID 437 (R): H 8.480 8.480 8.669 -0.189 RESID 438 (S): N 117.240 117.240 118.103 -0.863 RESID 438 (S): HA 4.467 4.467 4.619 -0.152 RESID 438 (S): C 174.389 174.389 173.145 1.244 RESID 438 (S): CA 58.522 58.522 58.273 0.249 RESID 438 (S): CB 64.364 64.364 62.431 1.933 RESID 438 (S): H 8.390 8.390 8.170 0.220 RESID 439 (A): N 126.108 126.108 128.590 -2.482 RESID 439 (A): HA 4.399 4.399 4.524 -0.125 RESID 439 (A): C 177.887 177.887 176.370 1.517 RESID 439 (A): CA 52.984 52.984 51.623 1.361 RESID 439 (A): CB 19.757 19.757 19.919 -0.162 RESID 439 (A): H 8.446 8.446 7.692 0.754 RESID 440 (T): N 112.958 112.958 116.940 -3.982 RESID 440 (T): HA 4.339 4.339 4.298 0.041 RESID 440 (T): C 174.432 174.432 174.178 0.254 RESID 440 (T): CA 61.989 61.989 63.462 -1.473 RESID 440 (T): CB 70.292 70.292 67.570 2.722 RESID 440 (T): H 8.090 8.090 8.337 -0.247 RESID 441 (L): N 124.863 124.863 126.905 -2.042 RESID 441 (L): HA 4.397 4.397 4.674 -0.277 RESID 441 (L): C 176.342 176.342 174.963 1.379 RESID 441 (L): CA 55.503 55.503 55.602 -0.099 RESID 441 (L): CB 42.630 42.630 42.898 -0.268 RESID 441 (L): H 8.232 8.232 8.558 -0.326 N HA C CA CB H RESID 344 (W): 6.050 0.065 -1.426 -0.542 -1.000 2.006 RESID 345 (G): 4.223 ----- -0.671 -1.003 ----- -0.348 RESID 346 (A): -1.141 -0.567 1.224 1.360 0.580 0.109 RESID 347 (E): -1.061 -0.160 0.241 1.771 0.826 0.355 RESID 348 (S): 3.736 -0.460 -0.099 1.418 1.092 0.784 RESID 349 (Y): -5.006 -0.412 1.092 2.411 1.851 -0.430 RESID 350 (S): -3.019 -0.275 0.883 0.749 0.548 -0.340 RESID 351 (D): -0.143 -0.018 1.508 -0.102 0.367 -0.179 RESID 352 (L): 1.955 0.041 -0.941 0.603 1.740 0.443 RESID 353 (I): -0.310 -0.295 -0.272 0.487 0.500 -0.117 RESID 354 (A): -2.614 0.032 -0.121 0.606 -0.092 -0.138 RESID 355 (K): -0.042 -0.109 0.027 1.492 0.945 0.057 RESID 356 (A): 1.481 -0.667 2.079 0.396 -0.262 0.504 RESID 357 (L): -0.186 -0.082 0.141 1.270 0.766 0.160 RESID 358 (K): -0.840 0.213 -2.265 -1.189 0.511 -0.415 RESID 359 (S): 1.066 -0.020 -0.866 -0.545 0.555 -0.218 RESID 360 (T): -3.654 0.183 2.448 -0.803 3.574 -0.499 RESID 361 (F): -1.665 0.223 1.338 0.365 -0.406 1.077 RESID 362 (D): -0.382 -0.072 1.392 -1.720 0.005 0.029 RESID 363 (G): 0.774 ----- 0.009 1.273 ----- -0.486 RESID 364 (R): -4.461 1.223 1.548 -1.230 2.596 -0.797 RESID 365 (M): -1.689 0.447 2.092 2.511 4.012 0.370 RESID 366 (R): -1.878 0.194 1.108 0.610 1.244 0.302 RESID 367 (L): -0.639 -0.328 0.113 1.668 -0.160 0.973 RESID 368 (N): -3.790 -0.487 0.485 -0.225 0.051 -0.139 RESID 369 (E): -2.625 0.064 0.795 0.469 0.444 -0.492 RESID 370 (I): 3.956 0.117 0.569 0.720 0.569 0.080 RESID 371 (Y): -0.231 0.177 -0.595 -2.568 -0.414 0.506 RESID 372 (N): -2.556 -0.021 0.188 0.264 0.593 0.084 RESID 373 (W): 0.267 -0.288 1.878 1.035 0.485 0.135 RESID 374 (F): 4.167 -0.251 -1.129 0.597 1.908 0.428 RESID 375 (A): -5.361 -0.525 0.014 -0.075 0.649 -0.329 RESID 376 (S): -3.832 -0.023 -0.497 -0.697 1.256 -0.226 RESID 377 (N): -2.941 0.021 -0.772 0.581 1.211 -0.633 RESID 378 (V): 0.488 0.116 -0.156 0.237 -0.100 -0.100 RESID 379 (P): ----- -0.092 -0.688 0.938 0.287 ----- RESID 380 (Y): -1.829 -0.212 1.880 1.446 2.436 0.502 RESID 381 (F): 0.563 -0.350 -0.072 1.823 -1.220 -0.155 RESID 382 (G): -1.518 ----- -0.385 0.708 ----- -0.132 RESID 383 (N): -0.538 0.243 0.132 -0.026 0.928 -0.257 RESID 384 (R): 3.462 0.027 0.074 -0.390 0.636 0.166 RESID 385 (T): -3.038 0.083 2.067 0.763 1.464 -0.400 RESID 386 (S): 3.752 ----- -0.198 1.922 -0.241 0.589 RESID 387 (Q): ----- -0.130 0.182 0.712 -0.589 ----- RESID 388 (E): -0.541 -0.054 0.859 1.399 0.688 0.101 RESID 389 (Q): -1.525 -0.014 -0.174 -0.535 0.520 -0.562 RESID 390 (S): -1.958 -0.360 -1.071 -1.516 1.425 -0.138 RESID 391 (A): 0.157 -0.045 1.241 0.315 0.203 -1.362 RESID 392 (G): -1.015 ----- 0.961 1.124 ----- -0.363 RESID 393 (W): 2.075 -0.012 1.403 2.061 1.746 0.665 RESID 394 (K): 2.756 0.019 0.723 0.737 0.404 -0.111 RESID 395 (N): 0.529 -0.175 0.701 0.370 0.425 -0.468 RESID 396 (S): 1.648 -0.108 1.307 0.543 -0.881 0.450 RESID 397 (I): 2.662 -0.626 -1.062 1.656 0.438 0.137 RESID 398 (R): -0.440 -0.300 0.478 1.619 0.739 -0.816 RESID 399 (H): -0.924 0.096 0.379 -0.692 0.548 -0.015 RESID 400 (N): 0.059 -0.337 -0.432 1.410 2.004 0.226 RESID 401 (L): -1.081 -0.218 -1.988 -0.504 -0.880 -0.649 RESID 402 (S): -1.913 0.162 0.024 -0.398 1.314 -0.807 RESID 403 (L): 1.866 0.099 0.913 0.865 1.102 0.355 RESID 404 (H): ----- -0.062 ----- ----- 0.402 ----- RESID 405 (S): ----- 0.398 -0.158 1.509 1.392 ----- RESID 406 (R): 0.050 -0.241 -0.268 1.298 0.968 -0.094 RESID 407 (F): 1.652 0.007 0.464 0.185 0.179 1.124 RESID 408 (M): 0.553 0.056 ----- 0.979 0.359 0.166 RESID 409 (R): 3.087 -0.504 ----- -1.015 0.198 -0.384 RESID 410 (I): 3.440 0.018 ----- 0.757 -0.659 0.519 RESID 411 (Q): -2.489 1.227 1.486 1.110 0.660 0.330 RESID 412 (N): -2.296 0.214 -1.290 0.869 -0.339 1.045 RESID 413 (E): -0.085 0.227 -0.294 -0.836 0.482 -0.043 RESID 414 (G): 1.569 ----- 0.672 1.225 ----- 0.186 RESID 415 (A): -2.682 -0.055 0.984 -0.001 0.030 0.689 RESID 416 (G): -1.819 ----- 0.552 0.936 ----- 0.229 RESID 417 (K): 0.588 -0.211 0.221 0.591 -0.072 -0.318 RESID 418 (S): -0.046 0.125 -0.135 1.234 1.995 0.428 RESID 419 (S): -3.048 0.444 0.325 0.067 1.839 0.012 RESID 420 (W): -2.220 -0.562 -1.471 1.002 0.304 -0.607 RESID 421 (W): ----- 0.064 ----- 0.678 -0.286 ----- RESID 422 (V): -4.213 0.766 1.627 0.101 1.658 -0.214 RESID 423 (I): 0.671 0.265 0.324 -0.349 0.750 0.513 RESID 424 (N): -0.537 -0.083 -0.997 -0.697 -0.833 0.191 RESID 425 (P): ----- 0.082 -1.288 -1.395 0.953 ----- RESID 426 (D): -0.587 0.067 -0.675 0.057 0.827 -0.643 RESID 427 (A): 4.220 -0.232 0.039 0.836 0.174 -0.281 RESID 428 (K): 1.799 0.278 -0.628 -3.978 2.269 0.339 RESID 429 (P): ----- -0.152 1.185 1.405 0.995 ----- RESID 430 (G): -5.873 ----- 0.868 0.321 ----- 0.421 RESID 431 (R): -0.149 0.294 2.087 -0.213 2.386 -0.519 RESID 432 (N): 5.088 0.202 ----- 0.219 -0.472 0.788 RESID 433 (P): ----- 0.068 0.902 0.752 1.235 ----- RESID 434 (R): -5.635 -0.032 1.032 0.592 0.681 0.001 RESID 435 (R): -5.767 -0.223 0.537 -0.241 0.419 -0.133 RESID 436 (Q): -4.518 -0.026 -0.898 0.331 -0.001 -0.072 RESID 437 (R): 2.786 0.286 0.743 -0.982 2.070 -0.189 RESID 438 (S): -0.863 -0.152 1.244 0.249 1.933 0.220 RESID 439 (A): -2.482 -0.125 1.517 1.361 -0.162 0.754 RESID 440 (T): -3.982 0.041 0.254 -1.473 2.722 -0.247 RESID 441 (L): -2.042 -0.277 1.379 -0.099 -0.268 -0.326 DATA CS_STAT_INFO N RMS: 2.668 ppm Count: 90 Average Difference: 0.495 +/- 2.637 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 91 Average Difference: 0.023 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 93 Average Difference: -0.290 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 98 Average Difference: -0.378 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 92 Average Difference: -0.707 +/- 0.976 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 90 Average Difference: -0.037 +/- 0.515 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 4.035 0.006 RESID 343 (P): C 174.172 174.172 176.552 -2.380 RESID 343 (P): CA 65.174 65.174 64.198 0.976 RESID 343 (P): CB 32.480 32.480 32.150 0.330 RESID 344 (W): N 122.425 122.425 117.634 4.791 RESID 344 (W): HA 4.372 4.372 4.204 0.168 RESID 344 (W): C 174.887 174.887 175.957 -1.070 RESID 344 (W): CA 56.991 56.991 57.759 -0.768 RESID 344 (W): CB 28.513 28.513 29.325 -0.812 RESID 344 (W): H 9.033 9.033 7.298 1.735 RESID 345 (G): N 111.841 111.841 106.649 5.192 RESID 345 (G): C 172.529 172.529 172.978 -0.449 RESID 345 (G): CA 44.033 44.033 44.667 -0.634 RESID 345 (G): H 6.908 6.908 7.281 -0.373 RESID 346 (A): N 121.121 121.121 125.679 -4.558 RESID 346 (A): HA 4.039 4.039 4.813 -0.774 RESID 346 (A): C 179.149 179.149 176.020 3.129 RESID 346 (A): CA 53.734 53.734 51.718 2.016 RESID 346 (A): CB 19.817 19.817 18.882 0.935 RESID 346 (A): H 8.381 8.381 8.336 0.045 RESID 347 (E): N 117.999 117.999 120.793 -2.794 RESID 347 (E): HA 4.317 4.317 4.833 -0.516 RESID 347 (E): C 176.616 176.616 175.401 1.215 RESID 347 (E): CA 58.317 58.317 55.352 2.965 RESID 347 (E): CB 31.133 31.133 34.358 -3.225 RESID 347 (E): H 8.740 8.740 8.372 0.368 RESID 348 (S): N 118.274 118.274 114.228 4.046 RESID 348 (S): HA 4.779 4.779 5.141 -0.362 RESID 348 (S): C 175.933 175.933 175.765 0.168 RESID 348 (S): CA 57.600 57.600 55.915 1.685 RESID 348 (S): CB 66.145 66.145 64.539 1.606 RESID 348 (S): H 9.103 9.103 8.709 0.394 RESID 349 (Y): N 118.026 118.026 123.609 -5.583 RESID 349 (Y): HA 4.141 4.141 4.424 -0.283 RESID 349 (Y): C 179.191 179.191 177.809 1.382 RESID 349 (Y): CA 65.365 65.365 62.967 2.398 RESID 349 (Y): CB 40.294 40.294 38.372 1.922 RESID 349 (Y): H 9.172 9.172 9.730 -0.558 RESID 350 (S): N 112.002 112.002 114.065 -2.063 RESID 350 (S): HA 3.925 3.925 4.189 -0.264 RESID 350 (S): C 177.172 177.172 176.410 0.762 RESID 350 (S): CA 63.141 63.141 61.934 1.207 RESID 350 (S): CB 62.908 62.908 62.325 0.583 RESID 350 (S): H 8.542 8.542 8.559 -0.017 RESID 351 (D): N 122.398 122.398 122.909 -0.511 RESID 351 (D): HA 4.390 4.390 4.400 -0.010 RESID 351 (D): C 179.798 179.798 178.263 1.535 RESID 351 (D): CA 57.647 57.647 57.678 -0.031 RESID 351 (D): CB 40.893 40.893 40.480 0.413 RESID 351 (D): H 8.115 8.115 8.289 -0.174 RESID 352 (L): N 121.671 121.671 119.466 2.205 RESID 352 (L): HA 3.855 3.855 3.813 0.042 RESID 352 (L): C 177.708 177.708 178.627 -0.919 RESID 352 (L): CA 57.995 57.995 57.360 0.635 RESID 352 (L): CB 43.408 43.408 41.742 1.666 RESID 352 (L): H 8.079 8.079 7.619 0.460 RESID 353 (I): N 119.449 119.449 119.741 -0.292 RESID 353 (I): HA 3.314 3.314 3.597 -0.283 RESID 353 (I): C 177.400 177.400 177.682 -0.282 RESID 353 (I): CA 66.196 66.196 65.662 0.534 RESID 353 (I): CB 38.139 38.139 37.670 0.469 RESID 353 (I): H 8.636 8.636 8.815 -0.179 RESID 354 (A): N 119.386 119.386 122.332 -2.946 RESID 354 (A): HA 4.019 4.019 3.968 0.051 RESID 354 (A): C 179.081 179.081 179.139 -0.058 RESID 354 (A): CA 56.039 56.039 55.600 0.439 RESID 354 (A): CB 17.961 17.961 18.013 -0.052 RESID 354 (A): H 8.071 8.071 8.194 -0.123 RESID 355 (K): N 118.475 118.475 118.677 -0.202 RESID 355 (K): HA 3.622 3.622 3.753 -0.131 RESID 355 (K): C 178.484 178.484 178.449 0.035 RESID 355 (K): CA 60.220 60.220 59.064 1.156 RESID 355 (K): CB 33.049 33.049 32.145 0.904 RESID 355 (K): H 7.467 7.467 7.359 0.108 RESID 356 (A): N 123.300 123.300 121.627 1.673 RESID 356 (A): HA 1.794 1.794 2.429 -0.635 RESID 356 (A): C 181.060 181.060 178.762 2.298 RESID 356 (A): CA 54.431 54.431 54.275 0.156 RESID 356 (A): CB 17.520 17.520 17.760 -0.240 RESID 356 (A): H 7.394 7.394 7.084 0.310 RESID 357 (L): N 119.048 119.048 119.975 -0.927 RESID 357 (L): HA 3.763 3.763 3.833 -0.070 RESID 357 (L): C 179.849 179.849 179.406 0.443 RESID 357 (L): CA 58.933 58.933 57.467 1.466 RESID 357 (L): CB 41.432 41.432 40.885 0.547 RESID 357 (L): H 8.157 8.157 8.223 -0.066 RESID 358 (K): N 117.047 117.047 117.970 -0.923 RESID 358 (K): HA 4.202 4.202 4.203 -0.001 RESID 358 (K): C 177.102 177.102 179.398 -2.296 RESID 358 (K): CA 57.995 57.995 59.534 -1.539 RESID 358 (K): CB 32.451 32.451 32.070 0.381 RESID 358 (K): H 8.030 8.030 8.823 -0.793 RESID 359 (S): N 114.984 114.984 114.234 0.750 RESID 359 (S): HA 4.404 4.404 4.376 0.028 RESID 359 (S): C 174.525 174.525 175.425 -0.900 RESID 359 (S): CA 60.318 60.318 61.005 -0.687 RESID 359 (S): CB 64.125 64.125 63.382 0.744 RESID 359 (S): H 7.677 7.677 7.869 -0.192 RESID 360 (T): N 112.795 112.795 116.384 -3.589 RESID 360 (T): HA 4.799 4.799 4.724 0.075 RESID 360 (T): C 175.953 175.953 173.459 2.494 RESID 360 (T): CA 60.587 60.587 61.443 -0.856 RESID 360 (T): CB 72.208 72.208 68.709 3.499 RESID 360 (T): H 7.314 7.314 7.708 -0.394 RESID 361 (F): N 121.665 121.665 122.714 -1.049 RESID 361 (F): HA 4.439 4.439 4.160 0.279 RESID 361 (F): C 176.895 176.895 175.703 1.192 RESID 361 (F): CA 60.533 60.533 60.253 0.280 RESID 361 (F): CB 38.977 38.977 39.499 -0.522 RESID 361 (F): H 8.885 8.885 7.534 1.351 RESID 362 (D): N 115.767 115.767 116.903 -1.136 RESID 362 (D): HA 4.477 4.477 4.525 -0.048 RESID 362 (D): C 177.384 177.384 176.442 0.942 RESID 362 (D): CA 52.796 52.796 54.551 -1.755 RESID 362 (D): CB 40.833 40.833 40.745 0.088 RESID 362 (D): H 8.132 8.132 8.082 0.050 RESID 363 (G): N 110.670 110.670 108.719 1.951 RESID 363 (G): C 173.237 173.237 172.737 0.500 RESID 363 (G): CA 46.605 46.605 45.103 1.502 RESID 363 (G): H 7.823 7.823 8.192 -0.369 RESID 364 (R): N 114.890 114.890 118.671 -3.781 RESID 364 (R): HA 5.625 5.625 4.263 1.362 RESID 364 (R): C 175.916 175.916 174.270 1.646 RESID 364 (R): CA 53.868 53.868 54.894 -1.026 RESID 364 (R): CB 34.307 34.307 32.374 1.933 RESID 364 (R): H 7.269 7.269 8.008 -0.739 RESID 365 (M): N 118.995 118.995 120.963 -1.968 RESID 365 (M): HA 5.059 5.059 4.666 0.393 RESID 365 (M): C 176.445 176.445 174.484 1.961 RESID 365 (M): CA 56.977 56.977 54.034 2.943 RESID 365 (M): CB 40.577 40.577 36.669 3.908 RESID 365 (M): H 8.714 8.714 7.839 0.875 RESID 366 (R): N 121.877 121.877 123.446 -1.569 RESID 366 (R): HA 4.769 4.769 4.545 0.224 RESID 366 (R): C 178.544 178.544 177.248 1.296 RESID 366 (R): CA 55.396 55.396 54.948 0.448 RESID 366 (R): CB 31.672 31.672 30.129 1.543 RESID 366 (R): H 9.010 9.010 8.816 0.194 RESID 367 (L): N 123.889 123.889 124.979 -1.090 RESID 367 (L): HA 3.578 3.578 4.049 -0.471 RESID 367 (L): C 177.691 177.691 177.435 0.256 RESID 367 (L): CA 59.229 59.229 57.868 1.361 RESID 367 (L): CB 41.867 41.867 42.005 -0.139 RESID 367 (L): H 9.188 9.188 8.732 0.456 RESID 368 (N): N 112.003 112.003 118.035 -6.032 RESID 368 (N): HA 4.139 4.139 4.626 -0.487 RESID 368 (N): C 177.997 177.997 177.330 0.667 RESID 368 (N): CA 56.656 56.656 56.263 0.393 RESID 368 (N): CB 38.019 38.019 37.464 0.555 RESID 368 (N): H 8.495 8.495 8.630 -0.135 RESID 369 (E): N 118.127 118.127 120.575 -2.448 RESID 369 (E): HA 4.217 4.217 4.101 0.116 RESID 369 (E): C 179.542 179.542 178.496 1.046 RESID 369 (E): CA 59.243 59.243 59.376 -0.133 RESID 369 (E): CB 29.696 29.696 29.302 0.394 RESID 369 (E): H 7.138 7.138 7.985 -0.847 RESID 370 (I): N 124.298 124.298 120.573 3.725 RESID 370 (I): HA 3.856 3.856 3.784 0.072 RESID 370 (I): C 179.098 179.098 178.506 0.592 RESID 370 (I): CA 66.383 66.383 65.698 0.685 RESID 370 (I): CB 38.318 38.318 37.873 0.445 RESID 370 (I): H 7.828 7.828 7.968 -0.140 RESID 371 (Y): N 117.604 117.604 118.103 -0.499 RESID 371 (Y): HA 4.594 4.594 4.518 0.076 RESID 371 (Y): C 178.123 178.123 178.737 -0.614 RESID 371 (Y): CA 58.344 58.344 60.844 -2.500 RESID 371 (Y): CB 36.882 36.882 37.286 -0.404 RESID 371 (Y): H 7.977 7.977 7.350 0.627 RESID 372 (N): N 115.807 115.807 118.269 -2.462 RESID 372 (N): HA 4.621 4.621 4.684 -0.063 RESID 372 (N): C 177.792 177.792 177.535 0.257 RESID 372 (N): CA 56.306 56.306 56.411 -0.105 RESID 372 (N): CB 38.618 38.618 38.128 0.490 RESID 372 (N): H 8.144 8.144 8.565 -0.421 RESID 373 (W): N 124.052 124.052 123.503 0.549 RESID 373 (W): HA 4.005 4.005 4.311 -0.306 RESID 373 (W): C 180.002 180.002 178.251 1.751 RESID 373 (W): CA 63.283 63.283 62.175 1.108 RESID 373 (W): CB 29.816 29.816 29.384 0.432 RESID 373 (W): H 8.656 8.656 8.503 0.153 RESID 374 (F): N 121.997 121.997 118.053 3.944 RESID 374 (F): HA 3.716 3.716 4.044 -0.328 RESID 374 (F): C 177.068 177.068 178.153 -1.085 RESID 374 (F): CA 62.874 62.874 62.447 0.427 RESID 374 (F): CB 40.175 40.175 38.367 1.808 RESID 374 (F): H 8.792 8.792 8.398 0.394 RESID 375 (A): N 116.174 116.174 121.471 -5.297 RESID 375 (A): HA 3.653 3.653 4.160 -0.507 RESID 375 (A): C 178.979 178.979 178.794 0.185 RESID 375 (A): CA 54.699 54.699 54.879 -0.180 RESID 375 (A): CB 19.338 19.338 18.737 0.601 RESID 375 (A): H 7.781 7.781 8.505 -0.724 RESID 376 (S): N 109.577 109.577 112.989 -3.412 RESID 376 (S): HA 4.247 4.247 4.294 -0.047 RESID 376 (S): C 175.310 175.310 175.877 -0.567 RESID 376 (S): CA 60.568 60.568 61.225 -0.657 RESID 376 (S): CB 64.694 64.694 63.445 1.249 RESID 376 (S): H 7.909 7.909 8.003 -0.094 RESID 377 (N): N 114.898 114.898 117.892 -2.994 RESID 377 (N): HA 4.476 4.476 4.489 -0.013 RESID 377 (N): C 174.184 174.184 175.007 -0.823 RESID 377 (N): CA 54.752 54.752 54.393 0.359 RESID 377 (N): CB 40.661 40.661 39.584 1.077 RESID 377 (N): H 7.405 7.405 8.032 -0.627 RESID 378 (V): N 121.731 121.731 121.700 0.031 RESID 378 (V): HA 4.640 4.640 4.528 0.112 RESID 378 (V): C 174.265 174.265 174.434 -0.169 RESID 378 (V): CA 59.347 59.347 59.264 0.083 RESID 378 (V): CB 33.127 33.127 32.832 0.295 RESID 378 (V): H 7.633 7.633 7.894 -0.261 RESID 379 (P): HA 4.154 4.154 4.232 -0.078 RESID 379 (P): C 177.422 177.422 177.715 -0.293 RESID 379 (P): CA 66.261 66.261 65.044 1.217 RESID 379 (P): CB 32.322 32.322 31.980 0.342 RESID 380 (Y): N 116.348 116.348 118.094 -1.746 RESID 380 (Y): HA 3.864 3.864 4.171 -0.307 RESID 380 (Y): C 177.491 177.491 176.395 1.096 RESID 380 (Y): CA 62.069 62.069 60.600 1.469 RESID 380 (Y): CB 40.234 40.234 37.918 2.316 RESID 380 (Y): H 8.530 8.530 8.072 0.458 RESID 381 (F): N 115.378 115.378 116.645 -1.267 RESID 381 (F): HA 3.678 3.678 4.081 -0.403 RESID 381 (F): C 178.253 178.253 178.210 0.043 RESID 381 (F): CA 60.595 60.595 58.631 1.964 RESID 381 (F): CB 37.421 37.421 38.499 -1.079 RESID 381 (F): H 7.065 7.065 7.319 -0.254 RESID 382 (G): N 107.322 107.322 108.275 -0.953 RESID 382 (G): C 175.114 175.114 174.948 0.166 RESID 382 (G): CA 47.972 47.972 47.362 0.610 RESID 382 (G): H 8.176 8.176 8.541 -0.365 RESID 383 (N): N 116.030 116.030 116.148 -0.118 RESID 383 (N): HA 4.921 4.921 4.597 0.324 RESID 383 (N): C 175.370 175.370 175.482 -0.112 RESID 383 (N): CA 53.439 53.439 53.240 0.199 RESID 383 (N): CB 39.695 39.695 38.846 0.849 RESID 383 (N): H 7.458 7.458 7.571 -0.113 RESID 384 (R): N 123.074 123.074 121.111 1.963 RESID 384 (R): HA 4.751 4.751 4.739 0.012 RESID 384 (R): C 176.031 176.031 175.759 0.272 RESID 384 (R): CA 55.074 55.074 55.642 -0.568 RESID 384 (R): CB 31.074 31.074 30.126 0.948 RESID 384 (R): H 7.876 7.876 7.926 -0.050 RESID 385 (T): N 108.028 108.028 111.731 -3.703 RESID 385 (T): HA 4.590 4.590 4.560 0.030 RESID 385 (T): C 176.794 176.794 174.929 1.865 RESID 385 (T): CA 62.846 62.846 61.691 1.155 RESID 385 (T): CB 70.771 70.771 69.840 0.931 RESID 385 (T): H 7.778 7.778 8.081 -0.303 RESID 386 (S): N 119.570 119.570 116.087 3.483 RESID 386 (S): C 175.890 175.890 176.025 -0.135 RESID 386 (S): CA 58.671 58.671 56.768 1.903 RESID 386 (S): CB 64.604 64.604 64.737 -0.133 RESID 386 (S): H 8.386 8.386 7.911 0.475 RESID 387 (Q): HA 3.872 3.872 3.975 -0.103 RESID 387 (Q): C 178.290 178.290 178.177 0.113 RESID 387 (Q): CA 60.266 60.266 59.528 0.738 RESID 387 (Q): CB 28.349 28.349 28.894 -0.545 RESID 388 (E): N 116.821 116.821 117.626 -0.805 RESID 388 (E): HA 4.118 4.118 4.171 -0.053 RESID 388 (E): C 179.055 179.055 178.839 0.216 RESID 388 (E): CA 59.576 59.576 58.377 1.199 RESID 388 (E): CB 29.802 29.802 29.125 0.677 RESID 388 (E): H 8.851 8.851 8.667 0.184 RESID 389 (Q): N 116.070 116.070 117.836 -1.766 RESID 389 (Q): HA 4.336 4.336 4.198 0.138 RESID 389 (Q): C 177.801 177.801 178.026 -0.225 RESID 389 (Q): CA 57.647 57.647 58.376 -0.729 RESID 389 (Q): CB 29.677 29.677 28.601 1.076 RESID 389 (Q): H 7.634 7.634 8.305 -0.671 RESID 390 (S): N 113.349 113.349 112.087 1.262 RESID 390 (S): HA 4.217 4.217 4.682 -0.465 RESID 390 (S): C 174.713 174.713 175.560 -0.847 RESID 390 (S): CA 59.242 59.242 59.788 -0.546 RESID 390 (S): CB 65.382 65.382 63.926 1.456 RESID 390 (S): H 8.232 8.232 8.245 -0.013 RESID 391 (A): N 124.819 124.819 124.884 -0.065 RESID 391 (A): HA 3.716 3.716 3.781 -0.065 RESID 391 (A): C 180.395 180.395 179.235 1.160 RESID 391 (A): CA 55.690 55.690 55.003 0.687 RESID 391 (A): CB 18.320 18.320 18.060 0.260 RESID 391 (A): H 7.064 7.064 7.628 -0.564 RESID 392 (G): N 104.842 104.842 105.617 -0.775 RESID 392 (G): C 176.871 176.871 175.727 1.144 RESID 392 (G): CA 47.597 47.597 46.385 1.212 RESID 392 (G): H 8.290 8.290 8.376 -0.086 RESID 393 (W): N 122.918 122.918 120.300 2.618 RESID 393 (W): HA 4.754 4.754 4.693 0.061 RESID 393 (W): C 179.303 179.303 177.721 1.582 RESID 393 (W): CA 59.469 59.469 57.287 2.182 RESID 393 (W): CB 30.214 30.214 28.439 1.775 RESID 393 (W): H 8.078 8.078 7.380 0.698 RESID 394 (K): N 123.722 123.722 120.530 3.192 RESID 394 (K): HA 3.394 3.394 3.353 0.041 RESID 394 (K): C 179.354 179.354 178.647 0.707 RESID 394 (K): CA 60.863 60.863 59.933 0.930 RESID 394 (K): CB 31.732 31.732 31.245 0.487 RESID 394 (K): H 7.719 7.719 7.499 0.220 RESID 395 (N): N 118.036 118.036 118.155 -0.119 RESID 395 (N): HA 4.255 4.255 4.401 -0.146 RESID 395 (N): C 178.194 178.194 177.392 0.802 RESID 395 (N): CA 56.763 56.763 56.097 0.666 RESID 395 (N): CB 38.798 38.798 38.024 0.774 RESID 395 (N): H 7.679 7.679 7.833 -0.154 RESID 396 (S): N 117.816 117.816 116.405 1.411 RESID 396 (S): HA 4.119 4.119 4.165 -0.046 RESID 396 (S): C 177.682 177.682 176.452 1.230 RESID 396 (S): CA 63.167 63.167 62.187 0.980 RESID 396 (S): CB 62.449 62.449 63.380 -0.931 RESID 396 (S): H 8.228 8.228 7.522 0.706 RESID 397 (I): N 125.811 125.811 123.136 2.675 RESID 397 (I): HA 3.253 3.253 3.848 -0.595 RESID 397 (I): C 176.616 176.616 177.791 -1.175 RESID 397 (I): CA 67.027 67.027 65.542 1.485 RESID 397 (I): CB 38.318 38.318 37.831 0.487 RESID 397 (I): H 8.036 8.036 7.708 0.328 RESID 398 (R): N 118.284 118.284 118.427 -0.143 RESID 398 (R): HA 3.642 3.642 3.845 -0.203 RESID 398 (R): C 179.268 179.268 178.751 0.517 RESID 398 (R): CA 60.890 60.890 58.973 1.917 RESID 398 (R): CB 30.236 30.236 29.299 0.937 RESID 398 (R): H 7.799 7.799 8.467 -0.668 RESID 399 (H): N 118.053 118.053 119.785 -1.732 RESID 399 (H): HA 4.320 4.320 4.267 0.053 RESID 399 (H): C 177.716 177.716 176.516 1.200 RESID 399 (H): CA 59.335 59.335 59.231 0.104 RESID 399 (H): CB 30.475 30.475 29.699 0.776 RESID 399 (H): H 8.589 8.589 8.477 0.112 RESID 400 (N): N 117.586 117.586 115.410 2.176 RESID 400 (N): HA 4.237 4.237 4.396 -0.159 RESID 400 (N): C 177.187 177.187 177.327 -0.140 RESID 400 (N): CA 57.995 57.995 55.446 2.549 RESID 400 (N): CB 40.893 40.893 38.770 2.123 RESID 400 (N): H 7.942 7.942 7.857 0.085 RESID 401 (L): N 119.911 119.911 119.320 0.591 RESID 401 (L): HA 3.774 3.774 3.625 0.149 RESID 401 (L): C 176.779 176.779 178.077 -1.298 RESID 401 (L): CA 57.728 57.728 57.573 0.155 RESID 401 (L): CB 40.896 40.896 41.103 -0.207 RESID 401 (L): H 7.932 7.932 8.335 -0.403 RESID 402 (S): N 109.619 109.619 111.491 -1.872 RESID 402 (S): HA 4.464 4.464 4.322 0.142 RESID 402 (S): C 175.363 175.363 174.635 0.728 RESID 402 (S): CA 60.319 60.319 59.882 0.437 RESID 402 (S): CB 64.724 64.724 63.153 1.571 RESID 402 (S): H 7.136 7.136 7.615 -0.479 RESID 403 (L): N 121.043 121.043 121.291 -0.248 RESID 403 (L): HA 4.285 4.285 4.237 0.048 RESID 403 (L): C 177.566 177.566 177.099 0.467 RESID 403 (L): CA 56.110 56.110 55.620 0.490 RESID 403 (L): CB 43.809 43.809 42.862 0.947 RESID 403 (L): H 7.454 7.454 7.286 0.168 RESID 404 (H): HA 4.762 4.762 4.797 -0.035 RESID 404 (H): CB 30.214 30.214 31.965 -1.751 RESID 405 (S): HA 4.437 4.437 4.524 -0.087 RESID 405 (S): C 174.325 174.325 174.565 -0.240 RESID 405 (S): CA 59.944 59.944 58.858 1.086 RESID 405 (S): CB 63.285 63.285 63.263 0.022 RESID 406 (R): N 119.643 119.643 120.090 -0.447 RESID 406 (R): HA 3.985 3.985 4.317 -0.332 RESID 406 (R): C 175.091 175.091 174.988 0.103 RESID 406 (R): CA 57.995 57.995 57.253 0.742 RESID 406 (R): CB 31.313 31.313 31.010 0.303 RESID 406 (R): H 7.695 7.695 8.378 -0.683 RESID 407 (F): N 117.424 117.424 120.827 -3.403 RESID 407 (F): HA 5.638 5.638 4.803 0.835 RESID 407 (F): C 174.790 174.790 173.494 1.296 RESID 407 (F): CA 55.663 55.663 56.484 -0.822 RESID 407 (F): CB 42.091 42.091 41.900 0.191 RESID 407 (F): H 8.113 8.113 7.466 0.647 RESID 408 (M): N 120.470 120.470 123.086 -2.616 RESID 408 (M): HA 4.962 4.962 4.478 0.484 RESID 408 (M): CA 54.491 54.491 53.854 0.637 RESID 408 (M): CB 37.012 37.012 36.406 0.606 RESID 408 (M): H 9.525 9.525 8.081 1.444 RESID 409 (R): N 124.783 124.783 120.240 4.543 RESID 409 (R): HA 4.233 4.233 4.673 -0.440 RESID 409 (R): CA 54.491 54.491 54.548 -0.057 RESID 409 (R): CB 31.509 31.509 32.474 -0.965 RESID 409 (R): H 8.207 8.207 8.067 0.140 RESID 410 (I): N 125.761 125.761 123.533 2.228 RESID 410 (I): HA 4.219 4.219 4.438 -0.219 RESID 410 (I): CA 59.994 59.994 59.601 0.393 RESID 410 (I): CB 39.601 39.601 40.681 -1.080 RESID 410 (I): H 8.898 8.898 8.050 0.848 RESID 411 (Q): N 124.638 124.638 127.381 -2.743 RESID 411 (Q): HA 4.492 4.492 4.491 0.001 RESID 411 (Q): C 175.363 175.363 174.936 0.427 RESID 411 (Q): CA 55.662 55.662 55.407 0.255 RESID 411 (Q): CB 30.834 30.834 29.359 1.475 RESID 411 (Q): H 8.484 8.484 8.519 -0.035 RESID 412 (N): N 121.426 121.426 122.886 -1.460 RESID 412 (N): HA 4.715 4.715 5.027 -0.312 RESID 412 (N): C 175.040 175.040 174.961 0.079 RESID 412 (N): CA 53.359 53.359 53.620 -0.261 RESID 412 (N): CB 39.636 39.636 38.786 0.850 RESID 412 (N): H 8.490 8.490 8.692 -0.202 RESID 413 (E): N 121.627 121.627 121.142 0.485 RESID 413 (E): HA 4.312 4.312 4.529 -0.217 RESID 413 (E): C 176.948 176.948 176.464 0.484 RESID 413 (E): CA 57.164 57.164 56.635 0.529 RESID 413 (E): CB 30.355 30.355 30.338 0.017 RESID 413 (E): H 8.599 8.599 9.050 -0.451 RESID 414 (G): N 109.886 109.886 108.239 1.647 RESID 414 (G): C 174.022 174.022 172.723 1.299 RESID 414 (G): CA 45.346 45.346 44.664 0.682 RESID 414 (G): H 8.361 8.361 7.761 0.600 RESID 415 (A): N 123.964 123.964 122.632 1.332 RESID 415 (A): HA 4.305 4.305 4.319 -0.014 RESID 415 (A): C 178.680 178.680 177.106 1.574 RESID 415 (A): CA 53.090 53.090 52.294 0.797 RESID 415 (A): CB 19.278 19.278 19.009 0.269 RESID 415 (A): H 8.303 8.303 8.204 0.099 RESID 416 (G): N 108.791 108.791 109.831 -1.040 RESID 416 (G): C 174.696 174.696 173.185 1.511 RESID 416 (G): CA 45.989 45.989 45.156 0.833 RESID 416 (G): H 8.490 8.490 8.201 0.289 RESID 417 (K): N 119.953 119.953 119.917 0.036 RESID 417 (K): HA 4.348 4.348 3.902 0.446 RESID 417 (K): C 176.718 176.718 176.113 0.605 RESID 417 (K): CA 56.258 56.258 58.279 -2.021 RESID 417 (K): CB 33.049 33.049 31.606 1.443 RESID 417 (K): H 8.068 8.068 8.352 -0.284 RESID 418 (S): N 116.367 116.367 112.715 3.652 RESID 418 (S): HA 4.470 4.470 4.425 0.045 RESID 418 (S): C 173.638 173.638 172.779 0.859 RESID 418 (S): CA 58.544 58.544 58.678 -0.134 RESID 418 (S): CB 64.604 64.604 65.076 -0.472 RESID 418 (S): H 8.139 8.139 8.166 -0.027 RESID 419 (S): N 116.861 116.861 118.172 -1.311 RESID 419 (S): HA 4.698 4.698 4.621 0.077 RESID 419 (S): C 174.344 174.344 172.784 1.560 RESID 419 (S): CA 58.456 58.456 57.899 0.557 RESID 419 (S): CB 65.442 65.442 64.739 0.703 RESID 419 (S): H 8.096 8.096 7.814 0.282 RESID 420 (W): N 121.956 121.956 122.052 -0.096 RESID 420 (W): HA 4.731 4.731 5.462 -0.731 RESID 420 (W): C 175.034 175.034 173.971 1.063 RESID 420 (W): CA 57.007 57.007 55.445 1.562 RESID 420 (W): CB 32.803 32.803 31.504 1.299 RESID 420 (W): H 8.526 8.526 8.438 0.088 RESID 421 (W): HA 5.300 5.300 5.153 0.147 RESID 421 (W): CA 57.081 57.081 56.438 0.643 RESID 421 (W): CB 31.509 31.509 32.496 -0.987 RESID 422 (V): N 112.446 112.446 114.559 -2.113 RESID 422 (V): HA 5.206 5.206 4.273 0.933 RESID 422 (V): C 176.095 176.095 174.265 1.830 RESID 422 (V): CA 59.302 59.302 59.253 0.049 RESID 422 (V): CB 37.335 37.335 35.392 1.943 RESID 422 (V): H 8.947 8.947 8.162 0.785 RESID 423 (I): N 121.997 121.997 120.763 1.234 RESID 423 (I): HA 4.552 4.552 4.544 0.008 RESID 423 (I): C 175.733 175.733 176.058 -0.325 RESID 423 (I): CA 61.023 61.023 61.162 -0.139 RESID 423 (I): CB 38.977 38.977 38.700 0.277 RESID 423 (I): H 8.792 8.792 8.117 0.675 RESID 424 (N): N 126.653 126.653 126.184 0.469 RESID 424 (N): HA 4.761 4.761 4.770 -0.009 RESID 424 (N): C 174.915 174.915 175.323 -0.408 RESID 424 (N): CA 50.931 50.931 51.299 -0.368 RESID 424 (N): CB 39.277 39.277 39.748 -0.471 RESID 424 (N): H 8.744 8.744 8.618 0.126 RESID 425 (P): HA 4.363 4.363 4.394 -0.031 RESID 425 (P): C 176.912 176.912 177.567 -0.655 RESID 425 (P): CA 64.066 64.066 65.219 -1.153 RESID 425 (P): CB 32.750 32.750 31.832 0.918 RESID 426 (D): N 118.148 118.148 119.260 -1.112 RESID 426 (D): HA 4.623 4.623 4.661 -0.038 RESID 426 (D): C 175.814 175.814 176.013 -0.199 RESID 426 (D): CA 54.511 54.511 55.690 -1.179 RESID 426 (D): CB 41.552 41.552 40.623 0.929 RESID 426 (D): H 7.864 7.864 8.076 -0.212 RESID 427 (A): N 123.416 123.416 119.474 3.942 RESID 427 (A): HA 4.239 4.239 4.666 -0.427 RESID 427 (A): C 177.400 177.400 175.502 1.898 RESID 427 (A): CA 52.581 52.581 51.812 0.769 RESID 427 (A): CB 19.398 19.398 20.141 -0.743 RESID 427 (A): H 7.550 7.550 7.743 -0.193 RESID 428 (K): N 121.997 121.997 120.668 1.329 RESID 428 (K): HA 4.580 4.580 4.538 0.042 RESID 428 (K): C 174.607 174.607 174.816 -0.209 RESID 428 (K): CA 54.491 54.491 53.834 0.658 RESID 428 (K): CB 32.803 32.803 31.358 1.445 RESID 428 (K): H 8.124 8.124 7.261 0.863 RESID 429 (P): HA 4.426 4.426 4.530 -0.104 RESID 429 (P): C 177.695 177.695 176.640 1.055 RESID 429 (P): CA 63.719 63.719 62.380 1.339 RESID 429 (P): CB 32.391 32.391 32.071 0.320 RESID 430 (G): N 109.390 109.390 110.184 -0.794 RESID 430 (G): C 174.142 174.142 174.452 -0.310 RESID 430 (G): CA 45.426 45.426 44.971 0.455 RESID 430 (G): H 8.477 8.477 8.517 -0.040 RESID 431 (R): N 120.364 120.364 121.744 -1.380 RESID 431 (R): HA 4.343 4.343 4.570 -0.227 RESID 431 (R): C 176.022 176.022 174.618 1.404 RESID 431 (R): CA 56.065 56.065 55.957 0.108 RESID 431 (R): CB 31.193 31.193 30.201 0.993 RESID 431 (R): H 8.153 8.153 8.154 -0.001 RESID 432 (N): N 121.167 121.167 122.055 -0.888 RESID 432 (N): HA 4.976 4.976 4.896 0.080 RESID 432 (N): CA 51.578 51.578 51.941 -0.363 RESID 432 (N): CB 39.277 39.277 39.331 -0.054 RESID 432 (N): H 8.574 8.574 8.419 0.155 RESID 433 (P): HA 4.426 4.426 4.697 -0.271 RESID 433 (P): C 177.031 177.031 176.715 0.316 RESID 433 (P): CA 63.692 63.692 62.584 1.108 RESID 433 (P): CB 32.391 32.391 32.791 -0.400 RESID 434 (R): N 120.613 120.613 124.490 -3.877 RESID 434 (R): HA 4.339 4.339 4.389 -0.050 RESID 434 (R): C 176.513 176.513 176.422 0.091 RESID 434 (R): CA 56.562 56.562 55.774 0.788 RESID 434 (R): CB 30.954 30.954 28.478 2.476 RESID 434 (R): H 8.327 8.327 8.555 -0.228 RESID 435 (R): N 122.190 122.190 124.547 -2.357 RESID 435 (R): HA 4.344 4.344 4.362 -0.018 RESID 435 (R): C 176.266 176.266 176.307 -0.041 RESID 435 (R): CA 56.351 56.351 56.049 0.302 RESID 435 (R): CB 31.119 31.119 30.774 0.344 RESID 435 (R): H 8.243 8.243 8.180 0.063 RESID 436 (Q): N 122.119 122.119 118.566 3.553 RESID 436 (Q): HA 4.342 4.342 4.172 0.170 RESID 436 (Q): C 176.022 176.022 175.359 0.663 RESID 436 (Q): CA 56.039 56.039 56.226 -0.187 RESID 436 (Q): CB 29.816 29.816 28.782 1.034 RESID 436 (Q): H 8.431 8.431 8.355 0.076 RESID 437 (R): N 122.860 122.860 123.996 -1.136 RESID 437 (R): HA 4.338 4.338 4.588 -0.250 RESID 437 (R): C 176.402 176.402 176.330 0.072 RESID 437 (R): CA 56.629 56.629 56.542 0.087 RESID 437 (R): CB 31.074 31.074 30.950 0.124 RESID 437 (R): H 8.480 8.480 8.408 0.072 RESID 438 (S): N 117.240 117.240 113.065 4.175 RESID 438 (S): HA 4.467 4.467 4.178 0.289 RESID 438 (S): C 174.389 174.389 173.854 0.535 RESID 438 (S): CA 58.522 58.522 59.397 -0.875 RESID 438 (S): CB 64.364 64.364 62.703 1.661 RESID 438 (S): H 8.390 8.390 8.344 0.046 RESID 439 (A): N 126.108 126.108 123.414 2.694 RESID 439 (A): HA 4.399 4.399 4.341 0.058 RESID 439 (A): C 177.887 177.887 176.596 1.291 RESID 439 (A): CA 52.984 52.984 53.215 -0.231 RESID 439 (A): CB 19.757 19.757 19.260 0.497 RESID 439 (A): H 8.446 8.446 8.424 0.022 RESID 440 (T): N 112.958 112.958 112.330 0.628 RESID 440 (T): HA 4.339 4.339 4.088 0.251 RESID 440 (T): C 174.432 174.432 174.262 0.170 RESID 440 (T): CA 61.989 61.989 62.996 -1.007 RESID 440 (T): CB 70.292 70.292 67.934 2.358 RESID 440 (T): H 8.090 8.090 8.388 -0.298 RESID 441 (L): N 124.863 124.863 123.715 1.148 RESID 441 (L): HA 4.397 4.397 4.546 -0.149 RESID 441 (L): C 176.342 176.342 177.544 -1.202 RESID 441 (L): CA 55.503 55.503 56.287 -0.784 RESID 441 (L): CB 42.630 42.630 42.706 -0.076 RESID 441 (L): H 8.232 8.232 7.973 0.259 N HA C CA CB H RESID 344 (W): 4.791 0.168 -1.070 -0.768 -0.812 1.735 RESID 345 (G): 5.192 ----- -0.449 -0.634 ----- -0.373 RESID 346 (A): -4.558 -0.774 3.129 2.016 0.935 0.045 RESID 347 (E): -2.794 -0.516 1.215 2.965 -3.225 0.368 RESID 348 (S): 4.046 -0.362 0.168 1.685 1.606 0.394 RESID 349 (Y): -5.583 -0.283 1.382 2.398 1.922 -0.558 RESID 350 (S): -2.063 -0.264 0.762 1.207 0.583 -0.017 RESID 351 (D): -0.511 -0.010 1.535 -0.031 0.413 -0.174 RESID 352 (L): 2.205 0.042 -0.919 0.635 1.666 0.460 RESID 353 (I): -0.292 -0.283 -0.282 0.534 0.469 -0.179 RESID 354 (A): -2.946 0.051 -0.058 0.439 -0.052 -0.123 RESID 355 (K): -0.202 -0.131 0.035 1.156 0.904 0.108 RESID 356 (A): 1.673 -0.635 2.298 0.156 -0.240 0.310 RESID 357 (L): -0.927 -0.070 0.443 1.466 0.547 -0.066 RESID 358 (K): -0.923 -0.001 -2.296 -1.539 0.381 -0.793 RESID 359 (S): 0.750 0.028 -0.900 -0.687 0.744 -0.192 RESID 360 (T): -3.589 0.075 2.494 -0.856 3.499 -0.394 RESID 361 (F): -1.049 0.279 1.192 0.280 -0.522 1.351 RESID 362 (D): -1.136 -0.048 0.942 -1.755 0.088 0.050 RESID 363 (G): 1.951 ----- 0.500 1.502 ----- -0.369 RESID 364 (R): -3.781 1.362 1.646 -1.026 1.933 -0.739 RESID 365 (M): -1.968 0.393 1.961 2.943 3.908 0.875 RESID 366 (R): -1.569 0.224 1.296 0.448 1.543 0.194 RESID 367 (L): -1.090 -0.471 0.256 1.361 -0.139 0.456 RESID 368 (N): -6.032 -0.487 0.667 0.393 0.555 -0.135 RESID 369 (E): -2.448 0.116 1.046 -0.133 0.394 -0.847 RESID 370 (I): 3.725 0.072 0.592 0.685 0.445 -0.140 RESID 371 (Y): -0.499 0.076 -0.614 -2.500 -0.404 0.627 RESID 372 (N): -2.462 -0.063 0.257 -0.105 0.490 -0.421 RESID 373 (W): 0.549 -0.306 1.751 1.108 0.432 0.153 RESID 374 (F): 3.944 -0.328 -1.085 0.427 1.808 0.394 RESID 375 (A): -5.297 -0.507 0.185 -0.180 0.601 -0.724 RESID 376 (S): -3.412 -0.047 -0.567 -0.657 1.249 -0.094 RESID 377 (N): -2.994 -0.013 -0.823 0.359 1.077 -0.627 RESID 378 (V): 0.031 0.112 -0.169 0.083 0.295 -0.261 RESID 379 (P): ----- -0.078 -0.293 1.217 0.342 ----- RESID 380 (Y): -1.746 -0.307 1.096 1.469 2.316 0.458 RESID 381 (F): -1.267 -0.403 0.043 1.964 -1.079 -0.254 RESID 382 (G): -0.953 ----- 0.166 0.610 ----- -0.365 RESID 383 (N): -0.118 0.324 -0.112 0.199 0.849 -0.113 RESID 384 (R): 1.963 0.012 0.272 -0.568 0.948 -0.050 RESID 385 (T): -3.703 0.030 1.865 1.155 0.931 -0.303 RESID 386 (S): 3.483 ----- -0.135 1.903 -0.133 0.475 RESID 387 (Q): ----- -0.103 0.113 0.738 -0.545 ----- RESID 388 (E): -0.805 -0.053 0.216 1.199 0.677 0.184 RESID 389 (Q): -1.766 0.138 -0.225 -0.729 1.076 -0.671 RESID 390 (S): 1.262 -0.465 -0.847 -0.546 1.456 -0.013 RESID 391 (A): -0.065 -0.065 1.160 0.687 0.260 -0.564 RESID 392 (G): -0.775 ----- 1.144 1.212 ----- -0.086 RESID 393 (W): 2.618 0.061 1.582 2.182 1.775 0.698 RESID 394 (K): 3.192 0.041 0.707 0.930 0.487 0.220 RESID 395 (N): -0.119 -0.146 0.802 0.666 0.774 -0.154 RESID 396 (S): 1.411 -0.046 1.230 0.980 -0.931 0.706 RESID 397 (I): 2.675 -0.595 -1.175 1.485 0.487 0.328 RESID 398 (R): -0.143 -0.203 0.517 1.917 0.937 -0.668 RESID 399 (H): -1.732 0.053 1.200 0.104 0.776 0.112 RESID 400 (N): 2.176 -0.159 -0.140 2.549 2.123 0.085 RESID 401 (L): 0.591 0.149 -1.298 0.155 -0.207 -0.403 RESID 402 (S): -1.872 0.142 0.728 0.437 1.571 -0.479 RESID 403 (L): -0.248 0.048 0.467 0.490 0.947 0.168 RESID 404 (H): ----- -0.035 ----- ----- -1.751 ----- RESID 405 (S): ----- -0.087 -0.240 1.086 0.022 ----- RESID 406 (R): -0.447 -0.332 0.103 0.742 0.303 -0.683 RESID 407 (F): -3.403 0.835 1.296 -0.822 0.191 0.647 RESID 408 (M): -2.616 0.484 ----- 0.637 0.606 1.444 RESID 409 (R): 4.543 -0.440 ----- -0.057 -0.965 0.140 RESID 410 (I): 2.228 -0.219 ----- 0.393 -1.080 0.848 RESID 411 (Q): -2.743 0.001 0.427 0.255 1.475 -0.035 RESID 412 (N): -1.460 -0.312 0.079 -0.261 0.850 -0.202 RESID 413 (E): 0.485 -0.217 0.484 0.529 0.017 -0.451 RESID 414 (G): 1.647 ----- 1.299 0.682 ----- 0.600 RESID 415 (A): 1.332 -0.014 1.574 0.797 0.269 0.099 RESID 416 (G): -1.040 ----- 1.511 0.833 ----- 0.289 RESID 417 (K): 0.036 0.446 0.605 -2.021 1.443 -0.284 RESID 418 (S): 3.652 0.045 0.859 -0.134 -0.472 -0.027 RESID 419 (S): -1.311 0.077 1.560 0.557 0.703 0.282 RESID 420 (W): -0.096 -0.731 1.063 1.562 1.299 0.088 RESID 421 (W): ----- 0.147 ----- 0.643 -0.987 ----- RESID 422 (V): -2.113 0.933 1.830 0.049 1.943 0.785 RESID 423 (I): 1.234 0.008 -0.325 -0.139 0.277 0.675 RESID 424 (N): 0.469 -0.009 -0.408 -0.368 -0.471 0.126 RESID 425 (P): ----- -0.031 -0.655 -1.153 0.918 ----- RESID 426 (D): -1.112 -0.038 -0.199 -1.179 0.929 -0.212 RESID 427 (A): 3.942 -0.427 1.898 0.769 -0.743 -0.193 RESID 428 (K): 1.329 0.042 -0.209 0.658 1.445 0.863 RESID 429 (P): ----- -0.104 1.055 1.339 0.320 ----- RESID 430 (G): -0.794 ----- -0.310 0.455 ----- -0.040 RESID 431 (R): -1.380 -0.227 1.404 0.108 0.993 -0.001 RESID 432 (N): -0.888 0.080 ----- -0.363 -0.054 0.155 RESID 433 (P): ----- -0.271 0.316 1.108 -0.400 ----- RESID 434 (R): -3.877 -0.050 0.091 0.788 2.476 -0.228 RESID 435 (R): -2.357 -0.018 -0.041 0.302 0.344 0.063 RESID 436 (Q): 3.553 0.170 0.663 -0.187 1.034 0.076 RESID 437 (R): -1.136 -0.250 0.072 0.087 0.124 0.072 RESID 438 (S): 4.175 0.289 0.535 -0.875 1.661 0.046 RESID 439 (A): 2.694 0.058 1.291 -0.231 0.497 0.022 RESID 440 (T): 0.628 0.251 0.170 -1.007 2.358 -0.298 RESID 441 (L): 1.148 -0.149 -1.202 -0.784 -0.076 0.259 DATA CS_STAT_INFO N RMS: 2.495 ppm Count: 90 Average Difference: 0.210 +/- 2.500 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 91 Average Difference: 0.047 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 93 Average Difference: -0.428 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 98 Average Difference: -0.424 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 92 Average Difference: -0.595 +/- 1.049 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 90 Average Difference: -0.050 +/- 0.487 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 4.209 -0.168 RESID 343 (P): C 174.172 174.172 175.126 -0.954 RESID 343 (P): CA 65.174 65.174 63.430 1.744 RESID 343 (P): CB 32.480 32.480 30.078 2.402 RESID 344 (W): N 122.425 122.425 117.846 4.579 RESID 344 (W): HA 4.372 4.372 4.502 -0.130 RESID 344 (W): C 174.887 174.887 174.981 -0.094 RESID 344 (W): CA 56.991 56.991 57.278 -0.287 RESID 344 (W): CB 28.513 28.513 30.557 -2.044 RESID 344 (W): H 9.033 9.033 7.666 1.367 RESID 345 (G): N 111.841 111.841 108.374 3.467 RESID 345 (G): C 172.529 172.529 172.963 -0.434 RESID 345 (G): CA 44.033 44.033 45.298 -1.265 RESID 345 (G): H 6.908 6.908 7.154 -0.245 RESID 346 (A): N 121.121 121.121 121.936 -0.815 RESID 346 (A): HA 4.039 4.039 4.621 -0.582 RESID 346 (A): C 179.149 179.149 177.513 1.636 RESID 346 (A): CA 53.734 53.734 52.599 1.135 RESID 346 (A): CB 19.817 19.817 19.689 0.128 RESID 346 (A): H 8.381 8.381 8.361 0.020 RESID 347 (E): N 117.999 117.999 119.191 -1.192 RESID 347 (E): HA 4.317 4.317 4.324 -0.007 RESID 347 (E): C 176.616 176.616 177.012 -0.396 RESID 347 (E): CA 58.317 58.317 57.036 1.281 RESID 347 (E): CB 31.133 31.133 29.971 1.162 RESID 347 (E): H 8.740 8.740 8.580 0.160 RESID 348 (S): N 118.274 118.274 116.700 1.574 RESID 348 (S): HA 4.779 4.779 5.256 -0.477 RESID 348 (S): C 175.933 175.933 175.921 0.012 RESID 348 (S): CA 57.600 57.600 57.664 -0.064 RESID 348 (S): CB 66.145 66.145 65.056 1.089 RESID 348 (S): H 9.103 9.103 8.377 0.726 RESID 349 (Y): N 118.026 118.026 123.847 -5.821 RESID 349 (Y): HA 4.141 4.141 4.532 -0.391 RESID 349 (Y): C 179.191 179.191 177.912 1.279 RESID 349 (Y): CA 65.365 65.365 63.536 1.829 RESID 349 (Y): CB 40.294 40.294 38.002 2.292 RESID 349 (Y): H 9.172 9.172 9.699 -0.527 RESID 350 (S): N 112.002 112.002 114.276 -2.274 RESID 350 (S): HA 3.925 3.925 4.237 -0.312 RESID 350 (S): C 177.172 177.172 176.409 0.763 RESID 350 (S): CA 63.141 63.141 62.779 0.362 RESID 350 (S): CB 62.908 62.908 62.293 0.615 RESID 350 (S): H 8.542 8.542 8.778 -0.236 RESID 351 (D): N 122.398 122.398 121.847 0.551 RESID 351 (D): HA 4.390 4.390 4.488 -0.098 RESID 351 (D): C 179.798 179.798 178.591 1.207 RESID 351 (D): CA 57.647 57.647 57.400 0.247 RESID 351 (D): CB 40.893 40.893 40.578 0.315 RESID 351 (D): H 8.115 8.115 8.368 -0.253 RESID 352 (L): N 121.671 121.671 120.351 1.320 RESID 352 (L): HA 3.855 3.855 3.929 -0.075 RESID 352 (L): C 177.708 177.708 178.834 -1.126 RESID 352 (L): CA 57.995 57.995 57.316 0.680 RESID 352 (L): CB 43.408 43.408 41.871 1.537 RESID 352 (L): H 8.079 8.079 8.103 -0.024 RESID 353 (I): N 119.449 119.449 119.887 -0.438 RESID 353 (I): HA 3.314 3.314 3.395 -0.081 RESID 353 (I): C 177.400 177.400 177.525 -0.125 RESID 353 (I): CA 66.196 66.196 65.600 0.596 RESID 353 (I): CB 38.139 38.139 37.346 0.792 RESID 353 (I): H 8.636 8.636 8.841 -0.205 RESID 354 (A): N 119.386 119.386 122.005 -2.619 RESID 354 (A): HA 4.019 4.019 3.989 0.030 RESID 354 (A): C 179.081 179.081 179.339 -0.258 RESID 354 (A): CA 56.039 56.039 55.538 0.501 RESID 354 (A): CB 17.961 17.961 18.021 -0.060 RESID 354 (A): H 8.071 8.071 8.058 0.013 RESID 355 (K): N 118.475 118.475 118.406 0.069 RESID 355 (K): HA 3.622 3.622 3.796 -0.174 RESID 355 (K): C 178.484 178.484 178.400 0.084 RESID 355 (K): CA 60.220 60.220 58.651 1.569 RESID 355 (K): CB 33.049 33.049 32.187 0.862 RESID 355 (K): H 7.467 7.467 7.268 0.199 RESID 356 (A): N 123.300 123.300 121.768 1.532 RESID 356 (A): HA 1.794 1.794 2.051 -0.257 RESID 356 (A): C 181.060 181.060 178.650 2.410 RESID 356 (A): CA 54.431 54.431 54.055 0.376 RESID 356 (A): CB 17.520 17.520 17.712 -0.192 RESID 356 (A): H 7.394 7.394 7.186 0.208 RESID 357 (L): N 119.048 119.048 119.636 -0.588 RESID 357 (L): HA 3.763 3.763 4.087 -0.324 RESID 357 (L): C 179.849 179.849 179.395 0.454 RESID 357 (L): CA 58.933 58.933 57.464 1.469 RESID 357 (L): CB 41.432 41.432 41.026 0.406 RESID 357 (L): H 8.157 8.157 8.278 -0.121 RESID 358 (K): N 117.047 117.047 118.189 -1.142 RESID 358 (K): HA 4.202 4.202 4.223 -0.021 RESID 358 (K): C 177.102 177.102 179.407 -2.305 RESID 358 (K): CA 57.995 57.995 58.934 -0.939 RESID 358 (K): CB 32.451 32.451 31.923 0.528 RESID 358 (K): H 8.030 8.030 8.495 -0.465 RESID 359 (S): N 114.984 114.984 113.548 1.436 RESID 359 (S): HA 4.404 4.404 4.423 -0.019 RESID 359 (S): C 174.525 174.525 175.408 -0.883 RESID 359 (S): CA 60.318 60.318 61.024 -0.706 RESID 359 (S): CB 64.125 64.125 63.552 0.573 RESID 359 (S): H 7.677 7.677 7.863 -0.186 RESID 360 (T): N 112.795 112.795 115.698 -2.903 RESID 360 (T): HA 4.799 4.799 4.620 0.179 RESID 360 (T): C 175.953 175.953 173.696 2.257 RESID 360 (T): CA 60.587 60.587 61.471 -0.883 RESID 360 (T): CB 72.208 72.208 68.353 3.855 RESID 360 (T): H 7.314 7.314 7.922 -0.608 RESID 361 (F): N 121.665 121.665 123.171 -1.506 RESID 361 (F): HA 4.439 4.439 4.316 0.123 RESID 361 (F): C 176.895 176.895 175.388 1.507 RESID 361 (F): CA 60.533 60.533 60.492 0.042 RESID 361 (F): CB 38.977 38.977 39.433 -0.456 RESID 361 (F): H 8.885 8.885 7.782 1.103 RESID 362 (D): N 115.767 115.767 118.189 -2.422 RESID 362 (D): HA 4.477 4.477 4.695 -0.218 RESID 362 (D): C 177.384 177.384 176.263 1.121 RESID 362 (D): CA 52.796 52.796 55.148 -2.353 RESID 362 (D): CB 40.833 40.833 41.206 -0.373 RESID 362 (D): H 8.132 8.132 8.300 -0.168 RESID 363 (G): N 110.670 110.670 108.599 2.071 RESID 363 (G): C 173.237 173.237 173.171 0.066 RESID 363 (G): CA 46.605 46.605 45.419 1.185 RESID 363 (G): H 7.823 7.823 8.327 -0.504 RESID 364 (R): N 114.890 114.890 119.243 -4.353 RESID 364 (R): HA 5.625 5.625 4.483 1.142 RESID 364 (R): C 175.916 175.916 174.330 1.586 RESID 364 (R): CA 53.868 53.868 55.187 -1.319 RESID 364 (R): CB 34.307 34.307 32.015 2.292 RESID 364 (R): H 7.269 7.269 7.844 -0.575 RESID 365 (M): N 118.995 118.995 121.265 -2.270 RESID 365 (M): HA 5.059 5.059 4.952 0.107 RESID 365 (M): C 176.445 176.445 174.291 2.154 RESID 365 (M): CA 56.977 56.977 54.554 2.423 RESID 365 (M): CB 40.577 40.577 37.781 2.796 RESID 365 (M): H 8.714 8.714 8.266 0.448 RESID 366 (R): N 121.877 121.877 122.222 -0.345 RESID 366 (R): HA 4.769 4.769 4.879 -0.110 RESID 366 (R): C 178.544 178.544 177.321 1.223 RESID 366 (R): CA 55.396 55.396 54.854 0.542 RESID 366 (R): CB 31.672 31.672 31.055 0.617 RESID 366 (R): H 9.010 9.010 9.631 -0.621 RESID 367 (L): N 123.889 123.889 123.362 0.527 RESID 367 (L): HA 3.578 3.578 3.690 -0.112 RESID 367 (L): C 177.691 177.691 177.502 0.189 RESID 367 (L): CA 59.229 59.229 58.154 1.075 RESID 367 (L): CB 41.867 41.867 41.723 0.144 RESID 367 (L): H 9.188 9.188 8.951 0.237 RESID 368 (N): N 112.003 112.003 116.717 -4.714 RESID 368 (N): HA 4.139 4.139 4.583 -0.444 RESID 368 (N): C 177.997 177.997 177.718 0.279 RESID 368 (N): CA 56.656 56.656 56.924 -0.268 RESID 368 (N): CB 38.019 38.019 37.632 0.387 RESID 368 (N): H 8.495 8.495 8.699 -0.204 RESID 369 (E): N 118.127 118.127 120.936 -2.809 RESID 369 (E): HA 4.217 4.217 4.158 0.059 RESID 369 (E): C 179.542 179.542 178.919 0.623 RESID 369 (E): CA 59.243 59.243 59.115 0.128 RESID 369 (E): CB 29.696 29.696 29.599 0.097 RESID 369 (E): H 7.138 7.138 7.400 -0.262 RESID 370 (I): N 124.298 124.298 121.147 3.151 RESID 370 (I): HA 3.856 3.856 3.635 0.221 RESID 370 (I): C 179.098 179.098 178.410 0.688 RESID 370 (I): CA 66.383 66.383 65.632 0.751 RESID 370 (I): CB 38.318 38.318 37.656 0.662 RESID 370 (I): H 7.828 7.828 8.344 -0.516 RESID 371 (Y): N 117.604 117.604 118.120 -0.516 RESID 371 (Y): HA 4.594 4.594 4.442 0.152 RESID 371 (Y): C 178.123 178.123 178.622 -0.499 RESID 371 (Y): CA 58.344 58.344 60.993 -2.649 RESID 371 (Y): CB 36.882 36.882 37.267 -0.385 RESID 371 (Y): H 7.977 7.977 7.824 0.153 RESID 372 (N): N 115.807 115.807 118.236 -2.429 RESID 372 (N): HA 4.621 4.621 4.602 0.019 RESID 372 (N): C 177.792 177.792 177.528 0.264 RESID 372 (N): CA 56.306 56.306 56.367 -0.062 RESID 372 (N): CB 38.618 38.618 38.091 0.527 RESID 372 (N): H 8.144 8.144 8.168 -0.024 RESID 373 (W): N 124.052 124.052 123.038 1.014 RESID 373 (W): HA 4.005 4.005 4.228 -0.223 RESID 373 (W): C 180.002 180.002 178.309 1.693 RESID 373 (W): CA 63.283 63.283 61.960 1.323 RESID 373 (W): CB 29.816 29.816 29.283 0.533 RESID 373 (W): H 8.656 8.656 8.392 0.264 RESID 374 (F): N 121.997 121.997 117.894 4.103 RESID 374 (F): HA 3.716 3.716 4.077 -0.361 RESID 374 (F): C 177.068 177.068 178.207 -1.139 RESID 374 (F): CA 62.874 62.874 62.436 0.438 RESID 374 (F): CB 40.175 40.175 38.429 1.746 RESID 374 (F): H 8.792 8.792 8.180 0.612 RESID 375 (A): N 116.174 116.174 121.851 -5.677 RESID 375 (A): HA 3.653 3.653 4.086 -0.433 RESID 375 (A): C 178.979 178.979 179.149 -0.170 RESID 375 (A): CA 54.699 54.699 55.064 -0.365 RESID 375 (A): CB 19.338 19.338 18.684 0.654 RESID 375 (A): H 7.781 7.781 8.556 -0.775 RESID 376 (S): N 109.577 109.577 112.921 -3.344 RESID 376 (S): HA 4.247 4.247 4.261 -0.014 RESID 376 (S): C 175.310 175.310 176.078 -0.768 RESID 376 (S): CA 60.568 60.568 61.290 -0.722 RESID 376 (S): CB 64.694 64.694 63.364 1.330 RESID 376 (S): H 7.909 7.909 8.297 -0.388 RESID 377 (N): N 114.898 114.898 117.812 -2.914 RESID 377 (N): HA 4.476 4.476 4.456 0.020 RESID 377 (N): C 174.184 174.184 175.110 -0.926 RESID 377 (N): CA 54.752 54.752 54.399 0.353 RESID 377 (N): CB 40.661 40.661 39.489 1.172 RESID 377 (N): H 7.405 7.405 8.045 -0.640 RESID 378 (V): N 121.731 121.731 121.733 -0.002 RESID 378 (V): HA 4.640 4.640 4.546 0.094 RESID 378 (V): C 174.265 174.265 174.312 -0.047 RESID 378 (V): CA 59.347 59.347 59.280 0.067 RESID 378 (V): CB 33.127 33.127 33.001 0.126 RESID 378 (V): H 7.633 7.633 7.913 -0.280 RESID 379 (P): HA 4.154 4.154 4.314 -0.160 RESID 379 (P): C 177.422 177.422 177.857 -0.435 RESID 379 (P): CA 66.261 66.261 64.883 1.378 RESID 379 (P): CB 32.322 32.322 32.035 0.287 RESID 380 (Y): N 116.348 116.348 118.816 -2.468 RESID 380 (Y): HA 3.864 3.864 4.152 -0.288 RESID 380 (Y): C 177.491 177.491 176.909 0.582 RESID 380 (Y): CA 62.069 62.069 60.820 1.249 RESID 380 (Y): CB 40.234 40.234 37.910 2.324 RESID 380 (Y): H 8.530 8.530 8.034 0.496 RESID 381 (F): N 115.378 115.378 116.728 -1.350 RESID 381 (F): HA 3.678 3.678 4.020 -0.342 RESID 381 (F): C 178.253 178.253 178.369 -0.116 RESID 381 (F): CA 60.595 60.595 58.421 2.174 RESID 381 (F): CB 37.421 37.421 38.281 -0.860 RESID 381 (F): H 7.065 7.065 7.441 -0.376 RESID 382 (G): N 107.322 107.322 107.503 -0.181 RESID 382 (G): C 175.114 175.114 175.657 -0.543 RESID 382 (G): CA 47.972 47.972 46.912 1.060 RESID 382 (G): H 8.176 8.176 8.131 0.045 RESID 383 (N): N 116.030 116.030 117.679 -1.649 RESID 383 (N): HA 4.921 4.921 4.637 0.284 RESID 383 (N): C 175.370 175.370 176.048 -0.678 RESID 383 (N): CA 53.439 53.439 53.716 -0.277 RESID 383 (N): CB 39.695 39.695 39.069 0.626 RESID 383 (N): H 7.458 7.458 7.509 -0.051 RESID 384 (R): N 123.074 123.074 119.124 3.950 RESID 384 (R): HA 4.751 4.751 4.635 0.116 RESID 384 (R): C 176.031 176.031 176.568 -0.537 RESID 384 (R): CA 55.074 55.074 55.207 -0.133 RESID 384 (R): CB 31.074 31.074 30.555 0.518 RESID 384 (R): H 7.876 7.876 7.757 0.119 RESID 385 (T): N 108.028 108.028 111.686 -3.658 RESID 385 (T): HA 4.590 4.590 4.362 0.228 RESID 385 (T): C 176.794 176.794 174.463 2.331 RESID 385 (T): CA 62.846 62.846 62.917 -0.071 RESID 385 (T): CB 70.771 70.771 68.814 1.956 RESID 385 (T): H 7.778 7.778 7.695 0.083 RESID 386 (S): N 119.570 119.570 115.513 4.057 RESID 386 (S): C 175.890 175.890 175.956 -0.066 RESID 386 (S): CA 58.671 58.671 56.531 2.140 RESID 386 (S): CB 64.604 64.604 65.017 -0.413 RESID 386 (S): H 8.386 8.386 7.404 0.982 RESID 387 (Q): HA 3.872 3.872 3.943 -0.071 RESID 387 (Q): C 178.290 178.290 177.646 0.644 RESID 387 (Q): CA 60.266 60.266 59.719 0.547 RESID 387 (Q): CB 28.349 28.349 28.796 -0.447 RESID 388 (E): N 116.821 116.821 118.224 -1.403 RESID 388 (E): HA 4.118 4.118 4.074 0.044 RESID 388 (E): C 179.055 179.055 178.940 0.115 RESID 388 (E): CA 59.576 59.576 59.051 0.525 RESID 388 (E): CB 29.802 29.802 29.123 0.679 RESID 388 (E): H 8.851 8.851 8.812 0.039 RESID 389 (Q): N 116.070 116.070 117.303 -1.233 RESID 389 (Q): HA 4.336 4.336 4.198 0.138 RESID 389 (Q): C 177.801 177.801 178.064 -0.263 RESID 389 (Q): CA 57.647 57.647 58.325 -0.678 RESID 389 (Q): CB 29.677 29.677 28.734 0.943 RESID 389 (Q): H 7.634 7.634 8.515 -0.881 RESID 390 (S): N 113.349 113.349 114.035 -0.686 RESID 390 (S): HA 4.217 4.217 4.567 -0.350 RESID 390 (S): C 174.713 174.713 175.586 -0.873 RESID 390 (S): CA 59.242 59.242 60.054 -0.812 RESID 390 (S): CB 65.382 65.382 63.968 1.414 RESID 390 (S): H 8.232 8.232 7.956 0.276 RESID 391 (A): N 124.819 124.819 124.565 0.254 RESID 391 (A): HA 3.716 3.716 3.780 -0.064 RESID 391 (A): C 180.395 180.395 179.410 0.985 RESID 391 (A): CA 55.690 55.690 54.784 0.906 RESID 391 (A): CB 18.320 18.320 18.126 0.194 RESID 391 (A): H 7.064 7.064 8.330 -1.266 RESID 392 (G): N 104.842 104.842 106.356 -1.514 RESID 392 (G): C 176.871 176.871 175.583 1.288 RESID 392 (G): CA 47.597 47.597 46.377 1.220 RESID 392 (G): H 8.290 8.290 7.905 0.385 RESID 393 (W): N 122.918 122.918 120.573 2.345 RESID 393 (W): HA 4.754 4.754 4.640 0.114 RESID 393 (W): C 179.303 179.303 177.805 1.498 RESID 393 (W): CA 59.469 59.469 57.586 1.883 RESID 393 (W): CB 30.214 30.214 28.571 1.643 RESID 393 (W): H 8.078 8.078 7.323 0.755 RESID 394 (K): N 123.722 123.722 119.989 3.733 RESID 394 (K): HA 3.394 3.394 3.541 -0.147 RESID 394 (K): C 179.354 179.354 178.527 0.827 RESID 394 (K): CA 60.863 60.863 59.338 1.525 RESID 394 (K): CB 31.732 31.732 31.039 0.693 RESID 394 (K): H 7.719 7.719 7.879 -0.160 RESID 395 (N): N 118.036 118.036 118.792 -0.756 RESID 395 (N): HA 4.255 4.255 4.410 -0.155 RESID 395 (N): C 178.194 178.194 177.174 1.020 RESID 395 (N): CA 56.763 56.763 56.980 -0.217 RESID 395 (N): CB 38.798 38.798 38.374 0.424 RESID 395 (N): H 7.679 7.679 7.709 -0.030 RESID 396 (S): N 117.816 117.816 116.573 1.243 RESID 396 (S): HA 4.119 4.119 4.006 0.113 RESID 396 (S): C 177.682 177.682 176.518 1.164 RESID 396 (S): CA 63.167 63.167 61.703 1.464 RESID 396 (S): CB 62.449 62.449 62.858 -0.409 RESID 396 (S): H 8.228 8.228 7.491 0.737 RESID 397 (I): N 125.811 125.811 123.190 2.621 RESID 397 (I): HA 3.253 3.253 3.937 -0.684 RESID 397 (I): C 176.616 176.616 177.930 -1.314 RESID 397 (I): CA 67.027 67.027 65.471 1.556 RESID 397 (I): CB 38.318 38.318 37.786 0.532 RESID 397 (I): H 8.036 8.036 7.803 0.233 RESID 398 (R): N 118.284 118.284 118.995 -0.711 RESID 398 (R): HA 3.642 3.642 3.868 -0.226 RESID 398 (R): C 179.268 179.268 178.880 0.388 RESID 398 (R): CA 60.890 60.890 58.861 2.029 RESID 398 (R): CB 30.236 30.236 29.503 0.733 RESID 398 (R): H 7.799 7.799 8.402 -0.603 RESID 399 (H): N 118.053 118.053 117.439 0.614 RESID 399 (H): HA 4.320 4.320 4.410 -0.090 RESID 399 (H): C 177.716 177.716 177.632 0.084 RESID 399 (H): CA 59.335 59.335 59.526 -0.191 RESID 399 (H): CB 30.475 30.475 29.805 0.670 RESID 399 (H): H 8.589 8.589 7.988 0.601 RESID 400 (N): N 117.586 117.586 119.097 -1.511 RESID 400 (N): HA 4.237 4.237 4.326 -0.089 RESID 400 (N): C 177.187 177.187 177.868 -0.681 RESID 400 (N): CA 57.995 57.995 56.263 1.732 RESID 400 (N): CB 40.893 40.893 38.505 2.388 RESID 400 (N): H 7.942 7.942 8.368 -0.426 RESID 401 (L): N 119.911 119.911 119.615 0.296 RESID 401 (L): HA 3.774 3.774 4.310 -0.536 RESID 401 (L): C 176.779 176.779 179.358 -2.579 RESID 401 (L): CA 57.728 57.728 58.335 -0.607 RESID 401 (L): CB 40.896 40.896 41.844 -0.948 RESID 401 (L): H 7.932 7.932 8.365 -0.433 RESID 402 (S): N 109.619 109.619 112.632 -3.013 RESID 402 (S): HA 4.464 4.464 4.587 -0.123 RESID 402 (S): C 175.363 175.363 175.356 0.007 RESID 402 (S): CA 60.319 60.319 60.104 0.215 RESID 402 (S): CB 64.724 64.724 63.053 1.671 RESID 402 (S): H 7.136 7.136 7.716 -0.580 RESID 403 (L): N 121.043 121.043 121.335 -0.292 RESID 403 (L): HA 4.285 4.285 4.281 0.004 RESID 403 (L): C 177.566 177.566 175.756 1.810 RESID 403 (L): CA 56.110 56.110 55.478 0.632 RESID 403 (L): CB 43.809 43.809 42.816 0.993 RESID 403 (L): H 7.454 7.454 7.101 0.353 RESID 404 (H): HA 4.762 4.762 4.869 -0.107 RESID 404 (H): CB 30.214 30.214 32.120 -1.906 RESID 405 (S): HA 4.437 4.437 4.478 -0.041 RESID 405 (S): C 174.325 174.325 174.973 -0.648 RESID 405 (S): CA 59.944 59.944 58.060 1.884 RESID 405 (S): CB 63.285 63.285 63.066 0.219 RESID 406 (R): N 119.643 119.643 119.191 0.452 RESID 406 (R): HA 3.985 3.985 4.414 -0.429 RESID 406 (R): C 175.091 175.091 175.131 -0.040 RESID 406 (R): CA 57.995 57.995 56.580 1.415 RESID 406 (R): CB 31.313 31.313 30.056 1.257 RESID 406 (R): H 7.695 7.695 8.465 -0.770 RESID 407 (F): N 117.424 117.424 121.895 -4.471 RESID 407 (F): HA 5.638 5.638 5.036 0.602 RESID 407 (F): C 174.790 174.790 173.546 1.244 RESID 407 (F): CA 55.663 55.663 55.194 0.469 RESID 407 (F): CB 42.091 42.091 41.910 0.181 RESID 407 (F): H 8.113 8.113 7.352 0.761 RESID 408 (M): N 120.470 120.470 123.456 -2.986 RESID 408 (M): HA 4.962 4.962 4.434 0.528 RESID 408 (M): CA 54.491 54.491 53.593 0.898 RESID 408 (M): CB 37.012 37.012 35.811 1.201 RESID 408 (M): H 9.525 9.525 7.801 1.724 RESID 409 (R): N 124.783 124.783 124.945 -0.162 RESID 409 (R): HA 4.233 4.233 4.143 0.090 RESID 409 (R): CA 54.491 54.491 55.320 -0.829 RESID 409 (R): CB 31.509 31.509 30.892 0.617 RESID 409 (R): H 8.207 8.207 7.944 0.263 RESID 410 (I): N 125.761 125.761 127.313 -1.552 RESID 410 (I): HA 4.219 4.219 4.213 0.006 RESID 410 (I): CA 59.994 59.994 59.748 0.246 RESID 410 (I): CB 39.601 39.601 40.940 -1.339 RESID 410 (I): H 8.898 8.898 8.059 0.839 RESID 411 (Q): N 124.638 124.638 127.709 -3.071 RESID 411 (Q): HA 4.492 4.492 4.455 0.037 RESID 411 (Q): C 175.363 175.363 174.595 0.768 RESID 411 (Q): CA 55.662 55.662 54.417 1.245 RESID 411 (Q): CB 30.834 30.834 31.282 -0.448 RESID 411 (Q): H 8.484 8.484 8.316 0.168 RESID 412 (N): N 121.426 121.426 123.985 -2.559 RESID 412 (N): HA 4.715 4.715 4.419 0.296 RESID 412 (N): C 175.040 175.040 174.863 0.177 RESID 412 (N): CA 53.359 53.359 54.318 -0.959 RESID 412 (N): CB 39.636 39.636 39.333 0.303 RESID 412 (N): H 8.490 8.490 8.804 -0.314 RESID 413 (E): N 121.627 121.627 124.483 -2.856 RESID 413 (E): HA 4.312 4.312 4.374 -0.062 RESID 413 (E): C 176.948 176.948 176.206 0.742 RESID 413 (E): CA 57.164 57.164 56.264 0.900 RESID 413 (E): CB 30.355 30.355 29.908 0.447 RESID 413 (E): H 8.599 8.599 8.530 0.069 RESID 414 (G): N 109.886 109.886 112.728 -2.842 RESID 414 (G): C 174.022 174.022 173.372 0.650 RESID 414 (G): CA 45.346 45.346 45.233 0.113 RESID 414 (G): H 8.361 8.361 7.798 0.563 RESID 415 (A): N 123.964 123.964 121.820 2.144 RESID 415 (A): HA 4.305 4.305 4.398 -0.093 RESID 415 (A): C 178.680 178.680 178.469 0.211 RESID 415 (A): CA 53.090 53.090 53.043 0.047 RESID 415 (A): CB 19.278 19.278 19.296 -0.018 RESID 415 (A): H 8.303 8.303 8.366 -0.063 RESID 416 (G): N 108.791 108.791 107.594 1.197 RESID 416 (G): C 174.696 174.696 174.369 0.327 RESID 416 (G): CA 45.989 45.989 44.683 1.306 RESID 416 (G): H 8.490 8.490 8.135 0.355 RESID 417 (K): N 119.953 119.953 126.937 -6.984 RESID 417 (K): HA 4.348 4.348 4.354 -0.006 RESID 417 (K): C 176.718 176.718 176.105 0.613 RESID 417 (K): CA 56.258 56.258 54.846 1.412 RESID 417 (K): CB 33.049 33.049 30.596 2.453 RESID 417 (K): H 8.068 8.068 8.540 -0.472 RESID 418 (S): N 116.367 116.367 120.000 -3.633 RESID 418 (S): HA 4.470 4.470 4.656 -0.186 RESID 418 (S): C 173.638 173.638 173.516 0.122 RESID 418 (S): CA 58.544 58.544 57.445 1.099 RESID 418 (S): CB 64.604 64.604 63.833 0.771 RESID 418 (S): H 8.139 8.139 8.214 -0.075 RESID 419 (S): N 116.861 116.861 123.964 -7.103 RESID 419 (S): HA 4.698 4.698 4.752 -0.054 RESID 419 (S): C 174.344 174.344 173.960 0.384 RESID 419 (S): CA 58.456 58.456 58.160 0.296 RESID 419 (S): CB 65.442 65.442 64.313 1.129 RESID 419 (S): H 8.096 8.096 8.746 -0.650 RESID 420 (W): N 121.956 121.956 125.394 -3.438 RESID 420 (W): HA 4.731 4.731 5.138 -0.407 RESID 420 (W): C 175.034 175.034 175.337 -0.303 RESID 420 (W): CA 57.007 57.007 54.273 2.734 RESID 420 (W): CB 32.803 32.803 30.582 2.221 RESID 420 (W): H 8.526 8.526 9.016 -0.490 RESID 421 (W): HA 5.300 5.300 5.200 0.100 RESID 421 (W): CA 57.081 57.081 57.157 -0.076 RESID 421 (W): CB 31.509 31.509 32.099 -0.590 RESID 422 (V): N 112.446 112.446 120.608 -8.162 RESID 422 (V): HA 5.206 5.206 4.504 0.702 RESID 422 (V): C 176.095 176.095 173.601 2.494 RESID 422 (V): CA 59.302 59.302 58.830 0.472 RESID 422 (V): CB 37.335 37.335 35.714 1.621 RESID 422 (V): H 8.947 8.947 8.105 0.842 RESID 423 (I): N 121.997 121.997 121.577 0.420 RESID 423 (I): HA 4.552 4.552 4.319 0.233 RESID 423 (I): C 175.733 175.733 175.828 -0.095 RESID 423 (I): CA 61.023 61.023 61.071 -0.048 RESID 423 (I): CB 38.977 38.977 39.336 -0.358 RESID 423 (I): H 8.792 8.792 8.163 0.629 RESID 424 (N): N 126.653 126.653 127.355 -0.702 RESID 424 (N): HA 4.761 4.761 4.746 0.015 RESID 424 (N): C 174.915 174.915 175.470 -0.555 RESID 424 (N): CA 50.931 50.931 51.129 -0.198 RESID 424 (N): CB 39.277 39.277 39.056 0.221 RESID 424 (N): H 8.744 8.744 8.522 0.222 RESID 425 (P): HA 4.363 4.363 4.335 0.028 RESID 425 (P): C 176.912 176.912 177.172 -0.260 RESID 425 (P): CA 64.066 64.066 64.883 -0.817 RESID 425 (P): CB 32.750 32.750 31.884 0.866 RESID 426 (D): N 118.148 118.148 119.139 -0.991 RESID 426 (D): HA 4.623 4.623 4.584 0.039 RESID 426 (D): C 175.814 175.814 175.312 0.502 RESID 426 (D): CA 54.511 54.511 55.384 -0.873 RESID 426 (D): CB 41.552 41.552 41.108 0.443 RESID 426 (D): H 7.864 7.864 8.340 -0.476 RESID 427 (A): N 123.416 123.416 120.936 2.480 RESID 427 (A): HA 4.239 4.239 4.511 -0.272 RESID 427 (A): C 177.400 177.400 175.785 1.615 RESID 427 (A): CA 52.581 52.581 50.977 1.604 RESID 427 (A): CB 19.398 19.398 19.405 -0.007 RESID 427 (A): H 7.550 7.550 7.560 -0.010 RESID 428 (K): N 121.997 121.997 120.616 1.381 RESID 428 (K): HA 4.580 4.580 4.807 -0.227 RESID 428 (K): C 174.607 174.607 173.980 0.627 RESID 428 (K): CA 54.491 54.491 52.467 2.024 RESID 428 (K): CB 32.803 32.803 32.189 0.614 RESID 428 (K): H 8.124 8.124 7.489 0.635 RESID 429 (P): HA 4.426 4.426 4.456 -0.030 RESID 429 (P): C 177.695 177.695 178.009 -0.314 RESID 429 (P): CA 63.719 63.719 63.250 0.469 RESID 429 (P): CB 32.391 32.391 32.162 0.229 RESID 430 (G): N 109.390 109.390 113.404 -4.014 RESID 430 (G): C 174.142 174.142 173.460 0.682 RESID 430 (G): CA 45.426 45.426 44.853 0.573 RESID 430 (G): H 8.477 8.477 8.753 -0.276 RESID 431 (R): N 120.364 120.364 124.150 -3.786 RESID 431 (R): HA 4.343 4.343 4.489 -0.146 RESID 431 (R): C 176.022 176.022 174.501 1.521 RESID 431 (R): CA 56.065 56.065 55.368 0.697 RESID 431 (R): CB 31.193 31.193 30.689 0.504 RESID 431 (R): H 8.153 8.153 7.930 0.223 RESID 432 (N): N 121.167 121.167 122.036 -0.869 RESID 432 (N): HA 4.976 4.976 4.528 0.448 RESID 432 (N): CA 51.578 51.578 53.129 -1.551 RESID 432 (N): CB 39.277 39.277 37.727 1.550 RESID 432 (N): H 8.574 8.574 8.674 -0.100 RESID 433 (P): HA 4.426 4.426 4.459 -0.033 RESID 433 (P): C 177.031 177.031 176.550 0.481 RESID 433 (P): CA 63.692 63.692 62.759 0.933 RESID 433 (P): CB 32.391 32.391 32.725 -0.334 RESID 434 (R): N 120.613 120.613 122.018 -1.405 RESID 434 (R): HA 4.339 4.339 4.092 0.247 RESID 434 (R): C 176.513 176.513 176.342 0.171 RESID 434 (R): CA 56.562 56.562 57.065 -0.503 RESID 434 (R): CB 30.954 30.954 30.264 0.690 RESID 434 (R): H 8.327 8.327 8.435 -0.108 RESID 435 (R): N 122.190 122.190 127.466 -5.276 RESID 435 (R): HA 4.344 4.344 4.515 -0.171 RESID 435 (R): C 176.266 176.266 174.781 1.485 RESID 435 (R): CA 56.351 56.351 55.495 0.856 RESID 435 (R): CB 31.119 31.119 30.931 0.188 RESID 435 (R): H 8.243 8.243 8.437 -0.194 RESID 436 (Q): N 122.119 122.119 125.170 -3.051 RESID 436 (Q): HA 4.342 4.342 4.486 -0.144 RESID 436 (Q): C 176.022 176.022 176.192 -0.170 RESID 436 (Q): CA 56.039 56.039 55.937 0.102 RESID 436 (Q): CB 29.816 29.816 29.166 0.650 RESID 436 (Q): H 8.431 8.431 8.650 -0.219 RESID 437 (R): N 122.860 122.860 123.628 -0.768 RESID 437 (R): HA 4.338 4.338 4.358 -0.020 RESID 437 (R): C 176.402 176.402 176.438 -0.036 RESID 437 (R): CA 56.629 56.629 55.886 0.743 RESID 437 (R): CB 31.074 31.074 30.379 0.695 RESID 437 (R): H 8.480 8.480 8.840 -0.360 RESID 438 (S): N 117.240 117.240 115.561 1.679 RESID 438 (S): HA 4.467 4.467 4.108 0.359 RESID 438 (S): C 174.389 174.389 174.290 0.099 RESID 438 (S): CA 58.522 58.522 58.928 -0.406 RESID 438 (S): CB 64.364 64.364 63.360 1.004 RESID 438 (S): H 8.390 8.390 7.870 0.520 RESID 439 (A): N 126.108 126.108 123.546 2.562 RESID 439 (A): HA 4.399 4.399 4.509 -0.110 RESID 439 (A): C 177.887 177.887 176.739 1.148 RESID 439 (A): CA 52.984 52.984 52.235 0.749 RESID 439 (A): CB 19.757 19.757 19.297 0.461 RESID 439 (A): H 8.446 8.446 8.265 0.181 RESID 440 (T): N 112.958 112.958 117.873 -4.915 RESID 440 (T): HA 4.339 4.339 4.183 0.156 RESID 440 (T): C 174.432 174.432 174.728 -0.296 RESID 440 (T): CA 61.989 61.989 64.146 -2.157 RESID 440 (T): CB 70.292 70.292 68.050 2.242 RESID 440 (T): H 8.090 8.090 7.608 0.482 RESID 441 (L): N 124.863 124.863 126.869 -2.006 RESID 441 (L): HA 4.397 4.397 4.518 -0.121 RESID 441 (L): C 176.342 176.342 177.196 -0.854 RESID 441 (L): CA 55.503 55.503 55.737 -0.234 RESID 441 (L): CB 42.630 42.630 42.771 -0.141 RESID 441 (L): H 8.232 8.232 8.130 0.102 N HA C CA CB H RESID 344 (W): 4.579 -0.130 -0.094 -0.287 -2.044 1.367 RESID 345 (G): 3.467 ----- -0.434 -1.265 ----- -0.245 RESID 346 (A): -0.815 -0.582 1.636 1.135 0.128 0.020 RESID 347 (E): -1.192 -0.007 -0.396 1.281 1.162 0.160 RESID 348 (S): 1.574 -0.477 0.012 -0.064 1.089 0.726 RESID 349 (Y): -5.821 -0.391 1.279 1.829 2.292 -0.527 RESID 350 (S): -2.274 -0.312 0.763 0.362 0.615 -0.236 RESID 351 (D): 0.551 -0.098 1.207 0.247 0.315 -0.253 RESID 352 (L): 1.320 -0.075 -1.126 0.680 1.537 -0.024 RESID 353 (I): -0.438 -0.081 -0.125 0.596 0.792 -0.205 RESID 354 (A): -2.619 0.030 -0.258 0.501 -0.060 0.013 RESID 355 (K): 0.069 -0.174 0.084 1.569 0.862 0.199 RESID 356 (A): 1.532 -0.257 2.410 0.376 -0.192 0.208 RESID 357 (L): -0.588 -0.324 0.454 1.469 0.406 -0.121 RESID 358 (K): -1.142 -0.021 -2.305 -0.939 0.528 -0.465 RESID 359 (S): 1.436 -0.019 -0.883 -0.706 0.573 -0.186 RESID 360 (T): -2.903 0.179 2.257 -0.883 3.855 -0.608 RESID 361 (F): -1.506 0.123 1.507 0.042 -0.456 1.103 RESID 362 (D): -2.422 -0.218 1.121 -2.353 -0.373 -0.168 RESID 363 (G): 2.071 ----- 0.066 1.185 ----- -0.504 RESID 364 (R): -4.353 1.142 1.586 -1.319 2.292 -0.575 RESID 365 (M): -2.270 0.107 2.154 2.423 2.796 0.448 RESID 366 (R): -0.345 -0.110 1.223 0.542 0.617 -0.621 RESID 367 (L): 0.527 -0.112 0.189 1.075 0.144 0.237 RESID 368 (N): -4.714 -0.444 0.279 -0.268 0.387 -0.204 RESID 369 (E): -2.809 0.059 0.623 0.128 0.097 -0.262 RESID 370 (I): 3.151 0.221 0.688 0.751 0.662 -0.516 RESID 371 (Y): -0.516 0.152 -0.499 -2.649 -0.385 0.153 RESID 372 (N): -2.429 0.019 0.264 -0.062 0.527 -0.024 RESID 373 (W): 1.014 -0.223 1.693 1.323 0.533 0.264 RESID 374 (F): 4.103 -0.361 -1.139 0.438 1.746 0.612 RESID 375 (A): -5.677 -0.433 -0.170 -0.365 0.654 -0.775 RESID 376 (S): -3.344 -0.014 -0.768 -0.722 1.330 -0.388 RESID 377 (N): -2.914 0.020 -0.926 0.353 1.172 -0.640 RESID 378 (V): -0.002 0.094 -0.047 0.067 0.126 -0.280 RESID 379 (P): ----- -0.160 -0.435 1.378 0.287 ----- RESID 380 (Y): -2.468 -0.288 0.582 1.249 2.324 0.496 RESID 381 (F): -1.350 -0.342 -0.116 2.174 -0.860 -0.376 RESID 382 (G): -0.181 ----- -0.543 1.060 ----- 0.045 RESID 383 (N): -1.649 0.284 -0.678 -0.277 0.626 -0.051 RESID 384 (R): 3.950 0.116 -0.537 -0.133 0.518 0.119 RESID 385 (T): -3.658 0.228 2.331 -0.071 1.956 0.083 RESID 386 (S): 4.057 ----- -0.066 2.140 -0.413 0.982 RESID 387 (Q): ----- -0.071 0.644 0.547 -0.447 ----- RESID 388 (E): -1.403 0.044 0.115 0.525 0.679 0.039 RESID 389 (Q): -1.233 0.138 -0.263 -0.678 0.943 -0.881 RESID 390 (S): -0.686 -0.350 -0.873 -0.812 1.414 0.276 RESID 391 (A): 0.254 -0.064 0.985 0.906 0.194 -1.266 RESID 392 (G): -1.514 ----- 1.288 1.220 ----- 0.385 RESID 393 (W): 2.345 0.114 1.498 1.883 1.643 0.755 RESID 394 (K): 3.733 -0.147 0.827 1.525 0.693 -0.160 RESID 395 (N): -0.756 -0.155 1.020 -0.217 0.424 -0.030 RESID 396 (S): 1.243 0.113 1.164 1.464 -0.409 0.737 RESID 397 (I): 2.621 -0.684 -1.314 1.556 0.532 0.233 RESID 398 (R): -0.711 -0.226 0.388 2.029 0.733 -0.603 RESID 399 (H): 0.614 -0.090 0.084 -0.191 0.670 0.601 RESID 400 (N): -1.511 -0.089 -0.681 1.732 2.388 -0.426 RESID 401 (L): 0.296 -0.536 -2.579 -0.607 -0.948 -0.433 RESID 402 (S): -3.013 -0.123 0.007 0.215 1.671 -0.580 RESID 403 (L): -0.292 0.004 1.810 0.632 0.993 0.353 RESID 404 (H): ----- -0.107 ----- ----- -1.906 ----- RESID 405 (S): ----- -0.041 -0.648 1.884 0.219 ----- RESID 406 (R): 0.452 -0.429 -0.040 1.415 1.257 -0.770 RESID 407 (F): -4.471 0.602 1.244 0.469 0.181 0.761 RESID 408 (M): -2.986 0.528 ----- 0.898 1.201 1.724 RESID 409 (R): -0.162 0.090 ----- -0.829 0.617 0.263 RESID 410 (I): -1.552 0.006 ----- 0.246 -1.339 0.839 RESID 411 (Q): -3.071 0.037 0.768 1.245 -0.448 0.168 RESID 412 (N): -2.559 0.296 0.177 -0.959 0.303 -0.314 RESID 413 (E): -2.856 -0.062 0.742 0.900 0.447 0.069 RESID 414 (G): -2.842 ----- 0.650 0.113 ----- 0.563 RESID 415 (A): 2.144 -0.093 0.211 0.047 -0.018 -0.063 RESID 416 (G): 1.197 ----- 0.327 1.306 ----- 0.355 RESID 417 (K): -6.984 -0.006 0.613 1.412 2.453 -0.472 RESID 418 (S): -3.633 -0.186 0.122 1.099 0.771 -0.075 RESID 419 (S): -7.103 -0.054 0.384 0.296 1.129 -0.650 RESID 420 (W): -3.438 -0.407 -0.303 2.734 2.221 -0.490 RESID 421 (W): ----- 0.100 ----- -0.076 -0.590 ----- RESID 422 (V): -8.162 0.702 2.494 0.472 1.621 0.842 RESID 423 (I): 0.420 0.233 -0.095 -0.048 -0.358 0.629 RESID 424 (N): -0.702 0.015 -0.555 -0.198 0.221 0.222 RESID 425 (P): ----- 0.028 -0.260 -0.817 0.866 ----- RESID 426 (D): -0.991 0.039 0.502 -0.873 0.443 -0.476 RESID 427 (A): 2.480 -0.272 1.615 1.604 -0.007 -0.010 RESID 428 (K): 1.381 -0.227 0.627 2.024 0.614 0.635 RESID 429 (P): ----- -0.030 -0.314 0.469 0.229 ----- RESID 430 (G): -4.014 ----- 0.682 0.573 ----- -0.276 RESID 431 (R): -3.786 -0.146 1.521 0.697 0.504 0.223 RESID 432 (N): -0.869 0.448 ----- -1.551 1.550 -0.100 RESID 433 (P): ----- -0.033 0.481 0.933 -0.334 ----- RESID 434 (R): -1.405 0.247 0.171 -0.503 0.690 -0.108 RESID 435 (R): -5.276 -0.171 1.485 0.856 0.188 -0.194 RESID 436 (Q): -3.051 -0.144 -0.170 0.102 0.650 -0.219 RESID 437 (R): -0.768 -0.020 -0.036 0.743 0.695 -0.360 RESID 438 (S): 1.679 0.359 0.099 -0.406 1.004 0.520 RESID 439 (A): 2.562 -0.110 1.148 0.749 0.461 0.181 RESID 440 (T): -4.915 0.156 -0.296 -2.157 2.242 0.482 RESID 441 (L): -2.006 -0.121 -0.854 -0.234 -0.141 0.102 DATA CS_STAT_INFO N RMS: 2.858 ppm Count: 90 Average Difference: 1.026 +/- 2.683 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 91 Average Difference: 0.043 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 93 Average Difference: -0.307 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 98 Average Difference: -0.430 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 92 Average Difference: -0.645 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 90 Average Difference: -0.022 +/- 0.519 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 3.986 0.055 RESID 343 (P): C 174.172 174.172 175.915 -1.743 RESID 343 (P): CA 65.174 65.174 64.478 0.696 RESID 343 (P): CB 32.480 32.480 32.017 0.463 RESID 344 (W): N 122.425 122.425 115.074 7.351 RESID 344 (W): HA 4.372 4.372 4.471 -0.099 RESID 344 (W): C 174.887 174.887 175.846 -0.959 RESID 344 (W): CA 56.991 56.991 56.614 0.377 RESID 344 (W): CB 28.513 28.513 29.926 -1.413 RESID 344 (W): H 9.033 9.033 7.125 1.908 RESID 345 (G): N 111.841 111.841 107.692 4.149 RESID 345 (G): C 172.529 172.529 173.016 -0.487 RESID 345 (G): CA 44.033 44.033 45.233 -1.200 RESID 345 (G): H 6.908 6.908 6.967 -0.059 RESID 346 (A): N 121.121 121.121 122.550 -1.429 RESID 346 (A): HA 4.039 4.039 4.479 -0.440 RESID 346 (A): C 179.149 179.149 177.749 1.400 RESID 346 (A): CA 53.734 53.734 52.684 1.050 RESID 346 (A): CB 19.817 19.817 19.652 0.165 RESID 346 (A): H 8.381 8.381 8.386 -0.005 RESID 347 (E): N 117.999 117.999 120.120 -2.121 RESID 347 (E): HA 4.317 4.317 4.728 -0.411 RESID 347 (E): C 176.616 176.616 177.671 -1.055 RESID 347 (E): CA 58.317 58.317 57.070 1.247 RESID 347 (E): CB 31.133 31.133 30.185 0.948 RESID 347 (E): H 8.740 8.740 8.729 0.011 RESID 348 (S): N 118.274 118.274 117.448 0.826 RESID 348 (S): HA 4.779 4.779 4.983 -0.204 RESID 348 (S): C 175.933 175.933 175.739 0.194 RESID 348 (S): CA 57.600 57.600 57.877 -0.277 RESID 348 (S): CB 66.145 66.145 64.705 1.440 RESID 348 (S): H 9.103 9.103 8.951 0.152 RESID 349 (Y): N 118.026 118.026 123.080 -5.054 RESID 349 (Y): HA 4.141 4.141 4.639 -0.498 RESID 349 (Y): C 179.191 179.191 177.993 1.198 RESID 349 (Y): CA 65.365 65.365 63.756 1.609 RESID 349 (Y): CB 40.294 40.294 38.568 1.726 RESID 349 (Y): H 9.172 9.172 9.398 -0.226 RESID 350 (S): N 112.002 112.002 114.478 -2.476 RESID 350 (S): HA 3.925 3.925 4.255 -0.330 RESID 350 (S): C 177.172 177.172 176.805 0.367 RESID 350 (S): CA 63.141 63.141 62.828 0.313 RESID 350 (S): CB 62.908 62.908 62.608 0.300 RESID 350 (S): H 8.542 8.542 8.983 -0.441 RESID 351 (D): N 122.398 122.398 122.032 0.366 RESID 351 (D): HA 4.390 4.390 4.359 0.031 RESID 351 (D): C 179.798 179.798 178.029 1.769 RESID 351 (D): CA 57.647 57.647 57.828 -0.181 RESID 351 (D): CB 40.893 40.893 40.617 0.276 RESID 351 (D): H 8.115 8.115 8.328 -0.213 RESID 352 (L): N 121.671 121.671 119.945 1.726 RESID 352 (L): HA 3.855 3.855 3.887 -0.032 RESID 352 (L): C 177.708 177.708 178.814 -1.106 RESID 352 (L): CA 57.995 57.995 57.128 0.867 RESID 352 (L): CB 43.408 43.408 41.835 1.573 RESID 352 (L): H 8.079 8.079 7.653 0.426 RESID 353 (I): N 119.449 119.449 119.939 -0.490 RESID 353 (I): HA 3.314 3.314 3.583 -0.269 RESID 353 (I): C 177.400 177.400 177.690 -0.290 RESID 353 (I): CA 66.196 66.196 65.783 0.413 RESID 353 (I): CB 38.139 38.139 37.649 0.490 RESID 353 (I): H 8.636 8.636 8.884 -0.248 RESID 354 (A): N 119.386 119.386 122.101 -2.715 RESID 354 (A): HA 4.019 4.019 3.995 0.024 RESID 354 (A): C 179.081 179.081 179.201 -0.120 RESID 354 (A): CA 56.039 56.039 55.585 0.454 RESID 354 (A): CB 17.961 17.961 18.053 -0.092 RESID 354 (A): H 8.071 8.071 8.135 -0.064 RESID 355 (K): N 118.475 118.475 118.658 -0.183 RESID 355 (K): HA 3.622 3.622 3.774 -0.152 RESID 355 (K): C 178.484 178.484 178.674 -0.190 RESID 355 (K): CA 60.220 60.220 58.781 1.439 RESID 355 (K): CB 33.049 33.049 32.147 0.902 RESID 355 (K): H 7.467 7.467 7.267 0.200 RESID 356 (A): N 123.300 123.300 121.707 1.593 RESID 356 (A): HA 1.794 1.794 2.398 -0.604 RESID 356 (A): C 181.060 181.060 178.688 2.372 RESID 356 (A): CA 54.431 54.431 54.122 0.309 RESID 356 (A): CB 17.520 17.520 17.856 -0.336 RESID 356 (A): H 7.394 7.394 7.180 0.214 RESID 357 (L): N 119.048 119.048 119.813 -0.765 RESID 357 (L): HA 3.763 3.763 3.871 -0.108 RESID 357 (L): C 179.849 179.849 179.351 0.498 RESID 357 (L): CA 58.933 58.933 57.477 1.456 RESID 357 (L): CB 41.432 41.432 40.953 0.478 RESID 357 (L): H 8.157 8.157 8.259 -0.102 RESID 358 (K): N 117.047 117.047 117.715 -0.668 RESID 358 (K): HA 4.202 4.202 4.244 -0.042 RESID 358 (K): C 177.102 177.102 179.303 -2.201 RESID 358 (K): CA 57.995 57.995 59.303 -1.308 RESID 358 (K): CB 32.451 32.451 32.034 0.417 RESID 358 (K): H 8.030 8.030 8.617 -0.587 RESID 359 (S): N 114.984 114.984 114.269 0.715 RESID 359 (S): HA 4.404 4.404 4.393 0.011 RESID 359 (S): C 174.525 174.525 175.326 -0.801 RESID 359 (S): CA 60.318 60.318 60.874 -0.556 RESID 359 (S): CB 64.125 64.125 63.382 0.743 RESID 359 (S): H 7.677 7.677 7.930 -0.253 RESID 360 (T): N 112.795 112.795 116.271 -3.476 RESID 360 (T): HA 4.799 4.799 4.551 0.248 RESID 360 (T): C 175.953 175.953 173.471 2.482 RESID 360 (T): CA 60.587 60.587 61.775 -1.188 RESID 360 (T): CB 72.208 72.208 68.509 3.699 RESID 360 (T): H 7.314 7.314 7.662 -0.348 RESID 361 (F): N 121.665 121.665 122.924 -1.259 RESID 361 (F): HA 4.439 4.439 4.231 0.208 RESID 361 (F): C 176.895 176.895 175.535 1.360 RESID 361 (F): CA 60.533 60.533 60.468 0.065 RESID 361 (F): CB 38.977 38.977 39.358 -0.381 RESID 361 (F): H 8.885 8.885 7.536 1.349 RESID 362 (D): N 115.767 115.767 118.055 -2.288 RESID 362 (D): HA 4.477 4.477 4.587 -0.110 RESID 362 (D): C 177.384 177.384 176.288 1.096 RESID 362 (D): CA 52.796 52.796 54.273 -1.476 RESID 362 (D): CB 40.833 40.833 41.386 -0.553 RESID 362 (D): H 8.132 8.132 8.053 0.079 RESID 363 (G): N 110.670 110.670 108.069 2.601 RESID 363 (G): C 173.237 173.237 173.044 0.193 RESID 363 (G): CA 46.605 46.605 45.063 1.542 RESID 363 (G): H 7.823 7.823 8.215 -0.392 RESID 364 (R): N 114.890 114.890 118.725 -3.835 RESID 364 (R): HA 5.625 5.625 4.265 1.360 RESID 364 (R): C 175.916 175.916 174.424 1.492 RESID 364 (R): CA 53.868 53.868 55.276 -1.408 RESID 364 (R): CB 34.307 34.307 31.988 2.319 RESID 364 (R): H 7.269 7.269 7.798 -0.528 RESID 365 (M): N 118.995 118.995 120.203 -1.208 RESID 365 (M): HA 5.059 5.059 4.594 0.465 RESID 365 (M): C 176.445 176.445 173.943 2.502 RESID 365 (M): CA 56.977 56.977 54.497 2.480 RESID 365 (M): CB 40.577 40.577 37.396 3.181 RESID 365 (M): H 8.714 8.714 7.848 0.866 RESID 366 (R): N 121.877 121.877 124.066 -2.189 RESID 366 (R): HA 4.769 4.769 4.646 0.123 RESID 366 (R): C 178.544 178.544 176.710 1.834 RESID 366 (R): CA 55.396 55.396 56.818 -1.422 RESID 366 (R): CB 31.672 31.672 31.829 -0.157 RESID 366 (R): H 9.010 9.010 8.990 0.020 RESID 367 (L): N 123.889 123.889 126.690 -2.801 RESID 367 (L): HA 3.578 3.578 4.160 -0.582 RESID 367 (L): C 177.691 177.691 177.496 0.195 RESID 367 (L): CA 59.229 59.229 57.403 1.826 RESID 367 (L): CB 41.867 41.867 42.128 -0.261 RESID 367 (L): H 9.188 9.188 9.138 0.050 RESID 368 (N): N 112.003 112.003 118.019 -6.016 RESID 368 (N): HA 4.139 4.139 4.576 -0.437 RESID 368 (N): C 177.997 177.997 177.663 0.334 RESID 368 (N): CA 56.656 56.656 57.304 -0.648 RESID 368 (N): CB 38.019 38.019 37.782 0.237 RESID 368 (N): H 8.495 8.495 8.249 0.246 RESID 369 (E): N 118.127 118.127 120.284 -2.157 RESID 369 (E): HA 4.217 4.217 4.072 0.145 RESID 369 (E): C 179.542 179.542 178.657 0.885 RESID 369 (E): CA 59.243 59.243 59.589 -0.346 RESID 369 (E): CB 29.696 29.696 29.409 0.287 RESID 369 (E): H 7.138 7.138 8.083 -0.945 RESID 370 (I): N 124.298 124.298 120.837 3.461 RESID 370 (I): HA 3.856 3.856 3.802 0.054 RESID 370 (I): C 179.098 179.098 178.604 0.494 RESID 370 (I): CA 66.383 66.383 65.784 0.599 RESID 370 (I): CB 38.318 38.318 37.960 0.358 RESID 370 (I): H 7.828 7.828 8.428 -0.600 RESID 371 (Y): N 117.604 117.604 117.787 -0.183 RESID 371 (Y): HA 4.594 4.594 4.405 0.189 RESID 371 (Y): C 178.123 178.123 178.615 -0.492 RESID 371 (Y): CA 58.344 58.344 60.350 -2.006 RESID 371 (Y): CB 36.882 36.882 37.176 -0.294 RESID 371 (Y): H 7.977 7.977 7.809 0.168 RESID 372 (N): N 115.807 115.807 118.341 -2.534 RESID 372 (N): HA 4.621 4.621 4.618 0.003 RESID 372 (N): C 177.792 177.792 177.405 0.387 RESID 372 (N): CA 56.306 56.306 56.862 -0.556 RESID 372 (N): CB 38.618 38.618 38.586 0.032 RESID 372 (N): H 8.144 8.144 8.680 -0.536 RESID 373 (W): N 124.052 124.052 122.747 1.305 RESID 373 (W): HA 4.005 4.005 4.274 -0.269 RESID 373 (W): C 180.002 180.002 178.218 1.784 RESID 373 (W): CA 63.283 63.283 61.872 1.411 RESID 373 (W): CB 29.816 29.816 29.444 0.372 RESID 373 (W): H 8.656 8.656 8.520 0.136 RESID 374 (F): N 121.997 121.997 117.859 4.138 RESID 374 (F): HA 3.716 3.716 4.055 -0.339 RESID 374 (F): C 177.068 177.068 178.177 -1.109 RESID 374 (F): CA 62.874 62.874 62.348 0.526 RESID 374 (F): CB 40.175 40.175 38.285 1.890 RESID 374 (F): H 8.792 8.792 8.360 0.432 RESID 375 (A): N 116.174 116.174 121.728 -5.554 RESID 375 (A): HA 3.653 3.653 4.175 -0.522 RESID 375 (A): C 178.979 178.979 179.001 -0.022 RESID 375 (A): CA 54.699 54.699 54.854 -0.155 RESID 375 (A): CB 19.338 19.338 18.696 0.642 RESID 375 (A): H 7.781 7.781 8.548 -0.767 RESID 376 (S): N 109.577 109.577 113.119 -3.542 RESID 376 (S): HA 4.247 4.247 4.274 -0.027 RESID 376 (S): C 175.310 175.310 175.879 -0.569 RESID 376 (S): CA 60.568 60.568 61.526 -0.958 RESID 376 (S): CB 64.694 64.694 63.413 1.281 RESID 376 (S): H 7.909 7.909 8.257 -0.348 RESID 377 (N): N 114.898 114.898 117.503 -2.605 RESID 377 (N): HA 4.476 4.476 4.509 -0.033 RESID 377 (N): C 174.184 174.184 175.041 -0.857 RESID 377 (N): CA 54.752 54.752 54.247 0.505 RESID 377 (N): CB 40.661 40.661 39.678 0.983 RESID 377 (N): H 7.405 7.405 8.026 -0.621 RESID 378 (V): N 121.731 121.731 122.044 -0.313 RESID 378 (V): HA 4.640 4.640 4.534 0.106 RESID 378 (V): C 174.265 174.265 174.640 -0.375 RESID 378 (V): CA 59.347 59.347 59.346 0.000 RESID 378 (V): CB 33.127 33.127 32.933 0.194 RESID 378 (V): H 7.633 7.633 7.900 -0.267 RESID 379 (P): HA 4.154 4.154 4.216 -0.062 RESID 379 (P): C 177.422 177.422 178.096 -0.674 RESID 379 (P): CA 66.261 66.261 65.369 0.892 RESID 379 (P): CB 32.322 32.322 32.008 0.314 RESID 380 (Y): N 116.348 116.348 118.021 -1.673 RESID 380 (Y): HA 3.864 3.864 4.115 -0.251 RESID 380 (Y): C 177.491 177.491 177.059 0.432 RESID 380 (Y): CA 62.069 62.069 60.865 1.204 RESID 380 (Y): CB 40.234 40.234 37.963 2.271 RESID 380 (Y): H 8.530 8.530 8.093 0.437 RESID 381 (F): N 115.378 115.378 117.327 -1.949 RESID 381 (F): HA 3.678 3.678 4.011 -0.333 RESID 381 (F): C 178.253 178.253 178.202 0.051 RESID 381 (F): CA 60.595 60.595 59.517 1.078 RESID 381 (F): CB 37.421 37.421 38.490 -1.069 RESID 381 (F): H 7.065 7.065 7.505 -0.440 RESID 382 (G): N 107.322 107.322 107.570 -0.248 RESID 382 (G): C 175.114 175.114 174.829 0.285 RESID 382 (G): CA 47.972 47.972 46.752 1.220 RESID 382 (G): H 8.176 8.176 8.148 0.028 RESID 383 (N): N 116.030 116.030 117.213 -1.183 RESID 383 (N): HA 4.921 4.921 4.555 0.366 RESID 383 (N): C 175.370 175.370 175.405 -0.035 RESID 383 (N): CA 53.439 53.439 53.873 -0.434 RESID 383 (N): CB 39.695 39.695 39.017 0.678 RESID 383 (N): H 7.458 7.458 7.322 0.136 RESID 384 (R): N 123.074 123.074 121.150 1.924 RESID 384 (R): HA 4.751 4.751 4.675 0.076 RESID 384 (R): C 176.031 176.031 175.621 0.410 RESID 384 (R): CA 55.074 55.074 55.556 -0.482 RESID 384 (R): CB 31.074 31.074 29.969 1.105 RESID 384 (R): H 7.876 7.876 7.794 0.082 RESID 385 (T): N 108.028 108.028 112.062 -4.034 RESID 385 (T): HA 4.590 4.590 4.566 0.024 RESID 385 (T): C 176.794 176.794 175.152 1.642 RESID 385 (T): CA 62.846 62.846 61.527 1.319 RESID 385 (T): CB 70.771 70.771 69.933 0.838 RESID 385 (T): H 7.778 7.778 8.272 -0.494 RESID 386 (S): N 119.570 119.570 116.847 2.723 RESID 386 (S): C 175.890 175.890 175.515 0.375 RESID 386 (S): CA 58.671 58.671 56.368 2.303 RESID 386 (S): CB 64.604 64.604 64.314 0.290 RESID 386 (S): H 8.386 8.386 7.965 0.421 RESID 387 (Q): HA 3.872 3.872 3.963 -0.091 RESID 387 (Q): C 178.290 178.290 177.714 0.576 RESID 387 (Q): CA 60.266 60.266 58.967 1.299 RESID 387 (Q): CB 28.349 28.349 28.858 -0.509 RESID 388 (E): N 116.821 116.821 116.469 0.352 RESID 388 (E): HA 4.118 4.118 4.246 -0.128 RESID 388 (E): C 179.055 179.055 178.316 0.739 RESID 388 (E): CA 59.576 59.576 57.654 1.922 RESID 388 (E): CB 29.802 29.802 29.116 0.686 RESID 388 (E): H 8.851 8.851 8.548 0.303 RESID 389 (Q): N 116.070 116.070 118.098 -2.028 RESID 389 (Q): HA 4.336 4.336 4.296 0.040 RESID 389 (Q): C 177.801 177.801 177.995 -0.194 RESID 389 (Q): CA 57.647 57.647 58.267 -0.620 RESID 389 (Q): CB 29.677 29.677 29.039 0.638 RESID 389 (Q): H 7.634 7.634 7.456 0.178 RESID 390 (S): N 113.349 113.349 113.299 0.050 RESID 390 (S): HA 4.217 4.217 4.859 -0.642 RESID 390 (S): C 174.713 174.713 175.551 -0.838 RESID 390 (S): CA 59.242 59.242 59.336 -0.094 RESID 390 (S): CB 65.382 65.382 63.545 1.837 RESID 390 (S): H 8.232 8.232 8.452 -0.220 RESID 391 (A): N 124.819 124.819 125.893 -1.074 RESID 391 (A): HA 3.716 3.716 3.743 -0.027 RESID 391 (A): C 180.395 180.395 179.327 1.068 RESID 391 (A): CA 55.690 55.690 55.462 0.227 RESID 391 (A): CB 18.320 18.320 18.044 0.276 RESID 391 (A): H 7.064 7.064 7.360 -0.296 RESID 392 (G): N 104.842 104.842 105.457 -0.615 RESID 392 (G): C 176.871 176.871 175.685 1.186 RESID 392 (G): CA 47.597 47.597 46.720 0.877 RESID 392 (G): H 8.290 8.290 8.758 -0.468 RESID 393 (W): N 122.918 122.918 120.175 2.743 RESID 393 (W): HA 4.754 4.754 4.555 0.199 RESID 393 (W): C 179.303 179.303 177.676 1.627 RESID 393 (W): CA 59.469 59.469 57.884 1.585 RESID 393 (W): CB 30.214 30.214 28.572 1.642 RESID 393 (W): H 8.078 8.078 7.898 0.180 RESID 394 (K): N 123.722 123.722 120.797 2.925 RESID 394 (K): HA 3.394 3.394 3.425 -0.031 RESID 394 (K): C 179.354 179.354 178.784 0.570 RESID 394 (K): CA 60.863 60.863 60.162 0.701 RESID 394 (K): CB 31.732 31.732 31.453 0.279 RESID 394 (K): H 7.719 7.719 7.776 -0.057 RESID 395 (N): N 118.036 118.036 117.751 0.285 RESID 395 (N): HA 4.255 4.255 4.187 0.068 RESID 395 (N): C 178.194 178.194 177.056 1.138 RESID 395 (N): CA 56.763 56.763 56.314 0.449 RESID 395 (N): CB 38.798 38.798 38.161 0.637 RESID 395 (N): H 7.679 7.679 8.070 -0.391 RESID 396 (S): N 117.816 117.816 116.595 1.221 RESID 396 (S): HA 4.119 4.119 4.007 0.112 RESID 396 (S): C 177.682 177.682 176.444 1.238 RESID 396 (S): CA 63.167 63.167 62.124 1.043 RESID 396 (S): CB 62.449 62.449 62.820 -0.371 RESID 396 (S): H 8.228 8.228 8.159 0.069 RESID 397 (I): N 125.811 125.811 122.872 2.939 RESID 397 (I): HA 3.253 3.253 3.781 -0.528 RESID 397 (I): C 176.616 176.616 177.760 -1.144 RESID 397 (I): CA 67.027 67.027 65.398 1.629 RESID 397 (I): CB 38.318 38.318 37.740 0.578 RESID 397 (I): H 8.036 8.036 7.881 0.155 RESID 398 (R): N 118.284 118.284 118.461 -0.177 RESID 398 (R): HA 3.642 3.642 3.793 -0.151 RESID 398 (R): C 179.268 179.268 178.960 0.308 RESID 398 (R): CA 60.890 60.890 58.810 2.080 RESID 398 (R): CB 30.236 30.236 29.186 1.050 RESID 398 (R): H 7.799 7.799 8.341 -0.542 RESID 399 (H): N 118.053 118.053 118.916 -0.863 RESID 399 (H): HA 4.320 4.320 4.134 0.186 RESID 399 (H): C 177.716 177.716 177.650 0.066 RESID 399 (H): CA 59.335 59.335 58.619 0.716 RESID 399 (H): CB 30.475 30.475 29.461 1.014 RESID 399 (H): H 8.589 8.589 7.993 0.596 RESID 400 (N): N 117.586 117.586 117.893 -0.307 RESID 400 (N): HA 4.237 4.237 4.339 -0.102 RESID 400 (N): C 177.187 177.187 177.729 -0.542 RESID 400 (N): CA 57.995 57.995 56.515 1.480 RESID 400 (N): CB 40.893 40.893 38.497 2.396 RESID 400 (N): H 7.942 7.942 7.934 0.008 RESID 401 (L): N 119.911 119.911 119.190 0.721 RESID 401 (L): HA 3.774 3.774 3.764 0.010 RESID 401 (L): C 176.779 176.779 178.640 -1.861 RESID 401 (L): CA 57.728 57.728 57.302 0.426 RESID 401 (L): CB 40.896 40.896 41.258 -0.361 RESID 401 (L): H 7.932 7.932 7.719 0.213 RESID 402 (S): N 109.619 109.619 112.421 -2.802 RESID 402 (S): HA 4.464 4.464 4.126 0.338 RESID 402 (S): C 175.363 175.363 176.015 -0.652 RESID 402 (S): CA 60.319 60.319 59.362 0.957 RESID 402 (S): CB 64.724 64.724 63.178 1.546 RESID 402 (S): H 7.136 7.136 7.333 -0.197 RESID 403 (L): N 121.043 121.043 121.278 -0.235 RESID 403 (L): HA 4.285 4.285 3.847 0.438 RESID 403 (L): C 177.566 177.566 177.271 0.295 RESID 403 (L): CA 56.110 56.110 56.829 -0.719 RESID 403 (L): CB 43.809 43.809 42.181 1.628 RESID 403 (L): H 7.454 7.454 7.672 -0.218 RESID 404 (H): HA 4.762 4.762 4.788 -0.026 RESID 404 (H): CB 30.214 30.214 32.953 -2.739 RESID 405 (S): HA 4.437 4.437 4.495 -0.058 RESID 405 (S): C 174.325 174.325 174.799 -0.474 RESID 405 (S): CA 59.944 59.944 59.366 0.578 RESID 405 (S): CB 63.285 63.285 63.126 0.159 RESID 406 (R): N 119.643 119.643 118.422 1.221 RESID 406 (R): HA 3.985 3.985 4.391 -0.406 RESID 406 (R): C 175.091 175.091 175.160 -0.069 RESID 406 (R): CA 57.995 57.995 57.092 0.903 RESID 406 (R): CB 31.313 31.313 30.416 0.897 RESID 406 (R): H 7.695 7.695 8.359 -0.664 RESID 407 (F): N 117.424 117.424 121.032 -3.608 RESID 407 (F): HA 5.638 5.638 4.726 0.912 RESID 407 (F): C 174.790 174.790 173.772 1.018 RESID 407 (F): CA 55.663 55.663 56.751 -1.088 RESID 407 (F): CB 42.091 42.091 42.044 0.047 RESID 407 (F): H 8.113 8.113 7.363 0.750 RESID 408 (M): N 120.470 120.470 123.895 -3.425 RESID 408 (M): HA 4.962 4.962 4.566 0.396 RESID 408 (M): CA 54.491 54.491 54.259 0.232 RESID 408 (M): CB 37.012 37.012 35.923 1.089 RESID 408 (M): H 9.525 9.525 8.248 1.277 RESID 409 (R): N 124.783 124.783 123.929 0.854 RESID 409 (R): HA 4.233 4.233 4.390 -0.157 RESID 409 (R): CA 54.491 54.491 55.083 -0.592 RESID 409 (R): CB 31.509 31.509 32.315 -0.806 RESID 409 (R): H 8.207 8.207 8.275 -0.068 RESID 410 (I): N 125.761 125.761 125.536 0.225 RESID 410 (I): HA 4.219 4.219 4.252 -0.033 RESID 410 (I): CA 59.994 59.994 60.710 -0.716 RESID 410 (I): CB 39.601 39.601 39.513 0.088 RESID 410 (I): H 8.898 8.898 7.954 0.944 RESID 411 (Q): N 124.638 124.638 124.279 0.359 RESID 411 (Q): HA 4.492 4.492 4.158 0.334 RESID 411 (Q): C 175.363 175.363 175.349 0.014 RESID 411 (Q): CA 55.662 55.662 55.726 -0.064 RESID 411 (Q): CB 30.834 30.834 29.070 1.764 RESID 411 (Q): H 8.484 8.484 8.525 -0.041 RESID 412 (N): N 121.426 121.426 122.923 -1.497 RESID 412 (N): HA 4.715 4.715 4.390 0.325 RESID 412 (N): C 175.040 175.040 174.664 0.376 RESID 412 (N): CA 53.359 53.359 53.209 0.150 RESID 412 (N): CB 39.636 39.636 38.599 1.037 RESID 412 (N): H 8.490 8.490 8.553 -0.063 RESID 413 (E): N 121.627 121.627 126.298 -4.671 RESID 413 (E): HA 4.312 4.312 4.606 -0.294 RESID 413 (E): C 176.948 176.948 175.461 1.487 RESID 413 (E): CA 57.164 57.164 55.953 1.211 RESID 413 (E): CB 30.355 30.355 30.300 0.055 RESID 413 (E): H 8.599 8.599 8.786 -0.187 RESID 414 (G): N 109.886 109.886 111.483 -1.597 RESID 414 (G): C 174.022 174.022 172.886 1.136 RESID 414 (G): CA 45.346 45.346 46.199 -0.853 RESID 414 (G): H 8.361 8.361 8.273 0.088 RESID 415 (A): N 123.964 123.964 124.383 -0.419 RESID 415 (A): HA 4.305 4.305 4.900 -0.595 RESID 415 (A): C 178.680 178.680 177.236 1.444 RESID 415 (A): CA 53.090 53.090 51.519 1.571 RESID 415 (A): CB 19.278 19.278 19.553 -0.275 RESID 415 (A): H 8.303 8.303 8.187 0.116 RESID 416 (G): N 108.791 108.791 112.776 -3.985 RESID 416 (G): C 174.696 174.696 174.415 0.281 RESID 416 (G): CA 45.989 45.989 45.771 0.218 RESID 416 (G): H 8.490 8.490 8.590 -0.100 RESID 417 (K): N 119.953 119.953 121.737 -1.784 RESID 417 (K): HA 4.348 4.348 4.273 0.075 RESID 417 (K): C 176.718 176.718 175.993 0.725 RESID 417 (K): CA 56.258 56.258 55.564 0.694 RESID 417 (K): CB 33.049 33.049 32.430 0.619 RESID 417 (K): H 8.068 8.068 8.273 -0.205 RESID 418 (S): N 116.367 116.367 117.312 -0.945 RESID 418 (S): HA 4.470 4.470 4.271 0.199 RESID 418 (S): C 173.638 173.638 173.693 -0.055 RESID 418 (S): CA 58.544 58.544 59.227 -0.683 RESID 418 (S): CB 64.604 64.604 63.042 1.562 RESID 418 (S): H 8.139 8.139 7.461 0.678 RESID 419 (S): N 116.861 116.861 120.228 -3.367 RESID 419 (S): HA 4.698 4.698 4.483 0.215 RESID 419 (S): C 174.344 174.344 173.638 0.706 RESID 419 (S): CA 58.456 58.456 57.717 0.739 RESID 419 (S): CB 65.442 65.442 63.989 1.453 RESID 419 (S): H 8.096 8.096 7.909 0.187 RESID 420 (W): N 121.956 121.956 122.979 -1.023 RESID 420 (W): HA 4.731 4.731 5.361 -0.630 RESID 420 (W): C 175.034 175.034 174.202 0.832 RESID 420 (W): CA 57.007 57.007 55.956 1.051 RESID 420 (W): CB 32.803 32.803 32.105 0.698 RESID 420 (W): H 8.526 8.526 8.102 0.424 RESID 421 (W): HA 5.300 5.300 5.168 0.132 RESID 421 (W): CA 57.081 57.081 56.201 0.880 RESID 421 (W): CB 31.509 31.509 32.555 -1.046 RESID 422 (V): N 112.446 112.446 114.487 -2.041 RESID 422 (V): HA 5.206 5.206 4.285 0.921 RESID 422 (V): C 176.095 176.095 174.326 1.769 RESID 422 (V): CA 59.302 59.302 59.039 0.263 RESID 422 (V): CB 37.335 37.335 35.460 1.875 RESID 422 (V): H 8.947 8.947 8.786 0.161 RESID 423 (I): N 121.997 121.997 120.665 1.332 RESID 423 (I): HA 4.552 4.552 4.549 0.003 RESID 423 (I): C 175.733 175.733 175.654 0.079 RESID 423 (I): CA 61.023 61.023 61.398 -0.376 RESID 423 (I): CB 38.977 38.977 38.683 0.294 RESID 423 (I): H 8.792 8.792 8.206 0.586 RESID 424 (N): N 126.653 126.653 125.053 1.600 RESID 424 (N): HA 4.761 4.761 4.694 0.067 RESID 424 (N): C 174.915 174.915 175.104 -0.189 RESID 424 (N): CA 50.931 50.931 51.429 -0.498 RESID 424 (N): CB 39.277 39.277 39.535 -0.258 RESID 424 (N): H 8.744 8.744 8.230 0.514 RESID 425 (P): HA 4.363 4.363 4.459 -0.096 RESID 425 (P): C 176.912 176.912 176.447 0.465 RESID 425 (P): CA 64.066 64.066 64.071 -0.005 RESID 425 (P): CB 32.750 32.750 32.394 0.356 RESID 426 (D): N 118.148 118.148 118.335 -0.187 RESID 426 (D): HA 4.623 4.623 4.572 0.051 RESID 426 (D): C 175.814 175.814 177.006 -1.192 RESID 426 (D): CA 54.511 54.511 54.844 -0.333 RESID 426 (D): CB 41.552 41.552 41.252 0.299 RESID 426 (D): H 7.864 7.864 8.739 -0.875 RESID 427 (A): N 123.416 123.416 120.589 2.827 RESID 427 (A): HA 4.239 4.239 4.365 -0.126 RESID 427 (A): C 177.400 177.400 176.802 0.598 RESID 427 (A): CA 52.581 52.581 53.178 -0.597 RESID 427 (A): CB 19.398 19.398 19.893 -0.495 RESID 427 (A): H 7.550 7.550 7.648 -0.098 RESID 428 (K): N 121.997 121.997 116.947 5.050 RESID 428 (K): HA 4.580 4.580 4.813 -0.233 RESID 428 (K): C 174.607 174.607 174.123 0.484 RESID 428 (K): CA 54.491 54.491 53.111 1.381 RESID 428 (K): CB 32.803 32.803 32.446 0.357 RESID 428 (K): H 8.124 8.124 7.509 0.615 RESID 429 (P): HA 4.426 4.426 4.448 -0.022 RESID 429 (P): C 177.695 177.695 177.145 0.550 RESID 429 (P): CA 63.719 63.719 63.169 0.550 RESID 429 (P): CB 32.391 32.391 32.141 0.250 RESID 430 (G): N 109.390 109.390 108.942 0.448 RESID 430 (G): C 174.142 174.142 173.668 0.474 RESID 430 (G): CA 45.426 45.426 44.265 1.161 RESID 430 (G): H 8.477 8.477 7.884 0.593 RESID 431 (R): N 120.364 120.364 117.830 2.534 RESID 431 (R): HA 4.343 4.343 3.999 0.344 RESID 431 (R): C 176.022 176.022 176.166 -0.144 RESID 431 (R): CA 56.065 56.065 57.914 -1.849 RESID 431 (R): CB 31.193 31.193 28.328 2.865 RESID 431 (R): H 8.153 8.153 8.895 -0.742 RESID 432 (N): N 121.167 121.167 119.292 1.875 RESID 432 (N): HA 4.976 4.976 5.018 -0.042 RESID 432 (N): CA 51.578 51.578 50.897 0.681 RESID 432 (N): CB 39.277 39.277 38.567 0.710 RESID 432 (N): H 8.574 8.574 7.975 0.599 RESID 433 (P): HA 4.426 4.426 4.479 -0.053 RESID 433 (P): C 177.031 177.031 176.344 0.687 RESID 433 (P): CA 63.692 63.692 62.922 0.770 RESID 433 (P): CB 32.391 32.391 32.300 0.091 RESID 434 (R): N 120.613 120.613 126.410 -5.797 RESID 434 (R): HA 4.339 4.339 4.379 -0.040 RESID 434 (R): C 176.513 176.513 176.111 0.402 RESID 434 (R): CA 56.562 56.562 55.754 0.808 RESID 434 (R): CB 30.954 30.954 29.904 1.050 RESID 434 (R): H 8.327 8.327 8.452 -0.125 RESID 435 (R): N 122.190 122.190 125.002 -2.812 RESID 435 (R): HA 4.344 4.344 4.616 -0.272 RESID 435 (R): C 176.266 176.266 175.960 0.306 RESID 435 (R): CA 56.351 56.351 55.966 0.385 RESID 435 (R): CB 31.119 31.119 30.373 0.746 RESID 435 (R): H 8.243 8.243 8.628 -0.385 RESID 436 (Q): N 122.119 122.119 117.382 4.737 RESID 436 (Q): HA 4.342 4.342 4.346 -0.004 RESID 436 (Q): C 176.022 176.022 176.613 -0.591 RESID 436 (Q): CA 56.039 56.039 56.998 -0.959 RESID 436 (Q): CB 29.816 29.816 29.318 0.498 RESID 436 (Q): H 8.431 8.431 8.270 0.162 RESID 437 (R): N 122.860 122.860 118.675 4.185 RESID 437 (R): HA 4.338 4.338 4.543 -0.205 RESID 437 (R): C 176.402 176.402 176.810 -0.408 RESID 437 (R): CA 56.629 56.629 55.976 0.653 RESID 437 (R): CB 31.074 31.074 31.105 -0.031 RESID 437 (R): H 8.480 8.480 8.243 0.237 RESID 438 (S): N 117.240 117.240 113.277 3.963 RESID 438 (S): HA 4.467 4.467 4.759 -0.292 RESID 438 (S): C 174.389 174.389 173.913 0.476 RESID 438 (S): CA 58.522 58.522 58.705 -0.183 RESID 438 (S): CB 64.364 64.364 63.070 1.294 RESID 438 (S): H 8.390 8.390 8.313 0.077 RESID 439 (A): N 126.108 126.108 123.991 2.117 RESID 439 (A): HA 4.399 4.399 4.602 -0.203 RESID 439 (A): C 177.887 177.887 176.918 0.969 RESID 439 (A): CA 52.984 52.984 51.109 1.875 RESID 439 (A): CB 19.757 19.757 20.116 -0.359 RESID 439 (A): H 8.446 8.446 7.455 0.991 RESID 440 (T): N 112.958 112.958 115.591 -2.633 RESID 440 (T): HA 4.339 4.339 4.399 -0.060 RESID 440 (T): C 174.432 174.432 173.948 0.484 RESID 440 (T): CA 61.989 61.989 61.848 0.141 RESID 440 (T): CB 70.292 70.292 67.434 2.858 RESID 440 (T): H 8.090 8.090 8.263 -0.173 RESID 441 (L): N 124.863 124.863 130.326 -5.463 RESID 441 (L): HA 4.397 4.397 4.562 -0.165 RESID 441 (L): C 176.342 176.342 176.460 -0.118 RESID 441 (L): CA 55.503 55.503 54.740 0.763 RESID 441 (L): CB 42.630 42.630 41.529 1.101 RESID 441 (L): H 8.232 8.232 8.525 -0.293 N HA C CA CB H RESID 344 (W): 7.351 -0.099 -0.959 0.377 -1.413 1.908 RESID 345 (G): 4.149 ----- -0.487 -1.200 ----- -0.059 RESID 346 (A): -1.429 -0.440 1.400 1.050 0.165 -0.005 RESID 347 (E): -2.121 -0.411 -1.055 1.247 0.948 0.011 RESID 348 (S): 0.826 -0.204 0.194 -0.277 1.440 0.152 RESID 349 (Y): -5.054 -0.498 1.198 1.609 1.726 -0.226 RESID 350 (S): -2.476 -0.330 0.367 0.313 0.300 -0.441 RESID 351 (D): 0.366 0.031 1.769 -0.181 0.276 -0.213 RESID 352 (L): 1.726 -0.032 -1.106 0.867 1.573 0.426 RESID 353 (I): -0.490 -0.269 -0.290 0.413 0.490 -0.248 RESID 354 (A): -2.715 0.024 -0.120 0.454 -0.092 -0.064 RESID 355 (K): -0.183 -0.152 -0.190 1.439 0.902 0.200 RESID 356 (A): 1.593 -0.604 2.372 0.309 -0.336 0.214 RESID 357 (L): -0.765 -0.108 0.498 1.456 0.478 -0.102 RESID 358 (K): -0.668 -0.042 -2.201 -1.308 0.417 -0.587 RESID 359 (S): 0.715 0.011 -0.801 -0.556 0.743 -0.253 RESID 360 (T): -3.476 0.248 2.482 -1.188 3.699 -0.348 RESID 361 (F): -1.259 0.208 1.360 0.065 -0.381 1.349 RESID 362 (D): -2.288 -0.110 1.096 -1.476 -0.553 0.079 RESID 363 (G): 2.601 ----- 0.193 1.542 ----- -0.392 RESID 364 (R): -3.835 1.360 1.492 -1.408 2.319 -0.528 RESID 365 (M): -1.208 0.465 2.502 2.480 3.181 0.866 RESID 366 (R): -2.189 0.123 1.834 -1.422 -0.157 0.020 RESID 367 (L): -2.801 -0.582 0.195 1.826 -0.261 0.050 RESID 368 (N): -6.016 -0.437 0.334 -0.648 0.237 0.246 RESID 369 (E): -2.157 0.145 0.885 -0.346 0.287 -0.945 RESID 370 (I): 3.461 0.054 0.494 0.599 0.358 -0.600 RESID 371 (Y): -0.183 0.189 -0.492 -2.006 -0.294 0.168 RESID 372 (N): -2.534 0.003 0.387 -0.556 0.032 -0.536 RESID 373 (W): 1.305 -0.269 1.784 1.411 0.372 0.136 RESID 374 (F): 4.138 -0.339 -1.109 0.526 1.890 0.432 RESID 375 (A): -5.554 -0.522 -0.022 -0.155 0.642 -0.767 RESID 376 (S): -3.542 -0.027 -0.569 -0.958 1.281 -0.348 RESID 377 (N): -2.605 -0.033 -0.857 0.505 0.983 -0.621 RESID 378 (V): -0.313 0.106 -0.375 0.000 0.194 -0.267 RESID 379 (P): ----- -0.062 -0.674 0.892 0.314 ----- RESID 380 (Y): -1.673 -0.251 0.432 1.204 2.271 0.437 RESID 381 (F): -1.949 -0.333 0.051 1.078 -1.069 -0.440 RESID 382 (G): -0.248 ----- 0.285 1.220 ----- 0.028 RESID 383 (N): -1.183 0.366 -0.035 -0.434 0.678 0.136 RESID 384 (R): 1.924 0.076 0.410 -0.482 1.105 0.082 RESID 385 (T): -4.034 0.024 1.642 1.319 0.838 -0.494 RESID 386 (S): 2.723 ----- 0.375 2.303 0.290 0.421 RESID 387 (Q): ----- -0.091 0.576 1.299 -0.509 ----- RESID 388 (E): 0.352 -0.128 0.739 1.922 0.686 0.303 RESID 389 (Q): -2.028 0.040 -0.194 -0.620 0.638 0.178 RESID 390 (S): 0.050 -0.642 -0.838 -0.094 1.837 -0.220 RESID 391 (A): -1.074 -0.027 1.068 0.227 0.276 -0.296 RESID 392 (G): -0.615 ----- 1.186 0.877 ----- -0.468 RESID 393 (W): 2.743 0.199 1.627 1.585 1.642 0.180 RESID 394 (K): 2.925 -0.031 0.570 0.701 0.279 -0.057 RESID 395 (N): 0.285 0.068 1.138 0.449 0.637 -0.391 RESID 396 (S): 1.221 0.112 1.238 1.043 -0.371 0.069 RESID 397 (I): 2.939 -0.528 -1.144 1.629 0.578 0.155 RESID 398 (R): -0.177 -0.151 0.308 2.080 1.050 -0.542 RESID 399 (H): -0.863 0.186 0.066 0.716 1.014 0.596 RESID 400 (N): -0.307 -0.102 -0.542 1.480 2.396 0.008 RESID 401 (L): 0.721 0.010 -1.861 0.426 -0.361 0.213 RESID 402 (S): -2.802 0.338 -0.652 0.957 1.546 -0.197 RESID 403 (L): -0.235 0.438 0.295 -0.719 1.628 -0.218 RESID 404 (H): ----- -0.026 ----- ----- -2.739 ----- RESID 405 (S): ----- -0.058 -0.474 0.578 0.159 ----- RESID 406 (R): 1.221 -0.406 -0.069 0.903 0.897 -0.664 RESID 407 (F): -3.608 0.912 1.018 -1.088 0.047 0.750 RESID 408 (M): -3.425 0.396 ----- 0.232 1.089 1.277 RESID 409 (R): 0.854 -0.157 ----- -0.592 -0.806 -0.068 RESID 410 (I): 0.225 -0.033 ----- -0.716 0.088 0.944 RESID 411 (Q): 0.359 0.334 0.014 -0.064 1.764 -0.041 RESID 412 (N): -1.497 0.325 0.376 0.150 1.037 -0.063 RESID 413 (E): -4.671 -0.294 1.487 1.211 0.055 -0.187 RESID 414 (G): -1.597 ----- 1.136 -0.853 ----- 0.088 RESID 415 (A): -0.419 -0.595 1.444 1.571 -0.275 0.116 RESID 416 (G): -3.985 ----- 0.281 0.218 ----- -0.100 RESID 417 (K): -1.784 0.075 0.725 0.694 0.619 -0.205 RESID 418 (S): -0.945 0.199 -0.055 -0.683 1.562 0.678 RESID 419 (S): -3.367 0.215 0.706 0.739 1.453 0.187 RESID 420 (W): -1.023 -0.630 0.832 1.051 0.698 0.424 RESID 421 (W): ----- 0.132 ----- 0.880 -1.046 ----- RESID 422 (V): -2.041 0.921 1.769 0.263 1.875 0.161 RESID 423 (I): 1.332 0.003 0.079 -0.376 0.294 0.586 RESID 424 (N): 1.600 0.067 -0.189 -0.498 -0.258 0.514 RESID 425 (P): ----- -0.096 0.465 -0.005 0.356 ----- RESID 426 (D): -0.187 0.051 -1.192 -0.333 0.299 -0.875 RESID 427 (A): 2.827 -0.126 0.598 -0.597 -0.495 -0.098 RESID 428 (K): 5.050 -0.233 0.484 1.381 0.357 0.615 RESID 429 (P): ----- -0.022 0.550 0.550 0.250 ----- RESID 430 (G): 0.448 ----- 0.474 1.161 ----- 0.593 RESID 431 (R): 2.534 0.344 -0.144 -1.849 2.865 -0.742 RESID 432 (N): 1.875 -0.042 ----- 0.681 0.710 0.599 RESID 433 (P): ----- -0.053 0.687 0.770 0.091 ----- RESID 434 (R): -5.797 -0.040 0.402 0.808 1.050 -0.125 RESID 435 (R): -2.812 -0.272 0.306 0.385 0.746 -0.385 RESID 436 (Q): 4.737 -0.004 -0.591 -0.959 0.498 0.162 RESID 437 (R): 4.185 -0.205 -0.408 0.653 -0.031 0.237 RESID 438 (S): 3.963 -0.292 0.476 -0.183 1.294 0.077 RESID 439 (A): 2.117 -0.203 0.969 1.875 -0.359 0.991 RESID 440 (T): -2.633 -0.060 0.484 0.141 2.858 -0.173 RESID 441 (L): -5.463 -0.165 -0.118 0.763 1.101 -0.293 DATA CS_STAT_INFO N RMS: 2.711 ppm Count: 90 Average Difference: 0.454 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 91 Average Difference: 0.033 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.982 ppm Count: 93 Average Difference: -0.312 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 98 Average Difference: -0.361 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 92 Average Difference: -0.624 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 90 Average Difference: -0.035 +/- 0.494 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 4.129 -0.088 RESID 343 (P): C 174.172 174.172 176.693 -2.521 RESID 343 (P): CA 65.174 65.174 64.539 0.635 RESID 343 (P): CB 32.480 32.480 32.164 0.316 RESID 344 (W): N 122.425 122.425 119.009 3.416 RESID 344 (W): HA 4.372 4.372 4.413 -0.041 RESID 344 (W): C 174.887 174.887 176.074 -1.187 RESID 344 (W): CA 56.991 56.991 57.519 -0.528 RESID 344 (W): CB 28.513 28.513 29.466 -0.953 RESID 344 (W): H 9.033 9.033 7.369 1.664 RESID 345 (G): N 111.841 111.841 107.313 4.528 RESID 345 (G): C 172.529 172.529 173.165 -0.636 RESID 345 (G): CA 44.033 44.033 44.989 -0.956 RESID 345 (G): H 6.908 6.908 7.499 -0.591 RESID 346 (A): N 121.121 121.121 123.416 -2.295 RESID 346 (A): HA 4.039 4.039 4.678 -0.639 RESID 346 (A): C 179.149 179.149 177.916 1.233 RESID 346 (A): CA 53.734 53.734 52.421 1.313 RESID 346 (A): CB 19.817 19.817 19.904 -0.087 RESID 346 (A): H 8.381 8.381 8.357 0.024 RESID 347 (E): N 117.999 117.999 119.251 -1.252 RESID 347 (E): HA 4.317 4.317 4.352 -0.035 RESID 347 (E): C 176.616 176.616 176.669 -0.053 RESID 347 (E): CA 58.317 58.317 56.322 1.995 RESID 347 (E): CB 31.133 31.133 30.498 0.635 RESID 347 (E): H 8.740 8.740 8.437 0.303 RESID 348 (S): N 118.274 118.274 114.882 3.392 RESID 348 (S): HA 4.779 4.779 5.089 -0.310 RESID 348 (S): C 175.933 175.933 176.382 -0.449 RESID 348 (S): CA 57.600 57.600 58.274 -0.674 RESID 348 (S): CB 66.145 66.145 64.923 1.222 RESID 348 (S): H 9.103 9.103 8.521 0.582 RESID 349 (Y): N 118.026 118.026 122.206 -4.180 RESID 349 (Y): HA 4.141 4.141 4.549 -0.408 RESID 349 (Y): C 179.191 179.191 178.289 0.902 RESID 349 (Y): CA 65.365 65.365 63.718 1.647 RESID 349 (Y): CB 40.294 40.294 38.101 2.193 RESID 349 (Y): H 9.172 9.172 9.676 -0.504 RESID 350 (S): N 112.002 112.002 113.991 -1.989 RESID 350 (S): HA 3.925 3.925 4.159 -0.234 RESID 350 (S): C 177.172 177.172 176.618 0.554 RESID 350 (S): CA 63.141 63.141 61.718 1.423 RESID 350 (S): CB 62.908 62.908 62.386 0.522 RESID 350 (S): H 8.542 8.542 8.988 -0.446 RESID 351 (D): N 122.398 122.398 122.873 -0.475 RESID 351 (D): HA 4.390 4.390 4.457 -0.067 RESID 351 (D): C 179.798 179.798 178.426 1.372 RESID 351 (D): CA 57.647 57.647 57.657 -0.010 RESID 351 (D): CB 40.893 40.893 40.557 0.336 RESID 351 (D): H 8.115 8.115 8.302 -0.187 RESID 352 (L): N 121.671 121.671 119.878 1.793 RESID 352 (L): HA 3.855 3.855 3.769 0.086 RESID 352 (L): C 177.708 177.708 178.612 -0.904 RESID 352 (L): CA 57.995 57.995 57.443 0.552 RESID 352 (L): CB 43.408 43.408 41.609 1.799 RESID 352 (L): H 8.079 8.079 8.062 0.017 RESID 353 (I): N 119.449 119.449 119.765 -0.316 RESID 353 (I): HA 3.314 3.314 3.391 -0.077 RESID 353 (I): C 177.400 177.400 177.550 -0.150 RESID 353 (I): CA 66.196 66.196 65.447 0.749 RESID 353 (I): CB 38.139 38.139 37.331 0.808 RESID 353 (I): H 8.636 8.636 8.840 -0.204 RESID 354 (A): N 119.386 119.386 122.331 -2.945 RESID 354 (A): HA 4.019 4.019 3.992 0.027 RESID 354 (A): C 179.081 179.081 179.258 -0.177 RESID 354 (A): CA 56.039 56.039 55.519 0.520 RESID 354 (A): CB 17.961 17.961 17.991 -0.029 RESID 354 (A): H 8.071 8.071 8.262 -0.191 RESID 355 (K): N 118.475 118.475 118.878 -0.403 RESID 355 (K): HA 3.622 3.622 3.761 -0.139 RESID 355 (K): C 178.484 178.484 178.331 0.153 RESID 355 (K): CA 60.220 60.220 58.958 1.262 RESID 355 (K): CB 33.049 33.049 32.100 0.949 RESID 355 (K): H 7.467 7.467 7.484 -0.017 RESID 356 (A): N 123.300 123.300 121.348 1.952 RESID 356 (A): HA 1.794 1.794 2.496 -0.702 RESID 356 (A): C 181.060 181.060 179.828 1.232 RESID 356 (A): CA 54.431 54.431 54.135 0.296 RESID 356 (A): CB 17.520 17.520 17.724 -0.204 RESID 356 (A): H 7.394 7.394 7.192 0.202 RESID 357 (L): N 119.048 119.048 119.248 -0.200 RESID 357 (L): HA 3.763 3.763 3.997 -0.234 RESID 357 (L): C 179.849 179.849 179.340 0.509 RESID 357 (L): CA 58.933 58.933 57.888 1.045 RESID 357 (L): CB 41.432 41.432 41.120 0.312 RESID 357 (L): H 8.157 8.157 8.223 -0.066 RESID 358 (K): N 117.047 117.047 118.446 -1.399 RESID 358 (K): HA 4.202 4.202 4.178 0.024 RESID 358 (K): C 177.102 177.102 179.564 -2.462 RESID 358 (K): CA 57.995 57.995 59.085 -1.090 RESID 358 (K): CB 32.451 32.451 31.653 0.798 RESID 358 (K): H 8.030 8.030 8.650 -0.620 RESID 359 (S): N 114.984 114.984 114.546 0.438 RESID 359 (S): HA 4.404 4.404 4.444 -0.040 RESID 359 (S): C 174.525 174.525 175.369 -0.844 RESID 359 (S): CA 60.318 60.318 60.770 -0.452 RESID 359 (S): CB 64.125 64.125 63.842 0.283 RESID 359 (S): H 7.677 7.677 7.771 -0.094 RESID 360 (T): N 112.795 112.795 114.864 -2.069 RESID 360 (T): HA 4.799 4.799 4.583 0.216 RESID 360 (T): C 175.953 175.953 173.880 2.073 RESID 360 (T): CA 60.587 60.587 61.269 -0.682 RESID 360 (T): CB 72.208 72.208 68.413 3.795 RESID 360 (T): H 7.314 7.314 7.951 -0.637 RESID 361 (F): N 121.665 121.665 123.199 -1.534 RESID 361 (F): HA 4.439 4.439 4.367 0.072 RESID 361 (F): C 176.895 176.895 175.566 1.329 RESID 361 (F): CA 60.533 60.533 60.015 0.518 RESID 361 (F): CB 38.977 38.977 39.372 -0.395 RESID 361 (F): H 8.885 8.885 8.051 0.834 RESID 362 (D): N 115.767 115.767 118.259 -2.492 RESID 362 (D): HA 4.477 4.477 4.629 -0.152 RESID 362 (D): C 177.384 177.384 176.105 1.279 RESID 362 (D): CA 52.796 52.796 55.289 -2.493 RESID 362 (D): CB 40.833 40.833 41.101 -0.268 RESID 362 (D): H 8.132 8.132 8.250 -0.118 RESID 363 (G): N 110.670 110.670 108.423 2.247 RESID 363 (G): C 173.237 173.237 172.812 0.425 RESID 363 (G): CA 46.605 46.605 45.431 1.174 RESID 363 (G): H 7.823 7.823 8.357 -0.534 RESID 364 (R): N 114.890 114.890 118.638 -3.748 RESID 364 (R): HA 5.625 5.625 4.444 1.181 RESID 364 (R): C 175.916 175.916 174.574 1.342 RESID 364 (R): CA 53.868 53.868 55.146 -1.278 RESID 364 (R): CB 34.307 34.307 32.377 1.930 RESID 364 (R): H 7.269 7.269 8.175 -0.906 RESID 365 (M): N 118.995 118.995 120.071 -1.076 RESID 365 (M): HA 5.059 5.059 4.885 0.174 RESID 365 (M): C 176.445 176.445 175.217 1.228 RESID 365 (M): CA 56.977 56.977 52.864 4.113 RESID 365 (M): CB 40.577 40.577 36.560 4.017 RESID 365 (M): H 8.714 8.714 8.288 0.426 RESID 366 (R): N 121.877 121.877 122.274 -0.397 RESID 366 (R): HA 4.769 4.769 5.079 -0.310 RESID 366 (R): C 178.544 178.544 177.509 1.035 RESID 366 (R): CA 55.396 55.396 54.083 1.313 RESID 366 (R): CB 31.672 31.672 31.105 0.567 RESID 366 (R): H 9.010 9.010 8.752 0.258 RESID 367 (L): N 123.889 123.889 124.526 -0.637 RESID 367 (L): HA 3.578 3.578 3.789 -0.211 RESID 367 (L): C 177.691 177.691 177.758 -0.067 RESID 367 (L): CA 59.229 59.229 58.295 0.934 RESID 367 (L): CB 41.867 41.867 41.860 0.007 RESID 367 (L): H 9.188 9.188 8.377 0.811 RESID 368 (N): N 112.003 112.003 117.435 -5.432 RESID 368 (N): HA 4.139 4.139 4.667 -0.528 RESID 368 (N): C 177.997 177.997 177.704 0.293 RESID 368 (N): CA 56.656 56.656 56.627 0.029 RESID 368 (N): CB 38.019 38.019 37.352 0.666 RESID 368 (N): H 8.495 8.495 8.739 -0.244 RESID 369 (E): N 118.127 118.127 120.749 -2.622 RESID 369 (E): HA 4.217 4.217 4.189 0.028 RESID 369 (E): C 179.542 179.542 179.105 0.437 RESID 369 (E): CA 59.243 59.243 59.143 0.100 RESID 369 (E): CB 29.696 29.696 29.027 0.669 RESID 369 (E): H 7.138 7.138 8.135 -0.997 RESID 370 (I): N 124.298 124.298 120.593 3.705 RESID 370 (I): HA 3.856 3.856 3.616 0.240 RESID 370 (I): C 179.098 179.098 178.194 0.904 RESID 370 (I): CA 66.383 66.383 65.796 0.587 RESID 370 (I): CB 38.318 38.318 37.571 0.747 RESID 370 (I): H 7.828 7.828 8.126 -0.298 RESID 371 (Y): N 117.604 117.604 118.244 -0.640 RESID 371 (Y): HA 4.594 4.594 4.385 0.209 RESID 371 (Y): C 178.123 178.123 178.702 -0.579 RESID 371 (Y): CA 58.344 58.344 61.107 -2.763 RESID 371 (Y): CB 36.882 36.882 37.355 -0.473 RESID 371 (Y): H 7.977 7.977 7.392 0.585 RESID 372 (N): N 115.807 115.807 118.138 -2.331 RESID 372 (N): HA 4.621 4.621 4.645 -0.024 RESID 372 (N): C 177.792 177.792 177.520 0.272 RESID 372 (N): CA 56.306 56.306 56.380 -0.074 RESID 372 (N): CB 38.618 38.618 38.182 0.436 RESID 372 (N): H 8.144 8.144 8.647 -0.503 RESID 373 (W): N 124.052 124.052 123.704 0.348 RESID 373 (W): HA 4.005 4.005 4.259 -0.254 RESID 373 (W): C 180.002 180.002 177.635 2.367 RESID 373 (W): CA 63.283 63.283 62.388 0.895 RESID 373 (W): CB 29.816 29.816 29.222 0.594 RESID 373 (W): H 8.656 8.656 8.582 0.074 RESID 374 (F): N 121.997 121.997 117.673 4.324 RESID 374 (F): HA 3.716 3.716 3.996 -0.280 RESID 374 (F): C 177.068 177.068 178.145 -1.077 RESID 374 (F): CA 62.874 62.874 62.308 0.566 RESID 374 (F): CB 40.175 40.175 38.394 1.781 RESID 374 (F): H 8.792 8.792 8.267 0.525 RESID 375 (A): N 116.174 116.174 121.937 -5.763 RESID 375 (A): HA 3.653 3.653 4.092 -0.439 RESID 375 (A): C 178.979 178.979 178.981 -0.002 RESID 375 (A): CA 54.699 54.699 55.007 -0.308 RESID 375 (A): CB 19.338 19.338 18.722 0.616 RESID 375 (A): H 7.781 7.781 8.408 -0.627 RESID 376 (S): N 109.577 109.577 112.774 -3.197 RESID 376 (S): HA 4.247 4.247 4.260 -0.013 RESID 376 (S): C 175.310 175.310 175.867 -0.557 RESID 376 (S): CA 60.568 60.568 61.103 -0.535 RESID 376 (S): CB 64.694 64.694 63.430 1.264 RESID 376 (S): H 7.909 7.909 8.118 -0.209 RESID 377 (N): N 114.898 114.898 117.788 -2.890 RESID 377 (N): HA 4.476 4.476 4.476 -0.000 RESID 377 (N): C 174.184 174.184 174.656 -0.472 RESID 377 (N): CA 54.752 54.752 54.238 0.514 RESID 377 (N): CB 40.661 40.661 39.418 1.243 RESID 377 (N): H 7.405 7.405 8.097 -0.692 RESID 378 (V): N 121.731 121.731 120.988 0.743 RESID 378 (V): HA 4.640 4.640 4.604 0.036 RESID 378 (V): C 174.265 174.265 174.140 0.125 RESID 378 (V): CA 59.347 59.347 58.996 0.351 RESID 378 (V): CB 33.127 33.127 34.043 -0.916 RESID 378 (V): H 7.633 7.633 7.799 -0.166 RESID 379 (P): HA 4.154 4.154 4.251 -0.097 RESID 379 (P): C 177.422 177.422 177.723 -0.301 RESID 379 (P): CA 66.261 66.261 65.084 1.177 RESID 379 (P): CB 32.322 32.322 32.113 0.209 RESID 380 (Y): N 116.348 116.348 117.351 -1.003 RESID 380 (Y): HA 3.864 3.864 4.300 -0.436 RESID 380 (Y): C 177.491 177.491 175.452 2.039 RESID 380 (Y): CA 62.069 62.069 59.770 2.300 RESID 380 (Y): CB 40.234 40.234 37.739 2.495 RESID 380 (Y): H 8.530 8.530 8.014 0.516 RESID 381 (F): N 115.378 115.378 114.746 0.632 RESID 381 (F): HA 3.678 3.678 3.930 -0.252 RESID 381 (F): C 178.253 178.253 178.543 -0.290 RESID 381 (F): CA 60.595 60.595 58.379 2.216 RESID 381 (F): CB 37.421 37.421 38.398 -0.977 RESID 381 (F): H 7.065 7.065 7.187 -0.122 RESID 382 (G): N 107.322 107.322 108.196 -0.874 RESID 382 (G): C 175.114 175.114 175.098 0.016 RESID 382 (G): CA 47.972 47.972 47.239 0.733 RESID 382 (G): H 8.176 8.176 8.365 -0.189 RESID 383 (N): N 116.030 116.030 115.332 0.698 RESID 383 (N): HA 4.921 4.921 4.584 0.337 RESID 383 (N): C 175.370 175.370 175.384 -0.014 RESID 383 (N): CA 53.439 53.439 53.429 0.010 RESID 383 (N): CB 39.695 39.695 39.156 0.539 RESID 383 (N): H 7.458 7.458 7.681 -0.223 RESID 384 (R): N 123.074 123.074 120.487 2.587 RESID 384 (R): HA 4.751 4.751 4.746 0.005 RESID 384 (R): C 176.031 176.031 175.974 0.057 RESID 384 (R): CA 55.074 55.074 55.517 -0.443 RESID 384 (R): CB 31.074 31.074 30.824 0.250 RESID 384 (R): H 7.876 7.876 7.780 0.096 RESID 385 (T): N 108.028 108.028 110.979 -2.951 RESID 385 (T): HA 4.590 4.590 4.519 0.071 RESID 385 (T): C 176.794 176.794 175.078 1.716 RESID 385 (T): CA 62.846 62.846 61.895 0.951 RESID 385 (T): CB 70.771 70.771 69.498 1.273 RESID 385 (T): H 7.778 7.778 7.864 -0.086 RESID 386 (S): N 119.570 119.570 115.886 3.684 RESID 386 (S): C 175.890 175.890 176.023 -0.133 RESID 386 (S): CA 58.671 58.671 56.941 1.730 RESID 386 (S): CB 64.604 64.604 64.848 -0.244 RESID 386 (S): H 8.386 8.386 7.722 0.664 RESID 387 (Q): HA 3.872 3.872 3.933 -0.061 RESID 387 (Q): C 178.290 178.290 177.503 0.787 RESID 387 (Q): CA 60.266 60.266 59.412 0.854 RESID 387 (Q): CB 28.349 28.349 28.810 -0.461 RESID 388 (E): N 116.821 116.821 117.203 -0.382 RESID 388 (E): HA 4.118 4.118 4.152 -0.034 RESID 388 (E): C 179.055 179.055 178.744 0.311 RESID 388 (E): CA 59.576 59.576 58.511 1.065 RESID 388 (E): CB 29.802 29.802 28.890 0.912 RESID 388 (E): H 8.851 8.851 8.755 0.096 RESID 389 (Q): N 116.070 116.070 117.668 -1.598 RESID 389 (Q): HA 4.336 4.336 4.244 0.092 RESID 389 (Q): C 177.801 177.801 178.137 -0.336 RESID 389 (Q): CA 57.647 57.647 58.274 -0.627 RESID 389 (Q): CB 29.677 29.677 28.658 1.019 RESID 389 (Q): H 7.634 7.634 8.236 -0.602 RESID 390 (S): N 113.349 113.349 112.983 0.366 RESID 390 (S): HA 4.217 4.217 4.649 -0.432 RESID 390 (S): C 174.713 174.713 175.439 -0.726 RESID 390 (S): CA 59.242 59.242 60.014 -0.772 RESID 390 (S): CB 65.382 65.382 63.847 1.535 RESID 390 (S): H 8.232 8.232 8.337 -0.105 RESID 391 (A): N 124.819 124.819 124.974 -0.155 RESID 391 (A): HA 3.716 3.716 3.732 -0.016 RESID 391 (A): C 180.395 180.395 179.211 1.184 RESID 391 (A): CA 55.690 55.690 55.095 0.595 RESID 391 (A): CB 18.320 18.320 17.965 0.355 RESID 391 (A): H 7.064 7.064 7.695 -0.631 RESID 392 (G): N 104.842 104.842 105.579 -0.737 RESID 392 (G): C 176.871 176.871 175.773 1.098 RESID 392 (G): CA 47.597 47.597 46.461 1.136 RESID 392 (G): H 8.290 8.290 8.561 -0.271 RESID 393 (W): N 122.918 122.918 120.395 2.523 RESID 393 (W): HA 4.754 4.754 4.593 0.161 RESID 393 (W): C 179.303 179.303 177.663 1.640 RESID 393 (W): CA 59.469 59.469 57.360 2.109 RESID 393 (W): CB 30.214 30.214 28.575 1.639 RESID 393 (W): H 8.078 8.078 7.384 0.694 RESID 394 (K): N 123.722 123.722 120.762 2.960 RESID 394 (K): HA 3.394 3.394 3.513 -0.119 RESID 394 (K): C 179.354 179.354 178.624 0.730 RESID 394 (K): CA 60.863 60.863 59.476 1.387 RESID 394 (K): CB 31.732 31.732 31.187 0.545 RESID 394 (K): H 7.719 7.719 7.798 -0.079 RESID 395 (N): N 118.036 118.036 118.402 -0.366 RESID 395 (N): HA 4.255 4.255 4.423 -0.168 RESID 395 (N): C 178.194 178.194 177.540 0.654 RESID 395 (N): CA 56.763 56.763 56.525 0.238 RESID 395 (N): CB 38.798 38.798 38.045 0.753 RESID 395 (N): H 7.679 7.679 7.976 -0.297 RESID 396 (S): N 117.816 117.816 115.555 2.261 RESID 396 (S): HA 4.119 4.119 4.141 -0.022 RESID 396 (S): C 177.682 177.682 176.612 1.070 RESID 396 (S): CA 63.167 63.167 61.951 1.216 RESID 396 (S): CB 62.449 62.449 62.964 -0.515 RESID 396 (S): H 8.228 8.228 7.555 0.673 RESID 397 (I): N 125.811 125.811 123.295 2.516 RESID 397 (I): HA 3.253 3.253 3.859 -0.606 RESID 397 (I): C 176.616 176.616 177.730 -1.114 RESID 397 (I): CA 67.027 67.027 65.338 1.688 RESID 397 (I): CB 38.318 38.318 37.798 0.520 RESID 397 (I): H 8.036 8.036 7.707 0.329 RESID 398 (R): N 118.284 118.284 119.417 -1.133 RESID 398 (R): HA 3.642 3.642 3.922 -0.280 RESID 398 (R): C 179.268 179.268 178.985 0.283 RESID 398 (R): CA 60.890 60.890 58.819 2.071 RESID 398 (R): CB 30.236 30.236 29.469 0.767 RESID 398 (R): H 7.799 7.799 8.496 -0.697 RESID 399 (H): N 118.053 118.053 117.640 0.413 RESID 399 (H): HA 4.320 4.320 4.304 0.016 RESID 399 (H): C 177.716 177.716 177.488 0.228 RESID 399 (H): CA 59.335 59.335 59.506 -0.171 RESID 399 (H): CB 30.475 30.475 29.663 0.812 RESID 399 (H): H 8.589 8.589 7.989 0.600 RESID 400 (N): N 117.586 117.586 117.739 -0.153 RESID 400 (N): HA 4.237 4.237 4.456 -0.219 RESID 400 (N): C 177.187 177.187 178.047 -0.860 RESID 400 (N): CA 57.995 57.995 56.312 1.683 RESID 400 (N): CB 40.893 40.893 38.483 2.410 RESID 400 (N): H 7.942 7.942 7.681 0.261 RESID 401 (L): N 119.911 119.911 118.933 0.978 RESID 401 (L): HA 3.774 3.774 4.456 -0.682 RESID 401 (L): C 176.779 176.779 178.325 -1.546 RESID 401 (L): CA 57.728 57.728 58.086 -0.357 RESID 401 (L): CB 40.896 40.896 42.105 -1.208 RESID 401 (L): H 7.932 7.932 8.182 -0.250 RESID 402 (S): N 109.619 109.619 111.145 -1.526 RESID 402 (S): HA 4.464 4.464 4.581 -0.117 RESID 402 (S): C 175.363 175.363 174.877 0.486 RESID 402 (S): CA 60.319 60.319 58.206 2.113 RESID 402 (S): CB 64.724 64.724 63.497 1.227 RESID 402 (S): H 7.136 7.136 7.681 -0.545 RESID 403 (L): N 121.043 121.043 123.342 -2.299 RESID 403 (L): HA 4.285 4.285 4.015 0.270 RESID 403 (L): C 177.566 177.566 176.089 1.477 RESID 403 (L): CA 56.110 56.110 57.664 -1.554 RESID 403 (L): CB 43.809 43.809 42.386 1.423 RESID 403 (L): H 7.454 7.454 7.378 0.076 RESID 404 (H): HA 4.762 4.762 4.917 -0.155 RESID 404 (H): CB 30.214 30.214 31.778 -1.564 RESID 405 (S): HA 4.437 4.437 4.509 -0.072 RESID 405 (S): C 174.325 174.325 174.648 -0.323 RESID 405 (S): CA 59.944 59.944 58.025 1.919 RESID 405 (S): CB 63.285 63.285 63.028 0.257 RESID 406 (R): N 119.643 119.643 118.367 1.276 RESID 406 (R): HA 3.985 3.985 4.412 -0.427 RESID 406 (R): C 175.091 175.091 175.308 -0.217 RESID 406 (R): CA 57.995 57.995 56.450 1.545 RESID 406 (R): CB 31.313 31.313 30.262 1.051 RESID 406 (R): H 7.695 7.695 8.377 -0.682 RESID 407 (F): N 117.424 117.424 121.519 -4.095 RESID 407 (F): HA 5.638 5.638 4.636 1.002 RESID 407 (F): C 174.790 174.790 173.849 0.941 RESID 407 (F): CA 55.663 55.663 56.758 -1.095 RESID 407 (F): CB 42.091 42.091 41.074 1.017 RESID 407 (F): H 8.113 8.113 7.340 0.773 RESID 408 (M): N 120.470 120.470 124.577 -4.107 RESID 408 (M): HA 4.962 4.962 4.274 0.688 RESID 408 (M): CA 54.491 54.491 52.865 1.626 RESID 408 (M): CB 37.012 37.012 36.951 0.061 RESID 408 (M): H 9.525 9.525 8.267 1.258 RESID 409 (R): N 124.783 124.783 120.894 3.889 RESID 409 (R): HA 4.233 4.233 4.537 -0.304 RESID 409 (R): CA 54.491 54.491 54.173 0.318 RESID 409 (R): CB 31.509 31.509 32.479 -0.970 RESID 409 (R): H 8.207 8.207 7.976 0.231 RESID 410 (I): N 125.761 125.761 123.461 2.300 RESID 410 (I): HA 4.219 4.219 4.227 -0.008 RESID 410 (I): CA 59.994 59.994 59.416 0.577 RESID 410 (I): CB 39.601 39.601 37.702 1.899 RESID 410 (I): H 8.898 8.898 8.313 0.585 RESID 411 (Q): N 124.638 124.638 128.262 -3.624 RESID 411 (Q): HA 4.492 4.492 4.277 0.215 RESID 411 (Q): C 175.363 175.363 174.522 0.841 RESID 411 (Q): CA 55.662 55.662 56.302 -0.640 RESID 411 (Q): CB 30.834 30.834 29.175 1.659 RESID 411 (Q): H 8.484 8.484 8.672 -0.188 RESID 412 (N): N 121.426 121.426 123.234 -1.808 RESID 412 (N): HA 4.715 4.715 4.981 -0.266 RESID 412 (N): C 175.040 175.040 174.205 0.835 RESID 412 (N): CA 53.359 53.359 52.155 1.204 RESID 412 (N): CB 39.636 39.636 40.478 -0.842 RESID 412 (N): H 8.490 8.490 8.329 0.161 RESID 413 (E): N 121.627 121.627 120.906 0.721 RESID 413 (E): HA 4.312 4.312 4.295 0.017 RESID 413 (E): C 176.948 176.948 177.288 -0.340 RESID 413 (E): CA 57.164 57.164 56.875 0.289 RESID 413 (E): CB 30.355 30.355 29.857 0.498 RESID 413 (E): H 8.599 8.599 8.733 -0.134 RESID 414 (G): N 109.886 109.886 111.906 -2.020 RESID 414 (G): C 174.022 174.022 173.649 0.373 RESID 414 (G): CA 45.346 45.346 44.703 0.643 RESID 414 (G): H 8.361 8.361 8.788 -0.427 RESID 415 (A): N 123.964 123.964 120.519 3.445 RESID 415 (A): HA 4.305 4.305 3.970 0.335 RESID 415 (A): C 178.680 178.680 177.121 1.559 RESID 415 (A): CA 53.090 53.090 52.321 0.769 RESID 415 (A): CB 19.278 19.278 19.215 0.063 RESID 415 (A): H 8.303 8.303 7.645 0.658 RESID 416 (G): N 108.791 108.791 107.436 1.355 RESID 416 (G): C 174.696 174.696 174.866 -0.170 RESID 416 (G): CA 45.989 45.989 44.855 1.134 RESID 416 (G): H 8.490 8.490 8.571 -0.081 RESID 417 (K): N 119.953 119.953 124.380 -4.427 RESID 417 (K): HA 4.348 4.348 4.117 0.231 RESID 417 (K): C 176.718 176.718 177.872 -1.154 RESID 417 (K): CA 56.258 56.258 57.721 -1.463 RESID 417 (K): CB 33.049 33.049 32.732 0.317 RESID 417 (K): H 8.068 8.068 8.256 -0.188 RESID 418 (S): N 116.367 116.367 115.890 0.477 RESID 418 (S): HA 4.470 4.470 4.412 0.058 RESID 418 (S): C 173.638 173.638 173.280 0.358 RESID 418 (S): CA 58.544 58.544 56.797 1.747 RESID 418 (S): CB 64.604 64.604 62.271 2.333 RESID 418 (S): H 8.139 8.139 8.114 0.025 RESID 419 (S): N 116.861 116.861 123.527 -6.666 RESID 419 (S): HA 4.698 4.698 4.282 0.416 RESID 419 (S): C 174.344 174.344 173.884 0.460 RESID 419 (S): CA 58.456 58.456 58.741 -0.285 RESID 419 (S): CB 65.442 65.442 63.530 1.912 RESID 419 (S): H 8.096 8.096 7.721 0.375 RESID 420 (W): N 121.956 121.956 124.880 -2.924 RESID 420 (W): HA 4.731 4.731 5.403 -0.672 RESID 420 (W): C 175.034 175.034 174.780 0.254 RESID 420 (W): CA 57.007 57.007 54.279 2.728 RESID 420 (W): CB 32.803 32.803 30.282 2.521 RESID 420 (W): H 8.526 8.526 7.833 0.693 RESID 421 (W): HA 5.300 5.300 5.242 0.058 RESID 421 (W): CA 57.081 57.081 56.782 0.299 RESID 421 (W): CB 31.509 31.509 33.231 -1.722 RESID 422 (V): N 112.446 112.446 121.367 -8.921 RESID 422 (V): HA 5.206 5.206 4.674 0.532 RESID 422 (V): C 176.095 176.095 173.847 2.248 RESID 422 (V): CA 59.302 59.302 59.417 -0.115 RESID 422 (V): CB 37.335 37.335 35.805 1.530 RESID 422 (V): H 8.947 8.947 8.369 0.578 RESID 423 (I): N 121.997 121.997 122.288 -0.291 RESID 423 (I): HA 4.552 4.552 4.488 0.064 RESID 423 (I): C 175.733 175.733 176.215 -0.482 RESID 423 (I): CA 61.023 61.023 60.376 0.647 RESID 423 (I): CB 38.977 38.977 39.055 -0.078 RESID 423 (I): H 8.792 8.792 8.222 0.570 RESID 424 (N): N 126.653 126.653 127.442 -0.789 RESID 424 (N): HA 4.761 4.761 4.744 0.017 RESID 424 (N): C 174.915 174.915 175.063 -0.148 RESID 424 (N): CA 50.931 50.931 51.397 -0.466 RESID 424 (N): CB 39.277 39.277 39.213 0.064 RESID 424 (N): H 8.744 8.744 8.570 0.174 RESID 425 (P): HA 4.363 4.363 4.380 -0.017 RESID 425 (P): C 176.912 176.912 177.365 -0.453 RESID 425 (P): CA 64.066 64.066 64.787 -0.721 RESID 425 (P): CB 32.750 32.750 31.983 0.767 RESID 426 (D): N 118.148 118.148 118.479 -0.331 RESID 426 (D): HA 4.623 4.623 4.590 0.033 RESID 426 (D): C 175.814 175.814 176.334 -0.520 RESID 426 (D): CA 54.511 54.511 55.169 -0.658 RESID 426 (D): CB 41.552 41.552 40.713 0.839 RESID 426 (D): H 7.864 7.864 8.172 -0.308 RESID 427 (A): N 123.416 123.416 121.256 2.160 RESID 427 (A): HA 4.239 4.239 4.379 -0.140 RESID 427 (A): C 177.400 177.400 176.667 0.733 RESID 427 (A): CA 52.581 52.581 52.550 0.031 RESID 427 (A): CB 19.398 19.398 19.892 -0.494 RESID 427 (A): H 7.550 7.550 7.403 0.147 RESID 428 (K): N 121.997 121.997 118.427 3.570 RESID 428 (K): HA 4.580 4.580 4.618 -0.038 RESID 428 (K): C 174.607 174.607 175.482 -0.875 RESID 428 (K): CA 54.491 54.491 53.128 1.363 RESID 428 (K): CB 32.803 32.803 31.984 0.819 RESID 428 (K): H 8.124 8.124 7.240 0.884 RESID 429 (P): HA 4.426 4.426 4.448 -0.022 RESID 429 (P): C 177.695 177.695 176.840 0.855 RESID 429 (P): CA 63.719 63.719 62.634 1.085 RESID 429 (P): CB 32.391 32.391 32.560 -0.169 RESID 430 (G): N 109.390 109.390 109.492 -0.102 RESID 430 (G): C 174.142 174.142 173.870 0.272 RESID 430 (G): CA 45.426 45.426 44.519 0.907 RESID 430 (G): H 8.477 8.477 7.585 0.892 RESID 431 (R): N 120.364 120.364 118.132 2.232 RESID 431 (R): HA 4.343 4.343 4.395 -0.052 RESID 431 (R): C 176.022 176.022 175.539 0.483 RESID 431 (R): CA 56.065 56.065 56.244 -0.179 RESID 431 (R): CB 31.193 31.193 30.670 0.523 RESID 431 (R): H 8.153 8.153 8.303 -0.150 RESID 432 (N): N 121.167 121.167 120.211 0.956 RESID 432 (N): HA 4.976 4.976 4.991 -0.015 RESID 432 (N): CA 51.578 51.578 49.930 1.648 RESID 432 (N): CB 39.277 39.277 38.867 0.410 RESID 432 (N): H 8.574 8.574 8.044 0.530 RESID 433 (P): HA 4.426 4.426 4.579 -0.153 RESID 433 (P): C 177.031 177.031 176.418 0.613 RESID 433 (P): CA 63.692 63.692 62.903 0.789 RESID 433 (P): CB 32.391 32.391 32.239 0.152 RESID 434 (R): N 120.613 120.613 125.790 -5.177 RESID 434 (R): HA 4.339 4.339 4.459 -0.120 RESID 434 (R): C 176.513 176.513 175.898 0.615 RESID 434 (R): CA 56.562 56.562 54.793 1.769 RESID 434 (R): CB 30.954 30.954 32.005 -1.051 RESID 434 (R): H 8.327 8.327 8.366 -0.039 RESID 435 (R): N 122.190 122.190 121.349 0.841 RESID 435 (R): HA 4.344 4.344 4.208 0.136 RESID 435 (R): C 176.266 176.266 176.223 0.043 RESID 435 (R): CA 56.351 56.351 56.836 -0.485 RESID 435 (R): CB 31.119 31.119 30.523 0.596 RESID 435 (R): H 8.243 8.243 8.540 -0.297 RESID 436 (Q): N 122.119 122.119 122.878 -0.759 RESID 436 (Q): HA 4.342 4.342 4.258 0.084 RESID 436 (Q): C 176.022 176.022 175.593 0.429 RESID 436 (Q): CA 56.039 56.039 56.669 -0.629 RESID 436 (Q): CB 29.816 29.816 28.534 1.282 RESID 436 (Q): H 8.431 8.431 8.649 -0.218 RESID 437 (R): N 122.860 122.860 126.478 -3.618 RESID 437 (R): HA 4.338 4.338 4.324 0.014 RESID 437 (R): C 176.402 176.402 177.003 -0.601 RESID 437 (R): CA 56.629 56.629 57.346 -0.717 RESID 437 (R): CB 31.074 31.074 30.809 0.265 RESID 437 (R): H 8.480 8.480 8.593 -0.113 RESID 438 (S): N 117.240 117.240 115.694 1.546 RESID 438 (S): HA 4.467 4.467 4.406 0.061 RESID 438 (S): C 174.389 174.389 173.953 0.436 RESID 438 (S): CA 58.522 58.522 59.218 -0.696 RESID 438 (S): CB 64.364 64.364 63.332 1.032 RESID 438 (S): H 8.390 8.390 8.463 -0.073 RESID 439 (A): N 126.108 126.108 124.679 1.429 RESID 439 (A): HA 4.399 4.399 4.358 0.041 RESID 439 (A): C 177.887 177.887 176.684 1.203 RESID 439 (A): CA 52.984 52.984 52.296 0.688 RESID 439 (A): CB 19.757 19.757 17.942 1.815 RESID 439 (A): H 8.446 8.446 7.724 0.722 RESID 440 (T): N 112.958 112.958 117.427 -4.469 RESID 440 (T): HA 4.339 4.339 4.355 -0.016 RESID 440 (T): C 174.432 174.432 173.604 0.828 RESID 440 (T): CA 61.989 61.989 61.838 0.151 RESID 440 (T): CB 70.292 70.292 70.945 -0.653 RESID 440 (T): H 8.090 8.090 7.918 0.172 RESID 441 (L): N 124.863 124.863 123.745 1.118 RESID 441 (L): HA 4.397 4.397 4.169 0.228 RESID 441 (L): C 176.342 176.342 176.693 -0.351 RESID 441 (L): CA 55.503 55.503 55.355 0.148 RESID 441 (L): CB 42.630 42.630 41.050 1.580 RESID 441 (L): H 8.232 8.232 8.559 -0.327 N HA C CA CB H RESID 344 (W): 3.416 -0.041 -1.187 -0.528 -0.953 1.664 RESID 345 (G): 4.528 ----- -0.636 -0.956 ----- -0.591 RESID 346 (A): -2.295 -0.639 1.233 1.313 -0.087 0.024 RESID 347 (E): -1.252 -0.035 -0.053 1.995 0.635 0.303 RESID 348 (S): 3.392 -0.310 -0.449 -0.674 1.222 0.582 RESID 349 (Y): -4.180 -0.408 0.902 1.647 2.193 -0.504 RESID 350 (S): -1.989 -0.234 0.554 1.423 0.522 -0.446 RESID 351 (D): -0.475 -0.067 1.372 -0.010 0.336 -0.187 RESID 352 (L): 1.793 0.086 -0.904 0.552 1.799 0.017 RESID 353 (I): -0.316 -0.077 -0.150 0.749 0.808 -0.204 RESID 354 (A): -2.945 0.027 -0.177 0.520 -0.029 -0.191 RESID 355 (K): -0.403 -0.139 0.153 1.262 0.949 -0.017 RESID 356 (A): 1.952 -0.702 1.232 0.296 -0.204 0.202 RESID 357 (L): -0.200 -0.234 0.509 1.045 0.312 -0.066 RESID 358 (K): -1.399 0.024 -2.462 -1.090 0.798 -0.620 RESID 359 (S): 0.438 -0.040 -0.844 -0.452 0.283 -0.094 RESID 360 (T): -2.069 0.216 2.073 -0.682 3.795 -0.637 RESID 361 (F): -1.534 0.072 1.329 0.518 -0.395 0.834 RESID 362 (D): -2.492 -0.152 1.279 -2.493 -0.268 -0.118 RESID 363 (G): 2.247 ----- 0.425 1.174 ----- -0.534 RESID 364 (R): -3.748 1.181 1.342 -1.278 1.930 -0.906 RESID 365 (M): -1.076 0.174 1.228 4.113 4.017 0.426 RESID 366 (R): -0.397 -0.310 1.035 1.313 0.567 0.258 RESID 367 (L): -0.637 -0.211 -0.067 0.934 0.007 0.811 RESID 368 (N): -5.432 -0.528 0.293 0.029 0.666 -0.244 RESID 369 (E): -2.622 0.028 0.437 0.100 0.669 -0.997 RESID 370 (I): 3.705 0.240 0.904 0.587 0.747 -0.298 RESID 371 (Y): -0.640 0.209 -0.579 -2.763 -0.473 0.585 RESID 372 (N): -2.331 -0.024 0.272 -0.074 0.436 -0.503 RESID 373 (W): 0.348 -0.254 2.367 0.895 0.594 0.074 RESID 374 (F): 4.324 -0.280 -1.077 0.566 1.781 0.525 RESID 375 (A): -5.763 -0.439 -0.002 -0.308 0.616 -0.627 RESID 376 (S): -3.197 -0.013 -0.557 -0.535 1.264 -0.209 RESID 377 (N): -2.890 -0.000 -0.472 0.514 1.243 -0.692 RESID 378 (V): 0.743 0.036 0.125 0.351 -0.916 -0.166 RESID 379 (P): ----- -0.097 -0.301 1.177 0.209 ----- RESID 380 (Y): -1.003 -0.436 2.039 2.300 2.495 0.516 RESID 381 (F): 0.632 -0.252 -0.290 2.216 -0.977 -0.122 RESID 382 (G): -0.874 ----- 0.016 0.733 ----- -0.189 RESID 383 (N): 0.698 0.337 -0.014 0.010 0.539 -0.223 RESID 384 (R): 2.587 0.005 0.057 -0.443 0.250 0.096 RESID 385 (T): -2.951 0.071 1.716 0.951 1.273 -0.086 RESID 386 (S): 3.684 ----- -0.133 1.730 -0.244 0.664 RESID 387 (Q): ----- -0.061 0.787 0.854 -0.461 ----- RESID 388 (E): -0.382 -0.034 0.311 1.065 0.912 0.096 RESID 389 (Q): -1.598 0.092 -0.336 -0.627 1.019 -0.602 RESID 390 (S): 0.366 -0.432 -0.726 -0.772 1.535 -0.105 RESID 391 (A): -0.155 -0.016 1.184 0.595 0.355 -0.631 RESID 392 (G): -0.737 ----- 1.098 1.136 ----- -0.271 RESID 393 (W): 2.523 0.161 1.640 2.109 1.639 0.694 RESID 394 (K): 2.960 -0.119 0.730 1.387 0.545 -0.079 RESID 395 (N): -0.366 -0.168 0.654 0.238 0.753 -0.297 RESID 396 (S): 2.261 -0.022 1.070 1.216 -0.515 0.673 RESID 397 (I): 2.516 -0.606 -1.114 1.688 0.520 0.329 RESID 398 (R): -1.133 -0.280 0.283 2.071 0.767 -0.697 RESID 399 (H): 0.413 0.016 0.228 -0.171 0.812 0.600 RESID 400 (N): -0.153 -0.219 -0.860 1.683 2.410 0.261 RESID 401 (L): 0.978 -0.682 -1.546 -0.357 -1.208 -0.250 RESID 402 (S): -1.526 -0.117 0.486 2.113 1.227 -0.545 RESID 403 (L): -2.299 0.270 1.477 -1.554 1.423 0.076 RESID 404 (H): ----- -0.155 ----- ----- -1.564 ----- RESID 405 (S): ----- -0.072 -0.323 1.919 0.257 ----- RESID 406 (R): 1.276 -0.427 -0.217 1.545 1.051 -0.682 RESID 407 (F): -4.095 1.002 0.941 -1.095 1.017 0.773 RESID 408 (M): -4.107 0.688 ----- 1.626 0.061 1.258 RESID 409 (R): 3.889 -0.304 ----- 0.318 -0.970 0.231 RESID 410 (I): 2.300 -0.008 ----- 0.577 1.899 0.585 RESID 411 (Q): -3.624 0.215 0.841 -0.640 1.659 -0.188 RESID 412 (N): -1.808 -0.266 0.835 1.204 -0.842 0.161 RESID 413 (E): 0.721 0.017 -0.340 0.289 0.498 -0.134 RESID 414 (G): -2.020 ----- 0.373 0.643 ----- -0.427 RESID 415 (A): 3.445 0.335 1.559 0.769 0.063 0.658 RESID 416 (G): 1.355 ----- -0.170 1.134 ----- -0.081 RESID 417 (K): -4.427 0.231 -1.154 -1.463 0.317 -0.188 RESID 418 (S): 0.477 0.058 0.358 1.747 2.333 0.025 RESID 419 (S): -6.666 0.416 0.460 -0.285 1.912 0.375 RESID 420 (W): -2.924 -0.672 0.254 2.728 2.521 0.693 RESID 421 (W): ----- 0.058 ----- 0.299 -1.722 ----- RESID 422 (V): -8.921 0.532 2.248 -0.115 1.530 0.578 RESID 423 (I): -0.291 0.064 -0.482 0.647 -0.078 0.570 RESID 424 (N): -0.789 0.017 -0.148 -0.466 0.064 0.174 RESID 425 (P): ----- -0.017 -0.453 -0.721 0.767 ----- RESID 426 (D): -0.331 0.033 -0.520 -0.658 0.839 -0.308 RESID 427 (A): 2.160 -0.140 0.733 0.031 -0.494 0.147 RESID 428 (K): 3.570 -0.038 -0.875 1.363 0.819 0.884 RESID 429 (P): ----- -0.022 0.855 1.085 -0.169 ----- RESID 430 (G): -0.102 ----- 0.272 0.907 ----- 0.892 RESID 431 (R): 2.232 -0.052 0.483 -0.179 0.523 -0.150 RESID 432 (N): 0.956 -0.015 ----- 1.648 0.410 0.530 RESID 433 (P): ----- -0.153 0.613 0.789 0.152 ----- RESID 434 (R): -5.177 -0.120 0.615 1.769 -1.051 -0.039 RESID 435 (R): 0.841 0.136 0.043 -0.485 0.596 -0.297 RESID 436 (Q): -0.759 0.084 0.429 -0.629 1.282 -0.218 RESID 437 (R): -3.618 0.014 -0.601 -0.717 0.265 -0.113 RESID 438 (S): 1.546 0.061 0.436 -0.696 1.032 -0.073 RESID 439 (A): 1.429 0.041 1.203 0.688 1.815 0.722 RESID 440 (T): -4.469 -0.016 0.828 0.151 -0.653 0.172 RESID 441 (L): 1.118 0.228 -0.351 0.148 1.580 -0.327 DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 90 Average Difference: 0.486 +/- 2.672 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 91 Average Difference: 0.041 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 93 Average Difference: -0.259 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 98 Average Difference: -0.489 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 92 Average Difference: -0.632 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 90 Average Difference: -0.040 +/- 0.503 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 4.092 -0.051 RESID 343 (P): C 174.172 174.172 176.511 -2.339 RESID 343 (P): CA 65.174 65.174 64.598 0.576 RESID 343 (P): CB 32.480 32.480 32.168 0.312 RESID 344 (W): N 122.425 122.425 117.876 4.549 RESID 344 (W): HA 4.372 4.372 4.438 -0.066 RESID 344 (W): C 174.887 174.887 176.275 -1.388 RESID 344 (W): CA 56.991 56.991 57.873 -0.882 RESID 344 (W): CB 28.513 28.513 29.720 -1.207 RESID 344 (W): H 9.033 9.033 7.199 1.834 RESID 345 (G): N 111.841 111.841 107.573 4.268 RESID 345 (G): C 172.529 172.529 173.137 -0.608 RESID 345 (G): CA 44.033 44.033 45.070 -1.037 RESID 345 (G): H 6.908 6.908 7.240 -0.332 RESID 346 (A): N 121.121 121.121 122.508 -1.387 RESID 346 (A): HA 4.039 4.039 4.580 -0.541 RESID 346 (A): C 179.149 179.149 177.865 1.284 RESID 346 (A): CA 53.734 53.734 52.929 0.805 RESID 346 (A): CB 19.817 19.817 19.565 0.252 RESID 346 (A): H 8.381 8.381 8.372 0.009 RESID 347 (E): N 117.999 117.999 118.845 -0.846 RESID 347 (E): HA 4.317 4.317 4.332 -0.015 RESID 347 (E): C 176.616 176.616 176.816 -0.200 RESID 347 (E): CA 58.317 58.317 56.755 1.562 RESID 347 (E): CB 31.133 31.133 30.294 0.839 RESID 347 (E): H 8.740 8.740 8.604 0.136 RESID 348 (S): N 118.274 118.274 115.621 2.653 RESID 348 (S): HA 4.779 4.779 5.297 -0.518 RESID 348 (S): C 175.933 175.933 176.015 -0.082 RESID 348 (S): CA 57.600 57.600 57.817 -0.217 RESID 348 (S): CB 66.145 66.145 64.990 1.155 RESID 348 (S): H 9.103 9.103 8.594 0.509 RESID 349 (Y): N 118.026 118.026 123.476 -5.450 RESID 349 (Y): HA 4.141 4.141 4.600 -0.459 RESID 349 (Y): C 179.191 179.191 178.178 1.013 RESID 349 (Y): CA 65.365 65.365 64.048 1.317 RESID 349 (Y): CB 40.294 40.294 38.404 1.890 RESID 349 (Y): H 9.172 9.172 9.813 -0.641 RESID 350 (S): N 112.002 112.002 113.414 -1.412 RESID 350 (S): HA 3.925 3.925 4.304 -0.379 RESID 350 (S): C 177.172 177.172 176.512 0.660 RESID 350 (S): CA 63.141 63.141 62.744 0.397 RESID 350 (S): CB 62.908 62.908 62.476 0.432 RESID 350 (S): H 8.542 8.542 9.132 -0.590 RESID 351 (D): N 122.398 122.398 121.924 0.474 RESID 351 (D): HA 4.390 4.390 4.514 -0.124 RESID 351 (D): C 179.798 179.798 178.509 1.289 RESID 351 (D): CA 57.647 57.647 57.432 0.215 RESID 351 (D): CB 40.893 40.893 40.631 0.262 RESID 351 (D): H 8.115 8.115 8.369 -0.254 RESID 352 (L): N 121.671 121.671 120.144 1.527 RESID 352 (L): HA 3.855 3.855 3.876 -0.021 RESID 352 (L): C 177.708 177.708 178.819 -1.111 RESID 352 (L): CA 57.995 57.995 57.334 0.661 RESID 352 (L): CB 43.408 43.408 41.739 1.669 RESID 352 (L): H 8.079 8.079 8.020 0.059 RESID 353 (I): N 119.449 119.449 119.341 0.108 RESID 353 (I): HA 3.314 3.314 3.458 -0.144 RESID 353 (I): C 177.400 177.400 177.521 -0.121 RESID 353 (I): CA 66.196 66.196 65.553 0.643 RESID 353 (I): CB 38.139 38.139 37.581 0.557 RESID 353 (I): H 8.636 8.636 8.842 -0.206 RESID 354 (A): N 119.386 119.386 121.725 -2.339 RESID 354 (A): HA 4.019 4.019 3.933 0.086 RESID 354 (A): C 179.081 179.081 179.239 -0.158 RESID 354 (A): CA 56.039 56.039 55.402 0.637 RESID 354 (A): CB 17.961 17.961 18.035 -0.073 RESID 354 (A): H 8.071 8.071 7.962 0.109 RESID 355 (K): N 118.475 118.475 117.977 0.498 RESID 355 (K): HA 3.622 3.622 3.829 -0.207 RESID 355 (K): C 178.484 178.484 178.672 -0.188 RESID 355 (K): CA 60.220 60.220 58.804 1.416 RESID 355 (K): CB 33.049 33.049 32.183 0.866 RESID 355 (K): H 7.467 7.467 7.191 0.276 RESID 356 (A): N 123.300 123.300 122.243 1.057 RESID 356 (A): HA 1.794 1.794 2.744 -0.950 RESID 356 (A): C 181.060 181.060 179.399 1.661 RESID 356 (A): CA 54.431 54.431 54.040 0.391 RESID 356 (A): CB 17.520 17.520 17.731 -0.211 RESID 356 (A): H 7.394 7.394 6.785 0.609 RESID 357 (L): N 119.048 119.048 119.229 -0.181 RESID 357 (L): HA 3.763 3.763 3.859 -0.096 RESID 357 (L): C 179.849 179.849 179.458 0.391 RESID 357 (L): CA 58.933 58.933 57.485 1.448 RESID 357 (L): CB 41.432 41.432 40.738 0.694 RESID 357 (L): H 8.157 8.157 8.035 0.122 RESID 358 (K): N 117.047 117.047 117.048 -0.001 RESID 358 (K): HA 4.202 4.202 4.133 0.069 RESID 358 (K): C 177.102 177.102 177.664 -0.562 RESID 358 (K): CA 57.995 57.995 58.330 -0.335 RESID 358 (K): CB 32.451 32.451 31.691 0.760 RESID 358 (K): H 8.030 8.030 8.146 -0.116 RESID 359 (S): N 114.984 114.984 112.748 2.236 RESID 359 (S): HA 4.404 4.404 4.351 0.053 RESID 359 (S): C 174.525 174.525 175.241 -0.716 RESID 359 (S): CA 60.318 60.318 60.308 0.010 RESID 359 (S): CB 64.125 64.125 64.005 0.120 RESID 359 (S): H 7.677 7.677 7.697 -0.020 RESID 360 (T): N 112.795 112.795 114.197 -1.402 RESID 360 (T): HA 4.799 4.799 4.440 0.359 RESID 360 (T): C 175.953 175.953 174.145 1.808 RESID 360 (T): CA 60.587 60.587 61.417 -0.830 RESID 360 (T): CB 72.208 72.208 68.238 3.970 RESID 360 (T): H 7.314 7.314 8.056 -0.742 RESID 361 (F): N 121.665 121.665 122.630 -0.965 RESID 361 (F): HA 4.439 4.439 4.263 0.176 RESID 361 (F): C 176.895 176.895 175.600 1.295 RESID 361 (F): CA 60.533 60.533 59.929 0.604 RESID 361 (F): CB 38.977 38.977 39.287 -0.310 RESID 361 (F): H 8.885 8.885 8.240 0.645 RESID 362 (D): N 115.767 115.767 118.007 -2.240 RESID 362 (D): HA 4.477 4.477 4.651 -0.174 RESID 362 (D): C 177.384 177.384 175.974 1.410 RESID 362 (D): CA 52.796 52.796 54.970 -2.174 RESID 362 (D): CB 40.833 40.833 40.982 -0.149 RESID 362 (D): H 8.132 8.132 8.180 -0.048 RESID 363 (G): N 110.670 110.670 108.782 1.888 RESID 363 (G): C 173.237 173.237 172.905 0.332 RESID 363 (G): CA 46.605 46.605 45.434 1.171 RESID 363 (G): H 7.823 7.823 8.330 -0.507 RESID 364 (R): N 114.890 114.890 119.027 -4.137 RESID 364 (R): HA 5.625 5.625 4.331 1.294 RESID 364 (R): C 175.916 175.916 174.523 1.393 RESID 364 (R): CA 53.868 53.868 55.418 -1.550 RESID 364 (R): CB 34.307 34.307 31.971 2.336 RESID 364 (R): H 7.269 7.269 7.973 -0.704 RESID 365 (M): N 118.995 118.995 120.323 -1.328 RESID 365 (M): HA 5.059 5.059 4.561 0.498 RESID 365 (M): C 176.445 176.445 173.951 2.494 RESID 365 (M): CA 56.977 56.977 54.612 2.365 RESID 365 (M): CB 40.577 40.577 37.248 3.329 RESID 365 (M): H 8.714 8.714 8.015 0.699 RESID 366 (R): N 121.877 121.877 121.979 -0.102 RESID 366 (R): HA 4.769 4.769 4.477 0.292 RESID 366 (R): C 178.544 178.544 176.995 1.549 RESID 366 (R): CA 55.396 55.396 55.084 0.312 RESID 366 (R): CB 31.672 31.672 30.809 0.863 RESID 366 (R): H 9.010 9.010 8.906 0.104 RESID 367 (L): N 123.889 123.889 125.104 -1.215 RESID 367 (L): HA 3.578 3.578 3.946 -0.368 RESID 367 (L): C 177.691 177.691 177.649 0.042 RESID 367 (L): CA 59.229 59.229 57.772 1.457 RESID 367 (L): CB 41.867 41.867 41.888 -0.021 RESID 367 (L): H 9.188 9.188 8.261 0.927 RESID 368 (N): N 112.003 112.003 117.595 -5.592 RESID 368 (N): HA 4.139 4.139 4.589 -0.450 RESID 368 (N): C 177.997 177.997 177.642 0.355 RESID 368 (N): CA 56.656 56.656 57.494 -0.838 RESID 368 (N): CB 38.019 38.019 37.792 0.227 RESID 368 (N): H 8.495 8.495 8.807 -0.312 RESID 369 (E): N 118.127 118.127 120.048 -1.921 RESID 369 (E): HA 4.217 4.217 4.072 0.145 RESID 369 (E): C 179.542 179.542 178.737 0.805 RESID 369 (E): CA 59.243 59.243 59.416 -0.173 RESID 369 (E): CB 29.696 29.696 29.432 0.264 RESID 369 (E): H 7.138 7.138 7.435 -0.297 RESID 370 (I): N 124.298 124.298 120.784 3.514 RESID 370 (I): HA 3.856 3.856 3.742 0.114 RESID 370 (I): C 179.098 179.098 178.544 0.554 RESID 370 (I): CA 66.383 66.383 65.715 0.668 RESID 370 (I): CB 38.318 38.318 37.831 0.487 RESID 370 (I): H 7.828 7.828 8.166 -0.338 RESID 371 (Y): N 117.604 117.604 117.735 -0.131 RESID 371 (Y): HA 4.594 4.594 4.456 0.138 RESID 371 (Y): C 178.123 178.123 178.514 -0.391 RESID 371 (Y): CA 58.344 58.344 60.447 -2.103 RESID 371 (Y): CB 36.882 36.882 37.144 -0.262 RESID 371 (Y): H 7.977 7.977 7.744 0.234 RESID 372 (N): N 115.807 115.807 118.608 -2.801 RESID 372 (N): HA 4.621 4.621 4.578 0.043 RESID 372 (N): C 177.792 177.792 177.204 0.588 RESID 372 (N): CA 56.306 56.306 56.873 -0.567 RESID 372 (N): CB 38.618 38.618 38.553 0.065 RESID 372 (N): H 8.144 8.144 8.522 -0.378 RESID 373 (W): N 124.052 124.052 122.335 1.717 RESID 373 (W): HA 4.005 4.005 4.231 -0.226 RESID 373 (W): C 180.002 180.002 178.296 1.706 RESID 373 (W): CA 63.283 63.283 61.782 1.501 RESID 373 (W): CB 29.816 29.816 29.406 0.410 RESID 373 (W): H 8.656 8.656 8.501 0.155 RESID 374 (F): N 121.997 121.997 117.738 4.259 RESID 374 (F): HA 3.716 3.716 4.023 -0.307 RESID 374 (F): C 177.068 177.068 178.116 -1.048 RESID 374 (F): CA 62.874 62.874 62.370 0.504 RESID 374 (F): CB 40.175 40.175 38.353 1.822 RESID 374 (F): H 8.792 8.792 8.292 0.500 RESID 375 (A): N 116.174 116.174 122.044 -5.870 RESID 375 (A): HA 3.653 3.653 4.156 -0.503 RESID 375 (A): C 178.979 178.979 178.900 0.079 RESID 375 (A): CA 54.699 54.699 54.966 -0.267 RESID 375 (A): CB 19.338 19.338 18.775 0.563 RESID 375 (A): H 7.781 7.781 8.655 -0.874 RESID 376 (S): N 109.577 109.577 112.616 -3.039 RESID 376 (S): HA 4.247 4.247 4.283 -0.036 RESID 376 (S): C 175.310 175.310 175.831 -0.521 RESID 376 (S): CA 60.568 60.568 61.411 -0.843 RESID 376 (S): CB 64.694 64.694 63.440 1.254 RESID 376 (S): H 7.909 7.909 8.359 -0.450 RESID 377 (N): N 114.898 114.898 117.425 -2.527 RESID 377 (N): HA 4.476 4.476 4.533 -0.057 RESID 377 (N): C 174.184 174.184 174.626 -0.442 RESID 377 (N): CA 54.752 54.752 54.377 0.375 RESID 377 (N): CB 40.661 40.661 39.715 0.946 RESID 377 (N): H 7.405 7.405 7.956 -0.551 RESID 378 (V): N 121.731 121.731 121.600 0.131 RESID 378 (V): HA 4.640 4.640 4.421 0.219 RESID 378 (V): C 174.265 174.265 173.976 0.289 RESID 378 (V): CA 59.347 59.347 59.530 -0.183 RESID 378 (V): CB 33.127 33.127 32.714 0.413 RESID 378 (V): H 7.633 7.633 8.086 -0.453 RESID 379 (P): HA 4.154 4.154 4.156 -0.002 RESID 379 (P): C 177.422 177.422 178.183 -0.761 RESID 379 (P): CA 66.261 66.261 65.671 0.590 RESID 379 (P): CB 32.322 32.322 31.935 0.387 RESID 380 (Y): N 116.348 116.348 117.193 -0.845 RESID 380 (Y): HA 3.864 3.864 4.088 -0.224 RESID 380 (Y): C 177.491 177.491 177.294 0.197 RESID 380 (Y): CA 62.069 62.069 60.919 1.150 RESID 380 (Y): CB 40.234 40.234 37.833 2.401 RESID 380 (Y): H 8.530 8.530 8.153 0.377 RESID 381 (F): N 115.378 115.378 116.898 -1.520 RESID 381 (F): HA 3.678 3.678 4.014 -0.336 RESID 381 (F): C 178.253 178.253 178.331 -0.078 RESID 381 (F): CA 60.595 60.595 59.126 1.469 RESID 381 (F): CB 37.421 37.421 38.269 -0.848 RESID 381 (F): H 7.065 7.065 7.437 -0.372 RESID 382 (G): N 107.322 107.322 107.783 -0.461 RESID 382 (G): C 175.114 175.114 175.303 -0.189 RESID 382 (G): CA 47.972 47.972 47.249 0.723 RESID 382 (G): H 8.176 8.176 8.195 -0.019 RESID 383 (N): N 116.030 116.030 116.194 -0.164 RESID 383 (N): HA 4.921 4.921 4.667 0.254 RESID 383 (N): C 175.370 175.370 175.314 0.056 RESID 383 (N): CA 53.439 53.439 54.020 -0.581 RESID 383 (N): CB 39.695 39.695 39.152 0.543 RESID 383 (N): H 7.458 7.458 7.438 0.020 RESID 384 (R): N 123.074 123.074 120.485 2.589 RESID 384 (R): HA 4.751 4.751 4.780 -0.029 RESID 384 (R): C 176.031 176.031 175.892 0.139 RESID 384 (R): CA 55.074 55.074 55.545 -0.471 RESID 384 (R): CB 31.074 31.074 30.220 0.854 RESID 384 (R): H 7.876 7.876 7.721 0.155 RESID 385 (T): N 108.028 108.028 111.089 -3.061 RESID 385 (T): HA 4.590 4.590 4.560 0.030 RESID 385 (T): C 176.794 176.794 175.054 1.740 RESID 385 (T): CA 62.846 62.846 62.033 0.813 RESID 385 (T): CB 70.771 70.771 69.854 0.917 RESID 385 (T): H 7.778 7.778 8.102 -0.324 RESID 386 (S): N 119.570 119.570 118.184 1.386 RESID 386 (S): C 175.890 175.890 175.641 0.249 RESID 386 (S): CA 58.671 58.671 58.138 0.533 RESID 386 (S): CB 64.604 64.604 64.424 0.179 RESID 386 (S): H 8.386 8.386 7.912 0.474 RESID 387 (Q): HA 3.872 3.872 3.913 -0.041 RESID 387 (Q): C 178.290 178.290 177.873 0.417 RESID 387 (Q): CA 60.266 60.266 59.687 0.579 RESID 387 (Q): CB 28.349 28.349 28.736 -0.387 RESID 388 (E): N 116.821 116.821 117.542 -0.721 RESID 388 (E): HA 4.118 4.118 4.130 -0.012 RESID 388 (E): C 179.055 179.055 178.708 0.347 RESID 388 (E): CA 59.576 59.576 58.835 0.741 RESID 388 (E): CB 29.802 29.802 29.050 0.752 RESID 388 (E): H 8.851 8.851 8.816 0.035 RESID 389 (Q): N 116.070 116.070 116.905 -0.835 RESID 389 (Q): HA 4.336 4.336 4.314 0.022 RESID 389 (Q): C 177.801 177.801 177.795 0.006 RESID 389 (Q): CA 57.647 57.647 58.080 -0.433 RESID 389 (Q): CB 29.677 29.677 28.919 0.758 RESID 389 (Q): H 7.634 7.634 8.223 -0.589 RESID 390 (S): N 113.349 113.349 113.327 0.022 RESID 390 (S): HA 4.217 4.217 4.669 -0.452 RESID 390 (S): C 174.713 174.713 175.183 -0.470 RESID 390 (S): CA 59.242 59.242 59.846 -0.605 RESID 390 (S): CB 65.382 65.382 64.627 0.755 RESID 390 (S): H 8.232 8.232 8.268 -0.036 RESID 391 (A): N 124.819 124.819 124.757 0.062 RESID 391 (A): HA 3.716 3.716 3.768 -0.052 RESID 391 (A): C 180.395 180.395 179.248 1.147 RESID 391 (A): CA 55.690 55.690 55.157 0.533 RESID 391 (A): CB 18.320 18.320 18.094 0.226 RESID 391 (A): H 7.064 7.064 8.264 -1.200 RESID 392 (G): N 104.842 104.842 106.198 -1.356 RESID 392 (G): C 176.871 176.871 175.742 1.129 RESID 392 (G): CA 47.597 47.597 46.603 0.994 RESID 392 (G): H 8.290 8.290 8.556 -0.266 RESID 393 (W): N 122.918 122.918 120.644 2.274 RESID 393 (W): HA 4.754 4.754 4.763 -0.009 RESID 393 (W): C 179.303 179.303 178.146 1.157 RESID 393 (W): CA 59.469 59.469 57.307 2.162 RESID 393 (W): CB 30.214 30.214 28.399 1.815 RESID 393 (W): H 8.078 8.078 7.421 0.657 RESID 394 (K): N 123.722 123.722 120.519 3.203 RESID 394 (K): HA 3.394 3.394 3.474 -0.080 RESID 394 (K): C 179.354 179.354 178.687 0.667 RESID 394 (K): CA 60.863 60.863 60.036 0.827 RESID 394 (K): CB 31.732 31.732 31.357 0.375 RESID 394 (K): H 7.719 7.719 7.843 -0.124 RESID 395 (N): N 118.036 118.036 118.105 -0.069 RESID 395 (N): HA 4.255 4.255 4.438 -0.183 RESID 395 (N): C 178.194 178.194 177.481 0.713 RESID 395 (N): CA 56.763 56.763 56.046 0.717 RESID 395 (N): CB 38.798 38.798 38.013 0.785 RESID 395 (N): H 7.679 7.679 7.846 -0.167 RESID 396 (S): N 117.816 117.816 116.268 1.548 RESID 396 (S): HA 4.119 4.119 4.140 -0.021 RESID 396 (S): C 177.682 177.682 176.545 1.137 RESID 396 (S): CA 63.167 63.167 62.316 0.851 RESID 396 (S): CB 62.449 62.449 63.057 -0.608 RESID 396 (S): H 8.228 8.228 7.770 0.458 RESID 397 (I): N 125.811 125.811 122.517 3.294 RESID 397 (I): HA 3.253 3.253 3.877 -0.624 RESID 397 (I): C 176.616 176.616 177.880 -1.264 RESID 397 (I): CA 67.027 67.027 65.333 1.694 RESID 397 (I): CB 38.318 38.318 37.953 0.365 RESID 397 (I): H 8.036 8.036 7.820 0.216 RESID 398 (R): N 118.284 118.284 118.891 -0.607 RESID 398 (R): HA 3.642 3.642 3.977 -0.335 RESID 398 (R): C 179.268 179.268 178.533 0.735 RESID 398 (R): CA 60.890 60.890 59.215 1.675 RESID 398 (R): CB 30.236 30.236 29.414 0.822 RESID 398 (R): H 7.799 7.799 8.438 -0.639 RESID 399 (H): N 118.053 118.053 119.106 -1.053 RESID 399 (H): HA 4.320 4.320 4.152 0.168 RESID 399 (H): C 177.716 177.716 176.851 0.865 RESID 399 (H): CA 59.335 59.335 60.092 -0.757 RESID 399 (H): CB 30.475 30.475 29.979 0.496 RESID 399 (H): H 8.589 8.589 8.176 0.413 RESID 400 (N): N 117.586 117.586 117.809 -0.223 RESID 400 (N): HA 4.237 4.237 4.234 0.003 RESID 400 (N): C 177.187 177.187 177.864 -0.677 RESID 400 (N): CA 57.995 57.995 56.283 1.712 RESID 400 (N): CB 40.893 40.893 38.665 2.228 RESID 400 (N): H 7.942 7.942 7.605 0.337 RESID 401 (L): N 119.911 119.911 120.787 -0.876 RESID 401 (L): HA 3.774 3.774 4.274 -0.500 RESID 401 (L): C 176.779 176.779 178.454 -1.675 RESID 401 (L): CA 57.728 57.728 58.050 -0.322 RESID 401 (L): CB 40.896 40.896 41.630 -0.734 RESID 401 (L): H 7.932 7.932 8.373 -0.441 RESID 402 (S): N 109.619 109.619 113.246 -3.627 RESID 402 (S): HA 4.464 4.464 4.183 0.281 RESID 402 (S): C 175.363 175.363 175.938 -0.575 RESID 402 (S): CA 60.319 60.319 60.876 -0.557 RESID 402 (S): CB 64.724 64.724 63.580 1.144 RESID 402 (S): H 7.136 7.136 7.948 -0.812 RESID 403 (L): N 121.043 121.043 121.084 -0.041 RESID 403 (L): HA 4.285 4.285 4.047 0.238 RESID 403 (L): C 177.566 177.566 177.008 0.558 RESID 403 (L): CA 56.110 56.110 55.926 0.184 RESID 403 (L): CB 43.809 43.809 42.808 1.001 RESID 403 (L): H 7.454 7.454 7.125 0.329 RESID 404 (H): HA 4.762 4.762 4.544 0.218 RESID 404 (H): CB 30.214 30.214 28.703 1.512 RESID 405 (S): HA 4.437 4.437 4.169 0.268 RESID 405 (S): C 174.325 174.325 174.732 -0.407 RESID 405 (S): CA 59.944 59.944 57.010 2.934 RESID 405 (S): CB 63.285 63.285 62.944 0.341 RESID 406 (R): N 119.643 119.643 119.469 0.174 RESID 406 (R): HA 3.985 3.985 4.217 -0.232 RESID 406 (R): C 175.091 175.091 175.928 -0.837 RESID 406 (R): CA 57.995 57.995 57.374 0.621 RESID 406 (R): CB 31.313 31.313 30.594 0.719 RESID 406 (R): H 7.695 7.695 8.012 -0.317 RESID 407 (F): N 117.424 117.424 113.695 3.729 RESID 407 (F): HA 5.638 5.638 5.007 0.631 RESID 407 (F): C 174.790 174.790 174.270 0.520 RESID 407 (F): CA 55.663 55.663 55.354 0.309 RESID 407 (F): CB 42.091 42.091 40.351 1.740 RESID 407 (F): H 8.113 8.113 6.716 1.397 RESID 408 (M): N 120.470 120.470 117.835 2.635 RESID 408 (M): HA 4.962 4.962 5.004 -0.042 RESID 408 (M): CA 54.491 54.491 53.416 1.075 RESID 408 (M): CB 37.012 37.012 36.781 0.231 RESID 408 (M): H 9.525 9.525 8.889 0.636 RESID 409 (R): N 124.783 124.783 122.434 2.349 RESID 409 (R): HA 4.233 4.233 4.653 -0.420 RESID 409 (R): CA 54.491 54.491 55.637 -1.146 RESID 409 (R): CB 31.509 31.509 31.159 0.350 RESID 409 (R): H 8.207 8.207 8.659 -0.452 RESID 410 (I): N 125.761 125.761 127.524 -1.763 RESID 410 (I): HA 4.219 4.219 4.316 -0.097 RESID 410 (I): CA 59.994 59.994 60.097 -0.103 RESID 410 (I): CB 39.601 39.601 40.149 -0.548 RESID 410 (I): H 8.898 8.898 8.133 0.765 RESID 411 (Q): N 124.638 124.638 128.119 -3.481 RESID 411 (Q): HA 4.492 4.492 4.176 0.316 RESID 411 (Q): C 175.363 175.363 175.357 0.006 RESID 411 (Q): CA 55.662 55.662 55.745 -0.083 RESID 411 (Q): CB 30.834 30.834 28.567 2.267 RESID 411 (Q): H 8.484 8.484 8.445 0.039 RESID 412 (N): N 121.426 121.426 121.897 -0.471 RESID 412 (N): HA 4.715 4.715 4.482 0.233 RESID 412 (N): C 175.040 175.040 175.071 -0.031 RESID 412 (N): CA 53.359 53.359 52.426 0.933 RESID 412 (N): CB 39.636 39.636 38.906 0.730 RESID 412 (N): H 8.490 8.490 8.205 0.285 RESID 413 (E): N 121.627 121.627 120.351 1.276 RESID 413 (E): HA 4.312 4.312 4.191 0.121 RESID 413 (E): C 176.948 176.948 176.848 0.100 RESID 413 (E): CA 57.164 57.164 57.061 0.103 RESID 413 (E): CB 30.355 30.355 29.525 0.830 RESID 413 (E): H 8.599 8.599 8.597 0.002 RESID 414 (G): N 109.886 109.886 112.429 -2.543 RESID 414 (G): C 174.022 174.022 173.142 0.880 RESID 414 (G): CA 45.346 45.346 44.466 0.880 RESID 414 (G): H 8.361 8.361 8.621 -0.260 RESID 415 (A): N 123.964 123.964 123.780 0.184 RESID 415 (A): HA 4.305 4.305 4.512 -0.207 RESID 415 (A): C 178.680 178.680 176.617 2.063 RESID 415 (A): CA 53.090 53.090 51.907 1.183 RESID 415 (A): CB 19.278 19.278 19.982 -0.704 RESID 415 (A): H 8.303 8.303 8.225 0.078 RESID 416 (G): N 108.791 108.791 108.251 0.540 RESID 416 (G): C 174.696 174.696 173.895 0.801 RESID 416 (G): CA 45.989 45.989 45.552 0.437 RESID 416 (G): H 8.490 8.490 7.883 0.607 RESID 417 (K): N 119.953 119.953 122.974 -3.021 RESID 417 (K): HA 4.348 4.348 4.311 0.037 RESID 417 (K): C 176.718 176.718 177.135 -0.417 RESID 417 (K): CA 56.258 56.258 57.078 -0.820 RESID 417 (K): CB 33.049 33.049 33.030 0.019 RESID 417 (K): H 8.068 8.068 8.562 -0.494 RESID 418 (S): N 116.367 116.367 114.668 1.699 RESID 418 (S): HA 4.470 4.470 4.718 -0.248 RESID 418 (S): C 173.638 173.638 173.798 -0.160 RESID 418 (S): CA 58.544 58.544 57.568 0.976 RESID 418 (S): CB 64.604 64.604 62.838 1.766 RESID 418 (S): H 8.139 8.139 8.102 0.037 RESID 419 (S): N 116.861 116.861 117.482 -0.621 RESID 419 (S): HA 4.698 4.698 4.296 0.402 RESID 419 (S): C 174.344 174.344 173.965 0.379 RESID 419 (S): CA 58.456 58.456 58.413 0.043 RESID 419 (S): CB 65.442 65.442 63.835 1.607 RESID 419 (S): H 8.096 8.096 7.539 0.557 RESID 420 (W): N 121.956 121.956 118.008 3.948 RESID 420 (W): HA 4.731 4.731 5.167 -0.436 RESID 420 (W): C 175.034 175.034 175.048 -0.014 RESID 420 (W): CA 57.007 57.007 55.471 1.536 RESID 420 (W): CB 32.803 32.803 32.336 0.467 RESID 420 (W): H 8.526 8.526 7.603 0.923 RESID 421 (W): HA 5.300 5.300 5.139 0.161 RESID 421 (W): CA 57.081 57.081 56.186 0.895 RESID 421 (W): CB 31.509 31.509 32.549 -1.040 RESID 422 (V): N 112.446 112.446 114.856 -2.410 RESID 422 (V): HA 5.206 5.206 4.353 0.853 RESID 422 (V): C 176.095 176.095 174.046 2.049 RESID 422 (V): CA 59.302 59.302 59.347 -0.045 RESID 422 (V): CB 37.335 37.335 35.908 1.427 RESID 422 (V): H 8.947 8.947 9.401 -0.454 RESID 423 (I): N 121.997 121.997 122.264 -0.267 RESID 423 (I): HA 4.552 4.552 4.367 0.185 RESID 423 (I): C 175.733 175.733 175.176 0.557 RESID 423 (I): CA 61.023 61.023 60.878 0.145 RESID 423 (I): CB 38.977 38.977 38.733 0.244 RESID 423 (I): H 8.792 8.792 7.935 0.857 RESID 424 (N): N 126.653 126.653 127.318 -0.665 RESID 424 (N): HA 4.761 4.761 4.826 -0.065 RESID 424 (N): C 174.915 174.915 175.709 -0.794 RESID 424 (N): CA 50.931 50.931 51.269 -0.338 RESID 424 (N): CB 39.277 39.277 39.408 -0.131 RESID 424 (N): H 8.744 8.744 8.672 0.072 RESID 425 (P): HA 4.363 4.363 4.354 0.009 RESID 425 (P): C 176.912 176.912 177.951 -1.039 RESID 425 (P): CA 64.066 64.066 65.227 -1.161 RESID 425 (P): CB 32.750 32.750 31.820 0.930 RESID 426 (D): N 118.148 118.148 119.744 -1.596 RESID 426 (D): HA 4.623 4.623 4.559 0.064 RESID 426 (D): C 175.814 175.814 176.722 -0.908 RESID 426 (D): CA 54.511 54.511 55.618 -1.107 RESID 426 (D): CB 41.552 41.552 40.728 0.824 RESID 426 (D): H 7.864 7.864 8.321 -0.457 RESID 427 (A): N 123.416 123.416 120.803 2.613 RESID 427 (A): HA 4.239 4.239 4.537 -0.298 RESID 427 (A): C 177.400 177.400 176.418 0.982 RESID 427 (A): CA 52.581 52.581 52.414 0.167 RESID 427 (A): CB 19.398 19.398 19.937 -0.539 RESID 427 (A): H 7.550 7.550 7.553 -0.003 RESID 428 (K): N 121.997 121.997 119.333 2.664 RESID 428 (K): HA 4.580 4.580 4.779 -0.199 RESID 428 (K): C 174.607 174.607 175.577 -0.970 RESID 428 (K): CA 54.491 54.491 53.472 1.019 RESID 428 (K): CB 32.803 32.803 31.701 1.101 RESID 428 (K): H 8.124 8.124 7.359 0.765 RESID 429 (P): HA 4.426 4.426 4.503 -0.077 RESID 429 (P): C 177.695 177.695 176.485 1.210 RESID 429 (P): CA 63.719 63.719 63.166 0.553 RESID 429 (P): CB 32.391 32.391 32.449 -0.058 RESID 430 (G): N 109.390 109.390 107.959 1.431 RESID 430 (G): C 174.142 174.142 173.276 0.866 RESID 430 (G): CA 45.426 45.426 44.875 0.551 RESID 430 (G): H 8.477 8.477 7.786 0.691 RESID 431 (R): N 120.364 120.364 122.518 -2.154 RESID 431 (R): HA 4.343 4.343 4.319 0.024 RESID 431 (R): C 176.022 176.022 175.751 0.271 RESID 431 (R): CA 56.065 56.065 55.647 0.418 RESID 431 (R): CB 31.193 31.193 29.988 1.205 RESID 431 (R): H 8.153 8.153 8.505 -0.352 RESID 432 (N): N 121.167 121.167 125.155 -3.988 RESID 432 (N): HA 4.976 4.976 4.955 0.021 RESID 432 (N): CA 51.578 51.578 51.314 0.264 RESID 432 (N): CB 39.277 39.277 38.802 0.475 RESID 432 (N): H 8.574 8.574 8.195 0.379 RESID 433 (P): HA 4.426 4.426 4.476 -0.050 RESID 433 (P): C 177.031 177.031 175.943 1.088 RESID 433 (P): CA 63.692 63.692 62.351 1.341 RESID 433 (P): CB 32.391 32.391 32.502 -0.111 RESID 434 (R): N 120.613 120.613 116.452 4.161 RESID 434 (R): HA 4.339 4.339 4.636 -0.297 RESID 434 (R): C 176.513 176.513 176.557 -0.044 RESID 434 (R): CA 56.562 56.562 55.209 1.353 RESID 434 (R): CB 30.954 30.954 31.495 -0.541 RESID 434 (R): H 8.327 8.327 8.260 0.067 RESID 435 (R): N 122.190 122.190 121.842 0.348 RESID 435 (R): HA 4.344 4.344 4.175 0.169 RESID 435 (R): C 176.266 176.266 175.742 0.524 RESID 435 (R): CA 56.351 56.351 56.615 -0.264 RESID 435 (R): CB 31.119 31.119 30.225 0.894 RESID 435 (R): H 8.243 8.243 8.709 -0.466 RESID 436 (Q): N 122.119 122.119 118.052 4.067 RESID 436 (Q): HA 4.342 4.342 4.096 0.246 RESID 436 (Q): C 176.022 176.022 176.094 -0.072 RESID 436 (Q): CA 56.039 56.039 56.047 -0.008 RESID 436 (Q): CB 29.816 29.816 28.207 1.609 RESID 436 (Q): H 8.431 8.431 8.133 0.298 RESID 437 (R): N 122.860 122.860 123.432 -0.572 RESID 437 (R): HA 4.338 4.338 4.182 0.156 RESID 437 (R): C 176.402 176.402 175.597 0.805 RESID 437 (R): CA 56.629 56.629 56.765 -0.136 RESID 437 (R): CB 31.074 31.074 30.384 0.690 RESID 437 (R): H 8.480 8.480 8.831 -0.351 RESID 438 (S): N 117.240 117.240 113.541 3.699 RESID 438 (S): HA 4.467 4.467 4.192 0.275 RESID 438 (S): C 174.389 174.389 173.780 0.609 RESID 438 (S): CA 58.522 58.522 58.819 -0.297 RESID 438 (S): CB 64.364 64.364 63.507 0.857 RESID 438 (S): H 8.390 8.390 7.700 0.690 RESID 439 (A): N 126.108 126.108 124.320 1.788 RESID 439 (A): HA 4.399 4.399 4.523 -0.124 RESID 439 (A): C 177.887 177.887 176.845 1.042 RESID 439 (A): CA 52.984 52.984 52.313 0.671 RESID 439 (A): CB 19.757 19.757 19.097 0.660 RESID 439 (A): H 8.446 8.446 8.285 0.161 RESID 440 (T): N 112.958 112.958 117.847 -4.889 RESID 440 (T): HA 4.339 4.339 4.502 -0.163 RESID 440 (T): C 174.432 174.432 173.514 0.918 RESID 440 (T): CA 61.989 61.989 61.766 0.223 RESID 440 (T): CB 70.292 70.292 70.324 -0.032 RESID 440 (T): H 8.090 8.090 8.500 -0.410 RESID 441 (L): N 124.863 124.863 123.968 0.895 RESID 441 (L): HA 4.397 4.397 4.843 -0.446 RESID 441 (L): C 176.342 176.342 175.794 0.548 RESID 441 (L): CA 55.503 55.503 54.772 0.731 RESID 441 (L): CB 42.630 42.630 42.723 -0.093 RESID 441 (L): H 8.232 8.232 8.323 -0.091 N HA C CA CB H RESID 344 (W): 4.549 -0.066 -1.388 -0.882 -1.207 1.834 RESID 345 (G): 4.268 ----- -0.608 -1.037 ----- -0.332 RESID 346 (A): -1.387 -0.541 1.284 0.805 0.252 0.009 RESID 347 (E): -0.846 -0.015 -0.200 1.562 0.839 0.136 RESID 348 (S): 2.653 -0.518 -0.082 -0.217 1.155 0.509 RESID 349 (Y): -5.450 -0.459 1.013 1.317 1.890 -0.641 RESID 350 (S): -1.412 -0.379 0.660 0.397 0.432 -0.590 RESID 351 (D): 0.474 -0.124 1.289 0.215 0.262 -0.254 RESID 352 (L): 1.527 -0.021 -1.111 0.661 1.669 0.059 RESID 353 (I): 0.108 -0.144 -0.121 0.643 0.557 -0.206 RESID 354 (A): -2.339 0.086 -0.158 0.637 -0.073 0.109 RESID 355 (K): 0.498 -0.207 -0.188 1.416 0.866 0.276 RESID 356 (A): 1.057 -0.950 1.661 0.391 -0.211 0.609 RESID 357 (L): -0.181 -0.096 0.391 1.448 0.694 0.122 RESID 358 (K): -0.001 0.069 -0.562 -0.335 0.760 -0.116 RESID 359 (S): 2.236 0.053 -0.716 0.010 0.120 -0.020 RESID 360 (T): -1.402 0.359 1.808 -0.830 3.970 -0.742 RESID 361 (F): -0.965 0.176 1.295 0.604 -0.310 0.645 RESID 362 (D): -2.240 -0.174 1.410 -2.174 -0.149 -0.048 RESID 363 (G): 1.888 ----- 0.332 1.171 ----- -0.507 RESID 364 (R): -4.137 1.294 1.393 -1.550 2.336 -0.704 RESID 365 (M): -1.328 0.498 2.494 2.365 3.329 0.699 RESID 366 (R): -0.102 0.292 1.549 0.312 0.863 0.104 RESID 367 (L): -1.215 -0.368 0.042 1.457 -0.021 0.927 RESID 368 (N): -5.592 -0.450 0.355 -0.838 0.227 -0.312 RESID 369 (E): -1.921 0.145 0.805 -0.173 0.264 -0.297 RESID 370 (I): 3.514 0.114 0.554 0.668 0.487 -0.338 RESID 371 (Y): -0.131 0.138 -0.391 -2.103 -0.262 0.234 RESID 372 (N): -2.801 0.043 0.588 -0.567 0.065 -0.378 RESID 373 (W): 1.717 -0.226 1.706 1.501 0.410 0.155 RESID 374 (F): 4.259 -0.307 -1.048 0.504 1.822 0.500 RESID 375 (A): -5.870 -0.503 0.079 -0.267 0.563 -0.874 RESID 376 (S): -3.039 -0.036 -0.521 -0.843 1.254 -0.450 RESID 377 (N): -2.527 -0.057 -0.442 0.375 0.946 -0.551 RESID 378 (V): 0.131 0.219 0.289 -0.183 0.413 -0.453 RESID 379 (P): ----- -0.002 -0.761 0.590 0.387 ----- RESID 380 (Y): -0.845 -0.224 0.197 1.150 2.401 0.377 RESID 381 (F): -1.520 -0.336 -0.078 1.469 -0.848 -0.372 RESID 382 (G): -0.461 ----- -0.189 0.723 ----- -0.019 RESID 383 (N): -0.164 0.254 0.056 -0.581 0.543 0.020 RESID 384 (R): 2.589 -0.029 0.139 -0.471 0.854 0.155 RESID 385 (T): -3.061 0.030 1.740 0.813 0.917 -0.324 RESID 386 (S): 1.386 ----- 0.249 0.533 0.179 0.474 RESID 387 (Q): ----- -0.041 0.417 0.579 -0.387 ----- RESID 388 (E): -0.721 -0.012 0.347 0.741 0.752 0.035 RESID 389 (Q): -0.835 0.022 0.006 -0.433 0.758 -0.589 RESID 390 (S): 0.022 -0.452 -0.470 -0.605 0.755 -0.036 RESID 391 (A): 0.062 -0.052 1.147 0.533 0.226 -1.200 RESID 392 (G): -1.356 ----- 1.129 0.994 ----- -0.266 RESID 393 (W): 2.274 -0.009 1.157 2.162 1.815 0.657 RESID 394 (K): 3.203 -0.080 0.667 0.827 0.375 -0.124 RESID 395 (N): -0.069 -0.183 0.713 0.717 0.785 -0.167 RESID 396 (S): 1.548 -0.021 1.137 0.851 -0.608 0.458 RESID 397 (I): 3.294 -0.624 -1.264 1.694 0.365 0.216 RESID 398 (R): -0.607 -0.335 0.735 1.675 0.822 -0.639 RESID 399 (H): -1.053 0.168 0.865 -0.757 0.496 0.413 RESID 400 (N): -0.223 0.003 -0.677 1.712 2.228 0.337 RESID 401 (L): -0.876 -0.500 -1.675 -0.322 -0.734 -0.441 RESID 402 (S): -3.627 0.281 -0.575 -0.557 1.144 -0.812 RESID 403 (L): -0.041 0.238 0.558 0.184 1.001 0.329 RESID 404 (H): ----- 0.218 ----- ----- 1.512 ----- RESID 405 (S): ----- 0.268 -0.407 2.934 0.341 ----- RESID 406 (R): 0.174 -0.232 -0.837 0.621 0.719 -0.317 RESID 407 (F): 3.729 0.631 0.520 0.309 1.740 1.397 RESID 408 (M): 2.635 -0.042 ----- 1.075 0.231 0.636 RESID 409 (R): 2.349 -0.420 ----- -1.146 0.350 -0.452 RESID 410 (I): -1.763 -0.097 ----- -0.103 -0.548 0.765 RESID 411 (Q): -3.481 0.316 0.006 -0.083 2.267 0.039 RESID 412 (N): -0.471 0.233 -0.031 0.933 0.730 0.285 RESID 413 (E): 1.276 0.121 0.100 0.103 0.830 0.002 RESID 414 (G): -2.543 ----- 0.880 0.880 ----- -0.260 RESID 415 (A): 0.184 -0.207 2.063 1.183 -0.704 0.078 RESID 416 (G): 0.540 ----- 0.801 0.437 ----- 0.607 RESID 417 (K): -3.021 0.037 -0.417 -0.820 0.019 -0.494 RESID 418 (S): 1.699 -0.248 -0.160 0.976 1.766 0.037 RESID 419 (S): -0.621 0.402 0.379 0.043 1.607 0.557 RESID 420 (W): 3.948 -0.436 -0.014 1.536 0.467 0.923 RESID 421 (W): ----- 0.161 ----- 0.895 -1.040 ----- RESID 422 (V): -2.410 0.853 2.049 -0.045 1.427 -0.454 RESID 423 (I): -0.267 0.185 0.557 0.145 0.244 0.857 RESID 424 (N): -0.665 -0.065 -0.794 -0.338 -0.131 0.072 RESID 425 (P): ----- 0.009 -1.039 -1.161 0.930 ----- RESID 426 (D): -1.596 0.064 -0.908 -1.107 0.824 -0.457 RESID 427 (A): 2.613 -0.298 0.982 0.167 -0.539 -0.003 RESID 428 (K): 2.664 -0.199 -0.970 1.019 1.101 0.765 RESID 429 (P): ----- -0.077 1.210 0.553 -0.058 ----- RESID 430 (G): 1.431 ----- 0.866 0.551 ----- 0.691 RESID 431 (R): -2.154 0.024 0.271 0.418 1.205 -0.352 RESID 432 (N): -3.988 0.021 ----- 0.264 0.475 0.379 RESID 433 (P): ----- -0.050 1.088 1.341 -0.111 ----- RESID 434 (R): 4.161 -0.297 -0.044 1.353 -0.541 0.067 RESID 435 (R): 0.348 0.169 0.524 -0.264 0.894 -0.466 RESID 436 (Q): 4.067 0.246 -0.072 -0.008 1.609 0.298 RESID 437 (R): -0.572 0.156 0.805 -0.136 0.690 -0.351 RESID 438 (S): 3.699 0.275 0.609 -0.297 0.857 0.690 RESID 439 (A): 1.788 -0.124 1.042 0.671 0.660 0.161 RESID 440 (T): -4.889 -0.163 0.918 0.223 -0.032 -0.410 RESID 441 (L): 0.895 -0.446 0.548 0.731 -0.093 -0.091 DATA CS_STAT_INFO N RMS: 2.406 ppm Count: 90 Average Difference: 0.081 +/- 2.418 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 91 Average Difference: 0.034 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.938 ppm Count: 93 Average Difference: -0.293 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 98 Average Difference: -0.358 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 1.087 ppm Count: 92 Average Difference: -0.635 +/- 0.887 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 90 Average Difference: -0.031 +/- 0.519 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 3.950 0.091 RESID 343 (P): C 174.172 174.172 176.263 -2.091 RESID 343 (P): CA 65.174 65.174 64.423 0.751 RESID 343 (P): CB 32.480 32.480 32.072 0.408 RESID 344 (W): N 122.425 122.425 117.784 4.641 RESID 344 (W): HA 4.372 4.372 4.153 0.219 RESID 344 (W): C 174.887 174.887 176.315 -1.428 RESID 344 (W): CA 56.991 56.991 57.967 -0.976 RESID 344 (W): CB 28.513 28.513 29.498 -0.985 RESID 344 (W): H 9.033 9.033 7.195 1.838 RESID 345 (G): N 111.841 111.841 107.791 4.050 RESID 345 (G): C 172.529 172.529 173.187 -0.658 RESID 345 (G): CA 44.033 44.033 45.089 -1.056 RESID 345 (G): H 6.908 6.908 7.225 -0.317 RESID 346 (A): N 121.121 121.121 123.140 -2.019 RESID 346 (A): HA 4.039 4.039 4.662 -0.623 RESID 346 (A): C 179.149 179.149 177.865 1.284 RESID 346 (A): CA 53.734 53.734 52.370 1.365 RESID 346 (A): CB 19.817 19.817 19.908 -0.091 RESID 346 (A): H 8.381 8.381 8.333 0.048 RESID 347 (E): N 117.999 117.999 120.023 -2.024 RESID 347 (E): HA 4.317 4.317 4.347 -0.030 RESID 347 (E): C 176.616 176.616 176.870 -0.254 RESID 347 (E): CA 58.317 58.317 56.522 1.795 RESID 347 (E): CB 31.133 31.133 30.339 0.794 RESID 347 (E): H 8.740 8.740 8.475 0.265 RESID 348 (S): N 118.274 118.274 116.502 1.772 RESID 348 (S): HA 4.779 4.779 4.959 -0.180 RESID 348 (S): C 175.933 175.933 175.998 -0.065 RESID 348 (S): CA 57.600 57.600 58.478 -0.879 RESID 348 (S): CB 66.145 66.145 65.079 1.066 RESID 348 (S): H 9.103 9.103 8.843 0.260 RESID 349 (Y): N 118.026 118.026 123.204 -5.178 RESID 349 (Y): HA 4.141 4.141 4.621 -0.480 RESID 349 (Y): C 179.191 179.191 178.492 0.699 RESID 349 (Y): CA 65.365 65.365 63.616 1.749 RESID 349 (Y): CB 40.294 40.294 38.417 1.877 RESID 349 (Y): H 9.172 9.172 9.582 -0.410 RESID 350 (S): N 112.002 112.002 114.111 -2.109 RESID 350 (S): HA 3.925 3.925 4.328 -0.403 RESID 350 (S): C 177.172 177.172 176.761 0.411 RESID 350 (S): CA 63.141 63.141 62.388 0.753 RESID 350 (S): CB 62.908 62.908 62.462 0.446 RESID 350 (S): H 8.542 8.542 9.042 -0.500 RESID 351 (D): N 122.398 122.398 122.466 -0.068 RESID 351 (D): HA 4.390 4.390 4.509 -0.119 RESID 351 (D): C 179.798 179.798 178.742 1.056 RESID 351 (D): CA 57.647 57.647 57.332 0.315 RESID 351 (D): CB 40.893 40.893 40.663 0.230 RESID 351 (D): H 8.115 8.115 8.353 -0.238 RESID 352 (L): N 121.671 121.671 120.207 1.464 RESID 352 (L): HA 3.855 3.855 3.886 -0.031 RESID 352 (L): C 177.708 177.708 179.032 -1.324 RESID 352 (L): CA 57.995 57.995 57.502 0.493 RESID 352 (L): CB 43.408 43.408 41.766 1.642 RESID 352 (L): H 8.079 8.079 8.127 -0.048 RESID 353 (I): N 119.449 119.449 119.298 0.151 RESID 353 (I): HA 3.314 3.314 3.593 -0.279 RESID 353 (I): C 177.400 177.400 177.587 -0.187 RESID 353 (I): CA 66.196 66.196 65.528 0.668 RESID 353 (I): CB 38.139 38.139 37.607 0.532 RESID 353 (I): H 8.636 8.636 8.864 -0.228 RESID 354 (A): N 119.386 119.386 122.289 -2.903 RESID 354 (A): HA 4.019 4.019 3.995 0.024 RESID 354 (A): C 179.081 179.081 179.297 -0.216 RESID 354 (A): CA 56.039 56.039 55.493 0.546 RESID 354 (A): CB 17.961 17.961 18.036 -0.075 RESID 354 (A): H 8.071 8.071 8.045 0.026 RESID 355 (K): N 118.475 118.475 118.188 0.287 RESID 355 (K): HA 3.622 3.622 3.798 -0.176 RESID 355 (K): C 178.484 178.484 178.393 0.091 RESID 355 (K): CA 60.220 60.220 58.637 1.583 RESID 355 (K): CB 33.049 33.049 32.158 0.890 RESID 355 (K): H 7.467 7.467 7.291 0.176 RESID 356 (A): N 123.300 123.300 122.036 1.264 RESID 356 (A): HA 1.794 1.794 2.418 -0.624 RESID 356 (A): C 181.060 181.060 178.802 2.258 RESID 356 (A): CA 54.431 54.431 54.093 0.338 RESID 356 (A): CB 17.520 17.520 17.754 -0.234 RESID 356 (A): H 7.394 7.394 6.894 0.500 RESID 357 (L): N 119.048 119.048 118.790 0.258 RESID 357 (L): HA 3.763 3.763 3.821 -0.058 RESID 357 (L): C 179.849 179.849 179.652 0.197 RESID 357 (L): CA 58.933 58.933 57.619 1.314 RESID 357 (L): CB 41.432 41.432 40.492 0.939 RESID 357 (L): H 8.157 8.157 8.145 0.012 RESID 358 (K): N 117.047 117.047 118.082 -1.035 RESID 358 (K): HA 4.202 4.202 4.102 0.100 RESID 358 (K): C 177.102 177.102 179.555 -2.453 RESID 358 (K): CA 57.995 57.995 58.517 -0.522 RESID 358 (K): CB 32.451 32.451 31.642 0.809 RESID 358 (K): H 8.030 8.030 8.310 -0.280 RESID 359 (S): N 114.984 114.984 113.874 1.110 RESID 359 (S): HA 4.404 4.404 4.382 0.022 RESID 359 (S): C 174.525 174.525 175.372 -0.847 RESID 359 (S): CA 60.318 60.318 61.116 -0.798 RESID 359 (S): CB 64.125 64.125 63.582 0.543 RESID 359 (S): H 7.677 7.677 7.899 -0.222 RESID 360 (T): N 112.795 112.795 116.247 -3.452 RESID 360 (T): HA 4.799 4.799 4.581 0.218 RESID 360 (T): C 175.953 175.953 173.336 2.617 RESID 360 (T): CA 60.587 60.587 61.453 -0.866 RESID 360 (T): CB 72.208 72.208 68.527 3.681 RESID 360 (T): H 7.314 7.314 7.752 -0.438 RESID 361 (F): N 121.665 121.665 123.210 -1.545 RESID 361 (F): HA 4.439 4.439 4.196 0.243 RESID 361 (F): C 176.895 176.895 175.529 1.366 RESID 361 (F): CA 60.533 60.533 60.038 0.495 RESID 361 (F): CB 38.977 38.977 39.455 -0.478 RESID 361 (F): H 8.885 8.885 7.799 1.086 RESID 362 (D): N 115.767 115.767 115.852 -0.085 RESID 362 (D): HA 4.477 4.477 4.556 -0.079 RESID 362 (D): C 177.384 177.384 176.772 0.612 RESID 362 (D): CA 52.796 52.796 54.824 -2.028 RESID 362 (D): CB 40.833 40.833 40.713 0.120 RESID 362 (D): H 8.132 8.132 8.109 0.023 RESID 363 (G): N 110.670 110.670 109.137 1.533 RESID 363 (G): C 173.237 173.237 173.037 0.200 RESID 363 (G): CA 46.605 46.605 44.947 1.658 RESID 363 (G): H 7.823 7.823 8.268 -0.445 RESID 364 (R): N 114.890 114.890 119.160 -4.270 RESID 364 (R): HA 5.625 5.625 4.228 1.397 RESID 364 (R): C 175.916 175.916 174.173 1.743 RESID 364 (R): CA 53.868 53.868 55.073 -1.205 RESID 364 (R): CB 34.307 34.307 31.224 3.083 RESID 364 (R): H 7.269 7.269 7.916 -0.647 RESID 365 (M): N 118.995 118.995 120.815 -1.820 RESID 365 (M): HA 5.059 5.059 4.513 0.546 RESID 365 (M): C 176.445 176.445 174.144 2.301 RESID 365 (M): CA 56.977 56.977 54.467 2.510 RESID 365 (M): CB 40.577 40.577 36.842 3.735 RESID 365 (M): H 8.714 8.714 7.920 0.794 RESID 366 (R): N 121.877 121.877 122.281 -0.404 RESID 366 (R): HA 4.769 4.769 4.450 0.319 RESID 366 (R): C 178.544 178.544 176.882 1.662 RESID 366 (R): CA 55.396 55.396 56.038 -0.642 RESID 366 (R): CB 31.672 31.672 31.395 0.277 RESID 366 (R): H 9.010 9.010 9.264 -0.254 RESID 367 (L): N 123.889 123.889 124.294 -0.405 RESID 367 (L): HA 3.578 3.578 3.972 -0.394 RESID 367 (L): C 177.691 177.691 177.593 0.098 RESID 367 (L): CA 59.229 59.229 58.093 1.136 RESID 367 (L): CB 41.867 41.867 41.966 -0.099 RESID 367 (L): H 9.188 9.188 9.077 0.111 RESID 368 (N): N 112.003 112.003 116.119 -4.116 RESID 368 (N): HA 4.139 4.139 4.656 -0.517 RESID 368 (N): C 177.997 177.997 177.533 0.464 RESID 368 (N): CA 56.656 56.656 56.619 0.037 RESID 368 (N): CB 38.019 38.019 37.768 0.251 RESID 368 (N): H 8.495 8.495 8.575 -0.080 RESID 369 (E): N 118.127 118.127 120.683 -2.556 RESID 369 (E): HA 4.217 4.217 4.039 0.178 RESID 369 (E): C 179.542 179.542 178.693 0.849 RESID 369 (E): CA 59.243 59.243 59.470 -0.227 RESID 369 (E): CB 29.696 29.696 29.437 0.259 RESID 369 (E): H 7.138 7.138 7.483 -0.345 RESID 370 (I): N 124.298 124.298 120.281 4.017 RESID 370 (I): HA 3.856 3.856 3.745 0.111 RESID 370 (I): C 179.098 179.098 178.535 0.563 RESID 370 (I): CA 66.383 66.383 65.572 0.811 RESID 370 (I): CB 38.318 38.318 37.816 0.503 RESID 370 (I): H 7.828 7.828 7.900 -0.072 RESID 371 (Y): N 117.604 117.604 118.052 -0.448 RESID 371 (Y): HA 4.594 4.594 4.432 0.162 RESID 371 (Y): C 178.123 178.123 178.711 -0.588 RESID 371 (Y): CA 58.344 58.344 60.999 -2.655 RESID 371 (Y): CB 36.882 36.882 37.306 -0.424 RESID 371 (Y): H 7.977 7.977 7.328 0.649 RESID 372 (N): N 115.807 115.807 118.387 -2.580 RESID 372 (N): HA 4.621 4.621 4.635 -0.014 RESID 372 (N): C 177.792 177.792 177.562 0.230 RESID 372 (N): CA 56.306 56.306 56.130 0.176 RESID 372 (N): CB 38.618 38.618 38.020 0.598 RESID 372 (N): H 8.144 8.144 8.299 -0.155 RESID 373 (W): N 124.052 124.052 123.577 0.475 RESID 373 (W): HA 4.005 4.005 4.263 -0.258 RESID 373 (W): C 180.002 180.002 178.207 1.795 RESID 373 (W): CA 63.283 63.283 62.202 1.081 RESID 373 (W): CB 29.816 29.816 29.295 0.521 RESID 373 (W): H 8.656 8.656 8.621 0.035 RESID 374 (F): N 121.997 121.997 117.812 4.185 RESID 374 (F): HA 3.716 3.716 3.972 -0.256 RESID 374 (F): C 177.068 177.068 178.095 -1.027 RESID 374 (F): CA 62.874 62.874 62.374 0.500 RESID 374 (F): CB 40.175 40.175 38.466 1.709 RESID 374 (F): H 8.792 8.792 8.314 0.478 RESID 375 (A): N 116.174 116.174 121.314 -5.140 RESID 375 (A): HA 3.653 3.653 4.198 -0.545 RESID 375 (A): C 178.979 178.979 178.905 0.074 RESID 375 (A): CA 54.699 54.699 54.700 -0.001 RESID 375 (A): CB 19.338 19.338 18.679 0.659 RESID 375 (A): H 7.781 7.781 8.444 -0.663 RESID 376 (S): N 109.577 109.577 113.438 -3.861 RESID 376 (S): HA 4.247 4.247 4.266 -0.019 RESID 376 (S): C 175.310 175.310 175.876 -0.566 RESID 376 (S): CA 60.568 60.568 61.415 -0.847 RESID 376 (S): CB 64.694 64.694 63.330 1.364 RESID 376 (S): H 7.909 7.909 8.057 -0.148 RESID 377 (N): N 114.898 114.898 117.539 -2.641 RESID 377 (N): HA 4.476 4.476 4.506 -0.030 RESID 377 (N): C 174.184 174.184 175.157 -0.973 RESID 377 (N): CA 54.752 54.752 54.306 0.445 RESID 377 (N): CB 40.661 40.661 39.663 0.998 RESID 377 (N): H 7.405 7.405 7.983 -0.578 RESID 378 (V): N 121.731 121.731 121.964 -0.233 RESID 378 (V): HA 4.640 4.640 4.520 0.120 RESID 378 (V): C 174.265 174.265 174.504 -0.239 RESID 378 (V): CA 59.347 59.347 59.424 -0.077 RESID 378 (V): CB 33.127 33.127 32.642 0.485 RESID 378 (V): H 7.633 7.633 7.905 -0.272 RESID 379 (P): HA 4.154 4.154 4.206 -0.052 RESID 379 (P): C 177.422 177.422 178.103 -0.681 RESID 379 (P): CA 66.261 66.261 65.345 0.916 RESID 379 (P): CB 32.322 32.322 31.936 0.386 RESID 380 (Y): N 116.348 116.348 117.746 -1.398 RESID 380 (Y): HA 3.864 3.864 4.059 -0.195 RESID 380 (Y): C 177.491 177.491 177.028 0.463 RESID 380 (Y): CA 62.069 62.069 61.155 0.914 RESID 380 (Y): CB 40.234 40.234 37.916 2.317 RESID 380 (Y): H 8.530 8.530 8.110 0.420 RESID 381 (F): N 115.378 115.378 116.558 -1.180 RESID 381 (F): HA 3.678 3.678 4.045 -0.367 RESID 381 (F): C 178.253 178.253 178.356 -0.103 RESID 381 (F): CA 60.595 60.595 59.181 1.414 RESID 381 (F): CB 37.421 37.421 38.356 -0.935 RESID 381 (F): H 7.065 7.065 7.468 -0.403 RESID 382 (G): N 107.322 107.322 108.436 -1.114 RESID 382 (G): C 175.114 175.114 175.489 -0.375 RESID 382 (G): CA 47.972 47.972 47.236 0.736 RESID 382 (G): H 8.176 8.176 8.549 -0.373 RESID 383 (N): N 116.030 116.030 117.058 -1.028 RESID 383 (N): HA 4.921 4.921 4.688 0.233 RESID 383 (N): C 175.370 175.370 175.184 0.186 RESID 383 (N): CA 53.439 53.439 53.485 -0.046 RESID 383 (N): CB 39.695 39.695 38.914 0.780 RESID 383 (N): H 7.458 7.458 7.596 -0.138 RESID 384 (R): N 123.074 123.074 120.863 2.211 RESID 384 (R): HA 4.751 4.751 4.782 -0.031 RESID 384 (R): C 176.031 176.031 175.625 0.406 RESID 384 (R): CA 55.074 55.074 55.728 -0.654 RESID 384 (R): CB 31.074 31.074 30.088 0.986 RESID 384 (R): H 7.876 7.876 7.828 0.048 RESID 385 (T): N 108.028 108.028 111.587 -3.559 RESID 385 (T): HA 4.590 4.590 4.578 0.012 RESID 385 (T): C 176.794 176.794 174.839 1.955 RESID 385 (T): CA 62.846 62.846 61.510 1.336 RESID 385 (T): CB 70.771 70.771 69.764 1.007 RESID 385 (T): H 7.778 7.778 8.110 -0.332 RESID 386 (S): N 119.570 119.570 116.775 2.795 RESID 386 (S): C 175.890 175.890 175.846 0.044 RESID 386 (S): CA 58.671 58.671 57.251 1.420 RESID 386 (S): CB 64.604 64.604 64.699 -0.095 RESID 386 (S): H 8.386 8.386 7.875 0.511 RESID 387 (Q): HA 3.872 3.872 3.938 -0.066 RESID 387 (Q): C 178.290 178.290 178.035 0.255 RESID 387 (Q): CA 60.266 60.266 59.675 0.591 RESID 387 (Q): CB 28.349 28.349 28.766 -0.417 RESID 388 (E): N 116.821 116.821 117.592 -0.771 RESID 388 (E): HA 4.118 4.118 4.163 -0.045 RESID 388 (E): C 179.055 179.055 178.825 0.230 RESID 388 (E): CA 59.576 59.576 58.408 1.168 RESID 388 (E): CB 29.802 29.802 29.171 0.631 RESID 388 (E): H 8.851 8.851 8.681 0.170 RESID 389 (Q): N 116.070 116.070 118.078 -2.008 RESID 389 (Q): HA 4.336 4.336 4.292 0.044 RESID 389 (Q): C 177.801 177.801 178.183 -0.382 RESID 389 (Q): CA 57.647 57.647 58.176 -0.529 RESID 389 (Q): CB 29.677 29.677 28.632 1.045 RESID 389 (Q): H 7.634 7.634 8.179 -0.545 RESID 390 (S): N 113.349 113.349 113.600 -0.251 RESID 390 (S): HA 4.217 4.217 4.889 -0.672 RESID 390 (S): C 174.713 174.713 174.880 -0.167 RESID 390 (S): CA 59.242 59.242 58.431 0.811 RESID 390 (S): CB 65.382 65.382 63.337 2.045 RESID 390 (S): H 8.232 8.232 8.503 -0.271 RESID 391 (A): N 124.819 124.819 124.203 0.616 RESID 391 (A): HA 3.716 3.716 3.809 -0.093 RESID 391 (A): C 180.395 180.395 179.148 1.247 RESID 391 (A): CA 55.690 55.690 55.254 0.436 RESID 391 (A): CB 18.320 18.320 17.966 0.354 RESID 391 (A): H 7.064 7.064 7.534 -0.470 RESID 392 (G): N 104.842 104.842 105.881 -1.039 RESID 392 (G): C 176.871 176.871 175.926 0.945 RESID 392 (G): CA 47.597 47.597 46.958 0.639 RESID 392 (G): H 8.290 8.290 8.410 -0.120 RESID 393 (W): N 122.918 122.918 119.918 3.000 RESID 393 (W): HA 4.754 4.754 4.685 0.069 RESID 393 (W): C 179.303 179.303 177.777 1.526 RESID 393 (W): CA 59.469 59.469 57.250 2.219 RESID 393 (W): CB 30.214 30.214 28.240 1.974 RESID 393 (W): H 8.078 8.078 7.973 0.105 RESID 394 (K): N 123.722 123.722 120.962 2.760 RESID 394 (K): HA 3.394 3.394 3.371 0.023 RESID 394 (K): C 179.354 179.354 178.830 0.524 RESID 394 (K): CA 60.863 60.863 60.133 0.730 RESID 394 (K): CB 31.732 31.732 31.317 0.415 RESID 394 (K): H 7.719 7.719 7.417 0.302 RESID 395 (N): N 118.036 118.036 117.828 0.208 RESID 395 (N): HA 4.255 4.255 4.225 0.030 RESID 395 (N): C 178.194 178.194 177.168 1.026 RESID 395 (N): CA 56.763 56.763 56.352 0.411 RESID 395 (N): CB 38.798 38.798 38.212 0.585 RESID 395 (N): H 7.679 7.679 8.258 -0.579 RESID 396 (S): N 117.816 117.816 117.123 0.693 RESID 396 (S): HA 4.119 4.119 4.138 -0.019 RESID 396 (S): C 177.682 177.682 176.578 1.104 RESID 396 (S): CA 63.167 63.167 62.204 0.963 RESID 396 (S): CB 62.449 62.449 63.263 -0.814 RESID 396 (S): H 8.228 8.228 7.983 0.245 RESID 397 (I): N 125.811 125.811 122.270 3.541 RESID 397 (I): HA 3.253 3.253 3.852 -0.599 RESID 397 (I): C 176.616 176.616 177.865 -1.249 RESID 397 (I): CA 67.027 67.027 65.242 1.785 RESID 397 (I): CB 38.318 38.318 37.845 0.473 RESID 397 (I): H 8.036 8.036 8.245 -0.209 RESID 398 (R): N 118.284 118.284 118.863 -0.579 RESID 398 (R): HA 3.642 3.642 3.953 -0.311 RESID 398 (R): C 179.268 179.268 178.943 0.325 RESID 398 (R): CA 60.890 60.890 58.568 2.322 RESID 398 (R): CB 30.236 30.236 29.072 1.164 RESID 398 (R): H 7.799 7.799 8.293 -0.494 RESID 399 (H): N 118.053 118.053 119.309 -1.256 RESID 399 (H): HA 4.320 4.320 4.181 0.139 RESID 399 (H): C 177.716 177.716 177.795 -0.079 RESID 399 (H): CA 59.335 59.335 58.931 0.404 RESID 399 (H): CB 30.475 30.475 29.343 1.132 RESID 399 (H): H 8.589 8.589 8.150 0.439 RESID 400 (N): N 117.586 117.586 118.016 -0.430 RESID 400 (N): HA 4.237 4.237 4.264 -0.027 RESID 400 (N): C 177.187 177.187 177.586 -0.399 RESID 400 (N): CA 57.995 57.995 56.361 1.634 RESID 400 (N): CB 40.893 40.893 38.567 2.326 RESID 400 (N): H 7.942 7.942 7.736 0.206 RESID 401 (L): N 119.911 119.911 119.607 0.304 RESID 401 (L): HA 3.774 3.774 4.196 -0.422 RESID 401 (L): C 176.779 176.779 178.245 -1.466 RESID 401 (L): CA 57.728 57.728 57.484 0.244 RESID 401 (L): CB 40.896 40.896 41.765 -0.869 RESID 401 (L): H 7.932 7.932 8.021 -0.089 RESID 402 (S): N 109.619 109.619 112.944 -3.325 RESID 402 (S): HA 4.464 4.464 4.389 0.075 RESID 402 (S): C 175.363 175.363 175.394 -0.031 RESID 402 (S): CA 60.319 60.319 60.690 -0.370 RESID 402 (S): CB 64.724 64.724 63.677 1.047 RESID 402 (S): H 7.136 7.136 7.792 -0.656 RESID 403 (L): N 121.043 121.043 121.856 -0.813 RESID 403 (L): HA 4.285 4.285 4.259 0.026 RESID 403 (L): C 177.566 177.566 176.620 0.946 RESID 403 (L): CA 56.110 56.110 55.862 0.248 RESID 403 (L): CB 43.809 43.809 42.969 0.840 RESID 403 (L): H 7.454 7.454 7.427 0.027 RESID 404 (H): HA 4.762 4.762 4.767 -0.005 RESID 404 (H): CB 30.214 30.214 29.534 0.680 RESID 405 (S): HA 4.437 4.437 3.939 0.498 RESID 405 (S): C 174.325 174.325 174.439 -0.114 RESID 405 (S): CA 59.944 59.944 57.273 2.671 RESID 405 (S): CB 63.285 63.285 62.207 1.078 RESID 406 (R): N 119.643 119.643 124.780 -5.137 RESID 406 (R): HA 3.985 3.985 4.459 -0.474 RESID 406 (R): C 175.091 175.091 174.455 0.636 RESID 406 (R): CA 57.995 57.995 54.976 3.019 RESID 406 (R): CB 31.313 31.313 31.026 0.287 RESID 406 (R): H 7.695 7.695 7.893 -0.198 RESID 407 (F): N 117.424 117.424 114.313 3.111 RESID 407 (F): HA 5.638 5.638 5.400 0.238 RESID 407 (F): C 174.790 174.790 174.214 0.576 RESID 407 (F): CA 55.663 55.663 55.189 0.474 RESID 407 (F): CB 42.091 42.091 42.452 -0.361 RESID 407 (F): H 8.113 8.113 6.931 1.182 RESID 408 (M): N 120.470 120.470 120.236 0.234 RESID 408 (M): HA 4.962 4.962 4.872 0.090 RESID 408 (M): CA 54.491 54.491 54.525 -0.034 RESID 408 (M): CB 37.012 37.012 37.063 -0.051 RESID 408 (M): H 9.525 9.525 9.376 0.149 RESID 409 (R): N 124.783 124.783 124.512 0.271 RESID 409 (R): HA 4.233 4.233 4.769 -0.536 RESID 409 (R): CA 54.491 54.491 55.704 -1.213 RESID 409 (R): CB 31.509 31.509 30.682 0.827 RESID 409 (R): H 8.207 8.207 8.682 -0.475 RESID 410 (I): N 125.761 125.761 128.236 -2.475 RESID 410 (I): HA 4.219 4.219 4.387 -0.168 RESID 410 (I): CA 59.994 59.994 59.983 0.011 RESID 410 (I): CB 39.601 39.601 40.211 -0.610 RESID 410 (I): H 8.898 8.898 8.443 0.455 RESID 411 (Q): N 124.638 124.638 127.402 -2.764 RESID 411 (Q): HA 4.492 4.492 4.185 0.307 RESID 411 (Q): C 175.363 175.363 174.574 0.789 RESID 411 (Q): CA 55.662 55.662 56.079 -0.417 RESID 411 (Q): CB 30.834 30.834 29.234 1.600 RESID 411 (Q): H 8.484 8.484 8.568 -0.084 RESID 412 (N): N 121.426 121.426 123.069 -1.643 RESID 412 (N): HA 4.715 4.715 4.694 0.021 RESID 412 (N): C 175.040 175.040 174.592 0.448 RESID 412 (N): CA 53.359 53.359 51.960 1.399 RESID 412 (N): CB 39.636 39.636 38.927 0.709 RESID 412 (N): H 8.490 8.490 8.492 -0.002 RESID 413 (E): N 121.627 121.627 126.077 -4.450 RESID 413 (E): HA 4.312 4.312 4.183 0.129 RESID 413 (E): C 176.948 176.948 176.756 0.192 RESID 413 (E): CA 57.164 57.164 57.218 -0.054 RESID 413 (E): CB 30.355 30.355 29.155 1.200 RESID 413 (E): H 8.599 8.599 8.873 -0.274 RESID 414 (G): N 109.886 109.886 111.704 -1.818 RESID 414 (G): C 174.022 174.022 173.261 0.761 RESID 414 (G): CA 45.346 45.346 44.929 0.416 RESID 414 (G): H 8.361 8.361 8.406 -0.045 RESID 415 (A): N 123.964 123.964 123.259 0.705 RESID 415 (A): HA 4.305 4.305 4.540 -0.235 RESID 415 (A): C 178.680 178.680 176.159 2.521 RESID 415 (A): CA 53.090 53.090 52.097 0.993 RESID 415 (A): CB 19.278 19.278 20.221 -0.943 RESID 415 (A): H 8.303 8.303 7.536 0.767 RESID 416 (G): N 108.791 108.791 108.275 0.516 RESID 416 (G): C 174.696 174.696 175.680 -0.984 RESID 416 (G): CA 45.989 45.989 45.921 0.068 RESID 416 (G): H 8.490 8.490 8.532 -0.042 RESID 417 (K): N 119.953 119.953 121.188 -1.235 RESID 417 (K): HA 4.348 4.348 4.130 0.218 RESID 417 (K): C 176.718 176.718 177.975 -1.257 RESID 417 (K): CA 56.258 56.258 57.629 -1.371 RESID 417 (K): CB 33.049 33.049 32.045 1.004 RESID 417 (K): H 8.068 8.068 8.280 -0.212 RESID 418 (S): N 116.367 116.367 115.386 0.981 RESID 418 (S): HA 4.470 4.470 4.434 0.036 RESID 418 (S): C 173.638 173.638 173.378 0.260 RESID 418 (S): CA 58.544 58.544 57.636 0.908 RESID 418 (S): CB 64.604 64.604 62.035 2.569 RESID 418 (S): H 8.139 8.139 7.948 0.191 RESID 419 (S): N 116.861 116.861 116.976 -0.115 RESID 419 (S): HA 4.698 4.698 3.803 0.895 RESID 419 (S): C 174.344 174.344 173.399 0.945 RESID 419 (S): CA 58.456 58.456 56.940 1.516 RESID 419 (S): CB 65.442 65.442 65.225 0.217 RESID 419 (S): H 8.096 8.096 7.746 0.350 RESID 420 (W): N 121.956 121.956 119.724 2.232 RESID 420 (W): HA 4.731 4.731 4.930 -0.199 RESID 420 (W): C 175.034 175.034 175.287 -0.253 RESID 420 (W): CA 57.007 57.007 55.560 1.447 RESID 420 (W): CB 32.803 32.803 31.602 1.201 RESID 420 (W): H 8.526 8.526 7.320 1.206 RESID 421 (W): HA 5.300 5.300 5.543 -0.243 RESID 421 (W): CA 57.081 57.081 55.543 1.538 RESID 421 (W): CB 31.509 31.509 32.432 -0.923 RESID 422 (V): N 112.446 112.446 116.579 -4.133 RESID 422 (V): HA 5.206 5.206 4.381 0.825 RESID 422 (V): C 176.095 176.095 174.513 1.582 RESID 422 (V): CA 59.302 59.302 58.931 0.371 RESID 422 (V): CB 37.335 37.335 35.411 1.924 RESID 422 (V): H 8.947 8.947 9.352 -0.405 RESID 423 (I): N 121.997 121.997 122.406 -0.409 RESID 423 (I): HA 4.552 4.552 4.347 0.205 RESID 423 (I): C 175.733 175.733 176.378 -0.645 RESID 423 (I): CA 61.023 61.023 61.025 -0.002 RESID 423 (I): CB 38.977 38.977 39.099 -0.121 RESID 423 (I): H 8.792 8.792 8.217 0.575 RESID 424 (N): N 126.653 126.653 125.728 0.925 RESID 424 (N): HA 4.761 4.761 4.886 -0.125 RESID 424 (N): C 174.915 174.915 175.066 -0.151 RESID 424 (N): CA 50.931 50.931 51.666 -0.736 RESID 424 (N): CB 39.277 39.277 38.077 1.200 RESID 424 (N): H 8.744 8.744 8.689 0.055 RESID 425 (P): HA 4.363 4.363 4.506 -0.143 RESID 425 (P): C 176.912 176.912 176.671 0.241 RESID 425 (P): CA 64.066 64.066 64.774 -0.708 RESID 425 (P): CB 32.750 32.750 31.823 0.927 RESID 426 (D): N 118.148 118.148 116.658 1.490 RESID 426 (D): HA 4.623 4.623 4.472 0.151 RESID 426 (D): C 175.814 175.814 176.575 -0.761 RESID 426 (D): CA 54.511 54.511 55.165 -0.654 RESID 426 (D): CB 41.552 41.552 40.607 0.945 RESID 426 (D): H 7.864 7.864 8.333 -0.469 RESID 427 (A): N 123.416 123.416 121.158 2.258 RESID 427 (A): HA 4.239 4.239 4.244 -0.005 RESID 427 (A): C 177.400 177.400 177.003 0.397 RESID 427 (A): CA 52.581 52.581 53.724 -1.143 RESID 427 (A): CB 19.398 19.398 19.385 0.013 RESID 427 (A): H 7.550 7.550 7.462 0.088 RESID 428 (K): N 121.997 121.997 118.424 3.573 RESID 428 (K): HA 4.580 4.580 4.704 -0.124 RESID 428 (K): C 174.607 174.607 173.927 0.680 RESID 428 (K): CA 54.491 54.491 52.915 1.576 RESID 428 (K): CB 32.803 32.803 31.887 0.916 RESID 428 (K): H 8.124 8.124 7.338 0.786 RESID 429 (P): HA 4.426 4.426 4.443 -0.017 RESID 429 (P): C 177.695 177.695 177.396 0.299 RESID 429 (P): CA 63.719 63.719 63.043 0.676 RESID 429 (P): CB 32.391 32.391 31.815 0.576 RESID 430 (G): N 109.390 109.390 111.212 -1.822 RESID 430 (G): C 174.142 174.142 173.538 0.604 RESID 430 (G): CA 45.426 45.426 44.691 0.735 RESID 430 (G): H 8.477 8.477 8.569 -0.092 RESID 431 (R): N 120.364 120.364 119.190 1.174 RESID 431 (R): HA 4.343 4.343 4.376 -0.033 RESID 431 (R): C 176.022 176.022 175.039 0.983 RESID 431 (R): CA 56.065 56.065 55.641 0.424 RESID 431 (R): CB 31.193 31.193 30.937 0.256 RESID 431 (R): H 8.153 8.153 8.065 0.088 RESID 432 (N): N 121.167 121.167 123.396 -2.229 RESID 432 (N): HA 4.976 4.976 5.003 -0.027 RESID 432 (N): CA 51.578 51.578 50.243 1.335 RESID 432 (N): CB 39.277 39.277 38.726 0.551 RESID 432 (N): H 8.574 8.574 8.642 -0.068 RESID 433 (P): HA 4.426 4.426 4.480 -0.054 RESID 433 (P): C 177.031 177.031 176.666 0.365 RESID 433 (P): CA 63.692 63.692 62.765 0.927 RESID 433 (P): CB 32.391 32.391 32.642 -0.251 RESID 434 (R): N 120.613 120.613 123.774 -3.161 RESID 434 (R): HA 4.339 4.339 4.569 -0.230 RESID 434 (R): C 176.513 176.513 175.797 0.716 RESID 434 (R): CA 56.562 56.562 55.829 0.733 RESID 434 (R): CB 30.954 30.954 30.316 0.638 RESID 434 (R): H 8.327 8.327 8.578 -0.251 RESID 435 (R): N 122.190 122.190 122.807 -0.617 RESID 435 (R): HA 4.344 4.344 4.608 -0.264 RESID 435 (R): C 176.266 176.266 175.389 0.877 RESID 435 (R): CA 56.351 56.351 55.332 1.019 RESID 435 (R): CB 31.119 31.119 32.367 -1.248 RESID 435 (R): H 8.243 8.243 8.420 -0.177 RESID 436 (Q): N 122.119 122.119 118.946 3.173 RESID 436 (Q): HA 4.342 4.342 3.855 0.487 RESID 436 (Q): C 176.022 176.022 177.095 -1.073 RESID 436 (Q): CA 56.039 56.039 56.515 -0.476 RESID 436 (Q): CB 29.816 29.816 28.109 1.707 RESID 436 (Q): H 8.431 8.431 8.698 -0.267 RESID 437 (R): N 122.860 122.860 118.402 4.458 RESID 437 (R): HA 4.338 4.338 4.003 0.335 RESID 437 (R): C 176.402 176.402 175.557 0.845 RESID 437 (R): CA 56.629 56.629 57.603 -0.974 RESID 437 (R): CB 31.074 31.074 29.325 1.749 RESID 437 (R): H 8.480 8.480 8.745 -0.265 RESID 438 (S): N 117.240 117.240 117.946 -0.706 RESID 438 (S): HA 4.467 4.467 4.383 0.084 RESID 438 (S): C 174.389 174.389 174.743 -0.354 RESID 438 (S): CA 58.522 58.522 58.448 0.074 RESID 438 (S): CB 64.364 64.364 63.321 1.044 RESID 438 (S): H 8.390 8.390 8.173 0.217 RESID 439 (A): N 126.108 126.108 128.348 -2.240 RESID 439 (A): HA 4.399 4.399 4.463 -0.064 RESID 439 (A): C 177.887 177.887 176.948 0.939 RESID 439 (A): CA 52.984 52.984 52.245 0.739 RESID 439 (A): CB 19.757 19.757 19.481 0.276 RESID 439 (A): H 8.446 8.446 8.501 -0.055 RESID 440 (T): N 112.958 112.958 112.968 -0.010 RESID 440 (T): HA 4.339 4.339 4.492 -0.153 RESID 440 (T): C 174.432 174.432 174.437 -0.005 RESID 440 (T): CA 61.989 61.989 61.140 0.849 RESID 440 (T): CB 70.292 70.292 69.848 0.444 RESID 440 (T): H 8.090 8.090 8.274 -0.184 RESID 441 (L): N 124.863 124.863 125.013 -0.150 RESID 441 (L): HA 4.397 4.397 4.488 -0.091 RESID 441 (L): C 176.342 176.342 175.917 0.425 RESID 441 (L): CA 55.503 55.503 55.642 -0.139 RESID 441 (L): CB 42.630 42.630 41.887 0.743 RESID 441 (L): H 8.232 8.232 8.554 -0.322 N HA C CA CB H RESID 344 (W): 4.641 0.219 -1.428 -0.976 -0.985 1.838 RESID 345 (G): 4.050 ----- -0.658 -1.056 ----- -0.317 RESID 346 (A): -2.019 -0.623 1.284 1.365 -0.091 0.048 RESID 347 (E): -2.024 -0.030 -0.254 1.795 0.794 0.265 RESID 348 (S): 1.772 -0.180 -0.065 -0.879 1.066 0.260 RESID 349 (Y): -5.178 -0.480 0.699 1.749 1.877 -0.410 RESID 350 (S): -2.109 -0.403 0.411 0.753 0.446 -0.500 RESID 351 (D): -0.068 -0.119 1.056 0.315 0.230 -0.238 RESID 352 (L): 1.464 -0.031 -1.324 0.493 1.642 -0.048 RESID 353 (I): 0.151 -0.279 -0.187 0.668 0.532 -0.228 RESID 354 (A): -2.903 0.024 -0.216 0.546 -0.075 0.026 RESID 355 (K): 0.287 -0.176 0.091 1.583 0.890 0.176 RESID 356 (A): 1.264 -0.624 2.258 0.338 -0.234 0.500 RESID 357 (L): 0.258 -0.058 0.197 1.314 0.939 0.012 RESID 358 (K): -1.035 0.100 -2.453 -0.522 0.809 -0.280 RESID 359 (S): 1.110 0.022 -0.847 -0.798 0.543 -0.222 RESID 360 (T): -3.452 0.218 2.617 -0.866 3.681 -0.438 RESID 361 (F): -1.545 0.243 1.366 0.495 -0.478 1.086 RESID 362 (D): -0.085 -0.079 0.612 -2.028 0.120 0.023 RESID 363 (G): 1.533 ----- 0.200 1.658 ----- -0.445 RESID 364 (R): -4.270 1.397 1.743 -1.205 3.083 -0.647 RESID 365 (M): -1.820 0.546 2.301 2.510 3.735 0.794 RESID 366 (R): -0.404 0.319 1.662 -0.642 0.277 -0.254 RESID 367 (L): -0.405 -0.394 0.098 1.136 -0.099 0.111 RESID 368 (N): -4.116 -0.517 0.464 0.037 0.251 -0.080 RESID 369 (E): -2.556 0.178 0.849 -0.227 0.259 -0.345 RESID 370 (I): 4.017 0.111 0.563 0.811 0.503 -0.072 RESID 371 (Y): -0.448 0.162 -0.588 -2.655 -0.424 0.649 RESID 372 (N): -2.580 -0.014 0.230 0.176 0.598 -0.155 RESID 373 (W): 0.475 -0.258 1.795 1.081 0.521 0.035 RESID 374 (F): 4.185 -0.256 -1.027 0.500 1.709 0.478 RESID 375 (A): -5.140 -0.545 0.074 -0.001 0.659 -0.663 RESID 376 (S): -3.861 -0.019 -0.566 -0.847 1.364 -0.148 RESID 377 (N): -2.641 -0.030 -0.973 0.445 0.998 -0.578 RESID 378 (V): -0.233 0.120 -0.239 -0.077 0.485 -0.272 RESID 379 (P): ----- -0.052 -0.681 0.916 0.386 ----- RESID 380 (Y): -1.398 -0.195 0.463 0.914 2.317 0.420 RESID 381 (F): -1.180 -0.367 -0.103 1.414 -0.935 -0.403 RESID 382 (G): -1.114 ----- -0.375 0.736 ----- -0.373 RESID 383 (N): -1.028 0.233 0.186 -0.046 0.780 -0.138 RESID 384 (R): 2.211 -0.031 0.406 -0.654 0.986 0.048 RESID 385 (T): -3.559 0.012 1.955 1.336 1.007 -0.332 RESID 386 (S): 2.795 ----- 0.044 1.420 -0.095 0.511 RESID 387 (Q): ----- -0.066 0.255 0.591 -0.417 ----- RESID 388 (E): -0.771 -0.045 0.230 1.168 0.631 0.170 RESID 389 (Q): -2.008 0.044 -0.382 -0.529 1.045 -0.545 RESID 390 (S): -0.251 -0.672 -0.167 0.811 2.045 -0.271 RESID 391 (A): 0.616 -0.093 1.247 0.436 0.354 -0.470 RESID 392 (G): -1.039 ----- 0.945 0.639 ----- -0.120 RESID 393 (W): 3.000 0.069 1.526 2.219 1.974 0.105 RESID 394 (K): 2.760 0.023 0.524 0.730 0.415 0.302 RESID 395 (N): 0.208 0.030 1.026 0.411 0.585 -0.579 RESID 396 (S): 0.693 -0.019 1.104 0.963 -0.814 0.245 RESID 397 (I): 3.541 -0.599 -1.249 1.785 0.473 -0.209 RESID 398 (R): -0.579 -0.311 0.325 2.322 1.164 -0.494 RESID 399 (H): -1.256 0.139 -0.079 0.404 1.132 0.439 RESID 400 (N): -0.430 -0.027 -0.399 1.634 2.326 0.206 RESID 401 (L): 0.304 -0.422 -1.466 0.244 -0.869 -0.089 RESID 402 (S): -3.325 0.075 -0.031 -0.370 1.047 -0.656 RESID 403 (L): -0.813 0.026 0.946 0.248 0.840 0.027 RESID 404 (H): ----- -0.005 ----- ----- 0.680 ----- RESID 405 (S): ----- 0.498 -0.114 2.671 1.078 ----- RESID 406 (R): -5.137 -0.474 0.636 3.019 0.287 -0.198 RESID 407 (F): 3.111 0.238 0.576 0.474 -0.361 1.182 RESID 408 (M): 0.234 0.090 ----- -0.034 -0.051 0.149 RESID 409 (R): 0.271 -0.536 ----- -1.213 0.827 -0.475 RESID 410 (I): -2.475 -0.168 ----- 0.011 -0.610 0.455 RESID 411 (Q): -2.764 0.307 0.789 -0.417 1.600 -0.084 RESID 412 (N): -1.643 0.021 0.448 1.399 0.709 -0.002 RESID 413 (E): -4.450 0.129 0.192 -0.054 1.200 -0.274 RESID 414 (G): -1.818 ----- 0.761 0.416 ----- -0.045 RESID 415 (A): 0.705 -0.235 2.521 0.993 -0.943 0.767 RESID 416 (G): 0.516 ----- -0.984 0.068 ----- -0.042 RESID 417 (K): -1.235 0.218 -1.257 -1.371 1.004 -0.212 RESID 418 (S): 0.981 0.036 0.260 0.908 2.569 0.191 RESID 419 (S): -0.115 0.895 0.945 1.516 0.217 0.350 RESID 420 (W): 2.232 -0.199 -0.253 1.447 1.201 1.206 RESID 421 (W): ----- -0.243 ----- 1.538 -0.923 ----- RESID 422 (V): -4.133 0.825 1.582 0.371 1.924 -0.405 RESID 423 (I): -0.409 0.205 -0.645 -0.002 -0.121 0.575 RESID 424 (N): 0.925 -0.125 -0.151 -0.736 1.200 0.055 RESID 425 (P): ----- -0.143 0.241 -0.708 0.927 ----- RESID 426 (D): 1.490 0.151 -0.761 -0.654 0.945 -0.469 RESID 427 (A): 2.258 -0.005 0.397 -1.143 0.013 0.088 RESID 428 (K): 3.573 -0.124 0.680 1.576 0.916 0.786 RESID 429 (P): ----- -0.017 0.299 0.676 0.576 ----- RESID 430 (G): -1.822 ----- 0.604 0.735 ----- -0.092 RESID 431 (R): 1.174 -0.033 0.983 0.424 0.256 0.088 RESID 432 (N): -2.229 -0.027 ----- 1.335 0.551 -0.068 RESID 433 (P): ----- -0.054 0.365 0.927 -0.251 ----- RESID 434 (R): -3.161 -0.230 0.716 0.733 0.638 -0.251 RESID 435 (R): -0.617 -0.264 0.877 1.019 -1.248 -0.177 RESID 436 (Q): 3.173 0.487 -1.073 -0.476 1.707 -0.267 RESID 437 (R): 4.458 0.335 0.845 -0.974 1.749 -0.265 RESID 438 (S): -0.706 0.084 -0.354 0.074 1.044 0.217 RESID 439 (A): -2.240 -0.064 0.939 0.739 0.276 -0.055 RESID 440 (T): -0.010 -0.153 -0.005 0.849 0.444 -0.184 RESID 441 (L): -0.150 -0.091 0.425 -0.139 0.743 -0.322 DATA CS_STAT_INFO N RMS: 2.368 ppm Count: 90 Average Difference: 0.404 +/- 2.347 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 91 Average Difference: 0.025 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 93 Average Difference: -0.262 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 98 Average Difference: -0.444 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 92 Average Difference: -0.687 +/- 0.946 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 90 Average Difference: 0.000 +/- 0.449 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 4.022 0.019 RESID 343 (P): C 174.172 174.172 176.169 -1.997 RESID 343 (P): CA 65.174 65.174 64.586 0.588 RESID 343 (P): CB 32.480 32.480 32.029 0.451 RESID 344 (W): N 122.425 122.425 117.124 5.301 RESID 344 (W): HA 4.372 4.372 4.402 -0.030 RESID 344 (W): C 174.887 174.887 176.034 -1.147 RESID 344 (W): CA 56.991 56.991 57.662 -0.671 RESID 344 (W): CB 28.513 28.513 29.802 -1.289 RESID 344 (W): H 9.033 9.033 7.083 1.950 RESID 345 (G): N 111.841 111.841 107.675 4.166 RESID 345 (G): C 172.529 172.529 173.018 -0.489 RESID 345 (G): CA 44.033 44.033 45.079 -1.046 RESID 345 (G): H 6.908 6.908 6.953 -0.045 RESID 346 (A): N 121.121 121.121 122.556 -1.435 RESID 346 (A): HA 4.039 4.039 4.555 -0.516 RESID 346 (A): C 179.149 179.149 177.653 1.496 RESID 346 (A): CA 53.734 53.734 52.750 0.984 RESID 346 (A): CB 19.817 19.817 19.552 0.265 RESID 346 (A): H 8.381 8.381 8.313 0.068 RESID 347 (E): N 117.999 117.999 118.947 -0.948 RESID 347 (E): HA 4.317 4.317 4.316 0.001 RESID 347 (E): C 176.616 176.616 176.526 0.090 RESID 347 (E): CA 58.317 58.317 56.705 1.612 RESID 347 (E): CB 31.133 31.133 30.319 0.814 RESID 347 (E): H 8.740 8.740 8.484 0.256 RESID 348 (S): N 118.274 118.274 116.917 1.357 RESID 348 (S): HA 4.779 4.779 5.110 -0.331 RESID 348 (S): C 175.933 175.933 175.922 0.011 RESID 348 (S): CA 57.600 57.600 58.048 -0.448 RESID 348 (S): CB 66.145 66.145 64.660 1.485 RESID 348 (S): H 9.103 9.103 8.603 0.500 RESID 349 (Y): N 118.026 118.026 123.211 -5.185 RESID 349 (Y): HA 4.141 4.141 4.728 -0.587 RESID 349 (Y): C 179.191 179.191 178.219 0.972 RESID 349 (Y): CA 65.365 65.365 63.905 1.460 RESID 349 (Y): CB 40.294 40.294 38.402 1.892 RESID 349 (Y): H 9.172 9.172 9.688 -0.516 RESID 350 (S): N 112.002 112.002 114.409 -2.407 RESID 350 (S): HA 3.925 3.925 4.306 -0.381 RESID 350 (S): C 177.172 177.172 176.580 0.592 RESID 350 (S): CA 63.141 63.141 62.565 0.576 RESID 350 (S): CB 62.908 62.908 62.631 0.277 RESID 350 (S): H 8.542 8.542 9.026 -0.484 RESID 351 (D): N 122.398 122.398 122.087 0.311 RESID 351 (D): HA 4.390 4.390 4.478 -0.088 RESID 351 (D): C 179.798 179.798 178.328 1.470 RESID 351 (D): CA 57.647 57.647 57.865 -0.218 RESID 351 (D): CB 40.893 40.893 40.722 0.171 RESID 351 (D): H 8.115 8.115 8.342 -0.227 RESID 352 (L): N 121.671 121.671 120.021 1.650 RESID 352 (L): HA 3.855 3.855 3.882 -0.027 RESID 352 (L): C 177.708 177.708 178.895 -1.187 RESID 352 (L): CA 57.995 57.995 57.455 0.540 RESID 352 (L): CB 43.408 43.408 41.677 1.731 RESID 352 (L): H 8.079 8.079 7.983 0.096 RESID 353 (I): N 119.449 119.449 119.684 -0.235 RESID 353 (I): HA 3.314 3.314 3.518 -0.204 RESID 353 (I): C 177.400 177.400 177.536 -0.136 RESID 353 (I): CA 66.196 66.196 65.555 0.641 RESID 353 (I): CB 38.139 38.139 37.635 0.504 RESID 353 (I): H 8.636 8.636 8.932 -0.296 RESID 354 (A): N 119.386 119.386 121.924 -2.538 RESID 354 (A): HA 4.019 4.019 4.002 0.017 RESID 354 (A): C 179.081 179.081 179.284 -0.203 RESID 354 (A): CA 56.039 56.039 55.441 0.598 RESID 354 (A): CB 17.961 17.961 18.074 -0.113 RESID 354 (A): H 8.071 8.071 8.131 -0.060 RESID 355 (K): N 118.475 118.475 118.129 0.346 RESID 355 (K): HA 3.622 3.622 3.921 -0.299 RESID 355 (K): C 178.484 178.484 178.709 -0.225 RESID 355 (K): CA 60.220 60.220 58.770 1.450 RESID 355 (K): CB 33.049 33.049 32.263 0.786 RESID 355 (K): H 7.467 7.467 7.220 0.247 RESID 356 (A): N 123.300 123.300 122.717 0.583 RESID 356 (A): HA 1.794 1.794 3.101 -1.307 RESID 356 (A): C 181.060 181.060 179.245 1.815 RESID 356 (A): CA 54.431 54.431 54.150 0.281 RESID 356 (A): CB 17.520 17.520 17.781 -0.261 RESID 356 (A): H 7.394 7.394 6.887 0.507 RESID 357 (L): N 119.048 119.048 118.714 0.334 RESID 357 (L): HA 3.763 3.763 3.781 -0.018 RESID 357 (L): C 179.849 179.849 179.463 0.386 RESID 357 (L): CA 58.933 58.933 58.123 0.809 RESID 357 (L): CB 41.432 41.432 40.963 0.469 RESID 357 (L): H 8.157 8.157 8.325 -0.168 RESID 358 (K): N 117.047 117.047 116.945 0.102 RESID 358 (K): HA 4.202 4.202 4.262 -0.060 RESID 358 (K): C 177.102 177.102 178.152 -1.050 RESID 358 (K): CA 57.995 57.995 58.640 -0.645 RESID 358 (K): CB 32.451 32.451 32.046 0.405 RESID 358 (K): H 8.030 8.030 8.373 -0.343 RESID 359 (S): N 114.984 114.984 112.977 2.007 RESID 359 (S): HA 4.404 4.404 4.533 -0.129 RESID 359 (S): C 174.525 174.525 175.052 -0.527 RESID 359 (S): CA 60.318 60.318 59.737 0.581 RESID 359 (S): CB 64.125 64.125 63.956 0.168 RESID 359 (S): H 7.677 7.677 7.697 -0.020 RESID 360 (T): N 112.795 112.795 116.446 -3.651 RESID 360 (T): HA 4.799 4.799 4.498 0.301 RESID 360 (T): C 175.953 175.953 173.611 2.342 RESID 360 (T): CA 60.587 60.587 62.514 -1.927 RESID 360 (T): CB 72.208 72.208 68.507 3.701 RESID 360 (T): H 7.314 7.314 7.734 -0.420 RESID 361 (F): N 121.665 121.665 122.676 -1.011 RESID 361 (F): HA 4.439 4.439 4.234 0.205 RESID 361 (F): C 176.895 176.895 176.390 0.505 RESID 361 (F): CA 60.533 60.533 60.368 0.165 RESID 361 (F): CB 38.977 38.977 39.321 -0.344 RESID 361 (F): H 8.885 8.885 8.136 0.749 RESID 362 (D): N 115.767 115.767 117.592 -1.825 RESID 362 (D): HA 4.477 4.477 4.554 -0.077 RESID 362 (D): C 177.384 177.384 176.634 0.750 RESID 362 (D): CA 52.796 52.796 54.694 -1.898 RESID 362 (D): CB 40.833 40.833 40.944 -0.111 RESID 362 (D): H 8.132 8.132 8.224 -0.092 RESID 363 (G): N 110.670 110.670 107.417 3.253 RESID 363 (G): C 173.237 173.237 172.914 0.323 RESID 363 (G): CA 46.605 46.605 45.413 1.192 RESID 363 (G): H 7.823 7.823 8.230 -0.407 RESID 364 (R): N 114.890 114.890 119.103 -4.213 RESID 364 (R): HA 5.625 5.625 4.187 1.438 RESID 364 (R): C 175.916 175.916 174.026 1.890 RESID 364 (R): CA 53.868 53.868 54.605 -0.737 RESID 364 (R): CB 34.307 34.307 31.195 3.112 RESID 364 (R): H 7.269 7.269 7.996 -0.727 RESID 365 (M): N 118.995 118.995 120.580 -1.585 RESID 365 (M): HA 5.059 5.059 4.604 0.455 RESID 365 (M): C 176.445 176.445 174.774 1.671 RESID 365 (M): CA 56.977 56.977 52.952 4.026 RESID 365 (M): CB 40.577 40.577 35.768 4.809 RESID 365 (M): H 8.714 8.714 7.705 1.009 RESID 366 (R): N 121.877 121.877 123.768 -1.891 RESID 366 (R): HA 4.769 4.769 4.577 0.192 RESID 366 (R): C 178.544 178.544 177.229 1.315 RESID 366 (R): CA 55.396 55.396 56.313 -0.917 RESID 366 (R): CB 31.672 31.672 30.995 0.677 RESID 366 (R): H 9.010 9.010 8.864 0.146 RESID 367 (L): N 123.889 123.889 125.215 -1.326 RESID 367 (L): HA 3.578 3.578 4.070 -0.492 RESID 367 (L): C 177.691 177.691 177.577 0.114 RESID 367 (L): CA 59.229 59.229 57.849 1.380 RESID 367 (L): CB 41.867 41.867 42.010 -0.143 RESID 367 (L): H 9.188 9.188 9.063 0.125 RESID 368 (N): N 112.003 112.003 117.645 -5.642 RESID 368 (N): HA 4.139 4.139 4.587 -0.448 RESID 368 (N): C 177.997 177.997 177.662 0.335 RESID 368 (N): CA 56.656 56.656 56.270 0.386 RESID 368 (N): CB 38.019 38.019 37.496 0.523 RESID 368 (N): H 8.495 8.495 8.583 -0.088 RESID 369 (E): N 118.127 118.127 121.050 -2.923 RESID 369 (E): HA 4.217 4.217 4.226 -0.009 RESID 369 (E): C 179.542 179.542 179.223 0.319 RESID 369 (E): CA 59.243 59.243 58.989 0.254 RESID 369 (E): CB 29.696 29.696 28.969 0.727 RESID 369 (E): H 7.138 7.138 8.076 -0.938 RESID 370 (I): N 124.298 124.298 120.666 3.632 RESID 370 (I): HA 3.856 3.856 3.736 0.120 RESID 370 (I): C 179.098 179.098 178.215 0.883 RESID 370 (I): CA 66.383 66.383 65.973 0.410 RESID 370 (I): CB 38.318 38.318 37.917 0.401 RESID 370 (I): H 7.828 7.828 8.550 -0.722 RESID 371 (Y): N 117.604 117.604 118.181 -0.577 RESID 371 (Y): HA 4.594 4.594 4.398 0.196 RESID 371 (Y): C 178.123 178.123 178.783 -0.660 RESID 371 (Y): CA 58.344 58.344 60.322 -1.978 RESID 371 (Y): CB 36.882 36.882 37.168 -0.286 RESID 371 (Y): H 7.977 7.977 7.421 0.556 RESID 372 (N): N 115.807 115.807 118.290 -2.483 RESID 372 (N): HA 4.621 4.621 4.624 -0.003 RESID 372 (N): C 177.792 177.792 177.683 0.109 RESID 372 (N): CA 56.306 56.306 57.366 -1.060 RESID 372 (N): CB 38.618 38.618 38.634 -0.016 RESID 372 (N): H 8.144 8.144 8.281 -0.137 RESID 373 (W): N 124.052 124.052 123.393 0.659 RESID 373 (W): HA 4.005 4.005 4.265 -0.260 RESID 373 (W): C 180.002 180.002 178.406 1.596 RESID 373 (W): CA 63.283 63.283 62.048 1.235 RESID 373 (W): CB 29.816 29.816 29.365 0.451 RESID 373 (W): H 8.656 8.656 8.491 0.165 RESID 374 (F): N 121.997 121.997 117.721 4.276 RESID 374 (F): HA 3.716 3.716 4.098 -0.382 RESID 374 (F): C 177.068 177.068 178.194 -1.126 RESID 374 (F): CA 62.874 62.874 62.498 0.376 RESID 374 (F): CB 40.175 40.175 38.615 1.560 RESID 374 (F): H 8.792 8.792 8.522 0.270 RESID 375 (A): N 116.174 116.174 121.512 -5.338 RESID 375 (A): HA 3.653 3.653 4.169 -0.516 RESID 375 (A): C 178.979 178.979 178.896 0.083 RESID 375 (A): CA 54.699 54.699 54.822 -0.123 RESID 375 (A): CB 19.338 19.338 18.774 0.564 RESID 375 (A): H 7.781 7.781 8.388 -0.607 RESID 376 (S): N 109.577 109.577 112.346 -2.769 RESID 376 (S): HA 4.247 4.247 4.160 0.087 RESID 376 (S): C 175.310 175.310 176.004 -0.694 RESID 376 (S): CA 60.568 60.568 61.985 -1.417 RESID 376 (S): CB 64.694 64.694 63.546 1.148 RESID 376 (S): H 7.909 7.909 8.163 -0.254 RESID 377 (N): N 114.898 114.898 118.013 -3.115 RESID 377 (N): HA 4.476 4.476 4.567 -0.091 RESID 377 (N): C 174.184 174.184 174.084 0.100 RESID 377 (N): CA 54.752 54.752 54.079 0.673 RESID 377 (N): CB 40.661 40.661 39.841 0.820 RESID 377 (N): H 7.405 7.405 8.121 -0.716 RESID 378 (V): N 121.731 121.731 120.600 1.131 RESID 378 (V): HA 4.640 4.640 4.537 0.103 RESID 378 (V): C 174.265 174.265 173.653 0.612 RESID 378 (V): CA 59.347 59.347 59.045 0.301 RESID 378 (V): CB 33.127 33.127 33.907 -0.780 RESID 378 (V): H 7.633 7.633 7.979 -0.346 RESID 379 (P): HA 4.154 4.154 4.193 -0.039 RESID 379 (P): C 177.422 177.422 178.008 -0.586 RESID 379 (P): CA 66.261 66.261 65.472 0.789 RESID 379 (P): CB 32.322 32.322 32.010 0.312 RESID 380 (Y): N 116.348 116.348 117.530 -1.182 RESID 380 (Y): HA 3.864 3.864 4.379 -0.515 RESID 380 (Y): C 177.491 177.491 177.614 -0.123 RESID 380 (Y): CA 62.069 62.069 60.792 1.277 RESID 380 (Y): CB 40.234 40.234 37.991 2.243 RESID 380 (Y): H 8.530 8.530 8.068 0.462 RESID 381 (F): N 115.378 115.378 117.148 -1.770 RESID 381 (F): HA 3.678 3.678 4.008 -0.330 RESID 381 (F): C 178.253 178.253 178.234 0.019 RESID 381 (F): CA 60.595 60.595 58.769 1.826 RESID 381 (F): CB 37.421 37.421 38.257 -0.836 RESID 381 (F): H 7.065 7.065 7.452 -0.387 RESID 382 (G): N 107.322 107.322 107.745 -0.423 RESID 382 (G): C 175.114 175.114 175.159 -0.045 RESID 382 (G): CA 47.972 47.972 46.853 1.119 RESID 382 (G): H 8.176 8.176 8.284 -0.108 RESID 383 (N): N 116.030 116.030 115.219 0.811 RESID 383 (N): HA 4.921 4.921 4.612 0.309 RESID 383 (N): C 175.370 175.370 175.402 -0.032 RESID 383 (N): CA 53.439 53.439 53.355 0.084 RESID 383 (N): CB 39.695 39.695 39.227 0.468 RESID 383 (N): H 7.458 7.458 7.507 -0.049 RESID 384 (R): N 123.074 123.074 121.257 1.817 RESID 384 (R): HA 4.751 4.751 4.781 -0.030 RESID 384 (R): C 176.031 176.031 175.598 0.433 RESID 384 (R): CA 55.074 55.074 55.695 -0.621 RESID 384 (R): CB 31.074 31.074 30.546 0.528 RESID 384 (R): H 7.876 7.876 7.838 0.038 RESID 385 (T): N 108.028 108.028 110.425 -2.397 RESID 385 (T): HA 4.590 4.590 4.637 -0.047 RESID 385 (T): C 176.794 176.794 174.682 2.112 RESID 385 (T): CA 62.846 62.846 61.045 1.801 RESID 385 (T): CB 70.771 70.771 69.266 1.505 RESID 385 (T): H 7.778 7.778 8.061 -0.283 RESID 386 (S): N 119.570 119.570 116.175 3.395 RESID 386 (S): C 175.890 175.890 175.770 0.120 RESID 386 (S): CA 58.671 58.671 56.578 2.093 RESID 386 (S): CB 64.604 64.604 64.842 -0.238 RESID 386 (S): H 8.386 8.386 7.699 0.687 RESID 387 (Q): HA 3.872 3.872 3.928 -0.056 RESID 387 (Q): C 178.290 178.290 177.919 0.371 RESID 387 (Q): CA 60.266 60.266 59.653 0.613 RESID 387 (Q): CB 28.349 28.349 28.761 -0.412 RESID 388 (E): N 116.821 116.821 117.770 -0.949 RESID 388 (E): HA 4.118 4.118 4.202 -0.084 RESID 388 (E): C 179.055 179.055 178.797 0.258 RESID 388 (E): CA 59.576 59.576 58.257 1.319 RESID 388 (E): CB 29.802 29.802 29.259 0.543 RESID 388 (E): H 8.851 8.851 8.694 0.157 RESID 389 (Q): N 116.070 116.070 118.290 -2.220 RESID 389 (Q): HA 4.336 4.336 4.224 0.112 RESID 389 (Q): C 177.801 177.801 177.693 0.108 RESID 389 (Q): CA 57.647 57.647 58.037 -0.390 RESID 389 (Q): CB 29.677 29.677 28.686 0.991 RESID 389 (Q): H 7.634 7.634 8.402 -0.768 RESID 390 (S): N 113.349 113.349 113.266 0.083 RESID 390 (S): HA 4.217 4.217 4.759 -0.542 RESID 390 (S): C 174.713 174.713 174.751 -0.038 RESID 390 (S): CA 59.242 59.242 59.147 0.095 RESID 390 (S): CB 65.382 65.382 63.748 1.634 RESID 390 (S): H 8.232 8.232 8.184 0.048 RESID 391 (A): N 124.819 124.819 124.198 0.621 RESID 391 (A): HA 3.716 3.716 3.783 -0.067 RESID 391 (A): C 180.395 180.395 179.327 1.068 RESID 391 (A): CA 55.690 55.690 54.930 0.760 RESID 391 (A): CB 18.320 18.320 17.997 0.323 RESID 391 (A): H 7.064 7.064 7.406 -0.342 RESID 392 (G): N 104.842 104.842 106.043 -1.201 RESID 392 (G): C 176.871 176.871 175.715 1.156 RESID 392 (G): CA 47.597 47.597 46.765 0.832 RESID 392 (G): H 8.290 8.290 8.024 0.266 RESID 393 (W): N 122.918 122.918 119.994 2.924 RESID 393 (W): HA 4.754 4.754 4.712 0.042 RESID 393 (W): C 179.303 179.303 177.851 1.452 RESID 393 (W): CA 59.469 59.469 57.166 2.303 RESID 393 (W): CB 30.214 30.214 28.397 1.817 RESID 393 (W): H 8.078 8.078 7.395 0.683 RESID 394 (K): N 123.722 123.722 120.435 3.287 RESID 394 (K): HA 3.394 3.394 3.356 0.038 RESID 394 (K): C 179.354 179.354 178.873 0.481 RESID 394 (K): CA 60.863 60.863 60.005 0.858 RESID 394 (K): CB 31.732 31.732 31.217 0.515 RESID 394 (K): H 7.719 7.719 7.301 0.418 RESID 395 (N): N 118.036 118.036 117.721 0.315 RESID 395 (N): HA 4.255 4.255 4.425 -0.170 RESID 395 (N): C 178.194 178.194 177.506 0.688 RESID 395 (N): CA 56.763 56.763 55.987 0.776 RESID 395 (N): CB 38.798 38.798 38.072 0.726 RESID 395 (N): H 7.679 7.679 7.903 -0.224 RESID 396 (S): N 117.816 117.816 116.057 1.759 RESID 396 (S): HA 4.119 4.119 4.194 -0.075 RESID 396 (S): C 177.682 177.682 176.414 1.268 RESID 396 (S): CA 63.167 63.167 62.247 0.920 RESID 396 (S): CB 62.449 62.449 63.161 -0.712 RESID 396 (S): H 8.228 8.228 7.590 0.638 RESID 397 (I): N 125.811 125.811 122.791 3.020 RESID 397 (I): HA 3.253 3.253 3.873 -0.620 RESID 397 (I): C 176.616 176.616 177.736 -1.120 RESID 397 (I): CA 67.027 67.027 65.275 1.752 RESID 397 (I): CB 38.318 38.318 37.844 0.474 RESID 397 (I): H 8.036 8.036 7.844 0.192 RESID 398 (R): N 118.284 118.284 118.096 0.188 RESID 398 (R): HA 3.642 3.642 3.924 -0.282 RESID 398 (R): C 179.268 179.268 178.608 0.660 RESID 398 (R): CA 60.890 60.890 57.947 2.943 RESID 398 (R): CB 30.236 30.236 29.079 1.157 RESID 398 (R): H 7.799 7.799 8.113 -0.314 RESID 399 (H): N 118.053 118.053 119.285 -1.232 RESID 399 (H): HA 4.320 4.320 4.187 0.133 RESID 399 (H): C 177.716 177.716 177.260 0.456 RESID 399 (H): CA 59.335 59.335 59.304 0.031 RESID 399 (H): CB 30.475 30.475 29.861 0.614 RESID 399 (H): H 8.589 8.589 7.976 0.613 RESID 400 (N): N 117.586 117.586 117.042 0.544 RESID 400 (N): HA 4.237 4.237 4.549 -0.312 RESID 400 (N): C 177.187 177.187 177.793 -0.606 RESID 400 (N): CA 57.995 57.995 56.047 1.948 RESID 400 (N): CB 40.893 40.893 38.892 2.001 RESID 400 (N): H 7.942 7.942 7.738 0.204 RESID 401 (L): N 119.911 119.911 120.436 -0.525 RESID 401 (L): HA 3.774 3.774 3.837 -0.063 RESID 401 (L): C 176.779 176.779 177.802 -1.023 RESID 401 (L): CA 57.728 57.728 57.696 0.032 RESID 401 (L): CB 40.896 40.896 41.461 -0.565 RESID 401 (L): H 7.932 7.932 7.834 0.098 RESID 402 (S): N 109.619 109.619 110.343 -0.724 RESID 402 (S): HA 4.464 4.464 4.227 0.237 RESID 402 (S): C 175.363 175.363 174.593 0.770 RESID 402 (S): CA 60.319 60.319 57.908 2.411 RESID 402 (S): CB 64.724 64.724 62.956 1.768 RESID 402 (S): H 7.136 7.136 7.427 -0.291 RESID 403 (L): N 121.043 121.043 120.973 0.070 RESID 403 (L): HA 4.285 4.285 4.035 0.250 RESID 403 (L): C 177.566 177.566 177.091 0.475 RESID 403 (L): CA 56.110 56.110 56.319 -0.209 RESID 403 (L): CB 43.809 43.809 42.546 1.263 RESID 403 (L): H 7.454 7.454 7.293 0.161 RESID 404 (H): HA 4.762 4.762 4.746 0.016 RESID 404 (H): CB 30.214 30.214 33.274 -3.060 RESID 405 (S): HA 4.437 4.437 4.582 -0.145 RESID 405 (S): C 174.325 174.325 174.630 -0.305 RESID 405 (S): CA 59.944 59.944 59.023 0.921 RESID 405 (S): CB 63.285 63.285 62.854 0.431 RESID 406 (R): N 119.643 119.643 117.108 2.535 RESID 406 (R): HA 3.985 3.985 4.455 -0.470 RESID 406 (R): C 175.091 175.091 175.248 -0.157 RESID 406 (R): CA 57.995 57.995 56.380 1.615 RESID 406 (R): CB 31.313 31.313 30.281 1.032 RESID 406 (R): H 7.695 7.695 8.075 -0.380 RESID 407 (F): N 117.424 117.424 122.480 -5.056 RESID 407 (F): HA 5.638 5.638 4.878 0.760 RESID 407 (F): C 174.790 174.790 174.017 0.773 RESID 407 (F): CA 55.663 55.663 57.144 -1.481 RESID 407 (F): CB 42.091 42.091 41.902 0.189 RESID 407 (F): H 8.113 8.113 7.439 0.674 RESID 408 (M): N 120.470 120.470 127.130 -6.660 RESID 408 (M): HA 4.962 4.962 4.628 0.334 RESID 408 (M): CA 54.491 54.491 53.631 0.860 RESID 408 (M): CB 37.012 37.012 36.309 0.703 RESID 408 (M): H 9.525 9.525 8.880 0.645 RESID 409 (R): N 124.783 124.783 124.973 -0.190 RESID 409 (R): HA 4.233 4.233 4.266 -0.033 RESID 409 (R): CA 54.491 54.491 55.778 -1.287 RESID 409 (R): CB 31.509 31.509 31.587 -0.078 RESID 409 (R): H 8.207 8.207 8.458 -0.251 RESID 410 (I): N 125.761 125.761 125.410 0.351 RESID 410 (I): HA 4.219 4.219 4.252 -0.033 RESID 410 (I): CA 59.994 59.994 60.163 -0.169 RESID 410 (I): CB 39.601 39.601 40.555 -0.954 RESID 410 (I): H 8.898 8.898 7.897 1.001 RESID 411 (Q): N 124.638 124.638 124.573 0.065 RESID 411 (Q): HA 4.492 4.492 4.107 0.385 RESID 411 (Q): C 175.363 175.363 174.623 0.740 RESID 411 (Q): CA 55.662 55.662 56.438 -0.776 RESID 411 (Q): CB 30.834 30.834 29.177 1.657 RESID 411 (Q): H 8.484 8.484 8.585 -0.101 RESID 412 (N): N 121.426 121.426 122.382 -0.956 RESID 412 (N): HA 4.715 4.715 4.012 0.703 RESID 412 (N): C 175.040 175.040 173.915 1.125 RESID 412 (N): CA 53.359 53.359 51.100 2.259 RESID 412 (N): CB 39.636 39.636 39.277 0.359 RESID 412 (N): H 8.490 8.490 8.231 0.259 RESID 413 (E): N 121.627 121.627 120.394 1.233 RESID 413 (E): HA 4.312 4.312 4.252 0.060 RESID 413 (E): C 176.948 176.948 176.400 0.548 RESID 413 (E): CA 57.164 57.164 56.173 0.991 RESID 413 (E): CB 30.355 30.355 29.034 1.321 RESID 413 (E): H 8.599 8.599 8.099 0.500 RESID 414 (G): N 109.886 109.886 112.980 -3.094 RESID 414 (G): C 174.022 174.022 172.503 1.519 RESID 414 (G): CA 45.346 45.346 44.703 0.643 RESID 414 (G): H 8.361 8.361 7.824 0.537 RESID 415 (A): N 123.964 123.964 122.780 1.184 RESID 415 (A): HA 4.305 4.305 4.655 -0.350 RESID 415 (A): C 178.680 178.680 177.170 1.510 RESID 415 (A): CA 53.090 53.090 51.681 1.409 RESID 415 (A): CB 19.278 19.278 20.867 -1.589 RESID 415 (A): H 8.303 8.303 8.274 0.029 RESID 416 (G): N 108.791 108.791 113.138 -4.347 RESID 416 (G): C 174.696 174.696 174.384 0.312 RESID 416 (G): CA 45.989 45.989 46.418 -0.429 RESID 416 (G): H 8.490 8.490 8.658 -0.168 RESID 417 (K): N 119.953 119.953 124.340 -4.387 RESID 417 (K): HA 4.348 4.348 4.277 0.071 RESID 417 (K): C 176.718 176.718 176.489 0.229 RESID 417 (K): CA 56.258 56.258 55.998 0.260 RESID 417 (K): CB 33.049 33.049 33.043 0.006 RESID 417 (K): H 8.068 8.068 7.996 0.072 RESID 418 (S): N 116.367 116.367 118.846 -2.479 RESID 418 (S): HA 4.470 4.470 4.174 0.296 RESID 418 (S): C 173.638 173.638 173.985 -0.347 RESID 418 (S): CA 58.544 58.544 58.911 -0.367 RESID 418 (S): CB 64.604 64.604 62.495 2.109 RESID 418 (S): H 8.139 8.139 9.055 -0.916 RESID 419 (S): N 116.861 116.861 114.664 2.197 RESID 419 (S): HA 4.698 4.698 4.369 0.329 RESID 419 (S): C 174.344 174.344 173.443 0.901 RESID 419 (S): CA 58.456 58.456 58.558 -0.102 RESID 419 (S): CB 65.442 65.442 64.348 1.094 RESID 419 (S): H 8.096 8.096 7.353 0.743 RESID 420 (W): N 121.956 121.956 117.866 4.090 RESID 420 (W): HA 4.731 4.731 5.390 -0.659 RESID 420 (W): C 175.034 175.034 174.380 0.654 RESID 420 (W): CA 57.007 57.007 56.086 0.921 RESID 420 (W): CB 32.803 32.803 32.479 0.324 RESID 420 (W): H 8.526 8.526 7.994 0.532 RESID 421 (W): HA 5.300 5.300 5.173 0.127 RESID 421 (W): CA 57.081 57.081 55.949 1.132 RESID 421 (W): CB 31.509 31.509 32.432 -0.923 RESID 422 (V): N 112.446 112.446 114.638 -2.192 RESID 422 (V): HA 5.206 5.206 4.233 0.973 RESID 422 (V): C 176.095 176.095 174.423 1.672 RESID 422 (V): CA 59.302 59.302 58.863 0.439 RESID 422 (V): CB 37.335 37.335 35.181 2.154 RESID 422 (V): H 8.947 8.947 9.059 -0.112 RESID 423 (I): N 121.997 121.997 121.044 0.953 RESID 423 (I): HA 4.552 4.552 4.531 0.021 RESID 423 (I): C 175.733 175.733 176.211 -0.478 RESID 423 (I): CA 61.023 61.023 60.887 0.136 RESID 423 (I): CB 38.977 38.977 38.772 0.205 RESID 423 (I): H 8.792 8.792 8.081 0.711 RESID 424 (N): N 126.653 126.653 127.708 -1.055 RESID 424 (N): HA 4.761 4.761 4.857 -0.096 RESID 424 (N): C 174.915 174.915 175.121 -0.206 RESID 424 (N): CA 50.931 50.931 51.171 -0.240 RESID 424 (N): CB 39.277 39.277 38.963 0.314 RESID 424 (N): H 8.744 8.744 8.442 0.302 RESID 425 (P): HA 4.363 4.363 4.296 0.067 RESID 425 (P): C 176.912 176.912 177.902 -0.990 RESID 425 (P): CA 64.066 64.066 65.476 -1.410 RESID 425 (P): CB 32.750 32.750 31.884 0.867 RESID 426 (D): N 118.148 118.148 118.156 -0.008 RESID 426 (D): HA 4.623 4.623 4.574 0.049 RESID 426 (D): C 175.814 175.814 176.458 -0.644 RESID 426 (D): CA 54.511 54.511 55.155 -0.644 RESID 426 (D): CB 41.552 41.552 41.047 0.504 RESID 426 (D): H 7.864 7.864 8.131 -0.267 RESID 427 (A): N 123.416 123.416 121.039 2.377 RESID 427 (A): HA 4.239 4.239 4.588 -0.349 RESID 427 (A): C 177.400 177.400 176.235 1.165 RESID 427 (A): CA 52.581 52.581 51.471 1.109 RESID 427 (A): CB 19.398 19.398 19.604 -0.206 RESID 427 (A): H 7.550 7.550 7.531 0.019 RESID 428 (K): N 121.997 121.997 121.128 0.869 RESID 428 (K): HA 4.580 4.580 4.442 0.138 RESID 428 (K): C 174.607 174.607 176.230 -1.623 RESID 428 (K): CA 54.491 54.491 54.803 -0.312 RESID 428 (K): CB 32.803 32.803 31.079 1.724 RESID 428 (K): H 8.124 8.124 7.405 0.719 RESID 429 (P): HA 4.426 4.426 4.334 0.092 RESID 429 (P): C 177.695 177.695 176.872 0.823 RESID 429 (P): CA 63.719 63.719 64.153 -0.434 RESID 429 (P): CB 32.391 32.391 32.011 0.380 RESID 430 (G): N 109.390 109.390 105.892 3.498 RESID 430 (G): C 174.142 174.142 173.099 1.043 RESID 430 (G): CA 45.426 45.426 44.673 0.753 RESID 430 (G): H 8.477 8.477 7.990 0.487 RESID 431 (R): N 120.364 120.364 121.748 -1.384 RESID 431 (R): HA 4.343 4.343 4.360 -0.017 RESID 431 (R): C 176.022 176.022 175.226 0.796 RESID 431 (R): CA 56.065 56.065 55.760 0.305 RESID 431 (R): CB 31.193 31.193 29.402 1.791 RESID 431 (R): H 8.153 8.153 8.547 -0.394 RESID 432 (N): N 121.167 121.167 122.652 -1.485 RESID 432 (N): HA 4.976 4.976 5.057 -0.081 RESID 432 (N): CA 51.578 51.578 50.042 1.536 RESID 432 (N): CB 39.277 39.277 38.139 1.138 RESID 432 (N): H 8.574 8.574 8.015 0.559 RESID 433 (P): HA 4.426 4.426 4.424 0.002 RESID 433 (P): C 177.031 177.031 176.348 0.683 RESID 433 (P): CA 63.692 63.692 62.633 1.059 RESID 433 (P): CB 32.391 32.391 32.764 -0.374 RESID 434 (R): N 120.613 120.613 121.720 -1.107 RESID 434 (R): HA 4.339 4.339 4.359 -0.020 RESID 434 (R): C 176.513 176.513 176.204 0.309 RESID 434 (R): CA 56.562 56.562 55.807 0.755 RESID 434 (R): CB 30.954 30.954 30.567 0.387 RESID 434 (R): H 8.327 8.327 8.446 -0.119 RESID 435 (R): N 122.190 122.190 127.245 -5.055 RESID 435 (R): HA 4.344 4.344 4.344 0.000 RESID 435 (R): C 176.266 176.266 175.127 1.139 RESID 435 (R): CA 56.351 56.351 55.611 0.740 RESID 435 (R): CB 31.119 31.119 29.462 1.657 RESID 435 (R): H 8.243 8.243 8.678 -0.435 RESID 436 (Q): N 122.119 122.119 124.854 -2.735 RESID 436 (Q): HA 4.342 4.342 4.559 -0.217 RESID 436 (Q): C 176.022 176.022 174.100 1.922 RESID 436 (Q): CA 56.039 56.039 56.165 -0.126 RESID 436 (Q): CB 29.816 29.816 29.958 -0.142 RESID 436 (Q): H 8.431 8.431 7.951 0.480 RESID 437 (R): N 122.860 122.860 122.694 0.166 RESID 437 (R): HA 4.338 4.338 4.643 -0.305 RESID 437 (R): C 176.402 176.402 175.843 0.559 RESID 437 (R): CA 56.629 56.629 55.684 0.945 RESID 437 (R): CB 31.074 31.074 31.237 -0.163 RESID 437 (R): H 8.480 8.480 8.589 -0.109 RESID 438 (S): N 117.240 117.240 113.895 3.345 RESID 438 (S): HA 4.467 4.467 4.493 -0.026 RESID 438 (S): C 174.389 174.389 174.988 -0.599 RESID 438 (S): CA 58.522 58.522 57.450 1.072 RESID 438 (S): CB 64.364 64.364 64.718 -0.354 RESID 438 (S): H 8.390 8.390 7.469 0.921 RESID 439 (A): N 126.108 126.108 120.339 5.769 RESID 439 (A): HA 4.399 4.399 3.950 0.449 RESID 439 (A): C 177.887 177.887 176.865 1.022 RESID 439 (A): CA 52.984 52.984 53.331 -0.347 RESID 439 (A): CB 19.757 19.757 17.349 2.408 RESID 439 (A): H 8.446 8.446 8.612 -0.166 RESID 440 (T): N 112.958 112.958 111.452 1.506 RESID 440 (T): HA 4.339 4.339 4.351 -0.012 RESID 440 (T): C 174.432 174.432 174.524 -0.092 RESID 440 (T): CA 61.989 61.989 60.829 1.160 RESID 440 (T): CB 70.292 70.292 70.245 0.047 RESID 440 (T): H 8.090 8.090 7.583 0.507 RESID 441 (L): N 124.863 124.863 122.779 2.084 RESID 441 (L): HA 4.397 4.397 4.363 0.034 RESID 441 (L): C 176.342 176.342 176.103 0.239 RESID 441 (L): CA 55.503 55.503 55.599 -0.097 RESID 441 (L): CB 42.630 42.630 41.809 0.820 RESID 441 (L): H 8.232 8.232 8.267 -0.035 N HA C CA CB H RESID 344 (W): 5.301 -0.030 -1.147 -0.671 -1.289 1.950 RESID 345 (G): 4.166 ----- -0.489 -1.046 ----- -0.045 RESID 346 (A): -1.435 -0.516 1.496 0.984 0.265 0.068 RESID 347 (E): -0.948 0.001 0.090 1.612 0.814 0.256 RESID 348 (S): 1.357 -0.331 0.011 -0.448 1.485 0.500 RESID 349 (Y): -5.185 -0.587 0.972 1.460 1.892 -0.516 RESID 350 (S): -2.407 -0.381 0.592 0.576 0.277 -0.484 RESID 351 (D): 0.311 -0.088 1.470 -0.218 0.171 -0.227 RESID 352 (L): 1.650 -0.027 -1.187 0.540 1.731 0.096 RESID 353 (I): -0.235 -0.204 -0.136 0.641 0.504 -0.296 RESID 354 (A): -2.538 0.017 -0.203 0.598 -0.113 -0.060 RESID 355 (K): 0.346 -0.299 -0.225 1.450 0.786 0.247 RESID 356 (A): 0.583 -1.307 1.815 0.281 -0.261 0.507 RESID 357 (L): 0.334 -0.018 0.386 0.809 0.469 -0.168 RESID 358 (K): 0.102 -0.060 -1.050 -0.645 0.405 -0.343 RESID 359 (S): 2.007 -0.129 -0.527 0.581 0.168 -0.020 RESID 360 (T): -3.651 0.301 2.342 -1.927 3.701 -0.420 RESID 361 (F): -1.011 0.205 0.505 0.165 -0.344 0.749 RESID 362 (D): -1.825 -0.077 0.750 -1.898 -0.111 -0.092 RESID 363 (G): 3.253 ----- 0.323 1.192 ----- -0.407 RESID 364 (R): -4.213 1.438 1.890 -0.737 3.112 -0.727 RESID 365 (M): -1.585 0.455 1.671 4.026 4.809 1.009 RESID 366 (R): -1.891 0.192 1.315 -0.917 0.677 0.146 RESID 367 (L): -1.326 -0.492 0.114 1.380 -0.143 0.125 RESID 368 (N): -5.642 -0.448 0.335 0.386 0.523 -0.088 RESID 369 (E): -2.923 -0.009 0.319 0.254 0.727 -0.938 RESID 370 (I): 3.632 0.120 0.883 0.410 0.401 -0.722 RESID 371 (Y): -0.577 0.196 -0.660 -1.978 -0.286 0.556 RESID 372 (N): -2.483 -0.003 0.109 -1.060 -0.016 -0.137 RESID 373 (W): 0.659 -0.260 1.596 1.235 0.451 0.165 RESID 374 (F): 4.276 -0.382 -1.126 0.376 1.560 0.270 RESID 375 (A): -5.338 -0.516 0.083 -0.123 0.564 -0.607 RESID 376 (S): -2.769 0.087 -0.694 -1.417 1.148 -0.254 RESID 377 (N): -3.115 -0.091 0.100 0.673 0.820 -0.716 RESID 378 (V): 1.131 0.103 0.612 0.301 -0.780 -0.346 RESID 379 (P): ----- -0.039 -0.586 0.789 0.312 ----- RESID 380 (Y): -1.182 -0.515 -0.123 1.277 2.243 0.462 RESID 381 (F): -1.770 -0.330 0.019 1.826 -0.836 -0.387 RESID 382 (G): -0.423 ----- -0.045 1.119 ----- -0.108 RESID 383 (N): 0.811 0.309 -0.032 0.084 0.468 -0.049 RESID 384 (R): 1.817 -0.030 0.433 -0.621 0.528 0.038 RESID 385 (T): -2.397 -0.047 2.112 1.801 1.505 -0.283 RESID 386 (S): 3.395 ----- 0.120 2.093 -0.238 0.687 RESID 387 (Q): ----- -0.056 0.371 0.613 -0.412 ----- RESID 388 (E): -0.949 -0.084 0.258 1.319 0.543 0.157 RESID 389 (Q): -2.220 0.112 0.108 -0.390 0.991 -0.768 RESID 390 (S): 0.083 -0.542 -0.038 0.095 1.634 0.048 RESID 391 (A): 0.621 -0.067 1.068 0.760 0.323 -0.342 RESID 392 (G): -1.201 ----- 1.156 0.832 ----- 0.266 RESID 393 (W): 2.924 0.042 1.452 2.303 1.817 0.683 RESID 394 (K): 3.287 0.038 0.481 0.858 0.515 0.418 RESID 395 (N): 0.315 -0.170 0.688 0.776 0.726 -0.224 RESID 396 (S): 1.759 -0.075 1.268 0.920 -0.712 0.638 RESID 397 (I): 3.020 -0.620 -1.120 1.752 0.474 0.192 RESID 398 (R): 0.188 -0.282 0.660 2.943 1.157 -0.314 RESID 399 (H): -1.232 0.133 0.456 0.031 0.614 0.613 RESID 400 (N): 0.544 -0.312 -0.606 1.948 2.001 0.204 RESID 401 (L): -0.525 -0.063 -1.023 0.032 -0.565 0.098 RESID 402 (S): -0.724 0.237 0.770 2.411 1.768 -0.291 RESID 403 (L): 0.070 0.250 0.475 -0.209 1.263 0.161 RESID 404 (H): ----- 0.016 ----- ----- -3.060 ----- RESID 405 (S): ----- -0.145 -0.305 0.921 0.431 ----- RESID 406 (R): 2.535 -0.470 -0.157 1.615 1.032 -0.380 RESID 407 (F): -5.056 0.760 0.773 -1.481 0.189 0.674 RESID 408 (M): -6.660 0.334 ----- 0.860 0.703 0.645 RESID 409 (R): -0.190 -0.033 ----- -1.287 -0.078 -0.251 RESID 410 (I): 0.351 -0.033 ----- -0.169 -0.954 1.001 RESID 411 (Q): 0.065 0.385 0.740 -0.776 1.657 -0.101 RESID 412 (N): -0.956 0.703 1.125 2.259 0.359 0.259 RESID 413 (E): 1.233 0.060 0.548 0.991 1.321 0.500 RESID 414 (G): -3.094 ----- 1.519 0.643 ----- 0.537 RESID 415 (A): 1.184 -0.350 1.510 1.409 -1.589 0.029 RESID 416 (G): -4.347 ----- 0.312 -0.429 ----- -0.168 RESID 417 (K): -4.387 0.071 0.229 0.260 0.006 0.072 RESID 418 (S): -2.479 0.296 -0.347 -0.367 2.109 -0.916 RESID 419 (S): 2.197 0.329 0.901 -0.102 1.094 0.743 RESID 420 (W): 4.090 -0.659 0.654 0.921 0.324 0.532 RESID 421 (W): ----- 0.127 ----- 1.132 -0.923 ----- RESID 422 (V): -2.192 0.973 1.672 0.439 2.154 -0.112 RESID 423 (I): 0.953 0.021 -0.478 0.136 0.205 0.711 RESID 424 (N): -1.055 -0.096 -0.206 -0.240 0.314 0.302 RESID 425 (P): ----- 0.067 -0.990 -1.410 0.867 ----- RESID 426 (D): -0.008 0.049 -0.644 -0.644 0.504 -0.267 RESID 427 (A): 2.377 -0.349 1.165 1.109 -0.206 0.019 RESID 428 (K): 0.869 0.138 -1.623 -0.312 1.724 0.719 RESID 429 (P): ----- 0.092 0.823 -0.434 0.380 ----- RESID 430 (G): 3.498 ----- 1.043 0.753 ----- 0.487 RESID 431 (R): -1.384 -0.017 0.796 0.305 1.791 -0.394 RESID 432 (N): -1.485 -0.081 ----- 1.536 1.138 0.559 RESID 433 (P): ----- 0.002 0.683 1.059 -0.374 ----- RESID 434 (R): -1.107 -0.020 0.309 0.755 0.387 -0.119 RESID 435 (R): -5.055 0.000 1.139 0.740 1.657 -0.435 RESID 436 (Q): -2.735 -0.217 1.922 -0.126 -0.142 0.480 RESID 437 (R): 0.166 -0.305 0.559 0.945 -0.163 -0.109 RESID 438 (S): 3.345 -0.026 -0.599 1.072 -0.354 0.921 RESID 439 (A): 5.769 0.449 1.022 -0.347 2.408 -0.166 RESID 440 (T): 1.506 -0.012 -0.092 1.160 0.047 0.507 RESID 441 (L): 2.084 0.034 0.239 -0.097 0.820 -0.035 DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 90 Average Difference: 0.286 +/- 2.614 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 91 Average Difference: 0.035 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 93 Average Difference: -0.354 +/- 0.872 ppm DATA CS_STAT_INFO CA RMS: 1.155 ppm Count: 98 Average Difference: -0.465 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.251 ppm Count: 92 Average Difference: -0.614 +/- 1.096 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 90 Average Difference: -0.080 +/- 0.491 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 4.097 -0.056 RESID 343 (P): C 174.172 174.172 175.728 -1.556 RESID 343 (P): CA 65.174 65.174 64.150 1.024 RESID 343 (P): CB 32.480 32.480 31.996 0.484 RESID 344 (W): N 122.425 122.425 118.224 4.201 RESID 344 (W): HA 4.372 4.372 4.520 -0.148 RESID 344 (W): C 174.887 174.887 175.623 -0.736 RESID 344 (W): CA 56.991 56.991 56.727 0.265 RESID 344 (W): CB 28.513 28.513 30.057 -1.544 RESID 344 (W): H 9.033 9.033 7.033 2.000 RESID 345 (G): N 111.841 111.841 107.583 4.258 RESID 345 (G): C 172.529 172.529 172.992 -0.463 RESID 345 (G): CA 44.033 44.033 44.882 -0.849 RESID 345 (G): H 6.908 6.908 7.231 -0.323 RESID 346 (A): N 121.121 121.121 121.958 -0.837 RESID 346 (A): HA 4.039 4.039 4.566 -0.527 RESID 346 (A): C 179.149 179.149 177.852 1.297 RESID 346 (A): CA 53.734 53.734 52.994 0.740 RESID 346 (A): CB 19.817 19.817 19.503 0.314 RESID 346 (A): H 8.381 8.381 8.371 0.010 RESID 347 (E): N 117.999 117.999 119.178 -1.179 RESID 347 (E): HA 4.317 4.317 4.341 -0.024 RESID 347 (E): C 176.616 176.616 177.131 -0.515 RESID 347 (E): CA 58.317 58.317 56.935 1.382 RESID 347 (E): CB 31.133 31.133 29.954 1.179 RESID 347 (E): H 8.740 8.740 8.648 0.092 RESID 348 (S): N 118.274 118.274 117.030 1.244 RESID 348 (S): HA 4.779 4.779 5.165 -0.386 RESID 348 (S): C 175.933 175.933 176.215 -0.282 RESID 348 (S): CA 57.600 57.600 57.849 -0.249 RESID 348 (S): CB 66.145 66.145 64.644 1.501 RESID 348 (S): H 9.103 9.103 8.560 0.543 RESID 349 (Y): N 118.026 118.026 123.791 -5.765 RESID 349 (Y): HA 4.141 4.141 4.566 -0.425 RESID 349 (Y): C 179.191 179.191 177.892 1.299 RESID 349 (Y): CA 65.365 65.365 63.802 1.563 RESID 349 (Y): CB 40.294 40.294 37.967 2.327 RESID 349 (Y): H 9.172 9.172 9.754 -0.582 RESID 350 (S): N 112.002 112.002 114.562 -2.560 RESID 350 (S): HA 3.925 3.925 4.371 -0.446 RESID 350 (S): C 177.172 177.172 176.689 0.483 RESID 350 (S): CA 63.141 63.141 62.159 0.982 RESID 350 (S): CB 62.908 62.908 62.583 0.325 RESID 350 (S): H 8.542 8.542 8.838 -0.296 RESID 351 (D): N 122.398 122.398 122.567 -0.169 RESID 351 (D): HA 4.390 4.390 4.489 -0.099 RESID 351 (D): C 179.798 179.798 178.483 1.315 RESID 351 (D): CA 57.647 57.647 57.347 0.300 RESID 351 (D): CB 40.893 40.893 40.578 0.315 RESID 351 (D): H 8.115 8.115 8.355 -0.240 RESID 352 (L): N 121.671 121.671 120.340 1.331 RESID 352 (L): HA 3.855 3.855 3.814 0.041 RESID 352 (L): C 177.708 177.708 178.756 -1.048 RESID 352 (L): CA 57.995 57.995 57.524 0.471 RESID 352 (L): CB 43.408 43.408 41.701 1.707 RESID 352 (L): H 8.079 8.079 8.249 -0.170 RESID 353 (I): N 119.449 119.449 120.113 -0.664 RESID 353 (I): HA 3.314 3.314 3.534 -0.220 RESID 353 (I): C 177.400 177.400 177.536 -0.136 RESID 353 (I): CA 66.196 66.196 65.727 0.469 RESID 353 (I): CB 38.139 38.139 37.598 0.541 RESID 353 (I): H 8.636 8.636 8.935 -0.299 RESID 354 (A): N 119.386 119.386 121.461 -2.075 RESID 354 (A): HA 4.019 4.019 4.057 -0.038 RESID 354 (A): C 179.081 179.081 179.068 0.013 RESID 354 (A): CA 56.039 56.039 55.270 0.769 RESID 354 (A): CB 17.961 17.961 17.999 -0.038 RESID 354 (A): H 8.071 8.071 8.170 -0.099 RESID 355 (K): N 118.475 118.475 119.373 -0.898 RESID 355 (K): HA 3.622 3.622 3.794 -0.172 RESID 355 (K): C 178.484 178.484 177.966 0.518 RESID 355 (K): CA 60.220 60.220 59.337 0.883 RESID 355 (K): CB 33.049 33.049 32.223 0.826 RESID 355 (K): H 7.467 7.467 7.599 -0.132 RESID 356 (A): N 123.300 123.300 122.263 1.037 RESID 356 (A): HA 1.794 1.794 2.450 -0.656 RESID 356 (A): C 181.060 181.060 180.101 0.959 RESID 356 (A): CA 54.431 54.431 53.796 0.635 RESID 356 (A): CB 17.520 17.520 17.441 0.079 RESID 356 (A): H 7.394 7.394 7.470 -0.076 RESID 357 (L): N 119.048 119.048 119.418 -0.370 RESID 357 (L): HA 3.763 3.763 3.772 -0.009 RESID 357 (L): C 179.849 179.849 179.014 0.835 RESID 357 (L): CA 58.933 58.933 57.834 1.099 RESID 357 (L): CB 41.432 41.432 40.659 0.773 RESID 357 (L): H 8.157 8.157 8.259 -0.102 RESID 358 (K): N 117.047 117.047 119.409 -2.362 RESID 358 (K): HA 4.202 4.202 4.035 0.167 RESID 358 (K): C 177.102 177.102 179.023 -1.921 RESID 358 (K): CA 57.995 57.995 59.349 -1.354 RESID 358 (K): CB 32.451 32.451 31.997 0.454 RESID 358 (K): H 8.030 8.030 8.358 -0.328 RESID 359 (S): N 114.984 114.984 113.359 1.625 RESID 359 (S): HA 4.404 4.404 4.381 0.023 RESID 359 (S): C 174.525 174.525 174.386 0.139 RESID 359 (S): CA 60.318 60.318 60.425 -0.107 RESID 359 (S): CB 64.125 64.125 63.843 0.282 RESID 359 (S): H 7.677 7.677 7.552 0.125 RESID 360 (T): N 112.795 112.795 112.965 -0.170 RESID 360 (T): HA 4.799 4.799 4.493 0.306 RESID 360 (T): C 175.953 175.953 173.840 2.113 RESID 360 (T): CA 60.587 60.587 61.593 -1.006 RESID 360 (T): CB 72.208 72.208 68.437 3.771 RESID 360 (T): H 7.314 7.314 7.834 -0.520 RESID 361 (F): N 121.665 121.665 122.809 -1.144 RESID 361 (F): HA 4.439 4.439 4.322 0.117 RESID 361 (F): C 176.895 176.895 175.336 1.559 RESID 361 (F): CA 60.533 60.533 60.136 0.397 RESID 361 (F): CB 38.977 38.977 39.367 -0.390 RESID 361 (F): H 8.885 8.885 7.737 1.148 RESID 362 (D): N 115.767 115.767 118.345 -2.578 RESID 362 (D): HA 4.477 4.477 4.624 -0.147 RESID 362 (D): C 177.384 177.384 176.194 1.190 RESID 362 (D): CA 52.796 52.796 54.821 -2.025 RESID 362 (D): CB 40.833 40.833 41.117 -0.284 RESID 362 (D): H 8.132 8.132 8.147 -0.015 RESID 363 (G): N 110.670 110.670 109.419 1.251 RESID 363 (G): C 173.237 173.237 172.789 0.448 RESID 363 (G): CA 46.605 46.605 45.128 1.477 RESID 363 (G): H 7.823 7.823 8.337 -0.514 RESID 364 (R): N 114.890 114.890 119.020 -4.130 RESID 364 (R): HA 5.625 5.625 4.266 1.359 RESID 364 (R): C 175.916 175.916 174.489 1.427 RESID 364 (R): CA 53.868 53.868 55.300 -1.433 RESID 364 (R): CB 34.307 34.307 31.793 2.514 RESID 364 (R): H 7.269 7.269 8.066 -0.797 RESID 365 (M): N 118.995 118.995 120.877 -1.882 RESID 365 (M): HA 5.059 5.059 4.657 0.402 RESID 365 (M): C 176.445 176.445 174.730 1.715 RESID 365 (M): CA 56.977 56.977 52.882 4.095 RESID 365 (M): CB 40.577 40.577 35.778 4.799 RESID 365 (M): H 8.714 8.714 7.910 0.804 RESID 366 (R): N 121.877 121.877 123.288 -1.411 RESID 366 (R): HA 4.769 4.769 4.598 0.171 RESID 366 (R): C 178.544 178.544 177.189 1.355 RESID 366 (R): CA 55.396 55.396 56.012 -0.616 RESID 366 (R): CB 31.672 31.672 31.200 0.472 RESID 366 (R): H 9.010 9.010 8.845 0.165 RESID 367 (L): N 123.889 123.889 124.094 -0.205 RESID 367 (L): HA 3.578 3.578 3.964 -0.386 RESID 367 (L): C 177.691 177.691 177.749 -0.058 RESID 367 (L): CA 59.229 59.229 57.693 1.536 RESID 367 (L): CB 41.867 41.867 41.949 -0.082 RESID 367 (L): H 9.188 9.188 9.082 0.106 RESID 368 (N): N 112.003 112.003 117.800 -5.797 RESID 368 (N): HA 4.139 4.139 4.688 -0.549 RESID 368 (N): C 177.997 177.997 177.635 0.362 RESID 368 (N): CA 56.656 56.656 57.151 -0.495 RESID 368 (N): CB 38.019 38.019 37.834 0.185 RESID 368 (N): H 8.495 8.495 8.623 -0.128 RESID 369 (E): N 118.127 118.127 119.474 -1.347 RESID 369 (E): HA 4.217 4.217 4.126 0.091 RESID 369 (E): C 179.542 179.542 178.530 1.012 RESID 369 (E): CA 59.243 59.243 59.067 0.176 RESID 369 (E): CB 29.696 29.696 28.816 0.880 RESID 369 (E): H 7.138 7.138 8.207 -1.069 RESID 370 (I): N 124.298 124.298 120.346 3.952 RESID 370 (I): HA 3.856 3.856 3.683 0.173 RESID 370 (I): C 179.098 179.098 178.217 0.881 RESID 370 (I): CA 66.383 66.383 65.837 0.547 RESID 370 (I): CB 38.318 38.318 37.709 0.609 RESID 370 (I): H 7.828 7.828 8.100 -0.272 RESID 371 (Y): N 117.604 117.604 118.468 -0.864 RESID 371 (Y): HA 4.594 4.594 4.503 0.091 RESID 371 (Y): C 178.123 178.123 178.760 -0.637 RESID 371 (Y): CA 58.344 58.344 60.911 -2.567 RESID 371 (Y): CB 36.882 36.882 37.300 -0.418 RESID 371 (Y): H 7.977 7.977 7.429 0.548 RESID 372 (N): N 115.807 115.807 118.293 -2.486 RESID 372 (N): HA 4.621 4.621 4.681 -0.060 RESID 372 (N): C 177.792 177.792 177.478 0.314 RESID 372 (N): CA 56.306 56.306 56.331 -0.025 RESID 372 (N): CB 38.618 38.618 38.201 0.417 RESID 372 (N): H 8.144 8.144 8.610 -0.466 RESID 373 (W): N 124.052 124.052 124.207 -0.155 RESID 373 (W): HA 4.005 4.005 4.238 -0.233 RESID 373 (W): C 180.002 180.002 177.716 2.286 RESID 373 (W): CA 63.283 63.283 62.418 0.865 RESID 373 (W): CB 29.816 29.816 29.200 0.617 RESID 373 (W): H 8.656 8.656 8.737 -0.081 RESID 374 (F): N 121.997 121.997 117.864 4.133 RESID 374 (F): HA 3.716 3.716 4.047 -0.331 RESID 374 (F): C 177.068 177.068 178.211 -1.143 RESID 374 (F): CA 62.874 62.874 62.502 0.372 RESID 374 (F): CB 40.175 40.175 38.474 1.701 RESID 374 (F): H 8.792 8.792 8.622 0.170 RESID 375 (A): N 116.174 116.174 121.443 -5.269 RESID 375 (A): HA 3.653 3.653 4.202 -0.549 RESID 375 (A): C 178.979 178.979 178.817 0.162 RESID 375 (A): CA 54.699 54.699 54.763 -0.063 RESID 375 (A): CB 19.338 19.338 18.703 0.635 RESID 375 (A): H 7.781 7.781 8.354 -0.573 RESID 376 (S): N 109.577 109.577 113.090 -3.513 RESID 376 (S): HA 4.247 4.247 4.272 -0.025 RESID 376 (S): C 175.310 175.310 175.783 -0.473 RESID 376 (S): CA 60.568 60.568 61.245 -0.676 RESID 376 (S): CB 64.694 64.694 63.420 1.274 RESID 376 (S): H 7.909 7.909 8.022 -0.113 RESID 377 (N): N 114.898 114.898 117.570 -2.672 RESID 377 (N): HA 4.476 4.476 4.507 -0.031 RESID 377 (N): C 174.184 174.184 174.810 -0.626 RESID 377 (N): CA 54.752 54.752 54.130 0.622 RESID 377 (N): CB 40.661 40.661 39.763 0.898 RESID 377 (N): H 7.405 7.405 8.120 -0.715 RESID 378 (V): N 121.731 121.731 121.976 -0.245 RESID 378 (V): HA 4.640 4.640 4.610 0.030 RESID 378 (V): C 174.265 174.265 174.289 -0.024 RESID 378 (V): CA 59.347 59.347 59.400 -0.053 RESID 378 (V): CB 33.127 33.127 33.401 -0.274 RESID 378 (V): H 7.633 7.633 7.849 -0.216 RESID 379 (P): HA 4.154 4.154 4.177 -0.023 RESID 379 (P): C 177.422 177.422 177.876 -0.454 RESID 379 (P): CA 66.261 66.261 65.343 0.918 RESID 379 (P): CB 32.322 32.322 32.017 0.305 RESID 380 (Y): N 116.348 116.348 118.188 -1.840 RESID 380 (Y): HA 3.864 3.864 4.042 -0.178 RESID 380 (Y): C 177.491 177.491 176.845 0.646 RESID 380 (Y): CA 62.069 62.069 61.022 1.047 RESID 380 (Y): CB 40.234 40.234 37.853 2.381 RESID 380 (Y): H 8.530 8.530 8.117 0.413 RESID 381 (F): N 115.378 115.378 116.470 -1.092 RESID 381 (F): HA 3.678 3.678 4.025 -0.347 RESID 381 (F): C 178.253 178.253 178.530 -0.277 RESID 381 (F): CA 60.595 60.595 59.074 1.521 RESID 381 (F): CB 37.421 37.421 38.129 -0.708 RESID 381 (F): H 7.065 7.065 7.380 -0.315 RESID 382 (G): N 107.322 107.322 108.576 -1.254 RESID 382 (G): C 175.114 175.114 175.051 0.063 RESID 382 (G): CA 47.972 47.972 47.270 0.702 RESID 382 (G): H 8.176 8.176 8.399 -0.223 RESID 383 (N): N 116.030 116.030 116.192 -0.162 RESID 383 (N): HA 4.921 4.921 4.566 0.355 RESID 383 (N): C 175.370 175.370 175.540 -0.170 RESID 383 (N): CA 53.439 53.439 53.426 0.013 RESID 383 (N): CB 39.695 39.695 38.771 0.924 RESID 383 (N): H 7.458 7.458 7.733 -0.275 RESID 384 (R): N 123.074 123.074 121.142 1.932 RESID 384 (R): HA 4.751 4.751 4.727 0.024 RESID 384 (R): C 176.031 176.031 175.656 0.375 RESID 384 (R): CA 55.074 55.074 55.599 -0.525 RESID 384 (R): CB 31.074 31.074 30.113 0.961 RESID 384 (R): H 7.876 7.876 7.892 -0.016 RESID 385 (T): N 108.028 108.028 111.643 -3.615 RESID 385 (T): HA 4.590 4.590 4.580 0.010 RESID 385 (T): C 176.794 176.794 174.907 1.887 RESID 385 (T): CA 62.846 62.846 61.735 1.111 RESID 385 (T): CB 70.771 70.771 69.682 1.089 RESID 385 (T): H 7.778 7.778 8.093 -0.315 RESID 386 (S): N 119.570 119.570 116.539 3.031 RESID 386 (S): C 175.890 175.890 176.235 -0.345 RESID 386 (S): CA 58.671 58.671 57.080 1.591 RESID 386 (S): CB 64.604 64.604 64.874 -0.270 RESID 386 (S): H 8.386 8.386 7.856 0.530 RESID 387 (Q): HA 3.872 3.872 3.975 -0.103 RESID 387 (Q): C 178.290 178.290 178.150 0.140 RESID 387 (Q): CA 60.266 60.266 59.627 0.639 RESID 387 (Q): CB 28.349 28.349 28.875 -0.526 RESID 388 (E): N 116.821 116.821 117.612 -0.791 RESID 388 (E): HA 4.118 4.118 4.127 -0.009 RESID 388 (E): C 179.055 179.055 178.540 0.515 RESID 388 (E): CA 59.576 59.576 58.530 1.046 RESID 388 (E): CB 29.802 29.802 29.121 0.681 RESID 388 (E): H 8.851 8.851 8.726 0.125 RESID 389 (Q): N 116.070 116.070 117.008 -0.938 RESID 389 (Q): HA 4.336 4.336 4.321 0.015 RESID 389 (Q): C 177.801 177.801 177.403 0.398 RESID 389 (Q): CA 57.647 57.647 57.949 -0.302 RESID 389 (Q): CB 29.677 29.677 29.106 0.571 RESID 389 (Q): H 7.634 7.634 8.204 -0.570 RESID 390 (S): N 113.349 113.349 112.555 0.794 RESID 390 (S): HA 4.217 4.217 4.868 -0.651 RESID 390 (S): C 174.713 174.713 175.247 -0.534 RESID 390 (S): CA 59.242 59.242 59.493 -0.251 RESID 390 (S): CB 65.382 65.382 65.021 0.361 RESID 390 (S): H 8.232 8.232 8.036 0.196 RESID 391 (A): N 124.819 124.819 125.116 -0.297 RESID 391 (A): HA 3.716 3.716 3.767 -0.051 RESID 391 (A): C 180.395 180.395 179.056 1.339 RESID 391 (A): CA 55.690 55.690 55.559 0.131 RESID 391 (A): CB 18.320 18.320 18.028 0.292 RESID 391 (A): H 7.064 7.064 8.174 -1.110 RESID 392 (G): N 104.842 104.842 105.810 -0.968 RESID 392 (G): C 176.871 176.871 175.888 0.983 RESID 392 (G): CA 47.597 47.597 46.849 0.748 RESID 392 (G): H 8.290 8.290 8.813 -0.523 RESID 393 (W): N 122.918 122.918 120.449 2.469 RESID 393 (W): HA 4.754 4.754 4.774 -0.020 RESID 393 (W): C 179.303 179.303 178.097 1.206 RESID 393 (W): CA 59.469 59.469 57.654 1.815 RESID 393 (W): CB 30.214 30.214 28.534 1.681 RESID 393 (W): H 8.078 8.078 7.481 0.597 RESID 394 (K): N 123.722 123.722 121.121 2.601 RESID 394 (K): HA 3.394 3.394 3.466 -0.072 RESID 394 (K): C 179.354 179.354 178.810 0.544 RESID 394 (K): CA 60.863 60.863 60.014 0.849 RESID 394 (K): CB 31.732 31.732 31.463 0.269 RESID 394 (K): H 7.719 7.719 7.590 0.129 RESID 395 (N): N 118.036 118.036 118.430 -0.394 RESID 395 (N): HA 4.255 4.255 4.438 -0.183 RESID 395 (N): C 178.194 178.194 177.623 0.571 RESID 395 (N): CA 56.763 56.763 56.534 0.229 RESID 395 (N): CB 38.798 38.798 38.432 0.366 RESID 395 (N): H 7.679 7.679 8.324 -0.645 RESID 396 (S): N 117.816 117.816 116.436 1.380 RESID 396 (S): HA 4.119 4.119 4.161 -0.042 RESID 396 (S): C 177.682 177.682 176.378 1.304 RESID 396 (S): CA 63.167 63.167 62.216 0.951 RESID 396 (S): CB 62.449 62.449 62.952 -0.503 RESID 396 (S): H 8.228 8.228 7.901 0.327 RESID 397 (I): N 125.811 125.811 122.520 3.291 RESID 397 (I): HA 3.253 3.253 3.957 -0.704 RESID 397 (I): C 176.616 176.616 178.008 -1.392 RESID 397 (I): CA 67.027 67.027 65.350 1.677 RESID 397 (I): CB 38.318 38.318 37.919 0.400 RESID 397 (I): H 8.036 8.036 8.009 0.027 RESID 398 (R): N 118.284 118.284 119.646 -1.362 RESID 398 (R): HA 3.642 3.642 3.979 -0.337 RESID 398 (R): C 179.268 179.268 178.963 0.305 RESID 398 (R): CA 60.890 60.890 58.704 2.186 RESID 398 (R): CB 30.236 30.236 29.426 0.810 RESID 398 (R): H 7.799 7.799 8.615 -0.816 RESID 399 (H): N 118.053 118.053 118.134 -0.081 RESID 399 (H): HA 4.320 4.320 4.263 0.057 RESID 399 (H): C 177.716 177.716 176.696 1.020 RESID 399 (H): CA 59.335 59.335 59.583 -0.248 RESID 399 (H): CB 30.475 30.475 29.599 0.876 RESID 399 (H): H 8.589 8.589 8.614 -0.025 RESID 400 (N): N 117.586 117.586 115.956 1.630 RESID 400 (N): HA 4.237 4.237 4.570 -0.333 RESID 400 (N): C 177.187 177.187 177.242 -0.055 RESID 400 (N): CA 57.995 57.995 55.603 2.392 RESID 400 (N): CB 40.893 40.893 38.638 2.255 RESID 400 (N): H 7.942 7.942 7.656 0.286 RESID 401 (L): N 119.911 119.911 119.729 0.182 RESID 401 (L): HA 3.774 3.774 3.640 0.134 RESID 401 (L): C 176.779 176.779 177.915 -1.136 RESID 401 (L): CA 57.728 57.728 57.629 0.099 RESID 401 (L): CB 40.896 40.896 41.822 -0.926 RESID 401 (L): H 7.932 7.932 8.019 -0.087 RESID 402 (S): N 109.619 109.619 111.779 -2.160 RESID 402 (S): HA 4.464 4.464 4.331 0.133 RESID 402 (S): C 175.363 175.363 174.860 0.503 RESID 402 (S): CA 60.319 60.319 60.126 0.193 RESID 402 (S): CB 64.724 64.724 63.405 1.319 RESID 402 (S): H 7.136 7.136 7.654 -0.518 RESID 403 (L): N 121.043 121.043 122.484 -1.441 RESID 403 (L): HA 4.285 4.285 4.444 -0.159 RESID 403 (L): C 177.566 177.566 175.785 1.781 RESID 403 (L): CA 56.110 56.110 55.666 0.444 RESID 403 (L): CB 43.809 43.809 43.884 -0.075 RESID 403 (L): H 7.454 7.454 7.304 0.150 RESID 404 (H): HA 4.762 4.762 4.850 -0.088 RESID 404 (H): CB 30.214 30.214 30.438 -0.223 RESID 405 (S): HA 4.437 4.437 4.131 0.306 RESID 405 (S): C 174.325 174.325 174.547 -0.222 RESID 405 (S): CA 59.944 59.944 58.434 1.510 RESID 405 (S): CB 63.285 63.285 63.168 0.117 RESID 406 (R): N 119.643 119.643 118.882 0.761 RESID 406 (R): HA 3.985 3.985 4.342 -0.357 RESID 406 (R): C 175.091 175.091 175.603 -0.512 RESID 406 (R): CA 57.995 57.995 56.681 1.315 RESID 406 (R): CB 31.313 31.313 30.232 1.081 RESID 406 (R): H 7.695 7.695 8.403 -0.708 RESID 407 (F): N 117.424 117.424 115.872 1.552 RESID 407 (F): HA 5.638 5.638 5.045 0.593 RESID 407 (F): C 174.790 174.790 174.047 0.743 RESID 407 (F): CA 55.663 55.663 55.835 -0.172 RESID 407 (F): CB 42.091 42.091 41.493 0.598 RESID 407 (F): H 8.113 8.113 7.091 1.022 RESID 408 (M): N 120.470 120.470 120.647 -0.177 RESID 408 (M): HA 4.962 4.962 4.884 0.078 RESID 408 (M): CA 54.491 54.491 53.714 0.777 RESID 408 (M): CB 37.012 37.012 37.109 -0.097 RESID 408 (M): H 9.525 9.525 9.457 0.068 RESID 409 (R): N 124.783 124.783 121.886 2.897 RESID 409 (R): HA 4.233 4.233 4.852 -0.619 RESID 409 (R): CA 54.491 54.491 55.574 -1.083 RESID 409 (R): CB 31.509 31.509 31.644 -0.135 RESID 409 (R): H 8.207 8.207 8.650 -0.443 RESID 410 (I): N 125.761 125.761 123.156 2.605 RESID 410 (I): HA 4.219 4.219 4.429 -0.210 RESID 410 (I): CA 59.994 59.994 60.061 -0.067 RESID 410 (I): CB 39.601 39.601 39.844 -0.243 RESID 410 (I): H 8.898 8.898 8.189 0.709 RESID 411 (Q): N 124.638 124.638 127.458 -2.820 RESID 411 (Q): HA 4.492 4.492 4.568 -0.076 RESID 411 (Q): C 175.363 175.363 175.103 0.260 RESID 411 (Q): CA 55.662 55.662 55.520 0.142 RESID 411 (Q): CB 30.834 30.834 30.524 0.310 RESID 411 (Q): H 8.484 8.484 8.666 -0.182 RESID 412 (N): N 121.426 121.426 122.598 -1.172 RESID 412 (N): HA 4.715 4.715 5.035 -0.320 RESID 412 (N): C 175.040 175.040 175.418 -0.378 RESID 412 (N): CA 53.359 53.359 52.121 1.238 RESID 412 (N): CB 39.636 39.636 40.186 -0.550 RESID 412 (N): H 8.490 8.490 8.683 -0.193 RESID 413 (E): N 121.627 121.627 119.473 2.154 RESID 413 (E): HA 4.312 4.312 4.227 0.085 RESID 413 (E): C 176.948 176.948 177.384 -0.436 RESID 413 (E): CA 57.164 57.164 57.705 -0.541 RESID 413 (E): CB 30.355 30.355 29.577 0.778 RESID 413 (E): H 8.599 8.599 8.841 -0.242 RESID 414 (G): N 109.886 109.886 108.778 1.108 RESID 414 (G): C 174.022 174.022 174.839 -0.817 RESID 414 (G): CA 45.346 45.346 45.330 0.016 RESID 414 (G): H 8.361 8.361 8.339 0.022 RESID 415 (A): N 123.964 123.964 121.839 2.125 RESID 415 (A): HA 4.305 4.305 4.067 0.238 RESID 415 (A): C 178.680 178.680 177.869 0.811 RESID 415 (A): CA 53.090 53.090 54.074 -0.984 RESID 415 (A): CB 19.278 19.278 17.892 1.386 RESID 415 (A): H 8.303 8.303 8.211 0.092 RESID 416 (G): N 108.791 108.791 107.475 1.316 RESID 416 (G): C 174.696 174.696 174.910 -0.214 RESID 416 (G): CA 45.989 45.989 45.827 0.162 RESID 416 (G): H 8.490 8.490 8.463 0.027 RESID 417 (K): N 119.953 119.953 120.329 -0.376 RESID 417 (K): HA 4.348 4.348 4.385 -0.037 RESID 417 (K): C 176.718 176.718 175.483 1.235 RESID 417 (K): CA 56.258 56.258 55.914 0.344 RESID 417 (K): CB 33.049 33.049 32.855 0.194 RESID 417 (K): H 8.068 8.068 8.323 -0.255 RESID 418 (S): N 116.367 116.367 115.005 1.362 RESID 418 (S): HA 4.470 4.470 4.091 0.379 RESID 418 (S): C 173.638 173.638 173.264 0.374 RESID 418 (S): CA 58.544 58.544 58.648 -0.104 RESID 418 (S): CB 64.604 64.604 62.483 2.122 RESID 418 (S): H 8.139 8.139 8.304 -0.165 RESID 419 (S): N 116.861 116.861 118.443 -1.582 RESID 419 (S): HA 4.698 4.698 4.208 0.490 RESID 419 (S): C 174.344 174.344 173.881 0.463 RESID 419 (S): CA 58.456 58.456 58.753 -0.297 RESID 419 (S): CB 65.442 65.442 63.456 1.986 RESID 419 (S): H 8.096 8.096 8.471 -0.375 RESID 420 (W): N 121.956 121.956 124.242 -2.286 RESID 420 (W): HA 4.731 4.731 5.399 -0.668 RESID 420 (W): C 175.034 175.034 174.720 0.314 RESID 420 (W): CA 57.007 57.007 55.075 1.932 RESID 420 (W): CB 32.803 32.803 31.253 1.550 RESID 420 (W): H 8.526 8.526 8.010 0.516 RESID 421 (W): HA 5.300 5.300 5.295 0.005 RESID 421 (W): CA 57.081 57.081 55.675 1.406 RESID 421 (W): CB 31.509 31.509 32.890 -1.381 RESID 422 (V): N 112.446 112.446 114.835 -2.389 RESID 422 (V): HA 5.206 5.206 4.408 0.798 RESID 422 (V): C 176.095 176.095 174.456 1.639 RESID 422 (V): CA 59.302 59.302 59.158 0.144 RESID 422 (V): CB 37.335 37.335 35.664 1.671 RESID 422 (V): H 8.947 8.947 9.450 -0.503 RESID 423 (I): N 121.997 121.997 121.372 0.625 RESID 423 (I): HA 4.552 4.552 4.370 0.182 RESID 423 (I): C 175.733 175.733 175.301 0.432 RESID 423 (I): CA 61.023 61.023 61.545 -0.522 RESID 423 (I): CB 38.977 38.977 39.032 -0.055 RESID 423 (I): H 8.792 8.792 8.285 0.507 RESID 424 (N): N 126.653 126.653 128.224 -1.571 RESID 424 (N): HA 4.761 4.761 4.950 -0.189 RESID 424 (N): C 174.915 174.915 175.089 -0.174 RESID 424 (N): CA 50.931 50.931 50.835 0.096 RESID 424 (N): CB 39.277 39.277 39.055 0.222 RESID 424 (N): H 8.744 8.744 8.370 0.374 RESID 425 (P): HA 4.363 4.363 4.373 -0.011 RESID 425 (P): C 176.912 176.912 176.957 -0.045 RESID 425 (P): CA 64.066 64.066 64.951 -0.885 RESID 425 (P): CB 32.750 32.750 32.146 0.604 RESID 426 (D): N 118.148 118.148 116.397 1.751 RESID 426 (D): HA 4.623 4.623 4.543 0.080 RESID 426 (D): C 175.814 175.814 176.943 -1.129 RESID 426 (D): CA 54.511 54.511 54.819 -0.308 RESID 426 (D): CB 41.552 41.552 41.215 0.337 RESID 426 (D): H 7.864 7.864 7.961 -0.097 RESID 427 (A): N 123.416 123.416 120.813 2.603 RESID 427 (A): HA 4.239 4.239 4.516 -0.277 RESID 427 (A): C 177.400 177.400 176.848 0.552 RESID 427 (A): CA 52.581 52.581 52.515 0.066 RESID 427 (A): CB 19.398 19.398 19.991 -0.593 RESID 427 (A): H 7.550 7.550 7.582 -0.032 RESID 428 (K): N 121.997 121.997 120.634 1.363 RESID 428 (K): HA 4.580 4.580 4.825 -0.245 RESID 428 (K): C 174.607 174.607 174.309 0.298 RESID 428 (K): CA 54.491 54.491 52.493 1.998 RESID 428 (K): CB 32.803 32.803 31.732 1.071 RESID 428 (K): H 8.124 8.124 7.566 0.558 RESID 429 (P): HA 4.426 4.426 4.398 0.028 RESID 429 (P): C 177.695 177.695 176.705 0.990 RESID 429 (P): CA 63.719 63.719 63.067 0.652 RESID 429 (P): CB 32.391 32.391 31.362 1.029 RESID 430 (G): N 109.390 109.390 112.576 -3.186 RESID 430 (G): C 174.142 174.142 173.911 0.231 RESID 430 (G): CA 45.426 45.426 44.905 0.521 RESID 430 (G): H 8.477 8.477 7.949 0.528 RESID 431 (R): N 120.364 120.364 122.363 -1.999 RESID 431 (R): HA 4.343 4.343 4.150 0.193 RESID 431 (R): C 176.022 176.022 175.548 0.474 RESID 431 (R): CA 56.065 56.065 57.553 -1.488 RESID 431 (R): CB 31.193 31.193 30.676 0.517 RESID 431 (R): H 8.153 8.153 8.460 -0.307 RESID 432 (N): N 121.167 121.167 119.640 1.527 RESID 432 (N): HA 4.976 4.976 4.939 0.037 RESID 432 (N): CA 51.578 51.578 51.860 -0.282 RESID 432 (N): CB 39.277 39.277 38.860 0.417 RESID 432 (N): H 8.574 8.574 8.041 0.533 RESID 433 (P): HA 4.426 4.426 4.419 0.007 RESID 433 (P): C 177.031 177.031 176.366 0.665 RESID 433 (P): CA 63.692 63.692 62.956 0.736 RESID 433 (P): CB 32.391 32.391 31.834 0.557 RESID 434 (R): N 120.613 120.613 125.212 -4.599 RESID 434 (R): HA 4.339 4.339 4.478 -0.139 RESID 434 (R): C 176.513 176.513 175.778 0.735 RESID 434 (R): CA 56.562 56.562 55.420 1.141 RESID 434 (R): CB 30.954 30.954 29.755 1.199 RESID 434 (R): H 8.327 8.327 8.518 -0.191 RESID 435 (R): N 122.190 122.190 124.698 -2.508 RESID 435 (R): HA 4.344 4.344 4.425 -0.081 RESID 435 (R): C 176.266 176.266 175.850 0.416 RESID 435 (R): CA 56.351 56.351 55.162 1.189 RESID 435 (R): CB 31.119 31.119 29.971 1.148 RESID 435 (R): H 8.243 8.243 8.246 -0.003 RESID 436 (Q): N 122.119 122.119 124.205 -2.086 RESID 436 (Q): HA 4.342 4.342 4.155 0.187 RESID 436 (Q): C 176.022 176.022 175.935 0.087 RESID 436 (Q): CA 56.039 56.039 56.041 -0.002 RESID 436 (Q): CB 29.816 29.816 29.521 0.295 RESID 436 (Q): H 8.431 8.431 8.439 -0.008 RESID 437 (R): N 122.860 122.860 127.553 -4.693 RESID 437 (R): HA 4.338 4.338 4.359 -0.021 RESID 437 (R): C 176.402 176.402 175.348 1.054 RESID 437 (R): CA 56.629 56.629 56.283 0.346 RESID 437 (R): CB 31.074 31.074 28.692 2.382 RESID 437 (R): H 8.480 8.480 8.684 -0.204 RESID 438 (S): N 117.240 117.240 118.531 -1.291 RESID 438 (S): HA 4.467 4.467 4.484 -0.017 RESID 438 (S): C 174.389 174.389 173.048 1.341 RESID 438 (S): CA 58.522 58.522 58.504 0.018 RESID 438 (S): CB 64.364 64.364 63.880 0.483 RESID 438 (S): H 8.390 8.390 8.242 0.148 RESID 439 (A): N 126.108 126.108 125.546 0.562 RESID 439 (A): HA 4.399 4.399 4.653 -0.254 RESID 439 (A): C 177.887 177.887 177.043 0.844 RESID 439 (A): CA 52.984 52.984 51.647 1.337 RESID 439 (A): CB 19.757 19.757 20.269 -0.512 RESID 439 (A): H 8.446 8.446 7.804 0.642 RESID 440 (T): N 112.958 112.958 114.225 -1.267 RESID 440 (T): HA 4.339 4.339 4.398 -0.059 RESID 440 (T): C 174.432 174.432 174.330 0.102 RESID 440 (T): CA 61.989 61.989 61.229 0.760 RESID 440 (T): CB 70.292 70.292 69.303 0.989 RESID 440 (T): H 8.090 8.090 8.306 -0.216 RESID 441 (L): N 124.863 124.863 128.581 -3.718 RESID 441 (L): HA 4.397 4.397 4.520 -0.123 RESID 441 (L): C 176.342 176.342 176.246 0.096 RESID 441 (L): CA 55.503 55.503 54.883 0.619 RESID 441 (L): CB 42.630 42.630 41.794 0.836 RESID 441 (L): H 8.232 8.232 8.832 -0.600 N HA C CA CB H RESID 344 (W): 4.201 -0.148 -0.736 0.265 -1.544 2.000 RESID 345 (G): 4.258 ----- -0.463 -0.849 ----- -0.323 RESID 346 (A): -0.837 -0.527 1.297 0.740 0.314 0.010 RESID 347 (E): -1.179 -0.024 -0.515 1.382 1.179 0.092 RESID 348 (S): 1.244 -0.386 -0.282 -0.249 1.501 0.543 RESID 349 (Y): -5.765 -0.425 1.299 1.563 2.327 -0.582 RESID 350 (S): -2.560 -0.446 0.483 0.982 0.325 -0.296 RESID 351 (D): -0.169 -0.099 1.315 0.300 0.315 -0.240 RESID 352 (L): 1.331 0.041 -1.048 0.471 1.707 -0.170 RESID 353 (I): -0.664 -0.220 -0.136 0.469 0.541 -0.299 RESID 354 (A): -2.075 -0.038 0.013 0.769 -0.038 -0.099 RESID 355 (K): -0.898 -0.172 0.518 0.883 0.826 -0.132 RESID 356 (A): 1.037 -0.656 0.959 0.635 0.079 -0.076 RESID 357 (L): -0.370 -0.009 0.835 1.099 0.773 -0.102 RESID 358 (K): -2.362 0.167 -1.921 -1.354 0.454 -0.328 RESID 359 (S): 1.625 0.023 0.139 -0.107 0.282 0.125 RESID 360 (T): -0.170 0.306 2.113 -1.006 3.771 -0.520 RESID 361 (F): -1.144 0.117 1.559 0.397 -0.390 1.148 RESID 362 (D): -2.578 -0.147 1.190 -2.025 -0.284 -0.015 RESID 363 (G): 1.251 ----- 0.448 1.477 ----- -0.514 RESID 364 (R): -4.130 1.359 1.427 -1.433 2.514 -0.797 RESID 365 (M): -1.882 0.402 1.715 4.095 4.799 0.804 RESID 366 (R): -1.411 0.171 1.355 -0.616 0.472 0.165 RESID 367 (L): -0.205 -0.386 -0.058 1.536 -0.082 0.106 RESID 368 (N): -5.797 -0.549 0.362 -0.495 0.185 -0.128 RESID 369 (E): -1.347 0.091 1.012 0.176 0.880 -1.069 RESID 370 (I): 3.952 0.173 0.881 0.547 0.609 -0.272 RESID 371 (Y): -0.864 0.091 -0.637 -2.567 -0.418 0.548 RESID 372 (N): -2.486 -0.060 0.314 -0.025 0.417 -0.466 RESID 373 (W): -0.155 -0.233 2.286 0.865 0.617 -0.081 RESID 374 (F): 4.133 -0.331 -1.143 0.372 1.701 0.170 RESID 375 (A): -5.269 -0.549 0.162 -0.063 0.635 -0.573 RESID 376 (S): -3.513 -0.025 -0.473 -0.676 1.274 -0.113 RESID 377 (N): -2.672 -0.031 -0.626 0.622 0.898 -0.715 RESID 378 (V): -0.245 0.030 -0.024 -0.053 -0.274 -0.216 RESID 379 (P): ----- -0.023 -0.454 0.918 0.305 ----- RESID 380 (Y): -1.840 -0.178 0.646 1.047 2.381 0.413 RESID 381 (F): -1.092 -0.347 -0.277 1.521 -0.708 -0.315 RESID 382 (G): -1.254 ----- 0.063 0.702 ----- -0.223 RESID 383 (N): -0.162 0.355 -0.170 0.013 0.924 -0.275 RESID 384 (R): 1.932 0.024 0.375 -0.525 0.961 -0.016 RESID 385 (T): -3.615 0.010 1.887 1.111 1.089 -0.315 RESID 386 (S): 3.031 ----- -0.345 1.591 -0.270 0.530 RESID 387 (Q): ----- -0.103 0.140 0.639 -0.526 ----- RESID 388 (E): -0.791 -0.009 0.515 1.046 0.681 0.125 RESID 389 (Q): -0.938 0.015 0.398 -0.302 0.571 -0.570 RESID 390 (S): 0.794 -0.651 -0.534 -0.251 0.361 0.196 RESID 391 (A): -0.297 -0.051 1.339 0.131 0.292 -1.110 RESID 392 (G): -0.968 ----- 0.983 0.748 ----- -0.523 RESID 393 (W): 2.469 -0.020 1.206 1.815 1.681 0.597 RESID 394 (K): 2.601 -0.072 0.544 0.849 0.269 0.129 RESID 395 (N): -0.394 -0.183 0.571 0.229 0.366 -0.645 RESID 396 (S): 1.380 -0.042 1.304 0.951 -0.503 0.327 RESID 397 (I): 3.291 -0.704 -1.392 1.677 0.400 0.027 RESID 398 (R): -1.362 -0.337 0.305 2.186 0.810 -0.816 RESID 399 (H): -0.081 0.057 1.020 -0.248 0.876 -0.025 RESID 400 (N): 1.630 -0.333 -0.055 2.392 2.255 0.286 RESID 401 (L): 0.182 0.134 -1.136 0.099 -0.926 -0.087 RESID 402 (S): -2.160 0.133 0.503 0.193 1.319 -0.518 RESID 403 (L): -1.441 -0.159 1.781 0.444 -0.075 0.150 RESID 404 (H): ----- -0.088 ----- ----- -0.223 ----- RESID 405 (S): ----- 0.306 -0.222 1.510 0.117 ----- RESID 406 (R): 0.761 -0.357 -0.512 1.315 1.081 -0.708 RESID 407 (F): 1.552 0.593 0.743 -0.172 0.598 1.022 RESID 408 (M): -0.177 0.078 ----- 0.777 -0.097 0.068 RESID 409 (R): 2.897 -0.619 ----- -1.083 -0.135 -0.443 RESID 410 (I): 2.605 -0.210 ----- -0.067 -0.243 0.709 RESID 411 (Q): -2.820 -0.076 0.260 0.142 0.310 -0.182 RESID 412 (N): -1.172 -0.320 -0.378 1.238 -0.550 -0.193 RESID 413 (E): 2.154 0.085 -0.436 -0.541 0.778 -0.242 RESID 414 (G): 1.108 ----- -0.817 0.016 ----- 0.022 RESID 415 (A): 2.125 0.238 0.811 -0.984 1.386 0.092 RESID 416 (G): 1.316 ----- -0.214 0.162 ----- 0.027 RESID 417 (K): -0.376 -0.037 1.235 0.344 0.194 -0.255 RESID 418 (S): 1.362 0.379 0.374 -0.104 2.122 -0.165 RESID 419 (S): -1.582 0.490 0.463 -0.297 1.986 -0.375 RESID 420 (W): -2.286 -0.668 0.314 1.932 1.550 0.516 RESID 421 (W): ----- 0.005 ----- 1.406 -1.381 ----- RESID 422 (V): -2.389 0.798 1.639 0.144 1.671 -0.503 RESID 423 (I): 0.625 0.182 0.432 -0.522 -0.055 0.507 RESID 424 (N): -1.571 -0.189 -0.174 0.096 0.222 0.374 RESID 425 (P): ----- -0.011 -0.045 -0.885 0.604 ----- RESID 426 (D): 1.751 0.080 -1.129 -0.308 0.337 -0.097 RESID 427 (A): 2.603 -0.277 0.552 0.066 -0.593 -0.032 RESID 428 (K): 1.363 -0.245 0.298 1.998 1.071 0.558 RESID 429 (P): ----- 0.028 0.990 0.652 1.029 ----- RESID 430 (G): -3.186 ----- 0.231 0.521 ----- 0.528 RESID 431 (R): -1.999 0.193 0.474 -1.488 0.517 -0.307 RESID 432 (N): 1.527 0.037 ----- -0.282 0.417 0.533 RESID 433 (P): ----- 0.007 0.665 0.736 0.557 ----- RESID 434 (R): -4.599 -0.139 0.735 1.141 1.199 -0.191 RESID 435 (R): -2.508 -0.081 0.416 1.189 1.148 -0.003 RESID 436 (Q): -2.086 0.187 0.087 -0.002 0.295 -0.008 RESID 437 (R): -4.693 -0.021 1.054 0.346 2.382 -0.204 RESID 438 (S): -1.291 -0.017 1.341 0.018 0.483 0.148 RESID 439 (A): 0.562 -0.254 0.844 1.337 -0.512 0.642 RESID 440 (T): -1.267 -0.059 0.102 0.760 0.989 -0.216 RESID 441 (L): -3.718 -0.123 0.096 0.619 0.836 -0.600 DATA CS_STAT_INFO N RMS: 2.310 ppm Count: 90 Average Difference: 0.447 +/- 2.279 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 91 Average Difference: 0.056 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 93 Average Difference: -0.339 +/- 0.839 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 98 Average Difference: -0.407 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.172 ppm Count: 92 Average Difference: -0.646 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 90 Average Difference: 0.045 +/- 0.484 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 343 (P): HA 4.041 4.041 4.173 -0.132 RESID 343 (P): C 174.172 174.172 176.301 -2.129 RESID 343 (P): CA 65.174 65.174 64.043 1.131 RESID 343 (P): CB 32.480 32.480 32.238 0.242 RESID 344 (W): N 122.425 122.425 116.656 5.769 RESID 344 (W): HA 4.372 4.372 4.378 -0.006 RESID 344 (W): C 174.887 174.887 175.867 -0.980 RESID 344 (W): CA 56.991 56.991 57.505 -0.514 RESID 344 (W): CB 28.513 28.513 29.629 -1.116 RESID 344 (W): H 9.033 9.033 7.186 1.847 RESID 345 (G): N 111.841 111.841 107.975 3.866 RESID 345 (G): C 172.529 172.529 173.230 -0.701 RESID 345 (G): CA 44.033 44.033 45.145 -1.112 RESID 345 (G): H 6.908 6.908 7.351 -0.443 RESID 346 (A): N 121.121 121.121 123.162 -2.041 RESID 346 (A): HA 4.039 4.039 4.623 -0.584 RESID 346 (A): C 179.149 179.149 177.803 1.346 RESID 346 (A): CA 53.734 53.734 52.710 1.024 RESID 346 (A): CB 19.817 19.817 19.722 0.095 RESID 346 (A): H 8.381 8.381 8.366 0.015 RESID 347 (E): N 117.999 117.999 119.511 -1.512 RESID 347 (E): HA 4.317 4.317 4.465 -0.148 RESID 347 (E): C 176.616 176.616 176.232 0.384 RESID 347 (E): CA 58.317 58.317 56.180 2.137 RESID 347 (E): CB 31.133 31.133 30.291 0.842 RESID 347 (E): H 8.740 8.740 8.482 0.258 RESID 348 (S): N 118.274 118.274 114.568 3.706 RESID 348 (S): HA 4.779 4.779 5.139 -0.360 RESID 348 (S): C 175.933 175.933 176.068 -0.135 RESID 348 (S): CA 57.600 57.600 58.540 -0.940 RESID 348 (S): CB 66.145 66.145 64.277 1.868 RESID 348 (S): H 9.103 9.103 8.675 0.428 RESID 349 (Y): N 118.026 118.026 123.257 -5.231 RESID 349 (Y): HA 4.141 4.141 4.563 -0.422 RESID 349 (Y): C 179.191 179.191 178.006 1.185 RESID 349 (Y): CA 65.365 65.365 63.882 1.483 RESID 349 (Y): CB 40.294 40.294 38.192 2.102 RESID 349 (Y): H 9.172 9.172 9.753 -0.581 RESID 350 (S): N 112.002 112.002 113.518 -1.516 RESID 350 (S): HA 3.925 3.925 3.998 -0.073 RESID 350 (S): C 177.172 177.172 176.367 0.805 RESID 350 (S): CA 63.141 63.141 61.875 1.266 RESID 350 (S): CB 62.908 62.908 62.128 0.780 RESID 350 (S): H 8.542 8.542 8.838 -0.296 RESID 351 (D): N 122.398 122.398 122.202 0.196 RESID 351 (D): HA 4.390 4.390 4.408 -0.018 RESID 351 (D): C 179.798 179.798 178.269 1.529 RESID 351 (D): CA 57.647 57.647 57.639 0.008 RESID 351 (D): CB 40.893 40.893 40.544 0.349 RESID 351 (D): H 8.115 8.115 8.221 -0.106 RESID 352 (L): N 121.671 121.671 119.660 2.011 RESID 352 (L): HA 3.855 3.855 3.801 0.054 RESID 352 (L): C 177.708 177.708 178.577 -0.869 RESID 352 (L): CA 57.995 57.995 57.348 0.647 RESID 352 (L): CB 43.408 43.408 41.656 1.752 RESID 352 (L): H 8.079 8.079 7.972 0.107 RESID 353 (I): N 119.449 119.449 119.663 -0.214 RESID 353 (I): HA 3.314 3.314 3.255 0.059 RESID 353 (I): C 177.400 177.400 177.446 -0.046 RESID 353 (I): CA 66.196 66.196 65.416 0.780 RESID 353 (I): CB 38.139 38.139 37.282 0.857 RESID 353 (I): H 8.636 8.636 8.650 -0.014 RESID 354 (A): N 119.386 119.386 121.888 -2.502 RESID 354 (A): HA 4.019 4.019 3.947 0.072 RESID 354 (A): C 179.081 179.081 179.206 -0.125 RESID 354 (A): CA 56.039 56.039 55.437 0.603 RESID 354 (A): CB 17.961 17.961 17.999 -0.038 RESID 354 (A): H 8.071 8.071 8.213 -0.142 RESID 355 (K): N 118.475 118.475 118.718 -0.243 RESID 355 (K): HA 3.622 3.622 3.794 -0.172 RESID 355 (K): C 178.484 178.484 178.441 0.043 RESID 355 (K): CA 60.220 60.220 59.024 1.196 RESID 355 (K): CB 33.049 33.049 32.143 0.906 RESID 355 (K): H 7.467 7.467 7.230 0.237 RESID 356 (A): N 123.300 123.300 122.272 1.028 RESID 356 (A): HA 1.794 1.794 2.643 -0.849 RESID 356 (A): C 181.060 181.060 179.385 1.675 RESID 356 (A): CA 54.431 54.431 54.160 0.271 RESID 356 (A): CB 17.520 17.520 17.506 0.014 RESID 356 (A): H 7.394 7.394 6.961 0.433 RESID 357 (L): N 119.048 119.048 118.795 0.253 RESID 357 (L): HA 3.763 3.763 3.925 -0.162 RESID 357 (L): C 179.849 179.849 179.760 0.089 RESID 357 (L): CA 58.933 58.933 58.091 0.842 RESID 357 (L): CB 41.432 41.432 40.825 0.607 RESID 357 (L): H 8.157 8.157 8.207 -0.050 RESID 358 (K): N 117.047 117.047 118.102 -1.055 RESID 358 (K): HA 4.202 4.202 4.109 0.093 RESID 358 (K): C 177.102 177.102 179.341 -2.239 RESID 358 (K): CA 57.995 57.995 59.437 -1.442 RESID 358 (K): CB 32.451 32.451 32.087 0.365 RESID 358 (K): H 8.030 8.030 8.575 -0.545 RESID 359 (S): N 114.984 114.984 113.561 1.423 RESID 359 (S): HA 4.404 4.404 4.488 -0.084 RESID 359 (S): C 174.525 174.525 175.311 -0.786 RESID 359 (S): CA 60.318 60.318 60.605 -0.287 RESID 359 (S): CB 64.125 64.125 63.441 0.684 RESID 359 (S): H 7.677 7.677 7.838 -0.161 RESID 360 (T): N 112.795 112.795 116.249 -3.454 RESID 360 (T): HA 4.799 4.799 4.619 0.180 RESID 360 (T): C 175.953 175.953 173.491 2.462 RESID 360 (T): CA 60.587 60.587 61.889 -1.302 RESID 360 (T): CB 72.208 72.208 68.600 3.608 RESID 360 (T): H 7.314 7.314 7.862 -0.548 RESID 361 (F): N 121.665 121.665 123.431 -1.766 RESID 361 (F): HA 4.439 4.439 4.355 0.084 RESID 361 (F): C 176.895 176.895 175.628 1.267 RESID 361 (F): CA 60.533 60.533 60.094 0.439 RESID 361 (F): CB 38.977 38.977 39.557 -0.580 RESID 361 (F): H 8.885 8.885 7.873 1.012 RESID 362 (D): N 115.767 115.767 116.468 -0.701 RESID 362 (D): HA 4.477 4.477 4.637 -0.160 RESID 362 (D): C 177.384 177.384 176.142 1.242 RESID 362 (D): CA 52.796 52.796 54.770 -1.974 RESID 362 (D): CB 40.833 40.833 41.030 -0.197 RESID 362 (D): H 8.132 8.132 8.303 -0.171 RESID 363 (G): N 110.670 110.670 109.136 1.534 RESID 363 (G): C 173.237 173.237 173.408 -0.171 RESID 363 (G): CA 46.605 46.605 44.970 1.635 RESID 363 (G): H 7.823 7.823 8.084 -0.261 RESID 364 (R): N 114.890 114.890 118.805 -3.915 RESID 364 (R): HA 5.625 5.625 4.489 1.136 RESID 364 (R): C 175.916 175.916 173.747 2.169 RESID 364 (R): CA 53.868 53.868 55.044 -1.176 RESID 364 (R): CB 34.307 34.307 31.929 2.378 RESID 364 (R): H 7.269 7.269 7.967 -0.698 RESID 365 (M): N 118.995 118.995 119.265 -0.270 RESID 365 (M): HA 5.059 5.059 5.316 -0.257 RESID 365 (M): C 176.445 176.445 175.064 1.381 RESID 365 (M): CA 56.977 56.977 54.173 2.804 RESID 365 (M): CB 40.577 40.577 37.464 3.113 RESID 365 (M): H 8.714 8.714 8.470 0.244 RESID 366 (R): N 121.877 121.877 120.603 1.274 RESID 366 (R): HA 4.769 4.769 4.717 0.052 RESID 366 (R): C 178.544 178.544 177.051 1.493 RESID 366 (R): CA 55.396 55.396 54.181 1.215 RESID 366 (R): CB 31.672 31.672 31.263 0.409 RESID 366 (R): H 9.010 9.010 8.582 0.428 RESID 367 (L): N 123.889 123.889 123.514 0.375 RESID 367 (L): HA 3.578 3.578 3.759 -0.181 RESID 367 (L): C 177.691 177.691 177.478 0.213 RESID 367 (L): CA 59.229 59.229 58.319 0.910 RESID 367 (L): CB 41.867 41.867 41.362 0.505 RESID 367 (L): H 9.188 9.188 8.894 0.294 RESID 368 (N): N 112.003 112.003 115.973 -3.970 RESID 368 (N): HA 4.139 4.139 4.704 -0.565 RESID 368 (N): C 177.997 177.997 177.471 0.526 RESID 368 (N): CA 56.656 56.656 55.861 0.795 RESID 368 (N): CB 38.019 38.019 37.028 0.991 RESID 368 (N): H 8.495 8.495 8.519 -0.024 RESID 369 (E): N 118.127 118.127 120.592 -2.465 RESID 369 (E): HA 4.217 4.217 4.153 0.064 RESID 369 (E): C 179.542 179.542 178.771 0.771 RESID 369 (E): CA 59.243 59.243 59.090 0.153 RESID 369 (E): CB 29.696 29.696 29.245 0.451 RESID 369 (E): H 7.138 7.138 8.313 -1.175 RESID 370 (I): N 124.298 124.298 119.855 4.443 RESID 370 (I): HA 3.856 3.856 3.660 0.196 RESID 370 (I): C 179.098 179.098 178.421 0.677 RESID 370 (I): CA 66.383 66.383 65.268 1.115 RESID 370 (I): CB 38.318 38.318 37.611 0.707 RESID 370 (I): H 7.828 7.828 7.713 0.115 RESID 371 (Y): N 117.604 117.604 118.098 -0.494 RESID 371 (Y): HA 4.594 4.594 4.335 0.259 RESID 371 (Y): C 178.123 178.123 178.566 -0.443 RESID 371 (Y): CA 58.344 58.344 61.058 -2.714 RESID 371 (Y): CB 36.882 36.882 37.177 -0.295 RESID 371 (Y): H 7.977 7.977 7.183 0.794 RESID 372 (N): N 115.807 115.807 118.107 -2.300 RESID 372 (N): HA 4.621 4.621 4.615 0.006 RESID 372 (N): C 177.792 177.792 177.403 0.389 RESID 372 (N): CA 56.306 56.306 56.291 0.015 RESID 372 (N): CB 38.618 38.618 38.081 0.537 RESID 372 (N): H 8.144 8.144 8.147 -0.003 RESID 373 (W): N 124.052 124.052 123.056 0.996 RESID 373 (W): HA 4.005 4.005 4.245 -0.240 RESID 373 (W): C 180.002 180.002 178.269 1.733 RESID 373 (W): CA 63.283 63.283 61.909 1.374 RESID 373 (W): CB 29.816 29.816 29.309 0.507 RESID 373 (W): H 8.656 8.656 8.066 0.590 RESID 374 (F): N 121.997 121.997 117.588 4.409 RESID 374 (F): HA 3.716 3.716 3.981 -0.265 RESID 374 (F): C 177.068 177.068 178.118 -1.050 RESID 374 (F): CA 62.874 62.874 62.278 0.596 RESID 374 (F): CB 40.175 40.175 38.381 1.794 RESID 374 (F): H 8.792 8.792 8.238 0.554 RESID 375 (A): N 116.174 116.174 121.701 -5.527 RESID 375 (A): HA 3.653 3.653 4.118 -0.465 RESID 375 (A): C 178.979 178.979 178.993 -0.014 RESID 375 (A): CA 54.699 54.699 54.891 -0.192 RESID 375 (A): CB 19.338 19.338 18.701 0.636 RESID 375 (A): H 7.781 7.781 8.186 -0.405 RESID 376 (S): N 109.577 109.577 112.970 -3.393 RESID 376 (S): HA 4.247 4.247 4.252 -0.005 RESID 376 (S): C 175.310 175.310 175.874 -0.564 RESID 376 (S): CA 60.568 60.568 61.158 -0.590 RESID 376 (S): CB 64.694 64.694 63.392 1.302 RESID 376 (S): H 7.909 7.909 8.170 -0.261 RESID 377 (N): N 114.898 114.898 117.362 -2.464 RESID 377 (N): HA 4.476 4.476 4.507 -0.031 RESID 377 (N): C 174.184 174.184 174.836 -0.652 RESID 377 (N): CA 54.752 54.752 54.038 0.715 RESID 377 (N): CB 40.661 40.661 39.877 0.784 RESID 377 (N): H 7.405 7.405 8.050 -0.645 RESID 378 (V): N 121.731 121.731 121.819 -0.088 RESID 378 (V): HA 4.640 4.640 4.500 0.140 RESID 378 (V): C 174.265 174.265 174.505 -0.240 RESID 378 (V): CA 59.347 59.347 59.117 0.230 RESID 378 (V): CB 33.127 33.127 33.126 0.001 RESID 378 (V): H 7.633 7.633 7.794 -0.161 RESID 379 (P): HA 4.154 4.154 4.217 -0.063 RESID 379 (P): C 177.422 177.422 177.976 -0.554 RESID 379 (P): CA 66.261 66.261 65.223 1.038 RESID 379 (P): CB 32.322 32.322 32.015 0.307 RESID 380 (Y): N 116.348 116.348 118.120 -1.772 RESID 380 (Y): HA 3.864 3.864 4.108 -0.244 RESID 380 (Y): C 177.491 177.491 177.471 0.020 RESID 380 (Y): CA 62.069 62.069 60.929 1.140 RESID 380 (Y): CB 40.234 40.234 37.974 2.260 RESID 380 (Y): H 8.530 8.530 7.991 0.539 RESID 381 (F): N 115.378 115.378 118.073 -2.695 RESID 381 (F): HA 3.678 3.678 3.932 -0.254 RESID 381 (F): C 178.253 178.253 178.113 0.140 RESID 381 (F): CA 60.595 60.595 58.936 1.659 RESID 381 (F): CB 37.421 37.421 38.023 -0.602 RESID 381 (F): H 7.065 7.065 7.463 -0.398 RESID 382 (G): N 107.322 107.322 106.947 0.375 RESID 382 (G): C 175.114 175.114 175.062 0.052 RESID 382 (G): CA 47.972 47.972 46.908 1.064 RESID 382 (G): H 8.176 8.176 8.273 -0.097 RESID 383 (N): N 116.030 116.030 118.001 -1.971 RESID 383 (N): HA 4.921 4.921 4.583 0.338 RESID 383 (N): C 175.370 175.370 175.452 -0.082 RESID 383 (N): CA 53.439 53.439 53.438 0.001 RESID 383 (N): CB 39.695 39.695 39.283 0.412 RESID 383 (N): H 7.458 7.458 7.524 -0.066 RESID 384 (R): N 123.074 123.074 121.364 1.710 RESID 384 (R): HA 4.751 4.751 4.707 0.044 RESID 384 (R): C 176.031 176.031 175.685 0.346 RESID 384 (R): CA 55.074 55.074 55.478 -0.404 RESID 384 (R): CB 31.074 31.074 29.769 1.305 RESID 384 (R): H 7.876 7.876 7.905 -0.029 RESID 385 (T): N 108.028 108.028 111.938 -3.910 RESID 385 (T): HA 4.590 4.590 4.551 0.039 RESID 385 (T): C 176.794 176.794 174.816 1.978 RESID 385 (T): CA 62.846 62.846 61.886 0.960 RESID 385 (T): CB 70.771 70.771 69.798 0.973 RESID 385 (T): H 7.778 7.778 7.995 -0.217 RESID 386 (S): N 119.570 119.570 116.279 3.291 RESID 386 (S): C 175.890 175.890 176.193 -0.303 RESID 386 (S): CA 58.671 58.671 56.896 1.775 RESID 386 (S): CB 64.604 64.604 64.819 -0.215 RESID 386 (S): H 8.386 8.386 7.917 0.469 RESID 387 (Q): HA 3.872 3.872 3.987 -0.115 RESID 387 (Q): C 178.290 178.290 177.991 0.299 RESID 387 (Q): CA 60.266 60.266 59.061 1.205 RESID 387 (Q): CB 28.349 28.349 28.845 -0.496 RESID 388 (E): N 116.821 116.821 118.123 -1.302 RESID 388 (E): HA 4.118 4.118 4.078 0.040 RESID 388 (E): C 179.055 179.055 178.666 0.389 RESID 388 (E): CA 59.576 59.576 58.986 0.591 RESID 388 (E): CB 29.802 29.802 29.008 0.794 RESID 388 (E): H 8.851 8.851 8.660 0.191 RESID 389 (Q): N 116.070 116.070 116.070 0.000 RESID 389 (Q): HA 4.336 4.336 4.327 0.009 RESID 389 (Q): C 177.801 177.801 177.737 0.064 RESID 389 (Q): CA 57.647 57.647 57.782 -0.135 RESID 389 (Q): CB 29.677 29.677 28.994 0.683 RESID 389 (Q): H 7.634 7.634 8.247 -0.613 RESID 390 (S): N 113.349 113.349 113.079 0.270 RESID 390 (S): HA 4.217 4.217 4.813 -0.596 RESID 390 (S): C 174.713 174.713 175.606 -0.893 RESID 390 (S): CA 59.242 59.242 59.481 -0.239 RESID 390 (S): CB 65.382 65.382 63.954 1.428 RESID 390 (S): H 8.232 8.232 8.084 0.148 RESID 391 (A): N 124.819 124.819 125.194 -0.375 RESID 391 (A): HA 3.716 3.716 3.798 -0.082 RESID 391 (A): C 180.395 180.395 179.192 1.203 RESID 391 (A): CA 55.690 55.690 55.427 0.263 RESID 391 (A): CB 18.320 18.320 17.979 0.341 RESID 391 (A): H 7.064 7.064 7.924 -0.860 RESID 392 (G): N 104.842 104.842 105.907 -1.065 RESID 392 (G): C 176.871 176.871 175.816 1.055 RESID 392 (G): CA 47.597 47.597 46.793 0.804 RESID 392 (G): H 8.290 8.290 8.822 -0.532 RESID 393 (W): N 122.918 122.918 120.039 2.879 RESID 393 (W): HA 4.754 4.754 4.595 0.159 RESID 393 (W): C 179.303 179.303 177.675 1.628 RESID 393 (W): CA 59.469 59.469 57.639 1.830 RESID 393 (W): CB 30.214 30.214 28.801 1.413 RESID 393 (W): H 8.078 8.078 7.483 0.595 RESID 394 (K): N 123.722 123.722 120.516 3.206 RESID 394 (K): HA 3.394 3.394 3.432 -0.038 RESID 394 (K): C 179.354 179.354 178.659 0.695 RESID 394 (K): CA 60.863 60.863 59.319 1.544 RESID 394 (K): CB 31.732 31.732 31.038 0.695 RESID 394 (K): H 7.719 7.719 7.810 -0.091 RESID 395 (N): N 118.036 118.036 118.650 -0.614 RESID 395 (N): HA 4.255 4.255 4.427 -0.172 RESID 395 (N): C 178.194 178.194 177.461 0.733 RESID 395 (N): CA 56.763 56.763 56.215 0.548 RESID 395 (N): CB 38.798 38.798 38.109 0.689 RESID 395 (N): H 7.679 7.679 8.008 -0.329 RESID 396 (S): N 117.816 117.816 116.143 1.673 RESID 396 (S): HA 4.119 4.119 4.121 -0.002 RESID 396 (S): C 177.682 177.682 176.395 1.287 RESID 396 (S): CA 63.167 63.167 61.595 1.572 RESID 396 (S): CB 62.449 62.449 63.293 -0.844 RESID 396 (S): H 8.228 8.228 7.604 0.624 RESID 397 (I): N 125.811 125.811 123.257 2.554 RESID 397 (I): HA 3.253 3.253 3.916 -0.663 RESID 397 (I): C 176.616 176.616 177.513 -0.897 RESID 397 (I): CA 67.027 67.027 65.446 1.581 RESID 397 (I): CB 38.318 38.318 37.868 0.450 RESID 397 (I): H 8.036 8.036 7.853 0.183 RESID 398 (R): N 118.284 118.284 119.762 -1.478 RESID 398 (R): HA 3.642 3.642 3.961 -0.319 RESID 398 (R): C 179.268 179.268 178.453 0.815 RESID 398 (R): CA 60.890 60.890 58.824 2.066 RESID 398 (R): CB 30.236 30.236 29.487 0.749 RESID 398 (R): H 7.799 7.799 8.606 -0.807 RESID 399 (H): N 118.053 118.053 119.161 -1.108 RESID 399 (H): HA 4.320 4.320 4.245 0.075 RESID 399 (H): C 177.716 177.716 177.605 0.111 RESID 399 (H): CA 59.335 59.335 60.171 -0.836 RESID 399 (H): CB 30.475 30.475 29.898 0.577 RESID 399 (H): H 8.589 8.589 8.215 0.374 RESID 400 (N): N 117.586 117.586 117.561 0.025 RESID 400 (N): HA 4.237 4.237 4.634 -0.397 RESID 400 (N): C 177.187 177.187 177.799 -0.612 RESID 400 (N): CA 57.995 57.995 56.753 1.242 RESID 400 (N): CB 40.893 40.893 38.993 1.900 RESID 400 (N): H 7.942 7.942 7.720 0.222 RESID 401 (L): N 119.911 119.911 120.739 -0.828 RESID 401 (L): HA 3.774 3.774 4.240 -0.466 RESID 401 (L): C 176.779 176.779 178.830 -2.051 RESID 401 (L): CA 57.728 57.728 58.123 -0.395 RESID 401 (L): CB 40.896 40.896 41.928 -1.032 RESID 401 (L): H 7.932 7.932 8.718 -0.786 RESID 402 (S): N 109.619 109.619 110.487 -0.868 RESID 402 (S): HA 4.464 4.464 4.591 -0.127 RESID 402 (S): C 175.363 175.363 175.044 0.319 RESID 402 (S): CA 60.319 60.319 60.269 0.050 RESID 402 (S): CB 64.724 64.724 63.936 0.788 RESID 402 (S): H 7.136 7.136 7.798 -0.662 RESID 403 (L): N 121.043 121.043 121.845 -0.802 RESID 403 (L): HA 4.285 4.285 4.265 0.020 RESID 403 (L): C 177.566 177.566 176.267 1.299 RESID 403 (L): CA 56.110 56.110 55.739 0.372 RESID 403 (L): CB 43.809 43.809 42.818 0.991 RESID 403 (L): H 7.454 7.454 7.364 0.090 RESID 404 (H): HA 4.762 4.762 4.692 0.070 RESID 404 (H): CB 30.214 30.214 30.749 -0.535 RESID 405 (S): HA 4.437 4.437 4.455 -0.018 RESID 405 (S): C 174.325 174.325 175.503 -1.178 RESID 405 (S): CA 59.944 59.944 60.297 -0.353 RESID 405 (S): CB 63.285 63.285 63.138 0.147 RESID 406 (R): N 119.643 119.643 119.697 -0.054 RESID 406 (R): HA 3.985 3.985 4.389 -0.404 RESID 406 (R): C 175.091 175.091 174.797 0.294 RESID 406 (R): CA 57.995 57.995 56.016 1.979 RESID 406 (R): CB 31.313 31.313 30.516 0.797 RESID 406 (R): H 7.695 7.695 8.336 -0.641 RESID 407 (F): N 117.424 117.424 121.037 -3.613 RESID 407 (F): HA 5.638 5.638 4.714 0.924 RESID 407 (F): C 174.790 174.790 173.626 1.164 RESID 407 (F): CA 55.663 55.663 56.650 -0.987 RESID 407 (F): CB 42.091 42.091 41.179 0.912 RESID 407 (F): H 8.113 8.113 7.394 0.719 RESID 408 (M): N 120.470 120.470 124.601 -4.131 RESID 408 (M): HA 4.962 4.962 4.017 0.945 RESID 408 (M): CA 54.491 54.491 53.228 1.263 RESID 408 (M): CB 37.012 37.012 35.925 1.087 RESID 408 (M): H 9.525 9.525 7.709 1.816 RESID 409 (R): N 124.783 124.783 123.772 1.011 RESID 409 (R): HA 4.233 4.233 4.206 0.027 RESID 409 (R): CA 54.491 54.491 54.748 -0.257 RESID 409 (R): CB 31.509 31.509 30.787 0.722 RESID 409 (R): H 8.207 8.207 7.894 0.313 RESID 410 (I): N 125.761 125.761 126.686 -0.925 RESID 410 (I): HA 4.219 4.219 4.144 0.075 RESID 410 (I): CA 59.994 59.994 59.877 0.117 RESID 410 (I): CB 39.601 39.601 39.797 -0.196 RESID 410 (I): H 8.898 8.898 8.397 0.501 RESID 411 (Q): N 124.638 124.638 125.907 -1.269 RESID 411 (Q): HA 4.492 4.492 5.116 -0.624 RESID 411 (Q): C 175.363 175.363 174.464 0.899 RESID 411 (Q): CA 55.662 55.662 54.121 1.541 RESID 411 (Q): CB 30.834 30.834 31.767 -0.933 RESID 411 (Q): H 8.484 8.484 8.325 0.159 RESID 412 (N): N 121.426 121.426 120.469 0.957 RESID 412 (N): HA 4.715 4.715 4.714 0.001 RESID 412 (N): C 175.040 175.040 175.330 -0.290 RESID 412 (N): CA 53.359 53.359 52.520 0.839 RESID 412 (N): CB 39.636 39.636 40.307 -0.671 RESID 412 (N): H 8.490 8.490 8.741 -0.251 RESID 413 (E): N 121.627 121.627 118.307 3.320 RESID 413 (E): HA 4.312 4.312 4.143 0.169 RESID 413 (E): C 176.948 176.948 176.401 0.547 RESID 413 (E): CA 57.164 57.164 56.817 0.347 RESID 413 (E): CB 30.355 30.355 30.209 0.146 RESID 413 (E): H 8.599 8.599 8.576 0.023 RESID 414 (G): N 109.886 109.886 109.827 0.059 RESID 414 (G): C 174.022 174.022 173.183 0.839 RESID 414 (G): CA 45.346 45.346 45.788 -0.442 RESID 414 (G): H 8.361 8.361 8.525 -0.164 RESID 415 (A): N 123.964 123.964 127.957 -3.993 RESID 415 (A): HA 4.305 4.305 4.568 -0.263 RESID 415 (A): C 178.680 178.680 176.758 1.922 RESID 415 (A): CA 53.090 53.090 51.781 1.309 RESID 415 (A): CB 19.278 19.278 20.383 -1.105 RESID 415 (A): H 8.303 8.303 7.656 0.647 RESID 416 (G): N 108.791 108.791 107.768 1.023 RESID 416 (G): C 174.696 174.696 174.951 -0.255 RESID 416 (G): CA 45.989 45.989 45.841 0.148 RESID 416 (G): H 8.490 8.490 8.343 0.147 RESID 417 (K): N 119.953 119.953 125.132 -5.179 RESID 417 (K): HA 4.348 4.348 3.827 0.521 RESID 417 (K): C 176.718 176.718 177.367 -0.649 RESID 417 (K): CA 56.258 56.258 58.376 -2.118 RESID 417 (K): CB 33.049 33.049 31.111 1.938 RESID 417 (K): H 8.068 8.068 8.371 -0.303 RESID 418 (S): N 116.367 116.367 113.210 3.157 RESID 418 (S): HA 4.470 4.470 4.111 0.359 RESID 418 (S): C 173.638 173.638 173.296 0.342 RESID 418 (S): CA 58.544 58.544 59.302 -0.758 RESID 418 (S): CB 64.604 64.604 62.599 2.005 RESID 418 (S): H 8.139 8.139 8.446 -0.307 RESID 419 (S): N 116.861 116.861 115.350 1.511 RESID 419 (S): HA 4.698 4.698 4.997 -0.299 RESID 419 (S): C 174.344 174.344 174.383 -0.039 RESID 419 (S): CA 58.456 58.456 58.169 0.287 RESID 419 (S): CB 65.442 65.442 64.887 0.555 RESID 419 (S): H 8.096 8.096 7.895 0.201 RESID 420 (W): N 121.956 121.956 124.963 -3.007 RESID 420 (W): HA 4.731 4.731 4.864 -0.133 RESID 420 (W): C 175.034 175.034 174.519 0.515 RESID 420 (W): CA 57.007 57.007 56.402 0.605 RESID 420 (W): CB 32.803 32.803 31.417 1.386 RESID 420 (W): H 8.526 8.526 8.689 -0.163 RESID 421 (W): HA 5.300 5.300 5.222 0.078 RESID 421 (W): CA 57.081 57.081 57.028 0.053 RESID 421 (W): CB 31.509 31.509 32.145 -0.636 RESID 422 (V): N 112.446 112.446 121.521 -9.075 RESID 422 (V): HA 5.206 5.206 4.595 0.611 RESID 422 (V): C 176.095 176.095 174.032 2.063 RESID 422 (V): CA 59.302 59.302 59.281 0.021 RESID 422 (V): CB 37.335 37.335 35.815 1.520 RESID 422 (V): H 8.947 8.947 8.307 0.640 RESID 423 (I): N 121.997 121.997 120.547 1.450 RESID 423 (I): HA 4.552 4.552 4.092 0.460 RESID 423 (I): C 175.733 175.733 175.973 -0.240 RESID 423 (I): CA 61.023 61.023 60.859 0.164 RESID 423 (I): CB 38.977 38.977 38.434 0.542 RESID 423 (I): H 8.792 8.792 8.177 0.615 RESID 424 (N): N 126.653 126.653 126.083 0.570 RESID 424 (N): HA 4.761 4.761 4.709 0.052 RESID 424 (N): C 174.915 174.915 175.284 -0.369 RESID 424 (N): CA 50.931 50.931 51.148 -0.217 RESID 424 (N): CB 39.277 39.277 39.618 -0.341 RESID 424 (N): H 8.744 8.744 8.512 0.232 RESID 425 (P): HA 4.363 4.363 4.325 0.038 RESID 425 (P): C 176.912 176.912 177.498 -0.586 RESID 425 (P): CA 64.066 64.066 64.940 -0.874 RESID 425 (P): CB 32.750 32.750 31.895 0.855 RESID 426 (D): N 118.148 118.148 119.388 -1.240 RESID 426 (D): HA 4.623 4.623 4.502 0.121 RESID 426 (D): C 175.814 175.814 175.519 0.295 RESID 426 (D): CA 54.511 54.511 55.345 -0.834 RESID 426 (D): CB 41.552 41.552 40.994 0.558 RESID 426 (D): H 7.864 7.864 8.270 -0.406 RESID 427 (A): N 123.416 123.416 120.515 2.901 RESID 427 (A): HA 4.239 4.239 4.548 -0.309 RESID 427 (A): C 177.400 177.400 177.018 0.382 RESID 427 (A): CA 52.581 52.581 50.717 1.864 RESID 427 (A): CB 19.398 19.398 18.948 0.450 RESID 427 (A): H 7.550 7.550 7.286 0.264 RESID 428 (K): N 121.997 121.997 122.130 -0.133 RESID 428 (K): HA 4.580 4.580 4.347 0.233 RESID 428 (K): C 174.607 174.607 174.945 -0.338 RESID 428 (K): CA 54.491 54.491 54.625 -0.134 RESID 428 (K): CB 32.803 32.803 31.402 1.401 RESID 428 (K): H 8.124 8.124 7.596 0.528 RESID 429 (P): HA 4.426 4.426 4.398 0.028 RESID 429 (P): C 177.695 177.695 176.774 0.921 RESID 429 (P): CA 63.719 63.719 63.893 -0.174 RESID 429 (P): CB 32.391 32.391 32.015 0.376 RESID 430 (G): N 109.390 109.390 111.107 -1.717 RESID 430 (G): C 174.142 174.142 173.566 0.576 RESID 430 (G): CA 45.426 45.426 44.600 0.826 RESID 430 (G): H 8.477 8.477 8.415 0.062 RESID 431 (R): N 120.364 120.364 122.146 -1.782 RESID 431 (R): HA 4.343 4.343 4.535 -0.192 RESID 431 (R): C 176.022 176.022 175.192 0.830 RESID 431 (R): CA 56.065 56.065 55.809 0.256 RESID 431 (R): CB 31.193 31.193 31.404 -0.211 RESID 431 (R): H 8.153 8.153 8.558 -0.405 RESID 432 (N): N 121.167 121.167 121.400 -0.233 RESID 432 (N): HA 4.976 4.976 4.972 0.004 RESID 432 (N): CA 51.578 51.578 51.414 0.164 RESID 432 (N): CB 39.277 39.277 40.594 -1.317 RESID 432 (N): H 8.574 8.574 8.534 0.040 RESID 433 (P): HA 4.426 4.426 4.397 0.029 RESID 433 (P): C 177.031 177.031 175.645 1.386 RESID 433 (P): CA 63.692 63.692 63.475 0.217 RESID 433 (P): CB 32.391 32.391 31.216 1.175 RESID 434 (R): N 120.613 120.613 121.939 -1.326 RESID 434 (R): HA 4.339 4.339 4.396 -0.057 RESID 434 (R): C 176.513 176.513 174.802 1.711 RESID 434 (R): CA 56.562 56.562 55.459 1.103 RESID 434 (R): CB 30.954 30.954 31.551 -0.597 RESID 434 (R): H 8.327 8.327 7.877 0.450 RESID 435 (R): N 122.190 122.190 125.323 -3.133 RESID 435 (R): HA 4.344 4.344 4.409 -0.065 RESID 435 (R): C 176.266 176.266 175.844 0.422 RESID 435 (R): CA 56.351 56.351 56.437 -0.086 RESID 435 (R): CB 31.119 31.119 29.979 1.140 RESID 435 (R): H 8.243 8.243 8.969 -0.726 RESID 436 (Q): N 122.119 122.119 118.912 3.207 RESID 436 (Q): HA 4.342 4.342 4.427 -0.085 RESID 436 (Q): C 176.022 176.022 176.032 -0.010 RESID 436 (Q): CA 56.039 56.039 56.378 -0.339 RESID 436 (Q): CB 29.816 29.816 28.349 1.467 RESID 436 (Q): H 8.431 8.431 8.244 0.187 RESID 437 (R): N 122.860 122.860 122.580 0.280 RESID 437 (R): HA 4.338 4.338 4.153 0.185 RESID 437 (R): C 176.402 176.402 176.359 0.043 RESID 437 (R): CA 56.629 56.629 57.671 -1.042 RESID 437 (R): CB 31.074 31.074 30.616 0.458 RESID 437 (R): H 8.480 8.480 7.983 0.497 RESID 438 (S): N 117.240 117.240 111.787 5.453 RESID 438 (S): HA 4.467 4.467 4.179 0.288 RESID 438 (S): C 174.389 174.389 173.418 0.971 RESID 438 (S): CA 58.522 58.522 58.469 0.053 RESID 438 (S): CB 64.364 64.364 62.264 2.100 RESID 438 (S): H 8.390 8.390 8.270 0.120 RESID 439 (A): N 126.108 126.108 123.025 3.083 RESID 439 (A): HA 4.399 4.399 4.192 0.207 RESID 439 (A): C 177.887 177.887 177.343 0.544 RESID 439 (A): CA 52.984 52.984 52.749 0.235 RESID 439 (A): CB 19.757 19.757 18.596 1.161 RESID 439 (A): H 8.446 8.446 8.066 0.380 RESID 440 (T): N 112.958 112.958 117.839 -4.881 RESID 440 (T): HA 4.339 4.339 4.520 -0.181 RESID 440 (T): C 174.432 174.432 175.269 -0.837 RESID 440 (T): CA 61.989 61.989 61.019 0.970 RESID 440 (T): CB 70.292 70.292 69.407 0.885 RESID 440 (T): H 8.090 8.090 8.337 -0.247 RESID 441 (L): N 124.863 124.863 128.035 -3.172 RESID 441 (L): HA 4.397 4.397 4.441 -0.044 RESID 441 (L): C 176.342 176.342 177.093 -0.751 RESID 441 (L): CA 55.503 55.503 55.110 0.393 RESID 441 (L): CB 42.630 42.630 42.309 0.321 RESID 441 (L): H 8.232 8.232 8.738 -0.506 N HA C CA CB H RESID 344 (W): 5.769 -0.006 -0.980 -0.514 -1.116 1.847 RESID 345 (G): 3.866 ----- -0.701 -1.112 ----- -0.443 RESID 346 (A): -2.041 -0.584 1.346 1.024 0.095 0.015 RESID 347 (E): -1.512 -0.148 0.384 2.137 0.842 0.258 RESID 348 (S): 3.706 -0.360 -0.135 -0.940 1.868 0.428 RESID 349 (Y): -5.231 -0.422 1.185 1.483 2.102 -0.581 RESID 350 (S): -1.516 -0.073 0.805 1.266 0.780 -0.296 RESID 351 (D): 0.196 -0.018 1.529 0.008 0.349 -0.106 RESID 352 (L): 2.011 0.054 -0.869 0.647 1.752 0.107 RESID 353 (I): -0.214 0.059 -0.046 0.780 0.857 -0.014 RESID 354 (A): -2.502 0.072 -0.125 0.603 -0.038 -0.142 RESID 355 (K): -0.243 -0.172 0.043 1.196 0.906 0.237 RESID 356 (A): 1.028 -0.849 1.675 0.271 0.014 0.433 RESID 357 (L): 0.253 -0.162 0.089 0.842 0.607 -0.050 RESID 358 (K): -1.055 0.093 -2.239 -1.442 0.365 -0.545 RESID 359 (S): 1.423 -0.084 -0.786 -0.287 0.684 -0.161 RESID 360 (T): -3.454 0.180 2.462 -1.302 3.608 -0.548 RESID 361 (F): -1.766 0.084 1.267 0.439 -0.580 1.012 RESID 362 (D): -0.701 -0.160 1.242 -1.974 -0.197 -0.171 RESID 363 (G): 1.534 ----- -0.171 1.635 ----- -0.261 RESID 364 (R): -3.915 1.136 2.169 -1.176 2.378 -0.698 RESID 365 (M): -0.270 -0.257 1.381 2.804 3.113 0.244 RESID 366 (R): 1.274 0.052 1.493 1.215 0.409 0.428 RESID 367 (L): 0.375 -0.181 0.213 0.910 0.505 0.294 RESID 368 (N): -3.970 -0.565 0.526 0.795 0.991 -0.024 RESID 369 (E): -2.465 0.064 0.771 0.153 0.451 -1.175 RESID 370 (I): 4.443 0.196 0.677 1.115 0.707 0.115 RESID 371 (Y): -0.494 0.259 -0.443 -2.714 -0.295 0.794 RESID 372 (N): -2.300 0.006 0.389 0.015 0.537 -0.003 RESID 373 (W): 0.996 -0.240 1.733 1.374 0.507 0.590 RESID 374 (F): 4.409 -0.265 -1.050 0.596 1.794 0.554 RESID 375 (A): -5.527 -0.465 -0.014 -0.192 0.636 -0.405 RESID 376 (S): -3.393 -0.005 -0.564 -0.590 1.302 -0.261 RESID 377 (N): -2.464 -0.031 -0.652 0.715 0.784 -0.645 RESID 378 (V): -0.088 0.140 -0.240 0.230 0.001 -0.161 RESID 379 (P): ----- -0.063 -0.554 1.038 0.307 ----- RESID 380 (Y): -1.772 -0.244 0.020 1.140 2.260 0.539 RESID 381 (F): -2.695 -0.254 0.140 1.659 -0.602 -0.398 RESID 382 (G): 0.375 ----- 0.052 1.064 ----- -0.097 RESID 383 (N): -1.971 0.338 -0.082 0.001 0.412 -0.066 RESID 384 (R): 1.710 0.044 0.346 -0.404 1.305 -0.029 RESID 385 (T): -3.910 0.039 1.978 0.960 0.973 -0.217 RESID 386 (S): 3.291 ----- -0.303 1.775 -0.215 0.469 RESID 387 (Q): ----- -0.115 0.299 1.205 -0.496 ----- RESID 388 (E): -1.302 0.040 0.389 0.591 0.794 0.191 RESID 389 (Q): 0.000 0.009 0.064 -0.135 0.683 -0.613 RESID 390 (S): 0.270 -0.596 -0.893 -0.239 1.428 0.148 RESID 391 (A): -0.375 -0.082 1.203 0.263 0.341 -0.860 RESID 392 (G): -1.065 ----- 1.055 0.804 ----- -0.532 RESID 393 (W): 2.879 0.159 1.628 1.830 1.413 0.595 RESID 394 (K): 3.206 -0.038 0.695 1.544 0.695 -0.091 RESID 395 (N): -0.614 -0.172 0.733 0.548 0.689 -0.329 RESID 396 (S): 1.673 -0.002 1.287 1.572 -0.844 0.624 RESID 397 (I): 2.554 -0.663 -0.897 1.581 0.450 0.183 RESID 398 (R): -1.478 -0.319 0.815 2.066 0.749 -0.807 RESID 399 (H): -1.108 0.075 0.111 -0.836 0.577 0.374 RESID 400 (N): 0.025 -0.397 -0.612 1.242 1.900 0.222 RESID 401 (L): -0.828 -0.466 -2.051 -0.395 -1.032 -0.786 RESID 402 (S): -0.868 -0.127 0.319 0.050 0.788 -0.662 RESID 403 (L): -0.802 0.020 1.299 0.372 0.991 0.090 RESID 404 (H): ----- 0.070 ----- ----- -0.535 ----- RESID 405 (S): ----- -0.018 -1.178 -0.353 0.147 ----- RESID 406 (R): -0.054 -0.404 0.294 1.979 0.797 -0.641 RESID 407 (F): -3.613 0.924 1.164 -0.987 0.912 0.719 RESID 408 (M): -4.131 0.945 ----- 1.263 1.087 1.816 RESID 409 (R): 1.011 0.027 ----- -0.257 0.722 0.313 RESID 410 (I): -0.925 0.075 ----- 0.117 -0.196 0.501 RESID 411 (Q): -1.269 -0.624 0.899 1.541 -0.933 0.159 RESID 412 (N): 0.957 0.001 -0.290 0.839 -0.671 -0.251 RESID 413 (E): 3.320 0.169 0.547 0.347 0.146 0.023 RESID 414 (G): 0.059 ----- 0.839 -0.442 ----- -0.164 RESID 415 (A): -3.993 -0.263 1.922 1.309 -1.105 0.647 RESID 416 (G): 1.023 ----- -0.255 0.148 ----- 0.147 RESID 417 (K): -5.179 0.521 -0.649 -2.118 1.938 -0.303 RESID 418 (S): 3.157 0.359 0.342 -0.758 2.005 -0.307 RESID 419 (S): 1.511 -0.299 -0.039 0.287 0.555 0.201 RESID 420 (W): -3.007 -0.133 0.515 0.605 1.386 -0.163 RESID 421 (W): ----- 0.078 ----- 0.053 -0.636 ----- RESID 422 (V): -9.075 0.611 2.063 0.021 1.520 0.640 RESID 423 (I): 1.450 0.460 -0.240 0.164 0.542 0.615 RESID 424 (N): 0.570 0.052 -0.369 -0.217 -0.341 0.232 RESID 425 (P): ----- 0.038 -0.586 -0.874 0.855 ----- RESID 426 (D): -1.240 0.121 0.295 -0.834 0.558 -0.406 RESID 427 (A): 2.901 -0.309 0.382 1.864 0.450 0.264 RESID 428 (K): -0.133 0.233 -0.338 -0.134 1.401 0.528 RESID 429 (P): ----- 0.028 0.921 -0.174 0.376 ----- RESID 430 (G): -1.717 ----- 0.576 0.826 ----- 0.062 RESID 431 (R): -1.782 -0.192 0.830 0.256 -0.211 -0.405 RESID 432 (N): -0.233 0.004 ----- 0.164 -1.317 0.040 RESID 433 (P): ----- 0.029 1.386 0.217 1.175 ----- RESID 434 (R): -1.326 -0.057 1.711 1.103 -0.597 0.450 RESID 435 (R): -3.133 -0.065 0.422 -0.086 1.140 -0.726 RESID 436 (Q): 3.207 -0.085 -0.010 -0.339 1.467 0.187 RESID 437 (R): 0.280 0.185 0.043 -1.042 0.458 0.497 RESID 438 (S): 5.453 0.288 0.971 0.053 2.100 0.120 RESID 439 (A): 3.083 0.207 0.544 0.235 1.161 0.380 RESID 440 (T): -4.881 -0.181 -0.837 0.970 0.885 -0.247 RESID 441 (L): -3.172 -0.044 -0.751 0.393 0.321 -0.506 DATA CS_STAT_INFO N RMS: 2.688 ppm Count: 90 Average Difference: 0.417 +/- 2.671 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 91 Average Difference: 0.031 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 93 Average Difference: -0.305 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 98 Average Difference: -0.373 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 92 Average Difference: -0.631 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 90 Average Difference: -0.034 +/- 0.517 ppm