For BMRB entry 17685: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 120.798 -4.057 RESID 347 (S): HA 4.355 4.355 4.755 -0.400 RESID 347 (S): C 176.272 176.272 174.884 1.388 RESID 347 (S): CA 59.651 59.651 57.305 2.346 RESID 347 (S): CB 63.231 63.231 62.406 0.825 RESID 347 (S): H 8.311 8.311 9.108 -0.797 RESID 348 (K): N 124.398 124.398 123.032 1.366 RESID 348 (K): HA 4.142 4.142 3.961 0.181 RESID 348 (K): C 178.743 178.743 177.669 1.074 RESID 348 (K): CA 59.304 59.304 59.489 -0.185 RESID 348 (K): CB 32.301 32.301 32.106 0.195 RESID 348 (K): H 8.611 8.611 7.789 0.822 RESID 349 (A): N 122.494 122.494 121.926 0.568 RESID 349 (A): HA 4.137 4.137 4.314 -0.177 RESID 349 (A): C 179.869 179.869 179.357 0.512 RESID 349 (A): CA 54.811 54.811 53.906 0.905 RESID 349 (A): CB 18.284 18.284 18.119 0.166 RESID 349 (A): H 8.245 8.245 8.222 0.023 RESID 350 (A): N 121.576 121.576 121.711 -0.135 RESID 350 (A): HA 4.136 4.136 4.111 0.025 RESID 350 (A): C 178.743 178.743 179.542 -0.799 RESID 350 (A): CA 54.632 54.632 54.678 -0.046 RESID 350 (A): CB 18.299 18.299 18.356 -0.057 RESID 350 (A): H 8.014 8.014 7.526 0.488 RESID 351 (K): N 119.618 119.618 119.146 0.472 RESID 351 (K): HA 4.196 4.196 3.851 0.345 RESID 351 (K): C 178.485 178.485 178.684 -0.199 RESID 351 (K): CA 60.014 60.014 60.088 -0.074 RESID 351 (K): CB 32.511 32.511 32.140 0.371 RESID 351 (K): H 7.831 7.831 8.610 -0.779 RESID 352 (K): N 118.080 118.080 118.461 -0.381 RESID 352 (K): HA 3.958 3.958 3.981 -0.023 RESID 352 (K): C 179.564 179.564 178.671 0.893 RESID 352 (K): CA 60.092 60.092 59.476 0.616 RESID 352 (K): CB 32.550 32.550 32.342 0.208 RESID 352 (K): H 7.905 7.905 7.593 0.312 RESID 353 (K): N 119.878 119.878 118.945 0.933 RESID 353 (K): HA 4.023 4.023 4.024 -0.001 RESID 353 (K): C 179.270 179.270 179.100 0.170 RESID 353 (K): CA 59.806 59.806 59.363 0.443 RESID 353 (K): CB 32.324 32.324 32.350 -0.026 RESID 353 (K): H 7.934 7.934 7.442 0.492 RESID 354 (N): N 119.780 119.780 117.832 1.948 RESID 354 (N): HA 4.557 4.557 4.487 0.070 RESID 354 (N): C 177.395 177.395 177.587 -0.192 RESID 354 (N): CA 56.167 56.167 55.461 0.707 RESID 354 (N): CB 37.928 37.928 38.026 -0.098 RESID 354 (N): H 8.524 8.524 8.564 -0.040 RESID 355 (K): N 118.850 118.850 121.467 -2.617 RESID 355 (K): HA 3.820 3.820 3.924 -0.104 RESID 355 (K): C 178.266 178.266 178.659 -0.393 RESID 355 (K): CA 61.698 61.698 59.201 2.497 RESID 355 (K): CB 33.000 33.000 32.341 0.659 RESID 355 (K): H 8.599 8.599 8.568 0.031 RESID 356 (R): N 118.226 118.226 117.507 0.719 RESID 356 (R): HA 3.940 3.940 4.212 -0.272 RESID 356 (R): C 177.676 177.676 178.310 -0.634 RESID 356 (R): CA 59.316 59.316 58.715 0.601 RESID 356 (R): CB 30.266 30.266 29.847 0.419 RESID 356 (R): H 7.809 7.809 7.508 0.301 RESID 357 (A): N 120.780 120.780 124.004 -3.224 RESID 357 (A): HA 4.104 4.104 4.086 0.018 RESID 357 (A): C 181.157 181.157 179.834 1.323 RESID 357 (A): CA 55.118 55.118 54.983 0.135 RESID 357 (A): CB 18.064 18.064 18.218 -0.154 RESID 357 (A): H 8.155 8.155 7.997 0.158 RESID 358 (I): N 116.468 116.468 117.173 -0.705 RESID 358 (I): HA 3.590 3.590 3.782 -0.192 RESID 358 (I): C 179.458 179.458 178.864 0.594 RESID 358 (I): CA 65.775 65.775 63.498 2.277 RESID 358 (I): CB 38.592 38.592 36.917 1.675 RESID 358 (I): H 7.929 7.929 8.102 -0.173 RESID 359 (R): N 119.937 119.937 120.277 -0.340 RESID 359 (R): HA 3.998 3.998 4.012 -0.014 RESID 359 (R): C 179.124 179.124 178.573 0.551 RESID 359 (R): CA 60.029 60.029 59.938 0.091 RESID 359 (R): CB 30.576 30.576 29.961 0.615 RESID 359 (R): H 8.672 8.672 7.538 1.134 RESID 360 (N): N 116.359 116.359 118.360 -2.001 RESID 360 (N): HA 4.575 4.575 4.490 0.085 RESID 360 (N): C 175.723 175.723 176.787 -1.064 RESID 360 (N): CA 54.215 54.215 55.775 -1.560 RESID 360 (N): CB 38.575 38.575 37.785 0.790 RESID 360 (N): H 8.454 8.454 8.641 -0.187 RESID 361 (S): N 115.734 115.734 117.146 -1.412 RESID 361 (S): HA 3.995 3.995 4.133 -0.138 RESID 361 (S): C 176.129 176.129 175.745 0.384 RESID 361 (S): CA 62.349 62.349 62.206 0.143 RESID 361 (S): CB 63.664 63.664 62.828 0.836 RESID 361 (S): H 7.617 7.617 7.553 0.064 RESID 362 (A): N 124.421 124.421 122.204 2.217 RESID 362 (A): HA 3.770 3.770 3.869 -0.099 RESID 362 (A): C 178.482 178.482 177.772 0.710 RESID 362 (A): CA 54.821 54.821 53.847 0.974 RESID 362 (A): CB 18.347 18.347 18.295 0.052 RESID 362 (A): H 6.868 6.868 7.587 -0.719 RESID 363 (K): N 122.319 122.319 117.583 4.736 RESID 363 (K): HA 2.913 2.913 4.077 -1.164 RESID 363 (K): C 180.669 180.669 179.730 0.939 RESID 363 (K): CA 59.567 59.567 58.828 0.739 RESID 363 (K): CB 31.563 31.563 32.431 -0.869 RESID 363 (K): H 8.317 8.317 7.356 0.961 RESID 364 (E): N 118.666 118.666 118.965 -0.299 RESID 364 (E): HA 4.015 4.015 4.113 -0.098 RESID 364 (E): C 176.609 176.609 178.112 -1.503 RESID 364 (E): CA 58.674 58.674 58.534 0.140 RESID 364 (E): CB 29.058 29.058 29.615 -0.557 RESID 364 (E): H 7.935 7.935 8.413 -0.478 RESID 365 (A): N 121.145 121.145 118.739 2.406 RESID 365 (A): HA 4.663 4.663 4.570 0.093 RESID 365 (A): C 177.688 177.688 175.854 1.834 RESID 365 (A): CA 50.931 50.931 50.754 0.177 RESID 365 (A): CB 18.566 18.566 20.174 -1.609 RESID 365 (A): H 7.049 7.049 7.966 -0.917 RESID 366 (D): N 121.103 121.103 116.781 4.322 RESID 366 (D): HA 4.338 4.338 4.175 0.163 RESID 366 (D): C 175.644 175.644 175.091 0.553 RESID 366 (D): CA 55.898 55.898 54.493 1.405 RESID 366 (D): CB 39.353 39.353 40.919 -1.567 RESID 366 (D): H 8.099 8.099 7.284 0.815 RESID 367 (Y): N 110.700 110.700 120.407 -9.707 RESID 367 (Y): HA 2.485 2.485 3.976 -1.491 RESID 367 (Y): C 174.307 174.307 176.246 -1.939 RESID 367 (Y): CA 61.064 61.064 58.741 2.323 RESID 367 (Y): CB 34.242 34.242 38.075 -3.833 RESID 367 (Y): H 8.364 8.364 8.828 -0.464 RESID 368 (F): N 111.305 111.305 115.538 -4.233 RESID 368 (F): HA 4.666 4.666 4.234 0.432 RESID 368 (F): C 177.162 177.162 175.998 1.164 RESID 368 (F): CA 56.561 56.561 59.064 -2.503 RESID 368 (F): CB 36.514 36.514 35.909 0.605 RESID 368 (F): H 7.666 7.666 7.679 -0.013 RESID 369 (G): N 106.300 106.300 105.375 0.925 RESID 369 (G): C 174.446 174.446 174.659 -0.213 RESID 369 (G): CA 45.780 45.780 45.069 0.710 RESID 369 (G): H 7.671 7.671 8.021 -0.350 RESID 370 (D): N 122.876 122.876 121.341 1.535 RESID 370 (D): HA 5.323 5.323 4.849 0.474 RESID 370 (D): C 176.360 176.360 176.327 0.033 RESID 370 (D): CA 53.322 53.322 53.523 -0.201 RESID 370 (D): CB 41.391 41.391 41.108 0.283 RESID 370 (D): H 8.331 8.331 8.086 0.245 RESID 371 (A): N 121.771 121.771 123.356 -1.585 RESID 371 (A): HA 3.600 3.600 3.793 -0.193 RESID 371 (A): C 179.111 179.111 178.815 0.296 RESID 371 (A): CA 56.038 56.038 54.540 1.498 RESID 371 (A): CB 17.942 17.942 18.254 -0.312 RESID 371 (A): H 8.282 8.282 8.355 -0.073 RESID 372 (D): N 116.273 116.273 117.814 -1.541 RESID 372 (D): HA 4.359 4.359 4.411 -0.052 RESID 372 (D): C 177.019 177.019 177.329 -0.310 RESID 372 (D): CA 55.832 55.832 56.599 -0.767 RESID 372 (D): CB 39.190 39.190 40.673 -1.483 RESID 372 (D): H 9.068 9.068 8.716 0.352 RESID 373 (K): N 120.180 120.180 116.342 3.838 RESID 373 (K): HA 4.723 4.723 4.641 0.082 RESID 373 (K): C 175.542 175.542 176.220 -0.678 RESID 373 (K): CA 54.787 54.787 55.190 -0.403 RESID 373 (K): CB 32.179 32.179 31.720 0.459 RESID 373 (K): H 8.050 8.050 7.809 0.241 RESID 374 (A): N 122.498 122.498 123.832 -1.334 RESID 374 (A): HA 3.068 3.068 4.108 -1.040 RESID 374 (A): C 177.781 177.781 179.175 -1.394 RESID 374 (A): CA 56.962 56.962 56.049 0.913 RESID 374 (A): CB 17.855 17.855 18.142 -0.287 RESID 374 (A): H 7.045 7.045 7.398 -0.353 RESID 375 (T): N 108.573 108.573 112.690 -4.117 RESID 375 (T): HA 4.044 4.044 4.024 0.020 RESID 375 (T): C 177.647 177.647 176.500 1.147 RESID 375 (T): CA 66.201 66.201 67.673 -1.472 RESID 375 (T): CB 68.334 68.334 68.044 0.290 RESID 375 (T): H 8.285 8.285 8.401 -0.116 RESID 376 (T): N 120.018 120.018 119.905 0.113 RESID 376 (T): HA 4.147 4.147 4.046 0.101 RESID 376 (T): C 175.499 175.499 176.648 -1.149 RESID 376 (T): CA 66.145 66.145 66.825 -0.680 RESID 376 (T): CB 69.382 69.382 68.394 0.988 RESID 376 (T): H 7.359 7.359 7.339 0.020 RESID 377 (I): N 122.319 122.319 122.475 -0.156 RESID 377 (I): HA 3.168 3.168 3.697 -0.529 RESID 377 (I): C 177.879 177.879 178.176 -0.297 RESID 377 (I): CA 67.070 67.070 65.763 1.307 RESID 377 (I): CB 38.257 38.257 37.778 0.479 RESID 377 (I): H 8.346 8.346 8.535 -0.189 RESID 378 (D): N 117.696 117.696 119.717 -2.021 RESID 378 (D): HA 4.739 4.739 4.389 0.350 RESID 378 (D): C 180.094 180.094 178.616 1.478 RESID 378 (D): CA 58.044 58.044 57.651 0.393 RESID 378 (D): CB 39.648 39.648 40.965 -1.317 RESID 378 (D): H 8.991 8.991 8.425 0.566 RESID 379 (E): N 121.956 121.956 119.984 1.972 RESID 379 (E): HA 4.174 4.174 3.964 0.210 RESID 379 (E): C 179.679 179.679 179.134 0.545 RESID 379 (E): CA 59.572 59.572 59.550 0.022 RESID 379 (E): CB 29.324 29.324 29.672 -0.348 RESID 379 (E): H 7.946 7.946 8.203 -0.257 RESID 380 (Q): N 120.733 120.733 119.070 1.663 RESID 380 (Q): HA 4.171 4.171 4.100 0.071 RESID 380 (Q): C 178.288 178.288 178.782 -0.494 RESID 380 (Q): CA 59.994 59.994 59.122 0.872 RESID 380 (Q): CB 29.566 29.566 29.049 0.517 RESID 380 (Q): H 8.357 8.357 8.359 -0.002 RESID 381 (V): N 120.353 120.353 118.732 1.621 RESID 381 (V): HA 3.536 3.536 3.662 -0.126 RESID 381 (V): C 178.220 178.220 178.194 0.026 RESID 381 (V): CA 67.557 67.557 66.048 1.509 RESID 381 (V): CB 31.349 31.349 30.559 0.790 RESID 381 (V): H 9.484 9.484 8.176 1.308 RESID 382 (G): N 106.926 106.926 108.931 -2.005 RESID 382 (G): C 174.843 174.843 176.203 -1.360 RESID 382 (G): CA 47.694 47.694 47.346 0.348 RESID 382 (G): H 8.169 8.169 7.921 0.248 RESID 383 (L): N 120.610 120.610 123.104 -2.494 RESID 383 (L): HA 4.151 4.151 4.024 0.127 RESID 383 (L): C 180.087 180.087 179.179 0.908 RESID 383 (L): CA 57.974 57.974 57.858 0.116 RESID 383 (L): CB 42.125 42.125 41.621 0.504 RESID 383 (L): H 7.568 7.568 8.246 -0.678 RESID 384 (I): N 120.213 120.213 120.140 0.073 RESID 384 (I): HA 3.416 3.416 3.657 -0.241 RESID 384 (I): C 178.310 178.310 178.569 -0.259 RESID 384 (I): CA 66.069 66.069 65.588 0.481 RESID 384 (I): CB 38.233 38.233 37.924 0.309 RESID 384 (I): H 8.057 8.057 8.137 -0.080 RESID 385 (V): N 115.546 115.546 114.404 1.142 RESID 385 (V): HA 3.560 3.560 3.645 -0.085 RESID 385 (V): C 177.921 177.921 177.069 0.852 RESID 385 (V): CA 66.702 66.702 65.287 1.415 RESID 385 (V): CB 31.565 31.565 31.698 -0.133 RESID 385 (V): H 8.672 8.672 8.103 0.569 RESID 386 (D): N 117.831 117.831 118.471 -0.640 RESID 386 (D): HA 4.571 4.571 4.590 -0.019 RESID 386 (D): C 177.238 177.238 177.462 -0.224 RESID 386 (D): CA 56.184 56.184 56.322 -0.138 RESID 386 (D): CB 40.632 40.632 41.461 -0.829 RESID 386 (D): H 7.988 7.988 8.318 -0.330 RESID 387 (S): N 114.761 114.761 113.467 1.294 RESID 387 (S): HA 4.577 4.577 4.452 0.125 RESID 387 (S): C 173.645 173.645 174.811 -1.166 RESID 387 (S): CA 59.694 59.694 60.125 -0.431 RESID 387 (S): CB 64.588 64.588 64.334 0.254 RESID 387 (S): H 7.755 7.755 7.810 -0.055 RESID 388 (L): N 121.610 121.610 122.799 -1.189 RESID 388 (L): HA 4.506 4.506 4.217 0.289 RESID 388 (L): C 177.071 177.071 175.907 1.164 RESID 388 (L): CA 54.490 54.490 55.158 -0.668 RESID 388 (L): CB 42.414 42.414 42.941 -0.527 RESID 388 (L): H 7.083 7.083 7.399 -0.316 RESID 389 (N): N 122.154 122.154 116.638 5.516 RESID 389 (N): HA 4.748 4.748 4.893 -0.145 RESID 389 (N): C 175.144 175.144 176.124 -0.980 RESID 389 (N): CA 51.898 51.898 51.850 0.048 RESID 389 (N): CB 37.762 37.762 41.566 -3.804 RESID 389 (N): H 9.587 9.587 7.844 1.743 RESID 390 (D): N 116.882 116.882 121.658 -4.776 RESID 390 (D): HA 4.288 4.288 4.263 0.025 RESID 390 (D): C 178.601 178.601 177.666 0.935 RESID 390 (D): CA 58.992 58.992 58.600 0.392 RESID 390 (D): CB 40.168 40.168 40.396 -0.228 RESID 390 (D): H 8.504 8.504 8.799 -0.295 RESID 391 (E): N 119.807 119.807 117.600 2.207 RESID 391 (E): HA 4.048 4.048 4.188 -0.140 RESID 391 (E): C 179.549 179.549 179.262 0.287 RESID 391 (E): CA 59.943 59.943 59.354 0.589 RESID 391 (E): CB 29.119 29.119 29.062 0.056 RESID 391 (E): H 8.318 8.318 8.844 -0.526 RESID 392 (E): N 121.747 121.747 121.133 0.614 RESID 392 (E): HA 4.151 4.151 4.164 -0.013 RESID 392 (E): C 180.544 180.544 179.088 1.456 RESID 392 (E): CA 58.307 58.307 59.206 -0.899 RESID 392 (E): CB 30.933 30.933 29.002 1.931 RESID 392 (E): H 8.709 8.709 7.599 1.110 RESID 393 (L): N 123.523 123.523 121.018 2.505 RESID 393 (L): HA 3.923 3.923 4.071 -0.148 RESID 393 (L): C 178.151 178.151 179.223 -1.072 RESID 393 (L): CA 58.642 58.642 57.864 0.778 RESID 393 (L): CB 42.304 42.304 41.462 0.843 RESID 393 (L): H 8.930 8.930 8.556 0.374 RESID 394 (V): N 118.071 118.071 118.877 -0.806 RESID 394 (V): HA 3.527 3.527 3.664 -0.137 RESID 394 (V): C 177.701 177.701 177.735 -0.034 RESID 394 (V): CA 66.494 66.494 65.588 0.906 RESID 394 (V): CB 32.103 32.103 31.154 0.949 RESID 394 (V): H 7.304 7.304 7.748 -0.444 RESID 395 (S): N 112.686 112.686 115.730 -3.044 RESID 395 (S): HA 4.238 4.238 4.152 0.086 RESID 395 (S): C 177.618 177.618 176.805 0.813 RESID 395 (S): CA 61.410 61.410 62.592 -1.182 RESID 395 (S): CB 63.002 63.002 63.022 -0.020 RESID 395 (S): H 7.906 7.906 8.172 -0.266 RESID 396 (T): N 118.003 118.003 114.378 3.625 RESID 396 (T): HA 3.767 3.767 4.083 -0.316 RESID 396 (T): C 175.404 175.404 176.359 -0.955 RESID 396 (T): CA 67.763 67.763 65.233 2.530 RESID 396 (T): CB 68.498 68.498 68.850 -0.352 RESID 396 (T): H 8.511 8.511 7.995 0.516 RESID 397 (A): N 123.373 123.373 125.272 -1.899 RESID 397 (A): HA 3.857 3.857 3.890 -0.033 RESID 397 (A): C 180.173 180.173 178.983 1.190 RESID 397 (A): CA 56.079 56.079 55.169 0.910 RESID 397 (A): CB 17.767 17.767 18.192 -0.425 RESID 397 (A): H 8.268 8.268 8.154 0.114 RESID 398 (D): N 118.963 118.963 117.645 1.318 RESID 398 (D): HA 4.382 4.382 4.234 0.148 RESID 398 (D): C 179.471 179.471 178.557 0.914 RESID 398 (D): CA 57.692 57.692 57.648 0.044 RESID 398 (D): CB 40.015 40.015 40.804 -0.789 RESID 398 (D): H 8.585 8.585 8.369 0.216 RESID 399 (K): N 120.591 120.591 118.247 2.344 RESID 399 (K): HA 4.050 4.050 4.066 -0.016 RESID 399 (K): C 180.082 180.082 179.009 1.073 RESID 399 (K): CA 60.001 60.001 58.974 1.027 RESID 399 (K): CB 34.080 34.080 32.418 1.662 RESID 399 (K): H 8.003 8.003 7.344 0.659 RESID 400 (I): N 120.602 120.602 119.917 0.685 RESID 400 (I): HA 3.687 3.687 3.774 -0.087 RESID 400 (I): C 177.770 177.770 177.871 -0.101 RESID 400 (I): CA 64.860 64.860 64.803 0.057 RESID 400 (I): CB 38.253 38.253 37.891 0.362 RESID 400 (I): H 7.877 7.877 7.910 -0.033 RESID 401 (K): N 120.036 120.036 118.455 1.581 RESID 401 (K): HA 4.032 4.032 4.136 -0.104 RESID 401 (K): C 178.423 178.423 178.514 -0.091 RESID 401 (K): CA 58.735 58.735 58.163 0.572 RESID 401 (K): CB 32.325 32.325 31.549 0.776 RESID 401 (K): H 8.260 8.260 7.829 0.431 RESID 402 (A): N 118.655 118.655 120.882 -2.227 RESID 402 (A): HA 4.205 4.205 4.259 -0.054 RESID 402 (A): C 177.949 177.949 178.116 -0.167 RESID 402 (A): CA 53.673 53.673 53.581 0.092 RESID 402 (A): CB 19.018 19.018 19.265 -0.247 RESID 402 (A): H 7.564 7.564 7.405 0.159 RESID 403 (N): N 113.964 113.964 117.108 -3.144 RESID 403 (N): HA 4.841 4.841 4.822 0.019 RESID 403 (N): C 174.866 174.866 175.158 -0.292 RESID 403 (N): CA 52.485 52.485 52.781 -0.296 RESID 403 (N): CB 37.659 37.659 39.201 -1.542 RESID 403 (N): H 7.397 7.397 7.653 -0.256 RESID 404 (A): N 131.057 131.057 126.567 4.490 RESID 404 (A): HA 4.160 4.160 4.371 -0.211 RESID 404 (A): C 180.575 180.575 178.636 1.939 RESID 404 (A): CA 56.271 56.271 54.478 1.793 RESID 404 (A): CB 18.357 18.357 19.015 -0.658 RESID 404 (A): H 9.143 9.143 8.510 0.633 RESID 405 (A): N 117.862 117.862 118.996 -1.134 RESID 405 (A): HA 4.362 4.362 4.286 0.076 RESID 405 (A): C 179.218 179.218 177.958 1.260 RESID 405 (A): CA 53.931 53.931 53.096 0.835 RESID 405 (A): CB 18.226 18.226 19.206 -0.980 RESID 405 (A): H 8.315 8.315 7.982 0.333 RESID 406 (G): N 106.895 106.895 105.932 0.963 RESID 406 (G): C 175.175 175.175 174.428 0.747 RESID 406 (G): CA 45.363 45.363 44.491 0.872 RESID 406 (G): H 7.908 7.908 7.613 0.295 RESID 407 (A): N 120.775 120.775 124.660 -3.885 RESID 407 (A): HA 3.971 3.971 4.021 -0.050 RESID 407 (A): C 177.879 177.879 178.605 -0.726 RESID 407 (A): CA 56.076 56.076 55.225 0.851 RESID 407 (A): CB 19.120 19.120 18.882 0.238 RESID 407 (A): H 7.574 7.574 7.549 0.025 RESID 408 (K): N 117.628 117.628 119.033 -1.405 RESID 408 (K): HA 3.352 3.352 3.922 -0.570 RESID 408 (K): C 178.064 178.064 178.261 -0.197 RESID 408 (K): CA 61.404 61.404 59.312 2.092 RESID 408 (K): CB 31.311 31.311 31.618 -0.307 RESID 408 (K): H 8.755 8.755 8.205 0.550 RESID 409 (E): N 116.005 116.005 118.268 -2.263 RESID 409 (E): HA 3.994 3.994 4.008 -0.014 RESID 409 (E): C 179.508 179.508 179.051 0.457 RESID 409 (E): CA 59.300 59.300 59.311 -0.011 RESID 409 (E): CB 28.978 28.978 29.146 -0.168 RESID 409 (E): H 7.708 7.708 8.131 -0.423 RESID 410 (V): N 120.216 120.216 120.235 -0.019 RESID 410 (V): HA 3.786 3.786 3.805 -0.019 RESID 410 (V): C 179.087 179.087 177.991 1.096 RESID 410 (V): CA 66.066 66.066 65.858 0.208 RESID 410 (V): CB 32.060 32.060 31.697 0.363 RESID 410 (V): H 7.494 7.494 7.633 -0.139 RESID 411 (L): N 121.293 121.293 121.064 0.229 RESID 411 (L): HA 3.871 3.871 3.715 0.156 RESID 411 (L): C 178.844 178.844 178.745 0.099 RESID 411 (L): CA 58.100 58.100 58.644 -0.544 RESID 411 (L): CB 42.047 42.047 40.678 1.369 RESID 411 (L): H 8.371 8.371 7.983 0.388 RESID 412 (K): N 119.536 119.536 118.062 1.474 RESID 412 (K): HA 4.206 4.206 3.931 0.275 RESID 412 (K): C 179.347 179.347 178.758 0.589 RESID 412 (K): CA 60.924 60.924 60.179 0.744 RESID 412 (K): CB 32.216 32.216 32.027 0.189 RESID 412 (K): H 8.818 8.818 8.703 0.115 RESID 413 (E): N 120.780 120.780 120.577 0.203 RESID 413 (E): HA 4.127 4.127 4.070 0.057 RESID 413 (E): C 179.469 179.469 178.977 0.492 RESID 413 (E): CA 59.720 59.720 59.496 0.224 RESID 413 (E): CB 29.021 29.021 29.407 -0.386 RESID 413 (E): H 7.882 7.882 7.647 0.235 RESID 414 (S): N 116.823 116.823 117.035 -0.212 RESID 414 (S): HA 3.765 3.765 4.068 -0.303 RESID 414 (S): C 176.091 176.091 176.631 -0.540 RESID 414 (S): CA 63.550 63.550 62.068 1.482 RESID 414 (S): CB 63.718 63.718 62.644 1.074 RESID 414 (S): H 8.296 8.296 8.406 -0.110 RESID 415 (A): N 123.230 123.230 124.942 -1.712 RESID 415 (A): HA 3.831 3.831 3.820 0.011 RESID 415 (A): C 177.963 177.963 179.035 -1.072 RESID 415 (A): CA 55.415 55.415 55.524 -0.109 RESID 415 (A): CB 19.432 19.432 18.169 1.263 RESID 415 (A): H 8.805 8.805 8.349 0.456 RESID 416 (K): N 117.753 117.753 118.231 -0.478 RESID 416 (K): HA 3.972 3.972 4.109 -0.137 RESID 416 (K): C 178.198 178.198 179.168 -0.970 RESID 416 (K): CA 59.817 59.817 58.876 0.941 RESID 416 (K): CB 32.247 32.247 32.124 0.123 RESID 416 (K): H 8.085 8.085 8.017 0.068 RESID 417 (T): N 114.597 114.597 116.879 -2.282 RESID 417 (T): HA 4.075 4.075 4.049 0.026 RESID 417 (T): C 177.541 177.541 177.021 0.520 RESID 417 (T): CA 66.473 66.473 66.865 -0.392 RESID 417 (T): CB 69.070 69.070 68.477 0.593 RESID 417 (T): H 7.923 7.923 7.936 -0.013 RESID 418 (I): N 124.160 124.160 122.375 1.785 RESID 418 (I): HA 3.662 3.662 3.813 -0.151 RESID 418 (I): C 178.114 178.114 177.932 0.182 RESID 418 (I): CA 65.626 65.626 65.309 0.316 RESID 418 (I): CB 38.297 38.297 37.798 0.499 RESID 418 (I): H 7.984 7.984 8.358 -0.374 RESID 419 (V): N 121.566 121.566 120.315 1.251 RESID 419 (V): HA 4.156 4.156 4.017 0.139 RESID 419 (V): C 181.424 181.424 178.634 2.790 RESID 419 (V): CA 65.808 65.808 65.695 0.112 RESID 419 (V): CB 31.892 31.892 30.893 0.999 RESID 419 (V): H 8.551 8.551 8.074 0.477 RESID 420 (D): N 123.788 123.788 120.006 3.782 RESID 420 (D): HA 4.477 4.477 4.436 0.041 RESID 420 (D): C 178.220 178.220 178.090 0.130 RESID 420 (D): CA 57.548 57.548 56.819 0.730 RESID 420 (D): CB 39.850 39.850 41.109 -1.259 RESID 420 (D): H 9.354 9.354 8.004 1.350 RESID 421 (S): N 111.960 111.960 113.233 -1.273 RESID 421 (S): HA 4.526 4.526 4.403 0.123 RESID 421 (S): C 175.345 175.345 175.843 -0.498 RESID 421 (S): CA 59.433 59.433 58.949 0.484 RESID 421 (S): CB 64.264 64.264 64.867 -0.603 RESID 421 (S): H 7.862 7.862 7.864 -0.002 RESID 422 (G): N 110.240 110.240 110.842 -0.602 RESID 422 (G): C 175.158 175.158 175.026 0.132 RESID 422 (G): CA 45.606 45.606 45.439 0.167 RESID 422 (G): H 8.063 8.063 7.632 0.431 RESID 423 (K): N 120.213 120.213 119.520 0.693 RESID 423 (K): HA 4.083 4.083 4.200 -0.117 RESID 423 (K): C 176.681 176.681 176.606 0.075 RESID 423 (K): CA 59.417 59.417 58.023 1.394 RESID 423 (K): CB 33.453 33.453 33.387 0.066 RESID 423 (K): H 7.992 7.992 8.244 -0.252 RESID 424 (L): N 114.357 114.357 120.117 -5.760 RESID 424 (L): HA 4.848 4.848 4.875 -0.027 RESID 424 (L): C 174.161 174.161 174.218 -0.057 RESID 424 (L): CA 52.225 52.225 51.518 0.707 RESID 424 (L): CB 46.075 46.075 43.781 2.294 RESID 424 (L): H 6.865 6.865 7.441 -0.576 RESID 425 (P): HA 4.650 4.650 4.643 0.007 RESID 425 (P): C 177.559 177.559 178.142 -0.583 RESID 425 (P): CA 61.643 61.643 62.675 -1.032 RESID 425 (P): CB 32.422 32.422 32.396 0.026 RESID 426 (S): N 117.043 117.043 118.540 -1.497 RESID 426 (S): HA 3.824 3.824 4.040 -0.216 RESID 426 (S): C 177.202 177.202 175.955 1.247 RESID 426 (S): CA 61.708 61.708 61.432 0.276 RESID 426 (S): CB 62.706 62.706 62.593 0.113 RESID 426 (S): H 8.999 8.999 8.675 0.324 RESID 427 (S): N 114.761 114.761 117.173 -2.412 RESID 427 (S): HA 4.112 4.112 4.277 -0.165 RESID 427 (S): C 176.526 176.526 175.924 0.602 RESID 427 (S): CA 60.650 60.650 61.587 -0.937 RESID 427 (S): CB 62.213 62.213 62.932 -0.719 RESID 427 (S): H 8.115 8.115 8.208 -0.093 RESID 428 (L): N 120.408 120.408 118.347 2.061 RESID 428 (L): HA 4.435 4.435 4.292 0.143 RESID 428 (L): C 176.698 176.698 176.760 -0.062 RESID 428 (L): CA 55.847 55.847 55.998 -0.151 RESID 428 (L): CB 42.586 42.586 41.620 0.966 RESID 428 (L): H 7.320 7.320 7.796 -0.476 RESID 429 (L): N 117.860 117.860 115.671 2.189 RESID 429 (L): HA 4.995 4.995 4.763 0.232 RESID 429 (L): C 178.320 178.320 177.351 0.969 RESID 429 (L): CA 52.672 52.672 53.573 -0.901 RESID 429 (L): CB 43.039 43.039 41.407 1.632 RESID 429 (L): H 7.325 7.325 7.459 -0.134 RESID 430 (S): N 112.664 112.664 116.278 -3.614 RESID 430 (S): HA 4.259 4.259 4.278 -0.019 RESID 430 (S): C 175.288 175.288 174.918 0.370 RESID 430 (S): CA 61.247 61.247 61.165 0.082 RESID 430 (S): CB 64.058 64.058 63.176 0.882 RESID 430 (S): H 6.990 6.990 7.733 -0.743 RESID 431 (Y): N 125.624 125.624 122.105 3.519 RESID 431 (Y): HA 4.060 4.060 4.261 -0.201 RESID 431 (Y): C 176.064 176.064 175.443 0.621 RESID 431 (Y): CA 61.449 61.449 60.125 1.324 RESID 431 (Y): CB 38.282 38.282 38.837 -0.555 RESID 431 (Y): H 10.433 10.433 7.978 2.455 RESID 432 (F): N 113.203 113.203 114.972 -1.769 RESID 432 (F): HA 4.314 4.314 4.249 0.065 RESID 432 (F): C 173.901 173.901 176.089 -2.188 RESID 432 (F): CA 59.810 59.810 60.544 -0.734 RESID 432 (F): CB 43.249 43.249 40.142 3.107 RESID 432 (F): H 7.955 7.955 7.556 0.399 N HA C CA CB H RESID 348 (K): 1.366 0.181 1.074 -0.185 0.195 0.822 RESID 349 (A): 0.568 -0.177 0.512 0.905 0.166 0.023 RESID 350 (A): -0.135 0.025 -0.799 -0.046 -0.057 0.488 RESID 351 (K): 0.472 0.345 -0.199 -0.074 0.371 -0.779 RESID 352 (K): -0.381 -0.023 0.893 0.616 0.208 0.312 RESID 353 (K): 0.933 -0.001 0.170 0.443 -0.026 0.492 RESID 354 (N): 1.948 0.070 -0.192 0.707 -0.098 -0.040 RESID 355 (K): -2.617 -0.104 -0.393 2.497 0.659 0.031 RESID 356 (R): 0.719 -0.272 -0.634 0.601 0.419 0.301 RESID 357 (A): -3.224 0.018 1.323 0.135 -0.154 0.158 RESID 358 (I): -0.705 -0.192 0.594 2.277 1.675 -0.173 RESID 359 (R): -0.340 -0.014 0.551 0.091 0.615 1.134 RESID 360 (N): -2.001 0.085 -1.064 -1.560 0.790 -0.187 RESID 361 (S): -1.412 -0.138 0.384 0.143 0.836 0.064 RESID 362 (A): 2.217 -0.099 0.710 0.974 0.052 -0.719 RESID 363 (K): 4.736 -1.164 0.939 0.739 -0.869 0.961 RESID 364 (E): -0.299 -0.098 -1.503 0.140 -0.557 -0.478 RESID 365 (A): 2.406 0.093 1.834 0.177 -1.609 -0.917 RESID 366 (D): 4.322 0.163 0.553 1.405 -1.567 0.815 RESID 367 (Y): -9.707 -1.491 -1.939 2.323 -3.833 -0.464 RESID 368 (F): -4.233 0.432 1.164 -2.503 0.605 -0.013 RESID 369 (G): 0.925 ----- -0.213 0.710 ----- -0.350 RESID 370 (D): 1.535 0.474 0.033 -0.201 0.283 0.245 RESID 371 (A): -1.585 -0.193 0.296 1.498 -0.312 -0.073 RESID 372 (D): -1.541 -0.052 -0.310 -0.767 -1.483 0.352 RESID 373 (K): 3.838 0.082 -0.678 -0.403 0.459 0.241 RESID 374 (A): -1.334 -1.040 -1.394 0.913 -0.287 -0.353 RESID 375 (T): -4.117 0.020 1.147 -1.472 0.290 -0.116 RESID 376 (T): 0.113 0.101 -1.149 -0.680 0.988 0.020 RESID 377 (I): -0.156 -0.529 -0.297 1.307 0.479 -0.189 RESID 378 (D): -2.021 0.350 1.478 0.393 -1.317 0.566 RESID 379 (E): 1.972 0.210 0.545 0.022 -0.348 -0.257 RESID 380 (Q): 1.663 0.071 -0.494 0.872 0.517 -0.002 RESID 381 (V): 1.621 -0.126 0.026 1.509 0.790 1.308 RESID 382 (G): -2.005 ----- -1.360 0.348 ----- 0.248 RESID 383 (L): -2.494 0.127 0.908 0.116 0.504 -0.678 RESID 384 (I): 0.073 -0.241 -0.259 0.481 0.309 -0.080 RESID 385 (V): 1.142 -0.085 0.852 1.415 -0.133 0.569 RESID 386 (D): -0.640 -0.019 -0.224 -0.138 -0.829 -0.330 RESID 387 (S): 1.294 0.125 -1.166 -0.431 0.254 -0.055 RESID 388 (L): -1.189 0.289 1.164 -0.668 -0.527 -0.316 RESID 389 (N): 5.516 -0.145 -0.980 0.048 -3.804 1.743 RESID 390 (D): -4.776 0.025 0.935 0.392 -0.228 -0.295 RESID 391 (E): 2.207 -0.140 0.287 0.589 0.056 -0.526 RESID 392 (E): 0.614 -0.013 1.456 -0.899 1.931 1.110 RESID 393 (L): 2.505 -0.148 -1.072 0.778 0.843 0.374 RESID 394 (V): -0.806 -0.137 -0.034 0.906 0.949 -0.444 RESID 395 (S): -3.044 0.086 0.813 -1.182 -0.020 -0.266 RESID 396 (T): 3.625 -0.316 -0.955 2.530 -0.352 0.516 RESID 397 (A): -1.899 -0.033 1.190 0.910 -0.425 0.114 RESID 398 (D): 1.318 0.148 0.914 0.044 -0.789 0.216 RESID 399 (K): 2.344 -0.016 1.073 1.027 1.662 0.659 RESID 400 (I): 0.685 -0.087 -0.101 0.057 0.362 -0.033 RESID 401 (K): 1.581 -0.104 -0.091 0.572 0.776 0.431 RESID 402 (A): -2.227 -0.054 -0.167 0.092 -0.247 0.159 RESID 403 (N): -3.144 0.019 -0.292 -0.296 -1.542 -0.256 RESID 404 (A): 4.490 -0.211 1.939 1.793 -0.658 0.633 RESID 405 (A): -1.134 0.076 1.260 0.835 -0.980 0.333 RESID 406 (G): 0.963 ----- 0.747 0.872 ----- 0.295 RESID 407 (A): -3.885 -0.050 -0.726 0.851 0.238 0.025 RESID 408 (K): -1.405 -0.570 -0.197 2.092 -0.307 0.550 RESID 409 (E): -2.263 -0.014 0.457 -0.011 -0.168 -0.423 RESID 410 (V): -0.019 -0.019 1.096 0.208 0.363 -0.139 RESID 411 (L): 0.229 0.156 0.099 -0.544 1.369 0.388 RESID 412 (K): 1.474 0.275 0.589 0.744 0.189 0.115 RESID 413 (E): 0.203 0.057 0.492 0.224 -0.386 0.235 RESID 414 (S): -0.212 -0.303 -0.540 1.482 1.074 -0.110 RESID 415 (A): -1.712 0.011 -1.072 -0.109 1.263 0.456 RESID 416 (K): -0.478 -0.137 -0.970 0.941 0.123 0.068 RESID 417 (T): -2.282 0.026 0.520 -0.392 0.593 -0.013 RESID 418 (I): 1.785 -0.151 0.182 0.316 0.499 -0.374 RESID 419 (V): 1.251 0.139 2.790 0.112 0.999 0.477 RESID 420 (D): 3.782 0.041 0.130 0.730 -1.259 1.350 RESID 421 (S): -1.273 0.123 -0.498 0.484 -0.603 -0.002 RESID 422 (G): -0.602 ----- 0.132 0.167 ----- 0.431 RESID 423 (K): 0.693 -0.117 0.075 1.394 0.066 -0.252 RESID 424 (L): -5.760 -0.027 -0.057 0.707 2.294 -0.576 RESID 425 (P): ----- 0.007 -0.583 -1.032 0.026 ----- RESID 426 (S): -1.497 -0.216 1.247 0.276 0.113 0.324 RESID 427 (S): -2.412 -0.165 0.602 -0.937 -0.719 -0.093 RESID 428 (L): 2.061 0.143 -0.062 -0.151 0.966 -0.476 RESID 429 (L): 2.189 0.232 0.969 -0.901 1.632 -0.134 RESID 430 (S): -3.614 -0.019 0.370 0.082 0.882 -0.743 RESID 431 (Y): 3.519 -0.201 0.621 1.324 -0.555 2.455 RESID 432 (F): -1.769 0.065 -2.188 -0.734 3.107 0.399 DATA CS_STAT_INFO N RMS: 2.553 ppm Count: 85 Average Difference: 0.182 +/- 2.562 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 82 Average Difference: 0.061 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 86 Average Difference: -0.171 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 86 Average Difference: -0.388 +/- 0.934 ppm DATA CS_STAT_INFO CB RMS: 1.061 ppm Count: 82 Average Difference: -0.093 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 85 Average Difference: -0.123 +/- 0.570 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 116.916 -0.175 RESID 347 (S): HA 4.355 4.355 4.639 -0.284 RESID 347 (S): C 176.272 176.272 174.784 1.488 RESID 347 (S): CA 59.651 59.651 57.864 1.788 RESID 347 (S): CB 63.231 63.231 65.193 -1.962 RESID 347 (S): H 8.311 8.311 8.280 0.031 RESID 348 (K): N 124.398 124.398 123.610 0.788 RESID 348 (K): HA 4.142 4.142 4.186 -0.044 RESID 348 (K): C 178.743 178.743 177.939 0.804 RESID 348 (K): CA 59.304 59.304 58.220 1.084 RESID 348 (K): CB 32.301 32.301 32.540 -0.239 RESID 348 (K): H 8.611 8.611 8.500 0.111 RESID 349 (A): N 122.494 122.494 122.859 -0.365 RESID 349 (A): HA 4.137 4.137 4.210 -0.073 RESID 349 (A): C 179.869 179.869 179.661 0.208 RESID 349 (A): CA 54.811 54.811 54.490 0.321 RESID 349 (A): CB 18.284 18.284 17.856 0.428 RESID 349 (A): H 8.245 8.245 8.428 -0.183 RESID 350 (A): N 121.576 121.576 121.942 -0.366 RESID 350 (A): HA 4.136 4.136 4.132 0.004 RESID 350 (A): C 178.743 178.743 179.734 -0.991 RESID 350 (A): CA 54.632 54.632 54.869 -0.237 RESID 350 (A): CB 18.299 18.299 18.319 -0.020 RESID 350 (A): H 8.014 8.014 8.235 -0.221 RESID 351 (K): N 119.618 119.618 118.857 0.761 RESID 351 (K): HA 4.196 4.196 4.283 -0.087 RESID 351 (K): C 178.485 178.485 179.230 -0.745 RESID 351 (K): CA 60.014 60.014 59.261 0.753 RESID 351 (K): CB 32.511 32.511 32.314 0.197 RESID 351 (K): H 7.831 7.831 7.921 -0.090 RESID 352 (K): N 118.080 118.080 119.554 -1.474 RESID 352 (K): HA 3.958 3.958 4.009 -0.051 RESID 352 (K): C 179.564 179.564 178.821 0.743 RESID 352 (K): CA 60.092 60.092 59.642 0.450 RESID 352 (K): CB 32.550 32.550 32.385 0.165 RESID 352 (K): H 7.905 7.905 7.831 0.074 RESID 353 (K): N 119.878 119.878 119.721 0.157 RESID 353 (K): HA 4.023 4.023 4.020 0.003 RESID 353 (K): C 179.270 179.270 178.589 0.681 RESID 353 (K): CA 59.806 59.806 59.187 0.619 RESID 353 (K): CB 32.324 32.324 32.151 0.173 RESID 353 (K): H 7.934 7.934 7.908 0.026 RESID 354 (N): N 119.780 119.780 117.962 1.818 RESID 354 (N): HA 4.557 4.557 4.361 0.196 RESID 354 (N): C 177.395 177.395 177.344 0.051 RESID 354 (N): CA 56.167 56.167 56.395 -0.228 RESID 354 (N): CB 37.928 37.928 38.344 -0.416 RESID 354 (N): H 8.524 8.524 8.560 -0.036 RESID 355 (K): N 118.850 118.850 119.308 -0.458 RESID 355 (K): HA 3.820 3.820 3.948 -0.128 RESID 355 (K): C 178.266 178.266 178.703 -0.437 RESID 355 (K): CA 61.698 61.698 59.502 2.196 RESID 355 (K): CB 33.000 33.000 31.958 1.042 RESID 355 (K): H 8.599 8.599 7.672 0.927 RESID 356 (R): N 118.226 118.226 119.811 -1.585 RESID 356 (R): HA 3.940 3.940 4.034 -0.094 RESID 356 (R): C 177.676 177.676 177.966 -0.290 RESID 356 (R): CA 59.316 59.316 58.989 0.327 RESID 356 (R): CB 30.266 30.266 30.037 0.229 RESID 356 (R): H 7.809 7.809 7.675 0.134 RESID 357 (A): N 120.780 120.780 122.903 -2.123 RESID 357 (A): HA 4.104 4.104 4.063 0.041 RESID 357 (A): C 181.157 181.157 179.913 1.244 RESID 357 (A): CA 55.118 55.118 55.043 0.075 RESID 357 (A): CB 18.064 18.064 18.257 -0.193 RESID 357 (A): H 8.155 8.155 8.169 -0.014 RESID 358 (I): N 116.468 116.468 117.357 -0.889 RESID 358 (I): HA 3.590 3.590 3.727 -0.137 RESID 358 (I): C 179.458 179.458 178.011 1.447 RESID 358 (I): CA 65.775 65.775 63.039 2.736 RESID 358 (I): CB 38.592 38.592 36.628 1.964 RESID 358 (I): H 7.929 7.929 8.231 -0.302 RESID 359 (R): N 119.937 119.937 120.059 -0.122 RESID 359 (R): HA 3.998 3.998 4.020 -0.022 RESID 359 (R): C 179.124 179.124 179.101 0.023 RESID 359 (R): CA 60.029 60.029 59.679 0.350 RESID 359 (R): CB 30.576 30.576 29.764 0.812 RESID 359 (R): H 8.672 8.672 7.531 1.141 RESID 360 (N): N 116.359 116.359 118.231 -1.872 RESID 360 (N): HA 4.575 4.575 4.481 0.094 RESID 360 (N): C 175.723 175.723 176.820 -1.097 RESID 360 (N): CA 54.215 54.215 55.243 -1.028 RESID 360 (N): CB 38.575 38.575 37.667 0.908 RESID 360 (N): H 8.454 8.454 8.337 0.117 RESID 361 (S): N 115.734 115.734 116.921 -1.187 RESID 361 (S): HA 3.995 3.995 4.048 -0.053 RESID 361 (S): C 176.129 176.129 176.006 0.123 RESID 361 (S): CA 62.349 62.349 62.319 0.030 RESID 361 (S): CB 63.664 63.664 62.738 0.926 RESID 361 (S): H 7.617 7.617 7.825 -0.208 RESID 362 (A): N 124.421 124.421 123.548 0.873 RESID 362 (A): HA 3.770 3.770 3.671 0.099 RESID 362 (A): C 178.482 178.482 177.843 0.639 RESID 362 (A): CA 54.821 54.821 54.098 0.723 RESID 362 (A): CB 18.347 18.347 18.073 0.274 RESID 362 (A): H 6.868 6.868 7.548 -0.680 RESID 363 (K): N 122.319 122.319 116.482 5.837 RESID 363 (K): HA 2.913 2.913 4.003 -1.090 RESID 363 (K): C 180.669 180.669 179.210 1.459 RESID 363 (K): CA 59.567 59.567 58.784 0.783 RESID 363 (K): CB 31.563 31.563 32.453 -0.890 RESID 363 (K): H 8.317 8.317 7.228 1.089 RESID 364 (E): N 118.666 118.666 117.893 0.773 RESID 364 (E): HA 4.015 4.015 4.189 -0.174 RESID 364 (E): C 176.609 176.609 178.153 -1.544 RESID 364 (E): CA 58.674 58.674 58.396 0.278 RESID 364 (E): CB 29.058 29.058 29.700 -0.642 RESID 364 (E): H 7.935 7.935 8.341 -0.406 RESID 365 (A): N 121.145 121.145 119.894 1.251 RESID 365 (A): HA 4.663 4.663 4.523 0.140 RESID 365 (A): C 177.688 177.688 175.749 1.939 RESID 365 (A): CA 50.931 50.931 50.901 0.030 RESID 365 (A): CB 18.566 18.566 19.909 -1.343 RESID 365 (A): H 7.049 7.049 7.797 -0.748 RESID 366 (D): N 121.103 121.103 117.157 3.946 RESID 366 (D): HA 4.338 4.338 4.226 0.112 RESID 366 (D): C 175.644 175.644 174.778 0.866 RESID 366 (D): CA 55.898 55.898 54.635 1.264 RESID 366 (D): CB 39.353 39.353 40.760 -1.407 RESID 366 (D): H 8.099 8.099 7.254 0.845 RESID 367 (Y): N 110.700 110.700 120.249 -9.549 RESID 367 (Y): HA 2.485 2.485 3.985 -1.500 RESID 367 (Y): C 174.307 174.307 176.303 -1.996 RESID 367 (Y): CA 61.064 61.064 58.436 2.628 RESID 367 (Y): CB 34.242 34.242 38.177 -3.935 RESID 367 (Y): H 8.364 8.364 8.855 -0.491 RESID 368 (F): N 111.305 111.305 115.677 -4.372 RESID 368 (F): HA 4.666 4.666 4.207 0.459 RESID 368 (F): C 177.162 177.162 175.894 1.268 RESID 368 (F): CA 56.561 56.561 59.139 -2.578 RESID 368 (F): CB 36.514 36.514 35.761 0.753 RESID 368 (F): H 7.666 7.666 8.048 -0.382 RESID 369 (G): N 106.300 106.300 105.539 0.761 RESID 369 (G): C 174.446 174.446 174.590 -0.144 RESID 369 (G): CA 45.780 45.780 45.122 0.658 RESID 369 (G): H 7.671 7.671 8.158 -0.487 RESID 370 (D): N 122.876 122.876 120.606 2.270 RESID 370 (D): HA 5.323 5.323 4.876 0.447 RESID 370 (D): C 176.360 176.360 176.372 -0.012 RESID 370 (D): CA 53.322 53.322 53.690 -0.368 RESID 370 (D): CB 41.391 41.391 41.682 -0.291 RESID 370 (D): H 8.331 8.331 8.063 0.268 RESID 371 (A): N 121.771 121.771 123.183 -1.412 RESID 371 (A): HA 3.600 3.600 3.817 -0.217 RESID 371 (A): C 179.111 179.111 178.545 0.566 RESID 371 (A): CA 56.038 56.038 54.811 1.227 RESID 371 (A): CB 17.942 17.942 18.565 -0.623 RESID 371 (A): H 8.282 8.282 8.387 -0.105 RESID 372 (D): N 116.273 116.273 116.948 -0.675 RESID 372 (D): HA 4.359 4.359 4.463 -0.104 RESID 372 (D): C 177.019 177.019 177.170 -0.151 RESID 372 (D): CA 55.832 55.832 56.359 -0.527 RESID 372 (D): CB 39.190 39.190 40.755 -1.565 RESID 372 (D): H 9.068 9.068 8.463 0.605 RESID 373 (K): N 120.180 120.180 118.774 1.406 RESID 373 (K): HA 4.723 4.723 4.462 0.261 RESID 373 (K): C 175.542 175.542 176.159 -0.617 RESID 373 (K): CA 54.787 54.787 54.856 -0.069 RESID 373 (K): CB 32.179 32.179 32.498 -0.320 RESID 373 (K): H 8.050 8.050 7.860 0.190 RESID 374 (A): N 122.498 122.498 123.267 -0.769 RESID 374 (A): HA 3.068 3.068 4.044 -0.976 RESID 374 (A): C 177.781 177.781 178.857 -1.076 RESID 374 (A): CA 56.962 56.962 56.269 0.693 RESID 374 (A): CB 17.855 17.855 17.868 -0.013 RESID 374 (A): H 7.045 7.045 7.340 -0.295 RESID 375 (T): N 108.573 108.573 111.128 -2.555 RESID 375 (T): HA 4.044 4.044 4.038 0.006 RESID 375 (T): C 177.647 177.647 176.478 1.169 RESID 375 (T): CA 66.201 66.201 66.202 -0.001 RESID 375 (T): CB 68.334 68.334 68.281 0.053 RESID 375 (T): H 8.285 8.285 8.497 -0.212 RESID 376 (T): N 120.018 120.018 118.796 1.222 RESID 376 (T): HA 4.147 4.147 4.117 0.030 RESID 376 (T): C 175.499 175.499 176.490 -0.991 RESID 376 (T): CA 66.145 66.145 66.676 -0.531 RESID 376 (T): CB 69.382 69.382 68.550 0.832 RESID 376 (T): H 7.359 7.359 7.538 -0.179 RESID 377 (I): N 122.319 122.319 123.702 -1.383 RESID 377 (I): HA 3.168 3.168 3.834 -0.666 RESID 377 (I): C 177.879 177.879 178.120 -0.241 RESID 377 (I): CA 67.070 67.070 65.625 1.445 RESID 377 (I): CB 38.257 38.257 37.633 0.624 RESID 377 (I): H 8.346 8.346 8.558 -0.212 RESID 378 (D): N 117.696 117.696 119.600 -1.904 RESID 378 (D): HA 4.739 4.739 4.311 0.428 RESID 378 (D): C 180.094 180.094 178.706 1.388 RESID 378 (D): CA 58.044 58.044 58.386 -0.342 RESID 378 (D): CB 39.648 39.648 40.464 -0.816 RESID 378 (D): H 8.991 8.991 8.618 0.373 RESID 379 (E): N 121.956 121.956 120.775 1.181 RESID 379 (E): HA 4.174 4.174 3.971 0.203 RESID 379 (E): C 179.679 179.679 178.945 0.734 RESID 379 (E): CA 59.572 59.572 59.517 0.055 RESID 379 (E): CB 29.324 29.324 29.679 -0.355 RESID 379 (E): H 7.946 7.946 7.872 0.074 RESID 380 (Q): N 120.733 120.733 119.112 1.621 RESID 380 (Q): HA 4.171 4.171 4.101 0.070 RESID 380 (Q): C 178.288 178.288 178.861 -0.573 RESID 380 (Q): CA 59.994 59.994 58.991 1.003 RESID 380 (Q): CB 29.566 29.566 29.240 0.326 RESID 380 (Q): H 8.357 8.357 8.282 0.075 RESID 381 (V): N 120.353 120.353 119.432 0.921 RESID 381 (V): HA 3.536 3.536 3.574 -0.038 RESID 381 (V): C 178.220 178.220 178.224 -0.004 RESID 381 (V): CA 67.557 67.557 66.538 1.019 RESID 381 (V): CB 31.349 31.349 30.836 0.513 RESID 381 (V): H 9.484 9.484 8.672 0.812 RESID 382 (G): N 106.926 106.926 107.604 -0.678 RESID 382 (G): C 174.843 174.843 176.388 -1.545 RESID 382 (G): CA 47.694 47.694 47.125 0.569 RESID 382 (G): H 8.169 8.169 8.035 0.134 RESID 383 (L): N 120.610 120.610 122.612 -2.002 RESID 383 (L): HA 4.151 4.151 4.025 0.126 RESID 383 (L): C 180.087 180.087 178.949 1.138 RESID 383 (L): CA 57.974 57.974 57.483 0.491 RESID 383 (L): CB 42.125 42.125 41.751 0.374 RESID 383 (L): H 7.568 7.568 7.831 -0.263 RESID 384 (I): N 120.213 120.213 119.831 0.382 RESID 384 (I): HA 3.416 3.416 3.592 -0.176 RESID 384 (I): C 178.310 178.310 178.523 -0.213 RESID 384 (I): CA 66.069 66.069 65.458 0.611 RESID 384 (I): CB 38.233 38.233 37.639 0.594 RESID 384 (I): H 8.057 8.057 8.089 -0.032 RESID 385 (V): N 115.546 115.546 115.824 -0.278 RESID 385 (V): HA 3.560 3.560 3.648 -0.088 RESID 385 (V): C 177.921 177.921 177.765 0.156 RESID 385 (V): CA 66.702 66.702 65.630 1.072 RESID 385 (V): CB 31.565 31.565 31.467 0.098 RESID 385 (V): H 8.672 8.672 8.075 0.597 RESID 386 (D): N 117.831 117.831 120.321 -2.490 RESID 386 (D): HA 4.571 4.571 4.517 0.054 RESID 386 (D): C 177.238 177.238 177.348 -0.110 RESID 386 (D): CA 56.184 56.184 56.359 -0.176 RESID 386 (D): CB 40.632 40.632 41.263 -0.631 RESID 386 (D): H 7.988 7.988 7.980 0.008 RESID 387 (S): N 114.761 114.761 113.512 1.249 RESID 387 (S): HA 4.577 4.577 4.542 0.035 RESID 387 (S): C 173.645 173.645 174.163 -0.518 RESID 387 (S): CA 59.694 59.694 58.738 0.956 RESID 387 (S): CB 64.588 64.588 63.561 1.027 RESID 387 (S): H 7.755 7.755 7.613 0.142 RESID 388 (L): N 121.610 121.610 120.038 1.572 RESID 388 (L): HA 4.506 4.506 4.429 0.077 RESID 388 (L): C 177.071 177.071 175.072 1.999 RESID 388 (L): CA 54.490 54.490 53.585 0.905 RESID 388 (L): CB 42.414 42.414 44.214 -1.800 RESID 388 (L): H 7.083 7.083 7.105 -0.022 RESID 389 (N): N 122.154 122.154 116.186 5.968 RESID 389 (N): HA 4.748 4.748 4.845 -0.097 RESID 389 (N): C 175.144 175.144 175.219 -0.075 RESID 389 (N): CA 51.898 51.898 51.615 0.283 RESID 389 (N): CB 37.762 37.762 40.238 -2.476 RESID 389 (N): H 9.587 9.587 8.098 1.489 RESID 390 (D): N 116.882 116.882 120.082 -3.200 RESID 390 (D): HA 4.288 4.288 4.249 0.039 RESID 390 (D): C 178.601 178.601 178.039 0.562 RESID 390 (D): CA 58.992 58.992 58.816 0.176 RESID 390 (D): CB 40.168 40.168 40.771 -0.603 RESID 390 (D): H 8.504 8.504 8.851 -0.347 RESID 391 (E): N 119.807 119.807 117.780 2.027 RESID 391 (E): HA 4.048 4.048 4.032 0.016 RESID 391 (E): C 179.549 179.549 178.616 0.933 RESID 391 (E): CA 59.943 59.943 58.941 1.002 RESID 391 (E): CB 29.119 29.119 29.454 -0.335 RESID 391 (E): H 8.318 8.318 8.673 -0.355 RESID 392 (E): N 121.747 121.747 120.018 1.729 RESID 392 (E): HA 4.151 4.151 4.156 -0.005 RESID 392 (E): C 180.544 180.544 178.973 1.571 RESID 392 (E): CA 58.307 58.307 58.480 -0.173 RESID 392 (E): CB 30.933 30.933 29.206 1.727 RESID 392 (E): H 8.709 8.709 7.862 0.847 RESID 393 (L): N 123.523 123.523 120.912 2.611 RESID 393 (L): HA 3.923 3.923 4.078 -0.155 RESID 393 (L): C 178.151 178.151 179.429 -1.278 RESID 393 (L): CA 58.642 58.642 57.999 0.643 RESID 393 (L): CB 42.304 42.304 41.674 0.630 RESID 393 (L): H 8.930 8.930 7.793 1.137 RESID 394 (V): N 118.071 118.071 118.228 -0.157 RESID 394 (V): HA 3.527 3.527 3.499 0.028 RESID 394 (V): C 177.701 177.701 177.797 -0.096 RESID 394 (V): CA 66.494 66.494 67.023 -0.529 RESID 394 (V): CB 32.103 32.103 31.134 0.969 RESID 394 (V): H 7.304 7.304 7.775 -0.471 RESID 395 (S): N 112.686 112.686 115.292 -2.606 RESID 395 (S): HA 4.238 4.238 4.151 0.087 RESID 395 (S): C 177.618 177.618 176.757 0.861 RESID 395 (S): CA 61.410 61.410 61.909 -0.499 RESID 395 (S): CB 63.002 63.002 62.933 0.069 RESID 395 (S): H 7.906 7.906 7.797 0.109 RESID 396 (T): N 118.003 118.003 114.953 3.050 RESID 396 (T): HA 3.767 3.767 4.042 -0.275 RESID 396 (T): C 175.404 175.404 176.555 -1.151 RESID 396 (T): CA 67.763 67.763 65.308 2.455 RESID 396 (T): CB 68.498 68.498 68.867 -0.368 RESID 396 (T): H 8.511 8.511 8.257 0.254 RESID 397 (A): N 123.373 123.373 124.949 -1.576 RESID 397 (A): HA 3.857 3.857 3.896 -0.039 RESID 397 (A): C 180.173 180.173 179.050 1.123 RESID 397 (A): CA 56.079 56.079 55.239 0.841 RESID 397 (A): CB 17.767 17.767 18.282 -0.515 RESID 397 (A): H 8.268 8.268 8.293 -0.025 RESID 398 (D): N 118.963 118.963 117.963 1.000 RESID 398 (D): HA 4.382 4.382 4.332 0.050 RESID 398 (D): C 179.471 179.471 178.714 0.757 RESID 398 (D): CA 57.692 57.692 57.324 0.368 RESID 398 (D): CB 40.015 40.015 40.976 -0.961 RESID 398 (D): H 8.585 8.585 8.384 0.201 RESID 399 (K): N 120.591 120.591 118.581 2.010 RESID 399 (K): HA 4.050 4.050 4.116 -0.066 RESID 399 (K): C 180.082 180.082 179.015 1.067 RESID 399 (K): CA 60.001 60.001 58.591 1.410 RESID 399 (K): CB 34.080 34.080 32.167 1.913 RESID 399 (K): H 8.003 8.003 7.694 0.309 RESID 400 (I): N 120.602 120.602 120.429 0.173 RESID 400 (I): HA 3.687 3.687 3.776 -0.089 RESID 400 (I): C 177.770 177.770 177.946 -0.176 RESID 400 (I): CA 64.860 64.860 64.591 0.270 RESID 400 (I): CB 38.253 38.253 37.872 0.381 RESID 400 (I): H 7.877 7.877 7.687 0.190 RESID 401 (K): N 120.036 120.036 119.031 1.005 RESID 401 (K): HA 4.032 4.032 4.131 -0.099 RESID 401 (K): C 178.423 178.423 178.567 -0.144 RESID 401 (K): CA 58.735 58.735 58.345 0.390 RESID 401 (K): CB 32.325 32.325 31.661 0.664 RESID 401 (K): H 8.260 8.260 7.730 0.530 RESID 402 (A): N 118.655 118.655 120.829 -2.174 RESID 402 (A): HA 4.205 4.205 4.232 -0.027 RESID 402 (A): C 177.949 177.949 177.980 -0.031 RESID 402 (A): CA 53.673 53.673 53.874 -0.201 RESID 402 (A): CB 19.018 19.018 19.367 -0.349 RESID 402 (A): H 7.564 7.564 7.658 -0.094 RESID 403 (N): N 113.964 113.964 117.073 -3.109 RESID 403 (N): HA 4.841 4.841 4.820 0.021 RESID 403 (N): C 174.866 174.866 174.942 -0.076 RESID 403 (N): CA 52.485 52.485 53.008 -0.523 RESID 403 (N): CB 37.659 37.659 39.244 -1.585 RESID 403 (N): H 7.397 7.397 7.935 -0.538 RESID 404 (A): N 131.057 131.057 127.353 3.704 RESID 404 (A): HA 4.160 4.160 4.409 -0.249 RESID 404 (A): C 180.575 180.575 178.878 1.697 RESID 404 (A): CA 56.271 56.271 54.730 1.541 RESID 404 (A): CB 18.357 18.357 19.011 -0.654 RESID 404 (A): H 9.143 9.143 8.824 0.319 RESID 405 (A): N 117.862 117.862 120.047 -2.185 RESID 405 (A): HA 4.362 4.362 4.284 0.078 RESID 405 (A): C 179.218 179.218 178.774 0.444 RESID 405 (A): CA 53.931 53.931 53.523 0.408 RESID 405 (A): CB 18.226 18.226 18.963 -0.737 RESID 405 (A): H 8.315 8.315 8.110 0.205 RESID 406 (G): N 106.895 106.895 105.910 0.985 RESID 406 (G): C 175.175 175.175 174.236 0.939 RESID 406 (G): CA 45.363 45.363 43.972 1.391 RESID 406 (G): H 7.908 7.908 8.089 -0.181 RESID 407 (A): N 120.775 120.775 124.189 -3.414 RESID 407 (A): HA 3.971 3.971 4.107 -0.136 RESID 407 (A): C 177.879 177.879 178.685 -0.806 RESID 407 (A): CA 56.076 56.076 55.004 1.072 RESID 407 (A): CB 19.120 19.120 18.911 0.209 RESID 407 (A): H 7.574 7.574 7.392 0.182 RESID 408 (K): N 117.628 117.628 119.240 -1.612 RESID 408 (K): HA 3.352 3.352 3.945 -0.593 RESID 408 (K): C 178.064 178.064 177.985 0.079 RESID 408 (K): CA 61.404 61.404 59.580 1.824 RESID 408 (K): CB 31.311 31.311 31.574 -0.263 RESID 408 (K): H 8.755 8.755 8.182 0.573 RESID 409 (E): N 116.005 116.005 118.541 -2.536 RESID 409 (E): HA 3.994 3.994 4.064 -0.070 RESID 409 (E): C 179.508 179.508 178.564 0.944 RESID 409 (E): CA 59.300 59.300 59.030 0.270 RESID 409 (E): CB 28.978 28.978 28.617 0.361 RESID 409 (E): H 7.708 7.708 8.019 -0.311 RESID 410 (V): N 120.216 120.216 120.886 -0.670 RESID 410 (V): HA 3.786 3.786 3.715 0.071 RESID 410 (V): C 179.087 179.087 178.339 0.748 RESID 410 (V): CA 66.066 66.066 66.482 -0.416 RESID 410 (V): CB 32.060 32.060 31.343 0.717 RESID 410 (V): H 7.494 7.494 7.665 -0.171 RESID 411 (L): N 121.293 121.293 120.043 1.250 RESID 411 (L): HA 3.871 3.871 3.782 0.089 RESID 411 (L): C 178.844 178.844 178.761 0.083 RESID 411 (L): CA 58.100 58.100 58.378 -0.278 RESID 411 (L): CB 42.047 42.047 40.779 1.268 RESID 411 (L): H 8.371 8.371 7.633 0.738 RESID 412 (K): N 119.536 119.536 119.013 0.523 RESID 412 (K): HA 4.206 4.206 4.034 0.172 RESID 412 (K): C 179.347 179.347 179.388 -0.041 RESID 412 (K): CA 60.924 60.924 60.084 0.840 RESID 412 (K): CB 32.216 32.216 32.135 0.081 RESID 412 (K): H 8.818 8.818 8.543 0.275 RESID 413 (E): N 120.780 120.780 119.497 1.283 RESID 413 (E): HA 4.127 4.127 4.169 -0.042 RESID 413 (E): C 179.469 179.469 179.017 0.452 RESID 413 (E): CA 59.720 59.720 59.072 0.648 RESID 413 (E): CB 29.021 29.021 29.185 -0.164 RESID 413 (E): H 7.882 7.882 7.998 -0.116 RESID 414 (S): N 116.823 116.823 115.862 0.961 RESID 414 (S): HA 3.765 3.765 4.197 -0.432 RESID 414 (S): C 176.091 176.091 176.367 -0.276 RESID 414 (S): CA 63.550 63.550 61.064 2.486 RESID 414 (S): CB 63.718 63.718 62.615 1.103 RESID 414 (S): H 8.296 8.296 8.110 0.186 RESID 415 (A): N 123.230 123.230 123.867 -0.637 RESID 415 (A): HA 3.831 3.831 3.897 -0.066 RESID 415 (A): C 177.963 177.963 179.033 -1.070 RESID 415 (A): CA 55.415 55.415 55.482 -0.067 RESID 415 (A): CB 19.432 19.432 18.231 1.201 RESID 415 (A): H 8.805 8.805 8.503 0.302 RESID 416 (K): N 117.753 117.753 118.551 -0.798 RESID 416 (K): HA 3.972 3.972 4.082 -0.110 RESID 416 (K): C 178.198 178.198 178.953 -0.755 RESID 416 (K): CA 59.817 59.817 58.919 0.898 RESID 416 (K): CB 32.247 32.247 31.922 0.325 RESID 416 (K): H 8.085 8.085 7.619 0.466 RESID 417 (T): N 114.597 114.597 116.970 -2.373 RESID 417 (T): HA 4.075 4.075 4.082 -0.007 RESID 417 (T): C 177.541 177.541 176.475 1.066 RESID 417 (T): CA 66.473 66.473 66.905 -0.432 RESID 417 (T): CB 69.070 69.070 68.379 0.691 RESID 417 (T): H 7.923 7.923 7.740 0.183 RESID 418 (I): N 124.160 124.160 122.703 1.457 RESID 418 (I): HA 3.662 3.662 3.729 -0.067 RESID 418 (I): C 178.114 178.114 177.913 0.201 RESID 418 (I): CA 65.626 65.626 66.006 -0.380 RESID 418 (I): CB 38.297 38.297 37.747 0.550 RESID 418 (I): H 7.984 7.984 8.057 -0.073 RESID 419 (V): N 121.566 121.566 120.661 0.905 RESID 419 (V): HA 4.156 4.156 4.085 0.071 RESID 419 (V): C 181.424 181.424 178.458 2.966 RESID 419 (V): CA 65.808 65.808 65.314 0.494 RESID 419 (V): CB 31.892 31.892 32.150 -0.258 RESID 419 (V): H 8.551 8.551 8.195 0.356 RESID 420 (D): N 123.788 123.788 120.972 2.816 RESID 420 (D): HA 4.477 4.477 4.477 -0.000 RESID 420 (D): C 178.220 178.220 177.537 0.683 RESID 420 (D): CA 57.548 57.548 56.627 0.921 RESID 420 (D): CB 39.850 39.850 40.895 -1.045 RESID 420 (D): H 9.354 9.354 8.450 0.904 RESID 421 (S): N 111.960 111.960 112.462 -0.502 RESID 421 (S): HA 4.526 4.526 4.606 -0.080 RESID 421 (S): C 175.345 175.345 174.203 1.142 RESID 421 (S): CA 59.433 59.433 58.295 1.138 RESID 421 (S): CB 64.264 64.264 64.069 0.195 RESID 421 (S): H 7.862 7.862 7.482 0.380 RESID 422 (G): N 110.240 110.240 109.479 0.761 RESID 422 (G): C 175.158 175.158 175.491 -0.333 RESID 422 (G): CA 45.606 45.606 46.286 -0.680 RESID 422 (G): H 8.063 8.063 7.675 0.388 RESID 423 (K): N 120.213 120.213 118.801 1.412 RESID 423 (K): HA 4.083 4.083 4.206 -0.123 RESID 423 (K): C 176.681 176.681 177.004 -0.323 RESID 423 (K): CA 59.417 59.417 57.470 1.947 RESID 423 (K): CB 33.453 33.453 33.204 0.249 RESID 423 (K): H 7.992 7.992 8.414 -0.422 RESID 424 (L): N 114.357 114.357 119.176 -4.819 RESID 424 (L): HA 4.848 4.848 4.812 0.036 RESID 424 (L): C 174.161 174.161 173.994 0.167 RESID 424 (L): CA 52.225 52.225 51.846 0.379 RESID 424 (L): CB 46.075 46.075 44.366 1.709 RESID 424 (L): H 6.865 6.865 7.282 -0.417 RESID 425 (P): HA 4.650 4.650 4.769 -0.119 RESID 425 (P): C 177.559 177.559 177.931 -0.372 RESID 425 (P): CA 61.643 61.643 62.484 -0.841 RESID 425 (P): CB 32.422 32.422 32.380 0.042 RESID 426 (S): N 117.043 117.043 118.865 -1.822 RESID 426 (S): HA 3.824 3.824 4.107 -0.283 RESID 426 (S): C 177.202 177.202 176.456 0.746 RESID 426 (S): CA 61.708 61.708 61.697 0.011 RESID 426 (S): CB 62.706 62.706 62.210 0.496 RESID 426 (S): H 8.999 8.999 8.693 0.306 RESID 427 (S): N 114.761 114.761 117.272 -2.511 RESID 427 (S): HA 4.112 4.112 4.337 -0.225 RESID 427 (S): C 176.526 176.526 176.118 0.408 RESID 427 (S): CA 60.650 60.650 61.230 -0.580 RESID 427 (S): CB 62.213 62.213 62.631 -0.418 RESID 427 (S): H 8.115 8.115 8.492 -0.377 RESID 428 (L): N 120.408 120.408 120.019 0.389 RESID 428 (L): HA 4.435 4.435 4.338 0.097 RESID 428 (L): C 176.698 176.698 176.136 0.562 RESID 428 (L): CA 55.847 55.847 55.647 0.200 RESID 428 (L): CB 42.586 42.586 42.262 0.324 RESID 428 (L): H 7.320 7.320 7.729 -0.409 RESID 429 (L): N 117.860 117.860 116.002 1.858 RESID 429 (L): HA 4.995 4.995 4.752 0.243 RESID 429 (L): C 178.320 178.320 176.878 1.442 RESID 429 (L): CA 52.672 52.672 53.813 -1.141 RESID 429 (L): CB 43.039 43.039 42.001 1.038 RESID 429 (L): H 7.325 7.325 7.987 -0.661 RESID 430 (S): N 112.664 112.664 117.656 -4.992 RESID 430 (S): HA 4.259 4.259 4.617 -0.358 RESID 430 (S): C 175.288 175.288 176.006 -0.718 RESID 430 (S): CA 61.247 61.247 60.450 0.797 RESID 430 (S): CB 64.058 64.058 62.843 1.215 RESID 430 (S): H 6.990 6.990 8.241 -1.251 RESID 431 (Y): N 125.624 125.624 119.013 6.611 RESID 431 (Y): HA 4.060 4.060 4.158 -0.098 RESID 431 (Y): C 176.064 176.064 175.117 0.947 RESID 431 (Y): CA 61.449 61.449 60.470 0.979 RESID 431 (Y): CB 38.282 38.282 38.677 -0.395 RESID 431 (Y): H 10.433 10.433 7.825 2.608 RESID 432 (F): N 113.203 113.203 113.448 -0.245 RESID 432 (F): HA 4.314 4.314 4.508 -0.194 RESID 432 (F): C 173.901 173.901 175.608 -1.707 RESID 432 (F): CA 59.810 59.810 60.151 -0.341 RESID 432 (F): CB 43.249 43.249 40.846 2.403 RESID 432 (F): H 7.955 7.955 7.869 0.086 N HA C CA CB H RESID 348 (K): 0.788 -0.044 0.804 1.084 -0.239 0.111 RESID 349 (A): -0.365 -0.073 0.208 0.321 0.428 -0.183 RESID 350 (A): -0.366 0.004 -0.991 -0.237 -0.020 -0.221 RESID 351 (K): 0.761 -0.087 -0.745 0.753 0.197 -0.090 RESID 352 (K): -1.474 -0.051 0.743 0.450 0.165 0.074 RESID 353 (K): 0.157 0.003 0.681 0.619 0.173 0.026 RESID 354 (N): 1.818 0.196 0.051 -0.228 -0.416 -0.036 RESID 355 (K): -0.458 -0.128 -0.437 2.196 1.042 0.927 RESID 356 (R): -1.585 -0.094 -0.290 0.327 0.229 0.134 RESID 357 (A): -2.123 0.041 1.244 0.075 -0.193 -0.014 RESID 358 (I): -0.889 -0.137 1.447 2.736 1.964 -0.302 RESID 359 (R): -0.122 -0.022 0.023 0.350 0.812 1.141 RESID 360 (N): -1.872 0.094 -1.097 -1.028 0.908 0.117 RESID 361 (S): -1.187 -0.053 0.123 0.030 0.926 -0.208 RESID 362 (A): 0.873 0.099 0.639 0.723 0.274 -0.680 RESID 363 (K): 5.837 -1.090 1.459 0.783 -0.890 1.089 RESID 364 (E): 0.773 -0.174 -1.544 0.278 -0.642 -0.406 RESID 365 (A): 1.251 0.140 1.939 0.030 -1.343 -0.748 RESID 366 (D): 3.946 0.112 0.866 1.264 -1.407 0.845 RESID 367 (Y): -9.549 -1.500 -1.996 2.628 -3.935 -0.491 RESID 368 (F): -4.372 0.459 1.268 -2.578 0.753 -0.382 RESID 369 (G): 0.761 ----- -0.144 0.658 ----- -0.487 RESID 370 (D): 2.270 0.447 -0.012 -0.368 -0.291 0.268 RESID 371 (A): -1.412 -0.217 0.566 1.227 -0.623 -0.105 RESID 372 (D): -0.675 -0.104 -0.151 -0.527 -1.565 0.605 RESID 373 (K): 1.406 0.261 -0.617 -0.069 -0.320 0.190 RESID 374 (A): -0.769 -0.976 -1.076 0.693 -0.013 -0.295 RESID 375 (T): -2.555 0.006 1.169 -0.001 0.053 -0.212 RESID 376 (T): 1.222 0.030 -0.991 -0.531 0.832 -0.179 RESID 377 (I): -1.383 -0.666 -0.241 1.445 0.624 -0.212 RESID 378 (D): -1.904 0.428 1.388 -0.342 -0.816 0.373 RESID 379 (E): 1.181 0.203 0.734 0.055 -0.355 0.074 RESID 380 (Q): 1.621 0.070 -0.573 1.003 0.326 0.075 RESID 381 (V): 0.921 -0.038 -0.004 1.019 0.513 0.812 RESID 382 (G): -0.678 ----- -1.545 0.569 ----- 0.134 RESID 383 (L): -2.002 0.126 1.138 0.491 0.374 -0.263 RESID 384 (I): 0.382 -0.176 -0.213 0.611 0.594 -0.032 RESID 385 (V): -0.278 -0.088 0.156 1.072 0.098 0.597 RESID 386 (D): -2.490 0.054 -0.110 -0.176 -0.631 0.008 RESID 387 (S): 1.249 0.035 -0.518 0.956 1.027 0.142 RESID 388 (L): 1.572 0.077 1.999 0.905 -1.800 -0.022 RESID 389 (N): 5.968 -0.097 -0.075 0.283 -2.476 1.489 RESID 390 (D): -3.200 0.039 0.562 0.176 -0.603 -0.347 RESID 391 (E): 2.027 0.016 0.933 1.002 -0.335 -0.355 RESID 392 (E): 1.729 -0.005 1.571 -0.173 1.727 0.847 RESID 393 (L): 2.611 -0.155 -1.278 0.643 0.630 1.137 RESID 394 (V): -0.157 0.028 -0.096 -0.529 0.969 -0.471 RESID 395 (S): -2.606 0.087 0.861 -0.499 0.069 0.109 RESID 396 (T): 3.050 -0.275 -1.151 2.455 -0.368 0.254 RESID 397 (A): -1.576 -0.039 1.123 0.841 -0.515 -0.025 RESID 398 (D): 1.000 0.050 0.757 0.368 -0.961 0.201 RESID 399 (K): 2.010 -0.066 1.067 1.410 1.913 0.309 RESID 400 (I): 0.173 -0.089 -0.176 0.270 0.381 0.190 RESID 401 (K): 1.005 -0.099 -0.144 0.390 0.664 0.530 RESID 402 (A): -2.174 -0.027 -0.031 -0.201 -0.349 -0.094 RESID 403 (N): -3.109 0.021 -0.076 -0.523 -1.585 -0.538 RESID 404 (A): 3.704 -0.249 1.697 1.541 -0.654 0.319 RESID 405 (A): -2.185 0.078 0.444 0.408 -0.737 0.205 RESID 406 (G): 0.985 ----- 0.939 1.391 ----- -0.181 RESID 407 (A): -3.414 -0.136 -0.806 1.072 0.209 0.182 RESID 408 (K): -1.612 -0.593 0.079 1.824 -0.263 0.573 RESID 409 (E): -2.536 -0.070 0.944 0.270 0.361 -0.311 RESID 410 (V): -0.670 0.071 0.748 -0.416 0.717 -0.171 RESID 411 (L): 1.250 0.089 0.083 -0.278 1.268 0.738 RESID 412 (K): 0.523 0.172 -0.041 0.840 0.081 0.275 RESID 413 (E): 1.283 -0.042 0.452 0.648 -0.164 -0.116 RESID 414 (S): 0.961 -0.432 -0.276 2.486 1.103 0.186 RESID 415 (A): -0.637 -0.066 -1.070 -0.067 1.201 0.302 RESID 416 (K): -0.798 -0.110 -0.755 0.898 0.325 0.466 RESID 417 (T): -2.373 -0.007 1.066 -0.432 0.691 0.183 RESID 418 (I): 1.457 -0.067 0.201 -0.380 0.550 -0.073 RESID 419 (V): 0.905 0.071 2.966 0.494 -0.258 0.356 RESID 420 (D): 2.816 -0.000 0.683 0.921 -1.045 0.904 RESID 421 (S): -0.502 -0.080 1.142 1.138 0.195 0.380 RESID 422 (G): 0.761 ----- -0.333 -0.680 ----- 0.388 RESID 423 (K): 1.412 -0.123 -0.323 1.947 0.249 -0.422 RESID 424 (L): -4.819 0.036 0.167 0.379 1.709 -0.417 RESID 425 (P): ----- -0.119 -0.372 -0.841 0.042 ----- RESID 426 (S): -1.822 -0.283 0.746 0.011 0.496 0.306 RESID 427 (S): -2.511 -0.225 0.408 -0.580 -0.418 -0.377 RESID 428 (L): 0.389 0.097 0.562 0.200 0.324 -0.409 RESID 429 (L): 1.858 0.243 1.442 -1.141 1.038 -0.661 RESID 430 (S): -4.992 -0.358 -0.718 0.797 1.215 -1.251 RESID 431 (Y): 6.611 -0.098 0.947 0.979 -0.395 2.608 RESID 432 (F): -0.245 -0.194 -1.707 -0.341 2.403 0.086 DATA CS_STAT_INFO N RMS: 2.416 ppm Count: 85 Average Difference: 0.086 +/- 2.429 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 82 Average Difference: 0.075 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 86 Average Difference: -0.233 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 86 Average Difference: -0.466 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 1.003 ppm Count: 82 Average Difference: -0.052 +/- 1.008 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 85 Average Difference: -0.112 +/- 0.546 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 113.791 2.950 RESID 347 (S): HA 4.355 4.355 4.633 -0.278 RESID 347 (S): C 176.272 176.272 174.867 1.405 RESID 347 (S): CA 59.651 59.651 57.624 2.026 RESID 347 (S): CB 63.231 63.231 65.885 -2.654 RESID 347 (S): H 8.311 8.311 8.040 0.271 RESID 348 (K): N 124.398 124.398 121.893 2.505 RESID 348 (K): HA 4.142 4.142 4.205 -0.063 RESID 348 (K): C 178.743 178.743 178.410 0.333 RESID 348 (K): CA 59.304 59.304 58.269 1.035 RESID 348 (K): CB 32.301 32.301 32.434 -0.133 RESID 348 (K): H 8.611 8.611 8.650 -0.039 RESID 349 (A): N 122.494 122.494 122.317 0.177 RESID 349 (A): HA 4.137 4.137 4.222 -0.085 RESID 349 (A): C 179.869 179.869 179.578 0.291 RESID 349 (A): CA 54.811 54.811 54.388 0.423 RESID 349 (A): CB 18.284 18.284 18.090 0.194 RESID 349 (A): H 8.245 8.245 8.306 -0.061 RESID 350 (A): N 121.576 121.576 120.277 1.299 RESID 350 (A): HA 4.136 4.136 4.020 0.116 RESID 350 (A): C 178.743 178.743 179.628 -0.885 RESID 350 (A): CA 54.632 54.632 54.940 -0.308 RESID 350 (A): CB 18.299 18.299 18.155 0.143 RESID 350 (A): H 8.014 8.014 8.463 -0.449 RESID 351 (K): N 119.618 119.618 118.605 1.013 RESID 351 (K): HA 4.196 4.196 4.012 0.184 RESID 351 (K): C 178.485 178.485 178.585 -0.100 RESID 351 (K): CA 60.014 60.014 59.466 0.548 RESID 351 (K): CB 32.511 32.511 31.944 0.567 RESID 351 (K): H 7.831 7.831 7.625 0.206 RESID 352 (K): N 118.080 118.080 119.724 -1.644 RESID 352 (K): HA 3.958 3.958 3.928 0.030 RESID 352 (K): C 179.564 179.564 178.620 0.944 RESID 352 (K): CA 60.092 60.092 59.663 0.429 RESID 352 (K): CB 32.550 32.550 32.444 0.106 RESID 352 (K): H 7.905 7.905 7.530 0.375 RESID 353 (K): N 119.878 119.878 118.661 1.217 RESID 353 (K): HA 4.023 4.023 3.961 0.062 RESID 353 (K): C 179.270 179.270 179.058 0.212 RESID 353 (K): CA 59.806 59.806 59.731 0.075 RESID 353 (K): CB 32.324 32.324 32.358 -0.034 RESID 353 (K): H 7.934 7.934 8.417 -0.483 RESID 354 (N): N 119.780 119.780 117.652 2.128 RESID 354 (N): HA 4.557 4.557 4.495 0.062 RESID 354 (N): C 177.395 177.395 177.694 -0.299 RESID 354 (N): CA 56.167 56.167 55.580 0.588 RESID 354 (N): CB 37.928 37.928 38.064 -0.136 RESID 354 (N): H 8.524 8.524 8.292 0.232 RESID 355 (K): N 118.850 118.850 120.323 -1.473 RESID 355 (K): HA 3.820 3.820 3.915 -0.095 RESID 355 (K): C 178.266 178.266 178.889 -0.623 RESID 355 (K): CA 61.698 61.698 60.087 1.611 RESID 355 (K): CB 33.000 33.000 32.352 0.648 RESID 355 (K): H 8.599 8.599 8.460 0.139 RESID 356 (R): N 118.226 118.226 118.027 0.199 RESID 356 (R): HA 3.940 3.940 4.178 -0.238 RESID 356 (R): C 177.676 177.676 178.386 -0.710 RESID 356 (R): CA 59.316 59.316 58.895 0.421 RESID 356 (R): CB 30.266 30.266 29.769 0.497 RESID 356 (R): H 7.809 7.809 7.912 -0.103 RESID 357 (A): N 120.780 120.780 123.736 -2.956 RESID 357 (A): HA 4.104 4.104 4.117 -0.013 RESID 357 (A): C 181.157 181.157 179.834 1.323 RESID 357 (A): CA 55.118 55.118 54.907 0.211 RESID 357 (A): CB 18.064 18.064 18.346 -0.282 RESID 357 (A): H 8.155 8.155 8.199 -0.044 RESID 358 (I): N 116.468 116.468 117.787 -1.319 RESID 358 (I): HA 3.590 3.590 3.682 -0.092 RESID 358 (I): C 179.458 179.458 177.959 1.499 RESID 358 (I): CA 65.775 65.775 63.204 2.571 RESID 358 (I): CB 38.592 38.592 36.484 2.108 RESID 358 (I): H 7.929 7.929 8.482 -0.553 RESID 359 (R): N 119.937 119.937 120.007 -0.070 RESID 359 (R): HA 3.998 3.998 3.974 0.024 RESID 359 (R): C 179.124 179.124 179.177 -0.053 RESID 359 (R): CA 60.029 60.029 59.863 0.166 RESID 359 (R): CB 30.576 30.576 29.734 0.842 RESID 359 (R): H 8.672 8.672 7.578 1.094 RESID 360 (N): N 116.359 116.359 118.168 -1.809 RESID 360 (N): HA 4.575 4.575 4.480 0.095 RESID 360 (N): C 175.723 175.723 176.748 -1.025 RESID 360 (N): CA 54.215 54.215 56.098 -1.883 RESID 360 (N): CB 38.575 38.575 38.354 0.221 RESID 360 (N): H 8.454 8.454 8.364 0.090 RESID 361 (S): N 115.734 115.734 116.191 -0.457 RESID 361 (S): HA 3.995 3.995 4.211 -0.216 RESID 361 (S): C 176.129 176.129 176.074 0.055 RESID 361 (S): CA 62.349 62.349 61.960 0.389 RESID 361 (S): CB 63.664 63.664 62.914 0.750 RESID 361 (S): H 7.617 7.617 7.769 -0.152 RESID 362 (A): N 124.421 124.421 124.037 0.384 RESID 362 (A): HA 3.770 3.770 3.968 -0.198 RESID 362 (A): C 178.482 178.482 178.134 0.348 RESID 362 (A): CA 54.821 54.821 54.164 0.657 RESID 362 (A): CB 18.347 18.347 18.106 0.241 RESID 362 (A): H 6.868 6.868 7.707 -0.839 RESID 363 (K): N 122.319 122.319 117.293 5.026 RESID 363 (K): HA 2.913 2.913 4.205 -1.292 RESID 363 (K): C 180.669 180.669 179.535 1.134 RESID 363 (K): CA 59.567 59.567 58.697 0.870 RESID 363 (K): CB 31.563 31.563 32.339 -0.776 RESID 363 (K): H 8.317 8.317 7.391 0.926 RESID 364 (E): N 118.666 118.666 117.960 0.706 RESID 364 (E): HA 4.015 4.015 4.232 -0.217 RESID 364 (E): C 176.609 176.609 178.360 -1.751 RESID 364 (E): CA 58.674 58.674 58.197 0.477 RESID 364 (E): CB 29.058 29.058 29.643 -0.585 RESID 364 (E): H 7.935 7.935 8.280 -0.345 RESID 365 (A): N 121.145 121.145 119.697 1.448 RESID 365 (A): HA 4.663 4.663 4.428 0.235 RESID 365 (A): C 177.688 177.688 176.432 1.256 RESID 365 (A): CA 50.931 50.931 51.035 -0.104 RESID 365 (A): CB 18.566 18.566 19.838 -1.272 RESID 365 (A): H 7.049 7.049 7.918 -0.869 RESID 366 (D): N 121.103 121.103 116.779 4.324 RESID 366 (D): HA 4.338 4.338 4.273 0.065 RESID 366 (D): C 175.644 175.644 174.993 0.651 RESID 366 (D): CA 55.898 55.898 54.421 1.477 RESID 366 (D): CB 39.353 39.353 40.696 -1.343 RESID 366 (D): H 8.099 8.099 7.150 0.949 RESID 367 (Y): N 110.700 110.700 119.877 -9.177 RESID 367 (Y): HA 2.485 2.485 4.194 -1.709 RESID 367 (Y): C 174.307 174.307 176.137 -1.830 RESID 367 (Y): CA 61.064 61.064 57.863 3.201 RESID 367 (Y): CB 34.242 34.242 38.165 -3.923 RESID 367 (Y): H 8.364 8.364 8.838 -0.474 RESID 368 (F): N 111.305 111.305 115.488 -4.183 RESID 368 (F): HA 4.666 4.666 4.204 0.462 RESID 368 (F): C 177.162 177.162 176.012 1.150 RESID 368 (F): CA 56.561 56.561 59.324 -2.763 RESID 368 (F): CB 36.514 36.514 35.905 0.609 RESID 368 (F): H 7.666 7.666 7.888 -0.222 RESID 369 (G): N 106.300 106.300 105.131 1.169 RESID 369 (G): C 174.446 174.446 174.904 -0.458 RESID 369 (G): CA 45.780 45.780 45.038 0.742 RESID 369 (G): H 7.671 7.671 8.108 -0.437 RESID 370 (D): N 122.876 122.876 122.274 0.602 RESID 370 (D): HA 5.323 5.323 4.804 0.519 RESID 370 (D): C 176.360 176.360 176.614 -0.254 RESID 370 (D): CA 53.322 53.322 54.188 -0.866 RESID 370 (D): CB 41.391 41.391 40.687 0.704 RESID 370 (D): H 8.331 8.331 8.261 0.070 RESID 371 (A): N 121.771 121.771 123.135 -1.364 RESID 371 (A): HA 3.600 3.600 4.071 -0.471 RESID 371 (A): C 179.111 179.111 178.577 0.534 RESID 371 (A): CA 56.038 56.038 54.575 1.462 RESID 371 (A): CB 17.942 17.942 18.491 -0.549 RESID 371 (A): H 8.282 8.282 8.442 -0.160 RESID 372 (D): N 116.273 116.273 116.269 0.004 RESID 372 (D): HA 4.359 4.359 4.485 -0.126 RESID 372 (D): C 177.019 177.019 176.667 0.352 RESID 372 (D): CA 55.832 55.832 56.090 -0.258 RESID 372 (D): CB 39.190 39.190 40.868 -1.678 RESID 372 (D): H 9.068 9.068 8.695 0.373 RESID 373 (K): N 120.180 120.180 115.915 4.265 RESID 373 (K): HA 4.723 4.723 4.614 0.109 RESID 373 (K): C 175.542 175.542 176.696 -1.154 RESID 373 (K): CA 54.787 54.787 55.431 -0.644 RESID 373 (K): CB 32.179 32.179 31.969 0.210 RESID 373 (K): H 8.050 8.050 7.781 0.269 RESID 374 (A): N 122.498 122.498 123.971 -1.473 RESID 374 (A): HA 3.068 3.068 4.259 -1.191 RESID 374 (A): C 177.781 177.781 179.201 -1.420 RESID 374 (A): CA 56.962 56.962 56.335 0.627 RESID 374 (A): CB 17.855 17.855 18.370 -0.515 RESID 374 (A): H 7.045 7.045 7.619 -0.574 RESID 375 (T): N 108.573 108.573 112.805 -4.232 RESID 375 (T): HA 4.044 4.044 4.016 0.028 RESID 375 (T): C 177.647 177.647 176.624 1.023 RESID 375 (T): CA 66.201 66.201 67.540 -1.339 RESID 375 (T): CB 68.334 68.334 68.160 0.173 RESID 375 (T): H 8.285 8.285 8.441 -0.156 RESID 376 (T): N 120.018 120.018 119.252 0.766 RESID 376 (T): HA 4.147 4.147 4.090 0.057 RESID 376 (T): C 175.499 175.499 176.382 -0.883 RESID 376 (T): CA 66.145 66.145 66.516 -0.371 RESID 376 (T): CB 69.382 69.382 68.427 0.955 RESID 376 (T): H 7.359 7.359 7.571 -0.212 RESID 377 (I): N 122.319 122.319 122.989 -0.670 RESID 377 (I): HA 3.168 3.168 3.617 -0.449 RESID 377 (I): C 177.879 177.879 177.594 0.285 RESID 377 (I): CA 67.070 67.070 66.109 0.961 RESID 377 (I): CB 38.257 38.257 37.664 0.593 RESID 377 (I): H 8.346 8.346 8.436 -0.090 RESID 378 (D): N 117.696 117.696 119.233 -1.537 RESID 378 (D): HA 4.739 4.739 4.350 0.389 RESID 378 (D): C 180.094 180.094 178.781 1.313 RESID 378 (D): CA 58.044 58.044 58.432 -0.388 RESID 378 (D): CB 39.648 39.648 40.479 -0.831 RESID 378 (D): H 8.991 8.991 8.593 0.398 RESID 379 (E): N 121.956 121.956 120.575 1.381 RESID 379 (E): HA 4.174 4.174 3.989 0.185 RESID 379 (E): C 179.679 179.679 178.760 0.919 RESID 379 (E): CA 59.572 59.572 59.529 0.042 RESID 379 (E): CB 29.324 29.324 29.720 -0.396 RESID 379 (E): H 7.946 7.946 7.824 0.122 RESID 380 (Q): N 120.733 120.733 119.360 1.373 RESID 380 (Q): HA 4.171 4.171 4.048 0.123 RESID 380 (Q): C 178.288 178.288 178.668 -0.380 RESID 380 (Q): CA 59.994 59.994 59.126 0.868 RESID 380 (Q): CB 29.566 29.566 29.186 0.380 RESID 380 (Q): H 8.357 8.357 8.670 -0.313 RESID 381 (V): N 120.353 120.353 119.248 1.105 RESID 381 (V): HA 3.536 3.536 3.484 0.052 RESID 381 (V): C 178.220 178.220 178.290 -0.070 RESID 381 (V): CA 67.557 67.557 66.674 0.883 RESID 381 (V): CB 31.349 31.349 30.629 0.720 RESID 381 (V): H 9.484 9.484 8.620 0.864 RESID 382 (G): N 106.926 106.926 107.656 -0.730 RESID 382 (G): C 174.843 174.843 176.195 -1.352 RESID 382 (G): CA 47.694 47.694 47.395 0.299 RESID 382 (G): H 8.169 8.169 8.105 0.064 RESID 383 (L): N 120.610 120.610 120.941 -0.331 RESID 383 (L): HA 4.151 4.151 4.204 -0.053 RESID 383 (L): C 180.087 180.087 178.676 1.411 RESID 383 (L): CA 57.974 57.974 57.063 0.911 RESID 383 (L): CB 42.125 42.125 41.031 1.094 RESID 383 (L): H 7.568 7.568 8.194 -0.626 RESID 384 (I): N 120.213 120.213 120.500 -0.287 RESID 384 (I): HA 3.416 3.416 3.521 -0.105 RESID 384 (I): C 178.310 178.310 178.084 0.226 RESID 384 (I): CA 66.069 66.069 65.903 0.166 RESID 384 (I): CB 38.233 38.233 37.663 0.570 RESID 384 (I): H 8.057 8.057 8.261 -0.204 RESID 385 (V): N 115.546 115.546 114.929 0.617 RESID 385 (V): HA 3.560 3.560 3.592 -0.032 RESID 385 (V): C 177.921 177.921 176.923 0.998 RESID 385 (V): CA 66.702 66.702 65.595 1.107 RESID 385 (V): CB 31.565 31.565 31.650 -0.085 RESID 385 (V): H 8.672 8.672 8.039 0.633 RESID 386 (D): N 117.831 117.831 119.024 -1.193 RESID 386 (D): HA 4.571 4.571 4.446 0.125 RESID 386 (D): C 177.238 177.238 178.241 -1.003 RESID 386 (D): CA 56.184 56.184 56.618 -0.435 RESID 386 (D): CB 40.632 40.632 41.474 -0.842 RESID 386 (D): H 7.988 7.988 7.970 0.018 RESID 387 (S): N 114.761 114.761 115.513 -0.752 RESID 387 (S): HA 4.577 4.577 4.356 0.221 RESID 387 (S): C 173.645 173.645 174.511 -0.866 RESID 387 (S): CA 59.694 59.694 60.997 -1.303 RESID 387 (S): CB 64.588 64.588 63.647 0.941 RESID 387 (S): H 7.755 7.755 7.889 -0.134 RESID 388 (L): N 121.610 121.610 120.308 1.302 RESID 388 (L): HA 4.506 4.506 4.297 0.209 RESID 388 (L): C 177.071 177.071 174.917 2.154 RESID 388 (L): CA 54.490 54.490 54.087 0.403 RESID 388 (L): CB 42.414 42.414 42.974 -0.560 RESID 388 (L): H 7.083 7.083 7.476 -0.393 RESID 389 (N): N 122.154 122.154 114.152 8.002 RESID 389 (N): HA 4.748 4.748 4.896 -0.148 RESID 389 (N): C 175.144 175.144 175.424 -0.280 RESID 389 (N): CA 51.898 51.898 51.439 0.459 RESID 389 (N): CB 37.762 37.762 40.879 -3.117 RESID 389 (N): H 9.587 9.587 8.037 1.550 RESID 390 (D): N 116.882 116.882 119.213 -2.331 RESID 390 (D): HA 4.288 4.288 4.236 0.052 RESID 390 (D): C 178.601 178.601 177.353 1.248 RESID 390 (D): CA 58.992 58.992 57.482 1.510 RESID 390 (D): CB 40.168 40.168 40.405 -0.237 RESID 390 (D): H 8.504 8.504 8.893 -0.389 RESID 391 (E): N 119.807 119.807 119.356 0.451 RESID 391 (E): HA 4.048 4.048 4.101 -0.053 RESID 391 (E): C 179.549 179.549 179.254 0.295 RESID 391 (E): CA 59.943 59.943 59.247 0.696 RESID 391 (E): CB 29.119 29.119 28.939 0.180 RESID 391 (E): H 8.318 8.318 8.754 -0.436 RESID 392 (E): N 121.747 121.747 119.349 2.398 RESID 392 (E): HA 4.151 4.151 4.176 -0.025 RESID 392 (E): C 180.544 180.544 179.153 1.391 RESID 392 (E): CA 58.307 58.307 58.357 -0.050 RESID 392 (E): CB 30.933 30.933 29.207 1.726 RESID 392 (E): H 8.709 8.709 7.779 0.930 RESID 393 (L): N 123.523 123.523 120.528 2.995 RESID 393 (L): HA 3.923 3.923 4.104 -0.181 RESID 393 (L): C 178.151 178.151 179.512 -1.361 RESID 393 (L): CA 58.642 58.642 57.831 0.811 RESID 393 (L): CB 42.304 42.304 41.651 0.653 RESID 393 (L): H 8.930 8.930 8.169 0.761 RESID 394 (V): N 118.071 118.071 119.388 -1.317 RESID 394 (V): HA 3.527 3.527 3.526 0.001 RESID 394 (V): C 177.701 177.701 178.039 -0.338 RESID 394 (V): CA 66.494 66.494 66.893 -0.399 RESID 394 (V): CB 32.103 32.103 31.207 0.896 RESID 394 (V): H 7.304 7.304 7.819 -0.515 RESID 395 (S): N 112.686 112.686 116.191 -3.505 RESID 395 (S): HA 4.238 4.238 4.167 0.071 RESID 395 (S): C 177.618 177.618 176.974 0.644 RESID 395 (S): CA 61.410 61.410 62.334 -0.924 RESID 395 (S): CB 63.002 63.002 62.800 0.202 RESID 395 (S): H 7.906 7.906 7.833 0.073 RESID 396 (T): N 118.003 118.003 114.570 3.433 RESID 396 (T): HA 3.767 3.767 4.002 -0.235 RESID 396 (T): C 175.404 175.404 176.604 -1.200 RESID 396 (T): CA 67.763 67.763 65.517 2.246 RESID 396 (T): CB 68.498 68.498 68.737 -0.239 RESID 396 (T): H 8.511 8.511 8.265 0.246 RESID 397 (A): N 123.373 123.373 124.715 -1.342 RESID 397 (A): HA 3.857 3.857 3.906 -0.049 RESID 397 (A): C 180.173 180.173 179.051 1.122 RESID 397 (A): CA 56.079 56.079 55.186 0.893 RESID 397 (A): CB 17.767 17.767 18.304 -0.537 RESID 397 (A): H 8.268 8.268 8.261 0.007 RESID 398 (D): N 118.963 118.963 117.909 1.054 RESID 398 (D): HA 4.382 4.382 4.344 0.038 RESID 398 (D): C 179.471 179.471 178.667 0.804 RESID 398 (D): CA 57.692 57.692 57.181 0.511 RESID 398 (D): CB 40.015 40.015 40.951 -0.936 RESID 398 (D): H 8.585 8.585 8.450 0.135 RESID 399 (K): N 120.591 120.591 118.804 1.787 RESID 399 (K): HA 4.050 4.050 4.084 -0.034 RESID 399 (K): C 180.082 180.082 178.900 1.182 RESID 399 (K): CA 60.001 60.001 58.572 1.429 RESID 399 (K): CB 34.080 34.080 32.079 2.001 RESID 399 (K): H 8.003 8.003 7.393 0.610 RESID 400 (I): N 120.602 120.602 120.063 0.539 RESID 400 (I): HA 3.687 3.687 3.926 -0.239 RESID 400 (I): C 177.770 177.770 178.297 -0.527 RESID 400 (I): CA 64.860 64.860 64.489 0.371 RESID 400 (I): CB 38.253 38.253 37.780 0.473 RESID 400 (I): H 7.877 7.877 7.777 0.100 RESID 401 (K): N 120.036 120.036 118.789 1.247 RESID 401 (K): HA 4.032 4.032 4.142 -0.110 RESID 401 (K): C 178.423 178.423 177.682 0.741 RESID 401 (K): CA 58.735 58.735 58.195 0.540 RESID 401 (K): CB 32.325 32.325 31.655 0.670 RESID 401 (K): H 8.260 8.260 7.897 0.363 RESID 402 (A): N 118.655 118.655 120.646 -1.991 RESID 402 (A): HA 4.205 4.205 4.370 -0.165 RESID 402 (A): C 177.949 177.949 177.106 0.843 RESID 402 (A): CA 53.673 53.673 53.225 0.448 RESID 402 (A): CB 19.018 19.018 19.832 -0.814 RESID 402 (A): H 7.564 7.564 7.353 0.211 RESID 403 (N): N 113.964 113.964 115.442 -1.478 RESID 403 (N): HA 4.841 4.841 4.823 0.018 RESID 403 (N): C 174.866 174.866 174.947 -0.081 RESID 403 (N): CA 52.485 52.485 53.029 -0.544 RESID 403 (N): CB 37.659 37.659 39.139 -1.480 RESID 403 (N): H 7.397 7.397 7.933 -0.536 RESID 404 (A): N 131.057 131.057 125.662 5.395 RESID 404 (A): HA 4.160 4.160 4.251 -0.091 RESID 404 (A): C 180.575 180.575 179.045 1.530 RESID 404 (A): CA 56.271 56.271 54.885 1.386 RESID 404 (A): CB 18.357 18.357 18.826 -0.469 RESID 404 (A): H 9.143 9.143 8.661 0.482 RESID 405 (A): N 117.862 117.862 119.210 -1.348 RESID 405 (A): HA 4.362 4.362 4.270 0.092 RESID 405 (A): C 179.218 179.218 178.778 0.440 RESID 405 (A): CA 53.931 53.931 53.770 0.161 RESID 405 (A): CB 18.226 18.226 18.560 -0.334 RESID 405 (A): H 8.315 8.315 8.326 -0.011 RESID 406 (G): N 106.895 106.895 105.307 1.588 RESID 406 (G): C 175.175 175.175 174.496 0.679 RESID 406 (G): CA 45.363 45.363 43.897 1.466 RESID 406 (G): H 7.908 7.908 7.393 0.515 RESID 407 (A): N 120.775 120.775 124.503 -3.728 RESID 407 (A): HA 3.971 3.971 4.044 -0.073 RESID 407 (A): C 177.879 177.879 178.887 -1.008 RESID 407 (A): CA 56.076 56.076 55.391 0.686 RESID 407 (A): CB 19.120 19.120 18.913 0.207 RESID 407 (A): H 7.574 7.574 7.803 -0.229 RESID 408 (K): N 117.628 117.628 117.109 0.519 RESID 408 (K): HA 3.352 3.352 4.082 -0.730 RESID 408 (K): C 178.064 178.064 178.489 -0.425 RESID 408 (K): CA 61.404 61.404 59.935 1.468 RESID 408 (K): CB 31.311 31.311 31.935 -0.624 RESID 408 (K): H 8.755 8.755 8.542 0.213 RESID 409 (E): N 116.005 116.005 118.363 -2.358 RESID 409 (E): HA 3.994 3.994 4.104 -0.110 RESID 409 (E): C 179.508 179.508 178.288 1.220 RESID 409 (E): CA 59.300 59.300 59.105 0.195 RESID 409 (E): CB 28.978 28.978 28.464 0.514 RESID 409 (E): H 7.708 7.708 7.649 0.059 RESID 410 (V): N 120.216 120.216 119.767 0.449 RESID 410 (V): HA 3.786 3.786 3.791 -0.005 RESID 410 (V): C 179.087 179.087 177.678 1.409 RESID 410 (V): CA 66.066 66.066 65.821 0.245 RESID 410 (V): CB 32.060 32.060 31.856 0.204 RESID 410 (V): H 7.494 7.494 7.115 0.379 RESID 411 (L): N 121.293 121.293 120.617 0.676 RESID 411 (L): HA 3.871 3.871 4.006 -0.135 RESID 411 (L): C 178.844 178.844 179.439 -0.595 RESID 411 (L): CA 58.100 58.100 57.863 0.237 RESID 411 (L): CB 42.047 42.047 40.654 1.393 RESID 411 (L): H 8.371 8.371 8.416 -0.045 RESID 412 (K): N 119.536 119.536 118.999 0.537 RESID 412 (K): HA 4.206 4.206 4.375 -0.169 RESID 412 (K): C 179.347 179.347 179.128 0.219 RESID 412 (K): CA 60.924 60.924 59.422 1.502 RESID 412 (K): CB 32.216 32.216 32.177 0.039 RESID 412 (K): H 8.818 8.818 8.500 0.318 RESID 413 (E): N 120.780 120.780 120.818 -0.038 RESID 413 (E): HA 4.127 4.127 4.039 0.088 RESID 413 (E): C 179.469 179.469 178.761 0.708 RESID 413 (E): CA 59.720 59.720 59.719 0.001 RESID 413 (E): CB 29.021 29.021 29.493 -0.472 RESID 413 (E): H 7.882 7.882 7.998 -0.116 RESID 414 (S): N 116.823 116.823 115.915 0.908 RESID 414 (S): HA 3.765 3.765 4.180 -0.415 RESID 414 (S): C 176.091 176.091 176.867 -0.776 RESID 414 (S): CA 63.550 63.550 61.319 2.231 RESID 414 (S): CB 63.718 63.718 62.920 0.797 RESID 414 (S): H 8.296 8.296 7.753 0.543 RESID 415 (A): N 123.230 123.230 125.484 -2.254 RESID 415 (A): HA 3.831 3.831 3.896 -0.065 RESID 415 (A): C 177.963 177.963 179.269 -1.306 RESID 415 (A): CA 55.415 55.415 55.196 0.219 RESID 415 (A): CB 19.432 19.432 18.338 1.094 RESID 415 (A): H 8.805 8.805 8.218 0.587 RESID 416 (K): N 117.753 117.753 118.325 -0.572 RESID 416 (K): HA 3.972 3.972 4.085 -0.113 RESID 416 (K): C 178.198 178.198 179.057 -0.859 RESID 416 (K): CA 59.817 59.817 58.946 0.871 RESID 416 (K): CB 32.247 32.247 32.040 0.207 RESID 416 (K): H 8.085 8.085 8.122 -0.037 RESID 417 (T): N 114.597 114.597 117.060 -2.463 RESID 417 (T): HA 4.075 4.075 4.070 0.005 RESID 417 (T): C 177.541 177.541 176.579 0.962 RESID 417 (T): CA 66.473 66.473 66.917 -0.444 RESID 417 (T): CB 69.070 69.070 68.409 0.661 RESID 417 (T): H 7.923 7.923 7.848 0.075 RESID 418 (I): N 124.160 124.160 122.463 1.697 RESID 418 (I): HA 3.662 3.662 3.609 0.053 RESID 418 (I): C 178.114 178.114 177.520 0.594 RESID 418 (I): CA 65.626 65.626 65.898 -0.272 RESID 418 (I): CB 38.297 38.297 37.570 0.727 RESID 418 (I): H 7.984 7.984 8.320 -0.336 RESID 419 (V): N 121.566 121.566 120.154 1.412 RESID 419 (V): HA 4.156 4.156 4.135 0.021 RESID 419 (V): C 181.424 181.424 179.500 1.924 RESID 419 (V): CA 65.808 65.808 65.540 0.268 RESID 419 (V): CB 31.892 31.892 31.006 0.886 RESID 419 (V): H 8.551 8.551 8.065 0.486 RESID 420 (D): N 123.788 123.788 121.905 1.883 RESID 420 (D): HA 4.477 4.477 4.443 0.034 RESID 420 (D): C 178.220 178.220 177.958 0.262 RESID 420 (D): CA 57.548 57.548 56.826 0.722 RESID 420 (D): CB 39.850 39.850 40.890 -1.040 RESID 420 (D): H 9.354 9.354 8.443 0.911 RESID 421 (S): N 111.960 111.960 112.457 -0.497 RESID 421 (S): HA 4.526 4.526 4.532 -0.006 RESID 421 (S): C 175.345 175.345 174.509 0.836 RESID 421 (S): CA 59.433 59.433 58.658 0.775 RESID 421 (S): CB 64.264 64.264 63.797 0.467 RESID 421 (S): H 7.862 7.862 7.803 0.059 RESID 422 (G): N 110.240 110.240 109.183 1.057 RESID 422 (G): C 175.158 175.158 175.153 0.005 RESID 422 (G): CA 45.606 45.606 46.061 -0.455 RESID 422 (G): H 8.063 8.063 7.911 0.152 RESID 423 (K): N 120.213 120.213 119.546 0.667 RESID 423 (K): HA 4.083 4.083 4.129 -0.046 RESID 423 (K): C 176.681 176.681 176.330 0.351 RESID 423 (K): CA 59.417 59.417 57.967 1.450 RESID 423 (K): CB 33.453 33.453 33.255 0.198 RESID 423 (K): H 7.992 7.992 8.102 -0.110 RESID 424 (L): N 114.357 114.357 118.891 -4.534 RESID 424 (L): HA 4.848 4.848 4.827 0.021 RESID 424 (L): C 174.161 174.161 173.860 0.301 RESID 424 (L): CA 52.225 52.225 51.492 0.733 RESID 424 (L): CB 46.075 46.075 44.626 1.449 RESID 424 (L): H 6.865 6.865 7.393 -0.528 RESID 425 (P): HA 4.650 4.650 4.715 -0.065 RESID 425 (P): C 177.559 177.559 177.999 -0.440 RESID 425 (P): CA 61.643 61.643 62.626 -0.983 RESID 425 (P): CB 32.422 32.422 32.295 0.127 RESID 426 (S): N 117.043 117.043 118.585 -1.542 RESID 426 (S): HA 3.824 3.824 4.069 -0.245 RESID 426 (S): C 177.202 177.202 176.226 0.976 RESID 426 (S): CA 61.708 61.708 61.663 0.045 RESID 426 (S): CB 62.706 62.706 62.342 0.364 RESID 426 (S): H 8.999 8.999 8.651 0.348 RESID 427 (S): N 114.761 114.761 116.490 -1.729 RESID 427 (S): HA 4.112 4.112 4.381 -0.269 RESID 427 (S): C 176.526 176.526 175.505 1.021 RESID 427 (S): CA 60.650 60.650 60.769 -0.119 RESID 427 (S): CB 62.213 62.213 62.729 -0.516 RESID 427 (S): H 8.115 8.115 8.336 -0.221 RESID 428 (L): N 120.408 120.408 119.018 1.390 RESID 428 (L): HA 4.435 4.435 4.237 0.198 RESID 428 (L): C 176.698 176.698 177.103 -0.405 RESID 428 (L): CA 55.847 55.847 55.638 0.209 RESID 428 (L): CB 42.586 42.586 41.781 0.805 RESID 428 (L): H 7.320 7.320 7.545 -0.225 RESID 429 (L): N 117.860 117.860 115.942 1.918 RESID 429 (L): HA 4.995 4.995 4.603 0.392 RESID 429 (L): C 178.320 178.320 178.141 0.179 RESID 429 (L): CA 52.672 52.672 56.005 -3.333 RESID 429 (L): CB 43.039 43.039 43.711 -0.672 RESID 429 (L): H 7.325 7.325 7.606 -0.281 RESID 430 (S): N 112.664 112.664 114.843 -2.179 RESID 430 (S): HA 4.259 4.259 3.982 0.277 RESID 430 (S): C 175.288 175.288 176.451 -1.163 RESID 430 (S): CA 61.247 61.247 61.294 -0.047 RESID 430 (S): CB 64.058 64.058 60.727 3.331 RESID 430 (S): H 6.990 6.990 8.841 -1.851 RESID 431 (Y): N 125.624 125.624 124.765 0.859 RESID 431 (Y): HA 4.060 4.060 4.081 -0.021 RESID 431 (Y): C 176.064 176.064 175.080 0.984 RESID 431 (Y): CA 61.449 61.449 61.205 0.244 RESID 431 (Y): CB 38.282 38.282 38.545 -0.263 RESID 431 (Y): H 10.433 10.433 8.274 2.159 RESID 432 (F): N 113.203 113.203 112.614 0.589 RESID 432 (F): HA 4.314 4.314 4.553 -0.239 RESID 432 (F): C 173.901 173.901 174.489 -0.588 RESID 432 (F): CA 59.810 59.810 58.164 1.645 RESID 432 (F): CB 43.249 43.249 39.129 4.120 RESID 432 (F): H 7.955 7.955 8.060 -0.105 N HA C CA CB H RESID 348 (K): 2.505 -0.063 0.333 1.035 -0.133 -0.039 RESID 349 (A): 0.177 -0.085 0.291 0.423 0.194 -0.061 RESID 350 (A): 1.299 0.116 -0.885 -0.308 0.143 -0.449 RESID 351 (K): 1.013 0.184 -0.100 0.548 0.567 0.206 RESID 352 (K): -1.644 0.030 0.944 0.429 0.106 0.375 RESID 353 (K): 1.217 0.062 0.212 0.075 -0.034 -0.483 RESID 354 (N): 2.128 0.062 -0.299 0.588 -0.136 0.232 RESID 355 (K): -1.473 -0.095 -0.623 1.611 0.648 0.139 RESID 356 (R): 0.199 -0.238 -0.710 0.421 0.497 -0.103 RESID 357 (A): -2.956 -0.013 1.323 0.211 -0.282 -0.044 RESID 358 (I): -1.319 -0.092 1.499 2.571 2.108 -0.553 RESID 359 (R): -0.070 0.024 -0.053 0.166 0.842 1.094 RESID 360 (N): -1.809 0.095 -1.025 -1.883 0.221 0.090 RESID 361 (S): -0.457 -0.216 0.055 0.389 0.750 -0.152 RESID 362 (A): 0.384 -0.198 0.348 0.657 0.241 -0.839 RESID 363 (K): 5.026 -1.292 1.134 0.870 -0.776 0.926 RESID 364 (E): 0.706 -0.217 -1.751 0.477 -0.585 -0.345 RESID 365 (A): 1.448 0.235 1.256 -0.104 -1.272 -0.869 RESID 366 (D): 4.324 0.065 0.651 1.477 -1.343 0.949 RESID 367 (Y): -9.177 -1.709 -1.830 3.201 -3.923 -0.474 RESID 368 (F): -4.183 0.462 1.150 -2.763 0.609 -0.222 RESID 369 (G): 1.169 ----- -0.458 0.742 ----- -0.437 RESID 370 (D): 0.602 0.519 -0.254 -0.866 0.704 0.070 RESID 371 (A): -1.364 -0.471 0.534 1.462 -0.549 -0.160 RESID 372 (D): 0.004 -0.126 0.352 -0.258 -1.678 0.373 RESID 373 (K): 4.265 0.109 -1.154 -0.644 0.210 0.269 RESID 374 (A): -1.473 -1.191 -1.420 0.627 -0.515 -0.574 RESID 375 (T): -4.232 0.028 1.023 -1.339 0.173 -0.156 RESID 376 (T): 0.766 0.057 -0.883 -0.371 0.955 -0.212 RESID 377 (I): -0.670 -0.449 0.285 0.961 0.593 -0.090 RESID 378 (D): -1.537 0.389 1.313 -0.388 -0.831 0.398 RESID 379 (E): 1.381 0.185 0.919 0.042 -0.396 0.122 RESID 380 (Q): 1.373 0.123 -0.380 0.868 0.380 -0.313 RESID 381 (V): 1.105 0.052 -0.070 0.883 0.720 0.864 RESID 382 (G): -0.730 ----- -1.352 0.299 ----- 0.064 RESID 383 (L): -0.331 -0.053 1.411 0.911 1.094 -0.626 RESID 384 (I): -0.287 -0.105 0.226 0.166 0.570 -0.204 RESID 385 (V): 0.617 -0.032 0.998 1.107 -0.085 0.633 RESID 386 (D): -1.193 0.125 -1.003 -0.435 -0.842 0.018 RESID 387 (S): -0.752 0.221 -0.866 -1.303 0.941 -0.134 RESID 388 (L): 1.302 0.209 2.154 0.403 -0.560 -0.393 RESID 389 (N): 8.002 -0.148 -0.280 0.459 -3.117 1.550 RESID 390 (D): -2.331 0.052 1.248 1.510 -0.237 -0.389 RESID 391 (E): 0.451 -0.053 0.295 0.696 0.180 -0.436 RESID 392 (E): 2.398 -0.025 1.391 -0.050 1.726 0.930 RESID 393 (L): 2.995 -0.181 -1.361 0.811 0.653 0.761 RESID 394 (V): -1.317 0.001 -0.338 -0.399 0.896 -0.515 RESID 395 (S): -3.505 0.071 0.644 -0.924 0.202 0.073 RESID 396 (T): 3.433 -0.235 -1.200 2.246 -0.239 0.246 RESID 397 (A): -1.342 -0.049 1.122 0.893 -0.537 0.007 RESID 398 (D): 1.054 0.038 0.804 0.511 -0.936 0.135 RESID 399 (K): 1.787 -0.034 1.182 1.429 2.001 0.610 RESID 400 (I): 0.539 -0.239 -0.527 0.371 0.473 0.100 RESID 401 (K): 1.247 -0.110 0.741 0.540 0.670 0.363 RESID 402 (A): -1.991 -0.165 0.843 0.448 -0.814 0.211 RESID 403 (N): -1.478 0.018 -0.081 -0.544 -1.480 -0.536 RESID 404 (A): 5.395 -0.091 1.530 1.386 -0.469 0.482 RESID 405 (A): -1.348 0.092 0.440 0.161 -0.334 -0.011 RESID 406 (G): 1.588 ----- 0.679 1.466 ----- 0.515 RESID 407 (A): -3.728 -0.073 -1.008 0.686 0.207 -0.229 RESID 408 (K): 0.519 -0.730 -0.425 1.468 -0.624 0.213 RESID 409 (E): -2.358 -0.110 1.220 0.195 0.514 0.059 RESID 410 (V): 0.449 -0.005 1.409 0.245 0.204 0.379 RESID 411 (L): 0.676 -0.135 -0.595 0.237 1.393 -0.045 RESID 412 (K): 0.537 -0.169 0.219 1.502 0.039 0.318 RESID 413 (E): -0.038 0.088 0.708 0.001 -0.472 -0.116 RESID 414 (S): 0.908 -0.415 -0.776 2.231 0.797 0.543 RESID 415 (A): -2.254 -0.065 -1.306 0.219 1.094 0.587 RESID 416 (K): -0.572 -0.113 -0.859 0.871 0.207 -0.037 RESID 417 (T): -2.463 0.005 0.962 -0.444 0.661 0.075 RESID 418 (I): 1.697 0.053 0.594 -0.272 0.727 -0.336 RESID 419 (V): 1.412 0.021 1.924 0.268 0.886 0.486 RESID 420 (D): 1.883 0.034 0.262 0.722 -1.040 0.911 RESID 421 (S): -0.497 -0.006 0.836 0.775 0.467 0.059 RESID 422 (G): 1.057 ----- 0.005 -0.455 ----- 0.152 RESID 423 (K): 0.667 -0.046 0.351 1.450 0.198 -0.110 RESID 424 (L): -4.534 0.021 0.301 0.733 1.449 -0.528 RESID 425 (P): ----- -0.065 -0.440 -0.983 0.127 ----- RESID 426 (S): -1.542 -0.245 0.976 0.045 0.364 0.348 RESID 427 (S): -1.729 -0.269 1.021 -0.119 -0.516 -0.221 RESID 428 (L): 1.390 0.198 -0.405 0.209 0.805 -0.225 RESID 429 (L): 1.918 0.392 0.179 -3.333 -0.672 -0.281 RESID 430 (S): -2.179 0.277 -1.163 -0.047 3.331 -1.851 RESID 431 (Y): 0.859 -0.021 0.984 0.244 -0.263 2.159 RESID 432 (F): 0.589 -0.239 -0.588 1.645 4.120 -0.105 DATA CS_STAT_INFO N RMS: 2.387 ppm Count: 85 Average Difference: -0.101 +/- 2.399 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 82 Average Difference: 0.076 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 86 Average Difference: -0.189 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 86 Average Difference: -0.396 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.143 ppm Count: 82 Average Difference: -0.114 +/- 1.144 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 85 Average Difference: -0.064 +/- 0.548 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 120.102 -3.361 RESID 347 (S): HA 4.355 4.355 4.308 0.047 RESID 347 (S): C 176.272 176.272 176.446 -0.174 RESID 347 (S): CA 59.651 59.651 60.251 -0.600 RESID 347 (S): CB 63.231 63.231 63.481 -0.250 RESID 347 (S): H 8.311 8.311 8.691 -0.380 RESID 348 (K): N 124.398 124.398 121.430 2.968 RESID 348 (K): HA 4.142 4.142 4.209 -0.067 RESID 348 (K): C 178.743 178.743 178.697 0.046 RESID 348 (K): CA 59.304 59.304 58.357 0.947 RESID 348 (K): CB 32.301 32.301 31.888 0.413 RESID 348 (K): H 8.611 8.611 8.306 0.305 RESID 349 (A): N 122.494 122.494 121.631 0.863 RESID 349 (A): HA 4.137 4.137 4.229 -0.092 RESID 349 (A): C 179.869 179.869 179.453 0.416 RESID 349 (A): CA 54.811 54.811 54.673 0.138 RESID 349 (A): CB 18.284 18.284 18.110 0.174 RESID 349 (A): H 8.245 8.245 8.097 0.148 RESID 350 (A): N 121.576 121.576 120.790 0.786 RESID 350 (A): HA 4.136 4.136 3.897 0.239 RESID 350 (A): C 178.743 178.743 179.500 -0.757 RESID 350 (A): CA 54.632 54.632 55.162 -0.530 RESID 350 (A): CB 18.299 18.299 18.200 0.099 RESID 350 (A): H 8.014 8.014 8.116 -0.102 RESID 351 (K): N 119.618 119.618 118.448 1.170 RESID 351 (K): HA 4.196 4.196 3.925 0.271 RESID 351 (K): C 178.485 178.485 178.872 -0.387 RESID 351 (K): CA 60.014 60.014 59.772 0.242 RESID 351 (K): CB 32.511 32.511 32.204 0.307 RESID 351 (K): H 7.831 7.831 7.583 0.248 RESID 352 (K): N 118.080 118.080 119.432 -1.352 RESID 352 (K): HA 3.958 3.958 4.011 -0.053 RESID 352 (K): C 179.564 179.564 178.873 0.691 RESID 352 (K): CA 60.092 60.092 59.335 0.757 RESID 352 (K): CB 32.550 32.550 32.507 0.043 RESID 352 (K): H 7.905 7.905 7.422 0.483 RESID 353 (K): N 119.878 119.878 119.441 0.437 RESID 353 (K): HA 4.023 4.023 3.996 0.027 RESID 353 (K): C 179.270 179.270 179.170 0.100 RESID 353 (K): CA 59.806 59.806 58.971 0.835 RESID 353 (K): CB 32.324 32.324 32.067 0.257 RESID 353 (K): H 7.934 7.934 8.394 -0.460 RESID 354 (N): N 119.780 119.780 117.404 2.376 RESID 354 (N): HA 4.557 4.557 4.435 0.122 RESID 354 (N): C 177.395 177.395 177.565 -0.170 RESID 354 (N): CA 56.167 56.167 55.819 0.348 RESID 354 (N): CB 37.928 37.928 38.031 -0.103 RESID 354 (N): H 8.524 8.524 8.452 0.072 RESID 355 (K): N 118.850 118.850 119.944 -1.094 RESID 355 (K): HA 3.820 3.820 3.923 -0.103 RESID 355 (K): C 178.266 178.266 178.978 -0.712 RESID 355 (K): CA 61.698 61.698 59.909 1.789 RESID 355 (K): CB 33.000 33.000 32.184 0.816 RESID 355 (K): H 8.599 8.599 7.659 0.940 RESID 356 (R): N 118.226 118.226 119.466 -1.240 RESID 356 (R): HA 3.940 3.940 4.116 -0.176 RESID 356 (R): C 177.676 177.676 178.296 -0.620 RESID 356 (R): CA 59.316 59.316 58.868 0.448 RESID 356 (R): CB 30.266 30.266 30.338 -0.072 RESID 356 (R): H 7.809 7.809 7.574 0.235 RESID 357 (A): N 120.780 120.780 123.054 -2.274 RESID 357 (A): HA 4.104 4.104 4.076 0.028 RESID 357 (A): C 181.157 181.157 180.010 1.147 RESID 357 (A): CA 55.118 55.118 55.040 0.078 RESID 357 (A): CB 18.064 18.064 18.269 -0.205 RESID 357 (A): H 8.155 8.155 8.247 -0.092 RESID 358 (I): N 116.468 116.468 116.852 -0.384 RESID 358 (I): HA 3.590 3.590 3.706 -0.116 RESID 358 (I): C 179.458 179.458 177.939 1.519 RESID 358 (I): CA 65.775 65.775 63.166 2.609 RESID 358 (I): CB 38.592 38.592 36.685 1.907 RESID 358 (I): H 7.929 7.929 8.454 -0.525 RESID 359 (R): N 119.937 119.937 119.676 0.261 RESID 359 (R): HA 3.998 3.998 4.010 -0.012 RESID 359 (R): C 179.124 179.124 179.103 0.021 RESID 359 (R): CA 60.029 60.029 59.686 0.343 RESID 359 (R): CB 30.576 30.576 29.759 0.817 RESID 359 (R): H 8.672 8.672 7.492 1.180 RESID 360 (N): N 116.359 116.359 117.996 -1.637 RESID 360 (N): HA 4.575 4.575 4.456 0.119 RESID 360 (N): C 175.723 175.723 176.426 -0.703 RESID 360 (N): CA 54.215 54.215 56.149 -1.934 RESID 360 (N): CB 38.575 38.575 38.418 0.157 RESID 360 (N): H 8.454 8.454 7.970 0.484 RESID 361 (S): N 115.734 115.734 116.243 -0.509 RESID 361 (S): HA 3.995 3.995 4.162 -0.167 RESID 361 (S): C 176.129 176.129 175.828 0.301 RESID 361 (S): CA 62.349 62.349 61.961 0.388 RESID 361 (S): CB 63.664 63.664 62.846 0.818 RESID 361 (S): H 7.617 7.617 7.603 0.014 RESID 362 (A): N 124.421 124.421 123.629 0.792 RESID 362 (A): HA 3.770 3.770 3.792 -0.022 RESID 362 (A): C 178.482 178.482 178.079 0.403 RESID 362 (A): CA 54.821 54.821 54.040 0.781 RESID 362 (A): CB 18.347 18.347 17.828 0.519 RESID 362 (A): H 6.868 6.868 7.622 -0.754 RESID 363 (K): N 122.319 122.319 117.575 4.744 RESID 363 (K): HA 2.913 2.913 4.076 -1.163 RESID 363 (K): C 180.669 180.669 179.501 1.168 RESID 363 (K): CA 59.567 59.567 58.477 1.090 RESID 363 (K): CB 31.563 31.563 32.177 -0.614 RESID 363 (K): H 8.317 8.317 7.551 0.766 RESID 364 (E): N 118.666 118.666 118.300 0.366 RESID 364 (E): HA 4.015 4.015 4.211 -0.196 RESID 364 (E): C 176.609 176.609 177.516 -0.907 RESID 364 (E): CA 58.674 58.674 58.276 0.398 RESID 364 (E): CB 29.058 29.058 30.089 -1.031 RESID 364 (E): H 7.935 7.935 8.133 -0.198 RESID 365 (A): N 121.145 121.145 119.748 1.397 RESID 365 (A): HA 4.663 4.663 4.652 0.011 RESID 365 (A): C 177.688 177.688 175.431 2.257 RESID 365 (A): CA 50.931 50.931 51.047 -0.117 RESID 365 (A): CB 18.566 18.566 19.854 -1.288 RESID 365 (A): H 7.049 7.049 8.049 -1.000 RESID 366 (D): N 121.103 121.103 115.890 5.213 RESID 366 (D): HA 4.338 4.338 4.263 0.075 RESID 366 (D): C 175.644 175.644 175.087 0.557 RESID 366 (D): CA 55.898 55.898 54.729 1.169 RESID 366 (D): CB 39.353 39.353 40.874 -1.521 RESID 366 (D): H 8.099 8.099 7.081 1.018 RESID 367 (Y): N 110.700 110.700 120.714 -10.014 RESID 367 (Y): HA 2.485 2.485 3.920 -1.435 RESID 367 (Y): C 174.307 174.307 175.561 -1.254 RESID 367 (Y): CA 61.064 61.064 58.751 2.313 RESID 367 (Y): CB 34.242 34.242 37.858 -3.616 RESID 367 (Y): H 8.364 8.364 8.689 -0.325 RESID 368 (F): N 111.305 111.305 115.680 -4.375 RESID 368 (F): HA 4.666 4.666 4.189 0.477 RESID 368 (F): C 177.162 177.162 176.727 0.435 RESID 368 (F): CA 56.561 56.561 58.376 -1.815 RESID 368 (F): CB 36.514 36.514 36.239 0.275 RESID 368 (F): H 7.666 7.666 7.285 0.381 RESID 369 (G): N 106.300 106.300 106.509 -0.209 RESID 369 (G): C 174.446 174.446 174.275 0.171 RESID 369 (G): CA 45.780 45.780 45.226 0.554 RESID 369 (G): H 7.671 7.671 8.746 -1.075 RESID 370 (D): N 122.876 122.876 121.126 1.750 RESID 370 (D): HA 5.323 5.323 4.994 0.329 RESID 370 (D): C 176.360 176.360 176.472 -0.112 RESID 370 (D): CA 53.322 53.322 53.027 0.295 RESID 370 (D): CB 41.391 41.391 41.437 -0.046 RESID 370 (D): H 8.331 8.331 7.949 0.382 RESID 371 (A): N 121.771 121.771 123.374 -1.603 RESID 371 (A): HA 3.600 3.600 3.803 -0.203 RESID 371 (A): C 179.111 179.111 179.157 -0.046 RESID 371 (A): CA 56.038 56.038 54.587 1.451 RESID 371 (A): CB 17.942 17.942 18.550 -0.608 RESID 371 (A): H 8.282 8.282 8.433 -0.151 RESID 372 (D): N 116.273 116.273 118.495 -2.222 RESID 372 (D): HA 4.359 4.359 4.353 0.006 RESID 372 (D): C 177.019 177.019 177.404 -0.385 RESID 372 (D): CA 55.832 55.832 57.029 -1.197 RESID 372 (D): CB 39.190 39.190 40.614 -1.424 RESID 372 (D): H 9.068 9.068 8.805 0.263 RESID 373 (K): N 120.180 120.180 115.735 4.445 RESID 373 (K): HA 4.723 4.723 4.617 0.106 RESID 373 (K): C 175.542 175.542 176.037 -0.495 RESID 373 (K): CA 54.787 54.787 54.779 0.008 RESID 373 (K): CB 32.179 32.179 31.641 0.538 RESID 373 (K): H 8.050 8.050 7.696 0.354 RESID 374 (A): N 122.498 122.498 123.845 -1.347 RESID 374 (A): HA 3.068 3.068 4.039 -0.971 RESID 374 (A): C 177.781 177.781 179.093 -1.312 RESID 374 (A): CA 56.962 56.962 56.072 0.890 RESID 374 (A): CB 17.855 17.855 18.137 -0.282 RESID 374 (A): H 7.045 7.045 7.748 -0.703 RESID 375 (T): N 108.573 108.573 112.777 -4.204 RESID 375 (T): HA 4.044 4.044 3.999 0.045 RESID 375 (T): C 177.647 177.647 176.546 1.101 RESID 375 (T): CA 66.201 66.201 67.458 -1.257 RESID 375 (T): CB 68.334 68.334 68.160 0.174 RESID 375 (T): H 8.285 8.285 8.324 -0.039 RESID 376 (T): N 120.018 120.018 119.596 0.422 RESID 376 (T): HA 4.147 4.147 4.083 0.064 RESID 376 (T): C 175.499 175.499 176.430 -0.931 RESID 376 (T): CA 66.145 66.145 66.596 -0.451 RESID 376 (T): CB 69.382 69.382 68.541 0.841 RESID 376 (T): H 7.359 7.359 7.544 -0.185 RESID 377 (I): N 122.319 122.319 122.509 -0.190 RESID 377 (I): HA 3.168 3.168 3.873 -0.705 RESID 377 (I): C 177.879 177.879 178.174 -0.295 RESID 377 (I): CA 67.070 67.070 65.582 1.488 RESID 377 (I): CB 38.257 38.257 37.646 0.611 RESID 377 (I): H 8.346 8.346 8.576 -0.230 RESID 378 (D): N 117.696 117.696 119.611 -1.915 RESID 378 (D): HA 4.739 4.739 4.313 0.426 RESID 378 (D): C 180.094 180.094 178.426 1.668 RESID 378 (D): CA 58.044 58.044 58.046 -0.002 RESID 378 (D): CB 39.648 39.648 40.903 -1.255 RESID 378 (D): H 8.991 8.991 8.535 0.456 RESID 379 (E): N 121.956 121.956 119.208 2.748 RESID 379 (E): HA 4.174 4.174 4.073 0.101 RESID 379 (E): C 179.679 179.679 179.112 0.567 RESID 379 (E): CA 59.572 59.572 59.100 0.472 RESID 379 (E): CB 29.324 29.324 29.651 -0.327 RESID 379 (E): H 7.946 7.946 7.644 0.302 RESID 380 (Q): N 120.733 120.733 119.737 0.996 RESID 380 (Q): HA 4.171 4.171 4.088 0.083 RESID 380 (Q): C 178.288 178.288 178.689 -0.401 RESID 380 (Q): CA 59.994 59.994 59.184 0.809 RESID 380 (Q): CB 29.566 29.566 29.106 0.460 RESID 380 (Q): H 8.357 8.357 8.531 -0.174 RESID 381 (V): N 120.353 120.353 118.952 1.401 RESID 381 (V): HA 3.536 3.536 3.664 -0.128 RESID 381 (V): C 178.220 178.220 178.196 0.024 RESID 381 (V): CA 67.557 67.557 66.366 1.191 RESID 381 (V): CB 31.349 31.349 30.755 0.594 RESID 381 (V): H 9.484 9.484 8.416 1.068 RESID 382 (G): N 106.926 106.926 107.941 -1.015 RESID 382 (G): C 174.843 174.843 176.430 -1.587 RESID 382 (G): CA 47.694 47.694 47.186 0.508 RESID 382 (G): H 8.169 8.169 7.905 0.264 RESID 383 (L): N 120.610 120.610 122.528 -1.918 RESID 383 (L): HA 4.151 4.151 4.034 0.117 RESID 383 (L): C 180.087 180.087 178.909 1.178 RESID 383 (L): CA 57.974 57.974 57.493 0.481 RESID 383 (L): CB 42.125 42.125 41.749 0.376 RESID 383 (L): H 7.568 7.568 8.049 -0.481 RESID 384 (I): N 120.213 120.213 119.841 0.372 RESID 384 (I): HA 3.416 3.416 3.580 -0.164 RESID 384 (I): C 178.310 178.310 178.049 0.261 RESID 384 (I): CA 66.069 66.069 65.692 0.377 RESID 384 (I): CB 38.233 38.233 37.777 0.456 RESID 384 (I): H 8.057 8.057 7.836 0.221 RESID 385 (V): N 115.546 115.546 114.149 1.397 RESID 385 (V): HA 3.560 3.560 3.639 -0.079 RESID 385 (V): C 177.921 177.921 176.625 1.296 RESID 385 (V): CA 66.702 66.702 65.421 1.282 RESID 385 (V): CB 31.565 31.565 31.742 -0.177 RESID 385 (V): H 8.672 8.672 8.157 0.515 RESID 386 (D): N 117.831 117.831 118.190 -0.359 RESID 386 (D): HA 4.571 4.571 4.530 0.041 RESID 386 (D): C 177.238 177.238 177.764 -0.526 RESID 386 (D): CA 56.184 56.184 56.063 0.121 RESID 386 (D): CB 40.632 40.632 41.635 -1.003 RESID 386 (D): H 7.988 7.988 7.734 0.254 RESID 387 (S): N 114.761 114.761 115.133 -0.372 RESID 387 (S): HA 4.577 4.577 4.484 0.093 RESID 387 (S): C 173.645 173.645 174.119 -0.474 RESID 387 (S): CA 59.694 59.694 60.272 -0.578 RESID 387 (S): CB 64.588 64.588 63.864 0.724 RESID 387 (S): H 7.755 7.755 7.671 0.084 RESID 388 (L): N 121.610 121.610 120.513 1.097 RESID 388 (L): HA 4.506 4.506 4.323 0.183 RESID 388 (L): C 177.071 177.071 174.792 2.279 RESID 388 (L): CA 54.490 54.490 54.482 0.008 RESID 388 (L): CB 42.414 42.414 43.112 -0.698 RESID 388 (L): H 7.083 7.083 7.347 -0.264 RESID 389 (N): N 122.154 122.154 116.704 5.450 RESID 389 (N): HA 4.748 4.748 4.729 0.019 RESID 389 (N): C 175.144 175.144 175.592 -0.448 RESID 389 (N): CA 51.898 51.898 52.020 -0.123 RESID 389 (N): CB 37.762 37.762 40.313 -2.551 RESID 389 (N): H 9.587 9.587 8.090 1.497 RESID 390 (D): N 116.882 116.882 119.013 -2.131 RESID 390 (D): HA 4.288 4.288 4.242 0.046 RESID 390 (D): C 178.601 178.601 177.949 0.652 RESID 390 (D): CA 58.992 58.992 57.494 1.498 RESID 390 (D): CB 40.168 40.168 40.535 -0.367 RESID 390 (D): H 8.504 8.504 8.837 -0.333 RESID 391 (E): N 119.807 119.807 118.788 1.019 RESID 391 (E): HA 4.048 4.048 4.064 -0.016 RESID 391 (E): C 179.549 179.549 179.118 0.431 RESID 391 (E): CA 59.943 59.943 59.156 0.787 RESID 391 (E): CB 29.119 29.119 29.407 -0.288 RESID 391 (E): H 8.318 8.318 8.569 -0.251 RESID 392 (E): N 121.747 121.747 119.251 2.496 RESID 392 (E): HA 4.151 4.151 4.201 -0.050 RESID 392 (E): C 180.544 180.544 179.045 1.499 RESID 392 (E): CA 58.307 58.307 58.039 0.268 RESID 392 (E): CB 30.933 30.933 29.331 1.603 RESID 392 (E): H 8.709 8.709 7.813 0.896 RESID 393 (L): N 123.523 123.523 121.153 2.370 RESID 393 (L): HA 3.923 3.923 4.090 -0.167 RESID 393 (L): C 178.151 178.151 179.529 -1.378 RESID 393 (L): CA 58.642 58.642 57.918 0.724 RESID 393 (L): CB 42.304 42.304 41.541 0.763 RESID 393 (L): H 8.930 8.930 8.172 0.758 RESID 394 (V): N 118.071 118.071 118.792 -0.721 RESID 394 (V): HA 3.527 3.527 3.683 -0.156 RESID 394 (V): C 177.701 177.701 177.345 0.356 RESID 394 (V): CA 66.494 66.494 65.502 0.992 RESID 394 (V): CB 32.103 32.103 30.949 1.154 RESID 394 (V): H 7.304 7.304 7.580 -0.276 RESID 395 (S): N 112.686 112.686 116.071 -3.385 RESID 395 (S): HA 4.238 4.238 4.132 0.106 RESID 395 (S): C 177.618 177.618 176.727 0.891 RESID 395 (S): CA 61.410 61.410 62.176 -0.766 RESID 395 (S): CB 63.002 63.002 63.147 -0.145 RESID 395 (S): H 7.906 7.906 7.664 0.242 RESID 396 (T): N 118.003 118.003 114.783 3.220 RESID 396 (T): HA 3.767 3.767 3.888 -0.121 RESID 396 (T): C 175.404 175.404 176.437 -1.033 RESID 396 (T): CA 67.763 67.763 65.555 2.208 RESID 396 (T): CB 68.498 68.498 68.617 -0.119 RESID 396 (T): H 8.511 8.511 8.320 0.191 RESID 397 (A): N 123.373 123.373 125.112 -1.739 RESID 397 (A): HA 3.857 3.857 3.844 0.013 RESID 397 (A): C 180.173 180.173 179.250 0.923 RESID 397 (A): CA 56.079 56.079 55.254 0.825 RESID 397 (A): CB 17.767 17.767 18.229 -0.462 RESID 397 (A): H 8.268 8.268 8.003 0.265 RESID 398 (D): N 118.963 118.963 119.088 -0.125 RESID 398 (D): HA 4.382 4.382 4.297 0.085 RESID 398 (D): C 179.471 179.471 178.935 0.536 RESID 398 (D): CA 57.692 57.692 57.703 -0.011 RESID 398 (D): CB 40.015 40.015 40.589 -0.574 RESID 398 (D): H 8.585 8.585 8.475 0.110 RESID 399 (K): N 120.591 120.591 119.532 1.059 RESID 399 (K): HA 4.050 4.050 4.094 -0.044 RESID 399 (K): C 180.082 180.082 179.239 0.843 RESID 399 (K): CA 60.001 60.001 58.600 1.401 RESID 399 (K): CB 34.080 34.080 32.110 1.970 RESID 399 (K): H 8.003 8.003 7.755 0.248 RESID 400 (I): N 120.602 120.602 119.956 0.646 RESID 400 (I): HA 3.687 3.687 3.742 -0.055 RESID 400 (I): C 177.770 177.770 177.904 -0.134 RESID 400 (I): CA 64.860 64.860 64.637 0.223 RESID 400 (I): CB 38.253 38.253 37.766 0.487 RESID 400 (I): H 7.877 7.877 7.893 -0.016 RESID 401 (K): N 120.036 120.036 119.475 0.561 RESID 401 (K): HA 4.032 4.032 4.077 -0.045 RESID 401 (K): C 178.423 178.423 178.906 -0.483 RESID 401 (K): CA 58.735 58.735 58.799 -0.064 RESID 401 (K): CB 32.325 32.325 31.752 0.573 RESID 401 (K): H 8.260 8.260 7.994 0.266 RESID 402 (A): N 118.655 118.655 119.659 -1.004 RESID 402 (A): HA 4.205 4.205 4.389 -0.184 RESID 402 (A): C 177.949 177.949 177.909 0.040 RESID 402 (A): CA 53.673 53.673 53.352 0.321 RESID 402 (A): CB 19.018 19.018 19.210 -0.192 RESID 402 (A): H 7.564 7.564 7.792 -0.228 RESID 403 (N): N 113.964 113.964 116.718 -2.754 RESID 403 (N): HA 4.841 4.841 4.872 -0.031 RESID 403 (N): C 174.866 174.866 175.072 -0.206 RESID 403 (N): CA 52.485 52.485 52.809 -0.324 RESID 403 (N): CB 37.659 37.659 38.897 -1.238 RESID 403 (N): H 7.397 7.397 7.661 -0.264 RESID 404 (A): N 131.057 131.057 124.204 6.853 RESID 404 (A): HA 4.160 4.160 4.312 -0.152 RESID 404 (A): C 180.575 180.575 179.238 1.337 RESID 404 (A): CA 56.271 56.271 54.932 1.339 RESID 404 (A): CB 18.357 18.357 18.746 -0.389 RESID 404 (A): H 9.143 9.143 8.683 0.460 RESID 405 (A): N 117.862 117.862 118.828 -0.966 RESID 405 (A): HA 4.362 4.362 4.244 0.118 RESID 405 (A): C 179.218 179.218 178.422 0.796 RESID 405 (A): CA 53.931 53.931 53.212 0.719 RESID 405 (A): CB 18.226 18.226 18.833 -0.607 RESID 405 (A): H 8.315 8.315 8.184 0.131 RESID 406 (G): N 106.895 106.895 106.255 0.640 RESID 406 (G): C 175.175 175.175 174.035 1.140 RESID 406 (G): CA 45.363 45.363 44.245 1.118 RESID 406 (G): H 7.908 7.908 7.846 0.062 RESID 407 (A): N 120.775 120.775 124.462 -3.687 RESID 407 (A): HA 3.971 3.971 4.000 -0.029 RESID 407 (A): C 177.879 177.879 178.583 -0.704 RESID 407 (A): CA 56.076 56.076 55.486 0.590 RESID 407 (A): CB 19.120 19.120 18.963 0.157 RESID 407 (A): H 7.574 7.574 7.484 0.090 RESID 408 (K): N 117.628 117.628 117.630 -0.002 RESID 408 (K): HA 3.352 3.352 3.898 -0.546 RESID 408 (K): C 178.064 178.064 177.955 0.109 RESID 408 (K): CA 61.404 61.404 59.511 1.893 RESID 408 (K): CB 31.311 31.311 31.597 -0.286 RESID 408 (K): H 8.755 8.755 8.186 0.569 RESID 409 (E): N 116.005 116.005 118.930 -2.925 RESID 409 (E): HA 3.994 3.994 4.129 -0.135 RESID 409 (E): C 179.508 179.508 178.898 0.610 RESID 409 (E): CA 59.300 59.300 58.956 0.344 RESID 409 (E): CB 28.978 28.978 28.636 0.342 RESID 409 (E): H 7.708 7.708 7.737 -0.029 RESID 410 (V): N 120.216 120.216 120.775 -0.559 RESID 410 (V): HA 3.786 3.786 3.727 0.059 RESID 410 (V): C 179.087 179.087 177.740 1.347 RESID 410 (V): CA 66.066 66.066 66.454 -0.388 RESID 410 (V): CB 32.060 32.060 31.565 0.495 RESID 410 (V): H 7.494 7.494 7.290 0.204 RESID 411 (L): N 121.293 121.293 120.907 0.386 RESID 411 (L): HA 3.871 3.871 3.928 -0.057 RESID 411 (L): C 178.844 178.844 179.302 -0.458 RESID 411 (L): CA 58.100 58.100 57.376 0.724 RESID 411 (L): CB 42.047 42.047 40.757 1.290 RESID 411 (L): H 8.371 8.371 8.224 0.147 RESID 412 (K): N 119.536 119.536 118.788 0.748 RESID 412 (K): HA 4.206 4.206 4.220 -0.014 RESID 412 (K): C 179.347 179.347 179.087 0.260 RESID 412 (K): CA 60.924 60.924 59.732 1.192 RESID 412 (K): CB 32.216 32.216 32.140 0.076 RESID 412 (K): H 8.818 8.818 8.384 0.434 RESID 413 (E): N 120.780 120.780 118.919 1.861 RESID 413 (E): HA 4.127 4.127 4.078 0.049 RESID 413 (E): C 179.469 179.469 178.868 0.601 RESID 413 (E): CA 59.720 59.720 59.426 0.294 RESID 413 (E): CB 29.021 29.021 29.191 -0.170 RESID 413 (E): H 7.882 7.882 7.384 0.498 RESID 414 (S): N 116.823 116.823 116.132 0.691 RESID 414 (S): HA 3.765 3.765 4.064 -0.299 RESID 414 (S): C 176.091 176.091 176.590 -0.499 RESID 414 (S): CA 63.550 63.550 61.992 1.558 RESID 414 (S): CB 63.718 63.718 62.793 0.925 RESID 414 (S): H 8.296 8.296 7.987 0.309 RESID 415 (A): N 123.230 123.230 125.531 -2.301 RESID 415 (A): HA 3.831 3.831 3.892 -0.061 RESID 415 (A): C 177.963 177.963 179.253 -1.290 RESID 415 (A): CA 55.415 55.415 55.335 0.080 RESID 415 (A): CB 19.432 19.432 18.271 1.161 RESID 415 (A): H 8.805 8.805 8.334 0.471 RESID 416 (K): N 117.753 117.753 118.513 -0.760 RESID 416 (K): HA 3.972 3.972 4.051 -0.079 RESID 416 (K): C 178.198 178.198 178.858 -0.660 RESID 416 (K): CA 59.817 59.817 58.908 0.909 RESID 416 (K): CB 32.247 32.247 31.725 0.522 RESID 416 (K): H 8.085 8.085 7.751 0.334 RESID 417 (T): N 114.597 114.597 117.063 -2.466 RESID 417 (T): HA 4.075 4.075 4.028 0.047 RESID 417 (T): C 177.541 177.541 176.987 0.554 RESID 417 (T): CA 66.473 66.473 66.743 -0.270 RESID 417 (T): CB 69.070 69.070 68.439 0.631 RESID 417 (T): H 7.923 7.923 7.666 0.257 RESID 418 (I): N 124.160 124.160 121.906 2.254 RESID 418 (I): HA 3.662 3.662 3.654 0.008 RESID 418 (I): C 178.114 178.114 177.491 0.623 RESID 418 (I): CA 65.626 65.626 65.760 -0.134 RESID 418 (I): CB 38.297 38.297 37.534 0.763 RESID 418 (I): H 7.984 7.984 8.309 -0.325 RESID 419 (V): N 121.566 121.566 120.184 1.382 RESID 419 (V): HA 4.156 4.156 4.110 0.046 RESID 419 (V): C 181.424 181.424 178.490 2.934 RESID 419 (V): CA 65.808 65.808 65.325 0.483 RESID 419 (V): CB 31.892 31.892 31.234 0.658 RESID 419 (V): H 8.551 8.551 7.842 0.709 RESID 420 (D): N 123.788 123.788 119.341 4.447 RESID 420 (D): HA 4.477 4.477 4.489 -0.012 RESID 420 (D): C 178.220 178.220 178.382 -0.162 RESID 420 (D): CA 57.548 57.548 56.371 1.177 RESID 420 (D): CB 39.850 39.850 41.082 -1.232 RESID 420 (D): H 9.354 9.354 7.930 1.424 RESID 421 (S): N 111.960 111.960 113.880 -1.920 RESID 421 (S): HA 4.526 4.526 4.449 0.077 RESID 421 (S): C 175.345 175.345 175.184 0.161 RESID 421 (S): CA 59.433 59.433 59.267 0.166 RESID 421 (S): CB 64.264 64.264 63.782 0.482 RESID 421 (S): H 7.862 7.862 7.945 -0.083 RESID 422 (G): N 110.240 110.240 108.966 1.274 RESID 422 (G): C 175.158 175.158 175.052 0.106 RESID 422 (G): CA 45.606 45.606 45.713 -0.107 RESID 422 (G): H 8.063 8.063 7.520 0.543 RESID 423 (K): N 120.213 120.213 119.214 0.999 RESID 423 (K): HA 4.083 4.083 4.276 -0.193 RESID 423 (K): C 176.681 176.681 176.405 0.276 RESID 423 (K): CA 59.417 59.417 57.752 1.665 RESID 423 (K): CB 33.453 33.453 33.635 -0.182 RESID 423 (K): H 7.992 7.992 8.180 -0.188 RESID 424 (L): N 114.357 114.357 119.554 -5.197 RESID 424 (L): HA 4.848 4.848 4.857 -0.009 RESID 424 (L): C 174.161 174.161 173.917 0.244 RESID 424 (L): CA 52.225 52.225 51.521 0.704 RESID 424 (L): CB 46.075 46.075 44.739 1.335 RESID 424 (L): H 6.865 6.865 7.408 -0.543 RESID 425 (P): HA 4.650 4.650 4.817 -0.167 RESID 425 (P): C 177.559 177.559 177.850 -0.291 RESID 425 (P): CA 61.643 61.643 62.344 -0.701 RESID 425 (P): CB 32.422 32.422 32.567 -0.145 RESID 426 (S): N 117.043 117.043 117.747 -0.704 RESID 426 (S): HA 3.824 3.824 4.091 -0.267 RESID 426 (S): C 177.202 177.202 176.521 0.681 RESID 426 (S): CA 61.708 61.708 62.561 -0.853 RESID 426 (S): CB 62.706 62.706 62.464 0.242 RESID 426 (S): H 8.999 8.999 8.863 0.136 RESID 427 (S): N 114.761 114.761 117.010 -2.249 RESID 427 (S): HA 4.112 4.112 4.336 -0.224 RESID 427 (S): C 176.526 176.526 175.052 1.474 RESID 427 (S): CA 60.650 60.650 61.086 -0.436 RESID 427 (S): CB 62.213 62.213 62.879 -0.666 RESID 427 (S): H 8.115 8.115 8.545 -0.430 RESID 428 (L): N 120.408 120.408 119.102 1.306 RESID 428 (L): HA 4.435 4.435 4.380 0.055 RESID 428 (L): C 176.698 176.698 176.934 -0.236 RESID 428 (L): CA 55.847 55.847 56.150 -0.303 RESID 428 (L): CB 42.586 42.586 42.123 0.463 RESID 428 (L): H 7.320 7.320 7.823 -0.503 RESID 429 (L): N 117.860 117.860 116.627 1.233 RESID 429 (L): HA 4.995 4.995 4.508 0.487 RESID 429 (L): C 178.320 178.320 178.312 0.008 RESID 429 (L): CA 52.672 52.672 56.353 -3.681 RESID 429 (L): CB 43.039 43.039 42.656 0.383 RESID 429 (L): H 7.325 7.325 7.823 -0.498 RESID 430 (S): N 112.664 112.664 111.603 1.061 RESID 430 (S): HA 4.259 4.259 4.321 -0.062 RESID 430 (S): C 175.288 175.288 175.370 -0.082 RESID 430 (S): CA 61.247 61.247 61.120 0.127 RESID 430 (S): CB 64.058 64.058 61.075 2.982 RESID 430 (S): H 6.990 6.990 8.298 -1.308 RESID 431 (Y): N 125.624 125.624 122.045 3.579 RESID 431 (Y): HA 4.060 4.060 3.984 0.076 RESID 431 (Y): C 176.064 176.064 175.821 0.243 RESID 431 (Y): CA 61.449 61.449 61.675 -0.226 RESID 431 (Y): CB 38.282 38.282 38.525 -0.243 RESID 431 (Y): H 10.433 10.433 8.021 2.412 RESID 432 (F): N 113.203 113.203 113.174 0.029 RESID 432 (F): HA 4.314 4.314 4.607 -0.293 RESID 432 (F): C 173.901 173.901 174.849 -0.948 RESID 432 (F): CA 59.810 59.810 58.195 1.615 RESID 432 (F): CB 43.249 43.249 39.167 4.082 RESID 432 (F): H 7.955 7.955 8.267 -0.312 N HA C CA CB H RESID 348 (K): 2.968 -0.067 0.046 0.947 0.413 0.305 RESID 349 (A): 0.863 -0.092 0.416 0.138 0.174 0.148 RESID 350 (A): 0.786 0.239 -0.757 -0.530 0.099 -0.102 RESID 351 (K): 1.170 0.271 -0.387 0.242 0.307 0.248 RESID 352 (K): -1.352 -0.053 0.691 0.757 0.043 0.483 RESID 353 (K): 0.437 0.027 0.100 0.835 0.257 -0.460 RESID 354 (N): 2.376 0.122 -0.170 0.348 -0.103 0.072 RESID 355 (K): -1.094 -0.103 -0.712 1.789 0.816 0.940 RESID 356 (R): -1.240 -0.176 -0.620 0.448 -0.072 0.235 RESID 357 (A): -2.274 0.028 1.147 0.078 -0.205 -0.092 RESID 358 (I): -0.384 -0.116 1.519 2.609 1.907 -0.525 RESID 359 (R): 0.261 -0.012 0.021 0.343 0.817 1.180 RESID 360 (N): -1.637 0.119 -0.703 -1.934 0.157 0.484 RESID 361 (S): -0.509 -0.167 0.301 0.388 0.818 0.014 RESID 362 (A): 0.792 -0.022 0.403 0.781 0.519 -0.754 RESID 363 (K): 4.744 -1.163 1.168 1.090 -0.614 0.766 RESID 364 (E): 0.366 -0.196 -0.907 0.398 -1.031 -0.198 RESID 365 (A): 1.397 0.011 2.257 -0.117 -1.288 -1.000 RESID 366 (D): 5.213 0.075 0.557 1.169 -1.521 1.018 RESID 367 (Y): -10.014 -1.435 -1.254 2.313 -3.616 -0.325 RESID 368 (F): -4.375 0.477 0.435 -1.815 0.275 0.381 RESID 369 (G): -0.209 ----- 0.171 0.554 ----- -1.075 RESID 370 (D): 1.750 0.329 -0.112 0.295 -0.046 0.382 RESID 371 (A): -1.603 -0.203 -0.046 1.451 -0.608 -0.151 RESID 372 (D): -2.222 0.006 -0.385 -1.197 -1.424 0.263 RESID 373 (K): 4.445 0.106 -0.495 0.008 0.538 0.354 RESID 374 (A): -1.347 -0.971 -1.312 0.890 -0.282 -0.703 RESID 375 (T): -4.204 0.045 1.101 -1.257 0.174 -0.039 RESID 376 (T): 0.422 0.064 -0.931 -0.451 0.841 -0.185 RESID 377 (I): -0.190 -0.705 -0.295 1.488 0.611 -0.230 RESID 378 (D): -1.915 0.426 1.668 -0.002 -1.255 0.456 RESID 379 (E): 2.748 0.101 0.567 0.472 -0.327 0.302 RESID 380 (Q): 0.996 0.083 -0.401 0.809 0.460 -0.174 RESID 381 (V): 1.401 -0.128 0.024 1.191 0.594 1.068 RESID 382 (G): -1.015 ----- -1.587 0.508 ----- 0.264 RESID 383 (L): -1.918 0.117 1.178 0.481 0.376 -0.481 RESID 384 (I): 0.372 -0.164 0.261 0.377 0.456 0.221 RESID 385 (V): 1.397 -0.079 1.296 1.282 -0.177 0.515 RESID 386 (D): -0.359 0.041 -0.526 0.121 -1.003 0.254 RESID 387 (S): -0.372 0.093 -0.474 -0.578 0.724 0.084 RESID 388 (L): 1.097 0.183 2.279 0.008 -0.698 -0.264 RESID 389 (N): 5.450 0.019 -0.448 -0.123 -2.551 1.497 RESID 390 (D): -2.131 0.046 0.652 1.498 -0.367 -0.333 RESID 391 (E): 1.019 -0.016 0.431 0.787 -0.288 -0.251 RESID 392 (E): 2.496 -0.050 1.499 0.268 1.603 0.896 RESID 393 (L): 2.370 -0.167 -1.378 0.724 0.763 0.758 RESID 394 (V): -0.721 -0.156 0.356 0.992 1.154 -0.276 RESID 395 (S): -3.385 0.106 0.891 -0.766 -0.145 0.242 RESID 396 (T): 3.220 -0.121 -1.033 2.208 -0.119 0.191 RESID 397 (A): -1.739 0.013 0.923 0.825 -0.462 0.265 RESID 398 (D): -0.125 0.085 0.536 -0.011 -0.574 0.110 RESID 399 (K): 1.059 -0.044 0.843 1.401 1.970 0.248 RESID 400 (I): 0.646 -0.055 -0.134 0.223 0.487 -0.016 RESID 401 (K): 0.561 -0.045 -0.483 -0.064 0.573 0.266 RESID 402 (A): -1.004 -0.184 0.040 0.321 -0.192 -0.228 RESID 403 (N): -2.754 -0.031 -0.206 -0.324 -1.238 -0.264 RESID 404 (A): 6.853 -0.152 1.337 1.339 -0.389 0.460 RESID 405 (A): -0.966 0.118 0.796 0.719 -0.607 0.131 RESID 406 (G): 0.640 ----- 1.140 1.118 ----- 0.062 RESID 407 (A): -3.687 -0.029 -0.704 0.590 0.157 0.090 RESID 408 (K): -0.002 -0.546 0.109 1.893 -0.286 0.569 RESID 409 (E): -2.925 -0.135 0.610 0.344 0.342 -0.029 RESID 410 (V): -0.559 0.059 1.347 -0.388 0.495 0.204 RESID 411 (L): 0.386 -0.057 -0.458 0.724 1.290 0.147 RESID 412 (K): 0.748 -0.014 0.260 1.192 0.076 0.434 RESID 413 (E): 1.861 0.049 0.601 0.294 -0.170 0.498 RESID 414 (S): 0.691 -0.299 -0.499 1.558 0.925 0.309 RESID 415 (A): -2.301 -0.061 -1.290 0.080 1.161 0.471 RESID 416 (K): -0.760 -0.079 -0.660 0.909 0.522 0.334 RESID 417 (T): -2.466 0.047 0.554 -0.270 0.631 0.257 RESID 418 (I): 2.254 0.008 0.623 -0.134 0.763 -0.325 RESID 419 (V): 1.382 0.046 2.934 0.483 0.658 0.709 RESID 420 (D): 4.447 -0.012 -0.162 1.177 -1.232 1.424 RESID 421 (S): -1.920 0.077 0.161 0.166 0.482 -0.083 RESID 422 (G): 1.274 ----- 0.106 -0.107 ----- 0.543 RESID 423 (K): 0.999 -0.193 0.276 1.665 -0.182 -0.188 RESID 424 (L): -5.197 -0.009 0.244 0.704 1.335 -0.543 RESID 425 (P): ----- -0.167 -0.291 -0.701 -0.145 ----- RESID 426 (S): -0.704 -0.267 0.681 -0.853 0.242 0.136 RESID 427 (S): -2.249 -0.224 1.474 -0.436 -0.666 -0.430 RESID 428 (L): 1.306 0.055 -0.236 -0.303 0.463 -0.503 RESID 429 (L): 1.233 0.487 0.008 -3.681 0.383 -0.498 RESID 430 (S): 1.061 -0.062 -0.082 0.127 2.982 -1.308 RESID 431 (Y): 3.579 0.076 0.243 -0.226 -0.243 2.412 RESID 432 (F): 0.029 -0.293 -0.948 1.615 4.082 -0.312 DATA CS_STAT_INFO N RMS: 2.518 ppm Count: 85 Average Difference: -0.051 +/- 2.533 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 82 Average Difference: 0.061 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 86 Average Difference: -0.186 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 86 Average Difference: -0.392 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.036 ppm Count: 82 Average Difference: -0.129 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 85 Average Difference: -0.134 +/- 0.571 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 119.151 -2.410 RESID 347 (S): HA 4.355 4.355 4.634 -0.279 RESID 347 (S): C 176.272 176.272 175.280 0.992 RESID 347 (S): CA 59.651 59.651 58.190 1.461 RESID 347 (S): CB 63.231 63.231 61.953 1.278 RESID 347 (S): H 8.311 8.311 8.662 -0.351 RESID 348 (K): N 124.398 124.398 121.364 3.034 RESID 348 (K): HA 4.142 4.142 3.965 0.177 RESID 348 (K): C 178.743 178.743 177.628 1.115 RESID 348 (K): CA 59.304 59.304 59.326 -0.022 RESID 348 (K): CB 32.301 32.301 31.964 0.337 RESID 348 (K): H 8.611 8.611 8.027 0.584 RESID 349 (A): N 122.494 122.494 121.266 1.228 RESID 349 (A): HA 4.137 4.137 4.310 -0.173 RESID 349 (A): C 179.869 179.869 179.490 0.379 RESID 349 (A): CA 54.811 54.811 54.050 0.761 RESID 349 (A): CB 18.284 18.284 18.073 0.211 RESID 349 (A): H 8.245 8.245 8.371 -0.126 RESID 350 (A): N 121.576 121.576 121.861 -0.285 RESID 350 (A): HA 4.136 4.136 3.982 0.154 RESID 350 (A): C 178.743 178.743 179.434 -0.691 RESID 350 (A): CA 54.632 54.632 54.598 0.034 RESID 350 (A): CB 18.299 18.299 18.218 0.081 RESID 350 (A): H 8.014 8.014 7.717 0.297 RESID 351 (K): N 119.618 119.618 118.807 0.811 RESID 351 (K): HA 4.196 4.196 3.907 0.289 RESID 351 (K): C 178.485 178.485 179.083 -0.598 RESID 351 (K): CA 60.014 60.014 59.882 0.132 RESID 351 (K): CB 32.511 32.511 32.197 0.314 RESID 351 (K): H 7.831 7.831 8.110 -0.279 RESID 352 (K): N 118.080 118.080 118.575 -0.495 RESID 352 (K): HA 3.958 3.958 4.085 -0.127 RESID 352 (K): C 179.564 179.564 178.543 1.021 RESID 352 (K): CA 60.092 60.092 59.071 1.021 RESID 352 (K): CB 32.550 32.550 32.525 0.025 RESID 352 (K): H 7.905 7.905 7.431 0.474 RESID 353 (K): N 119.878 119.878 119.823 0.055 RESID 353 (K): HA 4.023 4.023 4.001 0.022 RESID 353 (K): C 179.270 179.270 178.959 0.311 RESID 353 (K): CA 59.806 59.806 59.135 0.671 RESID 353 (K): CB 32.324 32.324 32.039 0.285 RESID 353 (K): H 7.934 7.934 7.977 -0.043 RESID 354 (N): N 119.780 119.780 117.634 2.146 RESID 354 (N): HA 4.557 4.557 4.447 0.110 RESID 354 (N): C 177.395 177.395 177.395 0.000 RESID 354 (N): CA 56.167 56.167 55.848 0.319 RESID 354 (N): CB 37.928 37.928 37.966 -0.038 RESID 354 (N): H 8.524 8.524 8.493 0.031 RESID 355 (K): N 118.850 118.850 119.515 -0.665 RESID 355 (K): HA 3.820 3.820 3.919 -0.099 RESID 355 (K): C 178.266 178.266 178.743 -0.477 RESID 355 (K): CA 61.698 61.698 59.844 1.854 RESID 355 (K): CB 33.000 33.000 32.172 0.828 RESID 355 (K): H 8.599 8.599 7.572 1.027 RESID 356 (R): N 118.226 118.226 118.032 0.194 RESID 356 (R): HA 3.940 3.940 4.179 -0.239 RESID 356 (R): C 177.676 177.676 178.361 -0.685 RESID 356 (R): CA 59.316 59.316 58.870 0.446 RESID 356 (R): CB 30.266 30.266 29.695 0.571 RESID 356 (R): H 7.809 7.809 7.625 0.184 RESID 357 (A): N 120.780 120.780 123.064 -2.284 RESID 357 (A): HA 4.104 4.104 4.116 -0.012 RESID 357 (A): C 181.157 181.157 179.264 1.893 RESID 357 (A): CA 55.118 55.118 54.753 0.365 RESID 357 (A): CB 18.064 18.064 18.213 -0.149 RESID 357 (A): H 8.155 8.155 7.970 0.185 RESID 358 (I): N 116.468 116.468 117.474 -1.006 RESID 358 (I): HA 3.590 3.590 3.657 -0.067 RESID 358 (I): C 179.458 179.458 177.800 1.658 RESID 358 (I): CA 65.775 65.775 64.614 1.161 RESID 358 (I): CB 38.592 38.592 37.803 0.789 RESID 358 (I): H 7.929 7.929 8.027 -0.098 RESID 359 (R): N 119.937 119.937 120.190 -0.253 RESID 359 (R): HA 3.998 3.998 4.044 -0.046 RESID 359 (R): C 179.124 179.124 178.890 0.234 RESID 359 (R): CA 60.029 60.029 59.561 0.468 RESID 359 (R): CB 30.576 30.576 29.838 0.738 RESID 359 (R): H 8.672 8.672 7.549 1.123 RESID 360 (N): N 116.359 116.359 118.190 -1.831 RESID 360 (N): HA 4.575 4.575 4.448 0.127 RESID 360 (N): C 175.723 175.723 176.688 -0.965 RESID 360 (N): CA 54.215 54.215 55.323 -1.108 RESID 360 (N): CB 38.575 38.575 37.733 0.842 RESID 360 (N): H 8.454 8.454 8.414 0.040 RESID 361 (S): N 115.734 115.734 116.559 -0.825 RESID 361 (S): HA 3.995 3.995 4.128 -0.133 RESID 361 (S): C 176.129 176.129 176.039 0.090 RESID 361 (S): CA 62.349 62.349 62.022 0.327 RESID 361 (S): CB 63.664 63.664 62.806 0.858 RESID 361 (S): H 7.617 7.617 7.714 -0.097 RESID 362 (A): N 124.421 124.421 123.696 0.725 RESID 362 (A): HA 3.770 3.770 3.740 0.030 RESID 362 (A): C 178.482 178.482 178.212 0.270 RESID 362 (A): CA 54.821 54.821 53.831 0.990 RESID 362 (A): CB 18.347 18.347 17.887 0.460 RESID 362 (A): H 6.868 6.868 7.521 -0.653 RESID 363 (K): N 122.319 122.319 117.499 4.820 RESID 363 (K): HA 2.913 2.913 4.104 -1.191 RESID 363 (K): C 180.669 180.669 179.398 1.271 RESID 363 (K): CA 59.567 59.567 58.778 0.789 RESID 363 (K): CB 31.563 31.563 32.274 -0.711 RESID 363 (K): H 8.317 8.317 7.381 0.936 RESID 364 (E): N 118.666 118.666 117.438 1.228 RESID 364 (E): HA 4.015 4.015 4.250 -0.235 RESID 364 (E): C 176.609 176.609 178.009 -1.400 RESID 364 (E): CA 58.674 58.674 58.266 0.409 RESID 364 (E): CB 29.058 29.058 30.059 -1.001 RESID 364 (E): H 7.935 7.935 8.336 -0.401 RESID 365 (A): N 121.145 121.145 120.060 1.085 RESID 365 (A): HA 4.663 4.663 4.578 0.085 RESID 365 (A): C 177.688 177.688 175.577 2.111 RESID 365 (A): CA 50.931 50.931 50.784 0.147 RESID 365 (A): CB 18.566 18.566 19.853 -1.287 RESID 365 (A): H 7.049 7.049 7.813 -0.764 RESID 366 (D): N 121.103 121.103 116.424 4.679 RESID 366 (D): HA 4.338 4.338 4.281 0.057 RESID 366 (D): C 175.644 175.644 175.224 0.420 RESID 366 (D): CA 55.898 55.898 54.600 1.298 RESID 366 (D): CB 39.353 39.353 40.997 -1.644 RESID 366 (D): H 8.099 8.099 7.213 0.886 RESID 367 (Y): N 110.700 110.700 121.945 -11.245 RESID 367 (Y): HA 2.485 2.485 3.950 -1.465 RESID 367 (Y): C 174.307 174.307 175.786 -1.479 RESID 367 (Y): CA 61.064 61.064 58.685 2.379 RESID 367 (Y): CB 34.242 34.242 37.810 -3.568 RESID 367 (Y): H 8.364 8.364 8.821 -0.457 RESID 368 (F): N 111.305 111.305 116.076 -4.771 RESID 368 (F): HA 4.666 4.666 4.223 0.443 RESID 368 (F): C 177.162 177.162 176.159 1.003 RESID 368 (F): CA 56.561 56.561 58.890 -2.329 RESID 368 (F): CB 36.514 36.514 35.813 0.701 RESID 368 (F): H 7.666 7.666 7.729 -0.063 RESID 369 (G): N 106.300 106.300 105.645 0.655 RESID 369 (G): C 174.446 174.446 174.497 -0.051 RESID 369 (G): CA 45.780 45.780 45.055 0.725 RESID 369 (G): H 7.671 7.671 8.181 -0.510 RESID 370 (D): N 122.876 122.876 121.111 1.765 RESID 370 (D): HA 5.323 5.323 4.837 0.486 RESID 370 (D): C 176.360 176.360 176.365 -0.005 RESID 370 (D): CA 53.322 53.322 53.552 -0.230 RESID 370 (D): CB 41.391 41.391 41.236 0.155 RESID 370 (D): H 8.331 8.331 8.050 0.281 RESID 371 (A): N 121.771 121.771 123.438 -1.667 RESID 371 (A): HA 3.600 3.600 3.830 -0.230 RESID 371 (A): C 179.111 179.111 178.649 0.462 RESID 371 (A): CA 56.038 56.038 54.614 1.424 RESID 371 (A): CB 17.942 17.942 18.314 -0.371 RESID 371 (A): H 8.282 8.282 8.370 -0.088 RESID 372 (D): N 116.273 116.273 116.049 0.224 RESID 372 (D): HA 4.359 4.359 4.480 -0.121 RESID 372 (D): C 177.019 177.019 176.857 0.162 RESID 372 (D): CA 55.832 55.832 55.696 0.136 RESID 372 (D): CB 39.190 39.190 40.615 -1.425 RESID 372 (D): H 9.068 9.068 8.745 0.323 RESID 373 (K): N 120.180 120.180 116.277 3.903 RESID 373 (K): HA 4.723 4.723 4.671 0.052 RESID 373 (K): C 175.542 175.542 176.248 -0.706 RESID 373 (K): CA 54.787 54.787 55.293 -0.506 RESID 373 (K): CB 32.179 32.179 32.061 0.118 RESID 373 (K): H 8.050 8.050 7.793 0.257 RESID 374 (A): N 122.498 122.498 123.796 -1.298 RESID 374 (A): HA 3.068 3.068 4.139 -1.071 RESID 374 (A): C 177.781 177.781 179.253 -1.472 RESID 374 (A): CA 56.962 56.962 56.258 0.704 RESID 374 (A): CB 17.855 17.855 18.246 -0.391 RESID 374 (A): H 7.045 7.045 7.454 -0.409 RESID 375 (T): N 108.573 108.573 112.712 -4.139 RESID 375 (T): HA 4.044 4.044 4.042 0.002 RESID 375 (T): C 177.647 177.647 176.481 1.166 RESID 375 (T): CA 66.201 66.201 67.531 -1.330 RESID 375 (T): CB 68.334 68.334 68.191 0.143 RESID 375 (T): H 8.285 8.285 8.355 -0.070 RESID 376 (T): N 120.018 120.018 119.922 0.096 RESID 376 (T): HA 4.147 4.147 4.098 0.049 RESID 376 (T): C 175.499 175.499 176.458 -0.959 RESID 376 (T): CA 66.145 66.145 66.666 -0.521 RESID 376 (T): CB 69.382 69.382 68.485 0.897 RESID 376 (T): H 7.359 7.359 7.477 -0.118 RESID 377 (I): N 122.319 122.319 122.719 -0.400 RESID 377 (I): HA 3.168 3.168 3.974 -0.806 RESID 377 (I): C 177.879 177.879 178.143 -0.264 RESID 377 (I): CA 67.070 67.070 65.743 1.327 RESID 377 (I): CB 38.257 38.257 37.737 0.520 RESID 377 (I): H 8.346 8.346 8.611 -0.265 RESID 378 (D): N 117.696 117.696 120.267 -2.571 RESID 378 (D): HA 4.739 4.739 4.298 0.441 RESID 378 (D): C 180.094 180.094 178.463 1.631 RESID 378 (D): CA 58.044 58.044 58.173 -0.129 RESID 378 (D): CB 39.648 39.648 40.898 -1.250 RESID 378 (D): H 8.991 8.991 8.441 0.550 RESID 379 (E): N 121.956 121.956 119.640 2.316 RESID 379 (E): HA 4.174 4.174 3.970 0.204 RESID 379 (E): C 179.679 179.679 179.230 0.449 RESID 379 (E): CA 59.572 59.572 59.482 0.090 RESID 379 (E): CB 29.324 29.324 29.729 -0.405 RESID 379 (E): H 7.946 7.946 7.898 0.048 RESID 380 (Q): N 120.733 120.733 119.594 1.139 RESID 380 (Q): HA 4.171 4.171 4.097 0.074 RESID 380 (Q): C 178.288 178.288 178.840 -0.552 RESID 380 (Q): CA 59.994 59.994 59.172 0.822 RESID 380 (Q): CB 29.566 29.566 29.151 0.415 RESID 380 (Q): H 8.357 8.357 8.541 -0.184 RESID 381 (V): N 120.353 120.353 119.261 1.092 RESID 381 (V): HA 3.536 3.536 3.548 -0.012 RESID 381 (V): C 178.220 178.220 178.281 -0.061 RESID 381 (V): CA 67.557 67.557 66.676 0.881 RESID 381 (V): CB 31.349 31.349 30.773 0.576 RESID 381 (V): H 9.484 9.484 8.677 0.807 RESID 382 (G): N 106.926 106.926 107.917 -0.991 RESID 382 (G): C 174.843 174.843 176.438 -1.595 RESID 382 (G): CA 47.694 47.694 47.222 0.472 RESID 382 (G): H 8.169 8.169 7.941 0.228 RESID 383 (L): N 120.610 120.610 122.907 -2.297 RESID 383 (L): HA 4.151 4.151 3.944 0.207 RESID 383 (L): C 180.087 180.087 178.911 1.176 RESID 383 (L): CA 57.974 57.974 57.663 0.311 RESID 383 (L): CB 42.125 42.125 41.749 0.376 RESID 383 (L): H 7.568 7.568 8.139 -0.571 RESID 384 (I): N 120.213 120.213 119.425 0.788 RESID 384 (I): HA 3.416 3.416 3.563 -0.147 RESID 384 (I): C 178.310 178.310 178.058 0.252 RESID 384 (I): CA 66.069 66.069 65.686 0.383 RESID 384 (I): CB 38.233 38.233 37.686 0.547 RESID 384 (I): H 8.057 8.057 8.213 -0.156 RESID 385 (V): N 115.546 115.546 114.517 1.029 RESID 385 (V): HA 3.560 3.560 3.627 -0.067 RESID 385 (V): C 177.921 177.921 176.643 1.278 RESID 385 (V): CA 66.702 66.702 65.481 1.221 RESID 385 (V): CB 31.565 31.565 31.705 -0.140 RESID 385 (V): H 8.672 8.672 8.157 0.515 RESID 386 (D): N 117.831 117.831 118.296 -0.465 RESID 386 (D): HA 4.571 4.571 4.507 0.064 RESID 386 (D): C 177.238 177.238 177.866 -0.628 RESID 386 (D): CA 56.184 56.184 56.185 -0.001 RESID 386 (D): CB 40.632 40.632 41.558 -0.926 RESID 386 (D): H 7.988 7.988 7.728 0.260 RESID 387 (S): N 114.761 114.761 114.138 0.623 RESID 387 (S): HA 4.577 4.577 4.387 0.190 RESID 387 (S): C 173.645 173.645 174.950 -1.305 RESID 387 (S): CA 59.694 59.694 60.022 -0.328 RESID 387 (S): CB 64.588 64.588 63.804 0.784 RESID 387 (S): H 7.755 7.755 8.040 -0.285 RESID 388 (L): N 121.610 121.610 120.360 1.250 RESID 388 (L): HA 4.506 4.506 4.300 0.206 RESID 388 (L): C 177.071 177.071 175.091 1.980 RESID 388 (L): CA 54.490 54.490 54.445 0.045 RESID 388 (L): CB 42.414 42.414 42.837 -0.423 RESID 388 (L): H 7.083 7.083 7.537 -0.454 RESID 389 (N): N 122.154 122.154 115.901 6.253 RESID 389 (N): HA 4.748 4.748 4.842 -0.094 RESID 389 (N): C 175.144 175.144 175.785 -0.641 RESID 389 (N): CA 51.898 51.898 51.649 0.249 RESID 389 (N): CB 37.762 37.762 40.329 -2.567 RESID 389 (N): H 9.587 9.587 8.109 1.478 RESID 390 (D): N 116.882 116.882 119.330 -2.448 RESID 390 (D): HA 4.288 4.288 4.236 0.052 RESID 390 (D): C 178.601 178.601 177.778 0.823 RESID 390 (D): CA 58.992 58.992 57.580 1.412 RESID 390 (D): CB 40.168 40.168 40.395 -0.227 RESID 390 (D): H 8.504 8.504 8.866 -0.362 RESID 391 (E): N 119.807 119.807 119.312 0.495 RESID 391 (E): HA 4.048 4.048 4.096 -0.048 RESID 391 (E): C 179.549 179.549 179.125 0.424 RESID 391 (E): CA 59.943 59.943 59.118 0.825 RESID 391 (E): CB 29.119 29.119 29.438 -0.319 RESID 391 (E): H 8.318 8.318 8.581 -0.263 RESID 392 (E): N 121.747 121.747 119.169 2.578 RESID 392 (E): HA 4.151 4.151 4.167 -0.016 RESID 392 (E): C 180.544 180.544 179.069 1.475 RESID 392 (E): CA 58.307 58.307 58.179 0.128 RESID 392 (E): CB 30.933 30.933 29.252 1.681 RESID 392 (E): H 8.709 8.709 7.783 0.926 RESID 393 (L): N 123.523 123.523 120.489 3.034 RESID 393 (L): HA 3.923 3.923 4.050 -0.127 RESID 393 (L): C 178.151 178.151 179.459 -1.308 RESID 393 (L): CA 58.642 58.642 57.968 0.674 RESID 393 (L): CB 42.304 42.304 41.508 0.796 RESID 393 (L): H 8.930 8.930 8.015 0.915 RESID 394 (V): N 118.071 118.071 118.420 -0.349 RESID 394 (V): HA 3.527 3.527 3.497 0.030 RESID 394 (V): C 177.701 177.701 178.086 -0.385 RESID 394 (V): CA 66.494 66.494 66.890 -0.396 RESID 394 (V): CB 32.103 32.103 31.216 0.887 RESID 394 (V): H 7.304 7.304 7.552 -0.248 RESID 395 (S): N 112.686 112.686 116.280 -3.594 RESID 395 (S): HA 4.238 4.238 4.202 0.036 RESID 395 (S): C 177.618 177.618 176.979 0.639 RESID 395 (S): CA 61.410 61.410 62.435 -1.026 RESID 395 (S): CB 63.002 63.002 62.938 0.064 RESID 395 (S): H 7.906 7.906 7.661 0.245 RESID 396 (T): N 118.003 118.003 114.863 3.140 RESID 396 (T): HA 3.767 3.767 4.047 -0.280 RESID 396 (T): C 175.404 175.404 176.415 -1.011 RESID 396 (T): CA 67.763 67.763 65.923 1.840 RESID 396 (T): CB 68.498 68.498 68.709 -0.211 RESID 396 (T): H 8.511 8.511 8.422 0.089 RESID 397 (A): N 123.373 123.373 124.522 -1.149 RESID 397 (A): HA 3.857 3.857 3.938 -0.081 RESID 397 (A): C 180.173 180.173 178.969 1.204 RESID 397 (A): CA 56.079 56.079 55.118 0.961 RESID 397 (A): CB 17.767 17.767 18.258 -0.491 RESID 397 (A): H 8.268 8.268 8.191 0.077 RESID 398 (D): N 118.963 118.963 117.967 0.996 RESID 398 (D): HA 4.382 4.382 4.342 0.040 RESID 398 (D): C 179.471 179.471 178.673 0.798 RESID 398 (D): CA 57.692 57.692 57.562 0.130 RESID 398 (D): CB 40.015 40.015 40.914 -0.899 RESID 398 (D): H 8.585 8.585 8.445 0.140 RESID 399 (K): N 120.591 120.591 118.907 1.684 RESID 399 (K): HA 4.050 4.050 4.123 -0.073 RESID 399 (K): C 180.082 180.082 179.229 0.853 RESID 399 (K): CA 60.001 60.001 58.505 1.496 RESID 399 (K): CB 34.080 34.080 32.150 1.930 RESID 399 (K): H 8.003 8.003 7.549 0.454 RESID 400 (I): N 120.602 120.602 120.459 0.143 RESID 400 (I): HA 3.687 3.687 3.916 -0.229 RESID 400 (I): C 177.770 177.770 178.376 -0.606 RESID 400 (I): CA 64.860 64.860 64.909 -0.049 RESID 400 (I): CB 38.253 38.253 37.874 0.379 RESID 400 (I): H 7.877 7.877 8.015 -0.138 RESID 401 (K): N 120.036 120.036 120.286 -0.250 RESID 401 (K): HA 4.032 4.032 4.000 0.032 RESID 401 (K): C 178.423 178.423 178.364 0.059 RESID 401 (K): CA 58.735 58.735 59.499 -0.764 RESID 401 (K): CB 32.325 32.325 32.570 -0.245 RESID 401 (K): H 8.260 8.260 8.410 -0.150 RESID 402 (A): N 118.655 118.655 119.079 -0.424 RESID 402 (A): HA 4.205 4.205 4.321 -0.116 RESID 402 (A): C 177.949 177.949 177.859 0.090 RESID 402 (A): CA 53.673 53.673 53.110 0.563 RESID 402 (A): CB 19.018 19.018 19.574 -0.556 RESID 402 (A): H 7.564 7.564 7.691 -0.127 RESID 403 (N): N 113.964 113.964 117.332 -3.368 RESID 403 (N): HA 4.841 4.841 4.815 0.026 RESID 403 (N): C 174.866 174.866 175.212 -0.346 RESID 403 (N): CA 52.485 52.485 52.747 -0.262 RESID 403 (N): CB 37.659 37.659 39.384 -1.725 RESID 403 (N): H 7.397 7.397 7.691 -0.294 RESID 404 (A): N 131.057 131.057 127.688 3.369 RESID 404 (A): HA 4.160 4.160 4.312 -0.152 RESID 404 (A): C 180.575 180.575 178.695 1.880 RESID 404 (A): CA 56.271 56.271 54.538 1.732 RESID 404 (A): CB 18.357 18.357 18.928 -0.571 RESID 404 (A): H 9.143 9.143 8.647 0.496 RESID 405 (A): N 117.862 117.862 119.922 -2.060 RESID 405 (A): HA 4.362 4.362 4.156 0.206 RESID 405 (A): C 179.218 179.218 178.037 1.181 RESID 405 (A): CA 53.931 53.931 53.562 0.369 RESID 405 (A): CB 18.226 18.226 18.868 -0.642 RESID 405 (A): H 8.315 8.315 8.027 0.288 RESID 406 (G): N 106.895 106.895 105.244 1.651 RESID 406 (G): C 175.175 175.175 174.257 0.918 RESID 406 (G): CA 45.363 45.363 43.903 1.460 RESID 406 (G): H 7.908 7.908 7.539 0.369 RESID 407 (A): N 120.775 120.775 124.683 -3.908 RESID 407 (A): HA 3.971 3.971 4.048 -0.077 RESID 407 (A): C 177.879 177.879 178.618 -0.739 RESID 407 (A): CA 56.076 56.076 55.640 0.436 RESID 407 (A): CB 19.120 19.120 18.995 0.125 RESID 407 (A): H 7.574 7.574 7.656 -0.082 RESID 408 (K): N 117.628 117.628 118.658 -1.030 RESID 408 (K): HA 3.352 3.352 3.930 -0.578 RESID 408 (K): C 178.064 178.064 177.760 0.304 RESID 408 (K): CA 61.404 61.404 59.685 1.719 RESID 408 (K): CB 31.311 31.311 31.555 -0.244 RESID 408 (K): H 8.755 8.755 8.501 0.254 RESID 409 (E): N 116.005 116.005 118.132 -2.127 RESID 409 (E): HA 3.994 3.994 4.018 -0.024 RESID 409 (E): C 179.508 179.508 178.443 1.065 RESID 409 (E): CA 59.300 59.300 58.948 0.352 RESID 409 (E): CB 28.978 28.978 28.679 0.299 RESID 409 (E): H 7.708 7.708 8.247 -0.539 RESID 410 (V): N 120.216 120.216 121.269 -1.053 RESID 410 (V): HA 3.786 3.786 3.725 0.061 RESID 410 (V): C 179.087 179.087 177.867 1.220 RESID 410 (V): CA 66.066 66.066 66.390 -0.324 RESID 410 (V): CB 32.060 32.060 31.475 0.585 RESID 410 (V): H 7.494 7.494 7.455 0.039 RESID 411 (L): N 121.293 121.293 121.197 0.096 RESID 411 (L): HA 3.871 3.871 3.945 -0.074 RESID 411 (L): C 178.844 178.844 179.474 -0.630 RESID 411 (L): CA 58.100 58.100 57.518 0.582 RESID 411 (L): CB 42.047 42.047 40.110 1.937 RESID 411 (L): H 8.371 8.371 7.894 0.477 RESID 412 (K): N 119.536 119.536 118.692 0.844 RESID 412 (K): HA 4.206 4.206 4.206 0.000 RESID 412 (K): C 179.347 179.347 179.432 -0.085 RESID 412 (K): CA 60.924 60.924 59.819 1.105 RESID 412 (K): CB 32.216 32.216 32.059 0.157 RESID 412 (K): H 8.818 8.818 8.601 0.217 RESID 413 (E): N 120.780 120.780 120.371 0.409 RESID 413 (E): HA 4.127 4.127 4.120 0.007 RESID 413 (E): C 179.469 179.469 178.974 0.495 RESID 413 (E): CA 59.720 59.720 59.129 0.591 RESID 413 (E): CB 29.021 29.021 29.378 -0.357 RESID 413 (E): H 7.882 7.882 7.831 0.051 RESID 414 (S): N 116.823 116.823 115.546 1.277 RESID 414 (S): HA 3.765 3.765 4.195 -0.430 RESID 414 (S): C 176.091 176.091 176.783 -0.692 RESID 414 (S): CA 63.550 63.550 61.740 1.810 RESID 414 (S): CB 63.718 63.718 62.898 0.820 RESID 414 (S): H 8.296 8.296 8.090 0.206 RESID 415 (A): N 123.230 123.230 125.783 -2.553 RESID 415 (A): HA 3.831 3.831 3.880 -0.049 RESID 415 (A): C 177.963 177.963 179.170 -1.207 RESID 415 (A): CA 55.415 55.415 55.329 0.086 RESID 415 (A): CB 19.432 19.432 18.251 1.181 RESID 415 (A): H 8.805 8.805 8.532 0.273 RESID 416 (K): N 117.753 117.753 118.412 -0.659 RESID 416 (K): HA 3.972 3.972 4.059 -0.087 RESID 416 (K): C 178.198 178.198 179.091 -0.893 RESID 416 (K): CA 59.817 59.817 58.940 0.878 RESID 416 (K): CB 32.247 32.247 31.964 0.283 RESID 416 (K): H 8.085 8.085 8.057 0.028 RESID 417 (T): N 114.597 114.597 117.099 -2.502 RESID 417 (T): HA 4.075 4.075 4.031 0.044 RESID 417 (T): C 177.541 177.541 176.472 1.069 RESID 417 (T): CA 66.473 66.473 67.117 -0.644 RESID 417 (T): CB 69.070 69.070 68.419 0.651 RESID 417 (T): H 7.923 7.923 7.775 0.148 RESID 418 (I): N 124.160 124.160 122.126 2.034 RESID 418 (I): HA 3.662 3.662 3.734 -0.072 RESID 418 (I): C 178.114 178.114 177.764 0.350 RESID 418 (I): CA 65.626 65.626 65.911 -0.285 RESID 418 (I): CB 38.297 38.297 37.681 0.616 RESID 418 (I): H 7.984 7.984 8.237 -0.253 RESID 419 (V): N 121.566 121.566 121.134 0.432 RESID 419 (V): HA 4.156 4.156 4.140 0.016 RESID 419 (V): C 181.424 181.424 178.695 2.729 RESID 419 (V): CA 65.808 65.808 65.159 0.649 RESID 419 (V): CB 31.892 31.892 31.468 0.424 RESID 419 (V): H 8.551 8.551 8.341 0.210 RESID 420 (D): N 123.788 123.788 121.367 2.421 RESID 420 (D): HA 4.477 4.477 4.515 -0.038 RESID 420 (D): C 178.220 178.220 177.229 0.991 RESID 420 (D): CA 57.548 57.548 56.495 1.053 RESID 420 (D): CB 39.850 39.850 40.824 -0.974 RESID 420 (D): H 9.354 9.354 8.386 0.968 RESID 421 (S): N 111.960 111.960 112.506 -0.546 RESID 421 (S): HA 4.526 4.526 4.576 -0.050 RESID 421 (S): C 175.345 175.345 174.387 0.958 RESID 421 (S): CA 59.433 59.433 58.183 1.250 RESID 421 (S): CB 64.264 64.264 64.156 0.107 RESID 421 (S): H 7.862 7.862 7.346 0.516 RESID 422 (G): N 110.240 110.240 109.484 0.756 RESID 422 (G): C 175.158 175.158 175.302 -0.144 RESID 422 (G): CA 45.606 45.606 46.342 -0.736 RESID 422 (G): H 8.063 8.063 7.752 0.311 RESID 423 (K): N 120.213 120.213 119.164 1.049 RESID 423 (K): HA 4.083 4.083 4.186 -0.103 RESID 423 (K): C 176.681 176.681 176.648 0.033 RESID 423 (K): CA 59.417 59.417 58.088 1.329 RESID 423 (K): CB 33.453 33.453 33.251 0.202 RESID 423 (K): H 7.992 7.992 7.992 -0.000 RESID 424 (L): N 114.357 114.357 120.358 -6.001 RESID 424 (L): HA 4.848 4.848 4.801 0.047 RESID 424 (L): C 174.161 174.161 174.023 0.138 RESID 424 (L): CA 52.225 52.225 51.643 0.582 RESID 424 (L): CB 46.075 46.075 44.026 2.049 RESID 424 (L): H 6.865 6.865 7.311 -0.446 RESID 425 (P): HA 4.650 4.650 4.636 0.014 RESID 425 (P): C 177.559 177.559 178.226 -0.667 RESID 425 (P): CA 61.643 61.643 62.509 -0.866 RESID 425 (P): CB 32.422 32.422 32.315 0.107 RESID 426 (S): N 117.043 117.043 118.656 -1.613 RESID 426 (S): HA 3.824 3.824 4.046 -0.222 RESID 426 (S): C 177.202 177.202 175.814 1.388 RESID 426 (S): CA 61.708 61.708 61.701 0.007 RESID 426 (S): CB 62.706 62.706 62.557 0.149 RESID 426 (S): H 8.999 8.999 8.748 0.251 RESID 427 (S): N 114.761 114.761 116.984 -2.223 RESID 427 (S): HA 4.112 4.112 4.302 -0.190 RESID 427 (S): C 176.526 176.526 175.996 0.530 RESID 427 (S): CA 60.650 60.650 61.330 -0.680 RESID 427 (S): CB 62.213 62.213 63.001 -0.788 RESID 427 (S): H 8.115 8.115 8.207 -0.092 RESID 428 (L): N 120.408 120.408 118.581 1.827 RESID 428 (L): HA 4.435 4.435 4.290 0.145 RESID 428 (L): C 176.698 176.698 176.609 0.089 RESID 428 (L): CA 55.847 55.847 55.943 -0.096 RESID 428 (L): CB 42.586 42.586 42.316 0.270 RESID 428 (L): H 7.320 7.320 7.789 -0.469 RESID 429 (L): N 117.860 117.860 116.427 1.433 RESID 429 (L): HA 4.995 4.995 4.719 0.276 RESID 429 (L): C 178.320 178.320 177.121 1.199 RESID 429 (L): CA 52.672 52.672 53.680 -1.008 RESID 429 (L): CB 43.039 43.039 41.060 1.979 RESID 429 (L): H 7.325 7.325 7.410 -0.085 RESID 430 (S): N 112.664 112.664 116.250 -3.586 RESID 430 (S): HA 4.259 4.259 4.351 -0.092 RESID 430 (S): C 175.288 175.288 175.063 0.225 RESID 430 (S): CA 61.247 61.247 61.117 0.130 RESID 430 (S): CB 64.058 64.058 63.154 0.904 RESID 430 (S): H 6.990 6.990 7.783 -0.793 RESID 431 (Y): N 125.624 125.624 119.779 5.845 RESID 431 (Y): HA 4.060 4.060 4.213 -0.153 RESID 431 (Y): C 176.064 176.064 175.151 0.913 RESID 431 (Y): CA 61.449 61.449 59.987 1.462 RESID 431 (Y): CB 38.282 38.282 38.727 -0.445 RESID 431 (Y): H 10.433 10.433 8.005 2.428 RESID 432 (F): N 113.203 113.203 114.011 -0.808 RESID 432 (F): HA 4.314 4.314 4.476 -0.162 RESID 432 (F): C 173.901 173.901 175.203 -1.302 RESID 432 (F): CA 59.810 59.810 59.204 0.606 RESID 432 (F): CB 43.249 43.249 40.777 2.472 RESID 432 (F): H 7.955 7.955 7.785 0.170 N HA C CA CB H RESID 348 (K): 3.034 0.177 1.115 -0.022 0.337 0.584 RESID 349 (A): 1.228 -0.173 0.379 0.761 0.211 -0.126 RESID 350 (A): -0.285 0.154 -0.691 0.034 0.081 0.297 RESID 351 (K): 0.811 0.289 -0.598 0.132 0.314 -0.279 RESID 352 (K): -0.495 -0.127 1.021 1.021 0.025 0.474 RESID 353 (K): 0.055 0.022 0.311 0.671 0.285 -0.043 RESID 354 (N): 2.146 0.110 0.000 0.319 -0.038 0.031 RESID 355 (K): -0.665 -0.099 -0.477 1.854 0.828 1.027 RESID 356 (R): 0.194 -0.239 -0.685 0.446 0.571 0.184 RESID 357 (A): -2.284 -0.012 1.893 0.365 -0.149 0.185 RESID 358 (I): -1.006 -0.067 1.658 1.161 0.789 -0.098 RESID 359 (R): -0.253 -0.046 0.234 0.468 0.738 1.123 RESID 360 (N): -1.831 0.127 -0.965 -1.108 0.842 0.040 RESID 361 (S): -0.825 -0.133 0.090 0.327 0.858 -0.097 RESID 362 (A): 0.725 0.030 0.270 0.990 0.460 -0.653 RESID 363 (K): 4.820 -1.191 1.271 0.789 -0.711 0.936 RESID 364 (E): 1.228 -0.235 -1.400 0.409 -1.001 -0.401 RESID 365 (A): 1.085 0.085 2.111 0.147 -1.287 -0.764 RESID 366 (D): 4.679 0.057 0.420 1.298 -1.644 0.886 RESID 367 (Y): -11.245 -1.465 -1.479 2.379 -3.568 -0.457 RESID 368 (F): -4.771 0.443 1.003 -2.329 0.701 -0.063 RESID 369 (G): 0.655 ----- -0.051 0.725 ----- -0.510 RESID 370 (D): 1.765 0.486 -0.005 -0.230 0.155 0.281 RESID 371 (A): -1.667 -0.230 0.462 1.424 -0.371 -0.088 RESID 372 (D): 0.224 -0.121 0.162 0.136 -1.425 0.323 RESID 373 (K): 3.903 0.052 -0.706 -0.506 0.118 0.257 RESID 374 (A): -1.298 -1.071 -1.472 0.704 -0.391 -0.409 RESID 375 (T): -4.139 0.002 1.166 -1.330 0.143 -0.070 RESID 376 (T): 0.096 0.049 -0.959 -0.521 0.897 -0.118 RESID 377 (I): -0.400 -0.806 -0.264 1.327 0.520 -0.265 RESID 378 (D): -2.571 0.441 1.631 -0.129 -1.250 0.550 RESID 379 (E): 2.316 0.204 0.449 0.090 -0.405 0.048 RESID 380 (Q): 1.139 0.074 -0.552 0.822 0.415 -0.184 RESID 381 (V): 1.092 -0.012 -0.061 0.881 0.576 0.807 RESID 382 (G): -0.991 ----- -1.595 0.472 ----- 0.228 RESID 383 (L): -2.297 0.207 1.176 0.311 0.376 -0.571 RESID 384 (I): 0.788 -0.147 0.252 0.383 0.547 -0.156 RESID 385 (V): 1.029 -0.067 1.278 1.221 -0.140 0.515 RESID 386 (D): -0.465 0.064 -0.628 -0.001 -0.926 0.260 RESID 387 (S): 0.623 0.190 -1.305 -0.328 0.784 -0.285 RESID 388 (L): 1.250 0.206 1.980 0.045 -0.423 -0.454 RESID 389 (N): 6.253 -0.094 -0.641 0.249 -2.567 1.478 RESID 390 (D): -2.448 0.052 0.823 1.412 -0.227 -0.362 RESID 391 (E): 0.495 -0.048 0.424 0.825 -0.319 -0.263 RESID 392 (E): 2.578 -0.016 1.475 0.128 1.681 0.926 RESID 393 (L): 3.034 -0.127 -1.308 0.674 0.796 0.915 RESID 394 (V): -0.349 0.030 -0.385 -0.396 0.887 -0.248 RESID 395 (S): -3.594 0.036 0.639 -1.026 0.064 0.245 RESID 396 (T): 3.140 -0.280 -1.011 1.840 -0.211 0.089 RESID 397 (A): -1.149 -0.081 1.204 0.961 -0.491 0.077 RESID 398 (D): 0.996 0.040 0.798 0.130 -0.899 0.140 RESID 399 (K): 1.684 -0.073 0.853 1.496 1.930 0.454 RESID 400 (I): 0.143 -0.229 -0.606 -0.049 0.379 -0.138 RESID 401 (K): -0.250 0.032 0.059 -0.764 -0.245 -0.150 RESID 402 (A): -0.424 -0.116 0.090 0.563 -0.556 -0.127 RESID 403 (N): -3.368 0.026 -0.346 -0.262 -1.725 -0.294 RESID 404 (A): 3.369 -0.152 1.880 1.732 -0.571 0.496 RESID 405 (A): -2.060 0.206 1.181 0.369 -0.642 0.288 RESID 406 (G): 1.651 ----- 0.918 1.460 ----- 0.369 RESID 407 (A): -3.908 -0.077 -0.739 0.436 0.125 -0.082 RESID 408 (K): -1.030 -0.578 0.304 1.719 -0.244 0.254 RESID 409 (E): -2.127 -0.024 1.065 0.352 0.299 -0.539 RESID 410 (V): -1.053 0.061 1.220 -0.324 0.585 0.039 RESID 411 (L): 0.096 -0.074 -0.630 0.582 1.937 0.477 RESID 412 (K): 0.844 0.000 -0.085 1.105 0.157 0.217 RESID 413 (E): 0.409 0.007 0.495 0.591 -0.357 0.051 RESID 414 (S): 1.277 -0.430 -0.692 1.810 0.820 0.206 RESID 415 (A): -2.553 -0.049 -1.207 0.086 1.181 0.273 RESID 416 (K): -0.659 -0.087 -0.893 0.878 0.283 0.028 RESID 417 (T): -2.502 0.044 1.069 -0.644 0.651 0.148 RESID 418 (I): 2.034 -0.072 0.350 -0.285 0.616 -0.253 RESID 419 (V): 0.432 0.016 2.729 0.649 0.424 0.210 RESID 420 (D): 2.421 -0.038 0.991 1.053 -0.974 0.968 RESID 421 (S): -0.546 -0.050 0.958 1.250 0.107 0.516 RESID 422 (G): 0.756 ----- -0.144 -0.736 ----- 0.311 RESID 423 (K): 1.049 -0.103 0.033 1.329 0.202 -0.000 RESID 424 (L): -6.001 0.047 0.138 0.582 2.049 -0.446 RESID 425 (P): ----- 0.014 -0.667 -0.866 0.107 ----- RESID 426 (S): -1.613 -0.222 1.388 0.007 0.149 0.251 RESID 427 (S): -2.223 -0.190 0.530 -0.680 -0.788 -0.092 RESID 428 (L): 1.827 0.145 0.089 -0.096 0.270 -0.469 RESID 429 (L): 1.433 0.276 1.199 -1.008 1.979 -0.085 RESID 430 (S): -3.586 -0.092 0.225 0.130 0.904 -0.793 RESID 431 (Y): 5.845 -0.153 0.913 1.462 -0.445 2.428 RESID 432 (F): -0.808 -0.162 -1.302 0.606 2.472 0.170 DATA CS_STAT_INFO N RMS: 2.570 ppm Count: 85 Average Difference: 0.065 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 82 Average Difference: 0.069 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 86 Average Difference: -0.242 +/- 0.962 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 86 Average Difference: -0.423 +/- 0.829 ppm DATA CS_STAT_INFO CB RMS: 0.971 ppm Count: 82 Average Difference: -0.109 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 85 Average Difference: -0.121 +/- 0.514 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 115.451 1.290 RESID 347 (S): HA 4.355 4.355 4.280 0.075 RESID 347 (S): C 176.272 176.272 176.262 0.010 RESID 347 (S): CA 59.651 59.651 60.470 -0.819 RESID 347 (S): CB 63.231 63.231 63.372 -0.141 RESID 347 (S): H 8.311 8.311 8.617 -0.306 RESID 348 (K): N 124.398 124.398 120.825 3.573 RESID 348 (K): HA 4.142 4.142 4.328 -0.186 RESID 348 (K): C 178.743 178.743 178.785 -0.042 RESID 348 (K): CA 59.304 59.304 59.056 0.248 RESID 348 (K): CB 32.301 32.301 32.024 0.277 RESID 348 (K): H 8.611 8.611 8.235 0.376 RESID 349 (A): N 122.494 122.494 120.351 2.143 RESID 349 (A): HA 4.137 4.137 4.285 -0.148 RESID 349 (A): C 179.869 179.869 179.474 0.395 RESID 349 (A): CA 54.811 54.811 54.387 0.424 RESID 349 (A): CB 18.284 18.284 17.996 0.288 RESID 349 (A): H 8.245 8.245 7.713 0.532 RESID 350 (A): N 121.576 121.576 121.102 0.474 RESID 350 (A): HA 4.136 4.136 4.070 0.066 RESID 350 (A): C 178.743 178.743 179.108 -0.365 RESID 350 (A): CA 54.632 54.632 54.629 0.003 RESID 350 (A): CB 18.299 18.299 18.233 0.066 RESID 350 (A): H 8.014 8.014 7.577 0.437 RESID 351 (K): N 119.618 119.618 120.142 -0.524 RESID 351 (K): HA 4.196 4.196 3.872 0.324 RESID 351 (K): C 178.485 178.485 178.163 0.322 RESID 351 (K): CA 60.014 60.014 60.063 -0.049 RESID 351 (K): CB 32.511 32.511 32.114 0.397 RESID 351 (K): H 7.831 7.831 8.189 -0.358 RESID 352 (K): N 118.080 118.080 118.261 -0.181 RESID 352 (K): HA 3.958 3.958 3.989 -0.031 RESID 352 (K): C 179.564 179.564 178.915 0.649 RESID 352 (K): CA 60.092 60.092 59.526 0.566 RESID 352 (K): CB 32.550 32.550 32.280 0.270 RESID 352 (K): H 7.905 7.905 7.581 0.324 RESID 353 (K): N 119.878 119.878 119.127 0.751 RESID 353 (K): HA 4.023 4.023 3.992 0.031 RESID 353 (K): C 179.270 179.270 179.034 0.236 RESID 353 (K): CA 59.806 59.806 59.516 0.290 RESID 353 (K): CB 32.324 32.324 32.296 0.028 RESID 353 (K): H 7.934 7.934 7.457 0.477 RESID 354 (N): N 119.780 119.780 118.329 1.451 RESID 354 (N): HA 4.557 4.557 4.482 0.075 RESID 354 (N): C 177.395 177.395 177.667 -0.272 RESID 354 (N): CA 56.167 56.167 55.750 0.417 RESID 354 (N): CB 37.928 37.928 38.111 -0.183 RESID 354 (N): H 8.524 8.524 8.574 -0.050 RESID 355 (K): N 118.850 118.850 119.870 -1.020 RESID 355 (K): HA 3.820 3.820 3.908 -0.088 RESID 355 (K): C 178.266 178.266 179.047 -0.781 RESID 355 (K): CA 61.698 61.698 60.016 1.682 RESID 355 (K): CB 33.000 33.000 32.136 0.864 RESID 355 (K): H 8.599 8.599 8.664 -0.065 RESID 356 (R): N 118.226 118.226 119.437 -1.211 RESID 356 (R): HA 3.940 3.940 4.113 -0.173 RESID 356 (R): C 177.676 177.676 178.234 -0.558 RESID 356 (R): CA 59.316 59.316 58.927 0.389 RESID 356 (R): CB 30.266 30.266 30.281 -0.015 RESID 356 (R): H 7.809 7.809 7.543 0.266 RESID 357 (A): N 120.780 120.780 122.640 -1.860 RESID 357 (A): HA 4.104 4.104 3.990 0.114 RESID 357 (A): C 181.157 181.157 179.681 1.476 RESID 357 (A): CA 55.118 55.118 55.180 -0.062 RESID 357 (A): CB 18.064 18.064 18.486 -0.423 RESID 357 (A): H 8.155 8.155 8.017 0.138 RESID 358 (I): N 116.468 116.468 116.943 -0.475 RESID 358 (I): HA 3.590 3.590 3.710 -0.120 RESID 358 (I): C 179.458 179.458 178.271 1.187 RESID 358 (I): CA 65.775 65.775 63.560 2.215 RESID 358 (I): CB 38.592 38.592 36.725 1.867 RESID 358 (I): H 7.929 7.929 8.584 -0.655 RESID 359 (R): N 119.937 119.937 120.016 -0.079 RESID 359 (R): HA 3.998 3.998 4.014 -0.016 RESID 359 (R): C 179.124 179.124 178.901 0.223 RESID 359 (R): CA 60.029 60.029 60.141 -0.112 RESID 359 (R): CB 30.576 30.576 29.804 0.772 RESID 359 (R): H 8.672 8.672 7.544 1.128 RESID 360 (N): N 116.359 116.359 117.834 -1.475 RESID 360 (N): HA 4.575 4.575 4.521 0.054 RESID 360 (N): C 175.723 175.723 176.632 -0.909 RESID 360 (N): CA 54.215 54.215 55.768 -1.553 RESID 360 (N): CB 38.575 38.575 37.913 0.663 RESID 360 (N): H 8.454 8.454 8.401 0.053 RESID 361 (S): N 115.734 115.734 115.981 -0.247 RESID 361 (S): HA 3.995 3.995 4.196 -0.201 RESID 361 (S): C 176.129 176.129 175.929 0.200 RESID 361 (S): CA 62.349 62.349 61.811 0.538 RESID 361 (S): CB 63.664 63.664 62.930 0.734 RESID 361 (S): H 7.617 7.617 7.583 0.034 RESID 362 (A): N 124.421 124.421 123.748 0.673 RESID 362 (A): HA 3.770 3.770 3.876 -0.106 RESID 362 (A): C 178.482 178.482 178.283 0.199 RESID 362 (A): CA 54.821 54.821 54.151 0.670 RESID 362 (A): CB 18.347 18.347 17.950 0.397 RESID 362 (A): H 6.868 6.868 7.649 -0.781 RESID 363 (K): N 122.319 122.319 117.382 4.937 RESID 363 (K): HA 2.913 2.913 4.110 -1.197 RESID 363 (K): C 180.669 180.669 179.382 1.287 RESID 363 (K): CA 59.567 59.567 59.203 0.364 RESID 363 (K): CB 31.563 31.563 32.415 -0.852 RESID 363 (K): H 8.317 8.317 7.578 0.739 RESID 364 (E): N 118.666 118.666 118.020 0.646 RESID 364 (E): HA 4.015 4.015 4.213 -0.198 RESID 364 (E): C 176.609 176.609 178.186 -1.577 RESID 364 (E): CA 58.674 58.674 58.518 0.156 RESID 364 (E): CB 29.058 29.058 29.544 -0.486 RESID 364 (E): H 7.935 7.935 7.659 0.276 RESID 365 (A): N 121.145 121.145 120.570 0.575 RESID 365 (A): HA 4.663 4.663 4.410 0.253 RESID 365 (A): C 177.688 177.688 175.626 2.062 RESID 365 (A): CA 50.931 50.931 51.585 -0.654 RESID 365 (A): CB 18.566 18.566 19.516 -0.950 RESID 365 (A): H 7.049 7.049 7.963 -0.914 RESID 366 (D): N 121.103 121.103 116.607 4.496 RESID 366 (D): HA 4.338 4.338 4.265 0.073 RESID 366 (D): C 175.644 175.644 175.280 0.364 RESID 366 (D): CA 55.898 55.898 55.056 0.842 RESID 366 (D): CB 39.353 39.353 40.526 -1.173 RESID 366 (D): H 8.099 8.099 7.161 0.938 RESID 367 (Y): N 110.700 110.700 119.845 -9.145 RESID 367 (Y): HA 2.485 2.485 4.116 -1.631 RESID 367 (Y): C 174.307 174.307 176.223 -1.916 RESID 367 (Y): CA 61.064 61.064 58.349 2.715 RESID 367 (Y): CB 34.242 34.242 38.195 -3.953 RESID 367 (Y): H 8.364 8.364 8.799 -0.435 RESID 368 (F): N 111.305 111.305 117.266 -5.961 RESID 368 (F): HA 4.666 4.666 4.192 0.474 RESID 368 (F): C 177.162 177.162 176.368 0.794 RESID 368 (F): CA 56.561 56.561 58.624 -2.063 RESID 368 (F): CB 36.514 36.514 36.737 -0.223 RESID 368 (F): H 7.666 7.666 7.858 -0.192 RESID 369 (G): N 106.300 106.300 104.641 1.659 RESID 369 (G): C 174.446 174.446 175.153 -0.707 RESID 369 (G): CA 45.780 45.780 45.208 0.572 RESID 369 (G): H 7.671 7.671 8.480 -0.809 RESID 370 (D): N 122.876 122.876 121.003 1.873 RESID 370 (D): HA 5.323 5.323 4.983 0.340 RESID 370 (D): C 176.360 176.360 176.173 0.187 RESID 370 (D): CA 53.322 53.322 53.635 -0.313 RESID 370 (D): CB 41.391 41.391 41.245 0.146 RESID 370 (D): H 8.331 8.331 8.230 0.101 RESID 371 (A): N 121.771 121.771 122.745 -0.974 RESID 371 (A): HA 3.600 3.600 3.879 -0.279 RESID 371 (A): C 179.111 179.111 178.788 0.323 RESID 371 (A): CA 56.038 56.038 54.726 1.312 RESID 371 (A): CB 17.942 17.942 18.709 -0.767 RESID 371 (A): H 8.282 8.282 8.178 0.104 RESID 372 (D): N 116.273 116.273 117.068 -0.795 RESID 372 (D): HA 4.359 4.359 4.465 -0.106 RESID 372 (D): C 177.019 177.019 177.202 -0.183 RESID 372 (D): CA 55.832 55.832 56.147 -0.315 RESID 372 (D): CB 39.190 39.190 40.607 -1.417 RESID 372 (D): H 9.068 9.068 8.718 0.350 RESID 373 (K): N 120.180 120.180 116.187 3.993 RESID 373 (K): HA 4.723 4.723 4.677 0.046 RESID 373 (K): C 175.542 175.542 176.271 -0.729 RESID 373 (K): CA 54.787 54.787 55.299 -0.512 RESID 373 (K): CB 32.179 32.179 32.106 0.073 RESID 373 (K): H 8.050 8.050 7.669 0.381 RESID 374 (A): N 122.498 122.498 123.818 -1.320 RESID 374 (A): HA 3.068 3.068 4.191 -1.123 RESID 374 (A): C 177.781 177.781 179.202 -1.421 RESID 374 (A): CA 56.962 56.962 56.388 0.574 RESID 374 (A): CB 17.855 17.855 18.261 -0.406 RESID 374 (A): H 7.045 7.045 7.542 -0.497 RESID 375 (T): N 108.573 108.573 112.711 -4.138 RESID 375 (T): HA 4.044 4.044 4.043 0.001 RESID 375 (T): C 177.647 177.647 176.578 1.069 RESID 375 (T): CA 66.201 66.201 67.677 -1.476 RESID 375 (T): CB 68.334 68.334 68.126 0.208 RESID 375 (T): H 8.285 8.285 8.370 -0.085 RESID 376 (T): N 120.018 120.018 119.603 0.415 RESID 376 (T): HA 4.147 4.147 4.054 0.093 RESID 376 (T): C 175.499 175.499 176.384 -0.885 RESID 376 (T): CA 66.145 66.145 66.975 -0.830 RESID 376 (T): CB 69.382 69.382 68.299 1.083 RESID 376 (T): H 7.359 7.359 7.390 -0.031 RESID 377 (I): N 122.319 122.319 123.098 -0.779 RESID 377 (I): HA 3.168 3.168 3.938 -0.770 RESID 377 (I): C 177.879 177.879 178.210 -0.331 RESID 377 (I): CA 67.070 67.070 65.805 1.265 RESID 377 (I): CB 38.257 38.257 37.856 0.401 RESID 377 (I): H 8.346 8.346 8.578 -0.232 RESID 378 (D): N 117.696 117.696 119.622 -1.926 RESID 378 (D): HA 4.739 4.739 4.321 0.418 RESID 378 (D): C 180.094 180.094 178.563 1.531 RESID 378 (D): CA 58.044 58.044 58.708 -0.664 RESID 378 (D): CB 39.648 39.648 40.564 -0.916 RESID 378 (D): H 8.991 8.991 8.511 0.480 RESID 379 (E): N 121.956 121.956 120.176 1.780 RESID 379 (E): HA 4.174 4.174 3.957 0.217 RESID 379 (E): C 179.679 179.679 178.787 0.892 RESID 379 (E): CA 59.572 59.572 59.482 0.090 RESID 379 (E): CB 29.324 29.324 29.743 -0.419 RESID 379 (E): H 7.946 7.946 8.136 -0.190 RESID 380 (Q): N 120.733 120.733 119.146 1.587 RESID 380 (Q): HA 4.171 4.171 4.057 0.114 RESID 380 (Q): C 178.288 178.288 178.749 -0.461 RESID 380 (Q): CA 59.994 59.994 58.955 1.039 RESID 380 (Q): CB 29.566 29.566 29.092 0.474 RESID 380 (Q): H 8.357 8.357 8.501 -0.144 RESID 381 (V): N 120.353 120.353 118.849 1.504 RESID 381 (V): HA 3.536 3.536 3.549 -0.013 RESID 381 (V): C 178.220 178.220 178.012 0.208 RESID 381 (V): CA 67.557 67.557 66.795 0.762 RESID 381 (V): CB 31.349 31.349 30.606 0.743 RESID 381 (V): H 9.484 9.484 8.531 0.953 RESID 382 (G): N 106.926 106.926 108.197 -1.271 RESID 382 (G): C 174.843 174.843 176.432 -1.589 RESID 382 (G): CA 47.694 47.694 47.244 0.450 RESID 382 (G): H 8.169 8.169 7.438 0.731 RESID 383 (L): N 120.610 120.610 122.898 -2.288 RESID 383 (L): HA 4.151 4.151 4.027 0.124 RESID 383 (L): C 180.087 180.087 179.226 0.861 RESID 383 (L): CA 57.974 57.974 58.204 -0.230 RESID 383 (L): CB 42.125 42.125 41.493 0.631 RESID 383 (L): H 7.568 7.568 7.882 -0.314 RESID 384 (I): N 120.213 120.213 118.962 1.251 RESID 384 (I): HA 3.416 3.416 3.529 -0.113 RESID 384 (I): C 178.310 178.310 177.916 0.394 RESID 384 (I): CA 66.069 66.069 65.597 0.472 RESID 384 (I): CB 38.233 38.233 37.827 0.406 RESID 384 (I): H 8.057 8.057 7.871 0.186 RESID 385 (V): N 115.546 115.546 114.451 1.095 RESID 385 (V): HA 3.560 3.560 3.706 -0.146 RESID 385 (V): C 177.921 177.921 177.118 0.803 RESID 385 (V): CA 66.702 66.702 65.125 1.577 RESID 385 (V): CB 31.565 31.565 31.735 -0.170 RESID 385 (V): H 8.672 8.672 8.180 0.492 RESID 386 (D): N 117.831 117.831 119.071 -1.240 RESID 386 (D): HA 4.571 4.571 4.560 0.011 RESID 386 (D): C 177.238 177.238 177.352 -0.114 RESID 386 (D): CA 56.184 56.184 55.987 0.196 RESID 386 (D): CB 40.632 40.632 41.631 -0.999 RESID 386 (D): H 7.988 7.988 8.335 -0.347 RESID 387 (S): N 114.761 114.761 114.347 0.414 RESID 387 (S): HA 4.577 4.577 4.503 0.074 RESID 387 (S): C 173.645 173.645 173.932 -0.287 RESID 387 (S): CA 59.694 59.694 59.864 -0.170 RESID 387 (S): CB 64.588 64.588 63.812 0.776 RESID 387 (S): H 7.755 7.755 7.554 0.201 RESID 388 (L): N 121.610 121.610 121.015 0.595 RESID 388 (L): HA 4.506 4.506 4.402 0.104 RESID 388 (L): C 177.071 177.071 174.704 2.367 RESID 388 (L): CA 54.490 54.490 53.706 0.784 RESID 388 (L): CB 42.414 42.414 43.454 -1.040 RESID 388 (L): H 7.083 7.083 7.184 -0.101 RESID 389 (N): N 122.154 122.154 116.992 5.162 RESID 389 (N): HA 4.748 4.748 4.768 -0.020 RESID 389 (N): C 175.144 175.144 175.599 -0.455 RESID 389 (N): CA 51.898 51.898 51.491 0.407 RESID 389 (N): CB 37.762 37.762 39.372 -1.610 RESID 389 (N): H 9.587 9.587 8.152 1.435 RESID 390 (D): N 116.882 116.882 119.625 -2.743 RESID 390 (D): HA 4.288 4.288 4.221 0.068 RESID 390 (D): C 178.601 178.601 178.074 0.527 RESID 390 (D): CA 58.992 58.992 58.601 0.391 RESID 390 (D): CB 40.168 40.168 40.705 -0.537 RESID 390 (D): H 8.504 8.504 8.829 -0.325 RESID 391 (E): N 119.807 119.807 117.946 1.861 RESID 391 (E): HA 4.048 4.048 4.019 0.029 RESID 391 (E): C 179.549 179.549 178.562 0.987 RESID 391 (E): CA 59.943 59.943 59.264 0.679 RESID 391 (E): CB 29.119 29.119 29.527 -0.408 RESID 391 (E): H 8.318 8.318 8.595 -0.277 RESID 392 (E): N 121.747 121.747 119.936 1.811 RESID 392 (E): HA 4.151 4.151 4.111 0.040 RESID 392 (E): C 180.544 180.544 179.062 1.482 RESID 392 (E): CA 58.307 58.307 58.458 -0.151 RESID 392 (E): CB 30.933 30.933 29.137 1.796 RESID 392 (E): H 8.709 8.709 7.813 0.896 RESID 393 (L): N 123.523 123.523 120.836 2.687 RESID 393 (L): HA 3.923 3.923 4.098 -0.175 RESID 393 (L): C 178.151 178.151 179.584 -1.433 RESID 393 (L): CA 58.642 58.642 57.902 0.740 RESID 393 (L): CB 42.304 42.304 41.577 0.727 RESID 393 (L): H 8.930 8.930 8.236 0.694 RESID 394 (V): N 118.071 118.071 118.990 -0.919 RESID 394 (V): HA 3.527 3.527 3.744 -0.217 RESID 394 (V): C 177.701 177.701 177.727 -0.026 RESID 394 (V): CA 66.494 66.494 65.031 1.463 RESID 394 (V): CB 32.103 32.103 30.927 1.177 RESID 394 (V): H 7.304 7.304 7.665 -0.361 RESID 395 (S): N 112.686 112.686 115.334 -2.648 RESID 395 (S): HA 4.238 4.238 4.177 0.061 RESID 395 (S): C 177.618 177.618 176.767 0.851 RESID 395 (S): CA 61.410 61.410 62.122 -0.712 RESID 395 (S): CB 63.002 63.002 62.930 0.072 RESID 395 (S): H 7.906 7.906 8.043 -0.137 RESID 396 (T): N 118.003 118.003 115.775 2.228 RESID 396 (T): HA 3.767 3.767 3.957 -0.190 RESID 396 (T): C 175.404 175.404 176.460 -1.056 RESID 396 (T): CA 67.763 67.763 65.692 2.071 RESID 396 (T): CB 68.498 68.498 68.727 -0.229 RESID 396 (T): H 8.511 8.511 8.364 0.147 RESID 397 (A): N 123.373 123.373 124.311 -0.938 RESID 397 (A): HA 3.857 3.857 3.919 -0.062 RESID 397 (A): C 180.173 180.173 178.970 1.203 RESID 397 (A): CA 56.079 56.079 55.136 0.943 RESID 397 (A): CB 17.767 17.767 18.206 -0.439 RESID 397 (A): H 8.268 8.268 7.853 0.415 RESID 398 (D): N 118.963 118.963 117.796 1.167 RESID 398 (D): HA 4.382 4.382 4.363 0.019 RESID 398 (D): C 179.471 179.471 178.679 0.792 RESID 398 (D): CA 57.692 57.692 57.248 0.444 RESID 398 (D): CB 40.015 40.015 40.932 -0.917 RESID 398 (D): H 8.585 8.585 8.381 0.204 RESID 399 (K): N 120.591 120.591 119.351 1.240 RESID 399 (K): HA 4.050 4.050 4.109 -0.059 RESID 399 (K): C 180.082 180.082 179.104 0.978 RESID 399 (K): CA 60.001 60.001 59.210 0.791 RESID 399 (K): CB 34.080 34.080 32.710 1.370 RESID 399 (K): H 8.003 8.003 7.651 0.352 RESID 400 (I): N 120.602 120.602 119.519 1.083 RESID 400 (I): HA 3.687 3.687 3.898 -0.211 RESID 400 (I): C 177.770 177.770 177.969 -0.199 RESID 400 (I): CA 64.860 64.860 64.916 -0.056 RESID 400 (I): CB 38.253 38.253 37.912 0.341 RESID 400 (I): H 7.877 7.877 8.302 -0.425 RESID 401 (K): N 120.036 120.036 118.797 1.239 RESID 401 (K): HA 4.032 4.032 4.082 -0.050 RESID 401 (K): C 178.423 178.423 178.485 -0.062 RESID 401 (K): CA 58.735 58.735 59.040 -0.305 RESID 401 (K): CB 32.325 32.325 32.064 0.261 RESID 401 (K): H 8.260 8.260 8.320 -0.060 RESID 402 (A): N 118.655 118.655 120.804 -2.149 RESID 402 (A): HA 4.205 4.205 4.293 -0.088 RESID 402 (A): C 177.949 177.949 177.806 0.143 RESID 402 (A): CA 53.673 53.673 53.141 0.532 RESID 402 (A): CB 19.018 19.018 19.040 -0.022 RESID 402 (A): H 7.564 7.564 7.557 0.007 RESID 403 (N): N 113.964 113.964 117.048 -3.084 RESID 403 (N): HA 4.841 4.841 4.811 0.030 RESID 403 (N): C 174.866 174.866 175.086 -0.220 RESID 403 (N): CA 52.485 52.485 52.739 -0.254 RESID 403 (N): CB 37.659 37.659 39.228 -1.569 RESID 403 (N): H 7.397 7.397 7.607 -0.210 RESID 404 (A): N 131.057 131.057 126.498 4.559 RESID 404 (A): HA 4.160 4.160 4.392 -0.232 RESID 404 (A): C 180.575 180.575 178.789 1.786 RESID 404 (A): CA 56.271 56.271 54.506 1.765 RESID 404 (A): CB 18.357 18.357 19.076 -0.719 RESID 404 (A): H 9.143 9.143 8.620 0.523 RESID 405 (A): N 117.862 117.862 120.111 -2.249 RESID 405 (A): HA 4.362 4.362 4.191 0.171 RESID 405 (A): C 179.218 179.218 178.333 0.885 RESID 405 (A): CA 53.931 53.931 53.989 -0.058 RESID 405 (A): CB 18.226 18.226 18.609 -0.383 RESID 405 (A): H 8.315 8.315 8.307 0.008 RESID 406 (G): N 106.895 106.895 104.537 2.358 RESID 406 (G): C 175.175 175.175 174.598 0.577 RESID 406 (G): CA 45.363 45.363 43.969 1.394 RESID 406 (G): H 7.908 7.908 7.534 0.374 RESID 407 (A): N 120.775 120.775 124.667 -3.892 RESID 407 (A): HA 3.971 3.971 4.022 -0.051 RESID 407 (A): C 177.879 177.879 178.576 -0.697 RESID 407 (A): CA 56.076 56.076 55.519 0.557 RESID 407 (A): CB 19.120 19.120 18.833 0.287 RESID 407 (A): H 7.574 7.574 7.771 -0.197 RESID 408 (K): N 117.628 117.628 117.579 0.049 RESID 408 (K): HA 3.352 3.352 3.895 -0.543 RESID 408 (K): C 178.064 178.064 177.937 0.127 RESID 408 (K): CA 61.404 61.404 59.946 1.458 RESID 408 (K): CB 31.311 31.311 31.694 -0.383 RESID 408 (K): H 8.755 8.755 8.521 0.234 RESID 409 (E): N 116.005 116.005 118.904 -2.899 RESID 409 (E): HA 3.994 3.994 4.090 -0.096 RESID 409 (E): C 179.508 179.508 178.751 0.757 RESID 409 (E): CA 59.300 59.300 59.083 0.217 RESID 409 (E): CB 28.978 28.978 28.281 0.697 RESID 409 (E): H 7.708 7.708 7.561 0.147 RESID 410 (V): N 120.216 120.216 120.725 -0.509 RESID 410 (V): HA 3.786 3.786 3.692 0.094 RESID 410 (V): C 179.087 179.087 177.924 1.163 RESID 410 (V): CA 66.066 66.066 66.510 -0.444 RESID 410 (V): CB 32.060 32.060 31.496 0.564 RESID 410 (V): H 7.494 7.494 7.452 0.042 RESID 411 (L): N 121.293 121.293 120.291 1.002 RESID 411 (L): HA 3.871 3.871 3.766 0.105 RESID 411 (L): C 178.844 178.844 178.897 -0.053 RESID 411 (L): CA 58.100 58.100 58.717 -0.617 RESID 411 (L): CB 42.047 42.047 40.596 1.452 RESID 411 (L): H 8.371 8.371 8.108 0.263 RESID 412 (K): N 119.536 119.536 118.672 0.864 RESID 412 (K): HA 4.206 4.206 4.221 -0.015 RESID 412 (K): C 179.347 179.347 179.048 0.299 RESID 412 (K): CA 60.924 60.924 59.758 1.166 RESID 412 (K): CB 32.216 32.216 32.221 -0.005 RESID 412 (K): H 8.818 8.818 8.635 0.183 RESID 413 (E): N 120.780 120.780 120.266 0.514 RESID 413 (E): HA 4.127 4.127 3.984 0.143 RESID 413 (E): C 179.469 179.469 178.662 0.807 RESID 413 (E): CA 59.720 59.720 59.863 -0.143 RESID 413 (E): CB 29.021 29.021 29.445 -0.424 RESID 413 (E): H 7.882 7.882 7.463 0.419 RESID 414 (S): N 116.823 116.823 116.373 0.450 RESID 414 (S): HA 3.765 3.765 4.092 -0.327 RESID 414 (S): C 176.091 176.091 176.571 -0.480 RESID 414 (S): CA 63.550 63.550 62.209 1.341 RESID 414 (S): CB 63.718 63.718 63.195 0.523 RESID 414 (S): H 8.296 8.296 7.975 0.321 RESID 415 (A): N 123.230 123.230 125.335 -2.105 RESID 415 (A): HA 3.831 3.831 3.834 -0.003 RESID 415 (A): C 177.963 177.963 179.273 -1.310 RESID 415 (A): CA 55.415 55.415 55.615 -0.200 RESID 415 (A): CB 19.432 19.432 18.241 1.192 RESID 415 (A): H 8.805 8.805 8.563 0.242 RESID 416 (K): N 117.753 117.753 117.228 0.525 RESID 416 (K): HA 3.972 3.972 4.080 -0.108 RESID 416 (K): C 178.198 178.198 179.452 -1.254 RESID 416 (K): CA 59.817 59.817 58.878 0.939 RESID 416 (K): CB 32.247 32.247 31.878 0.369 RESID 416 (K): H 8.085 8.085 8.038 0.047 RESID 417 (T): N 114.597 114.597 117.318 -2.721 RESID 417 (T): HA 4.075 4.075 4.102 -0.027 RESID 417 (T): C 177.541 177.541 176.754 0.787 RESID 417 (T): CA 66.473 66.473 66.458 0.015 RESID 417 (T): CB 69.070 69.070 68.520 0.550 RESID 417 (T): H 7.923 7.923 7.449 0.474 RESID 418 (I): N 124.160 124.160 122.853 1.307 RESID 418 (I): HA 3.662 3.662 3.813 -0.151 RESID 418 (I): C 178.114 178.114 177.951 0.163 RESID 418 (I): CA 65.626 65.626 65.447 0.179 RESID 418 (I): CB 38.297 38.297 37.763 0.534 RESID 418 (I): H 7.984 7.984 8.580 -0.596 RESID 419 (V): N 121.566 121.566 119.836 1.730 RESID 419 (V): HA 4.156 4.156 4.135 0.021 RESID 419 (V): C 181.424 181.424 178.485 2.939 RESID 419 (V): CA 65.808 65.808 65.234 0.575 RESID 419 (V): CB 31.892 31.892 31.166 0.726 RESID 419 (V): H 8.551 8.551 8.006 0.545 RESID 420 (D): N 123.788 123.788 120.057 3.731 RESID 420 (D): HA 4.477 4.477 4.465 0.012 RESID 420 (D): C 178.220 178.220 178.346 -0.126 RESID 420 (D): CA 57.548 57.548 56.685 0.863 RESID 420 (D): CB 39.850 39.850 41.196 -1.346 RESID 420 (D): H 9.354 9.354 7.779 1.575 RESID 421 (S): N 111.960 111.960 113.098 -1.138 RESID 421 (S): HA 4.526 4.526 4.381 0.145 RESID 421 (S): C 175.345 175.345 175.952 -0.607 RESID 421 (S): CA 59.433 59.433 59.014 0.419 RESID 421 (S): CB 64.264 64.264 64.541 -0.277 RESID 421 (S): H 7.862 7.862 8.192 -0.330 RESID 422 (G): N 110.240 110.240 110.498 -0.258 RESID 422 (G): C 175.158 175.158 174.959 0.199 RESID 422 (G): CA 45.606 45.606 45.357 0.249 RESID 422 (G): H 8.063 8.063 7.612 0.451 RESID 423 (K): N 120.213 120.213 119.581 0.632 RESID 423 (K): HA 4.083 4.083 4.246 -0.163 RESID 423 (K): C 176.681 176.681 176.569 0.112 RESID 423 (K): CA 59.417 59.417 57.924 1.493 RESID 423 (K): CB 33.453 33.453 33.546 -0.093 RESID 423 (K): H 7.992 7.992 8.342 -0.350 RESID 424 (L): N 114.357 114.357 119.902 -5.545 RESID 424 (L): HA 4.848 4.848 4.860 -0.012 RESID 424 (L): C 174.161 174.161 174.050 0.111 RESID 424 (L): CA 52.225 52.225 51.515 0.710 RESID 424 (L): CB 46.075 46.075 44.143 1.932 RESID 424 (L): H 6.865 6.865 7.455 -0.590 RESID 425 (P): HA 4.650 4.650 4.739 -0.089 RESID 425 (P): C 177.559 177.559 178.001 -0.442 RESID 425 (P): CA 61.643 61.643 62.559 -0.916 RESID 425 (P): CB 32.422 32.422 32.355 0.068 RESID 426 (S): N 117.043 117.043 119.094 -2.051 RESID 426 (S): HA 3.824 3.824 4.107 -0.283 RESID 426 (S): C 177.202 177.202 176.582 0.620 RESID 426 (S): CA 61.708 61.708 61.486 0.222 RESID 426 (S): CB 62.706 62.706 62.365 0.341 RESID 426 (S): H 8.999 8.999 8.664 0.335 RESID 427 (S): N 114.761 114.761 117.892 -3.131 RESID 427 (S): HA 4.112 4.112 4.315 -0.203 RESID 427 (S): C 176.526 176.526 174.991 1.535 RESID 427 (S): CA 60.650 60.650 60.393 0.257 RESID 427 (S): CB 62.213 62.213 62.934 -0.721 RESID 427 (S): H 8.115 8.115 8.402 -0.287 RESID 428 (L): N 120.408 120.408 119.080 1.328 RESID 428 (L): HA 4.435 4.435 4.386 0.049 RESID 428 (L): C 176.698 176.698 176.198 0.500 RESID 428 (L): CA 55.847 55.847 55.746 0.101 RESID 428 (L): CB 42.586 42.586 41.229 1.357 RESID 428 (L): H 7.320 7.320 7.731 -0.411 RESID 429 (L): N 117.860 117.860 117.244 0.616 RESID 429 (L): HA 4.995 4.995 4.751 0.244 RESID 429 (L): C 178.320 178.320 178.850 -0.530 RESID 429 (L): CA 52.672 52.672 54.977 -2.305 RESID 429 (L): CB 43.039 43.039 42.065 0.974 RESID 429 (L): H 7.325 7.325 7.856 -0.531 RESID 430 (S): N 112.664 112.664 113.174 -0.510 RESID 430 (S): HA 4.259 4.259 4.045 0.214 RESID 430 (S): C 175.288 175.288 174.736 0.552 RESID 430 (S): CA 61.247 61.247 61.022 0.225 RESID 430 (S): CB 64.058 64.058 61.941 2.117 RESID 430 (S): H 6.990 6.990 8.371 -1.381 RESID 431 (Y): N 125.624 125.624 121.062 4.562 RESID 431 (Y): HA 4.060 4.060 4.238 -0.178 RESID 431 (Y): C 176.064 176.064 175.972 0.092 RESID 431 (Y): CA 61.449 61.449 61.011 0.438 RESID 431 (Y): CB 38.282 38.282 38.608 -0.326 RESID 431 (Y): H 10.433 10.433 8.082 2.351 RESID 432 (F): N 113.203 113.203 114.510 -1.307 RESID 432 (F): HA 4.314 4.314 4.404 -0.090 RESID 432 (F): C 173.901 173.901 175.402 -1.501 RESID 432 (F): CA 59.810 59.810 58.963 0.847 RESID 432 (F): CB 43.249 43.249 38.647 4.602 RESID 432 (F): H 7.955 7.955 7.954 0.001 N HA C CA CB H RESID 348 (K): 3.573 -0.186 -0.042 0.248 0.277 0.376 RESID 349 (A): 2.143 -0.148 0.395 0.424 0.288 0.532 RESID 350 (A): 0.474 0.066 -0.365 0.003 0.066 0.437 RESID 351 (K): -0.524 0.324 0.322 -0.049 0.397 -0.358 RESID 352 (K): -0.181 -0.031 0.649 0.566 0.270 0.324 RESID 353 (K): 0.751 0.031 0.236 0.290 0.028 0.477 RESID 354 (N): 1.451 0.075 -0.272 0.417 -0.183 -0.050 RESID 355 (K): -1.020 -0.088 -0.781 1.682 0.864 -0.065 RESID 356 (R): -1.211 -0.173 -0.558 0.389 -0.015 0.266 RESID 357 (A): -1.860 0.114 1.476 -0.062 -0.423 0.138 RESID 358 (I): -0.475 -0.120 1.187 2.215 1.867 -0.655 RESID 359 (R): -0.079 -0.016 0.223 -0.112 0.772 1.128 RESID 360 (N): -1.475 0.054 -0.909 -1.553 0.663 0.053 RESID 361 (S): -0.247 -0.201 0.200 0.538 0.734 0.034 RESID 362 (A): 0.673 -0.106 0.199 0.670 0.397 -0.781 RESID 363 (K): 4.937 -1.197 1.287 0.364 -0.852 0.739 RESID 364 (E): 0.646 -0.198 -1.577 0.156 -0.486 0.276 RESID 365 (A): 0.575 0.253 2.062 -0.654 -0.950 -0.914 RESID 366 (D): 4.496 0.073 0.364 0.842 -1.173 0.938 RESID 367 (Y): -9.145 -1.631 -1.916 2.715 -3.953 -0.435 RESID 368 (F): -5.961 0.474 0.794 -2.063 -0.223 -0.192 RESID 369 (G): 1.659 ----- -0.707 0.572 ----- -0.809 RESID 370 (D): 1.873 0.340 0.187 -0.313 0.146 0.101 RESID 371 (A): -0.974 -0.279 0.323 1.312 -0.767 0.104 RESID 372 (D): -0.795 -0.106 -0.183 -0.315 -1.417 0.350 RESID 373 (K): 3.993 0.046 -0.729 -0.512 0.073 0.381 RESID 374 (A): -1.320 -1.123 -1.421 0.574 -0.406 -0.497 RESID 375 (T): -4.138 0.001 1.069 -1.476 0.208 -0.085 RESID 376 (T): 0.415 0.093 -0.885 -0.830 1.083 -0.031 RESID 377 (I): -0.779 -0.770 -0.331 1.265 0.401 -0.232 RESID 378 (D): -1.926 0.418 1.531 -0.664 -0.916 0.480 RESID 379 (E): 1.780 0.217 0.892 0.090 -0.419 -0.190 RESID 380 (Q): 1.587 0.114 -0.461 1.039 0.474 -0.144 RESID 381 (V): 1.504 -0.013 0.208 0.762 0.743 0.953 RESID 382 (G): -1.271 ----- -1.589 0.450 ----- 0.731 RESID 383 (L): -2.288 0.124 0.861 -0.230 0.631 -0.314 RESID 384 (I): 1.251 -0.113 0.394 0.472 0.406 0.186 RESID 385 (V): 1.095 -0.146 0.803 1.577 -0.170 0.492 RESID 386 (D): -1.240 0.011 -0.114 0.196 -0.999 -0.347 RESID 387 (S): 0.414 0.074 -0.287 -0.170 0.776 0.201 RESID 388 (L): 0.595 0.104 2.367 0.784 -1.040 -0.101 RESID 389 (N): 5.162 -0.020 -0.455 0.407 -1.610 1.435 RESID 390 (D): -2.743 0.068 0.527 0.391 -0.537 -0.325 RESID 391 (E): 1.861 0.029 0.987 0.679 -0.408 -0.277 RESID 392 (E): 1.811 0.040 1.482 -0.151 1.796 0.896 RESID 393 (L): 2.687 -0.175 -1.433 0.740 0.727 0.694 RESID 394 (V): -0.919 -0.217 -0.026 1.463 1.177 -0.361 RESID 395 (S): -2.648 0.061 0.851 -0.712 0.072 -0.137 RESID 396 (T): 2.228 -0.190 -1.056 2.071 -0.229 0.147 RESID 397 (A): -0.938 -0.062 1.203 0.943 -0.439 0.415 RESID 398 (D): 1.167 0.019 0.792 0.444 -0.917 0.204 RESID 399 (K): 1.240 -0.059 0.978 0.791 1.370 0.352 RESID 400 (I): 1.083 -0.211 -0.199 -0.056 0.341 -0.425 RESID 401 (K): 1.239 -0.050 -0.062 -0.305 0.261 -0.060 RESID 402 (A): -2.149 -0.088 0.143 0.532 -0.022 0.007 RESID 403 (N): -3.084 0.030 -0.220 -0.254 -1.569 -0.210 RESID 404 (A): 4.559 -0.232 1.786 1.765 -0.719 0.523 RESID 405 (A): -2.249 0.171 0.885 -0.058 -0.383 0.008 RESID 406 (G): 2.358 ----- 0.577 1.394 ----- 0.374 RESID 407 (A): -3.892 -0.051 -0.697 0.557 0.287 -0.197 RESID 408 (K): 0.049 -0.543 0.127 1.458 -0.383 0.234 RESID 409 (E): -2.899 -0.096 0.757 0.217 0.697 0.147 RESID 410 (V): -0.509 0.094 1.163 -0.444 0.564 0.042 RESID 411 (L): 1.002 0.105 -0.053 -0.617 1.452 0.263 RESID 412 (K): 0.864 -0.015 0.299 1.166 -0.005 0.183 RESID 413 (E): 0.514 0.143 0.807 -0.143 -0.424 0.419 RESID 414 (S): 0.450 -0.327 -0.480 1.341 0.523 0.321 RESID 415 (A): -2.105 -0.003 -1.310 -0.200 1.192 0.242 RESID 416 (K): 0.525 -0.108 -1.254 0.939 0.369 0.047 RESID 417 (T): -2.721 -0.027 0.787 0.015 0.550 0.474 RESID 418 (I): 1.307 -0.151 0.163 0.179 0.534 -0.596 RESID 419 (V): 1.730 0.021 2.939 0.575 0.726 0.545 RESID 420 (D): 3.731 0.012 -0.126 0.863 -1.346 1.575 RESID 421 (S): -1.138 0.145 -0.607 0.419 -0.277 -0.330 RESID 422 (G): -0.258 ----- 0.199 0.249 ----- 0.451 RESID 423 (K): 0.632 -0.163 0.112 1.493 -0.093 -0.350 RESID 424 (L): -5.545 -0.012 0.111 0.710 1.932 -0.590 RESID 425 (P): ----- -0.089 -0.442 -0.916 0.068 ----- RESID 426 (S): -2.051 -0.283 0.620 0.222 0.341 0.335 RESID 427 (S): -3.131 -0.203 1.535 0.257 -0.721 -0.287 RESID 428 (L): 1.328 0.049 0.500 0.101 1.357 -0.411 RESID 429 (L): 0.616 0.244 -0.530 -2.305 0.974 -0.531 RESID 430 (S): -0.510 0.214 0.552 0.225 2.117 -1.381 RESID 431 (Y): 4.562 -0.178 0.092 0.438 -0.326 2.351 RESID 432 (F): -1.307 -0.090 -1.501 0.847 4.602 0.001 DATA CS_STAT_INFO N RMS: 2.434 ppm Count: 85 Average Difference: -0.026 +/- 2.448 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 82 Average Difference: 0.070 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 86 Average Difference: -0.179 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 0.918 ppm Count: 86 Average Difference: -0.332 +/- 0.861 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 82 Average Difference: -0.130 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 85 Average Difference: -0.111 +/- 0.557 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 120.008 -3.267 RESID 347 (S): HA 4.355 4.355 4.120 0.235 RESID 347 (S): C 176.272 176.272 176.328 -0.056 RESID 347 (S): CA 59.651 59.651 60.999 -1.348 RESID 347 (S): CB 63.231 63.231 63.415 -0.184 RESID 347 (S): H 8.311 8.311 8.679 -0.368 RESID 348 (K): N 124.398 124.398 120.400 3.998 RESID 348 (K): HA 4.142 4.142 4.240 -0.098 RESID 348 (K): C 178.743 178.743 178.849 -0.106 RESID 348 (K): CA 59.304 59.304 57.989 1.315 RESID 348 (K): CB 32.301 32.301 32.007 0.294 RESID 348 (K): H 8.611 8.611 8.419 0.192 RESID 349 (A): N 122.494 122.494 122.314 0.180 RESID 349 (A): HA 4.137 4.137 4.255 -0.118 RESID 349 (A): C 179.869 179.869 179.471 0.398 RESID 349 (A): CA 54.811 54.811 54.723 0.088 RESID 349 (A): CB 18.284 18.284 18.122 0.162 RESID 349 (A): H 8.245 8.245 8.051 0.194 RESID 350 (A): N 121.576 121.576 120.469 1.107 RESID 350 (A): HA 4.136 4.136 4.092 0.044 RESID 350 (A): C 178.743 178.743 179.212 -0.469 RESID 350 (A): CA 54.632 54.632 54.714 -0.082 RESID 350 (A): CB 18.299 18.299 18.173 0.126 RESID 350 (A): H 8.014 8.014 8.269 -0.255 RESID 351 (K): N 119.618 119.618 119.654 -0.036 RESID 351 (K): HA 4.196 4.196 3.990 0.206 RESID 351 (K): C 178.485 178.485 178.356 0.129 RESID 351 (K): CA 60.014 60.014 59.390 0.624 RESID 351 (K): CB 32.511 32.511 32.008 0.503 RESID 351 (K): H 7.831 7.831 8.062 -0.231 RESID 352 (K): N 118.080 118.080 118.787 -0.707 RESID 352 (K): HA 3.958 3.958 3.991 -0.033 RESID 352 (K): C 179.564 179.564 178.708 0.856 RESID 352 (K): CA 60.092 60.092 59.743 0.349 RESID 352 (K): CB 32.550 32.550 32.346 0.204 RESID 352 (K): H 7.905 7.905 7.631 0.274 RESID 353 (K): N 119.878 119.878 119.057 0.821 RESID 353 (K): HA 4.023 4.023 3.982 0.041 RESID 353 (K): C 179.270 179.270 179.147 0.123 RESID 353 (K): CA 59.806 59.806 59.562 0.244 RESID 353 (K): CB 32.324 32.324 32.302 0.022 RESID 353 (K): H 7.934 7.934 7.474 0.460 RESID 354 (N): N 119.780 119.780 117.887 1.893 RESID 354 (N): HA 4.557 4.557 4.478 0.079 RESID 354 (N): C 177.395 177.395 177.467 -0.072 RESID 354 (N): CA 56.167 56.167 55.740 0.427 RESID 354 (N): CB 37.928 37.928 38.069 -0.140 RESID 354 (N): H 8.524 8.524 8.422 0.102 RESID 355 (K): N 118.850 118.850 121.573 -2.723 RESID 355 (K): HA 3.820 3.820 3.880 -0.060 RESID 355 (K): C 178.266 178.266 178.673 -0.407 RESID 355 (K): CA 61.698 61.698 59.872 1.826 RESID 355 (K): CB 33.000 33.000 32.515 0.485 RESID 355 (K): H 8.599 8.599 8.442 0.157 RESID 356 (R): N 118.226 118.226 117.079 1.147 RESID 356 (R): HA 3.940 3.940 4.070 -0.130 RESID 356 (R): C 177.676 177.676 178.222 -0.546 RESID 356 (R): CA 59.316 59.316 58.943 0.374 RESID 356 (R): CB 30.266 30.266 29.752 0.514 RESID 356 (R): H 7.809 7.809 7.638 0.171 RESID 357 (A): N 120.780 120.780 123.556 -2.776 RESID 357 (A): HA 4.104 4.104 4.085 0.019 RESID 357 (A): C 181.157 181.157 179.841 1.316 RESID 357 (A): CA 55.118 55.118 54.916 0.202 RESID 357 (A): CB 18.064 18.064 18.224 -0.161 RESID 357 (A): H 8.155 8.155 8.019 0.136 RESID 358 (I): N 116.468 116.468 117.335 -0.867 RESID 358 (I): HA 3.590 3.590 3.803 -0.213 RESID 358 (I): C 179.458 179.458 178.668 0.790 RESID 358 (I): CA 65.775 65.775 63.190 2.585 RESID 358 (I): CB 38.592 38.592 36.607 1.985 RESID 358 (I): H 7.929 7.929 8.155 -0.226 RESID 359 (R): N 119.937 119.937 119.717 0.220 RESID 359 (R): HA 3.998 3.998 4.012 -0.014 RESID 359 (R): C 179.124 179.124 178.871 0.253 RESID 359 (R): CA 60.029 60.029 59.697 0.333 RESID 359 (R): CB 30.576 30.576 29.828 0.748 RESID 359 (R): H 8.672 8.672 7.524 1.148 RESID 360 (N): N 116.359 116.359 118.244 -1.885 RESID 360 (N): HA 4.575 4.575 4.461 0.114 RESID 360 (N): C 175.723 175.723 176.445 -0.722 RESID 360 (N): CA 54.215 54.215 56.285 -2.070 RESID 360 (N): CB 38.575 38.575 38.398 0.177 RESID 360 (N): H 8.454 8.454 8.474 -0.020 RESID 361 (S): N 115.734 115.734 116.881 -1.147 RESID 361 (S): HA 3.995 3.995 4.156 -0.161 RESID 361 (S): C 176.129 176.129 175.571 0.558 RESID 361 (S): CA 62.349 62.349 61.965 0.384 RESID 361 (S): CB 63.664 63.664 62.856 0.808 RESID 361 (S): H 7.617 7.617 7.800 -0.183 RESID 362 (A): N 124.421 124.421 122.492 1.929 RESID 362 (A): HA 3.770 3.770 3.795 -0.025 RESID 362 (A): C 178.482 178.482 177.745 0.737 RESID 362 (A): CA 54.821 54.821 53.925 0.895 RESID 362 (A): CB 18.347 18.347 17.970 0.377 RESID 362 (A): H 6.868 6.868 7.573 -0.705 RESID 363 (K): N 122.319 122.319 117.406 4.913 RESID 363 (K): HA 2.913 2.913 4.058 -1.145 RESID 363 (K): C 180.669 180.669 179.500 1.169 RESID 363 (K): CA 59.567 59.567 58.475 1.092 RESID 363 (K): CB 31.563 31.563 32.090 -0.527 RESID 363 (K): H 8.317 8.317 7.407 0.910 RESID 364 (E): N 118.666 118.666 117.813 0.853 RESID 364 (E): HA 4.015 4.015 4.230 -0.215 RESID 364 (E): C 176.609 176.609 178.068 -1.459 RESID 364 (E): CA 58.674 58.674 58.108 0.566 RESID 364 (E): CB 29.058 29.058 29.776 -0.718 RESID 364 (E): H 7.935 7.935 8.156 -0.221 RESID 365 (A): N 121.145 121.145 120.122 1.023 RESID 365 (A): HA 4.663 4.663 4.542 0.121 RESID 365 (A): C 177.688 177.688 175.709 1.979 RESID 365 (A): CA 50.931 50.931 50.849 0.082 RESID 365 (A): CB 18.566 18.566 19.784 -1.218 RESID 365 (A): H 7.049 7.049 7.902 -0.853 RESID 366 (D): N 121.103 121.103 116.454 4.649 RESID 366 (D): HA 4.338 4.338 4.217 0.121 RESID 366 (D): C 175.644 175.644 174.989 0.655 RESID 366 (D): CA 55.898 55.898 54.656 1.242 RESID 366 (D): CB 39.353 39.353 40.896 -1.543 RESID 366 (D): H 8.099 8.099 7.101 0.998 RESID 367 (Y): N 110.700 110.700 120.604 -9.904 RESID 367 (Y): HA 2.485 2.485 3.991 -1.506 RESID 367 (Y): C 174.307 174.307 175.286 -0.979 RESID 367 (Y): CA 61.064 61.064 58.151 2.913 RESID 367 (Y): CB 34.242 34.242 38.043 -3.801 RESID 367 (Y): H 8.364 8.364 8.694 -0.330 RESID 368 (F): N 111.305 111.305 115.465 -4.160 RESID 368 (F): HA 4.666 4.666 4.212 0.454 RESID 368 (F): C 177.162 177.162 176.254 0.908 RESID 368 (F): CA 56.561 56.561 58.636 -2.075 RESID 368 (F): CB 36.514 36.514 36.170 0.344 RESID 368 (F): H 7.666 7.666 7.323 0.343 RESID 369 (G): N 106.300 106.300 105.730 0.570 RESID 369 (G): C 174.446 174.446 174.635 -0.189 RESID 369 (G): CA 45.780 45.780 45.132 0.648 RESID 369 (G): H 7.671 7.671 8.568 -0.897 RESID 370 (D): N 122.876 122.876 122.059 0.817 RESID 370 (D): HA 5.323 5.323 4.901 0.422 RESID 370 (D): C 176.360 176.360 176.445 -0.085 RESID 370 (D): CA 53.322 53.322 53.911 -0.589 RESID 370 (D): CB 41.391 41.391 41.102 0.289 RESID 370 (D): H 8.331 8.331 8.055 0.276 RESID 371 (A): N 121.771 121.771 123.464 -1.693 RESID 371 (A): HA 3.600 3.600 3.693 -0.093 RESID 371 (A): C 179.111 179.111 178.330 0.781 RESID 371 (A): CA 56.038 56.038 54.446 1.592 RESID 371 (A): CB 17.942 17.942 18.622 -0.680 RESID 371 (A): H 8.282 8.282 8.418 -0.136 RESID 372 (D): N 116.273 116.273 115.956 0.317 RESID 372 (D): HA 4.359 4.359 4.458 -0.099 RESID 372 (D): C 177.019 177.019 176.540 0.479 RESID 372 (D): CA 55.832 55.832 55.877 -0.045 RESID 372 (D): CB 39.190 39.190 40.581 -1.391 RESID 372 (D): H 9.068 9.068 8.615 0.453 RESID 373 (K): N 120.180 120.180 119.404 0.776 RESID 373 (K): HA 4.723 4.723 4.400 0.323 RESID 373 (K): C 175.542 175.542 176.411 -0.869 RESID 373 (K): CA 54.787 54.787 55.321 -0.534 RESID 373 (K): CB 32.179 32.179 32.237 -0.058 RESID 373 (K): H 8.050 8.050 7.760 0.290 RESID 374 (A): N 122.498 122.498 122.822 -0.324 RESID 374 (A): HA 3.068 3.068 3.794 -0.726 RESID 374 (A): C 177.781 177.781 179.253 -1.472 RESID 374 (A): CA 56.962 56.962 55.807 1.155 RESID 374 (A): CB 17.855 17.855 17.862 -0.007 RESID 374 (A): H 7.045 7.045 7.250 -0.205 RESID 375 (T): N 108.573 108.573 112.409 -3.836 RESID 375 (T): HA 4.044 4.044 4.024 0.020 RESID 375 (T): C 177.647 177.647 176.563 1.084 RESID 375 (T): CA 66.201 66.201 67.170 -0.969 RESID 375 (T): CB 68.334 68.334 68.177 0.157 RESID 375 (T): H 8.285 8.285 8.441 -0.156 RESID 376 (T): N 120.018 120.018 119.151 0.867 RESID 376 (T): HA 4.147 4.147 4.071 0.076 RESID 376 (T): C 175.499 175.499 176.105 -0.606 RESID 376 (T): CA 66.145 66.145 66.512 -0.367 RESID 376 (T): CB 69.382 69.382 68.449 0.933 RESID 376 (T): H 7.359 7.359 7.393 -0.034 RESID 377 (I): N 122.319 122.319 122.416 -0.097 RESID 377 (I): HA 3.168 3.168 3.459 -0.291 RESID 377 (I): C 177.879 177.879 177.473 0.406 RESID 377 (I): CA 67.070 67.070 65.772 1.298 RESID 377 (I): CB 38.257 38.257 37.578 0.679 RESID 377 (I): H 8.346 8.346 8.564 -0.218 RESID 378 (D): N 117.696 117.696 119.400 -1.704 RESID 378 (D): HA 4.739 4.739 4.331 0.408 RESID 378 (D): C 180.094 180.094 178.254 1.840 RESID 378 (D): CA 58.044 58.044 58.037 0.007 RESID 378 (D): CB 39.648 39.648 40.907 -1.259 RESID 378 (D): H 8.991 8.991 8.634 0.357 RESID 379 (E): N 121.956 121.956 119.384 2.572 RESID 379 (E): HA 4.174 4.174 4.075 0.099 RESID 379 (E): C 179.679 179.679 178.792 0.887 RESID 379 (E): CA 59.572 59.572 59.118 0.454 RESID 379 (E): CB 29.324 29.324 29.605 -0.281 RESID 379 (E): H 7.946 7.946 7.621 0.325 RESID 380 (Q): N 120.733 120.733 119.111 1.622 RESID 380 (Q): HA 4.171 4.171 4.154 0.017 RESID 380 (Q): C 178.288 178.288 178.985 -0.697 RESID 380 (Q): CA 59.994 59.994 58.716 1.278 RESID 380 (Q): CB 29.566 29.566 28.782 0.784 RESID 380 (Q): H 8.357 8.357 8.398 -0.041 RESID 381 (V): N 120.353 120.353 118.463 1.890 RESID 381 (V): HA 3.536 3.536 3.743 -0.207 RESID 381 (V): C 178.220 178.220 178.157 0.063 RESID 381 (V): CA 67.557 67.557 66.016 1.541 RESID 381 (V): CB 31.349 31.349 30.684 0.665 RESID 381 (V): H 9.484 9.484 8.759 0.725 RESID 382 (G): N 106.926 106.926 108.519 -1.593 RESID 382 (G): C 174.843 174.843 176.476 -1.633 RESID 382 (G): CA 47.694 47.694 47.286 0.408 RESID 382 (G): H 8.169 8.169 7.814 0.355 RESID 383 (L): N 120.610 120.610 122.359 -1.749 RESID 383 (L): HA 4.151 4.151 4.041 0.110 RESID 383 (L): C 180.087 180.087 178.863 1.224 RESID 383 (L): CA 57.974 57.974 57.535 0.439 RESID 383 (L): CB 42.125 42.125 41.742 0.383 RESID 383 (L): H 7.568 7.568 8.271 -0.703 RESID 384 (I): N 120.213 120.213 119.714 0.499 RESID 384 (I): HA 3.416 3.416 3.618 -0.202 RESID 384 (I): C 178.310 178.310 178.662 -0.352 RESID 384 (I): CA 66.069 66.069 65.487 0.581 RESID 384 (I): CB 38.233 38.233 37.748 0.485 RESID 384 (I): H 8.057 8.057 7.552 0.505 RESID 385 (V): N 115.546 115.546 115.388 0.158 RESID 385 (V): HA 3.560 3.560 3.701 -0.141 RESID 385 (V): C 177.921 177.921 177.529 0.392 RESID 385 (V): CA 66.702 66.702 65.632 1.070 RESID 385 (V): CB 31.565 31.565 31.525 0.040 RESID 385 (V): H 8.672 8.672 8.373 0.299 RESID 386 (D): N 117.831 117.831 120.499 -2.668 RESID 386 (D): HA 4.571 4.571 4.536 0.035 RESID 386 (D): C 177.238 177.238 177.584 -0.346 RESID 386 (D): CA 56.184 56.184 56.385 -0.201 RESID 386 (D): CB 40.632 40.632 41.249 -0.617 RESID 386 (D): H 7.988 7.988 7.998 -0.010 RESID 387 (S): N 114.761 114.761 114.392 0.369 RESID 387 (S): HA 4.577 4.577 4.508 0.069 RESID 387 (S): C 173.645 173.645 173.379 0.266 RESID 387 (S): CA 59.694 59.694 59.779 -0.085 RESID 387 (S): CB 64.588 64.588 63.660 0.928 RESID 387 (S): H 7.755 7.755 7.783 -0.028 RESID 388 (L): N 121.610 121.610 120.257 1.353 RESID 388 (L): HA 4.506 4.506 4.492 0.014 RESID 388 (L): C 177.071 177.071 174.778 2.293 RESID 388 (L): CA 54.490 54.490 53.412 1.078 RESID 388 (L): CB 42.414 42.414 44.445 -2.031 RESID 388 (L): H 7.083 7.083 6.989 0.094 RESID 389 (N): N 122.154 122.154 117.423 4.731 RESID 389 (N): HA 4.748 4.748 4.847 -0.099 RESID 389 (N): C 175.144 175.144 175.829 -0.685 RESID 389 (N): CA 51.898 51.898 51.755 0.143 RESID 389 (N): CB 37.762 37.762 40.215 -2.453 RESID 389 (N): H 9.587 9.587 8.124 1.463 RESID 390 (D): N 116.882 116.882 118.230 -1.348 RESID 390 (D): HA 4.288 4.288 4.247 0.041 RESID 390 (D): C 178.601 178.601 177.697 0.904 RESID 390 (D): CA 58.992 58.992 57.932 1.060 RESID 390 (D): CB 40.168 40.168 40.183 -0.015 RESID 390 (D): H 8.504 8.504 8.864 -0.360 RESID 391 (E): N 119.807 119.807 118.274 1.533 RESID 391 (E): HA 4.048 4.048 4.198 -0.150 RESID 391 (E): C 179.549 179.549 179.143 0.406 RESID 391 (E): CA 59.943 59.943 58.775 1.168 RESID 391 (E): CB 29.119 29.119 29.047 0.072 RESID 391 (E): H 8.318 8.318 8.774 -0.456 RESID 392 (E): N 121.747 121.747 120.343 1.404 RESID 392 (E): HA 4.151 4.151 4.194 -0.043 RESID 392 (E): C 180.544 180.544 179.048 1.496 RESID 392 (E): CA 58.307 58.307 58.384 -0.077 RESID 392 (E): CB 30.933 30.933 29.394 1.539 RESID 392 (E): H 8.709 8.709 7.791 0.918 RESID 393 (L): N 123.523 123.523 120.938 2.585 RESID 393 (L): HA 3.923 3.923 4.148 -0.225 RESID 393 (L): C 178.151 178.151 179.474 -1.323 RESID 393 (L): CA 58.642 58.642 57.882 0.760 RESID 393 (L): CB 42.304 42.304 41.676 0.628 RESID 393 (L): H 8.930 8.930 8.525 0.405 RESID 394 (V): N 118.071 118.071 118.514 -0.443 RESID 394 (V): HA 3.527 3.527 3.689 -0.162 RESID 394 (V): C 177.701 177.701 177.835 -0.134 RESID 394 (V): CA 66.494 66.494 65.597 0.897 RESID 394 (V): CB 32.103 32.103 30.918 1.185 RESID 394 (V): H 7.304 7.304 7.675 -0.371 RESID 395 (S): N 112.686 112.686 115.038 -2.352 RESID 395 (S): HA 4.238 4.238 4.171 0.067 RESID 395 (S): C 177.618 177.618 176.711 0.907 RESID 395 (S): CA 61.410 61.410 62.033 -0.623 RESID 395 (S): CB 63.002 63.002 62.911 0.091 RESID 395 (S): H 7.906 7.906 7.727 0.179 RESID 396 (T): N 118.003 118.003 114.908 3.095 RESID 396 (T): HA 3.767 3.767 4.022 -0.255 RESID 396 (T): C 175.404 175.404 176.541 -1.137 RESID 396 (T): CA 67.763 67.763 65.382 2.381 RESID 396 (T): CB 68.498 68.498 68.853 -0.355 RESID 396 (T): H 8.511 8.511 8.113 0.398 RESID 397 (A): N 123.373 123.373 124.514 -1.141 RESID 397 (A): HA 3.857 3.857 3.932 -0.075 RESID 397 (A): C 180.173 180.173 178.917 1.256 RESID 397 (A): CA 56.079 56.079 55.085 0.994 RESID 397 (A): CB 17.767 17.767 18.211 -0.444 RESID 397 (A): H 8.268 8.268 8.274 -0.006 RESID 398 (D): N 118.963 118.963 116.723 2.240 RESID 398 (D): HA 4.382 4.382 4.393 -0.011 RESID 398 (D): C 179.471 179.471 178.412 1.059 RESID 398 (D): CA 57.692 57.692 57.296 0.396 RESID 398 (D): CB 40.015 40.015 40.947 -0.932 RESID 398 (D): H 8.585 8.585 8.158 0.427 RESID 399 (K): N 120.591 120.591 119.034 1.557 RESID 399 (K): HA 4.050 4.050 4.147 -0.097 RESID 399 (K): C 180.082 180.082 178.954 1.128 RESID 399 (K): CA 60.001 60.001 58.237 1.764 RESID 399 (K): CB 34.080 34.080 32.261 1.819 RESID 399 (K): H 8.003 8.003 7.404 0.599 RESID 400 (I): N 120.602 120.602 119.508 1.094 RESID 400 (I): HA 3.687 3.687 3.889 -0.202 RESID 400 (I): C 177.770 177.770 178.078 -0.308 RESID 400 (I): CA 64.860 64.860 64.936 -0.076 RESID 400 (I): CB 38.253 38.253 37.788 0.465 RESID 400 (I): H 7.877 7.877 8.196 -0.319 RESID 401 (K): N 120.036 120.036 118.333 1.703 RESID 401 (K): HA 4.032 4.032 4.045 -0.013 RESID 401 (K): C 178.423 178.423 178.117 0.306 RESID 401 (K): CA 58.735 58.735 59.080 -0.345 RESID 401 (K): CB 32.325 32.325 31.997 0.328 RESID 401 (K): H 8.260 8.260 8.388 -0.128 RESID 402 (A): N 118.655 118.655 120.767 -2.112 RESID 402 (A): HA 4.205 4.205 4.393 -0.188 RESID 402 (A): C 177.949 177.949 177.848 0.101 RESID 402 (A): CA 53.673 53.673 52.774 0.899 RESID 402 (A): CB 19.018 19.018 19.449 -0.431 RESID 402 (A): H 7.564 7.564 7.573 -0.009 RESID 403 (N): N 113.964 113.964 117.573 -3.609 RESID 403 (N): HA 4.841 4.841 4.845 -0.004 RESID 403 (N): C 174.866 174.866 175.292 -0.426 RESID 403 (N): CA 52.485 52.485 52.086 0.399 RESID 403 (N): CB 37.659 37.659 38.655 -0.996 RESID 403 (N): H 7.397 7.397 7.788 -0.391 RESID 404 (A): N 131.057 131.057 125.705 5.352 RESID 404 (A): HA 4.160 4.160 4.278 -0.118 RESID 404 (A): C 180.575 180.575 178.750 1.825 RESID 404 (A): CA 56.271 56.271 54.620 1.651 RESID 404 (A): CB 18.357 18.357 18.961 -0.604 RESID 404 (A): H 9.143 9.143 8.465 0.678 RESID 405 (A): N 117.862 117.862 119.213 -1.351 RESID 405 (A): HA 4.362 4.362 4.169 0.193 RESID 405 (A): C 179.218 179.218 177.987 1.231 RESID 405 (A): CA 53.931 53.931 53.464 0.467 RESID 405 (A): CB 18.226 18.226 18.723 -0.496 RESID 405 (A): H 8.315 8.315 8.475 -0.160 RESID 406 (G): N 106.895 106.895 105.436 1.459 RESID 406 (G): C 175.175 175.175 174.150 1.025 RESID 406 (G): CA 45.363 45.363 44.019 1.344 RESID 406 (G): H 7.908 7.908 7.518 0.390 RESID 407 (A): N 120.775 120.775 124.524 -3.749 RESID 407 (A): HA 3.971 3.971 4.068 -0.097 RESID 407 (A): C 177.879 177.879 178.519 -0.640 RESID 407 (A): CA 56.076 56.076 55.451 0.625 RESID 407 (A): CB 19.120 19.120 19.051 0.069 RESID 407 (A): H 7.574 7.574 7.548 0.026 RESID 408 (K): N 117.628 117.628 119.474 -1.846 RESID 408 (K): HA 3.352 3.352 3.868 -0.516 RESID 408 (K): C 178.064 178.064 177.975 0.089 RESID 408 (K): CA 61.404 61.404 59.453 1.951 RESID 408 (K): CB 31.311 31.311 31.205 0.106 RESID 408 (K): H 8.755 8.755 8.371 0.384 RESID 409 (E): N 116.005 116.005 117.977 -1.972 RESID 409 (E): HA 3.994 3.994 4.041 -0.047 RESID 409 (E): C 179.508 179.508 178.445 1.063 RESID 409 (E): CA 59.300 59.300 58.999 0.301 RESID 409 (E): CB 28.978 28.978 28.643 0.335 RESID 409 (E): H 7.708 7.708 8.155 -0.447 RESID 410 (V): N 120.216 120.216 120.940 -0.724 RESID 410 (V): HA 3.786 3.786 3.705 0.081 RESID 410 (V): C 179.087 179.087 178.007 1.080 RESID 410 (V): CA 66.066 66.066 66.315 -0.249 RESID 410 (V): CB 32.060 32.060 31.471 0.589 RESID 410 (V): H 7.494 7.494 7.624 -0.130 RESID 411 (L): N 121.293 121.293 120.562 0.731 RESID 411 (L): HA 3.871 3.871 3.725 0.146 RESID 411 (L): C 178.844 178.844 178.765 0.079 RESID 411 (L): CA 58.100 58.100 58.406 -0.306 RESID 411 (L): CB 42.047 42.047 40.629 1.418 RESID 411 (L): H 8.371 8.371 7.880 0.491 RESID 412 (K): N 119.536 119.536 118.323 1.213 RESID 412 (K): HA 4.206 4.206 3.973 0.233 RESID 412 (K): C 179.347 179.347 179.023 0.324 RESID 412 (K): CA 60.924 60.924 60.181 0.743 RESID 412 (K): CB 32.216 32.216 32.106 0.110 RESID 412 (K): H 8.818 8.818 8.731 0.087 RESID 413 (E): N 120.780 120.780 120.030 0.750 RESID 413 (E): HA 4.127 4.127 4.133 -0.006 RESID 413 (E): C 179.469 179.469 178.919 0.550 RESID 413 (E): CA 59.720 59.720 59.024 0.696 RESID 413 (E): CB 29.021 29.021 29.091 -0.070 RESID 413 (E): H 7.882 7.882 7.771 0.111 RESID 414 (S): N 116.823 116.823 115.765 1.058 RESID 414 (S): HA 3.765 3.765 4.165 -0.400 RESID 414 (S): C 176.091 176.091 176.457 -0.366 RESID 414 (S): CA 63.550 63.550 61.514 2.035 RESID 414 (S): CB 63.718 63.718 62.668 1.050 RESID 414 (S): H 8.296 8.296 8.174 0.122 RESID 415 (A): N 123.230 123.230 124.497 -1.267 RESID 415 (A): HA 3.831 3.831 3.836 -0.005 RESID 415 (A): C 177.963 177.963 179.166 -1.203 RESID 415 (A): CA 55.415 55.415 55.663 -0.248 RESID 415 (A): CB 19.432 19.432 18.238 1.194 RESID 415 (A): H 8.805 8.805 8.539 0.266 RESID 416 (K): N 117.753 117.753 118.154 -0.401 RESID 416 (K): HA 3.972 3.972 4.095 -0.123 RESID 416 (K): C 178.198 178.198 179.057 -0.859 RESID 416 (K): CA 59.817 59.817 58.804 1.013 RESID 416 (K): CB 32.247 32.247 31.983 0.264 RESID 416 (K): H 8.085 8.085 8.009 0.076 RESID 417 (T): N 114.597 114.597 116.814 -2.217 RESID 417 (T): HA 4.075 4.075 4.037 0.038 RESID 417 (T): C 177.541 177.541 177.098 0.443 RESID 417 (T): CA 66.473 66.473 66.517 -0.044 RESID 417 (T): CB 69.070 69.070 68.505 0.565 RESID 417 (T): H 7.923 7.923 7.681 0.242 RESID 418 (I): N 124.160 124.160 122.107 2.053 RESID 418 (I): HA 3.662 3.662 3.727 -0.065 RESID 418 (I): C 178.114 178.114 177.598 0.516 RESID 418 (I): CA 65.626 65.626 65.745 -0.119 RESID 418 (I): CB 38.297 38.297 37.771 0.526 RESID 418 (I): H 7.984 7.984 8.399 -0.415 RESID 419 (V): N 121.566 121.566 120.737 0.829 RESID 419 (V): HA 4.156 4.156 4.023 0.133 RESID 419 (V): C 181.424 181.424 177.268 4.156 RESID 419 (V): CA 65.808 65.808 64.888 0.920 RESID 419 (V): CB 31.892 31.892 32.311 -0.419 RESID 419 (V): H 8.551 8.551 8.048 0.503 RESID 420 (D): N 123.788 123.788 119.368 4.420 RESID 420 (D): HA 4.477 4.477 4.416 0.061 RESID 420 (D): C 178.220 178.220 177.863 0.357 RESID 420 (D): CA 57.548 57.548 56.596 0.952 RESID 420 (D): CB 39.850 39.850 40.933 -1.083 RESID 420 (D): H 9.354 9.354 8.167 1.187 RESID 421 (S): N 111.960 111.960 113.463 -1.503 RESID 421 (S): HA 4.526 4.526 4.555 -0.029 RESID 421 (S): C 175.345 175.345 174.872 0.473 RESID 421 (S): CA 59.433 59.433 58.412 1.021 RESID 421 (S): CB 64.264 64.264 63.852 0.412 RESID 421 (S): H 7.862 7.862 7.607 0.255 RESID 422 (G): N 110.240 110.240 108.867 1.373 RESID 422 (G): C 175.158 175.158 175.307 -0.149 RESID 422 (G): CA 45.606 45.606 45.684 -0.079 RESID 422 (G): H 8.063 8.063 7.544 0.519 RESID 423 (K): N 120.213 120.213 119.254 0.959 RESID 423 (K): HA 4.083 4.083 4.230 -0.147 RESID 423 (K): C 176.681 176.681 176.520 0.161 RESID 423 (K): CA 59.417 59.417 57.988 1.429 RESID 423 (K): CB 33.453 33.453 33.458 -0.005 RESID 423 (K): H 7.992 7.992 8.175 -0.183 RESID 424 (L): N 114.357 114.357 119.363 -5.006 RESID 424 (L): HA 4.848 4.848 4.882 -0.034 RESID 424 (L): C 174.161 174.161 174.100 0.061 RESID 424 (L): CA 52.225 52.225 51.516 0.709 RESID 424 (L): CB 46.075 46.075 44.331 1.744 RESID 424 (L): H 6.865 6.865 7.441 -0.576 RESID 425 (P): HA 4.650 4.650 4.658 -0.008 RESID 425 (P): C 177.559 177.559 178.129 -0.570 RESID 425 (P): CA 61.643 61.643 62.428 -0.785 RESID 425 (P): CB 32.422 32.422 32.537 -0.115 RESID 426 (S): N 117.043 117.043 117.544 -0.501 RESID 426 (S): HA 3.824 3.824 4.105 -0.281 RESID 426 (S): C 177.202 177.202 176.217 0.985 RESID 426 (S): CA 61.708 61.708 62.302 -0.594 RESID 426 (S): CB 62.706 62.706 62.738 -0.032 RESID 426 (S): H 8.999 8.999 8.757 0.242 RESID 427 (S): N 114.761 114.761 117.112 -2.351 RESID 427 (S): HA 4.112 4.112 4.296 -0.184 RESID 427 (S): C 176.526 176.526 176.375 0.151 RESID 427 (S): CA 60.650 60.650 61.486 -0.836 RESID 427 (S): CB 62.213 62.213 62.874 -0.661 RESID 427 (S): H 8.115 8.115 8.497 -0.382 RESID 428 (L): N 120.408 120.408 119.888 0.520 RESID 428 (L): HA 4.435 4.435 4.292 0.143 RESID 428 (L): C 176.698 176.698 176.414 0.284 RESID 428 (L): CA 55.847 55.847 56.197 -0.350 RESID 428 (L): CB 42.586 42.586 42.210 0.376 RESID 428 (L): H 7.320 7.320 7.699 -0.379 RESID 429 (L): N 117.860 117.860 116.344 1.516 RESID 429 (L): HA 4.995 4.995 4.817 0.178 RESID 429 (L): C 178.320 178.320 177.932 0.388 RESID 429 (L): CA 52.672 52.672 52.945 -0.273 RESID 429 (L): CB 43.039 43.039 40.508 2.531 RESID 429 (L): H 7.325 7.325 7.504 -0.179 RESID 430 (S): N 112.664 112.664 117.211 -4.547 RESID 430 (S): HA 4.259 4.259 4.499 -0.240 RESID 430 (S): C 175.288 175.288 175.625 -0.337 RESID 430 (S): CA 61.247 61.247 61.312 -0.065 RESID 430 (S): CB 64.058 64.058 63.104 0.954 RESID 430 (S): H 6.990 6.990 7.668 -0.678 RESID 431 (Y): N 125.624 125.624 120.090 5.534 RESID 431 (Y): HA 4.060 4.060 4.173 -0.113 RESID 431 (Y): C 176.064 176.064 175.737 0.327 RESID 431 (Y): CA 61.449 61.449 60.253 1.196 RESID 431 (Y): CB 38.282 38.282 38.647 -0.364 RESID 431 (Y): H 10.433 10.433 7.988 2.445 RESID 432 (F): N 113.203 113.203 112.325 0.878 RESID 432 (F): HA 4.314 4.314 4.617 -0.303 RESID 432 (F): C 173.901 173.901 175.776 -1.875 RESID 432 (F): CA 59.810 59.810 59.402 0.408 RESID 432 (F): CB 43.249 43.249 41.176 2.073 RESID 432 (F): H 7.955 7.955 8.014 -0.059 N HA C CA CB H RESID 348 (K): 3.998 -0.098 -0.106 1.315 0.294 0.192 RESID 349 (A): 0.180 -0.118 0.398 0.088 0.162 0.194 RESID 350 (A): 1.107 0.044 -0.469 -0.082 0.126 -0.255 RESID 351 (K): -0.036 0.206 0.129 0.624 0.503 -0.231 RESID 352 (K): -0.707 -0.033 0.856 0.349 0.204 0.274 RESID 353 (K): 0.821 0.041 0.123 0.244 0.022 0.460 RESID 354 (N): 1.893 0.079 -0.072 0.427 -0.140 0.102 RESID 355 (K): -2.723 -0.060 -0.407 1.826 0.485 0.157 RESID 356 (R): 1.147 -0.130 -0.546 0.374 0.514 0.171 RESID 357 (A): -2.776 0.019 1.316 0.202 -0.161 0.136 RESID 358 (I): -0.867 -0.213 0.790 2.585 1.985 -0.226 RESID 359 (R): 0.220 -0.014 0.253 0.333 0.748 1.148 RESID 360 (N): -1.885 0.114 -0.722 -2.070 0.177 -0.020 RESID 361 (S): -1.147 -0.161 0.558 0.384 0.808 -0.183 RESID 362 (A): 1.929 -0.025 0.737 0.895 0.377 -0.705 RESID 363 (K): 4.913 -1.145 1.169 1.092 -0.527 0.910 RESID 364 (E): 0.853 -0.215 -1.459 0.566 -0.718 -0.221 RESID 365 (A): 1.023 0.121 1.979 0.082 -1.218 -0.853 RESID 366 (D): 4.649 0.121 0.655 1.242 -1.543 0.998 RESID 367 (Y): -9.904 -1.506 -0.979 2.913 -3.801 -0.330 RESID 368 (F): -4.160 0.454 0.908 -2.075 0.344 0.343 RESID 369 (G): 0.570 ----- -0.189 0.648 ----- -0.897 RESID 370 (D): 0.817 0.422 -0.085 -0.589 0.289 0.276 RESID 371 (A): -1.693 -0.093 0.781 1.592 -0.680 -0.136 RESID 372 (D): 0.317 -0.099 0.479 -0.045 -1.391 0.453 RESID 373 (K): 0.776 0.323 -0.869 -0.534 -0.058 0.290 RESID 374 (A): -0.324 -0.726 -1.472 1.155 -0.007 -0.205 RESID 375 (T): -3.836 0.020 1.084 -0.969 0.157 -0.156 RESID 376 (T): 0.867 0.076 -0.606 -0.367 0.933 -0.034 RESID 377 (I): -0.097 -0.291 0.406 1.298 0.679 -0.218 RESID 378 (D): -1.704 0.408 1.840 0.007 -1.259 0.357 RESID 379 (E): 2.572 0.099 0.887 0.454 -0.281 0.325 RESID 380 (Q): 1.622 0.017 -0.697 1.278 0.784 -0.041 RESID 381 (V): 1.890 -0.207 0.063 1.541 0.665 0.725 RESID 382 (G): -1.593 ----- -1.633 0.408 ----- 0.355 RESID 383 (L): -1.749 0.110 1.224 0.439 0.383 -0.703 RESID 384 (I): 0.499 -0.202 -0.352 0.581 0.485 0.505 RESID 385 (V): 0.158 -0.141 0.392 1.070 0.040 0.299 RESID 386 (D): -2.668 0.035 -0.346 -0.201 -0.617 -0.010 RESID 387 (S): 0.369 0.069 0.266 -0.085 0.928 -0.028 RESID 388 (L): 1.353 0.014 2.293 1.078 -2.031 0.094 RESID 389 (N): 4.731 -0.099 -0.685 0.143 -2.453 1.463 RESID 390 (D): -1.348 0.041 0.904 1.060 -0.015 -0.360 RESID 391 (E): 1.533 -0.150 0.406 1.168 0.072 -0.456 RESID 392 (E): 1.404 -0.043 1.496 -0.077 1.539 0.918 RESID 393 (L): 2.585 -0.225 -1.323 0.760 0.628 0.405 RESID 394 (V): -0.443 -0.162 -0.134 0.897 1.185 -0.371 RESID 395 (S): -2.352 0.067 0.907 -0.623 0.091 0.179 RESID 396 (T): 3.095 -0.255 -1.137 2.381 -0.355 0.398 RESID 397 (A): -1.141 -0.075 1.256 0.994 -0.444 -0.006 RESID 398 (D): 2.240 -0.011 1.059 0.396 -0.932 0.427 RESID 399 (K): 1.557 -0.097 1.128 1.764 1.819 0.599 RESID 400 (I): 1.094 -0.202 -0.308 -0.076 0.465 -0.319 RESID 401 (K): 1.703 -0.013 0.306 -0.345 0.328 -0.128 RESID 402 (A): -2.112 -0.188 0.101 0.899 -0.431 -0.009 RESID 403 (N): -3.609 -0.004 -0.426 0.399 -0.996 -0.391 RESID 404 (A): 5.352 -0.118 1.825 1.651 -0.604 0.678 RESID 405 (A): -1.351 0.193 1.231 0.467 -0.496 -0.160 RESID 406 (G): 1.459 ----- 1.025 1.344 ----- 0.390 RESID 407 (A): -3.749 -0.097 -0.640 0.625 0.069 0.026 RESID 408 (K): -1.846 -0.516 0.089 1.951 0.106 0.384 RESID 409 (E): -1.972 -0.047 1.063 0.301 0.335 -0.447 RESID 410 (V): -0.724 0.081 1.080 -0.249 0.589 -0.130 RESID 411 (L): 0.731 0.146 0.079 -0.306 1.418 0.491 RESID 412 (K): 1.213 0.233 0.324 0.743 0.110 0.087 RESID 413 (E): 0.750 -0.006 0.550 0.696 -0.070 0.111 RESID 414 (S): 1.058 -0.400 -0.366 2.035 1.050 0.122 RESID 415 (A): -1.267 -0.005 -1.203 -0.248 1.194 0.266 RESID 416 (K): -0.401 -0.123 -0.859 1.013 0.264 0.076 RESID 417 (T): -2.217 0.038 0.443 -0.044 0.565 0.242 RESID 418 (I): 2.053 -0.065 0.516 -0.119 0.526 -0.415 RESID 419 (V): 0.829 0.133 4.156 0.920 -0.419 0.503 RESID 420 (D): 4.420 0.061 0.357 0.952 -1.083 1.187 RESID 421 (S): -1.503 -0.029 0.473 1.021 0.412 0.255 RESID 422 (G): 1.373 ----- -0.149 -0.079 ----- 0.519 RESID 423 (K): 0.959 -0.147 0.161 1.429 -0.005 -0.183 RESID 424 (L): -5.006 -0.034 0.061 0.709 1.744 -0.576 RESID 425 (P): ----- -0.008 -0.570 -0.785 -0.115 ----- RESID 426 (S): -0.501 -0.281 0.985 -0.594 -0.032 0.242 RESID 427 (S): -2.351 -0.184 0.151 -0.836 -0.661 -0.382 RESID 428 (L): 0.520 0.143 0.284 -0.350 0.376 -0.379 RESID 429 (L): 1.516 0.178 0.388 -0.273 2.531 -0.179 RESID 430 (S): -4.547 -0.240 -0.337 -0.065 0.954 -0.678 RESID 431 (Y): 5.534 -0.113 0.327 1.196 -0.364 2.445 RESID 432 (F): 0.878 -0.303 -1.875 0.408 2.073 -0.059 DATA CS_STAT_INFO N RMS: 2.504 ppm Count: 85 Average Difference: -0.042 +/- 2.518 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 82 Average Difference: 0.066 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 86 Average Difference: -0.252 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 86 Average Difference: -0.488 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 0.971 ppm Count: 82 Average Difference: -0.103 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 85 Average Difference: -0.115 +/- 0.520 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 117.666 -0.925 RESID 347 (S): HA 4.355 4.355 4.634 -0.279 RESID 347 (S): C 176.272 176.272 176.209 0.063 RESID 347 (S): CA 59.651 59.651 58.192 1.459 RESID 347 (S): CB 63.231 63.231 64.243 -1.012 RESID 347 (S): H 8.311 8.311 8.339 -0.028 RESID 348 (K): N 124.398 124.398 126.206 -1.808 RESID 348 (K): HA 4.142 4.142 4.008 0.134 RESID 348 (K): C 178.743 178.743 177.889 0.854 RESID 348 (K): CA 59.304 59.304 59.100 0.204 RESID 348 (K): CB 32.301 32.301 31.683 0.618 RESID 348 (K): H 8.611 8.611 8.951 -0.340 RESID 349 (A): N 122.494 122.494 122.741 -0.247 RESID 349 (A): HA 4.137 4.137 4.175 -0.038 RESID 349 (A): C 179.869 179.869 179.599 0.270 RESID 349 (A): CA 54.811 54.811 54.855 -0.044 RESID 349 (A): CB 18.284 18.284 17.898 0.386 RESID 349 (A): H 8.245 8.245 8.386 -0.141 RESID 350 (A): N 121.576 121.576 121.823 -0.247 RESID 350 (A): HA 4.136 4.136 4.080 0.056 RESID 350 (A): C 178.743 178.743 179.606 -0.863 RESID 350 (A): CA 54.632 54.632 54.997 -0.365 RESID 350 (A): CB 18.299 18.299 18.023 0.276 RESID 350 (A): H 8.014 8.014 8.326 -0.312 RESID 351 (K): N 119.618 119.618 119.280 0.338 RESID 351 (K): HA 4.196 4.196 3.912 0.284 RESID 351 (K): C 178.485 178.485 178.308 0.177 RESID 351 (K): CA 60.014 60.014 59.688 0.326 RESID 351 (K): CB 32.511 32.511 32.243 0.268 RESID 351 (K): H 7.831 7.831 8.241 -0.410 RESID 352 (K): N 118.080 118.080 119.070 -0.990 RESID 352 (K): HA 3.958 3.958 3.961 -0.003 RESID 352 (K): C 179.564 179.564 178.647 0.917 RESID 352 (K): CA 60.092 60.092 59.654 0.438 RESID 352 (K): CB 32.550 32.550 32.361 0.189 RESID 352 (K): H 7.905 7.905 7.915 -0.010 RESID 353 (K): N 119.878 119.878 118.949 0.929 RESID 353 (K): HA 4.023 4.023 3.956 0.067 RESID 353 (K): C 179.270 179.270 179.103 0.167 RESID 353 (K): CA 59.806 59.806 59.646 0.160 RESID 353 (K): CB 32.324 32.324 32.323 0.001 RESID 353 (K): H 7.934 7.934 8.046 -0.112 RESID 354 (N): N 119.780 119.780 117.820 1.960 RESID 354 (N): HA 4.557 4.557 4.445 0.112 RESID 354 (N): C 177.395 177.395 177.711 -0.316 RESID 354 (N): CA 56.167 56.167 55.722 0.445 RESID 354 (N): CB 37.928 37.928 38.029 -0.101 RESID 354 (N): H 8.524 8.524 8.467 0.057 RESID 355 (K): N 118.850 118.850 120.413 -1.563 RESID 355 (K): HA 3.820 3.820 3.887 -0.067 RESID 355 (K): C 178.266 178.266 178.965 -0.699 RESID 355 (K): CA 61.698 61.698 60.192 1.506 RESID 355 (K): CB 33.000 33.000 32.253 0.747 RESID 355 (K): H 8.599 8.599 8.504 0.095 RESID 356 (R): N 118.226 118.226 118.639 -0.413 RESID 356 (R): HA 3.940 3.940 3.977 -0.037 RESID 356 (R): C 177.676 177.676 177.925 -0.249 RESID 356 (R): CA 59.316 59.316 59.169 0.148 RESID 356 (R): CB 30.266 30.266 30.219 0.047 RESID 356 (R): H 7.809 7.809 7.758 0.051 RESID 357 (A): N 120.780 120.780 122.569 -1.789 RESID 357 (A): HA 4.104 4.104 4.065 0.039 RESID 357 (A): C 181.157 181.157 179.510 1.647 RESID 357 (A): CA 55.118 55.118 54.974 0.144 RESID 357 (A): CB 18.064 18.064 18.524 -0.460 RESID 357 (A): H 8.155 8.155 7.960 0.195 RESID 358 (I): N 116.468 116.468 118.012 -1.544 RESID 358 (I): HA 3.590 3.590 3.732 -0.142 RESID 358 (I): C 179.458 179.458 178.534 0.924 RESID 358 (I): CA 65.775 65.775 64.741 1.034 RESID 358 (I): CB 38.592 38.592 37.944 0.648 RESID 358 (I): H 7.929 7.929 8.231 -0.302 RESID 359 (R): N 119.937 119.937 120.318 -0.381 RESID 359 (R): HA 3.998 3.998 4.040 -0.042 RESID 359 (R): C 179.124 179.124 178.292 0.832 RESID 359 (R): CA 60.029 60.029 59.462 0.567 RESID 359 (R): CB 30.576 30.576 29.639 0.937 RESID 359 (R): H 8.672 8.672 7.709 0.963 RESID 360 (N): N 116.359 116.359 118.748 -2.389 RESID 360 (N): HA 4.575 4.575 4.463 0.112 RESID 360 (N): C 175.723 175.723 176.614 -0.891 RESID 360 (N): CA 54.215 54.215 55.706 -1.491 RESID 360 (N): CB 38.575 38.575 37.827 0.748 RESID 360 (N): H 8.454 8.454 8.768 -0.314 RESID 361 (S): N 115.734 115.734 117.059 -1.325 RESID 361 (S): HA 3.995 3.995 4.142 -0.147 RESID 361 (S): C 176.129 176.129 175.836 0.293 RESID 361 (S): CA 62.349 62.349 62.030 0.319 RESID 361 (S): CB 63.664 63.664 62.905 0.759 RESID 361 (S): H 7.617 7.617 7.616 0.001 RESID 362 (A): N 124.421 124.421 122.462 1.959 RESID 362 (A): HA 3.770 3.770 3.733 0.037 RESID 362 (A): C 178.482 178.482 177.572 0.910 RESID 362 (A): CA 54.821 54.821 53.969 0.852 RESID 362 (A): CB 18.347 18.347 18.098 0.249 RESID 362 (A): H 6.868 6.868 7.658 -0.790 RESID 363 (K): N 122.319 122.319 117.157 5.162 RESID 363 (K): HA 2.913 2.913 3.956 -1.043 RESID 363 (K): C 180.669 180.669 179.371 1.298 RESID 363 (K): CA 59.567 59.567 58.380 1.187 RESID 363 (K): CB 31.563 31.563 32.423 -0.860 RESID 363 (K): H 8.317 8.317 7.415 0.902 RESID 364 (E): N 118.666 118.666 117.536 1.130 RESID 364 (E): HA 4.015 4.015 4.237 -0.222 RESID 364 (E): C 176.609 176.609 178.033 -1.424 RESID 364 (E): CA 58.674 58.674 58.426 0.248 RESID 364 (E): CB 29.058 29.058 29.605 -0.547 RESID 364 (E): H 7.935 7.935 8.018 -0.083 RESID 365 (A): N 121.145 121.145 121.343 -0.198 RESID 365 (A): HA 4.663 4.663 4.482 0.181 RESID 365 (A): C 177.688 177.688 175.708 1.980 RESID 365 (A): CA 50.931 50.931 51.121 -0.190 RESID 365 (A): CB 18.566 18.566 19.387 -0.822 RESID 365 (A): H 7.049 7.049 7.841 -0.792 RESID 366 (D): N 121.103 121.103 115.819 5.284 RESID 366 (D): HA 4.338 4.338 4.182 0.156 RESID 366 (D): C 175.644 175.644 175.020 0.624 RESID 366 (D): CA 55.898 55.898 54.533 1.365 RESID 366 (D): CB 39.353 39.353 41.001 -1.648 RESID 366 (D): H 8.099 8.099 7.131 0.968 RESID 367 (Y): N 110.700 110.700 120.643 -9.943 RESID 367 (Y): HA 2.485 2.485 3.998 -1.513 RESID 367 (Y): C 174.307 174.307 175.953 -1.646 RESID 367 (Y): CA 61.064 61.064 58.264 2.800 RESID 367 (Y): CB 34.242 34.242 38.118 -3.876 RESID 367 (Y): H 8.364 8.364 8.768 -0.404 RESID 368 (F): N 111.305 111.305 115.569 -4.264 RESID 368 (F): HA 4.666 4.666 4.233 0.433 RESID 368 (F): C 177.162 177.162 176.343 0.819 RESID 368 (F): CA 56.561 56.561 58.515 -1.954 RESID 368 (F): CB 36.514 36.514 36.001 0.513 RESID 368 (F): H 7.666 7.666 8.058 -0.392 RESID 369 (G): N 106.300 106.300 105.941 0.359 RESID 369 (G): C 174.446 174.446 174.620 -0.174 RESID 369 (G): CA 45.780 45.780 45.056 0.724 RESID 369 (G): H 7.671 7.671 8.748 -1.077 RESID 370 (D): N 122.876 122.876 121.129 1.747 RESID 370 (D): HA 5.323 5.323 4.919 0.404 RESID 370 (D): C 176.360 176.360 176.156 0.204 RESID 370 (D): CA 53.322 53.322 53.880 -0.558 RESID 370 (D): CB 41.391 41.391 41.601 -0.210 RESID 370 (D): H 8.331 8.331 8.071 0.260 RESID 371 (A): N 121.771 121.771 123.600 -1.829 RESID 371 (A): HA 3.600 3.600 3.630 -0.030 RESID 371 (A): C 179.111 179.111 178.308 0.803 RESID 371 (A): CA 56.038 56.038 54.708 1.330 RESID 371 (A): CB 17.942 17.942 18.764 -0.822 RESID 371 (A): H 8.282 8.282 8.414 -0.132 RESID 372 (D): N 116.273 116.273 115.988 0.285 RESID 372 (D): HA 4.359 4.359 4.418 -0.059 RESID 372 (D): C 177.019 177.019 177.063 -0.044 RESID 372 (D): CA 55.832 55.832 56.078 -0.246 RESID 372 (D): CB 39.190 39.190 40.436 -1.246 RESID 372 (D): H 9.068 9.068 8.626 0.442 RESID 373 (K): N 120.180 120.180 118.283 1.897 RESID 373 (K): HA 4.723 4.723 4.499 0.224 RESID 373 (K): C 175.542 175.542 175.974 -0.432 RESID 373 (K): CA 54.787 54.787 54.901 -0.114 RESID 373 (K): CB 32.179 32.179 32.196 -0.017 RESID 373 (K): H 8.050 8.050 7.758 0.292 RESID 374 (A): N 122.498 122.498 122.590 -0.092 RESID 374 (A): HA 3.068 3.068 3.505 -0.437 RESID 374 (A): C 177.781 177.781 179.070 -1.289 RESID 374 (A): CA 56.962 56.962 55.625 1.337 RESID 374 (A): CB 17.855 17.855 17.848 0.007 RESID 374 (A): H 7.045 7.045 7.422 -0.377 RESID 375 (T): N 108.573 108.573 112.183 -3.610 RESID 375 (T): HA 4.044 4.044 3.999 0.045 RESID 375 (T): C 177.647 177.647 176.431 1.216 RESID 375 (T): CA 66.201 66.201 67.246 -1.045 RESID 375 (T): CB 68.334 68.334 68.410 -0.076 RESID 375 (T): H 8.285 8.285 8.389 -0.104 RESID 376 (T): N 120.018 120.018 119.674 0.344 RESID 376 (T): HA 4.147 4.147 4.145 0.002 RESID 376 (T): C 175.499 175.499 176.722 -1.223 RESID 376 (T): CA 66.145 66.145 66.476 -0.331 RESID 376 (T): CB 69.382 69.382 68.530 0.852 RESID 376 (T): H 7.359 7.359 7.876 -0.517 RESID 377 (I): N 122.319 122.319 121.743 0.576 RESID 377 (I): HA 3.168 3.168 3.484 -0.316 RESID 377 (I): C 177.879 177.879 177.419 0.460 RESID 377 (I): CA 67.070 67.070 65.612 1.458 RESID 377 (I): CB 38.257 38.257 37.498 0.759 RESID 377 (I): H 8.346 8.346 8.691 -0.345 RESID 378 (D): N 117.696 117.696 119.897 -2.201 RESID 378 (D): HA 4.739 4.739 4.343 0.396 RESID 378 (D): C 180.094 180.094 178.417 1.677 RESID 378 (D): CA 58.044 58.044 58.081 -0.037 RESID 378 (D): CB 39.648 39.648 40.903 -1.255 RESID 378 (D): H 8.991 8.991 8.359 0.632 RESID 379 (E): N 121.956 121.956 119.440 2.516 RESID 379 (E): HA 4.174 4.174 4.063 0.111 RESID 379 (E): C 179.679 179.679 179.124 0.555 RESID 379 (E): CA 59.572 59.572 59.102 0.470 RESID 379 (E): CB 29.324 29.324 29.603 -0.279 RESID 379 (E): H 7.946 7.946 7.625 0.321 RESID 380 (Q): N 120.733 120.733 119.262 1.471 RESID 380 (Q): HA 4.171 4.171 4.166 0.005 RESID 380 (Q): C 178.288 178.288 178.944 -0.656 RESID 380 (Q): CA 59.994 59.994 58.670 1.324 RESID 380 (Q): CB 29.566 29.566 28.656 0.910 RESID 380 (Q): H 8.357 8.357 8.426 -0.069 RESID 381 (V): N 120.353 120.353 118.088 2.265 RESID 381 (V): HA 3.536 3.536 3.675 -0.139 RESID 381 (V): C 178.220 178.220 178.317 -0.097 RESID 381 (V): CA 67.557 67.557 66.034 1.523 RESID 381 (V): CB 31.349 31.349 30.580 0.769 RESID 381 (V): H 9.484 9.484 8.678 0.806 RESID 382 (G): N 106.926 106.926 108.451 -1.525 RESID 382 (G): C 174.843 174.843 176.385 -1.542 RESID 382 (G): CA 47.694 47.694 47.232 0.462 RESID 382 (G): H 8.169 8.169 7.615 0.554 RESID 383 (L): N 120.610 120.610 122.856 -2.246 RESID 383 (L): HA 4.151 4.151 3.948 0.203 RESID 383 (L): C 180.087 180.087 179.076 1.011 RESID 383 (L): CA 57.974 57.974 57.745 0.229 RESID 383 (L): CB 42.125 42.125 41.755 0.369 RESID 383 (L): H 7.568 7.568 8.469 -0.901 RESID 384 (I): N 120.213 120.213 120.255 -0.042 RESID 384 (I): HA 3.416 3.416 3.663 -0.247 RESID 384 (I): C 178.310 178.310 178.654 -0.344 RESID 384 (I): CA 66.069 66.069 65.471 0.599 RESID 384 (I): CB 38.233 38.233 37.965 0.268 RESID 384 (I): H 8.057 8.057 7.800 0.257 RESID 385 (V): N 115.546 115.546 114.660 0.886 RESID 385 (V): HA 3.560 3.560 3.661 -0.101 RESID 385 (V): C 177.921 177.921 176.817 1.104 RESID 385 (V): CA 66.702 66.702 65.484 1.218 RESID 385 (V): CB 31.565 31.565 31.692 -0.127 RESID 385 (V): H 8.672 8.672 8.136 0.536 RESID 386 (D): N 117.831 117.831 117.706 0.125 RESID 386 (D): HA 4.571 4.571 4.527 0.044 RESID 386 (D): C 177.238 177.238 178.323 -1.085 RESID 386 (D): CA 56.184 56.184 56.138 0.046 RESID 386 (D): CB 40.632 40.632 42.046 -1.414 RESID 386 (D): H 7.988 7.988 7.966 0.022 RESID 387 (S): N 114.761 114.761 115.157 -0.396 RESID 387 (S): HA 4.577 4.577 4.366 0.211 RESID 387 (S): C 173.645 173.645 175.651 -2.006 RESID 387 (S): CA 59.694 59.694 59.835 -0.141 RESID 387 (S): CB 64.588 64.588 63.888 0.700 RESID 387 (S): H 7.755 7.755 7.866 -0.111 RESID 388 (L): N 121.610 121.610 123.377 -1.767 RESID 388 (L): HA 4.506 4.506 4.335 0.171 RESID 388 (L): C 177.071 177.071 175.416 1.655 RESID 388 (L): CA 54.490 54.490 54.753 -0.263 RESID 388 (L): CB 42.414 42.414 42.962 -0.548 RESID 388 (L): H 7.083 7.083 7.491 -0.408 RESID 389 (N): N 122.154 122.154 116.677 5.477 RESID 389 (N): HA 4.748 4.748 4.793 -0.045 RESID 389 (N): C 175.144 175.144 175.980 -0.836 RESID 389 (N): CA 51.898 51.898 51.396 0.502 RESID 389 (N): CB 37.762 37.762 40.529 -2.767 RESID 389 (N): H 9.587 9.587 8.100 1.487 RESID 390 (D): N 116.882 116.882 119.323 -2.441 RESID 390 (D): HA 4.288 4.288 4.220 0.068 RESID 390 (D): C 178.601 178.601 177.271 1.330 RESID 390 (D): CA 58.992 58.992 57.649 1.343 RESID 390 (D): CB 40.168 40.168 40.265 -0.097 RESID 390 (D): H 8.504 8.504 8.728 -0.224 RESID 391 (E): N 119.807 119.807 119.479 0.328 RESID 391 (E): HA 4.048 4.048 4.137 -0.089 RESID 391 (E): C 179.549 179.549 178.919 0.630 RESID 391 (E): CA 59.943 59.943 58.978 0.965 RESID 391 (E): CB 29.119 29.119 29.317 -0.198 RESID 391 (E): H 8.318 8.318 8.644 -0.326 RESID 392 (E): N 121.747 121.747 119.585 2.162 RESID 392 (E): HA 4.151 4.151 4.135 0.016 RESID 392 (E): C 180.544 180.544 179.194 1.350 RESID 392 (E): CA 58.307 58.307 58.436 -0.129 RESID 392 (E): CB 30.933 30.933 29.275 1.658 RESID 392 (E): H 8.709 8.709 7.780 0.929 RESID 393 (L): N 123.523 123.523 120.422 3.101 RESID 393 (L): HA 3.923 3.923 4.088 -0.165 RESID 393 (L): C 178.151 178.151 179.408 -1.257 RESID 393 (L): CA 58.642 58.642 57.834 0.808 RESID 393 (L): CB 42.304 42.304 41.608 0.696 RESID 393 (L): H 8.930 8.930 7.925 1.006 RESID 394 (V): N 118.071 118.071 118.070 0.001 RESID 394 (V): HA 3.527 3.527 3.598 -0.071 RESID 394 (V): C 177.701 177.701 178.212 -0.511 RESID 394 (V): CA 66.494 66.494 66.814 -0.320 RESID 394 (V): CB 32.103 32.103 31.235 0.868 RESID 394 (V): H 7.304 7.304 7.646 -0.342 RESID 395 (S): N 112.686 112.686 114.960 -2.274 RESID 395 (S): HA 4.238 4.238 4.238 0.000 RESID 395 (S): C 177.618 177.618 176.561 1.057 RESID 395 (S): CA 61.410 61.410 61.847 -0.437 RESID 395 (S): CB 63.002 63.002 62.936 0.066 RESID 395 (S): H 7.906 7.906 7.426 0.479 RESID 396 (T): N 118.003 118.003 115.143 2.860 RESID 396 (T): HA 3.767 3.767 3.984 -0.217 RESID 396 (T): C 175.404 175.404 176.543 -1.139 RESID 396 (T): CA 67.763 67.763 65.498 2.265 RESID 396 (T): CB 68.498 68.498 68.727 -0.229 RESID 396 (T): H 8.511 8.511 8.044 0.467 RESID 397 (A): N 123.373 123.373 124.239 -0.866 RESID 397 (A): HA 3.857 3.857 3.958 -0.101 RESID 397 (A): C 180.173 180.173 178.794 1.379 RESID 397 (A): CA 56.079 56.079 55.006 1.073 RESID 397 (A): CB 17.767 17.767 18.331 -0.564 RESID 397 (A): H 8.268 8.268 8.426 -0.158 RESID 398 (D): N 118.963 118.963 117.183 1.780 RESID 398 (D): HA 4.382 4.382 4.361 0.021 RESID 398 (D): C 179.471 179.471 178.439 1.032 RESID 398 (D): CA 57.692 57.692 57.550 0.142 RESID 398 (D): CB 40.015 40.015 40.957 -0.942 RESID 398 (D): H 8.585 8.585 8.099 0.486 RESID 399 (K): N 120.591 120.591 118.855 1.736 RESID 399 (K): HA 4.050 4.050 4.131 -0.081 RESID 399 (K): C 180.082 180.082 178.969 1.113 RESID 399 (K): CA 60.001 60.001 58.403 1.598 RESID 399 (K): CB 34.080 34.080 32.268 1.812 RESID 399 (K): H 8.003 8.003 7.272 0.731 RESID 400 (I): N 120.602 120.602 119.426 1.176 RESID 400 (I): HA 3.687 3.687 3.873 -0.186 RESID 400 (I): C 177.770 177.770 178.232 -0.462 RESID 400 (I): CA 64.860 64.860 64.988 -0.128 RESID 400 (I): CB 38.253 38.253 37.855 0.398 RESID 400 (I): H 7.877 7.877 8.003 -0.126 RESID 401 (K): N 120.036 120.036 117.468 2.568 RESID 401 (K): HA 4.032 4.032 4.038 -0.006 RESID 401 (K): C 178.423 178.423 178.349 0.074 RESID 401 (K): CA 58.735 58.735 59.003 -0.268 RESID 401 (K): CB 32.325 32.325 31.980 0.345 RESID 401 (K): H 8.260 8.260 8.312 -0.052 RESID 402 (A): N 118.655 118.655 121.335 -2.680 RESID 402 (A): HA 4.205 4.205 4.304 -0.099 RESID 402 (A): C 177.949 177.949 177.746 0.203 RESID 402 (A): CA 53.673 53.673 53.031 0.642 RESID 402 (A): CB 19.018 19.018 19.350 -0.332 RESID 402 (A): H 7.564 7.564 7.601 -0.037 RESID 403 (N): N 113.964 113.964 117.076 -3.112 RESID 403 (N): HA 4.841 4.841 4.800 0.041 RESID 403 (N): C 174.866 174.866 175.152 -0.286 RESID 403 (N): CA 52.485 52.485 52.883 -0.398 RESID 403 (N): CB 37.659 37.659 39.560 -1.901 RESID 403 (N): H 7.397 7.397 7.608 -0.211 RESID 404 (A): N 131.057 131.057 128.350 2.707 RESID 404 (A): HA 4.160 4.160 4.310 -0.150 RESID 404 (A): C 180.575 180.575 178.730 1.845 RESID 404 (A): CA 56.271 56.271 54.595 1.676 RESID 404 (A): CB 18.357 18.357 18.959 -0.602 RESID 404 (A): H 9.143 9.143 8.686 0.457 RESID 405 (A): N 117.862 117.862 119.952 -2.090 RESID 405 (A): HA 4.362 4.362 4.204 0.158 RESID 405 (A): C 179.218 179.218 178.192 1.026 RESID 405 (A): CA 53.931 53.931 53.736 0.195 RESID 405 (A): CB 18.226 18.226 18.847 -0.621 RESID 405 (A): H 8.315 8.315 7.979 0.336 RESID 406 (G): N 106.895 106.895 104.734 2.161 RESID 406 (G): C 175.175 175.175 174.480 0.695 RESID 406 (G): CA 45.363 45.363 43.935 1.428 RESID 406 (G): H 7.908 7.908 7.536 0.372 RESID 407 (A): N 120.775 120.775 124.427 -3.652 RESID 407 (A): HA 3.971 3.971 4.001 -0.030 RESID 407 (A): C 177.879 177.879 178.596 -0.717 RESID 407 (A): CA 56.076 56.076 55.631 0.445 RESID 407 (A): CB 19.120 19.120 18.919 0.201 RESID 407 (A): H 7.574 7.574 7.929 -0.355 RESID 408 (K): N 117.628 117.628 118.046 -0.418 RESID 408 (K): HA 3.352 3.352 3.848 -0.496 RESID 408 (K): C 178.064 178.064 177.780 0.284 RESID 408 (K): CA 61.404 61.404 59.501 1.903 RESID 408 (K): CB 31.311 31.311 31.531 -0.220 RESID 408 (K): H 8.755 8.755 8.115 0.640 RESID 409 (E): N 116.005 116.005 118.086 -2.081 RESID 409 (E): HA 3.994 3.994 4.075 -0.081 RESID 409 (E): C 179.508 179.508 178.200 1.308 RESID 409 (E): CA 59.300 59.300 58.813 0.487 RESID 409 (E): CB 28.978 28.978 28.218 0.760 RESID 409 (E): H 7.708 7.708 8.248 -0.540 RESID 410 (V): N 120.216 120.216 119.505 0.711 RESID 410 (V): HA 3.786 3.786 3.800 -0.014 RESID 410 (V): C 179.087 179.087 177.489 1.598 RESID 410 (V): CA 66.066 66.066 66.061 0.005 RESID 410 (V): CB 32.060 32.060 31.848 0.212 RESID 410 (V): H 7.494 7.494 7.489 0.005 RESID 411 (L): N 121.293 121.293 120.844 0.449 RESID 411 (L): HA 3.871 3.871 3.940 -0.069 RESID 411 (L): C 178.844 178.844 179.478 -0.634 RESID 411 (L): CA 58.100 58.100 57.386 0.713 RESID 411 (L): CB 42.047 42.047 40.815 1.232 RESID 411 (L): H 8.371 8.371 7.893 0.478 RESID 412 (K): N 119.536 119.536 118.600 0.936 RESID 412 (K): HA 4.206 4.206 4.285 -0.079 RESID 412 (K): C 179.347 179.347 179.127 0.220 RESID 412 (K): CA 60.924 60.924 59.683 1.241 RESID 412 (K): CB 32.216 32.216 32.147 0.069 RESID 412 (K): H 8.818 8.818 8.636 0.182 RESID 413 (E): N 120.780 120.780 119.365 1.415 RESID 413 (E): HA 4.127 4.127 4.226 -0.099 RESID 413 (E): C 179.469 179.469 179.113 0.356 RESID 413 (E): CA 59.720 59.720 58.762 0.958 RESID 413 (E): CB 29.021 29.021 29.229 -0.208 RESID 413 (E): H 7.882 7.882 7.807 0.075 RESID 414 (S): N 116.823 116.823 117.188 -0.365 RESID 414 (S): HA 3.765 3.765 4.066 -0.301 RESID 414 (S): C 176.091 176.091 176.394 -0.303 RESID 414 (S): CA 63.550 63.550 61.910 1.640 RESID 414 (S): CB 63.718 63.718 62.484 1.234 RESID 414 (S): H 8.296 8.296 8.037 0.259 RESID 415 (A): N 123.230 123.230 125.521 -2.291 RESID 415 (A): HA 3.831 3.831 3.898 -0.067 RESID 415 (A): C 177.963 177.963 179.499 -1.536 RESID 415 (A): CA 55.415 55.415 55.264 0.151 RESID 415 (A): CB 19.432 19.432 18.407 1.025 RESID 415 (A): H 8.805 8.805 8.173 0.632 RESID 416 (K): N 117.753 117.753 117.610 0.143 RESID 416 (K): HA 3.972 3.972 4.072 -0.100 RESID 416 (K): C 178.198 178.198 179.458 -1.260 RESID 416 (K): CA 59.817 59.817 59.000 0.817 RESID 416 (K): CB 32.247 32.247 31.906 0.341 RESID 416 (K): H 8.085 8.085 7.826 0.259 RESID 417 (T): N 114.597 114.597 117.123 -2.526 RESID 417 (T): HA 4.075 4.075 4.122 -0.047 RESID 417 (T): C 177.541 177.541 176.500 1.041 RESID 417 (T): CA 66.473 66.473 66.530 -0.057 RESID 417 (T): CB 69.070 69.070 68.483 0.587 RESID 417 (T): H 7.923 7.923 7.698 0.225 RESID 418 (I): N 124.160 124.160 122.424 1.736 RESID 418 (I): HA 3.662 3.662 3.613 0.049 RESID 418 (I): C 178.114 178.114 177.522 0.592 RESID 418 (I): CA 65.626 65.626 65.963 -0.337 RESID 418 (I): CB 38.297 38.297 37.523 0.774 RESID 418 (I): H 7.984 7.984 8.555 -0.571 RESID 419 (V): N 121.566 121.566 119.840 1.726 RESID 419 (V): HA 4.156 4.156 4.028 0.128 RESID 419 (V): C 181.424 181.424 178.643 2.781 RESID 419 (V): CA 65.808 65.808 65.448 0.360 RESID 419 (V): CB 31.892 31.892 31.181 0.711 RESID 419 (V): H 8.551 8.551 8.011 0.540 RESID 420 (D): N 123.788 123.788 120.157 3.631 RESID 420 (D): HA 4.477 4.477 4.452 0.025 RESID 420 (D): C 178.220 178.220 178.435 -0.215 RESID 420 (D): CA 57.548 57.548 56.670 0.878 RESID 420 (D): CB 39.850 39.850 41.128 -1.278 RESID 420 (D): H 9.354 9.354 7.845 1.509 RESID 421 (S): N 111.960 111.960 112.726 -0.766 RESID 421 (S): HA 4.526 4.526 4.497 0.029 RESID 421 (S): C 175.345 175.345 174.812 0.533 RESID 421 (S): CA 59.433 59.433 58.930 0.503 RESID 421 (S): CB 64.264 64.264 63.949 0.315 RESID 421 (S): H 7.862 7.862 8.218 -0.356 RESID 422 (G): N 110.240 110.240 109.062 1.178 RESID 422 (G): C 175.158 175.158 175.472 -0.314 RESID 422 (G): CA 45.606 45.606 46.202 -0.596 RESID 422 (G): H 8.063 8.063 7.281 0.782 RESID 423 (K): N 120.213 120.213 118.657 1.556 RESID 423 (K): HA 4.083 4.083 4.200 -0.117 RESID 423 (K): C 176.681 176.681 177.050 -0.369 RESID 423 (K): CA 59.417 59.417 57.478 1.939 RESID 423 (K): CB 33.453 33.453 33.138 0.315 RESID 423 (K): H 7.992 7.992 8.417 -0.425 RESID 424 (L): N 114.357 114.357 119.547 -5.190 RESID 424 (L): HA 4.848 4.848 4.827 0.021 RESID 424 (L): C 174.161 174.161 174.118 0.043 RESID 424 (L): CA 52.225 52.225 51.812 0.413 RESID 424 (L): CB 46.075 46.075 44.078 1.997 RESID 424 (L): H 6.865 6.865 7.259 -0.394 RESID 425 (P): HA 4.650 4.650 4.685 -0.035 RESID 425 (P): C 177.559 177.559 178.161 -0.602 RESID 425 (P): CA 61.643 61.643 62.566 -0.923 RESID 425 (P): CB 32.422 32.422 32.288 0.134 RESID 426 (S): N 117.043 117.043 118.878 -1.835 RESID 426 (S): HA 3.824 3.824 4.107 -0.283 RESID 426 (S): C 177.202 177.202 176.364 0.838 RESID 426 (S): CA 61.708 61.708 61.513 0.195 RESID 426 (S): CB 62.706 62.706 62.344 0.362 RESID 426 (S): H 8.999 8.999 8.706 0.293 RESID 427 (S): N 114.761 114.761 118.625 -3.864 RESID 427 (S): HA 4.112 4.112 4.319 -0.207 RESID 427 (S): C 176.526 176.526 176.143 0.383 RESID 427 (S): CA 60.650 60.650 61.373 -0.723 RESID 427 (S): CB 62.213 62.213 62.844 -0.631 RESID 427 (S): H 8.115 8.115 8.456 -0.341 RESID 428 (L): N 120.408 120.408 119.119 1.289 RESID 428 (L): HA 4.435 4.435 4.282 0.153 RESID 428 (L): C 176.698 176.698 176.074 0.624 RESID 428 (L): CA 55.847 55.847 55.755 0.092 RESID 428 (L): CB 42.586 42.586 41.923 0.662 RESID 428 (L): H 7.320 7.320 7.661 -0.341 RESID 429 (L): N 117.860 117.860 115.974 1.886 RESID 429 (L): HA 4.995 4.995 4.652 0.343 RESID 429 (L): C 178.320 178.320 177.279 1.041 RESID 429 (L): CA 52.672 52.672 54.139 -1.467 RESID 429 (L): CB 43.039 43.039 41.774 1.265 RESID 429 (L): H 7.325 7.325 7.927 -0.602 RESID 430 (S): N 112.664 112.664 116.240 -3.576 RESID 430 (S): HA 4.259 4.259 4.162 0.097 RESID 430 (S): C 175.288 175.288 175.313 -0.025 RESID 430 (S): CA 61.247 61.247 61.575 -0.328 RESID 430 (S): CB 64.058 64.058 63.115 0.943 RESID 430 (S): H 6.990 6.990 7.841 -0.851 RESID 431 (Y): N 125.624 125.624 121.361 4.263 RESID 431 (Y): HA 4.060 4.060 4.190 -0.130 RESID 431 (Y): C 176.064 176.064 176.062 0.002 RESID 431 (Y): CA 61.449 61.449 60.432 1.017 RESID 431 (Y): CB 38.282 38.282 38.546 -0.264 RESID 431 (Y): H 10.433 10.433 7.860 2.573 RESID 432 (F): N 113.203 113.203 114.177 -0.974 RESID 432 (F): HA 4.314 4.314 4.577 -0.263 RESID 432 (F): C 173.901 173.901 176.022 -2.121 RESID 432 (F): CA 59.810 59.810 59.500 0.310 RESID 432 (F): CB 43.249 43.249 40.241 3.008 RESID 432 (F): H 7.955 7.955 7.885 0.070 N HA C CA CB H RESID 348 (K): -1.808 0.134 0.854 0.204 0.618 -0.340 RESID 349 (A): -0.247 -0.038 0.270 -0.044 0.386 -0.141 RESID 350 (A): -0.247 0.056 -0.863 -0.365 0.276 -0.312 RESID 351 (K): 0.338 0.284 0.177 0.326 0.268 -0.410 RESID 352 (K): -0.990 -0.003 0.917 0.438 0.189 -0.010 RESID 353 (K): 0.929 0.067 0.167 0.160 0.001 -0.112 RESID 354 (N): 1.960 0.112 -0.316 0.445 -0.101 0.057 RESID 355 (K): -1.563 -0.067 -0.699 1.506 0.747 0.095 RESID 356 (R): -0.413 -0.037 -0.249 0.148 0.047 0.051 RESID 357 (A): -1.789 0.039 1.647 0.144 -0.460 0.195 RESID 358 (I): -1.544 -0.142 0.924 1.034 0.648 -0.302 RESID 359 (R): -0.381 -0.042 0.832 0.567 0.937 0.963 RESID 360 (N): -2.389 0.112 -0.891 -1.491 0.748 -0.314 RESID 361 (S): -1.325 -0.147 0.293 0.319 0.759 0.001 RESID 362 (A): 1.959 0.037 0.910 0.852 0.249 -0.790 RESID 363 (K): 5.162 -1.043 1.298 1.187 -0.860 0.902 RESID 364 (E): 1.130 -0.222 -1.424 0.248 -0.547 -0.083 RESID 365 (A): -0.198 0.181 1.980 -0.190 -0.822 -0.792 RESID 366 (D): 5.284 0.156 0.624 1.365 -1.648 0.968 RESID 367 (Y): -9.943 -1.513 -1.646 2.800 -3.876 -0.404 RESID 368 (F): -4.264 0.433 0.819 -1.954 0.513 -0.392 RESID 369 (G): 0.359 ----- -0.174 0.724 ----- -1.077 RESID 370 (D): 1.747 0.404 0.204 -0.558 -0.210 0.260 RESID 371 (A): -1.829 -0.030 0.803 1.330 -0.822 -0.132 RESID 372 (D): 0.285 -0.059 -0.044 -0.246 -1.246 0.442 RESID 373 (K): 1.897 0.224 -0.432 -0.114 -0.017 0.292 RESID 374 (A): -0.092 -0.437 -1.289 1.337 0.007 -0.377 RESID 375 (T): -3.610 0.045 1.216 -1.045 -0.076 -0.104 RESID 376 (T): 0.344 0.002 -1.223 -0.331 0.852 -0.517 RESID 377 (I): 0.576 -0.316 0.460 1.458 0.759 -0.345 RESID 378 (D): -2.201 0.396 1.677 -0.037 -1.255 0.632 RESID 379 (E): 2.516 0.111 0.555 0.470 -0.279 0.321 RESID 380 (Q): 1.471 0.005 -0.656 1.324 0.910 -0.069 RESID 381 (V): 2.265 -0.139 -0.097 1.523 0.769 0.806 RESID 382 (G): -1.525 ----- -1.542 0.462 ----- 0.554 RESID 383 (L): -2.246 0.203 1.011 0.229 0.369 -0.901 RESID 384 (I): -0.042 -0.247 -0.344 0.599 0.268 0.257 RESID 385 (V): 0.886 -0.101 1.104 1.218 -0.127 0.536 RESID 386 (D): 0.125 0.044 -1.085 0.046 -1.414 0.022 RESID 387 (S): -0.396 0.211 -2.006 -0.141 0.700 -0.111 RESID 388 (L): -1.767 0.171 1.655 -0.263 -0.548 -0.408 RESID 389 (N): 5.477 -0.045 -0.836 0.502 -2.767 1.487 RESID 390 (D): -2.441 0.068 1.330 1.343 -0.097 -0.224 RESID 391 (E): 0.328 -0.089 0.630 0.965 -0.198 -0.326 RESID 392 (E): 2.162 0.016 1.350 -0.129 1.658 0.929 RESID 393 (L): 3.101 -0.165 -1.257 0.808 0.696 1.006 RESID 394 (V): 0.001 -0.071 -0.511 -0.320 0.868 -0.342 RESID 395 (S): -2.274 0.000 1.057 -0.437 0.066 0.479 RESID 396 (T): 2.860 -0.217 -1.139 2.265 -0.229 0.467 RESID 397 (A): -0.866 -0.101 1.379 1.073 -0.564 -0.158 RESID 398 (D): 1.780 0.021 1.032 0.142 -0.942 0.486 RESID 399 (K): 1.736 -0.081 1.113 1.598 1.812 0.731 RESID 400 (I): 1.176 -0.186 -0.462 -0.128 0.398 -0.126 RESID 401 (K): 2.568 -0.006 0.074 -0.268 0.345 -0.052 RESID 402 (A): -2.680 -0.099 0.203 0.642 -0.332 -0.037 RESID 403 (N): -3.112 0.041 -0.286 -0.398 -1.901 -0.211 RESID 404 (A): 2.707 -0.150 1.845 1.676 -0.602 0.457 RESID 405 (A): -2.090 0.158 1.026 0.195 -0.621 0.336 RESID 406 (G): 2.161 ----- 0.695 1.428 ----- 0.372 RESID 407 (A): -3.652 -0.030 -0.717 0.445 0.201 -0.355 RESID 408 (K): -0.418 -0.496 0.284 1.903 -0.220 0.640 RESID 409 (E): -2.081 -0.081 1.308 0.487 0.760 -0.540 RESID 410 (V): 0.711 -0.014 1.598 0.005 0.212 0.005 RESID 411 (L): 0.449 -0.069 -0.634 0.713 1.232 0.478 RESID 412 (K): 0.936 -0.079 0.220 1.241 0.069 0.182 RESID 413 (E): 1.415 -0.099 0.356 0.958 -0.208 0.075 RESID 414 (S): -0.365 -0.301 -0.303 1.640 1.234 0.259 RESID 415 (A): -2.291 -0.067 -1.536 0.151 1.025 0.632 RESID 416 (K): 0.143 -0.100 -1.260 0.817 0.341 0.259 RESID 417 (T): -2.526 -0.047 1.041 -0.057 0.587 0.225 RESID 418 (I): 1.736 0.049 0.592 -0.337 0.774 -0.571 RESID 419 (V): 1.726 0.128 2.781 0.360 0.711 0.540 RESID 420 (D): 3.631 0.025 -0.215 0.878 -1.278 1.509 RESID 421 (S): -0.766 0.029 0.533 0.503 0.315 -0.356 RESID 422 (G): 1.178 ----- -0.314 -0.596 ----- 0.782 RESID 423 (K): 1.556 -0.117 -0.369 1.939 0.315 -0.425 RESID 424 (L): -5.190 0.021 0.043 0.413 1.997 -0.394 RESID 425 (P): ----- -0.035 -0.602 -0.923 0.134 ----- RESID 426 (S): -1.835 -0.283 0.838 0.195 0.362 0.293 RESID 427 (S): -3.864 -0.207 0.383 -0.723 -0.631 -0.341 RESID 428 (L): 1.289 0.153 0.624 0.092 0.662 -0.341 RESID 429 (L): 1.886 0.343 1.041 -1.467 1.265 -0.602 RESID 430 (S): -3.576 0.097 -0.025 -0.328 0.943 -0.851 RESID 431 (Y): 4.263 -0.130 0.002 1.017 -0.264 2.573 RESID 432 (F): -0.974 -0.263 -2.121 0.310 3.008 0.070 DATA CS_STAT_INFO N RMS: 2.443 ppm Count: 85 Average Difference: 0.077 +/- 2.456 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 82 Average Difference: 0.048 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 86 Average Difference: -0.189 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 0.953 ppm Count: 86 Average Difference: -0.439 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 82 Average Difference: -0.083 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 85 Average Difference: -0.093 +/- 0.586 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 116.806 -0.065 RESID 347 (S): HA 4.355 4.355 4.756 -0.401 RESID 347 (S): C 176.272 176.272 175.723 0.549 RESID 347 (S): CA 59.651 59.651 57.450 2.201 RESID 347 (S): CB 63.231 63.231 64.403 -1.172 RESID 347 (S): H 8.311 8.311 8.256 0.055 RESID 348 (K): N 124.398 124.398 122.777 1.621 RESID 348 (K): HA 4.142 4.142 4.133 0.009 RESID 348 (K): C 178.743 178.743 178.077 0.666 RESID 348 (K): CA 59.304 59.304 58.772 0.532 RESID 348 (K): CB 32.301 32.301 32.097 0.204 RESID 348 (K): H 8.611 8.611 8.717 -0.106 RESID 349 (A): N 122.494 122.494 122.591 -0.097 RESID 349 (A): HA 4.137 4.137 4.282 -0.145 RESID 349 (A): C 179.869 179.869 179.541 0.328 RESID 349 (A): CA 54.811 54.811 54.228 0.583 RESID 349 (A): CB 18.284 18.284 17.967 0.317 RESID 349 (A): H 8.245 8.245 8.290 -0.045 RESID 350 (A): N 121.576 121.576 121.614 -0.038 RESID 350 (A): HA 4.136 4.136 4.000 0.136 RESID 350 (A): C 178.743 178.743 179.512 -0.769 RESID 350 (A): CA 54.632 54.632 54.491 0.141 RESID 350 (A): CB 18.299 18.299 18.055 0.244 RESID 350 (A): H 8.014 8.014 8.437 -0.423 RESID 351 (K): N 119.618 119.618 118.712 0.906 RESID 351 (K): HA 4.196 4.196 3.875 0.321 RESID 351 (K): C 178.485 178.485 178.978 -0.493 RESID 351 (K): CA 60.014 60.014 60.064 -0.050 RESID 351 (K): CB 32.511 32.511 32.081 0.430 RESID 351 (K): H 7.831 7.831 7.814 0.017 RESID 352 (K): N 118.080 118.080 118.281 -0.201 RESID 352 (K): HA 3.958 3.958 4.018 -0.060 RESID 352 (K): C 179.564 179.564 178.818 0.746 RESID 352 (K): CA 60.092 60.092 59.515 0.577 RESID 352 (K): CB 32.550 32.550 32.135 0.415 RESID 352 (K): H 7.905 7.905 7.780 0.125 RESID 353 (K): N 119.878 119.878 119.793 0.085 RESID 353 (K): HA 4.023 4.023 3.953 0.070 RESID 353 (K): C 179.270 179.270 179.057 0.213 RESID 353 (K): CA 59.806 59.806 59.468 0.338 RESID 353 (K): CB 32.324 32.324 32.403 -0.079 RESID 353 (K): H 7.934 7.934 7.663 0.271 RESID 354 (N): N 119.780 119.780 117.621 2.159 RESID 354 (N): HA 4.557 4.557 4.491 0.066 RESID 354 (N): C 177.395 177.395 177.456 -0.061 RESID 354 (N): CA 56.167 56.167 55.723 0.444 RESID 354 (N): CB 37.928 37.928 38.129 -0.201 RESID 354 (N): H 8.524 8.524 8.454 0.070 RESID 355 (K): N 118.850 118.850 121.394 -2.544 RESID 355 (K): HA 3.820 3.820 3.884 -0.064 RESID 355 (K): C 178.266 178.266 178.736 -0.470 RESID 355 (K): CA 61.698 61.698 59.679 2.019 RESID 355 (K): CB 33.000 33.000 32.510 0.490 RESID 355 (K): H 8.599 8.599 8.152 0.447 RESID 356 (R): N 118.226 118.226 117.176 1.050 RESID 356 (R): HA 3.940 3.940 4.186 -0.246 RESID 356 (R): C 177.676 177.676 178.336 -0.660 RESID 356 (R): CA 59.316 59.316 58.659 0.657 RESID 356 (R): CB 30.266 30.266 29.867 0.399 RESID 356 (R): H 7.809 7.809 7.735 0.074 RESID 357 (A): N 120.780 120.780 123.328 -2.548 RESID 357 (A): HA 4.104 4.104 4.107 -0.003 RESID 357 (A): C 181.157 181.157 179.710 1.447 RESID 357 (A): CA 55.118 55.118 54.798 0.320 RESID 357 (A): CB 18.064 18.064 18.163 -0.100 RESID 357 (A): H 8.155 8.155 7.829 0.326 RESID 358 (I): N 116.468 116.468 117.304 -0.836 RESID 358 (I): HA 3.590 3.590 3.698 -0.108 RESID 358 (I): C 179.458 179.458 177.898 1.560 RESID 358 (I): CA 65.775 65.775 63.288 2.487 RESID 358 (I): CB 38.592 38.592 36.591 2.001 RESID 358 (I): H 7.929 7.929 7.885 0.044 RESID 359 (R): N 119.937 119.937 119.419 0.518 RESID 359 (R): HA 3.998 3.998 4.015 -0.017 RESID 359 (R): C 179.124 179.124 179.103 0.021 RESID 359 (R): CA 60.029 60.029 59.416 0.613 RESID 359 (R): CB 30.576 30.576 29.787 0.789 RESID 359 (R): H 8.672 8.672 7.696 0.976 RESID 360 (N): N 116.359 116.359 117.974 -1.615 RESID 360 (N): HA 4.575 4.575 4.457 0.118 RESID 360 (N): C 175.723 175.723 176.448 -0.725 RESID 360 (N): CA 54.215 54.215 56.291 -2.076 RESID 360 (N): CB 38.575 38.575 38.364 0.211 RESID 360 (N): H 8.454 8.454 7.866 0.588 RESID 361 (S): N 115.734 115.734 116.002 -0.268 RESID 361 (S): HA 3.995 3.995 4.222 -0.227 RESID 361 (S): C 176.129 176.129 175.951 0.178 RESID 361 (S): CA 62.349 62.349 61.739 0.610 RESID 361 (S): CB 63.664 63.664 63.006 0.658 RESID 361 (S): H 7.617 7.617 7.759 -0.142 RESID 362 (A): N 124.421 124.421 123.687 0.734 RESID 362 (A): HA 3.770 3.770 3.824 -0.054 RESID 362 (A): C 178.482 178.482 178.085 0.397 RESID 362 (A): CA 54.821 54.821 54.023 0.798 RESID 362 (A): CB 18.347 18.347 17.912 0.435 RESID 362 (A): H 6.868 6.868 7.715 -0.847 RESID 363 (K): N 122.319 122.319 117.743 4.576 RESID 363 (K): HA 2.913 2.913 4.165 -1.252 RESID 363 (K): C 180.669 180.669 180.022 0.647 RESID 363 (K): CA 59.567 59.567 59.218 0.349 RESID 363 (K): CB 31.563 31.563 32.283 -0.720 RESID 363 (K): H 8.317 8.317 7.387 0.930 RESID 364 (E): N 118.666 118.666 119.056 -0.390 RESID 364 (E): HA 4.015 4.015 4.159 -0.144 RESID 364 (E): C 176.609 176.609 178.065 -1.456 RESID 364 (E): CA 58.674 58.674 58.721 -0.047 RESID 364 (E): CB 29.058 29.058 29.525 -0.467 RESID 364 (E): H 7.935 7.935 7.939 -0.004 RESID 365 (A): N 121.145 121.145 119.379 1.766 RESID 365 (A): HA 4.663 4.663 4.544 0.119 RESID 365 (A): C 177.688 177.688 175.837 1.851 RESID 365 (A): CA 50.931 50.931 50.952 -0.021 RESID 365 (A): CB 18.566 18.566 20.149 -1.583 RESID 365 (A): H 7.049 7.049 7.944 -0.895 RESID 366 (D): N 121.103 121.103 116.864 4.239 RESID 366 (D): HA 4.338 4.338 4.254 0.084 RESID 366 (D): C 175.644 175.644 174.784 0.860 RESID 366 (D): CA 55.898 55.898 54.577 1.321 RESID 366 (D): CB 39.353 39.353 40.937 -1.584 RESID 366 (D): H 8.099 8.099 7.254 0.845 RESID 367 (Y): N 110.700 110.700 120.026 -9.326 RESID 367 (Y): HA 2.485 2.485 3.982 -1.497 RESID 367 (Y): C 174.307 174.307 175.271 -0.964 RESID 367 (Y): CA 61.064 61.064 57.778 3.286 RESID 367 (Y): CB 34.242 34.242 37.970 -3.728 RESID 367 (Y): H 8.364 8.364 8.732 -0.368 RESID 368 (F): N 111.305 111.305 114.604 -3.299 RESID 368 (F): HA 4.666 4.666 4.219 0.447 RESID 368 (F): C 177.162 177.162 176.147 1.015 RESID 368 (F): CA 56.561 56.561 58.710 -2.149 RESID 368 (F): CB 36.514 36.514 35.977 0.537 RESID 368 (F): H 7.666 7.666 7.334 0.332 RESID 369 (G): N 106.300 106.300 105.345 0.955 RESID 369 (G): C 174.446 174.446 174.130 0.316 RESID 369 (G): CA 45.780 45.780 45.117 0.663 RESID 369 (G): H 7.671 7.671 8.658 -0.987 RESID 370 (D): N 122.876 122.876 120.731 2.145 RESID 370 (D): HA 5.323 5.323 4.914 0.409 RESID 370 (D): C 176.360 176.360 176.180 0.180 RESID 370 (D): CA 53.322 53.322 53.902 -0.580 RESID 370 (D): CB 41.391 41.391 41.657 -0.267 RESID 370 (D): H 8.331 8.331 7.919 0.412 RESID 371 (A): N 121.771 121.771 123.352 -1.581 RESID 371 (A): HA 3.600 3.600 3.841 -0.241 RESID 371 (A): C 179.111 179.111 178.784 0.327 RESID 371 (A): CA 56.038 56.038 54.574 1.464 RESID 371 (A): CB 17.942 17.942 18.442 -0.500 RESID 371 (A): H 8.282 8.282 8.350 -0.068 RESID 372 (D): N 116.273 116.273 117.501 -1.228 RESID 372 (D): HA 4.359 4.359 4.436 -0.077 RESID 372 (D): C 177.019 177.019 177.188 -0.169 RESID 372 (D): CA 55.832 55.832 56.424 -0.592 RESID 372 (D): CB 39.190 39.190 40.646 -1.456 RESID 372 (D): H 9.068 9.068 8.612 0.456 RESID 373 (K): N 120.180 120.180 117.466 2.714 RESID 373 (K): HA 4.723 4.723 4.633 0.090 RESID 373 (K): C 175.542 175.542 176.005 -0.463 RESID 373 (K): CA 54.787 54.787 54.601 0.186 RESID 373 (K): CB 32.179 32.179 31.057 1.122 RESID 373 (K): H 8.050 8.050 7.658 0.392 RESID 374 (A): N 122.498 122.498 124.023 -1.525 RESID 374 (A): HA 3.068 3.068 4.122 -1.054 RESID 374 (A): C 177.781 177.781 178.931 -1.150 RESID 374 (A): CA 56.962 56.962 56.163 0.799 RESID 374 (A): CB 17.855 17.855 18.159 -0.304 RESID 374 (A): H 7.045 7.045 7.401 -0.356 RESID 375 (T): N 108.573 108.573 112.856 -4.283 RESID 375 (T): HA 4.044 4.044 4.030 0.014 RESID 375 (T): C 177.647 177.647 176.621 1.026 RESID 375 (T): CA 66.201 66.201 67.716 -1.514 RESID 375 (T): CB 68.334 68.334 68.079 0.255 RESID 375 (T): H 8.285 8.285 8.358 -0.073 RESID 376 (T): N 120.018 120.018 119.630 0.388 RESID 376 (T): HA 4.147 4.147 4.067 0.080 RESID 376 (T): C 175.499 175.499 176.515 -1.016 RESID 376 (T): CA 66.145 66.145 66.824 -0.679 RESID 376 (T): CB 69.382 69.382 68.391 0.991 RESID 376 (T): H 7.359 7.359 7.406 -0.047 RESID 377 (I): N 122.319 122.319 122.687 -0.368 RESID 377 (I): HA 3.168 3.168 3.543 -0.375 RESID 377 (I): C 177.879 177.879 177.515 0.364 RESID 377 (I): CA 67.070 67.070 65.883 1.187 RESID 377 (I): CB 38.257 38.257 37.506 0.751 RESID 377 (I): H 8.346 8.346 8.516 -0.170 RESID 378 (D): N 117.696 117.696 120.030 -2.334 RESID 378 (D): HA 4.739 4.739 4.360 0.379 RESID 378 (D): C 180.094 180.094 179.215 0.879 RESID 378 (D): CA 58.044 58.044 58.194 -0.150 RESID 378 (D): CB 39.648 39.648 40.436 -0.788 RESID 378 (D): H 8.991 8.991 8.540 0.451 RESID 379 (E): N 121.956 121.956 120.397 1.559 RESID 379 (E): HA 4.174 4.174 4.016 0.158 RESID 379 (E): C 179.679 179.679 179.227 0.452 RESID 379 (E): CA 59.572 59.572 59.436 0.136 RESID 379 (E): CB 29.324 29.324 29.585 -0.261 RESID 379 (E): H 7.946 7.946 8.257 -0.311 RESID 380 (Q): N 120.733 120.733 119.384 1.349 RESID 380 (Q): HA 4.171 4.171 4.127 0.044 RESID 380 (Q): C 178.288 178.288 178.774 -0.486 RESID 380 (Q): CA 59.994 59.994 59.060 0.934 RESID 380 (Q): CB 29.566 29.566 29.271 0.295 RESID 380 (Q): H 8.357 8.357 8.141 0.216 RESID 381 (V): N 120.353 120.353 119.642 0.711 RESID 381 (V): HA 3.536 3.536 3.497 0.039 RESID 381 (V): C 178.220 178.220 178.259 -0.039 RESID 381 (V): CA 67.557 67.557 66.603 0.954 RESID 381 (V): CB 31.349 31.349 30.715 0.634 RESID 381 (V): H 9.484 9.484 8.680 0.804 RESID 382 (G): N 106.926 106.926 107.680 -0.754 RESID 382 (G): C 174.843 174.843 176.314 -1.471 RESID 382 (G): CA 47.694 47.694 47.230 0.464 RESID 382 (G): H 8.169 8.169 8.342 -0.173 RESID 383 (L): N 120.610 120.610 122.675 -2.065 RESID 383 (L): HA 4.151 4.151 3.998 0.153 RESID 383 (L): C 180.087 180.087 178.955 1.132 RESID 383 (L): CA 57.974 57.974 57.586 0.388 RESID 383 (L): CB 42.125 42.125 41.722 0.403 RESID 383 (L): H 7.568 7.568 7.841 -0.273 RESID 384 (I): N 120.213 120.213 119.620 0.593 RESID 384 (I): HA 3.416 3.416 3.567 -0.151 RESID 384 (I): C 178.310 178.310 178.091 0.219 RESID 384 (I): CA 66.069 66.069 65.652 0.417 RESID 384 (I): CB 38.233 38.233 37.732 0.501 RESID 384 (I): H 8.057 8.057 8.035 0.022 RESID 385 (V): N 115.546 115.546 114.655 0.891 RESID 385 (V): HA 3.560 3.560 3.611 -0.051 RESID 385 (V): C 177.921 177.921 176.747 1.174 RESID 385 (V): CA 66.702 66.702 65.408 1.294 RESID 385 (V): CB 31.565 31.565 31.746 -0.181 RESID 385 (V): H 8.672 8.672 8.014 0.658 RESID 386 (D): N 117.831 117.831 118.640 -0.809 RESID 386 (D): HA 4.571 4.571 4.502 0.069 RESID 386 (D): C 177.238 177.238 177.717 -0.479 RESID 386 (D): CA 56.184 56.184 56.311 -0.127 RESID 386 (D): CB 40.632 40.632 41.473 -0.841 RESID 386 (D): H 7.988 7.988 8.096 -0.108 RESID 387 (S): N 114.761 114.761 114.220 0.541 RESID 387 (S): HA 4.577 4.577 4.463 0.114 RESID 387 (S): C 173.645 173.645 174.102 -0.457 RESID 387 (S): CA 59.694 59.694 60.334 -0.640 RESID 387 (S): CB 64.588 64.588 63.898 0.690 RESID 387 (S): H 7.755 7.755 7.684 0.071 RESID 388 (L): N 121.610 121.610 120.854 0.756 RESID 388 (L): HA 4.506 4.506 4.264 0.242 RESID 388 (L): C 177.071 177.071 174.894 2.177 RESID 388 (L): CA 54.490 54.490 54.178 0.312 RESID 388 (L): CB 42.414 42.414 42.964 -0.550 RESID 388 (L): H 7.083 7.083 7.290 -0.207 RESID 389 (N): N 122.154 122.154 115.589 6.565 RESID 389 (N): HA 4.748 4.748 4.879 -0.131 RESID 389 (N): C 175.144 175.144 175.565 -0.421 RESID 389 (N): CA 51.898 51.898 51.574 0.324 RESID 389 (N): CB 37.762 37.762 40.403 -2.641 RESID 389 (N): H 9.587 9.587 8.071 1.516 RESID 390 (D): N 116.882 116.882 119.144 -2.262 RESID 390 (D): HA 4.288 4.288 4.249 0.039 RESID 390 (D): C 178.601 178.601 177.653 0.948 RESID 390 (D): CA 58.992 58.992 57.578 1.415 RESID 390 (D): CB 40.168 40.168 40.408 -0.240 RESID 390 (D): H 8.504 8.504 8.862 -0.358 RESID 391 (E): N 119.807 119.807 119.088 0.719 RESID 391 (E): HA 4.048 4.048 4.117 -0.069 RESID 391 (E): C 179.549 179.549 179.118 0.431 RESID 391 (E): CA 59.943 59.943 59.051 0.892 RESID 391 (E): CB 29.119 29.119 29.434 -0.315 RESID 391 (E): H 8.318 8.318 8.657 -0.339 RESID 392 (E): N 121.747 121.747 119.674 2.073 RESID 392 (E): HA 4.151 4.151 4.182 -0.031 RESID 392 (E): C 180.544 180.544 178.979 1.565 RESID 392 (E): CA 58.307 58.307 58.178 0.129 RESID 392 (E): CB 30.933 30.933 29.218 1.715 RESID 392 (E): H 8.709 8.709 7.832 0.877 RESID 393 (L): N 123.523 123.523 121.329 2.194 RESID 393 (L): HA 3.923 3.923 4.080 -0.157 RESID 393 (L): C 178.151 178.151 179.497 -1.346 RESID 393 (L): CA 58.642 58.642 57.958 0.684 RESID 393 (L): CB 42.304 42.304 41.592 0.712 RESID 393 (L): H 8.930 8.930 8.304 0.626 RESID 394 (V): N 118.071 118.071 118.391 -0.320 RESID 394 (V): HA 3.527 3.527 3.652 -0.125 RESID 394 (V): C 177.701 177.701 177.483 0.218 RESID 394 (V): CA 66.494 66.494 65.319 1.176 RESID 394 (V): CB 32.103 32.103 30.881 1.222 RESID 394 (V): H 7.304 7.304 7.816 -0.512 RESID 395 (S): N 112.686 112.686 115.182 -2.496 RESID 395 (S): HA 4.238 4.238 4.165 0.073 RESID 395 (S): C 177.618 177.618 176.708 0.910 RESID 395 (S): CA 61.410 61.410 62.120 -0.710 RESID 395 (S): CB 63.002 63.002 62.868 0.134 RESID 395 (S): H 7.906 7.906 7.652 0.254 RESID 396 (T): N 118.003 118.003 115.038 2.965 RESID 396 (T): HA 3.767 3.767 3.992 -0.225 RESID 396 (T): C 175.404 175.404 176.462 -1.058 RESID 396 (T): CA 67.763 67.763 65.274 2.489 RESID 396 (T): CB 68.498 68.498 68.754 -0.257 RESID 396 (T): H 8.511 8.511 8.246 0.265 RESID 397 (A): N 123.373 123.373 124.648 -1.275 RESID 397 (A): HA 3.857 3.857 3.890 -0.033 RESID 397 (A): C 180.173 180.173 179.011 1.162 RESID 397 (A): CA 56.079 56.079 55.163 0.916 RESID 397 (A): CB 17.767 17.767 18.238 -0.471 RESID 397 (A): H 8.268 8.268 8.064 0.204 RESID 398 (D): N 118.963 118.963 118.072 0.891 RESID 398 (D): HA 4.382 4.382 4.310 0.072 RESID 398 (D): C 179.471 179.471 178.640 0.831 RESID 398 (D): CA 57.692 57.692 57.399 0.293 RESID 398 (D): CB 40.015 40.015 40.864 -0.849 RESID 398 (D): H 8.585 8.585 8.405 0.180 RESID 399 (K): N 120.591 120.591 118.592 1.999 RESID 399 (K): HA 4.050 4.050 4.096 -0.046 RESID 399 (K): C 180.082 180.082 179.007 1.075 RESID 399 (K): CA 60.001 60.001 58.816 1.185 RESID 399 (K): CB 34.080 34.080 32.000 2.080 RESID 399 (K): H 8.003 8.003 7.567 0.436 RESID 400 (I): N 120.602 120.602 118.698 1.904 RESID 400 (I): HA 3.687 3.687 4.012 -0.325 RESID 400 (I): C 177.770 177.770 178.323 -0.553 RESID 400 (I): CA 64.860 64.860 64.499 0.361 RESID 400 (I): CB 38.253 38.253 37.682 0.571 RESID 400 (I): H 7.877 7.877 7.200 0.677 RESID 401 (K): N 120.036 120.036 119.108 0.928 RESID 401 (K): HA 4.032 4.032 4.085 -0.053 RESID 401 (K): C 178.423 178.423 178.666 -0.243 RESID 401 (K): CA 58.735 58.735 58.734 0.001 RESID 401 (K): CB 32.325 32.325 31.732 0.593 RESID 401 (K): H 8.260 8.260 7.763 0.497 RESID 402 (A): N 118.655 118.655 120.381 -1.726 RESID 402 (A): HA 4.205 4.205 4.240 -0.035 RESID 402 (A): C 177.949 177.949 178.296 -0.347 RESID 402 (A): CA 53.673 53.673 53.792 -0.119 RESID 402 (A): CB 19.018 19.018 19.393 -0.375 RESID 402 (A): H 7.564 7.564 7.461 0.103 RESID 403 (N): N 113.964 113.964 117.095 -3.131 RESID 403 (N): HA 4.841 4.841 4.847 -0.006 RESID 403 (N): C 174.866 174.866 175.127 -0.261 RESID 403 (N): CA 52.485 52.485 52.578 -0.093 RESID 403 (N): CB 37.659 37.659 39.116 -1.457 RESID 403 (N): H 7.397 7.397 7.951 -0.554 RESID 404 (A): N 131.057 131.057 127.142 3.915 RESID 404 (A): HA 4.160 4.160 4.318 -0.158 RESID 404 (A): C 180.575 180.575 178.563 2.012 RESID 404 (A): CA 56.271 56.271 54.578 1.693 RESID 404 (A): CB 18.357 18.357 18.943 -0.586 RESID 404 (A): H 9.143 9.143 8.665 0.478 RESID 405 (A): N 117.862 117.862 119.112 -1.250 RESID 405 (A): HA 4.362 4.362 4.226 0.136 RESID 405 (A): C 179.218 179.218 177.964 1.254 RESID 405 (A): CA 53.931 53.931 53.189 0.742 RESID 405 (A): CB 18.226 18.226 18.864 -0.638 RESID 405 (A): H 8.315 8.315 8.265 0.050 RESID 406 (G): N 106.895 106.895 105.607 1.288 RESID 406 (G): C 175.175 175.175 174.297 0.878 RESID 406 (G): CA 45.363 45.363 44.038 1.325 RESID 406 (G): H 7.908 7.908 7.531 0.377 RESID 407 (A): N 120.775 120.775 124.548 -3.773 RESID 407 (A): HA 3.971 3.971 4.057 -0.086 RESID 407 (A): C 177.879 177.879 178.672 -0.793 RESID 407 (A): CA 56.076 56.076 55.708 0.368 RESID 407 (A): CB 19.120 19.120 19.018 0.102 RESID 407 (A): H 7.574 7.574 7.760 -0.186 RESID 408 (K): N 117.628 117.628 118.360 -0.732 RESID 408 (K): HA 3.352 3.352 4.022 -0.670 RESID 408 (K): C 178.064 178.064 178.021 0.043 RESID 408 (K): CA 61.404 61.404 59.749 1.655 RESID 408 (K): CB 31.311 31.311 31.691 -0.379 RESID 408 (K): H 8.755 8.755 8.313 0.442 RESID 409 (E): N 116.005 116.005 118.564 -2.559 RESID 409 (E): HA 3.994 3.994 4.060 -0.066 RESID 409 (E): C 179.508 179.508 178.638 0.870 RESID 409 (E): CA 59.300 59.300 59.002 0.298 RESID 409 (E): CB 28.978 28.978 28.769 0.209 RESID 409 (E): H 7.708 7.708 8.134 -0.426 RESID 410 (V): N 120.216 120.216 120.399 -0.183 RESID 410 (V): HA 3.786 3.786 3.731 0.055 RESID 410 (V): C 179.087 179.087 177.977 1.110 RESID 410 (V): CA 66.066 66.066 66.703 -0.636 RESID 410 (V): CB 32.060 32.060 31.619 0.441 RESID 410 (V): H 7.494 7.494 7.768 -0.274 RESID 411 (L): N 121.293 121.293 120.839 0.454 RESID 411 (L): HA 3.871 3.871 3.992 -0.121 RESID 411 (L): C 178.844 178.844 179.487 -0.643 RESID 411 (L): CA 58.100 58.100 57.412 0.688 RESID 411 (L): CB 42.047 42.047 40.925 1.122 RESID 411 (L): H 8.371 8.371 7.705 0.666 RESID 412 (K): N 119.536 119.536 118.329 1.207 RESID 412 (K): HA 4.206 4.206 4.061 0.145 RESID 412 (K): C 179.347 179.347 178.907 0.440 RESID 412 (K): CA 60.924 60.924 60.271 0.653 RESID 412 (K): CB 32.216 32.216 32.083 0.133 RESID 412 (K): H 8.818 8.818 8.635 0.183 RESID 413 (E): N 120.780 120.780 119.150 1.630 RESID 413 (E): HA 4.127 4.127 4.186 -0.059 RESID 413 (E): C 179.469 179.469 178.873 0.596 RESID 413 (E): CA 59.720 59.720 59.317 0.403 RESID 413 (E): CB 29.021 29.021 29.062 -0.041 RESID 413 (E): H 7.882 7.882 7.529 0.353 RESID 414 (S): N 116.823 116.823 116.813 0.010 RESID 414 (S): HA 3.765 3.765 4.309 -0.544 RESID 414 (S): C 176.091 176.091 176.928 -0.837 RESID 414 (S): CA 63.550 63.550 61.048 2.502 RESID 414 (S): CB 63.718 63.718 62.612 1.106 RESID 414 (S): H 8.296 8.296 8.088 0.208 RESID 415 (A): N 123.230 123.230 126.216 -2.986 RESID 415 (A): HA 3.831 3.831 3.871 -0.040 RESID 415 (A): C 177.963 177.963 179.131 -1.168 RESID 415 (A): CA 55.415 55.415 55.300 0.115 RESID 415 (A): CB 19.432 19.432 18.370 1.062 RESID 415 (A): H 8.805 8.805 8.412 0.393 RESID 416 (K): N 117.753 117.753 117.838 -0.085 RESID 416 (K): HA 3.972 3.972 4.032 -0.060 RESID 416 (K): C 178.198 178.198 179.424 -1.226 RESID 416 (K): CA 59.817 59.817 59.035 0.782 RESID 416 (K): CB 32.247 32.247 31.895 0.353 RESID 416 (K): H 8.085 8.085 8.039 0.046 RESID 417 (T): N 114.597 114.597 113.295 1.302 RESID 417 (T): HA 4.075 4.075 4.145 -0.070 RESID 417 (T): C 177.541 177.541 176.830 0.711 RESID 417 (T): CA 66.473 66.473 65.752 0.720 RESID 417 (T): CB 69.070 69.070 68.183 0.887 RESID 417 (T): H 7.923 7.923 7.940 -0.017 RESID 418 (I): N 124.160 124.160 122.938 1.222 RESID 418 (I): HA 3.662 3.662 3.723 -0.061 RESID 418 (I): C 178.114 178.114 177.434 0.680 RESID 418 (I): CA 65.626 65.626 65.376 0.250 RESID 418 (I): CB 38.297 38.297 37.724 0.573 RESID 418 (I): H 7.984 7.984 7.634 0.350 RESID 419 (V): N 121.566 121.566 120.567 0.999 RESID 419 (V): HA 4.156 4.156 4.018 0.138 RESID 419 (V): C 181.424 181.424 178.609 2.815 RESID 419 (V): CA 65.808 65.808 65.354 0.454 RESID 419 (V): CB 31.892 31.892 31.205 0.687 RESID 419 (V): H 8.551 8.551 8.076 0.475 RESID 420 (D): N 123.788 123.788 119.925 3.863 RESID 420 (D): HA 4.477 4.477 4.435 0.042 RESID 420 (D): C 178.220 178.220 178.288 -0.068 RESID 420 (D): CA 57.548 57.548 56.722 0.826 RESID 420 (D): CB 39.850 39.850 41.065 -1.215 RESID 420 (D): H 9.354 9.354 8.348 1.006 RESID 421 (S): N 111.960 111.960 113.565 -1.605 RESID 421 (S): HA 4.526 4.526 4.491 0.035 RESID 421 (S): C 175.345 175.345 174.999 0.346 RESID 421 (S): CA 59.433 59.433 58.863 0.570 RESID 421 (S): CB 64.264 64.264 63.855 0.409 RESID 421 (S): H 7.862 7.862 7.703 0.159 RESID 422 (G): N 110.240 110.240 109.403 0.837 RESID 422 (G): C 175.158 175.158 175.134 0.024 RESID 422 (G): CA 45.606 45.606 45.667 -0.061 RESID 422 (G): H 8.063 8.063 7.559 0.504 RESID 423 (K): N 120.213 120.213 119.351 0.862 RESID 423 (K): HA 4.083 4.083 4.193 -0.110 RESID 423 (K): C 176.681 176.681 176.534 0.147 RESID 423 (K): CA 59.417 59.417 58.115 1.302 RESID 423 (K): CB 33.453 33.453 33.370 0.083 RESID 423 (K): H 7.992 7.992 8.347 -0.355 RESID 424 (L): N 114.357 114.357 119.078 -4.721 RESID 424 (L): HA 4.848 4.848 4.872 -0.024 RESID 424 (L): C 174.161 174.161 174.128 0.033 RESID 424 (L): CA 52.225 52.225 51.482 0.743 RESID 424 (L): CB 46.075 46.075 44.209 1.866 RESID 424 (L): H 6.865 6.865 7.421 -0.556 RESID 425 (P): HA 4.650 4.650 4.680 -0.030 RESID 425 (P): C 177.559 177.559 178.021 -0.462 RESID 425 (P): CA 61.643 61.643 62.735 -1.092 RESID 425 (P): CB 32.422 32.422 32.278 0.144 RESID 426 (S): N 117.043 117.043 119.070 -2.027 RESID 426 (S): HA 3.824 3.824 4.080 -0.256 RESID 426 (S): C 177.202 177.202 176.460 0.742 RESID 426 (S): CA 61.708 61.708 61.663 0.045 RESID 426 (S): CB 62.706 62.706 62.310 0.396 RESID 426 (S): H 8.999 8.999 8.677 0.322 RESID 427 (S): N 114.761 114.761 118.648 -3.887 RESID 427 (S): HA 4.112 4.112 4.330 -0.218 RESID 427 (S): C 176.526 176.526 176.474 0.052 RESID 427 (S): CA 60.650 60.650 61.417 -0.767 RESID 427 (S): CB 62.213 62.213 62.770 -0.557 RESID 427 (S): H 8.115 8.115 8.455 -0.340 RESID 428 (L): N 120.408 120.408 119.980 0.428 RESID 428 (L): HA 4.435 4.435 4.336 0.099 RESID 428 (L): C 176.698 176.698 176.042 0.656 RESID 428 (L): CA 55.847 55.847 56.223 -0.376 RESID 428 (L): CB 42.586 42.586 42.283 0.303 RESID 428 (L): H 7.320 7.320 7.838 -0.518 RESID 429 (L): N 117.860 117.860 116.116 1.744 RESID 429 (L): HA 4.995 4.995 4.976 0.019 RESID 429 (L): C 178.320 178.320 177.436 0.884 RESID 429 (L): CA 52.672 52.672 53.149 -0.477 RESID 429 (L): CB 43.039 43.039 41.030 2.009 RESID 429 (L): H 7.325 7.325 7.728 -0.403 RESID 430 (S): N 112.664 112.664 117.185 -4.521 RESID 430 (S): HA 4.259 4.259 4.655 -0.396 RESID 430 (S): C 175.288 175.288 175.730 -0.442 RESID 430 (S): CA 61.247 61.247 60.898 0.349 RESID 430 (S): CB 64.058 64.058 62.721 1.337 RESID 430 (S): H 6.990 6.990 8.032 -1.042 RESID 431 (Y): N 125.624 125.624 121.097 4.527 RESID 431 (Y): HA 4.060 4.060 4.178 -0.118 RESID 431 (Y): C 176.064 176.064 175.178 0.886 RESID 431 (Y): CA 61.449 61.449 61.072 0.377 RESID 431 (Y): CB 38.282 38.282 38.813 -0.531 RESID 431 (Y): H 10.433 10.433 8.528 1.905 RESID 432 (F): N 113.203 113.203 113.200 0.003 RESID 432 (F): HA 4.314 4.314 4.589 -0.275 RESID 432 (F): C 173.901 173.901 175.525 -1.624 RESID 432 (F): CA 59.810 59.810 59.394 0.416 RESID 432 (F): CB 43.249 43.249 41.127 2.122 RESID 432 (F): H 7.955 7.955 7.988 -0.033 N HA C CA CB H RESID 348 (K): 1.621 0.009 0.666 0.532 0.204 -0.106 RESID 349 (A): -0.097 -0.145 0.328 0.583 0.317 -0.045 RESID 350 (A): -0.038 0.136 -0.769 0.141 0.244 -0.423 RESID 351 (K): 0.906 0.321 -0.493 -0.050 0.430 0.017 RESID 352 (K): -0.201 -0.060 0.746 0.577 0.415 0.125 RESID 353 (K): 0.085 0.070 0.213 0.338 -0.079 0.271 RESID 354 (N): 2.159 0.066 -0.061 0.444 -0.201 0.070 RESID 355 (K): -2.544 -0.064 -0.470 2.019 0.490 0.447 RESID 356 (R): 1.050 -0.246 -0.660 0.657 0.399 0.074 RESID 357 (A): -2.548 -0.003 1.447 0.320 -0.100 0.326 RESID 358 (I): -0.836 -0.108 1.560 2.487 2.001 0.044 RESID 359 (R): 0.518 -0.017 0.021 0.613 0.789 0.976 RESID 360 (N): -1.615 0.118 -0.725 -2.076 0.211 0.588 RESID 361 (S): -0.268 -0.227 0.178 0.610 0.658 -0.142 RESID 362 (A): 0.734 -0.054 0.397 0.798 0.435 -0.847 RESID 363 (K): 4.576 -1.252 0.647 0.349 -0.720 0.930 RESID 364 (E): -0.390 -0.144 -1.456 -0.047 -0.467 -0.004 RESID 365 (A): 1.766 0.119 1.851 -0.021 -1.583 -0.895 RESID 366 (D): 4.239 0.084 0.860 1.321 -1.584 0.845 RESID 367 (Y): -9.326 -1.497 -0.964 3.286 -3.728 -0.368 RESID 368 (F): -3.299 0.447 1.015 -2.149 0.537 0.332 RESID 369 (G): 0.955 ----- 0.316 0.663 ----- -0.987 RESID 370 (D): 2.145 0.409 0.180 -0.580 -0.267 0.412 RESID 371 (A): -1.581 -0.241 0.327 1.464 -0.500 -0.068 RESID 372 (D): -1.228 -0.077 -0.169 -0.592 -1.456 0.456 RESID 373 (K): 2.714 0.090 -0.463 0.186 1.122 0.392 RESID 374 (A): -1.525 -1.054 -1.150 0.799 -0.304 -0.356 RESID 375 (T): -4.283 0.014 1.026 -1.514 0.255 -0.073 RESID 376 (T): 0.388 0.080 -1.016 -0.679 0.991 -0.047 RESID 377 (I): -0.368 -0.375 0.364 1.187 0.751 -0.170 RESID 378 (D): -2.334 0.379 0.879 -0.150 -0.788 0.451 RESID 379 (E): 1.559 0.158 0.452 0.136 -0.261 -0.311 RESID 380 (Q): 1.349 0.044 -0.486 0.934 0.295 0.216 RESID 381 (V): 0.711 0.039 -0.039 0.954 0.634 0.804 RESID 382 (G): -0.754 ----- -1.471 0.464 ----- -0.173 RESID 383 (L): -2.065 0.153 1.132 0.388 0.403 -0.273 RESID 384 (I): 0.593 -0.151 0.219 0.417 0.501 0.022 RESID 385 (V): 0.891 -0.051 1.174 1.294 -0.181 0.658 RESID 386 (D): -0.809 0.069 -0.479 -0.127 -0.841 -0.108 RESID 387 (S): 0.541 0.114 -0.457 -0.640 0.690 0.071 RESID 388 (L): 0.756 0.242 2.177 0.312 -0.550 -0.207 RESID 389 (N): 6.565 -0.131 -0.421 0.324 -2.641 1.516 RESID 390 (D): -2.262 0.039 0.948 1.415 -0.240 -0.358 RESID 391 (E): 0.719 -0.069 0.431 0.892 -0.315 -0.339 RESID 392 (E): 2.073 -0.031 1.565 0.129 1.715 0.877 RESID 393 (L): 2.194 -0.157 -1.346 0.684 0.712 0.626 RESID 394 (V): -0.320 -0.125 0.218 1.176 1.222 -0.512 RESID 395 (S): -2.496 0.073 0.910 -0.710 0.134 0.254 RESID 396 (T): 2.965 -0.225 -1.058 2.489 -0.257 0.265 RESID 397 (A): -1.275 -0.033 1.162 0.916 -0.471 0.204 RESID 398 (D): 0.891 0.072 0.831 0.293 -0.849 0.180 RESID 399 (K): 1.999 -0.046 1.075 1.185 2.080 0.436 RESID 400 (I): 1.904 -0.325 -0.553 0.361 0.571 0.677 RESID 401 (K): 0.928 -0.053 -0.243 0.001 0.593 0.497 RESID 402 (A): -1.726 -0.035 -0.347 -0.119 -0.375 0.103 RESID 403 (N): -3.131 -0.006 -0.261 -0.093 -1.457 -0.554 RESID 404 (A): 3.915 -0.158 2.012 1.693 -0.586 0.478 RESID 405 (A): -1.250 0.136 1.254 0.742 -0.638 0.050 RESID 406 (G): 1.288 ----- 0.878 1.325 ----- 0.377 RESID 407 (A): -3.773 -0.086 -0.793 0.368 0.102 -0.186 RESID 408 (K): -0.732 -0.670 0.043 1.655 -0.379 0.442 RESID 409 (E): -2.559 -0.066 0.870 0.298 0.209 -0.426 RESID 410 (V): -0.183 0.055 1.110 -0.636 0.441 -0.274 RESID 411 (L): 0.454 -0.121 -0.643 0.688 1.122 0.666 RESID 412 (K): 1.207 0.145 0.440 0.653 0.133 0.183 RESID 413 (E): 1.630 -0.059 0.596 0.403 -0.041 0.353 RESID 414 (S): 0.010 -0.544 -0.837 2.502 1.106 0.208 RESID 415 (A): -2.986 -0.040 -1.168 0.115 1.062 0.393 RESID 416 (K): -0.085 -0.060 -1.226 0.782 0.353 0.046 RESID 417 (T): 1.302 -0.070 0.711 0.720 0.887 -0.017 RESID 418 (I): 1.222 -0.061 0.680 0.250 0.573 0.350 RESID 419 (V): 0.999 0.138 2.815 0.454 0.687 0.475 RESID 420 (D): 3.863 0.042 -0.068 0.826 -1.215 1.006 RESID 421 (S): -1.605 0.035 0.346 0.570 0.409 0.159 RESID 422 (G): 0.837 ----- 0.024 -0.061 ----- 0.504 RESID 423 (K): 0.862 -0.110 0.147 1.302 0.083 -0.355 RESID 424 (L): -4.721 -0.024 0.033 0.743 1.866 -0.556 RESID 425 (P): ----- -0.030 -0.462 -1.092 0.144 ----- RESID 426 (S): -2.027 -0.256 0.742 0.045 0.396 0.322 RESID 427 (S): -3.887 -0.218 0.052 -0.767 -0.557 -0.340 RESID 428 (L): 0.428 0.099 0.656 -0.376 0.303 -0.518 RESID 429 (L): 1.744 0.019 0.884 -0.477 2.009 -0.403 RESID 430 (S): -4.521 -0.396 -0.442 0.349 1.337 -1.042 RESID 431 (Y): 4.527 -0.118 0.886 0.377 -0.531 1.905 RESID 432 (F): 0.003 -0.275 -1.624 0.416 2.122 -0.033 DATA CS_STAT_INFO N RMS: 2.378 ppm Count: 85 Average Difference: 0.011 +/- 2.392 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 82 Average Difference: 0.082 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 86 Average Difference: -0.212 +/- 0.893 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 86 Average Difference: -0.473 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 82 Average Difference: -0.120 +/- 0.982 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 85 Average Difference: -0.125 +/- 0.508 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 117.298 -0.557 RESID 347 (S): HA 4.355 4.355 4.771 -0.416 RESID 347 (S): C 176.272 176.272 175.173 1.099 RESID 347 (S): CA 59.651 59.651 57.876 1.776 RESID 347 (S): CB 63.231 63.231 65.577 -2.346 RESID 347 (S): H 8.311 8.311 8.590 -0.279 RESID 348 (K): N 124.398 124.398 124.562 -0.164 RESID 348 (K): HA 4.142 4.142 4.214 -0.072 RESID 348 (K): C 178.743 178.743 178.062 0.681 RESID 348 (K): CA 59.304 59.304 58.477 0.827 RESID 348 (K): CB 32.301 32.301 32.294 0.007 RESID 348 (K): H 8.611 8.611 8.883 -0.272 RESID 349 (A): N 122.494 122.494 122.354 0.140 RESID 349 (A): HA 4.137 4.137 4.221 -0.084 RESID 349 (A): C 179.869 179.869 179.615 0.254 RESID 349 (A): CA 54.811 54.811 54.460 0.351 RESID 349 (A): CB 18.284 18.284 18.142 0.142 RESID 349 (A): H 8.245 8.245 8.286 -0.041 RESID 350 (A): N 121.576 121.576 120.746 0.830 RESID 350 (A): HA 4.136 4.136 4.023 0.113 RESID 350 (A): C 178.743 178.743 179.581 -0.838 RESID 350 (A): CA 54.632 54.632 54.824 -0.192 RESID 350 (A): CB 18.299 18.299 18.068 0.231 RESID 350 (A): H 8.014 8.014 8.416 -0.402 RESID 351 (K): N 119.618 119.618 118.921 0.697 RESID 351 (K): HA 4.196 4.196 3.922 0.274 RESID 351 (K): C 178.485 178.485 178.798 -0.313 RESID 351 (K): CA 60.014 60.014 59.903 0.111 RESID 351 (K): CB 32.511 32.511 32.074 0.437 RESID 351 (K): H 7.831 7.831 7.526 0.305 RESID 352 (K): N 118.080 118.080 118.970 -0.890 RESID 352 (K): HA 3.958 3.958 4.010 -0.052 RESID 352 (K): C 179.564 179.564 178.860 0.704 RESID 352 (K): CA 60.092 60.092 59.372 0.720 RESID 352 (K): CB 32.550 32.550 32.440 0.110 RESID 352 (K): H 7.905 7.905 7.526 0.379 RESID 353 (K): N 119.878 119.878 118.995 0.883 RESID 353 (K): HA 4.023 4.023 4.012 0.011 RESID 353 (K): C 179.270 179.270 178.983 0.287 RESID 353 (K): CA 59.806 59.806 59.525 0.281 RESID 353 (K): CB 32.324 32.324 32.407 -0.083 RESID 353 (K): H 7.934 7.934 8.165 -0.231 RESID 354 (N): N 119.780 119.780 118.039 1.741 RESID 354 (N): HA 4.557 4.557 4.484 0.073 RESID 354 (N): C 177.395 177.395 177.645 -0.250 RESID 354 (N): CA 56.167 56.167 55.693 0.474 RESID 354 (N): CB 37.928 37.928 38.049 -0.121 RESID 354 (N): H 8.524 8.524 8.521 0.003 RESID 355 (K): N 118.850 118.850 119.217 -0.367 RESID 355 (K): HA 3.820 3.820 3.878 -0.058 RESID 355 (K): C 178.266 178.266 178.823 -0.557 RESID 355 (K): CA 61.698 61.698 60.188 1.510 RESID 355 (K): CB 33.000 33.000 32.274 0.726 RESID 355 (K): H 8.599 8.599 7.892 0.707 RESID 356 (R): N 118.226 118.226 119.438 -1.212 RESID 356 (R): HA 3.940 3.940 4.134 -0.194 RESID 356 (R): C 177.676 177.676 178.112 -0.436 RESID 356 (R): CA 59.316 59.316 58.645 0.671 RESID 356 (R): CB 30.266 30.266 30.110 0.156 RESID 356 (R): H 7.809 7.809 7.493 0.316 RESID 357 (A): N 120.780 120.780 122.861 -2.081 RESID 357 (A): HA 4.104 4.104 3.982 0.122 RESID 357 (A): C 181.157 181.157 179.773 1.384 RESID 357 (A): CA 55.118 55.118 55.169 -0.051 RESID 357 (A): CB 18.064 18.064 18.462 -0.398 RESID 357 (A): H 8.155 8.155 8.148 0.007 RESID 358 (I): N 116.468 116.468 117.011 -0.543 RESID 358 (I): HA 3.590 3.590 3.681 -0.091 RESID 358 (I): C 179.458 179.458 178.125 1.333 RESID 358 (I): CA 65.775 65.775 63.438 2.337 RESID 358 (I): CB 38.592 38.592 36.682 1.910 RESID 358 (I): H 7.929 7.929 8.491 -0.562 RESID 359 (R): N 119.937 119.937 119.306 0.631 RESID 359 (R): HA 3.998 3.998 3.994 0.004 RESID 359 (R): C 179.124 179.124 179.189 -0.065 RESID 359 (R): CA 60.029 60.029 59.755 0.274 RESID 359 (R): CB 30.576 30.576 29.736 0.840 RESID 359 (R): H 8.672 8.672 7.509 1.163 RESID 360 (N): N 116.359 116.359 117.664 -1.305 RESID 360 (N): HA 4.575 4.575 4.506 0.069 RESID 360 (N): C 175.723 175.723 176.335 -0.612 RESID 360 (N): CA 54.215 54.215 56.045 -1.830 RESID 360 (N): CB 38.575 38.575 38.566 0.009 RESID 360 (N): H 8.454 8.454 7.828 0.626 RESID 361 (S): N 115.734 115.734 116.370 -0.636 RESID 361 (S): HA 3.995 3.995 4.189 -0.194 RESID 361 (S): C 176.129 176.129 175.922 0.207 RESID 361 (S): CA 62.349 62.349 62.029 0.320 RESID 361 (S): CB 63.664 63.664 62.884 0.780 RESID 361 (S): H 7.617 7.617 7.814 -0.197 RESID 362 (A): N 124.421 124.421 123.521 0.900 RESID 362 (A): HA 3.770 3.770 3.878 -0.108 RESID 362 (A): C 178.482 178.482 177.859 0.623 RESID 362 (A): CA 54.821 54.821 54.039 0.782 RESID 362 (A): CB 18.347 18.347 17.976 0.371 RESID 362 (A): H 6.868 6.868 7.640 -0.772 RESID 363 (K): N 122.319 122.319 117.187 5.132 RESID 363 (K): HA 2.913 2.913 4.160 -1.247 RESID 363 (K): C 180.669 180.669 179.421 1.248 RESID 363 (K): CA 59.567 59.567 58.436 1.131 RESID 363 (K): CB 31.563 31.563 32.395 -0.832 RESID 363 (K): H 8.317 8.317 7.482 0.835 RESID 364 (E): N 118.666 118.666 118.025 0.641 RESID 364 (E): HA 4.015 4.015 4.249 -0.234 RESID 364 (E): C 176.609 176.609 178.238 -1.629 RESID 364 (E): CA 58.674 58.674 58.504 0.170 RESID 364 (E): CB 29.058 29.058 29.515 -0.457 RESID 364 (E): H 7.935 7.935 8.062 -0.127 RESID 365 (A): N 121.145 121.145 121.316 -0.171 RESID 365 (A): HA 4.663 4.663 4.452 0.211 RESID 365 (A): C 177.688 177.688 175.906 1.782 RESID 365 (A): CA 50.931 50.931 51.285 -0.354 RESID 365 (A): CB 18.566 18.566 19.499 -0.933 RESID 365 (A): H 7.049 7.049 8.000 -0.951 RESID 366 (D): N 121.103 121.103 115.875 5.228 RESID 366 (D): HA 4.338 4.338 4.266 0.072 RESID 366 (D): C 175.644 175.644 175.025 0.619 RESID 366 (D): CA 55.898 55.898 54.395 1.503 RESID 366 (D): CB 39.353 39.353 40.885 -1.532 RESID 366 (D): H 8.099 8.099 7.072 1.027 RESID 367 (Y): N 110.700 110.700 119.908 -9.208 RESID 367 (Y): HA 2.485 2.485 4.059 -1.574 RESID 367 (Y): C 174.307 174.307 176.033 -1.726 RESID 367 (Y): CA 61.064 61.064 57.807 3.257 RESID 367 (Y): CB 34.242 34.242 38.087 -3.845 RESID 367 (Y): H 8.364 8.364 8.861 -0.497 RESID 368 (F): N 111.305 111.305 116.490 -5.185 RESID 368 (F): HA 4.666 4.666 4.212 0.454 RESID 368 (F): C 177.162 177.162 176.153 1.009 RESID 368 (F): CA 56.561 56.561 58.893 -2.332 RESID 368 (F): CB 36.514 36.514 35.761 0.753 RESID 368 (F): H 7.666 7.666 7.875 -0.209 RESID 369 (G): N 106.300 106.300 105.791 0.509 RESID 369 (G): C 174.446 174.446 174.502 -0.056 RESID 369 (G): CA 45.780 45.780 45.084 0.696 RESID 369 (G): H 7.671 7.671 8.279 -0.608 RESID 370 (D): N 122.876 122.876 121.641 1.235 RESID 370 (D): HA 5.323 5.323 4.895 0.428 RESID 370 (D): C 176.360 176.360 176.377 -0.017 RESID 370 (D): CA 53.322 53.322 53.583 -0.261 RESID 370 (D): CB 41.391 41.391 41.204 0.187 RESID 370 (D): H 8.331 8.331 8.060 0.271 RESID 371 (A): N 121.771 121.771 123.279 -1.508 RESID 371 (A): HA 3.600 3.600 3.855 -0.255 RESID 371 (A): C 179.111 179.111 178.444 0.667 RESID 371 (A): CA 56.038 56.038 54.488 1.550 RESID 371 (A): CB 17.942 17.942 18.396 -0.454 RESID 371 (A): H 8.282 8.282 8.359 -0.077 RESID 372 (D): N 116.273 116.273 115.513 0.760 RESID 372 (D): HA 4.359 4.359 4.513 -0.154 RESID 372 (D): C 177.019 177.019 176.397 0.622 RESID 372 (D): CA 55.832 55.832 55.483 0.348 RESID 372 (D): CB 39.190 39.190 40.491 -1.301 RESID 372 (D): H 9.068 9.068 8.642 0.426 RESID 373 (K): N 120.180 120.180 119.084 1.096 RESID 373 (K): HA 4.723 4.723 4.520 0.203 RESID 373 (K): C 175.542 175.542 176.379 -0.837 RESID 373 (K): CA 54.787 54.787 55.175 -0.388 RESID 373 (K): CB 32.179 32.179 32.650 -0.471 RESID 373 (K): H 8.050 8.050 7.718 0.332 RESID 374 (A): N 122.498 122.498 123.066 -0.568 RESID 374 (A): HA 3.068 3.068 4.154 -1.086 RESID 374 (A): C 177.781 177.781 179.258 -1.477 RESID 374 (A): CA 56.962 56.962 56.391 0.571 RESID 374 (A): CB 17.855 17.855 18.091 -0.236 RESID 374 (A): H 7.045 7.045 7.359 -0.314 RESID 375 (T): N 108.573 108.573 113.214 -4.641 RESID 375 (T): HA 4.044 4.044 4.018 0.026 RESID 375 (T): C 177.647 177.647 176.733 0.914 RESID 375 (T): CA 66.201 66.201 67.266 -1.065 RESID 375 (T): CB 68.334 68.334 68.209 0.125 RESID 375 (T): H 8.285 8.285 8.445 -0.160 RESID 376 (T): N 120.018 120.018 119.064 0.954 RESID 376 (T): HA 4.147 4.147 4.074 0.073 RESID 376 (T): C 175.499 175.499 176.206 -0.707 RESID 376 (T): CA 66.145 66.145 66.826 -0.681 RESID 376 (T): CB 69.382 69.382 68.375 1.007 RESID 376 (T): H 7.359 7.359 7.456 -0.097 RESID 377 (I): N 122.319 122.319 123.395 -1.076 RESID 377 (I): HA 3.168 3.168 3.867 -0.699 RESID 377 (I): C 177.879 177.879 178.100 -0.221 RESID 377 (I): CA 67.070 67.070 65.441 1.629 RESID 377 (I): CB 38.257 38.257 37.576 0.681 RESID 377 (I): H 8.346 8.346 8.524 -0.178 RESID 378 (D): N 117.696 117.696 119.581 -1.885 RESID 378 (D): HA 4.739 4.739 4.320 0.419 RESID 378 (D): C 180.094 180.094 178.996 1.098 RESID 378 (D): CA 58.044 58.044 58.003 0.041 RESID 378 (D): CB 39.648 39.648 40.208 -0.560 RESID 378 (D): H 8.991 8.991 8.718 0.273 RESID 379 (E): N 121.956 121.956 120.522 1.434 RESID 379 (E): HA 4.174 4.174 4.058 0.116 RESID 379 (E): C 179.679 179.679 178.859 0.820 RESID 379 (E): CA 59.572 59.572 59.175 0.397 RESID 379 (E): CB 29.324 29.324 29.763 -0.439 RESID 379 (E): H 7.946 7.946 7.743 0.203 RESID 380 (Q): N 120.733 120.733 119.691 1.042 RESID 380 (Q): HA 4.171 4.171 4.065 0.106 RESID 380 (Q): C 178.288 178.288 178.747 -0.459 RESID 380 (Q): CA 59.994 59.994 59.111 0.883 RESID 380 (Q): CB 29.566 29.566 29.148 0.418 RESID 380 (Q): H 8.357 8.357 8.510 -0.153 RESID 381 (V): N 120.353 120.353 118.878 1.475 RESID 381 (V): HA 3.536 3.536 3.584 -0.048 RESID 381 (V): C 178.220 178.220 178.185 0.035 RESID 381 (V): CA 67.557 67.557 66.452 1.105 RESID 381 (V): CB 31.349 31.349 30.771 0.578 RESID 381 (V): H 9.484 9.484 8.469 1.015 RESID 382 (G): N 106.926 106.926 107.978 -1.052 RESID 382 (G): C 174.843 174.843 176.284 -1.441 RESID 382 (G): CA 47.694 47.694 47.103 0.591 RESID 382 (G): H 8.169 8.169 7.533 0.636 RESID 383 (L): N 120.610 120.610 122.862 -2.252 RESID 383 (L): HA 4.151 4.151 3.945 0.206 RESID 383 (L): C 180.087 180.087 179.040 1.047 RESID 383 (L): CA 57.974 57.974 57.849 0.125 RESID 383 (L): CB 42.125 42.125 41.663 0.463 RESID 383 (L): H 7.568 7.568 8.218 -0.650 RESID 384 (I): N 120.213 120.213 119.280 0.933 RESID 384 (I): HA 3.416 3.416 3.573 -0.157 RESID 384 (I): C 178.310 178.310 178.100 0.210 RESID 384 (I): CA 66.069 66.069 65.540 0.530 RESID 384 (I): CB 38.233 38.233 37.763 0.471 RESID 384 (I): H 8.057 8.057 8.140 -0.083 RESID 385 (V): N 115.546 115.546 115.058 0.488 RESID 385 (V): HA 3.560 3.560 3.584 -0.024 RESID 385 (V): C 177.921 177.921 176.971 0.950 RESID 385 (V): CA 66.702 66.702 65.582 1.120 RESID 385 (V): CB 31.565 31.565 31.659 -0.094 RESID 385 (V): H 8.672 8.672 7.808 0.864 RESID 386 (D): N 117.831 117.831 118.905 -1.074 RESID 386 (D): HA 4.571 4.571 4.477 0.094 RESID 386 (D): C 177.238 177.238 177.843 -0.605 RESID 386 (D): CA 56.184 56.184 56.498 -0.314 RESID 386 (D): CB 40.632 40.632 41.359 -0.727 RESID 386 (D): H 7.988 7.988 8.136 -0.148 RESID 387 (S): N 114.761 114.761 114.672 0.089 RESID 387 (S): HA 4.577 4.577 4.498 0.079 RESID 387 (S): C 173.645 173.645 174.106 -0.461 RESID 387 (S): CA 59.694 59.694 60.220 -0.526 RESID 387 (S): CB 64.588 64.588 63.873 0.715 RESID 387 (S): H 7.755 7.755 7.590 0.165 RESID 388 (L): N 121.610 121.610 120.871 0.739 RESID 388 (L): HA 4.506 4.506 4.363 0.143 RESID 388 (L): C 177.071 177.071 174.885 2.186 RESID 388 (L): CA 54.490 54.490 53.926 0.564 RESID 388 (L): CB 42.414 42.414 43.167 -0.753 RESID 388 (L): H 7.083 7.083 7.313 -0.230 RESID 389 (N): N 122.154 122.154 113.650 8.504 RESID 389 (N): HA 4.748 4.748 4.899 -0.151 RESID 389 (N): C 175.144 175.144 175.306 -0.162 RESID 389 (N): CA 51.898 51.898 51.553 0.345 RESID 389 (N): CB 37.762 37.762 40.843 -3.081 RESID 389 (N): H 9.587 9.587 8.007 1.580 RESID 390 (D): N 116.882 116.882 119.217 -2.335 RESID 390 (D): HA 4.288 4.288 4.234 0.054 RESID 390 (D): C 178.601 178.601 177.479 1.122 RESID 390 (D): CA 58.992 58.992 57.589 1.403 RESID 390 (D): CB 40.168 40.168 40.407 -0.239 RESID 390 (D): H 8.504 8.504 8.882 -0.378 RESID 391 (E): N 119.807 119.807 118.899 0.908 RESID 391 (E): HA 4.048 4.048 4.140 -0.092 RESID 391 (E): C 179.549 179.549 179.091 0.458 RESID 391 (E): CA 59.943 59.943 58.894 1.049 RESID 391 (E): CB 29.119 29.119 29.406 -0.287 RESID 391 (E): H 8.318 8.318 8.695 -0.377 RESID 392 (E): N 121.747 121.747 119.986 1.761 RESID 392 (E): HA 4.151 4.151 4.175 -0.024 RESID 392 (E): C 180.544 180.544 178.955 1.589 RESID 392 (E): CA 58.307 58.307 58.437 -0.130 RESID 392 (E): CB 30.933 30.933 29.403 1.530 RESID 392 (E): H 8.709 8.709 7.951 0.758 RESID 393 (L): N 123.523 123.523 121.418 2.105 RESID 393 (L): HA 3.923 3.923 4.144 -0.221 RESID 393 (L): C 178.151 178.151 179.662 -1.511 RESID 393 (L): CA 58.642 58.642 57.863 0.779 RESID 393 (L): CB 42.304 42.304 41.647 0.658 RESID 393 (L): H 8.930 8.930 8.603 0.327 RESID 394 (V): N 118.071 118.071 118.351 -0.280 RESID 394 (V): HA 3.527 3.527 3.724 -0.197 RESID 394 (V): C 177.701 177.701 177.637 0.064 RESID 394 (V): CA 66.494 66.494 65.751 0.743 RESID 394 (V): CB 32.103 32.103 30.839 1.264 RESID 394 (V): H 7.304 7.304 8.309 -1.005 RESID 395 (S): N 112.686 112.686 114.974 -2.288 RESID 395 (S): HA 4.238 4.238 4.219 0.019 RESID 395 (S): C 177.618 177.618 176.650 0.968 RESID 395 (S): CA 61.410 61.410 62.096 -0.686 RESID 395 (S): CB 63.002 63.002 62.934 0.067 RESID 395 (S): H 7.906 7.906 7.627 0.279 RESID 396 (T): N 118.003 118.003 115.065 2.938 RESID 396 (T): HA 3.767 3.767 3.999 -0.232 RESID 396 (T): C 175.404 175.404 176.465 -1.061 RESID 396 (T): CA 67.763 67.763 65.394 2.369 RESID 396 (T): CB 68.498 68.498 68.719 -0.221 RESID 396 (T): H 8.511 8.511 8.387 0.124 RESID 397 (A): N 123.373 123.373 124.042 -0.669 RESID 397 (A): HA 3.857 3.857 3.869 -0.012 RESID 397 (A): C 180.173 180.173 178.997 1.176 RESID 397 (A): CA 56.079 56.079 55.418 0.661 RESID 397 (A): CB 17.767 17.767 18.230 -0.463 RESID 397 (A): H 8.268 8.268 8.458 -0.190 RESID 398 (D): N 118.963 118.963 117.965 0.998 RESID 398 (D): HA 4.382 4.382 4.350 0.032 RESID 398 (D): C 179.471 179.471 178.684 0.787 RESID 398 (D): CA 57.692 57.692 57.494 0.198 RESID 398 (D): CB 40.015 40.015 40.922 -0.907 RESID 398 (D): H 8.585 8.585 8.111 0.474 RESID 399 (K): N 120.591 120.591 118.542 2.049 RESID 399 (K): HA 4.050 4.050 4.103 -0.053 RESID 399 (K): C 180.082 180.082 179.287 0.795 RESID 399 (K): CA 60.001 60.001 58.380 1.621 RESID 399 (K): CB 34.080 34.080 32.149 1.931 RESID 399 (K): H 8.003 8.003 7.532 0.471 RESID 400 (I): N 120.602 120.602 119.042 1.560 RESID 400 (I): HA 3.687 3.687 3.975 -0.288 RESID 400 (I): C 177.770 177.770 177.764 0.006 RESID 400 (I): CA 64.860 64.860 64.727 0.133 RESID 400 (I): CB 38.253 38.253 38.165 0.088 RESID 400 (I): H 7.877 7.877 8.094 -0.217 RESID 401 (K): N 120.036 120.036 118.280 1.756 RESID 401 (K): HA 4.032 4.032 4.183 -0.151 RESID 401 (K): C 178.423 178.423 178.301 0.122 RESID 401 (K): CA 58.735 58.735 57.907 0.827 RESID 401 (K): CB 32.325 32.325 31.587 0.738 RESID 401 (K): H 8.260 8.260 8.185 0.075 RESID 402 (A): N 118.655 118.655 121.957 -3.302 RESID 402 (A): HA 4.205 4.205 4.258 -0.053 RESID 402 (A): C 177.949 177.949 177.320 0.629 RESID 402 (A): CA 53.673 53.673 53.206 0.467 RESID 402 (A): CB 19.018 19.018 19.445 -0.427 RESID 402 (A): H 7.564 7.564 7.853 -0.289 RESID 403 (N): N 113.964 113.964 115.790 -1.826 RESID 403 (N): HA 4.841 4.841 4.757 0.084 RESID 403 (N): C 174.866 174.866 175.003 -0.137 RESID 403 (N): CA 52.485 52.485 53.507 -1.022 RESID 403 (N): CB 37.659 37.659 39.076 -1.417 RESID 403 (N): H 7.397 7.397 7.289 0.108 RESID 404 (A): N 131.057 131.057 129.091 1.966 RESID 404 (A): HA 4.160 4.160 4.297 -0.137 RESID 404 (A): C 180.575 180.575 178.575 2.000 RESID 404 (A): CA 56.271 56.271 54.647 1.624 RESID 404 (A): CB 18.357 18.357 19.009 -0.652 RESID 404 (A): H 9.143 9.143 8.740 0.403 RESID 405 (A): N 117.862 117.862 118.706 -0.844 RESID 405 (A): HA 4.362 4.362 4.311 0.051 RESID 405 (A): C 179.218 179.218 177.808 1.410 RESID 405 (A): CA 53.931 53.931 52.984 0.947 RESID 405 (A): CB 18.226 18.226 18.930 -0.704 RESID 405 (A): H 8.315 8.315 7.847 0.468 RESID 406 (G): N 106.895 106.895 105.212 1.683 RESID 406 (G): C 175.175 175.175 174.358 0.817 RESID 406 (G): CA 45.363 45.363 44.319 1.044 RESID 406 (G): H 7.908 7.908 7.543 0.365 RESID 407 (A): N 120.775 120.775 125.062 -4.287 RESID 407 (A): HA 3.971 3.971 4.038 -0.067 RESID 407 (A): C 177.879 177.879 178.428 -0.549 RESID 407 (A): CA 56.076 56.076 55.307 0.769 RESID 407 (A): CB 19.120 19.120 18.904 0.216 RESID 407 (A): H 7.574 7.574 7.885 -0.311 RESID 408 (K): N 117.628 117.628 118.755 -1.127 RESID 408 (K): HA 3.352 3.352 4.034 -0.682 RESID 408 (K): C 178.064 178.064 178.095 -0.031 RESID 408 (K): CA 61.404 61.404 60.062 1.342 RESID 408 (K): CB 31.311 31.311 31.826 -0.515 RESID 408 (K): H 8.755 8.755 8.454 0.301 RESID 409 (E): N 116.005 116.005 118.035 -2.030 RESID 409 (E): HA 3.994 3.994 4.042 -0.048 RESID 409 (E): C 179.508 179.508 178.523 0.985 RESID 409 (E): CA 59.300 59.300 58.952 0.348 RESID 409 (E): CB 28.978 28.978 28.793 0.185 RESID 409 (E): H 7.708 7.708 8.105 -0.397 RESID 410 (V): N 120.216 120.216 120.445 -0.229 RESID 410 (V): HA 3.786 3.786 3.757 0.029 RESID 410 (V): C 179.087 179.087 177.298 1.789 RESID 410 (V): CA 66.066 66.066 65.263 0.803 RESID 410 (V): CB 32.060 32.060 31.922 0.138 RESID 410 (V): H 7.494 7.494 7.531 -0.037 RESID 411 (L): N 121.293 121.293 120.871 0.422 RESID 411 (L): HA 3.871 3.871 3.695 0.176 RESID 411 (L): C 178.844 178.844 178.642 0.202 RESID 411 (L): CA 58.100 58.100 58.158 -0.058 RESID 411 (L): CB 42.047 42.047 40.783 1.264 RESID 411 (L): H 8.371 8.371 7.954 0.417 RESID 412 (K): N 119.536 119.536 118.983 0.553 RESID 412 (K): HA 4.206 4.206 4.017 0.189 RESID 412 (K): C 179.347 179.347 179.194 0.153 RESID 412 (K): CA 60.924 60.924 60.225 0.699 RESID 412 (K): CB 32.216 32.216 32.004 0.212 RESID 412 (K): H 8.818 8.818 8.622 0.196 RESID 413 (E): N 120.780 120.780 119.079 1.701 RESID 413 (E): HA 4.127 4.127 4.126 0.001 RESID 413 (E): C 179.469 179.469 179.082 0.387 RESID 413 (E): CA 59.720 59.720 58.901 0.819 RESID 413 (E): CB 29.021 29.021 29.069 -0.048 RESID 413 (E): H 7.882 7.882 7.664 0.218 RESID 414 (S): N 116.823 116.823 117.157 -0.334 RESID 414 (S): HA 3.765 3.765 4.086 -0.321 RESID 414 (S): C 176.091 176.091 176.449 -0.358 RESID 414 (S): CA 63.550 63.550 62.384 1.166 RESID 414 (S): CB 63.718 63.718 62.763 0.955 RESID 414 (S): H 8.296 8.296 7.926 0.370 RESID 415 (A): N 123.230 123.230 125.014 -1.784 RESID 415 (A): HA 3.831 3.831 3.817 0.014 RESID 415 (A): C 177.963 177.963 179.024 -1.061 RESID 415 (A): CA 55.415 55.415 55.454 -0.039 RESID 415 (A): CB 19.432 19.432 18.240 1.192 RESID 415 (A): H 8.805 8.805 8.594 0.211 RESID 416 (K): N 117.753 117.753 118.291 -0.538 RESID 416 (K): HA 3.972 3.972 4.054 -0.082 RESID 416 (K): C 178.198 178.198 179.089 -0.891 RESID 416 (K): CA 59.817 59.817 59.056 0.761 RESID 416 (K): CB 32.247 32.247 32.018 0.229 RESID 416 (K): H 8.085 8.085 8.156 -0.071 RESID 417 (T): N 114.597 114.597 116.896 -2.299 RESID 417 (T): HA 4.075 4.075 4.078 -0.003 RESID 417 (T): C 177.541 177.541 176.578 0.963 RESID 417 (T): CA 66.473 66.473 66.804 -0.331 RESID 417 (T): CB 69.070 69.070 68.499 0.571 RESID 417 (T): H 7.923 7.923 7.521 0.402 RESID 418 (I): N 124.160 124.160 122.677 1.483 RESID 418 (I): HA 3.662 3.662 3.577 0.085 RESID 418 (I): C 178.114 178.114 177.694 0.420 RESID 418 (I): CA 65.626 65.626 65.939 -0.312 RESID 418 (I): CB 38.297 38.297 37.521 0.776 RESID 418 (I): H 7.984 7.984 8.525 -0.541 RESID 419 (V): N 121.566 121.566 120.119 1.447 RESID 419 (V): HA 4.156 4.156 4.107 0.049 RESID 419 (V): C 181.424 181.424 179.449 1.975 RESID 419 (V): CA 65.808 65.808 65.769 0.039 RESID 419 (V): CB 31.892 31.892 31.025 0.867 RESID 419 (V): H 8.551 8.551 8.412 0.139 RESID 420 (D): N 123.788 123.788 121.178 2.610 RESID 420 (D): HA 4.477 4.477 4.491 -0.014 RESID 420 (D): C 178.220 178.220 178.101 0.119 RESID 420 (D): CA 57.548 57.548 56.682 0.866 RESID 420 (D): CB 39.850 39.850 40.969 -1.119 RESID 420 (D): H 9.354 9.354 8.139 1.215 RESID 421 (S): N 111.960 111.960 112.774 -0.814 RESID 421 (S): HA 4.526 4.526 4.515 0.011 RESID 421 (S): C 175.345 175.345 174.829 0.516 RESID 421 (S): CA 59.433 59.433 58.482 0.951 RESID 421 (S): CB 64.264 64.264 63.474 0.790 RESID 421 (S): H 7.862 7.862 8.117 -0.255 RESID 422 (G): N 110.240 110.240 108.827 1.413 RESID 422 (G): C 175.158 175.158 175.139 0.019 RESID 422 (G): CA 45.606 45.606 46.180 -0.574 RESID 422 (G): H 8.063 8.063 7.736 0.327 RESID 423 (K): N 120.213 120.213 119.057 1.156 RESID 423 (K): HA 4.083 4.083 4.217 -0.134 RESID 423 (K): C 176.681 176.681 176.331 0.350 RESID 423 (K): CA 59.417 59.417 57.662 1.755 RESID 423 (K): CB 33.453 33.453 33.604 -0.151 RESID 423 (K): H 7.992 7.992 8.284 -0.292 RESID 424 (L): N 114.357 114.357 119.258 -4.901 RESID 424 (L): HA 4.848 4.848 4.890 -0.042 RESID 424 (L): C 174.161 174.161 174.119 0.042 RESID 424 (L): CA 52.225 52.225 51.508 0.717 RESID 424 (L): CB 46.075 46.075 44.465 1.610 RESID 424 (L): H 6.865 6.865 7.440 -0.575 RESID 425 (P): HA 4.650 4.650 4.771 -0.121 RESID 425 (P): C 177.559 177.559 177.703 -0.144 RESID 425 (P): CA 61.643 61.643 62.573 -0.930 RESID 425 (P): CB 32.422 32.422 32.249 0.173 RESID 426 (S): N 117.043 117.043 119.128 -2.085 RESID 426 (S): HA 3.824 3.824 4.161 -0.337 RESID 426 (S): C 177.202 177.202 176.832 0.370 RESID 426 (S): CA 61.708 61.708 61.716 -0.008 RESID 426 (S): CB 62.706 62.706 62.364 0.342 RESID 426 (S): H 8.999 8.999 8.722 0.277 RESID 427 (S): N 114.761 114.761 116.846 -2.085 RESID 427 (S): HA 4.112 4.112 4.411 -0.299 RESID 427 (S): C 176.526 176.526 175.456 1.070 RESID 427 (S): CA 60.650 60.650 60.066 0.584 RESID 427 (S): CB 62.213 62.213 62.594 -0.381 RESID 427 (S): H 8.115 8.115 8.494 -0.379 RESID 428 (L): N 120.408 120.408 120.297 0.111 RESID 428 (L): HA 4.435 4.435 4.373 0.062 RESID 428 (L): C 176.698 176.698 176.269 0.429 RESID 428 (L): CA 55.847 55.847 55.625 0.222 RESID 428 (L): CB 42.586 42.586 42.727 -0.141 RESID 428 (L): H 7.320 7.320 7.694 -0.374 RESID 429 (L): N 117.860 117.860 115.789 2.071 RESID 429 (L): HA 4.995 4.995 4.759 0.236 RESID 429 (L): C 178.320 178.320 177.083 1.237 RESID 429 (L): CA 52.672 52.672 53.846 -1.175 RESID 429 (L): CB 43.039 43.039 42.251 0.788 RESID 429 (L): H 7.325 7.325 7.735 -0.410 RESID 430 (S): N 112.664 112.664 117.265 -4.601 RESID 430 (S): HA 4.259 4.259 4.509 -0.250 RESID 430 (S): C 175.288 175.288 176.075 -0.787 RESID 430 (S): CA 61.247 61.247 60.606 0.641 RESID 430 (S): CB 64.058 64.058 62.795 1.263 RESID 430 (S): H 6.990 6.990 8.235 -1.245 RESID 431 (Y): N 125.624 125.624 118.908 6.716 RESID 431 (Y): HA 4.060 4.060 4.131 -0.071 RESID 431 (Y): C 176.064 176.064 175.160 0.904 RESID 431 (Y): CA 61.449 61.449 60.556 0.893 RESID 431 (Y): CB 38.282 38.282 38.580 -0.298 RESID 431 (Y): H 10.433 10.433 7.876 2.557 RESID 432 (F): N 113.203 113.203 113.520 -0.317 RESID 432 (F): HA 4.314 4.314 4.506 -0.192 RESID 432 (F): C 173.901 173.901 175.841 -1.940 RESID 432 (F): CA 59.810 59.810 59.834 -0.024 RESID 432 (F): CB 43.249 43.249 40.923 2.326 RESID 432 (F): H 7.955 7.955 7.794 0.161 N HA C CA CB H RESID 348 (K): -0.164 -0.072 0.681 0.827 0.007 -0.272 RESID 349 (A): 0.140 -0.084 0.254 0.351 0.142 -0.041 RESID 350 (A): 0.830 0.113 -0.838 -0.192 0.231 -0.402 RESID 351 (K): 0.697 0.274 -0.313 0.111 0.437 0.305 RESID 352 (K): -0.890 -0.052 0.704 0.720 0.110 0.379 RESID 353 (K): 0.883 0.011 0.287 0.281 -0.083 -0.231 RESID 354 (N): 1.741 0.073 -0.250 0.474 -0.121 0.003 RESID 355 (K): -0.367 -0.058 -0.557 1.510 0.726 0.707 RESID 356 (R): -1.212 -0.194 -0.436 0.671 0.156 0.316 RESID 357 (A): -2.081 0.122 1.384 -0.051 -0.398 0.007 RESID 358 (I): -0.543 -0.091 1.333 2.337 1.910 -0.562 RESID 359 (R): 0.631 0.004 -0.065 0.274 0.840 1.163 RESID 360 (N): -1.305 0.069 -0.612 -1.830 0.009 0.626 RESID 361 (S): -0.636 -0.194 0.207 0.320 0.780 -0.197 RESID 362 (A): 0.900 -0.108 0.623 0.782 0.371 -0.772 RESID 363 (K): 5.132 -1.247 1.248 1.131 -0.832 0.835 RESID 364 (E): 0.641 -0.234 -1.629 0.170 -0.457 -0.127 RESID 365 (A): -0.171 0.211 1.782 -0.354 -0.933 -0.951 RESID 366 (D): 5.228 0.072 0.619 1.503 -1.532 1.027 RESID 367 (Y): -9.208 -1.574 -1.726 3.257 -3.845 -0.497 RESID 368 (F): -5.185 0.454 1.009 -2.332 0.753 -0.209 RESID 369 (G): 0.509 ----- -0.056 0.696 ----- -0.608 RESID 370 (D): 1.235 0.428 -0.017 -0.261 0.187 0.271 RESID 371 (A): -1.508 -0.255 0.667 1.550 -0.454 -0.077 RESID 372 (D): 0.760 -0.154 0.622 0.348 -1.301 0.426 RESID 373 (K): 1.096 0.203 -0.837 -0.388 -0.471 0.332 RESID 374 (A): -0.568 -1.086 -1.477 0.571 -0.236 -0.314 RESID 375 (T): -4.641 0.026 0.914 -1.065 0.125 -0.160 RESID 376 (T): 0.954 0.073 -0.707 -0.681 1.007 -0.097 RESID 377 (I): -1.076 -0.699 -0.221 1.629 0.681 -0.178 RESID 378 (D): -1.885 0.419 1.098 0.041 -0.560 0.273 RESID 379 (E): 1.434 0.116 0.820 0.397 -0.439 0.203 RESID 380 (Q): 1.042 0.106 -0.459 0.883 0.418 -0.153 RESID 381 (V): 1.475 -0.048 0.035 1.105 0.578 1.015 RESID 382 (G): -1.052 ----- -1.441 0.591 ----- 0.636 RESID 383 (L): -2.252 0.206 1.047 0.125 0.463 -0.650 RESID 384 (I): 0.933 -0.157 0.210 0.530 0.471 -0.083 RESID 385 (V): 0.488 -0.024 0.950 1.120 -0.094 0.864 RESID 386 (D): -1.074 0.094 -0.605 -0.314 -0.727 -0.148 RESID 387 (S): 0.089 0.079 -0.461 -0.526 0.715 0.165 RESID 388 (L): 0.739 0.143 2.186 0.564 -0.753 -0.230 RESID 389 (N): 8.504 -0.151 -0.162 0.345 -3.081 1.580 RESID 390 (D): -2.335 0.054 1.122 1.403 -0.239 -0.378 RESID 391 (E): 0.908 -0.092 0.458 1.049 -0.287 -0.377 RESID 392 (E): 1.761 -0.024 1.589 -0.130 1.530 0.758 RESID 393 (L): 2.105 -0.221 -1.511 0.779 0.658 0.327 RESID 394 (V): -0.280 -0.197 0.064 0.743 1.264 -1.005 RESID 395 (S): -2.288 0.019 0.968 -0.686 0.067 0.279 RESID 396 (T): 2.938 -0.232 -1.061 2.369 -0.221 0.124 RESID 397 (A): -0.669 -0.012 1.176 0.661 -0.463 -0.190 RESID 398 (D): 0.998 0.032 0.787 0.198 -0.907 0.474 RESID 399 (K): 2.049 -0.053 0.795 1.621 1.931 0.471 RESID 400 (I): 1.560 -0.288 0.006 0.133 0.088 -0.217 RESID 401 (K): 1.756 -0.151 0.122 0.827 0.738 0.075 RESID 402 (A): -3.302 -0.053 0.629 0.467 -0.427 -0.289 RESID 403 (N): -1.826 0.084 -0.137 -1.022 -1.417 0.108 RESID 404 (A): 1.966 -0.137 2.000 1.624 -0.652 0.403 RESID 405 (A): -0.844 0.051 1.410 0.947 -0.704 0.468 RESID 406 (G): 1.683 ----- 0.817 1.044 ----- 0.365 RESID 407 (A): -4.287 -0.067 -0.549 0.769 0.216 -0.311 RESID 408 (K): -1.127 -0.682 -0.031 1.342 -0.515 0.301 RESID 409 (E): -2.030 -0.048 0.985 0.348 0.185 -0.397 RESID 410 (V): -0.229 0.029 1.789 0.803 0.138 -0.037 RESID 411 (L): 0.422 0.176 0.202 -0.058 1.264 0.417 RESID 412 (K): 0.553 0.189 0.153 0.699 0.212 0.196 RESID 413 (E): 1.701 0.001 0.387 0.819 -0.048 0.218 RESID 414 (S): -0.334 -0.321 -0.358 1.166 0.955 0.370 RESID 415 (A): -1.784 0.014 -1.061 -0.039 1.192 0.211 RESID 416 (K): -0.538 -0.082 -0.891 0.761 0.229 -0.071 RESID 417 (T): -2.299 -0.003 0.963 -0.331 0.571 0.402 RESID 418 (I): 1.483 0.085 0.420 -0.312 0.776 -0.541 RESID 419 (V): 1.447 0.049 1.975 0.039 0.867 0.139 RESID 420 (D): 2.610 -0.014 0.119 0.866 -1.119 1.215 RESID 421 (S): -0.814 0.011 0.516 0.951 0.790 -0.255 RESID 422 (G): 1.413 ----- 0.019 -0.574 ----- 0.327 RESID 423 (K): 1.156 -0.134 0.350 1.755 -0.151 -0.292 RESID 424 (L): -4.901 -0.042 0.042 0.717 1.610 -0.575 RESID 425 (P): ----- -0.121 -0.144 -0.930 0.173 ----- RESID 426 (S): -2.085 -0.337 0.370 -0.008 0.342 0.277 RESID 427 (S): -2.085 -0.299 1.070 0.584 -0.381 -0.379 RESID 428 (L): 0.111 0.062 0.429 0.222 -0.141 -0.374 RESID 429 (L): 2.071 0.236 1.237 -1.175 0.788 -0.410 RESID 430 (S): -4.601 -0.250 -0.787 0.641 1.263 -1.245 RESID 431 (Y): 6.716 -0.071 0.904 0.893 -0.298 2.557 RESID 432 (F): -0.317 -0.192 -1.940 -0.024 2.326 0.161 DATA CS_STAT_INFO N RMS: 2.465 ppm Count: 85 Average Difference: 0.022 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 82 Average Difference: 0.081 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 86 Average Difference: -0.259 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 86 Average Difference: -0.476 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 0.981 ppm Count: 82 Average Difference: -0.057 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 85 Average Difference: -0.085 +/- 0.574 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 117.727 -0.986 RESID 347 (S): HA 4.355 4.355 4.178 0.177 RESID 347 (S): C 176.272 176.272 176.559 -0.287 RESID 347 (S): CA 59.651 59.651 60.984 -1.333 RESID 347 (S): CB 63.231 63.231 63.354 -0.123 RESID 347 (S): H 8.311 8.311 8.629 -0.318 RESID 348 (K): N 124.398 124.398 120.347 4.051 RESID 348 (K): HA 4.142 4.142 4.164 -0.022 RESID 348 (K): C 178.743 178.743 179.090 -0.347 RESID 348 (K): CA 59.304 59.304 58.383 0.921 RESID 348 (K): CB 32.301 32.301 31.674 0.627 RESID 348 (K): H 8.611 8.611 8.407 0.204 RESID 349 (A): N 122.494 122.494 121.551 0.943 RESID 349 (A): HA 4.137 4.137 4.346 -0.209 RESID 349 (A): C 179.869 179.869 179.369 0.500 RESID 349 (A): CA 54.811 54.811 54.255 0.556 RESID 349 (A): CB 18.284 18.284 18.204 0.080 RESID 349 (A): H 8.245 8.245 8.097 0.148 RESID 350 (A): N 121.576 121.576 121.726 -0.150 RESID 350 (A): HA 4.136 4.136 3.970 0.166 RESID 350 (A): C 178.743 178.743 179.340 -0.597 RESID 350 (A): CA 54.632 54.632 55.406 -0.773 RESID 350 (A): CB 18.299 18.299 18.368 -0.069 RESID 350 (A): H 8.014 8.014 8.249 -0.235 RESID 351 (K): N 119.618 119.618 117.918 1.700 RESID 351 (K): HA 4.196 4.196 4.333 -0.137 RESID 351 (K): C 178.485 178.485 179.045 -0.560 RESID 351 (K): CA 60.014 60.014 59.099 0.915 RESID 351 (K): CB 32.511 32.511 31.857 0.654 RESID 351 (K): H 7.831 7.831 7.676 0.154 RESID 352 (K): N 118.080 118.080 119.542 -1.462 RESID 352 (K): HA 3.958 3.958 4.022 -0.064 RESID 352 (K): C 179.564 179.564 179.010 0.554 RESID 352 (K): CA 60.092 60.092 59.456 0.636 RESID 352 (K): CB 32.550 32.550 32.227 0.323 RESID 352 (K): H 7.905 7.905 7.540 0.365 RESID 353 (K): N 119.878 119.878 119.773 0.105 RESID 353 (K): HA 4.023 4.023 4.021 0.002 RESID 353 (K): C 179.270 179.270 178.710 0.560 RESID 353 (K): CA 59.806 59.806 58.703 1.103 RESID 353 (K): CB 32.324 32.324 32.048 0.276 RESID 353 (K): H 7.934 7.934 8.093 -0.159 RESID 354 (N): N 119.780 119.780 118.538 1.242 RESID 354 (N): HA 4.557 4.557 4.327 0.230 RESID 354 (N): C 177.395 177.395 177.544 -0.149 RESID 354 (N): CA 56.167 56.167 56.803 -0.637 RESID 354 (N): CB 37.928 37.928 38.417 -0.489 RESID 354 (N): H 8.524 8.524 8.595 -0.071 RESID 355 (K): N 118.850 118.850 119.798 -0.948 RESID 355 (K): HA 3.820 3.820 3.851 -0.031 RESID 355 (K): C 178.266 178.266 178.853 -0.587 RESID 355 (K): CA 61.698 61.698 59.946 1.752 RESID 355 (K): CB 33.000 33.000 32.261 0.739 RESID 355 (K): H 8.599 8.599 8.150 0.449 RESID 356 (R): N 118.226 118.226 119.453 -1.227 RESID 356 (R): HA 3.940 3.940 4.056 -0.116 RESID 356 (R): C 177.676 177.676 178.423 -0.747 RESID 356 (R): CA 59.316 59.316 59.081 0.235 RESID 356 (R): CB 30.266 30.266 30.295 -0.029 RESID 356 (R): H 7.809 7.809 7.988 -0.179 RESID 357 (A): N 120.780 120.780 122.319 -1.539 RESID 357 (A): HA 4.104 4.104 4.060 0.044 RESID 357 (A): C 181.157 181.157 179.749 1.408 RESID 357 (A): CA 55.118 55.118 55.011 0.107 RESID 357 (A): CB 18.064 18.064 18.566 -0.502 RESID 357 (A): H 8.155 8.155 8.252 -0.097 RESID 358 (I): N 116.468 116.468 118.138 -1.670 RESID 358 (I): HA 3.590 3.590 3.555 0.035 RESID 358 (I): C 179.458 179.458 178.212 1.246 RESID 358 (I): CA 65.775 65.775 65.200 0.576 RESID 358 (I): CB 38.592 38.592 37.640 0.952 RESID 358 (I): H 7.929 7.929 8.506 -0.577 RESID 359 (R): N 119.937 119.937 119.302 0.635 RESID 359 (R): HA 3.998 3.998 4.037 -0.039 RESID 359 (R): C 179.124 179.124 179.133 -0.009 RESID 359 (R): CA 60.029 60.029 59.704 0.325 RESID 359 (R): CB 30.576 30.576 29.966 0.610 RESID 359 (R): H 8.672 8.672 7.631 1.041 RESID 360 (N): N 116.359 116.359 118.124 -1.765 RESID 360 (N): HA 4.575 4.575 4.473 0.102 RESID 360 (N): C 175.723 175.723 176.418 -0.695 RESID 360 (N): CA 54.215 54.215 56.299 -2.084 RESID 360 (N): CB 38.575 38.575 38.474 0.101 RESID 360 (N): H 8.454 8.454 8.410 0.044 RESID 361 (S): N 115.734 115.734 116.170 -0.436 RESID 361 (S): HA 3.995 3.995 4.196 -0.201 RESID 361 (S): C 176.129 176.129 175.836 0.293 RESID 361 (S): CA 62.349 62.349 61.968 0.381 RESID 361 (S): CB 63.664 63.664 62.879 0.785 RESID 361 (S): H 7.617 7.617 7.560 0.057 RESID 362 (A): N 124.421 124.421 123.714 0.707 RESID 362 (A): HA 3.770 3.770 3.741 0.029 RESID 362 (A): C 178.482 178.482 177.368 1.114 RESID 362 (A): CA 54.821 54.821 54.027 0.794 RESID 362 (A): CB 18.347 18.347 18.067 0.280 RESID 362 (A): H 6.868 6.868 7.485 -0.617 RESID 363 (K): N 122.319 122.319 117.086 5.233 RESID 363 (K): HA 2.913 2.913 4.077 -1.164 RESID 363 (K): C 180.669 180.669 179.389 1.280 RESID 363 (K): CA 59.567 59.567 58.880 0.687 RESID 363 (K): CB 31.563 31.563 32.577 -1.014 RESID 363 (K): H 8.317 8.317 7.253 1.064 RESID 364 (E): N 118.666 118.666 118.866 -0.200 RESID 364 (E): HA 4.015 4.015 4.155 -0.140 RESID 364 (E): C 176.609 176.609 178.094 -1.485 RESID 364 (E): CA 58.674 58.674 58.505 0.168 RESID 364 (E): CB 29.058 29.058 29.885 -0.827 RESID 364 (E): H 7.935 7.935 8.276 -0.341 RESID 365 (A): N 121.145 121.145 119.366 1.779 RESID 365 (A): HA 4.663 4.663 4.564 0.099 RESID 365 (A): C 177.688 177.688 175.706 1.982 RESID 365 (A): CA 50.931 50.931 50.879 0.052 RESID 365 (A): CB 18.566 18.566 19.733 -1.167 RESID 365 (A): H 7.049 7.049 7.841 -0.792 RESID 366 (D): N 121.103 121.103 116.813 4.290 RESID 366 (D): HA 4.338 4.338 4.195 0.143 RESID 366 (D): C 175.644 175.644 174.946 0.698 RESID 366 (D): CA 55.898 55.898 54.519 1.379 RESID 366 (D): CB 39.353 39.353 41.063 -1.710 RESID 366 (D): H 8.099 8.099 7.190 0.909 RESID 367 (Y): N 110.700 110.700 120.509 -9.809 RESID 367 (Y): HA 2.485 2.485 3.953 -1.468 RESID 367 (Y): C 174.307 174.307 176.056 -1.749 RESID 367 (Y): CA 61.064 61.064 58.439 2.625 RESID 367 (Y): CB 34.242 34.242 38.037 -3.795 RESID 367 (Y): H 8.364 8.364 8.778 -0.414 RESID 368 (F): N 111.305 111.305 115.913 -4.608 RESID 368 (F): HA 4.666 4.666 4.209 0.457 RESID 368 (F): C 177.162 177.162 175.936 1.226 RESID 368 (F): CA 56.561 56.561 59.059 -2.498 RESID 368 (F): CB 36.514 36.514 35.691 0.823 RESID 368 (F): H 7.666 7.666 7.864 -0.198 RESID 369 (G): N 106.300 106.300 104.947 1.353 RESID 369 (G): C 174.446 174.446 174.823 -0.377 RESID 369 (G): CA 45.780 45.780 45.049 0.731 RESID 369 (G): H 7.671 7.671 8.125 -0.454 RESID 370 (D): N 122.876 122.876 121.248 1.628 RESID 370 (D): HA 5.323 5.323 4.853 0.470 RESID 370 (D): C 176.360 176.360 176.396 -0.036 RESID 370 (D): CA 53.322 53.322 54.027 -0.705 RESID 370 (D): CB 41.391 41.391 41.088 0.303 RESID 370 (D): H 8.331 8.331 8.112 0.219 RESID 371 (A): N 121.771 121.771 123.253 -1.482 RESID 371 (A): HA 3.600 3.600 3.802 -0.202 RESID 371 (A): C 179.111 179.111 178.971 0.140 RESID 371 (A): CA 56.038 56.038 54.713 1.325 RESID 371 (A): CB 17.942 17.942 18.471 -0.529 RESID 371 (A): H 8.282 8.282 8.362 -0.080 RESID 372 (D): N 116.273 116.273 117.696 -1.423 RESID 372 (D): HA 4.359 4.359 4.381 -0.022 RESID 372 (D): C 177.019 177.019 177.319 -0.300 RESID 372 (D): CA 55.832 55.832 56.782 -0.950 RESID 372 (D): CB 39.190 39.190 40.749 -1.559 RESID 372 (D): H 9.068 9.068 8.732 0.336 RESID 373 (K): N 120.180 120.180 115.753 4.427 RESID 373 (K): HA 4.723 4.723 4.611 0.112 RESID 373 (K): C 175.542 175.542 175.950 -0.408 RESID 373 (K): CA 54.787 54.787 54.828 -0.041 RESID 373 (K): CB 32.179 32.179 31.816 0.363 RESID 373 (K): H 8.050 8.050 7.751 0.299 RESID 374 (A): N 122.498 122.498 123.643 -1.145 RESID 374 (A): HA 3.068 3.068 3.933 -0.865 RESID 374 (A): C 177.781 177.781 179.132 -1.351 RESID 374 (A): CA 56.962 56.962 56.014 0.948 RESID 374 (A): CB 17.855 17.855 18.022 -0.167 RESID 374 (A): H 7.045 7.045 7.401 -0.356 RESID 375 (T): N 108.573 108.573 112.706 -4.133 RESID 375 (T): HA 4.044 4.044 4.022 0.022 RESID 375 (T): C 177.647 177.647 176.472 1.175 RESID 375 (T): CA 66.201 66.201 67.701 -1.500 RESID 375 (T): CB 68.334 68.334 68.051 0.283 RESID 375 (T): H 8.285 8.285 8.307 -0.022 RESID 376 (T): N 120.018 120.018 119.773 0.245 RESID 376 (T): HA 4.147 4.147 4.060 0.087 RESID 376 (T): C 175.499 175.499 176.630 -1.131 RESID 376 (T): CA 66.145 66.145 66.760 -0.615 RESID 376 (T): CB 69.382 69.382 68.359 1.023 RESID 376 (T): H 7.359 7.359 7.374 -0.015 RESID 377 (I): N 122.319 122.319 122.351 -0.032 RESID 377 (I): HA 3.168 3.168 3.614 -0.446 RESID 377 (I): C 177.879 177.879 177.486 0.393 RESID 377 (I): CA 67.070 67.070 65.919 1.151 RESID 377 (I): CB 38.257 38.257 37.751 0.506 RESID 377 (I): H 8.346 8.346 8.551 -0.205 RESID 378 (D): N 117.696 117.696 120.426 -2.730 RESID 378 (D): HA 4.739 4.739 4.356 0.383 RESID 378 (D): C 180.094 180.094 178.534 1.560 RESID 378 (D): CA 58.044 58.044 57.981 0.063 RESID 378 (D): CB 39.648 39.648 40.853 -1.205 RESID 378 (D): H 8.991 8.991 8.460 0.531 RESID 379 (E): N 121.956 121.956 119.567 2.389 RESID 379 (E): HA 4.174 4.174 3.952 0.222 RESID 379 (E): C 179.679 179.679 179.324 0.355 RESID 379 (E): CA 59.572 59.572 59.564 0.008 RESID 379 (E): CB 29.324 29.324 29.629 -0.305 RESID 379 (E): H 7.946 7.946 8.429 -0.483 RESID 380 (Q): N 120.733 120.733 119.173 1.560 RESID 380 (Q): HA 4.171 4.171 4.127 0.044 RESID 380 (Q): C 178.288 178.288 178.723 -0.435 RESID 380 (Q): CA 59.994 59.994 59.139 0.855 RESID 380 (Q): CB 29.566 29.566 29.239 0.327 RESID 380 (Q): H 8.357 8.357 7.854 0.503 RESID 381 (V): N 120.353 120.353 119.720 0.633 RESID 381 (V): HA 3.536 3.536 3.563 -0.027 RESID 381 (V): C 178.220 178.220 178.278 -0.058 RESID 381 (V): CA 67.557 67.557 66.472 1.085 RESID 381 (V): CB 31.349 31.349 30.674 0.675 RESID 381 (V): H 9.484 9.484 8.686 0.798 RESID 382 (G): N 106.926 106.926 108.031 -1.105 RESID 382 (G): C 174.843 174.843 176.343 -1.500 RESID 382 (G): CA 47.694 47.694 47.291 0.403 RESID 382 (G): H 8.169 8.169 8.379 -0.210 RESID 383 (L): N 120.610 120.610 122.839 -2.229 RESID 383 (L): HA 4.151 4.151 3.976 0.175 RESID 383 (L): C 180.087 180.087 178.878 1.209 RESID 383 (L): CA 57.974 57.974 57.510 0.464 RESID 383 (L): CB 42.125 42.125 41.819 0.306 RESID 383 (L): H 7.568 7.568 8.024 -0.456 RESID 384 (I): N 120.213 120.213 119.698 0.515 RESID 384 (I): HA 3.416 3.416 3.560 -0.144 RESID 384 (I): C 178.310 178.310 178.020 0.290 RESID 384 (I): CA 66.069 66.069 65.671 0.398 RESID 384 (I): CB 38.233 38.233 37.659 0.574 RESID 384 (I): H 8.057 8.057 8.227 -0.170 RESID 385 (V): N 115.546 115.546 114.740 0.806 RESID 385 (V): HA 3.560 3.560 3.639 -0.079 RESID 385 (V): C 177.921 177.921 176.671 1.250 RESID 385 (V): CA 66.702 66.702 65.476 1.226 RESID 385 (V): CB 31.565 31.565 31.682 -0.117 RESID 385 (V): H 8.672 8.672 8.160 0.512 RESID 386 (D): N 117.831 117.831 118.459 -0.628 RESID 386 (D): HA 4.571 4.571 4.519 0.052 RESID 386 (D): C 177.238 177.238 177.809 -0.571 RESID 386 (D): CA 56.184 56.184 56.345 -0.161 RESID 386 (D): CB 40.632 40.632 41.728 -1.096 RESID 386 (D): H 7.988 7.988 7.724 0.264 RESID 387 (S): N 114.761 114.761 113.926 0.835 RESID 387 (S): HA 4.577 4.577 4.338 0.239 RESID 387 (S): C 173.645 173.645 175.221 -1.576 RESID 387 (S): CA 59.694 59.694 60.158 -0.464 RESID 387 (S): CB 64.588 64.588 63.723 0.865 RESID 387 (S): H 7.755 7.755 7.974 -0.219 RESID 388 (L): N 121.610 121.610 120.660 0.950 RESID 388 (L): HA 4.506 4.506 4.226 0.280 RESID 388 (L): C 177.071 177.071 175.314 1.757 RESID 388 (L): CA 54.490 54.490 54.653 -0.163 RESID 388 (L): CB 42.414 42.414 42.660 -0.246 RESID 388 (L): H 7.083 7.083 7.663 -0.580 RESID 389 (N): N 122.154 122.154 116.014 6.140 RESID 389 (N): HA 4.748 4.748 4.816 -0.068 RESID 389 (N): C 175.144 175.144 175.489 -0.345 RESID 389 (N): CA 51.898 51.898 51.634 0.264 RESID 389 (N): CB 37.762 37.762 40.146 -2.384 RESID 389 (N): H 9.587 9.587 8.072 1.515 RESID 390 (D): N 116.882 116.882 119.898 -3.016 RESID 390 (D): HA 4.288 4.288 4.232 0.056 RESID 390 (D): C 178.601 178.601 178.025 0.576 RESID 390 (D): CA 58.992 58.992 58.515 0.477 RESID 390 (D): CB 40.168 40.168 40.669 -0.501 RESID 390 (D): H 8.504 8.504 8.877 -0.373 RESID 391 (E): N 119.807 119.807 117.869 1.938 RESID 391 (E): HA 4.048 4.048 4.060 -0.012 RESID 391 (E): C 179.549 179.549 178.693 0.856 RESID 391 (E): CA 59.943 59.943 59.180 0.763 RESID 391 (E): CB 29.119 29.119 29.137 -0.018 RESID 391 (E): H 8.318 8.318 8.719 -0.401 RESID 392 (E): N 121.747 121.747 120.007 1.740 RESID 392 (E): HA 4.151 4.151 4.161 -0.010 RESID 392 (E): C 180.544 180.544 179.098 1.446 RESID 392 (E): CA 58.307 58.307 58.306 0.001 RESID 392 (E): CB 30.933 30.933 29.147 1.786 RESID 392 (E): H 8.709 8.709 7.712 0.997 RESID 393 (L): N 123.523 123.523 120.401 3.122 RESID 393 (L): HA 3.923 3.923 4.006 -0.083 RESID 393 (L): C 178.151 178.151 179.382 -1.231 RESID 393 (L): CA 58.642 58.642 58.019 0.623 RESID 393 (L): CB 42.304 42.304 41.439 0.865 RESID 393 (L): H 8.930 8.930 8.164 0.766 RESID 394 (V): N 118.071 118.071 118.534 -0.463 RESID 394 (V): HA 3.527 3.527 3.466 0.061 RESID 394 (V): C 177.701 177.701 178.253 -0.552 RESID 394 (V): CA 66.494 66.494 66.842 -0.348 RESID 394 (V): CB 32.103 32.103 31.308 0.795 RESID 394 (V): H 7.304 7.304 7.433 -0.129 RESID 395 (S): N 112.686 112.686 115.644 -2.958 RESID 395 (S): HA 4.238 4.238 4.186 0.052 RESID 395 (S): C 177.618 177.618 177.020 0.598 RESID 395 (S): CA 61.410 61.410 62.291 -0.881 RESID 395 (S): CB 63.002 63.002 62.900 0.102 RESID 395 (S): H 7.906 7.906 7.750 0.156 RESID 396 (T): N 118.003 118.003 115.100 2.903 RESID 396 (T): HA 3.767 3.767 4.011 -0.244 RESID 396 (T): C 175.404 175.404 176.550 -1.146 RESID 396 (T): CA 67.763 67.763 65.762 2.001 RESID 396 (T): CB 68.498 68.498 68.717 -0.219 RESID 396 (T): H 8.511 8.511 8.446 0.065 RESID 397 (A): N 123.373 123.373 124.349 -0.976 RESID 397 (A): HA 3.857 3.857 3.926 -0.069 RESID 397 (A): C 180.173 180.173 179.031 1.142 RESID 397 (A): CA 56.079 56.079 55.040 1.039 RESID 397 (A): CB 17.767 17.767 18.243 -0.476 RESID 397 (A): H 8.268 8.268 7.798 0.470 RESID 398 (D): N 118.963 118.963 118.684 0.279 RESID 398 (D): HA 4.382 4.382 4.303 0.079 RESID 398 (D): C 179.471 179.471 178.695 0.776 RESID 398 (D): CA 57.692 57.692 57.437 0.255 RESID 398 (D): CB 40.015 40.015 40.916 -0.901 RESID 398 (D): H 8.585 8.585 8.269 0.316 RESID 399 (K): N 120.591 120.591 118.586 2.005 RESID 399 (K): HA 4.050 4.050 4.048 0.002 RESID 399 (K): C 180.082 180.082 179.277 0.805 RESID 399 (K): CA 60.001 60.001 59.068 0.933 RESID 399 (K): CB 34.080 34.080 32.494 1.586 RESID 399 (K): H 8.003 8.003 7.929 0.074 RESID 400 (I): N 120.602 120.602 119.886 0.716 RESID 400 (I): HA 3.687 3.687 3.917 -0.231 RESID 400 (I): C 177.770 177.770 177.941 -0.171 RESID 400 (I): CA 64.860 64.860 64.585 0.275 RESID 400 (I): CB 38.253 38.253 37.873 0.380 RESID 400 (I): H 7.877 7.877 7.780 0.097 RESID 401 (K): N 120.036 120.036 118.840 1.196 RESID 401 (K): HA 4.032 4.032 4.117 -0.085 RESID 401 (K): C 178.423 178.423 178.395 0.028 RESID 401 (K): CA 58.735 58.735 58.322 0.413 RESID 401 (K): CB 32.325 32.325 31.630 0.695 RESID 401 (K): H 8.260 8.260 7.740 0.520 RESID 402 (A): N 118.655 118.655 120.746 -2.091 RESID 402 (A): HA 4.205 4.205 4.263 -0.058 RESID 402 (A): C 177.949 177.949 177.784 0.165 RESID 402 (A): CA 53.673 53.673 53.502 0.171 RESID 402 (A): CB 19.018 19.018 19.531 -0.513 RESID 402 (A): H 7.564 7.564 7.495 0.069 RESID 403 (N): N 113.964 113.964 116.276 -2.312 RESID 403 (N): HA 4.841 4.841 4.795 0.046 RESID 403 (N): C 174.866 174.866 174.807 0.059 RESID 403 (N): CA 52.485 52.485 53.228 -0.743 RESID 403 (N): CB 37.659 37.659 39.192 -1.533 RESID 403 (N): H 7.397 7.397 7.597 -0.200 RESID 404 (A): N 131.057 131.057 127.592 3.465 RESID 404 (A): HA 4.160 4.160 4.347 -0.187 RESID 404 (A): C 180.575 180.575 178.622 1.953 RESID 404 (A): CA 56.271 56.271 54.525 1.746 RESID 404 (A): CB 18.357 18.357 18.930 -0.573 RESID 404 (A): H 9.143 9.143 8.737 0.406 RESID 405 (A): N 117.862 117.862 119.755 -1.893 RESID 405 (A): HA 4.362 4.362 4.172 0.190 RESID 405 (A): C 179.218 179.218 178.074 1.144 RESID 405 (A): CA 53.931 53.931 53.542 0.389 RESID 405 (A): CB 18.226 18.226 18.853 -0.627 RESID 405 (A): H 8.315 8.315 8.099 0.216 RESID 406 (G): N 106.895 106.895 105.365 1.530 RESID 406 (G): C 175.175 175.175 174.281 0.894 RESID 406 (G): CA 45.363 45.363 43.859 1.504 RESID 406 (G): H 7.908 7.908 7.563 0.345 RESID 407 (A): N 120.775 120.775 124.675 -3.900 RESID 407 (A): HA 3.971 3.971 4.046 -0.075 RESID 407 (A): C 177.879 177.879 178.635 -0.756 RESID 407 (A): CA 56.076 56.076 55.617 0.459 RESID 407 (A): CB 19.120 19.120 18.996 0.124 RESID 407 (A): H 7.574 7.574 7.773 -0.199 RESID 408 (K): N 117.628 117.628 119.619 -1.991 RESID 408 (K): HA 3.352 3.352 3.906 -0.554 RESID 408 (K): C 178.064 178.064 178.006 0.058 RESID 408 (K): CA 61.404 61.404 59.609 1.795 RESID 408 (K): CB 31.311 31.311 31.427 -0.116 RESID 408 (K): H 8.755 8.755 8.479 0.276 RESID 409 (E): N 116.005 116.005 118.739 -2.734 RESID 409 (E): HA 3.994 3.994 4.095 -0.101 RESID 409 (E): C 179.508 179.508 178.829 0.679 RESID 409 (E): CA 59.300 59.300 59.078 0.222 RESID 409 (E): CB 28.978 28.978 28.744 0.235 RESID 409 (E): H 7.708 7.708 8.085 -0.377 RESID 410 (V): N 120.216 120.216 120.489 -0.273 RESID 410 (V): HA 3.786 3.786 3.780 0.006 RESID 410 (V): C 179.087 179.087 177.654 1.433 RESID 410 (V): CA 66.066 66.066 66.108 -0.042 RESID 410 (V): CB 32.060 32.060 31.613 0.447 RESID 410 (V): H 7.494 7.494 7.603 -0.109 RESID 411 (L): N 121.293 121.293 121.682 -0.389 RESID 411 (L): HA 3.871 3.871 3.944 -0.073 RESID 411 (L): C 178.844 178.844 179.396 -0.552 RESID 411 (L): CA 58.100 58.100 57.684 0.416 RESID 411 (L): CB 42.047 42.047 40.997 1.050 RESID 411 (L): H 8.371 8.371 8.039 0.332 RESID 412 (K): N 119.536 119.536 118.645 0.891 RESID 412 (K): HA 4.206 4.206 4.095 0.111 RESID 412 (K): C 179.347 179.347 179.004 0.343 RESID 412 (K): CA 60.924 60.924 59.938 0.986 RESID 412 (K): CB 32.216 32.216 32.046 0.170 RESID 412 (K): H 8.818 8.818 8.766 0.052 RESID 413 (E): N 120.780 120.780 120.463 0.317 RESID 413 (E): HA 4.127 4.127 4.004 0.123 RESID 413 (E): C 179.469 179.469 178.536 0.933 RESID 413 (E): CA 59.720 59.720 59.591 0.129 RESID 413 (E): CB 29.021 29.021 29.361 -0.340 RESID 413 (E): H 7.882 7.882 7.750 0.132 RESID 414 (S): N 116.823 116.823 115.872 0.951 RESID 414 (S): HA 3.765 3.765 4.149 -0.384 RESID 414 (S): C 176.091 176.091 176.718 -0.627 RESID 414 (S): CA 63.550 63.550 61.918 1.632 RESID 414 (S): CB 63.718 63.718 62.867 0.851 RESID 414 (S): H 8.296 8.296 8.132 0.164 RESID 415 (A): N 123.230 123.230 125.956 -2.726 RESID 415 (A): HA 3.831 3.831 3.870 -0.039 RESID 415 (A): C 177.963 177.963 179.498 -1.535 RESID 415 (A): CA 55.415 55.415 55.413 0.002 RESID 415 (A): CB 19.432 19.432 18.396 1.036 RESID 415 (A): H 8.805 8.805 8.337 0.468 RESID 416 (K): N 117.753 117.753 116.540 1.213 RESID 416 (K): HA 3.972 3.972 4.122 -0.150 RESID 416 (K): C 178.198 178.198 179.250 -1.052 RESID 416 (K): CA 59.817 59.817 58.858 0.959 RESID 416 (K): CB 32.247 32.247 31.795 0.452 RESID 416 (K): H 8.085 8.085 8.357 -0.272 RESID 417 (T): N 114.597 114.597 116.742 -2.145 RESID 417 (T): HA 4.075 4.075 4.181 -0.106 RESID 417 (T): C 177.541 177.541 176.242 1.299 RESID 417 (T): CA 66.473 66.473 66.172 0.301 RESID 417 (T): CB 69.070 69.070 68.421 0.649 RESID 417 (T): H 7.923 7.923 7.202 0.721 RESID 418 (I): N 124.160 124.160 122.991 1.169 RESID 418 (I): HA 3.662 3.662 3.714 -0.052 RESID 418 (I): C 178.114 178.114 177.669 0.445 RESID 418 (I): CA 65.626 65.626 66.220 -0.594 RESID 418 (I): CB 38.297 38.297 37.688 0.609 RESID 418 (I): H 7.984 7.984 8.381 -0.397 RESID 419 (V): N 121.566 121.566 120.081 1.485 RESID 419 (V): HA 4.156 4.156 4.101 0.055 RESID 419 (V): C 181.424 181.424 178.265 3.159 RESID 419 (V): CA 65.808 65.808 65.219 0.589 RESID 419 (V): CB 31.892 31.892 32.133 -0.241 RESID 419 (V): H 8.551 8.551 7.959 0.592 RESID 420 (D): N 123.788 123.788 120.752 3.036 RESID 420 (D): HA 4.477 4.477 4.545 -0.068 RESID 420 (D): C 178.220 178.220 177.002 1.218 RESID 420 (D): CA 57.548 57.548 56.260 1.288 RESID 420 (D): CB 39.850 39.850 40.826 -0.976 RESID 420 (D): H 9.354 9.354 7.990 1.364 RESID 421 (S): N 111.960 111.960 112.664 -0.704 RESID 421 (S): HA 4.526 4.526 4.636 -0.110 RESID 421 (S): C 175.345 175.345 174.172 1.173 RESID 421 (S): CA 59.433 59.433 57.953 1.480 RESID 421 (S): CB 64.264 64.264 64.271 -0.007 RESID 421 (S): H 7.862 7.862 7.301 0.561 RESID 422 (G): N 110.240 110.240 109.594 0.646 RESID 422 (G): C 175.158 175.158 175.484 -0.326 RESID 422 (G): CA 45.606 45.606 46.357 -0.751 RESID 422 (G): H 8.063 8.063 7.626 0.437 RESID 423 (K): N 120.213 120.213 118.743 1.470 RESID 423 (K): HA 4.083 4.083 4.235 -0.152 RESID 423 (K): C 176.681 176.681 176.967 -0.286 RESID 423 (K): CA 59.417 59.417 57.452 1.965 RESID 423 (K): CB 33.453 33.453 33.233 0.219 RESID 423 (K): H 7.992 7.992 8.314 -0.322 RESID 424 (L): N 114.357 114.357 119.847 -5.490 RESID 424 (L): HA 4.848 4.848 4.807 0.041 RESID 424 (L): C 174.161 174.161 174.107 0.054 RESID 424 (L): CA 52.225 52.225 51.848 0.377 RESID 424 (L): CB 46.075 46.075 44.061 2.014 RESID 424 (L): H 6.865 6.865 7.282 -0.417 RESID 425 (P): HA 4.650 4.650 4.713 -0.063 RESID 425 (P): C 177.559 177.559 178.001 -0.442 RESID 425 (P): CA 61.643 61.643 62.483 -0.840 RESID 425 (P): CB 32.422 32.422 32.633 -0.211 RESID 426 (S): N 117.043 117.043 116.812 0.231 RESID 426 (S): HA 3.824 3.824 4.074 -0.250 RESID 426 (S): C 177.202 177.202 176.325 0.877 RESID 426 (S): CA 61.708 61.708 61.134 0.574 RESID 426 (S): CB 62.706 62.706 62.970 -0.264 RESID 426 (S): H 8.999 8.999 8.780 0.219 RESID 427 (S): N 114.761 114.761 115.797 -1.036 RESID 427 (S): HA 4.112 4.112 4.277 -0.165 RESID 427 (S): C 176.526 176.526 176.360 0.166 RESID 427 (S): CA 60.650 60.650 61.080 -0.430 RESID 427 (S): CB 62.213 62.213 62.955 -0.742 RESID 427 (S): H 8.115 8.115 8.225 -0.110 RESID 428 (L): N 120.408 120.408 119.568 0.840 RESID 428 (L): HA 4.435 4.435 4.290 0.144 RESID 428 (L): C 176.698 176.698 175.975 0.723 RESID 428 (L): CA 55.847 55.847 55.915 -0.068 RESID 428 (L): CB 42.586 42.586 42.532 0.054 RESID 428 (L): H 7.320 7.320 7.702 -0.382 RESID 429 (L): N 117.860 117.860 116.390 1.470 RESID 429 (L): HA 4.995 4.995 4.849 0.146 RESID 429 (L): C 178.320 178.320 176.837 1.483 RESID 429 (L): CA 52.672 52.672 53.496 -0.824 RESID 429 (L): CB 43.039 43.039 40.929 2.110 RESID 429 (L): H 7.325 7.325 7.388 -0.063 RESID 430 (S): N 112.664 112.664 116.578 -3.914 RESID 430 (S): HA 4.259 4.259 4.302 -0.043 RESID 430 (S): C 175.288 175.288 175.140 0.148 RESID 430 (S): CA 61.247 61.247 60.856 0.391 RESID 430 (S): CB 64.058 64.058 63.114 0.945 RESID 430 (S): H 6.990 6.990 8.178 -1.188 RESID 431 (Y): N 125.624 125.624 121.099 4.525 RESID 431 (Y): HA 4.060 4.060 4.224 -0.164 RESID 431 (Y): C 176.064 176.064 175.528 0.536 RESID 431 (Y): CA 61.449 61.449 60.783 0.666 RESID 431 (Y): CB 38.282 38.282 39.552 -1.270 RESID 431 (Y): H 10.433 10.433 8.316 2.117 RESID 432 (F): N 113.203 113.203 114.845 -1.642 RESID 432 (F): HA 4.314 4.314 4.437 -0.123 RESID 432 (F): C 173.901 173.901 175.947 -2.046 RESID 432 (F): CA 59.810 59.810 59.861 -0.051 RESID 432 (F): CB 43.249 43.249 40.235 3.014 RESID 432 (F): H 7.955 7.955 7.760 0.195 N HA C CA CB H RESID 348 (K): 4.051 -0.022 -0.347 0.921 0.627 0.204 RESID 349 (A): 0.943 -0.209 0.500 0.556 0.080 0.148 RESID 350 (A): -0.150 0.166 -0.597 -0.773 -0.069 -0.235 RESID 351 (K): 1.700 -0.137 -0.560 0.915 0.654 0.154 RESID 352 (K): -1.462 -0.064 0.554 0.636 0.323 0.365 RESID 353 (K): 0.105 0.002 0.560 1.103 0.276 -0.159 RESID 354 (N): 1.242 0.230 -0.149 -0.637 -0.489 -0.071 RESID 355 (K): -0.948 -0.031 -0.587 1.752 0.739 0.449 RESID 356 (R): -1.227 -0.116 -0.747 0.235 -0.029 -0.179 RESID 357 (A): -1.539 0.044 1.408 0.107 -0.502 -0.097 RESID 358 (I): -1.670 0.035 1.246 0.576 0.952 -0.577 RESID 359 (R): 0.635 -0.039 -0.009 0.325 0.610 1.041 RESID 360 (N): -1.765 0.102 -0.695 -2.084 0.101 0.044 RESID 361 (S): -0.436 -0.201 0.293 0.381 0.785 0.057 RESID 362 (A): 0.707 0.029 1.114 0.794 0.280 -0.617 RESID 363 (K): 5.233 -1.164 1.280 0.687 -1.014 1.064 RESID 364 (E): -0.200 -0.140 -1.485 0.168 -0.827 -0.341 RESID 365 (A): 1.779 0.099 1.982 0.052 -1.167 -0.792 RESID 366 (D): 4.290 0.143 0.698 1.379 -1.710 0.909 RESID 367 (Y): -9.809 -1.468 -1.749 2.625 -3.795 -0.414 RESID 368 (F): -4.608 0.457 1.226 -2.498 0.823 -0.198 RESID 369 (G): 1.353 ----- -0.377 0.731 ----- -0.454 RESID 370 (D): 1.628 0.470 -0.036 -0.705 0.303 0.219 RESID 371 (A): -1.482 -0.202 0.140 1.325 -0.529 -0.080 RESID 372 (D): -1.423 -0.022 -0.300 -0.950 -1.559 0.336 RESID 373 (K): 4.427 0.112 -0.408 -0.041 0.363 0.299 RESID 374 (A): -1.145 -0.865 -1.351 0.948 -0.167 -0.356 RESID 375 (T): -4.133 0.022 1.175 -1.500 0.283 -0.022 RESID 376 (T): 0.245 0.087 -1.131 -0.615 1.023 -0.015 RESID 377 (I): -0.032 -0.446 0.393 1.151 0.506 -0.205 RESID 378 (D): -2.730 0.383 1.560 0.063 -1.205 0.531 RESID 379 (E): 2.389 0.222 0.355 0.008 -0.305 -0.483 RESID 380 (Q): 1.560 0.044 -0.435 0.855 0.327 0.503 RESID 381 (V): 0.633 -0.027 -0.058 1.085 0.675 0.798 RESID 382 (G): -1.105 ----- -1.500 0.403 ----- -0.210 RESID 383 (L): -2.229 0.175 1.209 0.464 0.306 -0.456 RESID 384 (I): 0.515 -0.144 0.290 0.398 0.574 -0.170 RESID 385 (V): 0.806 -0.079 1.250 1.226 -0.117 0.512 RESID 386 (D): -0.628 0.052 -0.571 -0.161 -1.096 0.264 RESID 387 (S): 0.835 0.239 -1.576 -0.464 0.865 -0.219 RESID 388 (L): 0.950 0.280 1.757 -0.163 -0.246 -0.580 RESID 389 (N): 6.140 -0.068 -0.345 0.264 -2.384 1.515 RESID 390 (D): -3.016 0.056 0.576 0.477 -0.501 -0.373 RESID 391 (E): 1.938 -0.012 0.856 0.763 -0.018 -0.401 RESID 392 (E): 1.740 -0.010 1.446 0.001 1.786 0.997 RESID 393 (L): 3.122 -0.083 -1.231 0.623 0.865 0.766 RESID 394 (V): -0.463 0.061 -0.552 -0.348 0.795 -0.129 RESID 395 (S): -2.958 0.052 0.598 -0.881 0.102 0.156 RESID 396 (T): 2.903 -0.244 -1.146 2.001 -0.219 0.065 RESID 397 (A): -0.976 -0.069 1.142 1.039 -0.476 0.470 RESID 398 (D): 0.279 0.079 0.776 0.255 -0.901 0.316 RESID 399 (K): 2.005 0.002 0.805 0.933 1.586 0.074 RESID 400 (I): 0.716 -0.231 -0.171 0.275 0.380 0.097 RESID 401 (K): 1.196 -0.085 0.028 0.413 0.695 0.520 RESID 402 (A): -2.091 -0.058 0.165 0.171 -0.513 0.069 RESID 403 (N): -2.312 0.046 0.059 -0.743 -1.533 -0.200 RESID 404 (A): 3.465 -0.187 1.953 1.746 -0.573 0.406 RESID 405 (A): -1.893 0.190 1.144 0.389 -0.627 0.216 RESID 406 (G): 1.530 ----- 0.894 1.504 ----- 0.345 RESID 407 (A): -3.900 -0.075 -0.756 0.459 0.124 -0.199 RESID 408 (K): -1.991 -0.554 0.058 1.795 -0.116 0.276 RESID 409 (E): -2.734 -0.101 0.679 0.222 0.235 -0.377 RESID 410 (V): -0.273 0.006 1.433 -0.042 0.447 -0.109 RESID 411 (L): -0.389 -0.073 -0.552 0.416 1.050 0.332 RESID 412 (K): 0.891 0.111 0.343 0.986 0.170 0.052 RESID 413 (E): 0.317 0.123 0.933 0.129 -0.340 0.132 RESID 414 (S): 0.951 -0.384 -0.627 1.632 0.851 0.164 RESID 415 (A): -2.726 -0.039 -1.535 0.002 1.036 0.468 RESID 416 (K): 1.213 -0.150 -1.052 0.959 0.452 -0.272 RESID 417 (T): -2.145 -0.106 1.299 0.301 0.649 0.721 RESID 418 (I): 1.169 -0.052 0.445 -0.594 0.609 -0.397 RESID 419 (V): 1.485 0.055 3.159 0.589 -0.241 0.592 RESID 420 (D): 3.036 -0.068 1.218 1.288 -0.976 1.364 RESID 421 (S): -0.704 -0.110 1.173 1.480 -0.007 0.561 RESID 422 (G): 0.646 ----- -0.326 -0.751 ----- 0.437 RESID 423 (K): 1.470 -0.152 -0.286 1.965 0.219 -0.322 RESID 424 (L): -5.490 0.041 0.054 0.377 2.014 -0.417 RESID 425 (P): ----- -0.063 -0.442 -0.840 -0.211 ----- RESID 426 (S): 0.231 -0.250 0.877 0.574 -0.264 0.219 RESID 427 (S): -1.036 -0.165 0.166 -0.430 -0.742 -0.110 RESID 428 (L): 0.840 0.144 0.723 -0.068 0.054 -0.382 RESID 429 (L): 1.470 0.146 1.483 -0.824 2.110 -0.063 RESID 430 (S): -3.914 -0.043 0.148 0.391 0.945 -1.188 RESID 431 (Y): 4.525 -0.164 0.536 0.666 -1.270 2.117 RESID 432 (F): -1.642 -0.123 -2.046 -0.051 3.014 0.195 DATA CS_STAT_INFO N RMS: 2.476 ppm Count: 85 Average Difference: 0.012 +/- 2.490 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 82 Average Difference: 0.054 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 86 Average Difference: -0.211 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 0.951 ppm Count: 86 Average Difference: -0.343 +/- 0.892 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 82 Average Difference: -0.059 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 85 Average Difference: -0.110 +/- 0.524 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 114.098 2.643 RESID 347 (S): HA 4.355 4.355 4.678 -0.323 RESID 347 (S): C 176.272 176.272 174.359 1.913 RESID 347 (S): CA 59.651 59.651 57.629 2.022 RESID 347 (S): CB 63.231 63.231 66.460 -3.229 RESID 347 (S): H 8.311 8.311 7.950 0.361 RESID 348 (K): N 124.398 124.398 123.073 1.325 RESID 348 (K): HA 4.142 4.142 4.225 -0.083 RESID 348 (K): C 178.743 178.743 178.383 0.360 RESID 348 (K): CA 59.304 59.304 58.615 0.689 RESID 348 (K): CB 32.301 32.301 32.236 0.065 RESID 348 (K): H 8.611 8.611 8.667 -0.056 RESID 349 (A): N 122.494 122.494 122.227 0.267 RESID 349 (A): HA 4.137 4.137 4.195 -0.058 RESID 349 (A): C 179.869 179.869 179.695 0.174 RESID 349 (A): CA 54.811 54.811 54.657 0.154 RESID 349 (A): CB 18.284 18.284 17.936 0.348 RESID 349 (A): H 8.245 8.245 8.346 -0.101 RESID 350 (A): N 121.576 121.576 121.664 -0.088 RESID 350 (A): HA 4.136 4.136 4.001 0.135 RESID 350 (A): C 178.743 178.743 179.609 -0.866 RESID 350 (A): CA 54.632 54.632 54.672 -0.040 RESID 350 (A): CB 18.299 18.299 18.266 0.033 RESID 350 (A): H 8.014 8.014 8.235 -0.221 RESID 351 (K): N 119.618 119.618 119.365 0.253 RESID 351 (K): HA 4.196 4.196 3.868 0.328 RESID 351 (K): C 178.485 178.485 179.136 -0.651 RESID 351 (K): CA 60.014 60.014 59.959 0.055 RESID 351 (K): CB 32.511 32.511 32.273 0.238 RESID 351 (K): H 7.831 7.831 8.032 -0.201 RESID 352 (K): N 118.080 118.080 117.855 0.225 RESID 352 (K): HA 3.958 3.958 3.937 0.021 RESID 352 (K): C 179.564 179.564 178.668 0.896 RESID 352 (K): CA 60.092 60.092 59.951 0.141 RESID 352 (K): CB 32.550 32.550 32.242 0.308 RESID 352 (K): H 7.905 7.905 7.984 -0.079 RESID 353 (K): N 119.878 119.878 119.753 0.125 RESID 353 (K): HA 4.023 4.023 3.970 0.053 RESID 353 (K): C 179.270 179.270 178.985 0.285 RESID 353 (K): CA 59.806 59.806 59.480 0.326 RESID 353 (K): CB 32.324 32.324 32.350 -0.026 RESID 353 (K): H 7.934 7.934 7.906 0.028 RESID 354 (N): N 119.780 119.780 117.808 1.972 RESID 354 (N): HA 4.557 4.557 4.518 0.039 RESID 354 (N): C 177.395 177.395 177.644 -0.249 RESID 354 (N): CA 56.167 56.167 55.522 0.645 RESID 354 (N): CB 37.928 37.928 38.075 -0.147 RESID 354 (N): H 8.524 8.524 8.480 0.044 RESID 355 (K): N 118.850 118.850 120.675 -1.825 RESID 355 (K): HA 3.820 3.820 3.915 -0.095 RESID 355 (K): C 178.266 178.266 178.682 -0.416 RESID 355 (K): CA 61.698 61.698 60.175 1.522 RESID 355 (K): CB 33.000 33.000 32.334 0.666 RESID 355 (K): H 8.599 8.599 8.474 0.125 RESID 356 (R): N 118.226 118.226 117.886 0.340 RESID 356 (R): HA 3.940 3.940 4.044 -0.104 RESID 356 (R): C 177.676 177.676 178.200 -0.524 RESID 356 (R): CA 59.316 59.316 59.279 0.037 RESID 356 (R): CB 30.266 30.266 29.612 0.654 RESID 356 (R): H 7.809 7.809 8.088 -0.279 RESID 357 (A): N 120.780 120.780 123.114 -2.334 RESID 357 (A): HA 4.104 4.104 4.022 0.082 RESID 357 (A): C 181.157 181.157 179.659 1.498 RESID 357 (A): CA 55.118 55.118 55.017 0.100 RESID 357 (A): CB 18.064 18.064 18.590 -0.527 RESID 357 (A): H 8.155 8.155 7.908 0.247 RESID 358 (I): N 116.468 116.468 118.432 -1.964 RESID 358 (I): HA 3.590 3.590 3.663 -0.073 RESID 358 (I): C 179.458 179.458 179.017 0.441 RESID 358 (I): CA 65.775 65.775 65.115 0.660 RESID 358 (I): CB 38.592 38.592 37.815 0.777 RESID 358 (I): H 7.929 7.929 8.052 -0.123 RESID 359 (R): N 119.937 119.937 119.814 0.123 RESID 359 (R): HA 3.998 3.998 3.942 0.056 RESID 359 (R): C 179.124 179.124 178.841 0.283 RESID 359 (R): CA 60.029 60.029 59.888 0.141 RESID 359 (R): CB 30.576 30.576 30.049 0.527 RESID 359 (R): H 8.672 8.672 8.007 0.665 RESID 360 (N): N 116.359 116.359 117.636 -1.277 RESID 360 (N): HA 4.575 4.575 4.503 0.072 RESID 360 (N): C 175.723 175.723 176.743 -1.020 RESID 360 (N): CA 54.215 54.215 55.323 -1.108 RESID 360 (N): CB 38.575 38.575 37.814 0.761 RESID 360 (N): H 8.454 8.454 8.718 -0.264 RESID 361 (S): N 115.734 115.734 117.192 -1.458 RESID 361 (S): HA 3.995 3.995 4.141 -0.146 RESID 361 (S): C 176.129 176.129 175.719 0.410 RESID 361 (S): CA 62.349 62.349 62.008 0.341 RESID 361 (S): CB 63.664 63.664 62.884 0.780 RESID 361 (S): H 7.617 7.617 7.687 -0.070 RESID 362 (A): N 124.421 124.421 122.422 1.999 RESID 362 (A): HA 3.770 3.770 3.740 0.030 RESID 362 (A): C 178.482 178.482 177.688 0.794 RESID 362 (A): CA 54.821 54.821 53.725 1.096 RESID 362 (A): CB 18.347 18.347 18.239 0.108 RESID 362 (A): H 6.868 6.868 7.596 -0.728 RESID 363 (K): N 122.319 122.319 117.389 4.930 RESID 363 (K): HA 2.913 2.913 3.935 -1.022 RESID 363 (K): C 180.669 180.669 179.191 1.478 RESID 363 (K): CA 59.567 59.567 58.617 0.950 RESID 363 (K): CB 31.563 31.563 32.415 -0.852 RESID 363 (K): H 8.317 8.317 7.438 0.879 RESID 364 (E): N 118.666 118.666 118.584 0.082 RESID 364 (E): HA 4.015 4.015 4.167 -0.152 RESID 364 (E): C 176.609 176.609 178.407 -1.798 RESID 364 (E): CA 58.674 58.674 58.469 0.205 RESID 364 (E): CB 29.058 29.058 29.964 -0.906 RESID 364 (E): H 7.935 7.935 7.636 0.299 RESID 365 (A): N 121.145 121.145 119.621 1.524 RESID 365 (A): HA 4.663 4.663 4.501 0.162 RESID 365 (A): C 177.688 177.688 175.840 1.848 RESID 365 (A): CA 50.931 50.931 51.107 -0.176 RESID 365 (A): CB 18.566 18.566 19.550 -0.984 RESID 365 (A): H 7.049 7.049 7.922 -0.873 RESID 366 (D): N 121.103 121.103 116.347 4.756 RESID 366 (D): HA 4.338 4.338 4.157 0.181 RESID 366 (D): C 175.644 175.644 175.019 0.625 RESID 366 (D): CA 55.898 55.898 54.534 1.364 RESID 366 (D): CB 39.353 39.353 40.946 -1.593 RESID 366 (D): H 8.099 8.099 7.116 0.983 RESID 367 (Y): N 110.700 110.700 120.064 -9.364 RESID 367 (Y): HA 2.485 2.485 3.955 -1.470 RESID 367 (Y): C 174.307 174.307 176.003 -1.696 RESID 367 (Y): CA 61.064 61.064 58.335 2.729 RESID 367 (Y): CB 34.242 34.242 38.114 -3.872 RESID 367 (Y): H 8.364 8.364 8.765 -0.401 RESID 368 (F): N 111.305 111.305 116.342 -5.037 RESID 368 (F): HA 4.666 4.666 4.216 0.450 RESID 368 (F): C 177.162 177.162 176.117 1.045 RESID 368 (F): CA 56.561 56.561 58.825 -2.264 RESID 368 (F): CB 36.514 36.514 35.727 0.787 RESID 368 (F): H 7.666 7.666 7.879 -0.213 RESID 369 (G): N 106.300 106.300 105.442 0.858 RESID 369 (G): C 174.446 174.446 174.602 -0.156 RESID 369 (G): CA 45.780 45.780 45.067 0.713 RESID 369 (G): H 7.671 7.671 8.262 -0.591 RESID 370 (D): N 122.876 122.876 120.839 2.037 RESID 370 (D): HA 5.323 5.323 4.869 0.454 RESID 370 (D): C 176.360 176.360 176.123 0.237 RESID 370 (D): CA 53.322 53.322 53.919 -0.597 RESID 370 (D): CB 41.391 41.391 41.478 -0.088 RESID 370 (D): H 8.331 8.331 8.032 0.299 RESID 371 (A): N 121.771 121.771 123.394 -1.623 RESID 371 (A): HA 3.600 3.600 3.594 0.006 RESID 371 (A): C 179.111 179.111 178.170 0.941 RESID 371 (A): CA 56.038 56.038 54.414 1.624 RESID 371 (A): CB 17.942 17.942 18.581 -0.638 RESID 371 (A): H 8.282 8.282 8.374 -0.092 RESID 372 (D): N 116.273 116.273 116.868 -0.595 RESID 372 (D): HA 4.359 4.359 4.431 -0.072 RESID 372 (D): C 177.019 177.019 177.063 -0.044 RESID 372 (D): CA 55.832 55.832 56.027 -0.195 RESID 372 (D): CB 39.190 39.190 40.633 -1.444 RESID 372 (D): H 9.068 9.068 8.621 0.447 RESID 373 (K): N 120.180 120.180 116.678 3.502 RESID 373 (K): HA 4.723 4.723 4.638 0.085 RESID 373 (K): C 175.542 175.542 176.216 -0.674 RESID 373 (K): CA 54.787 54.787 55.268 -0.481 RESID 373 (K): CB 32.179 32.179 31.992 0.187 RESID 373 (K): H 8.050 8.050 7.571 0.479 RESID 374 (A): N 122.498 122.498 123.774 -1.276 RESID 374 (A): HA 3.068 3.068 3.918 -0.850 RESID 374 (A): C 177.781 177.781 179.148 -1.367 RESID 374 (A): CA 56.962 56.962 56.097 0.865 RESID 374 (A): CB 17.855 17.855 18.027 -0.172 RESID 374 (A): H 7.045 7.045 7.299 -0.254 RESID 375 (T): N 108.573 108.573 112.674 -4.101 RESID 375 (T): HA 4.044 4.044 4.012 0.032 RESID 375 (T): C 177.647 177.647 176.567 1.080 RESID 375 (T): CA 66.201 66.201 67.583 -1.382 RESID 375 (T): CB 68.334 68.334 68.082 0.252 RESID 375 (T): H 8.285 8.285 8.362 -0.077 RESID 376 (T): N 120.018 120.018 119.428 0.590 RESID 376 (T): HA 4.147 4.147 4.067 0.080 RESID 376 (T): C 175.499 175.499 176.352 -0.853 RESID 376 (T): CA 66.145 66.145 66.860 -0.715 RESID 376 (T): CB 69.382 69.382 68.301 1.081 RESID 376 (T): H 7.359 7.359 7.399 -0.040 RESID 377 (I): N 122.319 122.319 122.540 -0.221 RESID 377 (I): HA 3.168 3.168 3.578 -0.410 RESID 377 (I): C 177.879 177.879 177.455 0.424 RESID 377 (I): CA 67.070 67.070 65.946 1.124 RESID 377 (I): CB 38.257 38.257 37.740 0.517 RESID 377 (I): H 8.346 8.346 8.357 -0.011 RESID 378 (D): N 117.696 117.696 119.988 -2.292 RESID 378 (D): HA 4.739 4.739 4.301 0.438 RESID 378 (D): C 180.094 180.094 178.165 1.929 RESID 378 (D): CA 58.044 58.044 58.118 -0.074 RESID 378 (D): CB 39.648 39.648 40.858 -1.210 RESID 378 (D): H 8.991 8.991 8.491 0.500 RESID 379 (E): N 121.956 121.956 120.446 1.510 RESID 379 (E): HA 4.174 4.174 3.860 0.314 RESID 379 (E): C 179.679 179.679 179.116 0.563 RESID 379 (E): CA 59.572 59.572 59.656 -0.084 RESID 379 (E): CB 29.324 29.324 29.707 -0.383 RESID 379 (E): H 7.946 7.946 8.191 -0.245 RESID 380 (Q): N 120.733 120.733 119.190 1.543 RESID 380 (Q): HA 4.171 4.171 4.116 0.055 RESID 380 (Q): C 178.288 178.288 178.868 -0.580 RESID 380 (Q): CA 59.994 59.994 58.991 1.003 RESID 380 (Q): CB 29.566 29.566 29.260 0.306 RESID 380 (Q): H 8.357 8.357 8.257 0.100 RESID 381 (V): N 120.353 120.353 119.475 0.878 RESID 381 (V): HA 3.536 3.536 3.512 0.024 RESID 381 (V): C 178.220 178.220 178.272 -0.052 RESID 381 (V): CA 67.557 67.557 66.477 1.080 RESID 381 (V): CB 31.349 31.349 30.692 0.658 RESID 381 (V): H 9.484 9.484 8.742 0.742 RESID 382 (G): N 106.926 106.926 108.262 -1.336 RESID 382 (G): C 174.843 174.843 176.229 -1.386 RESID 382 (G): CA 47.694 47.694 47.300 0.394 RESID 382 (G): H 8.169 8.169 8.359 -0.190 RESID 383 (L): N 120.610 120.610 122.847 -2.237 RESID 383 (L): HA 4.151 4.151 3.927 0.224 RESID 383 (L): C 180.087 180.087 179.245 0.842 RESID 383 (L): CA 57.974 57.974 57.876 0.098 RESID 383 (L): CB 42.125 42.125 41.618 0.507 RESID 383 (L): H 7.568 7.568 8.256 -0.688 RESID 384 (I): N 120.213 120.213 119.337 0.876 RESID 384 (I): HA 3.416 3.416 3.560 -0.144 RESID 384 (I): C 178.310 178.310 178.033 0.277 RESID 384 (I): CA 66.069 66.069 65.647 0.422 RESID 384 (I): CB 38.233 38.233 37.659 0.574 RESID 384 (I): H 8.057 8.057 8.026 0.031 RESID 385 (V): N 115.546 115.546 114.652 0.894 RESID 385 (V): HA 3.560 3.560 3.635 -0.075 RESID 385 (V): C 177.921 177.921 177.044 0.877 RESID 385 (V): CA 66.702 66.702 65.541 1.161 RESID 385 (V): CB 31.565 31.565 31.655 -0.090 RESID 385 (V): H 8.672 8.672 8.008 0.664 RESID 386 (D): N 117.831 117.831 119.181 -1.350 RESID 386 (D): HA 4.571 4.571 4.581 -0.010 RESID 386 (D): C 177.238 177.238 178.130 -0.892 RESID 386 (D): CA 56.184 56.184 56.431 -0.247 RESID 386 (D): CB 40.632 40.632 41.373 -0.742 RESID 386 (D): H 7.988 7.988 8.319 -0.331 RESID 387 (S): N 114.761 114.761 116.004 -1.243 RESID 387 (S): HA 4.577 4.577 4.409 0.168 RESID 387 (S): C 173.645 173.645 174.399 -0.754 RESID 387 (S): CA 59.694 59.694 60.584 -0.890 RESID 387 (S): CB 64.588 64.588 64.019 0.569 RESID 387 (S): H 7.755 7.755 7.749 0.006 RESID 388 (L): N 121.610 121.610 121.253 0.357 RESID 388 (L): HA 4.506 4.506 4.204 0.302 RESID 388 (L): C 177.071 177.071 175.015 2.056 RESID 388 (L): CA 54.490 54.490 54.605 -0.115 RESID 388 (L): CB 42.414 42.414 42.676 -0.262 RESID 388 (L): H 7.083 7.083 7.556 -0.473 RESID 389 (N): N 122.154 122.154 115.236 6.918 RESID 389 (N): HA 4.748 4.748 4.856 -0.108 RESID 389 (N): C 175.144 175.144 175.511 -0.367 RESID 389 (N): CA 51.898 51.898 51.028 0.870 RESID 389 (N): CB 37.762 37.762 39.821 -2.059 RESID 389 (N): H 9.587 9.587 8.075 1.512 RESID 390 (D): N 116.882 116.882 119.016 -2.134 RESID 390 (D): HA 4.288 4.288 4.188 0.100 RESID 390 (D): C 178.601 178.601 178.013 0.588 RESID 390 (D): CA 58.992 58.992 57.767 1.225 RESID 390 (D): CB 40.168 40.168 40.548 -0.381 RESID 390 (D): H 8.504 8.504 8.761 -0.257 RESID 391 (E): N 119.807 119.807 119.102 0.705 RESID 391 (E): HA 4.048 4.048 4.049 -0.001 RESID 391 (E): C 179.549 179.549 178.868 0.681 RESID 391 (E): CA 59.943 59.943 59.375 0.568 RESID 391 (E): CB 29.119 29.119 29.527 -0.408 RESID 391 (E): H 8.318 8.318 8.594 -0.276 RESID 392 (E): N 121.747 121.747 119.227 2.520 RESID 392 (E): HA 4.151 4.151 4.186 -0.035 RESID 392 (E): C 180.544 180.544 179.163 1.381 RESID 392 (E): CA 58.307 58.307 58.011 0.296 RESID 392 (E): CB 30.933 30.933 29.389 1.544 RESID 392 (E): H 8.709 8.709 7.881 0.828 RESID 393 (L): N 123.523 123.523 121.059 2.464 RESID 393 (L): HA 3.923 3.923 4.008 -0.085 RESID 393 (L): C 178.151 178.151 179.430 -1.279 RESID 393 (L): CA 58.642 58.642 58.118 0.524 RESID 393 (L): CB 42.304 42.304 41.526 0.778 RESID 393 (L): H 8.930 8.930 8.492 0.438 RESID 394 (V): N 118.071 118.071 118.286 -0.215 RESID 394 (V): HA 3.527 3.527 3.512 0.015 RESID 394 (V): C 177.701 177.701 177.885 -0.184 RESID 394 (V): CA 66.494 66.494 66.733 -0.239 RESID 394 (V): CB 32.103 32.103 31.288 0.815 RESID 394 (V): H 7.304 7.304 7.686 -0.382 RESID 395 (S): N 112.686 112.686 115.810 -3.124 RESID 395 (S): HA 4.238 4.238 4.102 0.136 RESID 395 (S): C 177.618 177.618 176.782 0.836 RESID 395 (S): CA 61.410 61.410 62.018 -0.608 RESID 395 (S): CB 63.002 63.002 63.065 -0.063 RESID 395 (S): H 7.906 7.906 7.620 0.286 RESID 396 (T): N 118.003 118.003 114.221 3.782 RESID 396 (T): HA 3.767 3.767 4.022 -0.256 RESID 396 (T): C 175.404 175.404 176.546 -1.142 RESID 396 (T): CA 67.763 67.763 65.465 2.298 RESID 396 (T): CB 68.498 68.498 68.837 -0.339 RESID 396 (T): H 8.511 8.511 8.251 0.260 RESID 397 (A): N 123.373 123.373 124.671 -1.298 RESID 397 (A): HA 3.857 3.857 3.975 -0.118 RESID 397 (A): C 180.173 180.173 178.893 1.280 RESID 397 (A): CA 56.079 56.079 54.849 1.230 RESID 397 (A): CB 17.767 17.767 18.396 -0.629 RESID 397 (A): H 8.268 8.268 7.977 0.291 RESID 398 (D): N 118.963 118.963 118.378 0.585 RESID 398 (D): HA 4.382 4.382 4.331 0.051 RESID 398 (D): C 179.471 179.471 178.660 0.811 RESID 398 (D): CA 57.692 57.692 57.482 0.210 RESID 398 (D): CB 40.015 40.015 40.963 -0.948 RESID 398 (D): H 8.585 8.585 8.338 0.247 RESID 399 (K): N 120.591 120.591 118.066 2.525 RESID 399 (K): HA 4.050 4.050 4.095 -0.045 RESID 399 (K): C 180.082 180.082 179.039 1.043 RESID 399 (K): CA 60.001 60.001 58.279 1.722 RESID 399 (K): CB 34.080 34.080 31.965 2.115 RESID 399 (K): H 8.003 8.003 7.781 0.222 RESID 400 (I): N 120.602 120.602 119.106 1.496 RESID 400 (I): HA 3.687 3.687 3.958 -0.271 RESID 400 (I): C 177.770 177.770 178.093 -0.323 RESID 400 (I): CA 64.860 64.860 64.468 0.392 RESID 400 (I): CB 38.253 38.253 37.791 0.462 RESID 400 (I): H 7.877 7.877 7.387 0.490 RESID 401 (K): N 120.036 120.036 118.932 1.104 RESID 401 (K): HA 4.032 4.032 4.116 -0.084 RESID 401 (K): C 178.423 178.423 178.369 0.054 RESID 401 (K): CA 58.735 58.735 58.394 0.341 RESID 401 (K): CB 32.325 32.325 31.669 0.656 RESID 401 (K): H 8.260 8.260 7.511 0.749 RESID 402 (A): N 118.655 118.655 120.301 -1.646 RESID 402 (A): HA 4.205 4.205 4.259 -0.054 RESID 402 (A): C 177.949 177.949 178.043 -0.094 RESID 402 (A): CA 53.673 53.673 53.423 0.250 RESID 402 (A): CB 19.018 19.018 19.412 -0.394 RESID 402 (A): H 7.564 7.564 7.455 0.109 RESID 403 (N): N 113.964 113.964 117.019 -3.055 RESID 403 (N): HA 4.841 4.841 4.792 0.049 RESID 403 (N): C 174.866 174.866 175.143 -0.277 RESID 403 (N): CA 52.485 52.485 53.075 -0.590 RESID 403 (N): CB 37.659 37.659 39.455 -1.796 RESID 403 (N): H 7.397 7.397 7.704 -0.307 RESID 404 (A): N 131.057 131.057 127.795 3.262 RESID 404 (A): HA 4.160 4.160 4.334 -0.174 RESID 404 (A): C 180.575 180.575 178.665 1.910 RESID 404 (A): CA 56.271 56.271 54.525 1.746 RESID 404 (A): CB 18.357 18.357 19.014 -0.657 RESID 404 (A): H 9.143 9.143 8.603 0.540 RESID 405 (A): N 117.862 117.862 119.030 -1.168 RESID 405 (A): HA 4.362 4.362 4.261 0.101 RESID 405 (A): C 179.218 179.218 177.946 1.272 RESID 405 (A): CA 53.931 53.931 53.136 0.795 RESID 405 (A): CB 18.226 18.226 18.945 -0.719 RESID 405 (A): H 8.315 8.315 8.060 0.255 RESID 406 (G): N 106.895 106.895 105.600 1.295 RESID 406 (G): C 175.175 175.175 174.269 0.906 RESID 406 (G): CA 45.363 45.363 44.171 1.192 RESID 406 (G): H 7.908 7.908 7.485 0.423 RESID 407 (A): N 120.775 120.775 124.347 -3.572 RESID 407 (A): HA 3.971 3.971 4.054 -0.083 RESID 407 (A): C 177.879 177.879 178.651 -0.772 RESID 407 (A): CA 56.076 56.076 55.699 0.377 RESID 407 (A): CB 19.120 19.120 19.031 0.089 RESID 407 (A): H 7.574 7.574 7.669 -0.095 RESID 408 (K): N 117.628 117.628 118.415 -0.787 RESID 408 (K): HA 3.352 3.352 4.099 -0.747 RESID 408 (K): C 178.064 178.064 178.010 0.054 RESID 408 (K): CA 61.404 61.404 59.654 1.750 RESID 408 (K): CB 31.311 31.311 31.478 -0.167 RESID 408 (K): H 8.755 8.755 8.193 0.562 RESID 409 (E): N 116.005 116.005 118.616 -2.611 RESID 409 (E): HA 3.994 3.994 4.046 -0.052 RESID 409 (E): C 179.508 179.508 178.690 0.818 RESID 409 (E): CA 59.300 59.300 58.904 0.396 RESID 409 (E): CB 28.978 28.978 28.686 0.293 RESID 409 (E): H 7.708 7.708 8.190 -0.482 RESID 410 (V): N 120.216 120.216 120.575 -0.359 RESID 410 (V): HA 3.786 3.786 3.706 0.080 RESID 410 (V): C 179.087 179.087 177.778 1.309 RESID 410 (V): CA 66.066 66.066 66.419 -0.353 RESID 410 (V): CB 32.060 32.060 31.583 0.477 RESID 410 (V): H 7.494 7.494 7.756 -0.262 RESID 411 (L): N 121.293 121.293 120.590 0.703 RESID 411 (L): HA 3.871 3.871 3.945 -0.074 RESID 411 (L): C 178.844 178.844 179.485 -0.641 RESID 411 (L): CA 58.100 58.100 57.421 0.679 RESID 411 (L): CB 42.047 42.047 40.885 1.162 RESID 411 (L): H 8.371 8.371 7.632 0.739 RESID 412 (K): N 119.536 119.536 117.743 1.793 RESID 412 (K): HA 4.206 4.206 4.052 0.154 RESID 412 (K): C 179.347 179.347 178.940 0.407 RESID 412 (K): CA 60.924 60.924 60.027 0.897 RESID 412 (K): CB 32.216 32.216 32.059 0.157 RESID 412 (K): H 8.818 8.818 8.714 0.103 RESID 413 (E): N 120.780 120.780 119.692 1.088 RESID 413 (E): HA 4.127 4.127 4.205 -0.078 RESID 413 (E): C 179.469 179.469 179.060 0.409 RESID 413 (E): CA 59.720 59.720 58.817 0.903 RESID 413 (E): CB 29.021 29.021 29.297 -0.276 RESID 413 (E): H 7.882 7.882 7.777 0.105 RESID 414 (S): N 116.823 116.823 116.686 0.137 RESID 414 (S): HA 3.765 3.765 4.045 -0.280 RESID 414 (S): C 176.091 176.091 176.589 -0.498 RESID 414 (S): CA 63.550 63.550 61.575 1.975 RESID 414 (S): CB 63.718 63.718 62.758 0.959 RESID 414 (S): H 8.296 8.296 7.973 0.323 RESID 415 (A): N 123.230 123.230 125.396 -2.166 RESID 415 (A): HA 3.831 3.831 3.876 -0.045 RESID 415 (A): C 177.963 177.963 179.197 -1.234 RESID 415 (A): CA 55.415 55.415 55.261 0.154 RESID 415 (A): CB 19.432 19.432 18.326 1.106 RESID 415 (A): H 8.805 8.805 8.498 0.307 RESID 416 (K): N 117.753 117.753 118.488 -0.735 RESID 416 (K): HA 3.972 3.972 4.068 -0.096 RESID 416 (K): C 178.198 178.198 179.071 -0.873 RESID 416 (K): CA 59.817 59.817 58.907 0.910 RESID 416 (K): CB 32.247 32.247 31.969 0.278 RESID 416 (K): H 8.085 8.085 7.817 0.268 RESID 417 (T): N 114.597 114.597 117.003 -2.406 RESID 417 (T): HA 4.075 4.075 4.028 0.047 RESID 417 (T): C 177.541 177.541 176.945 0.596 RESID 417 (T): CA 66.473 66.473 66.737 -0.264 RESID 417 (T): CB 69.070 69.070 68.414 0.656 RESID 417 (T): H 7.923 7.923 7.940 -0.017 RESID 418 (I): N 124.160 124.160 122.180 1.980 RESID 418 (I): HA 3.662 3.662 3.657 0.005 RESID 418 (I): C 178.114 178.114 177.388 0.726 RESID 418 (I): CA 65.626 65.626 65.815 -0.189 RESID 418 (I): CB 38.297 38.297 37.572 0.725 RESID 418 (I): H 7.984 7.984 8.403 -0.419 RESID 419 (V): N 121.566 121.566 120.242 1.324 RESID 419 (V): HA 4.156 4.156 4.087 0.069 RESID 419 (V): C 181.424 181.424 178.679 2.745 RESID 419 (V): CA 65.808 65.808 65.316 0.492 RESID 419 (V): CB 31.892 31.892 31.138 0.754 RESID 419 (V): H 8.551 8.551 8.099 0.452 RESID 420 (D): N 123.788 123.788 121.085 2.703 RESID 420 (D): HA 4.477 4.477 4.449 0.028 RESID 420 (D): C 178.220 178.220 178.235 -0.015 RESID 420 (D): CA 57.548 57.548 56.695 0.853 RESID 420 (D): CB 39.850 39.850 41.051 -1.201 RESID 420 (D): H 9.354 9.354 8.271 1.083 RESID 421 (S): N 111.960 111.960 112.919 -0.959 RESID 421 (S): HA 4.526 4.526 4.492 0.034 RESID 421 (S): C 175.345 175.345 174.468 0.877 RESID 421 (S): CA 59.433 59.433 58.833 0.600 RESID 421 (S): CB 64.264 64.264 63.614 0.650 RESID 421 (S): H 7.862 7.862 7.946 -0.084 RESID 422 (G): N 110.240 110.240 108.692 1.548 RESID 422 (G): C 175.158 175.158 175.318 -0.160 RESID 422 (G): CA 45.606 45.606 46.336 -0.730 RESID 422 (G): H 8.063 8.063 7.382 0.681 RESID 423 (K): N 120.213 120.213 119.086 1.127 RESID 423 (K): HA 4.083 4.083 4.153 -0.070 RESID 423 (K): C 176.681 176.681 176.466 0.215 RESID 423 (K): CA 59.417 59.417 57.936 1.481 RESID 423 (K): CB 33.453 33.453 33.347 0.106 RESID 423 (K): H 7.992 7.992 8.184 -0.192 RESID 424 (L): N 114.357 114.357 118.770 -4.413 RESID 424 (L): HA 4.848 4.848 4.892 -0.044 RESID 424 (L): C 174.161 174.161 174.066 0.095 RESID 424 (L): CA 52.225 52.225 51.525 0.700 RESID 424 (L): CB 46.075 46.075 44.513 1.562 RESID 424 (L): H 6.865 6.865 7.428 -0.563 RESID 425 (P): HA 4.650 4.650 4.697 -0.047 RESID 425 (P): C 177.559 177.559 178.123 -0.564 RESID 425 (P): CA 61.643 61.643 62.276 -0.633 RESID 425 (P): CB 32.422 32.422 32.421 0.001 RESID 426 (S): N 117.043 117.043 118.282 -1.239 RESID 426 (S): HA 3.824 3.824 4.141 -0.317 RESID 426 (S): C 177.202 177.202 175.981 1.221 RESID 426 (S): CA 61.708 61.708 61.919 -0.211 RESID 426 (S): CB 62.706 62.706 62.340 0.366 RESID 426 (S): H 8.999 8.999 8.776 0.223 RESID 427 (S): N 114.761 114.761 117.499 -2.738 RESID 427 (S): HA 4.112 4.112 4.418 -0.306 RESID 427 (S): C 176.526 176.526 175.721 0.805 RESID 427 (S): CA 60.650 60.650 60.431 0.219 RESID 427 (S): CB 62.213 62.213 62.555 -0.342 RESID 427 (S): H 8.115 8.115 8.593 -0.478 RESID 428 (L): N 120.408 120.408 119.381 1.027 RESID 428 (L): HA 4.435 4.435 4.409 0.026 RESID 428 (L): C 176.698 176.698 175.711 0.987 RESID 428 (L): CA 55.847 55.847 55.277 0.570 RESID 428 (L): CB 42.586 42.586 42.346 0.240 RESID 428 (L): H 7.320 7.320 7.799 -0.479 RESID 429 (L): N 117.860 117.860 116.984 0.876 RESID 429 (L): HA 4.995 4.995 5.033 -0.038 RESID 429 (L): C 178.320 178.320 177.375 0.945 RESID 429 (L): CA 52.672 52.672 52.980 -0.308 RESID 429 (L): CB 43.039 43.039 40.599 2.440 RESID 429 (L): H 7.325 7.325 7.643 -0.318 RESID 430 (S): N 112.664 112.664 116.575 -3.911 RESID 430 (S): HA 4.259 4.259 4.294 -0.035 RESID 430 (S): C 175.288 175.288 175.588 -0.300 RESID 430 (S): CA 61.247 61.247 60.955 0.293 RESID 430 (S): CB 64.058 64.058 62.889 1.169 RESID 430 (S): H 6.990 6.990 8.085 -1.095 RESID 431 (Y): N 125.624 125.624 121.100 4.524 RESID 431 (Y): HA 4.060 4.060 4.210 -0.150 RESID 431 (Y): C 176.064 176.064 175.139 0.925 RESID 431 (Y): CA 61.449 61.449 60.932 0.517 RESID 431 (Y): CB 38.282 38.282 39.099 -0.817 RESID 431 (Y): H 10.433 10.433 8.406 2.027 RESID 432 (F): N 113.203 113.203 114.352 -1.149 RESID 432 (F): HA 4.314 4.314 4.513 -0.199 RESID 432 (F): C 173.901 173.901 176.050 -2.149 RESID 432 (F): CA 59.810 59.810 59.992 -0.182 RESID 432 (F): CB 43.249 43.249 40.917 2.332 RESID 432 (F): H 7.955 7.955 7.794 0.161 N HA C CA CB H RESID 348 (K): 1.325 -0.083 0.360 0.689 0.065 -0.056 RESID 349 (A): 0.267 -0.058 0.174 0.154 0.348 -0.101 RESID 350 (A): -0.088 0.135 -0.866 -0.040 0.033 -0.221 RESID 351 (K): 0.253 0.328 -0.651 0.055 0.238 -0.201 RESID 352 (K): 0.225 0.021 0.896 0.141 0.308 -0.079 RESID 353 (K): 0.125 0.053 0.285 0.326 -0.026 0.028 RESID 354 (N): 1.972 0.039 -0.249 0.645 -0.147 0.044 RESID 355 (K): -1.825 -0.095 -0.416 1.522 0.666 0.125 RESID 356 (R): 0.340 -0.104 -0.524 0.037 0.654 -0.279 RESID 357 (A): -2.334 0.082 1.498 0.100 -0.527 0.247 RESID 358 (I): -1.964 -0.073 0.441 0.660 0.777 -0.123 RESID 359 (R): 0.123 0.056 0.283 0.141 0.527 0.665 RESID 360 (N): -1.277 0.072 -1.020 -1.108 0.761 -0.264 RESID 361 (S): -1.458 -0.146 0.410 0.341 0.780 -0.070 RESID 362 (A): 1.999 0.030 0.794 1.096 0.108 -0.728 RESID 363 (K): 4.930 -1.022 1.478 0.950 -0.852 0.879 RESID 364 (E): 0.082 -0.152 -1.798 0.205 -0.906 0.299 RESID 365 (A): 1.524 0.162 1.848 -0.176 -0.984 -0.873 RESID 366 (D): 4.756 0.181 0.625 1.364 -1.593 0.983 RESID 367 (Y): -9.364 -1.470 -1.696 2.729 -3.872 -0.401 RESID 368 (F): -5.037 0.450 1.045 -2.264 0.787 -0.213 RESID 369 (G): 0.858 ----- -0.156 0.713 ----- -0.591 RESID 370 (D): 2.037 0.454 0.237 -0.597 -0.088 0.299 RESID 371 (A): -1.623 0.006 0.941 1.624 -0.638 -0.092 RESID 372 (D): -0.595 -0.072 -0.044 -0.195 -1.444 0.447 RESID 373 (K): 3.502 0.085 -0.674 -0.481 0.187 0.479 RESID 374 (A): -1.276 -0.850 -1.367 0.865 -0.172 -0.254 RESID 375 (T): -4.101 0.032 1.080 -1.382 0.252 -0.077 RESID 376 (T): 0.590 0.080 -0.853 -0.715 1.081 -0.040 RESID 377 (I): -0.221 -0.410 0.424 1.124 0.517 -0.011 RESID 378 (D): -2.292 0.438 1.929 -0.074 -1.210 0.500 RESID 379 (E): 1.510 0.314 0.563 -0.084 -0.383 -0.245 RESID 380 (Q): 1.543 0.055 -0.580 1.003 0.306 0.100 RESID 381 (V): 0.878 0.024 -0.052 1.080 0.658 0.742 RESID 382 (G): -1.336 ----- -1.386 0.394 ----- -0.190 RESID 383 (L): -2.237 0.224 0.842 0.098 0.507 -0.688 RESID 384 (I): 0.876 -0.144 0.277 0.422 0.574 0.031 RESID 385 (V): 0.894 -0.075 0.877 1.161 -0.090 0.664 RESID 386 (D): -1.350 -0.010 -0.892 -0.247 -0.742 -0.331 RESID 387 (S): -1.243 0.168 -0.754 -0.890 0.569 0.006 RESID 388 (L): 0.357 0.302 2.056 -0.115 -0.262 -0.473 RESID 389 (N): 6.918 -0.108 -0.367 0.870 -2.059 1.512 RESID 390 (D): -2.134 0.100 0.588 1.225 -0.381 -0.257 RESID 391 (E): 0.705 -0.001 0.681 0.568 -0.408 -0.276 RESID 392 (E): 2.520 -0.035 1.381 0.296 1.544 0.828 RESID 393 (L): 2.464 -0.085 -1.279 0.524 0.778 0.438 RESID 394 (V): -0.215 0.015 -0.184 -0.239 0.815 -0.382 RESID 395 (S): -3.124 0.136 0.836 -0.608 -0.063 0.286 RESID 396 (T): 3.782 -0.256 -1.142 2.298 -0.339 0.260 RESID 397 (A): -1.298 -0.118 1.280 1.230 -0.629 0.291 RESID 398 (D): 0.585 0.051 0.811 0.210 -0.948 0.247 RESID 399 (K): 2.525 -0.045 1.043 1.722 2.115 0.222 RESID 400 (I): 1.496 -0.271 -0.323 0.392 0.462 0.490 RESID 401 (K): 1.104 -0.084 0.054 0.341 0.656 0.749 RESID 402 (A): -1.646 -0.054 -0.094 0.250 -0.394 0.109 RESID 403 (N): -3.055 0.049 -0.277 -0.590 -1.796 -0.307 RESID 404 (A): 3.262 -0.174 1.910 1.746 -0.657 0.540 RESID 405 (A): -1.168 0.101 1.272 0.795 -0.719 0.255 RESID 406 (G): 1.295 ----- 0.906 1.192 ----- 0.423 RESID 407 (A): -3.572 -0.083 -0.772 0.377 0.089 -0.095 RESID 408 (K): -0.787 -0.747 0.054 1.750 -0.167 0.562 RESID 409 (E): -2.611 -0.052 0.818 0.396 0.293 -0.482 RESID 410 (V): -0.359 0.080 1.309 -0.353 0.477 -0.262 RESID 411 (L): 0.703 -0.074 -0.641 0.679 1.162 0.739 RESID 412 (K): 1.793 0.154 0.407 0.897 0.157 0.103 RESID 413 (E): 1.088 -0.078 0.409 0.903 -0.276 0.105 RESID 414 (S): 0.137 -0.280 -0.498 1.975 0.959 0.323 RESID 415 (A): -2.166 -0.045 -1.234 0.154 1.106 0.307 RESID 416 (K): -0.735 -0.096 -0.873 0.910 0.278 0.268 RESID 417 (T): -2.406 0.047 0.596 -0.264 0.656 -0.017 RESID 418 (I): 1.980 0.005 0.726 -0.189 0.725 -0.419 RESID 419 (V): 1.324 0.069 2.745 0.492 0.754 0.452 RESID 420 (D): 2.703 0.028 -0.015 0.853 -1.201 1.083 RESID 421 (S): -0.959 0.034 0.877 0.600 0.650 -0.084 RESID 422 (G): 1.548 ----- -0.160 -0.730 ----- 0.681 RESID 423 (K): 1.127 -0.070 0.215 1.481 0.106 -0.192 RESID 424 (L): -4.413 -0.044 0.095 0.700 1.562 -0.563 RESID 425 (P): ----- -0.047 -0.564 -0.633 0.001 ----- RESID 426 (S): -1.239 -0.317 1.221 -0.211 0.366 0.223 RESID 427 (S): -2.738 -0.306 0.805 0.219 -0.342 -0.478 RESID 428 (L): 1.027 0.026 0.987 0.570 0.240 -0.479 RESID 429 (L): 0.876 -0.038 0.945 -0.308 2.440 -0.318 RESID 430 (S): -3.911 -0.035 -0.300 0.293 1.169 -1.095 RESID 431 (Y): 4.524 -0.150 0.925 0.517 -0.817 2.027 RESID 432 (F): -1.149 -0.199 -2.149 -0.182 2.332 0.161 DATA CS_STAT_INFO N RMS: 2.439 ppm Count: 85 Average Difference: 0.002 +/- 2.453 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 82 Average Difference: 0.052 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 86 Average Difference: -0.236 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 86 Average Difference: -0.423 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 82 Average Difference: -0.052 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 85 Average Difference: -0.097 +/- 0.507 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 116.405 0.336 RESID 347 (S): HA 4.355 4.355 4.238 0.117 RESID 347 (S): C 176.272 176.272 176.399 -0.127 RESID 347 (S): CA 59.651 59.651 60.775 -1.124 RESID 347 (S): CB 63.231 63.231 63.208 0.023 RESID 347 (S): H 8.311 8.311 8.733 -0.422 RESID 348 (K): N 124.398 124.398 120.433 3.965 RESID 348 (K): HA 4.142 4.142 4.177 -0.035 RESID 348 (K): C 178.743 178.743 178.398 0.345 RESID 348 (K): CA 59.304 59.304 58.444 0.860 RESID 348 (K): CB 32.301 32.301 31.822 0.479 RESID 348 (K): H 8.611 8.611 8.358 0.253 RESID 349 (A): N 122.494 122.494 121.833 0.661 RESID 349 (A): HA 4.137 4.137 4.346 -0.209 RESID 349 (A): C 179.869 179.869 179.328 0.541 RESID 349 (A): CA 54.811 54.811 54.391 0.420 RESID 349 (A): CB 18.284 18.284 18.155 0.129 RESID 349 (A): H 8.245 8.245 7.425 0.820 RESID 350 (A): N 121.576 121.576 121.798 -0.222 RESID 350 (A): HA 4.136 4.136 3.913 0.223 RESID 350 (A): C 178.743 178.743 179.396 -0.653 RESID 350 (A): CA 54.632 54.632 55.114 -0.482 RESID 350 (A): CB 18.299 18.299 18.198 0.101 RESID 350 (A): H 8.014 8.014 8.341 -0.327 RESID 351 (K): N 119.618 119.618 118.129 1.489 RESID 351 (K): HA 4.196 4.196 3.914 0.282 RESID 351 (K): C 178.485 178.485 179.121 -0.636 RESID 351 (K): CA 60.014 60.014 60.034 -0.020 RESID 351 (K): CB 32.511 32.511 32.212 0.299 RESID 351 (K): H 7.831 7.831 8.164 -0.333 RESID 352 (K): N 118.080 118.080 118.409 -0.329 RESID 352 (K): HA 3.958 3.958 4.090 -0.132 RESID 352 (K): C 179.564 179.564 178.670 0.894 RESID 352 (K): CA 60.092 60.092 59.322 0.770 RESID 352 (K): CB 32.550 32.550 32.243 0.307 RESID 352 (K): H 7.905 7.905 7.652 0.253 RESID 353 (K): N 119.878 119.878 120.244 -0.366 RESID 353 (K): HA 4.023 4.023 3.941 0.082 RESID 353 (K): C 179.270 179.270 178.902 0.368 RESID 353 (K): CA 59.806 59.806 59.584 0.223 RESID 353 (K): CB 32.324 32.324 32.378 -0.054 RESID 353 (K): H 7.934 7.934 8.340 -0.406 RESID 354 (N): N 119.780 119.780 117.417 2.363 RESID 354 (N): HA 4.557 4.557 4.486 0.071 RESID 354 (N): C 177.395 177.395 177.614 -0.219 RESID 354 (N): CA 56.167 56.167 55.664 0.503 RESID 354 (N): CB 37.928 37.928 38.031 -0.103 RESID 354 (N): H 8.524 8.524 8.527 -0.003 RESID 355 (K): N 118.850 118.850 120.131 -1.281 RESID 355 (K): HA 3.820 3.820 3.915 -0.095 RESID 355 (K): C 178.266 178.266 178.856 -0.590 RESID 355 (K): CA 61.698 61.698 59.942 1.756 RESID 355 (K): CB 33.000 33.000 32.379 0.621 RESID 355 (K): H 8.599 8.599 7.664 0.935 RESID 356 (R): N 118.226 118.226 117.991 0.235 RESID 356 (R): HA 3.940 3.940 4.170 -0.230 RESID 356 (R): C 177.676 177.676 178.357 -0.681 RESID 356 (R): CA 59.316 59.316 58.885 0.432 RESID 356 (R): CB 30.266 30.266 29.723 0.543 RESID 356 (R): H 7.809 7.809 7.991 -0.182 RESID 357 (A): N 120.780 120.780 123.017 -2.237 RESID 357 (A): HA 4.104 4.104 4.075 0.029 RESID 357 (A): C 181.157 181.157 179.323 1.834 RESID 357 (A): CA 55.118 55.118 54.889 0.229 RESID 357 (A): CB 18.064 18.064 18.511 -0.447 RESID 357 (A): H 8.155 8.155 8.145 0.010 RESID 358 (I): N 116.468 116.468 117.217 -0.749 RESID 358 (I): HA 3.590 3.590 3.759 -0.169 RESID 358 (I): C 179.458 179.458 177.859 1.599 RESID 358 (I): CA 65.775 65.775 62.885 2.890 RESID 358 (I): CB 38.592 38.592 36.704 1.888 RESID 358 (I): H 7.929 7.929 7.824 0.105 RESID 359 (R): N 119.937 119.937 120.139 -0.202 RESID 359 (R): HA 3.998 3.998 4.047 -0.049 RESID 359 (R): C 179.124 179.124 179.208 -0.084 RESID 359 (R): CA 60.029 60.029 59.631 0.398 RESID 359 (R): CB 30.576 30.576 29.789 0.787 RESID 359 (R): H 8.672 8.672 7.512 1.160 RESID 360 (N): N 116.359 116.359 118.354 -1.995 RESID 360 (N): HA 4.575 4.575 4.383 0.192 RESID 360 (N): C 175.723 175.723 176.571 -0.848 RESID 360 (N): CA 54.215 54.215 55.893 -1.678 RESID 360 (N): CB 38.575 38.575 38.462 0.112 RESID 360 (N): H 8.454 8.454 8.468 -0.014 RESID 361 (S): N 115.734 115.734 116.700 -0.966 RESID 361 (S): HA 3.995 3.995 4.057 -0.062 RESID 361 (S): C 176.129 176.129 175.807 0.322 RESID 361 (S): CA 62.349 62.349 62.047 0.301 RESID 361 (S): CB 63.664 63.664 62.759 0.905 RESID 361 (S): H 7.617 7.617 7.561 0.056 RESID 362 (A): N 124.421 124.421 123.433 0.988 RESID 362 (A): HA 3.770 3.770 3.742 0.028 RESID 362 (A): C 178.482 178.482 178.101 0.381 RESID 362 (A): CA 54.821 54.821 53.941 0.880 RESID 362 (A): CB 18.347 18.347 17.816 0.531 RESID 362 (A): H 6.868 6.868 7.606 -0.738 RESID 363 (K): N 122.319 122.319 117.742 4.577 RESID 363 (K): HA 2.913 2.913 4.051 -1.138 RESID 363 (K): C 180.669 180.669 179.519 1.150 RESID 363 (K): CA 59.567 59.567 58.558 1.009 RESID 363 (K): CB 31.563 31.563 32.166 -0.603 RESID 363 (K): H 8.317 8.317 7.508 0.809 RESID 364 (E): N 118.666 118.666 118.487 0.179 RESID 364 (E): HA 4.015 4.015 4.206 -0.191 RESID 364 (E): C 176.609 176.609 177.889 -1.280 RESID 364 (E): CA 58.674 58.674 58.337 0.337 RESID 364 (E): CB 29.058 29.058 30.076 -1.018 RESID 364 (E): H 7.935 7.935 7.971 -0.036 RESID 365 (A): N 121.145 121.145 119.742 1.403 RESID 365 (A): HA 4.663 4.663 4.607 0.056 RESID 365 (A): C 177.688 177.688 175.699 1.989 RESID 365 (A): CA 50.931 50.931 51.127 -0.196 RESID 365 (A): CB 18.566 18.566 19.951 -1.385 RESID 365 (A): H 7.049 7.049 7.932 -0.883 RESID 366 (D): N 121.103 121.103 115.781 5.322 RESID 366 (D): HA 4.338 4.338 4.226 0.112 RESID 366 (D): C 175.644 175.644 175.098 0.546 RESID 366 (D): CA 55.898 55.898 54.555 1.343 RESID 366 (D): CB 39.353 39.353 40.892 -1.538 RESID 366 (D): H 8.099 8.099 7.047 1.052 RESID 367 (Y): N 110.700 110.700 120.854 -10.154 RESID 367 (Y): HA 2.485 2.485 3.954 -1.469 RESID 367 (Y): C 174.307 174.307 175.845 -1.538 RESID 367 (Y): CA 61.064 61.064 58.481 2.583 RESID 367 (Y): CB 34.242 34.242 38.134 -3.892 RESID 367 (Y): H 8.364 8.364 8.735 -0.371 RESID 368 (F): N 111.305 111.305 117.153 -5.848 RESID 368 (F): HA 4.666 4.666 4.204 0.462 RESID 368 (F): C 177.162 177.162 176.385 0.777 RESID 368 (F): CA 56.561 56.561 58.719 -2.158 RESID 368 (F): CB 36.514 36.514 36.320 0.194 RESID 368 (F): H 7.666 7.666 7.364 0.302 RESID 369 (G): N 106.300 106.300 106.142 0.158 RESID 369 (G): C 174.446 174.446 174.191 0.255 RESID 369 (G): CA 45.780 45.780 45.547 0.233 RESID 369 (G): H 7.671 7.671 8.326 -0.655 RESID 370 (D): N 122.876 122.876 118.791 4.085 RESID 370 (D): HA 5.323 5.323 4.869 0.454 RESID 370 (D): C 176.360 176.360 176.357 0.003 RESID 370 (D): CA 53.322 53.322 53.667 -0.345 RESID 370 (D): CB 41.391 41.391 41.278 0.113 RESID 370 (D): H 8.331 8.331 7.901 0.430 RESID 371 (A): N 121.771 121.771 123.515 -1.744 RESID 371 (A): HA 3.600 3.600 3.961 -0.361 RESID 371 (A): C 179.111 179.111 178.761 0.350 RESID 371 (A): CA 56.038 56.038 54.540 1.498 RESID 371 (A): CB 17.942 17.942 18.423 -0.481 RESID 371 (A): H 8.282 8.282 8.474 -0.192 RESID 372 (D): N 116.273 116.273 117.246 -0.973 RESID 372 (D): HA 4.359 4.359 4.440 -0.081 RESID 372 (D): C 177.019 177.019 177.192 -0.173 RESID 372 (D): CA 55.832 55.832 56.058 -0.226 RESID 372 (D): CB 39.190 39.190 40.396 -1.206 RESID 372 (D): H 9.068 9.068 8.685 0.383 RESID 373 (K): N 120.180 120.180 116.220 3.960 RESID 373 (K): HA 4.723 4.723 4.654 0.069 RESID 373 (K): C 175.542 175.542 176.326 -0.784 RESID 373 (K): CA 54.787 54.787 55.228 -0.441 RESID 373 (K): CB 32.179 32.179 31.977 0.202 RESID 373 (K): H 8.050 8.050 7.743 0.307 RESID 374 (A): N 122.498 122.498 124.141 -1.643 RESID 374 (A): HA 3.068 3.068 4.046 -0.978 RESID 374 (A): C 177.781 177.781 178.952 -1.171 RESID 374 (A): CA 56.962 56.962 55.704 1.258 RESID 374 (A): CB 17.855 17.855 17.485 0.370 RESID 374 (A): H 7.045 7.045 8.319 -1.274 RESID 375 (T): N 108.573 108.573 111.328 -2.755 RESID 375 (T): HA 4.044 4.044 4.024 0.020 RESID 375 (T): C 177.647 177.647 176.231 1.416 RESID 375 (T): CA 66.201 66.201 66.225 -0.025 RESID 375 (T): CB 68.334 68.334 68.325 0.009 RESID 375 (T): H 8.285 8.285 8.461 -0.176 RESID 376 (T): N 120.018 120.018 118.862 1.156 RESID 376 (T): HA 4.147 4.147 4.103 0.044 RESID 376 (T): C 175.499 175.499 176.574 -1.075 RESID 376 (T): CA 66.145 66.145 66.766 -0.621 RESID 376 (T): CB 69.382 69.382 68.499 0.883 RESID 376 (T): H 7.359 7.359 7.771 -0.412 RESID 377 (I): N 122.319 122.319 122.632 -0.313 RESID 377 (I): HA 3.168 3.168 3.541 -0.373 RESID 377 (I): C 177.879 177.879 177.557 0.322 RESID 377 (I): CA 67.070 67.070 66.040 1.030 RESID 377 (I): CB 38.257 38.257 37.537 0.720 RESID 377 (I): H 8.346 8.346 8.518 -0.172 RESID 378 (D): N 117.696 117.696 120.195 -2.499 RESID 378 (D): HA 4.739 4.739 4.344 0.395 RESID 378 (D): C 180.094 180.094 178.542 1.552 RESID 378 (D): CA 58.044 58.044 57.990 0.053 RESID 378 (D): CB 39.648 39.648 40.955 -1.307 RESID 378 (D): H 8.991 8.991 8.400 0.591 RESID 379 (E): N 121.956 121.956 120.340 1.616 RESID 379 (E): HA 4.174 4.174 4.030 0.144 RESID 379 (E): C 179.679 179.679 179.015 0.664 RESID 379 (E): CA 59.572 59.572 59.327 0.245 RESID 379 (E): CB 29.324 29.324 29.820 -0.496 RESID 379 (E): H 7.946 7.946 8.069 -0.123 RESID 380 (Q): N 120.733 120.733 119.054 1.679 RESID 380 (Q): HA 4.171 4.171 4.073 0.098 RESID 380 (Q): C 178.288 178.288 178.666 -0.378 RESID 380 (Q): CA 59.994 59.994 59.061 0.933 RESID 380 (Q): CB 29.566 29.566 29.124 0.442 RESID 380 (Q): H 8.357 8.357 8.557 -0.200 RESID 381 (V): N 120.353 120.353 119.465 0.888 RESID 381 (V): HA 3.536 3.536 3.658 -0.122 RESID 381 (V): C 178.220 178.220 178.108 0.112 RESID 381 (V): CA 67.557 67.557 66.366 1.191 RESID 381 (V): CB 31.349 31.349 30.855 0.494 RESID 381 (V): H 9.484 9.484 8.198 1.286 RESID 382 (G): N 106.926 106.926 108.288 -1.362 RESID 382 (G): C 174.843 174.843 176.341 -1.498 RESID 382 (G): CA 47.694 47.694 47.272 0.422 RESID 382 (G): H 8.169 8.169 8.031 0.138 RESID 383 (L): N 120.610 120.610 122.646 -2.036 RESID 383 (L): HA 4.151 4.151 3.980 0.171 RESID 383 (L): C 180.087 180.087 179.005 1.082 RESID 383 (L): CA 57.974 57.974 57.683 0.291 RESID 383 (L): CB 42.125 42.125 41.676 0.449 RESID 383 (L): H 7.568 7.568 8.029 -0.461 RESID 384 (I): N 120.213 120.213 119.502 0.711 RESID 384 (I): HA 3.416 3.416 3.573 -0.157 RESID 384 (I): C 178.310 178.310 178.063 0.247 RESID 384 (I): CA 66.069 66.069 65.564 0.505 RESID 384 (I): CB 38.233 38.233 37.743 0.490 RESID 384 (I): H 8.057 8.057 7.895 0.162 RESID 385 (V): N 115.546 115.546 114.710 0.836 RESID 385 (V): HA 3.560 3.560 3.616 -0.056 RESID 385 (V): C 177.921 177.921 176.705 1.216 RESID 385 (V): CA 66.702 66.702 65.414 1.288 RESID 385 (V): CB 31.565 31.565 31.751 -0.186 RESID 385 (V): H 8.672 8.672 8.067 0.605 RESID 386 (D): N 117.831 117.831 118.415 -0.584 RESID 386 (D): HA 4.571 4.571 4.500 0.071 RESID 386 (D): C 177.238 177.238 177.639 -0.401 RESID 386 (D): CA 56.184 56.184 56.160 0.024 RESID 386 (D): CB 40.632 40.632 41.424 -0.792 RESID 386 (D): H 7.988 7.988 8.032 -0.044 RESID 387 (S): N 114.761 114.761 114.392 0.369 RESID 387 (S): HA 4.577 4.577 4.441 0.136 RESID 387 (S): C 173.645 173.645 174.380 -0.735 RESID 387 (S): CA 59.694 59.694 59.991 -0.297 RESID 387 (S): CB 64.588 64.588 64.026 0.562 RESID 387 (S): H 7.755 7.755 7.574 0.181 RESID 388 (L): N 121.610 121.610 120.872 0.738 RESID 388 (L): HA 4.506 4.506 4.406 0.100 RESID 388 (L): C 177.071 177.071 174.638 2.433 RESID 388 (L): CA 54.490 54.490 53.754 0.736 RESID 388 (L): CB 42.414 42.414 43.484 -1.070 RESID 388 (L): H 7.083 7.083 7.223 -0.140 RESID 389 (N): N 122.154 122.154 116.670 5.484 RESID 389 (N): HA 4.748 4.748 4.824 -0.076 RESID 389 (N): C 175.144 175.144 175.813 -0.669 RESID 389 (N): CA 51.898 51.898 51.618 0.280 RESID 389 (N): CB 37.762 37.762 40.095 -2.333 RESID 389 (N): H 9.587 9.587 8.118 1.469 RESID 390 (D): N 116.882 116.882 118.747 -1.865 RESID 390 (D): HA 4.288 4.288 4.234 0.054 RESID 390 (D): C 178.601 178.601 177.758 0.843 RESID 390 (D): CA 58.992 58.992 57.492 1.500 RESID 390 (D): CB 40.168 40.168 40.519 -0.351 RESID 390 (D): H 8.504 8.504 8.858 -0.354 RESID 391 (E): N 119.807 119.807 118.742 1.065 RESID 391 (E): HA 4.048 4.048 4.083 -0.035 RESID 391 (E): C 179.549 179.549 179.300 0.249 RESID 391 (E): CA 59.943 59.943 59.349 0.594 RESID 391 (E): CB 29.119 29.119 28.949 0.170 RESID 391 (E): H 8.318 8.318 8.776 -0.458 RESID 392 (E): N 121.747 121.747 119.892 1.855 RESID 392 (E): HA 4.151 4.151 4.155 -0.004 RESID 392 (E): C 180.544 180.544 179.141 1.403 RESID 392 (E): CA 58.307 58.307 58.568 -0.261 RESID 392 (E): CB 30.933 30.933 29.287 1.646 RESID 392 (E): H 8.709 8.709 7.776 0.933 RESID 393 (L): N 123.523 123.523 121.201 2.322 RESID 393 (L): HA 3.923 3.923 4.101 -0.178 RESID 393 (L): C 178.151 178.151 179.534 -1.383 RESID 393 (L): CA 58.642 58.642 57.911 0.730 RESID 393 (L): CB 42.304 42.304 41.679 0.625 RESID 393 (L): H 8.930 8.930 8.323 0.607 RESID 394 (V): N 118.071 118.071 118.841 -0.770 RESID 394 (V): HA 3.527 3.527 3.689 -0.162 RESID 394 (V): C 177.701 177.701 177.720 -0.019 RESID 394 (V): CA 66.494 66.494 65.429 1.065 RESID 394 (V): CB 32.103 32.103 30.777 1.326 RESID 394 (V): H 7.304 7.304 8.026 -0.722 RESID 395 (S): N 112.686 112.686 115.326 -2.640 RESID 395 (S): HA 4.238 4.238 4.131 0.107 RESID 395 (S): C 177.618 177.618 176.643 0.975 RESID 395 (S): CA 61.410 61.410 62.306 -0.896 RESID 395 (S): CB 63.002 63.002 62.874 0.128 RESID 395 (S): H 7.906 7.906 7.834 0.072 RESID 396 (T): N 118.003 118.003 114.990 3.013 RESID 396 (T): HA 3.767 3.767 4.026 -0.259 RESID 396 (T): C 175.404 175.404 176.398 -0.994 RESID 396 (T): CA 67.763 67.763 65.280 2.483 RESID 396 (T): CB 68.498 68.498 68.681 -0.183 RESID 396 (T): H 8.511 8.511 8.219 0.292 RESID 397 (A): N 123.373 123.373 124.907 -1.534 RESID 397 (A): HA 3.857 3.857 3.902 -0.045 RESID 397 (A): C 180.173 180.173 178.975 1.198 RESID 397 (A): CA 56.079 56.079 55.158 0.921 RESID 397 (A): CB 17.767 17.767 18.241 -0.474 RESID 397 (A): H 8.268 8.268 8.344 -0.076 RESID 398 (D): N 118.963 118.963 117.871 1.092 RESID 398 (D): HA 4.382 4.382 4.313 0.069 RESID 398 (D): C 179.471 179.471 178.642 0.829 RESID 398 (D): CA 57.692 57.692 57.505 0.187 RESID 398 (D): CB 40.015 40.015 40.901 -0.886 RESID 398 (D): H 8.585 8.585 8.440 0.145 RESID 399 (K): N 120.591 120.591 117.604 2.987 RESID 399 (K): HA 4.050 4.050 4.102 -0.052 RESID 399 (K): C 180.082 180.082 178.845 1.237 RESID 399 (K): CA 60.001 60.001 58.198 1.803 RESID 399 (K): CB 34.080 34.080 32.042 2.038 RESID 399 (K): H 8.003 8.003 7.452 0.551 RESID 400 (I): N 120.602 120.602 119.579 1.023 RESID 400 (I): HA 3.687 3.687 3.949 -0.262 RESID 400 (I): C 177.770 177.770 177.975 -0.205 RESID 400 (I): CA 64.860 64.860 64.506 0.354 RESID 400 (I): CB 38.253 38.253 37.747 0.506 RESID 400 (I): H 7.877 7.877 7.431 0.446 RESID 401 (K): N 120.036 120.036 119.002 1.034 RESID 401 (K): HA 4.032 4.032 4.078 -0.046 RESID 401 (K): C 178.423 178.423 178.813 -0.390 RESID 401 (K): CA 58.735 58.735 58.606 0.129 RESID 401 (K): CB 32.325 32.325 31.620 0.705 RESID 401 (K): H 8.260 8.260 7.754 0.506 RESID 402 (A): N 118.655 118.655 121.045 -2.390 RESID 402 (A): HA 4.205 4.205 4.224 -0.019 RESID 402 (A): C 177.949 177.949 178.562 -0.613 RESID 402 (A): CA 53.673 53.673 54.103 -0.430 RESID 402 (A): CB 19.018 19.018 19.238 -0.220 RESID 402 (A): H 7.564 7.564 7.550 0.014 RESID 403 (N): N 113.964 113.964 117.006 -3.042 RESID 403 (N): HA 4.841 4.841 4.947 -0.106 RESID 403 (N): C 174.866 174.866 174.305 0.561 RESID 403 (N): CA 52.485 52.485 51.875 0.610 RESID 403 (N): CB 37.659 37.659 38.331 -0.672 RESID 403 (N): H 7.397 7.397 7.993 -0.596 RESID 404 (A): N 131.057 131.057 124.431 6.626 RESID 404 (A): HA 4.160 4.160 4.238 -0.078 RESID 404 (A): C 180.575 180.575 177.951 2.624 RESID 404 (A): CA 56.271 56.271 54.911 1.360 RESID 404 (A): CB 18.357 18.357 19.319 -0.962 RESID 404 (A): H 9.143 9.143 8.150 0.993 RESID 405 (A): N 117.862 117.862 118.985 -1.123 RESID 405 (A): HA 4.362 4.362 4.231 0.131 RESID 405 (A): C 179.218 179.218 177.856 1.362 RESID 405 (A): CA 53.931 53.931 53.500 0.431 RESID 405 (A): CB 18.226 18.226 18.649 -0.423 RESID 405 (A): H 8.315 8.315 8.219 0.096 RESID 406 (G): N 106.895 106.895 105.042 1.853 RESID 406 (G): C 175.175 175.175 174.357 0.818 RESID 406 (G): CA 45.363 45.363 43.508 1.855 RESID 406 (G): H 7.908 7.908 8.023 -0.115 RESID 407 (A): N 120.775 120.775 124.736 -3.961 RESID 407 (A): HA 3.971 3.971 4.139 -0.168 RESID 407 (A): C 177.879 177.879 178.673 -0.794 RESID 407 (A): CA 56.076 56.076 54.685 1.391 RESID 407 (A): CB 19.120 19.120 18.920 0.200 RESID 407 (A): H 7.574 7.574 8.072 -0.498 RESID 408 (K): N 117.628 117.628 119.754 -2.126 RESID 408 (K): HA 3.352 3.352 3.926 -0.574 RESID 408 (K): C 178.064 178.064 177.872 0.192 RESID 408 (K): CA 61.404 61.404 59.807 1.597 RESID 408 (K): CB 31.311 31.311 31.452 -0.141 RESID 408 (K): H 8.755 8.755 8.647 0.108 RESID 409 (E): N 116.005 116.005 117.041 -1.036 RESID 409 (E): HA 3.994 3.994 4.085 -0.091 RESID 409 (E): C 179.508 179.508 178.117 1.391 RESID 409 (E): CA 59.300 59.300 58.989 0.311 RESID 409 (E): CB 28.978 28.978 28.634 0.344 RESID 409 (E): H 7.708 7.708 8.337 -0.629 RESID 410 (V): N 120.216 120.216 121.004 -0.788 RESID 410 (V): HA 3.786 3.786 3.744 0.042 RESID 410 (V): C 179.087 179.087 177.735 1.352 RESID 410 (V): CA 66.066 66.066 66.283 -0.217 RESID 410 (V): CB 32.060 32.060 31.598 0.462 RESID 410 (V): H 7.494 7.494 7.469 0.025 RESID 411 (L): N 121.293 121.293 120.342 0.951 RESID 411 (L): HA 3.871 3.871 3.732 0.139 RESID 411 (L): C 178.844 178.844 179.064 -0.220 RESID 411 (L): CA 58.100 58.100 57.927 0.173 RESID 411 (L): CB 42.047 42.047 39.840 2.207 RESID 411 (L): H 8.371 8.371 7.959 0.412 RESID 412 (K): N 119.536 119.536 118.628 0.908 RESID 412 (K): HA 4.206 4.206 4.324 -0.118 RESID 412 (K): C 179.347 179.347 179.373 -0.026 RESID 412 (K): CA 60.924 60.924 60.059 0.865 RESID 412 (K): CB 32.216 32.216 32.120 0.096 RESID 412 (K): H 8.818 8.818 8.562 0.256 RESID 413 (E): N 120.780 120.780 118.797 1.983 RESID 413 (E): HA 4.127 4.127 4.146 -0.019 RESID 413 (E): C 179.469 179.469 178.790 0.679 RESID 413 (E): CA 59.720 59.720 59.190 0.530 RESID 413 (E): CB 29.021 29.021 29.093 -0.072 RESID 413 (E): H 7.882 7.882 7.580 0.302 RESID 414 (S): N 116.823 116.823 116.316 0.507 RESID 414 (S): HA 3.765 3.765 4.052 -0.287 RESID 414 (S): C 176.091 176.091 176.165 -0.074 RESID 414 (S): CA 63.550 63.550 61.873 1.677 RESID 414 (S): CB 63.718 63.718 62.730 0.988 RESID 414 (S): H 8.296 8.296 8.188 0.108 RESID 415 (A): N 123.230 123.230 124.571 -1.341 RESID 415 (A): HA 3.831 3.831 3.889 -0.058 RESID 415 (A): C 177.963 177.963 179.079 -1.116 RESID 415 (A): CA 55.415 55.415 55.518 -0.103 RESID 415 (A): CB 19.432 19.432 18.304 1.128 RESID 415 (A): H 8.805 8.805 8.360 0.445 RESID 416 (K): N 117.753 117.753 118.468 -0.715 RESID 416 (K): HA 3.972 3.972 4.069 -0.097 RESID 416 (K): C 178.198 178.198 179.066 -0.868 RESID 416 (K): CA 59.817 59.817 58.989 0.828 RESID 416 (K): CB 32.247 32.247 31.992 0.255 RESID 416 (K): H 8.085 8.085 8.170 -0.085 RESID 417 (T): N 114.597 114.597 117.094 -2.497 RESID 417 (T): HA 4.075 4.075 4.024 0.051 RESID 417 (T): C 177.541 177.541 176.914 0.627 RESID 417 (T): CA 66.473 66.473 66.812 -0.340 RESID 417 (T): CB 69.070 69.070 68.453 0.617 RESID 417 (T): H 7.923 7.923 7.687 0.236 RESID 418 (I): N 124.160 124.160 122.173 1.987 RESID 418 (I): HA 3.662 3.662 3.629 0.033 RESID 418 (I): C 178.114 178.114 177.561 0.553 RESID 418 (I): CA 65.626 65.626 65.867 -0.241 RESID 418 (I): CB 38.297 38.297 37.532 0.765 RESID 418 (I): H 7.984 7.984 8.320 -0.336 RESID 419 (V): N 121.566 121.566 120.244 1.322 RESID 419 (V): HA 4.156 4.156 4.137 0.019 RESID 419 (V): C 181.424 181.424 179.477 1.947 RESID 419 (V): CA 65.808 65.808 65.489 0.319 RESID 419 (V): CB 31.892 31.892 30.994 0.898 RESID 419 (V): H 8.551 8.551 8.216 0.335 RESID 420 (D): N 123.788 123.788 121.748 2.040 RESID 420 (D): HA 4.477 4.477 4.459 0.018 RESID 420 (D): C 178.220 178.220 177.983 0.237 RESID 420 (D): CA 57.548 57.548 56.822 0.727 RESID 420 (D): CB 39.850 39.850 40.946 -1.096 RESID 420 (D): H 9.354 9.354 8.347 1.007 RESID 421 (S): N 111.960 111.960 112.510 -0.550 RESID 421 (S): HA 4.526 4.526 4.488 0.038 RESID 421 (S): C 175.345 175.345 174.627 0.718 RESID 421 (S): CA 59.433 59.433 58.802 0.631 RESID 421 (S): CB 64.264 64.264 63.835 0.429 RESID 421 (S): H 7.862 7.862 7.835 0.027 RESID 422 (G): N 110.240 110.240 108.864 1.376 RESID 422 (G): C 175.158 175.158 175.241 -0.083 RESID 422 (G): CA 45.606 45.606 46.113 -0.507 RESID 422 (G): H 8.063 8.063 7.668 0.395 RESID 423 (K): N 120.213 120.213 119.266 0.947 RESID 423 (K): HA 4.083 4.083 4.210 -0.127 RESID 423 (K): C 176.681 176.681 176.590 0.091 RESID 423 (K): CA 59.417 59.417 58.031 1.386 RESID 423 (K): CB 33.453 33.453 33.390 0.063 RESID 423 (K): H 7.992 7.992 8.139 -0.147 RESID 424 (L): N 114.357 114.357 120.328 -5.971 RESID 424 (L): HA 4.848 4.848 4.808 0.040 RESID 424 (L): C 174.161 174.161 173.926 0.235 RESID 424 (L): CA 52.225 52.225 51.733 0.492 RESID 424 (L): CB 46.075 46.075 44.351 1.724 RESID 424 (L): H 6.865 6.865 7.297 -0.432 RESID 425 (P): HA 4.650 4.650 4.642 0.008 RESID 425 (P): C 177.559 177.559 178.149 -0.590 RESID 425 (P): CA 61.643 61.643 62.790 -1.147 RESID 425 (P): CB 32.422 32.422 32.298 0.124 RESID 426 (S): N 117.043 117.043 118.872 -1.829 RESID 426 (S): HA 3.824 3.824 4.019 -0.195 RESID 426 (S): C 177.202 177.202 176.448 0.754 RESID 426 (S): CA 61.708 61.708 62.133 -0.424 RESID 426 (S): CB 62.706 62.706 62.434 0.272 RESID 426 (S): H 8.999 8.999 8.808 0.191 RESID 427 (S): N 114.761 114.761 115.615 -0.854 RESID 427 (S): HA 4.112 4.112 4.349 -0.237 RESID 427 (S): C 176.526 176.526 175.511 1.015 RESID 427 (S): CA 60.650 60.650 60.871 -0.221 RESID 427 (S): CB 62.213 62.213 62.777 -0.564 RESID 427 (S): H 8.115 8.115 8.121 -0.006 RESID 428 (L): N 120.408 120.408 119.721 0.687 RESID 428 (L): HA 4.435 4.435 4.223 0.212 RESID 428 (L): C 176.698 176.698 177.147 -0.449 RESID 428 (L): CA 55.847 55.847 56.395 -0.548 RESID 428 (L): CB 42.586 42.586 42.002 0.584 RESID 428 (L): H 7.320 7.320 7.954 -0.634 RESID 429 (L): N 117.860 117.860 115.370 2.490 RESID 429 (L): HA 4.995 4.995 4.582 0.413 RESID 429 (L): C 178.320 178.320 178.426 -0.106 RESID 429 (L): CA 52.672 52.672 55.813 -3.142 RESID 429 (L): CB 43.039 43.039 43.411 -0.372 RESID 429 (L): H 7.325 7.325 7.583 -0.258 RESID 430 (S): N 112.664 112.664 114.736 -2.072 RESID 430 (S): HA 4.259 4.259 4.020 0.239 RESID 430 (S): C 175.288 175.288 176.381 -1.093 RESID 430 (S): CA 61.247 61.247 61.362 -0.115 RESID 430 (S): CB 64.058 64.058 61.522 2.536 RESID 430 (S): H 6.990 6.990 8.690 -1.700 RESID 431 (Y): N 125.624 125.624 123.676 1.948 RESID 431 (Y): HA 4.060 4.060 4.065 -0.005 RESID 431 (Y): C 176.064 176.064 175.147 0.917 RESID 431 (Y): CA 61.449 61.449 61.250 0.199 RESID 431 (Y): CB 38.282 38.282 38.426 -0.144 RESID 431 (Y): H 10.433 10.433 8.439 1.994 RESID 432 (F): N 113.203 113.203 111.345 1.858 RESID 432 (F): HA 4.314 4.314 4.606 -0.292 RESID 432 (F): C 173.901 173.901 175.052 -1.151 RESID 432 (F): CA 59.810 59.810 58.174 1.636 RESID 432 (F): CB 43.249 43.249 39.080 4.169 RESID 432 (F): H 7.955 7.955 8.080 -0.125 N HA C CA CB H RESID 348 (K): 3.965 -0.035 0.345 0.860 0.479 0.253 RESID 349 (A): 0.661 -0.209 0.541 0.420 0.129 0.820 RESID 350 (A): -0.222 0.223 -0.653 -0.482 0.101 -0.327 RESID 351 (K): 1.489 0.282 -0.636 -0.020 0.299 -0.333 RESID 352 (K): -0.329 -0.132 0.894 0.770 0.307 0.253 RESID 353 (K): -0.366 0.082 0.368 0.223 -0.054 -0.406 RESID 354 (N): 2.363 0.071 -0.219 0.503 -0.103 -0.003 RESID 355 (K): -1.281 -0.095 -0.590 1.756 0.621 0.935 RESID 356 (R): 0.235 -0.230 -0.681 0.432 0.543 -0.182 RESID 357 (A): -2.237 0.029 1.834 0.229 -0.447 0.010 RESID 358 (I): -0.749 -0.169 1.599 2.890 1.888 0.105 RESID 359 (R): -0.202 -0.049 -0.084 0.398 0.787 1.160 RESID 360 (N): -1.995 0.192 -0.848 -1.678 0.112 -0.014 RESID 361 (S): -0.966 -0.062 0.322 0.301 0.905 0.056 RESID 362 (A): 0.988 0.028 0.381 0.880 0.531 -0.738 RESID 363 (K): 4.577 -1.138 1.150 1.009 -0.603 0.809 RESID 364 (E): 0.179 -0.191 -1.280 0.337 -1.018 -0.036 RESID 365 (A): 1.403 0.056 1.989 -0.196 -1.385 -0.883 RESID 366 (D): 5.322 0.112 0.546 1.343 -1.538 1.052 RESID 367 (Y): -10.154 -1.469 -1.538 2.583 -3.892 -0.371 RESID 368 (F): -5.848 0.462 0.777 -2.158 0.194 0.302 RESID 369 (G): 0.158 ----- 0.255 0.233 ----- -0.655 RESID 370 (D): 4.085 0.454 0.003 -0.345 0.113 0.430 RESID 371 (A): -1.744 -0.361 0.350 1.498 -0.481 -0.192 RESID 372 (D): -0.973 -0.081 -0.173 -0.226 -1.206 0.383 RESID 373 (K): 3.960 0.069 -0.784 -0.441 0.202 0.307 RESID 374 (A): -1.643 -0.978 -1.171 1.258 0.370 -1.274 RESID 375 (T): -2.755 0.020 1.416 -0.025 0.009 -0.176 RESID 376 (T): 1.156 0.044 -1.075 -0.621 0.883 -0.412 RESID 377 (I): -0.313 -0.373 0.322 1.030 0.720 -0.172 RESID 378 (D): -2.499 0.395 1.552 0.053 -1.307 0.591 RESID 379 (E): 1.616 0.144 0.664 0.245 -0.496 -0.123 RESID 380 (Q): 1.679 0.098 -0.378 0.933 0.442 -0.200 RESID 381 (V): 0.888 -0.122 0.112 1.191 0.494 1.286 RESID 382 (G): -1.362 ----- -1.498 0.422 ----- 0.138 RESID 383 (L): -2.036 0.171 1.082 0.291 0.449 -0.461 RESID 384 (I): 0.711 -0.157 0.247 0.505 0.490 0.162 RESID 385 (V): 0.836 -0.056 1.216 1.288 -0.186 0.605 RESID 386 (D): -0.584 0.071 -0.401 0.024 -0.792 -0.044 RESID 387 (S): 0.369 0.136 -0.735 -0.297 0.562 0.181 RESID 388 (L): 0.738 0.100 2.433 0.736 -1.070 -0.140 RESID 389 (N): 5.484 -0.076 -0.669 0.280 -2.333 1.469 RESID 390 (D): -1.865 0.054 0.843 1.500 -0.351 -0.354 RESID 391 (E): 1.065 -0.035 0.249 0.594 0.170 -0.458 RESID 392 (E): 1.855 -0.004 1.403 -0.261 1.646 0.933 RESID 393 (L): 2.322 -0.178 -1.383 0.730 0.625 0.607 RESID 394 (V): -0.770 -0.162 -0.019 1.065 1.326 -0.722 RESID 395 (S): -2.640 0.107 0.975 -0.896 0.128 0.072 RESID 396 (T): 3.013 -0.259 -0.994 2.483 -0.183 0.292 RESID 397 (A): -1.534 -0.045 1.198 0.921 -0.474 -0.076 RESID 398 (D): 1.092 0.069 0.829 0.187 -0.886 0.145 RESID 399 (K): 2.987 -0.052 1.237 1.803 2.038 0.551 RESID 400 (I): 1.023 -0.262 -0.205 0.354 0.506 0.446 RESID 401 (K): 1.034 -0.046 -0.390 0.129 0.705 0.506 RESID 402 (A): -2.390 -0.019 -0.613 -0.430 -0.220 0.014 RESID 403 (N): -3.042 -0.106 0.561 0.610 -0.672 -0.596 RESID 404 (A): 6.626 -0.078 2.624 1.360 -0.962 0.993 RESID 405 (A): -1.123 0.131 1.362 0.431 -0.423 0.096 RESID 406 (G): 1.853 ----- 0.818 1.855 ----- -0.115 RESID 407 (A): -3.961 -0.168 -0.794 1.391 0.200 -0.498 RESID 408 (K): -2.126 -0.574 0.192 1.597 -0.141 0.108 RESID 409 (E): -1.036 -0.091 1.391 0.311 0.344 -0.629 RESID 410 (V): -0.788 0.042 1.352 -0.217 0.462 0.025 RESID 411 (L): 0.951 0.139 -0.220 0.173 2.207 0.412 RESID 412 (K): 0.908 -0.118 -0.026 0.865 0.096 0.256 RESID 413 (E): 1.983 -0.019 0.679 0.530 -0.072 0.302 RESID 414 (S): 0.507 -0.287 -0.074 1.677 0.988 0.108 RESID 415 (A): -1.341 -0.058 -1.116 -0.103 1.128 0.445 RESID 416 (K): -0.715 -0.097 -0.868 0.828 0.255 -0.085 RESID 417 (T): -2.497 0.051 0.627 -0.340 0.617 0.236 RESID 418 (I): 1.987 0.033 0.553 -0.241 0.765 -0.336 RESID 419 (V): 1.322 0.019 1.947 0.319 0.898 0.335 RESID 420 (D): 2.040 0.018 0.237 0.727 -1.096 1.007 RESID 421 (S): -0.550 0.038 0.718 0.631 0.429 0.027 RESID 422 (G): 1.376 ----- -0.083 -0.507 ----- 0.395 RESID 423 (K): 0.947 -0.127 0.091 1.386 0.063 -0.147 RESID 424 (L): -5.971 0.040 0.235 0.492 1.724 -0.432 RESID 425 (P): ----- 0.008 -0.590 -1.147 0.124 ----- RESID 426 (S): -1.829 -0.195 0.754 -0.424 0.272 0.191 RESID 427 (S): -0.854 -0.237 1.015 -0.221 -0.564 -0.006 RESID 428 (L): 0.687 0.212 -0.449 -0.548 0.584 -0.634 RESID 429 (L): 2.490 0.413 -0.106 -3.142 -0.372 -0.258 RESID 430 (S): -2.072 0.239 -1.093 -0.115 2.536 -1.700 RESID 431 (Y): 1.948 -0.005 0.917 0.199 -0.144 1.994 RESID 432 (F): 1.858 -0.292 -1.151 1.636 4.169 -0.125 DATA CS_STAT_INFO N RMS: 2.522 ppm Count: 85 Average Difference: -0.114 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 82 Average Difference: 0.055 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 86 Average Difference: -0.227 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 1.039 ppm Count: 86 Average Difference: -0.413 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 82 Average Difference: -0.161 +/- 1.054 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 85 Average Difference: -0.083 +/- 0.583 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 114.402 2.339 RESID 347 (S): HA 4.355 4.355 4.808 -0.453 RESID 347 (S): C 176.272 176.272 173.844 2.428 RESID 347 (S): CA 59.651 59.651 57.954 1.697 RESID 347 (S): CB 63.231 63.231 66.216 -2.985 RESID 347 (S): H 8.311 8.311 8.141 0.170 RESID 348 (K): N 124.398 124.398 122.291 2.107 RESID 348 (K): HA 4.142 4.142 4.262 -0.120 RESID 348 (K): C 178.743 178.743 178.686 0.057 RESID 348 (K): CA 59.304 59.304 59.059 0.245 RESID 348 (K): CB 32.301 32.301 32.327 -0.026 RESID 348 (K): H 8.611 8.611 8.655 -0.044 RESID 349 (A): N 122.494 122.494 122.627 -0.133 RESID 349 (A): HA 4.137 4.137 4.190 -0.053 RESID 349 (A): C 179.869 179.869 179.636 0.233 RESID 349 (A): CA 54.811 54.811 54.763 0.048 RESID 349 (A): CB 18.284 18.284 18.023 0.262 RESID 349 (A): H 8.245 8.245 8.306 -0.061 RESID 350 (A): N 121.576 121.576 121.751 -0.175 RESID 350 (A): HA 4.136 4.136 4.107 0.029 RESID 350 (A): C 178.743 178.743 179.482 -0.739 RESID 350 (A): CA 54.632 54.632 54.883 -0.251 RESID 350 (A): CB 18.299 18.299 18.115 0.184 RESID 350 (A): H 8.014 8.014 8.270 -0.256 RESID 351 (K): N 119.618 119.618 119.281 0.337 RESID 351 (K): HA 4.196 4.196 3.901 0.295 RESID 351 (K): C 178.485 178.485 178.407 0.078 RESID 351 (K): CA 60.014 60.014 60.034 -0.020 RESID 351 (K): CB 32.511 32.511 32.192 0.319 RESID 351 (K): H 7.831 7.831 8.291 -0.460 RESID 352 (K): N 118.080 118.080 118.747 -0.667 RESID 352 (K): HA 3.958 3.958 3.995 -0.037 RESID 352 (K): C 179.564 179.564 178.747 0.817 RESID 352 (K): CA 60.092 60.092 59.571 0.521 RESID 352 (K): CB 32.550 32.550 32.329 0.221 RESID 352 (K): H 7.905 7.905 7.850 0.055 RESID 353 (K): N 119.878 119.878 119.187 0.691 RESID 353 (K): HA 4.023 4.023 3.986 0.037 RESID 353 (K): C 179.270 179.270 179.038 0.232 RESID 353 (K): CA 59.806 59.806 59.568 0.238 RESID 353 (K): CB 32.324 32.324 32.326 -0.002 RESID 353 (K): H 7.934 7.934 7.613 0.321 RESID 354 (N): N 119.780 119.780 118.138 1.642 RESID 354 (N): HA 4.557 4.557 4.476 0.081 RESID 354 (N): C 177.395 177.395 177.697 -0.302 RESID 354 (N): CA 56.167 56.167 55.855 0.312 RESID 354 (N): CB 37.928 37.928 38.097 -0.169 RESID 354 (N): H 8.524 8.524 8.552 -0.028 RESID 355 (K): N 118.850 118.850 120.194 -1.344 RESID 355 (K): HA 3.820 3.820 3.901 -0.081 RESID 355 (K): C 178.266 178.266 178.903 -0.637 RESID 355 (K): CA 61.698 61.698 60.091 1.607 RESID 355 (K): CB 33.000 33.000 32.204 0.796 RESID 355 (K): H 8.599 8.599 8.505 0.094 RESID 356 (R): N 118.226 118.226 119.562 -1.336 RESID 356 (R): HA 3.940 3.940 4.097 -0.157 RESID 356 (R): C 177.676 177.676 178.289 -0.613 RESID 356 (R): CA 59.316 59.316 59.035 0.281 RESID 356 (R): CB 30.266 30.266 30.244 0.022 RESID 356 (R): H 7.809 7.809 7.647 0.162 RESID 357 (A): N 120.780 120.780 122.770 -1.990 RESID 357 (A): HA 4.104 4.104 4.040 0.064 RESID 357 (A): C 181.157 181.157 179.677 1.480 RESID 357 (A): CA 55.118 55.118 55.002 0.116 RESID 357 (A): CB 18.064 18.064 18.482 -0.418 RESID 357 (A): H 8.155 8.155 8.016 0.139 RESID 358 (I): N 116.468 116.468 117.938 -1.470 RESID 358 (I): HA 3.590 3.590 3.549 0.041 RESID 358 (I): C 179.458 179.458 178.119 1.339 RESID 358 (I): CA 65.775 65.775 65.212 0.563 RESID 358 (I): CB 38.592 38.592 37.669 0.923 RESID 358 (I): H 7.929 7.929 8.375 -0.446 RESID 359 (R): N 119.937 119.937 119.078 0.859 RESID 359 (R): HA 3.998 3.998 4.019 -0.021 RESID 359 (R): C 179.124 179.124 179.218 -0.094 RESID 359 (R): CA 60.029 60.029 59.730 0.299 RESID 359 (R): CB 30.576 30.576 29.858 0.718 RESID 359 (R): H 8.672 8.672 7.678 0.994 RESID 360 (N): N 116.359 116.359 118.241 -1.882 RESID 360 (N): HA 4.575 4.575 4.403 0.172 RESID 360 (N): C 175.723 175.723 176.513 -0.790 RESID 360 (N): CA 54.215 54.215 55.804 -1.589 RESID 360 (N): CB 38.575 38.575 38.530 0.045 RESID 360 (N): H 8.454 8.454 8.452 0.002 RESID 361 (S): N 115.734 115.734 116.295 -0.561 RESID 361 (S): HA 3.995 3.995 4.178 -0.183 RESID 361 (S): C 176.129 176.129 175.908 0.221 RESID 361 (S): CA 62.349 62.349 61.827 0.522 RESID 361 (S): CB 63.664 63.664 62.932 0.732 RESID 361 (S): H 7.617 7.617 7.800 -0.183 RESID 362 (A): N 124.421 124.421 123.827 0.594 RESID 362 (A): HA 3.770 3.770 3.793 -0.023 RESID 362 (A): C 178.482 178.482 177.930 0.552 RESID 362 (A): CA 54.821 54.821 53.979 0.842 RESID 362 (A): CB 18.347 18.347 17.950 0.397 RESID 362 (A): H 6.868 6.868 7.605 -0.737 RESID 363 (K): N 122.319 122.319 117.886 4.433 RESID 363 (K): HA 2.913 2.913 4.023 -1.110 RESID 363 (K): C 180.669 180.669 179.468 1.201 RESID 363 (K): CA 59.567 59.567 58.766 0.801 RESID 363 (K): CB 31.563 31.563 32.339 -0.776 RESID 363 (K): H 8.317 8.317 7.478 0.839 RESID 364 (E): N 118.666 118.666 118.431 0.235 RESID 364 (E): HA 4.015 4.015 4.194 -0.179 RESID 364 (E): C 176.609 176.609 178.144 -1.535 RESID 364 (E): CA 58.674 58.674 58.467 0.207 RESID 364 (E): CB 29.058 29.058 30.024 -0.966 RESID 364 (E): H 7.935 7.935 8.174 -0.239 RESID 365 (A): N 121.145 121.145 119.389 1.756 RESID 365 (A): HA 4.663 4.663 4.580 0.083 RESID 365 (A): C 177.688 177.688 175.688 2.000 RESID 365 (A): CA 50.931 50.931 50.875 0.056 RESID 365 (A): CB 18.566 18.566 19.745 -1.179 RESID 365 (A): H 7.049 7.049 7.904 -0.855 RESID 366 (D): N 121.103 121.103 116.400 4.703 RESID 366 (D): HA 4.338 4.338 4.213 0.125 RESID 366 (D): C 175.644 175.644 174.950 0.694 RESID 366 (D): CA 55.898 55.898 54.565 1.333 RESID 366 (D): CB 39.353 39.353 40.921 -1.568 RESID 366 (D): H 8.099 8.099 7.181 0.918 RESID 367 (Y): N 110.700 110.700 120.230 -9.530 RESID 367 (Y): HA 2.485 2.485 4.022 -1.537 RESID 367 (Y): C 174.307 174.307 175.917 -1.610 RESID 367 (Y): CA 61.064 61.064 57.937 3.127 RESID 367 (Y): CB 34.242 34.242 38.108 -3.866 RESID 367 (Y): H 8.364 8.364 8.775 -0.411 RESID 368 (F): N 111.305 111.305 117.336 -6.031 RESID 368 (F): HA 4.666 4.666 4.209 0.457 RESID 368 (F): C 177.162 177.162 176.545 0.617 RESID 368 (F): CA 56.561 56.561 58.601 -2.040 RESID 368 (F): CB 36.514 36.514 36.060 0.454 RESID 368 (F): H 7.666 7.666 7.643 0.023 RESID 369 (G): N 106.300 106.300 106.319 -0.019 RESID 369 (G): C 174.446 174.446 174.410 0.036 RESID 369 (G): CA 45.780 45.780 45.053 0.727 RESID 369 (G): H 7.671 7.671 8.252 -0.581 RESID 370 (D): N 122.876 122.876 120.781 2.095 RESID 370 (D): HA 5.323 5.323 4.867 0.456 RESID 370 (D): C 176.360 176.360 176.238 0.122 RESID 370 (D): CA 53.322 53.322 53.918 -0.596 RESID 370 (D): CB 41.391 41.391 41.499 -0.108 RESID 370 (D): H 8.331 8.331 8.090 0.241 RESID 371 (A): N 121.771 121.771 123.462 -1.691 RESID 371 (A): HA 3.600 3.600 3.707 -0.107 RESID 371 (A): C 179.111 179.111 178.635 0.476 RESID 371 (A): CA 56.038 56.038 54.573 1.465 RESID 371 (A): CB 17.942 17.942 18.430 -0.488 RESID 371 (A): H 8.282 8.282 8.313 -0.031 RESID 372 (D): N 116.273 116.273 115.872 0.401 RESID 372 (D): HA 4.359 4.359 4.443 -0.084 RESID 372 (D): C 177.019 177.019 176.754 0.265 RESID 372 (D): CA 55.832 55.832 55.613 0.219 RESID 372 (D): CB 39.190 39.190 40.569 -1.379 RESID 372 (D): H 9.068 9.068 8.721 0.347 RESID 373 (K): N 120.180 120.180 116.455 3.725 RESID 373 (K): HA 4.723 4.723 4.641 0.082 RESID 373 (K): C 175.542 175.542 176.212 -0.670 RESID 373 (K): CA 54.787 54.787 55.235 -0.448 RESID 373 (K): CB 32.179 32.179 31.935 0.244 RESID 373 (K): H 8.050 8.050 7.679 0.371 RESID 374 (A): N 122.498 122.498 123.782 -1.284 RESID 374 (A): HA 3.068 3.068 3.937 -0.869 RESID 374 (A): C 177.781 177.781 179.164 -1.383 RESID 374 (A): CA 56.962 56.962 56.177 0.785 RESID 374 (A): CB 17.855 17.855 18.032 -0.176 RESID 374 (A): H 7.045 7.045 7.443 -0.398 RESID 375 (T): N 108.573 108.573 112.988 -4.415 RESID 375 (T): HA 4.044 4.044 3.989 0.055 RESID 375 (T): C 177.647 177.647 176.513 1.134 RESID 375 (T): CA 66.201 66.201 67.758 -1.558 RESID 375 (T): CB 68.334 68.334 68.005 0.329 RESID 375 (T): H 8.285 8.285 8.336 -0.051 RESID 376 (T): N 120.018 120.018 119.727 0.291 RESID 376 (T): HA 4.147 4.147 4.082 0.065 RESID 376 (T): C 175.499 175.499 176.603 -1.104 RESID 376 (T): CA 66.145 66.145 66.753 -0.608 RESID 376 (T): CB 69.382 69.382 68.394 0.988 RESID 376 (T): H 7.359 7.359 7.395 -0.036 RESID 377 (I): N 122.319 122.319 122.574 -0.255 RESID 377 (I): HA 3.168 3.168 3.559 -0.391 RESID 377 (I): C 177.879 177.879 177.369 0.510 RESID 377 (I): CA 67.070 67.070 65.915 1.155 RESID 377 (I): CB 38.257 38.257 37.477 0.780 RESID 377 (I): H 8.346 8.346 8.617 -0.271 RESID 378 (D): N 117.696 117.696 120.961 -3.265 RESID 378 (D): HA 4.739 4.739 4.291 0.448 RESID 378 (D): C 180.094 180.094 178.785 1.309 RESID 378 (D): CA 58.044 58.044 58.238 -0.194 RESID 378 (D): CB 39.648 39.648 40.907 -1.259 RESID 378 (D): H 8.991 8.991 8.597 0.394 RESID 379 (E): N 121.956 121.956 119.857 2.099 RESID 379 (E): HA 4.174 4.174 3.994 0.180 RESID 379 (E): C 179.679 179.679 179.292 0.387 RESID 379 (E): CA 59.572 59.572 59.447 0.124 RESID 379 (E): CB 29.324 29.324 29.688 -0.364 RESID 379 (E): H 7.946 7.946 8.394 -0.448 RESID 380 (Q): N 120.733 120.733 119.141 1.592 RESID 380 (Q): HA 4.171 4.171 4.112 0.059 RESID 380 (Q): C 178.288 178.288 178.842 -0.554 RESID 380 (Q): CA 59.994 59.994 59.119 0.875 RESID 380 (Q): CB 29.566 29.566 29.101 0.465 RESID 380 (Q): H 8.357 8.357 8.241 0.116 RESID 381 (V): N 120.353 120.353 119.730 0.623 RESID 381 (V): HA 3.536 3.536 3.793 -0.257 RESID 381 (V): C 178.220 178.220 178.180 0.040 RESID 381 (V): CA 67.557 67.557 66.474 1.083 RESID 381 (V): CB 31.349 31.349 30.936 0.413 RESID 381 (V): H 9.484 9.484 8.805 0.679 RESID 382 (G): N 106.926 106.926 108.230 -1.304 RESID 382 (G): C 174.843 174.843 176.382 -1.539 RESID 382 (G): CA 47.694 47.694 47.245 0.449 RESID 382 (G): H 8.169 8.169 8.183 -0.014 RESID 383 (L): N 120.610 120.610 122.558 -1.948 RESID 383 (L): HA 4.151 4.151 4.031 0.120 RESID 383 (L): C 180.087 180.087 179.042 1.045 RESID 383 (L): CA 57.974 57.974 57.527 0.447 RESID 383 (L): CB 42.125 42.125 41.788 0.336 RESID 383 (L): H 7.568 7.568 8.153 -0.585 RESID 384 (I): N 120.213 120.213 119.917 0.296 RESID 384 (I): HA 3.416 3.416 3.582 -0.166 RESID 384 (I): C 178.310 178.310 177.940 0.370 RESID 384 (I): CA 66.069 66.069 65.698 0.370 RESID 384 (I): CB 38.233 38.233 37.793 0.440 RESID 384 (I): H 8.057 8.057 8.046 0.011 RESID 385 (V): N 115.546 115.546 114.379 1.167 RESID 385 (V): HA 3.560 3.560 3.633 -0.073 RESID 385 (V): C 177.921 177.921 176.669 1.252 RESID 385 (V): CA 66.702 66.702 65.449 1.253 RESID 385 (V): CB 31.565 31.565 31.785 -0.220 RESID 385 (V): H 8.672 8.672 8.121 0.551 RESID 386 (D): N 117.831 117.831 118.624 -0.793 RESID 386 (D): HA 4.571 4.571 4.508 0.063 RESID 386 (D): C 177.238 177.238 178.307 -1.069 RESID 386 (D): CA 56.184 56.184 56.402 -0.218 RESID 386 (D): CB 40.632 40.632 41.685 -1.054 RESID 386 (D): H 7.988 7.988 7.774 0.214 RESID 387 (S): N 114.761 114.761 115.876 -1.115 RESID 387 (S): HA 4.577 4.577 4.363 0.214 RESID 387 (S): C 173.645 173.645 174.963 -1.318 RESID 387 (S): CA 59.694 59.694 60.105 -0.411 RESID 387 (S): CB 64.588 64.588 63.824 0.764 RESID 387 (S): H 7.755 7.755 7.864 -0.109 RESID 388 (L): N 121.610 121.610 120.639 0.971 RESID 388 (L): HA 4.506 4.506 4.327 0.179 RESID 388 (L): C 177.071 177.071 175.724 1.347 RESID 388 (L): CA 54.490 54.490 54.227 0.263 RESID 388 (L): CB 42.414 42.414 43.188 -0.774 RESID 388 (L): H 7.083 7.083 7.491 -0.408 RESID 389 (N): N 122.154 122.154 118.034 4.120 RESID 389 (N): HA 4.748 4.748 4.651 0.097 RESID 389 (N): C 175.144 175.144 175.484 -0.340 RESID 389 (N): CA 51.898 51.898 52.270 -0.372 RESID 389 (N): CB 37.762 37.762 39.858 -2.096 RESID 389 (N): H 9.587 9.587 8.071 1.516 RESID 390 (D): N 116.882 116.882 119.964 -3.082 RESID 390 (D): HA 4.288 4.288 4.242 0.046 RESID 390 (D): C 178.601 178.601 177.994 0.607 RESID 390 (D): CA 58.992 58.992 58.188 0.804 RESID 390 (D): CB 40.168 40.168 40.972 -0.804 RESID 390 (D): H 8.504 8.504 8.824 -0.320 RESID 391 (E): N 119.807 119.807 117.928 1.879 RESID 391 (E): HA 4.048 4.048 4.091 -0.043 RESID 391 (E): C 179.549 179.549 178.840 0.709 RESID 391 (E): CA 59.943 59.943 59.329 0.614 RESID 391 (E): CB 29.119 29.119 29.485 -0.366 RESID 391 (E): H 8.318 8.318 8.635 -0.317 RESID 392 (E): N 121.747 121.747 119.832 1.915 RESID 392 (E): HA 4.151 4.151 4.154 -0.003 RESID 392 (E): C 180.544 180.544 179.139 1.405 RESID 392 (E): CA 58.307 58.307 58.563 -0.256 RESID 392 (E): CB 30.933 30.933 29.281 1.652 RESID 392 (E): H 8.709 8.709 7.842 0.867 RESID 393 (L): N 123.523 123.523 121.101 2.422 RESID 393 (L): HA 3.923 3.923 4.070 -0.147 RESID 393 (L): C 178.151 178.151 179.507 -1.356 RESID 393 (L): CA 58.642 58.642 57.988 0.654 RESID 393 (L): CB 42.304 42.304 41.505 0.799 RESID 393 (L): H 8.930 8.930 8.040 0.890 RESID 394 (V): N 118.071 118.071 118.542 -0.471 RESID 394 (V): HA 3.527 3.527 3.659 -0.132 RESID 394 (V): C 177.701 177.701 177.618 0.083 RESID 394 (V): CA 66.494 66.494 65.543 0.951 RESID 394 (V): CB 32.103 32.103 31.140 0.963 RESID 394 (V): H 7.304 7.304 7.596 -0.292 RESID 395 (S): N 112.686 112.686 115.936 -3.250 RESID 395 (S): HA 4.238 4.238 4.142 0.096 RESID 395 (S): C 177.618 177.618 176.737 0.881 RESID 395 (S): CA 61.410 61.410 62.671 -1.261 RESID 395 (S): CB 63.002 63.002 63.066 -0.064 RESID 395 (S): H 7.906 7.906 7.730 0.176 RESID 396 (T): N 118.003 118.003 114.715 3.288 RESID 396 (T): HA 3.767 3.767 4.004 -0.237 RESID 396 (T): C 175.404 175.404 176.380 -0.976 RESID 396 (T): CA 67.763 67.763 65.542 2.221 RESID 396 (T): CB 68.498 68.498 68.809 -0.311 RESID 396 (T): H 8.511 8.511 8.266 0.245 RESID 397 (A): N 123.373 123.373 124.324 -0.951 RESID 397 (A): HA 3.857 3.857 3.921 -0.064 RESID 397 (A): C 180.173 180.173 179.168 1.005 RESID 397 (A): CA 56.079 56.079 55.243 0.836 RESID 397 (A): CB 17.767 17.767 18.376 -0.609 RESID 397 (A): H 8.268 8.268 8.007 0.261 RESID 398 (D): N 118.963 118.963 117.814 1.149 RESID 398 (D): HA 4.382 4.382 4.390 -0.008 RESID 398 (D): C 179.471 179.471 178.622 0.849 RESID 398 (D): CA 57.692 57.692 57.055 0.637 RESID 398 (D): CB 40.015 40.015 40.998 -0.983 RESID 398 (D): H 8.585 8.585 8.265 0.320 RESID 399 (K): N 120.591 120.591 119.334 1.257 RESID 399 (K): HA 4.050 4.050 4.029 0.021 RESID 399 (K): C 180.082 180.082 179.131 0.951 RESID 399 (K): CA 60.001 60.001 59.253 0.748 RESID 399 (K): CB 34.080 34.080 32.397 1.683 RESID 399 (K): H 8.003 8.003 7.615 0.388 RESID 400 (I): N 120.602 120.602 119.524 1.078 RESID 400 (I): HA 3.687 3.687 3.952 -0.265 RESID 400 (I): C 177.770 177.770 177.891 -0.121 RESID 400 (I): CA 64.860 64.860 64.465 0.395 RESID 400 (I): CB 38.253 38.253 37.837 0.416 RESID 400 (I): H 7.877 7.877 7.812 0.065 RESID 401 (K): N 120.036 120.036 118.629 1.407 RESID 401 (K): HA 4.032 4.032 4.143 -0.111 RESID 401 (K): C 178.423 178.423 178.031 0.392 RESID 401 (K): CA 58.735 58.735 58.110 0.625 RESID 401 (K): CB 32.325 32.325 31.572 0.753 RESID 401 (K): H 8.260 8.260 7.510 0.750 RESID 402 (A): N 118.655 118.655 120.911 -2.256 RESID 402 (A): HA 4.205 4.205 4.297 -0.092 RESID 402 (A): C 177.949 177.949 177.980 -0.031 RESID 402 (A): CA 53.673 53.673 53.434 0.240 RESID 402 (A): CB 19.018 19.018 19.583 -0.565 RESID 402 (A): H 7.564 7.564 7.489 0.075 RESID 403 (N): N 113.964 113.964 117.256 -3.292 RESID 403 (N): HA 4.841 4.841 4.821 0.020 RESID 403 (N): C 174.866 174.866 175.190 -0.324 RESID 403 (N): CA 52.485 52.485 52.739 -0.254 RESID 403 (N): CB 37.659 37.659 39.230 -1.571 RESID 403 (N): H 7.397 7.397 7.808 -0.411 RESID 404 (A): N 131.057 131.057 127.483 3.574 RESID 404 (A): HA 4.160 4.160 4.312 -0.152 RESID 404 (A): C 180.575 180.575 178.715 1.860 RESID 404 (A): CA 56.271 56.271 54.568 1.703 RESID 404 (A): CB 18.357 18.357 18.942 -0.585 RESID 404 (A): H 9.143 9.143 8.649 0.493 RESID 405 (A): N 117.862 117.862 119.624 -1.762 RESID 405 (A): HA 4.362 4.362 4.195 0.167 RESID 405 (A): C 179.218 179.218 178.028 1.190 RESID 405 (A): CA 53.931 53.931 53.514 0.417 RESID 405 (A): CB 18.226 18.226 18.833 -0.607 RESID 405 (A): H 8.315 8.315 8.213 0.102 RESID 406 (G): N 106.895 106.895 105.051 1.844 RESID 406 (G): C 175.175 175.175 174.400 0.775 RESID 406 (G): CA 45.363 45.363 43.984 1.379 RESID 406 (G): H 7.908 7.908 7.527 0.381 RESID 407 (A): N 120.775 120.775 124.718 -3.943 RESID 407 (A): HA 3.971 3.971 3.979 -0.008 RESID 407 (A): C 177.879 177.879 178.580 -0.701 RESID 407 (A): CA 56.076 56.076 55.849 0.228 RESID 407 (A): CB 19.120 19.120 18.944 0.176 RESID 407 (A): H 7.574 7.574 7.721 -0.147 RESID 408 (K): N 117.628 117.628 117.597 0.031 RESID 408 (K): HA 3.352 3.352 3.886 -0.534 RESID 408 (K): C 178.064 178.064 178.050 0.014 RESID 408 (K): CA 61.404 61.404 59.865 1.539 RESID 408 (K): CB 31.311 31.311 31.570 -0.259 RESID 408 (K): H 8.755 8.755 8.343 0.412 RESID 409 (E): N 116.005 116.005 118.637 -2.632 RESID 409 (E): HA 3.994 3.994 4.077 -0.083 RESID 409 (E): C 179.508 179.508 178.713 0.795 RESID 409 (E): CA 59.300 59.300 59.036 0.264 RESID 409 (E): CB 28.978 28.978 28.355 0.623 RESID 409 (E): H 7.708 7.708 7.405 0.303 RESID 410 (V): N 120.216 120.216 121.656 -1.440 RESID 410 (V): HA 3.786 3.786 3.667 0.119 RESID 410 (V): C 179.087 179.087 177.992 1.095 RESID 410 (V): CA 66.066 66.066 66.759 -0.693 RESID 410 (V): CB 32.060 32.060 31.403 0.657 RESID 410 (V): H 7.494 7.494 8.027 -0.533 RESID 411 (L): N 121.293 121.293 119.490 1.803 RESID 411 (L): HA 3.871 3.871 3.834 0.037 RESID 411 (L): C 178.844 178.844 179.203 -0.359 RESID 411 (L): CA 58.100 58.100 57.095 1.005 RESID 411 (L): CB 42.047 42.047 39.484 2.562 RESID 411 (L): H 8.371 8.371 8.465 -0.094 RESID 412 (K): N 119.536 119.536 118.610 0.926 RESID 412 (K): HA 4.206 4.206 3.955 0.251 RESID 412 (K): C 179.347 179.347 178.923 0.424 RESID 412 (K): CA 60.924 60.924 60.313 0.611 RESID 412 (K): CB 32.216 32.216 31.999 0.217 RESID 412 (K): H 8.818 8.818 8.426 0.392 RESID 413 (E): N 120.780 120.780 120.157 0.623 RESID 413 (E): HA 4.127 4.127 4.105 0.022 RESID 413 (E): C 179.469 179.469 178.946 0.523 RESID 413 (E): CA 59.720 59.720 59.219 0.500 RESID 413 (E): CB 29.021 29.021 29.281 -0.260 RESID 413 (E): H 7.882 7.882 7.714 0.168 RESID 414 (S): N 116.823 116.823 116.754 0.069 RESID 414 (S): HA 3.765 3.765 4.119 -0.354 RESID 414 (S): C 176.091 176.091 176.678 -0.587 RESID 414 (S): CA 63.550 63.550 61.725 1.825 RESID 414 (S): CB 63.718 63.718 62.453 1.265 RESID 414 (S): H 8.296 8.296 8.087 0.209 RESID 415 (A): N 123.230 123.230 124.921 -1.691 RESID 415 (A): HA 3.831 3.831 3.876 -0.045 RESID 415 (A): C 177.963 177.963 179.102 -1.139 RESID 415 (A): CA 55.415 55.415 55.422 -0.007 RESID 415 (A): CB 19.432 19.432 18.250 1.182 RESID 415 (A): H 8.805 8.805 8.494 0.311 RESID 416 (K): N 117.753 117.753 118.408 -0.655 RESID 416 (K): HA 3.972 3.972 4.055 -0.083 RESID 416 (K): C 178.198 178.198 178.983 -0.785 RESID 416 (K): CA 59.817 59.817 58.975 0.842 RESID 416 (K): CB 32.247 32.247 31.957 0.290 RESID 416 (K): H 8.085 8.085 8.097 -0.012 RESID 417 (T): N 114.597 114.597 116.973 -2.376 RESID 417 (T): HA 4.075 4.075 4.035 0.040 RESID 417 (T): C 177.541 177.541 176.661 0.880 RESID 417 (T): CA 66.473 66.473 67.083 -0.610 RESID 417 (T): CB 69.070 69.070 68.355 0.715 RESID 417 (T): H 7.923 7.923 7.718 0.205 RESID 418 (I): N 124.160 124.160 122.422 1.738 RESID 418 (I): HA 3.662 3.662 3.632 0.030 RESID 418 (I): C 178.114 178.114 177.727 0.387 RESID 418 (I): CA 65.626 65.626 65.902 -0.276 RESID 418 (I): CB 38.297 38.297 37.646 0.651 RESID 418 (I): H 7.984 7.984 8.195 -0.211 RESID 419 (V): N 121.566 121.566 120.382 1.184 RESID 419 (V): HA 4.156 4.156 4.044 0.112 RESID 419 (V): C 181.424 181.424 179.510 1.914 RESID 419 (V): CA 65.808 65.808 65.609 0.199 RESID 419 (V): CB 31.892 31.892 31.054 0.838 RESID 419 (V): H 8.551 8.551 8.248 0.303 RESID 420 (D): N 123.788 123.788 121.515 2.273 RESID 420 (D): HA 4.477 4.477 4.475 0.002 RESID 420 (D): C 178.220 178.220 177.915 0.305 RESID 420 (D): CA 57.548 57.548 56.689 0.859 RESID 420 (D): CB 39.850 39.850 40.918 -1.068 RESID 420 (D): H 9.354 9.354 8.551 0.803 RESID 421 (S): N 111.960 111.960 112.875 -0.915 RESID 421 (S): HA 4.526 4.526 4.591 -0.065 RESID 421 (S): C 175.345 175.345 174.482 0.863 RESID 421 (S): CA 59.433 59.433 58.540 0.893 RESID 421 (S): CB 64.264 64.264 63.987 0.277 RESID 421 (S): H 7.862 7.862 7.698 0.164 RESID 422 (G): N 110.240 110.240 108.607 1.633 RESID 422 (G): C 175.158 175.158 175.583 -0.425 RESID 422 (G): CA 45.606 45.606 45.934 -0.328 RESID 422 (G): H 8.063 8.063 7.627 0.436 RESID 423 (K): N 120.213 120.213 119.394 0.819 RESID 423 (K): HA 4.083 4.083 4.266 -0.183 RESID 423 (K): C 176.681 176.681 177.049 -0.368 RESID 423 (K): CA 59.417 59.417 57.445 1.972 RESID 423 (K): CB 33.453 33.453 33.201 0.252 RESID 423 (K): H 7.992 7.992 8.532 -0.540 RESID 424 (L): N 114.357 114.357 119.090 -4.733 RESID 424 (L): HA 4.848 4.848 4.816 0.032 RESID 424 (L): C 174.161 174.161 174.024 0.137 RESID 424 (L): CA 52.225 52.225 51.846 0.379 RESID 424 (L): CB 46.075 46.075 44.351 1.724 RESID 424 (L): H 6.865 6.865 7.286 -0.421 RESID 425 (P): HA 4.650 4.650 4.746 -0.096 RESID 425 (P): C 177.559 177.559 178.109 -0.550 RESID 425 (P): CA 61.643 61.643 62.497 -0.854 RESID 425 (P): CB 32.422 32.422 32.354 0.068 RESID 426 (S): N 117.043 117.043 119.239 -2.196 RESID 426 (S): HA 3.824 3.824 4.116 -0.292 RESID 426 (S): C 177.202 177.202 176.326 0.876 RESID 426 (S): CA 61.708 61.708 61.485 0.223 RESID 426 (S): CB 62.706 62.706 62.275 0.431 RESID 426 (S): H 8.999 8.999 8.757 0.242 RESID 427 (S): N 114.761 114.761 117.470 -2.709 RESID 427 (S): HA 4.112 4.112 4.386 -0.274 RESID 427 (S): C 176.526 176.526 175.482 1.044 RESID 427 (S): CA 60.650 60.650 60.635 0.015 RESID 427 (S): CB 62.213 62.213 62.622 -0.409 RESID 427 (S): H 8.115 8.115 8.525 -0.410 RESID 428 (L): N 120.408 120.408 119.061 1.347 RESID 428 (L): HA 4.435 4.435 4.451 -0.016 RESID 428 (L): C 176.698 176.698 175.660 1.038 RESID 428 (L): CA 55.847 55.847 54.792 1.054 RESID 428 (L): CB 42.586 42.586 42.282 0.304 RESID 428 (L): H 7.320 7.320 7.959 -0.639 RESID 429 (L): N 117.860 117.860 118.467 -0.607 RESID 429 (L): HA 4.995 4.995 4.855 0.140 RESID 429 (L): C 178.320 178.320 176.455 1.865 RESID 429 (L): CA 52.672 52.672 53.974 -1.302 RESID 429 (L): CB 43.039 43.039 42.303 0.736 RESID 429 (L): H 7.325 7.325 7.819 -0.494 RESID 430 (S): N 112.664 112.664 116.444 -3.780 RESID 430 (S): HA 4.259 4.259 4.577 -0.318 RESID 430 (S): C 175.288 175.288 175.114 0.174 RESID 430 (S): CA 61.247 61.247 60.872 0.375 RESID 430 (S): CB 64.058 64.058 62.821 1.238 RESID 430 (S): H 6.990 6.990 7.960 -0.970 RESID 431 (Y): N 125.624 125.624 120.963 4.661 RESID 431 (Y): HA 4.060 4.060 4.252 -0.192 RESID 431 (Y): C 176.064 176.064 175.347 0.717 RESID 431 (Y): CA 61.449 61.449 59.905 1.544 RESID 431 (Y): CB 38.282 38.282 38.851 -0.569 RESID 431 (Y): H 10.433 10.433 7.727 2.706 RESID 432 (F): N 113.203 113.203 112.865 0.338 RESID 432 (F): HA 4.314 4.314 4.475 -0.161 RESID 432 (F): C 173.901 173.901 175.987 -2.086 RESID 432 (F): CA 59.810 59.810 59.489 0.321 RESID 432 (F): CB 43.249 43.249 40.698 2.551 RESID 432 (F): H 7.955 7.955 7.665 0.290 N HA C CA CB H RESID 348 (K): 2.107 -0.120 0.057 0.245 -0.026 -0.044 RESID 349 (A): -0.133 -0.053 0.233 0.048 0.262 -0.061 RESID 350 (A): -0.175 0.029 -0.739 -0.251 0.184 -0.256 RESID 351 (K): 0.337 0.295 0.078 -0.020 0.319 -0.460 RESID 352 (K): -0.667 -0.037 0.817 0.521 0.221 0.055 RESID 353 (K): 0.691 0.037 0.232 0.238 -0.002 0.321 RESID 354 (N): 1.642 0.081 -0.302 0.312 -0.169 -0.028 RESID 355 (K): -1.344 -0.081 -0.637 1.607 0.796 0.094 RESID 356 (R): -1.336 -0.157 -0.613 0.281 0.022 0.162 RESID 357 (A): -1.990 0.064 1.480 0.116 -0.418 0.139 RESID 358 (I): -1.470 0.041 1.339 0.563 0.923 -0.446 RESID 359 (R): 0.859 -0.021 -0.094 0.299 0.718 0.994 RESID 360 (N): -1.882 0.172 -0.790 -1.589 0.045 0.002 RESID 361 (S): -0.561 -0.183 0.221 0.522 0.732 -0.183 RESID 362 (A): 0.594 -0.023 0.552 0.842 0.397 -0.737 RESID 363 (K): 4.433 -1.110 1.201 0.801 -0.776 0.839 RESID 364 (E): 0.235 -0.179 -1.535 0.207 -0.966 -0.239 RESID 365 (A): 1.756 0.083 2.000 0.056 -1.179 -0.855 RESID 366 (D): 4.703 0.125 0.694 1.333 -1.568 0.918 RESID 367 (Y): -9.530 -1.537 -1.610 3.127 -3.866 -0.411 RESID 368 (F): -6.031 0.457 0.617 -2.040 0.454 0.023 RESID 369 (G): -0.019 ----- 0.036 0.727 ----- -0.581 RESID 370 (D): 2.095 0.456 0.122 -0.596 -0.108 0.241 RESID 371 (A): -1.691 -0.107 0.476 1.465 -0.488 -0.031 RESID 372 (D): 0.401 -0.084 0.265 0.219 -1.379 0.347 RESID 373 (K): 3.725 0.082 -0.670 -0.448 0.244 0.371 RESID 374 (A): -1.284 -0.869 -1.383 0.785 -0.176 -0.398 RESID 375 (T): -4.415 0.055 1.134 -1.558 0.329 -0.051 RESID 376 (T): 0.291 0.065 -1.104 -0.608 0.988 -0.036 RESID 377 (I): -0.255 -0.391 0.510 1.155 0.780 -0.271 RESID 378 (D): -3.265 0.448 1.309 -0.194 -1.259 0.394 RESID 379 (E): 2.099 0.180 0.387 0.124 -0.364 -0.448 RESID 380 (Q): 1.592 0.059 -0.554 0.875 0.465 0.116 RESID 381 (V): 0.623 -0.257 0.040 1.083 0.413 0.679 RESID 382 (G): -1.304 ----- -1.539 0.449 ----- -0.014 RESID 383 (L): -1.948 0.120 1.045 0.447 0.336 -0.585 RESID 384 (I): 0.296 -0.166 0.370 0.370 0.440 0.011 RESID 385 (V): 1.167 -0.073 1.252 1.253 -0.220 0.551 RESID 386 (D): -0.793 0.063 -1.069 -0.218 -1.054 0.214 RESID 387 (S): -1.115 0.214 -1.318 -0.411 0.764 -0.109 RESID 388 (L): 0.971 0.179 1.347 0.263 -0.774 -0.408 RESID 389 (N): 4.120 0.097 -0.340 -0.372 -2.096 1.516 RESID 390 (D): -3.082 0.046 0.607 0.804 -0.804 -0.320 RESID 391 (E): 1.879 -0.043 0.709 0.614 -0.366 -0.317 RESID 392 (E): 1.915 -0.003 1.405 -0.256 1.652 0.867 RESID 393 (L): 2.422 -0.147 -1.356 0.654 0.799 0.890 RESID 394 (V): -0.471 -0.132 0.083 0.951 0.963 -0.292 RESID 395 (S): -3.250 0.096 0.881 -1.261 -0.064 0.176 RESID 396 (T): 3.288 -0.237 -0.976 2.221 -0.311 0.245 RESID 397 (A): -0.951 -0.064 1.005 0.836 -0.609 0.261 RESID 398 (D): 1.149 -0.008 0.849 0.637 -0.983 0.320 RESID 399 (K): 1.257 0.021 0.951 0.748 1.683 0.388 RESID 400 (I): 1.078 -0.265 -0.121 0.395 0.416 0.065 RESID 401 (K): 1.407 -0.111 0.392 0.625 0.753 0.750 RESID 402 (A): -2.256 -0.092 -0.031 0.240 -0.565 0.075 RESID 403 (N): -3.292 0.020 -0.324 -0.254 -1.571 -0.411 RESID 404 (A): 3.574 -0.152 1.860 1.703 -0.585 0.493 RESID 405 (A): -1.762 0.167 1.190 0.417 -0.607 0.102 RESID 406 (G): 1.844 ----- 0.775 1.379 ----- 0.381 RESID 407 (A): -3.943 -0.008 -0.701 0.228 0.176 -0.147 RESID 408 (K): 0.031 -0.534 0.014 1.539 -0.259 0.412 RESID 409 (E): -2.632 -0.083 0.795 0.264 0.623 0.303 RESID 410 (V): -1.440 0.119 1.095 -0.693 0.657 -0.533 RESID 411 (L): 1.803 0.037 -0.359 1.005 2.562 -0.094 RESID 412 (K): 0.926 0.251 0.424 0.611 0.217 0.392 RESID 413 (E): 0.623 0.022 0.523 0.500 -0.260 0.168 RESID 414 (S): 0.069 -0.354 -0.587 1.825 1.265 0.209 RESID 415 (A): -1.691 -0.045 -1.139 -0.007 1.182 0.311 RESID 416 (K): -0.655 -0.083 -0.785 0.842 0.290 -0.012 RESID 417 (T): -2.376 0.040 0.880 -0.610 0.715 0.205 RESID 418 (I): 1.738 0.030 0.387 -0.276 0.651 -0.211 RESID 419 (V): 1.184 0.112 1.914 0.199 0.838 0.303 RESID 420 (D): 2.273 0.002 0.305 0.859 -1.068 0.803 RESID 421 (S): -0.915 -0.065 0.863 0.893 0.277 0.164 RESID 422 (G): 1.633 ----- -0.425 -0.328 ----- 0.436 RESID 423 (K): 0.819 -0.183 -0.368 1.972 0.252 -0.540 RESID 424 (L): -4.733 0.032 0.137 0.379 1.724 -0.421 RESID 425 (P): ----- -0.096 -0.550 -0.854 0.068 ----- RESID 426 (S): -2.196 -0.292 0.876 0.223 0.431 0.242 RESID 427 (S): -2.709 -0.274 1.044 0.015 -0.409 -0.410 RESID 428 (L): 1.347 -0.016 1.038 1.054 0.304 -0.639 RESID 429 (L): -0.607 0.140 1.865 -1.302 0.736 -0.494 RESID 430 (S): -3.780 -0.318 0.174 0.375 1.238 -0.970 RESID 431 (Y): 4.661 -0.192 0.717 1.544 -0.569 2.706 RESID 432 (F): 0.338 -0.161 -2.086 0.321 2.551 0.290 DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 85 Average Difference: 0.113 +/- 2.434 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 82 Average Difference: 0.065 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 86 Average Difference: -0.231 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 0.942 ppm Count: 86 Average Difference: -0.404 +/- 0.855 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 82 Average Difference: -0.048 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 85 Average Difference: -0.090 +/- 0.534 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 116.633 0.108 RESID 347 (S): HA 4.355 4.355 4.227 0.128 RESID 347 (S): C 176.272 176.272 176.082 0.190 RESID 347 (S): CA 59.651 59.651 60.183 -0.532 RESID 347 (S): CB 63.231 63.231 63.673 -0.442 RESID 347 (S): H 8.311 8.311 8.643 -0.332 RESID 348 (K): N 124.398 124.398 120.991 3.407 RESID 348 (K): HA 4.142 4.142 4.186 -0.044 RESID 348 (K): C 178.743 178.743 178.379 0.364 RESID 348 (K): CA 59.304 59.304 58.698 0.606 RESID 348 (K): CB 32.301 32.301 31.920 0.381 RESID 348 (K): H 8.611 8.611 8.272 0.339 RESID 349 (A): N 122.494 122.494 121.711 0.783 RESID 349 (A): HA 4.137 4.137 4.223 -0.086 RESID 349 (A): C 179.869 179.869 179.394 0.475 RESID 349 (A): CA 54.811 54.811 54.643 0.168 RESID 349 (A): CB 18.284 18.284 17.913 0.371 RESID 349 (A): H 8.245 8.245 7.866 0.379 RESID 350 (A): N 121.576 121.576 121.211 0.365 RESID 350 (A): HA 4.136 4.136 4.020 0.116 RESID 350 (A): C 178.743 178.743 179.309 -0.566 RESID 350 (A): CA 54.632 54.632 55.071 -0.439 RESID 350 (A): CB 18.299 18.299 18.131 0.168 RESID 350 (A): H 8.014 8.014 7.559 0.455 RESID 351 (K): N 119.618 119.618 119.709 -0.091 RESID 351 (K): HA 4.196 4.196 4.146 0.050 RESID 351 (K): C 178.485 178.485 178.693 -0.208 RESID 351 (K): CA 60.014 60.014 59.095 0.919 RESID 351 (K): CB 32.511 32.511 32.094 0.417 RESID 351 (K): H 7.831 7.831 8.246 -0.415 RESID 352 (K): N 118.080 118.080 118.807 -0.727 RESID 352 (K): HA 3.958 3.958 3.963 -0.005 RESID 352 (K): C 179.564 179.564 178.790 0.774 RESID 352 (K): CA 60.092 60.092 59.830 0.262 RESID 352 (K): CB 32.550 32.550 32.368 0.182 RESID 352 (K): H 7.905 7.905 7.946 -0.041 RESID 353 (K): N 119.878 119.878 118.728 1.150 RESID 353 (K): HA 4.023 4.023 4.028 -0.005 RESID 353 (K): C 179.270 179.270 179.108 0.162 RESID 353 (K): CA 59.806 59.806 59.397 0.409 RESID 353 (K): CB 32.324 32.324 32.370 -0.046 RESID 353 (K): H 7.934 7.934 7.537 0.397 RESID 354 (N): N 119.780 119.780 118.037 1.743 RESID 354 (N): HA 4.557 4.557 4.436 0.121 RESID 354 (N): C 177.395 177.395 177.431 -0.036 RESID 354 (N): CA 56.167 56.167 55.875 0.292 RESID 354 (N): CB 37.928 37.928 38.050 -0.122 RESID 354 (N): H 8.524 8.524 8.622 -0.098 RESID 355 (K): N 118.850 118.850 120.969 -2.119 RESID 355 (K): HA 3.820 3.820 3.885 -0.065 RESID 355 (K): C 178.266 178.266 178.809 -0.543 RESID 355 (K): CA 61.698 61.698 59.860 1.838 RESID 355 (K): CB 33.000 33.000 32.524 0.476 RESID 355 (K): H 8.599 8.599 8.498 0.101 RESID 356 (R): N 118.226 118.226 117.494 0.732 RESID 356 (R): HA 3.940 3.940 4.190 -0.250 RESID 356 (R): C 177.676 177.676 178.353 -0.677 RESID 356 (R): CA 59.316 59.316 58.709 0.607 RESID 356 (R): CB 30.266 30.266 29.862 0.404 RESID 356 (R): H 7.809 7.809 7.517 0.292 RESID 357 (A): N 120.780 120.780 123.068 -2.288 RESID 357 (A): HA 4.104 4.104 4.056 0.048 RESID 357 (A): C 181.157 181.157 179.576 1.581 RESID 357 (A): CA 55.118 55.118 54.925 0.193 RESID 357 (A): CB 18.064 18.064 18.629 -0.565 RESID 357 (A): H 8.155 8.155 8.053 0.102 RESID 358 (I): N 116.468 116.468 117.188 -0.720 RESID 358 (I): HA 3.590 3.590 3.587 0.003 RESID 358 (I): C 179.458 179.458 177.886 1.572 RESID 358 (I): CA 65.775 65.775 65.084 0.691 RESID 358 (I): CB 38.592 38.592 37.773 0.819 RESID 358 (I): H 7.929 7.929 8.194 -0.265 RESID 359 (R): N 119.937 119.937 119.768 0.169 RESID 359 (R): HA 3.998 3.998 4.005 -0.007 RESID 359 (R): C 179.124 179.124 178.957 0.167 RESID 359 (R): CA 60.029 60.029 59.783 0.245 RESID 359 (R): CB 30.576 30.576 29.779 0.797 RESID 359 (R): H 8.672 8.672 7.407 1.265 RESID 360 (N): N 116.359 116.359 117.836 -1.477 RESID 360 (N): HA 4.575 4.575 4.452 0.123 RESID 360 (N): C 175.723 175.723 176.605 -0.882 RESID 360 (N): CA 54.215 54.215 55.507 -1.292 RESID 360 (N): CB 38.575 38.575 37.799 0.776 RESID 360 (N): H 8.454 8.454 8.077 0.377 RESID 361 (S): N 115.734 115.734 116.413 -0.679 RESID 361 (S): HA 3.995 3.995 4.138 -0.143 RESID 361 (S): C 176.129 176.129 176.022 0.107 RESID 361 (S): CA 62.349 62.349 61.949 0.400 RESID 361 (S): CB 63.664 63.664 62.840 0.824 RESID 361 (S): H 7.617 7.617 7.690 -0.073 RESID 362 (A): N 124.421 124.421 123.722 0.699 RESID 362 (A): HA 3.770 3.770 3.707 0.063 RESID 362 (A): C 178.482 178.482 177.372 1.110 RESID 362 (A): CA 54.821 54.821 53.924 0.897 RESID 362 (A): CB 18.347 18.347 18.092 0.255 RESID 362 (A): H 6.868 6.868 7.431 -0.563 RESID 363 (K): N 122.319 122.319 117.354 4.965 RESID 363 (K): HA 2.913 2.913 3.915 -1.002 RESID 363 (K): C 180.669 180.669 179.142 1.527 RESID 363 (K): CA 59.567 59.567 58.690 0.878 RESID 363 (K): CB 31.563 31.563 32.615 -1.052 RESID 363 (K): H 8.317 8.317 7.202 1.115 RESID 364 (E): N 118.666 118.666 118.503 0.163 RESID 364 (E): HA 4.015 4.015 4.164 -0.149 RESID 364 (E): C 176.609 176.609 178.070 -1.461 RESID 364 (E): CA 58.674 58.674 58.348 0.326 RESID 364 (E): CB 29.058 29.058 29.990 -0.932 RESID 364 (E): H 7.935 7.935 8.221 -0.286 RESID 365 (A): N 121.145 121.145 119.529 1.616 RESID 365 (A): HA 4.663 4.663 4.545 0.118 RESID 365 (A): C 177.688 177.688 175.750 1.938 RESID 365 (A): CA 50.931 50.931 50.836 0.096 RESID 365 (A): CB 18.566 18.566 19.710 -1.144 RESID 365 (A): H 7.049 7.049 7.848 -0.799 RESID 366 (D): N 121.103 121.103 117.245 3.858 RESID 366 (D): HA 4.338 4.338 4.183 0.155 RESID 366 (D): C 175.644 175.644 174.796 0.848 RESID 366 (D): CA 55.898 55.898 54.449 1.449 RESID 366 (D): CB 39.353 39.353 40.919 -1.566 RESID 366 (D): H 8.099 8.099 7.285 0.814 RESID 367 (Y): N 110.700 110.700 121.524 -10.824 RESID 367 (Y): HA 2.485 2.485 3.886 -1.401 RESID 367 (Y): C 174.307 174.307 176.104 -1.797 RESID 367 (Y): CA 61.064 61.064 58.841 2.223 RESID 367 (Y): CB 34.242 34.242 38.189 -3.947 RESID 367 (Y): H 8.364 8.364 8.774 -0.410 RESID 368 (F): N 111.305 111.305 114.735 -3.430 RESID 368 (F): HA 4.666 4.666 4.259 0.407 RESID 368 (F): C 177.162 177.162 176.454 0.708 RESID 368 (F): CA 56.561 56.561 58.491 -1.930 RESID 368 (F): CB 36.514 36.514 36.132 0.382 RESID 368 (F): H 7.666 7.666 8.112 -0.446 RESID 369 (G): N 106.300 106.300 105.551 0.749 RESID 369 (G): C 174.446 174.446 174.609 -0.163 RESID 369 (G): CA 45.780 45.780 45.075 0.705 RESID 369 (G): H 7.671 7.671 8.138 -0.467 RESID 370 (D): N 122.876 122.876 120.690 2.186 RESID 370 (D): HA 5.323 5.323 4.865 0.458 RESID 370 (D): C 176.360 176.360 176.309 0.051 RESID 370 (D): CA 53.322 53.322 53.891 -0.569 RESID 370 (D): CB 41.391 41.391 41.557 -0.166 RESID 370 (D): H 8.331 8.331 8.072 0.259 RESID 371 (A): N 121.771 121.771 123.262 -1.491 RESID 371 (A): HA 3.600 3.600 3.718 -0.118 RESID 371 (A): C 179.111 179.111 178.893 0.218 RESID 371 (A): CA 56.038 56.038 54.654 1.384 RESID 371 (A): CB 17.942 17.942 18.556 -0.614 RESID 371 (A): H 8.282 8.282 8.267 0.015 RESID 372 (D): N 116.273 116.273 117.291 -1.018 RESID 372 (D): HA 4.359 4.359 4.365 -0.006 RESID 372 (D): C 177.019 177.019 177.149 -0.130 RESID 372 (D): CA 55.832 55.832 56.656 -0.824 RESID 372 (D): CB 39.190 39.190 40.661 -1.471 RESID 372 (D): H 9.068 9.068 8.607 0.461 RESID 373 (K): N 120.180 120.180 115.589 4.591 RESID 373 (K): HA 4.723 4.723 4.594 0.129 RESID 373 (K): C 175.542 175.542 176.104 -0.562 RESID 373 (K): CA 54.787 54.787 54.811 -0.024 RESID 373 (K): CB 32.179 32.179 31.861 0.318 RESID 373 (K): H 8.050 8.050 7.723 0.327 RESID 374 (A): N 122.498 122.498 123.164 -0.666 RESID 374 (A): HA 3.068 3.068 3.837 -0.769 RESID 374 (A): C 177.781 177.781 179.012 -1.231 RESID 374 (A): CA 56.962 56.962 55.783 1.179 RESID 374 (A): CB 17.855 17.855 17.616 0.238 RESID 374 (A): H 7.045 7.045 7.476 -0.431 RESID 375 (T): N 108.573 108.573 112.708 -4.135 RESID 375 (T): HA 4.044 4.044 3.991 0.053 RESID 375 (T): C 177.647 177.647 176.533 1.114 RESID 375 (T): CA 66.201 66.201 67.680 -1.479 RESID 375 (T): CB 68.334 68.334 68.094 0.240 RESID 375 (T): H 8.285 8.285 8.348 -0.063 RESID 376 (T): N 120.018 120.018 119.850 0.168 RESID 376 (T): HA 4.147 4.147 4.309 -0.162 RESID 376 (T): C 175.499 175.499 176.722 -1.223 RESID 376 (T): CA 66.145 66.145 66.619 -0.474 RESID 376 (T): CB 69.382 69.382 68.520 0.862 RESID 376 (T): H 7.359 7.359 7.346 0.013 RESID 377 (I): N 122.319 122.319 122.700 -0.381 RESID 377 (I): HA 3.168 3.168 3.991 -0.823 RESID 377 (I): C 177.879 177.879 178.157 -0.278 RESID 377 (I): CA 67.070 67.070 65.639 1.431 RESID 377 (I): CB 38.257 38.257 37.829 0.428 RESID 377 (I): H 8.346 8.346 8.624 -0.278 RESID 378 (D): N 117.696 117.696 120.270 -2.574 RESID 378 (D): HA 4.739 4.739 4.326 0.413 RESID 378 (D): C 180.094 180.094 178.555 1.539 RESID 378 (D): CA 58.044 58.044 57.932 0.112 RESID 378 (D): CB 39.648 39.648 40.953 -1.306 RESID 378 (D): H 8.991 8.991 8.465 0.526 RESID 379 (E): N 121.956 121.956 119.750 2.206 RESID 379 (E): HA 4.174 4.174 3.946 0.228 RESID 379 (E): C 179.679 179.679 179.156 0.523 RESID 379 (E): CA 59.572 59.572 59.536 0.036 RESID 379 (E): CB 29.324 29.324 29.665 -0.341 RESID 379 (E): H 7.946 7.946 7.911 0.035 RESID 380 (Q): N 120.733 120.733 119.465 1.268 RESID 380 (Q): HA 4.171 4.171 4.094 0.077 RESID 380 (Q): C 178.288 178.288 178.838 -0.550 RESID 380 (Q): CA 59.994 59.994 59.118 0.876 RESID 380 (Q): CB 29.566 29.566 29.128 0.438 RESID 380 (Q): H 8.357 8.357 8.254 0.103 RESID 381 (V): N 120.353 120.353 118.963 1.390 RESID 381 (V): HA 3.536 3.536 3.510 0.026 RESID 381 (V): C 178.220 178.220 178.221 -0.001 RESID 381 (V): CA 67.557 67.557 66.465 1.092 RESID 381 (V): CB 31.349 31.349 30.632 0.717 RESID 381 (V): H 9.484 9.484 8.575 0.909 RESID 382 (G): N 106.926 106.926 108.572 -1.646 RESID 382 (G): C 174.843 174.843 176.364 -1.521 RESID 382 (G): CA 47.694 47.694 47.315 0.379 RESID 382 (G): H 8.169 8.169 7.839 0.330 RESID 383 (L): N 120.610 120.610 123.005 -2.395 RESID 383 (L): HA 4.151 4.151 4.004 0.147 RESID 383 (L): C 180.087 180.087 179.050 1.037 RESID 383 (L): CA 57.974 57.974 57.883 0.091 RESID 383 (L): CB 42.125 42.125 41.626 0.499 RESID 383 (L): H 7.568 7.568 8.283 -0.715 RESID 384 (I): N 120.213 120.213 118.991 1.222 RESID 384 (I): HA 3.416 3.416 3.516 -0.100 RESID 384 (I): C 178.310 178.310 177.978 0.332 RESID 384 (I): CA 66.069 66.069 65.644 0.425 RESID 384 (I): CB 38.233 38.233 37.740 0.493 RESID 384 (I): H 8.057 8.057 8.035 0.022 RESID 385 (V): N 115.546 115.546 114.418 1.128 RESID 385 (V): HA 3.560 3.560 3.631 -0.071 RESID 385 (V): C 177.921 177.921 176.590 1.331 RESID 385 (V): CA 66.702 66.702 65.395 1.306 RESID 385 (V): CB 31.565 31.565 31.766 -0.201 RESID 385 (V): H 8.672 8.672 8.144 0.528 RESID 386 (D): N 117.831 117.831 117.867 -0.036 RESID 386 (D): HA 4.571 4.571 4.512 0.059 RESID 386 (D): C 177.238 177.238 177.781 -0.543 RESID 386 (D): CA 56.184 56.184 56.322 -0.138 RESID 386 (D): CB 40.632 40.632 41.491 -0.859 RESID 386 (D): H 7.988 7.988 7.822 0.166 RESID 387 (S): N 114.761 114.761 114.340 0.421 RESID 387 (S): HA 4.577 4.577 4.432 0.145 RESID 387 (S): C 173.645 173.645 175.234 -1.589 RESID 387 (S): CA 59.694 59.694 59.629 0.065 RESID 387 (S): CB 64.588 64.588 63.889 0.699 RESID 387 (S): H 7.755 7.755 7.899 -0.144 RESID 388 (L): N 121.610 121.610 121.267 0.343 RESID 388 (L): HA 4.506 4.506 4.363 0.143 RESID 388 (L): C 177.071 177.071 175.235 1.836 RESID 388 (L): CA 54.490 54.490 54.581 -0.091 RESID 388 (L): CB 42.414 42.414 43.075 -0.661 RESID 388 (L): H 7.083 7.083 7.305 -0.222 RESID 389 (N): N 122.154 122.154 117.710 4.444 RESID 389 (N): HA 4.748 4.748 4.829 -0.081 RESID 389 (N): C 175.144 175.144 175.678 -0.534 RESID 389 (N): CA 51.898 51.898 52.191 -0.293 RESID 389 (N): CB 37.762 37.762 40.287 -2.525 RESID 389 (N): H 9.587 9.587 8.200 1.387 RESID 390 (D): N 116.882 116.882 121.147 -4.265 RESID 390 (D): HA 4.288 4.288 4.275 0.013 RESID 390 (D): C 178.601 178.601 177.691 0.910 RESID 390 (D): CA 58.992 58.992 57.965 1.027 RESID 390 (D): CB 40.168 40.168 40.738 -0.570 RESID 390 (D): H 8.504 8.504 8.881 -0.377 RESID 391 (E): N 119.807 119.807 118.211 1.596 RESID 391 (E): HA 4.048 4.048 4.098 -0.050 RESID 391 (E): C 179.549 179.549 179.208 0.341 RESID 391 (E): CA 59.943 59.943 59.574 0.369 RESID 391 (E): CB 29.119 29.119 28.907 0.212 RESID 391 (E): H 8.318 8.318 8.743 -0.425 RESID 392 (E): N 121.747 121.747 119.681 2.066 RESID 392 (E): HA 4.151 4.151 4.151 0.000 RESID 392 (E): C 180.544 180.544 179.255 1.289 RESID 392 (E): CA 58.307 58.307 58.659 -0.352 RESID 392 (E): CB 30.933 30.933 28.998 1.935 RESID 392 (E): H 8.709 8.709 7.563 1.146 RESID 393 (L): N 123.523 123.523 120.595 2.928 RESID 393 (L): HA 3.923 3.923 4.073 -0.150 RESID 393 (L): C 178.151 178.151 179.341 -1.190 RESID 393 (L): CA 58.642 58.642 57.803 0.839 RESID 393 (L): CB 42.304 42.304 41.641 0.663 RESID 393 (L): H 8.930 8.930 8.543 0.387 RESID 394 (V): N 118.071 118.071 118.944 -0.873 RESID 394 (V): HA 3.527 3.527 3.656 -0.129 RESID 394 (V): C 177.701 177.701 178.361 -0.660 RESID 394 (V): CA 66.494 66.494 66.254 0.240 RESID 394 (V): CB 32.103 32.103 30.485 1.619 RESID 394 (V): H 7.304 7.304 8.008 -0.704 RESID 395 (S): N 112.686 112.686 114.981 -2.295 RESID 395 (S): HA 4.238 4.238 4.196 0.042 RESID 395 (S): C 177.618 177.618 176.853 0.765 RESID 395 (S): CA 61.410 61.410 61.909 -0.499 RESID 395 (S): CB 63.002 63.002 62.951 0.051 RESID 395 (S): H 7.906 7.906 8.103 -0.197 RESID 396 (T): N 118.003 118.003 113.893 4.110 RESID 396 (T): HA 3.767 3.767 4.174 -0.407 RESID 396 (T): C 175.404 175.404 176.498 -1.094 RESID 396 (T): CA 67.763 67.763 65.185 2.578 RESID 396 (T): CB 68.498 68.498 69.020 -0.522 RESID 396 (T): H 8.511 8.511 7.857 0.654 RESID 397 (A): N 123.373 123.373 124.516 -1.143 RESID 397 (A): HA 3.857 3.857 4.020 -0.163 RESID 397 (A): C 180.173 180.173 179.096 1.077 RESID 397 (A): CA 56.079 56.079 54.955 1.124 RESID 397 (A): CB 17.767 17.767 18.261 -0.494 RESID 397 (A): H 8.268 8.268 8.388 -0.120 RESID 398 (D): N 118.963 118.963 118.222 0.741 RESID 398 (D): HA 4.382 4.382 4.293 0.089 RESID 398 (D): C 179.471 179.471 178.624 0.847 RESID 398 (D): CA 57.692 57.692 57.695 -0.003 RESID 398 (D): CB 40.015 40.015 40.931 -0.916 RESID 398 (D): H 8.585 8.585 8.611 -0.026 RESID 399 (K): N 120.591 120.591 118.416 2.175 RESID 399 (K): HA 4.050 4.050 4.032 0.018 RESID 399 (K): C 180.082 180.082 178.855 1.227 RESID 399 (K): CA 60.001 60.001 59.166 0.835 RESID 399 (K): CB 34.080 34.080 32.581 1.499 RESID 399 (K): H 8.003 8.003 7.316 0.687 RESID 400 (I): N 120.602 120.602 119.923 0.679 RESID 400 (I): HA 3.687 3.687 3.990 -0.303 RESID 400 (I): C 177.770 177.770 177.926 -0.156 RESID 400 (I): CA 64.860 64.860 64.599 0.261 RESID 400 (I): CB 38.253 38.253 37.728 0.525 RESID 400 (I): H 7.877 7.877 7.635 0.242 RESID 401 (K): N 120.036 120.036 118.389 1.647 RESID 401 (K): HA 4.032 4.032 4.090 -0.058 RESID 401 (K): C 178.423 178.423 177.856 0.567 RESID 401 (K): CA 58.735 58.735 58.270 0.465 RESID 401 (K): CB 32.325 32.325 31.741 0.584 RESID 401 (K): H 8.260 8.260 8.300 -0.040 RESID 402 (A): N 118.655 118.655 119.331 -0.676 RESID 402 (A): HA 4.205 4.205 4.364 -0.159 RESID 402 (A): C 177.949 177.949 177.623 0.326 RESID 402 (A): CA 53.673 53.673 52.834 0.839 RESID 402 (A): CB 19.018 19.018 19.805 -0.787 RESID 402 (A): H 7.564 7.564 7.287 0.277 RESID 403 (N): N 113.964 113.964 117.190 -3.226 RESID 403 (N): HA 4.841 4.841 4.918 -0.077 RESID 403 (N): C 174.866 174.866 174.597 0.269 RESID 403 (N): CA 52.485 52.485 52.934 -0.449 RESID 403 (N): CB 37.659 37.659 40.241 -2.582 RESID 403 (N): H 7.397 7.397 7.765 -0.368 RESID 404 (A): N 131.057 131.057 126.628 4.429 RESID 404 (A): HA 4.160 4.160 4.131 0.029 RESID 404 (A): C 180.575 180.575 178.962 1.613 RESID 404 (A): CA 56.271 56.271 55.247 1.024 RESID 404 (A): CB 18.357 18.357 19.150 -0.793 RESID 404 (A): H 9.143 9.143 8.494 0.649 RESID 405 (A): N 117.862 117.862 121.029 -3.167 RESID 405 (A): HA 4.362 4.362 4.227 0.135 RESID 405 (A): C 179.218 179.218 178.374 0.844 RESID 405 (A): CA 53.931 53.931 53.914 0.017 RESID 405 (A): CB 18.226 18.226 18.574 -0.348 RESID 405 (A): H 8.315 8.315 8.371 -0.056 RESID 406 (G): N 106.895 106.895 104.013 2.882 RESID 406 (G): C 175.175 175.175 174.532 0.643 RESID 406 (G): CA 45.363 45.363 43.637 1.726 RESID 406 (G): H 7.908 7.908 7.895 0.013 RESID 407 (A): N 120.775 120.775 124.343 -3.568 RESID 407 (A): HA 3.971 3.971 4.160 -0.189 RESID 407 (A): C 177.879 177.879 178.531 -0.652 RESID 407 (A): CA 56.076 56.076 54.858 1.218 RESID 407 (A): CB 19.120 19.120 19.010 0.110 RESID 407 (A): H 7.574 7.574 7.712 -0.138 RESID 408 (K): N 117.628 117.628 118.485 -0.857 RESID 408 (K): HA 3.352 3.352 3.935 -0.583 RESID 408 (K): C 178.064 178.064 177.950 0.114 RESID 408 (K): CA 61.404 61.404 59.868 1.536 RESID 408 (K): CB 31.311 31.311 31.757 -0.446 RESID 408 (K): H 8.755 8.755 8.293 0.462 RESID 409 (E): N 116.005 116.005 117.438 -1.433 RESID 409 (E): HA 3.994 3.994 4.037 -0.043 RESID 409 (E): C 179.508 179.508 178.394 1.114 RESID 409 (E): CA 59.300 59.300 59.096 0.204 RESID 409 (E): CB 28.978 28.978 28.310 0.668 RESID 409 (E): H 7.708 7.708 8.518 -0.810 RESID 410 (V): N 120.216 120.216 120.434 -0.218 RESID 410 (V): HA 3.786 3.786 3.794 -0.008 RESID 410 (V): C 179.087 179.087 177.695 1.392 RESID 410 (V): CA 66.066 66.066 65.999 0.067 RESID 410 (V): CB 32.060 32.060 31.774 0.286 RESID 410 (V): H 7.494 7.494 7.424 0.070 RESID 411 (L): N 121.293 121.293 121.156 0.137 RESID 411 (L): HA 3.871 3.871 3.967 -0.096 RESID 411 (L): C 178.844 178.844 179.644 -0.800 RESID 411 (L): CA 58.100 58.100 57.528 0.572 RESID 411 (L): CB 42.047 42.047 40.084 1.963 RESID 411 (L): H 8.371 8.371 7.990 0.381 RESID 412 (K): N 119.536 119.536 118.120 1.416 RESID 412 (K): HA 4.206 4.206 4.214 -0.008 RESID 412 (K): C 179.347 179.347 179.227 0.120 RESID 412 (K): CA 60.924 60.924 60.028 0.896 RESID 412 (K): CB 32.216 32.216 32.159 0.057 RESID 412 (K): H 8.818 8.818 8.732 0.086 RESID 413 (E): N 120.780 120.780 119.604 1.176 RESID 413 (E): HA 4.127 4.127 4.219 -0.092 RESID 413 (E): C 179.469 179.469 178.957 0.512 RESID 413 (E): CA 59.720 59.720 58.791 0.929 RESID 413 (E): CB 29.021 29.021 29.373 -0.352 RESID 413 (E): H 7.882 7.882 7.827 0.055 RESID 414 (S): N 116.823 116.823 116.368 0.455 RESID 414 (S): HA 3.765 3.765 4.230 -0.465 RESID 414 (S): C 176.091 176.091 176.683 -0.592 RESID 414 (S): CA 63.550 63.550 61.265 2.285 RESID 414 (S): CB 63.718 63.718 62.996 0.722 RESID 414 (S): H 8.296 8.296 8.178 0.118 RESID 415 (A): N 123.230 123.230 125.101 -1.871 RESID 415 (A): HA 3.831 3.831 3.902 -0.071 RESID 415 (A): C 177.963 177.963 179.179 -1.216 RESID 415 (A): CA 55.415 55.415 55.207 0.208 RESID 415 (A): CB 19.432 19.432 18.344 1.088 RESID 415 (A): H 8.805 8.805 8.389 0.416 RESID 416 (K): N 117.753 117.753 118.067 -0.314 RESID 416 (K): HA 3.972 3.972 4.099 -0.127 RESID 416 (K): C 178.198 178.198 179.060 -0.862 RESID 416 (K): CA 59.817 59.817 58.828 0.989 RESID 416 (K): CB 32.247 32.247 31.977 0.270 RESID 416 (K): H 8.085 8.085 7.821 0.264 RESID 417 (T): N 114.597 114.597 116.955 -2.358 RESID 417 (T): HA 4.075 4.075 4.151 -0.076 RESID 417 (T): C 177.541 177.541 176.234 1.307 RESID 417 (T): CA 66.473 66.473 66.471 0.002 RESID 417 (T): CB 69.070 69.070 68.505 0.565 RESID 417 (T): H 7.923 7.923 7.554 0.369 RESID 418 (I): N 124.160 124.160 122.915 1.245 RESID 418 (I): HA 3.662 3.662 3.777 -0.115 RESID 418 (I): C 178.114 178.114 177.875 0.239 RESID 418 (I): CA 65.626 65.626 65.989 -0.363 RESID 418 (I): CB 38.297 38.297 37.807 0.490 RESID 418 (I): H 7.984 7.984 8.250 -0.266 RESID 419 (V): N 121.566 121.566 120.440 1.126 RESID 419 (V): HA 4.156 4.156 4.035 0.121 RESID 419 (V): C 181.424 181.424 178.149 3.275 RESID 419 (V): CA 65.808 65.808 65.206 0.602 RESID 419 (V): CB 31.892 31.892 32.105 -0.213 RESID 419 (V): H 8.551 8.551 8.173 0.378 RESID 420 (D): N 123.788 123.788 120.882 2.906 RESID 420 (D): HA 4.477 4.477 4.482 -0.005 RESID 420 (D): C 178.220 178.220 177.100 1.120 RESID 420 (D): CA 57.548 57.548 56.537 1.011 RESID 420 (D): CB 39.850 39.850 40.835 -0.985 RESID 420 (D): H 9.354 9.354 8.131 1.223 RESID 421 (S): N 111.960 111.960 112.478 -0.518 RESID 421 (S): HA 4.526 4.526 4.631 -0.105 RESID 421 (S): C 175.345 175.345 174.148 1.197 RESID 421 (S): CA 59.433 59.433 57.938 1.494 RESID 421 (S): CB 64.264 64.264 64.344 -0.080 RESID 421 (S): H 7.862 7.862 7.361 0.501 RESID 422 (G): N 110.240 110.240 109.685 0.555 RESID 422 (G): C 175.158 175.158 175.488 -0.330 RESID 422 (G): CA 45.606 45.606 46.408 -0.802 RESID 422 (G): H 8.063 8.063 7.842 0.221 RESID 423 (K): N 120.213 120.213 118.676 1.537 RESID 423 (K): HA 4.083 4.083 4.217 -0.134 RESID 423 (K): C 176.681 176.681 176.373 0.308 RESID 423 (K): CA 59.417 59.417 57.439 1.978 RESID 423 (K): CB 33.453 33.453 33.233 0.220 RESID 423 (K): H 7.992 7.992 8.114 -0.122 RESID 424 (L): N 114.357 114.357 119.835 -5.478 RESID 424 (L): HA 4.848 4.848 4.846 0.002 RESID 424 (L): C 174.161 174.161 174.205 -0.044 RESID 424 (L): CA 52.225 52.225 51.577 0.648 RESID 424 (L): CB 46.075 46.075 44.277 1.798 RESID 424 (L): H 6.865 6.865 7.431 -0.566 RESID 425 (P): HA 4.650 4.650 4.641 0.009 RESID 425 (P): C 177.559 177.559 178.118 -0.559 RESID 425 (P): CA 61.643 61.643 62.656 -1.012 RESID 425 (P): CB 32.422 32.422 32.273 0.149 RESID 426 (S): N 117.043 117.043 120.627 -3.584 RESID 426 (S): HA 3.824 3.824 4.129 -0.305 RESID 426 (S): C 177.202 177.202 176.223 0.979 RESID 426 (S): CA 61.708 61.708 61.953 -0.245 RESID 426 (S): CB 62.706 62.706 62.404 0.302 RESID 426 (S): H 8.999 8.999 8.821 0.178 RESID 427 (S): N 114.761 114.761 117.533 -2.772 RESID 427 (S): HA 4.112 4.112 4.413 -0.301 RESID 427 (S): C 176.526 176.526 175.848 0.678 RESID 427 (S): CA 60.650 60.650 60.449 0.201 RESID 427 (S): CB 62.213 62.213 62.517 -0.304 RESID 427 (S): H 8.115 8.115 8.493 -0.378 RESID 428 (L): N 120.408 120.408 120.254 0.154 RESID 428 (L): HA 4.435 4.435 4.428 0.006 RESID 428 (L): C 176.698 176.698 176.264 0.434 RESID 428 (L): CA 55.847 55.847 55.869 -0.022 RESID 428 (L): CB 42.586 42.586 42.206 0.380 RESID 428 (L): H 7.320 7.320 8.159 -0.839 RESID 429 (L): N 117.860 117.860 115.780 2.080 RESID 429 (L): HA 4.995 4.995 4.767 0.228 RESID 429 (L): C 178.320 178.320 177.291 1.029 RESID 429 (L): CA 52.672 52.672 53.590 -0.918 RESID 429 (L): CB 43.039 43.039 41.928 1.111 RESID 429 (L): H 7.325 7.325 7.787 -0.462 RESID 430 (S): N 112.664 112.664 117.672 -5.008 RESID 430 (S): HA 4.259 4.259 4.508 -0.249 RESID 430 (S): C 175.288 175.288 176.115 -0.827 RESID 430 (S): CA 61.247 61.247 60.986 0.261 RESID 430 (S): CB 64.058 64.058 62.891 1.167 RESID 430 (S): H 6.990 6.990 8.217 -1.227 RESID 431 (Y): N 125.624 125.624 118.962 6.662 RESID 431 (Y): HA 4.060 4.060 4.215 -0.155 RESID 431 (Y): C 176.064 176.064 174.934 1.130 RESID 431 (Y): CA 61.449 61.449 60.300 1.149 RESID 431 (Y): CB 38.282 38.282 38.567 -0.285 RESID 431 (Y): H 10.433 10.433 7.775 2.658 RESID 432 (F): N 113.203 113.203 112.645 0.558 RESID 432 (F): HA 4.314 4.314 4.481 -0.167 RESID 432 (F): C 173.901 173.901 175.907 -2.006 RESID 432 (F): CA 59.810 59.810 59.621 0.189 RESID 432 (F): CB 43.249 43.249 40.516 2.733 RESID 432 (F): H 7.955 7.955 7.835 0.120 N HA C CA CB H RESID 348 (K): 3.407 -0.044 0.364 0.606 0.381 0.339 RESID 349 (A): 0.783 -0.086 0.475 0.168 0.371 0.379 RESID 350 (A): 0.365 0.116 -0.566 -0.439 0.168 0.455 RESID 351 (K): -0.091 0.050 -0.208 0.919 0.417 -0.415 RESID 352 (K): -0.727 -0.005 0.774 0.262 0.182 -0.041 RESID 353 (K): 1.150 -0.005 0.162 0.409 -0.046 0.397 RESID 354 (N): 1.743 0.121 -0.036 0.292 -0.122 -0.098 RESID 355 (K): -2.119 -0.065 -0.543 1.838 0.476 0.101 RESID 356 (R): 0.732 -0.250 -0.677 0.607 0.404 0.292 RESID 357 (A): -2.288 0.048 1.581 0.193 -0.565 0.102 RESID 358 (I): -0.720 0.003 1.572 0.691 0.819 -0.265 RESID 359 (R): 0.169 -0.007 0.167 0.245 0.797 1.265 RESID 360 (N): -1.477 0.123 -0.882 -1.292 0.776 0.377 RESID 361 (S): -0.679 -0.143 0.107 0.400 0.824 -0.073 RESID 362 (A): 0.699 0.063 1.110 0.897 0.255 -0.563 RESID 363 (K): 4.965 -1.002 1.527 0.878 -1.052 1.115 RESID 364 (E): 0.163 -0.149 -1.461 0.326 -0.932 -0.286 RESID 365 (A): 1.616 0.118 1.938 0.096 -1.144 -0.799 RESID 366 (D): 3.858 0.155 0.848 1.449 -1.566 0.814 RESID 367 (Y): -10.824 -1.401 -1.797 2.223 -3.947 -0.410 RESID 368 (F): -3.430 0.407 0.708 -1.930 0.382 -0.446 RESID 369 (G): 0.749 ----- -0.163 0.705 ----- -0.467 RESID 370 (D): 2.186 0.458 0.051 -0.569 -0.166 0.259 RESID 371 (A): -1.491 -0.118 0.218 1.384 -0.614 0.015 RESID 372 (D): -1.018 -0.006 -0.130 -0.824 -1.471 0.461 RESID 373 (K): 4.591 0.129 -0.562 -0.024 0.318 0.327 RESID 374 (A): -0.666 -0.769 -1.231 1.179 0.238 -0.431 RESID 375 (T): -4.135 0.053 1.114 -1.479 0.240 -0.063 RESID 376 (T): 0.168 -0.162 -1.223 -0.474 0.862 0.013 RESID 377 (I): -0.381 -0.823 -0.278 1.431 0.428 -0.278 RESID 378 (D): -2.574 0.413 1.539 0.112 -1.306 0.526 RESID 379 (E): 2.206 0.228 0.523 0.036 -0.341 0.035 RESID 380 (Q): 1.268 0.077 -0.550 0.876 0.438 0.103 RESID 381 (V): 1.390 0.026 -0.001 1.092 0.717 0.909 RESID 382 (G): -1.646 ----- -1.521 0.379 ----- 0.330 RESID 383 (L): -2.395 0.147 1.037 0.091 0.499 -0.715 RESID 384 (I): 1.222 -0.100 0.332 0.425 0.493 0.022 RESID 385 (V): 1.128 -0.071 1.331 1.306 -0.201 0.528 RESID 386 (D): -0.036 0.059 -0.543 -0.138 -0.859 0.166 RESID 387 (S): 0.421 0.145 -1.589 0.065 0.699 -0.144 RESID 388 (L): 0.343 0.143 1.836 -0.091 -0.661 -0.222 RESID 389 (N): 4.444 -0.081 -0.534 -0.293 -2.525 1.387 RESID 390 (D): -4.265 0.013 0.910 1.027 -0.570 -0.377 RESID 391 (E): 1.596 -0.050 0.341 0.369 0.212 -0.425 RESID 392 (E): 2.066 0.000 1.289 -0.352 1.935 1.146 RESID 393 (L): 2.928 -0.150 -1.190 0.839 0.663 0.387 RESID 394 (V): -0.873 -0.129 -0.660 0.240 1.619 -0.704 RESID 395 (S): -2.295 0.042 0.765 -0.499 0.051 -0.197 RESID 396 (T): 4.110 -0.407 -1.094 2.578 -0.522 0.654 RESID 397 (A): -1.143 -0.163 1.077 1.124 -0.494 -0.120 RESID 398 (D): 0.741 0.089 0.847 -0.003 -0.916 -0.026 RESID 399 (K): 2.175 0.018 1.227 0.835 1.499 0.687 RESID 400 (I): 0.679 -0.303 -0.156 0.261 0.525 0.242 RESID 401 (K): 1.647 -0.058 0.567 0.465 0.584 -0.040 RESID 402 (A): -0.676 -0.159 0.326 0.839 -0.787 0.277 RESID 403 (N): -3.226 -0.077 0.269 -0.449 -2.582 -0.368 RESID 404 (A): 4.429 0.029 1.613 1.024 -0.793 0.649 RESID 405 (A): -3.167 0.135 0.844 0.017 -0.348 -0.056 RESID 406 (G): 2.882 ----- 0.643 1.726 ----- 0.013 RESID 407 (A): -3.568 -0.189 -0.652 1.218 0.110 -0.138 RESID 408 (K): -0.857 -0.583 0.114 1.536 -0.446 0.462 RESID 409 (E): -1.433 -0.043 1.114 0.204 0.668 -0.810 RESID 410 (V): -0.218 -0.008 1.392 0.067 0.286 0.070 RESID 411 (L): 0.137 -0.096 -0.800 0.572 1.963 0.381 RESID 412 (K): 1.416 -0.008 0.120 0.896 0.057 0.086 RESID 413 (E): 1.176 -0.092 0.512 0.929 -0.352 0.055 RESID 414 (S): 0.455 -0.465 -0.592 2.285 0.722 0.118 RESID 415 (A): -1.871 -0.071 -1.216 0.208 1.088 0.416 RESID 416 (K): -0.314 -0.127 -0.862 0.989 0.270 0.264 RESID 417 (T): -2.358 -0.076 1.307 0.002 0.565 0.369 RESID 418 (I): 1.245 -0.115 0.239 -0.363 0.490 -0.266 RESID 419 (V): 1.126 0.121 3.275 0.602 -0.213 0.378 RESID 420 (D): 2.906 -0.005 1.120 1.011 -0.985 1.223 RESID 421 (S): -0.518 -0.105 1.197 1.494 -0.080 0.501 RESID 422 (G): 0.555 ----- -0.330 -0.802 ----- 0.221 RESID 423 (K): 1.537 -0.134 0.308 1.978 0.220 -0.122 RESID 424 (L): -5.478 0.002 -0.044 0.648 1.798 -0.566 RESID 425 (P): ----- 0.009 -0.559 -1.012 0.149 ----- RESID 426 (S): -3.584 -0.305 0.979 -0.245 0.302 0.178 RESID 427 (S): -2.772 -0.301 0.678 0.201 -0.304 -0.378 RESID 428 (L): 0.154 0.006 0.434 -0.022 0.380 -0.839 RESID 429 (L): 2.080 0.228 1.029 -0.918 1.111 -0.462 RESID 430 (S): -5.008 -0.249 -0.827 0.261 1.167 -1.227 RESID 431 (Y): 6.662 -0.155 1.130 1.149 -0.285 2.658 RESID 432 (F): 0.558 -0.167 -2.006 0.189 2.733 0.120 DATA CS_STAT_INFO N RMS: 2.608 ppm Count: 85 Average Difference: -0.033 +/- 2.624 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 82 Average Difference: 0.075 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 86 Average Difference: -0.229 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 0.930 ppm Count: 86 Average Difference: -0.426 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 82 Average Difference: -0.057 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 85 Average Difference: -0.107 +/- 0.572 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 118.936 -2.195 RESID 347 (S): HA 4.355 4.355 4.120 0.235 RESID 347 (S): C 176.272 176.272 175.952 0.320 RESID 347 (S): CA 59.651 59.651 60.873 -1.222 RESID 347 (S): CB 63.231 63.231 63.564 -0.333 RESID 347 (S): H 8.311 8.311 8.697 -0.386 RESID 348 (K): N 124.398 124.398 120.502 3.896 RESID 348 (K): HA 4.142 4.142 4.099 0.043 RESID 348 (K): C 178.743 178.743 178.471 0.272 RESID 348 (K): CA 59.304 59.304 58.918 0.386 RESID 348 (K): CB 32.301 32.301 31.741 0.560 RESID 348 (K): H 8.611 8.611 8.403 0.208 RESID 349 (A): N 122.494 122.494 121.403 1.091 RESID 349 (A): HA 4.137 4.137 4.336 -0.199 RESID 349 (A): C 179.869 179.869 179.487 0.382 RESID 349 (A): CA 54.811 54.811 54.397 0.414 RESID 349 (A): CB 18.284 18.284 18.304 -0.020 RESID 349 (A): H 8.245 8.245 7.399 0.846 RESID 350 (A): N 121.576 121.576 121.261 0.315 RESID 350 (A): HA 4.136 4.136 3.980 0.156 RESID 350 (A): C 178.743 178.743 179.170 -0.427 RESID 350 (A): CA 54.632 54.632 54.899 -0.267 RESID 350 (A): CB 18.299 18.299 18.118 0.181 RESID 350 (A): H 8.014 8.014 8.547 -0.533 RESID 351 (K): N 119.618 119.618 118.996 0.622 RESID 351 (K): HA 4.196 4.196 3.897 0.299 RESID 351 (K): C 178.485 178.485 178.104 0.381 RESID 351 (K): CA 60.014 60.014 59.958 0.056 RESID 351 (K): CB 32.511 32.511 32.089 0.422 RESID 351 (K): H 7.831 7.831 8.279 -0.448 RESID 352 (K): N 118.080 118.080 118.633 -0.553 RESID 352 (K): HA 3.958 3.958 3.978 -0.020 RESID 352 (K): C 179.564 179.564 178.989 0.575 RESID 352 (K): CA 60.092 60.092 59.510 0.583 RESID 352 (K): CB 32.550 32.550 32.261 0.289 RESID 352 (K): H 7.905 7.905 7.718 0.187 RESID 353 (K): N 119.878 119.878 118.478 1.400 RESID 353 (K): HA 4.023 4.023 4.070 -0.047 RESID 353 (K): C 179.270 179.270 179.135 0.135 RESID 353 (K): CA 59.806 59.806 59.209 0.597 RESID 353 (K): CB 32.324 32.324 32.374 -0.050 RESID 353 (K): H 7.934 7.934 7.444 0.490 RESID 354 (N): N 119.780 119.780 118.661 1.119 RESID 354 (N): HA 4.557 4.557 4.486 0.071 RESID 354 (N): C 177.395 177.395 177.566 -0.171 RESID 354 (N): CA 56.167 56.167 55.572 0.595 RESID 354 (N): CB 37.928 37.928 38.121 -0.193 RESID 354 (N): H 8.524 8.524 8.491 0.033 RESID 355 (K): N 118.850 118.850 119.485 -0.635 RESID 355 (K): HA 3.820 3.820 3.848 -0.028 RESID 355 (K): C 178.266 178.266 178.741 -0.475 RESID 355 (K): CA 61.698 61.698 60.350 1.348 RESID 355 (K): CB 33.000 33.000 32.269 0.731 RESID 355 (K): H 8.599 8.599 8.661 -0.062 RESID 356 (R): N 118.226 118.226 119.001 -0.775 RESID 356 (R): HA 3.940 3.940 4.090 -0.150 RESID 356 (R): C 177.676 177.676 177.887 -0.211 RESID 356 (R): CA 59.316 59.316 58.880 0.436 RESID 356 (R): CB 30.266 30.266 30.024 0.242 RESID 356 (R): H 7.809 7.809 7.581 0.228 RESID 357 (A): N 120.780 120.780 123.034 -2.254 RESID 357 (A): HA 4.104 4.104 4.083 0.021 RESID 357 (A): C 181.157 181.157 179.904 1.253 RESID 357 (A): CA 55.118 55.118 54.996 0.122 RESID 357 (A): CB 18.064 18.064 18.192 -0.128 RESID 357 (A): H 8.155 8.155 7.821 0.334 RESID 358 (I): N 116.468 116.468 117.479 -1.011 RESID 358 (I): HA 3.590 3.590 3.719 -0.129 RESID 358 (I): C 179.458 179.458 177.993 1.465 RESID 358 (I): CA 65.775 65.775 62.993 2.782 RESID 358 (I): CB 38.592 38.592 36.553 2.039 RESID 358 (I): H 7.929 7.929 8.247 -0.318 RESID 359 (R): N 119.937 119.937 120.234 -0.297 RESID 359 (R): HA 3.998 3.998 3.986 0.012 RESID 359 (R): C 179.124 179.124 179.118 0.006 RESID 359 (R): CA 60.029 60.029 60.004 0.025 RESID 359 (R): CB 30.576 30.576 29.766 0.810 RESID 359 (R): H 8.672 8.672 7.555 1.117 RESID 360 (N): N 116.359 116.359 117.910 -1.551 RESID 360 (N): HA 4.575 4.575 4.490 0.084 RESID 360 (N): C 175.723 175.723 176.795 -1.072 RESID 360 (N): CA 54.215 54.215 55.433 -1.218 RESID 360 (N): CB 38.575 38.575 37.716 0.859 RESID 360 (N): H 8.454 8.454 8.330 0.124 RESID 361 (S): N 115.734 115.734 116.288 -0.554 RESID 361 (S): HA 3.995 3.995 4.223 -0.228 RESID 361 (S): C 176.129 176.129 176.060 0.069 RESID 361 (S): CA 62.349 62.349 61.928 0.421 RESID 361 (S): CB 63.664 63.664 62.935 0.729 RESID 361 (S): H 7.617 7.617 7.758 -0.141 RESID 362 (A): N 124.421 124.421 123.857 0.564 RESID 362 (A): HA 3.770 3.770 3.864 -0.094 RESID 362 (A): C 178.482 178.482 177.769 0.713 RESID 362 (A): CA 54.821 54.821 54.219 0.602 RESID 362 (A): CB 18.347 18.347 18.159 0.188 RESID 362 (A): H 6.868 6.868 7.638 -0.770 RESID 363 (K): N 122.319 122.319 116.681 5.638 RESID 363 (K): HA 2.913 2.913 4.133 -1.220 RESID 363 (K): C 180.669 180.669 179.477 1.192 RESID 363 (K): CA 59.567 59.567 58.458 1.109 RESID 363 (K): CB 31.563 31.563 32.070 -0.507 RESID 363 (K): H 8.317 8.317 7.199 1.118 RESID 364 (E): N 118.666 118.666 117.945 0.721 RESID 364 (E): HA 4.015 4.015 4.239 -0.224 RESID 364 (E): C 176.609 176.609 178.295 -1.686 RESID 364 (E): CA 58.674 58.674 58.083 0.591 RESID 364 (E): CB 29.058 29.058 29.689 -0.631 RESID 364 (E): H 7.935 7.935 8.120 -0.185 RESID 365 (A): N 121.145 121.145 120.202 0.943 RESID 365 (A): HA 4.663 4.663 4.489 0.174 RESID 365 (A): C 177.688 177.688 175.798 1.890 RESID 365 (A): CA 50.931 50.931 51.059 -0.128 RESID 365 (A): CB 18.566 18.566 19.762 -1.196 RESID 365 (A): H 7.049 7.049 7.911 -0.862 RESID 366 (D): N 121.103 121.103 115.771 5.332 RESID 366 (D): HA 4.338 4.338 4.221 0.117 RESID 366 (D): C 175.644 175.644 174.978 0.666 RESID 366 (D): CA 55.898 55.898 54.374 1.524 RESID 366 (D): CB 39.353 39.353 40.983 -1.630 RESID 366 (D): H 8.099 8.099 7.045 1.054 RESID 367 (Y): N 110.700 110.700 120.220 -9.520 RESID 367 (Y): HA 2.485 2.485 4.052 -1.567 RESID 367 (Y): C 174.307 174.307 176.012 -1.705 RESID 367 (Y): CA 61.064 61.064 58.203 2.861 RESID 367 (Y): CB 34.242 34.242 38.101 -3.859 RESID 367 (Y): H 8.364 8.364 8.820 -0.456 RESID 368 (F): N 111.305 111.305 116.294 -4.989 RESID 368 (F): HA 4.666 4.666 4.209 0.457 RESID 368 (F): C 177.162 177.162 176.114 1.048 RESID 368 (F): CA 56.561 56.561 58.948 -2.387 RESID 368 (F): CB 36.514 36.514 35.807 0.707 RESID 368 (F): H 7.666 7.666 7.916 -0.250 RESID 369 (G): N 106.300 106.300 105.422 0.878 RESID 369 (G): C 174.446 174.446 174.641 -0.195 RESID 369 (G): CA 45.780 45.780 45.040 0.740 RESID 369 (G): H 7.671 7.671 8.294 -0.623 RESID 370 (D): N 122.876 122.876 121.375 1.501 RESID 370 (D): HA 5.323 5.323 4.830 0.493 RESID 370 (D): C 176.360 176.360 176.435 -0.075 RESID 370 (D): CA 53.322 53.322 53.915 -0.593 RESID 370 (D): CB 41.391 41.391 41.060 0.331 RESID 370 (D): H 8.331 8.331 8.118 0.213 RESID 371 (A): N 121.771 121.771 123.423 -1.652 RESID 371 (A): HA 3.600 3.600 3.683 -0.083 RESID 371 (A): C 179.111 179.111 178.354 0.757 RESID 371 (A): CA 56.038 56.038 54.700 1.338 RESID 371 (A): CB 17.942 17.942 18.492 -0.550 RESID 371 (A): H 8.282 8.282 8.424 -0.142 RESID 372 (D): N 116.273 116.273 115.793 0.480 RESID 372 (D): HA 4.359 4.359 4.482 -0.123 RESID 372 (D): C 177.019 177.019 176.749 0.270 RESID 372 (D): CA 55.832 55.832 55.616 0.216 RESID 372 (D): CB 39.190 39.190 40.756 -1.566 RESID 372 (D): H 9.068 9.068 8.738 0.330 RESID 373 (K): N 120.180 120.180 116.827 3.353 RESID 373 (K): HA 4.723 4.723 4.639 0.084 RESID 373 (K): C 175.542 175.542 176.208 -0.666 RESID 373 (K): CA 54.787 54.787 55.251 -0.464 RESID 373 (K): CB 32.179 32.179 31.813 0.366 RESID 373 (K): H 8.050 8.050 7.765 0.285 RESID 374 (A): N 122.498 122.498 123.830 -1.332 RESID 374 (A): HA 3.068 3.068 4.053 -0.985 RESID 374 (A): C 177.781 177.781 179.191 -1.410 RESID 374 (A): CA 56.962 56.962 56.079 0.883 RESID 374 (A): CB 17.855 17.855 18.127 -0.272 RESID 374 (A): H 7.045 7.045 7.332 -0.287 RESID 375 (T): N 108.573 108.573 112.657 -4.084 RESID 375 (T): HA 4.044 4.044 3.999 0.045 RESID 375 (T): C 177.647 177.647 176.510 1.137 RESID 375 (T): CA 66.201 66.201 67.726 -1.525 RESID 375 (T): CB 68.334 68.334 68.044 0.290 RESID 375 (T): H 8.285 8.285 8.367 -0.082 RESID 376 (T): N 120.018 120.018 119.659 0.359 RESID 376 (T): HA 4.147 4.147 4.348 -0.201 RESID 376 (T): C 175.499 175.499 176.661 -1.162 RESID 376 (T): CA 66.145 66.145 66.596 -0.451 RESID 376 (T): CB 69.382 69.382 68.453 0.930 RESID 376 (T): H 7.359 7.359 7.376 -0.017 RESID 377 (I): N 122.319 122.319 122.692 -0.373 RESID 377 (I): HA 3.168 3.168 3.595 -0.427 RESID 377 (I): C 177.879 177.879 177.535 0.344 RESID 377 (I): CA 67.070 67.070 65.885 1.185 RESID 377 (I): CB 38.257 38.257 37.720 0.537 RESID 377 (I): H 8.346 8.346 8.326 0.020 RESID 378 (D): N 117.696 117.696 120.225 -2.529 RESID 378 (D): HA 4.739 4.739 4.366 0.373 RESID 378 (D): C 180.094 180.094 178.955 1.139 RESID 378 (D): CA 58.044 58.044 58.447 -0.403 RESID 378 (D): CB 39.648 39.648 40.468 -0.820 RESID 378 (D): H 8.991 8.991 8.581 0.410 RESID 379 (E): N 121.956 121.956 119.807 2.149 RESID 379 (E): HA 4.174 4.174 3.947 0.227 RESID 379 (E): C 179.679 179.679 179.190 0.489 RESID 379 (E): CA 59.572 59.572 59.545 0.027 RESID 379 (E): CB 29.324 29.324 29.605 -0.281 RESID 379 (E): H 7.946 7.946 8.083 -0.137 RESID 380 (Q): N 120.733 120.733 119.095 1.638 RESID 380 (Q): HA 4.171 4.171 4.112 0.059 RESID 380 (Q): C 178.288 178.288 178.843 -0.555 RESID 380 (Q): CA 59.994 59.994 58.988 1.006 RESID 380 (Q): CB 29.566 29.566 29.224 0.342 RESID 380 (Q): H 8.357 8.357 7.758 0.599 RESID 381 (V): N 120.353 120.353 119.485 0.868 RESID 381 (V): HA 3.536 3.536 3.587 -0.051 RESID 381 (V): C 178.220 178.220 178.254 -0.034 RESID 381 (V): CA 67.557 67.557 66.625 0.932 RESID 381 (V): CB 31.349 31.349 30.817 0.532 RESID 381 (V): H 9.484 9.484 8.487 0.997 RESID 382 (G): N 106.926 106.926 107.272 -0.346 RESID 382 (G): C 174.843 174.843 176.435 -1.592 RESID 382 (G): CA 47.694 47.694 47.106 0.588 RESID 382 (G): H 8.169 8.169 7.920 0.249 RESID 383 (L): N 120.610 120.610 122.637 -2.027 RESID 383 (L): HA 4.151 4.151 4.040 0.111 RESID 383 (L): C 180.087 180.087 178.909 1.178 RESID 383 (L): CA 57.974 57.974 57.483 0.491 RESID 383 (L): CB 42.125 42.125 41.809 0.316 RESID 383 (L): H 7.568 7.568 7.640 -0.072 RESID 384 (I): N 120.213 120.213 119.997 0.216 RESID 384 (I): HA 3.416 3.416 3.546 -0.130 RESID 384 (I): C 178.310 178.310 177.977 0.333 RESID 384 (I): CA 66.069 66.069 65.732 0.337 RESID 384 (I): CB 38.233 38.233 37.732 0.501 RESID 384 (I): H 8.057 8.057 8.312 -0.255 RESID 385 (V): N 115.546 115.546 114.241 1.305 RESID 385 (V): HA 3.560 3.560 3.635 -0.075 RESID 385 (V): C 177.921 177.921 176.737 1.184 RESID 385 (V): CA 66.702 66.702 65.437 1.265 RESID 385 (V): CB 31.565 31.565 31.624 -0.059 RESID 385 (V): H 8.672 8.672 8.083 0.589 RESID 386 (D): N 117.831 117.831 118.440 -0.609 RESID 386 (D): HA 4.571 4.571 4.550 0.021 RESID 386 (D): C 177.238 177.238 177.503 -0.265 RESID 386 (D): CA 56.184 56.184 56.087 0.096 RESID 386 (D): CB 40.632 40.632 41.718 -1.086 RESID 386 (D): H 7.988 7.988 7.752 0.236 RESID 387 (S): N 114.761 114.761 114.633 0.128 RESID 387 (S): HA 4.577 4.577 4.475 0.102 RESID 387 (S): C 173.645 173.645 174.168 -0.523 RESID 387 (S): CA 59.694 59.694 60.537 -0.843 RESID 387 (S): CB 64.588 64.588 63.800 0.788 RESID 387 (S): H 7.755 7.755 7.635 0.120 RESID 388 (L): N 121.610 121.610 120.236 1.374 RESID 388 (L): HA 4.506 4.506 4.308 0.198 RESID 388 (L): C 177.071 177.071 174.837 2.234 RESID 388 (L): CA 54.490 54.490 54.443 0.047 RESID 388 (L): CB 42.414 42.414 43.131 -0.717 RESID 388 (L): H 7.083 7.083 7.278 -0.195 RESID 389 (N): N 122.154 122.154 116.507 5.647 RESID 389 (N): HA 4.748 4.748 4.708 0.040 RESID 389 (N): C 175.144 175.144 175.599 -0.455 RESID 389 (N): CA 51.898 51.898 52.013 -0.115 RESID 389 (N): CB 37.762 37.762 40.230 -2.468 RESID 389 (N): H 9.587 9.587 8.075 1.512 RESID 390 (D): N 116.882 116.882 118.675 -1.793 RESID 390 (D): HA 4.288 4.288 4.258 0.030 RESID 390 (D): C 178.601 178.601 177.867 0.734 RESID 390 (D): CA 58.992 58.992 57.505 1.487 RESID 390 (D): CB 40.168 40.168 40.437 -0.269 RESID 390 (D): H 8.504 8.504 8.838 -0.334 RESID 391 (E): N 119.807 119.807 118.597 1.210 RESID 391 (E): HA 4.048 4.048 4.032 0.016 RESID 391 (E): C 179.549 179.549 178.695 0.854 RESID 391 (E): CA 59.943 59.943 59.013 0.930 RESID 391 (E): CB 29.119 29.119 29.388 -0.269 RESID 391 (E): H 8.318 8.318 8.499 -0.181 RESID 392 (E): N 121.747 121.747 120.474 1.273 RESID 392 (E): HA 4.151 4.151 4.138 0.013 RESID 392 (E): C 180.544 180.544 179.020 1.524 RESID 392 (E): CA 58.307 58.307 58.789 -0.483 RESID 392 (E): CB 30.933 30.933 29.172 1.761 RESID 392 (E): H 8.709 8.709 7.922 0.787 RESID 393 (L): N 123.523 123.523 120.267 3.256 RESID 393 (L): HA 3.923 3.923 4.133 -0.210 RESID 393 (L): C 178.151 178.151 179.668 -1.517 RESID 393 (L): CA 58.642 58.642 57.764 0.877 RESID 393 (L): CB 42.304 42.304 41.645 0.659 RESID 393 (L): H 8.930 8.930 7.847 1.083 RESID 394 (V): N 118.071 118.071 119.439 -1.368 RESID 394 (V): HA 3.527 3.527 3.562 -0.035 RESID 394 (V): C 177.701 177.701 178.090 -0.389 RESID 394 (V): CA 66.494 66.494 66.705 -0.211 RESID 394 (V): CB 32.103 32.103 31.383 0.720 RESID 394 (V): H 7.304 7.304 7.747 -0.443 RESID 395 (S): N 112.686 112.686 116.077 -3.391 RESID 395 (S): HA 4.238 4.238 4.194 0.044 RESID 395 (S): C 177.618 177.618 176.609 1.009 RESID 395 (S): CA 61.410 61.410 62.518 -1.108 RESID 395 (S): CB 63.002 63.002 62.970 0.032 RESID 395 (S): H 7.906 7.906 8.188 -0.282 RESID 396 (T): N 118.003 118.003 115.419 2.584 RESID 396 (T): HA 3.767 3.767 3.968 -0.201 RESID 396 (T): C 175.404 175.404 176.344 -0.940 RESID 396 (T): CA 67.763 67.763 65.928 1.835 RESID 396 (T): CB 68.498 68.498 68.657 -0.159 RESID 396 (T): H 8.511 8.511 8.392 0.119 RESID 397 (A): N 123.373 123.373 124.070 -0.697 RESID 397 (A): HA 3.857 3.857 3.962 -0.105 RESID 397 (A): C 180.173 180.173 179.056 1.117 RESID 397 (A): CA 56.079 56.079 54.931 1.148 RESID 397 (A): CB 17.767 17.767 18.205 -0.438 RESID 397 (A): H 8.268 8.268 7.819 0.449 RESID 398 (D): N 118.963 118.963 118.342 0.621 RESID 398 (D): HA 4.382 4.382 4.345 0.037 RESID 398 (D): C 179.471 179.471 178.556 0.915 RESID 398 (D): CA 57.692 57.692 57.458 0.234 RESID 398 (D): CB 40.015 40.015 40.959 -0.944 RESID 398 (D): H 8.585 8.585 8.125 0.460 RESID 399 (K): N 120.591 120.591 119.043 1.548 RESID 399 (K): HA 4.050 4.050 4.107 -0.057 RESID 399 (K): C 180.082 180.082 179.153 0.929 RESID 399 (K): CA 60.001 60.001 58.617 1.384 RESID 399 (K): CB 34.080 34.080 32.274 1.806 RESID 399 (K): H 8.003 8.003 7.578 0.425 RESID 400 (I): N 120.602 120.602 119.951 0.651 RESID 400 (I): HA 3.687 3.687 3.979 -0.292 RESID 400 (I): C 177.770 177.770 178.541 -0.771 RESID 400 (I): CA 64.860 64.860 64.890 -0.030 RESID 400 (I): CB 38.253 38.253 37.698 0.555 RESID 400 (I): H 7.877 7.877 8.455 -0.578 RESID 401 (K): N 120.036 120.036 119.857 0.179 RESID 401 (K): HA 4.032 4.032 3.996 0.036 RESID 401 (K): C 178.423 178.423 177.647 0.776 RESID 401 (K): CA 58.735 58.735 59.329 -0.594 RESID 401 (K): CB 32.325 32.325 32.511 -0.186 RESID 401 (K): H 8.260 8.260 8.292 -0.032 RESID 402 (A): N 118.655 118.655 118.966 -0.311 RESID 402 (A): HA 4.205 4.205 4.401 -0.196 RESID 402 (A): C 177.949 177.949 177.921 0.028 RESID 402 (A): CA 53.673 53.673 52.840 0.833 RESID 402 (A): CB 19.018 19.018 20.000 -0.982 RESID 402 (A): H 7.564 7.564 7.469 0.095 RESID 403 (N): N 113.964 113.964 117.574 -3.610 RESID 403 (N): HA 4.841 4.841 4.871 -0.030 RESID 403 (N): C 174.866 174.866 174.825 0.041 RESID 403 (N): CA 52.485 52.485 51.498 0.987 RESID 403 (N): CB 37.659 37.659 38.475 -0.816 RESID 403 (N): H 7.397 7.397 8.217 -0.820 RESID 404 (A): N 131.057 131.057 126.988 4.069 RESID 404 (A): HA 4.160 4.160 4.314 -0.154 RESID 404 (A): C 180.575 180.575 178.764 1.811 RESID 404 (A): CA 56.271 56.271 54.804 1.467 RESID 404 (A): CB 18.357 18.357 18.806 -0.449 RESID 404 (A): H 9.143 9.143 8.515 0.628 RESID 405 (A): N 117.862 117.862 119.585 -1.723 RESID 405 (A): HA 4.362 4.362 4.187 0.175 RESID 405 (A): C 179.218 179.218 178.081 1.137 RESID 405 (A): CA 53.931 53.931 53.592 0.339 RESID 405 (A): CB 18.226 18.226 18.607 -0.381 RESID 405 (A): H 8.315 8.315 8.522 -0.207 RESID 406 (G): N 106.895 106.895 104.926 1.969 RESID 406 (G): C 175.175 175.175 174.474 0.701 RESID 406 (G): CA 45.363 45.363 43.941 1.422 RESID 406 (G): H 7.908 7.908 7.391 0.517 RESID 407 (A): N 120.775 120.775 124.673 -3.898 RESID 407 (A): HA 3.971 3.971 4.027 -0.056 RESID 407 (A): C 177.879 177.879 178.568 -0.689 RESID 407 (A): CA 56.076 56.076 55.674 0.402 RESID 407 (A): CB 19.120 19.120 18.946 0.174 RESID 407 (A): H 7.574 7.574 7.715 -0.141 RESID 408 (K): N 117.628 117.628 118.316 -0.688 RESID 408 (K): HA 3.352 3.352 3.915 -0.563 RESID 408 (K): C 178.064 178.064 177.960 0.104 RESID 408 (K): CA 61.404 61.404 59.767 1.637 RESID 408 (K): CB 31.311 31.311 31.671 -0.360 RESID 408 (K): H 8.755 8.755 8.463 0.292 RESID 409 (E): N 116.005 116.005 118.484 -2.479 RESID 409 (E): HA 3.994 3.994 4.000 -0.006 RESID 409 (E): C 179.508 179.508 178.530 0.978 RESID 409 (E): CA 59.300 59.300 58.975 0.325 RESID 409 (E): CB 28.978 28.978 28.759 0.219 RESID 409 (E): H 7.708 7.708 8.201 -0.493 RESID 410 (V): N 120.216 120.216 120.894 -0.678 RESID 410 (V): HA 3.786 3.786 3.702 0.084 RESID 410 (V): C 179.087 179.087 177.987 1.100 RESID 410 (V): CA 66.066 66.066 66.298 -0.232 RESID 410 (V): CB 32.060 32.060 31.541 0.520 RESID 410 (V): H 7.494 7.494 7.611 -0.117 RESID 411 (L): N 121.293 121.293 120.412 0.881 RESID 411 (L): HA 3.871 3.871 3.787 0.084 RESID 411 (L): C 178.844 178.844 179.012 -0.168 RESID 411 (L): CA 58.100 58.100 58.424 -0.324 RESID 411 (L): CB 42.047 42.047 40.543 1.504 RESID 411 (L): H 8.371 8.371 7.992 0.379 RESID 412 (K): N 119.536 119.536 117.563 1.973 RESID 412 (K): HA 4.206 4.206 3.969 0.237 RESID 412 (K): C 179.347 179.347 178.604 0.743 RESID 412 (K): CA 60.924 60.924 60.066 0.858 RESID 412 (K): CB 32.216 32.216 32.075 0.141 RESID 412 (K): H 8.818 8.818 8.730 0.088 RESID 413 (E): N 120.780 120.780 120.144 0.636 RESID 413 (E): HA 4.127 4.127 4.156 -0.029 RESID 413 (E): C 179.469 179.469 178.986 0.483 RESID 413 (E): CA 59.720 59.720 59.032 0.688 RESID 413 (E): CB 29.021 29.021 29.272 -0.251 RESID 413 (E): H 7.882 7.882 7.750 0.132 RESID 414 (S): N 116.823 116.823 116.594 0.229 RESID 414 (S): HA 3.765 3.765 4.149 -0.384 RESID 414 (S): C 176.091 176.091 176.684 -0.593 RESID 414 (S): CA 63.550 63.550 61.681 1.869 RESID 414 (S): CB 63.718 63.718 62.423 1.295 RESID 414 (S): H 8.296 8.296 8.447 -0.151 RESID 415 (A): N 123.230 123.230 125.234 -2.004 RESID 415 (A): HA 3.831 3.831 3.810 0.021 RESID 415 (A): C 177.963 177.963 179.223 -1.260 RESID 415 (A): CA 55.415 55.415 55.478 -0.063 RESID 415 (A): CB 19.432 19.432 18.218 1.214 RESID 415 (A): H 8.805 8.805 8.446 0.359 RESID 416 (K): N 117.753 117.753 117.609 0.144 RESID 416 (K): HA 3.972 3.972 4.042 -0.070 RESID 416 (K): C 178.198 178.198 179.471 -1.273 RESID 416 (K): CA 59.817 59.817 59.021 0.796 RESID 416 (K): CB 32.247 32.247 31.816 0.431 RESID 416 (K): H 8.085 8.085 8.082 0.003 RESID 417 (T): N 114.597 114.597 116.944 -2.347 RESID 417 (T): HA 4.075 4.075 4.089 -0.014 RESID 417 (T): C 177.541 177.541 176.553 0.988 RESID 417 (T): CA 66.473 66.473 66.574 -0.101 RESID 417 (T): CB 69.070 69.070 68.497 0.573 RESID 417 (T): H 7.923 7.923 7.630 0.293 RESID 418 (I): N 124.160 124.160 122.202 1.958 RESID 418 (I): HA 3.662 3.662 3.626 0.036 RESID 418 (I): C 178.114 178.114 177.654 0.460 RESID 418 (I): CA 65.626 65.626 65.796 -0.170 RESID 418 (I): CB 38.297 38.297 37.599 0.698 RESID 418 (I): H 7.984 7.984 8.382 -0.398 RESID 419 (V): N 121.566 121.566 120.086 1.480 RESID 419 (V): HA 4.156 4.156 4.094 0.062 RESID 419 (V): C 181.424 181.424 179.425 1.999 RESID 419 (V): CA 65.808 65.808 65.662 0.146 RESID 419 (V): CB 31.892 31.892 30.947 0.945 RESID 419 (V): H 8.551 8.551 8.346 0.205 RESID 420 (D): N 123.788 123.788 121.339 2.449 RESID 420 (D): HA 4.477 4.477 4.429 0.048 RESID 420 (D): C 178.220 178.220 178.125 0.095 RESID 420 (D): CA 57.548 57.548 56.822 0.726 RESID 420 (D): CB 39.850 39.850 40.953 -1.103 RESID 420 (D): H 9.354 9.354 8.199 1.155 RESID 421 (S): N 111.960 111.960 113.626 -1.666 RESID 421 (S): HA 4.526 4.526 4.453 0.073 RESID 421 (S): C 175.345 175.345 175.203 0.142 RESID 421 (S): CA 59.433 59.433 58.971 0.462 RESID 421 (S): CB 64.264 64.264 63.761 0.502 RESID 421 (S): H 7.862 7.862 7.850 0.012 RESID 422 (G): N 110.240 110.240 109.083 1.157 RESID 422 (G): C 175.158 175.158 175.095 0.063 RESID 422 (G): CA 45.606 45.606 45.655 -0.049 RESID 422 (G): H 8.063 8.063 7.677 0.386 RESID 423 (K): N 120.213 120.213 119.397 0.816 RESID 423 (K): HA 4.083 4.083 4.215 -0.132 RESID 423 (K): C 176.681 176.681 176.455 0.226 RESID 423 (K): CA 59.417 59.417 58.022 1.395 RESID 423 (K): CB 33.453 33.453 33.428 0.025 RESID 423 (K): H 7.992 7.992 8.199 -0.207 RESID 424 (L): N 114.357 114.357 119.427 -5.070 RESID 424 (L): HA 4.848 4.848 4.895 -0.047 RESID 424 (L): C 174.161 174.161 174.064 0.097 RESID 424 (L): CA 52.225 52.225 51.541 0.683 RESID 424 (L): CB 46.075 46.075 44.537 1.538 RESID 424 (L): H 6.865 6.865 7.435 -0.570 RESID 425 (P): HA 4.650 4.650 4.779 -0.129 RESID 425 (P): C 177.559 177.559 177.702 -0.143 RESID 425 (P): CA 61.643 61.643 62.332 -0.689 RESID 425 (P): CB 32.422 32.422 32.506 -0.084 RESID 426 (S): N 117.043 117.043 117.463 -0.420 RESID 426 (S): HA 3.824 3.824 4.128 -0.304 RESID 426 (S): C 177.202 177.202 176.172 1.030 RESID 426 (S): CA 61.708 61.708 61.561 0.147 RESID 426 (S): CB 62.706 62.706 62.380 0.326 RESID 426 (S): H 8.999 8.999 8.636 0.363 RESID 427 (S): N 114.761 114.761 118.217 -3.456 RESID 427 (S): HA 4.112 4.112 4.369 -0.257 RESID 427 (S): C 176.526 176.526 175.459 1.067 RESID 427 (S): CA 60.650 60.650 61.181 -0.531 RESID 427 (S): CB 62.213 62.213 62.842 -0.628 RESID 427 (S): H 8.115 8.115 8.564 -0.449 RESID 428 (L): N 120.408 120.408 118.846 1.562 RESID 428 (L): HA 4.435 4.435 4.539 -0.104 RESID 428 (L): C 176.698 176.698 175.681 1.017 RESID 428 (L): CA 55.847 55.847 54.980 0.868 RESID 428 (L): CB 42.586 42.586 42.586 0.000 RESID 428 (L): H 7.320 7.320 7.754 -0.434 RESID 429 (L): N 117.860 117.860 116.713 1.147 RESID 429 (L): HA 4.995 4.995 4.869 0.126 RESID 429 (L): C 178.320 178.320 176.937 1.383 RESID 429 (L): CA 52.672 52.672 53.992 -1.320 RESID 429 (L): CB 43.039 43.039 42.547 0.492 RESID 429 (L): H 7.325 7.325 7.836 -0.511 RESID 430 (S): N 112.664 112.664 116.726 -4.062 RESID 430 (S): HA 4.259 4.259 4.540 -0.281 RESID 430 (S): C 175.288 175.288 175.387 -0.099 RESID 430 (S): CA 61.247 61.247 61.017 0.230 RESID 430 (S): CB 64.058 64.058 62.617 1.441 RESID 430 (S): H 6.990 6.990 8.482 -1.492 RESID 431 (Y): N 125.624 125.624 121.191 4.433 RESID 431 (Y): HA 4.060 4.060 4.294 -0.234 RESID 431 (Y): C 176.064 176.064 175.111 0.953 RESID 431 (Y): CA 61.449 61.449 60.605 0.844 RESID 431 (Y): CB 38.282 38.282 39.100 -0.818 RESID 431 (Y): H 10.433 10.433 8.300 2.133 RESID 432 (F): N 113.203 113.203 113.938 -0.735 RESID 432 (F): HA 4.314 4.314 4.389 -0.075 RESID 432 (F): C 173.901 173.901 175.532 -1.631 RESID 432 (F): CA 59.810 59.810 60.235 -0.425 RESID 432 (F): CB 43.249 43.249 40.707 2.542 RESID 432 (F): H 7.955 7.955 7.856 0.099 N HA C CA CB H RESID 348 (K): 3.896 0.043 0.272 0.386 0.560 0.208 RESID 349 (A): 1.091 -0.199 0.382 0.414 -0.020 0.846 RESID 350 (A): 0.315 0.156 -0.427 -0.267 0.181 -0.533 RESID 351 (K): 0.622 0.299 0.381 0.056 0.422 -0.448 RESID 352 (K): -0.553 -0.020 0.575 0.583 0.289 0.187 RESID 353 (K): 1.400 -0.047 0.135 0.597 -0.050 0.490 RESID 354 (N): 1.119 0.071 -0.171 0.595 -0.193 0.033 RESID 355 (K): -0.635 -0.028 -0.475 1.348 0.731 -0.062 RESID 356 (R): -0.775 -0.150 -0.211 0.436 0.242 0.228 RESID 357 (A): -2.254 0.021 1.253 0.122 -0.128 0.334 RESID 358 (I): -1.011 -0.129 1.465 2.782 2.039 -0.318 RESID 359 (R): -0.297 0.012 0.006 0.025 0.810 1.117 RESID 360 (N): -1.551 0.084 -1.072 -1.218 0.859 0.124 RESID 361 (S): -0.554 -0.228 0.069 0.421 0.729 -0.141 RESID 362 (A): 0.564 -0.094 0.713 0.602 0.188 -0.770 RESID 363 (K): 5.638 -1.220 1.192 1.109 -0.507 1.118 RESID 364 (E): 0.721 -0.224 -1.686 0.591 -0.631 -0.185 RESID 365 (A): 0.943 0.174 1.890 -0.128 -1.196 -0.862 RESID 366 (D): 5.332 0.117 0.666 1.524 -1.630 1.054 RESID 367 (Y): -9.520 -1.567 -1.705 2.861 -3.859 -0.456 RESID 368 (F): -4.989 0.457 1.048 -2.387 0.707 -0.250 RESID 369 (G): 0.878 ----- -0.195 0.740 ----- -0.623 RESID 370 (D): 1.501 0.493 -0.075 -0.593 0.331 0.213 RESID 371 (A): -1.652 -0.083 0.757 1.338 -0.550 -0.142 RESID 372 (D): 0.480 -0.123 0.270 0.216 -1.566 0.330 RESID 373 (K): 3.353 0.084 -0.666 -0.464 0.366 0.285 RESID 374 (A): -1.332 -0.985 -1.410 0.883 -0.272 -0.287 RESID 375 (T): -4.084 0.045 1.137 -1.525 0.290 -0.082 RESID 376 (T): 0.359 -0.201 -1.162 -0.451 0.930 -0.017 RESID 377 (I): -0.373 -0.427 0.344 1.185 0.537 0.020 RESID 378 (D): -2.529 0.373 1.139 -0.403 -0.820 0.410 RESID 379 (E): 2.149 0.227 0.489 0.027 -0.281 -0.137 RESID 380 (Q): 1.638 0.059 -0.555 1.006 0.342 0.599 RESID 381 (V): 0.868 -0.051 -0.034 0.932 0.532 0.997 RESID 382 (G): -0.346 ----- -1.592 0.588 ----- 0.249 RESID 383 (L): -2.027 0.111 1.178 0.491 0.316 -0.072 RESID 384 (I): 0.216 -0.130 0.333 0.337 0.501 -0.255 RESID 385 (V): 1.305 -0.075 1.184 1.265 -0.059 0.589 RESID 386 (D): -0.609 0.021 -0.265 0.096 -1.086 0.236 RESID 387 (S): 0.128 0.102 -0.523 -0.843 0.788 0.120 RESID 388 (L): 1.374 0.198 2.234 0.047 -0.717 -0.195 RESID 389 (N): 5.647 0.040 -0.455 -0.115 -2.468 1.512 RESID 390 (D): -1.793 0.030 0.734 1.487 -0.269 -0.334 RESID 391 (E): 1.210 0.016 0.854 0.930 -0.269 -0.181 RESID 392 (E): 1.273 0.013 1.524 -0.483 1.761 0.787 RESID 393 (L): 3.256 -0.210 -1.517 0.877 0.659 1.083 RESID 394 (V): -1.368 -0.035 -0.389 -0.211 0.720 -0.443 RESID 395 (S): -3.391 0.044 1.009 -1.108 0.032 -0.282 RESID 396 (T): 2.584 -0.201 -0.940 1.835 -0.159 0.119 RESID 397 (A): -0.697 -0.105 1.117 1.148 -0.438 0.449 RESID 398 (D): 0.621 0.037 0.915 0.234 -0.944 0.460 RESID 399 (K): 1.548 -0.057 0.929 1.384 1.806 0.425 RESID 400 (I): 0.651 -0.292 -0.771 -0.030 0.555 -0.578 RESID 401 (K): 0.179 0.036 0.776 -0.594 -0.186 -0.032 RESID 402 (A): -0.311 -0.196 0.028 0.833 -0.982 0.095 RESID 403 (N): -3.610 -0.030 0.041 0.987 -0.816 -0.820 RESID 404 (A): 4.069 -0.154 1.811 1.467 -0.449 0.628 RESID 405 (A): -1.723 0.175 1.137 0.339 -0.381 -0.207 RESID 406 (G): 1.969 ----- 0.701 1.422 ----- 0.517 RESID 407 (A): -3.898 -0.056 -0.689 0.402 0.174 -0.141 RESID 408 (K): -0.688 -0.563 0.104 1.637 -0.360 0.292 RESID 409 (E): -2.479 -0.006 0.978 0.325 0.219 -0.493 RESID 410 (V): -0.678 0.084 1.100 -0.232 0.520 -0.117 RESID 411 (L): 0.881 0.084 -0.168 -0.324 1.504 0.379 RESID 412 (K): 1.973 0.237 0.743 0.858 0.141 0.088 RESID 413 (E): 0.636 -0.029 0.483 0.688 -0.251 0.132 RESID 414 (S): 0.229 -0.384 -0.593 1.869 1.295 -0.151 RESID 415 (A): -2.004 0.021 -1.260 -0.063 1.214 0.359 RESID 416 (K): 0.144 -0.070 -1.273 0.796 0.431 0.003 RESID 417 (T): -2.347 -0.014 0.988 -0.101 0.573 0.293 RESID 418 (I): 1.958 0.036 0.460 -0.170 0.698 -0.398 RESID 419 (V): 1.480 0.062 1.999 0.146 0.945 0.205 RESID 420 (D): 2.449 0.048 0.095 0.726 -1.103 1.155 RESID 421 (S): -1.666 0.073 0.142 0.462 0.502 0.012 RESID 422 (G): 1.157 ----- 0.063 -0.049 ----- 0.386 RESID 423 (K): 0.816 -0.132 0.226 1.395 0.025 -0.207 RESID 424 (L): -5.070 -0.047 0.097 0.683 1.538 -0.570 RESID 425 (P): ----- -0.129 -0.143 -0.689 -0.084 ----- RESID 426 (S): -0.420 -0.304 1.030 0.147 0.326 0.363 RESID 427 (S): -3.456 -0.257 1.067 -0.531 -0.628 -0.449 RESID 428 (L): 1.562 -0.104 1.017 0.868 0.000 -0.434 RESID 429 (L): 1.147 0.126 1.383 -1.320 0.492 -0.511 RESID 430 (S): -4.062 -0.281 -0.099 0.230 1.441 -1.492 RESID 431 (Y): 4.433 -0.234 0.953 0.844 -0.818 2.133 RESID 432 (F): -0.735 -0.075 -1.631 -0.425 2.542 0.099 DATA CS_STAT_INFO N RMS: 2.455 ppm Count: 85 Average Difference: -0.001 +/- 2.470 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 82 Average Difference: 0.066 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.939 ppm Count: 86 Average Difference: -0.253 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 86 Average Difference: -0.380 +/- 0.888 ppm DATA CS_STAT_INFO CB RMS: 0.952 ppm Count: 82 Average Difference: -0.101 +/- 0.953 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 85 Average Difference: -0.091 +/- 0.563 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 114.741 2.000 RESID 347 (S): HA 4.355 4.355 4.623 -0.268 RESID 347 (S): C 176.272 176.272 175.750 0.522 RESID 347 (S): CA 59.651 59.651 57.122 2.529 RESID 347 (S): CB 63.231 63.231 64.626 -1.395 RESID 347 (S): H 8.311 8.311 8.173 0.138 RESID 348 (K): N 124.398 124.398 122.018 2.380 RESID 348 (K): HA 4.142 4.142 4.004 0.138 RESID 348 (K): C 178.743 178.743 178.844 -0.101 RESID 348 (K): CA 59.304 59.304 59.625 -0.321 RESID 348 (K): CB 32.301 32.301 31.896 0.405 RESID 348 (K): H 8.611 8.611 8.709 -0.098 RESID 349 (A): N 122.494 122.494 121.286 1.208 RESID 349 (A): HA 4.137 4.137 4.222 -0.085 RESID 349 (A): C 179.869 179.869 179.622 0.247 RESID 349 (A): CA 54.811 54.811 54.614 0.197 RESID 349 (A): CB 18.284 18.284 18.074 0.210 RESID 349 (A): H 8.245 8.245 8.233 0.012 RESID 350 (A): N 121.576 121.576 121.803 -0.227 RESID 350 (A): HA 4.136 4.136 4.085 0.051 RESID 350 (A): C 178.743 178.743 179.930 -1.187 RESID 350 (A): CA 54.632 54.632 54.848 -0.216 RESID 350 (A): CB 18.299 18.299 18.132 0.167 RESID 350 (A): H 8.014 8.014 8.408 -0.394 RESID 351 (K): N 119.618 119.618 117.839 1.779 RESID 351 (K): HA 4.196 4.196 3.940 0.256 RESID 351 (K): C 178.485 178.485 178.945 -0.460 RESID 351 (K): CA 60.014 60.014 59.897 0.117 RESID 351 (K): CB 32.511 32.511 32.126 0.385 RESID 351 (K): H 7.831 7.831 8.013 -0.182 RESID 352 (K): N 118.080 118.080 118.014 0.066 RESID 352 (K): HA 3.958 3.958 4.143 -0.185 RESID 352 (K): C 179.564 179.564 178.723 0.841 RESID 352 (K): CA 60.092 60.092 58.399 1.693 RESID 352 (K): CB 32.550 32.550 31.873 0.676 RESID 352 (K): H 7.905 7.905 7.543 0.362 RESID 353 (K): N 119.878 119.878 120.565 -0.687 RESID 353 (K): HA 4.023 4.023 3.945 0.078 RESID 353 (K): C 179.270 179.270 178.866 0.404 RESID 353 (K): CA 59.806 59.806 59.611 0.195 RESID 353 (K): CB 32.324 32.324 32.325 -0.001 RESID 353 (K): H 7.934 7.934 8.178 -0.244 RESID 354 (N): N 119.780 119.780 117.645 2.135 RESID 354 (N): HA 4.557 4.557 4.440 0.117 RESID 354 (N): C 177.395 177.395 177.569 -0.174 RESID 354 (N): CA 56.167 56.167 56.506 -0.339 RESID 354 (N): CB 37.928 37.928 38.345 -0.417 RESID 354 (N): H 8.524 8.524 8.458 0.066 RESID 355 (K): N 118.850 118.850 120.028 -1.178 RESID 355 (K): HA 3.820 3.820 3.897 -0.077 RESID 355 (K): C 178.266 178.266 178.889 -0.623 RESID 355 (K): CA 61.698 61.698 60.114 1.584 RESID 355 (K): CB 33.000 33.000 32.289 0.711 RESID 355 (K): H 8.599 8.599 7.571 1.028 RESID 356 (R): N 118.226 118.226 117.142 1.084 RESID 356 (R): HA 3.940 3.940 4.119 -0.179 RESID 356 (R): C 177.676 177.676 178.327 -0.651 RESID 356 (R): CA 59.316 59.316 59.035 0.281 RESID 356 (R): CB 30.266 30.266 29.701 0.565 RESID 356 (R): H 7.809 7.809 7.552 0.257 RESID 357 (A): N 120.780 120.780 123.354 -2.574 RESID 357 (A): HA 4.104 4.104 4.095 0.009 RESID 357 (A): C 181.157 181.157 179.698 1.459 RESID 357 (A): CA 55.118 55.118 54.859 0.259 RESID 357 (A): CB 18.064 18.064 18.225 -0.161 RESID 357 (A): H 8.155 8.155 8.199 -0.044 RESID 358 (I): N 116.468 116.468 118.214 -1.746 RESID 358 (I): HA 3.590 3.590 3.551 0.038 RESID 358 (I): C 179.458 179.458 177.936 1.522 RESID 358 (I): CA 65.775 65.775 65.237 0.538 RESID 358 (I): CB 38.592 38.592 37.715 0.877 RESID 358 (I): H 7.929 7.929 8.431 -0.502 RESID 359 (R): N 119.937 119.937 119.769 0.168 RESID 359 (R): HA 3.998 3.998 3.990 0.008 RESID 359 (R): C 179.124 179.124 179.143 -0.019 RESID 359 (R): CA 60.029 60.029 59.798 0.231 RESID 359 (R): CB 30.576 30.576 29.820 0.756 RESID 359 (R): H 8.672 8.672 7.722 0.950 RESID 360 (N): N 116.359 116.359 118.283 -1.924 RESID 360 (N): HA 4.575 4.575 4.451 0.124 RESID 360 (N): C 175.723 175.723 176.710 -0.987 RESID 360 (N): CA 54.215 54.215 56.049 -1.834 RESID 360 (N): CB 38.575 38.575 38.327 0.248 RESID 360 (N): H 8.454 8.454 8.460 -0.006 RESID 361 (S): N 115.734 115.734 116.197 -0.463 RESID 361 (S): HA 3.995 3.995 4.167 -0.172 RESID 361 (S): C 176.129 176.129 176.006 0.123 RESID 361 (S): CA 62.349 62.349 61.918 0.431 RESID 361 (S): CB 63.664 63.664 62.873 0.791 RESID 361 (S): H 7.617 7.617 7.762 -0.145 RESID 362 (A): N 124.421 124.421 123.436 0.985 RESID 362 (A): HA 3.770 3.770 3.765 0.005 RESID 362 (A): C 178.482 178.482 177.589 0.893 RESID 362 (A): CA 54.821 54.821 53.755 1.065 RESID 362 (A): CB 18.347 18.347 18.124 0.223 RESID 362 (A): H 6.868 6.868 7.623 -0.755 RESID 363 (K): N 122.319 122.319 117.477 4.842 RESID 363 (K): HA 2.913 2.913 3.987 -1.074 RESID 363 (K): C 180.669 180.669 179.808 0.861 RESID 363 (K): CA 59.567 59.567 58.967 0.600 RESID 363 (K): CB 31.563 31.563 32.396 -0.833 RESID 363 (K): H 8.317 8.317 7.278 1.039 RESID 364 (E): N 118.666 118.666 119.013 -0.347 RESID 364 (E): HA 4.015 4.015 4.153 -0.138 RESID 364 (E): C 176.609 176.609 178.045 -1.436 RESID 364 (E): CA 58.674 58.674 58.642 0.032 RESID 364 (E): CB 29.058 29.058 29.560 -0.502 RESID 364 (E): H 7.935 7.935 8.363 -0.428 RESID 365 (A): N 121.145 121.145 119.650 1.495 RESID 365 (A): HA 4.663 4.663 4.517 0.146 RESID 365 (A): C 177.688 177.688 175.881 1.807 RESID 365 (A): CA 50.931 50.931 50.931 0.000 RESID 365 (A): CB 18.566 18.566 19.906 -1.340 RESID 365 (A): H 7.049 7.049 7.855 -0.806 RESID 366 (D): N 121.103 121.103 116.944 4.159 RESID 366 (D): HA 4.338 4.338 4.189 0.149 RESID 366 (D): C 175.644 175.644 174.998 0.646 RESID 366 (D): CA 55.898 55.898 54.592 1.306 RESID 366 (D): CB 39.353 39.353 41.006 -1.653 RESID 366 (D): H 8.099 8.099 7.229 0.870 RESID 367 (Y): N 110.700 110.700 120.330 -9.630 RESID 367 (Y): HA 2.485 2.485 3.969 -1.484 RESID 367 (Y): C 174.307 174.307 176.023 -1.716 RESID 367 (Y): CA 61.064 61.064 58.467 2.597 RESID 367 (Y): CB 34.242 34.242 38.075 -3.833 RESID 367 (Y): H 8.364 8.364 8.784 -0.420 RESID 368 (F): N 111.305 111.305 115.922 -4.617 RESID 368 (F): HA 4.666 4.666 4.211 0.455 RESID 368 (F): C 177.162 177.162 176.170 0.992 RESID 368 (F): CA 56.561 56.561 58.746 -2.185 RESID 368 (F): CB 36.514 36.514 35.839 0.675 RESID 368 (F): H 7.666 7.666 7.605 0.061 RESID 369 (G): N 106.300 106.300 105.442 0.858 RESID 369 (G): C 174.446 174.446 174.610 -0.164 RESID 369 (G): CA 45.780 45.780 45.083 0.697 RESID 369 (G): H 7.671 7.671 8.215 -0.544 RESID 370 (D): N 122.876 122.876 120.871 2.005 RESID 370 (D): HA 5.323 5.323 4.860 0.463 RESID 370 (D): C 176.360 176.360 176.277 0.083 RESID 370 (D): CA 53.322 53.322 53.855 -0.533 RESID 370 (D): CB 41.391 41.391 41.366 0.025 RESID 370 (D): H 8.331 8.331 8.074 0.257 RESID 371 (A): N 121.771 121.771 123.311 -1.540 RESID 371 (A): HA 3.600 3.600 3.710 -0.110 RESID 371 (A): C 179.111 179.111 178.915 0.196 RESID 371 (A): CA 56.038 56.038 54.776 1.262 RESID 371 (A): CB 17.942 17.942 18.523 -0.581 RESID 371 (A): H 8.282 8.282 8.318 -0.036 RESID 372 (D): N 116.273 116.273 116.131 0.142 RESID 372 (D): HA 4.359 4.359 4.377 -0.018 RESID 372 (D): C 177.019 177.019 176.824 0.195 RESID 372 (D): CA 55.832 55.832 56.577 -0.744 RESID 372 (D): CB 39.190 39.190 40.649 -1.459 RESID 372 (D): H 9.068 9.068 8.695 0.373 RESID 373 (K): N 120.180 120.180 115.621 4.559 RESID 373 (K): HA 4.723 4.723 4.596 0.127 RESID 373 (K): C 175.542 175.542 176.038 -0.496 RESID 373 (K): CA 54.787 54.787 54.789 -0.002 RESID 373 (K): CB 32.179 32.179 31.744 0.435 RESID 373 (K): H 8.050 8.050 7.681 0.369 RESID 374 (A): N 122.498 122.498 123.266 -0.768 RESID 374 (A): HA 3.068 3.068 4.030 -0.962 RESID 374 (A): C 177.781 177.781 179.022 -1.241 RESID 374 (A): CA 56.962 56.962 55.893 1.069 RESID 374 (A): CB 17.855 17.855 17.761 0.094 RESID 374 (A): H 7.045 7.045 7.498 -0.453 RESID 375 (T): N 108.573 108.573 112.746 -4.173 RESID 375 (T): HA 4.044 4.044 3.989 0.055 RESID 375 (T): C 177.647 177.647 176.566 1.081 RESID 375 (T): CA 66.201 66.201 67.644 -1.443 RESID 375 (T): CB 68.334 68.334 68.072 0.262 RESID 375 (T): H 8.285 8.285 8.372 -0.087 RESID 376 (T): N 120.018 120.018 119.570 0.448 RESID 376 (T): HA 4.147 4.147 4.068 0.079 RESID 376 (T): C 175.499 175.499 176.565 -1.066 RESID 376 (T): CA 66.145 66.145 66.643 -0.498 RESID 376 (T): CB 69.382 69.382 68.490 0.892 RESID 376 (T): H 7.359 7.359 7.336 0.023 RESID 377 (I): N 122.319 122.319 122.262 0.057 RESID 377 (I): HA 3.168 3.168 3.543 -0.375 RESID 377 (I): C 177.879 177.879 177.601 0.278 RESID 377 (I): CA 67.070 67.070 65.842 1.228 RESID 377 (I): CB 38.257 38.257 37.570 0.687 RESID 377 (I): H 8.346 8.346 8.509 -0.163 RESID 378 (D): N 117.696 117.696 120.107 -2.411 RESID 378 (D): HA 4.739 4.739 4.379 0.360 RESID 378 (D): C 180.094 180.094 178.537 1.557 RESID 378 (D): CA 58.044 58.044 57.929 0.115 RESID 378 (D): CB 39.648 39.648 40.948 -1.300 RESID 378 (D): H 8.991 8.991 8.486 0.505 RESID 379 (E): N 121.956 121.956 119.772 2.184 RESID 379 (E): HA 4.174 4.174 4.014 0.160 RESID 379 (E): C 179.679 179.679 179.269 0.410 RESID 379 (E): CA 59.572 59.572 59.294 0.278 RESID 379 (E): CB 29.324 29.324 29.647 -0.323 RESID 379 (E): H 7.946 7.946 7.853 0.093 RESID 380 (Q): N 120.733 120.733 119.084 1.649 RESID 380 (Q): HA 4.171 4.171 4.183 -0.012 RESID 380 (Q): C 178.288 178.288 178.965 -0.677 RESID 380 (Q): CA 59.994 59.994 58.614 1.380 RESID 380 (Q): CB 29.566 29.566 28.657 0.909 RESID 380 (Q): H 8.357 8.357 8.526 -0.169 RESID 381 (V): N 120.353 120.353 119.057 1.296 RESID 381 (V): HA 3.536 3.536 3.640 -0.104 RESID 381 (V): C 178.220 178.220 178.416 -0.196 RESID 381 (V): CA 67.557 67.557 66.426 1.131 RESID 381 (V): CB 31.349 31.349 30.616 0.733 RESID 381 (V): H 9.484 9.484 8.545 0.939 RESID 382 (G): N 106.926 106.926 107.885 -0.959 RESID 382 (G): C 174.843 174.843 176.526 -1.683 RESID 382 (G): CA 47.694 47.694 47.211 0.483 RESID 382 (G): H 8.169 8.169 8.091 0.078 RESID 383 (L): N 120.610 120.610 122.599 -1.989 RESID 383 (L): HA 4.151 4.151 4.058 0.093 RESID 383 (L): C 180.087 180.087 178.915 1.172 RESID 383 (L): CA 57.974 57.974 57.506 0.468 RESID 383 (L): CB 42.125 42.125 41.767 0.358 RESID 383 (L): H 7.568 7.568 8.131 -0.563 RESID 384 (I): N 120.213 120.213 120.114 0.099 RESID 384 (I): HA 3.416 3.416 3.564 -0.148 RESID 384 (I): C 178.310 178.310 178.017 0.293 RESID 384 (I): CA 66.069 66.069 65.713 0.356 RESID 384 (I): CB 38.233 38.233 37.782 0.452 RESID 384 (I): H 8.057 8.057 8.109 -0.052 RESID 385 (V): N 115.546 115.546 114.172 1.374 RESID 385 (V): HA 3.560 3.560 3.653 -0.093 RESID 385 (V): C 177.921 177.921 176.777 1.144 RESID 385 (V): CA 66.702 66.702 65.232 1.470 RESID 385 (V): CB 31.565 31.565 31.780 -0.215 RESID 385 (V): H 8.672 8.672 8.201 0.471 RESID 386 (D): N 117.831 117.831 118.932 -1.101 RESID 386 (D): HA 4.571 4.571 4.507 0.064 RESID 386 (D): C 177.238 177.238 177.748 -0.510 RESID 386 (D): CA 56.184 56.184 56.280 -0.096 RESID 386 (D): CB 40.632 40.632 41.428 -0.796 RESID 386 (D): H 7.988 7.988 7.864 0.124 RESID 387 (S): N 114.761 114.761 114.506 0.255 RESID 387 (S): HA 4.577 4.577 4.418 0.159 RESID 387 (S): C 173.645 173.645 174.685 -1.040 RESID 387 (S): CA 59.694 59.694 59.898 -0.204 RESID 387 (S): CB 64.588 64.588 63.942 0.646 RESID 387 (S): H 7.755 7.755 7.683 0.072 RESID 388 (L): N 121.610 121.610 120.218 1.392 RESID 388 (L): HA 4.506 4.506 4.337 0.169 RESID 388 (L): C 177.071 177.071 174.624 2.447 RESID 388 (L): CA 54.490 54.490 53.932 0.558 RESID 388 (L): CB 42.414 42.414 43.499 -1.085 RESID 388 (L): H 7.083 7.083 7.204 -0.121 RESID 389 (N): N 122.154 122.154 115.720 6.434 RESID 389 (N): HA 4.748 4.748 4.835 -0.087 RESID 389 (N): C 175.144 175.144 175.732 -0.588 RESID 389 (N): CA 51.898 51.898 51.492 0.406 RESID 389 (N): CB 37.762 37.762 39.570 -1.808 RESID 389 (N): H 9.587 9.587 8.106 1.481 RESID 390 (D): N 116.882 116.882 117.018 -0.136 RESID 390 (D): HA 4.288 4.288 4.203 0.085 RESID 390 (D): C 178.601 178.601 177.455 1.146 RESID 390 (D): CA 58.992 58.992 57.721 1.271 RESID 390 (D): CB 40.168 40.168 40.481 -0.313 RESID 390 (D): H 8.504 8.504 8.828 -0.324 RESID 391 (E): N 119.807 119.807 121.125 -1.318 RESID 391 (E): HA 4.048 4.048 4.137 -0.089 RESID 391 (E): C 179.549 179.549 179.016 0.533 RESID 391 (E): CA 59.943 59.943 59.000 0.943 RESID 391 (E): CB 29.119 29.119 29.591 -0.472 RESID 391 (E): H 8.318 8.318 7.812 0.506 RESID 392 (E): N 121.747 121.747 119.959 1.788 RESID 392 (E): HA 4.151 4.151 4.063 0.088 RESID 392 (E): C 180.544 180.544 179.264 1.280 RESID 392 (E): CA 58.307 58.307 58.930 -0.623 RESID 392 (E): CB 30.933 30.933 29.335 1.598 RESID 392 (E): H 8.709 8.709 9.220 -0.511 RESID 393 (L): N 123.523 123.523 120.570 2.953 RESID 393 (L): HA 3.923 3.923 4.030 -0.107 RESID 393 (L): C 178.151 178.151 179.442 -1.291 RESID 393 (L): CA 58.642 58.642 58.015 0.627 RESID 393 (L): CB 42.304 42.304 41.689 0.615 RESID 393 (L): H 8.930 8.930 8.374 0.556 RESID 394 (V): N 118.071 118.071 118.654 -0.583 RESID 394 (V): HA 3.527 3.527 3.821 -0.294 RESID 394 (V): C 177.701 177.701 178.797 -1.096 RESID 394 (V): CA 66.494 66.494 66.389 0.105 RESID 394 (V): CB 32.103 32.103 31.353 0.750 RESID 394 (V): H 7.304 7.304 8.037 -0.733 RESID 395 (S): N 112.686 112.686 115.608 -2.922 RESID 395 (S): HA 4.238 4.238 4.127 0.111 RESID 395 (S): C 177.618 177.618 176.658 0.960 RESID 395 (S): CA 61.410 61.410 61.905 -0.495 RESID 395 (S): CB 63.002 63.002 63.020 -0.018 RESID 395 (S): H 7.906 7.906 7.875 0.030 RESID 396 (T): N 118.003 118.003 115.399 2.604 RESID 396 (T): HA 3.767 3.767 4.072 -0.305 RESID 396 (T): C 175.404 175.404 176.613 -1.209 RESID 396 (T): CA 67.763 67.763 65.286 2.477 RESID 396 (T): CB 68.498 68.498 68.869 -0.371 RESID 396 (T): H 8.511 8.511 8.330 0.181 RESID 397 (A): N 123.373 123.373 124.057 -0.684 RESID 397 (A): HA 3.857 3.857 3.917 -0.060 RESID 397 (A): C 180.173 180.173 178.977 1.196 RESID 397 (A): CA 56.079 56.079 55.230 0.849 RESID 397 (A): CB 17.767 17.767 18.193 -0.426 RESID 397 (A): H 8.268 8.268 8.452 -0.184 RESID 398 (D): N 118.963 118.963 118.406 0.557 RESID 398 (D): HA 4.382 4.382 4.366 0.016 RESID 398 (D): C 179.471 179.471 178.545 0.926 RESID 398 (D): CA 57.692 57.692 57.446 0.246 RESID 398 (D): CB 40.015 40.015 40.886 -0.871 RESID 398 (D): H 8.585 8.585 8.273 0.312 RESID 399 (K): N 120.591 120.591 119.377 1.214 RESID 399 (K): HA 4.050 4.050 4.063 -0.013 RESID 399 (K): C 180.082 180.082 179.268 0.814 RESID 399 (K): CA 60.001 60.001 59.159 0.842 RESID 399 (K): CB 34.080 34.080 32.438 1.642 RESID 399 (K): H 8.003 8.003 7.498 0.505 RESID 400 (I): N 120.602 120.602 119.532 1.070 RESID 400 (I): HA 3.687 3.687 3.786 -0.099 RESID 400 (I): C 177.770 177.770 177.977 -0.207 RESID 400 (I): CA 64.860 64.860 64.681 0.179 RESID 400 (I): CB 38.253 38.253 37.739 0.514 RESID 400 (I): H 7.877 7.877 7.736 0.141 RESID 401 (K): N 120.036 120.036 119.025 1.011 RESID 401 (K): HA 4.032 4.032 4.100 -0.068 RESID 401 (K): C 178.423 178.423 178.716 -0.293 RESID 401 (K): CA 58.735 58.735 58.525 0.210 RESID 401 (K): CB 32.325 32.325 31.659 0.666 RESID 401 (K): H 8.260 8.260 7.450 0.810 RESID 402 (A): N 118.655 118.655 120.571 -1.916 RESID 402 (A): HA 4.205 4.205 4.175 0.030 RESID 402 (A): C 177.949 177.949 178.265 -0.316 RESID 402 (A): CA 53.673 53.673 53.950 -0.277 RESID 402 (A): CB 19.018 19.018 19.262 -0.244 RESID 402 (A): H 7.564 7.564 7.816 -0.252 RESID 403 (N): N 113.964 113.964 116.504 -2.540 RESID 403 (N): HA 4.841 4.841 4.767 0.074 RESID 403 (N): C 174.866 174.866 175.077 -0.211 RESID 403 (N): CA 52.485 52.485 53.066 -0.581 RESID 403 (N): CB 37.659 37.659 39.252 -1.593 RESID 403 (N): H 7.397 7.397 7.850 -0.453 RESID 404 (A): N 131.057 131.057 128.019 3.038 RESID 404 (A): HA 4.160 4.160 4.381 -0.221 RESID 404 (A): C 180.575 180.575 178.438 2.137 RESID 404 (A): CA 56.271 56.271 54.575 1.696 RESID 404 (A): CB 18.357 18.357 18.966 -0.609 RESID 404 (A): H 9.143 9.143 8.786 0.357 RESID 405 (A): N 117.862 117.862 118.708 -0.846 RESID 405 (A): HA 4.362 4.362 4.260 0.102 RESID 405 (A): C 179.218 179.218 177.870 1.348 RESID 405 (A): CA 53.931 53.931 52.980 0.951 RESID 405 (A): CB 18.226 18.226 19.051 -0.825 RESID 405 (A): H 8.315 8.315 7.951 0.364 RESID 406 (G): N 106.895 106.895 106.099 0.796 RESID 406 (G): C 175.175 175.175 174.048 1.127 RESID 406 (G): CA 45.363 45.363 44.190 1.173 RESID 406 (G): H 7.908 7.908 7.469 0.439 RESID 407 (A): N 120.775 120.775 124.355 -3.580 RESID 407 (A): HA 3.971 3.971 4.092 -0.121 RESID 407 (A): C 177.879 177.879 178.598 -0.719 RESID 407 (A): CA 56.076 56.076 55.187 0.889 RESID 407 (A): CB 19.120 19.120 19.033 0.087 RESID 407 (A): H 7.574 7.574 7.406 0.168 RESID 408 (K): N 117.628 117.628 119.867 -2.239 RESID 408 (K): HA 3.352 3.352 3.863 -0.511 RESID 408 (K): C 178.064 178.064 177.879 0.185 RESID 408 (K): CA 61.404 61.404 59.597 1.807 RESID 408 (K): CB 31.311 31.311 31.371 -0.060 RESID 408 (K): H 8.755 8.755 8.456 0.299 RESID 409 (E): N 116.005 116.005 117.634 -1.629 RESID 409 (E): HA 3.994 3.994 4.088 -0.094 RESID 409 (E): C 179.508 179.508 178.580 0.928 RESID 409 (E): CA 59.300 59.300 59.117 0.183 RESID 409 (E): CB 28.978 28.978 28.697 0.281 RESID 409 (E): H 7.708 7.708 8.252 -0.544 RESID 410 (V): N 120.216 120.216 120.789 -0.573 RESID 410 (V): HA 3.786 3.786 3.786 0.000 RESID 410 (V): C 179.087 179.087 177.613 1.474 RESID 410 (V): CA 66.066 66.066 66.133 -0.067 RESID 410 (V): CB 32.060 32.060 31.753 0.307 RESID 410 (V): H 7.494 7.494 7.454 0.040 RESID 411 (L): N 121.293 121.293 121.683 -0.390 RESID 411 (L): HA 3.871 3.871 3.946 -0.075 RESID 411 (L): C 178.844 178.844 179.435 -0.591 RESID 411 (L): CA 58.100 58.100 57.471 0.629 RESID 411 (L): CB 42.047 42.047 40.003 2.044 RESID 411 (L): H 8.371 8.371 8.059 0.312 RESID 412 (K): N 119.536 119.536 118.376 1.160 RESID 412 (K): HA 4.206 4.206 4.176 0.029 RESID 412 (K): C 179.347 179.347 179.132 0.215 RESID 412 (K): CA 60.924 60.924 60.007 0.917 RESID 412 (K): CB 32.216 32.216 32.037 0.179 RESID 412 (K): H 8.818 8.818 8.705 0.113 RESID 413 (E): N 120.780 120.780 120.315 0.465 RESID 413 (E): HA 4.127 4.127 4.035 0.092 RESID 413 (E): C 179.469 179.469 178.882 0.587 RESID 413 (E): CA 59.720 59.720 59.622 0.098 RESID 413 (E): CB 29.021 29.021 29.552 -0.530 RESID 413 (E): H 7.882 7.882 7.718 0.164 RESID 414 (S): N 116.823 116.823 115.445 1.378 RESID 414 (S): HA 3.765 3.765 4.204 -0.439 RESID 414 (S): C 176.091 176.091 176.748 -0.657 RESID 414 (S): CA 63.550 63.550 61.576 1.974 RESID 414 (S): CB 63.718 63.718 63.077 0.641 RESID 414 (S): H 8.296 8.296 8.170 0.126 RESID 415 (A): N 123.230 123.230 126.008 -2.778 RESID 415 (A): HA 3.831 3.831 3.873 -0.042 RESID 415 (A): C 177.963 177.963 179.398 -1.435 RESID 415 (A): CA 55.415 55.415 55.468 -0.053 RESID 415 (A): CB 19.432 19.432 18.353 1.079 RESID 415 (A): H 8.805 8.805 8.415 0.390 RESID 416 (K): N 117.753 117.753 117.396 0.357 RESID 416 (K): HA 3.972 3.972 4.057 -0.085 RESID 416 (K): C 178.198 178.198 179.436 -1.238 RESID 416 (K): CA 59.817 59.817 58.959 0.858 RESID 416 (K): CB 32.247 32.247 31.811 0.436 RESID 416 (K): H 8.085 8.085 7.995 0.090 RESID 417 (T): N 114.597 114.597 117.175 -2.578 RESID 417 (T): HA 4.075 4.075 4.108 -0.033 RESID 417 (T): C 177.541 177.541 176.464 1.077 RESID 417 (T): CA 66.473 66.473 66.565 -0.092 RESID 417 (T): CB 69.070 69.070 68.485 0.585 RESID 417 (T): H 7.923 7.923 7.388 0.535 RESID 418 (I): N 124.160 124.160 122.473 1.687 RESID 418 (I): HA 3.662 3.662 3.608 0.054 RESID 418 (I): C 178.114 178.114 177.662 0.452 RESID 418 (I): CA 65.626 65.626 65.961 -0.335 RESID 418 (I): CB 38.297 38.297 37.551 0.746 RESID 418 (I): H 7.984 7.984 8.491 -0.507 RESID 419 (V): N 121.566 121.566 119.791 1.775 RESID 419 (V): HA 4.156 4.156 4.040 0.116 RESID 419 (V): C 181.424 181.424 178.680 2.744 RESID 419 (V): CA 65.808 65.808 65.430 0.378 RESID 419 (V): CB 31.892 31.892 31.168 0.724 RESID 419 (V): H 8.551 8.551 8.070 0.481 RESID 420 (D): N 123.788 123.788 120.168 3.620 RESID 420 (D): HA 4.477 4.477 4.441 0.036 RESID 420 (D): C 178.220 178.220 178.447 -0.227 RESID 420 (D): CA 57.548 57.548 56.693 0.855 RESID 420 (D): CB 39.850 39.850 41.085 -1.235 RESID 420 (D): H 9.354 9.354 7.971 1.383 RESID 421 (S): N 111.960 111.960 113.050 -1.090 RESID 421 (S): HA 4.526 4.526 4.505 0.021 RESID 421 (S): C 175.345 175.345 174.975 0.370 RESID 421 (S): CA 59.433 59.433 58.681 0.752 RESID 421 (S): CB 64.264 64.264 63.888 0.376 RESID 421 (S): H 7.862 7.862 8.265 -0.403 RESID 422 (G): N 110.240 110.240 108.355 1.885 RESID 422 (G): C 175.158 175.158 175.497 -0.339 RESID 422 (G): CA 45.606 45.606 45.907 -0.301 RESID 422 (G): H 8.063 8.063 7.293 0.769 RESID 423 (K): N 120.213 120.213 119.554 0.659 RESID 423 (K): HA 4.083 4.083 4.229 -0.146 RESID 423 (K): C 176.681 176.681 177.146 -0.465 RESID 423 (K): CA 59.417 59.417 57.613 1.804 RESID 423 (K): CB 33.453 33.453 33.132 0.321 RESID 423 (K): H 7.992 7.992 8.440 -0.448 RESID 424 (L): N 114.357 114.357 118.983 -4.626 RESID 424 (L): HA 4.848 4.848 4.821 0.027 RESID 424 (L): C 174.161 174.161 174.028 0.133 RESID 424 (L): CA 52.225 52.225 51.879 0.346 RESID 424 (L): CB 46.075 46.075 44.311 1.764 RESID 424 (L): H 6.865 6.865 7.268 -0.403 RESID 425 (P): HA 4.650 4.650 4.644 0.006 RESID 425 (P): C 177.559 177.559 178.204 -0.645 RESID 425 (P): CA 61.643 61.643 62.668 -1.025 RESID 425 (P): CB 32.422 32.422 32.266 0.156 RESID 426 (S): N 117.043 117.043 117.778 -0.735 RESID 426 (S): HA 3.824 3.824 4.073 -0.249 RESID 426 (S): C 177.202 177.202 176.345 0.857 RESID 426 (S): CA 61.708 61.708 61.566 0.142 RESID 426 (S): CB 62.706 62.706 62.497 0.209 RESID 426 (S): H 8.999 8.999 8.665 0.334 RESID 427 (S): N 114.761 114.761 117.334 -2.573 RESID 427 (S): HA 4.112 4.112 4.256 -0.144 RESID 427 (S): C 176.526 176.526 175.434 1.092 RESID 427 (S): CA 60.650 60.650 61.207 -0.557 RESID 427 (S): CB 62.213 62.213 62.927 -0.714 RESID 427 (S): H 8.115 8.115 8.357 -0.242 RESID 428 (L): N 120.408 120.408 119.050 1.358 RESID 428 (L): HA 4.435 4.435 4.316 0.119 RESID 428 (L): C 176.698 176.698 176.932 -0.234 RESID 428 (L): CA 55.847 55.847 56.401 -0.554 RESID 428 (L): CB 42.586 42.586 41.683 0.903 RESID 428 (L): H 7.320 7.320 7.900 -0.580 RESID 429 (L): N 117.860 117.860 115.585 2.275 RESID 429 (L): HA 4.995 4.995 4.772 0.223 RESID 429 (L): C 178.320 178.320 177.612 0.708 RESID 429 (L): CA 52.672 52.672 53.063 -0.391 RESID 429 (L): CB 43.039 43.039 40.723 2.316 RESID 429 (L): H 7.325 7.325 7.668 -0.343 RESID 430 (S): N 112.664 112.664 116.970 -4.306 RESID 430 (S): HA 4.259 4.259 4.177 0.082 RESID 430 (S): C 175.288 175.288 175.417 -0.129 RESID 430 (S): CA 61.247 61.247 61.273 -0.026 RESID 430 (S): CB 64.058 64.058 62.760 1.298 RESID 430 (S): H 6.990 6.990 7.502 -0.512 RESID 431 (Y): N 125.624 125.624 122.312 3.312 RESID 431 (Y): HA 4.060 4.060 4.207 -0.147 RESID 431 (Y): C 176.064 176.064 175.662 0.402 RESID 431 (Y): CA 61.449 61.449 60.100 1.349 RESID 431 (Y): CB 38.282 38.282 38.664 -0.382 RESID 431 (Y): H 10.433 10.433 7.908 2.525 RESID 432 (F): N 113.203 113.203 112.551 0.652 RESID 432 (F): HA 4.314 4.314 4.419 -0.105 RESID 432 (F): C 173.901 173.901 175.391 -1.490 RESID 432 (F): CA 59.810 59.810 59.510 0.300 RESID 432 (F): CB 43.249 43.249 40.144 3.105 RESID 432 (F): H 7.955 7.955 8.113 -0.158 N HA C CA CB H RESID 348 (K): 2.380 0.138 -0.101 -0.321 0.405 -0.098 RESID 349 (A): 1.208 -0.085 0.247 0.197 0.210 0.012 RESID 350 (A): -0.227 0.051 -1.187 -0.216 0.167 -0.394 RESID 351 (K): 1.779 0.256 -0.460 0.117 0.385 -0.182 RESID 352 (K): 0.066 -0.185 0.841 1.693 0.676 0.362 RESID 353 (K): -0.687 0.078 0.404 0.195 -0.001 -0.244 RESID 354 (N): 2.135 0.117 -0.174 -0.339 -0.417 0.066 RESID 355 (K): -1.178 -0.077 -0.623 1.584 0.711 1.028 RESID 356 (R): 1.084 -0.179 -0.651 0.281 0.565 0.257 RESID 357 (A): -2.574 0.009 1.459 0.259 -0.161 -0.044 RESID 358 (I): -1.746 0.038 1.522 0.538 0.877 -0.502 RESID 359 (R): 0.168 0.008 -0.019 0.231 0.756 0.950 RESID 360 (N): -1.924 0.124 -0.987 -1.834 0.248 -0.006 RESID 361 (S): -0.463 -0.172 0.123 0.431 0.791 -0.145 RESID 362 (A): 0.985 0.005 0.893 1.065 0.223 -0.755 RESID 363 (K): 4.842 -1.074 0.861 0.600 -0.833 1.039 RESID 364 (E): -0.347 -0.138 -1.436 0.032 -0.502 -0.428 RESID 365 (A): 1.495 0.146 1.807 0.000 -1.340 -0.806 RESID 366 (D): 4.159 0.149 0.646 1.306 -1.653 0.870 RESID 367 (Y): -9.630 -1.484 -1.716 2.597 -3.833 -0.420 RESID 368 (F): -4.617 0.455 0.992 -2.185 0.675 0.061 RESID 369 (G): 0.858 ----- -0.164 0.697 ----- -0.544 RESID 370 (D): 2.005 0.463 0.083 -0.533 0.025 0.257 RESID 371 (A): -1.540 -0.110 0.196 1.262 -0.581 -0.036 RESID 372 (D): 0.142 -0.018 0.195 -0.744 -1.459 0.373 RESID 373 (K): 4.559 0.127 -0.496 -0.002 0.435 0.369 RESID 374 (A): -0.768 -0.962 -1.241 1.069 0.094 -0.453 RESID 375 (T): -4.173 0.055 1.081 -1.443 0.262 -0.087 RESID 376 (T): 0.448 0.079 -1.066 -0.498 0.892 0.023 RESID 377 (I): 0.057 -0.375 0.278 1.228 0.687 -0.163 RESID 378 (D): -2.411 0.360 1.557 0.115 -1.300 0.505 RESID 379 (E): 2.184 0.160 0.410 0.278 -0.323 0.093 RESID 380 (Q): 1.649 -0.012 -0.677 1.380 0.909 -0.169 RESID 381 (V): 1.296 -0.104 -0.196 1.131 0.733 0.939 RESID 382 (G): -0.959 ----- -1.683 0.483 ----- 0.078 RESID 383 (L): -1.989 0.093 1.172 0.468 0.358 -0.563 RESID 384 (I): 0.099 -0.148 0.293 0.356 0.452 -0.052 RESID 385 (V): 1.374 -0.093 1.144 1.470 -0.215 0.471 RESID 386 (D): -1.101 0.064 -0.510 -0.096 -0.796 0.124 RESID 387 (S): 0.255 0.159 -1.040 -0.204 0.646 0.072 RESID 388 (L): 1.392 0.169 2.447 0.558 -1.085 -0.121 RESID 389 (N): 6.434 -0.087 -0.588 0.406 -1.808 1.481 RESID 390 (D): -0.136 0.085 1.146 1.271 -0.313 -0.324 RESID 391 (E): -1.318 -0.089 0.533 0.943 -0.472 0.506 RESID 392 (E): 1.788 0.088 1.280 -0.623 1.598 -0.511 RESID 393 (L): 2.953 -0.107 -1.291 0.627 0.615 0.556 RESID 394 (V): -0.583 -0.294 -1.096 0.105 0.750 -0.733 RESID 395 (S): -2.922 0.111 0.960 -0.495 -0.018 0.030 RESID 396 (T): 2.604 -0.305 -1.209 2.477 -0.371 0.181 RESID 397 (A): -0.684 -0.060 1.196 0.849 -0.426 -0.184 RESID 398 (D): 0.557 0.016 0.926 0.246 -0.871 0.312 RESID 399 (K): 1.214 -0.013 0.814 0.842 1.642 0.505 RESID 400 (I): 1.070 -0.099 -0.207 0.179 0.514 0.141 RESID 401 (K): 1.011 -0.068 -0.293 0.210 0.666 0.810 RESID 402 (A): -1.916 0.030 -0.316 -0.277 -0.244 -0.252 RESID 403 (N): -2.540 0.074 -0.211 -0.581 -1.593 -0.453 RESID 404 (A): 3.038 -0.221 2.137 1.696 -0.609 0.357 RESID 405 (A): -0.846 0.102 1.348 0.951 -0.825 0.364 RESID 406 (G): 0.796 ----- 1.127 1.173 ----- 0.439 RESID 407 (A): -3.580 -0.121 -0.719 0.889 0.087 0.168 RESID 408 (K): -2.239 -0.511 0.185 1.807 -0.060 0.299 RESID 409 (E): -1.629 -0.094 0.928 0.183 0.281 -0.544 RESID 410 (V): -0.573 0.000 1.474 -0.067 0.307 0.040 RESID 411 (L): -0.390 -0.075 -0.591 0.629 2.044 0.312 RESID 412 (K): 1.160 0.029 0.215 0.917 0.179 0.113 RESID 413 (E): 0.465 0.092 0.587 0.098 -0.530 0.164 RESID 414 (S): 1.378 -0.439 -0.657 1.974 0.641 0.126 RESID 415 (A): -2.778 -0.042 -1.435 -0.053 1.079 0.390 RESID 416 (K): 0.357 -0.085 -1.238 0.858 0.436 0.090 RESID 417 (T): -2.578 -0.033 1.077 -0.092 0.585 0.535 RESID 418 (I): 1.687 0.054 0.452 -0.335 0.746 -0.507 RESID 419 (V): 1.775 0.116 2.744 0.378 0.724 0.481 RESID 420 (D): 3.620 0.036 -0.227 0.855 -1.235 1.383 RESID 421 (S): -1.090 0.021 0.370 0.752 0.376 -0.403 RESID 422 (G): 1.885 ----- -0.339 -0.301 ----- 0.769 RESID 423 (K): 0.659 -0.146 -0.465 1.804 0.321 -0.448 RESID 424 (L): -4.626 0.027 0.133 0.346 1.764 -0.403 RESID 425 (P): ----- 0.006 -0.645 -1.025 0.156 ----- RESID 426 (S): -0.735 -0.249 0.857 0.142 0.209 0.334 RESID 427 (S): -2.573 -0.144 1.092 -0.557 -0.714 -0.242 RESID 428 (L): 1.358 0.119 -0.234 -0.554 0.903 -0.580 RESID 429 (L): 2.275 0.223 0.708 -0.391 2.316 -0.343 RESID 430 (S): -4.306 0.082 -0.129 -0.026 1.298 -0.512 RESID 431 (Y): 3.312 -0.147 0.402 1.349 -0.382 2.525 RESID 432 (F): 0.652 -0.105 -1.490 0.300 3.105 -0.158 DATA CS_STAT_INFO N RMS: 2.399 ppm Count: 85 Average Difference: -0.074 +/- 2.412 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 82 Average Difference: 0.054 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 86 Average Difference: -0.163 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 86 Average Difference: -0.414 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 1.003 ppm Count: 82 Average Difference: -0.112 +/- 1.003 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 85 Average Difference: -0.102 +/- 0.547 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 113.597 3.144 RESID 347 (S): HA 4.355 4.355 4.995 -0.640 RESID 347 (S): C 176.272 176.272 174.854 1.418 RESID 347 (S): CA 59.651 59.651 59.242 0.409 RESID 347 (S): CB 63.231 63.231 64.046 -0.815 RESID 347 (S): H 8.311 8.311 8.229 0.082 RESID 348 (K): N 124.398 124.398 122.295 2.103 RESID 348 (K): HA 4.142 4.142 4.214 -0.072 RESID 348 (K): C 178.743 178.743 178.666 0.077 RESID 348 (K): CA 59.304 59.304 59.227 0.077 RESID 348 (K): CB 32.301 32.301 31.744 0.557 RESID 348 (K): H 8.611 8.611 8.327 0.284 RESID 349 (A): N 122.494 122.494 121.694 0.800 RESID 349 (A): HA 4.137 4.137 4.261 -0.124 RESID 349 (A): C 179.869 179.869 179.614 0.255 RESID 349 (A): CA 54.811 54.811 54.460 0.351 RESID 349 (A): CB 18.284 18.284 18.113 0.172 RESID 349 (A): H 8.245 8.245 8.276 -0.031 RESID 350 (A): N 121.576 121.576 121.657 -0.081 RESID 350 (A): HA 4.136 4.136 4.030 0.106 RESID 350 (A): C 178.743 178.743 179.286 -0.543 RESID 350 (A): CA 54.632 54.632 54.528 0.104 RESID 350 (A): CB 18.299 18.299 18.039 0.260 RESID 350 (A): H 8.014 8.014 8.385 -0.371 RESID 351 (K): N 119.618 119.618 119.264 0.354 RESID 351 (K): HA 4.196 4.196 3.956 0.240 RESID 351 (K): C 178.485 178.485 178.527 -0.042 RESID 351 (K): CA 60.014 60.014 59.840 0.174 RESID 351 (K): CB 32.511 32.511 32.396 0.115 RESID 351 (K): H 7.831 7.831 7.923 -0.092 RESID 352 (K): N 118.080 118.080 118.379 -0.299 RESID 352 (K): HA 3.958 3.958 4.055 -0.097 RESID 352 (K): C 179.564 179.564 178.924 0.640 RESID 352 (K): CA 60.092 60.092 58.730 1.361 RESID 352 (K): CB 32.550 32.550 32.078 0.472 RESID 352 (K): H 7.905 7.905 7.530 0.375 RESID 353 (K): N 119.878 119.878 119.243 0.635 RESID 353 (K): HA 4.023 4.023 3.990 0.033 RESID 353 (K): C 179.270 179.270 178.913 0.357 RESID 353 (K): CA 59.806 59.806 59.597 0.209 RESID 353 (K): CB 32.324 32.324 32.294 0.030 RESID 353 (K): H 7.934 7.934 7.572 0.362 RESID 354 (N): N 119.780 119.780 118.223 1.557 RESID 354 (N): HA 4.557 4.557 4.513 0.044 RESID 354 (N): C 177.395 177.395 177.769 -0.374 RESID 354 (N): CA 56.167 56.167 55.816 0.351 RESID 354 (N): CB 37.928 37.928 38.092 -0.163 RESID 354 (N): H 8.524 8.524 8.423 0.101 RESID 355 (K): N 118.850 118.850 119.460 -0.610 RESID 355 (K): HA 3.820 3.820 3.896 -0.076 RESID 355 (K): C 178.266 178.266 178.751 -0.485 RESID 355 (K): CA 61.698 61.698 60.166 1.532 RESID 355 (K): CB 33.000 33.000 32.257 0.743 RESID 355 (K): H 8.599 8.599 8.281 0.318 RESID 356 (R): N 118.226 118.226 119.221 -0.995 RESID 356 (R): HA 3.940 3.940 4.081 -0.141 RESID 356 (R): C 177.676 177.676 177.914 -0.238 RESID 356 (R): CA 59.316 59.316 58.952 0.364 RESID 356 (R): CB 30.266 30.266 30.065 0.201 RESID 356 (R): H 7.809 7.809 7.528 0.281 RESID 357 (A): N 120.780 120.780 122.278 -1.498 RESID 357 (A): HA 4.104 4.104 4.018 0.086 RESID 357 (A): C 181.157 181.157 179.508 1.649 RESID 357 (A): CA 55.118 55.118 54.968 0.150 RESID 357 (A): CB 18.064 18.064 18.550 -0.486 RESID 357 (A): H 8.155 8.155 7.758 0.397 RESID 358 (I): N 116.468 116.468 117.043 -0.575 RESID 358 (I): HA 3.590 3.590 3.629 -0.039 RESID 358 (I): C 179.458 179.458 177.916 1.542 RESID 358 (I): CA 65.775 65.775 64.835 0.940 RESID 358 (I): CB 38.592 38.592 37.818 0.774 RESID 358 (I): H 7.929 7.929 8.341 -0.412 RESID 359 (R): N 119.937 119.937 119.824 0.113 RESID 359 (R): HA 3.998 3.998 4.020 -0.022 RESID 359 (R): C 179.124 179.124 178.936 0.188 RESID 359 (R): CA 60.029 60.029 59.612 0.417 RESID 359 (R): CB 30.576 30.576 29.776 0.800 RESID 359 (R): H 8.672 8.672 7.479 1.193 RESID 360 (N): N 116.359 116.359 117.866 -1.507 RESID 360 (N): HA 4.575 4.575 4.461 0.114 RESID 360 (N): C 175.723 175.723 176.645 -0.922 RESID 360 (N): CA 54.215 54.215 55.344 -1.129 RESID 360 (N): CB 38.575 38.575 37.799 0.776 RESID 360 (N): H 8.454 8.454 7.986 0.468 RESID 361 (S): N 115.734 115.734 116.581 -0.847 RESID 361 (S): HA 3.995 3.995 4.120 -0.125 RESID 361 (S): C 176.129 176.129 175.952 0.177 RESID 361 (S): CA 62.349 62.349 62.188 0.161 RESID 361 (S): CB 63.664 63.664 62.767 0.897 RESID 361 (S): H 7.617 7.617 7.674 -0.057 RESID 362 (A): N 124.421 124.421 123.600 0.821 RESID 362 (A): HA 3.770 3.770 3.830 -0.060 RESID 362 (A): C 178.482 178.482 177.793 0.689 RESID 362 (A): CA 54.821 54.821 54.270 0.551 RESID 362 (A): CB 18.347 18.347 18.320 0.027 RESID 362 (A): H 6.868 6.868 7.590 -0.722 RESID 363 (K): N 122.319 122.319 116.561 5.758 RESID 363 (K): HA 2.913 2.913 3.825 -0.912 RESID 363 (K): C 180.669 180.669 179.230 1.439 RESID 363 (K): CA 59.567 59.567 58.867 0.700 RESID 363 (K): CB 31.563 31.563 32.428 -0.866 RESID 363 (K): H 8.317 8.317 7.237 1.080 RESID 364 (E): N 118.666 118.666 118.552 0.114 RESID 364 (E): HA 4.015 4.015 4.176 -0.161 RESID 364 (E): C 176.609 176.609 177.948 -1.339 RESID 364 (E): CA 58.674 58.674 58.446 0.228 RESID 364 (E): CB 29.058 29.058 29.893 -0.835 RESID 364 (E): H 7.935 7.935 8.128 -0.193 RESID 365 (A): N 121.145 121.145 119.678 1.467 RESID 365 (A): HA 4.663 4.663 4.403 0.260 RESID 365 (A): C 177.688 177.688 175.547 2.141 RESID 365 (A): CA 50.931 50.931 51.424 -0.493 RESID 365 (A): CB 18.566 18.566 19.416 -0.850 RESID 365 (A): H 7.049 7.049 7.917 -0.868 RESID 366 (D): N 121.103 121.103 115.920 5.183 RESID 366 (D): HA 4.338 4.338 4.204 0.134 RESID 366 (D): C 175.644 175.644 175.472 0.172 RESID 366 (D): CA 55.898 55.898 55.078 0.820 RESID 366 (D): CB 39.353 39.353 40.208 -0.855 RESID 366 (D): H 8.099 8.099 7.047 1.052 RESID 367 (Y): N 110.700 110.700 119.497 -8.797 RESID 367 (Y): HA 2.485 2.485 4.127 -1.642 RESID 367 (Y): C 174.307 174.307 176.868 -2.561 RESID 367 (Y): CA 61.064 61.064 59.237 1.827 RESID 367 (Y): CB 34.242 34.242 38.465 -4.223 RESID 367 (Y): H 8.364 8.364 8.802 -0.438 RESID 368 (F): N 111.305 111.305 116.719 -5.414 RESID 368 (F): HA 4.666 4.666 4.193 0.473 RESID 368 (F): C 177.162 177.162 176.286 0.876 RESID 368 (F): CA 56.561 56.561 58.726 -2.165 RESID 368 (F): CB 36.514 36.514 36.753 -0.239 RESID 368 (F): H 7.666 7.666 7.963 -0.297 RESID 369 (G): N 106.300 106.300 105.147 1.153 RESID 369 (G): C 174.446 174.446 175.130 -0.684 RESID 369 (G): CA 45.780 45.780 45.193 0.587 RESID 369 (G): H 7.671 7.671 8.550 -0.879 RESID 370 (D): N 122.876 122.876 121.147 1.729 RESID 370 (D): HA 5.323 5.323 4.978 0.345 RESID 370 (D): C 176.360 176.360 176.834 -0.474 RESID 370 (D): CA 53.322 53.322 53.084 0.238 RESID 370 (D): CB 41.391 41.391 41.083 0.308 RESID 370 (D): H 8.331 8.331 8.196 0.135 RESID 371 (A): N 121.771 121.771 122.855 -1.084 RESID 371 (A): HA 3.600 3.600 3.871 -0.271 RESID 371 (A): C 179.111 179.111 178.901 0.210 RESID 371 (A): CA 56.038 56.038 54.680 1.358 RESID 371 (A): CB 17.942 17.942 18.292 -0.350 RESID 371 (A): H 8.282 8.282 8.146 0.136 RESID 372 (D): N 116.273 116.273 115.168 1.105 RESID 372 (D): HA 4.359 4.359 4.528 -0.169 RESID 372 (D): C 177.019 177.019 176.483 0.536 RESID 372 (D): CA 55.832 55.832 55.431 0.401 RESID 372 (D): CB 39.190 39.190 40.501 -1.311 RESID 372 (D): H 9.068 9.068 8.673 0.395 RESID 373 (K): N 120.180 120.180 118.944 1.236 RESID 373 (K): HA 4.723 4.723 4.543 0.180 RESID 373 (K): C 175.542 175.542 176.375 -0.833 RESID 373 (K): CA 54.787 54.787 55.233 -0.446 RESID 373 (K): CB 32.179 32.179 32.759 -0.580 RESID 373 (K): H 8.050 8.050 7.844 0.206 RESID 374 (A): N 122.498 122.498 123.072 -0.574 RESID 374 (A): HA 3.068 3.068 4.150 -1.082 RESID 374 (A): C 177.781 177.781 179.266 -1.485 RESID 374 (A): CA 56.962 56.962 56.462 0.500 RESID 374 (A): CB 17.855 17.855 18.218 -0.363 RESID 374 (A): H 7.045 7.045 7.415 -0.370 RESID 375 (T): N 108.573 108.573 112.660 -4.087 RESID 375 (T): HA 4.044 4.044 3.977 0.067 RESID 375 (T): C 177.647 177.647 176.563 1.084 RESID 375 (T): CA 66.201 66.201 67.505 -1.304 RESID 375 (T): CB 68.334 68.334 68.113 0.221 RESID 375 (T): H 8.285 8.285 8.479 -0.194 RESID 376 (T): N 120.018 120.018 119.026 0.992 RESID 376 (T): HA 4.147 4.147 4.062 0.085 RESID 376 (T): C 175.499 175.499 176.390 -0.891 RESID 376 (T): CA 66.145 66.145 66.531 -0.386 RESID 376 (T): CB 69.382 69.382 68.381 1.001 RESID 376 (T): H 7.359 7.359 7.345 0.014 RESID 377 (I): N 122.319 122.319 122.838 -0.519 RESID 377 (I): HA 3.168 3.168 3.363 -0.195 RESID 377 (I): C 177.879 177.879 177.497 0.382 RESID 377 (I): CA 67.070 67.070 65.825 1.245 RESID 377 (I): CB 38.257 38.257 37.531 0.726 RESID 377 (I): H 8.346 8.346 8.416 -0.070 RESID 378 (D): N 117.696 117.696 119.711 -2.015 RESID 378 (D): HA 4.739 4.739 4.355 0.384 RESID 378 (D): C 180.094 180.094 178.974 1.120 RESID 378 (D): CA 58.044 58.044 58.285 -0.241 RESID 378 (D): CB 39.648 39.648 40.377 -0.729 RESID 378 (D): H 8.991 8.991 8.654 0.337 RESID 379 (E): N 121.956 121.956 119.714 2.242 RESID 379 (E): HA 4.174 4.174 4.164 0.010 RESID 379 (E): C 179.679 179.679 178.961 0.718 RESID 379 (E): CA 59.572 59.572 59.152 0.420 RESID 379 (E): CB 29.324 29.324 29.490 -0.166 RESID 379 (E): H 7.946 7.946 7.603 0.343 RESID 380 (Q): N 120.733 120.733 119.272 1.461 RESID 380 (Q): HA 4.171 4.171 4.151 0.020 RESID 380 (Q): C 178.288 178.288 178.820 -0.532 RESID 380 (Q): CA 59.994 59.994 58.759 1.235 RESID 380 (Q): CB 29.566 29.566 28.864 0.702 RESID 380 (Q): H 8.357 8.357 8.355 0.002 RESID 381 (V): N 120.353 120.353 118.142 2.211 RESID 381 (V): HA 3.536 3.536 3.711 -0.175 RESID 381 (V): C 178.220 178.220 178.342 -0.122 RESID 381 (V): CA 67.557 67.557 66.016 1.541 RESID 381 (V): CB 31.349 31.349 30.576 0.773 RESID 381 (V): H 9.484 9.484 8.664 0.820 RESID 382 (G): N 106.926 106.926 108.318 -1.392 RESID 382 (G): C 174.843 174.843 176.386 -1.543 RESID 382 (G): CA 47.694 47.694 47.317 0.377 RESID 382 (G): H 8.169 8.169 7.974 0.195 RESID 383 (L): N 120.610 120.610 122.517 -1.907 RESID 383 (L): HA 4.151 4.151 3.986 0.165 RESID 383 (L): C 180.087 180.087 178.942 1.145 RESID 383 (L): CA 57.974 57.974 57.527 0.447 RESID 383 (L): CB 42.125 42.125 41.801 0.324 RESID 383 (L): H 7.568 7.568 7.894 -0.326 RESID 384 (I): N 120.213 120.213 119.429 0.784 RESID 384 (I): HA 3.416 3.416 3.589 -0.173 RESID 384 (I): C 178.310 178.310 178.010 0.300 RESID 384 (I): CA 66.069 66.069 65.596 0.473 RESID 384 (I): CB 38.233 38.233 37.747 0.486 RESID 384 (I): H 8.057 8.057 7.652 0.405 RESID 385 (V): N 115.546 115.546 114.583 0.963 RESID 385 (V): HA 3.560 3.560 3.680 -0.120 RESID 385 (V): C 177.921 177.921 176.668 1.253 RESID 385 (V): CA 66.702 66.702 65.361 1.341 RESID 385 (V): CB 31.565 31.565 31.751 -0.186 RESID 385 (V): H 8.672 8.672 8.258 0.414 RESID 386 (D): N 117.831 117.831 118.287 -0.456 RESID 386 (D): HA 4.571 4.571 4.518 0.053 RESID 386 (D): C 177.238 177.238 178.275 -1.037 RESID 386 (D): CA 56.184 56.184 56.197 -0.013 RESID 386 (D): CB 40.632 40.632 41.805 -1.173 RESID 386 (D): H 7.988 7.988 7.955 0.033 RESID 387 (S): N 114.761 114.761 115.317 -0.556 RESID 387 (S): HA 4.577 4.577 4.313 0.264 RESID 387 (S): C 173.645 173.645 175.186 -1.541 RESID 387 (S): CA 59.694 59.694 59.971 -0.277 RESID 387 (S): CB 64.588 64.588 63.475 1.113 RESID 387 (S): H 7.755 7.755 7.832 -0.077 RESID 388 (L): N 121.610 121.610 120.987 0.623 RESID 388 (L): HA 4.506 4.506 4.263 0.243 RESID 388 (L): C 177.071 177.071 174.975 2.096 RESID 388 (L): CA 54.490 54.490 54.603 -0.113 RESID 388 (L): CB 42.414 42.414 42.821 -0.407 RESID 388 (L): H 7.083 7.083 7.410 -0.327 RESID 389 (N): N 122.154 122.154 117.479 4.675 RESID 389 (N): HA 4.748 4.748 4.647 0.101 RESID 389 (N): C 175.144 175.144 176.306 -1.162 RESID 389 (N): CA 51.898 51.898 51.865 0.033 RESID 389 (N): CB 37.762 37.762 39.580 -1.818 RESID 389 (N): H 9.587 9.587 8.058 1.529 RESID 390 (D): N 116.882 116.882 117.912 -1.030 RESID 390 (D): HA 4.288 4.288 4.238 0.050 RESID 390 (D): C 178.601 178.601 177.879 0.722 RESID 390 (D): CA 58.992 58.992 58.001 0.991 RESID 390 (D): CB 40.168 40.168 40.531 -0.363 RESID 390 (D): H 8.504 8.504 8.919 -0.415 RESID 391 (E): N 119.807 119.807 120.386 -0.579 RESID 391 (E): HA 4.048 4.048 4.080 -0.032 RESID 391 (E): C 179.549 179.549 178.916 0.633 RESID 391 (E): CA 59.943 59.943 58.760 1.183 RESID 391 (E): CB 29.119 29.119 29.549 -0.430 RESID 391 (E): H 8.318 8.318 7.812 0.506 RESID 392 (E): N 121.747 121.747 119.975 1.772 RESID 392 (E): HA 4.151 4.151 4.072 0.079 RESID 392 (E): C 180.544 180.544 179.238 1.306 RESID 392 (E): CA 58.307 58.307 59.007 -0.700 RESID 392 (E): CB 30.933 30.933 29.389 1.544 RESID 392 (E): H 8.709 8.709 9.105 -0.396 RESID 393 (L): N 123.523 123.523 120.501 3.022 RESID 393 (L): HA 3.923 3.923 4.075 -0.152 RESID 393 (L): C 178.151 178.151 179.563 -1.412 RESID 393 (L): CA 58.642 58.642 57.898 0.744 RESID 393 (L): CB 42.304 42.304 41.579 0.725 RESID 393 (L): H 8.930 8.930 8.663 0.267 RESID 394 (V): N 118.071 118.071 118.421 -0.350 RESID 394 (V): HA 3.527 3.527 3.731 -0.204 RESID 394 (V): C 177.701 177.701 177.821 -0.120 RESID 394 (V): CA 66.494 66.494 65.695 0.798 RESID 394 (V): CB 32.103 32.103 30.897 1.206 RESID 394 (V): H 7.304 7.304 7.657 -0.353 RESID 395 (S): N 112.686 112.686 115.750 -3.064 RESID 395 (S): HA 4.238 4.238 4.220 0.018 RESID 395 (S): C 177.618 177.618 176.770 0.848 RESID 395 (S): CA 61.410 61.410 61.912 -0.502 RESID 395 (S): CB 63.002 63.002 62.920 0.082 RESID 395 (S): H 7.906 7.906 7.849 0.057 RESID 396 (T): N 118.003 118.003 115.215 2.788 RESID 396 (T): HA 3.767 3.767 3.928 -0.161 RESID 396 (T): C 175.404 175.404 176.581 -1.177 RESID 396 (T): CA 67.763 67.763 65.599 2.164 RESID 396 (T): CB 68.498 68.498 68.688 -0.190 RESID 396 (T): H 8.511 8.511 8.250 0.261 RESID 397 (A): N 123.373 123.373 124.566 -1.193 RESID 397 (A): HA 3.857 3.857 3.898 -0.041 RESID 397 (A): C 180.173 180.173 179.037 1.136 RESID 397 (A): CA 56.079 56.079 55.159 0.920 RESID 397 (A): CB 17.767 17.767 18.251 -0.484 RESID 397 (A): H 8.268 8.268 8.300 -0.032 RESID 398 (D): N 118.963 118.963 117.949 1.014 RESID 398 (D): HA 4.382 4.382 4.333 0.049 RESID 398 (D): C 179.471 179.471 178.699 0.772 RESID 398 (D): CA 57.692 57.692 57.438 0.254 RESID 398 (D): CB 40.015 40.015 40.934 -0.919 RESID 398 (D): H 8.585 8.585 8.351 0.234 RESID 399 (K): N 120.591 120.591 118.310 2.281 RESID 399 (K): HA 4.050 4.050 4.065 -0.015 RESID 399 (K): C 180.082 180.082 178.908 1.174 RESID 399 (K): CA 60.001 60.001 58.474 1.527 RESID 399 (K): CB 34.080 34.080 32.077 2.003 RESID 399 (K): H 8.003 8.003 7.480 0.523 RESID 400 (I): N 120.602 120.602 119.627 0.975 RESID 400 (I): HA 3.687 3.687 3.991 -0.304 RESID 400 (I): C 177.770 177.770 178.060 -0.290 RESID 400 (I): CA 64.860 64.860 64.669 0.191 RESID 400 (I): CB 38.253 38.253 37.662 0.591 RESID 400 (I): H 7.877 7.877 7.829 0.048 RESID 401 (K): N 120.036 120.036 119.099 0.937 RESID 401 (K): HA 4.032 4.032 4.093 -0.061 RESID 401 (K): C 178.423 178.423 178.533 -0.110 RESID 401 (K): CA 58.735 58.735 58.563 0.172 RESID 401 (K): CB 32.325 32.325 31.633 0.692 RESID 401 (K): H 8.260 8.260 7.661 0.599 RESID 402 (A): N 118.655 118.655 120.849 -2.194 RESID 402 (A): HA 4.205 4.205 4.258 -0.053 RESID 402 (A): C 177.949 177.949 178.368 -0.419 RESID 402 (A): CA 53.673 53.673 53.812 -0.139 RESID 402 (A): CB 19.018 19.018 19.393 -0.375 RESID 402 (A): H 7.564 7.564 7.468 0.096 RESID 403 (N): N 113.964 113.964 117.035 -3.071 RESID 403 (N): HA 4.841 4.841 4.945 -0.104 RESID 403 (N): C 174.866 174.866 174.375 0.491 RESID 403 (N): CA 52.485 52.485 52.424 0.061 RESID 403 (N): CB 37.659 37.659 39.293 -1.634 RESID 403 (N): H 7.397 7.397 8.144 -0.747 RESID 404 (A): N 131.057 131.057 125.525 5.532 RESID 404 (A): HA 4.160 4.160 4.311 -0.151 RESID 404 (A): C 180.575 180.575 178.438 2.137 RESID 404 (A): CA 56.271 56.271 54.922 1.349 RESID 404 (A): CB 18.357 18.357 19.172 -0.815 RESID 404 (A): H 9.143 9.143 8.377 0.766 RESID 405 (A): N 117.862 117.862 120.065 -2.203 RESID 405 (A): HA 4.362 4.362 4.249 0.113 RESID 405 (A): C 179.218 179.218 178.074 1.144 RESID 405 (A): CA 53.931 53.931 53.206 0.725 RESID 405 (A): CB 18.226 18.226 18.692 -0.466 RESID 405 (A): H 8.315 8.315 8.275 0.040 RESID 406 (G): N 106.895 106.895 105.293 1.602 RESID 406 (G): C 175.175 175.175 174.724 0.451 RESID 406 (G): CA 45.363 45.363 43.795 1.568 RESID 406 (G): H 7.908 7.908 8.211 -0.303 RESID 407 (A): N 120.775 120.775 123.526 -2.751 RESID 407 (A): HA 3.971 3.971 4.170 -0.199 RESID 407 (A): C 177.879 177.879 179.045 -1.166 RESID 407 (A): CA 56.076 56.076 54.904 1.172 RESID 407 (A): CB 19.120 19.120 19.019 0.101 RESID 407 (A): H 7.574 7.574 7.363 0.211 RESID 408 (K): N 117.628 117.628 117.379 0.249 RESID 408 (K): HA 3.352 3.352 3.967 -0.615 RESID 408 (K): C 178.064 178.064 178.401 -0.337 RESID 408 (K): CA 61.404 61.404 60.000 1.404 RESID 408 (K): CB 31.311 31.311 32.042 -0.731 RESID 408 (K): H 8.755 8.755 8.556 0.199 RESID 409 (E): N 116.005 116.005 119.829 -3.824 RESID 409 (E): HA 3.994 3.994 4.114 -0.120 RESID 409 (E): C 179.508 179.508 178.646 0.862 RESID 409 (E): CA 59.300 59.300 59.119 0.181 RESID 409 (E): CB 28.978 28.978 28.432 0.546 RESID 409 (E): H 7.708 7.708 7.633 0.075 RESID 410 (V): N 120.216 120.216 120.453 -0.237 RESID 410 (V): HA 3.786 3.786 3.775 0.011 RESID 410 (V): C 179.087 179.087 177.882 1.205 RESID 410 (V): CA 66.066 66.066 66.232 -0.166 RESID 410 (V): CB 32.060 32.060 31.724 0.336 RESID 410 (V): H 7.494 7.494 7.392 0.102 RESID 411 (L): N 121.293 121.293 121.174 0.119 RESID 411 (L): HA 3.871 3.871 3.974 -0.103 RESID 411 (L): C 178.844 178.844 179.391 -0.547 RESID 411 (L): CA 58.100 58.100 57.894 0.206 RESID 411 (L): CB 42.047 42.047 40.576 1.471 RESID 411 (L): H 8.371 8.371 8.141 0.230 RESID 412 (K): N 119.536 119.536 118.229 1.307 RESID 412 (K): HA 4.206 4.206 4.223 -0.017 RESID 412 (K): C 179.347 179.347 179.117 0.230 RESID 412 (K): CA 60.924 60.924 59.712 1.212 RESID 412 (K): CB 32.216 32.216 32.160 0.056 RESID 412 (K): H 8.818 8.818 8.609 0.209 RESID 413 (E): N 120.780 120.780 120.097 0.683 RESID 413 (E): HA 4.127 4.127 4.186 -0.059 RESID 413 (E): C 179.469 179.469 178.955 0.514 RESID 413 (E): CA 59.720 59.720 58.848 0.872 RESID 413 (E): CB 29.021 29.021 29.522 -0.501 RESID 413 (E): H 7.882 7.882 7.632 0.250 RESID 414 (S): N 116.823 116.823 116.368 0.455 RESID 414 (S): HA 3.765 3.765 4.139 -0.374 RESID 414 (S): C 176.091 176.091 176.611 -0.520 RESID 414 (S): CA 63.550 63.550 62.031 1.519 RESID 414 (S): CB 63.718 63.718 62.923 0.795 RESID 414 (S): H 8.296 8.296 8.371 -0.075 RESID 415 (A): N 123.230 123.230 125.764 -2.534 RESID 415 (A): HA 3.831 3.831 3.893 -0.062 RESID 415 (A): C 177.963 177.963 179.173 -1.210 RESID 415 (A): CA 55.415 55.415 55.353 0.062 RESID 415 (A): CB 19.432 19.432 18.255 1.177 RESID 415 (A): H 8.805 8.805 8.463 0.342 RESID 416 (K): N 117.753 117.753 118.463 -0.710 RESID 416 (K): HA 3.972 3.972 4.067 -0.095 RESID 416 (K): C 178.198 178.198 179.048 -0.850 RESID 416 (K): CA 59.817 59.817 58.954 0.863 RESID 416 (K): CB 32.247 32.247 31.957 0.290 RESID 416 (K): H 8.085 8.085 7.923 0.162 RESID 417 (T): N 114.597 114.597 116.719 -2.122 RESID 417 (T): HA 4.075 4.075 4.055 0.020 RESID 417 (T): C 177.541 177.541 176.623 0.918 RESID 417 (T): CA 66.473 66.473 66.761 -0.288 RESID 417 (T): CB 69.070 69.070 68.435 0.635 RESID 417 (T): H 7.923 7.923 7.910 0.013 RESID 418 (I): N 124.160 124.160 122.303 1.857 RESID 418 (I): HA 3.662 3.662 3.634 0.028 RESID 418 (I): C 178.114 178.114 177.658 0.456 RESID 418 (I): CA 65.626 65.626 65.832 -0.206 RESID 418 (I): CB 38.297 38.297 37.567 0.730 RESID 418 (I): H 7.984 7.984 8.478 -0.494 RESID 419 (V): N 121.566 121.566 120.335 1.231 RESID 419 (V): HA 4.156 4.156 4.032 0.124 RESID 419 (V): C 181.424 181.424 178.676 2.748 RESID 419 (V): CA 65.808 65.808 65.449 0.359 RESID 419 (V): CB 31.892 31.892 31.244 0.648 RESID 419 (V): H 8.551 8.551 8.181 0.370 RESID 420 (D): N 123.788 123.788 119.451 4.337 RESID 420 (D): HA 4.477 4.477 4.442 0.035 RESID 420 (D): C 178.220 178.220 178.291 -0.071 RESID 420 (D): CA 57.548 57.548 56.721 0.827 RESID 420 (D): CB 39.850 39.850 41.031 -1.181 RESID 420 (D): H 9.354 9.354 8.140 1.214 RESID 421 (S): N 111.960 111.960 112.775 -0.815 RESID 421 (S): HA 4.526 4.526 4.487 0.039 RESID 421 (S): C 175.345 175.345 174.880 0.465 RESID 421 (S): CA 59.433 59.433 57.968 1.465 RESID 421 (S): CB 64.264 64.264 63.845 0.419 RESID 421 (S): H 7.862 7.862 7.797 0.065 RESID 422 (G): N 110.240 110.240 109.470 0.770 RESID 422 (G): C 175.158 175.158 175.417 -0.259 RESID 422 (G): CA 45.606 45.606 46.125 -0.519 RESID 422 (G): H 8.063 8.063 7.573 0.490 RESID 423 (K): N 120.213 120.213 119.378 0.835 RESID 423 (K): HA 4.083 4.083 4.207 -0.124 RESID 423 (K): C 176.681 176.681 176.576 0.105 RESID 423 (K): CA 59.417 59.417 58.295 1.122 RESID 423 (K): CB 33.453 33.453 33.342 0.111 RESID 423 (K): H 7.992 7.992 8.320 -0.328 RESID 424 (L): N 114.357 114.357 118.610 -4.253 RESID 424 (L): HA 4.848 4.848 4.790 0.058 RESID 424 (L): C 174.161 174.161 173.986 0.175 RESID 424 (L): CA 52.225 52.225 51.724 0.501 RESID 424 (L): CB 46.075 46.075 44.015 2.060 RESID 424 (L): H 6.865 6.865 7.298 -0.433 RESID 425 (P): HA 4.650 4.650 4.757 -0.107 RESID 425 (P): C 177.559 177.559 177.923 -0.364 RESID 425 (P): CA 61.643 61.643 62.540 -0.897 RESID 425 (P): CB 32.422 32.422 32.326 0.096 RESID 426 (S): N 117.043 117.043 119.553 -2.510 RESID 426 (S): HA 3.824 3.824 4.091 -0.267 RESID 426 (S): C 177.202 177.202 176.638 0.564 RESID 426 (S): CA 61.708 61.708 61.638 0.070 RESID 426 (S): CB 62.706 62.706 62.315 0.391 RESID 426 (S): H 8.999 8.999 8.689 0.310 RESID 427 (S): N 114.761 114.761 118.230 -3.469 RESID 427 (S): HA 4.112 4.112 4.351 -0.239 RESID 427 (S): C 176.526 176.526 175.814 0.712 RESID 427 (S): CA 60.650 60.650 60.575 0.076 RESID 427 (S): CB 62.213 62.213 62.950 -0.737 RESID 427 (S): H 8.115 8.115 8.353 -0.238 RESID 428 (L): N 120.408 120.408 119.899 0.509 RESID 428 (L): HA 4.435 4.435 4.431 0.004 RESID 428 (L): C 176.698 176.698 175.967 0.731 RESID 428 (L): CA 55.847 55.847 55.620 0.227 RESID 428 (L): CB 42.586 42.586 42.106 0.480 RESID 428 (L): H 7.320 7.320 7.894 -0.574 RESID 429 (L): N 117.860 117.860 117.237 0.623 RESID 429 (L): HA 4.995 4.995 5.180 -0.185 RESID 429 (L): C 178.320 178.320 177.826 0.494 RESID 429 (L): CA 52.672 52.672 52.945 -0.273 RESID 429 (L): CB 43.039 43.039 41.525 1.514 RESID 429 (L): H 7.325 7.325 8.000 -0.675 RESID 430 (S): N 112.664 112.664 116.787 -4.123 RESID 430 (S): HA 4.259 4.259 4.563 -0.304 RESID 430 (S): C 175.288 175.288 175.665 -0.377 RESID 430 (S): CA 61.247 61.247 61.146 0.101 RESID 430 (S): CB 64.058 64.058 62.747 1.311 RESID 430 (S): H 6.990 6.990 8.203 -1.213 RESID 431 (Y): N 125.624 125.624 121.362 4.262 RESID 431 (Y): HA 4.060 4.060 4.150 -0.090 RESID 431 (Y): C 176.064 176.064 175.302 0.762 RESID 431 (Y): CA 61.449 61.449 60.836 0.613 RESID 431 (Y): CB 38.282 38.282 38.870 -0.588 RESID 431 (Y): H 10.433 10.433 7.836 2.597 RESID 432 (F): N 113.203 113.203 112.859 0.344 RESID 432 (F): HA 4.314 4.314 4.594 -0.280 RESID 432 (F): C 173.901 173.901 174.776 -0.875 RESID 432 (F): CA 59.810 59.810 58.929 0.881 RESID 432 (F): CB 43.249 43.249 41.011 2.238 RESID 432 (F): H 7.955 7.955 8.028 -0.073 N HA C CA CB H RESID 348 (K): 2.103 -0.072 0.077 0.077 0.557 0.284 RESID 349 (A): 0.800 -0.124 0.255 0.351 0.172 -0.031 RESID 350 (A): -0.081 0.106 -0.543 0.104 0.260 -0.371 RESID 351 (K): 0.354 0.240 -0.042 0.174 0.115 -0.092 RESID 352 (K): -0.299 -0.097 0.640 1.361 0.472 0.375 RESID 353 (K): 0.635 0.033 0.357 0.209 0.030 0.362 RESID 354 (N): 1.557 0.044 -0.374 0.351 -0.163 0.101 RESID 355 (K): -0.610 -0.076 -0.485 1.532 0.743 0.318 RESID 356 (R): -0.995 -0.141 -0.238 0.364 0.201 0.281 RESID 357 (A): -1.498 0.086 1.649 0.150 -0.486 0.397 RESID 358 (I): -0.575 -0.039 1.542 0.940 0.774 -0.412 RESID 359 (R): 0.113 -0.022 0.188 0.417 0.800 1.193 RESID 360 (N): -1.507 0.114 -0.922 -1.129 0.776 0.468 RESID 361 (S): -0.847 -0.125 0.177 0.161 0.897 -0.057 RESID 362 (A): 0.821 -0.060 0.689 0.551 0.027 -0.722 RESID 363 (K): 5.758 -0.912 1.439 0.700 -0.866 1.080 RESID 364 (E): 0.114 -0.161 -1.339 0.228 -0.835 -0.193 RESID 365 (A): 1.467 0.260 2.141 -0.493 -0.850 -0.868 RESID 366 (D): 5.183 0.134 0.172 0.820 -0.855 1.052 RESID 367 (Y): -8.797 -1.642 -2.561 1.827 -4.223 -0.438 RESID 368 (F): -5.414 0.473 0.876 -2.165 -0.239 -0.297 RESID 369 (G): 1.153 ----- -0.684 0.587 ----- -0.879 RESID 370 (D): 1.729 0.345 -0.474 0.238 0.308 0.135 RESID 371 (A): -1.084 -0.271 0.210 1.358 -0.350 0.136 RESID 372 (D): 1.105 -0.169 0.536 0.401 -1.311 0.395 RESID 373 (K): 1.236 0.180 -0.833 -0.446 -0.580 0.206 RESID 374 (A): -0.574 -1.082 -1.485 0.500 -0.363 -0.370 RESID 375 (T): -4.087 0.067 1.084 -1.304 0.221 -0.194 RESID 376 (T): 0.992 0.085 -0.891 -0.386 1.001 0.014 RESID 377 (I): -0.519 -0.195 0.382 1.245 0.726 -0.070 RESID 378 (D): -2.015 0.384 1.120 -0.241 -0.729 0.337 RESID 379 (E): 2.242 0.010 0.718 0.420 -0.166 0.343 RESID 380 (Q): 1.461 0.020 -0.532 1.235 0.702 0.002 RESID 381 (V): 2.211 -0.175 -0.122 1.541 0.773 0.820 RESID 382 (G): -1.392 ----- -1.543 0.377 ----- 0.195 RESID 383 (L): -1.907 0.165 1.145 0.447 0.324 -0.326 RESID 384 (I): 0.784 -0.173 0.300 0.473 0.486 0.405 RESID 385 (V): 0.963 -0.120 1.253 1.341 -0.186 0.414 RESID 386 (D): -0.456 0.053 -1.037 -0.013 -1.173 0.033 RESID 387 (S): -0.556 0.264 -1.541 -0.277 1.113 -0.077 RESID 388 (L): 0.623 0.243 2.096 -0.113 -0.407 -0.327 RESID 389 (N): 4.675 0.101 -1.162 0.033 -1.818 1.529 RESID 390 (D): -1.030 0.050 0.722 0.991 -0.363 -0.415 RESID 391 (E): -0.579 -0.032 0.633 1.183 -0.430 0.506 RESID 392 (E): 1.772 0.079 1.306 -0.700 1.544 -0.396 RESID 393 (L): 3.022 -0.152 -1.412 0.744 0.725 0.267 RESID 394 (V): -0.350 -0.204 -0.120 0.798 1.206 -0.353 RESID 395 (S): -3.064 0.018 0.848 -0.502 0.082 0.057 RESID 396 (T): 2.788 -0.161 -1.177 2.164 -0.190 0.261 RESID 397 (A): -1.193 -0.041 1.136 0.920 -0.484 -0.032 RESID 398 (D): 1.014 0.049 0.772 0.254 -0.919 0.234 RESID 399 (K): 2.281 -0.015 1.174 1.527 2.003 0.523 RESID 400 (I): 0.975 -0.304 -0.290 0.191 0.591 0.048 RESID 401 (K): 0.937 -0.061 -0.110 0.172 0.692 0.599 RESID 402 (A): -2.194 -0.053 -0.419 -0.139 -0.375 0.096 RESID 403 (N): -3.071 -0.104 0.491 0.061 -1.634 -0.747 RESID 404 (A): 5.532 -0.151 2.137 1.349 -0.815 0.766 RESID 405 (A): -2.203 0.113 1.144 0.725 -0.466 0.040 RESID 406 (G): 1.602 ----- 0.451 1.568 ----- -0.303 RESID 407 (A): -2.751 -0.199 -1.166 1.172 0.101 0.211 RESID 408 (K): 0.249 -0.615 -0.337 1.404 -0.731 0.199 RESID 409 (E): -3.824 -0.120 0.862 0.181 0.546 0.075 RESID 410 (V): -0.237 0.011 1.205 -0.166 0.336 0.102 RESID 411 (L): 0.119 -0.103 -0.547 0.206 1.471 0.230 RESID 412 (K): 1.307 -0.017 0.230 1.212 0.056 0.209 RESID 413 (E): 0.683 -0.059 0.514 0.872 -0.501 0.250 RESID 414 (S): 0.455 -0.374 -0.520 1.519 0.795 -0.075 RESID 415 (A): -2.534 -0.062 -1.210 0.062 1.177 0.342 RESID 416 (K): -0.710 -0.095 -0.850 0.863 0.290 0.162 RESID 417 (T): -2.122 0.020 0.918 -0.288 0.635 0.013 RESID 418 (I): 1.857 0.028 0.456 -0.206 0.730 -0.494 RESID 419 (V): 1.231 0.124 2.748 0.359 0.648 0.370 RESID 420 (D): 4.337 0.035 -0.071 0.827 -1.181 1.214 RESID 421 (S): -0.815 0.039 0.465 1.465 0.419 0.065 RESID 422 (G): 0.770 ----- -0.259 -0.519 ----- 0.490 RESID 423 (K): 0.835 -0.124 0.105 1.122 0.111 -0.328 RESID 424 (L): -4.253 0.058 0.175 0.501 2.060 -0.433 RESID 425 (P): ----- -0.107 -0.364 -0.897 0.096 ----- RESID 426 (S): -2.510 -0.267 0.564 0.070 0.391 0.310 RESID 427 (S): -3.469 -0.239 0.712 0.076 -0.737 -0.238 RESID 428 (L): 0.509 0.004 0.731 0.227 0.480 -0.574 RESID 429 (L): 0.623 -0.185 0.494 -0.273 1.514 -0.675 RESID 430 (S): -4.123 -0.304 -0.377 0.101 1.311 -1.213 RESID 431 (Y): 4.262 -0.090 0.762 0.613 -0.588 2.597 RESID 432 (F): 0.344 -0.280 -0.875 0.881 2.238 -0.073 DATA CS_STAT_INFO N RMS: 2.411 ppm Count: 85 Average Difference: -0.053 +/- 2.424 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 82 Average Difference: 0.083 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 86 Average Difference: -0.178 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 0.854 ppm Count: 86 Average Difference: -0.431 +/- 0.741 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 82 Average Difference: -0.096 +/- 0.957 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 85 Average Difference: -0.107 +/- 0.549 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 118.357 -1.616 RESID 347 (S): HA 4.355 4.355 4.110 0.245 RESID 347 (S): C 176.272 176.272 176.508 -0.236 RESID 347 (S): CA 59.651 59.651 61.435 -1.784 RESID 347 (S): CB 63.231 63.231 63.336 -0.105 RESID 347 (S): H 8.311 8.311 8.646 -0.335 RESID 348 (K): N 124.398 124.398 120.145 4.253 RESID 348 (K): HA 4.142 4.142 4.208 -0.066 RESID 348 (K): C 178.743 178.743 178.977 -0.234 RESID 348 (K): CA 59.304 59.304 58.352 0.952 RESID 348 (K): CB 32.301 32.301 31.526 0.775 RESID 348 (K): H 8.611 8.611 8.445 0.166 RESID 349 (A): N 122.494 122.494 122.314 0.180 RESID 349 (A): HA 4.137 4.137 4.217 -0.080 RESID 349 (A): C 179.869 179.869 179.600 0.269 RESID 349 (A): CA 54.811 54.811 54.723 0.088 RESID 349 (A): CB 18.284 18.284 18.017 0.267 RESID 349 (A): H 8.245 8.245 8.244 0.001 RESID 350 (A): N 121.576 121.576 120.771 0.805 RESID 350 (A): HA 4.136 4.136 3.943 0.193 RESID 350 (A): C 178.743 178.743 179.347 -0.604 RESID 350 (A): CA 54.632 54.632 54.986 -0.354 RESID 350 (A): CB 18.299 18.299 18.233 0.066 RESID 350 (A): H 8.014 8.014 8.355 -0.341 RESID 351 (K): N 119.618 119.618 119.162 0.456 RESID 351 (K): HA 4.196 4.196 4.059 0.137 RESID 351 (K): C 178.485 178.485 178.908 -0.423 RESID 351 (K): CA 60.014 60.014 59.623 0.391 RESID 351 (K): CB 32.511 32.511 32.276 0.235 RESID 351 (K): H 7.831 7.831 7.613 0.218 RESID 352 (K): N 118.080 118.080 119.088 -1.008 RESID 352 (K): HA 3.958 3.958 3.993 -0.035 RESID 352 (K): C 179.564 179.564 178.674 0.890 RESID 352 (K): CA 60.092 60.092 59.468 0.624 RESID 352 (K): CB 32.550 32.550 32.446 0.104 RESID 352 (K): H 7.905 7.905 7.792 0.113 RESID 353 (K): N 119.878 119.878 119.038 0.840 RESID 353 (K): HA 4.023 4.023 3.961 0.062 RESID 353 (K): C 179.270 179.270 179.082 0.188 RESID 353 (K): CA 59.806 59.806 59.679 0.127 RESID 353 (K): CB 32.324 32.324 32.333 -0.009 RESID 353 (K): H 7.934 7.934 8.104 -0.170 RESID 354 (N): N 119.780 119.780 117.635 2.145 RESID 354 (N): HA 4.557 4.557 4.496 0.061 RESID 354 (N): C 177.395 177.395 177.707 -0.312 RESID 354 (N): CA 56.167 56.167 55.753 0.414 RESID 354 (N): CB 37.928 37.928 38.147 -0.219 RESID 354 (N): H 8.524 8.524 8.373 0.151 RESID 355 (K): N 118.850 118.850 119.923 -1.073 RESID 355 (K): HA 3.820 3.820 3.946 -0.126 RESID 355 (K): C 178.266 178.266 178.926 -0.660 RESID 355 (K): CA 61.698 61.698 59.914 1.784 RESID 355 (K): CB 33.000 33.000 32.155 0.845 RESID 355 (K): H 8.599 8.599 7.928 0.671 RESID 356 (R): N 118.226 118.226 119.791 -1.565 RESID 356 (R): HA 3.940 3.940 4.109 -0.169 RESID 356 (R): C 177.676 177.676 178.133 -0.457 RESID 356 (R): CA 59.316 59.316 59.032 0.284 RESID 356 (R): CB 30.266 30.266 30.282 -0.015 RESID 356 (R): H 7.809 7.809 7.747 0.062 RESID 357 (A): N 120.780 120.780 122.552 -1.772 RESID 357 (A): HA 4.104 4.104 4.012 0.092 RESID 357 (A): C 181.157 181.157 179.685 1.472 RESID 357 (A): CA 55.118 55.118 55.104 0.014 RESID 357 (A): CB 18.064 18.064 18.447 -0.383 RESID 357 (A): H 8.155 8.155 8.103 0.052 RESID 358 (I): N 116.468 116.468 117.576 -1.108 RESID 358 (I): HA 3.590 3.590 3.807 -0.217 RESID 358 (I): C 179.458 179.458 178.774 0.684 RESID 358 (I): CA 65.775 65.775 63.170 2.605 RESID 358 (I): CB 38.592 38.592 36.633 1.958 RESID 358 (I): H 7.929 7.929 8.148 -0.219 RESID 359 (R): N 119.937 119.937 120.182 -0.245 RESID 359 (R): HA 3.998 3.998 3.951 0.047 RESID 359 (R): C 179.124 179.124 178.938 0.186 RESID 359 (R): CA 60.029 60.029 59.998 0.030 RESID 359 (R): CB 30.576 30.576 29.851 0.725 RESID 359 (R): H 8.672 8.672 7.615 1.057 RESID 360 (N): N 116.359 116.359 117.496 -1.137 RESID 360 (N): HA 4.575 4.575 4.505 0.070 RESID 360 (N): C 175.723 175.723 176.524 -0.801 RESID 360 (N): CA 54.215 54.215 56.018 -1.803 RESID 360 (N): CB 38.575 38.575 38.354 0.221 RESID 360 (N): H 8.454 8.454 8.318 0.136 RESID 361 (S): N 115.734 115.734 117.134 -1.400 RESID 361 (S): HA 3.995 3.995 4.088 -0.093 RESID 361 (S): C 176.129 176.129 175.518 0.611 RESID 361 (S): CA 62.349 62.349 62.025 0.324 RESID 361 (S): CB 63.664 63.664 62.835 0.829 RESID 361 (S): H 7.617 7.617 7.690 -0.073 RESID 362 (A): N 124.421 124.421 122.012 2.409 RESID 362 (A): HA 3.770 3.770 3.745 0.025 RESID 362 (A): C 178.482 178.482 177.063 1.419 RESID 362 (A): CA 54.821 54.821 53.752 1.069 RESID 362 (A): CB 18.347 18.347 18.184 0.163 RESID 362 (A): H 6.868 6.868 7.453 -0.585 RESID 363 (K): N 122.319 122.319 117.417 4.902 RESID 363 (K): HA 2.913 2.913 4.060 -1.147 RESID 363 (K): C 180.669 180.669 179.197 1.472 RESID 363 (K): CA 59.567 59.567 58.796 0.771 RESID 363 (K): CB 31.563 31.563 32.667 -1.104 RESID 363 (K): H 8.317 8.317 7.438 0.879 RESID 364 (E): N 118.666 118.666 118.864 -0.198 RESID 364 (E): HA 4.015 4.015 4.156 -0.141 RESID 364 (E): C 176.609 176.609 178.253 -1.644 RESID 364 (E): CA 58.674 58.674 58.419 0.255 RESID 364 (E): CB 29.058 29.058 29.815 -0.757 RESID 364 (E): H 7.935 7.935 7.786 0.149 RESID 365 (A): N 121.145 121.145 119.381 1.764 RESID 365 (A): HA 4.663 4.663 4.449 0.214 RESID 365 (A): C 177.688 177.688 175.819 1.869 RESID 365 (A): CA 50.931 50.931 51.105 -0.174 RESID 365 (A): CB 18.566 18.566 19.584 -1.018 RESID 365 (A): H 7.049 7.049 7.784 -0.735 RESID 366 (D): N 121.103 121.103 116.192 4.911 RESID 366 (D): HA 4.338 4.338 4.179 0.159 RESID 366 (D): C 175.644 175.644 174.944 0.700 RESID 366 (D): CA 55.898 55.898 54.402 1.496 RESID 366 (D): CB 39.353 39.353 40.940 -1.587 RESID 366 (D): H 8.099 8.099 7.091 1.008 RESID 367 (Y): N 110.700 110.700 120.212 -9.512 RESID 367 (Y): HA 2.485 2.485 4.033 -1.548 RESID 367 (Y): C 174.307 174.307 176.213 -1.906 RESID 367 (Y): CA 61.064 61.064 58.545 2.519 RESID 367 (Y): CB 34.242 34.242 38.150 -3.908 RESID 367 (Y): H 8.364 8.364 8.821 -0.457 RESID 368 (F): N 111.305 111.305 115.673 -4.368 RESID 368 (F): HA 4.666 4.666 4.207 0.459 RESID 368 (F): C 177.162 177.162 175.967 1.195 RESID 368 (F): CA 56.561 56.561 59.224 -2.663 RESID 368 (F): CB 36.514 36.514 35.831 0.683 RESID 368 (F): H 7.666 7.666 8.103 -0.437 RESID 369 (G): N 106.300 106.300 105.269 1.031 RESID 369 (G): C 174.446 174.446 174.797 -0.351 RESID 369 (G): CA 45.780 45.780 45.127 0.653 RESID 369 (G): H 7.671 7.671 8.189 -0.518 RESID 370 (D): N 122.876 122.876 120.812 2.064 RESID 370 (D): HA 5.323 5.323 4.897 0.426 RESID 370 (D): C 176.360 176.360 176.465 -0.105 RESID 370 (D): CA 53.322 53.322 54.084 -0.762 RESID 370 (D): CB 41.391 41.391 41.566 -0.175 RESID 370 (D): H 8.331 8.331 8.268 0.063 RESID 371 (A): N 121.771 121.771 123.379 -1.608 RESID 371 (A): HA 3.600 3.600 3.838 -0.238 RESID 371 (A): C 179.111 179.111 179.022 0.089 RESID 371 (A): CA 56.038 56.038 54.901 1.137 RESID 371 (A): CB 17.942 17.942 18.481 -0.539 RESID 371 (A): H 8.282 8.282 8.266 0.016 RESID 372 (D): N 116.273 116.273 116.438 -0.165 RESID 372 (D): HA 4.359 4.359 4.401 -0.042 RESID 372 (D): C 177.019 177.019 176.876 0.143 RESID 372 (D): CA 55.832 55.832 55.871 -0.039 RESID 372 (D): CB 39.190 39.190 40.558 -1.368 RESID 372 (D): H 9.068 9.068 8.764 0.304 RESID 373 (K): N 120.180 120.180 115.847 4.333 RESID 373 (K): HA 4.723 4.723 4.633 0.090 RESID 373 (K): C 175.542 175.542 176.304 -0.762 RESID 373 (K): CA 54.787 54.787 55.208 -0.421 RESID 373 (K): CB 32.179 32.179 31.742 0.437 RESID 373 (K): H 8.050 8.050 7.804 0.246 RESID 374 (A): N 122.498 122.498 123.250 -0.752 RESID 374 (A): HA 3.068 3.068 4.163 -1.095 RESID 374 (A): C 177.781 177.781 179.120 -1.339 RESID 374 (A): CA 56.962 56.962 55.851 1.111 RESID 374 (A): CB 17.855 17.855 17.875 -0.021 RESID 374 (A): H 7.045 7.045 7.582 -0.537 RESID 375 (T): N 108.573 108.573 112.653 -4.080 RESID 375 (T): HA 4.044 4.044 4.034 0.010 RESID 375 (T): C 177.647 177.647 176.531 1.116 RESID 375 (T): CA 66.201 66.201 67.606 -1.405 RESID 375 (T): CB 68.334 68.334 68.053 0.281 RESID 375 (T): H 8.285 8.285 8.402 -0.117 RESID 376 (T): N 120.018 120.018 119.792 0.226 RESID 376 (T): HA 4.147 4.147 4.034 0.113 RESID 376 (T): C 175.499 175.499 176.543 -1.044 RESID 376 (T): CA 66.145 66.145 66.784 -0.639 RESID 376 (T): CB 69.382 69.382 68.374 1.008 RESID 376 (T): H 7.359 7.359 7.424 -0.065 RESID 377 (I): N 122.319 122.319 122.937 -0.618 RESID 377 (I): HA 3.168 3.168 3.932 -0.764 RESID 377 (I): C 177.879 177.879 178.190 -0.311 RESID 377 (I): CA 67.070 67.070 65.760 1.310 RESID 377 (I): CB 38.257 38.257 37.691 0.565 RESID 377 (I): H 8.346 8.346 8.679 -0.333 RESID 378 (D): N 117.696 117.696 120.007 -2.311 RESID 378 (D): HA 4.739 4.739 4.312 0.427 RESID 378 (D): C 180.094 180.094 178.763 1.331 RESID 378 (D): CA 58.044 58.044 57.974 0.070 RESID 378 (D): CB 39.648 39.648 40.903 -1.255 RESID 378 (D): H 8.991 8.991 8.387 0.604 RESID 379 (E): N 121.956 121.956 119.635 2.321 RESID 379 (E): HA 4.174 4.174 4.090 0.083 RESID 379 (E): C 179.679 179.679 179.312 0.367 RESID 379 (E): CA 59.572 59.572 59.125 0.447 RESID 379 (E): CB 29.324 29.324 29.405 -0.081 RESID 379 (E): H 7.946 7.946 7.985 -0.039 RESID 380 (Q): N 120.733 120.733 119.625 1.108 RESID 380 (Q): HA 4.171 4.171 4.114 0.057 RESID 380 (Q): C 178.288 178.288 178.724 -0.436 RESID 380 (Q): CA 59.994 59.994 59.042 0.952 RESID 380 (Q): CB 29.566 29.566 29.141 0.425 RESID 380 (Q): H 8.357 8.357 8.473 -0.116 RESID 381 (V): N 120.353 120.353 119.534 0.819 RESID 381 (V): HA 3.536 3.536 3.515 0.021 RESID 381 (V): C 178.220 178.220 178.214 0.006 RESID 381 (V): CA 67.557 67.557 66.613 0.944 RESID 381 (V): CB 31.349 31.349 30.765 0.584 RESID 381 (V): H 9.484 9.484 8.484 1.000 RESID 382 (G): N 106.926 106.926 107.563 -0.637 RESID 382 (G): C 174.843 174.843 176.497 -1.654 RESID 382 (G): CA 47.694 47.694 47.218 0.476 RESID 382 (G): H 8.169 8.169 8.041 0.128 RESID 383 (L): N 120.610 120.610 122.611 -2.001 RESID 383 (L): HA 4.151 4.151 3.979 0.172 RESID 383 (L): C 180.087 180.087 178.835 1.252 RESID 383 (L): CA 57.974 57.974 57.489 0.485 RESID 383 (L): CB 42.125 42.125 41.801 0.324 RESID 383 (L): H 7.568 7.568 7.715 -0.147 RESID 384 (I): N 120.213 120.213 119.385 0.828 RESID 384 (I): HA 3.416 3.416 3.572 -0.156 RESID 384 (I): C 178.310 178.310 178.098 0.212 RESID 384 (I): CA 66.069 66.069 65.555 0.514 RESID 384 (I): CB 38.233 38.233 37.751 0.482 RESID 384 (I): H 8.057 8.057 7.877 0.180 RESID 385 (V): N 115.546 115.546 113.906 1.640 RESID 385 (V): HA 3.560 3.560 3.688 -0.128 RESID 385 (V): C 177.921 177.921 176.852 1.069 RESID 385 (V): CA 66.702 66.702 65.086 1.616 RESID 385 (V): CB 31.565 31.565 31.724 -0.159 RESID 385 (V): H 8.672 8.672 8.215 0.457 RESID 386 (D): N 117.831 117.831 118.345 -0.514 RESID 386 (D): HA 4.571 4.571 4.535 0.036 RESID 386 (D): C 177.238 177.238 177.629 -0.391 RESID 386 (D): CA 56.184 56.184 56.023 0.161 RESID 386 (D): CB 40.632 40.632 41.462 -0.831 RESID 386 (D): H 7.988 7.988 7.667 0.321 RESID 387 (S): N 114.761 114.761 114.495 0.266 RESID 387 (S): HA 4.577 4.577 4.410 0.167 RESID 387 (S): C 173.645 173.645 175.018 -1.373 RESID 387 (S): CA 59.694 59.694 59.618 0.076 RESID 387 (S): CB 64.588 64.588 63.703 0.885 RESID 387 (S): H 7.755 7.755 7.856 -0.101 RESID 388 (L): N 121.610 121.610 121.046 0.564 RESID 388 (L): HA 4.506 4.506 4.328 0.178 RESID 388 (L): C 177.071 177.071 175.162 1.909 RESID 388 (L): CA 54.490 54.490 54.504 -0.014 RESID 388 (L): CB 42.414 42.414 42.916 -0.502 RESID 388 (L): H 7.083 7.083 7.413 -0.331 RESID 389 (N): N 122.154 122.154 115.367 6.787 RESID 389 (N): HA 4.748 4.748 4.817 -0.069 RESID 389 (N): C 175.144 175.144 175.409 -0.265 RESID 389 (N): CA 51.898 51.898 51.650 0.248 RESID 389 (N): CB 37.762 37.762 40.304 -2.542 RESID 389 (N): H 9.587 9.587 8.076 1.511 RESID 390 (D): N 116.882 116.882 120.140 -3.258 RESID 390 (D): HA 4.288 4.288 4.259 0.029 RESID 390 (D): C 178.601 178.601 178.003 0.598 RESID 390 (D): CA 58.992 58.992 58.395 0.597 RESID 390 (D): CB 40.168 40.168 40.626 -0.458 RESID 390 (D): H 8.504 8.504 8.869 -0.365 RESID 391 (E): N 119.807 119.807 118.798 1.009 RESID 391 (E): HA 4.048 4.048 4.142 -0.094 RESID 391 (E): C 179.549 179.549 178.956 0.593 RESID 391 (E): CA 59.943 59.943 59.010 0.933 RESID 391 (E): CB 29.119 29.119 29.462 -0.343 RESID 391 (E): H 8.318 8.318 8.657 -0.339 RESID 392 (E): N 121.747 121.747 119.865 1.882 RESID 392 (E): HA 4.151 4.151 4.159 -0.008 RESID 392 (E): C 180.544 180.544 179.022 1.522 RESID 392 (E): CA 58.307 58.307 58.367 -0.060 RESID 392 (E): CB 30.933 30.933 29.108 1.825 RESID 392 (E): H 8.709 8.709 7.813 0.896 RESID 393 (L): N 123.523 123.523 120.598 2.925 RESID 393 (L): HA 3.923 3.923 4.085 -0.162 RESID 393 (L): C 178.151 178.151 179.502 -1.351 RESID 393 (L): CA 58.642 58.642 57.935 0.707 RESID 393 (L): CB 42.304 42.304 41.558 0.746 RESID 393 (L): H 8.930 8.930 7.907 1.023 RESID 394 (V): N 118.071 118.071 118.556 -0.485 RESID 394 (V): HA 3.527 3.527 3.582 -0.055 RESID 394 (V): C 177.701 177.701 178.102 -0.401 RESID 394 (V): CA 66.494 66.494 66.697 -0.203 RESID 394 (V): CB 32.103 32.103 31.246 0.857 RESID 394 (V): H 7.304 7.304 7.654 -0.350 RESID 395 (S): N 112.686 112.686 115.625 -2.939 RESID 395 (S): HA 4.238 4.238 4.169 0.069 RESID 395 (S): C 177.618 177.618 176.803 0.815 RESID 395 (S): CA 61.410 61.410 62.294 -0.884 RESID 395 (S): CB 63.002 63.002 63.095 -0.093 RESID 395 (S): H 7.906 7.906 7.859 0.047 RESID 396 (T): N 118.003 118.003 115.143 2.860 RESID 396 (T): HA 3.767 3.767 3.917 -0.150 RESID 396 (T): C 175.404 175.404 176.593 -1.189 RESID 396 (T): CA 67.763 67.763 65.531 2.232 RESID 396 (T): CB 68.498 68.498 68.680 -0.182 RESID 396 (T): H 8.511 8.511 8.449 0.062 RESID 397 (A): N 123.373 123.373 125.081 -1.708 RESID 397 (A): HA 3.857 3.857 3.906 -0.049 RESID 397 (A): C 180.173 180.173 179.052 1.121 RESID 397 (A): CA 56.079 56.079 55.099 0.980 RESID 397 (A): CB 17.767 17.767 18.275 -0.508 RESID 397 (A): H 8.268 8.268 8.163 0.105 RESID 398 (D): N 118.963 118.963 118.105 0.858 RESID 398 (D): HA 4.382 4.382 4.333 0.049 RESID 398 (D): C 179.471 179.471 178.739 0.732 RESID 398 (D): CA 57.692 57.692 57.372 0.320 RESID 398 (D): CB 40.015 40.015 40.951 -0.936 RESID 398 (D): H 8.585 8.585 8.436 0.149 RESID 399 (K): N 120.591 120.591 118.642 1.949 RESID 399 (K): HA 4.050 4.050 4.117 -0.067 RESID 399 (K): C 180.082 180.082 179.105 0.977 RESID 399 (K): CA 60.001 60.001 58.627 1.374 RESID 399 (K): CB 34.080 34.080 32.152 1.928 RESID 399 (K): H 8.003 8.003 7.776 0.227 RESID 400 (I): N 120.602 120.602 119.880 0.722 RESID 400 (I): HA 3.687 3.687 3.933 -0.246 RESID 400 (I): C 177.770 177.770 178.074 -0.304 RESID 400 (I): CA 64.860 64.860 64.281 0.579 RESID 400 (I): CB 38.253 38.253 37.941 0.312 RESID 400 (I): H 7.877 7.877 7.410 0.467 RESID 401 (K): N 120.036 120.036 119.097 0.939 RESID 401 (K): HA 4.032 4.032 4.105 -0.073 RESID 401 (K): C 178.423 178.423 178.651 -0.228 RESID 401 (K): CA 58.735 58.735 58.404 0.331 RESID 401 (K): CB 32.325 32.325 31.636 0.689 RESID 401 (K): H 8.260 8.260 8.108 0.152 RESID 402 (A): N 118.655 118.655 120.468 -1.813 RESID 402 (A): HA 4.205 4.205 4.213 -0.008 RESID 402 (A): C 177.949 177.949 178.117 -0.168 RESID 402 (A): CA 53.673 53.673 53.793 -0.120 RESID 402 (A): CB 19.018 19.018 19.319 -0.301 RESID 402 (A): H 7.564 7.564 7.635 -0.071 RESID 403 (N): N 113.964 113.964 116.929 -2.965 RESID 403 (N): HA 4.841 4.841 4.806 0.035 RESID 403 (N): C 174.866 174.866 175.144 -0.278 RESID 403 (N): CA 52.485 52.485 52.952 -0.467 RESID 403 (N): CB 37.659 37.659 39.384 -1.725 RESID 403 (N): H 7.397 7.397 7.662 -0.265 RESID 404 (A): N 131.057 131.057 127.846 3.211 RESID 404 (A): HA 4.160 4.160 4.339 -0.179 RESID 404 (A): C 180.575 180.575 178.648 1.927 RESID 404 (A): CA 56.271 56.271 54.520 1.751 RESID 404 (A): CB 18.357 18.357 18.970 -0.613 RESID 404 (A): H 9.143 9.143 8.645 0.498 RESID 405 (A): N 117.862 117.862 119.434 -1.572 RESID 405 (A): HA 4.362 4.362 4.197 0.165 RESID 405 (A): C 179.218 179.218 178.074 1.144 RESID 405 (A): CA 53.931 53.931 53.425 0.506 RESID 405 (A): CB 18.226 18.226 18.928 -0.702 RESID 405 (A): H 8.315 8.315 7.965 0.350 RESID 406 (G): N 106.895 106.895 105.580 1.315 RESID 406 (G): C 175.175 175.175 174.287 0.888 RESID 406 (G): CA 45.363 45.363 43.918 1.445 RESID 406 (G): H 7.908 7.908 7.471 0.437 RESID 407 (A): N 120.775 120.775 124.630 -3.855 RESID 407 (A): HA 3.971 3.971 4.060 -0.089 RESID 407 (A): C 177.879 177.879 178.762 -0.883 RESID 407 (A): CA 56.076 56.076 55.597 0.479 RESID 407 (A): CB 19.120 19.120 19.076 0.044 RESID 407 (A): H 7.574 7.574 7.751 -0.177 RESID 408 (K): N 117.628 117.628 119.107 -1.479 RESID 408 (K): HA 3.352 3.352 3.962 -0.610 RESID 408 (K): C 178.064 178.064 178.558 -0.494 RESID 408 (K): CA 61.404 61.404 59.696 1.708 RESID 408 (K): CB 31.311 31.311 31.689 -0.378 RESID 408 (K): H 8.755 8.755 8.572 0.183 RESID 409 (E): N 116.005 116.005 118.158 -2.153 RESID 409 (E): HA 3.994 3.994 4.108 -0.114 RESID 409 (E): C 179.508 179.508 178.423 1.085 RESID 409 (E): CA 59.300 59.300 59.082 0.218 RESID 409 (E): CB 28.978 28.978 28.282 0.696 RESID 409 (E): H 7.708 7.708 8.356 -0.648 RESID 410 (V): N 120.216 120.216 120.787 -0.571 RESID 410 (V): HA 3.786 3.786 3.802 -0.016 RESID 410 (V): C 179.087 179.087 177.633 1.454 RESID 410 (V): CA 66.066 66.066 65.987 0.078 RESID 410 (V): CB 32.060 32.060 31.768 0.292 RESID 410 (V): H 7.494 7.494 7.228 0.266 RESID 411 (L): N 121.293 121.293 121.135 0.158 RESID 411 (L): HA 3.871 3.871 3.933 -0.062 RESID 411 (L): C 178.844 178.844 179.523 -0.679 RESID 411 (L): CA 58.100 58.100 57.727 0.373 RESID 411 (L): CB 42.047 42.047 40.163 1.884 RESID 411 (L): H 8.371 8.371 8.368 0.003 RESID 412 (K): N 119.536 119.536 118.059 1.477 RESID 412 (K): HA 4.206 4.206 4.270 -0.064 RESID 412 (K): C 179.347 179.347 179.175 0.172 RESID 412 (K): CA 60.924 60.924 59.603 1.321 RESID 412 (K): CB 32.216 32.216 32.240 -0.024 RESID 412 (K): H 8.818 8.818 8.511 0.307 RESID 413 (E): N 120.780 120.780 120.280 0.500 RESID 413 (E): HA 4.127 4.127 4.022 0.105 RESID 413 (E): C 179.469 179.469 178.379 1.090 RESID 413 (E): CA 59.720 59.720 59.490 0.230 RESID 413 (E): CB 29.021 29.021 29.052 -0.031 RESID 413 (E): H 7.882 7.882 7.533 0.349 RESID 414 (S): N 116.823 116.823 115.995 0.828 RESID 414 (S): HA 3.765 3.765 4.104 -0.339 RESID 414 (S): C 176.091 176.091 176.780 -0.689 RESID 414 (S): CA 63.550 63.550 61.442 2.108 RESID 414 (S): CB 63.718 63.718 63.098 0.620 RESID 414 (S): H 8.296 8.296 7.916 0.380 RESID 415 (A): N 123.230 123.230 125.158 -1.928 RESID 415 (A): HA 3.831 3.831 3.894 -0.063 RESID 415 (A): C 177.963 177.963 179.247 -1.284 RESID 415 (A): CA 55.415 55.415 55.249 0.166 RESID 415 (A): CB 19.432 19.432 18.360 1.072 RESID 415 (A): H 8.805 8.805 8.506 0.299 RESID 416 (K): N 117.753 117.753 117.048 0.705 RESID 416 (K): HA 3.972 3.972 4.140 -0.168 RESID 416 (K): C 178.198 178.198 178.972 -0.774 RESID 416 (K): CA 59.817 59.817 58.890 0.927 RESID 416 (K): CB 32.247 32.247 32.096 0.151 RESID 416 (K): H 8.085 8.085 8.042 0.043 RESID 417 (T): N 114.597 114.597 116.491 -1.894 RESID 417 (T): HA 4.075 4.075 4.168 -0.093 RESID 417 (T): C 177.541 177.541 175.993 1.548 RESID 417 (T): CA 66.473 66.473 66.051 0.422 RESID 417 (T): CB 69.070 69.070 68.475 0.594 RESID 417 (T): H 7.923 7.923 7.312 0.611 RESID 418 (I): N 124.160 124.160 122.650 1.510 RESID 418 (I): HA 3.662 3.662 3.756 -0.094 RESID 418 (I): C 178.114 178.114 177.577 0.537 RESID 418 (I): CA 65.626 65.626 66.082 -0.456 RESID 418 (I): CB 38.297 38.297 37.730 0.567 RESID 418 (I): H 7.984 7.984 7.954 0.030 RESID 419 (V): N 121.566 121.566 120.209 1.357 RESID 419 (V): HA 4.156 4.156 4.025 0.131 RESID 419 (V): C 181.424 181.424 178.208 3.216 RESID 419 (V): CA 65.808 65.808 65.214 0.594 RESID 419 (V): CB 31.892 31.892 32.087 -0.195 RESID 419 (V): H 8.551 8.551 7.956 0.595 RESID 420 (D): N 123.788 123.788 120.838 2.950 RESID 420 (D): HA 4.477 4.477 4.486 -0.009 RESID 420 (D): C 178.220 178.220 177.107 1.113 RESID 420 (D): CA 57.548 57.548 56.575 0.973 RESID 420 (D): CB 39.850 39.850 40.893 -1.043 RESID 420 (D): H 9.354 9.354 8.101 1.253 RESID 421 (S): N 111.960 111.960 112.555 -0.595 RESID 421 (S): HA 4.526 4.526 4.638 -0.112 RESID 421 (S): C 175.345 175.345 174.037 1.308 RESID 421 (S): CA 59.433 59.433 57.878 1.555 RESID 421 (S): CB 64.264 64.264 64.303 -0.039 RESID 421 (S): H 7.862 7.862 7.383 0.479 RESID 422 (G): N 110.240 110.240 109.528 0.712 RESID 422 (G): C 175.158 175.158 175.279 -0.121 RESID 422 (G): CA 45.606 45.606 46.366 -0.760 RESID 422 (G): H 8.063 8.063 7.778 0.285 RESID 423 (K): N 120.213 120.213 118.875 1.338 RESID 423 (K): HA 4.083 4.083 4.201 -0.118 RESID 423 (K): C 176.681 176.681 176.478 0.203 RESID 423 (K): CA 59.417 59.417 58.046 1.371 RESID 423 (K): CB 33.453 33.453 33.374 0.079 RESID 423 (K): H 7.992 7.992 8.123 -0.131 RESID 424 (L): N 114.357 114.357 120.281 -5.924 RESID 424 (L): HA 4.848 4.848 4.789 0.059 RESID 424 (L): C 174.161 174.161 173.955 0.206 RESID 424 (L): CA 52.225 52.225 51.678 0.547 RESID 424 (L): CB 46.075 46.075 44.328 1.746 RESID 424 (L): H 6.865 6.865 7.322 -0.457 RESID 425 (P): HA 4.650 4.650 4.619 0.031 RESID 425 (P): C 177.559 177.559 178.235 -0.676 RESID 425 (P): CA 61.643 61.643 62.512 -0.869 RESID 425 (P): CB 32.422 32.422 32.386 0.036 RESID 426 (S): N 117.043 117.043 119.543 -2.500 RESID 426 (S): HA 3.824 3.824 4.084 -0.260 RESID 426 (S): C 177.202 177.202 176.099 1.103 RESID 426 (S): CA 61.708 61.708 61.933 -0.225 RESID 426 (S): CB 62.706 62.706 62.538 0.168 RESID 426 (S): H 8.999 8.999 8.808 0.191 RESID 427 (S): N 114.761 114.761 118.187 -3.426 RESID 427 (S): HA 4.112 4.112 4.395 -0.283 RESID 427 (S): C 176.526 176.526 175.541 0.985 RESID 427 (S): CA 60.650 60.650 60.997 -0.347 RESID 427 (S): CB 62.213 62.213 62.931 -0.718 RESID 427 (S): H 8.115 8.115 8.560 -0.445 RESID 428 (L): N 120.408 120.408 119.685 0.723 RESID 428 (L): HA 4.435 4.435 4.330 0.105 RESID 428 (L): C 176.698 176.698 176.049 0.649 RESID 428 (L): CA 55.847 55.847 56.180 -0.333 RESID 428 (L): CB 42.586 42.586 42.040 0.546 RESID 428 (L): H 7.320 7.320 7.817 -0.497 RESID 429 (L): N 117.860 117.860 117.109 0.751 RESID 429 (L): HA 4.995 4.995 4.719 0.276 RESID 429 (L): C 178.320 178.320 178.375 -0.055 RESID 429 (L): CA 52.672 52.672 55.354 -2.682 RESID 429 (L): CB 43.039 43.039 42.263 0.776 RESID 429 (L): H 7.325 7.325 7.752 -0.427 RESID 430 (S): N 112.664 112.664 112.668 -0.004 RESID 430 (S): HA 4.259 4.259 4.341 -0.082 RESID 430 (S): C 175.288 175.288 175.966 -0.678 RESID 430 (S): CA 61.247 61.247 61.202 0.045 RESID 430 (S): CB 64.058 64.058 61.171 2.887 RESID 430 (S): H 6.990 6.990 8.343 -1.353 RESID 431 (Y): N 125.624 125.624 122.715 2.909 RESID 431 (Y): HA 4.060 4.060 4.084 -0.024 RESID 431 (Y): C 176.064 176.064 175.495 0.569 RESID 431 (Y): CA 61.449 61.449 61.008 0.441 RESID 431 (Y): CB 38.282 38.282 38.562 -0.280 RESID 431 (Y): H 10.433 10.433 8.010 2.423 RESID 432 (F): N 113.203 113.203 112.362 0.841 RESID 432 (F): HA 4.314 4.314 4.578 -0.264 RESID 432 (F): C 173.901 173.901 174.888 -0.987 RESID 432 (F): CA 59.810 59.810 58.405 1.405 RESID 432 (F): CB 43.249 43.249 39.110 4.139 RESID 432 (F): H 7.955 7.955 8.212 -0.257 N HA C CA CB H RESID 348 (K): 4.253 -0.066 -0.234 0.952 0.775 0.166 RESID 349 (A): 0.180 -0.080 0.269 0.088 0.267 0.001 RESID 350 (A): 0.805 0.193 -0.604 -0.354 0.066 -0.341 RESID 351 (K): 0.456 0.137 -0.423 0.391 0.235 0.218 RESID 352 (K): -1.008 -0.035 0.890 0.624 0.104 0.113 RESID 353 (K): 0.840 0.062 0.188 0.127 -0.009 -0.170 RESID 354 (N): 2.145 0.061 -0.312 0.414 -0.219 0.151 RESID 355 (K): -1.073 -0.126 -0.660 1.784 0.845 0.671 RESID 356 (R): -1.565 -0.169 -0.457 0.284 -0.015 0.062 RESID 357 (A): -1.772 0.092 1.472 0.014 -0.383 0.052 RESID 358 (I): -1.108 -0.217 0.684 2.605 1.958 -0.219 RESID 359 (R): -0.245 0.047 0.186 0.030 0.725 1.057 RESID 360 (N): -1.137 0.070 -0.801 -1.803 0.221 0.136 RESID 361 (S): -1.400 -0.093 0.611 0.324 0.829 -0.073 RESID 362 (A): 2.409 0.025 1.419 1.069 0.163 -0.585 RESID 363 (K): 4.902 -1.147 1.472 0.771 -1.104 0.879 RESID 364 (E): -0.198 -0.141 -1.644 0.255 -0.757 0.149 RESID 365 (A): 1.764 0.214 1.869 -0.174 -1.018 -0.735 RESID 366 (D): 4.911 0.159 0.700 1.496 -1.587 1.008 RESID 367 (Y): -9.512 -1.548 -1.906 2.519 -3.908 -0.457 RESID 368 (F): -4.368 0.459 1.195 -2.663 0.683 -0.437 RESID 369 (G): 1.031 ----- -0.351 0.653 ----- -0.518 RESID 370 (D): 2.064 0.426 -0.105 -0.762 -0.175 0.063 RESID 371 (A): -1.608 -0.238 0.089 1.137 -0.539 0.016 RESID 372 (D): -0.165 -0.042 0.143 -0.039 -1.368 0.304 RESID 373 (K): 4.333 0.090 -0.762 -0.421 0.437 0.246 RESID 374 (A): -0.752 -1.095 -1.339 1.111 -0.021 -0.537 RESID 375 (T): -4.080 0.010 1.116 -1.405 0.281 -0.117 RESID 376 (T): 0.226 0.113 -1.044 -0.639 1.008 -0.065 RESID 377 (I): -0.618 -0.764 -0.311 1.310 0.565 -0.333 RESID 378 (D): -2.311 0.427 1.331 0.070 -1.255 0.604 RESID 379 (E): 2.321 0.083 0.367 0.447 -0.081 -0.039 RESID 380 (Q): 1.108 0.057 -0.436 0.952 0.425 -0.116 RESID 381 (V): 0.819 0.021 0.006 0.944 0.584 1.000 RESID 382 (G): -0.637 ----- -1.654 0.476 ----- 0.128 RESID 383 (L): -2.001 0.172 1.252 0.485 0.324 -0.147 RESID 384 (I): 0.828 -0.156 0.212 0.514 0.482 0.180 RESID 385 (V): 1.640 -0.128 1.069 1.616 -0.159 0.457 RESID 386 (D): -0.514 0.036 -0.391 0.161 -0.831 0.321 RESID 387 (S): 0.266 0.167 -1.373 0.076 0.885 -0.101 RESID 388 (L): 0.564 0.178 1.909 -0.014 -0.502 -0.331 RESID 389 (N): 6.787 -0.069 -0.265 0.248 -2.542 1.511 RESID 390 (D): -3.258 0.029 0.598 0.597 -0.458 -0.365 RESID 391 (E): 1.009 -0.094 0.593 0.933 -0.343 -0.339 RESID 392 (E): 1.882 -0.008 1.522 -0.060 1.825 0.896 RESID 393 (L): 2.925 -0.162 -1.351 0.707 0.746 1.023 RESID 394 (V): -0.485 -0.055 -0.401 -0.203 0.857 -0.350 RESID 395 (S): -2.939 0.069 0.815 -0.884 -0.093 0.047 RESID 396 (T): 2.860 -0.150 -1.189 2.232 -0.182 0.062 RESID 397 (A): -1.708 -0.049 1.121 0.980 -0.508 0.105 RESID 398 (D): 0.858 0.049 0.732 0.320 -0.936 0.149 RESID 399 (K): 1.949 -0.067 0.977 1.374 1.928 0.227 RESID 400 (I): 0.722 -0.246 -0.304 0.579 0.312 0.467 RESID 401 (K): 0.939 -0.073 -0.228 0.331 0.689 0.152 RESID 402 (A): -1.813 -0.008 -0.168 -0.120 -0.301 -0.071 RESID 403 (N): -2.965 0.035 -0.278 -0.467 -1.725 -0.265 RESID 404 (A): 3.211 -0.179 1.927 1.751 -0.613 0.498 RESID 405 (A): -1.572 0.165 1.144 0.506 -0.702 0.350 RESID 406 (G): 1.315 ----- 0.888 1.445 ----- 0.437 RESID 407 (A): -3.855 -0.089 -0.883 0.479 0.044 -0.177 RESID 408 (K): -1.479 -0.610 -0.494 1.708 -0.378 0.183 RESID 409 (E): -2.153 -0.114 1.085 0.218 0.696 -0.648 RESID 410 (V): -0.571 -0.016 1.454 0.078 0.292 0.266 RESID 411 (L): 0.158 -0.062 -0.679 0.373 1.884 0.003 RESID 412 (K): 1.477 -0.064 0.172 1.321 -0.024 0.307 RESID 413 (E): 0.500 0.105 1.090 0.230 -0.031 0.349 RESID 414 (S): 0.828 -0.339 -0.689 2.108 0.620 0.380 RESID 415 (A): -1.928 -0.063 -1.284 0.166 1.072 0.299 RESID 416 (K): 0.705 -0.168 -0.774 0.927 0.151 0.043 RESID 417 (T): -1.894 -0.093 1.548 0.422 0.594 0.611 RESID 418 (I): 1.510 -0.094 0.537 -0.456 0.567 0.030 RESID 419 (V): 1.357 0.131 3.216 0.594 -0.195 0.595 RESID 420 (D): 2.950 -0.009 1.113 0.973 -1.043 1.253 RESID 421 (S): -0.595 -0.112 1.308 1.555 -0.039 0.479 RESID 422 (G): 0.712 ----- -0.121 -0.760 ----- 0.285 RESID 423 (K): 1.338 -0.118 0.203 1.371 0.079 -0.131 RESID 424 (L): -5.924 0.059 0.206 0.547 1.746 -0.457 RESID 425 (P): ----- 0.031 -0.676 -0.869 0.036 ----- RESID 426 (S): -2.500 -0.260 1.103 -0.225 0.168 0.191 RESID 427 (S): -3.426 -0.283 0.985 -0.347 -0.718 -0.445 RESID 428 (L): 0.723 0.105 0.649 -0.333 0.546 -0.497 RESID 429 (L): 0.751 0.276 -0.055 -2.682 0.776 -0.427 RESID 430 (S): -0.004 -0.082 -0.678 0.045 2.887 -1.353 RESID 431 (Y): 2.909 -0.024 0.569 0.441 -0.280 2.423 RESID 432 (F): 0.841 -0.264 -0.987 1.405 4.139 -0.257 DATA CS_STAT_INFO N RMS: 2.438 ppm Count: 85 Average Difference: -0.027 +/- 2.453 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 82 Average Difference: 0.067 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 86 Average Difference: -0.203 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.042 ppm Count: 86 Average Difference: -0.386 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 82 Average Difference: -0.114 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 85 Average Difference: -0.120 +/- 0.539 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 347 (S): N 116.741 116.741 119.296 -2.555 RESID 347 (S): HA 4.355 4.355 4.310 0.045 RESID 347 (S): C 176.272 176.272 176.133 0.139 RESID 347 (S): CA 59.651 59.651 59.634 0.017 RESID 347 (S): CB 63.231 63.231 63.856 -0.625 RESID 347 (S): H 8.311 8.311 8.655 -0.344 RESID 348 (K): N 124.398 124.398 122.067 2.331 RESID 348 (K): HA 4.142 4.142 4.240 -0.098 RESID 348 (K): C 178.743 178.743 178.669 0.074 RESID 348 (K): CA 59.304 59.304 58.544 0.761 RESID 348 (K): CB 32.301 32.301 31.750 0.551 RESID 348 (K): H 8.611 8.611 8.234 0.377 RESID 349 (A): N 122.494 122.494 121.087 1.407 RESID 349 (A): HA 4.137 4.137 4.299 -0.162 RESID 349 (A): C 179.869 179.869 179.479 0.390 RESID 349 (A): CA 54.811 54.811 54.604 0.207 RESID 349 (A): CB 18.284 18.284 17.941 0.343 RESID 349 (A): H 8.245 8.245 8.210 0.035 RESID 350 (A): N 121.576 121.576 121.266 0.310 RESID 350 (A): HA 4.136 4.136 4.017 0.119 RESID 350 (A): C 178.743 178.743 179.193 -0.450 RESID 350 (A): CA 54.632 54.632 54.946 -0.314 RESID 350 (A): CB 18.299 18.299 18.223 0.076 RESID 350 (A): H 8.014 8.014 7.689 0.325 RESID 351 (K): N 119.618 119.618 119.817 -0.199 RESID 351 (K): HA 4.196 4.196 4.011 0.185 RESID 351 (K): C 178.485 178.485 178.485 0.000 RESID 351 (K): CA 60.014 60.014 59.827 0.187 RESID 351 (K): CB 32.511 32.511 32.287 0.224 RESID 351 (K): H 7.831 7.831 8.273 -0.442 RESID 352 (K): N 118.080 118.080 118.326 -0.246 RESID 352 (K): HA 3.958 3.958 3.962 -0.004 RESID 352 (K): C 179.564 179.564 179.140 0.424 RESID 352 (K): CA 60.092 60.092 59.564 0.528 RESID 352 (K): CB 32.550 32.550 32.357 0.193 RESID 352 (K): H 7.905 7.905 7.529 0.376 RESID 353 (K): N 119.878 119.878 119.315 0.563 RESID 353 (K): HA 4.023 4.023 4.025 -0.002 RESID 353 (K): C 179.270 179.270 179.218 0.052 RESID 353 (K): CA 59.806 59.806 58.758 1.048 RESID 353 (K): CB 32.324 32.324 32.077 0.247 RESID 353 (K): H 7.934 7.934 7.586 0.348 RESID 354 (N): N 119.780 119.780 117.978 1.802 RESID 354 (N): HA 4.557 4.557 4.444 0.113 RESID 354 (N): C 177.395 177.395 177.616 -0.221 RESID 354 (N): CA 56.167 56.167 55.720 0.447 RESID 354 (N): CB 37.928 37.928 38.085 -0.157 RESID 354 (N): H 8.524 8.524 8.624 -0.100 RESID 355 (K): N 118.850 118.850 119.297 -0.447 RESID 355 (K): HA 3.820 3.820 3.922 -0.102 RESID 355 (K): C 178.266 178.266 178.804 -0.538 RESID 355 (K): CA 61.698 61.698 59.875 1.823 RESID 355 (K): CB 33.000 33.000 32.144 0.856 RESID 355 (K): H 8.599 8.599 8.660 -0.061 RESID 356 (R): N 118.226 118.226 119.395 -1.169 RESID 356 (R): HA 3.940 3.940 3.987 -0.047 RESID 356 (R): C 177.676 177.676 178.000 -0.324 RESID 356 (R): CA 59.316 59.316 59.115 0.201 RESID 356 (R): CB 30.266 30.266 30.117 0.149 RESID 356 (R): H 7.809 7.809 7.603 0.206 RESID 357 (A): N 120.780 120.780 123.123 -2.343 RESID 357 (A): HA 4.104 4.104 4.066 0.038 RESID 357 (A): C 181.157 181.157 179.944 1.213 RESID 357 (A): CA 55.118 55.118 55.026 0.092 RESID 357 (A): CB 18.064 18.064 18.264 -0.200 RESID 357 (A): H 8.155 8.155 7.930 0.225 RESID 358 (I): N 116.468 116.468 116.906 -0.438 RESID 358 (I): HA 3.590 3.590 3.700 -0.110 RESID 358 (I): C 179.458 179.458 178.048 1.410 RESID 358 (I): CA 65.775 65.775 63.198 2.577 RESID 358 (I): CB 38.592 38.592 36.787 1.805 RESID 358 (I): H 7.929 7.929 8.311 -0.382 RESID 359 (R): N 119.937 119.937 119.931 0.006 RESID 359 (R): HA 3.998 3.998 3.975 0.023 RESID 359 (R): C 179.124 179.124 179.047 0.077 RESID 359 (R): CA 60.029 60.029 60.062 -0.033 RESID 359 (R): CB 30.576 30.576 29.694 0.882 RESID 359 (R): H 8.672 8.672 7.502 1.170 RESID 360 (N): N 116.359 116.359 118.135 -1.776 RESID 360 (N): HA 4.575 4.575 4.471 0.104 RESID 360 (N): C 175.723 175.723 176.727 -1.004 RESID 360 (N): CA 54.215 54.215 56.149 -1.934 RESID 360 (N): CB 38.575 38.575 38.324 0.251 RESID 360 (N): H 8.454 8.454 7.900 0.554 RESID 361 (S): N 115.734 115.734 116.215 -0.481 RESID 361 (S): HA 3.995 3.995 4.200 -0.205 RESID 361 (S): C 176.129 176.129 176.005 0.124 RESID 361 (S): CA 62.349 62.349 62.015 0.334 RESID 361 (S): CB 63.664 63.664 62.913 0.751 RESID 361 (S): H 7.617 7.617 7.874 -0.257 RESID 362 (A): N 124.421 124.421 123.554 0.867 RESID 362 (A): HA 3.770 3.770 3.779 -0.009 RESID 362 (A): C 178.482 178.482 177.897 0.585 RESID 362 (A): CA 54.821 54.821 53.918 0.903 RESID 362 (A): CB 18.347 18.347 18.070 0.277 RESID 362 (A): H 6.868 6.868 7.681 -0.813 RESID 363 (K): N 122.319 122.319 116.350 5.969 RESID 363 (K): HA 2.913 2.913 4.048 -1.135 RESID 363 (K): C 180.669 180.669 179.309 1.360 RESID 363 (K): CA 59.567 59.567 58.967 0.601 RESID 363 (K): CB 31.563 31.563 32.216 -0.653 RESID 363 (K): H 8.317 8.317 7.184 1.133 RESID 364 (E): N 118.666 118.666 117.876 0.790 RESID 364 (E): HA 4.015 4.015 4.219 -0.204 RESID 364 (E): C 176.609 176.609 178.394 -1.785 RESID 364 (E): CA 58.674 58.674 58.231 0.443 RESID 364 (E): CB 29.058 29.058 29.833 -0.775 RESID 364 (E): H 7.935 7.935 8.020 -0.085 RESID 365 (A): N 121.145 121.145 120.233 0.912 RESID 365 (A): HA 4.663 4.663 4.495 0.168 RESID 365 (A): C 177.688 177.688 176.022 1.666 RESID 365 (A): CA 50.931 50.931 51.058 -0.127 RESID 365 (A): CB 18.566 18.566 19.764 -1.198 RESID 365 (A): H 7.049 7.049 7.959 -0.910 RESID 366 (D): N 121.103 121.103 117.010 4.093 RESID 366 (D): HA 4.338 4.338 4.267 0.071 RESID 366 (D): C 175.644 175.644 174.812 0.832 RESID 366 (D): CA 55.898 55.898 54.508 1.390 RESID 366 (D): CB 39.353 39.353 40.791 -1.438 RESID 366 (D): H 8.099 8.099 7.322 0.777 RESID 367 (Y): N 110.700 110.700 121.071 -10.371 RESID 367 (Y): HA 2.485 2.485 3.928 -1.443 RESID 367 (Y): C 174.307 174.307 175.979 -1.672 RESID 367 (Y): CA 61.064 61.064 58.420 2.643 RESID 367 (Y): CB 34.242 34.242 38.190 -3.948 RESID 367 (Y): H 8.364 8.364 8.801 -0.437 RESID 368 (F): N 111.305 111.305 114.980 -3.675 RESID 368 (F): HA 4.666 4.666 4.279 0.387 RESID 368 (F): C 177.162 177.162 176.246 0.916 RESID 368 (F): CA 56.561 56.561 58.432 -1.871 RESID 368 (F): CB 36.514 36.514 35.898 0.616 RESID 368 (F): H 7.666 7.666 8.122 -0.456 RESID 369 (G): N 106.300 106.300 105.020 1.280 RESID 369 (G): C 174.446 174.446 174.282 0.164 RESID 369 (G): CA 45.780 45.780 45.083 0.697 RESID 369 (G): H 7.671 7.671 8.217 -0.546 RESID 370 (D): N 122.876 122.876 120.782 2.094 RESID 370 (D): HA 5.323 5.323 5.157 0.166 RESID 370 (D): C 176.360 176.360 176.247 0.113 RESID 370 (D): CA 53.322 53.322 53.694 -0.372 RESID 370 (D): CB 41.391 41.391 41.584 -0.193 RESID 370 (D): H 8.331 8.331 7.887 0.444 RESID 371 (A): N 121.771 121.771 123.257 -1.486 RESID 371 (A): HA 3.600 3.600 3.664 -0.064 RESID 371 (A): C 179.111 179.111 178.515 0.596 RESID 371 (A): CA 56.038 56.038 54.549 1.489 RESID 371 (A): CB 17.942 17.942 18.542 -0.600 RESID 371 (A): H 8.282 8.282 8.396 -0.114 RESID 372 (D): N 116.273 116.273 118.040 -1.767 RESID 372 (D): HA 4.359 4.359 4.359 -0.000 RESID 372 (D): C 177.019 177.019 177.400 -0.381 RESID 372 (D): CA 55.832 55.832 56.511 -0.679 RESID 372 (D): CB 39.190 39.190 40.417 -1.227 RESID 372 (D): H 9.068 9.068 8.652 0.416 RESID 373 (K): N 120.180 120.180 116.820 3.360 RESID 373 (K): HA 4.723 4.723 4.606 0.117 RESID 373 (K): C 175.542 175.542 175.905 -0.363 RESID 373 (K): CA 54.787 54.787 54.404 0.383 RESID 373 (K): CB 32.179 32.179 31.094 1.085 RESID 373 (K): H 8.050 8.050 7.624 0.426 RESID 374 (A): N 122.498 122.498 123.978 -1.480 RESID 374 (A): HA 3.068 3.068 4.025 -0.957 RESID 374 (A): C 177.781 177.781 178.854 -1.073 RESID 374 (A): CA 56.962 56.962 56.199 0.763 RESID 374 (A): CB 17.855 17.855 18.097 -0.242 RESID 374 (A): H 7.045 7.045 7.459 -0.414 RESID 375 (T): N 108.573 108.573 112.332 -3.759 RESID 375 (T): HA 4.044 4.044 4.082 -0.038 RESID 375 (T): C 177.647 177.647 176.338 1.309 RESID 375 (T): CA 66.201 66.201 67.876 -1.675 RESID 375 (T): CB 68.334 68.334 67.968 0.366 RESID 375 (T): H 8.285 8.285 8.292 -0.007 RESID 376 (T): N 120.018 120.018 119.700 0.318 RESID 376 (T): HA 4.147 4.147 4.296 -0.149 RESID 376 (T): C 175.499 175.499 176.973 -1.474 RESID 376 (T): CA 66.145 66.145 66.824 -0.679 RESID 376 (T): CB 69.382 69.382 68.482 0.900 RESID 376 (T): H 7.359 7.359 7.989 -0.630 RESID 377 (I): N 122.319 122.319 122.280 0.039 RESID 377 (I): HA 3.168 3.168 3.560 -0.392 RESID 377 (I): C 177.879 177.879 177.574 0.305 RESID 377 (I): CA 67.070 67.070 65.863 1.207 RESID 377 (I): CB 38.257 38.257 37.498 0.759 RESID 377 (I): H 8.346 8.346 8.614 -0.268 RESID 378 (D): N 117.696 117.696 120.081 -2.385 RESID 378 (D): HA 4.739 4.739 4.279 0.460 RESID 378 (D): C 180.094 180.094 178.928 1.166 RESID 378 (D): CA 58.044 58.044 58.286 -0.242 RESID 378 (D): CB 39.648 39.648 40.622 -0.974 RESID 378 (D): H 8.991 8.991 8.354 0.637 RESID 379 (E): N 121.956 121.956 120.151 1.805 RESID 379 (E): HA 4.174 4.174 3.999 0.175 RESID 379 (E): C 179.679 179.679 179.283 0.396 RESID 379 (E): CA 59.572 59.572 59.409 0.163 RESID 379 (E): CB 29.324 29.324 29.567 -0.243 RESID 379 (E): H 7.946 7.946 7.846 0.100 RESID 380 (Q): N 120.733 120.733 118.830 1.903 RESID 380 (Q): HA 4.171 4.171 4.161 0.010 RESID 380 (Q): C 178.288 178.288 178.869 -0.581 RESID 380 (Q): CA 59.994 59.994 58.659 1.335 RESID 380 (Q): CB 29.566 29.566 28.726 0.840 RESID 380 (Q): H 8.357 8.357 8.303 0.054 RESID 381 (V): N 120.353 120.353 119.157 1.196 RESID 381 (V): HA 3.536 3.536 3.619 -0.083 RESID 381 (V): C 178.220 178.220 178.241 -0.021 RESID 381 (V): CA 67.557 67.557 66.325 1.232 RESID 381 (V): CB 31.349 31.349 30.704 0.645 RESID 381 (V): H 9.484 9.484 8.657 0.827 RESID 382 (G): N 106.926 106.926 108.049 -1.123 RESID 382 (G): C 174.843 174.843 176.389 -1.546 RESID 382 (G): CA 47.694 47.694 47.303 0.391 RESID 382 (G): H 8.169 8.169 8.027 0.142 RESID 383 (L): N 120.610 120.610 122.507 -1.897 RESID 383 (L): HA 4.151 4.151 3.968 0.183 RESID 383 (L): C 180.087 180.087 179.037 1.050 RESID 383 (L): CA 57.974 57.974 57.728 0.245 RESID 383 (L): CB 42.125 42.125 41.690 0.435 RESID 383 (L): H 7.568 7.568 8.345 -0.777 RESID 384 (I): N 120.213 120.213 119.384 0.829 RESID 384 (I): HA 3.416 3.416 3.602 -0.186 RESID 384 (I): C 178.310 178.310 178.515 -0.205 RESID 384 (I): CA 66.069 66.069 65.385 0.684 RESID 384 (I): CB 38.233 38.233 37.743 0.490 RESID 384 (I): H 8.057 8.057 7.811 0.246 RESID 385 (V): N 115.546 115.546 115.983 -0.437 RESID 385 (V): HA 3.560 3.560 3.680 -0.120 RESID 385 (V): C 177.921 177.921 177.704 0.217 RESID 385 (V): CA 66.702 66.702 65.642 1.060 RESID 385 (V): CB 31.565 31.565 31.523 0.042 RESID 385 (V): H 8.672 8.672 8.164 0.508 RESID 386 (D): N 117.831 117.831 120.200 -2.369 RESID 386 (D): HA 4.571 4.571 4.487 0.084 RESID 386 (D): C 177.238 177.238 177.343 -0.105 RESID 386 (D): CA 56.184 56.184 56.506 -0.322 RESID 386 (D): CB 40.632 40.632 41.159 -0.527 RESID 386 (D): H 7.988 7.988 8.430 -0.442 RESID 387 (S): N 114.761 114.761 113.776 0.985 RESID 387 (S): HA 4.577 4.577 4.429 0.148 RESID 387 (S): C 173.645 173.645 174.114 -0.469 RESID 387 (S): CA 59.694 59.694 59.418 0.276 RESID 387 (S): CB 64.588 64.588 63.714 0.874 RESID 387 (S): H 7.755 7.755 7.647 0.108 RESID 388 (L): N 121.610 121.610 120.630 0.980 RESID 388 (L): HA 4.506 4.506 4.361 0.145 RESID 388 (L): C 177.071 177.071 174.922 2.149 RESID 388 (L): CA 54.490 54.490 53.781 0.710 RESID 388 (L): CB 42.414 42.414 43.291 -0.877 RESID 388 (L): H 7.083 7.083 7.049 0.034 RESID 389 (N): N 122.154 122.154 116.282 5.872 RESID 389 (N): HA 4.748 4.748 4.845 -0.097 RESID 389 (N): C 175.144 175.144 175.129 0.015 RESID 389 (N): CA 51.898 51.898 51.097 0.801 RESID 389 (N): CB 37.762 37.762 39.999 -2.237 RESID 389 (N): H 9.587 9.587 8.057 1.530 RESID 390 (D): N 116.882 116.882 120.017 -3.135 RESID 390 (D): HA 4.288 4.288 4.242 0.046 RESID 390 (D): C 178.601 178.601 177.659 0.942 RESID 390 (D): CA 58.992 58.992 58.035 0.957 RESID 390 (D): CB 40.168 40.168 40.851 -0.683 RESID 390 (D): H 8.504 8.504 8.833 -0.329 RESID 391 (E): N 119.807 119.807 117.810 1.997 RESID 391 (E): HA 4.048 4.048 4.039 0.009 RESID 391 (E): C 179.549 179.549 179.159 0.390 RESID 391 (E): CA 59.943 59.943 59.472 0.471 RESID 391 (E): CB 29.119 29.119 29.391 -0.272 RESID 391 (E): H 8.318 8.318 8.670 -0.352 RESID 392 (E): N 121.747 121.747 119.717 2.030 RESID 392 (E): HA 4.151 4.151 4.125 0.026 RESID 392 (E): C 180.544 180.544 179.095 1.449 RESID 392 (E): CA 58.307 58.307 58.491 -0.184 RESID 392 (E): CB 30.933 30.933 29.267 1.666 RESID 392 (E): H 8.709 8.709 7.845 0.864 RESID 393 (L): N 123.523 123.523 120.872 2.651 RESID 393 (L): HA 3.923 3.923 4.049 -0.126 RESID 393 (L): C 178.151 178.151 179.537 -1.386 RESID 393 (L): CA 58.642 58.642 58.092 0.550 RESID 393 (L): CB 42.304 42.304 41.729 0.575 RESID 393 (L): H 8.930 8.930 8.353 0.577 RESID 394 (V): N 118.071 118.071 118.513 -0.442 RESID 394 (V): HA 3.527 3.527 3.584 -0.057 RESID 394 (V): C 177.701 177.701 177.963 -0.262 RESID 394 (V): CA 66.494 66.494 66.793 -0.299 RESID 394 (V): CB 32.103 32.103 31.342 0.761 RESID 394 (V): H 7.304 7.304 8.346 -1.042 RESID 395 (S): N 112.686 112.686 115.010 -2.324 RESID 395 (S): HA 4.238 4.238 4.210 0.028 RESID 395 (S): C 177.618 177.618 176.629 0.989 RESID 395 (S): CA 61.410 61.410 61.627 -0.217 RESID 395 (S): CB 63.002 63.002 63.090 -0.089 RESID 395 (S): H 7.906 7.906 8.088 -0.182 RESID 396 (T): N 118.003 118.003 115.247 2.756 RESID 396 (T): HA 3.767 3.767 3.984 -0.217 RESID 396 (T): C 175.404 175.404 176.405 -1.001 RESID 396 (T): CA 67.763 67.763 65.407 2.356 RESID 396 (T): CB 68.498 68.498 68.790 -0.292 RESID 396 (T): H 8.511 8.511 8.229 0.282 RESID 397 (A): N 123.373 123.373 125.181 -1.808 RESID 397 (A): HA 3.857 3.857 3.858 -0.001 RESID 397 (A): C 180.173 180.173 179.296 0.877 RESID 397 (A): CA 56.079 56.079 55.267 0.812 RESID 397 (A): CB 17.767 17.767 18.255 -0.488 RESID 397 (A): H 8.268 8.268 7.901 0.367 RESID 398 (D): N 118.963 118.963 118.122 0.841 RESID 398 (D): HA 4.382 4.382 4.333 0.049 RESID 398 (D): C 179.471 179.471 179.005 0.466 RESID 398 (D): CA 57.692 57.692 57.630 0.062 RESID 398 (D): CB 40.015 40.015 40.401 -0.386 RESID 398 (D): H 8.585 8.585 8.735 -0.150 RESID 399 (K): N 120.591 120.591 119.559 1.032 RESID 399 (K): HA 4.050 4.050 4.134 -0.084 RESID 399 (K): C 180.082 180.082 179.005 1.077 RESID 399 (K): CA 60.001 60.001 58.863 1.138 RESID 399 (K): CB 34.080 34.080 32.457 1.623 RESID 399 (K): H 8.003 8.003 7.309 0.694 RESID 400 (I): N 120.602 120.602 120.146 0.456 RESID 400 (I): HA 3.687 3.687 3.894 -0.207 RESID 400 (I): C 177.770 177.770 178.107 -0.337 RESID 400 (I): CA 64.860 64.860 64.756 0.104 RESID 400 (I): CB 38.253 38.253 37.827 0.426 RESID 400 (I): H 7.877 7.877 8.089 -0.212 RESID 401 (K): N 120.036 120.036 118.921 1.115 RESID 401 (K): HA 4.032 4.032 4.115 -0.083 RESID 401 (K): C 178.423 178.423 178.655 -0.232 RESID 401 (K): CA 58.735 58.735 58.282 0.453 RESID 401 (K): CB 32.325 32.325 31.647 0.678 RESID 401 (K): H 8.260 8.260 7.949 0.311 RESID 402 (A): N 118.655 118.655 121.121 -2.466 RESID 402 (A): HA 4.205 4.205 4.172 0.033 RESID 402 (A): C 177.949 177.949 177.911 0.038 RESID 402 (A): CA 53.673 53.673 53.781 -0.108 RESID 402 (A): CB 19.018 19.018 19.436 -0.418 RESID 402 (A): H 7.564 7.564 7.544 0.020 RESID 403 (N): N 113.964 113.964 114.751 -0.787 RESID 403 (N): HA 4.841 4.841 4.780 0.061 RESID 403 (N): C 174.866 174.866 174.925 -0.059 RESID 403 (N): CA 52.485 52.485 53.404 -0.919 RESID 403 (N): CB 37.659 37.659 39.528 -1.869 RESID 403 (N): H 7.397 7.397 7.574 -0.177 RESID 404 (A): N 131.057 131.057 129.107 1.950 RESID 404 (A): HA 4.160 4.160 4.357 -0.197 RESID 404 (A): C 180.575 180.575 178.752 1.823 RESID 404 (A): CA 56.271 56.271 54.654 1.617 RESID 404 (A): CB 18.357 18.357 18.971 -0.614 RESID 404 (A): H 9.143 9.143 8.780 0.363 RESID 405 (A): N 117.862 117.862 120.360 -2.498 RESID 405 (A): HA 4.362 4.362 4.226 0.136 RESID 405 (A): C 179.218 179.218 178.366 0.852 RESID 405 (A): CA 53.931 53.931 53.885 0.047 RESID 405 (A): CB 18.226 18.226 18.876 -0.650 RESID 405 (A): H 8.315 8.315 7.936 0.379 RESID 406 (G): N 106.895 106.895 104.479 2.416 RESID 406 (G): C 175.175 175.175 174.586 0.589 RESID 406 (G): CA 45.363 45.363 44.014 1.349 RESID 406 (G): H 7.908 7.908 7.606 0.302 RESID 407 (A): N 120.775 120.775 124.719 -3.944 RESID 407 (A): HA 3.971 3.971 3.997 -0.026 RESID 407 (A): C 177.879 177.879 178.453 -0.574 RESID 407 (A): CA 56.076 56.076 55.555 0.521 RESID 407 (A): CB 19.120 19.120 18.808 0.312 RESID 407 (A): H 7.574 7.574 7.994 -0.420 RESID 408 (K): N 117.628 117.628 118.169 -0.541 RESID 408 (K): HA 3.352 3.352 3.841 -0.489 RESID 408 (K): C 178.064 178.064 177.864 0.200 RESID 408 (K): CA 61.404 61.404 59.786 1.618 RESID 408 (K): CB 31.311 31.311 31.598 -0.287 RESID 408 (K): H 8.755 8.755 8.182 0.573 RESID 409 (E): N 116.005 116.005 118.922 -2.917 RESID 409 (E): HA 3.994 3.994 4.079 -0.085 RESID 409 (E): C 179.508 179.508 178.869 0.639 RESID 409 (E): CA 59.300 59.300 59.036 0.264 RESID 409 (E): CB 28.978 28.978 28.791 0.188 RESID 409 (E): H 7.708 7.708 8.090 -0.382 RESID 410 (V): N 120.216 120.216 120.981 -0.765 RESID 410 (V): HA 3.786 3.786 3.710 0.076 RESID 410 (V): C 179.087 179.087 178.007 1.080 RESID 410 (V): CA 66.066 66.066 66.309 -0.243 RESID 410 (V): CB 32.060 32.060 31.503 0.557 RESID 410 (V): H 7.494 7.494 7.548 -0.054 RESID 411 (L): N 121.293 121.293 120.660 0.633 RESID 411 (L): HA 3.871 3.871 3.750 0.121 RESID 411 (L): C 178.844 178.844 178.815 0.029 RESID 411 (L): CA 58.100 58.100 58.598 -0.498 RESID 411 (L): CB 42.047 42.047 40.816 1.231 RESID 411 (L): H 8.371 8.371 8.307 0.064 RESID 412 (K): N 119.536 119.536 118.419 1.117 RESID 412 (K): HA 4.206 4.206 3.981 0.225 RESID 412 (K): C 179.347 179.347 178.826 0.521 RESID 412 (K): CA 60.924 60.924 60.251 0.673 RESID 412 (K): CB 32.216 32.216 31.983 0.233 RESID 412 (K): H 8.818 8.818 8.732 0.086 RESID 413 (E): N 120.780 120.780 119.780 1.000 RESID 413 (E): HA 4.127 4.127 4.004 0.123 RESID 413 (E): C 179.469 179.469 178.768 0.701 RESID 413 (E): CA 59.720 59.720 59.701 0.019 RESID 413 (E): CB 29.021 29.021 29.502 -0.481 RESID 413 (E): H 7.882 7.882 7.723 0.159 RESID 414 (S): N 116.823 116.823 116.357 0.466 RESID 414 (S): HA 3.765 3.765 4.103 -0.338 RESID 414 (S): C 176.091 176.091 176.232 -0.141 RESID 414 (S): CA 63.550 63.550 61.469 2.081 RESID 414 (S): CB 63.718 63.718 62.871 0.847 RESID 414 (S): H 8.296 8.296 8.247 0.049 RESID 415 (A): N 123.230 123.230 124.490 -1.260 RESID 415 (A): HA 3.831 3.831 3.820 0.011 RESID 415 (A): C 177.963 177.963 179.376 -1.413 RESID 415 (A): CA 55.415 55.415 55.558 -0.143 RESID 415 (A): CB 19.432 19.432 18.265 1.167 RESID 415 (A): H 8.805 8.805 8.360 0.445 RESID 416 (K): N 117.753 117.753 117.651 0.102 RESID 416 (K): HA 3.972 3.972 4.057 -0.085 RESID 416 (K): C 178.198 178.198 179.394 -1.196 RESID 416 (K): CA 59.817 59.817 58.809 1.008 RESID 416 (K): CB 32.247 32.247 31.684 0.563 RESID 416 (K): H 8.085 8.085 8.091 -0.006 RESID 417 (T): N 114.597 114.597 117.485 -2.888 RESID 417 (T): HA 4.075 4.075 4.037 0.038 RESID 417 (T): C 177.541 177.541 176.928 0.613 RESID 417 (T): CA 66.473 66.473 66.549 -0.076 RESID 417 (T): CB 69.070 69.070 68.359 0.712 RESID 417 (T): H 7.923 7.923 7.919 0.004 RESID 418 (I): N 124.160 124.160 122.343 1.817 RESID 418 (I): HA 3.662 3.662 3.621 0.041 RESID 418 (I): C 178.114 178.114 177.524 0.590 RESID 418 (I): CA 65.626 65.626 65.820 -0.194 RESID 418 (I): CB 38.297 38.297 37.542 0.755 RESID 418 (I): H 7.984 7.984 8.459 -0.475 RESID 419 (V): N 121.566 121.566 120.338 1.228 RESID 419 (V): HA 4.156 4.156 3.877 0.279 RESID 419 (V): C 181.424 181.424 178.712 2.712 RESID 419 (V): CA 65.808 65.808 65.516 0.292 RESID 419 (V): CB 31.892 31.892 31.106 0.786 RESID 419 (V): H 8.551 8.551 7.963 0.588 RESID 420 (D): N 123.788 123.788 119.391 4.397 RESID 420 (D): HA 4.477 4.477 4.418 0.059 RESID 420 (D): C 178.220 178.220 178.462 -0.242 RESID 420 (D): CA 57.548 57.548 56.844 0.704 RESID 420 (D): CB 39.850 39.850 41.079 -1.229 RESID 420 (D): H 9.354 9.354 8.191 1.163 RESID 421 (S): N 111.960 111.960 112.475 -0.515 RESID 421 (S): HA 4.526 4.526 4.414 0.112 RESID 421 (S): C 175.345 175.345 175.523 -0.178 RESID 421 (S): CA 59.433 59.433 58.884 0.549 RESID 421 (S): CB 64.264 64.264 64.162 0.102 RESID 421 (S): H 7.862 7.862 8.111 -0.249 RESID 422 (G): N 110.240 110.240 110.030 0.210 RESID 422 (G): C 175.158 175.158 175.081 0.077 RESID 422 (G): CA 45.606 45.606 46.007 -0.401 RESID 422 (G): H 8.063 8.063 7.700 0.363 RESID 423 (K): N 120.213 120.213 119.062 1.151 RESID 423 (K): HA 4.083 4.083 4.138 -0.055 RESID 423 (K): C 176.681 176.681 176.525 0.156 RESID 423 (K): CA 59.417 59.417 58.153 1.264 RESID 423 (K): CB 33.453 33.453 33.256 0.197 RESID 423 (K): H 7.992 7.992 8.512 -0.520 RESID 424 (L): N 114.357 114.357 114.830 -0.473 RESID 424 (L): HA 4.848 4.848 4.830 0.018 RESID 424 (L): C 174.161 174.161 173.785 0.376 RESID 424 (L): CA 52.225 52.225 51.208 1.017 RESID 424 (L): CB 46.075 46.075 41.433 4.642 RESID 424 (L): H 6.865 6.865 7.326 -0.461 RESID 425 (P): HA 4.650 4.650 4.778 -0.128 RESID 425 (P): C 177.559 177.559 178.109 -0.550 RESID 425 (P): CA 61.643 61.643 62.907 -1.264 RESID 425 (P): CB 32.422 32.422 32.627 -0.205 RESID 426 (S): N 117.043 117.043 120.350 -3.307 RESID 426 (S): HA 3.824 3.824 4.105 -0.281 RESID 426 (S): C 177.202 177.202 176.682 0.520 RESID 426 (S): CA 61.708 61.708 61.514 0.194 RESID 426 (S): CB 62.706 62.706 62.400 0.306 RESID 426 (S): H 8.999 8.999 8.662 0.337 RESID 427 (S): N 114.761 114.761 117.288 -2.527 RESID 427 (S): HA 4.112 4.112 4.298 -0.186 RESID 427 (S): C 176.526 176.526 176.214 0.312 RESID 427 (S): CA 60.650 60.650 61.133 -0.483 RESID 427 (S): CB 62.213 62.213 62.809 -0.596 RESID 427 (S): H 8.115 8.115 8.450 -0.335 RESID 428 (L): N 120.408 120.408 120.575 -0.167 RESID 428 (L): HA 4.435 4.435 4.294 0.141 RESID 428 (L): C 176.698 176.698 176.307 0.391 RESID 428 (L): CA 55.847 55.847 56.097 -0.251 RESID 428 (L): CB 42.586 42.586 42.407 0.179 RESID 428 (L): H 7.320 7.320 7.751 -0.431 RESID 429 (L): N 117.860 117.860 115.534 2.326 RESID 429 (L): HA 4.995 4.995 4.731 0.264 RESID 429 (L): C 178.320 178.320 177.015 1.305 RESID 429 (L): CA 52.672 52.672 53.667 -0.995 RESID 429 (L): CB 43.039 43.039 41.918 1.121 RESID 429 (L): H 7.325 7.325 8.133 -0.808 RESID 430 (S): N 112.664 112.664 116.800 -4.136 RESID 430 (S): HA 4.259 4.259 4.426 -0.167 RESID 430 (S): C 175.288 175.288 175.571 -0.283 RESID 430 (S): CA 61.247 61.247 61.195 0.052 RESID 430 (S): CB 64.058 64.058 63.091 0.967 RESID 430 (S): H 6.990 6.990 7.880 -0.890 RESID 431 (Y): N 125.624 125.624 120.656 4.968 RESID 431 (Y): HA 4.060 4.060 4.216 -0.156 RESID 431 (Y): C 176.064 176.064 176.136 -0.072 RESID 431 (Y): CA 61.449 61.449 60.333 1.116 RESID 431 (Y): CB 38.282 38.282 38.501 -0.219 RESID 431 (Y): H 10.433 10.433 7.971 2.462 RESID 432 (F): N 113.203 113.203 112.806 0.397 RESID 432 (F): HA 4.314 4.314 4.487 -0.173 RESID 432 (F): C 173.901 173.901 175.311 -1.410 RESID 432 (F): CA 59.810 59.810 59.678 0.132 RESID 432 (F): CB 43.249 43.249 40.893 2.356 RESID 432 (F): H 7.955 7.955 8.099 -0.144 N HA C CA CB H RESID 348 (K): 2.331 -0.098 0.074 0.761 0.551 0.377 RESID 349 (A): 1.407 -0.162 0.390 0.207 0.343 0.035 RESID 350 (A): 0.310 0.119 -0.450 -0.314 0.076 0.325 RESID 351 (K): -0.199 0.185 0.000 0.187 0.224 -0.442 RESID 352 (K): -0.246 -0.004 0.424 0.528 0.193 0.376 RESID 353 (K): 0.563 -0.002 0.052 1.048 0.247 0.348 RESID 354 (N): 1.802 0.113 -0.221 0.447 -0.157 -0.100 RESID 355 (K): -0.447 -0.102 -0.538 1.823 0.856 -0.061 RESID 356 (R): -1.169 -0.047 -0.324 0.201 0.149 0.206 RESID 357 (A): -2.343 0.038 1.213 0.092 -0.200 0.225 RESID 358 (I): -0.438 -0.110 1.410 2.577 1.805 -0.382 RESID 359 (R): 0.006 0.023 0.077 -0.033 0.882 1.170 RESID 360 (N): -1.776 0.104 -1.004 -1.934 0.251 0.554 RESID 361 (S): -0.481 -0.205 0.124 0.334 0.751 -0.257 RESID 362 (A): 0.867 -0.009 0.585 0.903 0.277 -0.813 RESID 363 (K): 5.969 -1.135 1.360 0.601 -0.653 1.133 RESID 364 (E): 0.790 -0.204 -1.785 0.443 -0.775 -0.085 RESID 365 (A): 0.912 0.168 1.666 -0.127 -1.198 -0.910 RESID 366 (D): 4.093 0.071 0.832 1.390 -1.438 0.777 RESID 367 (Y): -10.371 -1.443 -1.672 2.643 -3.948 -0.437 RESID 368 (F): -3.675 0.387 0.916 -1.871 0.616 -0.456 RESID 369 (G): 1.280 ----- 0.164 0.697 ----- -0.546 RESID 370 (D): 2.094 0.166 0.113 -0.372 -0.193 0.444 RESID 371 (A): -1.486 -0.064 0.596 1.489 -0.600 -0.114 RESID 372 (D): -1.767 -0.000 -0.381 -0.679 -1.227 0.416 RESID 373 (K): 3.360 0.117 -0.363 0.383 1.085 0.426 RESID 374 (A): -1.480 -0.957 -1.073 0.763 -0.242 -0.414 RESID 375 (T): -3.759 -0.038 1.309 -1.675 0.366 -0.007 RESID 376 (T): 0.318 -0.149 -1.474 -0.679 0.900 -0.630 RESID 377 (I): 0.039 -0.392 0.305 1.207 0.759 -0.268 RESID 378 (D): -2.385 0.460 1.166 -0.242 -0.974 0.637 RESID 379 (E): 1.805 0.175 0.396 0.163 -0.243 0.100 RESID 380 (Q): 1.903 0.010 -0.581 1.335 0.840 0.054 RESID 381 (V): 1.196 -0.083 -0.021 1.232 0.645 0.827 RESID 382 (G): -1.123 ----- -1.546 0.391 ----- 0.142 RESID 383 (L): -1.897 0.183 1.050 0.245 0.435 -0.777 RESID 384 (I): 0.829 -0.186 -0.205 0.684 0.490 0.246 RESID 385 (V): -0.437 -0.120 0.217 1.060 0.042 0.508 RESID 386 (D): -2.369 0.084 -0.105 -0.322 -0.527 -0.442 RESID 387 (S): 0.985 0.148 -0.469 0.276 0.874 0.108 RESID 388 (L): 0.980 0.145 2.149 0.710 -0.877 0.034 RESID 389 (N): 5.872 -0.097 0.015 0.801 -2.237 1.530 RESID 390 (D): -3.135 0.046 0.942 0.957 -0.683 -0.329 RESID 391 (E): 1.997 0.009 0.390 0.471 -0.272 -0.352 RESID 392 (E): 2.030 0.026 1.449 -0.184 1.666 0.864 RESID 393 (L): 2.651 -0.126 -1.386 0.550 0.575 0.577 RESID 394 (V): -0.442 -0.057 -0.262 -0.299 0.761 -1.042 RESID 395 (S): -2.324 0.028 0.989 -0.217 -0.089 -0.182 RESID 396 (T): 2.756 -0.217 -1.001 2.356 -0.292 0.282 RESID 397 (A): -1.808 -0.001 0.877 0.812 -0.488 0.367 RESID 398 (D): 0.841 0.049 0.466 0.062 -0.386 -0.150 RESID 399 (K): 1.032 -0.084 1.077 1.138 1.623 0.694 RESID 400 (I): 0.456 -0.207 -0.337 0.104 0.426 -0.212 RESID 401 (K): 1.115 -0.083 -0.232 0.453 0.678 0.311 RESID 402 (A): -2.466 0.033 0.038 -0.108 -0.418 0.020 RESID 403 (N): -0.787 0.061 -0.059 -0.919 -1.869 -0.177 RESID 404 (A): 1.950 -0.197 1.823 1.617 -0.614 0.363 RESID 405 (A): -2.498 0.136 0.852 0.047 -0.650 0.379 RESID 406 (G): 2.416 ----- 0.589 1.349 ----- 0.302 RESID 407 (A): -3.944 -0.026 -0.574 0.521 0.312 -0.420 RESID 408 (K): -0.541 -0.489 0.200 1.618 -0.287 0.573 RESID 409 (E): -2.917 -0.085 0.639 0.264 0.188 -0.382 RESID 410 (V): -0.765 0.076 1.080 -0.243 0.557 -0.054 RESID 411 (L): 0.633 0.121 0.029 -0.498 1.231 0.064 RESID 412 (K): 1.117 0.225 0.521 0.673 0.233 0.086 RESID 413 (E): 1.000 0.123 0.701 0.019 -0.481 0.159 RESID 414 (S): 0.466 -0.338 -0.141 2.081 0.847 0.049 RESID 415 (A): -1.260 0.011 -1.413 -0.143 1.167 0.445 RESID 416 (K): 0.102 -0.085 -1.196 1.008 0.563 -0.006 RESID 417 (T): -2.888 0.038 0.613 -0.076 0.712 0.004 RESID 418 (I): 1.817 0.041 0.590 -0.194 0.755 -0.475 RESID 419 (V): 1.228 0.279 2.712 0.292 0.786 0.588 RESID 420 (D): 4.397 0.059 -0.242 0.704 -1.229 1.163 RESID 421 (S): -0.515 0.112 -0.178 0.549 0.102 -0.249 RESID 422 (G): 0.210 ----- 0.077 -0.401 ----- 0.363 RESID 423 (K): 1.151 -0.055 0.156 1.264 0.197 -0.520 RESID 424 (L): -0.473 0.018 0.376 1.017 4.642 -0.461 RESID 425 (P): ----- -0.128 -0.550 -1.264 -0.205 ----- RESID 426 (S): -3.307 -0.281 0.520 0.194 0.306 0.337 RESID 427 (S): -2.527 -0.186 0.312 -0.483 -0.596 -0.335 RESID 428 (L): -0.167 0.141 0.391 -0.251 0.179 -0.431 RESID 429 (L): 2.326 0.264 1.305 -0.995 1.121 -0.808 RESID 430 (S): -4.136 -0.167 -0.283 0.052 0.967 -0.890 RESID 431 (Y): 4.968 -0.156 -0.072 1.116 -0.219 2.462 RESID 432 (F): 0.397 -0.173 -1.410 0.132 2.356 -0.144 DATA CS_STAT_INFO N RMS: 2.427 ppm Count: 85 Average Difference: 0.006 +/- 2.441 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 82 Average Difference: 0.050 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 86 Average Difference: -0.173 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 0.946 ppm Count: 86 Average Difference: -0.378 +/- 0.872 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 82 Average Difference: -0.143 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 85 Average Difference: -0.075 +/- 0.571 ppm