For BMRB entry 19474: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 327 (H): HA 4.162 4.162 4.691 -0.529 RESID 327 (H): CA 55.462 55.462 54.992 0.470 RESID 327 (H): CB 31.790 31.790 30.097 1.693 RESID 328 (M): N 120.595 120.595 120.116 0.479 RESID 328 (M): HA 4.357 4.357 4.428 -0.071 RESID 328 (M): CA 55.551 55.551 54.982 0.569 RESID 328 (M): CB 32.034 32.034 31.061 0.973 RESID 328 (M): H 8.491 8.491 8.663 -0.172 RESID 329 (G): N 109.579 109.579 112.086 -2.507 RESID 329 (G): CA 45.429 45.429 45.130 0.299 RESID 329 (G): H 8.358 8.358 8.814 -0.456 RESID 330 (R): N 120.437 120.437 121.379 -0.942 RESID 330 (R): HA 4.359 4.359 4.593 -0.234 RESID 330 (R): CA 56.424 56.424 55.144 1.280 RESID 330 (R): CB 30.584 30.584 29.881 0.703 RESID 330 (R): H 8.189 8.189 8.240 -0.051 RESID 331 (I): N 122.393 122.393 123.889 -1.496 RESID 331 (I): HA 4.028 4.028 4.247 -0.219 RESID 331 (I): CA 62.026 62.026 60.979 1.047 RESID 331 (I): CB 38.286 38.286 37.657 0.629 RESID 331 (I): H 8.201 8.201 8.674 -0.473 RESID 332 (A): N 126.469 126.469 130.684 -4.215 RESID 332 (A): HA 4.226 4.226 4.698 -0.472 RESID 332 (A): CA 53.567 53.567 51.453 2.114 RESID 332 (A): CB 18.967 18.967 20.417 -1.450 RESID 332 (A): H 8.305 8.305 8.405 -0.100 RESID 333 (D): N 118.594 118.594 122.481 -3.887 RESID 333 (D): HA 4.576 4.576 4.672 -0.096 RESID 333 (D): CA 55.020 55.020 53.472 1.548 RESID 333 (D): CB 41.191 41.191 41.908 -0.717 RESID 333 (D): H 8.160 8.160 8.453 -0.293 RESID 334 (S): N 115.953 115.953 115.203 0.750 RESID 334 (S): HA 4.506 4.506 4.347 0.159 RESID 334 (S): CA 59.522 59.522 57.561 1.961 RESID 334 (S): CB 63.669 63.669 64.061 -0.392 RESID 334 (S): H 8.157 8.157 8.427 -0.270 RESID 336 (L): HA 4.607 4.607 4.621 -0.014 RESID 336 (L): CA 55.263 55.263 55.350 -0.087 RESID 336 (L): CB 42.602 42.602 42.262 0.340 RESID 337 (L): HA 3.480 3.480 3.649 -0.169 RESID 337 (L): CA 58.363 58.363 57.963 0.400 RESID 337 (L): CB 39.899 39.899 41.363 -1.464 RESID 338 (W): CB 28.045 28.045 27.901 0.144 RESID 339 (D): HA 4.034 4.034 3.799 0.235 RESID 339 (D): CA 56.618 56.618 57.183 -0.565 RESID 339 (D): CB 41.291 41.291 40.319 0.972 RESID 340 (Y): N 121.073 121.073 120.828 0.245 RESID 340 (Y): HA 3.962 3.962 4.201 -0.239 RESID 340 (Y): CA 61.929 61.929 61.518 0.411 RESID 340 (Y): CB 39.301 39.301 38.774 0.527 RESID 340 (Y): H 8.049 8.049 7.558 0.491 RESID 341 (V): N 115.321 115.321 119.412 -4.091 RESID 341 (V): HA 3.014 3.014 3.472 -0.458 RESID 341 (V): CA 66.922 66.922 66.785 0.137 RESID 341 (V): CB 30.840 30.840 30.904 -0.063 RESID 341 (V): H 8.315 8.315 8.262 0.053 RESID 342 (Y): N 118.969 118.969 120.671 -1.702 RESID 342 (Y): HA 3.664 3.664 3.929 -0.265 RESID 342 (Y): CA 62.788 62.788 61.924 0.864 RESID 342 (Y): CB 38.024 38.024 38.455 -0.431 RESID 342 (Y): H 7.734 7.734 8.104 -0.370 RESID 343 (Q): N 119.354 119.354 119.186 0.168 RESID 343 (Q): HA 3.858 3.858 3.824 0.034 RESID 343 (Q): CA 58.838 58.838 59.410 -0.572 RESID 343 (Q): CB 27.460 27.460 28.615 -1.155 RESID 343 (Q): H 8.266 8.266 8.438 -0.172 RESID 344 (L): N 121.449 121.449 118.701 2.748 RESID 344 (L): HA 3.628 3.628 3.893 -0.265 RESID 344 (L): CA 57.932 57.932 57.148 0.784 RESID 344 (L): CB 41.501 41.501 41.773 -0.272 RESID 344 (L): H 7.929 7.929 7.870 0.059 RESID 345 (L): N 116.896 116.896 118.678 -1.782 RESID 345 (L): HA 3.524 3.524 3.863 -0.339 RESID 345 (L): CA 56.453 56.453 57.694 -1.241 RESID 345 (L): CB 41.308 41.308 41.283 0.025 RESID 345 (L): H 7.512 7.512 8.091 -0.579 RESID 346 (S): N 112.500 112.500 114.578 -2.078 RESID 346 (S): HA 4.534 4.534 4.184 0.350 RESID 346 (S): CA 58.809 58.809 61.314 -2.505 RESID 346 (S): CB 63.942 63.942 63.260 0.682 RESID 346 (S): H 7.285 7.285 7.846 -0.561 RESID 347 (D): N 122.195 122.195 120.663 1.532 RESID 347 (D): HA 4.993 4.993 5.027 -0.034 RESID 347 (D): CA 52.727 52.727 53.641 -0.914 RESID 347 (D): CB 43.345 43.345 41.185 2.160 RESID 347 (D): H 7.359 7.359 7.668 -0.309 RESID 348 (S): N 120.262 120.262 114.422 5.840 RESID 348 (S): HA 4.381 4.381 4.370 0.011 RESID 348 (S): CA 61.189 61.189 60.276 0.913 RESID 348 (S): CB 63.235 63.235 64.579 -1.345 RESID 348 (S): H 8.746 8.746 7.974 0.772 RESID 349 (R): N 122.834 122.834 120.549 2.285 RESID 349 (R): HA 4.130 4.130 4.106 0.024 RESID 349 (R): CA 58.621 58.621 58.478 0.143 RESID 349 (R): CB 29.509 29.509 29.509 0.000 RESID 349 (R): H 8.648 8.648 8.509 0.139 RESID 350 (Y): N 116.420 116.420 114.276 2.144 RESID 350 (Y): HA 4.911 4.911 4.851 0.060 RESID 350 (Y): CA 58.799 58.799 57.050 1.750 RESID 350 (Y): CB 37.480 37.480 38.389 -0.909 RESID 350 (Y): H 8.326 8.326 8.148 0.178 RESID 351 (E): N 120.891 120.891 120.128 0.763 RESID 351 (E): HA 4.482 4.482 3.821 0.661 RESID 351 (E): CA 59.097 59.097 56.613 2.484 RESID 351 (E): CB 29.714 29.714 30.294 -0.580 RESID 351 (E): H 7.547 7.547 7.288 0.259 RESID 352 (N): N 114.663 114.663 115.810 -1.147 RESID 352 (N): HA 4.509 4.509 4.318 0.191 RESID 352 (N): CA 54.011 54.011 54.255 -0.244 RESID 352 (N): CB 36.703 36.703 37.255 -0.552 RESID 352 (N): H 8.686 8.686 8.489 0.197 RESID 353 (F): N 115.652 115.652 114.383 1.269 RESID 353 (F): HA 4.759 4.759 4.348 0.411 RESID 353 (F): CA 59.581 59.581 59.005 0.576 RESID 353 (F): CB 41.245 41.245 39.925 1.321 RESID 353 (F): H 8.590 8.590 7.992 0.598 RESID 354 (I): N 120.591 120.591 116.489 4.102 RESID 354 (I): HA 5.093 5.093 4.829 0.264 RESID 354 (I): CA 59.772 59.772 60.158 -0.386 RESID 354 (I): CB 40.528 40.528 41.454 -0.926 RESID 354 (I): H 8.449 8.449 7.503 0.946 RESID 355 (R): N 121.426 121.426 125.373 -3.947 RESID 355 (R): HA 4.934 4.934 4.686 0.248 RESID 355 (R): CA 54.393 54.393 53.592 0.802 RESID 355 (R): CB 33.530 33.530 32.970 0.560 RESID 355 (R): H 8.697 8.697 7.945 0.752 RESID 356 (W): N 122.075 122.075 120.635 1.440 RESID 356 (W): HA 4.915 4.915 4.741 0.174 RESID 356 (W): CA 58.010 58.010 57.525 0.485 RESID 356 (W): CB 30.323 30.323 29.618 0.705 RESID 356 (W): H 9.202 9.202 8.640 0.562 RESID 357 (E): N 125.590 125.590 124.923 0.667 RESID 357 (E): HA 4.684 4.684 4.389 0.295 RESID 357 (E): CA 56.880 56.880 57.422 -0.542 RESID 357 (E): CB 31.399 31.399 31.109 0.290 RESID 357 (E): H 9.567 9.567 8.555 1.012 RESID 358 (D): N 116.275 116.275 117.943 -1.668 RESID 358 (D): HA 4.781 4.781 4.819 -0.038 RESID 358 (D): CA 53.490 53.490 53.766 -0.276 RESID 358 (D): CB 41.817 41.817 42.537 -0.720 RESID 358 (D): H 7.850 7.850 8.407 -0.557 RESID 359 (K): N 127.765 127.765 126.472 1.293 RESID 359 (K): HA 3.197 3.197 3.830 -0.633 RESID 359 (K): CA 60.156 60.156 58.731 1.425 RESID 359 (K): CB 32.562 32.562 32.403 0.159 RESID 359 (K): H 9.271 9.271 8.692 0.579 RESID 360 (E): N 119.670 119.670 117.534 2.136 RESID 360 (E): HA 3.934 3.934 4.151 -0.217 RESID 360 (E): CA 59.544 59.544 58.362 1.182 RESID 360 (E): CB 28.865 28.865 29.731 -0.866 RESID 360 (E): H 8.385 8.385 8.296 0.089 RESID 361 (S): N 113.358 113.358 113.266 0.092 RESID 361 (S): HA 4.487 4.487 4.633 -0.146 RESID 361 (S): CA 58.758 58.758 58.947 -0.189 RESID 361 (S): CB 63.673 63.673 63.724 -0.051 RESID 361 (S): H 7.496 7.496 8.717 -1.221 RESID 362 (K): N 115.279 115.279 116.872 -1.593 RESID 362 (K): HA 3.908 3.908 4.342 -0.434 RESID 362 (K): CA 57.643 57.643 57.625 0.018 RESID 362 (K): CB 29.578 29.578 30.102 -0.524 RESID 362 (K): H 7.761 7.761 7.684 0.077 RESID 363 (I): N 118.435 118.435 119.288 -0.853 RESID 363 (I): HA 5.377 5.377 4.955 0.422 RESID 363 (I): CA 60.421 60.421 60.416 0.005 RESID 363 (I): CB 40.079 40.079 39.404 0.675 RESID 363 (I): H 8.296 8.296 8.318 -0.022 RESID 364 (F): N 128.365 128.365 124.590 3.775 RESID 364 (F): HA 5.606 5.606 5.308 0.298 RESID 364 (F): CA 55.081 55.081 55.039 0.042 RESID 364 (F): CB 43.894 43.894 42.447 1.447 RESID 364 (F): H 9.989 9.989 9.172 0.817 RESID 365 (R): N 120.939 120.939 122.116 -1.177 RESID 365 (R): HA 5.501 5.501 5.044 0.457 RESID 365 (R): CA 53.618 53.618 53.757 -0.139 RESID 365 (R): CB 36.405 36.405 34.370 2.034 RESID 365 (R): H 9.458 9.458 8.653 0.805 RESID 366 (I): N 125.518 125.518 127.751 -2.233 RESID 366 (I): HA 4.236 4.236 4.153 0.083 RESID 366 (I): CA 62.946 62.946 60.637 2.309 RESID 366 (I): CB 37.619 37.619 36.176 1.443 RESID 366 (I): H 8.683 8.683 8.206 0.477 RESID 367 (V): N 129.389 129.389 127.875 1.514 RESID 367 (V): HA 3.684 3.684 4.053 -0.369 RESID 367 (V): CA 64.127 64.127 64.480 -0.353 RESID 367 (V): CB 32.702 32.702 32.961 -0.259 RESID 367 (V): H 7.868 7.868 8.769 -0.901 RESID 368 (D): N 114.973 114.973 118.282 -3.309 RESID 368 (D): HA 5.241 5.241 5.052 0.189 RESID 368 (D): CA 50.192 50.192 51.242 -1.050 RESID 368 (D): CB 41.851 41.851 42.668 -0.817 RESID 368 (D): H 7.348 7.348 8.039 -0.691 RESID 369 (P): HA 3.837 3.837 4.178 -0.341 RESID 369 (P): CA 65.507 65.507 64.639 0.868 RESID 369 (P): CB 30.928 30.928 31.944 -1.016 RESID 370 (N): N 115.537 115.537 116.785 -1.248 RESID 370 (N): HA 4.595 4.595 4.510 0.085 RESID 370 (N): CA 56.285 56.285 57.198 -0.913 RESID 370 (N): CB 37.764 37.764 37.839 -0.075 RESID 370 (N): H 8.171 8.171 8.358 -0.187 RESID 371 (G): N 111.639 111.639 108.822 2.817 RESID 371 (G): CA 47.822 47.822 46.432 1.390 RESID 371 (G): H 8.658 8.658 9.020 -0.362 RESID 372 (L): N 123.095 123.095 122.487 0.608 RESID 372 (L): HA 4.055 4.055 3.903 0.152 RESID 372 (L): CA 57.877 57.877 57.601 0.276 RESID 372 (L): CB 41.994 41.994 41.578 0.416 RESID 372 (L): H 8.917 8.917 7.440 1.477 RESID 373 (A): N 120.002 120.002 120.656 -0.654 RESID 373 (A): HA 4.487 4.487 4.098 0.389 RESID 373 (A): CA 55.373 55.373 54.980 0.393 RESID 373 (A): CB 17.968 17.968 18.296 -0.328 RESID 373 (A): H 8.064 8.064 7.847 0.217 RESID 374 (R): N 118.150 118.150 120.043 -1.893 RESID 374 (R): HA 4.130 4.130 4.126 0.004 RESID 374 (R): CA 59.360 59.360 58.407 0.953 RESID 374 (R): CB 29.867 29.867 29.692 0.175 RESID 374 (R): H 7.743 7.743 8.102 -0.359 RESID 375 (L): N 121.647 121.647 119.664 1.983 RESID 375 (L): HA 4.021 4.021 4.062 -0.041 RESID 375 (L): CA 58.483 58.483 58.194 0.289 RESID 375 (L): CB 41.331 41.331 41.476 -0.145 RESID 375 (L): H 7.913 7.913 8.185 -0.272 RESID 376 (W): N 121.408 121.408 121.796 -0.388 RESID 376 (W): HA 4.385 4.385 4.153 0.232 RESID 376 (W): CA 58.924 58.924 59.924 -1.000 RESID 376 (W): CB 30.389 30.389 29.676 0.713 RESID 376 (W): H 8.578 8.578 8.026 0.552 RESID 377 (G): N 105.619 105.619 106.830 -1.211 RESID 377 (G): CA 47.861 47.861 47.243 0.618 RESID 377 (G): H 8.879 8.879 8.793 0.086 RESID 378 (N): N 119.908 119.908 120.110 -0.202 RESID 378 (N): HA 4.413 4.413 4.439 -0.026 RESID 378 (N): CA 55.959 55.959 56.229 -0.270 RESID 378 (N): CB 38.184 38.184 38.125 0.059 RESID 378 (N): H 8.207 8.207 8.566 -0.359 RESID 379 (H): N 121.917 121.917 119.322 2.595 RESID 379 (H): HA 4.161 4.161 4.367 -0.206 RESID 379 (H): CA 59.228 59.228 58.709 0.519 RESID 379 (H): CB 30.211 30.211 29.783 0.428 RESID 379 (H): H 8.217 8.217 8.347 -0.130 RESID 380 (K): N 115.282 115.282 116.897 -1.615 RESID 380 (K): HA 3.764 3.764 4.019 -0.255 RESID 380 (K): CA 53.883 53.883 55.418 -1.535 RESID 380 (K): CB 30.654 30.654 32.513 -1.859 RESID 380 (K): H 7.616 7.616 7.441 0.175 RESID 381 (N): N 116.851 116.851 118.021 -1.170 RESID 381 (N): HA 4.283 4.283 4.291 -0.008 RESID 381 (N): CA 54.166 54.166 54.069 0.097 RESID 381 (N): CB 37.232 37.232 37.297 -0.066 RESID 381 (N): H 7.751 7.751 7.751 -0.000 RESID 382 (R): N 117.725 117.725 117.937 -0.212 RESID 382 (R): HA 4.589 4.589 4.733 -0.144 RESID 382 (R): CA 55.444 55.444 54.517 0.927 RESID 382 (R): CB 31.659 31.659 33.002 -1.343 RESID 382 (R): H 8.497 8.497 8.198 0.299 RESID 383 (T): N 114.270 114.270 115.597 -1.327 RESID 383 (T): HA 4.222 4.222 4.392 -0.170 RESID 383 (T): CA 62.295 62.295 61.675 0.620 RESID 383 (T): CB 69.788 69.788 69.557 0.231 RESID 383 (T): H 8.290 8.290 8.315 -0.025 RESID 384 (N): N 119.081 119.081 119.335 -0.254 RESID 384 (N): HA 4.582 4.582 4.514 0.068 RESID 384 (N): CA 53.192 53.192 53.926 -0.734 RESID 384 (N): CB 37.579 37.579 38.188 -0.609 RESID 384 (N): H 8.516 8.516 8.635 -0.119 RESID 385 (M): N 119.786 119.786 122.297 -2.511 RESID 385 (M): HA 4.595 4.595 4.799 -0.204 RESID 385 (M): CA 55.083 55.083 54.450 0.633 RESID 385 (M): CB 30.817 30.817 34.940 -4.123 RESID 385 (M): H 8.131 8.131 8.168 -0.037 RESID 386 (T): N 113.835 113.835 119.487 -5.652 RESID 386 (T): HA 4.751 4.751 4.650 0.101 RESID 386 (T): CA 58.998 58.998 59.256 -0.258 RESID 386 (T): CB 72.307 72.307 70.969 1.337 RESID 386 (T): H 7.140 7.140 8.245 -1.105 RESID 387 (Y): N 123.576 123.576 123.853 -0.277 RESID 387 (Y): HA 4.127 4.127 4.199 -0.072 RESID 387 (Y): CA 62.608 62.608 60.972 1.636 RESID 387 (Y): CB 37.133 37.133 38.678 -1.544 RESID 387 (Y): H 9.762 9.762 9.152 0.610 RESID 388 (E): N 121.159 121.159 118.547 2.612 RESID 388 (E): HA 3.828 3.828 3.834 -0.006 RESID 388 (E): CA 60.433 60.433 59.366 1.067 RESID 388 (E): CB 28.845 28.845 29.179 -0.334 RESID 388 (E): H 8.902 8.902 7.876 1.026 RESID 389 (K): N 119.238 119.238 117.879 1.359 RESID 389 (K): HA 3.973 3.973 4.130 -0.157 RESID 389 (K): CA 59.921 59.921 57.788 2.133 RESID 389 (K): CB 33.160 33.160 32.200 0.960 RESID 389 (K): H 7.638 7.638 7.646 -0.008 RESID 390 (M): N 122.352 122.352 121.119 1.233 RESID 390 (M): HA 3.931 3.931 4.027 -0.096 RESID 390 (M): CA 59.490 59.490 58.698 0.792 RESID 390 (M): CB 33.173 33.173 32.422 0.751 RESID 390 (M): H 8.251 8.251 7.739 0.512 RESID 391 (S): N 114.418 114.418 114.562 -0.144 RESID 391 (S): HA 3.774 3.774 3.814 -0.040 RESID 391 (S): CA 61.565 61.565 61.937 -0.372 RESID 391 (S): CB 62.221 62.221 62.387 -0.166 RESID 391 (S): H 8.835 8.835 8.147 0.688 RESID 392 (R): N 122.156 122.156 120.299 1.857 RESID 392 (R): HA 3.949 3.949 4.080 -0.131 RESID 392 (R): CA 59.501 59.501 58.269 1.232 RESID 392 (R): CB 29.881 29.881 29.404 0.477 RESID 392 (R): H 7.438 7.438 7.496 -0.058 RESID 393 (A): N 122.416 122.416 122.568 -0.152 RESID 393 (A): HA 4.130 4.130 4.081 0.049 RESID 393 (A): CA 54.549 54.549 54.781 -0.232 RESID 393 (A): CB 18.281 18.281 18.427 -0.146 RESID 393 (A): H 7.302 7.302 7.608 -0.306 RESID 394 (L): N 117.697 117.697 119.175 -1.478 RESID 394 (L): HA 3.818 3.818 4.061 -0.243 RESID 394 (L): CA 57.674 57.674 57.007 0.667 RESID 394 (L): CB 41.374 41.374 40.296 1.078 RESID 394 (L): H 7.752 7.752 7.723 0.029 RESID 395 (R): N 116.406 116.406 118.659 -2.253 RESID 395 (R): CA 58.894 58.894 58.720 0.174 RESID 395 (R): CB 29.807 29.807 29.680 0.127 RESID 395 (R): H 7.586 7.586 7.938 -0.352 RESID 396 (H): N 119.567 119.567 118.286 1.281 RESID 396 (H): HA 4.375 4.375 4.290 0.085 RESID 396 (H): CA 59.395 59.395 60.000 -0.605 RESID 396 (H): CB 30.272 30.272 29.919 0.353 RESID 396 (H): H 7.416 7.416 7.595 -0.179 RESID 397 (Y): N 115.372 115.372 116.780 -1.408 RESID 397 (Y): HA 4.389 4.389 4.158 0.231 RESID 397 (Y): CA 59.093 59.093 61.595 -2.502 RESID 397 (Y): CB 36.982 36.982 37.812 -0.830 RESID 397 (Y): H 7.474 7.474 7.243 0.231 RESID 398 (Y): N 122.029 122.029 119.296 2.733 RESID 398 (Y): HA 5.376 5.376 4.766 0.610 RESID 398 (Y): CA 57.979 57.979 59.044 -1.065 RESID 398 (Y): CB 36.767 36.767 37.627 -0.860 RESID 398 (Y): H 8.135 8.135 7.968 0.167 RESID 399 (K): N 121.044 121.044 118.870 2.174 RESID 399 (K): HA 4.145 4.145 4.083 0.062 RESID 399 (K): CA 58.758 58.758 58.936 -0.178 RESID 399 (K): CB 31.923 31.923 32.135 -0.212 RESID 399 (K): H 7.834 7.834 7.596 0.238 RESID 400 (L): N 116.263 116.263 117.442 -1.179 RESID 400 (L): HA 4.297 4.297 4.292 0.005 RESID 400 (L): CA 54.576 54.576 54.375 0.201 RESID 400 (L): CB 42.891 42.891 41.683 1.208 RESID 400 (L): H 7.170 7.170 7.459 -0.289 RESID 401 (N): N 115.087 115.087 115.327 -0.240 RESID 401 (N): HA 4.338 4.338 4.462 -0.124 RESID 401 (N): CA 54.585 54.585 54.504 0.081 RESID 401 (N): CB 37.123 37.123 36.862 0.261 RESID 401 (N): H 8.030 8.030 8.016 0.014 RESID 402 (I): N 114.032 114.032 115.747 -1.715 RESID 402 (I): HA 4.014 4.014 4.173 -0.159 RESID 402 (I): CA 63.796 63.796 63.529 0.267 RESID 402 (I): CB 40.174 40.174 39.582 0.592 RESID 402 (I): H 7.952 7.952 8.388 -0.436 RESID 403 (I): N 116.659 116.659 118.993 -2.334 RESID 403 (I): HA 5.098 5.098 4.797 0.301 RESID 403 (I): CA 59.065 59.065 58.791 0.274 RESID 403 (I): CB 43.348 43.348 38.350 4.998 RESID 403 (I): H 7.045 7.045 7.480 -0.435 RESID 404 (R): N 123.081 123.081 126.777 -3.696 RESID 404 (R): HA 4.743 4.743 4.733 0.010 RESID 404 (R): CA 54.266 54.266 55.000 -0.734 RESID 404 (R): CB 34.517 34.517 34.074 0.443 RESID 404 (R): H 8.921 8.921 9.152 -0.231 RESID 405 (K): N 125.572 125.572 123.789 1.783 RESID 405 (K): HA 4.104 4.104 4.689 -0.585 RESID 405 (K): CA 56.495 56.495 55.129 1.366 RESID 405 (K): CB 32.578 32.578 33.056 -0.478 RESID 405 (K): H 8.429 8.429 8.475 -0.046 RESID 406 (E): N 128.191 128.191 125.215 2.976 RESID 406 (E): HA 4.470 4.470 4.371 0.099 RESID 406 (E): CA 53.728 53.728 53.668 0.060 RESID 406 (E): CB 29.630 29.630 29.025 0.605 RESID 406 (E): H 8.036 8.036 8.215 -0.179 RESID 407 (P): HA 4.307 4.307 4.187 0.120 RESID 407 (P): CA 63.372 63.372 64.674 -1.302 RESID 407 (P): CB 31.977 31.977 31.357 0.620 RESID 408 (G): N 109.685 109.685 111.807 -2.122 RESID 408 (G): CA 45.324 45.324 44.809 0.516 RESID 408 (G): H 8.586 8.586 8.513 0.073 RESID 409 (Q): N 116.861 116.861 121.546 -4.685 RESID 409 (Q): HA 4.499 4.499 4.530 -0.031 RESID 409 (Q): CA 54.489 54.489 54.642 -0.153 RESID 409 (Q): CB 30.954 30.954 30.114 0.840 RESID 409 (Q): H 7.664 7.664 8.126 -0.462 RESID 410 (R): N 120.355 120.355 122.630 -2.275 RESID 410 (R): HA 4.287 4.287 4.168 0.119 RESID 410 (R): CA 56.796 56.796 57.474 -0.678 RESID 410 (R): CB 31.325 31.325 30.399 0.926 RESID 410 (R): H 8.292 8.292 8.511 -0.219 RESID 411 (L): N 119.399 119.399 120.194 -0.795 RESID 411 (L): HA 4.088 4.088 4.363 -0.275 RESID 411 (L): CA 54.972 54.972 53.973 0.999 RESID 411 (L): CB 40.084 40.084 42.674 -2.590 RESID 411 (L): H 8.514 8.514 7.547 0.967 RESID 412 (L): N 119.273 119.273 119.099 0.174 RESID 412 (L): HA 5.076 5.076 4.562 0.514 RESID 412 (L): CA 53.092 53.092 53.744 -0.652 RESID 412 (L): CB 45.371 45.371 42.091 3.280 RESID 412 (L): H 6.801 6.801 7.107 -0.306 RESID 413 (F): N 122.124 122.124 122.474 -0.350 RESID 413 (F): HA 4.875 4.875 5.329 -0.454 RESID 413 (F): CA 55.828 55.828 55.652 0.176 RESID 413 (F): CB 44.513 44.513 42.041 2.472 RESID 413 (F): H 8.680 8.680 8.794 -0.114 RESID 414 (R): N 119.572 119.572 121.702 -2.130 RESID 414 (R): HA 5.595 5.595 5.300 0.295 RESID 414 (R): CA 54.215 54.215 53.762 0.453 RESID 414 (R): CB 35.850 35.850 34.528 1.322 RESID 414 (R): H 9.129 9.129 8.983 0.146 RESID 415 (F): N 124.506 124.506 126.105 -1.599 RESID 415 (F): HA 5.079 5.079 5.073 0.006 RESID 415 (F): CA 59.283 59.283 58.947 0.336 RESID 415 (F): CB 40.630 40.630 39.276 1.354 RESID 415 (F): H 9.047 9.047 9.205 -0.158 RESID 416 (M): N 121.289 121.289 125.319 -4.030 RESID 416 (M): HA 4.641 4.641 4.489 0.152 RESID 416 (M): CA 54.830 54.830 57.721 -2.890 RESID 416 (M): CB 31.469 31.469 34.049 -2.580 RESID 416 (M): H 8.659 8.659 8.792 -0.133 RESID 417 (K): N 117.682 117.682 119.868 -2.186 RESID 417 (K): HA 4.847 4.847 4.388 0.459 RESID 417 (K): CA 54.609 54.609 56.195 -1.586 RESID 417 (K): CB 37.575 37.575 34.062 3.513 RESID 417 (K): H 7.665 7.665 7.567 0.098 RESID 418 (T): N 112.821 112.821 118.716 -5.895 RESID 418 (T): HA 4.396 4.396 4.744 -0.348 RESID 418 (T): CA 59.533 59.533 57.627 1.906 RESID 418 (T): CB 68.060 68.060 70.188 -2.128 RESID 418 (T): H 8.691 8.691 8.175 0.516 RESID 419 (P): HA 3.844 3.844 4.281 -0.437 RESID 419 (P): CA 65.323 65.323 64.537 0.786 RESID 419 (P): CB 31.576 31.576 31.698 -0.122 RESID 420 (D): N 115.069 115.069 119.841 -4.772 RESID 420 (D): HA 4.322 4.322 4.249 0.073 RESID 420 (D): CA 56.168 56.168 58.066 -1.898 RESID 420 (D): CB 40.514 40.514 40.122 0.392 RESID 420 (D): H 8.009 8.009 7.850 0.159 RESID 421 (E): N 119.985 119.985 118.892 1.093 RESID 421 (E): HA 4.026 4.026 3.995 0.031 RESID 421 (E): CA 58.203 58.203 58.925 -0.722 RESID 421 (E): CB 30.432 30.432 29.563 0.869 RESID 421 (E): H 7.734 7.734 7.670 0.064 RESID 422 (I): N 120.395 120.395 119.522 0.873 RESID 422 (I): HA 3.718 3.718 3.836 -0.118 RESID 422 (I): CA 63.492 63.492 63.164 0.328 RESID 422 (I): CB 38.128 38.128 37.340 0.787 RESID 422 (I): H 7.935 7.935 7.605 0.330 RESID 423 (M): N 119.942 119.942 119.459 0.483 RESID 423 (M): HA 4.414 4.414 4.170 0.244 RESID 423 (M): CA 56.549 56.549 58.406 -1.857 RESID 423 (M): CB 32.529 32.529 32.336 0.193 RESID 423 (M): H 8.275 8.275 8.030 0.245 RESID 424 (S): N 114.612 114.612 113.275 1.337 RESID 424 (S): HA 4.451 4.451 4.532 -0.081 RESID 424 (S): CA 58.975 58.975 58.047 0.928 RESID 424 (S): CB 64.057 64.057 63.127 0.930 RESID 424 (S): H 7.924 7.924 8.165 -0.241 RESID 425 (G): N 110.795 110.795 109.123 1.672 RESID 425 (G): CA 45.853 45.853 45.024 0.829 RESID 425 (G): H 8.107 8.107 7.201 0.906 N HA C CA CB H RESID 328 (M): 0.479 -0.071 ----- 0.569 0.973 -0.172 RESID 329 (G): -2.507 ----- ----- 0.299 ----- -0.456 RESID 330 (R): -0.942 -0.234 ----- 1.280 0.703 -0.051 RESID 331 (I): -1.496 -0.219 ----- 1.047 0.629 -0.473 RESID 332 (A): -4.215 -0.472 ----- 2.114 -1.450 -0.100 RESID 333 (D): -3.887 -0.096 ----- 1.548 -0.717 -0.293 RESID 334 (S): 0.750 0.159 ----- 1.961 -0.392 -0.270 RESID 336 (L): ----- -0.014 ----- -0.087 0.340 ----- RESID 337 (L): ----- -0.169 ----- 0.400 -1.464 ----- RESID 338 (W): ----- ----- ----- ----- 0.144 ----- RESID 339 (D): ----- 0.235 ----- -0.565 0.972 ----- RESID 340 (Y): 0.245 -0.239 ----- 0.411 0.527 0.491 RESID 341 (V): -4.091 -0.458 ----- 0.137 -0.063 0.053 RESID 342 (Y): -1.702 -0.265 ----- 0.864 -0.431 -0.370 RESID 343 (Q): 0.168 0.034 ----- -0.572 -1.155 -0.172 RESID 344 (L): 2.748 -0.265 ----- 0.784 -0.272 0.059 RESID 345 (L): -1.782 -0.339 ----- -1.241 0.025 -0.579 RESID 346 (S): -2.078 0.350 ----- -2.505 0.682 -0.561 RESID 347 (D): 1.532 -0.034 ----- -0.914 2.160 -0.309 RESID 348 (S): 5.840 0.011 ----- 0.913 -1.345 0.772 RESID 349 (R): 2.285 0.024 ----- 0.143 0.000 0.139 RESID 350 (Y): 2.144 0.060 ----- 1.750 -0.909 0.178 RESID 351 (E): 0.763 0.661 ----- 2.484 -0.580 0.259 RESID 352 (N): -1.147 0.191 ----- -0.244 -0.552 0.197 RESID 353 (F): 1.269 0.411 ----- 0.576 1.321 0.598 RESID 354 (I): 4.102 0.264 ----- -0.386 -0.926 0.946 RESID 355 (R): -3.947 0.248 ----- 0.802 0.560 0.752 RESID 356 (W): 1.440 0.174 ----- 0.485 0.705 0.562 RESID 357 (E): 0.667 0.295 ----- -0.542 0.290 1.012 RESID 358 (D): -1.668 -0.038 ----- -0.276 -0.720 -0.557 RESID 359 (K): 1.293 -0.633 ----- 1.425 0.159 0.579 RESID 360 (E): 2.136 -0.217 ----- 1.182 -0.866 0.089 RESID 361 (S): 0.092 -0.146 ----- -0.189 -0.051 -1.221 RESID 362 (K): -1.593 -0.434 ----- 0.018 -0.524 0.077 RESID 363 (I): -0.853 0.422 ----- 0.005 0.675 -0.022 RESID 364 (F): 3.775 0.298 ----- 0.042 1.447 0.817 RESID 365 (R): -1.177 0.457 ----- -0.139 2.034 0.805 RESID 366 (I): -2.233 0.083 ----- 2.309 1.443 0.477 RESID 367 (V): 1.514 -0.369 ----- -0.353 -0.259 -0.901 RESID 368 (D): -3.309 0.189 ----- -1.050 -0.817 -0.691 RESID 369 (P): ----- -0.341 ----- 0.868 -1.016 ----- RESID 370 (N): -1.248 0.085 ----- -0.913 -0.075 -0.187 RESID 371 (G): 2.817 ----- ----- 1.390 ----- -0.362 RESID 372 (L): 0.608 0.152 ----- 0.276 0.416 1.477 RESID 373 (A): -0.654 0.389 ----- 0.393 -0.328 0.217 RESID 374 (R): -1.893 0.004 ----- 0.953 0.175 -0.359 RESID 375 (L): 1.983 -0.041 ----- 0.289 -0.145 -0.272 RESID 376 (W): -0.388 0.232 ----- -1.000 0.713 0.552 RESID 377 (G): -1.211 ----- ----- 0.618 ----- 0.086 RESID 378 (N): -0.202 -0.026 ----- -0.270 0.059 -0.359 RESID 379 (H): 2.595 -0.206 ----- 0.519 0.428 -0.130 RESID 380 (K): -1.615 -0.255 ----- -1.535 -1.859 0.175 RESID 381 (N): -1.170 -0.008 ----- 0.097 -0.066 -0.000 RESID 382 (R): -0.212 -0.144 ----- 0.927 -1.343 0.299 RESID 383 (T): -1.327 -0.170 ----- 0.620 0.231 -0.025 RESID 384 (N): -0.254 0.068 ----- -0.734 -0.609 -0.119 RESID 385 (M): -2.511 -0.204 ----- 0.633 -4.123 -0.037 RESID 386 (T): -5.652 0.101 ----- -0.258 1.337 -1.105 RESID 387 (Y): -0.277 -0.072 ----- 1.636 -1.544 0.610 RESID 388 (E): 2.612 -0.006 ----- 1.067 -0.334 1.026 RESID 389 (K): 1.359 -0.157 ----- 2.133 0.960 -0.008 RESID 390 (M): 1.233 -0.096 ----- 0.792 0.751 0.512 RESID 391 (S): -0.144 -0.040 ----- -0.372 -0.166 0.688 RESID 392 (R): 1.857 -0.131 ----- 1.232 0.477 -0.058 RESID 393 (A): -0.152 0.049 ----- -0.232 -0.146 -0.306 RESID 394 (L): -1.478 -0.243 ----- 0.667 1.078 0.029 RESID 395 (R): -2.253 ----- ----- 0.174 0.127 -0.352 RESID 396 (H): 1.281 0.085 ----- -0.605 0.353 -0.179 RESID 397 (Y): -1.408 0.231 ----- -2.502 -0.830 0.231 RESID 398 (Y): 2.733 0.610 ----- -1.065 -0.860 0.167 RESID 399 (K): 2.174 0.062 ----- -0.178 -0.212 0.238 RESID 400 (L): -1.179 0.005 ----- 0.201 1.208 -0.289 RESID 401 (N): -0.240 -0.124 ----- 0.081 0.261 0.014 RESID 402 (I): -1.715 -0.159 ----- 0.267 0.592 -0.436 RESID 403 (I): -2.334 0.301 ----- 0.274 4.998 -0.435 RESID 404 (R): -3.696 0.010 ----- -0.734 0.443 -0.231 RESID 405 (K): 1.783 -0.585 ----- 1.366 -0.478 -0.046 RESID 406 (E): 2.976 0.099 ----- 0.060 0.605 -0.179 RESID 407 (P): ----- 0.120 ----- -1.302 0.620 ----- RESID 408 (G): -2.122 ----- ----- 0.516 ----- 0.073 RESID 409 (Q): -4.685 -0.031 ----- -0.153 0.840 -0.462 RESID 410 (R): -2.275 0.119 ----- -0.678 0.926 -0.219 RESID 411 (L): -0.795 -0.275 ----- 0.999 -2.590 0.967 RESID 412 (L): 0.174 0.514 ----- -0.652 3.280 -0.306 RESID 413 (F): -0.350 -0.454 ----- 0.176 2.472 -0.114 RESID 414 (R): -2.130 0.295 ----- 0.453 1.322 0.146 RESID 415 (F): -1.599 0.006 ----- 0.336 1.354 -0.158 RESID 416 (M): -4.030 0.152 ----- -2.890 -2.580 -0.133 RESID 417 (K): -2.186 0.459 ----- -1.586 3.513 0.098 RESID 418 (T): -5.895 -0.348 ----- 1.906 -2.128 0.516 RESID 419 (P): ----- -0.437 ----- 0.786 -0.122 ----- RESID 420 (D): -4.772 0.073 ----- -1.898 0.392 0.159 RESID 421 (E): 1.093 0.031 ----- -0.722 0.869 0.064 RESID 422 (I): 0.873 -0.118 ----- 0.328 0.787 0.330 RESID 423 (M): 0.483 0.244 ----- -1.857 0.193 0.245 RESID 424 (S): 1.337 -0.081 ----- 0.928 0.930 -0.241 RESID 425 (G): 1.672 ----- ----- 0.829 ----- 0.906 DATA CS_STAT_INFO N RMS: 2.300 ppm Count: 90 Average Difference: 0.420 +/- 2.274 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 101 Average Difference: -0.015 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 97 Average Difference: -0.182 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 93 Average Difference: -0.163 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 90 Average Difference: -0.049 +/- 0.482 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 327 (H): HA 4.162 4.162 4.763 -0.601 RESID 327 (H): CA 55.462 55.462 54.770 0.692 RESID 327 (H): CB 31.790 31.790 30.042 1.748 RESID 328 (M): N 120.595 120.595 120.466 0.129 RESID 328 (M): HA 4.357 4.357 4.429 -0.072 RESID 328 (M): CA 55.551 55.551 54.895 0.656 RESID 328 (M): CB 32.034 32.034 30.884 1.150 RESID 328 (M): H 8.491 8.491 8.605 -0.114 RESID 329 (G): N 109.579 109.579 109.809 -0.230 RESID 329 (G): CA 45.429 45.429 45.009 0.420 RESID 329 (G): H 8.358 8.358 8.434 -0.076 RESID 330 (R): N 120.437 120.437 122.043 -1.606 RESID 330 (R): HA 4.359 4.359 4.358 0.001 RESID 330 (R): CA 56.424 56.424 55.934 0.491 RESID 330 (R): CB 30.584 30.584 28.709 1.875 RESID 330 (R): H 8.189 8.189 8.173 0.016 RESID 331 (I): N 122.393 122.393 125.690 -3.297 RESID 331 (I): HA 4.028 4.028 4.275 -0.247 RESID 331 (I): CA 62.026 62.026 59.728 2.297 RESID 331 (I): CB 38.286 38.286 36.704 1.582 RESID 331 (I): H 8.201 8.201 8.079 0.122 RESID 332 (A): N 126.469 126.469 131.037 -4.568 RESID 332 (A): HA 4.226 4.226 4.531 -0.305 RESID 332 (A): CA 53.567 53.567 51.116 2.451 RESID 332 (A): CB 18.967 18.967 20.179 -1.212 RESID 332 (A): H 8.305 8.305 8.207 0.098 RESID 333 (D): N 118.594 118.594 119.973 -1.379 RESID 333 (D): HA 4.576 4.576 4.634 -0.058 RESID 333 (D): CA 55.020 55.020 55.544 -0.524 RESID 333 (D): CB 41.191 41.191 40.406 0.785 RESID 333 (D): H 8.160 8.160 8.494 -0.334 RESID 334 (S): N 115.953 115.953 118.340 -2.387 RESID 334 (S): HA 4.506 4.506 4.714 -0.208 RESID 334 (S): CA 59.522 59.522 59.422 0.100 RESID 334 (S): CB 63.669 63.669 65.064 -1.395 RESID 334 (S): H 8.157 8.157 8.201 -0.044 RESID 336 (L): HA 4.607 4.607 4.446 0.161 RESID 336 (L): CA 55.263 55.263 56.209 -0.946 RESID 336 (L): CB 42.602 42.602 41.431 1.171 RESID 337 (L): HA 3.480 3.480 3.487 -0.007 RESID 337 (L): CA 58.363 58.363 57.116 1.247 RESID 337 (L): CB 39.899 39.899 41.644 -1.745 RESID 338 (W): CB 28.045 28.045 27.986 0.059 RESID 339 (D): HA 4.034 4.034 3.708 0.326 RESID 339 (D): CA 56.618 56.618 57.218 -0.599 RESID 339 (D): CB 41.291 41.291 39.970 1.321 RESID 340 (Y): N 121.073 121.073 119.468 1.605 RESID 340 (Y): HA 3.962 3.962 4.076 -0.114 RESID 340 (Y): CA 61.929 61.929 61.557 0.372 RESID 340 (Y): CB 39.301 39.301 38.516 0.785 RESID 340 (Y): H 8.049 8.049 7.299 0.750 RESID 341 (V): N 115.321 115.321 119.384 -4.063 RESID 341 (V): HA 3.014 3.014 3.356 -0.342 RESID 341 (V): CA 66.922 66.922 66.836 0.086 RESID 341 (V): CB 30.840 30.840 31.586 -0.746 RESID 341 (V): H 8.315 8.315 8.085 0.230 RESID 342 (Y): N 118.969 118.969 120.570 -1.601 RESID 342 (Y): HA 3.664 3.664 3.903 -0.239 RESID 342 (Y): CA 62.788 62.788 62.126 0.662 RESID 342 (Y): CB 38.024 38.024 38.450 -0.426 RESID 342 (Y): H 7.734 7.734 8.547 -0.813 RESID 343 (Q): N 119.354 119.354 118.638 0.716 RESID 343 (Q): HA 3.858 3.858 3.964 -0.106 RESID 343 (Q): CA 58.838 58.838 59.033 -0.195 RESID 343 (Q): CB 27.460 27.460 27.985 -0.525 RESID 343 (Q): H 8.266 8.266 7.901 0.365 RESID 344 (L): N 121.449 121.449 120.161 1.288 RESID 344 (L): HA 3.628 3.628 4.052 -0.424 RESID 344 (L): CA 57.932 57.932 57.207 0.725 RESID 344 (L): CB 41.501 41.501 41.569 -0.068 RESID 344 (L): H 7.929 7.929 7.472 0.457 RESID 345 (L): N 116.896 116.896 119.345 -2.449 RESID 345 (L): HA 3.524 3.524 3.889 -0.365 RESID 345 (L): CA 56.453 56.453 57.445 -0.992 RESID 345 (L): CB 41.308 41.308 41.148 0.160 RESID 345 (L): H 7.512 7.512 8.242 -0.730 RESID 346 (S): N 112.500 112.500 112.965 -0.465 RESID 346 (S): HA 4.534 4.534 4.369 0.165 RESID 346 (S): CA 58.809 58.809 60.504 -1.695 RESID 346 (S): CB 63.942 63.942 63.824 0.118 RESID 346 (S): H 7.285 7.285 7.695 -0.410 RESID 347 (D): N 122.195 122.195 121.097 1.098 RESID 347 (D): HA 4.993 4.993 4.876 0.117 RESID 347 (D): CA 52.727 52.727 53.778 -1.051 RESID 347 (D): CB 43.345 43.345 41.581 1.764 RESID 347 (D): H 7.359 7.359 7.949 -0.590 RESID 348 (S): N 120.262 120.262 120.882 -0.620 RESID 348 (S): HA 4.381 4.381 4.591 -0.210 RESID 348 (S): CA 61.189 61.189 58.836 2.353 RESID 348 (S): CB 63.235 63.235 63.941 -0.706 RESID 348 (S): H 8.746 8.746 8.768 -0.022 RESID 349 (R): N 122.834 122.834 122.348 0.486 RESID 349 (R): HA 4.130 4.130 4.080 0.050 RESID 349 (R): CA 58.621 58.621 59.033 -0.412 RESID 349 (R): CB 29.509 29.509 29.433 0.076 RESID 349 (R): H 8.648 8.648 8.319 0.329 RESID 350 (Y): N 116.420 116.420 113.481 2.939 RESID 350 (Y): HA 4.911 4.911 4.745 0.166 RESID 350 (Y): CA 58.799 58.799 57.162 1.637 RESID 350 (Y): CB 37.480 37.480 38.435 -0.955 RESID 350 (Y): H 8.326 8.326 8.060 0.266 RESID 351 (E): N 120.891 120.891 119.979 0.912 RESID 351 (E): HA 4.482 4.482 3.914 0.568 RESID 351 (E): CA 59.097 59.097 56.436 2.661 RESID 351 (E): CB 29.714 29.714 30.341 -0.627 RESID 351 (E): H 7.547 7.547 7.281 0.266 RESID 352 (N): N 114.663 114.663 115.443 -0.780 RESID 352 (N): HA 4.509 4.509 4.333 0.176 RESID 352 (N): CA 54.011 54.011 54.573 -0.562 RESID 352 (N): CB 36.703 36.703 37.705 -1.002 RESID 352 (N): H 8.686 8.686 8.353 0.333 RESID 353 (F): N 115.652 115.652 114.736 0.916 RESID 353 (F): HA 4.759 4.759 4.438 0.321 RESID 353 (F): CA 59.581 59.581 58.963 0.618 RESID 353 (F): CB 41.245 41.245 40.175 1.070 RESID 353 (F): H 8.590 8.590 7.961 0.629 RESID 354 (I): N 120.591 120.591 117.490 3.101 RESID 354 (I): HA 5.093 5.093 4.855 0.238 RESID 354 (I): CA 59.772 59.772 60.170 -0.398 RESID 354 (I): CB 40.528 40.528 41.368 -0.840 RESID 354 (I): H 8.449 8.449 7.403 1.046 RESID 355 (R): N 121.426 121.426 125.651 -4.225 RESID 355 (R): HA 4.934 4.934 4.689 0.245 RESID 355 (R): CA 54.393 54.393 53.413 0.980 RESID 355 (R): CB 33.530 33.530 32.734 0.796 RESID 355 (R): H 8.697 8.697 7.861 0.836 RESID 356 (W): N 122.075 122.075 120.348 1.727 RESID 356 (W): HA 4.915 4.915 4.894 0.021 RESID 356 (W): CA 58.010 58.010 57.509 0.501 RESID 356 (W): CB 30.323 30.323 29.520 0.803 RESID 356 (W): H 9.202 9.202 8.686 0.516 RESID 357 (E): N 125.590 125.590 123.670 1.920 RESID 357 (E): HA 4.684 4.684 4.403 0.281 RESID 357 (E): CA 56.880 56.880 58.023 -1.143 RESID 357 (E): CB 31.399 31.399 31.000 0.399 RESID 357 (E): H 9.567 9.567 8.643 0.924 RESID 358 (D): N 116.275 116.275 118.914 -2.639 RESID 358 (D): HA 4.781 4.781 4.837 -0.056 RESID 358 (D): CA 53.490 53.490 53.783 -0.293 RESID 358 (D): CB 41.817 41.817 42.313 -0.496 RESID 358 (D): H 7.850 7.850 8.318 -0.468 RESID 359 (K): N 127.765 127.765 126.420 1.345 RESID 359 (K): HA 3.197 3.197 3.200 -0.003 RESID 359 (K): CA 60.156 60.156 58.706 1.450 RESID 359 (K): CB 32.562 32.562 32.106 0.456 RESID 359 (K): H 9.271 9.271 8.706 0.565 RESID 360 (E): N 119.670 119.670 117.911 1.759 RESID 360 (E): HA 3.934 3.934 4.053 -0.119 RESID 360 (E): CA 59.544 59.544 58.604 0.940 RESID 360 (E): CB 28.865 28.865 29.688 -0.823 RESID 360 (E): H 8.385 8.385 8.101 0.284 RESID 361 (S): N 113.358 113.358 112.396 0.962 RESID 361 (S): HA 4.487 4.487 4.586 -0.099 RESID 361 (S): CA 58.758 58.758 58.644 0.114 RESID 361 (S): CB 63.673 63.673 63.542 0.131 RESID 361 (S): H 7.496 7.496 8.471 -0.975 RESID 362 (K): N 115.279 115.279 116.911 -1.632 RESID 362 (K): HA 3.908 3.908 4.231 -0.323 RESID 362 (K): CA 57.643 57.643 57.691 -0.048 RESID 362 (K): CB 29.578 29.578 29.711 -0.133 RESID 362 (K): H 7.761 7.761 7.579 0.182 RESID 363 (I): N 118.435 118.435 119.118 -0.683 RESID 363 (I): HA 5.377 5.377 4.712 0.665 RESID 363 (I): CA 60.421 60.421 60.527 -0.106 RESID 363 (I): CB 40.079 40.079 39.651 0.428 RESID 363 (I): H 8.296 8.296 8.531 -0.235 RESID 364 (F): N 128.365 128.365 124.694 3.671 RESID 364 (F): HA 5.606 5.606 5.398 0.208 RESID 364 (F): CA 55.081 55.081 55.054 0.027 RESID 364 (F): CB 43.894 43.894 42.645 1.249 RESID 364 (F): H 9.989 9.989 8.507 1.482 RESID 365 (R): N 120.939 120.939 121.537 -0.598 RESID 365 (R): HA 5.501 5.501 4.943 0.558 RESID 365 (R): CA 53.618 53.618 53.749 -0.132 RESID 365 (R): CB 36.405 36.405 34.346 2.059 RESID 365 (R): H 9.458 9.458 8.798 0.660 RESID 366 (I): N 125.518 125.518 127.335 -1.817 RESID 366 (I): HA 4.236 4.236 4.114 0.122 RESID 366 (I): CA 62.946 62.946 61.346 1.599 RESID 366 (I): CB 37.619 37.619 36.044 1.575 RESID 366 (I): H 8.683 8.683 8.784 -0.101 RESID 367 (V): N 129.389 129.389 125.756 3.633 RESID 367 (V): HA 3.684 3.684 4.118 -0.434 RESID 367 (V): CA 64.127 64.127 64.127 0.000 RESID 367 (V): CB 32.702 32.702 32.394 0.308 RESID 367 (V): H 7.868 7.868 8.489 -0.621 RESID 368 (D): N 114.973 114.973 119.567 -4.594 RESID 368 (D): HA 5.241 5.241 5.057 0.184 RESID 368 (D): CA 50.192 50.192 51.341 -1.149 RESID 368 (D): CB 41.851 41.851 43.502 -1.651 RESID 368 (D): H 7.348 7.348 8.149 -0.800 RESID 369 (P): HA 3.837 3.837 4.461 -0.624 RESID 369 (P): CA 65.507 65.507 64.871 0.636 RESID 369 (P): CB 30.928 30.928 32.327 -1.399 RESID 370 (N): N 115.537 115.537 117.212 -1.675 RESID 370 (N): HA 4.595 4.595 4.493 0.102 RESID 370 (N): CA 56.285 56.285 57.069 -0.784 RESID 370 (N): CB 37.764 37.764 37.993 -0.229 RESID 370 (N): H 8.171 8.171 8.022 0.149 RESID 371 (G): N 111.639 111.639 108.974 2.665 RESID 371 (G): CA 47.822 47.822 46.634 1.188 RESID 371 (G): H 8.658 8.658 9.065 -0.407 RESID 372 (L): N 123.095 123.095 122.650 0.445 RESID 372 (L): HA 4.055 4.055 3.980 0.075 RESID 372 (L): CA 57.877 57.877 57.544 0.333 RESID 372 (L): CB 41.994 41.994 41.776 0.218 RESID 372 (L): H 8.917 8.917 7.498 1.419 RESID 373 (A): N 120.002 120.002 121.241 -1.239 RESID 373 (A): HA 4.487 4.487 4.067 0.420 RESID 373 (A): CA 55.373 55.373 55.049 0.324 RESID 373 (A): CB 17.968 17.968 18.211 -0.243 RESID 373 (A): H 8.064 8.064 7.880 0.184 RESID 374 (R): N 118.150 118.150 119.504 -1.354 RESID 374 (R): HA 4.130 4.130 4.059 0.071 RESID 374 (R): CA 59.360 59.360 58.688 0.672 RESID 374 (R): CB 29.867 29.867 29.872 -0.005 RESID 374 (R): H 7.743 7.743 7.977 -0.234 RESID 375 (L): N 121.647 121.647 119.549 2.098 RESID 375 (L): HA 4.021 4.021 4.046 -0.025 RESID 375 (L): CA 58.483 58.483 57.831 0.652 RESID 375 (L): CB 41.331 41.331 41.646 -0.315 RESID 375 (L): H 7.913 7.913 7.707 0.206 RESID 376 (W): N 121.408 121.408 121.270 0.138 RESID 376 (W): HA 4.385 4.385 3.856 0.529 RESID 376 (W): CA 58.924 58.924 59.005 -0.081 RESID 376 (W): CB 30.389 30.389 29.732 0.657 RESID 376 (W): H 8.578 8.578 8.229 0.349 RESID 377 (G): N 105.619 105.619 106.625 -1.006 RESID 377 (G): CA 47.861 47.861 47.240 0.621 RESID 377 (G): H 8.879 8.879 8.280 0.599 RESID 378 (N): N 119.908 119.908 119.892 0.016 RESID 378 (N): HA 4.413 4.413 4.402 0.011 RESID 378 (N): CA 55.959 55.959 55.913 0.046 RESID 378 (N): CB 38.184 38.184 37.931 0.253 RESID 378 (N): H 8.207 8.207 7.821 0.386 RESID 379 (H): N 121.917 121.917 120.110 1.807 RESID 379 (H): HA 4.161 4.161 4.330 -0.169 RESID 379 (H): CA 59.228 59.228 58.717 0.511 RESID 379 (H): CB 30.211 30.211 29.788 0.423 RESID 379 (H): H 8.217 8.217 7.595 0.622 RESID 380 (K): N 115.282 115.282 115.446 -0.164 RESID 380 (K): HA 3.764 3.764 4.157 -0.393 RESID 380 (K): CA 53.883 53.883 55.242 -1.359 RESID 380 (K): CB 30.654 30.654 32.662 -2.008 RESID 380 (K): H 7.616 7.616 7.084 0.532 RESID 381 (N): N 116.851 116.851 116.913 -0.062 RESID 381 (N): HA 4.283 4.283 4.233 0.050 RESID 381 (N): CA 54.166 54.166 53.883 0.283 RESID 381 (N): CB 37.232 37.232 37.953 -0.721 RESID 381 (N): H 7.751 7.751 7.695 0.056 RESID 382 (R): N 117.725 117.725 119.507 -1.782 RESID 382 (R): HA 4.589 4.589 4.546 0.043 RESID 382 (R): CA 55.444 55.444 55.222 0.222 RESID 382 (R): CB 31.659 31.659 31.795 -0.136 RESID 382 (R): H 8.497 8.497 7.969 0.528 RESID 383 (T): N 114.270 114.270 117.592 -3.322 RESID 383 (T): HA 4.222 4.222 4.489 -0.268 RESID 383 (T): CA 62.295 62.295 61.644 0.651 RESID 383 (T): CB 69.788 69.788 69.872 -0.084 RESID 383 (T): H 8.290 8.290 8.439 -0.149 RESID 384 (N): N 119.081 119.081 116.166 2.915 RESID 384 (N): HA 4.582 4.582 4.466 0.116 RESID 384 (N): CA 53.192 53.192 53.941 -0.749 RESID 384 (N): CB 37.579 37.579 37.509 0.070 RESID 384 (N): H 8.516 8.516 8.647 -0.131 RESID 385 (M): N 119.786 119.786 118.926 0.860 RESID 385 (M): HA 4.595 4.595 4.545 0.050 RESID 385 (M): CA 55.083 55.083 56.163 -1.081 RESID 385 (M): CB 30.817 30.817 33.462 -2.645 RESID 385 (M): H 8.131 8.131 7.902 0.228 RESID 386 (T): N 113.835 113.835 118.524 -4.689 RESID 386 (T): HA 4.751 4.751 4.617 0.134 RESID 386 (T): CA 58.998 58.998 59.208 -0.210 RESID 386 (T): CB 72.307 72.307 71.174 1.133 RESID 386 (T): H 7.140 7.140 8.071 -0.931 RESID 387 (Y): N 123.576 123.576 122.867 0.709 RESID 387 (Y): HA 4.127 4.127 4.213 -0.086 RESID 387 (Y): CA 62.608 62.608 61.784 0.824 RESID 387 (Y): CB 37.133 37.133 39.029 -1.896 RESID 387 (Y): H 9.762 9.762 9.031 0.731 RESID 388 (E): N 121.159 121.159 117.239 3.920 RESID 388 (E): HA 3.828 3.828 3.983 -0.155 RESID 388 (E): CA 60.433 60.433 58.997 1.436 RESID 388 (E): CB 28.845 28.845 28.576 0.269 RESID 388 (E): H 8.902 8.902 8.714 0.188 RESID 389 (K): N 119.238 119.238 119.792 -0.554 RESID 389 (K): HA 3.973 3.973 4.076 -0.103 RESID 389 (K): CA 59.921 59.921 58.762 1.159 RESID 389 (K): CB 33.160 33.160 31.747 1.413 RESID 389 (K): H 7.638 7.638 7.829 -0.191 RESID 390 (M): N 122.352 122.352 119.850 2.502 RESID 390 (M): HA 3.931 3.931 4.082 -0.151 RESID 390 (M): CA 59.490 59.490 58.756 0.734 RESID 390 (M): CB 33.173 33.173 31.984 1.189 RESID 390 (M): H 8.251 8.251 7.520 0.731 RESID 391 (S): N 114.418 114.418 114.951 -0.533 RESID 391 (S): HA 3.774 3.774 3.957 -0.183 RESID 391 (S): CA 61.565 61.565 61.585 -0.020 RESID 391 (S): CB 62.221 62.221 63.069 -0.848 RESID 391 (S): H 8.835 8.835 8.143 0.692 RESID 392 (R): N 122.156 122.156 120.382 1.774 RESID 392 (R): HA 3.949 3.949 4.150 -0.201 RESID 392 (R): CA 59.501 59.501 58.083 1.418 RESID 392 (R): CB 29.881 29.881 29.677 0.204 RESID 392 (R): H 7.438 7.438 8.107 -0.669 RESID 393 (A): N 122.416 122.416 122.473 -0.057 RESID 393 (A): HA 4.130 4.130 4.201 -0.071 RESID 393 (A): CA 54.549 54.549 54.900 -0.351 RESID 393 (A): CB 18.281 18.281 18.510 -0.229 RESID 393 (A): H 7.302 7.302 7.455 -0.153 RESID 394 (L): N 117.697 117.697 117.688 0.009 RESID 394 (L): HA 3.818 3.818 4.005 -0.187 RESID 394 (L): CA 57.674 57.674 56.568 1.107 RESID 394 (L): CB 41.374 41.374 41.515 -0.141 RESID 394 (L): H 7.752 7.752 8.328 -0.576 RESID 395 (R): N 116.406 116.406 119.015 -2.609 RESID 395 (R): CA 58.894 58.894 58.642 0.252 RESID 395 (R): CB 29.807 29.807 29.265 0.542 RESID 395 (R): H 7.586 7.586 7.635 -0.049 RESID 396 (H): N 119.567 119.567 118.673 0.894 RESID 396 (H): HA 4.375 4.375 4.419 -0.044 RESID 396 (H): CA 59.395 59.395 59.203 0.192 RESID 396 (H): CB 30.272 30.272 30.067 0.205 RESID 396 (H): H 7.416 7.416 7.903 -0.487 RESID 397 (Y): N 115.372 115.372 117.704 -2.332 RESID 397 (Y): HA 4.389 4.389 4.316 0.073 RESID 397 (Y): CA 59.093 59.093 61.161 -2.068 RESID 397 (Y): CB 36.982 36.982 37.410 -0.428 RESID 397 (Y): H 7.474 7.474 8.353 -0.879 RESID 398 (Y): N 122.029 122.029 119.564 2.465 RESID 398 (Y): HA 5.376 5.376 4.668 0.708 RESID 398 (Y): CA 57.979 57.979 61.001 -3.022 RESID 398 (Y): CB 36.767 36.767 38.163 -1.396 RESID 398 (Y): H 8.135 8.135 7.774 0.361 RESID 399 (K): N 121.044 121.044 119.272 1.772 RESID 399 (K): HA 4.145 4.145 4.216 -0.071 RESID 399 (K): CA 58.758 58.758 58.581 0.177 RESID 399 (K): CB 31.923 31.923 31.935 -0.012 RESID 399 (K): H 7.834 7.834 8.027 -0.193 RESID 400 (L): N 116.263 116.263 116.552 -0.289 RESID 400 (L): HA 4.297 4.297 4.420 -0.123 RESID 400 (L): CA 54.576 54.576 54.339 0.237 RESID 400 (L): CB 42.891 42.891 41.934 0.957 RESID 400 (L): H 7.170 7.170 7.294 -0.124 RESID 401 (N): N 115.087 115.087 114.624 0.463 RESID 401 (N): HA 4.338 4.338 4.435 -0.097 RESID 401 (N): CA 54.585 54.585 54.691 -0.105 RESID 401 (N): CB 37.123 37.123 36.744 0.379 RESID 401 (N): H 8.030 8.030 7.870 0.160 RESID 402 (I): N 114.032 114.032 115.071 -1.039 RESID 402 (I): HA 4.014 4.014 4.119 -0.104 RESID 402 (I): CA 63.796 63.796 63.543 0.253 RESID 402 (I): CB 40.174 40.174 39.357 0.817 RESID 402 (I): H 7.952 7.952 8.291 -0.339 RESID 403 (I): N 116.659 116.659 118.541 -1.882 RESID 403 (I): HA 5.098 5.098 4.512 0.586 RESID 403 (I): CA 59.065 59.065 58.893 0.172 RESID 403 (I): CB 43.348 43.348 37.965 5.383 RESID 403 (I): H 7.045 7.045 7.340 -0.295 RESID 404 (R): N 123.081 123.081 126.389 -3.308 RESID 404 (R): HA 4.743 4.743 4.739 0.004 RESID 404 (R): CA 54.266 54.266 54.987 -0.721 RESID 404 (R): CB 34.517 34.517 34.566 -0.049 RESID 404 (R): H 8.921 8.921 8.757 0.164 RESID 405 (K): N 125.572 125.572 126.470 -0.898 RESID 405 (K): HA 4.104 4.104 4.573 -0.469 RESID 405 (K): CA 56.495 56.495 55.517 0.978 RESID 405 (K): CB 32.578 32.578 33.398 -0.820 RESID 405 (K): H 8.429 8.429 8.609 -0.180 RESID 406 (E): N 128.191 128.191 123.362 4.829 RESID 406 (E): HA 4.470 4.470 4.567 -0.097 RESID 406 (E): CA 53.728 53.728 53.754 -0.026 RESID 406 (E): CB 29.630 29.630 29.283 0.347 RESID 406 (E): H 8.036 8.036 8.225 -0.189 RESID 407 (P): HA 4.307 4.307 4.328 -0.021 RESID 407 (P): CA 63.372 63.372 64.045 -0.673 RESID 407 (P): CB 31.977 31.977 31.667 0.310 RESID 408 (G): N 109.685 109.685 111.790 -2.105 RESID 408 (G): CA 45.324 45.324 44.822 0.502 RESID 408 (G): H 8.586 8.586 8.649 -0.063 RESID 409 (Q): N 116.861 116.861 121.244 -4.383 RESID 409 (Q): HA 4.499 4.499 4.585 -0.086 RESID 409 (Q): CA 54.489 54.489 54.619 -0.130 RESID 409 (Q): CB 30.954 30.954 30.655 0.299 RESID 409 (Q): H 7.664 7.664 7.536 0.128 RESID 410 (R): N 120.355 120.355 122.779 -2.424 RESID 410 (R): HA 4.287 4.287 4.260 0.027 RESID 410 (R): CA 56.796 56.796 57.322 -0.526 RESID 410 (R): CB 31.325 31.325 30.579 0.746 RESID 410 (R): H 8.292 8.292 8.688 -0.396 RESID 411 (L): N 119.399 119.399 119.265 0.134 RESID 411 (L): HA 4.088 4.088 4.616 -0.528 RESID 411 (L): CA 54.972 54.972 53.706 1.266 RESID 411 (L): CB 40.084 40.084 42.997 -2.913 RESID 411 (L): H 8.514 8.514 8.810 -0.296 RESID 412 (L): N 119.273 119.273 120.946 -1.673 RESID 412 (L): HA 5.076 5.076 4.583 0.493 RESID 412 (L): CA 53.092 53.092 53.302 -0.210 RESID 412 (L): CB 45.371 45.371 43.797 1.573 RESID 412 (L): H 6.801 6.801 7.297 -0.496 RESID 413 (F): N 122.124 122.124 124.314 -2.190 RESID 413 (F): HA 4.875 4.875 4.766 0.109 RESID 413 (F): CA 55.828 55.828 56.242 -0.414 RESID 413 (F): CB 44.513 44.513 42.477 2.036 RESID 413 (F): H 8.680 8.680 8.029 0.651 RESID 414 (R): N 119.572 119.572 121.300 -1.728 RESID 414 (R): HA 5.595 5.595 5.175 0.420 RESID 414 (R): CA 54.215 54.215 53.950 0.265 RESID 414 (R): CB 35.850 35.850 34.508 1.342 RESID 414 (R): H 9.129 9.129 8.916 0.213 RESID 415 (F): N 124.506 124.506 125.522 -1.016 RESID 415 (F): HA 5.079 5.079 5.224 -0.145 RESID 415 (F): CA 59.283 59.283 58.852 0.431 RESID 415 (F): CB 40.630 40.630 39.478 1.152 RESID 415 (F): H 9.047 9.047 8.925 0.122 RESID 416 (M): N 121.289 121.289 123.261 -1.972 RESID 416 (M): HA 4.641 4.641 4.368 0.273 RESID 416 (M): CA 54.830 54.830 56.582 -1.752 RESID 416 (M): CB 31.469 31.469 33.053 -1.584 RESID 416 (M): H 8.659 8.659 8.535 0.124 RESID 417 (K): N 117.682 117.682 119.350 -1.668 RESID 417 (K): HA 4.847 4.847 4.439 0.408 RESID 417 (K): CA 54.609 54.609 55.926 -1.317 RESID 417 (K): CB 37.575 37.575 33.366 4.209 RESID 417 (K): H 7.665 7.665 8.077 -0.412 RESID 418 (T): N 112.821 112.821 112.021 0.800 RESID 418 (T): HA 4.396 4.396 4.722 -0.326 RESID 418 (T): CA 59.533 59.533 58.657 0.876 RESID 418 (T): CB 68.060 68.060 70.599 -2.539 RESID 418 (T): H 8.691 8.691 7.886 0.805 RESID 419 (P): HA 3.844 3.844 4.163 -0.319 RESID 419 (P): CA 65.323 65.323 64.915 0.408 RESID 419 (P): CB 31.576 31.576 31.731 -0.155 RESID 420 (D): N 115.069 115.069 117.782 -2.713 RESID 420 (D): HA 4.322 4.322 4.298 0.024 RESID 420 (D): CA 56.168 56.168 57.106 -0.938 RESID 420 (D): CB 40.514 40.514 40.888 -0.374 RESID 420 (D): H 8.009 8.009 7.742 0.267 RESID 421 (E): N 119.985 119.985 118.757 1.228 RESID 421 (E): HA 4.026 4.026 3.991 0.035 RESID 421 (E): CA 58.203 58.203 59.159 -0.956 RESID 421 (E): CB 30.432 30.432 29.288 1.144 RESID 421 (E): H 7.734 7.734 7.847 -0.113 RESID 422 (I): N 120.395 120.395 119.326 1.069 RESID 422 (I): HA 3.718 3.718 3.704 0.014 RESID 422 (I): CA 63.492 63.492 64.028 -0.536 RESID 422 (I): CB 38.128 38.128 37.996 0.132 RESID 422 (I): H 7.935 7.935 7.506 0.429 RESID 423 (M): N 119.942 119.942 117.917 2.025 RESID 423 (M): HA 4.414 4.414 4.168 0.246 RESID 423 (M): CA 56.549 56.549 57.987 -1.438 RESID 423 (M): CB 32.529 32.529 32.918 -0.389 RESID 423 (M): H 8.275 8.275 7.449 0.826 RESID 424 (S): N 114.612 114.612 114.399 0.213 RESID 424 (S): HA 4.451 4.451 4.295 0.156 RESID 424 (S): CA 58.975 58.975 59.717 -0.742 RESID 424 (S): CB 64.057 64.057 63.564 0.493 RESID 424 (S): H 7.924 7.924 8.443 -0.519 RESID 425 (G): N 110.795 110.795 109.967 0.828 RESID 425 (G): CA 45.853 45.853 45.278 0.575 RESID 425 (G): H 8.107 8.107 7.652 0.455 N HA C CA CB H RESID 328 (M): 0.129 -0.072 ----- 0.656 1.150 -0.114 RESID 329 (G): -0.230 ----- ----- 0.420 ----- -0.076 RESID 330 (R): -1.606 0.001 ----- 0.491 1.875 0.016 RESID 331 (I): -3.297 -0.247 ----- 2.297 1.582 0.122 RESID 332 (A): -4.568 -0.305 ----- 2.451 -1.212 0.098 RESID 333 (D): -1.379 -0.058 ----- -0.524 0.785 -0.334 RESID 334 (S): -2.387 -0.208 ----- 0.100 -1.395 -0.044 RESID 336 (L): ----- 0.161 ----- -0.946 1.171 ----- RESID 337 (L): ----- -0.007 ----- 1.247 -1.745 ----- RESID 338 (W): ----- ----- ----- ----- 0.059 ----- RESID 339 (D): ----- 0.326 ----- -0.599 1.321 ----- RESID 340 (Y): 1.605 -0.114 ----- 0.372 0.785 0.750 RESID 341 (V): -4.063 -0.342 ----- 0.086 -0.746 0.230 RESID 342 (Y): -1.601 -0.239 ----- 0.662 -0.426 -0.813 RESID 343 (Q): 0.716 -0.106 ----- -0.195 -0.525 0.365 RESID 344 (L): 1.288 -0.424 ----- 0.725 -0.068 0.457 RESID 345 (L): -2.449 -0.365 ----- -0.992 0.160 -0.730 RESID 346 (S): -0.465 0.165 ----- -1.695 0.118 -0.410 RESID 347 (D): 1.098 0.117 ----- -1.051 1.764 -0.590 RESID 348 (S): -0.620 -0.210 ----- 2.353 -0.706 -0.022 RESID 349 (R): 0.486 0.050 ----- -0.412 0.076 0.329 RESID 350 (Y): 2.939 0.166 ----- 1.637 -0.955 0.266 RESID 351 (E): 0.912 0.568 ----- 2.661 -0.627 0.266 RESID 352 (N): -0.780 0.176 ----- -0.562 -1.002 0.333 RESID 353 (F): 0.916 0.321 ----- 0.618 1.070 0.629 RESID 354 (I): 3.101 0.238 ----- -0.398 -0.840 1.046 RESID 355 (R): -4.225 0.245 ----- 0.980 0.796 0.836 RESID 356 (W): 1.727 0.021 ----- 0.501 0.803 0.516 RESID 357 (E): 1.920 0.281 ----- -1.143 0.399 0.924 RESID 358 (D): -2.639 -0.056 ----- -0.293 -0.496 -0.468 RESID 359 (K): 1.345 -0.003 ----- 1.450 0.456 0.565 RESID 360 (E): 1.759 -0.119 ----- 0.940 -0.823 0.284 RESID 361 (S): 0.962 -0.099 ----- 0.114 0.131 -0.975 RESID 362 (K): -1.632 -0.323 ----- -0.048 -0.133 0.182 RESID 363 (I): -0.683 0.665 ----- -0.106 0.428 -0.235 RESID 364 (F): 3.671 0.208 ----- 0.027 1.249 1.482 RESID 365 (R): -0.598 0.558 ----- -0.132 2.059 0.660 RESID 366 (I): -1.817 0.122 ----- 1.599 1.575 -0.101 RESID 367 (V): 3.633 -0.434 ----- 0.000 0.308 -0.621 RESID 368 (D): -4.594 0.184 ----- -1.149 -1.651 -0.800 RESID 369 (P): ----- -0.624 ----- 0.636 -1.399 ----- RESID 370 (N): -1.675 0.102 ----- -0.784 -0.229 0.149 RESID 371 (G): 2.665 ----- ----- 1.188 ----- -0.407 RESID 372 (L): 0.445 0.075 ----- 0.333 0.218 1.419 RESID 373 (A): -1.239 0.420 ----- 0.324 -0.243 0.184 RESID 374 (R): -1.354 0.071 ----- 0.672 -0.005 -0.234 RESID 375 (L): 2.098 -0.025 ----- 0.652 -0.315 0.206 RESID 376 (W): 0.138 0.529 ----- -0.081 0.657 0.349 RESID 377 (G): -1.006 ----- ----- 0.621 ----- 0.599 RESID 378 (N): 0.016 0.011 ----- 0.046 0.253 0.386 RESID 379 (H): 1.807 -0.169 ----- 0.511 0.423 0.622 RESID 380 (K): -0.164 -0.393 ----- -1.359 -2.008 0.532 RESID 381 (N): -0.062 0.050 ----- 0.283 -0.721 0.056 RESID 382 (R): -1.782 0.043 ----- 0.222 -0.136 0.528 RESID 383 (T): -3.322 -0.268 ----- 0.651 -0.084 -0.149 RESID 384 (N): 2.915 0.116 ----- -0.749 0.070 -0.131 RESID 385 (M): 0.860 0.050 ----- -1.081 -2.645 0.228 RESID 386 (T): -4.689 0.134 ----- -0.210 1.133 -0.931 RESID 387 (Y): 0.709 -0.086 ----- 0.824 -1.896 0.731 RESID 388 (E): 3.920 -0.155 ----- 1.436 0.269 0.188 RESID 389 (K): -0.554 -0.103 ----- 1.159 1.413 -0.191 RESID 390 (M): 2.502 -0.151 ----- 0.734 1.189 0.731 RESID 391 (S): -0.533 -0.183 ----- -0.020 -0.848 0.692 RESID 392 (R): 1.774 -0.201 ----- 1.418 0.204 -0.669 RESID 393 (A): -0.057 -0.071 ----- -0.351 -0.229 -0.153 RESID 394 (L): 0.009 -0.187 ----- 1.107 -0.141 -0.576 RESID 395 (R): -2.609 ----- ----- 0.252 0.542 -0.049 RESID 396 (H): 0.894 -0.044 ----- 0.192 0.205 -0.487 RESID 397 (Y): -2.332 0.073 ----- -2.068 -0.428 -0.879 RESID 398 (Y): 2.465 0.708 ----- -3.022 -1.396 0.361 RESID 399 (K): 1.772 -0.071 ----- 0.177 -0.012 -0.193 RESID 400 (L): -0.289 -0.123 ----- 0.237 0.957 -0.124 RESID 401 (N): 0.463 -0.097 ----- -0.105 0.379 0.160 RESID 402 (I): -1.039 -0.104 ----- 0.253 0.817 -0.339 RESID 403 (I): -1.882 0.586 ----- 0.172 5.383 -0.295 RESID 404 (R): -3.308 0.004 ----- -0.721 -0.049 0.164 RESID 405 (K): -0.898 -0.469 ----- 0.978 -0.820 -0.180 RESID 406 (E): 4.829 -0.097 ----- -0.026 0.347 -0.189 RESID 407 (P): ----- -0.021 ----- -0.673 0.310 ----- RESID 408 (G): -2.105 ----- ----- 0.502 ----- -0.063 RESID 409 (Q): -4.383 -0.086 ----- -0.130 0.299 0.128 RESID 410 (R): -2.424 0.027 ----- -0.526 0.746 -0.396 RESID 411 (L): 0.134 -0.528 ----- 1.266 -2.913 -0.296 RESID 412 (L): -1.673 0.493 ----- -0.210 1.573 -0.496 RESID 413 (F): -2.190 0.109 ----- -0.414 2.036 0.651 RESID 414 (R): -1.728 0.420 ----- 0.265 1.342 0.213 RESID 415 (F): -1.016 -0.145 ----- 0.431 1.152 0.122 RESID 416 (M): -1.972 0.273 ----- -1.752 -1.584 0.124 RESID 417 (K): -1.668 0.408 ----- -1.317 4.209 -0.412 RESID 418 (T): 0.800 -0.326 ----- 0.876 -2.539 0.805 RESID 419 (P): ----- -0.319 ----- 0.408 -0.155 ----- RESID 420 (D): -2.713 0.024 ----- -0.938 -0.374 0.267 RESID 421 (E): 1.228 0.035 ----- -0.956 1.144 -0.113 RESID 422 (I): 1.069 0.014 ----- -0.536 0.132 0.429 RESID 423 (M): 2.025 0.246 ----- -1.438 -0.389 0.826 RESID 424 (S): 0.213 0.156 ----- -0.742 0.493 -0.519 RESID 425 (G): 0.828 ----- ----- 0.575 ----- 0.455 DATA CS_STAT_INFO N RMS: 2.122 ppm Count: 90 Average Difference: 0.283 +/- 2.115 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 101 Average Difference: -0.038 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 97 Average Difference: -0.124 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 93 Average Difference: -0.160 +/- 1.263 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 90 Average Difference: -0.087 +/- 0.511 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 327 (H): HA 4.162 4.162 4.770 -0.608 RESID 327 (H): CA 55.462 55.462 55.549 -0.087 RESID 327 (H): CB 31.790 31.790 31.745 0.045 RESID 328 (M): N 120.595 120.595 120.193 0.402 RESID 328 (M): HA 4.357 4.357 4.605 -0.248 RESID 328 (M): CA 55.551 55.551 55.644 -0.093 RESID 328 (M): CB 32.034 32.034 33.239 -1.204 RESID 328 (M): H 8.491 8.491 8.479 0.012 RESID 329 (G): N 109.579 109.579 109.237 0.342 RESID 329 (G): CA 45.429 45.429 44.926 0.503 RESID 329 (G): H 8.358 8.358 8.446 -0.088 RESID 330 (R): N 120.437 120.437 123.704 -3.267 RESID 330 (R): HA 4.359 4.359 4.469 -0.110 RESID 330 (R): CA 56.424 56.424 55.813 0.611 RESID 330 (R): CB 30.584 30.584 32.968 -2.384 RESID 330 (R): H 8.189 8.189 7.742 0.447 RESID 331 (I): N 122.393 122.393 125.753 -3.360 RESID 331 (I): HA 4.028 4.028 4.315 -0.287 RESID 331 (I): CA 62.026 62.026 60.691 1.335 RESID 331 (I): CB 38.286 38.286 36.592 1.694 RESID 331 (I): H 8.201 8.201 8.550 -0.349 RESID 332 (A): N 126.469 126.469 131.901 -5.432 RESID 332 (A): HA 4.226 4.226 4.681 -0.455 RESID 332 (A): CA 53.567 53.567 51.656 1.911 RESID 332 (A): CB 18.967 18.967 20.990 -2.023 RESID 332 (A): H 8.305 8.305 8.386 -0.081 RESID 333 (D): N 118.594 118.594 121.462 -2.868 RESID 333 (D): HA 4.576 4.576 4.528 0.048 RESID 333 (D): CA 55.020 55.020 54.700 0.320 RESID 333 (D): CB 41.191 41.191 41.052 0.139 RESID 333 (D): H 8.160 8.160 8.708 -0.548 RESID 334 (S): N 115.953 115.953 116.529 -0.576 RESID 334 (S): HA 4.506 4.506 4.492 0.014 RESID 334 (S): CA 59.522 59.522 58.413 1.109 RESID 334 (S): CB 63.669 63.669 63.311 0.358 RESID 334 (S): H 8.157 8.157 8.205 -0.048 RESID 336 (L): HA 4.607 4.607 4.159 0.448 RESID 336 (L): CA 55.263 55.263 56.169 -0.906 RESID 336 (L): CB 42.602 42.602 41.639 0.963 RESID 337 (L): HA 3.480 3.480 3.528 -0.048 RESID 337 (L): CA 58.363 58.363 58.049 0.314 RESID 337 (L): CB 39.899 39.899 41.645 -1.746 RESID 338 (W): CB 28.045 28.045 27.894 0.151 RESID 339 (D): HA 4.034 4.034 3.886 0.148 RESID 339 (D): CA 56.618 56.618 57.223 -0.605 RESID 339 (D): CB 41.291 41.291 40.329 0.962 RESID 340 (Y): N 121.073 121.073 120.190 0.883 RESID 340 (Y): HA 3.962 3.962 4.176 -0.214 RESID 340 (Y): CA 61.929 61.929 61.523 0.406 RESID 340 (Y): CB 39.301 39.301 38.692 0.609 RESID 340 (Y): H 8.049 8.049 7.744 0.305 RESID 341 (V): N 115.321 115.321 119.816 -4.495 RESID 341 (V): HA 3.014 3.014 3.294 -0.280 RESID 341 (V): CA 66.922 66.922 66.955 -0.033 RESID 341 (V): CB 30.840 30.840 31.542 -0.702 RESID 341 (V): H 8.315 8.315 7.724 0.591 RESID 342 (Y): N 118.969 118.969 119.784 -0.815 RESID 342 (Y): HA 3.664 3.664 3.985 -0.321 RESID 342 (Y): CA 62.788 62.788 61.358 1.430 RESID 342 (Y): CB 38.024 38.024 38.481 -0.457 RESID 342 (Y): H 7.734 7.734 8.122 -0.388 RESID 343 (Q): N 119.354 119.354 118.896 0.458 RESID 343 (Q): HA 3.858 3.858 3.832 0.026 RESID 343 (Q): CA 58.838 58.838 59.167 -0.329 RESID 343 (Q): CB 27.460 27.460 28.707 -1.247 RESID 343 (Q): H 8.266 8.266 8.355 -0.089 RESID 344 (L): N 121.449 121.449 119.661 1.788 RESID 344 (L): HA 3.628 3.628 3.929 -0.301 RESID 344 (L): CA 57.932 57.932 57.477 0.454 RESID 344 (L): CB 41.501 41.501 41.573 -0.072 RESID 344 (L): H 7.929 7.929 7.799 0.130 RESID 345 (L): N 116.896 116.896 118.290 -1.394 RESID 345 (L): HA 3.524 3.524 4.021 -0.497 RESID 345 (L): CA 56.453 56.453 57.168 -0.715 RESID 345 (L): CB 41.308 41.308 41.109 0.199 RESID 345 (L): H 7.512 7.512 7.968 -0.456 RESID 346 (S): N 112.500 112.500 114.749 -2.249 RESID 346 (S): HA 4.534 4.534 4.175 0.359 RESID 346 (S): CA 58.809 58.809 61.220 -2.411 RESID 346 (S): CB 63.942 63.942 63.827 0.115 RESID 346 (S): H 7.285 7.285 7.442 -0.157 RESID 347 (D): N 122.195 122.195 120.623 1.572 RESID 347 (D): HA 4.993 4.993 4.961 0.032 RESID 347 (D): CA 52.727 52.727 53.534 -0.807 RESID 347 (D): CB 43.345 43.345 40.922 2.423 RESID 347 (D): H 7.359 7.359 7.432 -0.073 RESID 348 (S): N 120.262 120.262 114.426 5.836 RESID 348 (S): HA 4.381 4.381 4.177 0.204 RESID 348 (S): CA 61.189 61.189 59.517 1.672 RESID 348 (S): CB 63.235 63.235 63.397 -0.162 RESID 348 (S): H 8.746 8.746 8.307 0.439 RESID 349 (R): N 122.834 122.834 121.310 1.524 RESID 349 (R): HA 4.130 4.130 4.120 0.010 RESID 349 (R): CA 58.621 58.621 58.704 -0.083 RESID 349 (R): CB 29.509 29.509 29.535 -0.026 RESID 349 (R): H 8.648 8.648 8.223 0.425 RESID 350 (Y): N 116.420 116.420 114.326 2.094 RESID 350 (Y): HA 4.911 4.911 4.732 0.179 RESID 350 (Y): CA 58.799 58.799 57.690 1.109 RESID 350 (Y): CB 37.480 37.480 38.524 -1.044 RESID 350 (Y): H 8.326 8.326 7.494 0.832 RESID 351 (E): N 120.891 120.891 119.684 1.207 RESID 351 (E): HA 4.482 4.482 3.981 0.501 RESID 351 (E): CA 59.097 59.097 56.740 2.357 RESID 351 (E): CB 29.714 29.714 29.762 -0.048 RESID 351 (E): H 7.547 7.547 7.560 -0.013 RESID 352 (N): N 114.663 114.663 114.671 -0.008 RESID 352 (N): HA 4.509 4.509 4.277 0.232 RESID 352 (N): CA 54.011 54.011 53.895 0.116 RESID 352 (N): CB 36.703 36.703 37.483 -0.779 RESID 352 (N): H 8.686 8.686 7.809 0.877 RESID 353 (F): N 115.652 115.652 114.889 0.763 RESID 353 (F): HA 4.759 4.759 4.446 0.313 RESID 353 (F): CA 59.581 59.581 59.123 0.458 RESID 353 (F): CB 41.245 41.245 40.144 1.101 RESID 353 (F): H 8.590 8.590 7.787 0.803 RESID 354 (I): N 120.591 120.591 118.851 1.740 RESID 354 (I): HA 5.093 5.093 4.989 0.104 RESID 354 (I): CA 59.772 59.772 60.009 -0.237 RESID 354 (I): CB 40.528 40.528 40.587 -0.059 RESID 354 (I): H 8.449 8.449 7.495 0.954 RESID 355 (R): N 121.426 121.426 124.749 -3.323 RESID 355 (R): HA 4.934 4.934 4.850 0.084 RESID 355 (R): CA 54.393 54.393 53.047 1.346 RESID 355 (R): CB 33.530 33.530 32.725 0.805 RESID 355 (R): H 8.697 8.697 8.064 0.633 RESID 356 (W): N 122.075 122.075 121.201 0.874 RESID 356 (W): HA 4.915 4.915 5.013 -0.098 RESID 356 (W): CA 58.010 58.010 58.098 -0.088 RESID 356 (W): CB 30.323 30.323 28.848 1.475 RESID 356 (W): H 9.202 9.202 8.737 0.465 RESID 357 (E): N 125.590 125.590 124.910 0.680 RESID 357 (E): HA 4.684 4.684 4.277 0.407 RESID 357 (E): CA 56.880 56.880 57.675 -0.795 RESID 357 (E): CB 31.399 31.399 30.752 0.647 RESID 357 (E): H 9.567 9.567 8.555 1.012 RESID 358 (D): N 116.275 116.275 119.350 -3.075 RESID 358 (D): HA 4.781 4.781 4.902 -0.121 RESID 358 (D): CA 53.490 53.490 53.563 -0.073 RESID 358 (D): CB 41.817 41.817 41.816 0.001 RESID 358 (D): H 7.850 7.850 8.339 -0.489 RESID 359 (K): N 127.765 127.765 126.201 1.564 RESID 359 (K): HA 3.197 3.197 3.754 -0.557 RESID 359 (K): CA 60.156 60.156 59.094 1.062 RESID 359 (K): CB 32.562 32.562 32.334 0.228 RESID 359 (K): H 9.271 9.271 8.814 0.457 RESID 360 (E): N 119.670 119.670 117.352 2.318 RESID 360 (E): HA 3.934 3.934 4.113 -0.179 RESID 360 (E): CA 59.544 59.544 58.301 1.243 RESID 360 (E): CB 28.865 28.865 29.657 -0.792 RESID 360 (E): H 8.385 8.385 8.391 -0.006 RESID 361 (S): N 113.358 113.358 113.411 -0.053 RESID 361 (S): HA 4.487 4.487 4.637 -0.150 RESID 361 (S): CA 58.758 58.758 59.154 -0.396 RESID 361 (S): CB 63.673 63.673 63.653 0.020 RESID 361 (S): H 7.496 7.496 8.262 -0.766 RESID 362 (K): N 115.279 115.279 115.669 -0.390 RESID 362 (K): HA 3.908 3.908 4.224 -0.316 RESID 362 (K): CA 57.643 57.643 57.685 -0.042 RESID 362 (K): CB 29.578 29.578 30.377 -0.799 RESID 362 (K): H 7.761 7.761 7.615 0.146 RESID 363 (I): N 118.435 118.435 119.643 -1.208 RESID 363 (I): HA 5.377 5.377 4.763 0.614 RESID 363 (I): CA 60.421 60.421 61.095 -0.674 RESID 363 (I): CB 40.079 40.079 39.546 0.533 RESID 363 (I): H 8.296 8.296 7.861 0.435 RESID 364 (F): N 128.365 128.365 126.003 2.362 RESID 364 (F): HA 5.606 5.606 5.430 0.176 RESID 364 (F): CA 55.081 55.081 54.938 0.143 RESID 364 (F): CB 43.894 43.894 42.396 1.498 RESID 364 (F): H 9.989 9.989 9.206 0.783 RESID 365 (R): N 120.939 120.939 121.824 -0.885 RESID 365 (R): HA 5.501 5.501 4.981 0.520 RESID 365 (R): CA 53.618 53.618 54.057 -0.439 RESID 365 (R): CB 36.405 36.405 34.960 1.445 RESID 365 (R): H 9.458 9.458 9.172 0.286 RESID 366 (I): N 125.518 125.518 127.965 -2.447 RESID 366 (I): HA 4.236 4.236 4.248 -0.012 RESID 366 (I): CA 62.946 62.946 60.065 2.881 RESID 366 (I): CB 37.619 37.619 35.830 1.789 RESID 366 (I): H 8.683 8.683 8.796 -0.113 RESID 367 (V): N 129.389 129.389 126.226 3.163 RESID 367 (V): HA 3.684 3.684 3.945 -0.261 RESID 367 (V): CA 64.127 64.127 64.628 -0.501 RESID 367 (V): CB 32.702 32.702 32.658 0.043 RESID 367 (V): H 7.868 7.868 8.681 -0.813 RESID 368 (D): N 114.973 114.973 119.282 -4.309 RESID 368 (D): HA 5.241 5.241 5.021 0.220 RESID 368 (D): CA 50.192 50.192 51.194 -1.002 RESID 368 (D): CB 41.851 41.851 42.985 -1.134 RESID 368 (D): H 7.348 7.348 8.015 -0.667 RESID 369 (P): HA 3.837 3.837 4.103 -0.266 RESID 369 (P): CA 65.507 65.507 64.566 0.941 RESID 369 (P): CB 30.928 30.928 32.006 -1.078 RESID 370 (N): N 115.537 115.537 117.426 -1.889 RESID 370 (N): HA 4.595 4.595 4.457 0.138 RESID 370 (N): CA 56.285 56.285 57.115 -0.830 RESID 370 (N): CB 37.764 37.764 37.991 -0.227 RESID 370 (N): H 8.171 8.171 8.024 0.147 RESID 371 (G): N 111.639 111.639 108.824 2.815 RESID 371 (G): CA 47.822 47.822 46.558 1.264 RESID 371 (G): H 8.658 8.658 9.123 -0.465 RESID 372 (L): N 123.095 123.095 122.855 0.240 RESID 372 (L): HA 4.055 4.055 4.100 -0.045 RESID 372 (L): CA 57.877 57.877 57.578 0.299 RESID 372 (L): CB 41.994 41.994 41.681 0.313 RESID 372 (L): H 8.917 8.917 7.671 1.246 RESID 373 (A): N 120.002 120.002 121.017 -1.015 RESID 373 (A): HA 4.487 4.487 4.171 0.316 RESID 373 (A): CA 55.373 55.373 55.296 0.077 RESID 373 (A): CB 17.968 17.968 18.352 -0.384 RESID 373 (A): H 8.064 8.064 8.496 -0.432 RESID 374 (R): N 118.150 118.150 119.886 -1.736 RESID 374 (R): HA 4.130 4.130 4.067 0.063 RESID 374 (R): CA 59.360 59.360 58.891 0.469 RESID 374 (R): CB 29.867 29.867 29.887 -0.020 RESID 374 (R): H 7.743 7.743 7.992 -0.249 RESID 375 (L): N 121.647 121.647 119.809 1.838 RESID 375 (L): HA 4.021 4.021 4.052 -0.031 RESID 375 (L): CA 58.483 58.483 57.901 0.582 RESID 375 (L): CB 41.331 41.331 41.715 -0.384 RESID 375 (L): H 7.913 7.913 8.037 -0.124 RESID 376 (W): N 121.408 121.408 121.159 0.249 RESID 376 (W): HA 4.385 4.385 3.886 0.499 RESID 376 (W): CA 58.924 58.924 59.500 -0.576 RESID 376 (W): CB 30.389 30.389 29.610 0.778 RESID 376 (W): H 8.578 8.578 8.860 -0.282 RESID 377 (G): N 105.619 105.619 106.520 -0.901 RESID 377 (G): CA 47.861 47.861 47.271 0.590 RESID 377 (G): H 8.879 8.879 8.715 0.164 RESID 378 (N): N 119.908 119.908 119.192 0.716 RESID 378 (N): HA 4.413 4.413 4.460 -0.047 RESID 378 (N): CA 55.959 55.959 55.957 0.002 RESID 378 (N): CB 38.184 38.184 38.734 -0.550 RESID 378 (N): H 8.207 8.207 7.714 0.493 RESID 379 (H): N 121.917 121.917 119.143 2.774 RESID 379 (H): HA 4.161 4.161 4.365 -0.204 RESID 379 (H): CA 59.228 59.228 58.494 0.734 RESID 379 (H): CB 30.211 30.211 30.049 0.162 RESID 379 (H): H 8.217 8.217 7.883 0.334 RESID 380 (K): N 115.282 115.282 117.596 -2.314 RESID 380 (K): HA 3.764 3.764 3.920 -0.156 RESID 380 (K): CA 53.883 53.883 54.540 -0.657 RESID 380 (K): CB 30.654 30.654 31.594 -0.940 RESID 380 (K): H 7.616 7.616 7.488 0.128 RESID 381 (N): N 116.851 116.851 115.791 1.060 RESID 381 (N): HA 4.283 4.283 4.195 0.088 RESID 381 (N): CA 54.166 54.166 54.312 -0.146 RESID 381 (N): CB 37.232 37.232 37.081 0.151 RESID 381 (N): H 7.751 7.751 7.389 0.362 RESID 382 (R): N 117.725 117.725 120.993 -3.268 RESID 382 (R): HA 4.589 4.589 4.584 0.005 RESID 382 (R): CA 55.444 55.444 54.410 1.034 RESID 382 (R): CB 31.659 31.659 31.568 0.091 RESID 382 (R): H 8.497 8.497 8.175 0.322 RESID 383 (T): N 114.270 114.270 122.359 -8.089 RESID 383 (T): HA 4.222 4.222 4.176 0.046 RESID 383 (T): CA 62.295 62.295 63.333 -1.038 RESID 383 (T): CB 69.788 69.788 68.912 0.876 RESID 383 (T): H 8.290 8.290 8.594 -0.304 RESID 384 (N): N 119.081 119.081 124.072 -4.991 RESID 384 (N): HA 4.582 4.582 4.360 0.222 RESID 384 (N): CA 53.192 53.192 53.986 -0.794 RESID 384 (N): CB 37.579 37.579 38.522 -0.943 RESID 384 (N): H 8.516 8.516 8.706 -0.190 RESID 385 (M): N 119.786 119.786 122.008 -2.222 RESID 385 (M): HA 4.595 4.595 4.726 -0.131 RESID 385 (M): CA 55.083 55.083 54.915 0.168 RESID 385 (M): CB 30.817 30.817 34.339 -3.522 RESID 385 (M): H 8.131 8.131 8.374 -0.243 RESID 386 (T): N 113.835 113.835 117.733 -3.898 RESID 386 (T): HA 4.751 4.751 4.626 0.125 RESID 386 (T): CA 58.998 58.998 59.380 -0.382 RESID 386 (T): CB 72.307 72.307 70.943 1.364 RESID 386 (T): H 7.140 7.140 8.009 -0.869 RESID 387 (Y): N 123.576 123.576 126.274 -2.698 RESID 387 (Y): HA 4.127 4.127 4.313 -0.186 RESID 387 (Y): CA 62.608 62.608 60.931 1.677 RESID 387 (Y): CB 37.133 37.133 38.958 -1.825 RESID 387 (Y): H 9.762 9.762 9.098 0.664 RESID 388 (E): N 121.159 121.159 118.213 2.946 RESID 388 (E): HA 3.828 3.828 4.118 -0.290 RESID 388 (E): CA 60.433 60.433 58.642 1.790 RESID 388 (E): CB 28.845 28.845 29.091 -0.246 RESID 388 (E): H 8.902 8.902 7.891 1.011 RESID 389 (K): N 119.238 119.238 119.634 -0.396 RESID 389 (K): HA 3.973 3.973 4.139 -0.166 RESID 389 (K): CA 59.921 59.921 58.411 1.510 RESID 389 (K): CB 33.160 33.160 32.170 0.990 RESID 389 (K): H 7.638 7.638 7.673 -0.035 RESID 390 (M): N 122.352 122.352 121.275 1.077 RESID 390 (M): HA 3.931 3.931 4.037 -0.106 RESID 390 (M): CA 59.490 59.490 58.712 0.778 RESID 390 (M): CB 33.173 33.173 31.980 1.193 RESID 390 (M): H 8.251 8.251 7.418 0.833 RESID 391 (S): N 114.418 114.418 114.804 -0.386 RESID 391 (S): HA 3.774 3.774 3.999 -0.225 RESID 391 (S): CA 61.565 61.565 61.918 -0.353 RESID 391 (S): CB 62.221 62.221 62.680 -0.459 RESID 391 (S): H 8.835 8.835 7.807 1.028 RESID 392 (R): N 122.156 122.156 120.681 1.475 RESID 392 (R): HA 3.949 3.949 4.070 -0.121 RESID 392 (R): CA 59.501 59.501 58.573 0.928 RESID 392 (R): CB 29.881 29.881 29.451 0.430 RESID 392 (R): H 7.438 7.438 7.654 -0.216 RESID 393 (A): N 122.416 122.416 121.380 1.036 RESID 393 (A): HA 4.130 4.130 4.179 -0.049 RESID 393 (A): CA 54.549 54.549 54.317 0.232 RESID 393 (A): CB 18.281 18.281 18.264 0.017 RESID 393 (A): H 7.302 7.302 7.601 -0.299 RESID 394 (L): N 117.697 117.697 119.741 -2.044 RESID 394 (L): HA 3.818 3.818 3.883 -0.065 RESID 394 (L): CA 57.674 57.674 57.278 0.396 RESID 394 (L): CB 41.374 41.374 41.356 0.018 RESID 394 (L): H 7.752 7.752 8.044 -0.292 RESID 395 (R): N 116.406 116.406 117.889 -1.483 RESID 395 (R): CA 58.894 58.894 58.469 0.425 RESID 395 (R): CB 29.807 29.807 29.452 0.355 RESID 395 (R): H 7.586 7.586 8.173 -0.587 RESID 396 (H): N 119.567 119.567 118.030 1.537 RESID 396 (H): HA 4.375 4.375 4.164 0.211 RESID 396 (H): CA 59.395 59.395 59.625 -0.230 RESID 396 (H): CB 30.272 30.272 29.883 0.389 RESID 396 (H): H 7.416 7.416 7.624 -0.208 RESID 397 (Y): N 115.372 115.372 116.272 -0.900 RESID 397 (Y): HA 4.389 4.389 4.113 0.276 RESID 397 (Y): CA 59.093 59.093 60.675 -1.582 RESID 397 (Y): CB 36.982 36.982 37.927 -0.945 RESID 397 (Y): H 7.474 7.474 7.495 -0.021 RESID 398 (Y): N 122.029 122.029 118.688 3.341 RESID 398 (Y): HA 5.376 5.376 4.782 0.594 RESID 398 (Y): CA 57.979 57.979 58.829 -0.850 RESID 398 (Y): CB 36.767 36.767 37.451 -0.684 RESID 398 (Y): H 8.135 8.135 7.304 0.831 RESID 399 (K): N 121.044 121.044 118.728 2.316 RESID 399 (K): HA 4.145 4.145 4.098 0.047 RESID 399 (K): CA 58.758 58.758 58.970 -0.212 RESID 399 (K): CB 31.923 31.923 32.176 -0.253 RESID 399 (K): H 7.834 7.834 7.525 0.309 RESID 400 (L): N 116.263 116.263 116.367 -0.104 RESID 400 (L): HA 4.297 4.297 4.310 -0.013 RESID 400 (L): CA 54.576 54.576 54.405 0.171 RESID 400 (L): CB 42.891 42.891 41.796 1.095 RESID 400 (L): H 7.170 7.170 7.499 -0.329 RESID 401 (N): N 115.087 115.087 114.140 0.947 RESID 401 (N): HA 4.338 4.338 4.440 -0.102 RESID 401 (N): CA 54.585 54.585 54.965 -0.380 RESID 401 (N): CB 37.123 37.123 36.972 0.151 RESID 401 (N): H 8.030 8.030 7.672 0.358 RESID 402 (I): N 114.032 114.032 116.258 -2.226 RESID 402 (I): HA 4.014 4.014 3.988 0.026 RESID 402 (I): CA 63.796 63.796 64.328 -0.531 RESID 402 (I): CB 40.174 40.174 39.005 1.169 RESID 402 (I): H 7.952 7.952 7.686 0.266 RESID 403 (I): N 116.659 116.659 118.526 -1.867 RESID 403 (I): HA 5.098 5.098 4.711 0.387 RESID 403 (I): CA 59.065 59.065 58.695 0.370 RESID 403 (I): CB 43.348 43.348 37.547 5.801 RESID 403 (I): H 7.045 7.045 7.424 -0.379 RESID 404 (R): N 123.081 123.081 128.437 -5.356 RESID 404 (R): HA 4.743 4.743 4.848 -0.105 RESID 404 (R): CA 54.266 54.266 53.645 0.621 RESID 404 (R): CB 34.517 34.517 33.357 1.160 RESID 404 (R): H 8.921 8.921 9.320 -0.399 RESID 405 (K): N 125.572 125.572 125.681 -0.109 RESID 405 (K): HA 4.104 4.104 4.237 -0.133 RESID 405 (K): CA 56.495 56.495 55.771 0.724 RESID 405 (K): CB 32.578 32.578 33.169 -0.591 RESID 405 (K): H 8.429 8.429 8.492 -0.063 RESID 406 (E): N 128.191 128.191 123.207 4.984 RESID 406 (E): HA 4.470 4.470 4.544 -0.074 RESID 406 (E): CA 53.728 53.728 53.544 0.184 RESID 406 (E): CB 29.630 29.630 28.704 0.926 RESID 406 (E): H 8.036 8.036 8.498 -0.462 RESID 407 (P): HA 4.307 4.307 4.152 0.155 RESID 407 (P): CA 63.372 63.372 64.267 -0.895 RESID 407 (P): CB 31.977 31.977 31.659 0.318 RESID 408 (G): N 109.685 109.685 111.933 -2.248 RESID 408 (G): CA 45.324 45.324 44.760 0.564 RESID 408 (G): H 8.586 8.586 8.447 0.139 RESID 409 (Q): N 116.861 116.861 120.329 -3.468 RESID 409 (Q): HA 4.499 4.499 4.515 -0.016 RESID 409 (Q): CA 54.489 54.489 54.404 0.085 RESID 409 (Q): CB 30.954 30.954 29.421 1.533 RESID 409 (Q): H 7.664 7.664 7.914 -0.250 RESID 410 (R): N 120.355 120.355 125.490 -5.135 RESID 410 (R): HA 4.287 4.287 4.075 0.212 RESID 410 (R): CA 56.796 56.796 58.599 -1.803 RESID 410 (R): CB 31.325 31.325 30.489 0.836 RESID 410 (R): H 8.292 8.292 8.681 -0.389 RESID 411 (L): N 119.399 119.399 119.161 0.238 RESID 411 (L): HA 4.088 4.088 4.421 -0.333 RESID 411 (L): CA 54.972 54.972 53.938 1.034 RESID 411 (L): CB 40.084 40.084 41.871 -1.787 RESID 411 (L): H 8.514 8.514 7.948 0.566 RESID 412 (L): N 119.273 119.273 120.962 -1.689 RESID 412 (L): HA 5.076 5.076 4.485 0.591 RESID 412 (L): CA 53.092 53.092 53.747 -0.655 RESID 412 (L): CB 45.371 45.371 43.092 2.279 RESID 412 (L): H 6.801 6.801 7.123 -0.322 RESID 413 (F): N 122.124 122.124 124.436 -2.312 RESID 413 (F): HA 4.875 4.875 4.604 0.271 RESID 413 (F): CA 55.828 55.828 56.406 -0.578 RESID 413 (F): CB 44.513 44.513 42.576 1.937 RESID 413 (F): H 8.680 8.680 8.606 0.074 RESID 414 (R): N 119.572 119.572 121.231 -1.659 RESID 414 (R): HA 5.595 5.595 5.319 0.276 RESID 414 (R): CA 54.215 54.215 54.237 -0.022 RESID 414 (R): CB 35.850 35.850 34.662 1.188 RESID 414 (R): H 9.129 9.129 8.820 0.309 RESID 415 (F): N 124.506 124.506 127.082 -2.576 RESID 415 (F): HA 5.079 5.079 4.939 0.140 RESID 415 (F): CA 59.283 59.283 59.744 -0.461 RESID 415 (F): CB 40.630 40.630 39.446 1.184 RESID 415 (F): H 9.047 9.047 9.489 -0.442 RESID 416 (M): N 121.289 121.289 125.626 -4.337 RESID 416 (M): HA 4.641 4.641 4.585 0.056 RESID 416 (M): CA 54.830 54.830 55.106 -0.276 RESID 416 (M): CB 31.469 31.469 33.570 -2.101 RESID 416 (M): H 8.659 8.659 8.914 -0.255 RESID 417 (K): N 117.682 117.682 119.811 -2.129 RESID 417 (K): HA 4.847 4.847 4.606 0.241 RESID 417 (K): CA 54.609 54.609 55.365 -0.756 RESID 417 (K): CB 37.575 37.575 34.181 3.394 RESID 417 (K): H 7.665 7.665 7.669 -0.004 RESID 418 (T): N 112.821 112.821 114.407 -1.586 RESID 418 (T): HA 4.396 4.396 4.921 -0.525 RESID 418 (T): CA 59.533 59.533 58.766 0.767 RESID 418 (T): CB 68.060 68.060 70.284 -2.224 RESID 418 (T): H 8.691 8.691 8.335 0.356 RESID 419 (P): HA 3.844 3.844 4.323 -0.479 RESID 419 (P): CA 65.323 65.323 64.681 0.642 RESID 419 (P): CB 31.576 31.576 31.803 -0.227 RESID 420 (D): N 115.069 115.069 118.988 -3.919 RESID 420 (D): HA 4.322 4.322 4.327 -0.005 RESID 420 (D): CA 56.168 56.168 57.517 -1.349 RESID 420 (D): CB 40.514 40.514 40.927 -0.413 RESID 420 (D): H 8.009 8.009 7.806 0.203 RESID 421 (E): N 119.985 119.985 118.494 1.491 RESID 421 (E): HA 4.026 4.026 4.109 -0.083 RESID 421 (E): CA 58.203 58.203 58.539 -0.336 RESID 421 (E): CB 30.432 30.432 29.604 0.828 RESID 421 (E): H 7.734 7.734 7.637 0.097 RESID 422 (I): N 120.395 120.395 120.565 -0.170 RESID 422 (I): HA 3.718 3.718 3.723 -0.005 RESID 422 (I): CA 63.492 63.492 64.344 -0.852 RESID 422 (I): CB 38.128 38.128 37.922 0.206 RESID 422 (I): H 7.935 7.935 7.256 0.679 RESID 423 (M): N 119.942 119.942 119.545 0.397 RESID 423 (M): HA 4.414 4.414 4.207 0.207 RESID 423 (M): CA 56.549 56.549 56.009 0.540 RESID 423 (M): CB 32.529 32.529 31.606 0.923 RESID 423 (M): H 8.275 8.275 8.015 0.260 RESID 424 (S): N 114.612 114.612 114.572 0.040 RESID 424 (S): HA 4.451 4.451 4.334 0.117 RESID 424 (S): CA 58.975 58.975 59.700 -0.725 RESID 424 (S): CB 64.057 64.057 63.257 0.800 RESID 424 (S): H 7.924 7.924 7.594 0.330 RESID 425 (G): N 110.795 110.795 110.421 0.374 RESID 425 (G): CA 45.853 45.853 44.450 1.403 RESID 425 (G): H 8.107 8.107 7.616 0.491 N HA C CA CB H RESID 328 (M): 0.402 -0.248 ----- -0.093 -1.204 0.012 RESID 329 (G): 0.342 ----- ----- 0.503 ----- -0.088 RESID 330 (R): -3.267 -0.110 ----- 0.611 -2.384 0.447 RESID 331 (I): -3.360 -0.287 ----- 1.335 1.694 -0.349 RESID 332 (A): -5.432 -0.455 ----- 1.911 -2.023 -0.081 RESID 333 (D): -2.868 0.048 ----- 0.320 0.139 -0.548 RESID 334 (S): -0.576 0.014 ----- 1.109 0.358 -0.048 RESID 336 (L): ----- 0.448 ----- -0.906 0.963 ----- RESID 337 (L): ----- -0.048 ----- 0.314 -1.746 ----- RESID 338 (W): ----- ----- ----- ----- 0.151 ----- RESID 339 (D): ----- 0.148 ----- -0.605 0.962 ----- RESID 340 (Y): 0.883 -0.214 ----- 0.406 0.609 0.305 RESID 341 (V): -4.495 -0.280 ----- -0.033 -0.702 0.591 RESID 342 (Y): -0.815 -0.321 ----- 1.430 -0.457 -0.388 RESID 343 (Q): 0.458 0.026 ----- -0.329 -1.247 -0.089 RESID 344 (L): 1.788 -0.301 ----- 0.454 -0.072 0.130 RESID 345 (L): -1.394 -0.497 ----- -0.715 0.199 -0.456 RESID 346 (S): -2.249 0.359 ----- -2.411 0.115 -0.157 RESID 347 (D): 1.572 0.032 ----- -0.807 2.423 -0.073 RESID 348 (S): 5.836 0.204 ----- 1.672 -0.162 0.439 RESID 349 (R): 1.524 0.010 ----- -0.083 -0.026 0.425 RESID 350 (Y): 2.094 0.179 ----- 1.109 -1.044 0.832 RESID 351 (E): 1.207 0.501 ----- 2.357 -0.048 -0.013 RESID 352 (N): -0.008 0.232 ----- 0.116 -0.779 0.877 RESID 353 (F): 0.763 0.313 ----- 0.458 1.101 0.803 RESID 354 (I): 1.740 0.104 ----- -0.237 -0.059 0.954 RESID 355 (R): -3.323 0.084 ----- 1.346 0.805 0.633 RESID 356 (W): 0.874 -0.098 ----- -0.088 1.475 0.465 RESID 357 (E): 0.680 0.407 ----- -0.795 0.647 1.012 RESID 358 (D): -3.075 -0.121 ----- -0.073 0.001 -0.489 RESID 359 (K): 1.564 -0.557 ----- 1.062 0.228 0.457 RESID 360 (E): 2.318 -0.179 ----- 1.243 -0.792 -0.006 RESID 361 (S): -0.053 -0.150 ----- -0.396 0.020 -0.766 RESID 362 (K): -0.390 -0.316 ----- -0.042 -0.799 0.146 RESID 363 (I): -1.208 0.614 ----- -0.674 0.533 0.435 RESID 364 (F): 2.362 0.176 ----- 0.143 1.498 0.783 RESID 365 (R): -0.885 0.520 ----- -0.439 1.445 0.286 RESID 366 (I): -2.447 -0.012 ----- 2.881 1.789 -0.113 RESID 367 (V): 3.163 -0.261 ----- -0.501 0.043 -0.813 RESID 368 (D): -4.309 0.220 ----- -1.002 -1.134 -0.667 RESID 369 (P): ----- -0.266 ----- 0.941 -1.078 ----- RESID 370 (N): -1.889 0.138 ----- -0.830 -0.227 0.147 RESID 371 (G): 2.815 ----- ----- 1.264 ----- -0.465 RESID 372 (L): 0.240 -0.045 ----- 0.299 0.313 1.246 RESID 373 (A): -1.015 0.316 ----- 0.077 -0.384 -0.432 RESID 374 (R): -1.736 0.063 ----- 0.469 -0.020 -0.249 RESID 375 (L): 1.838 -0.031 ----- 0.582 -0.384 -0.124 RESID 376 (W): 0.249 0.499 ----- -0.576 0.778 -0.282 RESID 377 (G): -0.901 ----- ----- 0.590 ----- 0.164 RESID 378 (N): 0.716 -0.047 ----- 0.002 -0.550 0.493 RESID 379 (H): 2.774 -0.204 ----- 0.734 0.162 0.334 RESID 380 (K): -2.314 -0.156 ----- -0.657 -0.940 0.128 RESID 381 (N): 1.060 0.088 ----- -0.146 0.151 0.362 RESID 382 (R): -3.268 0.005 ----- 1.034 0.091 0.322 RESID 383 (T): -8.089 0.046 ----- -1.038 0.876 -0.304 RESID 384 (N): -4.991 0.222 ----- -0.794 -0.943 -0.190 RESID 385 (M): -2.222 -0.131 ----- 0.168 -3.522 -0.243 RESID 386 (T): -3.898 0.125 ----- -0.382 1.364 -0.869 RESID 387 (Y): -2.698 -0.186 ----- 1.677 -1.825 0.664 RESID 388 (E): 2.946 -0.290 ----- 1.790 -0.246 1.011 RESID 389 (K): -0.396 -0.166 ----- 1.510 0.990 -0.035 RESID 390 (M): 1.077 -0.106 ----- 0.778 1.193 0.833 RESID 391 (S): -0.386 -0.225 ----- -0.353 -0.459 1.028 RESID 392 (R): 1.475 -0.121 ----- 0.928 0.430 -0.216 RESID 393 (A): 1.036 -0.049 ----- 0.232 0.017 -0.299 RESID 394 (L): -2.044 -0.065 ----- 0.396 0.018 -0.292 RESID 395 (R): -1.483 ----- ----- 0.425 0.355 -0.587 RESID 396 (H): 1.537 0.211 ----- -0.230 0.389 -0.208 RESID 397 (Y): -0.900 0.276 ----- -1.582 -0.945 -0.021 RESID 398 (Y): 3.341 0.594 ----- -0.850 -0.684 0.831 RESID 399 (K): 2.316 0.047 ----- -0.212 -0.253 0.309 RESID 400 (L): -0.104 -0.013 ----- 0.171 1.095 -0.329 RESID 401 (N): 0.947 -0.102 ----- -0.380 0.151 0.358 RESID 402 (I): -2.226 0.026 ----- -0.531 1.169 0.266 RESID 403 (I): -1.867 0.387 ----- 0.370 5.801 -0.379 RESID 404 (R): -5.356 -0.105 ----- 0.621 1.160 -0.399 RESID 405 (K): -0.109 -0.133 ----- 0.724 -0.591 -0.063 RESID 406 (E): 4.984 -0.074 ----- 0.184 0.926 -0.462 RESID 407 (P): ----- 0.155 ----- -0.895 0.318 ----- RESID 408 (G): -2.248 ----- ----- 0.564 ----- 0.139 RESID 409 (Q): -3.468 -0.016 ----- 0.085 1.533 -0.250 RESID 410 (R): -5.135 0.212 ----- -1.803 0.836 -0.389 RESID 411 (L): 0.238 -0.333 ----- 1.034 -1.787 0.566 RESID 412 (L): -1.689 0.591 ----- -0.655 2.279 -0.322 RESID 413 (F): -2.312 0.271 ----- -0.578 1.937 0.074 RESID 414 (R): -1.659 0.276 ----- -0.022 1.188 0.309 RESID 415 (F): -2.576 0.140 ----- -0.461 1.184 -0.442 RESID 416 (M): -4.337 0.056 ----- -0.276 -2.101 -0.255 RESID 417 (K): -2.129 0.241 ----- -0.756 3.394 -0.004 RESID 418 (T): -1.586 -0.525 ----- 0.767 -2.224 0.356 RESID 419 (P): ----- -0.479 ----- 0.642 -0.227 ----- RESID 420 (D): -3.919 -0.005 ----- -1.349 -0.413 0.203 RESID 421 (E): 1.491 -0.083 ----- -0.336 0.828 0.097 RESID 422 (I): -0.170 -0.005 ----- -0.852 0.206 0.679 RESID 423 (M): 0.397 0.207 ----- 0.540 0.923 0.260 RESID 424 (S): 0.040 0.117 ----- -0.725 0.800 0.330 RESID 425 (G): 0.374 ----- ----- 1.403 ----- 0.491 DATA CS_STAT_INFO N RMS: 2.545 ppm Count: 90 Average Difference: 0.642 +/- 2.476 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 101 Average Difference: -0.029 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.912 ppm Count: 97 Average Difference: -0.146 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 93 Average Difference: -0.168 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 90 Average Difference: -0.098 +/- 0.473 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 327 (H): HA 4.162 4.162 4.733 -0.571 RESID 327 (H): CA 55.462 55.462 55.023 0.439 RESID 327 (H): CB 31.790 31.790 29.182 2.608 RESID 328 (M): N 120.595 120.595 121.702 -1.107 RESID 328 (M): HA 4.357 4.357 4.320 0.037 RESID 328 (M): CA 55.551 55.551 55.208 0.343 RESID 328 (M): CB 32.034 32.034 32.953 -0.919 RESID 328 (M): H 8.491 8.491 7.302 1.189 RESID 329 (G): N 109.579 109.579 111.888 -2.309 RESID 329 (G): CA 45.429 45.429 44.638 0.791 RESID 329 (G): H 8.358 8.358 8.184 0.174 RESID 330 (R): N 120.437 120.437 120.623 -0.186 RESID 330 (R): HA 4.359 4.359 4.510 -0.151 RESID 330 (R): CA 56.424 56.424 55.691 0.733 RESID 330 (R): CB 30.584 30.584 30.649 -0.065 RESID 330 (R): H 8.189 8.189 8.381 -0.192 RESID 331 (I): N 122.393 122.393 125.481 -3.088 RESID 331 (I): HA 4.028 4.028 4.015 0.013 RESID 331 (I): CA 62.026 62.026 61.903 0.123 RESID 331 (I): CB 38.286 38.286 38.063 0.223 RESID 331 (I): H 8.201 8.201 8.586 -0.385 RESID 332 (A): N 126.469 126.469 130.589 -4.120 RESID 332 (A): HA 4.226 4.226 4.656 -0.430 RESID 332 (A): CA 53.567 53.567 51.678 1.889 RESID 332 (A): CB 18.967 18.967 20.173 -1.206 RESID 332 (A): H 8.305 8.305 8.201 0.104 RESID 333 (D): N 118.594 118.594 122.308 -3.714 RESID 333 (D): HA 4.576 4.576 4.799 -0.223 RESID 333 (D): CA 55.020 55.020 53.123 1.897 RESID 333 (D): CB 41.191 41.191 42.321 -1.130 RESID 333 (D): H 8.160 8.160 8.455 -0.295 RESID 334 (S): N 115.953 115.953 114.685 1.268 RESID 334 (S): HA 4.506 4.506 5.032 -0.525 RESID 334 (S): CA 59.522 59.522 57.439 2.083 RESID 334 (S): CB 63.669 63.669 65.362 -1.693 RESID 334 (S): H 8.157 8.157 8.048 0.109 RESID 336 (L): HA 4.607 4.607 4.274 0.333 RESID 336 (L): CA 55.263 55.263 56.159 -0.896 RESID 336 (L): CB 42.602 42.602 40.894 1.708 RESID 337 (L): HA 3.480 3.480 3.552 -0.072 RESID 337 (L): CA 58.363 58.363 58.196 0.167 RESID 337 (L): CB 39.899 39.899 41.370 -1.471 RESID 338 (W): CB 28.045 28.045 27.588 0.457 RESID 339 (D): HA 4.034 4.034 3.945 0.089 RESID 339 (D): CA 56.618 56.618 56.633 -0.015 RESID 339 (D): CB 41.291 41.291 40.082 1.209 RESID 340 (Y): N 121.073 121.073 120.987 0.086 RESID 340 (Y): HA 3.962 3.962 4.074 -0.112 RESID 340 (Y): CA 61.929 61.929 61.516 0.413 RESID 340 (Y): CB 39.301 39.301 38.693 0.608 RESID 340 (Y): H 8.049 8.049 8.161 -0.112 RESID 341 (V): N 115.321 115.321 117.945 -2.624 RESID 341 (V): HA 3.014 3.014 3.478 -0.464 RESID 341 (V): CA 66.922 66.922 66.001 0.921 RESID 341 (V): CB 30.840 30.840 31.520 -0.680 RESID 341 (V): H 8.315 8.315 7.953 0.362 RESID 342 (Y): N 118.969 118.969 120.958 -1.989 RESID 342 (Y): HA 3.664 3.664 3.957 -0.293 RESID 342 (Y): CA 62.788 62.788 61.895 0.893 RESID 342 (Y): CB 38.024 38.024 38.289 -0.265 RESID 342 (Y): H 7.734 7.734 7.498 0.236 RESID 343 (Q): N 119.354 119.354 118.017 1.337 RESID 343 (Q): HA 3.858 3.858 3.878 -0.020 RESID 343 (Q): CA 58.838 58.838 59.371 -0.533 RESID 343 (Q): CB 27.460 27.460 27.947 -0.487 RESID 343 (Q): H 8.266 8.266 7.710 0.556 RESID 344 (L): N 121.449 121.449 118.681 2.768 RESID 344 (L): HA 3.628 3.628 4.147 -0.519 RESID 344 (L): CA 57.932 57.932 56.875 1.057 RESID 344 (L): CB 41.501 41.501 41.616 -0.115 RESID 344 (L): H 7.929 7.929 7.153 0.776 RESID 345 (L): N 116.896 116.896 116.161 0.735 RESID 345 (L): HA 3.524 3.524 3.860 -0.336 RESID 345 (L): CA 56.453 56.453 56.843 -0.390 RESID 345 (L): CB 41.308 41.308 41.452 -0.144 RESID 345 (L): H 7.512 7.512 7.821 -0.309 RESID 346 (S): N 112.500 112.500 113.816 -1.316 RESID 346 (S): HA 4.534 4.534 4.233 0.301 RESID 346 (S): CA 58.809 58.809 60.946 -2.137 RESID 346 (S): CB 63.942 63.942 63.976 -0.034 RESID 346 (S): H 7.285 7.285 7.565 -0.280 RESID 347 (D): N 122.195 122.195 120.681 1.514 RESID 347 (D): HA 4.993 4.993 4.931 0.062 RESID 347 (D): CA 52.727 52.727 53.774 -1.047 RESID 347 (D): CB 43.345 43.345 41.463 1.882 RESID 347 (D): H 7.359 7.359 7.604 -0.245 RESID 348 (S): N 120.262 120.262 115.499 4.763 RESID 348 (S): HA 4.381 4.381 4.425 -0.044 RESID 348 (S): CA 61.189 61.189 58.610 2.579 RESID 348 (S): CB 63.235 63.235 62.914 0.321 RESID 348 (S): H 8.746 8.746 8.443 0.303 RESID 349 (R): N 122.834 122.834 121.032 1.802 RESID 349 (R): HA 4.130 4.130 4.139 -0.009 RESID 349 (R): CA 58.621 58.621 58.142 0.479 RESID 349 (R): CB 29.509 29.509 29.143 0.366 RESID 349 (R): H 8.648 8.648 8.496 0.152 RESID 350 (Y): N 116.420 116.420 116.162 0.258 RESID 350 (Y): HA 4.911 4.911 4.678 0.233 RESID 350 (Y): CA 58.799 58.799 57.692 1.107 RESID 350 (Y): CB 37.480 37.480 38.364 -0.884 RESID 350 (Y): H 8.326 8.326 7.656 0.670 RESID 351 (E): N 120.891 120.891 119.173 1.718 RESID 351 (E): HA 4.482 4.482 3.564 0.918 RESID 351 (E): CA 59.097 59.097 56.637 2.460 RESID 351 (E): CB 29.714 29.714 29.447 0.267 RESID 351 (E): H 7.547 7.547 7.355 0.192 RESID 352 (N): N 114.663 114.663 113.771 0.892 RESID 352 (N): HA 4.509 4.509 4.242 0.267 RESID 352 (N): CA 54.011 54.011 54.264 -0.253 RESID 352 (N): CB 36.703 36.703 37.379 -0.676 RESID 352 (N): H 8.686 8.686 8.101 0.585 RESID 353 (F): N 115.652 115.652 116.652 -1.000 RESID 353 (F): HA 4.759 4.759 4.428 0.331 RESID 353 (F): CA 59.581 59.581 58.687 0.895 RESID 353 (F): CB 41.245 41.245 39.941 1.304 RESID 353 (F): H 8.590 8.590 7.703 0.887 RESID 354 (I): N 120.591 120.591 116.079 4.512 RESID 354 (I): HA 5.093 5.093 5.108 -0.015 RESID 354 (I): CA 59.772 59.772 60.212 -0.440 RESID 354 (I): CB 40.528 40.528 41.360 -0.832 RESID 354 (I): H 8.449 8.449 7.330 1.119 RESID 355 (R): N 121.426 121.426 126.507 -5.081 RESID 355 (R): HA 4.934 4.934 4.673 0.261 RESID 355 (R): CA 54.393 54.393 53.617 0.776 RESID 355 (R): CB 33.530 33.530 33.063 0.467 RESID 355 (R): H 8.697 8.697 7.957 0.740 RESID 356 (W): N 122.075 122.075 120.092 1.983 RESID 356 (W): HA 4.915 4.915 4.997 -0.082 RESID 356 (W): CA 58.010 58.010 56.912 1.098 RESID 356 (W): CB 30.323 30.323 29.878 0.445 RESID 356 (W): H 9.202 9.202 8.630 0.572 RESID 357 (E): N 125.590 125.590 123.442 2.148 RESID 357 (E): HA 4.684 4.684 4.458 0.226 RESID 357 (E): CA 56.880 56.880 57.860 -0.980 RESID 357 (E): CB 31.399 31.399 31.130 0.269 RESID 357 (E): H 9.567 9.567 9.046 0.521 RESID 358 (D): N 116.275 116.275 119.001 -2.726 RESID 358 (D): HA 4.781 4.781 4.951 -0.170 RESID 358 (D): CA 53.490 53.490 52.883 0.607 RESID 358 (D): CB 41.817 41.817 43.380 -1.563 RESID 358 (D): H 7.850 7.850 8.353 -0.503 RESID 359 (K): N 127.765 127.765 126.401 1.364 RESID 359 (K): HA 3.197 3.197 3.692 -0.495 RESID 359 (K): CA 60.156 60.156 58.725 1.431 RESID 359 (K): CB 32.562 32.562 32.359 0.203 RESID 359 (K): H 9.271 9.271 8.775 0.496 RESID 360 (E): N 119.670 119.670 118.492 1.178 RESID 360 (E): HA 3.934 3.934 4.096 -0.162 RESID 360 (E): CA 59.544 59.544 59.009 0.535 RESID 360 (E): CB 28.865 28.865 29.649 -0.784 RESID 360 (E): H 8.385 8.385 8.151 0.234 RESID 361 (S): N 113.358 113.358 114.430 -1.072 RESID 361 (S): HA 4.487 4.487 4.594 -0.107 RESID 361 (S): CA 58.758 58.758 58.688 0.070 RESID 361 (S): CB 63.673 63.673 63.173 0.500 RESID 361 (S): H 7.496 7.496 8.855 -1.359 RESID 362 (K): N 115.279 115.279 117.030 -1.751 RESID 362 (K): HA 3.908 3.908 4.224 -0.316 RESID 362 (K): CA 57.643 57.643 57.720 -0.077 RESID 362 (K): CB 29.578 29.578 29.891 -0.313 RESID 362 (K): H 7.761 7.761 7.490 0.271 RESID 363 (I): N 118.435 118.435 119.343 -0.908 RESID 363 (I): HA 5.377 5.377 4.794 0.583 RESID 363 (I): CA 60.421 60.421 61.070 -0.649 RESID 363 (I): CB 40.079 40.079 39.356 0.723 RESID 363 (I): H 8.296 8.296 8.132 0.164 RESID 364 (F): N 128.365 128.365 124.454 3.911 RESID 364 (F): HA 5.606 5.606 5.553 0.053 RESID 364 (F): CA 55.081 55.081 55.116 -0.035 RESID 364 (F): CB 43.894 43.894 42.824 1.070 RESID 364 (F): H 9.989 9.989 8.918 1.071 RESID 365 (R): N 120.939 120.939 120.302 0.637 RESID 365 (R): HA 5.501 5.501 4.772 0.729 RESID 365 (R): CA 53.618 53.618 54.198 -0.580 RESID 365 (R): CB 36.405 36.405 35.054 1.351 RESID 365 (R): H 9.458 9.458 8.553 0.905 RESID 366 (I): N 125.518 125.518 126.267 -0.749 RESID 366 (I): HA 4.236 4.236 4.200 0.036 RESID 366 (I): CA 62.946 62.946 60.678 2.268 RESID 366 (I): CB 37.619 37.619 36.388 1.231 RESID 366 (I): H 8.683 8.683 8.560 0.123 RESID 367 (V): N 129.389 129.389 127.395 1.994 RESID 367 (V): HA 3.684 3.684 4.150 -0.466 RESID 367 (V): CA 64.127 64.127 63.528 0.599 RESID 367 (V): CB 32.702 32.702 32.972 -0.270 RESID 367 (V): H 7.868 7.868 8.871 -1.003 RESID 368 (D): N 114.973 114.973 120.293 -5.320 RESID 368 (D): HA 5.241 5.241 5.081 0.160 RESID 368 (D): CA 50.192 50.192 51.264 -1.072 RESID 368 (D): CB 41.851 41.851 43.516 -1.665 RESID 368 (D): H 7.348 7.348 7.914 -0.566 RESID 369 (P): HA 3.837 3.837 4.031 -0.194 RESID 369 (P): CA 65.507 65.507 64.373 1.135 RESID 369 (P): CB 30.928 30.928 31.725 -0.797 RESID 370 (N): N 115.537 115.537 116.570 -1.033 RESID 370 (N): HA 4.595 4.595 4.502 0.093 RESID 370 (N): CA 56.285 56.285 56.018 0.267 RESID 370 (N): CB 37.764 37.764 37.874 -0.110 RESID 370 (N): H 8.171 8.171 8.281 -0.110 RESID 371 (G): N 111.639 111.639 107.944 3.695 RESID 371 (G): CA 47.822 47.822 46.361 1.461 RESID 371 (G): H 8.658 8.658 9.044 -0.386 RESID 372 (L): N 123.095 123.095 122.404 0.691 RESID 372 (L): HA 4.055 4.055 4.005 0.050 RESID 372 (L): CA 57.877 57.877 57.612 0.265 RESID 372 (L): CB 41.994 41.994 41.611 0.383 RESID 372 (L): H 8.917 8.917 7.118 1.799 RESID 373 (A): N 120.002 120.002 120.316 -0.314 RESID 373 (A): HA 4.487 4.487 4.202 0.285 RESID 373 (A): CA 55.373 55.373 54.744 0.629 RESID 373 (A): CB 17.968 17.968 18.293 -0.325 RESID 373 (A): H 8.064 8.064 7.701 0.363 RESID 374 (R): N 118.150 118.150 119.906 -1.756 RESID 374 (R): HA 4.130 4.130 4.103 0.027 RESID 374 (R): CA 59.360 59.360 58.723 0.637 RESID 374 (R): CB 29.867 29.867 29.820 0.047 RESID 374 (R): H 7.743 7.743 8.029 -0.286 RESID 375 (L): N 121.647 121.647 119.876 1.771 RESID 375 (L): HA 4.021 4.021 4.064 -0.043 RESID 375 (L): CA 58.483 58.483 57.998 0.485 RESID 375 (L): CB 41.331 41.331 41.600 -0.269 RESID 375 (L): H 7.913 7.913 8.154 -0.241 RESID 376 (W): N 121.408 121.408 121.045 0.363 RESID 376 (W): HA 4.385 4.385 4.004 0.381 RESID 376 (W): CA 58.924 58.924 59.494 -0.570 RESID 376 (W): CB 30.389 30.389 29.585 0.804 RESID 376 (W): H 8.578 8.578 7.941 0.637 RESID 377 (G): N 105.619 105.619 106.773 -1.154 RESID 377 (G): CA 47.861 47.861 47.086 0.775 RESID 377 (G): H 8.879 8.879 8.579 0.300 RESID 378 (N): N 119.908 119.908 120.830 -0.922 RESID 378 (N): HA 4.413 4.413 4.472 -0.059 RESID 378 (N): CA 55.959 55.959 55.575 0.384 RESID 378 (N): CB 38.184 38.184 38.085 0.099 RESID 378 (N): H 8.207 8.207 8.566 -0.359 RESID 379 (H): N 121.917 121.917 120.276 1.641 RESID 379 (H): HA 4.161 4.161 4.362 -0.201 RESID 379 (H): CA 59.228 59.228 58.801 0.427 RESID 379 (H): CB 30.211 30.211 29.665 0.546 RESID 379 (H): H 8.217 8.217 8.278 -0.061 RESID 380 (K): N 115.282 115.282 116.143 -0.861 RESID 380 (K): HA 3.764 3.764 4.184 -0.420 RESID 380 (K): CA 53.883 53.883 55.390 -1.507 RESID 380 (K): CB 30.654 30.654 32.772 -2.118 RESID 380 (K): H 7.616 7.616 7.263 0.353 RESID 381 (N): N 116.851 116.851 115.226 1.625 RESID 381 (N): HA 4.283 4.283 4.242 0.041 RESID 381 (N): CA 54.166 54.166 54.214 -0.048 RESID 381 (N): CB 37.232 37.232 36.696 0.536 RESID 381 (N): H 7.751 7.751 7.983 -0.232 RESID 382 (R): N 117.725 117.725 120.596 -2.871 RESID 382 (R): HA 4.589 4.589 4.389 0.200 RESID 382 (R): CA 55.444 55.444 56.059 -0.615 RESID 382 (R): CB 31.659 31.659 31.534 0.125 RESID 382 (R): H 8.497 8.497 7.987 0.510 RESID 383 (T): N 114.270 114.270 118.304 -4.034 RESID 383 (T): HA 4.222 4.222 4.352 -0.130 RESID 383 (T): CA 62.295 62.295 61.637 0.658 RESID 383 (T): CB 69.788 69.788 69.831 -0.043 RESID 383 (T): H 8.290 8.290 8.258 0.032 RESID 384 (N): N 119.081 119.081 118.026 1.055 RESID 384 (N): HA 4.582 4.582 4.479 0.103 RESID 384 (N): CA 53.192 53.192 53.830 -0.638 RESID 384 (N): CB 37.579 37.579 38.079 -0.500 RESID 384 (N): H 8.516 8.516 8.655 -0.139 RESID 385 (M): N 119.786 119.786 119.359 0.427 RESID 385 (M): HA 4.595 4.595 4.769 -0.174 RESID 385 (M): CA 55.083 55.083 54.582 0.501 RESID 385 (M): CB 30.817 30.817 35.683 -4.866 RESID 385 (M): H 8.131 8.131 7.990 0.141 RESID 386 (T): N 113.835 113.835 119.324 -5.489 RESID 386 (T): HA 4.751 4.751 4.617 0.134 RESID 386 (T): CA 58.998 58.998 59.872 -0.874 RESID 386 (T): CB 72.307 72.307 71.131 1.176 RESID 386 (T): H 7.140 7.140 8.105 -0.965 RESID 387 (Y): N 123.576 123.576 122.823 0.753 RESID 387 (Y): HA 4.127 4.127 4.287 -0.160 RESID 387 (Y): CA 62.608 62.608 60.626 1.982 RESID 387 (Y): CB 37.133 37.133 38.959 -1.826 RESID 387 (Y): H 9.762 9.762 8.998 0.764 RESID 388 (E): N 121.159 121.159 117.515 3.644 RESID 388 (E): HA 3.828 3.828 3.972 -0.144 RESID 388 (E): CA 60.433 60.433 59.005 1.427 RESID 388 (E): CB 28.845 28.845 28.828 0.017 RESID 388 (E): H 8.902 8.902 7.931 0.971 RESID 389 (K): N 119.238 119.238 118.496 0.742 RESID 389 (K): HA 3.973 3.973 4.162 -0.189 RESID 389 (K): CA 59.921 59.921 57.621 2.300 RESID 389 (K): CB 33.160 33.160 32.268 0.892 RESID 389 (K): H 7.638 7.638 7.588 0.050 RESID 390 (M): N 122.352 122.352 120.592 1.760 RESID 390 (M): HA 3.931 3.931 4.109 -0.178 RESID 390 (M): CA 59.490 59.490 57.222 2.268 RESID 390 (M): CB 33.173 33.173 32.115 1.058 RESID 390 (M): H 8.251 8.251 7.556 0.695 RESID 391 (S): N 114.418 114.418 114.403 0.015 RESID 391 (S): HA 3.774 3.774 3.787 -0.013 RESID 391 (S): CA 61.565 61.565 61.296 0.269 RESID 391 (S): CB 62.221 62.221 62.583 -0.362 RESID 391 (S): H 8.835 8.835 8.001 0.834 RESID 392 (R): N 122.156 122.156 120.509 1.647 RESID 392 (R): HA 3.949 3.949 4.143 -0.194 RESID 392 (R): CA 59.501 59.501 58.654 0.847 RESID 392 (R): CB 29.881 29.881 30.047 -0.167 RESID 392 (R): H 7.438 7.438 7.524 -0.086 RESID 393 (A): N 122.416 122.416 122.248 0.168 RESID 393 (A): HA 4.130 4.130 4.139 -0.009 RESID 393 (A): CA 54.549 54.549 54.556 -0.007 RESID 393 (A): CB 18.281 18.281 18.212 0.070 RESID 393 (A): H 7.302 7.302 7.515 -0.213 RESID 394 (L): N 117.697 117.697 119.375 -1.678 RESID 394 (L): HA 3.818 3.818 4.193 -0.375 RESID 394 (L): CA 57.674 57.674 57.515 0.159 RESID 394 (L): CB 41.374 41.374 41.448 -0.074 RESID 394 (L): H 7.752 7.752 7.678 0.074 RESID 395 (R): N 116.406 116.406 119.716 -3.310 RESID 395 (R): CA 58.894 58.894 58.751 0.143 RESID 395 (R): CB 29.807 29.807 29.514 0.293 RESID 395 (R): H 7.586 7.586 7.967 -0.381 RESID 396 (H): N 119.567 119.567 118.667 0.900 RESID 396 (H): HA 4.375 4.375 4.204 0.171 RESID 396 (H): CA 59.395 59.395 59.400 -0.005 RESID 396 (H): CB 30.272 30.272 29.926 0.346 RESID 396 (H): H 7.416 7.416 7.625 -0.209 RESID 397 (Y): N 115.372 115.372 116.427 -1.055 RESID 397 (Y): HA 4.389 4.389 4.172 0.217 RESID 397 (Y): CA 59.093 59.093 60.446 -1.353 RESID 397 (Y): CB 36.982 36.982 37.808 -0.826 RESID 397 (Y): H 7.474 7.474 7.989 -0.515 RESID 398 (Y): N 122.029 122.029 119.722 2.307 RESID 398 (Y): HA 5.376 5.376 4.567 0.809 RESID 398 (Y): CA 57.979 57.979 59.772 -1.792 RESID 398 (Y): CB 36.767 36.767 38.338 -1.571 RESID 398 (Y): H 8.135 8.135 7.448 0.687 RESID 399 (K): N 121.044 121.044 120.318 0.726 RESID 399 (K): HA 4.145 4.145 4.090 0.055 RESID 399 (K): CA 58.758 58.758 58.927 -0.169 RESID 399 (K): CB 31.923 31.923 32.176 -0.253 RESID 399 (K): H 7.834 7.834 7.722 0.112 RESID 400 (L): N 116.263 116.263 117.293 -1.030 RESID 400 (L): HA 4.297 4.297 4.198 0.099 RESID 400 (L): CA 54.576 54.576 54.741 -0.165 RESID 400 (L): CB 42.891 42.891 42.246 0.645 RESID 400 (L): H 7.170 7.170 7.323 -0.153 RESID 401 (N): N 115.087 115.087 115.282 -0.195 RESID 401 (N): HA 4.338 4.338 4.565 -0.227 RESID 401 (N): CA 54.585 54.585 54.659 -0.074 RESID 401 (N): CB 37.123 37.123 37.376 -0.253 RESID 401 (N): H 8.030 8.030 7.533 0.497 RESID 402 (I): N 114.032 114.032 115.331 -1.299 RESID 402 (I): HA 4.014 4.014 4.107 -0.093 RESID 402 (I): CA 63.796 63.796 62.707 1.089 RESID 402 (I): CB 40.174 40.174 39.076 1.098 RESID 402 (I): H 7.952 7.952 8.152 -0.200 RESID 403 (I): N 116.659 116.659 118.620 -1.961 RESID 403 (I): HA 5.098 5.098 4.855 0.243 RESID 403 (I): CA 59.065 59.065 58.513 0.552 RESID 403 (I): CB 43.348 43.348 38.588 4.760 RESID 403 (I): H 7.045 7.045 7.397 -0.352 RESID 404 (R): N 123.081 123.081 126.813 -3.732 RESID 404 (R): HA 4.743 4.743 4.880 -0.137 RESID 404 (R): CA 54.266 54.266 54.415 -0.149 RESID 404 (R): CB 34.517 34.517 33.621 0.896 RESID 404 (R): H 8.921 8.921 9.174 -0.253 RESID 405 (K): N 125.572 125.572 126.645 -1.073 RESID 405 (K): HA 4.104 4.104 4.644 -0.540 RESID 405 (K): CA 56.495 56.495 55.361 1.134 RESID 405 (K): CB 32.578 32.578 32.845 -0.267 RESID 405 (K): H 8.429 8.429 8.656 -0.227 RESID 406 (E): N 128.191 128.191 125.659 2.532 RESID 406 (E): HA 4.470 4.470 4.279 0.191 RESID 406 (E): CA 53.728 53.728 54.306 -0.578 RESID 406 (E): CB 29.630 29.630 28.827 0.803 RESID 406 (E): H 8.036 8.036 8.391 -0.355 RESID 407 (P): HA 4.307 4.307 4.213 0.094 RESID 407 (P): CA 63.372 63.372 64.594 -1.222 RESID 407 (P): CB 31.977 31.977 31.517 0.460 RESID 408 (G): N 109.685 109.685 112.131 -2.446 RESID 408 (G): CA 45.324 45.324 44.937 0.387 RESID 408 (G): H 8.586 8.586 8.564 0.022 RESID 409 (Q): N 116.861 116.861 122.092 -5.231 RESID 409 (Q): HA 4.499 4.499 4.585 -0.086 RESID 409 (Q): CA 54.489 54.489 54.345 0.144 RESID 409 (Q): CB 30.954 30.954 29.468 1.486 RESID 409 (Q): H 7.664 7.664 8.119 -0.455 RESID 410 (R): N 120.355 120.355 122.571 -2.216 RESID 410 (R): HA 4.287 4.287 4.212 0.075 RESID 410 (R): CA 56.796 56.796 57.332 -0.536 RESID 410 (R): CB 31.325 31.325 30.470 0.855 RESID 410 (R): H 8.292 8.292 8.571 -0.279 RESID 411 (L): N 119.399 119.399 120.445 -1.046 RESID 411 (L): HA 4.088 4.088 4.374 -0.286 RESID 411 (L): CA 54.972 54.972 53.898 1.074 RESID 411 (L): CB 40.084 40.084 42.851 -2.767 RESID 411 (L): H 8.514 8.514 7.441 1.073 RESID 412 (L): N 119.273 119.273 119.391 -0.118 RESID 412 (L): HA 5.076 5.076 4.353 0.723 RESID 412 (L): CA 53.092 53.092 53.555 -0.463 RESID 412 (L): CB 45.371 45.371 43.102 2.269 RESID 412 (L): H 6.801 6.801 7.050 -0.249 RESID 413 (F): N 122.124 122.124 124.070 -1.946 RESID 413 (F): HA 4.875 4.875 5.046 -0.171 RESID 413 (F): CA 55.828 55.828 55.777 0.051 RESID 413 (F): CB 44.513 44.513 42.594 1.919 RESID 413 (F): H 8.680 8.680 7.904 0.776 RESID 414 (R): N 119.572 119.572 120.020 -0.448 RESID 414 (R): HA 5.595 5.595 5.190 0.405 RESID 414 (R): CA 54.215 54.215 55.011 -0.796 RESID 414 (R): CB 35.850 35.850 34.849 1.002 RESID 414 (R): H 9.129 9.129 8.349 0.780 RESID 415 (F): N 124.506 124.506 125.268 -0.762 RESID 415 (F): HA 5.079 5.079 4.904 0.175 RESID 415 (F): CA 59.283 59.283 58.886 0.397 RESID 415 (F): CB 40.630 40.630 39.839 0.791 RESID 415 (F): H 9.047 9.047 9.134 -0.087 RESID 416 (M): N 121.289 121.289 122.906 -1.617 RESID 416 (M): HA 4.641 4.641 4.576 0.065 RESID 416 (M): CA 54.830 54.830 55.594 -0.764 RESID 416 (M): CB 31.469 31.469 33.690 -2.221 RESID 416 (M): H 8.659 8.659 9.080 -0.421 RESID 417 (K): N 117.682 117.682 119.417 -1.735 RESID 417 (K): HA 4.847 4.847 4.755 0.092 RESID 417 (K): CA 54.609 54.609 54.532 0.077 RESID 417 (K): CB 37.575 37.575 33.977 3.598 RESID 417 (K): H 7.665 7.665 7.702 -0.037 RESID 418 (T): N 112.821 112.821 117.084 -4.263 RESID 418 (T): HA 4.396 4.396 4.855 -0.459 RESID 418 (T): CA 59.533 59.533 58.793 0.740 RESID 418 (T): CB 68.060 68.060 69.938 -1.878 RESID 418 (T): H 8.691 8.691 9.228 -0.537 RESID 419 (P): HA 3.844 3.844 4.313 -0.469 RESID 419 (P): CA 65.323 65.323 64.925 0.397 RESID 419 (P): CB 31.576 31.576 31.750 -0.174 RESID 420 (D): N 115.069 115.069 118.037 -2.968 RESID 420 (D): HA 4.322 4.322 4.331 -0.009 RESID 420 (D): CA 56.168 56.168 56.854 -0.686 RESID 420 (D): CB 40.514 40.514 39.818 0.696 RESID 420 (D): H 8.009 8.009 7.889 0.120 RESID 421 (E): N 119.985 119.985 119.609 0.376 RESID 421 (E): HA 4.026 4.026 4.088 -0.062 RESID 421 (E): CA 58.203 58.203 58.974 -0.771 RESID 421 (E): CB 30.432 30.432 29.612 0.820 RESID 421 (E): H 7.734 7.734 7.738 -0.004 RESID 422 (I): N 120.395 120.395 118.726 1.669 RESID 422 (I): HA 3.718 3.718 3.913 -0.195 RESID 422 (I): CA 63.492 63.492 63.106 0.386 RESID 422 (I): CB 38.128 38.128 38.404 -0.276 RESID 422 (I): H 7.935 7.935 7.442 0.493 RESID 423 (M): N 119.942 119.942 120.317 -0.375 RESID 423 (M): HA 4.414 4.414 4.116 0.298 RESID 423 (M): CA 56.549 56.549 58.440 -1.891 RESID 423 (M): CB 32.529 32.529 32.661 -0.132 RESID 423 (M): H 8.275 8.275 8.136 0.139 RESID 424 (S): N 114.612 114.612 112.753 1.859 RESID 424 (S): HA 4.451 4.451 4.400 0.051 RESID 424 (S): CA 58.975 58.975 59.573 -0.598 RESID 424 (S): CB 64.057 64.057 63.260 0.797 RESID 424 (S): H 7.924 7.924 7.690 0.234 RESID 425 (G): N 110.795 110.795 110.722 0.073 RESID 425 (G): CA 45.853 45.853 44.837 1.016 RESID 425 (G): H 8.107 8.107 7.622 0.485 N HA C CA CB H RESID 328 (M): -1.107 0.037 ----- 0.343 -0.919 1.189 RESID 329 (G): -2.309 ----- ----- 0.791 ----- 0.174 RESID 330 (R): -0.186 -0.151 ----- 0.733 -0.065 -0.192 RESID 331 (I): -3.088 0.013 ----- 0.123 0.223 -0.385 RESID 332 (A): -4.120 -0.430 ----- 1.889 -1.206 0.104 RESID 333 (D): -3.714 -0.223 ----- 1.897 -1.130 -0.295 RESID 334 (S): 1.268 -0.525 ----- 2.083 -1.693 0.109 RESID 336 (L): ----- 0.333 ----- -0.896 1.708 ----- RESID 337 (L): ----- -0.072 ----- 0.167 -1.471 ----- RESID 338 (W): ----- ----- ----- ----- 0.457 ----- RESID 339 (D): ----- 0.089 ----- -0.015 1.209 ----- RESID 340 (Y): 0.086 -0.112 ----- 0.413 0.608 -0.112 RESID 341 (V): -2.624 -0.464 ----- 0.921 -0.680 0.362 RESID 342 (Y): -1.989 -0.293 ----- 0.893 -0.265 0.236 RESID 343 (Q): 1.337 -0.020 ----- -0.533 -0.487 0.556 RESID 344 (L): 2.768 -0.519 ----- 1.057 -0.115 0.776 RESID 345 (L): 0.735 -0.336 ----- -0.390 -0.144 -0.309 RESID 346 (S): -1.316 0.301 ----- -2.137 -0.034 -0.280 RESID 347 (D): 1.514 0.062 ----- -1.047 1.882 -0.245 RESID 348 (S): 4.763 -0.044 ----- 2.579 0.321 0.303 RESID 349 (R): 1.802 -0.009 ----- 0.479 0.366 0.152 RESID 350 (Y): 0.258 0.233 ----- 1.107 -0.884 0.670 RESID 351 (E): 1.718 0.918 ----- 2.460 0.267 0.192 RESID 352 (N): 0.892 0.267 ----- -0.253 -0.676 0.585 RESID 353 (F): -1.000 0.331 ----- 0.895 1.304 0.887 RESID 354 (I): 4.512 -0.015 ----- -0.440 -0.832 1.119 RESID 355 (R): -5.081 0.261 ----- 0.776 0.467 0.740 RESID 356 (W): 1.983 -0.082 ----- 1.098 0.445 0.572 RESID 357 (E): 2.148 0.226 ----- -0.980 0.269 0.521 RESID 358 (D): -2.726 -0.170 ----- 0.607 -1.563 -0.503 RESID 359 (K): 1.364 -0.495 ----- 1.431 0.203 0.496 RESID 360 (E): 1.178 -0.162 ----- 0.535 -0.784 0.234 RESID 361 (S): -1.072 -0.107 ----- 0.070 0.500 -1.359 RESID 362 (K): -1.751 -0.316 ----- -0.077 -0.313 0.271 RESID 363 (I): -0.908 0.583 ----- -0.649 0.723 0.164 RESID 364 (F): 3.911 0.053 ----- -0.035 1.070 1.071 RESID 365 (R): 0.637 0.729 ----- -0.580 1.351 0.905 RESID 366 (I): -0.749 0.036 ----- 2.268 1.231 0.123 RESID 367 (V): 1.994 -0.466 ----- 0.599 -0.270 -1.003 RESID 368 (D): -5.320 0.160 ----- -1.072 -1.665 -0.566 RESID 369 (P): ----- -0.194 ----- 1.135 -0.797 ----- RESID 370 (N): -1.033 0.093 ----- 0.267 -0.110 -0.110 RESID 371 (G): 3.695 ----- ----- 1.461 ----- -0.386 RESID 372 (L): 0.691 0.050 ----- 0.265 0.383 1.799 RESID 373 (A): -0.314 0.285 ----- 0.629 -0.325 0.363 RESID 374 (R): -1.756 0.027 ----- 0.637 0.047 -0.286 RESID 375 (L): 1.771 -0.043 ----- 0.485 -0.269 -0.241 RESID 376 (W): 0.363 0.381 ----- -0.570 0.804 0.637 RESID 377 (G): -1.154 ----- ----- 0.775 ----- 0.300 RESID 378 (N): -0.922 -0.059 ----- 0.384 0.099 -0.359 RESID 379 (H): 1.641 -0.201 ----- 0.427 0.546 -0.061 RESID 380 (K): -0.861 -0.420 ----- -1.507 -2.118 0.353 RESID 381 (N): 1.625 0.041 ----- -0.048 0.536 -0.232 RESID 382 (R): -2.871 0.200 ----- -0.615 0.125 0.510 RESID 383 (T): -4.034 -0.130 ----- 0.658 -0.043 0.032 RESID 384 (N): 1.055 0.103 ----- -0.638 -0.500 -0.139 RESID 385 (M): 0.427 -0.174 ----- 0.501 -4.866 0.141 RESID 386 (T): -5.489 0.134 ----- -0.874 1.176 -0.965 RESID 387 (Y): 0.753 -0.160 ----- 1.982 -1.826 0.764 RESID 388 (E): 3.644 -0.144 ----- 1.427 0.017 0.971 RESID 389 (K): 0.742 -0.189 ----- 2.300 0.892 0.050 RESID 390 (M): 1.760 -0.178 ----- 2.268 1.058 0.695 RESID 391 (S): 0.015 -0.013 ----- 0.269 -0.362 0.834 RESID 392 (R): 1.647 -0.194 ----- 0.847 -0.167 -0.086 RESID 393 (A): 0.168 -0.009 ----- -0.007 0.070 -0.213 RESID 394 (L): -1.678 -0.375 ----- 0.159 -0.074 0.074 RESID 395 (R): -3.310 ----- ----- 0.143 0.293 -0.381 RESID 396 (H): 0.900 0.171 ----- -0.005 0.346 -0.209 RESID 397 (Y): -1.055 0.217 ----- -1.353 -0.826 -0.515 RESID 398 (Y): 2.307 0.809 ----- -1.792 -1.571 0.687 RESID 399 (K): 0.726 0.055 ----- -0.169 -0.253 0.112 RESID 400 (L): -1.030 0.099 ----- -0.165 0.645 -0.153 RESID 401 (N): -0.195 -0.227 ----- -0.074 -0.253 0.497 RESID 402 (I): -1.299 -0.093 ----- 1.089 1.098 -0.200 RESID 403 (I): -1.961 0.243 ----- 0.552 4.760 -0.352 RESID 404 (R): -3.732 -0.137 ----- -0.149 0.896 -0.253 RESID 405 (K): -1.073 -0.540 ----- 1.134 -0.267 -0.227 RESID 406 (E): 2.532 0.191 ----- -0.578 0.803 -0.355 RESID 407 (P): ----- 0.094 ----- -1.222 0.460 ----- RESID 408 (G): -2.446 ----- ----- 0.387 ----- 0.022 RESID 409 (Q): -5.231 -0.086 ----- 0.144 1.486 -0.455 RESID 410 (R): -2.216 0.075 ----- -0.536 0.855 -0.279 RESID 411 (L): -1.046 -0.286 ----- 1.074 -2.767 1.073 RESID 412 (L): -0.118 0.723 ----- -0.463 2.269 -0.249 RESID 413 (F): -1.946 -0.171 ----- 0.051 1.919 0.776 RESID 414 (R): -0.448 0.405 ----- -0.796 1.002 0.780 RESID 415 (F): -0.762 0.175 ----- 0.397 0.791 -0.087 RESID 416 (M): -1.617 0.065 ----- -0.764 -2.221 -0.421 RESID 417 (K): -1.735 0.092 ----- 0.077 3.598 -0.037 RESID 418 (T): -4.263 -0.459 ----- 0.740 -1.878 -0.537 RESID 419 (P): ----- -0.469 ----- 0.397 -0.174 ----- RESID 420 (D): -2.968 -0.009 ----- -0.686 0.696 0.120 RESID 421 (E): 0.376 -0.062 ----- -0.771 0.820 -0.004 RESID 422 (I): 1.669 -0.195 ----- 0.386 -0.276 0.493 RESID 423 (M): -0.375 0.298 ----- -1.891 -0.132 0.139 RESID 424 (S): 1.859 0.051 ----- -0.598 0.797 0.234 RESID 425 (G): 0.073 ----- ----- 1.016 ----- 0.485 DATA CS_STAT_INFO N RMS: 2.265 ppm Count: 90 Average Difference: 0.363 +/- 2.249 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 101 Average Difference: -0.016 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 97 Average Difference: -0.265 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 93 Average Difference: -0.099 +/- 1.281 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 90 Average Difference: -0.138 +/- 0.532 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 327 (H): HA 4.162 4.162 4.586 -0.424 RESID 327 (H): CA 55.462 55.462 56.200 -0.738 RESID 327 (H): CB 31.790 31.790 30.287 1.503 RESID 328 (M): N 120.595 120.595 123.336 -2.741 RESID 328 (M): HA 4.357 4.357 4.690 -0.333 RESID 328 (M): CA 55.551 55.551 55.536 0.015 RESID 328 (M): CB 32.034 32.034 34.301 -2.267 RESID 328 (M): H 8.491 8.491 8.164 0.327 RESID 329 (G): N 109.579 109.579 107.768 1.811 RESID 329 (G): CA 45.429 45.429 44.639 0.791 RESID 329 (G): H 8.358 8.358 8.563 -0.205 RESID 330 (R): N 120.437 120.437 120.975 -0.538 RESID 330 (R): HA 4.359 4.359 4.709 -0.350 RESID 330 (R): CA 56.424 56.424 55.000 1.424 RESID 330 (R): CB 30.584 30.584 32.717 -2.132 RESID 330 (R): H 8.189 8.189 8.103 0.086 RESID 331 (I): N 122.393 122.393 124.045 -1.652 RESID 331 (I): HA 4.028 4.028 4.130 -0.102 RESID 331 (I): CA 62.026 62.026 60.679 1.347 RESID 331 (I): CB 38.286 38.286 36.477 1.809 RESID 331 (I): H 8.201 8.201 8.447 -0.246 RESID 332 (A): N 126.469 126.469 130.713 -4.244 RESID 332 (A): HA 4.226 4.226 4.341 -0.115 RESID 332 (A): CA 53.567 53.567 52.401 1.166 RESID 332 (A): CB 18.967 18.967 19.553 -0.586 RESID 332 (A): H 8.305 8.305 8.336 -0.031 RESID 333 (D): N 118.594 118.594 122.106 -3.512 RESID 333 (D): HA 4.576 4.576 4.457 0.119 RESID 333 (D): CA 55.020 55.020 54.766 0.254 RESID 333 (D): CB 41.191 41.191 41.299 -0.108 RESID 333 (D): H 8.160 8.160 8.647 -0.487 RESID 334 (S): N 115.953 115.953 116.446 -0.493 RESID 334 (S): HA 4.506 4.506 4.430 0.076 RESID 334 (S): CA 59.522 59.522 57.504 2.018 RESID 334 (S): CB 63.669 63.669 64.747 -1.078 RESID 334 (S): H 8.157 8.157 8.222 -0.065 RESID 336 (L): HA 4.607 4.607 4.552 0.055 RESID 336 (L): CA 55.263 55.263 55.374 -0.111 RESID 336 (L): CB 42.602 42.602 42.215 0.387 RESID 337 (L): HA 3.480 3.480 3.891 -0.411 RESID 337 (L): CA 58.363 58.363 58.360 0.003 RESID 337 (L): CB 39.899 39.899 41.639 -1.740 RESID 338 (W): CB 28.045 28.045 27.872 0.173 RESID 339 (D): HA 4.034 4.034 3.955 0.079 RESID 339 (D): CA 56.618 56.618 57.126 -0.508 RESID 339 (D): CB 41.291 41.291 40.405 0.886 RESID 340 (Y): N 121.073 121.073 120.942 0.131 RESID 340 (Y): HA 3.962 3.962 4.257 -0.295 RESID 340 (Y): CA 61.929 61.929 61.410 0.520 RESID 340 (Y): CB 39.301 39.301 39.115 0.186 RESID 340 (Y): H 8.049 8.049 7.511 0.538 RESID 341 (V): N 115.321 115.321 118.676 -3.355 RESID 341 (V): HA 3.014 3.014 3.637 -0.623 RESID 341 (V): CA 66.922 66.922 66.362 0.560 RESID 341 (V): CB 30.840 30.840 31.029 -0.189 RESID 341 (V): H 8.315 8.315 8.566 -0.251 RESID 342 (Y): N 118.969 118.969 120.801 -1.832 RESID 342 (Y): HA 3.664 3.664 4.048 -0.384 RESID 342 (Y): CA 62.788 62.788 62.153 0.635 RESID 342 (Y): CB 38.024 38.024 38.251 -0.227 RESID 342 (Y): H 7.734 7.734 7.920 -0.186 RESID 343 (Q): N 119.354 119.354 118.683 0.671 RESID 343 (Q): HA 3.858 3.858 3.911 -0.053 RESID 343 (Q): CA 58.838 58.838 58.466 0.372 RESID 343 (Q): CB 27.460 27.460 27.767 -0.307 RESID 343 (Q): H 8.266 8.266 7.668 0.598 RESID 344 (L): N 121.449 121.449 118.733 2.716 RESID 344 (L): HA 3.628 3.628 3.951 -0.323 RESID 344 (L): CA 57.932 57.932 57.089 0.843 RESID 344 (L): CB 41.501 41.501 41.740 -0.239 RESID 344 (L): H 7.929 7.929 7.190 0.739 RESID 345 (L): N 116.896 116.896 117.743 -0.847 RESID 345 (L): HA 3.524 3.524 4.002 -0.478 RESID 345 (L): CA 56.453 56.453 57.294 -0.841 RESID 345 (L): CB 41.308 41.308 41.380 -0.072 RESID 345 (L): H 7.512 7.512 8.408 -0.896 RESID 346 (S): N 112.500 112.500 114.721 -2.221 RESID 346 (S): HA 4.534 4.534 4.219 0.315 RESID 346 (S): CA 58.809 58.809 60.700 -1.891 RESID 346 (S): CB 63.942 63.942 63.341 0.601 RESID 346 (S): H 7.285 7.285 7.675 -0.390 RESID 347 (D): N 122.195 122.195 120.435 1.760 RESID 347 (D): HA 4.993 4.993 5.098 -0.105 RESID 347 (D): CA 52.727 52.727 53.685 -0.958 RESID 347 (D): CB 43.345 43.345 41.643 1.702 RESID 347 (D): H 7.359 7.359 7.556 -0.197 RESID 348 (S): N 120.262 120.262 113.939 6.323 RESID 348 (S): HA 4.381 4.381 4.352 0.029 RESID 348 (S): CA 61.189 61.189 59.634 1.555 RESID 348 (S): CB 63.235 63.235 63.502 -0.267 RESID 348 (S): H 8.746 8.746 8.239 0.507 RESID 349 (R): N 122.834 122.834 120.943 1.891 RESID 349 (R): HA 4.130 4.130 4.115 0.015 RESID 349 (R): CA 58.621 58.621 58.068 0.553 RESID 349 (R): CB 29.509 29.509 29.323 0.186 RESID 349 (R): H 8.648 8.648 8.102 0.546 RESID 350 (Y): N 116.420 116.420 117.287 -0.867 RESID 350 (Y): HA 4.911 4.911 4.716 0.195 RESID 350 (Y): CA 58.799 58.799 58.175 0.624 RESID 350 (Y): CB 37.480 37.480 39.060 -1.580 RESID 350 (Y): H 8.326 8.326 7.518 0.808 RESID 351 (E): N 120.891 120.891 118.897 1.994 RESID 351 (E): HA 4.482 4.482 3.907 0.575 RESID 351 (E): CA 59.097 59.097 56.106 2.991 RESID 351 (E): CB 29.714 29.714 29.532 0.182 RESID 351 (E): H 7.547 7.547 7.597 -0.050 RESID 352 (N): N 114.663 114.663 115.232 -0.569 RESID 352 (N): HA 4.509 4.509 4.311 0.198 RESID 352 (N): CA 54.011 54.011 53.818 0.193 RESID 352 (N): CB 36.703 36.703 36.859 -0.156 RESID 352 (N): H 8.686 8.686 7.689 0.997 RESID 353 (F): N 115.652 115.652 115.372 0.280 RESID 353 (F): HA 4.759 4.759 4.535 0.224 RESID 353 (F): CA 59.581 59.581 58.668 0.913 RESID 353 (F): CB 41.245 41.245 40.887 0.358 RESID 353 (F): H 8.590 8.590 8.290 0.300 RESID 354 (I): N 120.591 120.591 119.694 0.897 RESID 354 (I): HA 5.093 5.093 5.063 0.030 RESID 354 (I): CA 59.772 59.772 60.022 -0.250 RESID 354 (I): CB 40.528 40.528 40.099 0.429 RESID 354 (I): H 8.449 8.449 8.847 -0.398 RESID 355 (R): N 121.426 121.426 125.954 -4.528 RESID 355 (R): HA 4.934 4.934 4.683 0.251 RESID 355 (R): CA 54.393 54.393 53.057 1.336 RESID 355 (R): CB 33.530 33.530 32.043 1.487 RESID 355 (R): H 8.697 8.697 8.162 0.535 RESID 356 (W): N 122.075 122.075 120.358 1.717 RESID 356 (W): HA 4.915 4.915 5.144 -0.229 RESID 356 (W): CA 58.010 58.010 57.120 0.890 RESID 356 (W): CB 30.323 30.323 29.395 0.928 RESID 356 (W): H 9.202 9.202 8.862 0.340 RESID 357 (E): N 125.590 125.590 121.449 4.141 RESID 357 (E): HA 4.684 4.684 4.310 0.374 RESID 357 (E): CA 56.880 56.880 58.353 -1.474 RESID 357 (E): CB 31.399 31.399 30.687 0.712 RESID 357 (E): H 9.567 9.567 8.704 0.863 RESID 358 (D): N 116.275 116.275 117.498 -1.223 RESID 358 (D): HA 4.781 4.781 4.837 -0.056 RESID 358 (D): CA 53.490 53.490 54.180 -0.690 RESID 358 (D): CB 41.817 41.817 42.945 -1.128 RESID 358 (D): H 7.850 7.850 7.957 -0.107 RESID 359 (K): N 127.765 127.765 125.829 1.936 RESID 359 (K): HA 3.197 3.197 3.617 -0.420 RESID 359 (K): CA 60.156 60.156 58.701 1.455 RESID 359 (K): CB 32.562 32.562 32.354 0.208 RESID 359 (K): H 9.271 9.271 8.605 0.666 RESID 360 (E): N 119.670 119.670 118.107 1.563 RESID 360 (E): HA 3.934 3.934 4.056 -0.122 RESID 360 (E): CA 59.544 59.544 59.155 0.389 RESID 360 (E): CB 28.865 28.865 29.451 -0.586 RESID 360 (E): H 8.385 8.385 8.110 0.275 RESID 361 (S): N 113.358 113.358 113.715 -0.357 RESID 361 (S): HA 4.487 4.487 4.404 0.083 RESID 361 (S): CA 58.758 58.758 59.471 -0.713 RESID 361 (S): CB 63.673 63.673 63.266 0.408 RESID 361 (S): H 7.496 7.496 8.950 -1.454 RESID 362 (K): N 115.279 115.279 115.693 -0.414 RESID 362 (K): HA 3.908 3.908 4.247 -0.339 RESID 362 (K): CA 57.643 57.643 57.508 0.135 RESID 362 (K): CB 29.578 29.578 30.095 -0.517 RESID 362 (K): H 7.761 7.761 7.438 0.323 RESID 363 (I): N 118.435 118.435 118.900 -0.465 RESID 363 (I): HA 5.377 5.377 5.102 0.275 RESID 363 (I): CA 60.421 60.421 60.687 -0.266 RESID 363 (I): CB 40.079 40.079 39.923 0.156 RESID 363 (I): H 8.296 8.296 7.787 0.509 RESID 364 (F): N 128.365 128.365 123.851 4.514 RESID 364 (F): HA 5.606 5.606 5.499 0.107 RESID 364 (F): CA 55.081 55.081 55.221 -0.140 RESID 364 (F): CB 43.894 43.894 42.542 1.352 RESID 364 (F): H 9.989 9.989 9.215 0.774 RESID 365 (R): N 120.939 120.939 120.989 -0.050 RESID 365 (R): HA 5.501 5.501 5.425 0.076 RESID 365 (R): CA 53.618 53.618 53.563 0.055 RESID 365 (R): CB 36.405 36.405 35.117 1.288 RESID 365 (R): H 9.458 9.458 9.173 0.285 RESID 366 (I): N 125.518 125.518 127.276 -1.758 RESID 366 (I): HA 4.236 4.236 4.192 0.044 RESID 366 (I): CA 62.946 62.946 60.961 1.985 RESID 366 (I): CB 37.619 37.619 35.941 1.678 RESID 366 (I): H 8.683 8.683 8.753 -0.070 RESID 367 (V): N 129.389 129.389 127.158 2.231 RESID 367 (V): HA 3.684 3.684 4.219 -0.535 RESID 367 (V): CA 64.127 64.127 63.740 0.387 RESID 367 (V): CB 32.702 32.702 32.756 -0.054 RESID 367 (V): H 7.868 7.868 8.953 -1.085 RESID 368 (D): N 114.973 114.973 120.179 -5.206 RESID 368 (D): HA 5.241 5.241 5.096 0.145 RESID 368 (D): CA 50.192 50.192 51.518 -1.326 RESID 368 (D): CB 41.851 41.851 43.731 -1.880 RESID 368 (D): H 7.348 7.348 8.079 -0.731 RESID 369 (P): HA 3.837 3.837 4.257 -0.420 RESID 369 (P): CA 65.507 65.507 64.609 0.898 RESID 369 (P): CB 30.928 30.928 31.989 -1.061 RESID 370 (N): N 115.537 115.537 118.245 -2.708 RESID 370 (N): HA 4.595 4.595 4.514 0.081 RESID 370 (N): CA 56.285 56.285 55.996 0.289 RESID 370 (N): CB 37.764 37.764 38.279 -0.515 RESID 370 (N): H 8.171 8.171 7.750 0.421 RESID 371 (G): N 111.639 111.639 107.832 3.807 RESID 371 (G): CA 47.822 47.822 46.405 1.417 RESID 371 (G): H 8.658 8.658 9.157 -0.499 RESID 372 (L): N 123.095 123.095 122.763 0.332 RESID 372 (L): HA 4.055 4.055 3.995 0.060 RESID 372 (L): CA 57.877 57.877 57.785 0.092 RESID 372 (L): CB 41.994 41.994 41.733 0.261 RESID 372 (L): H 8.917 8.917 7.243 1.674 RESID 373 (A): N 120.002 120.002 120.582 -0.580 RESID 373 (A): HA 4.487 4.487 4.094 0.393 RESID 373 (A): CA 55.373 55.373 55.062 0.311 RESID 373 (A): CB 17.968 17.968 18.361 -0.393 RESID 373 (A): H 8.064 8.064 7.752 0.312 RESID 374 (R): N 118.150 118.150 119.955 -1.805 RESID 374 (R): HA 4.130 4.130 4.026 0.104 RESID 374 (R): CA 59.360 59.360 59.637 -0.277 RESID 374 (R): CB 29.867 29.867 30.220 -0.352 RESID 374 (R): H 7.743 7.743 8.058 -0.315 RESID 375 (L): N 121.647 121.647 118.988 2.659 RESID 375 (L): HA 4.021 4.021 4.069 -0.048 RESID 375 (L): CA 58.483 58.483 57.691 0.791 RESID 375 (L): CB 41.331 41.331 41.583 -0.252 RESID 375 (L): H 7.913 7.913 8.005 -0.092 RESID 376 (W): N 121.408 121.408 121.274 0.134 RESID 376 (W): HA 4.385 4.385 4.139 0.246 RESID 376 (W): CA 58.924 58.924 59.794 -0.870 RESID 376 (W): CB 30.389 30.389 29.693 0.696 RESID 376 (W): H 8.578 8.578 7.804 0.774 RESID 377 (G): N 105.619 105.619 106.178 -0.559 RESID 377 (G): CA 47.861 47.861 46.507 1.354 RESID 377 (G): H 8.879 8.879 8.424 0.455 RESID 378 (N): N 119.908 119.908 121.298 -1.390 RESID 378 (N): HA 4.413 4.413 4.442 -0.029 RESID 378 (N): CA 55.959 55.959 56.120 -0.161 RESID 378 (N): CB 38.184 38.184 38.227 -0.043 RESID 378 (N): H 8.207 8.207 8.419 -0.212 RESID 379 (H): N 121.917 121.917 118.311 3.606 RESID 379 (H): HA 4.161 4.161 4.429 -0.268 RESID 379 (H): CA 59.228 59.228 58.922 0.306 RESID 379 (H): CB 30.211 30.211 29.853 0.358 RESID 379 (H): H 8.217 8.217 8.122 0.095 RESID 380 (K): N 115.282 115.282 116.568 -1.286 RESID 380 (K): HA 3.764 3.764 4.250 -0.486 RESID 380 (K): CA 53.883 53.883 55.541 -1.659 RESID 380 (K): CB 30.654 30.654 33.020 -2.366 RESID 380 (K): H 7.616 7.616 7.291 0.325 RESID 381 (N): N 116.851 116.851 114.617 2.234 RESID 381 (N): HA 4.283 4.283 4.330 -0.047 RESID 381 (N): CA 54.166 54.166 54.237 -0.071 RESID 381 (N): CB 37.232 37.232 36.908 0.324 RESID 381 (N): H 7.751 7.751 8.082 -0.331 RESID 382 (R): N 117.725 117.725 120.816 -3.091 RESID 382 (R): HA 4.589 4.589 4.508 0.081 RESID 382 (R): CA 55.444 55.444 54.796 0.648 RESID 382 (R): CB 31.659 31.659 30.498 1.161 RESID 382 (R): H 8.497 8.497 7.950 0.547 RESID 383 (T): N 114.270 114.270 120.972 -6.702 RESID 383 (T): HA 4.222 4.222 4.382 -0.160 RESID 383 (T): CA 62.295 62.295 62.353 -0.058 RESID 383 (T): CB 69.788 69.788 69.795 -0.007 RESID 383 (T): H 8.290 8.290 8.353 -0.063 RESID 384 (N): N 119.081 119.081 115.708 3.373 RESID 384 (N): HA 4.582 4.582 4.463 0.119 RESID 384 (N): CA 53.192 53.192 54.006 -0.814 RESID 384 (N): CB 37.579 37.579 37.631 -0.052 RESID 384 (N): H 8.516 8.516 8.706 -0.190 RESID 385 (M): N 119.786 119.786 119.194 0.592 RESID 385 (M): HA 4.595 4.595 4.621 -0.026 RESID 385 (M): CA 55.083 55.083 55.132 -0.049 RESID 385 (M): CB 30.817 30.817 32.850 -2.033 RESID 385 (M): H 8.131 8.131 7.835 0.296 RESID 386 (T): N 113.835 113.835 120.335 -6.500 RESID 386 (T): HA 4.751 4.751 4.597 0.154 RESID 386 (T): CA 58.998 58.998 59.873 -0.875 RESID 386 (T): CB 72.307 72.307 71.262 1.045 RESID 386 (T): H 7.140 7.140 8.206 -1.066 RESID 387 (Y): N 123.576 123.576 123.069 0.507 RESID 387 (Y): HA 4.127 4.127 4.210 -0.083 RESID 387 (Y): CA 62.608 62.608 61.359 1.249 RESID 387 (Y): CB 37.133 37.133 38.892 -1.759 RESID 387 (Y): H 9.762 9.762 9.063 0.699 RESID 388 (E): N 121.159 121.159 118.000 3.159 RESID 388 (E): HA 3.828 3.828 3.930 -0.102 RESID 388 (E): CA 60.433 60.433 59.202 1.231 RESID 388 (E): CB 28.845 28.845 29.206 -0.361 RESID 388 (E): H 8.902 8.902 7.925 0.977 RESID 389 (K): N 119.238 119.238 118.086 1.152 RESID 389 (K): HA 3.973 3.973 4.121 -0.148 RESID 389 (K): CA 59.921 59.921 57.774 2.147 RESID 389 (K): CB 33.160 33.160 32.157 1.004 RESID 389 (K): H 7.638 7.638 7.729 -0.091 RESID 390 (M): N 122.352 122.352 119.505 2.847 RESID 390 (M): HA 3.931 3.931 3.984 -0.053 RESID 390 (M): CA 59.490 59.490 58.414 1.076 RESID 390 (M): CB 33.173 33.173 32.469 0.704 RESID 390 (M): H 8.251 8.251 7.360 0.891 RESID 391 (S): N 114.418 114.418 114.549 -0.131 RESID 391 (S): HA 3.774 3.774 3.815 -0.041 RESID 391 (S): CA 61.565 61.565 61.574 -0.009 RESID 391 (S): CB 62.221 62.221 62.862 -0.641 RESID 391 (S): H 8.835 8.835 8.163 0.672 RESID 392 (R): N 122.156 122.156 119.707 2.449 RESID 392 (R): HA 3.949 3.949 4.032 -0.083 RESID 392 (R): CA 59.501 59.501 58.376 1.125 RESID 392 (R): CB 29.881 29.881 29.471 0.410 RESID 392 (R): H 7.438 7.438 7.437 0.001 RESID 393 (A): N 122.416 122.416 121.833 0.583 RESID 393 (A): HA 4.130 4.130 3.929 0.201 RESID 393 (A): CA 54.549 54.549 54.620 -0.071 RESID 393 (A): CB 18.281 18.281 18.413 -0.132 RESID 393 (A): H 7.302 7.302 7.650 -0.348 RESID 394 (L): N 117.697 117.697 118.552 -0.855 RESID 394 (L): HA 3.818 3.818 3.931 -0.113 RESID 394 (L): CA 57.674 57.674 56.490 1.184 RESID 394 (L): CB 41.374 41.374 40.149 1.225 RESID 394 (L): H 7.752 7.752 7.331 0.421 RESID 395 (R): N 116.406 116.406 118.470 -2.064 RESID 395 (R): CA 58.894 58.894 58.637 0.257 RESID 395 (R): CB 29.807 29.807 29.674 0.133 RESID 395 (R): H 7.586 7.586 8.236 -0.650 RESID 396 (H): N 119.567 119.567 117.477 2.090 RESID 396 (H): HA 4.375 4.375 4.293 0.082 RESID 396 (H): CA 59.395 59.395 58.698 0.697 RESID 396 (H): CB 30.272 30.272 29.710 0.562 RESID 396 (H): H 7.416 7.416 7.421 -0.005 RESID 397 (Y): N 115.372 115.372 117.691 -2.319 RESID 397 (Y): HA 4.389 4.389 4.296 0.093 RESID 397 (Y): CA 59.093 59.093 59.252 -0.159 RESID 397 (Y): CB 36.982 36.982 37.275 -0.293 RESID 397 (Y): H 7.474 7.474 7.248 0.226 RESID 398 (Y): N 122.029 122.029 119.143 2.886 RESID 398 (Y): HA 5.376 5.376 4.472 0.904 RESID 398 (Y): CA 57.979 57.979 59.974 -1.995 RESID 398 (Y): CB 36.767 36.767 37.626 -0.859 RESID 398 (Y): H 8.135 8.135 7.982 0.153 RESID 399 (K): N 121.044 121.044 118.467 2.577 RESID 399 (K): HA 4.145 4.145 4.302 -0.157 RESID 399 (K): CA 58.758 58.758 58.108 0.650 RESID 399 (K): CB 31.923 31.923 32.051 -0.128 RESID 399 (K): H 7.834 7.834 8.022 -0.188 RESID 400 (L): N 116.263 116.263 117.527 -1.264 RESID 400 (L): HA 4.297 4.297 4.510 -0.213 RESID 400 (L): CA 54.576 54.576 54.349 0.228 RESID 400 (L): CB 42.891 42.891 42.088 0.803 RESID 400 (L): H 7.170 7.170 7.329 -0.159 RESID 401 (N): N 115.087 115.087 114.370 0.717 RESID 401 (N): HA 4.338 4.338 4.475 -0.137 RESID 401 (N): CA 54.585 54.585 54.920 -0.335 RESID 401 (N): CB 37.123 37.123 36.323 0.800 RESID 401 (N): H 8.030 8.030 7.867 0.163 RESID 402 (I): N 114.032 114.032 115.568 -1.536 RESID 402 (I): HA 4.014 4.014 3.917 0.097 RESID 402 (I): CA 63.796 63.796 64.284 -0.488 RESID 402 (I): CB 40.174 40.174 38.837 1.337 RESID 402 (I): H 7.952 7.952 8.107 -0.155 RESID 403 (I): N 116.659 116.659 118.148 -1.489 RESID 403 (I): HA 5.098 5.098 4.402 0.696 RESID 403 (I): CA 59.065 59.065 58.896 0.169 RESID 403 (I): CB 43.348 43.348 36.931 6.417 RESID 403 (I): H 7.045 7.045 7.312 -0.267 RESID 404 (R): N 123.081 123.081 128.032 -4.951 RESID 404 (R): HA 4.743 4.743 4.779 -0.036 RESID 404 (R): CA 54.266 54.266 54.438 -0.172 RESID 404 (R): CB 34.517 34.517 33.497 1.020 RESID 404 (R): H 8.921 8.921 8.386 0.535 RESID 405 (K): N 125.572 125.572 126.130 -0.558 RESID 405 (K): HA 4.104 4.104 4.526 -0.422 RESID 405 (K): CA 56.495 56.495 55.824 0.671 RESID 405 (K): CB 32.578 32.578 33.345 -0.767 RESID 405 (K): H 8.429 8.429 8.641 -0.212 RESID 406 (E): N 128.191 128.191 123.642 4.549 RESID 406 (E): HA 4.470 4.470 4.440 0.030 RESID 406 (E): CA 53.728 53.728 53.886 -0.158 RESID 406 (E): CB 29.630 29.630 28.832 0.798 RESID 406 (E): H 8.036 8.036 7.914 0.122 RESID 407 (P): HA 4.307 4.307 4.160 0.147 RESID 407 (P): CA 63.372 63.372 64.351 -0.979 RESID 407 (P): CB 31.977 31.977 31.596 0.381 RESID 408 (G): N 109.685 109.685 112.206 -2.521 RESID 408 (G): CA 45.324 45.324 44.715 0.609 RESID 408 (G): H 8.586 8.586 8.577 0.009 RESID 409 (Q): N 116.861 116.861 120.429 -3.568 RESID 409 (Q): HA 4.499 4.499 4.458 0.041 RESID 409 (Q): CA 54.489 54.489 54.792 -0.303 RESID 409 (Q): CB 30.954 30.954 30.036 0.918 RESID 409 (Q): H 7.664 7.664 7.977 -0.313 RESID 410 (R): N 120.355 120.355 122.235 -1.880 RESID 410 (R): HA 4.287 4.287 4.135 0.152 RESID 410 (R): CA 56.796 56.796 57.633 -0.836 RESID 410 (R): CB 31.325 31.325 30.257 1.068 RESID 410 (R): H 8.292 8.292 8.472 -0.180 RESID 411 (L): N 119.399 119.399 119.298 0.101 RESID 411 (L): HA 4.088 4.088 4.420 -0.332 RESID 411 (L): CA 54.972 54.972 53.636 1.336 RESID 411 (L): CB 40.084 40.084 42.265 -2.181 RESID 411 (L): H 8.514 8.514 7.487 1.027 RESID 412 (L): N 119.273 119.273 120.512 -1.239 RESID 412 (L): HA 5.076 5.076 4.476 0.600 RESID 412 (L): CA 53.092 53.092 53.844 -0.752 RESID 412 (L): CB 45.371 45.371 42.584 2.787 RESID 412 (L): H 6.801 6.801 7.181 -0.380 RESID 413 (F): N 122.124 122.124 123.234 -1.110 RESID 413 (F): HA 4.875 4.875 5.184 -0.309 RESID 413 (F): CA 55.828 55.828 56.053 -0.226 RESID 413 (F): CB 44.513 44.513 43.091 1.422 RESID 413 (F): H 8.680 8.680 9.006 -0.326 RESID 414 (R): N 119.572 119.572 120.559 -0.987 RESID 414 (R): HA 5.595 5.595 5.171 0.424 RESID 414 (R): CA 54.215 54.215 54.501 -0.285 RESID 414 (R): CB 35.850 35.850 34.779 1.071 RESID 414 (R): H 9.129 9.129 9.132 -0.003 RESID 415 (F): N 124.506 124.506 125.442 -0.936 RESID 415 (F): HA 5.079 5.079 4.755 0.324 RESID 415 (F): CA 59.283 59.283 59.209 0.074 RESID 415 (F): CB 40.630 40.630 39.545 1.085 RESID 415 (F): H 9.047 9.047 9.143 -0.096 RESID 416 (M): N 121.289 121.289 121.813 -0.524 RESID 416 (M): HA 4.641 4.641 4.612 0.029 RESID 416 (M): CA 54.830 54.830 56.394 -1.564 RESID 416 (M): CB 31.469 31.469 32.889 -1.420 RESID 416 (M): H 8.659 8.659 8.180 0.479 RESID 417 (K): N 117.682 117.682 118.622 -0.940 RESID 417 (K): HA 4.847 4.847 4.633 0.214 RESID 417 (K): CA 54.609 54.609 55.004 -0.395 RESID 417 (K): CB 37.575 37.575 33.393 4.182 RESID 417 (K): H 7.665 7.665 7.664 0.001 RESID 418 (T): N 112.821 112.821 115.301 -2.480 RESID 418 (T): HA 4.396 4.396 4.684 -0.288 RESID 418 (T): CA 59.533 59.533 59.004 0.529 RESID 418 (T): CB 68.060 68.060 69.480 -1.420 RESID 418 (T): H 8.691 8.691 8.329 0.362 RESID 419 (P): HA 3.844 3.844 4.238 -0.394 RESID 419 (P): CA 65.323 65.323 64.202 1.121 RESID 419 (P): CB 31.576 31.576 31.792 -0.216 RESID 420 (D): N 115.069 115.069 118.364 -3.295 RESID 420 (D): HA 4.322 4.322 4.223 0.099 RESID 420 (D): CA 56.168 56.168 57.695 -1.527 RESID 420 (D): CB 40.514 40.514 40.361 0.153 RESID 420 (D): H 8.009 8.009 7.768 0.241 RESID 421 (E): N 119.985 119.985 118.025 1.960 RESID 421 (E): HA 4.026 4.026 4.117 -0.091 RESID 421 (E): CA 58.203 58.203 58.377 -0.174 RESID 421 (E): CB 30.432 30.432 29.554 0.878 RESID 421 (E): H 7.734 7.734 7.624 0.110 RESID 422 (I): N 120.395 120.395 119.149 1.246 RESID 422 (I): HA 3.718 3.718 3.956 -0.238 RESID 422 (I): CA 63.492 63.492 61.047 2.445 RESID 422 (I): CB 38.128 38.128 37.170 0.958 RESID 422 (I): H 7.935 7.935 7.467 0.468 RESID 423 (M): N 119.942 119.942 120.986 -1.044 RESID 423 (M): HA 4.414 4.414 4.129 0.285 RESID 423 (M): CA 56.549 56.549 59.197 -2.648 RESID 423 (M): CB 32.529 32.529 32.523 0.006 RESID 423 (M): H 8.275 8.275 7.666 0.609 RESID 424 (S): N 114.612 114.612 112.235 2.377 RESID 424 (S): HA 4.451 4.451 4.541 -0.090 RESID 424 (S): CA 58.975 58.975 57.748 1.226 RESID 424 (S): CB 64.057 64.057 62.953 1.103 RESID 424 (S): H 7.924 7.924 7.937 -0.013 RESID 425 (G): N 110.795 110.795 109.585 1.210 RESID 425 (G): CA 45.853 45.853 45.098 0.755 RESID 425 (G): H 8.107 8.107 7.827 0.280 N HA C CA CB H RESID 328 (M): -2.741 -0.333 ----- 0.015 -2.267 0.327 RESID 329 (G): 1.811 ----- ----- 0.791 ----- -0.205 RESID 330 (R): -0.538 -0.350 ----- 1.424 -2.132 0.086 RESID 331 (I): -1.652 -0.102 ----- 1.347 1.809 -0.246 RESID 332 (A): -4.244 -0.115 ----- 1.166 -0.586 -0.031 RESID 333 (D): -3.512 0.119 ----- 0.254 -0.108 -0.487 RESID 334 (S): -0.493 0.076 ----- 2.018 -1.078 -0.065 RESID 336 (L): ----- 0.055 ----- -0.111 0.387 ----- RESID 337 (L): ----- -0.411 ----- 0.003 -1.740 ----- RESID 338 (W): ----- ----- ----- ----- 0.173 ----- RESID 339 (D): ----- 0.079 ----- -0.508 0.886 ----- RESID 340 (Y): 0.131 -0.295 ----- 0.520 0.186 0.538 RESID 341 (V): -3.355 -0.623 ----- 0.560 -0.189 -0.251 RESID 342 (Y): -1.832 -0.384 ----- 0.635 -0.227 -0.186 RESID 343 (Q): 0.671 -0.053 ----- 0.372 -0.307 0.598 RESID 344 (L): 2.716 -0.323 ----- 0.843 -0.239 0.739 RESID 345 (L): -0.847 -0.478 ----- -0.841 -0.072 -0.896 RESID 346 (S): -2.221 0.315 ----- -1.891 0.601 -0.390 RESID 347 (D): 1.760 -0.105 ----- -0.958 1.702 -0.197 RESID 348 (S): 6.323 0.029 ----- 1.555 -0.267 0.507 RESID 349 (R): 1.891 0.015 ----- 0.553 0.186 0.546 RESID 350 (Y): -0.867 0.195 ----- 0.624 -1.580 0.808 RESID 351 (E): 1.994 0.575 ----- 2.991 0.182 -0.050 RESID 352 (N): -0.569 0.198 ----- 0.193 -0.156 0.997 RESID 353 (F): 0.280 0.224 ----- 0.913 0.358 0.300 RESID 354 (I): 0.897 0.030 ----- -0.250 0.429 -0.398 RESID 355 (R): -4.528 0.251 ----- 1.336 1.487 0.535 RESID 356 (W): 1.717 -0.229 ----- 0.890 0.928 0.340 RESID 357 (E): 4.141 0.374 ----- -1.474 0.712 0.863 RESID 358 (D): -1.223 -0.056 ----- -0.690 -1.128 -0.107 RESID 359 (K): 1.936 -0.420 ----- 1.455 0.208 0.666 RESID 360 (E): 1.563 -0.122 ----- 0.389 -0.586 0.275 RESID 361 (S): -0.357 0.083 ----- -0.713 0.408 -1.454 RESID 362 (K): -0.414 -0.339 ----- 0.135 -0.517 0.323 RESID 363 (I): -0.465 0.275 ----- -0.266 0.156 0.509 RESID 364 (F): 4.514 0.107 ----- -0.140 1.352 0.774 RESID 365 (R): -0.050 0.076 ----- 0.055 1.288 0.285 RESID 366 (I): -1.758 0.044 ----- 1.985 1.678 -0.070 RESID 367 (V): 2.231 -0.535 ----- 0.387 -0.054 -1.085 RESID 368 (D): -5.206 0.145 ----- -1.326 -1.880 -0.731 RESID 369 (P): ----- -0.420 ----- 0.898 -1.061 ----- RESID 370 (N): -2.708 0.081 ----- 0.289 -0.515 0.421 RESID 371 (G): 3.807 ----- ----- 1.417 ----- -0.499 RESID 372 (L): 0.332 0.060 ----- 0.092 0.261 1.674 RESID 373 (A): -0.580 0.393 ----- 0.311 -0.393 0.312 RESID 374 (R): -1.805 0.104 ----- -0.277 -0.352 -0.315 RESID 375 (L): 2.659 -0.048 ----- 0.791 -0.252 -0.092 RESID 376 (W): 0.134 0.246 ----- -0.870 0.696 0.774 RESID 377 (G): -0.559 ----- ----- 1.354 ----- 0.455 RESID 378 (N): -1.390 -0.029 ----- -0.161 -0.043 -0.212 RESID 379 (H): 3.606 -0.268 ----- 0.306 0.358 0.095 RESID 380 (K): -1.286 -0.486 ----- -1.659 -2.366 0.325 RESID 381 (N): 2.234 -0.047 ----- -0.071 0.324 -0.331 RESID 382 (R): -3.091 0.081 ----- 0.648 1.161 0.547 RESID 383 (T): -6.702 -0.160 ----- -0.058 -0.007 -0.063 RESID 384 (N): 3.373 0.119 ----- -0.814 -0.052 -0.190 RESID 385 (M): 0.592 -0.026 ----- -0.049 -2.033 0.296 RESID 386 (T): -6.500 0.154 ----- -0.875 1.045 -1.066 RESID 387 (Y): 0.507 -0.083 ----- 1.249 -1.759 0.699 RESID 388 (E): 3.159 -0.102 ----- 1.231 -0.361 0.977 RESID 389 (K): 1.152 -0.148 ----- 2.147 1.004 -0.091 RESID 390 (M): 2.847 -0.053 ----- 1.076 0.704 0.891 RESID 391 (S): -0.131 -0.041 ----- -0.009 -0.641 0.672 RESID 392 (R): 2.449 -0.083 ----- 1.125 0.410 0.001 RESID 393 (A): 0.583 0.201 ----- -0.071 -0.132 -0.348 RESID 394 (L): -0.855 -0.113 ----- 1.184 1.225 0.421 RESID 395 (R): -2.064 ----- ----- 0.257 0.133 -0.650 RESID 396 (H): 2.090 0.082 ----- 0.697 0.562 -0.005 RESID 397 (Y): -2.319 0.093 ----- -0.159 -0.293 0.226 RESID 398 (Y): 2.886 0.904 ----- -1.995 -0.859 0.153 RESID 399 (K): 2.577 -0.157 ----- 0.650 -0.128 -0.188 RESID 400 (L): -1.264 -0.213 ----- 0.228 0.803 -0.159 RESID 401 (N): 0.717 -0.137 ----- -0.335 0.800 0.163 RESID 402 (I): -1.536 0.097 ----- -0.488 1.337 -0.155 RESID 403 (I): -1.489 0.696 ----- 0.169 6.417 -0.267 RESID 404 (R): -4.951 -0.036 ----- -0.172 1.020 0.535 RESID 405 (K): -0.558 -0.422 ----- 0.671 -0.767 -0.212 RESID 406 (E): 4.549 0.030 ----- -0.158 0.798 0.122 RESID 407 (P): ----- 0.147 ----- -0.979 0.381 ----- RESID 408 (G): -2.521 ----- ----- 0.609 ----- 0.009 RESID 409 (Q): -3.568 0.041 ----- -0.303 0.918 -0.313 RESID 410 (R): -1.880 0.152 ----- -0.836 1.068 -0.180 RESID 411 (L): 0.101 -0.332 ----- 1.336 -2.181 1.027 RESID 412 (L): -1.239 0.600 ----- -0.752 2.787 -0.380 RESID 413 (F): -1.110 -0.309 ----- -0.226 1.422 -0.326 RESID 414 (R): -0.987 0.424 ----- -0.285 1.071 -0.003 RESID 415 (F): -0.936 0.324 ----- 0.074 1.085 -0.096 RESID 416 (M): -0.524 0.029 ----- -1.564 -1.420 0.479 RESID 417 (K): -0.940 0.214 ----- -0.395 4.182 0.001 RESID 418 (T): -2.480 -0.288 ----- 0.529 -1.420 0.362 RESID 419 (P): ----- -0.394 ----- 1.121 -0.216 ----- RESID 420 (D): -3.295 0.099 ----- -1.527 0.153 0.241 RESID 421 (E): 1.960 -0.091 ----- -0.174 0.878 0.110 RESID 422 (I): 1.246 -0.238 ----- 2.445 0.958 0.468 RESID 423 (M): -1.044 0.285 ----- -2.648 0.006 0.609 RESID 424 (S): 2.377 -0.090 ----- 1.226 1.103 -0.013 RESID 425 (G): 1.210 ----- ----- 0.755 ----- 0.280 DATA CS_STAT_INFO N RMS: 2.493 ppm Count: 90 Average Difference: 0.172 +/- 2.501 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 101 Average Difference: -0.008 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 97 Average Difference: -0.211 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.293 ppm Count: 93 Average Difference: -0.208 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 90 Average Difference: -0.115 +/- 0.511 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 327 (H): HA 4.162 4.162 4.577 -0.415 RESID 327 (H): CA 55.462 55.462 57.196 -1.734 RESID 327 (H): CB 31.790 31.790 29.947 1.843 RESID 328 (M): N 120.595 120.595 119.406 1.189 RESID 328 (M): HA 4.357 4.357 4.445 -0.088 RESID 328 (M): CA 55.551 55.551 54.651 0.900 RESID 328 (M): CB 32.034 32.034 34.496 -2.462 RESID 328 (M): H 8.491 8.491 7.318 1.173 RESID 329 (G): N 109.579 109.579 114.042 -4.463 RESID 329 (G): CA 45.429 45.429 45.997 -0.568 RESID 329 (G): H 8.358 8.358 8.703 -0.345 RESID 330 (R): N 120.437 120.437 119.149 1.288 RESID 330 (R): HA 4.359 4.359 4.430 -0.071 RESID 330 (R): CA 56.424 56.424 54.751 1.673 RESID 330 (R): CB 30.584 30.584 30.328 0.256 RESID 330 (R): H 8.189 8.189 8.118 0.071 RESID 331 (I): N 122.393 122.393 125.117 -2.724 RESID 331 (I): HA 4.028 4.028 4.156 -0.128 RESID 331 (I): CA 62.026 62.026 60.369 1.657 RESID 331 (I): CB 38.286 38.286 35.581 2.705 RESID 331 (I): H 8.201 8.201 8.748 -0.547 RESID 332 (A): N 126.469 126.469 130.612 -4.143 RESID 332 (A): HA 4.226 4.226 4.593 -0.367 RESID 332 (A): CA 53.567 53.567 50.945 2.622 RESID 332 (A): CB 18.967 18.967 21.713 -2.746 RESID 332 (A): H 8.305 8.305 7.749 0.556 RESID 333 (D): N 118.594 118.594 121.826 -3.232 RESID 333 (D): HA 4.576 4.576 4.379 0.197 RESID 333 (D): CA 55.020 55.020 54.551 0.469 RESID 333 (D): CB 41.191 41.191 40.488 0.703 RESID 333 (D): H 8.160 8.160 8.452 -0.292 RESID 334 (S): N 115.953 115.953 113.577 2.376 RESID 334 (S): HA 4.506 4.506 4.221 0.285 RESID 334 (S): CA 59.522 59.522 58.863 0.659 RESID 334 (S): CB 63.669 63.669 62.564 1.105 RESID 334 (S): H 8.157 8.157 8.221 -0.064 RESID 336 (L): HA 4.607 4.607 4.447 0.160 RESID 336 (L): CA 55.263 55.263 54.900 0.363 RESID 336 (L): CB 42.602 42.602 42.442 0.160 RESID 337 (L): HA 3.480 3.480 3.361 0.119 RESID 337 (L): CA 58.363 58.363 57.961 0.402 RESID 337 (L): CB 39.899 39.899 41.795 -1.896 RESID 338 (W): CB 28.045 28.045 27.909 0.136 RESID 339 (D): HA 4.034 4.034 4.042 -0.008 RESID 339 (D): CA 56.618 56.618 57.268 -0.650 RESID 339 (D): CB 41.291 41.291 40.190 1.101 RESID 340 (Y): N 121.073 121.073 119.531 1.542 RESID 340 (Y): HA 3.962 3.962 4.168 -0.206 RESID 340 (Y): CA 61.929 61.929 61.414 0.514 RESID 340 (Y): CB 39.301 39.301 38.490 0.811 RESID 340 (Y): H 8.049 8.049 7.526 0.523 RESID 341 (V): N 115.321 115.321 120.024 -4.703 RESID 341 (V): HA 3.014 3.014 3.442 -0.428 RESID 341 (V): CA 66.922 66.922 67.203 -0.281 RESID 341 (V): CB 30.840 30.840 31.295 -0.455 RESID 341 (V): H 8.315 8.315 7.907 0.408 RESID 342 (Y): N 118.969 118.969 119.862 -0.893 RESID 342 (Y): HA 3.664 3.664 4.070 -0.406 RESID 342 (Y): CA 62.788 62.788 61.890 0.898 RESID 342 (Y): CB 38.024 38.024 38.618 -0.594 RESID 342 (Y): H 7.734 7.734 8.436 -0.702 RESID 343 (Q): N 119.354 119.354 120.397 -1.043 RESID 343 (Q): HA 3.858 3.858 3.860 -0.002 RESID 343 (Q): CA 58.838 58.838 59.127 -0.288 RESID 343 (Q): CB 27.460 27.460 28.382 -0.922 RESID 343 (Q): H 8.266 8.266 7.647 0.619 RESID 344 (L): N 121.449 121.449 119.245 2.204 RESID 344 (L): HA 3.628 3.628 3.790 -0.162 RESID 344 (L): CA 57.932 57.932 57.361 0.571 RESID 344 (L): CB 41.501 41.501 41.595 -0.094 RESID 344 (L): H 7.929 7.929 7.999 -0.070 RESID 345 (L): N 116.896 116.896 117.344 -0.448 RESID 345 (L): HA 3.524 3.524 3.762 -0.238 RESID 345 (L): CA 56.453 56.453 57.195 -0.742 RESID 345 (L): CB 41.308 41.308 41.513 -0.205 RESID 345 (L): H 7.512 7.512 7.753 -0.241 RESID 346 (S): N 112.500 112.500 114.170 -1.670 RESID 346 (S): HA 4.534 4.534 4.324 0.210 RESID 346 (S): CA 58.809 58.809 60.982 -2.173 RESID 346 (S): CB 63.942 63.942 63.569 0.373 RESID 346 (S): H 7.285 7.285 7.589 -0.304 RESID 347 (D): N 122.195 122.195 121.941 0.254 RESID 347 (D): HA 4.993 4.993 5.021 -0.028 RESID 347 (D): CA 52.727 52.727 53.477 -0.750 RESID 347 (D): CB 43.345 43.345 40.455 2.890 RESID 347 (D): H 7.359 7.359 8.150 -0.791 RESID 348 (S): N 120.262 120.262 113.624 6.638 RESID 348 (S): HA 4.381 4.381 4.213 0.168 RESID 348 (S): CA 61.189 61.189 59.338 1.851 RESID 348 (S): CB 63.235 63.235 63.780 -0.545 RESID 348 (S): H 8.746 8.746 7.810 0.936 RESID 349 (R): N 122.834 122.834 120.823 2.011 RESID 349 (R): HA 4.130 4.130 4.042 0.088 RESID 349 (R): CA 58.621 58.621 58.709 -0.088 RESID 349 (R): CB 29.509 29.509 29.593 -0.084 RESID 349 (R): H 8.648 8.648 8.162 0.486 RESID 350 (Y): N 116.420 116.420 115.193 1.227 RESID 350 (Y): HA 4.911 4.911 4.705 0.206 RESID 350 (Y): CA 58.799 58.799 57.547 1.252 RESID 350 (Y): CB 37.480 37.480 38.419 -0.939 RESID 350 (Y): H 8.326 8.326 7.690 0.636 RESID 351 (E): N 120.891 120.891 119.619 1.272 RESID 351 (E): HA 4.482 4.482 3.743 0.739 RESID 351 (E): CA 59.097 59.097 57.558 1.539 RESID 351 (E): CB 29.714 29.714 29.481 0.233 RESID 351 (E): H 7.547 7.547 7.454 0.093 RESID 352 (N): N 114.663 114.663 113.627 1.036 RESID 352 (N): HA 4.509 4.509 4.288 0.221 RESID 352 (N): CA 54.011 54.011 53.747 0.264 RESID 352 (N): CB 36.703 36.703 37.320 -0.617 RESID 352 (N): H 8.686 8.686 7.732 0.954 RESID 353 (F): N 115.652 115.652 114.473 1.179 RESID 353 (F): HA 4.759 4.759 4.449 0.310 RESID 353 (F): CA 59.581 59.581 57.891 1.690 RESID 353 (F): CB 41.245 41.245 39.670 1.575 RESID 353 (F): H 8.590 8.590 7.512 1.078 RESID 354 (I): N 120.591 120.591 117.680 2.911 RESID 354 (I): HA 5.093 5.093 4.875 0.218 RESID 354 (I): CA 59.772 59.772 60.149 -0.377 RESID 354 (I): CB 40.528 40.528 41.497 -0.969 RESID 354 (I): H 8.449 8.449 7.501 0.948 RESID 355 (R): N 121.426 121.426 123.747 -2.321 RESID 355 (R): HA 4.934 4.934 4.777 0.157 RESID 355 (R): CA 54.393 54.393 54.121 0.272 RESID 355 (R): CB 33.530 33.530 34.464 -0.934 RESID 355 (R): H 8.697 8.697 8.005 0.692 RESID 356 (W): N 122.075 122.075 121.928 0.147 RESID 356 (W): HA 4.915 4.915 5.031 -0.116 RESID 356 (W): CA 58.010 58.010 57.837 0.172 RESID 356 (W): CB 30.323 30.323 29.312 1.011 RESID 356 (W): H 9.202 9.202 8.880 0.322 RESID 357 (E): N 125.590 125.590 124.498 1.092 RESID 357 (E): HA 4.684 4.684 4.241 0.443 RESID 357 (E): CA 56.880 56.880 58.520 -1.640 RESID 357 (E): CB 31.399 31.399 30.639 0.760 RESID 357 (E): H 9.567 9.567 8.648 0.919 RESID 358 (D): N 116.275 116.275 117.284 -1.009 RESID 358 (D): HA 4.781 4.781 4.946 -0.165 RESID 358 (D): CA 53.490 53.490 53.398 0.092 RESID 358 (D): CB 41.817 41.817 43.128 -1.311 RESID 358 (D): H 7.850 7.850 8.084 -0.234 RESID 359 (K): N 127.765 127.765 125.873 1.892 RESID 359 (K): HA 3.197 3.197 3.621 -0.424 RESID 359 (K): CA 60.156 60.156 58.532 1.624 RESID 359 (K): CB 32.562 32.562 32.295 0.267 RESID 359 (K): H 9.271 9.271 8.757 0.514 RESID 360 (E): N 119.670 119.670 118.772 0.898 RESID 360 (E): HA 3.934 3.934 4.101 -0.167 RESID 360 (E): CA 59.544 59.544 58.753 0.791 RESID 360 (E): CB 28.865 28.865 29.681 -0.816 RESID 360 (E): H 8.385 8.385 7.943 0.442 RESID 361 (S): N 113.358 113.358 114.767 -1.409 RESID 361 (S): HA 4.487 4.487 4.403 0.084 RESID 361 (S): CA 58.758 58.758 59.848 -1.090 RESID 361 (S): CB 63.673 63.673 63.306 0.367 RESID 361 (S): H 7.496 7.496 8.952 -1.456 RESID 362 (K): N 115.279 115.279 115.943 -0.664 RESID 362 (K): HA 3.908 3.908 4.224 -0.316 RESID 362 (K): CA 57.643 57.643 57.600 0.043 RESID 362 (K): CB 29.578 29.578 29.860 -0.282 RESID 362 (K): H 7.761 7.761 7.621 0.140 RESID 363 (I): N 118.435 118.435 118.812 -0.377 RESID 363 (I): HA 5.377 5.377 4.958 0.419 RESID 363 (I): CA 60.421 60.421 60.651 -0.230 RESID 363 (I): CB 40.079 40.079 40.139 -0.060 RESID 363 (I): H 8.296 8.296 7.887 0.409 RESID 364 (F): N 128.365 128.365 123.707 4.658 RESID 364 (F): HA 5.606 5.606 5.501 0.105 RESID 364 (F): CA 55.081 55.081 55.198 -0.117 RESID 364 (F): CB 43.894 43.894 42.623 1.271 RESID 364 (F): H 9.989 9.989 8.901 1.088 RESID 365 (R): N 120.939 120.939 121.264 -0.325 RESID 365 (R): HA 5.501 5.501 4.768 0.733 RESID 365 (R): CA 53.618 53.618 53.966 -0.348 RESID 365 (R): CB 36.405 36.405 34.747 1.658 RESID 365 (R): H 9.458 9.458 8.935 0.523 RESID 366 (I): N 125.518 125.518 128.062 -2.544 RESID 366 (I): HA 4.236 4.236 4.279 -0.043 RESID 366 (I): CA 62.946 62.946 60.335 2.611 RESID 366 (I): CB 37.619 37.619 35.870 1.749 RESID 366 (I): H 8.683 8.683 8.529 0.154 RESID 367 (V): N 129.389 129.389 127.614 1.775 RESID 367 (V): HA 3.684 3.684 4.125 -0.441 RESID 367 (V): CA 64.127 64.127 64.213 -0.086 RESID 367 (V): CB 32.702 32.702 32.630 0.072 RESID 367 (V): H 7.868 7.868 8.431 -0.563 RESID 368 (D): N 114.973 114.973 119.693 -4.720 RESID 368 (D): HA 5.241 5.241 5.066 0.175 RESID 368 (D): CA 50.192 50.192 51.163 -0.971 RESID 368 (D): CB 41.851 41.851 43.056 -1.205 RESID 368 (D): H 7.348 7.348 8.060 -0.712 RESID 369 (P): HA 3.837 3.837 4.433 -0.596 RESID 369 (P): CA 65.507 65.507 64.356 1.151 RESID 369 (P): CB 30.928 30.928 32.307 -1.379 RESID 370 (N): N 115.537 115.537 117.011 -1.474 RESID 370 (N): HA 4.595 4.595 4.411 0.184 RESID 370 (N): CA 56.285 56.285 56.788 -0.502 RESID 370 (N): CB 37.764 37.764 38.354 -0.590 RESID 370 (N): H 8.171 8.171 8.026 0.145 RESID 371 (G): N 111.639 111.639 109.348 2.291 RESID 371 (G): CA 47.822 47.822 46.278 1.544 RESID 371 (G): H 8.658 8.658 8.659 -0.001 RESID 372 (L): N 123.095 123.095 123.049 0.046 RESID 372 (L): HA 4.055 4.055 4.096 -0.041 RESID 372 (L): CA 57.877 57.877 57.540 0.337 RESID 372 (L): CB 41.994 41.994 41.128 0.866 RESID 372 (L): H 8.917 8.917 7.649 1.268 RESID 373 (A): N 120.002 120.002 120.979 -0.977 RESID 373 (A): HA 4.487 4.487 4.067 0.420 RESID 373 (A): CA 55.373 55.373 55.211 0.162 RESID 373 (A): CB 17.968 17.968 18.337 -0.368 RESID 373 (A): H 8.064 8.064 8.188 -0.124 RESID 374 (R): N 118.150 118.150 119.285 -1.135 RESID 374 (R): HA 4.130 4.130 4.130 0.000 RESID 374 (R): CA 59.360 59.360 58.363 0.997 RESID 374 (R): CB 29.867 29.867 29.738 0.129 RESID 374 (R): H 7.743 7.743 7.654 0.089 RESID 375 (L): N 121.647 121.647 120.537 1.110 RESID 375 (L): HA 4.021 4.021 4.038 -0.017 RESID 375 (L): CA 58.483 58.483 58.478 0.005 RESID 375 (L): CB 41.331 41.331 41.649 -0.318 RESID 375 (L): H 7.913 7.913 8.480 -0.567 RESID 376 (W): N 121.408 121.408 121.389 0.019 RESID 376 (W): HA 4.385 4.385 4.261 0.124 RESID 376 (W): CA 58.924 58.924 59.488 -0.564 RESID 376 (W): CB 30.389 30.389 29.667 0.722 RESID 376 (W): H 8.578 8.578 8.552 0.026 RESID 377 (G): N 105.619 105.619 107.144 -1.525 RESID 377 (G): CA 47.861 47.861 47.390 0.471 RESID 377 (G): H 8.879 8.879 8.561 0.318 RESID 378 (N): N 119.908 119.908 119.898 0.010 RESID 378 (N): HA 4.413 4.413 4.398 0.015 RESID 378 (N): CA 55.959 55.959 55.735 0.224 RESID 378 (N): CB 38.184 38.184 37.978 0.206 RESID 378 (N): H 8.207 8.207 8.508 -0.301 RESID 379 (H): N 121.917 121.917 120.017 1.900 RESID 379 (H): HA 4.161 4.161 4.095 0.066 RESID 379 (H): CA 59.228 59.228 58.903 0.326 RESID 379 (H): CB 30.211 30.211 29.402 0.809 RESID 379 (H): H 8.217 8.217 8.162 0.055 RESID 380 (K): N 115.282 115.282 116.621 -1.339 RESID 380 (K): HA 3.764 3.764 3.930 -0.166 RESID 380 (K): CA 53.883 53.883 54.252 -0.369 RESID 380 (K): CB 30.654 30.654 32.459 -1.805 RESID 380 (K): H 7.616 7.616 7.251 0.365 RESID 381 (N): N 116.851 116.851 117.684 -0.833 RESID 381 (N): HA 4.283 4.283 4.270 0.013 RESID 381 (N): CA 54.166 54.166 54.596 -0.430 RESID 381 (N): CB 37.232 37.232 37.010 0.222 RESID 381 (N): H 7.751 7.751 7.745 0.006 RESID 382 (R): N 117.725 117.725 117.832 -0.107 RESID 382 (R): HA 4.589 4.589 4.714 -0.125 RESID 382 (R): CA 55.444 55.444 54.672 0.772 RESID 382 (R): CB 31.659 31.659 32.345 -0.686 RESID 382 (R): H 8.497 8.497 8.133 0.364 RESID 383 (T): N 114.270 114.270 115.187 -0.917 RESID 383 (T): HA 4.222 4.222 4.469 -0.247 RESID 383 (T): CA 62.295 62.295 61.238 1.057 RESID 383 (T): CB 69.788 69.788 69.671 0.117 RESID 383 (T): H 8.290 8.290 8.100 0.190 RESID 384 (N): N 119.081 119.081 116.433 2.648 RESID 384 (N): HA 4.582 4.582 4.479 0.103 RESID 384 (N): CA 53.192 53.192 53.874 -0.682 RESID 384 (N): CB 37.579 37.579 37.642 -0.064 RESID 384 (N): H 8.516 8.516 8.746 -0.230 RESID 385 (M): N 119.786 119.786 118.888 0.898 RESID 385 (M): HA 4.595 4.595 4.600 -0.005 RESID 385 (M): CA 55.083 55.083 54.940 0.143 RESID 385 (M): CB 30.817 30.817 31.838 -1.021 RESID 385 (M): H 8.131 8.131 8.062 0.069 RESID 386 (T): N 113.835 113.835 118.319 -4.484 RESID 386 (T): HA 4.751 4.751 4.691 0.060 RESID 386 (T): CA 58.998 58.998 59.892 -0.895 RESID 386 (T): CB 72.307 72.307 70.934 1.373 RESID 386 (T): H 7.140 7.140 7.962 -0.822 RESID 387 (Y): N 123.576 123.576 122.952 0.624 RESID 387 (Y): HA 4.127 4.127 4.194 -0.067 RESID 387 (Y): CA 62.608 62.608 61.570 1.038 RESID 387 (Y): CB 37.133 37.133 38.193 -1.060 RESID 387 (Y): H 9.762 9.762 9.000 0.762 RESID 388 (E): N 121.159 121.159 118.327 2.832 RESID 388 (E): HA 3.828 3.828 3.946 -0.118 RESID 388 (E): CA 60.433 60.433 60.093 0.340 RESID 388 (E): CB 28.845 28.845 29.024 -0.179 RESID 388 (E): H 8.902 8.902 8.964 -0.062 RESID 389 (K): N 119.238 119.238 118.217 1.021 RESID 389 (K): HA 3.973 3.973 4.107 -0.134 RESID 389 (K): CA 59.921 59.921 58.169 1.752 RESID 389 (K): CB 33.160 33.160 31.887 1.273 RESID 389 (K): H 7.638 7.638 7.596 0.042 RESID 390 (M): N 122.352 122.352 120.474 1.878 RESID 390 (M): HA 3.931 3.931 3.940 -0.009 RESID 390 (M): CA 59.490 59.490 59.097 0.393 RESID 390 (M): CB 33.173 33.173 32.234 0.939 RESID 390 (M): H 8.251 8.251 7.508 0.743 RESID 391 (S): N 114.418 114.418 115.266 -0.848 RESID 391 (S): HA 3.774 3.774 3.979 -0.205 RESID 391 (S): CA 61.565 61.565 61.102 0.463 RESID 391 (S): CB 62.221 62.221 62.871 -0.650 RESID 391 (S): H 8.835 8.835 8.195 0.640 RESID 392 (R): N 122.156 122.156 120.118 2.038 RESID 392 (R): HA 3.949 3.949 4.120 -0.171 RESID 392 (R): CA 59.501 59.501 58.065 1.436 RESID 392 (R): CB 29.881 29.881 29.873 0.008 RESID 392 (R): H 7.438 7.438 7.953 -0.515 RESID 393 (A): N 122.416 122.416 122.391 0.025 RESID 393 (A): HA 4.130 4.130 4.071 0.059 RESID 393 (A): CA 54.549 54.549 54.767 -0.218 RESID 393 (A): CB 18.281 18.281 18.491 -0.210 RESID 393 (A): H 7.302 7.302 7.676 -0.374 RESID 394 (L): N 117.697 117.697 118.841 -1.144 RESID 394 (L): HA 3.818 3.818 3.859 -0.041 RESID 394 (L): CA 57.674 57.674 56.841 0.833 RESID 394 (L): CB 41.374 41.374 41.114 0.260 RESID 394 (L): H 7.752 7.752 8.352 -0.600 RESID 395 (R): N 116.406 116.406 118.327 -1.921 RESID 395 (R): CA 58.894 58.894 58.505 0.389 RESID 395 (R): CB 29.807 29.807 29.349 0.458 RESID 395 (R): H 7.586 7.586 7.572 0.014 RESID 396 (H): N 119.567 119.567 117.922 1.645 RESID 396 (H): HA 4.375 4.375 4.305 0.070 RESID 396 (H): CA 59.395 59.395 59.557 -0.162 RESID 396 (H): CB 30.272 30.272 30.256 0.016 RESID 396 (H): H 7.416 7.416 7.666 -0.250 RESID 397 (Y): N 115.372 115.372 118.472 -3.100 RESID 397 (Y): HA 4.389 4.389 4.255 0.134 RESID 397 (Y): CA 59.093 59.093 61.003 -1.910 RESID 397 (Y): CB 36.982 36.982 37.918 -0.936 RESID 397 (Y): H 7.474 7.474 7.703 -0.229 RESID 398 (Y): N 122.029 122.029 119.447 2.582 RESID 398 (Y): HA 5.376 5.376 4.739 0.637 RESID 398 (Y): CA 57.979 57.979 58.704 -0.725 RESID 398 (Y): CB 36.767 36.767 37.836 -1.069 RESID 398 (Y): H 8.135 8.135 7.720 0.415 RESID 399 (K): N 121.044 121.044 119.956 1.088 RESID 399 (K): HA 4.145 4.145 4.079 0.066 RESID 399 (K): CA 58.758 58.758 59.124 -0.366 RESID 399 (K): CB 31.923 31.923 32.121 -0.198 RESID 399 (K): H 7.834 7.834 7.644 0.190 RESID 400 (L): N 116.263 116.263 117.489 -1.226 RESID 400 (L): HA 4.297 4.297 4.349 -0.052 RESID 400 (L): CA 54.576 54.576 54.166 0.410 RESID 400 (L): CB 42.891 42.891 41.748 1.143 RESID 400 (L): H 7.170 7.170 7.610 -0.440 RESID 401 (N): N 115.087 115.087 115.445 -0.358 RESID 401 (N): HA 4.338 4.338 4.471 -0.133 RESID 401 (N): CA 54.585 54.585 54.409 0.176 RESID 401 (N): CB 37.123 37.123 37.613 -0.490 RESID 401 (N): H 8.030 8.030 7.831 0.199 RESID 402 (I): N 114.032 114.032 115.215 -1.183 RESID 402 (I): HA 4.014 4.014 4.032 -0.018 RESID 402 (I): CA 63.796 63.796 63.937 -0.141 RESID 402 (I): CB 40.174 40.174 39.117 1.057 RESID 402 (I): H 7.952 7.952 8.103 -0.151 RESID 403 (I): N 116.659 116.659 119.029 -2.370 RESID 403 (I): HA 5.098 5.098 4.887 0.211 RESID 403 (I): CA 59.065 59.065 58.666 0.399 RESID 403 (I): CB 43.348 43.348 37.520 5.829 RESID 403 (I): H 7.045 7.045 7.449 -0.404 RESID 404 (R): N 123.081 123.081 128.646 -5.565 RESID 404 (R): HA 4.743 4.743 4.760 -0.017 RESID 404 (R): CA 54.266 54.266 53.814 0.452 RESID 404 (R): CB 34.517 34.517 33.202 1.315 RESID 404 (R): H 8.921 8.921 9.199 -0.278 RESID 405 (K): N 125.572 125.572 124.648 0.924 RESID 405 (K): HA 4.104 4.104 4.255 -0.151 RESID 405 (K): CA 56.495 56.495 56.066 0.429 RESID 405 (K): CB 32.578 32.578 33.191 -0.613 RESID 405 (K): H 8.429 8.429 8.501 -0.072 RESID 406 (E): N 128.191 128.191 123.340 4.851 RESID 406 (E): HA 4.470 4.470 4.531 -0.061 RESID 406 (E): CA 53.728 53.728 53.769 -0.041 RESID 406 (E): CB 29.630 29.630 28.855 0.774 RESID 406 (E): H 8.036 8.036 8.473 -0.437 RESID 407 (P): HA 4.307 4.307 4.141 0.166 RESID 407 (P): CA 63.372 63.372 64.445 -1.073 RESID 407 (P): CB 31.977 31.977 31.605 0.372 RESID 408 (G): N 109.685 109.685 112.128 -2.443 RESID 408 (G): CA 45.324 45.324 44.751 0.573 RESID 408 (G): H 8.586 8.586 8.544 0.042 RESID 409 (Q): N 116.861 116.861 121.319 -4.458 RESID 409 (Q): HA 4.499 4.499 4.512 -0.013 RESID 409 (Q): CA 54.489 54.489 54.662 -0.173 RESID 409 (Q): CB 30.954 30.954 29.474 1.480 RESID 409 (Q): H 7.664 7.664 8.118 -0.454 RESID 410 (R): N 120.355 120.355 123.439 -3.084 RESID 410 (R): HA 4.287 4.287 4.225 0.062 RESID 410 (R): CA 56.796 56.796 56.951 -0.155 RESID 410 (R): CB 31.325 31.325 31.058 0.267 RESID 410 (R): H 8.292 8.292 8.547 -0.255 RESID 411 (L): N 119.399 119.399 119.001 0.398 RESID 411 (L): HA 4.088 4.088 4.353 -0.265 RESID 411 (L): CA 54.972 54.972 54.740 0.232 RESID 411 (L): CB 40.084 40.084 41.336 -1.252 RESID 411 (L): H 8.514 8.514 7.926 0.588 RESID 412 (L): N 119.273 119.273 119.502 -0.229 RESID 412 (L): HA 5.076 5.076 4.516 0.560 RESID 412 (L): CA 53.092 53.092 53.498 -0.406 RESID 412 (L): CB 45.371 45.371 43.953 1.418 RESID 412 (L): H 6.801 6.801 6.899 -0.098 RESID 413 (F): N 122.124 122.124 124.366 -2.242 RESID 413 (F): HA 4.875 4.875 4.717 0.158 RESID 413 (F): CA 55.828 55.828 56.235 -0.407 RESID 413 (F): CB 44.513 44.513 42.947 1.567 RESID 413 (F): H 8.680 8.680 8.276 0.404 RESID 414 (R): N 119.572 119.572 119.274 0.298 RESID 414 (R): HA 5.595 5.595 5.189 0.406 RESID 414 (R): CA 54.215 54.215 54.950 -0.735 RESID 414 (R): CB 35.850 35.850 34.974 0.876 RESID 414 (R): H 9.129 9.129 8.416 0.713 RESID 415 (F): N 124.506 124.506 125.161 -0.655 RESID 415 (F): HA 5.079 5.079 5.083 -0.004 RESID 415 (F): CA 59.283 59.283 58.825 0.458 RESID 415 (F): CB 40.630 40.630 39.921 0.709 RESID 415 (F): H 9.047 9.047 9.407 -0.360 RESID 416 (M): N 121.289 121.289 123.924 -2.635 RESID 416 (M): HA 4.641 4.641 4.743 -0.102 RESID 416 (M): CA 54.830 54.830 53.534 1.296 RESID 416 (M): CB 31.469 31.469 33.429 -1.960 RESID 416 (M): H 8.659 8.659 8.901 -0.242 RESID 417 (K): N 117.682 117.682 121.025 -3.343 RESID 417 (K): HA 4.847 4.847 4.473 0.374 RESID 417 (K): CA 54.609 54.609 55.709 -1.099 RESID 417 (K): CB 37.575 37.575 33.556 4.019 RESID 417 (K): H 7.665 7.665 7.787 -0.122 RESID 418 (T): N 112.821 112.821 117.541 -4.720 RESID 418 (T): HA 4.396 4.396 4.640 -0.244 RESID 418 (T): CA 59.533 59.533 58.654 0.879 RESID 418 (T): CB 68.060 68.060 68.873 -0.813 RESID 418 (T): H 8.691 8.691 8.318 0.373 RESID 419 (P): HA 3.844 3.844 4.148 -0.304 RESID 419 (P): CA 65.323 65.323 65.353 -0.030 RESID 419 (P): CB 31.576 31.576 31.696 -0.120 RESID 420 (D): N 115.069 115.069 118.342 -3.273 RESID 420 (D): HA 4.322 4.322 4.305 0.017 RESID 420 (D): CA 56.168 56.168 58.497 -2.329 RESID 420 (D): CB 40.514 40.514 40.226 0.288 RESID 420 (D): H 8.009 8.009 8.930 -0.921 RESID 421 (E): N 119.985 119.985 118.975 1.010 RESID 421 (E): HA 4.026 4.026 4.078 -0.052 RESID 421 (E): CA 58.203 58.203 58.566 -0.363 RESID 421 (E): CB 30.432 30.432 29.701 0.731 RESID 421 (E): H 7.734 7.734 7.715 0.019 RESID 422 (I): N 120.395 120.395 118.582 1.813 RESID 422 (I): HA 3.718 3.718 3.660 0.058 RESID 422 (I): CA 63.492 63.492 64.444 -0.951 RESID 422 (I): CB 38.128 38.128 38.205 -0.077 RESID 422 (I): H 7.935 7.935 7.952 -0.017 RESID 423 (M): N 119.942 119.942 119.931 0.011 RESID 423 (M): HA 4.414 4.414 4.098 0.316 RESID 423 (M): CA 56.549 56.549 58.970 -2.421 RESID 423 (M): CB 32.529 32.529 32.682 -0.153 RESID 423 (M): H 8.275 8.275 8.507 -0.232 RESID 424 (S): N 114.612 114.612 112.312 2.300 RESID 424 (S): HA 4.451 4.451 4.445 0.006 RESID 424 (S): CA 58.975 58.975 59.199 -0.224 RESID 424 (S): CB 64.057 64.057 62.981 1.076 RESID 424 (S): H 7.924 7.924 7.725 0.199 RESID 425 (G): N 110.795 110.795 107.909 2.886 RESID 425 (G): CA 45.853 45.853 44.925 0.928 RESID 425 (G): H 8.107 8.107 7.762 0.345 N HA C CA CB H RESID 328 (M): 1.189 -0.088 ----- 0.900 -2.462 1.173 RESID 329 (G): -4.463 ----- ----- -0.568 ----- -0.345 RESID 330 (R): 1.288 -0.071 ----- 1.673 0.256 0.071 RESID 331 (I): -2.724 -0.128 ----- 1.657 2.705 -0.547 RESID 332 (A): -4.143 -0.367 ----- 2.622 -2.746 0.556 RESID 333 (D): -3.232 0.197 ----- 0.469 0.703 -0.292 RESID 334 (S): 2.376 0.285 ----- 0.659 1.105 -0.064 RESID 336 (L): ----- 0.160 ----- 0.363 0.160 ----- RESID 337 (L): ----- 0.119 ----- 0.402 -1.896 ----- RESID 338 (W): ----- ----- ----- ----- 0.136 ----- RESID 339 (D): ----- -0.008 ----- -0.650 1.101 ----- RESID 340 (Y): 1.542 -0.206 ----- 0.514 0.811 0.523 RESID 341 (V): -4.703 -0.428 ----- -0.281 -0.455 0.408 RESID 342 (Y): -0.893 -0.406 ----- 0.898 -0.594 -0.702 RESID 343 (Q): -1.043 -0.002 ----- -0.288 -0.922 0.619 RESID 344 (L): 2.204 -0.162 ----- 0.571 -0.094 -0.070 RESID 345 (L): -0.448 -0.238 ----- -0.742 -0.205 -0.241 RESID 346 (S): -1.670 0.210 ----- -2.173 0.373 -0.304 RESID 347 (D): 0.254 -0.028 ----- -0.750 2.890 -0.791 RESID 348 (S): 6.638 0.168 ----- 1.851 -0.545 0.936 RESID 349 (R): 2.011 0.088 ----- -0.088 -0.084 0.486 RESID 350 (Y): 1.227 0.206 ----- 1.252 -0.939 0.636 RESID 351 (E): 1.272 0.739 ----- 1.539 0.233 0.093 RESID 352 (N): 1.036 0.221 ----- 0.264 -0.617 0.954 RESID 353 (F): 1.179 0.310 ----- 1.690 1.575 1.078 RESID 354 (I): 2.911 0.218 ----- -0.377 -0.969 0.948 RESID 355 (R): -2.321 0.157 ----- 0.272 -0.934 0.692 RESID 356 (W): 0.147 -0.116 ----- 0.172 1.011 0.322 RESID 357 (E): 1.092 0.443 ----- -1.640 0.760 0.919 RESID 358 (D): -1.009 -0.165 ----- 0.092 -1.311 -0.234 RESID 359 (K): 1.892 -0.424 ----- 1.624 0.267 0.514 RESID 360 (E): 0.898 -0.167 ----- 0.791 -0.816 0.442 RESID 361 (S): -1.409 0.084 ----- -1.090 0.367 -1.456 RESID 362 (K): -0.664 -0.316 ----- 0.043 -0.282 0.140 RESID 363 (I): -0.377 0.419 ----- -0.230 -0.060 0.409 RESID 364 (F): 4.658 0.105 ----- -0.117 1.271 1.088 RESID 365 (R): -0.325 0.733 ----- -0.348 1.658 0.523 RESID 366 (I): -2.544 -0.043 ----- 2.611 1.749 0.154 RESID 367 (V): 1.775 -0.441 ----- -0.086 0.072 -0.563 RESID 368 (D): -4.720 0.175 ----- -0.971 -1.205 -0.712 RESID 369 (P): ----- -0.596 ----- 1.151 -1.379 ----- RESID 370 (N): -1.474 0.184 ----- -0.502 -0.590 0.145 RESID 371 (G): 2.291 ----- ----- 1.544 ----- -0.001 RESID 372 (L): 0.046 -0.041 ----- 0.337 0.866 1.268 RESID 373 (A): -0.977 0.420 ----- 0.162 -0.368 -0.124 RESID 374 (R): -1.135 0.000 ----- 0.997 0.129 0.089 RESID 375 (L): 1.110 -0.017 ----- 0.005 -0.318 -0.567 RESID 376 (W): 0.019 0.124 ----- -0.564 0.722 0.026 RESID 377 (G): -1.525 ----- ----- 0.471 ----- 0.318 RESID 378 (N): 0.010 0.015 ----- 0.224 0.206 -0.301 RESID 379 (H): 1.900 0.066 ----- 0.326 0.809 0.055 RESID 380 (K): -1.339 -0.166 ----- -0.369 -1.805 0.365 RESID 381 (N): -0.833 0.013 ----- -0.430 0.222 0.006 RESID 382 (R): -0.107 -0.125 ----- 0.772 -0.686 0.364 RESID 383 (T): -0.917 -0.247 ----- 1.057 0.117 0.190 RESID 384 (N): 2.648 0.103 ----- -0.682 -0.064 -0.230 RESID 385 (M): 0.898 -0.005 ----- 0.143 -1.021 0.069 RESID 386 (T): -4.484 0.060 ----- -0.895 1.373 -0.822 RESID 387 (Y): 0.624 -0.067 ----- 1.038 -1.060 0.762 RESID 388 (E): 2.832 -0.118 ----- 0.340 -0.179 -0.062 RESID 389 (K): 1.021 -0.134 ----- 1.752 1.273 0.042 RESID 390 (M): 1.878 -0.009 ----- 0.393 0.939 0.743 RESID 391 (S): -0.848 -0.205 ----- 0.463 -0.650 0.640 RESID 392 (R): 2.038 -0.171 ----- 1.436 0.008 -0.515 RESID 393 (A): 0.025 0.059 ----- -0.218 -0.210 -0.374 RESID 394 (L): -1.144 -0.041 ----- 0.833 0.260 -0.600 RESID 395 (R): -1.921 ----- ----- 0.389 0.458 0.014 RESID 396 (H): 1.645 0.070 ----- -0.162 0.016 -0.250 RESID 397 (Y): -3.100 0.134 ----- -1.910 -0.936 -0.229 RESID 398 (Y): 2.582 0.637 ----- -0.725 -1.069 0.415 RESID 399 (K): 1.088 0.066 ----- -0.366 -0.198 0.190 RESID 400 (L): -1.226 -0.052 ----- 0.410 1.143 -0.440 RESID 401 (N): -0.358 -0.133 ----- 0.176 -0.490 0.199 RESID 402 (I): -1.183 -0.018 ----- -0.141 1.057 -0.151 RESID 403 (I): -2.370 0.211 ----- 0.399 5.829 -0.404 RESID 404 (R): -5.565 -0.017 ----- 0.452 1.315 -0.278 RESID 405 (K): 0.924 -0.151 ----- 0.429 -0.613 -0.072 RESID 406 (E): 4.851 -0.061 ----- -0.041 0.774 -0.437 RESID 407 (P): ----- 0.166 ----- -1.073 0.372 ----- RESID 408 (G): -2.443 ----- ----- 0.573 ----- 0.042 RESID 409 (Q): -4.458 -0.013 ----- -0.173 1.480 -0.454 RESID 410 (R): -3.084 0.062 ----- -0.155 0.267 -0.255 RESID 411 (L): 0.398 -0.265 ----- 0.232 -1.252 0.588 RESID 412 (L): -0.229 0.560 ----- -0.406 1.418 -0.098 RESID 413 (F): -2.242 0.158 ----- -0.407 1.567 0.404 RESID 414 (R): 0.298 0.406 ----- -0.735 0.876 0.713 RESID 415 (F): -0.655 -0.004 ----- 0.458 0.709 -0.360 RESID 416 (M): -2.635 -0.102 ----- 1.296 -1.960 -0.242 RESID 417 (K): -3.343 0.374 ----- -1.099 4.019 -0.122 RESID 418 (T): -4.720 -0.244 ----- 0.879 -0.813 0.373 RESID 419 (P): ----- -0.304 ----- -0.030 -0.120 ----- RESID 420 (D): -3.273 0.017 ----- -2.329 0.288 -0.921 RESID 421 (E): 1.010 -0.052 ----- -0.363 0.731 0.019 RESID 422 (I): 1.813 0.058 ----- -0.951 -0.077 -0.017 RESID 423 (M): 0.011 0.316 ----- -2.421 -0.153 -0.232 RESID 424 (S): 2.300 0.006 ----- -0.224 1.076 0.199 RESID 425 (G): 2.886 ----- ----- 0.928 ----- 0.345 DATA CS_STAT_INFO N RMS: 2.342 ppm Count: 90 Average Difference: 0.239 +/- 2.343 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 101 Average Difference: -0.047 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 97 Average Difference: -0.139 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 93 Average Difference: -0.196 +/- 1.261 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 90 Average Difference: -0.082 +/- 0.519 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 327 (H): HA 4.162 4.162 4.704 -0.542 RESID 327 (H): CA 55.462 55.462 55.795 -0.333 RESID 327 (H): CB 31.790 31.790 30.015 1.775 RESID 328 (M): N 120.595 120.595 124.234 -3.639 RESID 328 (M): HA 4.357 4.357 4.605 -0.248 RESID 328 (M): CA 55.551 55.551 54.943 0.608 RESID 328 (M): CB 32.034 32.034 33.731 -1.697 RESID 328 (M): H 8.491 8.491 8.450 0.041 RESID 329 (G): N 109.579 109.579 110.836 -1.257 RESID 329 (G): CA 45.429 45.429 45.400 0.029 RESID 329 (G): H 8.358 8.358 8.619 -0.261 RESID 330 (R): N 120.437 120.437 119.382 1.055 RESID 330 (R): HA 4.359 4.359 4.552 -0.193 RESID 330 (R): CA 56.424 56.424 55.515 0.909 RESID 330 (R): CB 30.584 30.584 31.534 -0.950 RESID 330 (R): H 8.189 8.189 7.987 0.202 RESID 331 (I): N 122.393 122.393 122.733 -0.340 RESID 331 (I): HA 4.028 4.028 4.357 -0.329 RESID 331 (I): CA 62.026 62.026 61.265 0.761 RESID 331 (I): CB 38.286 38.286 38.673 -0.388 RESID 331 (I): H 8.201 8.201 8.512 -0.311 RESID 332 (A): N 126.469 126.469 132.254 -5.785 RESID 332 (A): HA 4.226 4.226 4.677 -0.451 RESID 332 (A): CA 53.567 53.567 51.743 1.824 RESID 332 (A): CB 18.967 18.967 19.272 -0.305 RESID 332 (A): H 8.305 8.305 8.466 -0.161 RESID 333 (D): N 118.594 118.594 121.335 -2.741 RESID 333 (D): HA 4.576 4.576 4.668 -0.092 RESID 333 (D): CA 55.020 55.020 52.632 2.388 RESID 333 (D): CB 41.191 41.191 41.784 -0.593 RESID 333 (D): H 8.160 8.160 8.127 0.033 RESID 334 (S): N 115.953 115.953 115.174 0.779 RESID 334 (S): HA 4.506 4.506 4.641 -0.135 RESID 334 (S): CA 59.522 59.522 59.056 0.466 RESID 334 (S): CB 63.669 63.669 62.848 0.821 RESID 334 (S): H 8.157 8.157 8.473 -0.316 RESID 336 (L): HA 4.607 4.607 4.307 0.300 RESID 336 (L): CA 55.263 55.263 54.960 0.303 RESID 336 (L): CB 42.602 42.602 41.611 0.991 RESID 337 (L): HA 3.480 3.480 3.562 -0.082 RESID 337 (L): CA 58.363 58.363 58.605 -0.242 RESID 337 (L): CB 39.899 39.899 41.764 -1.865 RESID 338 (W): CB 28.045 28.045 27.837 0.208 RESID 339 (D): HA 4.034 4.034 4.000 0.034 RESID 339 (D): CA 56.618 56.618 57.219 -0.601 RESID 339 (D): CB 41.291 41.291 40.194 1.097 RESID 340 (Y): N 121.073 121.073 120.275 0.798 RESID 340 (Y): HA 3.962 3.962 4.207 -0.245 RESID 340 (Y): CA 61.929 61.929 61.781 0.148 RESID 340 (Y): CB 39.301 39.301 39.062 0.239 RESID 340 (Y): H 8.049 8.049 7.767 0.282 RESID 341 (V): N 115.321 115.321 119.486 -4.165 RESID 341 (V): HA 3.014 3.014 3.536 -0.522 RESID 341 (V): CA 66.922 66.922 66.994 -0.072 RESID 341 (V): CB 30.840 30.840 31.381 -0.541 RESID 341 (V): H 8.315 8.315 8.644 -0.329 RESID 342 (Y): N 118.969 118.969 120.519 -1.550 RESID 342 (Y): HA 3.664 3.664 4.035 -0.371 RESID 342 (Y): CA 62.788 62.788 61.943 0.845 RESID 342 (Y): CB 38.024 38.024 38.313 -0.289 RESID 342 (Y): H 7.734 7.734 8.383 -0.649 RESID 343 (Q): N 119.354 119.354 119.652 -0.298 RESID 343 (Q): HA 3.858 3.858 3.937 -0.079 RESID 343 (Q): CA 58.838 58.838 58.557 0.281 RESID 343 (Q): CB 27.460 27.460 27.740 -0.280 RESID 343 (Q): H 8.266 8.266 7.685 0.581 RESID 344 (L): N 121.449 121.449 119.542 1.907 RESID 344 (L): HA 3.628 3.628 3.915 -0.287 RESID 344 (L): CA 57.932 57.932 57.432 0.500 RESID 344 (L): CB 41.501 41.501 41.546 -0.045 RESID 344 (L): H 7.929 7.929 7.448 0.481 RESID 345 (L): N 116.896 116.896 119.573 -2.677 RESID 345 (L): HA 3.524 3.524 4.100 -0.576 RESID 345 (L): CA 56.453 56.453 57.382 -0.929 RESID 345 (L): CB 41.308 41.308 41.446 -0.138 RESID 345 (L): H 7.512 7.512 8.369 -0.857 RESID 346 (S): N 112.500 112.500 115.635 -3.135 RESID 346 (S): HA 4.534 4.534 4.295 0.239 RESID 346 (S): CA 58.809 58.809 61.410 -2.601 RESID 346 (S): CB 63.942 63.942 63.519 0.423 RESID 346 (S): H 7.285 7.285 7.762 -0.477 RESID 347 (D): N 122.195 122.195 122.483 -0.288 RESID 347 (D): HA 4.993 4.993 4.916 0.077 RESID 347 (D): CA 52.727 52.727 53.040 -0.313 RESID 347 (D): CB 43.345 43.345 40.117 3.228 RESID 347 (D): H 7.359 7.359 8.222 -0.863 RESID 348 (S): N 120.262 120.262 115.355 4.907 RESID 348 (S): HA 4.381 4.381 4.259 0.122 RESID 348 (S): CA 61.189 61.189 60.066 1.123 RESID 348 (S): CB 63.235 63.235 63.865 -0.630 RESID 348 (S): H 8.746 8.746 7.753 0.993 RESID 349 (R): N 122.834 122.834 121.291 1.543 RESID 349 (R): HA 4.130 4.130 4.051 0.079 RESID 349 (R): CA 58.621 58.621 58.783 -0.162 RESID 349 (R): CB 29.509 29.509 29.376 0.133 RESID 349 (R): H 8.648 8.648 8.416 0.232 RESID 350 (Y): N 116.420 116.420 113.858 2.562 RESID 350 (Y): HA 4.911 4.911 4.730 0.181 RESID 350 (Y): CA 58.799 58.799 57.849 0.950 RESID 350 (Y): CB 37.480 37.480 38.476 -0.996 RESID 350 (Y): H 8.326 8.326 7.490 0.836 RESID 351 (E): N 120.891 120.891 119.602 1.289 RESID 351 (E): HA 4.482 4.482 4.041 0.441 RESID 351 (E): CA 59.097 59.097 56.537 2.560 RESID 351 (E): CB 29.714 29.714 30.017 -0.303 RESID 351 (E): H 7.547 7.547 7.354 0.193 RESID 352 (N): N 114.663 114.663 115.268 -0.605 RESID 352 (N): HA 4.509 4.509 4.271 0.238 RESID 352 (N): CA 54.011 54.011 54.228 -0.217 RESID 352 (N): CB 36.703 36.703 37.590 -0.887 RESID 352 (N): H 8.686 8.686 8.289 0.397 RESID 353 (F): N 115.652 115.652 114.825 0.827 RESID 353 (F): HA 4.759 4.759 4.368 0.391 RESID 353 (F): CA 59.581 59.581 58.723 0.858 RESID 353 (F): CB 41.245 41.245 39.766 1.479 RESID 353 (F): H 8.590 8.590 7.849 0.741 RESID 354 (I): N 120.591 120.591 117.841 2.750 RESID 354 (I): HA 5.093 5.093 4.746 0.347 RESID 354 (I): CA 59.772 59.772 60.288 -0.517 RESID 354 (I): CB 40.528 40.528 40.649 -0.121 RESID 354 (I): H 8.449 8.449 7.555 0.894 RESID 355 (R): N 121.426 121.426 125.403 -3.977 RESID 355 (R): HA 4.934 4.934 4.849 0.085 RESID 355 (R): CA 54.393 54.393 53.310 1.083 RESID 355 (R): CB 33.530 33.530 31.944 1.586 RESID 355 (R): H 8.697 8.697 8.129 0.568 RESID 356 (W): N 122.075 122.075 120.730 1.345 RESID 356 (W): HA 4.915 4.915 5.000 -0.085 RESID 356 (W): CA 58.010 58.010 57.446 0.564 RESID 356 (W): CB 30.323 30.323 29.992 0.331 RESID 356 (W): H 9.202 9.202 8.598 0.604 RESID 357 (E): N 125.590 125.590 121.593 3.997 RESID 357 (E): HA 4.684 4.684 4.371 0.313 RESID 357 (E): CA 56.880 56.880 58.442 -1.562 RESID 357 (E): CB 31.399 31.399 30.695 0.704 RESID 357 (E): H 9.567 9.567 9.008 0.559 RESID 358 (D): N 116.275 116.275 118.255 -1.980 RESID 358 (D): HA 4.781 4.781 4.891 -0.110 RESID 358 (D): CA 53.490 53.490 53.378 0.112 RESID 358 (D): CB 41.817 41.817 43.601 -1.784 RESID 358 (D): H 7.850 7.850 7.885 -0.035 RESID 359 (K): N 127.765 127.765 126.084 1.681 RESID 359 (K): HA 3.197 3.197 3.538 -0.341 RESID 359 (K): CA 60.156 60.156 58.716 1.440 RESID 359 (K): CB 32.562 32.562 32.328 0.234 RESID 359 (K): H 9.271 9.271 8.736 0.535 RESID 360 (E): N 119.670 119.670 119.377 0.293 RESID 360 (E): HA 3.934 3.934 4.096 -0.162 RESID 360 (E): CA 59.544 59.544 58.843 0.701 RESID 360 (E): CB 28.865 28.865 29.462 -0.597 RESID 360 (E): H 8.385 8.385 8.128 0.257 RESID 361 (S): N 113.358 113.358 114.453 -1.095 RESID 361 (S): HA 4.487 4.487 4.390 0.097 RESID 361 (S): CA 58.758 58.758 59.592 -0.834 RESID 361 (S): CB 63.673 63.673 63.226 0.447 RESID 361 (S): H 7.496 7.496 8.656 -1.160 RESID 362 (K): N 115.279 115.279 116.161 -0.882 RESID 362 (K): HA 3.908 3.908 4.382 -0.474 RESID 362 (K): CA 57.643 57.643 57.640 0.003 RESID 362 (K): CB 29.578 29.578 30.257 -0.679 RESID 362 (K): H 7.761 7.761 7.600 0.161 RESID 363 (I): N 118.435 118.435 119.048 -0.613 RESID 363 (I): HA 5.377 5.377 4.983 0.394 RESID 363 (I): CA 60.421 60.421 60.445 -0.024 RESID 363 (I): CB 40.079 40.079 39.703 0.376 RESID 363 (I): H 8.296 8.296 7.716 0.580 RESID 364 (F): N 128.365 128.365 124.857 3.508 RESID 364 (F): HA 5.606 5.606 5.235 0.371 RESID 364 (F): CA 55.081 55.081 54.986 0.095 RESID 364 (F): CB 43.894 43.894 42.262 1.632 RESID 364 (F): H 9.989 9.989 8.962 1.027 RESID 365 (R): N 120.939 120.939 120.792 0.147 RESID 365 (R): HA 5.501 5.501 4.960 0.541 RESID 365 (R): CA 53.618 53.618 54.183 -0.565 RESID 365 (R): CB 36.405 36.405 34.981 1.424 RESID 365 (R): H 9.458 9.458 9.085 0.373 RESID 366 (I): N 125.518 125.518 127.657 -2.139 RESID 366 (I): HA 4.236 4.236 4.187 0.049 RESID 366 (I): CA 62.946 62.946 60.876 2.070 RESID 366 (I): CB 37.619 37.619 36.307 1.312 RESID 366 (I): H 8.683 8.683 9.087 -0.404 RESID 367 (V): N 129.389 129.389 127.857 1.532 RESID 367 (V): HA 3.684 3.684 4.211 -0.527 RESID 367 (V): CA 64.127 64.127 63.635 0.492 RESID 367 (V): CB 32.702 32.702 32.834 -0.132 RESID 367 (V): H 7.868 7.868 8.659 -0.791 RESID 368 (D): N 114.973 114.973 119.676 -4.703 RESID 368 (D): HA 5.241 5.241 5.080 0.161 RESID 368 (D): CA 50.192 50.192 51.306 -1.114 RESID 368 (D): CB 41.851 41.851 43.777 -1.926 RESID 368 (D): H 7.348 7.348 8.103 -0.755 RESID 369 (P): HA 3.837 3.837 4.444 -0.607 RESID 369 (P): CA 65.507 65.507 64.397 1.111 RESID 369 (P): CB 30.928 30.928 32.336 -1.408 RESID 370 (N): N 115.537 115.537 118.303 -2.766 RESID 370 (N): HA 4.595 4.595 4.515 0.080 RESID 370 (N): CA 56.285 56.285 56.761 -0.477 RESID 370 (N): CB 37.764 37.764 38.175 -0.411 RESID 370 (N): H 8.171 8.171 8.353 -0.182 RESID 371 (G): N 111.639 111.639 108.927 2.712 RESID 371 (G): CA 47.822 47.822 46.355 1.467 RESID 371 (G): H 8.658 8.658 9.182 -0.524 RESID 372 (L): N 123.095 123.095 122.594 0.501 RESID 372 (L): HA 4.055 4.055 4.017 0.038 RESID 372 (L): CA 57.877 57.877 57.776 0.101 RESID 372 (L): CB 41.994 41.994 41.688 0.306 RESID 372 (L): H 8.917 8.917 7.360 1.557 RESID 373 (A): N 120.002 120.002 120.499 -0.497 RESID 373 (A): HA 4.487 4.487 4.124 0.363 RESID 373 (A): CA 55.373 55.373 55.161 0.212 RESID 373 (A): CB 17.968 17.968 18.309 -0.341 RESID 373 (A): H 8.064 8.064 7.707 0.357 RESID 374 (R): N 118.150 118.150 119.873 -1.723 RESID 374 (R): HA 4.130 4.130 4.154 -0.024 RESID 374 (R): CA 59.360 59.360 58.100 1.260 RESID 374 (R): CB 29.867 29.867 29.535 0.332 RESID 374 (R): H 7.743 7.743 7.860 -0.117 RESID 375 (L): N 121.647 121.647 120.143 1.504 RESID 375 (L): HA 4.021 4.021 4.050 -0.029 RESID 375 (L): CA 58.483 58.483 58.416 0.067 RESID 375 (L): CB 41.331 41.331 41.634 -0.303 RESID 375 (L): H 7.913 7.913 8.451 -0.538 RESID 376 (W): N 121.408 121.408 121.273 0.135 RESID 376 (W): HA 4.385 4.385 4.082 0.303 RESID 376 (W): CA 58.924 58.924 59.501 -0.577 RESID 376 (W): CB 30.389 30.389 29.613 0.776 RESID 376 (W): H 8.578 8.578 7.875 0.703 RESID 377 (G): N 105.619 105.619 107.206 -1.587 RESID 377 (G): CA 47.861 47.861 47.385 0.477 RESID 377 (G): H 8.879 8.879 8.708 0.171 RESID 378 (N): N 119.908 119.908 118.908 1.000 RESID 378 (N): HA 4.413 4.413 4.503 -0.090 RESID 378 (N): CA 55.959 55.959 55.380 0.579 RESID 378 (N): CB 38.184 38.184 38.153 0.031 RESID 378 (N): H 8.207 8.207 8.447 -0.240 RESID 379 (H): N 121.917 121.917 118.655 3.262 RESID 379 (H): HA 4.161 4.161 4.316 -0.155 RESID 379 (H): CA 59.228 59.228 58.647 0.581 RESID 379 (H): CB 30.211 30.211 29.957 0.254 RESID 379 (H): H 8.217 8.217 7.717 0.500 RESID 380 (K): N 115.282 115.282 116.989 -1.707 RESID 380 (K): HA 3.764 3.764 3.921 -0.157 RESID 380 (K): CA 53.883 53.883 55.539 -1.656 RESID 380 (K): CB 30.654 30.654 32.762 -2.108 RESID 380 (K): H 7.616 7.616 7.371 0.245 RESID 381 (N): N 116.851 116.851 115.290 1.561 RESID 381 (N): HA 4.283 4.283 4.248 0.035 RESID 381 (N): CA 54.166 54.166 53.983 0.182 RESID 381 (N): CB 37.232 37.232 37.081 0.151 RESID 381 (N): H 7.751 7.751 7.595 0.156 RESID 382 (R): N 117.725 117.725 119.335 -1.610 RESID 382 (R): HA 4.589 4.589 4.410 0.179 RESID 382 (R): CA 55.444 55.444 55.438 0.006 RESID 382 (R): CB 31.659 31.659 30.677 0.982 RESID 382 (R): H 8.497 8.497 7.855 0.642 RESID 383 (T): N 114.270 114.270 122.631 -8.361 RESID 383 (T): HA 4.222 4.222 4.218 0.004 RESID 383 (T): CA 62.295 62.295 63.360 -1.065 RESID 383 (T): CB 69.788 69.788 69.037 0.751 RESID 383 (T): H 8.290 8.290 8.475 -0.185 RESID 384 (N): N 119.081 119.081 121.064 -1.983 RESID 384 (N): HA 4.582 4.582 4.375 0.207 RESID 384 (N): CA 53.192 53.192 53.663 -0.471 RESID 384 (N): CB 37.579 37.579 38.141 -0.562 RESID 384 (N): H 8.516 8.516 8.886 -0.370 RESID 385 (M): N 119.786 119.786 120.270 -0.484 RESID 385 (M): HA 4.595 4.595 4.778 -0.183 RESID 385 (M): CA 55.083 55.083 54.589 0.494 RESID 385 (M): CB 30.817 30.817 34.024 -3.207 RESID 385 (M): H 8.131 8.131 8.343 -0.212 RESID 386 (T): N 113.835 113.835 119.235 -5.400 RESID 386 (T): HA 4.751 4.751 4.612 0.139 RESID 386 (T): CA 58.998 58.998 59.590 -0.592 RESID 386 (T): CB 72.307 72.307 71.563 0.744 RESID 386 (T): H 7.140 7.140 8.312 -1.172 RESID 387 (Y): N 123.576 123.576 123.695 -0.119 RESID 387 (Y): HA 4.127 4.127 4.257 -0.130 RESID 387 (Y): CA 62.608 62.608 62.414 0.194 RESID 387 (Y): CB 37.133 37.133 38.902 -1.769 RESID 387 (Y): H 9.762 9.762 9.119 0.643 RESID 388 (E): N 121.159 121.159 117.894 3.265 RESID 388 (E): HA 3.828 3.828 3.997 -0.169 RESID 388 (E): CA 60.433 60.433 59.716 0.717 RESID 388 (E): CB 28.845 28.845 28.935 -0.090 RESID 388 (E): H 8.902 8.902 8.611 0.291 RESID 389 (K): N 119.238 119.238 119.266 -0.028 RESID 389 (K): HA 3.973 3.973 4.136 -0.163 RESID 389 (K): CA 59.921 59.921 58.384 1.537 RESID 389 (K): CB 33.160 33.160 32.131 1.029 RESID 389 (K): H 7.638 7.638 7.685 -0.047 RESID 390 (M): N 122.352 122.352 121.320 1.032 RESID 390 (M): HA 3.931 3.931 4.032 -0.101 RESID 390 (M): CA 59.490 59.490 58.792 0.698 RESID 390 (M): CB 33.173 33.173 32.316 0.857 RESID 390 (M): H 8.251 8.251 8.027 0.224 RESID 391 (S): N 114.418 114.418 114.789 -0.371 RESID 391 (S): HA 3.774 3.774 3.903 -0.129 RESID 391 (S): CA 61.565 61.565 61.879 -0.314 RESID 391 (S): CB 62.221 62.221 62.311 -0.090 RESID 391 (S): H 8.835 8.835 8.261 0.574 RESID 392 (R): N 122.156 122.156 121.089 1.067 RESID 392 (R): HA 3.949 3.949 4.033 -0.084 RESID 392 (R): CA 59.501 59.501 58.887 0.614 RESID 392 (R): CB 29.881 29.881 29.560 0.321 RESID 392 (R): H 7.438 7.438 7.536 -0.098 RESID 393 (A): N 122.416 122.416 121.913 0.503 RESID 393 (A): HA 4.130 4.130 3.989 0.141 RESID 393 (A): CA 54.549 54.549 54.718 -0.169 RESID 393 (A): CB 18.281 18.281 18.463 -0.182 RESID 393 (A): H 7.302 7.302 7.520 -0.218 RESID 394 (L): N 117.697 117.697 118.597 -0.900 RESID 394 (L): HA 3.818 3.818 3.896 -0.078 RESID 394 (L): CA 57.674 57.674 57.283 0.391 RESID 394 (L): CB 41.374 41.374 41.460 -0.086 RESID 394 (L): H 7.752 7.752 7.712 0.040 RESID 395 (R): N 116.406 116.406 118.762 -2.356 RESID 395 (R): CA 58.894 58.894 58.500 0.394 RESID 395 (R): CB 29.807 29.807 29.704 0.103 RESID 395 (R): H 7.586 7.586 8.234 -0.648 RESID 396 (H): N 119.567 119.567 116.960 2.607 RESID 396 (H): HA 4.375 4.375 4.334 0.041 RESID 396 (H): CA 59.395 59.395 59.070 0.325 RESID 396 (H): CB 30.272 30.272 29.886 0.386 RESID 396 (H): H 7.416 7.416 7.509 -0.093 RESID 397 (Y): N 115.372 115.372 117.734 -2.362 RESID 397 (Y): HA 4.389 4.389 4.256 0.133 RESID 397 (Y): CA 59.093 59.093 59.485 -0.392 RESID 397 (Y): CB 36.982 36.982 37.532 -0.550 RESID 397 (Y): H 7.474 7.474 7.406 0.068 RESID 398 (Y): N 122.029 122.029 117.863 4.166 RESID 398 (Y): HA 5.376 5.376 4.448 0.928 RESID 398 (Y): CA 57.979 57.979 59.789 -1.810 RESID 398 (Y): CB 36.767 36.767 37.564 -0.797 RESID 398 (Y): H 8.135 8.135 7.373 0.762 RESID 399 (K): N 121.044 121.044 118.490 2.554 RESID 399 (K): HA 4.145 4.145 4.150 -0.005 RESID 399 (K): CA 58.758 58.758 58.578 0.180 RESID 399 (K): CB 31.923 31.923 32.258 -0.335 RESID 399 (K): H 7.834 7.834 7.721 0.113 RESID 400 (L): N 116.263 116.263 117.762 -1.499 RESID 400 (L): HA 4.297 4.297 4.356 -0.059 RESID 400 (L): CA 54.576 54.576 54.322 0.254 RESID 400 (L): CB 42.891 42.891 41.867 1.024 RESID 400 (L): H 7.170 7.170 7.383 -0.213 RESID 401 (N): N 115.087 115.087 114.654 0.433 RESID 401 (N): HA 4.338 4.338 4.413 -0.075 RESID 401 (N): CA 54.585 54.585 55.074 -0.489 RESID 401 (N): CB 37.123 37.123 37.241 -0.118 RESID 401 (N): H 8.030 8.030 7.655 0.375 RESID 402 (I): N 114.032 114.032 115.408 -1.376 RESID 402 (I): HA 4.014 4.014 4.029 -0.015 RESID 402 (I): CA 63.796 63.796 63.869 -0.073 RESID 402 (I): CB 40.174 40.174 39.170 1.004 RESID 402 (I): H 7.952 7.952 7.380 0.572 RESID 403 (I): N 116.659 116.659 118.006 -1.347 RESID 403 (I): HA 5.098 5.098 4.742 0.356 RESID 403 (I): CA 59.065 59.065 59.032 0.033 RESID 403 (I): CB 43.348 43.348 37.669 5.679 RESID 403 (I): H 7.045 7.045 7.410 -0.365 RESID 404 (R): N 123.081 123.081 127.764 -4.683 RESID 404 (R): HA 4.743 4.743 4.827 -0.084 RESID 404 (R): CA 54.266 54.266 54.333 -0.067 RESID 404 (R): CB 34.517 34.517 34.313 0.203 RESID 404 (R): H 8.921 8.921 9.288 -0.367 RESID 405 (K): N 125.572 125.572 124.893 0.679 RESID 405 (K): HA 4.104 4.104 4.414 -0.310 RESID 405 (K): CA 56.495 56.495 55.160 1.335 RESID 405 (K): CB 32.578 32.578 33.782 -1.204 RESID 405 (K): H 8.429 8.429 8.427 0.002 RESID 406 (E): N 128.191 128.191 123.532 4.659 RESID 406 (E): HA 4.470 4.470 4.470 0.000 RESID 406 (E): CA 53.728 53.728 53.798 -0.070 RESID 406 (E): CB 29.630 29.630 29.142 0.488 RESID 406 (E): H 8.036 8.036 8.490 -0.454 RESID 407 (P): HA 4.307 4.307 4.236 0.071 RESID 407 (P): CA 63.372 63.372 64.255 -0.883 RESID 407 (P): CB 31.977 31.977 31.448 0.528 RESID 408 (G): N 109.685 109.685 112.315 -2.630 RESID 408 (G): CA 45.324 45.324 44.760 0.565 RESID 408 (G): H 8.586 8.586 8.606 -0.020 RESID 409 (Q): N 116.861 116.861 119.452 -2.591 RESID 409 (Q): HA 4.499 4.499 4.560 -0.061 RESID 409 (Q): CA 54.489 54.489 54.565 -0.076 RESID 409 (Q): CB 30.954 30.954 30.438 0.516 RESID 409 (Q): H 7.664 7.664 7.881 -0.217 RESID 410 (R): N 120.355 120.355 123.894 -3.539 RESID 410 (R): HA 4.287 4.287 4.494 -0.207 RESID 410 (R): CA 56.796 56.796 56.968 -0.172 RESID 410 (R): CB 31.325 31.325 31.012 0.313 RESID 410 (R): H 8.292 8.292 8.616 -0.324 RESID 411 (L): N 119.399 119.399 119.318 0.081 RESID 411 (L): HA 4.088 4.088 4.509 -0.421 RESID 411 (L): CA 54.972 54.972 54.084 0.888 RESID 411 (L): CB 40.084 40.084 42.359 -2.275 RESID 411 (L): H 8.514 8.514 8.091 0.423 RESID 412 (L): N 119.273 119.273 120.574 -1.301 RESID 412 (L): HA 5.076 5.076 4.686 0.390 RESID 412 (L): CA 53.092 53.092 53.899 -0.807 RESID 412 (L): CB 45.371 45.371 44.783 0.588 RESID 412 (L): H 6.801 6.801 7.088 -0.287 RESID 413 (F): N 122.124 122.124 123.313 -1.189 RESID 413 (F): HA 4.875 4.875 4.847 0.028 RESID 413 (F): CA 55.828 55.828 55.854 -0.026 RESID 413 (F): CB 44.513 44.513 43.036 1.477 RESID 413 (F): H 8.680 8.680 8.664 0.016 RESID 414 (R): N 119.572 119.572 120.283 -0.711 RESID 414 (R): HA 5.595 5.595 5.159 0.436 RESID 414 (R): CA 54.215 54.215 54.361 -0.146 RESID 414 (R): CB 35.850 35.850 34.678 1.172 RESID 414 (R): H 9.129 9.129 9.017 0.112 RESID 415 (F): N 124.506 124.506 125.230 -0.724 RESID 415 (F): HA 5.079 5.079 5.026 0.053 RESID 415 (F): CA 59.283 59.283 59.350 -0.067 RESID 415 (F): CB 40.630 40.630 39.520 1.110 RESID 415 (F): H 9.047 9.047 8.951 0.096 RESID 416 (M): N 121.289 121.289 124.224 -2.935 RESID 416 (M): HA 4.641 4.641 4.546 0.095 RESID 416 (M): CA 54.830 54.830 55.518 -0.688 RESID 416 (M): CB 31.469 31.469 33.944 -2.475 RESID 416 (M): H 8.659 8.659 8.912 -0.253 RESID 417 (K): N 117.682 117.682 120.382 -2.700 RESID 417 (K): HA 4.847 4.847 4.423 0.424 RESID 417 (K): CA 54.609 54.609 56.242 -1.633 RESID 417 (K): CB 37.575 37.575 33.162 4.413 RESID 417 (K): H 7.665 7.665 7.757 -0.092 RESID 418 (T): N 112.821 112.821 118.554 -5.733 RESID 418 (T): HA 4.396 4.396 4.785 -0.389 RESID 418 (T): CA 59.533 59.533 58.917 0.616 RESID 418 (T): CB 68.060 68.060 69.781 -1.721 RESID 418 (T): H 8.691 8.691 8.360 0.331 RESID 419 (P): HA 3.844 3.844 4.224 -0.380 RESID 419 (P): CA 65.323 65.323 65.001 0.322 RESID 419 (P): CB 31.576 31.576 31.822 -0.246 RESID 420 (D): N 115.069 115.069 117.659 -2.590 RESID 420 (D): HA 4.322 4.322 4.261 0.061 RESID 420 (D): CA 56.168 56.168 57.554 -1.386 RESID 420 (D): CB 40.514 40.514 41.164 -0.650 RESID 420 (D): H 8.009 8.009 7.811 0.198 RESID 421 (E): N 119.985 119.985 117.820 2.165 RESID 421 (E): HA 4.026 4.026 4.116 -0.090 RESID 421 (E): CA 58.203 58.203 58.542 -0.339 RESID 421 (E): CB 30.432 30.432 29.441 0.991 RESID 421 (E): H 7.734 7.734 7.600 0.134 RESID 422 (I): N 120.395 120.395 121.548 -1.153 RESID 422 (I): HA 3.718 3.718 3.718 0.000 RESID 422 (I): CA 63.492 63.492 64.204 -0.712 RESID 422 (I): CB 38.128 38.128 37.682 0.446 RESID 422 (I): H 7.935 7.935 7.453 0.482 RESID 423 (M): N 119.942 119.942 120.472 -0.530 RESID 423 (M): HA 4.414 4.414 4.101 0.313 RESID 423 (M): CA 56.549 56.549 59.036 -2.487 RESID 423 (M): CB 32.529 32.529 32.366 0.163 RESID 423 (M): H 8.275 8.275 8.331 -0.056 RESID 424 (S): N 114.612 114.612 114.228 0.384 RESID 424 (S): HA 4.451 4.451 4.380 0.071 RESID 424 (S): CA 58.975 58.975 59.756 -0.781 RESID 424 (S): CB 64.057 64.057 62.954 1.103 RESID 424 (S): H 7.924 7.924 7.725 0.199 RESID 425 (G): N 110.795 110.795 109.420 1.375 RESID 425 (G): CA 45.853 45.853 44.952 0.901 RESID 425 (G): H 8.107 8.107 7.924 0.183 N HA C CA CB H RESID 328 (M): -3.639 -0.248 ----- 0.608 -1.697 0.041 RESID 329 (G): -1.257 ----- ----- 0.029 ----- -0.261 RESID 330 (R): 1.055 -0.193 ----- 0.909 -0.950 0.202 RESID 331 (I): -0.340 -0.329 ----- 0.761 -0.388 -0.311 RESID 332 (A): -5.785 -0.451 ----- 1.824 -0.305 -0.161 RESID 333 (D): -2.741 -0.092 ----- 2.388 -0.593 0.033 RESID 334 (S): 0.779 -0.135 ----- 0.466 0.821 -0.316 RESID 336 (L): ----- 0.300 ----- 0.303 0.991 ----- RESID 337 (L): ----- -0.082 ----- -0.242 -1.865 ----- RESID 338 (W): ----- ----- ----- ----- 0.208 ----- RESID 339 (D): ----- 0.034 ----- -0.601 1.097 ----- RESID 340 (Y): 0.798 -0.245 ----- 0.148 0.239 0.282 RESID 341 (V): -4.165 -0.522 ----- -0.072 -0.541 -0.329 RESID 342 (Y): -1.550 -0.371 ----- 0.845 -0.289 -0.649 RESID 343 (Q): -0.298 -0.079 ----- 0.281 -0.280 0.581 RESID 344 (L): 1.907 -0.287 ----- 0.500 -0.045 0.481 RESID 345 (L): -2.677 -0.576 ----- -0.929 -0.138 -0.857 RESID 346 (S): -3.135 0.239 ----- -2.601 0.423 -0.477 RESID 347 (D): -0.288 0.077 ----- -0.313 3.228 -0.863 RESID 348 (S): 4.907 0.122 ----- 1.123 -0.630 0.993 RESID 349 (R): 1.543 0.079 ----- -0.162 0.133 0.232 RESID 350 (Y): 2.562 0.181 ----- 0.950 -0.996 0.836 RESID 351 (E): 1.289 0.441 ----- 2.560 -0.303 0.193 RESID 352 (N): -0.605 0.238 ----- -0.217 -0.887 0.397 RESID 353 (F): 0.827 0.391 ----- 0.858 1.479 0.741 RESID 354 (I): 2.750 0.347 ----- -0.517 -0.121 0.894 RESID 355 (R): -3.977 0.085 ----- 1.083 1.586 0.568 RESID 356 (W): 1.345 -0.085 ----- 0.564 0.331 0.604 RESID 357 (E): 3.997 0.313 ----- -1.562 0.704 0.559 RESID 358 (D): -1.980 -0.110 ----- 0.112 -1.784 -0.035 RESID 359 (K): 1.681 -0.341 ----- 1.440 0.234 0.535 RESID 360 (E): 0.293 -0.162 ----- 0.701 -0.597 0.257 RESID 361 (S): -1.095 0.097 ----- -0.834 0.447 -1.160 RESID 362 (K): -0.882 -0.474 ----- 0.003 -0.679 0.161 RESID 363 (I): -0.613 0.394 ----- -0.024 0.376 0.580 RESID 364 (F): 3.508 0.371 ----- 0.095 1.632 1.027 RESID 365 (R): 0.147 0.541 ----- -0.565 1.424 0.373 RESID 366 (I): -2.139 0.049 ----- 2.070 1.312 -0.404 RESID 367 (V): 1.532 -0.527 ----- 0.492 -0.132 -0.791 RESID 368 (D): -4.703 0.161 ----- -1.114 -1.926 -0.755 RESID 369 (P): ----- -0.607 ----- 1.111 -1.408 ----- RESID 370 (N): -2.766 0.080 ----- -0.477 -0.411 -0.182 RESID 371 (G): 2.712 ----- ----- 1.467 ----- -0.524 RESID 372 (L): 0.501 0.038 ----- 0.101 0.306 1.557 RESID 373 (A): -0.497 0.363 ----- 0.212 -0.341 0.357 RESID 374 (R): -1.723 -0.024 ----- 1.260 0.332 -0.117 RESID 375 (L): 1.504 -0.029 ----- 0.067 -0.303 -0.538 RESID 376 (W): 0.135 0.303 ----- -0.577 0.776 0.703 RESID 377 (G): -1.587 ----- ----- 0.477 ----- 0.171 RESID 378 (N): 1.000 -0.090 ----- 0.579 0.031 -0.240 RESID 379 (H): 3.262 -0.155 ----- 0.581 0.254 0.500 RESID 380 (K): -1.707 -0.157 ----- -1.656 -2.108 0.245 RESID 381 (N): 1.561 0.035 ----- 0.182 0.151 0.156 RESID 382 (R): -1.610 0.179 ----- 0.006 0.982 0.642 RESID 383 (T): -8.361 0.004 ----- -1.065 0.751 -0.185 RESID 384 (N): -1.983 0.207 ----- -0.471 -0.562 -0.370 RESID 385 (M): -0.484 -0.183 ----- 0.494 -3.207 -0.212 RESID 386 (T): -5.400 0.139 ----- -0.592 0.744 -1.172 RESID 387 (Y): -0.119 -0.130 ----- 0.194 -1.769 0.643 RESID 388 (E): 3.265 -0.169 ----- 0.717 -0.090 0.291 RESID 389 (K): -0.028 -0.163 ----- 1.537 1.029 -0.047 RESID 390 (M): 1.032 -0.101 ----- 0.698 0.857 0.224 RESID 391 (S): -0.371 -0.129 ----- -0.314 -0.090 0.574 RESID 392 (R): 1.067 -0.084 ----- 0.614 0.321 -0.098 RESID 393 (A): 0.503 0.141 ----- -0.169 -0.182 -0.218 RESID 394 (L): -0.900 -0.078 ----- 0.391 -0.086 0.040 RESID 395 (R): -2.356 ----- ----- 0.394 0.103 -0.648 RESID 396 (H): 2.607 0.041 ----- 0.325 0.386 -0.093 RESID 397 (Y): -2.362 0.133 ----- -0.392 -0.550 0.068 RESID 398 (Y): 4.166 0.928 ----- -1.810 -0.797 0.762 RESID 399 (K): 2.554 -0.005 ----- 0.180 -0.335 0.113 RESID 400 (L): -1.499 -0.059 ----- 0.254 1.024 -0.213 RESID 401 (N): 0.433 -0.075 ----- -0.489 -0.118 0.375 RESID 402 (I): -1.376 -0.015 ----- -0.073 1.004 0.572 RESID 403 (I): -1.347 0.356 ----- 0.033 5.679 -0.365 RESID 404 (R): -4.683 -0.084 ----- -0.067 0.203 -0.367 RESID 405 (K): 0.679 -0.310 ----- 1.335 -1.204 0.002 RESID 406 (E): 4.659 0.000 ----- -0.070 0.488 -0.454 RESID 407 (P): ----- 0.071 ----- -0.883 0.528 ----- RESID 408 (G): -2.630 ----- ----- 0.565 ----- -0.020 RESID 409 (Q): -2.591 -0.061 ----- -0.076 0.516 -0.217 RESID 410 (R): -3.539 -0.207 ----- -0.172 0.313 -0.324 RESID 411 (L): 0.081 -0.421 ----- 0.888 -2.275 0.423 RESID 412 (L): -1.301 0.390 ----- -0.807 0.588 -0.287 RESID 413 (F): -1.189 0.028 ----- -0.026 1.477 0.016 RESID 414 (R): -0.711 0.436 ----- -0.146 1.172 0.112 RESID 415 (F): -0.724 0.053 ----- -0.067 1.110 0.096 RESID 416 (M): -2.935 0.095 ----- -0.688 -2.475 -0.253 RESID 417 (K): -2.700 0.424 ----- -1.633 4.413 -0.092 RESID 418 (T): -5.733 -0.389 ----- 0.616 -1.721 0.331 RESID 419 (P): ----- -0.380 ----- 0.322 -0.246 ----- RESID 420 (D): -2.590 0.061 ----- -1.386 -0.650 0.198 RESID 421 (E): 2.165 -0.090 ----- -0.339 0.991 0.134 RESID 422 (I): -1.153 0.000 ----- -0.712 0.446 0.482 RESID 423 (M): -0.530 0.313 ----- -2.487 0.163 -0.056 RESID 424 (S): 0.384 0.071 ----- -0.781 1.103 0.199 RESID 425 (G): 1.375 ----- ----- 0.901 ----- 0.183 DATA CS_STAT_INFO N RMS: 2.522 ppm Count: 90 Average Difference: 0.498 +/- 2.487 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 101 Average Difference: -0.017 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 97 Average Difference: -0.094 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 93 Average Difference: -0.114 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 90 Average Difference: -0.068 +/- 0.494 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 327 (H): HA 4.162 4.162 4.588 -0.426 RESID 327 (H): CA 55.462 55.462 56.764 -1.302 RESID 327 (H): CB 31.790 31.790 29.934 1.856 RESID 328 (M): N 120.595 120.595 120.747 -0.152 RESID 328 (M): HA 4.357 4.357 4.230 0.127 RESID 328 (M): CA 55.551 55.551 54.527 1.024 RESID 328 (M): CB 32.034 32.034 32.857 -0.823 RESID 328 (M): H 8.491 8.491 7.516 0.975 RESID 329 (G): N 109.579 109.579 111.683 -2.104 RESID 329 (G): CA 45.429 45.429 45.121 0.308 RESID 329 (G): H 8.358 8.358 8.485 -0.127 RESID 330 (R): N 120.437 120.437 118.347 2.090 RESID 330 (R): HA 4.359 4.359 4.541 -0.182 RESID 330 (R): CA 56.424 56.424 55.072 1.352 RESID 330 (R): CB 30.584 30.584 30.586 -0.002 RESID 330 (R): H 8.189 8.189 8.204 -0.015 RESID 331 (I): N 122.393 122.393 121.802 0.591 RESID 331 (I): HA 4.028 4.028 4.142 -0.114 RESID 331 (I): CA 62.026 62.026 61.511 0.515 RESID 331 (I): CB 38.286 38.286 36.663 1.623 RESID 331 (I): H 8.201 8.201 8.487 -0.286 RESID 332 (A): N 126.469 126.469 132.049 -5.580 RESID 332 (A): HA 4.226 4.226 4.473 -0.247 RESID 332 (A): CA 53.567 53.567 50.952 2.615 RESID 332 (A): CB 18.967 18.967 19.164 -0.197 RESID 332 (A): H 8.305 8.305 8.161 0.144 RESID 333 (D): N 118.594 118.594 122.172 -3.578 RESID 333 (D): HA 4.576 4.576 4.697 -0.121 RESID 333 (D): CA 55.020 55.020 54.262 0.758 RESID 333 (D): CB 41.191 41.191 41.607 -0.416 RESID 333 (D): H 8.160 8.160 8.375 -0.215 RESID 334 (S): N 115.953 115.953 118.327 -2.374 RESID 334 (S): HA 4.506 4.506 4.497 0.009 RESID 334 (S): CA 59.522 59.522 57.653 1.869 RESID 334 (S): CB 63.669 63.669 64.015 -0.346 RESID 334 (S): H 8.157 8.157 8.389 -0.232 RESID 336 (L): HA 4.607 4.607 4.394 0.213 RESID 336 (L): CA 55.263 55.263 57.343 -2.080 RESID 336 (L): CB 42.602 42.602 41.793 0.809 RESID 337 (L): HA 3.480 3.480 4.164 -0.684 RESID 337 (L): CA 58.363 58.363 57.881 0.482 RESID 337 (L): CB 39.899 39.899 41.393 -1.494 RESID 338 (W): CB 28.045 28.045 27.931 0.114 RESID 339 (D): HA 4.034 4.034 3.738 0.296 RESID 339 (D): CA 56.618 56.618 56.430 0.188 RESID 339 (D): CB 41.291 41.291 40.412 0.879 RESID 340 (Y): N 121.073 121.073 120.574 0.499 RESID 340 (Y): HA 3.962 3.962 4.281 -0.319 RESID 340 (Y): CA 61.929 61.929 61.302 0.627 RESID 340 (Y): CB 39.301 39.301 38.906 0.395 RESID 340 (Y): H 8.049 8.049 7.469 0.580 RESID 341 (V): N 115.321 115.321 119.507 -4.186 RESID 341 (V): HA 3.014 3.014 3.526 -0.512 RESID 341 (V): CA 66.922 66.922 66.953 -0.031 RESID 341 (V): CB 30.840 30.840 30.991 -0.151 RESID 341 (V): H 8.315 8.315 8.511 -0.196 RESID 342 (Y): N 118.969 118.969 119.684 -0.715 RESID 342 (Y): HA 3.664 3.664 4.048 -0.384 RESID 342 (Y): CA 62.788 62.788 61.548 1.240 RESID 342 (Y): CB 38.024 38.024 38.250 -0.226 RESID 342 (Y): H 7.734 7.734 7.612 0.122 RESID 343 (Q): N 119.354 119.354 119.158 0.196 RESID 343 (Q): HA 3.858 3.858 3.789 0.069 RESID 343 (Q): CA 58.838 58.838 59.415 -0.577 RESID 343 (Q): CB 27.460 27.460 28.478 -1.018 RESID 343 (Q): H 8.266 8.266 7.660 0.606 RESID 344 (L): N 121.449 121.449 118.894 2.555 RESID 344 (L): HA 3.628 3.628 3.967 -0.339 RESID 344 (L): CA 57.932 57.932 57.191 0.741 RESID 344 (L): CB 41.501 41.501 41.724 -0.223 RESID 344 (L): H 7.929 7.929 7.477 0.452 RESID 345 (L): N 116.896 116.896 116.838 0.058 RESID 345 (L): HA 3.524 3.524 3.884 -0.360 RESID 345 (L): CA 56.453 56.453 57.142 -0.689 RESID 345 (L): CB 41.308 41.308 41.585 -0.277 RESID 345 (L): H 7.512 7.512 7.898 -0.386 RESID 346 (S): N 112.500 112.500 114.558 -2.058 RESID 346 (S): HA 4.534 4.534 4.299 0.235 RESID 346 (S): CA 58.809 58.809 61.073 -2.264 RESID 346 (S): CB 63.942 63.942 63.621 0.321 RESID 346 (S): H 7.285 7.285 7.622 -0.337 RESID 347 (D): N 122.195 122.195 120.871 1.324 RESID 347 (D): HA 4.993 4.993 4.915 0.078 RESID 347 (D): CA 52.727 52.727 53.013 -0.286 RESID 347 (D): CB 43.345 43.345 41.006 2.339 RESID 347 (D): H 7.359 7.359 7.753 -0.394 RESID 348 (S): N 120.262 120.262 117.486 2.776 RESID 348 (S): HA 4.381 4.381 4.507 -0.126 RESID 348 (S): CA 61.189 61.189 58.742 2.447 RESID 348 (S): CB 63.235 63.235 63.672 -0.437 RESID 348 (S): H 8.746 8.746 8.443 0.303 RESID 349 (R): N 122.834 122.834 121.334 1.500 RESID 349 (R): HA 4.130 4.130 4.067 0.063 RESID 349 (R): CA 58.621 58.621 58.576 0.045 RESID 349 (R): CB 29.509 29.509 29.485 0.024 RESID 349 (R): H 8.648 8.648 8.311 0.337 RESID 350 (Y): N 116.420 116.420 116.294 0.126 RESID 350 (Y): HA 4.911 4.911 4.553 0.358 RESID 350 (Y): CA 58.799 58.799 58.561 0.238 RESID 350 (Y): CB 37.480 37.480 38.424 -0.944 RESID 350 (Y): H 8.326 8.326 7.629 0.697 RESID 351 (E): N 120.891 120.891 119.900 0.991 RESID 351 (E): HA 4.482 4.482 3.774 0.708 RESID 351 (E): CA 59.097 59.097 56.077 3.020 RESID 351 (E): CB 29.714 29.714 29.695 0.019 RESID 351 (E): H 7.547 7.547 7.262 0.285 RESID 352 (N): N 114.663 114.663 115.629 -0.966 RESID 352 (N): HA 4.509 4.509 4.273 0.236 RESID 352 (N): CA 54.011 54.011 53.917 0.094 RESID 352 (N): CB 36.703 36.703 37.167 -0.464 RESID 352 (N): H 8.686 8.686 8.002 0.684 RESID 353 (F): N 115.652 115.652 114.605 1.047 RESID 353 (F): HA 4.759 4.759 4.443 0.316 RESID 353 (F): CA 59.581 59.581 57.378 2.203 RESID 353 (F): CB 41.245 41.245 39.557 1.688 RESID 353 (F): H 8.590 8.590 7.817 0.773 RESID 354 (I): N 120.591 120.591 118.145 2.446 RESID 354 (I): HA 5.093 5.093 4.806 0.287 RESID 354 (I): CA 59.772 59.772 60.011 -0.240 RESID 354 (I): CB 40.528 40.528 41.259 -0.731 RESID 354 (I): H 8.449 8.449 7.464 0.985 RESID 355 (R): N 121.426 121.426 124.083 -2.657 RESID 355 (R): HA 4.934 4.934 4.899 0.035 RESID 355 (R): CA 54.393 54.393 53.984 0.409 RESID 355 (R): CB 33.530 33.530 33.186 0.344 RESID 355 (R): H 8.697 8.697 8.676 0.021 RESID 356 (W): N 122.075 122.075 120.654 1.421 RESID 356 (W): HA 4.915 4.915 4.909 0.006 RESID 356 (W): CA 58.010 58.010 56.911 1.099 RESID 356 (W): CB 30.323 30.323 30.548 -0.225 RESID 356 (W): H 9.202 9.202 8.897 0.305 RESID 357 (E): N 125.590 125.590 121.761 3.829 RESID 357 (E): HA 4.684 4.684 4.603 0.081 RESID 357 (E): CA 56.880 56.880 57.400 -0.520 RESID 357 (E): CB 31.399 31.399 31.529 -0.130 RESID 357 (E): H 9.567 9.567 8.903 0.664 RESID 358 (D): N 116.275 116.275 119.147 -2.872 RESID 358 (D): HA 4.781 4.781 4.915 -0.134 RESID 358 (D): CA 53.490 53.490 53.936 -0.446 RESID 358 (D): CB 41.817 41.817 42.922 -1.105 RESID 358 (D): H 7.850 7.850 8.596 -0.746 RESID 359 (K): N 127.765 127.765 126.410 1.355 RESID 359 (K): HA 3.197 3.197 3.592 -0.395 RESID 359 (K): CA 60.156 60.156 58.416 1.740 RESID 359 (K): CB 32.562 32.562 32.232 0.330 RESID 359 (K): H 9.271 9.271 8.743 0.528 RESID 360 (E): N 119.670 119.670 117.673 1.997 RESID 360 (E): HA 3.934 3.934 4.075 -0.141 RESID 360 (E): CA 59.544 59.544 58.787 0.757 RESID 360 (E): CB 28.865 28.865 29.593 -0.728 RESID 360 (E): H 8.385 8.385 8.024 0.361 RESID 361 (S): N 113.358 113.358 112.456 0.902 RESID 361 (S): HA 4.487 4.487 4.510 -0.023 RESID 361 (S): CA 58.758 58.758 59.554 -0.796 RESID 361 (S): CB 63.673 63.673 63.534 0.139 RESID 361 (S): H 7.496 7.496 9.164 -1.668 RESID 362 (K): N 115.279 115.279 115.615 -0.336 RESID 362 (K): HA 3.908 3.908 4.404 -0.496 RESID 362 (K): CA 57.643 57.643 57.526 0.117 RESID 362 (K): CB 29.578 29.578 29.768 -0.190 RESID 362 (K): H 7.761 7.761 7.705 0.056 RESID 363 (I): N 118.435 118.435 119.669 -1.234 RESID 363 (I): HA 5.377 5.377 4.979 0.398 RESID 363 (I): CA 60.421 60.421 60.649 -0.228 RESID 363 (I): CB 40.079 40.079 39.151 0.928 RESID 363 (I): H 8.296 8.296 8.323 -0.027 RESID 364 (F): N 128.365 128.365 124.724 3.641 RESID 364 (F): HA 5.606 5.606 5.224 0.382 RESID 364 (F): CA 55.081 55.081 55.213 -0.132 RESID 364 (F): CB 43.894 43.894 41.955 1.939 RESID 364 (F): H 9.989 9.989 9.010 0.979 RESID 365 (R): N 120.939 120.939 120.337 0.602 RESID 365 (R): HA 5.501 5.501 5.399 0.102 RESID 365 (R): CA 53.618 53.618 53.669 -0.050 RESID 365 (R): CB 36.405 36.405 35.068 1.337 RESID 365 (R): H 9.458 9.458 9.255 0.203 RESID 366 (I): N 125.518 125.518 126.054 -0.536 RESID 366 (I): HA 4.236 4.236 4.159 0.077 RESID 366 (I): CA 62.946 62.946 60.519 2.427 RESID 366 (I): CB 37.619 37.619 36.463 1.156 RESID 366 (I): H 8.683 8.683 8.534 0.149 RESID 367 (V): N 129.389 129.389 126.501 2.888 RESID 367 (V): HA 3.684 3.684 4.051 -0.367 RESID 367 (V): CA 64.127 64.127 64.646 -0.519 RESID 367 (V): CB 32.702 32.702 32.697 0.005 RESID 367 (V): H 7.868 7.868 8.492 -0.624 RESID 368 (D): N 114.973 114.973 118.929 -3.956 RESID 368 (D): HA 5.241 5.241 5.045 0.196 RESID 368 (D): CA 50.192 50.192 51.168 -0.976 RESID 368 (D): CB 41.851 41.851 43.301 -1.450 RESID 368 (D): H 7.348 7.348 7.759 -0.411 RESID 369 (P): HA 3.837 3.837 3.901 -0.064 RESID 369 (P): CA 65.507 65.507 64.563 0.944 RESID 369 (P): CB 30.928 30.928 31.936 -1.008 RESID 370 (N): N 115.537 115.537 116.629 -1.092 RESID 370 (N): HA 4.595 4.595 4.450 0.145 RESID 370 (N): CA 56.285 56.285 56.255 0.030 RESID 370 (N): CB 37.764 37.764 38.301 -0.537 RESID 370 (N): H 8.171 8.171 8.122 0.049 RESID 371 (G): N 111.639 111.639 109.400 2.239 RESID 371 (G): CA 47.822 47.822 46.335 1.487 RESID 371 (G): H 8.658 8.658 8.847 -0.189 RESID 372 (L): N 123.095 123.095 122.559 0.536 RESID 372 (L): HA 4.055 4.055 4.114 -0.059 RESID 372 (L): CA 57.877 57.877 57.796 0.081 RESID 372 (L): CB 41.994 41.994 41.713 0.281 RESID 372 (L): H 8.917 8.917 8.036 0.881 RESID 373 (A): N 120.002 120.002 120.764 -0.762 RESID 373 (A): HA 4.487 4.487 4.111 0.376 RESID 373 (A): CA 55.373 55.373 55.135 0.238 RESID 373 (A): CB 17.968 17.968 18.324 -0.356 RESID 373 (A): H 8.064 8.064 7.790 0.274 RESID 374 (R): N 118.150 118.150 119.790 -1.640 RESID 374 (R): HA 4.130 4.130 4.138 -0.008 RESID 374 (R): CA 59.360 59.360 58.489 0.871 RESID 374 (R): CB 29.867 29.867 29.712 0.155 RESID 374 (R): H 7.743 7.743 8.069 -0.326 RESID 375 (L): N 121.647 121.647 120.079 1.568 RESID 375 (L): HA 4.021 4.021 4.087 -0.066 RESID 375 (L): CA 58.483 58.483 58.597 -0.114 RESID 375 (L): CB 41.331 41.331 41.611 -0.279 RESID 375 (L): H 7.913 7.913 8.162 -0.248 RESID 376 (W): N 121.408 121.408 121.220 0.188 RESID 376 (W): HA 4.385 4.385 4.250 0.135 RESID 376 (W): CA 58.924 58.924 60.060 -1.136 RESID 376 (W): CB 30.389 30.389 29.622 0.767 RESID 376 (W): H 8.578 8.578 8.043 0.535 RESID 377 (G): N 105.619 105.619 107.006 -1.387 RESID 377 (G): CA 47.861 47.861 47.241 0.620 RESID 377 (G): H 8.879 8.879 8.681 0.198 RESID 378 (N): N 119.908 119.908 120.359 -0.451 RESID 378 (N): HA 4.413 4.413 4.509 -0.096 RESID 378 (N): CA 55.959 55.959 56.140 -0.181 RESID 378 (N): CB 38.184 38.184 38.266 -0.082 RESID 378 (N): H 8.207 8.207 8.636 -0.429 RESID 379 (H): N 121.917 121.917 119.168 2.749 RESID 379 (H): HA 4.161 4.161 4.427 -0.266 RESID 379 (H): CA 59.228 59.228 58.251 0.977 RESID 379 (H): CB 30.211 30.211 30.177 0.034 RESID 379 (H): H 8.217 8.217 8.365 -0.148 RESID 380 (K): N 115.282 115.282 116.694 -1.412 RESID 380 (K): HA 3.764 3.764 4.154 -0.390 RESID 380 (K): CA 53.883 53.883 55.374 -1.491 RESID 380 (K): CB 30.654 30.654 32.505 -1.851 RESID 380 (K): H 7.616 7.616 7.377 0.239 RESID 381 (N): N 116.851 116.851 116.487 0.364 RESID 381 (N): HA 4.283 4.283 4.317 -0.034 RESID 381 (N): CA 54.166 54.166 54.154 0.012 RESID 381 (N): CB 37.232 37.232 36.794 0.438 RESID 381 (N): H 7.751 7.751 7.629 0.122 RESID 382 (R): N 117.725 117.725 121.622 -3.897 RESID 382 (R): HA 4.589 4.589 4.601 -0.012 RESID 382 (R): CA 55.444 55.444 54.038 1.406 RESID 382 (R): CB 31.659 31.659 31.533 0.126 RESID 382 (R): H 8.497 8.497 8.312 0.185 RESID 383 (T): N 114.270 114.270 120.172 -5.902 RESID 383 (T): HA 4.222 4.222 4.440 -0.218 RESID 383 (T): CA 62.295 62.295 62.114 0.181 RESID 383 (T): CB 69.788 69.788 69.875 -0.087 RESID 383 (T): H 8.290 8.290 8.527 -0.237 RESID 384 (N): N 119.081 119.081 118.457 0.624 RESID 384 (N): HA 4.582 4.582 4.395 0.187 RESID 384 (N): CA 53.192 53.192 53.718 -0.526 RESID 384 (N): CB 37.579 37.579 38.650 -1.071 RESID 384 (N): H 8.516 8.516 8.661 -0.145 RESID 385 (M): N 119.786 119.786 119.270 0.516 RESID 385 (M): HA 4.595 4.595 4.452 0.143 RESID 385 (M): CA 55.083 55.083 55.387 -0.304 RESID 385 (M): CB 30.817 30.817 31.511 -0.694 RESID 385 (M): H 8.131 8.131 7.672 0.459 RESID 386 (T): N 113.835 113.835 120.353 -6.518 RESID 386 (T): HA 4.751 4.751 4.613 0.138 RESID 386 (T): CA 58.998 58.998 59.398 -0.400 RESID 386 (T): CB 72.307 72.307 71.801 0.506 RESID 386 (T): H 7.140 7.140 7.936 -0.796 RESID 387 (Y): N 123.576 123.576 124.907 -1.331 RESID 387 (Y): HA 4.127 4.127 4.253 -0.126 RESID 387 (Y): CA 62.608 62.608 61.607 1.001 RESID 387 (Y): CB 37.133 37.133 38.806 -1.673 RESID 387 (Y): H 9.762 9.762 9.127 0.635 RESID 388 (E): N 121.159 121.159 117.936 3.223 RESID 388 (E): HA 3.828 3.828 4.093 -0.265 RESID 388 (E): CA 60.433 60.433 58.625 1.808 RESID 388 (E): CB 28.845 28.845 29.459 -0.614 RESID 388 (E): H 8.902 8.902 7.830 1.072 RESID 389 (K): N 119.238 119.238 119.157 0.081 RESID 389 (K): HA 3.973 3.973 4.078 -0.105 RESID 389 (K): CA 59.921 59.921 58.581 1.339 RESID 389 (K): CB 33.160 33.160 32.445 0.715 RESID 389 (K): H 7.638 7.638 7.654 -0.016 RESID 390 (M): N 122.352 122.352 120.493 1.859 RESID 390 (M): HA 3.931 3.931 3.885 0.046 RESID 390 (M): CA 59.490 59.490 58.689 0.801 RESID 390 (M): CB 33.173 33.173 32.175 0.998 RESID 390 (M): H 8.251 8.251 7.326 0.925 RESID 391 (S): N 114.418 114.418 114.743 -0.325 RESID 391 (S): HA 3.774 3.774 3.946 -0.172 RESID 391 (S): CA 61.565 61.565 61.356 0.208 RESID 391 (S): CB 62.221 62.221 62.783 -0.562 RESID 391 (S): H 8.835 8.835 7.946 0.889 RESID 392 (R): N 122.156 122.156 120.343 1.813 RESID 392 (R): HA 3.949 3.949 4.131 -0.182 RESID 392 (R): CA 59.501 59.501 58.235 1.266 RESID 392 (R): CB 29.881 29.881 29.447 0.434 RESID 392 (R): H 7.438 7.438 7.553 -0.115 RESID 393 (A): N 122.416 122.416 122.166 0.250 RESID 393 (A): HA 4.130 4.130 4.007 0.123 RESID 393 (A): CA 54.549 54.549 54.501 0.048 RESID 393 (A): CB 18.281 18.281 18.322 -0.041 RESID 393 (A): H 7.302 7.302 7.530 -0.228 RESID 394 (L): N 117.697 117.697 118.971 -1.274 RESID 394 (L): HA 3.818 3.818 3.932 -0.114 RESID 394 (L): CA 57.674 57.674 57.275 0.399 RESID 394 (L): CB 41.374 41.374 41.367 0.007 RESID 394 (L): H 7.752 7.752 8.265 -0.513 RESID 395 (R): N 116.406 116.406 118.304 -1.898 RESID 395 (R): CA 58.894 58.894 58.529 0.365 RESID 395 (R): CB 29.807 29.807 29.311 0.496 RESID 395 (R): H 7.586 7.586 8.088 -0.502 RESID 396 (H): N 119.567 119.567 117.660 1.907 RESID 396 (H): HA 4.375 4.375 4.240 0.135 RESID 396 (H): CA 59.395 59.395 59.951 -0.556 RESID 396 (H): CB 30.272 30.272 29.789 0.483 RESID 396 (H): H 7.416 7.416 7.499 -0.083 RESID 397 (Y): N 115.372 115.372 117.556 -2.184 RESID 397 (Y): HA 4.389 4.389 4.148 0.241 RESID 397 (Y): CA 59.093 59.093 60.965 -1.873 RESID 397 (Y): CB 36.982 36.982 37.604 -0.622 RESID 397 (Y): H 7.474 7.474 7.428 0.046 RESID 398 (Y): N 122.029 122.029 119.068 2.961 RESID 398 (Y): HA 5.376 5.376 4.523 0.853 RESID 398 (Y): CA 57.979 57.979 58.745 -0.766 RESID 398 (Y): CB 36.767 36.767 37.761 -0.994 RESID 398 (Y): H 8.135 8.135 7.717 0.418 RESID 399 (K): N 121.044 121.044 120.476 0.568 RESID 399 (K): HA 4.145 4.145 4.044 0.101 RESID 399 (K): CA 58.758 58.758 59.177 -0.419 RESID 399 (K): CB 31.923 31.923 32.170 -0.247 RESID 399 (K): H 7.834 7.834 7.914 -0.080 RESID 400 (L): N 116.263 116.263 115.840 0.423 RESID 400 (L): HA 4.297 4.297 4.270 0.027 RESID 400 (L): CA 54.576 54.576 54.549 0.027 RESID 400 (L): CB 42.891 42.891 41.878 1.013 RESID 400 (L): H 7.170 7.170 7.482 -0.312 RESID 401 (N): N 115.087 115.087 113.358 1.729 RESID 401 (N): HA 4.338 4.338 4.501 -0.163 RESID 401 (N): CA 54.585 54.585 54.618 -0.033 RESID 401 (N): CB 37.123 37.123 37.085 0.038 RESID 401 (N): H 8.030 8.030 7.776 0.254 RESID 402 (I): N 114.032 114.032 115.193 -1.161 RESID 402 (I): HA 4.014 4.014 4.051 -0.037 RESID 402 (I): CA 63.796 63.796 63.899 -0.103 RESID 402 (I): CB 40.174 40.174 39.078 1.096 RESID 402 (I): H 7.952 7.952 8.022 -0.070 RESID 403 (I): N 116.659 116.659 118.710 -2.051 RESID 403 (I): HA 5.098 5.098 4.669 0.429 RESID 403 (I): CA 59.065 59.065 58.959 0.106 RESID 403 (I): CB 43.348 43.348 37.676 5.672 RESID 403 (I): H 7.045 7.045 7.463 -0.418 RESID 404 (R): N 123.081 123.081 126.656 -3.575 RESID 404 (R): HA 4.743 4.743 4.785 -0.042 RESID 404 (R): CA 54.266 54.266 54.568 -0.302 RESID 404 (R): CB 34.517 34.517 32.786 1.731 RESID 404 (R): H 8.921 8.921 9.076 -0.155 RESID 405 (K): N 125.572 125.572 124.355 1.217 RESID 405 (K): HA 4.104 4.104 4.612 -0.508 RESID 405 (K): CA 56.495 56.495 55.018 1.477 RESID 405 (K): CB 32.578 32.578 33.001 -0.423 RESID 405 (K): H 8.429 8.429 8.480 -0.051 RESID 406 (E): N 128.191 128.191 125.293 2.898 RESID 406 (E): HA 4.470 4.470 4.335 0.135 RESID 406 (E): CA 53.728 53.728 53.842 -0.114 RESID 406 (E): CB 29.630 29.630 28.912 0.718 RESID 406 (E): H 8.036 8.036 8.038 -0.002 RESID 407 (P): HA 4.307 4.307 4.159 0.148 RESID 407 (P): CA 63.372 63.372 64.066 -0.694 RESID 407 (P): CB 31.977 31.977 31.800 0.177 RESID 408 (G): N 109.685 109.685 111.719 -2.034 RESID 408 (G): CA 45.324 45.324 44.765 0.559 RESID 408 (G): H 8.586 8.586 8.526 0.060 RESID 409 (Q): N 116.861 116.861 120.322 -3.461 RESID 409 (Q): HA 4.499 4.499 4.611 -0.112 RESID 409 (Q): CA 54.489 54.489 54.500 -0.011 RESID 409 (Q): CB 30.954 30.954 30.065 0.889 RESID 409 (Q): H 7.664 7.664 7.782 -0.118 RESID 410 (R): N 120.355 120.355 122.543 -2.188 RESID 410 (R): HA 4.287 4.287 4.275 0.012 RESID 410 (R): CA 56.796 56.796 58.005 -1.209 RESID 410 (R): CB 31.325 31.325 30.386 0.939 RESID 410 (R): H 8.292 8.292 8.570 -0.278 RESID 411 (L): N 119.399 119.399 119.228 0.171 RESID 411 (L): HA 4.088 4.088 4.525 -0.437 RESID 411 (L): CA 54.972 54.972 53.647 1.325 RESID 411 (L): CB 40.084 40.084 42.667 -2.583 RESID 411 (L): H 8.514 8.514 7.616 0.898 RESID 412 (L): N 119.273 119.273 120.682 -1.409 RESID 412 (L): HA 5.076 5.076 4.855 0.221 RESID 412 (L): CA 53.092 53.092 53.717 -0.625 RESID 412 (L): CB 45.371 45.371 42.437 2.934 RESID 412 (L): H 6.801 6.801 7.334 -0.533 RESID 413 (F): N 122.124 122.124 122.387 -0.263 RESID 413 (F): HA 4.875 4.875 5.318 -0.443 RESID 413 (F): CA 55.828 55.828 55.719 0.109 RESID 413 (F): CB 44.513 44.513 42.376 2.138 RESID 413 (F): H 8.680 8.680 8.990 -0.310 RESID 414 (R): N 119.572 119.572 121.761 -2.189 RESID 414 (R): HA 5.595 5.595 5.433 0.162 RESID 414 (R): CA 54.215 54.215 53.733 0.482 RESID 414 (R): CB 35.850 35.850 34.630 1.220 RESID 414 (R): H 9.129 9.129 8.942 0.187 RESID 415 (F): N 124.506 124.506 125.138 -0.632 RESID 415 (F): HA 5.079 5.079 4.920 0.159 RESID 415 (F): CA 59.283 59.283 59.486 -0.203 RESID 415 (F): CB 40.630 40.630 39.305 1.325 RESID 415 (F): H 9.047 9.047 8.858 0.189 RESID 416 (M): N 121.289 121.289 124.067 -2.778 RESID 416 (M): HA 4.641 4.641 4.541 0.100 RESID 416 (M): CA 54.830 54.830 56.300 -1.470 RESID 416 (M): CB 31.469 31.469 34.142 -2.673 RESID 416 (M): H 8.659 8.659 8.720 -0.061 RESID 417 (K): N 117.682 117.682 119.573 -1.891 RESID 417 (K): HA 4.847 4.847 4.554 0.293 RESID 417 (K): CA 54.609 54.609 55.177 -0.568 RESID 417 (K): CB 37.575 37.575 33.846 3.729 RESID 417 (K): H 7.665 7.665 7.819 -0.154 RESID 418 (T): N 112.821 112.821 117.275 -4.454 RESID 418 (T): HA 4.396 4.396 4.792 -0.396 RESID 418 (T): CA 59.533 59.533 57.947 1.586 RESID 418 (T): CB 68.060 68.060 70.384 -2.324 RESID 418 (T): H 8.691 8.691 8.245 0.446 RESID 419 (P): HA 3.844 3.844 4.344 -0.500 RESID 419 (P): CA 65.323 65.323 64.656 0.667 RESID 419 (P): CB 31.576 31.576 31.768 -0.192 RESID 420 (D): N 115.069 115.069 119.480 -4.411 RESID 420 (D): HA 4.322 4.322 4.305 0.017 RESID 420 (D): CA 56.168 56.168 57.366 -1.198 RESID 420 (D): CB 40.514 40.514 40.092 0.422 RESID 420 (D): H 8.009 8.009 7.766 0.243 RESID 421 (E): N 119.985 119.985 119.549 0.436 RESID 421 (E): HA 4.026 4.026 4.057 -0.031 RESID 421 (E): CA 58.203 58.203 59.308 -1.105 RESID 421 (E): CB 30.432 30.432 29.236 1.196 RESID 421 (E): H 7.734 7.734 7.795 -0.061 RESID 422 (I): N 120.395 120.395 118.180 2.215 RESID 422 (I): HA 3.718 3.718 3.852 -0.134 RESID 422 (I): CA 63.492 63.492 62.547 0.945 RESID 422 (I): CB 38.128 38.128 37.293 0.835 RESID 422 (I): H 7.935 7.935 7.597 0.338 RESID 423 (M): N 119.942 119.942 118.524 1.418 RESID 423 (M): HA 4.414 4.414 4.220 0.194 RESID 423 (M): CA 56.549 56.549 57.668 -1.119 RESID 423 (M): CB 32.529 32.529 32.771 -0.242 RESID 423 (M): H 8.275 8.275 7.775 0.500 RESID 424 (S): N 114.612 114.612 113.691 0.921 RESID 424 (S): HA 4.451 4.451 4.460 -0.009 RESID 424 (S): CA 58.975 58.975 58.762 0.213 RESID 424 (S): CB 64.057 64.057 63.983 0.074 RESID 424 (S): H 7.924 7.924 7.759 0.165 RESID 425 (G): N 110.795 110.795 109.807 0.988 RESID 425 (G): CA 45.853 45.853 45.060 0.793 RESID 425 (G): H 8.107 8.107 8.082 0.025 N HA C CA CB H RESID 328 (M): -0.152 0.127 ----- 1.024 -0.823 0.975 RESID 329 (G): -2.104 ----- ----- 0.308 ----- -0.127 RESID 330 (R): 2.090 -0.182 ----- 1.352 -0.002 -0.015 RESID 331 (I): 0.591 -0.114 ----- 0.515 1.623 -0.286 RESID 332 (A): -5.580 -0.247 ----- 2.615 -0.197 0.144 RESID 333 (D): -3.578 -0.121 ----- 0.758 -0.416 -0.215 RESID 334 (S): -2.374 0.009 ----- 1.869 -0.346 -0.232 RESID 336 (L): ----- 0.213 ----- -2.080 0.809 ----- RESID 337 (L): ----- -0.684 ----- 0.482 -1.494 ----- RESID 338 (W): ----- ----- ----- ----- 0.114 ----- RESID 339 (D): ----- 0.296 ----- 0.188 0.879 ----- RESID 340 (Y): 0.499 -0.319 ----- 0.627 0.395 0.580 RESID 341 (V): -4.186 -0.512 ----- -0.031 -0.151 -0.196 RESID 342 (Y): -0.715 -0.384 ----- 1.240 -0.226 0.122 RESID 343 (Q): 0.196 0.069 ----- -0.577 -1.018 0.606 RESID 344 (L): 2.555 -0.339 ----- 0.741 -0.223 0.452 RESID 345 (L): 0.058 -0.360 ----- -0.689 -0.277 -0.386 RESID 346 (S): -2.058 0.235 ----- -2.264 0.321 -0.337 RESID 347 (D): 1.324 0.078 ----- -0.286 2.339 -0.394 RESID 348 (S): 2.776 -0.126 ----- 2.447 -0.437 0.303 RESID 349 (R): 1.500 0.063 ----- 0.045 0.024 0.337 RESID 350 (Y): 0.126 0.358 ----- 0.238 -0.944 0.697 RESID 351 (E): 0.991 0.708 ----- 3.020 0.019 0.285 RESID 352 (N): -0.966 0.236 ----- 0.094 -0.464 0.684 RESID 353 (F): 1.047 0.316 ----- 2.203 1.688 0.773 RESID 354 (I): 2.446 0.287 ----- -0.240 -0.731 0.985 RESID 355 (R): -2.657 0.035 ----- 0.409 0.344 0.021 RESID 356 (W): 1.421 0.006 ----- 1.099 -0.225 0.305 RESID 357 (E): 3.829 0.081 ----- -0.520 -0.130 0.664 RESID 358 (D): -2.872 -0.134 ----- -0.446 -1.105 -0.746 RESID 359 (K): 1.355 -0.395 ----- 1.740 0.330 0.528 RESID 360 (E): 1.997 -0.141 ----- 0.757 -0.728 0.361 RESID 361 (S): 0.902 -0.023 ----- -0.796 0.139 -1.668 RESID 362 (K): -0.336 -0.496 ----- 0.117 -0.190 0.056 RESID 363 (I): -1.234 0.398 ----- -0.228 0.928 -0.027 RESID 364 (F): 3.641 0.382 ----- -0.132 1.939 0.979 RESID 365 (R): 0.602 0.102 ----- -0.050 1.337 0.203 RESID 366 (I): -0.536 0.077 ----- 2.427 1.156 0.149 RESID 367 (V): 2.888 -0.367 ----- -0.519 0.005 -0.624 RESID 368 (D): -3.956 0.196 ----- -0.976 -1.450 -0.411 RESID 369 (P): ----- -0.064 ----- 0.944 -1.008 ----- RESID 370 (N): -1.092 0.145 ----- 0.030 -0.537 0.049 RESID 371 (G): 2.239 ----- ----- 1.487 ----- -0.189 RESID 372 (L): 0.536 -0.059 ----- 0.081 0.281 0.881 RESID 373 (A): -0.762 0.376 ----- 0.238 -0.356 0.274 RESID 374 (R): -1.640 -0.008 ----- 0.871 0.155 -0.326 RESID 375 (L): 1.568 -0.066 ----- -0.114 -0.279 -0.248 RESID 376 (W): 0.188 0.135 ----- -1.136 0.767 0.535 RESID 377 (G): -1.387 ----- ----- 0.620 ----- 0.198 RESID 378 (N): -0.451 -0.096 ----- -0.181 -0.082 -0.429 RESID 379 (H): 2.749 -0.266 ----- 0.977 0.034 -0.148 RESID 380 (K): -1.412 -0.390 ----- -1.491 -1.851 0.239 RESID 381 (N): 0.364 -0.034 ----- 0.012 0.438 0.122 RESID 382 (R): -3.897 -0.012 ----- 1.406 0.126 0.185 RESID 383 (T): -5.902 -0.218 ----- 0.181 -0.087 -0.237 RESID 384 (N): 0.624 0.187 ----- -0.526 -1.071 -0.145 RESID 385 (M): 0.516 0.143 ----- -0.304 -0.694 0.459 RESID 386 (T): -6.518 0.138 ----- -0.400 0.506 -0.796 RESID 387 (Y): -1.331 -0.126 ----- 1.001 -1.673 0.635 RESID 388 (E): 3.223 -0.265 ----- 1.808 -0.614 1.072 RESID 389 (K): 0.081 -0.105 ----- 1.339 0.715 -0.016 RESID 390 (M): 1.859 0.046 ----- 0.801 0.998 0.925 RESID 391 (S): -0.325 -0.172 ----- 0.208 -0.562 0.889 RESID 392 (R): 1.813 -0.182 ----- 1.266 0.434 -0.115 RESID 393 (A): 0.250 0.123 ----- 0.048 -0.041 -0.228 RESID 394 (L): -1.274 -0.114 ----- 0.399 0.007 -0.513 RESID 395 (R): -1.898 ----- ----- 0.365 0.496 -0.502 RESID 396 (H): 1.907 0.135 ----- -0.556 0.483 -0.083 RESID 397 (Y): -2.184 0.241 ----- -1.873 -0.622 0.046 RESID 398 (Y): 2.961 0.853 ----- -0.766 -0.994 0.418 RESID 399 (K): 0.568 0.101 ----- -0.419 -0.247 -0.080 RESID 400 (L): 0.423 0.027 ----- 0.027 1.013 -0.312 RESID 401 (N): 1.729 -0.163 ----- -0.033 0.038 0.254 RESID 402 (I): -1.161 -0.037 ----- -0.103 1.096 -0.070 RESID 403 (I): -2.051 0.429 ----- 0.106 5.672 -0.418 RESID 404 (R): -3.575 -0.042 ----- -0.302 1.731 -0.155 RESID 405 (K): 1.217 -0.508 ----- 1.477 -0.423 -0.051 RESID 406 (E): 2.898 0.135 ----- -0.114 0.718 -0.002 RESID 407 (P): ----- 0.148 ----- -0.694 0.177 ----- RESID 408 (G): -2.034 ----- ----- 0.559 ----- 0.060 RESID 409 (Q): -3.461 -0.112 ----- -0.011 0.889 -0.118 RESID 410 (R): -2.188 0.012 ----- -1.209 0.939 -0.278 RESID 411 (L): 0.171 -0.437 ----- 1.325 -2.583 0.898 RESID 412 (L): -1.409 0.221 ----- -0.625 2.934 -0.533 RESID 413 (F): -0.263 -0.443 ----- 0.109 2.138 -0.310 RESID 414 (R): -2.189 0.162 ----- 0.482 1.220 0.187 RESID 415 (F): -0.632 0.159 ----- -0.203 1.325 0.189 RESID 416 (M): -2.778 0.100 ----- -1.470 -2.673 -0.061 RESID 417 (K): -1.891 0.293 ----- -0.568 3.729 -0.154 RESID 418 (T): -4.454 -0.396 ----- 1.586 -2.324 0.446 RESID 419 (P): ----- -0.500 ----- 0.667 -0.192 ----- RESID 420 (D): -4.411 0.017 ----- -1.198 0.422 0.243 RESID 421 (E): 0.436 -0.031 ----- -1.105 1.196 -0.061 RESID 422 (I): 2.215 -0.134 ----- 0.945 0.835 0.338 RESID 423 (M): 1.418 0.194 ----- -1.119 -0.242 0.500 RESID 424 (S): 0.921 -0.009 ----- 0.213 0.074 0.165 RESID 425 (G): 0.988 ----- ----- 0.793 ----- 0.025 DATA CS_STAT_INFO N RMS: 2.273 ppm Count: 90 Average Difference: 0.324 +/- 2.262 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 101 Average Difference: -0.017 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.039 ppm Count: 97 Average Difference: -0.217 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 93 Average Difference: -0.184 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 90 Average Difference: -0.091 +/- 0.468 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 327 (H): HA 4.162 4.162 4.760 -0.598 RESID 327 (H): CA 55.462 55.462 56.027 -0.565 RESID 327 (H): CB 31.790 31.790 32.224 -0.434 RESID 328 (M): N 120.595 120.595 125.259 -4.664 RESID 328 (M): HA 4.357 4.357 4.568 -0.211 RESID 328 (M): CA 55.551 55.551 55.514 0.037 RESID 328 (M): CB 32.034 32.034 32.300 -0.266 RESID 328 (M): H 8.491 8.491 8.395 0.096 RESID 329 (G): N 109.579 109.579 114.166 -4.587 RESID 329 (G): CA 45.429 45.429 45.118 0.311 RESID 329 (G): H 8.358 8.358 8.665 -0.307 RESID 330 (R): N 120.437 120.437 120.542 -0.105 RESID 330 (R): HA 4.359 4.359 4.615 -0.256 RESID 330 (R): CA 56.424 56.424 54.920 1.504 RESID 330 (R): CB 30.584 30.584 32.618 -2.034 RESID 330 (R): H 8.189 8.189 7.820 0.369 RESID 331 (I): N 122.393 122.393 123.546 -1.153 RESID 331 (I): HA 4.028 4.028 4.113 -0.085 RESID 331 (I): CA 62.026 62.026 60.912 1.114 RESID 331 (I): CB 38.286 38.286 37.686 0.600 RESID 331 (I): H 8.201 8.201 8.504 -0.303 RESID 332 (A): N 126.469 126.469 130.387 -3.918 RESID 332 (A): HA 4.226 4.226 4.578 -0.352 RESID 332 (A): CA 53.567 53.567 51.128 2.439 RESID 332 (A): CB 18.967 18.967 21.220 -2.253 RESID 332 (A): H 8.305 8.305 8.229 0.076 RESID 333 (D): N 118.594 118.594 119.998 -1.404 RESID 333 (D): HA 4.576 4.576 4.517 0.059 RESID 333 (D): CA 55.020 55.020 55.285 -0.265 RESID 333 (D): CB 41.191 41.191 41.256 -0.065 RESID 333 (D): H 8.160 8.160 8.654 -0.494 RESID 334 (S): N 115.953 115.953 113.634 2.319 RESID 334 (S): HA 4.506 4.506 4.308 0.198 RESID 334 (S): CA 59.522 59.522 57.301 2.221 RESID 334 (S): CB 63.669 63.669 64.058 -0.389 RESID 334 (S): H 8.157 8.157 7.580 0.577 RESID 336 (L): HA 4.607 4.607 4.370 0.237 RESID 336 (L): CA 55.263 55.263 55.428 -0.165 RESID 336 (L): CB 42.602 42.602 42.196 0.406 RESID 337 (L): HA 3.480 3.480 4.020 -0.540 RESID 337 (L): CA 58.363 58.363 58.433 -0.070 RESID 337 (L): CB 39.899 39.899 41.628 -1.729 RESID 338 (W): CB 28.045 28.045 27.938 0.107 RESID 339 (D): HA 4.034 4.034 3.842 0.192 RESID 339 (D): CA 56.618 56.618 57.010 -0.392 RESID 339 (D): CB 41.291 41.291 40.257 1.034 RESID 340 (Y): N 121.073 121.073 120.833 0.240 RESID 340 (Y): HA 3.962 3.962 4.206 -0.244 RESID 340 (Y): CA 61.929 61.929 61.523 0.406 RESID 340 (Y): CB 39.301 39.301 38.863 0.438 RESID 340 (Y): H 8.049 8.049 7.647 0.402 RESID 341 (V): N 115.321 115.321 119.199 -3.878 RESID 341 (V): HA 3.014 3.014 3.499 -0.485 RESID 341 (V): CA 66.922 66.922 66.389 0.533 RESID 341 (V): CB 30.840 30.840 31.166 -0.326 RESID 341 (V): H 8.315 8.315 8.296 0.019 RESID 342 (Y): N 118.969 118.969 120.281 -1.312 RESID 342 (Y): HA 3.664 3.664 4.044 -0.380 RESID 342 (Y): CA 62.788 62.788 62.181 0.607 RESID 342 (Y): CB 38.024 38.024 38.296 -0.272 RESID 342 (Y): H 7.734 7.734 8.239 -0.505 RESID 343 (Q): N 119.354 119.354 118.470 0.884 RESID 343 (Q): HA 3.858 3.858 3.866 -0.008 RESID 343 (Q): CA 58.838 58.838 58.695 0.143 RESID 343 (Q): CB 27.460 27.460 28.062 -0.602 RESID 343 (Q): H 8.266 8.266 7.645 0.621 RESID 344 (L): N 121.449 121.449 119.057 2.392 RESID 344 (L): HA 3.628 3.628 3.975 -0.347 RESID 344 (L): CA 57.932 57.932 57.102 0.830 RESID 344 (L): CB 41.501 41.501 41.570 -0.069 RESID 344 (L): H 7.929 7.929 7.298 0.631 RESID 345 (L): N 116.896 116.896 118.897 -2.001 RESID 345 (L): HA 3.524 3.524 3.706 -0.182 RESID 345 (L): CA 56.453 56.453 58.062 -1.609 RESID 345 (L): CB 41.308 41.308 41.423 -0.115 RESID 345 (L): H 7.512 7.512 8.367 -0.855 RESID 346 (S): N 112.500 112.500 114.191 -1.691 RESID 346 (S): HA 4.534 4.534 4.423 0.111 RESID 346 (S): CA 58.809 58.809 61.241 -2.432 RESID 346 (S): CB 63.942 63.942 63.249 0.693 RESID 346 (S): H 7.285 7.285 7.902 -0.617 RESID 347 (D): N 122.195 122.195 121.560 0.635 RESID 347 (D): HA 4.993 4.993 4.886 0.107 RESID 347 (D): CA 52.727 52.727 53.219 -0.492 RESID 347 (D): CB 43.345 43.345 40.864 2.481 RESID 347 (D): H 7.359 7.359 7.950 -0.591 RESID 348 (S): N 120.262 120.262 118.277 1.985 RESID 348 (S): HA 4.381 4.381 4.504 -0.123 RESID 348 (S): CA 61.189 61.189 59.178 2.011 RESID 348 (S): CB 63.235 63.235 64.060 -0.825 RESID 348 (S): H 8.746 8.746 8.035 0.711 RESID 349 (R): N 122.834 122.834 122.203 0.631 RESID 349 (R): HA 4.130 4.130 4.114 0.016 RESID 349 (R): CA 58.621 58.621 58.389 0.232 RESID 349 (R): CB 29.509 29.509 28.941 0.568 RESID 349 (R): H 8.648 8.648 8.481 0.167 RESID 350 (Y): N 116.420 116.420 113.595 2.825 RESID 350 (Y): HA 4.911 4.911 4.786 0.125 RESID 350 (Y): CA 58.799 58.799 56.740 2.058 RESID 350 (Y): CB 37.480 37.480 38.562 -1.082 RESID 350 (Y): H 8.326 8.326 8.023 0.303 RESID 351 (E): N 120.891 120.891 120.035 0.856 RESID 351 (E): HA 4.482 4.482 4.015 0.467 RESID 351 (E): CA 59.097 59.097 56.498 2.599 RESID 351 (E): CB 29.714 29.714 30.380 -0.666 RESID 351 (E): H 7.547 7.547 7.200 0.347 RESID 352 (N): N 114.663 114.663 114.441 0.222 RESID 352 (N): HA 4.509 4.509 4.300 0.209 RESID 352 (N): CA 54.011 54.011 54.202 -0.191 RESID 352 (N): CB 36.703 36.703 37.733 -1.030 RESID 352 (N): H 8.686 8.686 8.264 0.422 RESID 353 (F): N 115.652 115.652 114.661 0.991 RESID 353 (F): HA 4.759 4.759 4.466 0.293 RESID 353 (F): CA 59.581 59.581 58.387 1.194 RESID 353 (F): CB 41.245 41.245 40.314 0.931 RESID 353 (F): H 8.590 8.590 7.903 0.687 RESID 354 (I): N 120.591 120.591 117.256 3.335 RESID 354 (I): HA 5.093 5.093 4.828 0.265 RESID 354 (I): CA 59.772 59.772 59.702 0.070 RESID 354 (I): CB 40.528 40.528 41.666 -1.138 RESID 354 (I): H 8.449 8.449 7.509 0.940 RESID 355 (R): N 121.426 121.426 123.354 -1.928 RESID 355 (R): HA 4.934 4.934 4.791 0.143 RESID 355 (R): CA 54.393 54.393 53.727 0.666 RESID 355 (R): CB 33.530 33.530 32.988 0.542 RESID 355 (R): H 8.697 8.697 8.527 0.171 RESID 356 (W): N 122.075 122.075 122.426 -0.351 RESID 356 (W): HA 4.915 4.915 4.855 0.060 RESID 356 (W): CA 58.010 58.010 57.208 0.802 RESID 356 (W): CB 30.323 30.323 29.699 0.624 RESID 356 (W): H 9.202 9.202 9.021 0.181 RESID 357 (E): N 125.590 125.590 123.953 1.637 RESID 357 (E): HA 4.684 4.684 4.495 0.189 RESID 357 (E): CA 56.880 56.880 57.467 -0.587 RESID 357 (E): CB 31.399 31.399 30.942 0.457 RESID 357 (E): H 9.567 9.567 8.991 0.576 RESID 358 (D): N 116.275 116.275 120.992 -4.717 RESID 358 (D): HA 4.781 4.781 4.927 -0.146 RESID 358 (D): CA 53.490 53.490 53.382 0.108 RESID 358 (D): CB 41.817 41.817 42.633 -0.816 RESID 358 (D): H 7.850 7.850 8.457 -0.607 RESID 359 (K): N 127.765 127.765 126.309 1.456 RESID 359 (K): HA 3.197 3.197 3.844 -0.647 RESID 359 (K): CA 60.156 60.156 58.812 1.344 RESID 359 (K): CB 32.562 32.562 32.493 0.069 RESID 359 (K): H 9.271 9.271 8.919 0.352 RESID 360 (E): N 119.670 119.670 119.221 0.449 RESID 360 (E): HA 3.934 3.934 4.200 -0.266 RESID 360 (E): CA 59.544 59.544 58.900 0.644 RESID 360 (E): CB 28.865 28.865 29.320 -0.455 RESID 360 (E): H 8.385 8.385 8.119 0.266 RESID 361 (S): N 113.358 113.358 115.239 -1.881 RESID 361 (S): HA 4.487 4.487 4.401 0.086 RESID 361 (S): CA 58.758 58.758 59.948 -1.190 RESID 361 (S): CB 63.673 63.673 63.394 0.279 RESID 361 (S): H 7.496 7.496 9.232 -1.736 RESID 362 (K): N 115.279 115.279 115.306 -0.027 RESID 362 (K): HA 3.908 3.908 4.090 -0.182 RESID 362 (K): CA 57.643 57.643 57.259 0.384 RESID 362 (K): CB 29.578 29.578 29.685 -0.107 RESID 362 (K): H 7.761 7.761 7.564 0.197 RESID 363 (I): N 118.435 118.435 119.985 -1.550 RESID 363 (I): HA 5.377 5.377 5.061 0.316 RESID 363 (I): CA 60.421 60.421 60.737 -0.316 RESID 363 (I): CB 40.079 40.079 38.722 1.357 RESID 363 (I): H 8.296 8.296 8.058 0.238 RESID 364 (F): N 128.365 128.365 124.971 3.394 RESID 364 (F): HA 5.606 5.606 5.593 0.013 RESID 364 (F): CA 55.081 55.081 54.722 0.359 RESID 364 (F): CB 43.894 43.894 42.504 1.390 RESID 364 (F): H 9.989 9.989 9.130 0.859 RESID 365 (R): N 120.939 120.939 121.114 -0.175 RESID 365 (R): HA 5.501 5.501 5.446 0.055 RESID 365 (R): CA 53.618 53.618 53.469 0.149 RESID 365 (R): CB 36.405 36.405 34.729 1.676 RESID 365 (R): H 9.458 9.458 9.230 0.228 RESID 366 (I): N 125.518 125.518 127.143 -1.625 RESID 366 (I): HA 4.236 4.236 4.147 0.089 RESID 366 (I): CA 62.946 62.946 60.772 2.174 RESID 366 (I): CB 37.619 37.619 36.279 1.340 RESID 366 (I): H 8.683 8.683 8.766 -0.083 RESID 367 (V): N 129.389 129.389 127.297 2.092 RESID 367 (V): HA 3.684 3.684 4.085 -0.401 RESID 367 (V): CA 64.127 64.127 64.252 -0.125 RESID 367 (V): CB 32.702 32.702 32.750 -0.048 RESID 367 (V): H 7.868 7.868 8.641 -0.773 RESID 368 (D): N 114.973 114.973 119.741 -4.768 RESID 368 (D): HA 5.241 5.241 5.122 0.119 RESID 368 (D): CA 50.192 50.192 50.811 -0.619 RESID 368 (D): CB 41.851 41.851 43.614 -1.763 RESID 368 (D): H 7.348 7.348 7.726 -0.378 RESID 369 (P): HA 3.837 3.837 4.062 -0.225 RESID 369 (P): CA 65.507 65.507 64.544 0.963 RESID 369 (P): CB 30.928 30.928 31.952 -1.024 RESID 370 (N): N 115.537 115.537 117.285 -1.748 RESID 370 (N): HA 4.595 4.595 4.539 0.056 RESID 370 (N): CA 56.285 56.285 55.789 0.496 RESID 370 (N): CB 37.764 37.764 38.001 -0.237 RESID 370 (N): H 8.171 8.171 7.916 0.255 RESID 371 (G): N 111.639 111.639 109.366 2.273 RESID 371 (G): CA 47.822 47.822 46.690 1.132 RESID 371 (G): H 8.658 8.658 9.320 -0.662 RESID 372 (L): N 123.095 123.095 122.460 0.635 RESID 372 (L): HA 4.055 4.055 3.869 0.186 RESID 372 (L): CA 57.877 57.877 57.696 0.181 RESID 372 (L): CB 41.994 41.994 41.781 0.213 RESID 372 (L): H 8.917 8.917 7.803 1.114 RESID 373 (A): N 120.002 120.002 121.103 -1.101 RESID 373 (A): HA 4.487 4.487 4.103 0.384 RESID 373 (A): CA 55.373 55.373 55.074 0.299 RESID 373 (A): CB 17.968 17.968 18.297 -0.329 RESID 373 (A): H 8.064 8.064 7.767 0.297 RESID 374 (R): N 118.150 118.150 119.863 -1.713 RESID 374 (R): HA 4.130 4.130 4.122 0.008 RESID 374 (R): CA 59.360 59.360 58.578 0.782 RESID 374 (R): CB 29.867 29.867 29.793 0.074 RESID 374 (R): H 7.743 7.743 8.128 -0.385 RESID 375 (L): N 121.647 121.647 120.329 1.318 RESID 375 (L): HA 4.021 4.021 3.942 0.079 RESID 375 (L): CA 58.483 58.483 58.044 0.439 RESID 375 (L): CB 41.331 41.331 41.357 -0.026 RESID 375 (L): H 7.913 7.913 8.144 -0.231 RESID 376 (W): N 121.408 121.408 121.028 0.380 RESID 376 (W): HA 4.385 4.385 4.259 0.126 RESID 376 (W): CA 58.924 58.924 60.097 -1.173 RESID 376 (W): CB 30.389 30.389 29.554 0.835 RESID 376 (W): H 8.578 8.578 8.036 0.542 RESID 377 (G): N 105.619 105.619 107.032 -1.413 RESID 377 (G): CA 47.861 47.861 47.389 0.472 RESID 377 (G): H 8.879 8.879 8.669 0.210 RESID 378 (N): N 119.908 119.908 120.309 -0.401 RESID 378 (N): HA 4.413 4.413 4.489 -0.076 RESID 378 (N): CA 55.959 55.959 55.662 0.297 RESID 378 (N): CB 38.184 38.184 38.037 0.147 RESID 378 (N): H 8.207 8.207 8.649 -0.442 RESID 379 (H): N 121.917 121.917 121.093 0.824 RESID 379 (H): HA 4.161 4.161 4.298 -0.137 RESID 379 (H): CA 59.228 59.228 59.121 0.107 RESID 379 (H): CB 30.211 30.211 29.726 0.485 RESID 379 (H): H 8.217 8.217 8.544 -0.327 RESID 380 (K): N 115.282 115.282 115.669 -0.387 RESID 380 (K): HA 3.764 3.764 4.163 -0.399 RESID 380 (K): CA 53.883 53.883 55.496 -1.613 RESID 380 (K): CB 30.654 30.654 32.794 -2.140 RESID 380 (K): H 7.616 7.616 7.404 0.212 RESID 381 (N): N 116.851 116.851 116.037 0.814 RESID 381 (N): HA 4.283 4.283 4.289 -0.006 RESID 381 (N): CA 54.166 54.166 54.143 0.023 RESID 381 (N): CB 37.232 37.232 37.043 0.189 RESID 381 (N): H 7.751 7.751 7.876 -0.125 RESID 382 (R): N 117.725 117.725 119.402 -1.677 RESID 382 (R): HA 4.589 4.589 4.597 -0.008 RESID 382 (R): CA 55.444 55.444 54.584 0.861 RESID 382 (R): CB 31.659 31.659 31.868 -0.209 RESID 382 (R): H 8.497 8.497 7.981 0.516 RESID 383 (T): N 114.270 114.270 116.920 -2.650 RESID 383 (T): HA 4.222 4.222 4.415 -0.193 RESID 383 (T): CA 62.295 62.295 62.229 0.066 RESID 383 (T): CB 69.788 69.788 69.521 0.267 RESID 383 (T): H 8.290 8.290 8.370 -0.080 RESID 384 (N): N 119.081 119.081 122.145 -3.064 RESID 384 (N): HA 4.582 4.582 4.493 0.089 RESID 384 (N): CA 53.192 53.192 53.836 -0.644 RESID 384 (N): CB 37.579 37.579 38.806 -1.227 RESID 384 (N): H 8.516 8.516 8.717 -0.201 RESID 385 (M): N 119.786 119.786 122.878 -3.092 RESID 385 (M): HA 4.595 4.595 4.765 -0.170 RESID 385 (M): CA 55.083 55.083 54.589 0.494 RESID 385 (M): CB 30.817 30.817 33.786 -2.969 RESID 385 (M): H 8.131 8.131 8.197 -0.066 RESID 386 (T): N 113.835 113.835 119.473 -5.638 RESID 386 (T): HA 4.751 4.751 4.597 0.154 RESID 386 (T): CA 58.998 58.998 59.781 -0.783 RESID 386 (T): CB 72.307 72.307 71.337 0.970 RESID 386 (T): H 7.140 7.140 8.254 -1.114 RESID 387 (Y): N 123.576 123.576 124.828 -1.252 RESID 387 (Y): HA 4.127 4.127 4.151 -0.024 RESID 387 (Y): CA 62.608 62.608 61.785 0.824 RESID 387 (Y): CB 37.133 37.133 38.918 -1.785 RESID 387 (Y): H 9.762 9.762 9.231 0.531 RESID 388 (E): N 121.159 121.159 117.744 3.415 RESID 388 (E): HA 3.828 3.828 3.900 -0.072 RESID 388 (E): CA 60.433 60.433 59.133 1.300 RESID 388 (E): CB 28.845 28.845 29.177 -0.332 RESID 388 (E): H 8.902 8.902 8.232 0.670 RESID 389 (K): N 119.238 119.238 118.498 0.740 RESID 389 (K): HA 3.973 3.973 4.092 -0.119 RESID 389 (K): CA 59.921 59.921 58.033 1.888 RESID 389 (K): CB 33.160 33.160 32.014 1.146 RESID 389 (K): H 7.638 7.638 7.652 -0.014 RESID 390 (M): N 122.352 122.352 120.124 2.228 RESID 390 (M): HA 3.931 3.931 3.949 -0.018 RESID 390 (M): CA 59.490 59.490 58.667 0.823 RESID 390 (M): CB 33.173 33.173 32.257 0.916 RESID 390 (M): H 8.251 8.251 7.353 0.898 RESID 391 (S): N 114.418 114.418 114.503 -0.085 RESID 391 (S): HA 3.774 3.774 3.829 -0.055 RESID 391 (S): CA 61.565 61.565 61.533 0.032 RESID 391 (S): CB 62.221 62.221 62.917 -0.696 RESID 391 (S): H 8.835 8.835 8.095 0.740 RESID 392 (R): N 122.156 122.156 119.208 2.948 RESID 392 (R): HA 3.949 3.949 4.089 -0.140 RESID 392 (R): CA 59.501 59.501 58.215 1.286 RESID 392 (R): CB 29.881 29.881 29.561 0.320 RESID 392 (R): H 7.438 7.438 7.475 -0.037 RESID 393 (A): N 122.416 122.416 121.819 0.597 RESID 393 (A): HA 4.130 4.130 4.236 -0.106 RESID 393 (A): CA 54.549 54.549 54.404 0.145 RESID 393 (A): CB 18.281 18.281 18.364 -0.083 RESID 393 (A): H 7.302 7.302 7.508 -0.206 RESID 394 (L): N 117.697 117.697 119.830 -2.133 RESID 394 (L): HA 3.818 3.818 4.088 -0.270 RESID 394 (L): CA 57.674 57.674 57.024 0.650 RESID 394 (L): CB 41.374 41.374 40.245 1.129 RESID 394 (L): H 7.752 7.752 7.866 -0.114 RESID 395 (R): N 116.406 116.406 118.856 -2.450 RESID 395 (R): CA 58.894 58.894 58.551 0.343 RESID 395 (R): CB 29.807 29.807 29.585 0.222 RESID 395 (R): H 7.586 7.586 7.717 -0.131 RESID 396 (H): N 119.567 119.567 118.225 1.342 RESID 396 (H): HA 4.375 4.375 4.331 0.044 RESID 396 (H): CA 59.395 59.395 59.570 -0.175 RESID 396 (H): CB 30.272 30.272 30.194 0.078 RESID 396 (H): H 7.416 7.416 7.853 -0.437 RESID 397 (Y): N 115.372 115.372 118.012 -2.640 RESID 397 (Y): HA 4.389 4.389 4.171 0.218 RESID 397 (Y): CA 59.093 59.093 61.252 -2.159 RESID 397 (Y): CB 36.982 36.982 37.946 -0.964 RESID 397 (Y): H 7.474 7.474 7.729 -0.255 RESID 398 (Y): N 122.029 122.029 119.228 2.801 RESID 398 (Y): HA 5.376 5.376 4.568 0.808 RESID 398 (Y): CA 57.979 57.979 60.400 -2.421 RESID 398 (Y): CB 36.767 36.767 37.916 -1.149 RESID 398 (Y): H 8.135 8.135 7.863 0.272 RESID 399 (K): N 121.044 121.044 120.210 0.834 RESID 399 (K): HA 4.145 4.145 4.049 0.096 RESID 399 (K): CA 58.758 58.758 59.291 -0.533 RESID 399 (K): CB 31.923 31.923 32.090 -0.167 RESID 399 (K): H 7.834 7.834 7.745 0.089 RESID 400 (L): N 116.263 116.263 116.663 -0.400 RESID 400 (L): HA 4.297 4.297 4.440 -0.143 RESID 400 (L): CA 54.576 54.576 53.739 0.837 RESID 400 (L): CB 42.891 42.891 41.933 0.958 RESID 400 (L): H 7.170 7.170 7.386 -0.216 RESID 401 (N): N 115.087 115.087 115.174 -0.087 RESID 401 (N): HA 4.338 4.338 4.393 -0.055 RESID 401 (N): CA 54.585 54.585 54.919 -0.334 RESID 401 (N): CB 37.123 37.123 37.112 0.011 RESID 401 (N): H 8.030 8.030 7.911 0.119 RESID 402 (I): N 114.032 114.032 116.661 -2.629 RESID 402 (I): HA 4.014 4.014 3.960 0.054 RESID 402 (I): CA 63.796 63.796 64.576 -0.780 RESID 402 (I): CB 40.174 40.174 38.895 1.279 RESID 402 (I): H 7.952 7.952 8.209 -0.257 RESID 403 (I): N 116.659 116.659 118.268 -1.609 RESID 403 (I): HA 5.098 5.098 4.421 0.677 RESID 403 (I): CA 59.065 59.065 58.677 0.388 RESID 403 (I): CB 43.348 43.348 36.937 6.411 RESID 403 (I): H 7.045 7.045 7.303 -0.258 RESID 404 (R): N 123.081 123.081 129.238 -6.157 RESID 404 (R): HA 4.743 4.743 4.803 -0.060 RESID 404 (R): CA 54.266 54.266 53.929 0.337 RESID 404 (R): CB 34.517 34.517 32.482 2.035 RESID 404 (R): H 8.921 8.921 9.204 -0.283 RESID 405 (K): N 125.572 125.572 127.262 -1.690 RESID 405 (K): HA 4.104 4.104 4.440 -0.336 RESID 405 (K): CA 56.495 56.495 56.617 -0.122 RESID 405 (K): CB 32.578 32.578 33.163 -0.585 RESID 405 (K): H 8.429 8.429 8.803 -0.374 RESID 406 (E): N 128.191 128.191 124.644 3.547 RESID 406 (E): HA 4.470 4.470 4.518 -0.048 RESID 406 (E): CA 53.728 53.728 53.559 0.170 RESID 406 (E): CB 29.630 29.630 29.084 0.546 RESID 406 (E): H 8.036 8.036 8.184 -0.148 RESID 407 (P): HA 4.307 4.307 4.253 0.054 RESID 407 (P): CA 63.372 63.372 64.269 -0.897 RESID 407 (P): CB 31.977 31.977 31.466 0.511 RESID 408 (G): N 109.685 109.685 111.934 -2.249 RESID 408 (G): CA 45.324 45.324 44.753 0.571 RESID 408 (G): H 8.586 8.586 8.641 -0.055 RESID 409 (Q): N 116.861 116.861 119.977 -3.116 RESID 409 (Q): HA 4.499 4.499 4.455 0.044 RESID 409 (Q): CA 54.489 54.489 54.908 -0.419 RESID 409 (Q): CB 30.954 30.954 29.930 1.024 RESID 409 (Q): H 7.664 7.664 7.859 -0.195 RESID 410 (R): N 120.355 120.355 122.410 -2.055 RESID 410 (R): HA 4.287 4.287 4.399 -0.112 RESID 410 (R): CA 56.796 56.796 57.065 -0.269 RESID 410 (R): CB 31.325 31.325 30.738 0.587 RESID 410 (R): H 8.292 8.292 8.452 -0.160 RESID 411 (L): N 119.399 119.399 119.052 0.347 RESID 411 (L): HA 4.088 4.088 4.296 -0.208 RESID 411 (L): CA 54.972 54.972 54.017 0.956 RESID 411 (L): CB 40.084 40.084 42.393 -2.309 RESID 411 (L): H 8.514 8.514 8.109 0.405 RESID 412 (L): N 119.273 119.273 120.438 -1.165 RESID 412 (L): HA 5.076 5.076 4.799 0.277 RESID 412 (L): CA 53.092 53.092 53.484 -0.392 RESID 412 (L): CB 45.371 45.371 42.231 3.140 RESID 412 (L): H 6.801 6.801 7.108 -0.307 RESID 413 (F): N 122.124 122.124 122.476 -0.352 RESID 413 (F): HA 4.875 4.875 4.905 -0.030 RESID 413 (F): CA 55.828 55.828 56.075 -0.247 RESID 413 (F): CB 44.513 44.513 42.878 1.635 RESID 413 (F): H 8.680 8.680 8.785 -0.105 RESID 414 (R): N 119.572 119.572 120.499 -0.927 RESID 414 (R): HA 5.595 5.595 5.482 0.113 RESID 414 (R): CA 54.215 54.215 53.833 0.382 RESID 414 (R): CB 35.850 35.850 34.846 1.004 RESID 414 (R): H 9.129 9.129 9.107 0.022 RESID 415 (F): N 124.506 124.506 125.225 -0.719 RESID 415 (F): HA 5.079 5.079 5.091 -0.012 RESID 415 (F): CA 59.283 59.283 59.687 -0.404 RESID 415 (F): CB 40.630 40.630 39.013 1.617 RESID 415 (F): H 9.047 9.047 8.587 0.460 RESID 416 (M): N 121.289 121.289 124.487 -3.198 RESID 416 (M): HA 4.641 4.641 4.451 0.190 RESID 416 (M): CA 54.830 54.830 57.692 -2.862 RESID 416 (M): CB 31.469 31.469 33.924 -2.455 RESID 416 (M): H 8.659 8.659 8.164 0.495 RESID 417 (K): N 117.682 117.682 119.033 -1.351 RESID 417 (K): HA 4.847 4.847 4.511 0.336 RESID 417 (K): CA 54.609 54.609 55.374 -0.765 RESID 417 (K): CB 37.575 37.575 32.714 4.861 RESID 417 (K): H 7.665 7.665 7.813 -0.148 RESID 418 (T): N 112.821 112.821 113.958 -1.137 RESID 418 (T): HA 4.396 4.396 4.675 -0.279 RESID 418 (T): CA 59.533 59.533 58.957 0.576 RESID 418 (T): CB 68.060 68.060 69.624 -1.564 RESID 418 (T): H 8.691 8.691 8.197 0.494 RESID 419 (P): HA 3.844 3.844 4.219 -0.375 RESID 419 (P): CA 65.323 65.323 64.054 1.269 RESID 419 (P): CB 31.576 31.576 31.643 -0.067 RESID 420 (D): N 115.069 115.069 119.987 -4.918 RESID 420 (D): HA 4.322 4.322 4.246 0.076 RESID 420 (D): CA 56.168 56.168 57.904 -1.736 RESID 420 (D): CB 40.514 40.514 40.734 -0.220 RESID 420 (D): H 8.009 8.009 7.965 0.044 RESID 421 (E): N 119.985 119.985 119.497 0.488 RESID 421 (E): HA 4.026 4.026 4.033 -0.007 RESID 421 (E): CA 58.203 58.203 59.244 -1.041 RESID 421 (E): CB 30.432 30.432 29.386 1.046 RESID 421 (E): H 7.734 7.734 7.677 0.057 RESID 422 (I): N 120.395 120.395 119.038 1.357 RESID 422 (I): HA 3.718 3.718 3.829 -0.111 RESID 422 (I): CA 63.492 63.492 63.217 0.275 RESID 422 (I): CB 38.128 38.128 37.280 0.848 RESID 422 (I): H 7.935 7.935 7.331 0.604 RESID 423 (M): N 119.942 119.942 117.578 2.364 RESID 423 (M): HA 4.414 4.414 4.249 0.165 RESID 423 (M): CA 56.549 56.549 57.839 -1.290 RESID 423 (M): CB 32.529 32.529 33.085 -0.556 RESID 423 (M): H 8.275 8.275 7.919 0.356 RESID 424 (S): N 114.612 114.612 114.333 0.279 RESID 424 (S): HA 4.451 4.451 4.335 0.116 RESID 424 (S): CA 58.975 58.975 60.436 -1.461 RESID 424 (S): CB 64.057 64.057 63.914 0.143 RESID 424 (S): H 7.924 7.924 8.074 -0.150 RESID 425 (G): N 110.795 110.795 109.960 0.835 RESID 425 (G): CA 45.853 45.853 45.872 -0.019 RESID 425 (G): H 8.107 8.107 7.986 0.121 N HA C CA CB H RESID 328 (M): -4.664 -0.211 ----- 0.037 -0.266 0.096 RESID 329 (G): -4.587 ----- ----- 0.311 ----- -0.307 RESID 330 (R): -0.105 -0.256 ----- 1.504 -2.034 0.369 RESID 331 (I): -1.153 -0.085 ----- 1.114 0.600 -0.303 RESID 332 (A): -3.918 -0.352 ----- 2.439 -2.253 0.076 RESID 333 (D): -1.404 0.059 ----- -0.265 -0.065 -0.494 RESID 334 (S): 2.319 0.198 ----- 2.221 -0.389 0.577 RESID 336 (L): ----- 0.237 ----- -0.165 0.406 ----- RESID 337 (L): ----- -0.540 ----- -0.070 -1.729 ----- RESID 338 (W): ----- ----- ----- ----- 0.107 ----- RESID 339 (D): ----- 0.192 ----- -0.392 1.034 ----- RESID 340 (Y): 0.240 -0.244 ----- 0.406 0.438 0.402 RESID 341 (V): -3.878 -0.485 ----- 0.533 -0.326 0.019 RESID 342 (Y): -1.312 -0.380 ----- 0.607 -0.272 -0.505 RESID 343 (Q): 0.884 -0.008 ----- 0.143 -0.602 0.621 RESID 344 (L): 2.392 -0.347 ----- 0.830 -0.069 0.631 RESID 345 (L): -2.001 -0.182 ----- -1.609 -0.115 -0.855 RESID 346 (S): -1.691 0.111 ----- -2.432 0.693 -0.617 RESID 347 (D): 0.635 0.107 ----- -0.492 2.481 -0.591 RESID 348 (S): 1.985 -0.123 ----- 2.011 -0.825 0.711 RESID 349 (R): 0.631 0.016 ----- 0.232 0.568 0.167 RESID 350 (Y): 2.825 0.125 ----- 2.058 -1.082 0.303 RESID 351 (E): 0.856 0.467 ----- 2.599 -0.666 0.347 RESID 352 (N): 0.222 0.209 ----- -0.191 -1.030 0.422 RESID 353 (F): 0.991 0.293 ----- 1.194 0.931 0.687 RESID 354 (I): 3.335 0.265 ----- 0.070 -1.138 0.940 RESID 355 (R): -1.928 0.143 ----- 0.666 0.542 0.171 RESID 356 (W): -0.351 0.060 ----- 0.802 0.624 0.181 RESID 357 (E): 1.637 0.189 ----- -0.587 0.457 0.576 RESID 358 (D): -4.717 -0.146 ----- 0.108 -0.816 -0.607 RESID 359 (K): 1.456 -0.647 ----- 1.344 0.069 0.352 RESID 360 (E): 0.449 -0.266 ----- 0.644 -0.455 0.266 RESID 361 (S): -1.881 0.086 ----- -1.190 0.279 -1.736 RESID 362 (K): -0.027 -0.182 ----- 0.384 -0.107 0.197 RESID 363 (I): -1.550 0.316 ----- -0.316 1.357 0.238 RESID 364 (F): 3.394 0.013 ----- 0.359 1.390 0.859 RESID 365 (R): -0.175 0.055 ----- 0.149 1.676 0.228 RESID 366 (I): -1.625 0.089 ----- 2.174 1.340 -0.083 RESID 367 (V): 2.092 -0.401 ----- -0.125 -0.048 -0.773 RESID 368 (D): -4.768 0.119 ----- -0.619 -1.763 -0.378 RESID 369 (P): ----- -0.225 ----- 0.963 -1.024 ----- RESID 370 (N): -1.748 0.056 ----- 0.496 -0.237 0.255 RESID 371 (G): 2.273 ----- ----- 1.132 ----- -0.662 RESID 372 (L): 0.635 0.186 ----- 0.181 0.213 1.114 RESID 373 (A): -1.101 0.384 ----- 0.299 -0.329 0.297 RESID 374 (R): -1.713 0.008 ----- 0.782 0.074 -0.385 RESID 375 (L): 1.318 0.079 ----- 0.439 -0.026 -0.231 RESID 376 (W): 0.380 0.126 ----- -1.173 0.835 0.542 RESID 377 (G): -1.413 ----- ----- 0.472 ----- 0.210 RESID 378 (N): -0.401 -0.076 ----- 0.297 0.147 -0.442 RESID 379 (H): 0.824 -0.137 ----- 0.107 0.485 -0.327 RESID 380 (K): -0.387 -0.399 ----- -1.613 -2.140 0.212 RESID 381 (N): 0.814 -0.006 ----- 0.023 0.189 -0.125 RESID 382 (R): -1.677 -0.008 ----- 0.861 -0.209 0.516 RESID 383 (T): -2.650 -0.193 ----- 0.066 0.267 -0.080 RESID 384 (N): -3.064 0.089 ----- -0.644 -1.227 -0.201 RESID 385 (M): -3.092 -0.170 ----- 0.494 -2.969 -0.066 RESID 386 (T): -5.638 0.154 ----- -0.783 0.970 -1.114 RESID 387 (Y): -1.252 -0.024 ----- 0.824 -1.785 0.531 RESID 388 (E): 3.415 -0.072 ----- 1.300 -0.332 0.670 RESID 389 (K): 0.740 -0.119 ----- 1.888 1.146 -0.014 RESID 390 (M): 2.228 -0.018 ----- 0.823 0.916 0.898 RESID 391 (S): -0.085 -0.055 ----- 0.032 -0.696 0.740 RESID 392 (R): 2.948 -0.140 ----- 1.286 0.320 -0.037 RESID 393 (A): 0.597 -0.106 ----- 0.145 -0.083 -0.206 RESID 394 (L): -2.133 -0.270 ----- 0.650 1.129 -0.114 RESID 395 (R): -2.450 ----- ----- 0.343 0.222 -0.131 RESID 396 (H): 1.342 0.044 ----- -0.175 0.078 -0.437 RESID 397 (Y): -2.640 0.218 ----- -2.159 -0.964 -0.255 RESID 398 (Y): 2.801 0.808 ----- -2.421 -1.149 0.272 RESID 399 (K): 0.834 0.096 ----- -0.533 -0.167 0.089 RESID 400 (L): -0.400 -0.143 ----- 0.837 0.958 -0.216 RESID 401 (N): -0.087 -0.055 ----- -0.334 0.011 0.119 RESID 402 (I): -2.629 0.054 ----- -0.780 1.279 -0.257 RESID 403 (I): -1.609 0.677 ----- 0.388 6.411 -0.258 RESID 404 (R): -6.157 -0.060 ----- 0.337 2.035 -0.283 RESID 405 (K): -1.690 -0.336 ----- -0.122 -0.585 -0.374 RESID 406 (E): 3.547 -0.048 ----- 0.170 0.546 -0.148 RESID 407 (P): ----- 0.054 ----- -0.897 0.511 ----- RESID 408 (G): -2.249 ----- ----- 0.571 ----- -0.055 RESID 409 (Q): -3.116 0.044 ----- -0.419 1.024 -0.195 RESID 410 (R): -2.055 -0.112 ----- -0.269 0.587 -0.160 RESID 411 (L): 0.347 -0.208 ----- 0.956 -2.309 0.405 RESID 412 (L): -1.165 0.277 ----- -0.392 3.140 -0.307 RESID 413 (F): -0.352 -0.030 ----- -0.247 1.635 -0.105 RESID 414 (R): -0.927 0.113 ----- 0.382 1.004 0.022 RESID 415 (F): -0.719 -0.012 ----- -0.404 1.617 0.460 RESID 416 (M): -3.198 0.190 ----- -2.862 -2.455 0.495 RESID 417 (K): -1.351 0.336 ----- -0.765 4.861 -0.148 RESID 418 (T): -1.137 -0.279 ----- 0.576 -1.564 0.494 RESID 419 (P): ----- -0.375 ----- 1.269 -0.067 ----- RESID 420 (D): -4.918 0.076 ----- -1.736 -0.220 0.044 RESID 421 (E): 0.488 -0.007 ----- -1.041 1.046 0.057 RESID 422 (I): 1.357 -0.111 ----- 0.275 0.848 0.604 RESID 423 (M): 2.364 0.165 ----- -1.290 -0.556 0.356 RESID 424 (S): 0.279 0.116 ----- -1.461 0.143 -0.150 RESID 425 (G): 0.835 ----- ----- -0.019 ----- 0.121 DATA CS_STAT_INFO N RMS: 2.277 ppm Count: 90 Average Difference: 0.558 +/- 2.219 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 101 Average Difference: -0.007 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 97 Average Difference: -0.135 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 1.370 ppm Count: 93 Average Difference: -0.130 +/- 1.371 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 90 Average Difference: -0.047 +/- 0.475 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 327 (H): HA 4.162 4.162 4.814 -0.652 RESID 327 (H): CA 55.462 55.462 55.696 -0.234 RESID 327 (H): CB 31.790 31.790 30.808 0.982 RESID 328 (M): N 120.595 120.595 126.569 -5.974 RESID 328 (M): HA 4.357 4.357 4.437 -0.080 RESID 328 (M): CA 55.551 55.551 55.230 0.321 RESID 328 (M): CB 32.034 32.034 32.180 -0.146 RESID 328 (M): H 8.491 8.491 8.621 -0.130 RESID 329 (G): N 109.579 109.579 113.795 -4.216 RESID 329 (G): CA 45.429 45.429 45.325 0.104 RESID 329 (G): H 8.358 8.358 8.820 -0.462 RESID 330 (R): N 120.437 120.437 119.440 0.997 RESID 330 (R): HA 4.359 4.359 4.639 -0.280 RESID 330 (R): CA 56.424 56.424 54.581 1.843 RESID 330 (R): CB 30.584 30.584 31.846 -1.262 RESID 330 (R): H 8.189 8.189 7.914 0.275 RESID 331 (I): N 122.393 122.393 121.775 0.618 RESID 331 (I): HA 4.028 4.028 4.069 -0.041 RESID 331 (I): CA 62.026 62.026 60.725 1.301 RESID 331 (I): CB 38.286 38.286 35.889 2.397 RESID 331 (I): H 8.201 8.201 8.515 -0.314 RESID 332 (A): N 126.469 126.469 131.986 -5.517 RESID 332 (A): HA 4.226 4.226 4.099 0.127 RESID 332 (A): CA 53.567 53.567 53.330 0.237 RESID 332 (A): CB 18.967 18.967 19.365 -0.398 RESID 332 (A): H 8.305 8.305 8.448 -0.143 RESID 333 (D): N 118.594 118.594 115.757 2.837 RESID 333 (D): HA 4.576 4.576 4.265 0.311 RESID 333 (D): CA 55.020 55.020 54.627 0.393 RESID 333 (D): CB 41.191 41.191 40.079 1.112 RESID 333 (D): H 8.160 8.160 8.768 -0.608 RESID 334 (S): N 115.953 115.953 114.211 1.742 RESID 334 (S): HA 4.506 4.506 4.766 -0.260 RESID 334 (S): CA 59.522 59.522 57.647 1.875 RESID 334 (S): CB 63.669 63.669 64.462 -0.793 RESID 334 (S): H 8.157 8.157 8.167 -0.010 RESID 336 (L): HA 4.607 4.607 4.231 0.376 RESID 336 (L): CA 55.263 55.263 56.278 -1.015 RESID 336 (L): CB 42.602 42.602 41.928 0.674 RESID 337 (L): HA 3.480 3.480 3.387 0.093 RESID 337 (L): CA 58.363 58.363 57.725 0.638 RESID 337 (L): CB 39.899 39.899 41.227 -1.329 RESID 338 (W): CB 28.045 28.045 27.551 0.494 RESID 339 (D): HA 4.034 4.034 3.911 0.123 RESID 339 (D): CA 56.618 56.618 56.663 -0.046 RESID 339 (D): CB 41.291 41.291 40.026 1.265 RESID 340 (Y): N 121.073 121.073 121.074 -0.001 RESID 340 (Y): HA 3.962 3.962 4.116 -0.154 RESID 340 (Y): CA 61.929 61.929 61.696 0.234 RESID 340 (Y): CB 39.301 39.301 38.678 0.623 RESID 340 (Y): H 8.049 8.049 7.853 0.196 RESID 341 (V): N 115.321 115.321 118.479 -3.158 RESID 341 (V): HA 3.014 3.014 3.503 -0.489 RESID 341 (V): CA 66.922 66.922 66.547 0.375 RESID 341 (V): CB 30.840 30.840 30.858 -0.018 RESID 341 (V): H 8.315 8.315 8.223 0.092 RESID 342 (Y): N 118.969 118.969 120.693 -1.724 RESID 342 (Y): HA 3.664 3.664 4.065 -0.401 RESID 342 (Y): CA 62.788 62.788 61.977 0.811 RESID 342 (Y): CB 38.024 38.024 38.469 -0.445 RESID 342 (Y): H 7.734 7.734 7.585 0.149 RESID 343 (Q): N 119.354 119.354 118.717 0.637 RESID 343 (Q): HA 3.858 3.858 3.912 -0.054 RESID 343 (Q): CA 58.838 58.838 58.492 0.346 RESID 343 (Q): CB 27.460 27.460 28.082 -0.622 RESID 343 (Q): H 8.266 8.266 8.361 -0.095 RESID 344 (L): N 121.449 121.449 119.182 2.267 RESID 344 (L): HA 3.628 3.628 4.013 -0.386 RESID 344 (L): CA 57.932 57.932 57.360 0.572 RESID 344 (L): CB 41.501 41.501 41.550 -0.049 RESID 344 (L): H 7.929 7.929 7.710 0.219 RESID 345 (L): N 116.896 116.896 119.432 -2.536 RESID 345 (L): HA 3.524 3.524 4.088 -0.564 RESID 345 (L): CA 56.453 56.453 57.394 -0.941 RESID 345 (L): CB 41.308 41.308 41.169 0.139 RESID 345 (L): H 7.512 7.512 8.361 -0.849 RESID 346 (S): N 112.500 112.500 114.654 -2.154 RESID 346 (S): HA 4.534 4.534 4.250 0.284 RESID 346 (S): CA 58.809 58.809 61.429 -2.620 RESID 346 (S): CB 63.942 63.942 63.442 0.500 RESID 346 (S): H 7.285 7.285 7.739 -0.454 RESID 347 (D): N 122.195 122.195 119.146 3.049 RESID 347 (D): HA 4.993 4.993 4.854 0.139 RESID 347 (D): CA 52.727 52.727 54.374 -1.647 RESID 347 (D): CB 43.345 43.345 41.531 1.814 RESID 347 (D): H 7.359 7.359 7.589 -0.230 RESID 348 (S): N 120.262 120.262 118.162 2.100 RESID 348 (S): HA 4.381 4.381 4.493 -0.112 RESID 348 (S): CA 61.189 61.189 59.229 1.960 RESID 348 (S): CB 63.235 63.235 63.804 -0.569 RESID 348 (S): H 8.746 8.746 8.830 -0.084 RESID 349 (R): N 122.834 122.834 121.306 1.528 RESID 349 (R): HA 4.130 4.130 4.078 0.052 RESID 349 (R): CA 58.621 58.621 58.861 -0.240 RESID 349 (R): CB 29.509 29.509 29.249 0.260 RESID 349 (R): H 8.648 8.648 8.518 0.130 RESID 350 (Y): N 116.420 116.420 116.065 0.355 RESID 350 (Y): HA 4.911 4.911 4.666 0.245 RESID 350 (Y): CA 58.799 58.799 57.585 1.214 RESID 350 (Y): CB 37.480 37.480 37.841 -0.361 RESID 350 (Y): H 8.326 8.326 8.369 -0.043 RESID 351 (E): N 120.891 120.891 120.375 0.516 RESID 351 (E): HA 4.482 4.482 3.721 0.761 RESID 351 (E): CA 59.097 59.097 56.615 2.482 RESID 351 (E): CB 29.714 29.714 29.851 -0.137 RESID 351 (E): H 7.547 7.547 7.204 0.343 RESID 352 (N): N 114.663 114.663 114.765 -0.102 RESID 352 (N): HA 4.509 4.509 4.280 0.229 RESID 352 (N): CA 54.011 54.011 54.113 -0.102 RESID 352 (N): CB 36.703 36.703 37.028 -0.325 RESID 352 (N): H 8.686 8.686 8.068 0.618 RESID 353 (F): N 115.652 115.652 114.539 1.113 RESID 353 (F): HA 4.759 4.759 4.443 0.316 RESID 353 (F): CA 59.581 59.581 59.268 0.313 RESID 353 (F): CB 41.245 41.245 39.961 1.284 RESID 353 (F): H 8.590 8.590 8.126 0.464 RESID 354 (I): N 120.591 120.591 116.044 4.547 RESID 354 (I): HA 5.093 5.093 5.095 -0.002 RESID 354 (I): CA 59.772 59.772 59.840 -0.068 RESID 354 (I): CB 40.528 40.528 41.957 -1.429 RESID 354 (I): H 8.449 8.449 7.513 0.936 RESID 355 (R): N 121.426 121.426 124.093 -2.667 RESID 355 (R): HA 4.934 4.934 4.830 0.104 RESID 355 (R): CA 54.393 54.393 53.510 0.883 RESID 355 (R): CB 33.530 33.530 33.084 0.446 RESID 355 (R): H 8.697 8.697 8.530 0.167 RESID 356 (W): N 122.075 122.075 120.408 1.667 RESID 356 (W): HA 4.915 4.915 5.129 -0.214 RESID 356 (W): CA 58.010 58.010 56.674 1.336 RESID 356 (W): CB 30.323 30.323 30.295 0.028 RESID 356 (W): H 9.202 9.202 8.600 0.602 RESID 357 (E): N 125.590 125.590 123.062 2.528 RESID 357 (E): HA 4.684 4.684 4.399 0.285 RESID 357 (E): CA 56.880 56.880 57.925 -1.045 RESID 357 (E): CB 31.399 31.399 30.798 0.601 RESID 357 (E): H 9.567 9.567 8.753 0.814 RESID 358 (D): N 116.275 116.275 117.979 -1.704 RESID 358 (D): HA 4.781 4.781 4.899 -0.118 RESID 358 (D): CA 53.490 53.490 53.816 -0.326 RESID 358 (D): CB 41.817 41.817 42.525 -0.708 RESID 358 (D): H 7.850 7.850 8.004 -0.154 RESID 359 (K): N 127.765 127.765 126.882 0.883 RESID 359 (K): HA 3.197 3.197 3.676 -0.479 RESID 359 (K): CA 60.156 60.156 58.855 1.301 RESID 359 (K): CB 32.562 32.562 32.178 0.383 RESID 359 (K): H 9.271 9.271 8.670 0.601 RESID 360 (E): N 119.670 119.670 118.395 1.275 RESID 360 (E): HA 3.934 3.934 4.097 -0.163 RESID 360 (E): CA 59.544 59.544 59.109 0.435 RESID 360 (E): CB 28.865 28.865 28.920 -0.055 RESID 360 (E): H 8.385 8.385 8.576 -0.191 RESID 361 (S): N 113.358 113.358 113.746 -0.388 RESID 361 (S): HA 4.487 4.487 4.577 -0.090 RESID 361 (S): CA 58.758 58.758 58.688 0.070 RESID 361 (S): CB 63.673 63.673 63.226 0.447 RESID 361 (S): H 7.496 7.496 8.676 -1.180 RESID 362 (K): N 115.279 115.279 116.696 -1.417 RESID 362 (K): HA 3.908 3.908 4.485 -0.577 RESID 362 (K): CA 57.643 57.643 57.569 0.074 RESID 362 (K): CB 29.578 29.578 29.202 0.376 RESID 362 (K): H 7.761 7.761 7.840 -0.079 RESID 363 (I): N 118.435 118.435 119.629 -1.194 RESID 363 (I): HA 5.377 5.377 4.827 0.550 RESID 363 (I): CA 60.421 60.421 60.653 -0.232 RESID 363 (I): CB 40.079 40.079 40.163 -0.084 RESID 363 (I): H 8.296 8.296 8.539 -0.243 RESID 364 (F): N 128.365 128.365 124.016 4.349 RESID 364 (F): HA 5.606 5.606 5.474 0.132 RESID 364 (F): CA 55.081 55.081 55.129 -0.048 RESID 364 (F): CB 43.894 43.894 42.745 1.149 RESID 364 (F): H 9.989 9.989 8.918 1.071 RESID 365 (R): N 120.939 120.939 120.752 0.187 RESID 365 (R): HA 5.501 5.501 4.773 0.728 RESID 365 (R): CA 53.618 53.618 54.500 -0.882 RESID 365 (R): CB 36.405 36.405 34.868 1.537 RESID 365 (R): H 9.458 9.458 9.253 0.205 RESID 366 (I): N 125.518 125.518 126.881 -1.363 RESID 366 (I): HA 4.236 4.236 4.253 -0.017 RESID 366 (I): CA 62.946 62.946 60.516 2.430 RESID 366 (I): CB 37.619 37.619 37.172 0.447 RESID 366 (I): H 8.683 8.683 8.275 0.408 RESID 367 (V): N 129.389 129.389 127.422 1.967 RESID 367 (V): HA 3.684 3.684 4.190 -0.506 RESID 367 (V): CA 64.127 64.127 64.296 -0.170 RESID 367 (V): CB 32.702 32.702 33.385 -0.683 RESID 367 (V): H 7.868 7.868 8.886 -1.018 RESID 368 (D): N 114.973 114.973 119.709 -4.736 RESID 368 (D): HA 5.241 5.241 5.126 0.115 RESID 368 (D): CA 50.192 50.192 50.787 -0.595 RESID 368 (D): CB 41.851 41.851 43.222 -1.371 RESID 368 (D): H 7.348 7.348 7.880 -0.532 RESID 369 (P): HA 3.837 3.837 3.881 -0.044 RESID 369 (P): CA 65.507 65.507 64.448 1.059 RESID 369 (P): CB 30.928 30.928 32.028 -1.100 RESID 370 (N): N 115.537 115.537 116.872 -1.335 RESID 370 (N): HA 4.595 4.595 4.540 0.055 RESID 370 (N): CA 56.285 56.285 55.622 0.663 RESID 370 (N): CB 37.764 37.764 38.117 -0.353 RESID 370 (N): H 8.171 8.171 8.101 0.070 RESID 371 (G): N 111.639 111.639 108.758 2.881 RESID 371 (G): CA 47.822 47.822 46.700 1.122 RESID 371 (G): H 8.658 8.658 9.076 -0.418 RESID 372 (L): N 123.095 123.095 122.539 0.556 RESID 372 (L): HA 4.055 4.055 3.891 0.164 RESID 372 (L): CA 57.877 57.877 57.595 0.282 RESID 372 (L): CB 41.994 41.994 42.039 -0.045 RESID 372 (L): H 8.917 8.917 7.402 1.515 RESID 373 (A): N 120.002 120.002 120.893 -0.891 RESID 373 (A): HA 4.487 4.487 4.123 0.364 RESID 373 (A): CA 55.373 55.373 55.010 0.363 RESID 373 (A): CB 17.968 17.968 18.311 -0.343 RESID 373 (A): H 8.064 8.064 7.634 0.430 RESID 374 (R): N 118.150 118.150 119.871 -1.721 RESID 374 (R): HA 4.130 4.130 4.090 0.040 RESID 374 (R): CA 59.360 59.360 58.796 0.564 RESID 374 (R): CB 29.867 29.867 29.825 0.042 RESID 374 (R): H 7.743 7.743 8.336 -0.593 RESID 375 (L): N 121.647 121.647 120.004 1.643 RESID 375 (L): HA 4.021 4.021 4.041 -0.020 RESID 375 (L): CA 58.483 58.483 57.962 0.521 RESID 375 (L): CB 41.331 41.331 41.627 -0.296 RESID 375 (L): H 7.913 7.913 8.134 -0.221 RESID 376 (W): N 121.408 121.408 121.358 0.050 RESID 376 (W): HA 4.385 4.385 3.977 0.408 RESID 376 (W): CA 58.924 58.924 59.838 -0.914 RESID 376 (W): CB 30.389 30.389 29.449 0.940 RESID 376 (W): H 8.578 8.578 8.323 0.255 RESID 377 (G): N 105.619 105.619 106.520 -0.901 RESID 377 (G): CA 47.861 47.861 47.209 0.652 RESID 377 (G): H 8.879 8.879 8.790 0.089 RESID 378 (N): N 119.908 119.908 119.634 0.274 RESID 378 (N): HA 4.413 4.413 4.490 -0.077 RESID 378 (N): CA 55.959 55.959 56.176 -0.217 RESID 378 (N): CB 38.184 38.184 38.628 -0.444 RESID 378 (N): H 8.207 8.207 8.025 0.181 RESID 379 (H): N 121.917 121.917 120.137 1.780 RESID 379 (H): HA 4.161 4.161 4.380 -0.219 RESID 379 (H): CA 59.228 59.228 58.750 0.478 RESID 379 (H): CB 30.211 30.211 30.095 0.116 RESID 379 (H): H 8.217 8.217 8.182 0.035 RESID 380 (K): N 115.282 115.282 116.122 -0.840 RESID 380 (K): HA 3.764 3.764 4.270 -0.506 RESID 380 (K): CA 53.883 53.883 55.495 -1.612 RESID 380 (K): CB 30.654 30.654 32.710 -2.056 RESID 380 (K): H 7.616 7.616 7.396 0.220 RESID 381 (N): N 116.851 116.851 118.051 -1.200 RESID 381 (N): HA 4.283 4.283 4.314 -0.031 RESID 381 (N): CA 54.166 54.166 54.041 0.125 RESID 381 (N): CB 37.232 37.232 37.348 -0.116 RESID 381 (N): H 7.751 7.751 7.516 0.235 RESID 382 (R): N 117.725 117.725 119.923 -2.198 RESID 382 (R): HA 4.589 4.589 4.685 -0.096 RESID 382 (R): CA 55.444 55.444 54.696 0.749 RESID 382 (R): CB 31.659 31.659 32.495 -0.836 RESID 382 (R): H 8.497 8.497 8.193 0.304 RESID 383 (T): N 114.270 114.270 117.900 -3.630 RESID 383 (T): HA 4.222 4.222 4.334 -0.112 RESID 383 (T): CA 62.295 62.295 62.615 -0.320 RESID 383 (T): CB 69.788 69.788 69.099 0.689 RESID 383 (T): H 8.290 8.290 8.488 -0.198 RESID 384 (N): N 119.081 119.081 121.299 -2.218 RESID 384 (N): HA 4.582 4.582 4.406 0.176 RESID 384 (N): CA 53.192 53.192 53.957 -0.765 RESID 384 (N): CB 37.579 37.579 38.428 -0.849 RESID 384 (N): H 8.516 8.516 8.875 -0.359 RESID 385 (M): N 119.786 119.786 119.993 -0.207 RESID 385 (M): HA 4.595 4.595 4.774 -0.179 RESID 385 (M): CA 55.083 55.083 53.986 1.097 RESID 385 (M): CB 30.817 30.817 33.084 -2.267 RESID 385 (M): H 8.131 8.131 8.267 -0.136 RESID 386 (T): N 113.835 113.835 120.197 -6.362 RESID 386 (T): HA 4.751 4.751 4.588 0.163 RESID 386 (T): CA 58.998 58.998 59.644 -0.646 RESID 386 (T): CB 72.307 72.307 71.603 0.704 RESID 386 (T): H 7.140 7.140 8.237 -1.097 RESID 387 (Y): N 123.576 123.576 125.942 -2.366 RESID 387 (Y): HA 4.127 4.127 4.279 -0.152 RESID 387 (Y): CA 62.608 62.608 61.335 1.273 RESID 387 (Y): CB 37.133 37.133 38.625 -1.492 RESID 387 (Y): H 9.762 9.762 9.046 0.716 RESID 388 (E): N 121.159 121.159 118.562 2.597 RESID 388 (E): HA 3.828 3.828 4.003 -0.175 RESID 388 (E): CA 60.433 60.433 59.052 1.381 RESID 388 (E): CB 28.845 28.845 29.362 -0.517 RESID 388 (E): H 8.902 8.902 7.845 1.057 RESID 389 (K): N 119.238 119.238 119.180 0.058 RESID 389 (K): HA 3.973 3.973 4.018 -0.045 RESID 389 (K): CA 59.921 59.921 58.846 1.075 RESID 389 (K): CB 33.160 33.160 32.344 0.816 RESID 389 (K): H 7.638 7.638 7.572 0.066 RESID 390 (M): N 122.352 122.352 119.865 2.487 RESID 390 (M): HA 3.931 3.931 3.902 0.029 RESID 390 (M): CA 59.490 59.490 58.701 0.789 RESID 390 (M): CB 33.173 33.173 32.204 0.969 RESID 390 (M): H 8.251 8.251 7.476 0.775 RESID 391 (S): N 114.418 114.418 114.535 -0.117 RESID 391 (S): HA 3.774 3.774 3.945 -0.171 RESID 391 (S): CA 61.565 61.565 61.894 -0.329 RESID 391 (S): CB 62.221 62.221 62.380 -0.159 RESID 391 (S): H 8.835 8.835 8.012 0.823 RESID 392 (R): N 122.156 122.156 120.414 1.742 RESID 392 (R): HA 3.949 3.949 4.088 -0.139 RESID 392 (R): CA 59.501 59.501 58.737 0.764 RESID 392 (R): CB 29.881 29.881 29.523 0.358 RESID 392 (R): H 7.438 7.438 7.463 -0.025 RESID 393 (A): N 122.416 122.416 122.029 0.387 RESID 393 (A): HA 4.130 4.130 4.000 0.130 RESID 393 (A): CA 54.549 54.549 54.417 0.132 RESID 393 (A): CB 18.281 18.281 17.981 0.300 RESID 393 (A): H 7.302 7.302 7.284 0.018 RESID 394 (L): N 117.697 117.697 118.351 -0.654 RESID 394 (L): HA 3.818 3.818 3.716 0.102 RESID 394 (L): CA 57.674 57.674 57.075 0.599 RESID 394 (L): CB 41.374 41.374 41.274 0.100 RESID 394 (L): H 7.752 7.752 7.933 -0.181 RESID 395 (R): N 116.406 116.406 118.102 -1.696 RESID 395 (R): CA 58.894 58.894 58.958 -0.064 RESID 395 (R): CB 29.807 29.807 29.220 0.587 RESID 395 (R): H 7.586 7.586 7.932 -0.346 RESID 396 (H): N 119.567 119.567 117.254 2.313 RESID 396 (H): HA 4.375 4.375 4.189 0.186 RESID 396 (H): CA 59.395 59.395 59.508 -0.113 RESID 396 (H): CB 30.272 30.272 29.701 0.571 RESID 396 (H): H 7.416 7.416 7.557 -0.141 RESID 397 (Y): N 115.372 115.372 117.506 -2.134 RESID 397 (Y): HA 4.389 4.389 4.352 0.037 RESID 397 (Y): CA 59.093 59.093 58.949 0.144 RESID 397 (Y): CB 36.982 36.982 37.401 -0.420 RESID 397 (Y): H 7.474 7.474 7.455 0.019 RESID 398 (Y): N 122.029 122.029 120.404 1.625 RESID 398 (Y): HA 5.376 5.376 4.921 0.455 RESID 398 (Y): CA 57.979 57.979 59.068 -1.089 RESID 398 (Y): CB 36.767 36.767 37.916 -1.149 RESID 398 (Y): H 8.135 8.135 7.467 0.668 RESID 399 (K): N 121.044 121.044 118.080 2.964 RESID 399 (K): HA 4.145 4.145 4.061 0.084 RESID 399 (K): CA 58.758 58.758 58.849 -0.091 RESID 399 (K): CB 31.923 31.923 32.408 -0.485 RESID 399 (K): H 7.834 7.834 7.965 -0.131 RESID 400 (L): N 116.263 116.263 117.988 -1.725 RESID 400 (L): HA 4.297 4.297 4.247 0.050 RESID 400 (L): CA 54.576 54.576 54.163 0.413 RESID 400 (L): CB 42.891 42.891 41.958 0.933 RESID 400 (L): H 7.170 7.170 7.525 -0.355 RESID 401 (N): N 115.087 115.087 115.372 -0.285 RESID 401 (N): HA 4.338 4.338 4.385 -0.047 RESID 401 (N): CA 54.585 54.585 54.264 0.321 RESID 401 (N): CB 37.123 37.123 36.620 0.503 RESID 401 (N): H 8.030 8.030 7.618 0.412 RESID 402 (I): N 114.032 114.032 116.789 -2.757 RESID 402 (I): HA 4.014 4.014 4.191 -0.177 RESID 402 (I): CA 63.796 63.796 63.234 0.562 RESID 402 (I): CB 40.174 40.174 39.698 0.476 RESID 402 (I): H 7.952 7.952 8.533 -0.581 RESID 403 (I): N 116.659 116.659 118.748 -2.089 RESID 403 (I): HA 5.098 5.098 4.834 0.264 RESID 403 (I): CA 59.065 59.065 58.641 0.424 RESID 403 (I): CB 43.348 43.348 39.739 3.609 RESID 403 (I): H 7.045 7.045 7.931 -0.886 RESID 404 (R): N 123.081 123.081 125.346 -2.265 RESID 404 (R): HA 4.743 4.743 5.022 -0.279 RESID 404 (R): CA 54.266 54.266 54.323 -0.057 RESID 404 (R): CB 34.517 34.517 33.371 1.146 RESID 404 (R): H 8.921 8.921 9.446 -0.525 RESID 405 (K): N 125.572 125.572 122.657 2.915 RESID 405 (K): HA 4.104 4.104 4.465 -0.361 RESID 405 (K): CA 56.495 56.495 54.819 1.676 RESID 405 (K): CB 32.578 32.578 34.057 -1.479 RESID 405 (K): H 8.429 8.429 8.463 -0.034 RESID 406 (E): N 128.191 128.191 122.896 5.295 RESID 406 (E): HA 4.470 4.470 4.675 -0.205 RESID 406 (E): CA 53.728 53.728 53.217 0.511 RESID 406 (E): CB 29.630 29.630 28.732 0.898 RESID 406 (E): H 8.036 8.036 8.490 -0.454 RESID 407 (P): HA 4.307 4.307 4.103 0.204 RESID 407 (P): CA 63.372 63.372 64.196 -0.824 RESID 407 (P): CB 31.977 31.977 31.716 0.261 RESID 408 (G): N 109.685 109.685 111.555 -1.870 RESID 408 (G): CA 45.324 45.324 44.840 0.484 RESID 408 (G): H 8.586 8.586 8.489 0.097 RESID 409 (Q): N 116.861 116.861 121.286 -4.425 RESID 409 (Q): HA 4.499 4.499 4.487 0.012 RESID 409 (Q): CA 54.489 54.489 54.478 0.011 RESID 409 (Q): CB 30.954 30.954 28.791 2.163 RESID 409 (Q): H 7.664 7.664 7.703 -0.039 RESID 410 (R): N 120.355 120.355 126.013 -5.658 RESID 410 (R): HA 4.287 4.287 4.063 0.224 RESID 410 (R): CA 56.796 56.796 58.989 -2.193 RESID 410 (R): CB 31.325 31.325 30.573 0.752 RESID 410 (R): H 8.292 8.292 8.620 -0.328 RESID 411 (L): N 119.399 119.399 118.428 0.971 RESID 411 (L): HA 4.088 4.088 4.391 -0.303 RESID 411 (L): CA 54.972 54.972 54.087 0.885 RESID 411 (L): CB 40.084 40.084 42.295 -2.211 RESID 411 (L): H 8.514 8.514 8.015 0.499 RESID 412 (L): N 119.273 119.273 119.908 -0.635 RESID 412 (L): HA 5.076 5.076 4.398 0.678 RESID 412 (L): CA 53.092 53.092 53.923 -0.832 RESID 412 (L): CB 45.371 45.371 42.815 2.556 RESID 412 (L): H 6.801 6.801 7.184 -0.383 RESID 413 (F): N 122.124 122.124 123.673 -1.549 RESID 413 (F): HA 4.875 4.875 4.751 0.124 RESID 413 (F): CA 55.828 55.828 56.268 -0.440 RESID 413 (F): CB 44.513 44.513 42.977 1.536 RESID 413 (F): H 8.680 8.680 8.286 0.394 RESID 414 (R): N 119.572 119.572 119.637 -0.065 RESID 414 (R): HA 5.595 5.595 5.021 0.574 RESID 414 (R): CA 54.215 54.215 54.609 -0.394 RESID 414 (R): CB 35.850 35.850 35.090 0.760 RESID 414 (R): H 9.129 9.129 9.038 0.091 RESID 415 (F): N 124.506 124.506 124.068 0.438 RESID 415 (F): HA 5.079 5.079 4.786 0.293 RESID 415 (F): CA 59.283 59.283 59.714 -0.431 RESID 415 (F): CB 40.630 40.630 39.962 0.668 RESID 415 (F): H 9.047 9.047 9.024 0.023 RESID 416 (M): N 121.289 121.289 122.982 -1.693 RESID 416 (M): HA 4.641 4.641 4.591 0.050 RESID 416 (M): CA 54.830 54.830 56.043 -1.213 RESID 416 (M): CB 31.469 31.469 34.250 -2.781 RESID 416 (M): H 8.659 8.659 8.939 -0.280 RESID 417 (K): N 117.682 117.682 119.947 -2.265 RESID 417 (K): HA 4.847 4.847 4.473 0.374 RESID 417 (K): CA 54.609 54.609 55.788 -1.179 RESID 417 (K): CB 37.575 37.575 32.950 4.625 RESID 417 (K): H 7.665 7.665 7.696 -0.031 RESID 418 (T): N 112.821 112.821 116.865 -4.044 RESID 418 (T): HA 4.396 4.396 4.846 -0.450 RESID 418 (T): CA 59.533 59.533 57.617 1.916 RESID 418 (T): CB 68.060 68.060 70.632 -2.572 RESID 418 (T): H 8.691 8.691 8.311 0.380 RESID 419 (P): HA 3.844 3.844 4.311 -0.467 RESID 419 (P): CA 65.323 65.323 64.426 0.897 RESID 419 (P): CB 31.576 31.576 31.811 -0.235 RESID 420 (D): N 115.069 115.069 119.412 -4.343 RESID 420 (D): HA 4.322 4.322 4.281 0.041 RESID 420 (D): CA 56.168 56.168 57.792 -1.624 RESID 420 (D): CB 40.514 40.514 40.390 0.124 RESID 420 (D): H 8.009 8.009 7.752 0.257 RESID 421 (E): N 119.985 119.985 117.999 1.986 RESID 421 (E): HA 4.026 4.026 4.166 -0.140 RESID 421 (E): CA 58.203 58.203 58.501 -0.298 RESID 421 (E): CB 30.432 30.432 29.529 0.903 RESID 421 (E): H 7.734 7.734 7.603 0.131 RESID 422 (I): N 120.395 120.395 120.120 0.275 RESID 422 (I): HA 3.718 3.718 3.777 -0.059 RESID 422 (I): CA 63.492 63.492 64.034 -0.542 RESID 422 (I): CB 38.128 38.128 37.408 0.719 RESID 422 (I): H 7.935 7.935 7.072 0.863 RESID 423 (M): N 119.942 119.942 119.989 -0.047 RESID 423 (M): HA 4.414 4.414 4.107 0.307 RESID 423 (M): CA 56.549 56.549 59.066 -2.517 RESID 423 (M): CB 32.529 32.529 32.669 -0.140 RESID 423 (M): H 8.275 8.275 7.782 0.493 RESID 424 (S): N 114.612 114.612 111.744 2.868 RESID 424 (S): HA 4.451 4.451 4.465 -0.014 RESID 424 (S): CA 58.975 58.975 58.085 0.890 RESID 424 (S): CB 64.057 64.057 64.179 -0.122 RESID 424 (S): H 7.924 7.924 7.741 0.183 RESID 425 (G): N 110.795 110.795 111.472 -0.677 RESID 425 (G): CA 45.853 45.853 45.025 0.828 RESID 425 (G): H 8.107 8.107 7.655 0.452 N HA C CA CB H RESID 328 (M): -5.974 -0.080 ----- 0.321 -0.146 -0.130 RESID 329 (G): -4.216 ----- ----- 0.104 ----- -0.462 RESID 330 (R): 0.997 -0.280 ----- 1.843 -1.262 0.275 RESID 331 (I): 0.618 -0.041 ----- 1.301 2.397 -0.314 RESID 332 (A): -5.517 0.127 ----- 0.237 -0.398 -0.143 RESID 333 (D): 2.837 0.311 ----- 0.393 1.112 -0.608 RESID 334 (S): 1.742 -0.260 ----- 1.875 -0.793 -0.010 RESID 336 (L): ----- 0.376 ----- -1.015 0.674 ----- RESID 337 (L): ----- 0.093 ----- 0.638 -1.329 ----- RESID 338 (W): ----- ----- ----- ----- 0.494 ----- RESID 339 (D): ----- 0.123 ----- -0.046 1.265 ----- RESID 340 (Y): -0.001 -0.154 ----- 0.234 0.623 0.196 RESID 341 (V): -3.158 -0.489 ----- 0.375 -0.018 0.092 RESID 342 (Y): -1.724 -0.401 ----- 0.811 -0.445 0.149 RESID 343 (Q): 0.637 -0.054 ----- 0.346 -0.622 -0.095 RESID 344 (L): 2.267 -0.386 ----- 0.572 -0.049 0.219 RESID 345 (L): -2.536 -0.564 ----- -0.941 0.139 -0.849 RESID 346 (S): -2.154 0.284 ----- -2.620 0.500 -0.454 RESID 347 (D): 3.049 0.139 ----- -1.647 1.814 -0.230 RESID 348 (S): 2.100 -0.112 ----- 1.960 -0.569 -0.084 RESID 349 (R): 1.528 0.052 ----- -0.240 0.260 0.130 RESID 350 (Y): 0.355 0.245 ----- 1.214 -0.361 -0.043 RESID 351 (E): 0.516 0.761 ----- 2.482 -0.137 0.343 RESID 352 (N): -0.102 0.229 ----- -0.102 -0.325 0.618 RESID 353 (F): 1.113 0.316 ----- 0.313 1.284 0.464 RESID 354 (I): 4.547 -0.002 ----- -0.068 -1.429 0.936 RESID 355 (R): -2.667 0.104 ----- 0.883 0.446 0.167 RESID 356 (W): 1.667 -0.214 ----- 1.336 0.028 0.602 RESID 357 (E): 2.528 0.285 ----- -1.045 0.601 0.814 RESID 358 (D): -1.704 -0.118 ----- -0.326 -0.708 -0.154 RESID 359 (K): 0.883 -0.479 ----- 1.301 0.383 0.601 RESID 360 (E): 1.275 -0.163 ----- 0.435 -0.055 -0.191 RESID 361 (S): -0.388 -0.090 ----- 0.070 0.447 -1.180 RESID 362 (K): -1.417 -0.577 ----- 0.074 0.376 -0.079 RESID 363 (I): -1.194 0.550 ----- -0.232 -0.084 -0.243 RESID 364 (F): 4.349 0.132 ----- -0.048 1.149 1.071 RESID 365 (R): 0.187 0.728 ----- -0.882 1.537 0.205 RESID 366 (I): -1.363 -0.017 ----- 2.430 0.447 0.408 RESID 367 (V): 1.967 -0.506 ----- -0.170 -0.683 -1.018 RESID 368 (D): -4.736 0.115 ----- -0.595 -1.371 -0.532 RESID 369 (P): ----- -0.044 ----- 1.059 -1.100 ----- RESID 370 (N): -1.335 0.055 ----- 0.663 -0.353 0.070 RESID 371 (G): 2.881 ----- ----- 1.122 ----- -0.418 RESID 372 (L): 0.556 0.164 ----- 0.282 -0.045 1.515 RESID 373 (A): -0.891 0.364 ----- 0.363 -0.343 0.430 RESID 374 (R): -1.721 0.040 ----- 0.564 0.042 -0.593 RESID 375 (L): 1.643 -0.020 ----- 0.521 -0.296 -0.221 RESID 376 (W): 0.050 0.408 ----- -0.914 0.940 0.255 RESID 377 (G): -0.901 ----- ----- 0.652 ----- 0.089 RESID 378 (N): 0.274 -0.077 ----- -0.217 -0.444 0.181 RESID 379 (H): 1.780 -0.219 ----- 0.478 0.116 0.035 RESID 380 (K): -0.840 -0.506 ----- -1.612 -2.056 0.220 RESID 381 (N): -1.200 -0.031 ----- 0.125 -0.116 0.235 RESID 382 (R): -2.198 -0.096 ----- 0.749 -0.836 0.304 RESID 383 (T): -3.630 -0.112 ----- -0.320 0.689 -0.198 RESID 384 (N): -2.218 0.176 ----- -0.765 -0.849 -0.359 RESID 385 (M): -0.207 -0.179 ----- 1.097 -2.267 -0.136 RESID 386 (T): -6.362 0.163 ----- -0.646 0.704 -1.097 RESID 387 (Y): -2.366 -0.152 ----- 1.273 -1.492 0.716 RESID 388 (E): 2.597 -0.175 ----- 1.381 -0.517 1.057 RESID 389 (K): 0.058 -0.045 ----- 1.075 0.816 0.066 RESID 390 (M): 2.487 0.029 ----- 0.789 0.969 0.775 RESID 391 (S): -0.117 -0.171 ----- -0.329 -0.159 0.823 RESID 392 (R): 1.742 -0.139 ----- 0.764 0.358 -0.025 RESID 393 (A): 0.387 0.130 ----- 0.132 0.300 0.018 RESID 394 (L): -0.654 0.102 ----- 0.599 0.100 -0.181 RESID 395 (R): -1.696 ----- ----- -0.064 0.587 -0.346 RESID 396 (H): 2.313 0.186 ----- -0.113 0.571 -0.141 RESID 397 (Y): -2.134 0.037 ----- 0.144 -0.420 0.019 RESID 398 (Y): 1.625 0.455 ----- -1.089 -1.149 0.668 RESID 399 (K): 2.964 0.084 ----- -0.091 -0.485 -0.131 RESID 400 (L): -1.725 0.050 ----- 0.413 0.933 -0.355 RESID 401 (N): -0.285 -0.047 ----- 0.321 0.503 0.412 RESID 402 (I): -2.757 -0.177 ----- 0.562 0.476 -0.581 RESID 403 (I): -2.089 0.264 ----- 0.424 3.609 -0.886 RESID 404 (R): -2.265 -0.279 ----- -0.057 1.146 -0.525 RESID 405 (K): 2.915 -0.361 ----- 1.676 -1.479 -0.034 RESID 406 (E): 5.295 -0.205 ----- 0.511 0.898 -0.454 RESID 407 (P): ----- 0.204 ----- -0.824 0.261 ----- RESID 408 (G): -1.870 ----- ----- 0.484 ----- 0.097 RESID 409 (Q): -4.425 0.012 ----- 0.011 2.163 -0.039 RESID 410 (R): -5.658 0.224 ----- -2.193 0.752 -0.328 RESID 411 (L): 0.971 -0.303 ----- 0.885 -2.211 0.499 RESID 412 (L): -0.635 0.678 ----- -0.832 2.556 -0.383 RESID 413 (F): -1.549 0.124 ----- -0.440 1.536 0.394 RESID 414 (R): -0.065 0.574 ----- -0.394 0.760 0.091 RESID 415 (F): 0.438 0.293 ----- -0.431 0.668 0.023 RESID 416 (M): -1.693 0.050 ----- -1.213 -2.781 -0.280 RESID 417 (K): -2.265 0.374 ----- -1.179 4.625 -0.031 RESID 418 (T): -4.044 -0.450 ----- 1.916 -2.572 0.380 RESID 419 (P): ----- -0.467 ----- 0.897 -0.235 ----- RESID 420 (D): -4.343 0.041 ----- -1.624 0.124 0.257 RESID 421 (E): 1.986 -0.140 ----- -0.298 0.903 0.131 RESID 422 (I): 0.275 -0.059 ----- -0.542 0.719 0.863 RESID 423 (M): -0.047 0.307 ----- -2.517 -0.140 0.493 RESID 424 (S): 2.868 -0.014 ----- 0.890 -0.122 0.183 RESID 425 (G): -0.677 ----- ----- 0.828 ----- 0.452 DATA CS_STAT_INFO N RMS: 2.452 ppm Count: 90 Average Difference: 0.361 +/- 2.439 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 101 Average Difference: -0.032 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 97 Average Difference: -0.168 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 1.174 ppm Count: 93 Average Difference: -0.135 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 90 Average Difference: -0.050 +/- 0.489 ppm