For BMRB entry 25499: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.350 0.420 RESID 356 (S): CA 58.321 58.321 58.979 -0.658 RESID 356 (S): CB 64.174 64.174 63.669 0.505 RESID 357 (V): N 121.456 121.456 119.928 1.528 RESID 357 (V): HA 4.324 4.324 4.144 0.180 RESID 357 (V): CA 62.889 62.889 62.328 0.562 RESID 357 (V): CB 32.930 32.930 32.829 0.101 RESID 357 (V): H 8.587 8.587 7.485 1.102 RESID 358 (N): N 121.843 121.843 124.641 -2.798 RESID 358 (N): HA 4.936 4.936 5.010 -0.074 RESID 358 (N): CA 53.511 53.511 52.427 1.084 RESID 358 (N): CB 38.739 38.739 41.439 -2.700 RESID 358 (N): H 8.707 8.707 8.225 0.482 RESID 359 (E): N 122.284 122.284 121.031 1.253 RESID 359 (E): HA 4.379 4.379 4.017 0.362 RESID 359 (E): CA 58.808 58.808 59.050 -0.242 RESID 359 (E): CB 30.002 30.002 29.703 0.300 RESID 359 (E): H 8.757 8.757 8.804 -0.047 RESID 360 (E): N 119.821 119.821 120.592 -0.771 RESID 360 (E): HA 4.317 4.317 4.060 0.257 RESID 360 (E): CA 59.132 59.132 59.271 -0.139 RESID 360 (E): CB 29.336 29.336 29.250 0.087 RESID 360 (E): H 8.696 8.696 8.813 -0.117 RESID 361 (A): N 123.471 123.471 120.158 3.313 RESID 361 (A): HA 4.410 4.410 4.014 0.396 RESID 361 (A): CA 54.949 54.949 54.799 0.150 RESID 361 (A): CB 18.709 18.709 18.362 0.347 RESID 361 (A): H 8.283 8.283 7.748 0.535 RESID 362 (R): N 119.019 119.019 116.630 2.389 RESID 362 (R): HA 4.376 4.376 4.150 0.226 RESID 362 (R): CA 58.806 58.806 57.921 0.885 RESID 362 (R): CB 30.231 30.231 30.013 0.218 RESID 362 (R): H 8.237 8.237 7.420 0.817 RESID 363 (K): N 118.549 118.549 119.950 -1.401 RESID 363 (K): HA 4.317 4.317 4.107 0.210 RESID 363 (K): CA 58.595 58.595 59.145 -0.550 RESID 363 (K): CB 32.524 32.524 31.959 0.565 RESID 363 (K): H 8.429 8.429 8.409 0.020 RESID 364 (F): N 119.023 119.023 118.152 0.871 RESID 364 (F): HA 4.598 4.598 4.318 0.280 RESID 364 (F): CA 61.240 61.240 59.607 1.633 RESID 364 (F): CB 40.211 40.211 39.315 0.896 RESID 364 (F): H 8.247 8.247 8.131 0.116 RESID 365 (T): N 102.103 102.103 108.736 -6.633 RESID 365 (T): HA 4.370 4.370 4.320 0.050 RESID 365 (T): CA 61.774 61.774 61.916 -0.142 RESID 365 (T): CB 70.321 70.321 70.457 -0.136 RESID 365 (T): H 7.761 7.761 7.958 -0.197 RESID 366 (E): N 124.823 124.823 122.962 1.861 RESID 366 (E): HA 4.474 4.474 4.397 0.077 RESID 366 (E): CA 57.183 57.183 56.482 0.701 RESID 366 (E): CB 30.673 30.673 31.109 -0.436 RESID 366 (E): H 7.940 7.940 8.074 -0.134 RESID 367 (N): N 118.676 118.676 120.098 -1.422 RESID 367 (N): HA 4.611 4.611 4.381 0.230 RESID 367 (N): CA 54.081 54.081 54.434 -0.353 RESID 367 (N): CB 37.313 37.313 38.535 -1.222 RESID 367 (N): H 9.339 9.339 8.870 0.469 RESID 368 (V): N 115.643 115.643 117.794 -2.151 RESID 368 (V): HA 5.119 5.119 4.467 0.652 RESID 368 (V): CA 60.907 60.907 62.124 -1.217 RESID 368 (V): CB 33.792 33.792 32.591 1.201 RESID 368 (V): H 7.280 7.280 7.319 -0.039 RESID 369 (V): N 121.508 121.508 120.729 0.779 RESID 369 (V): HA 4.349 4.349 3.939 0.410 RESID 369 (V): CA 59.471 59.471 59.382 0.089 RESID 369 (V): CB 35.682 35.682 35.225 0.457 RESID 369 (V): H 8.851 8.851 8.377 0.474 RESID 370 (G): N 105.193 105.193 109.644 -4.451 RESID 370 (G): CA 43.535 43.535 44.079 -0.544 RESID 370 (G): H 7.294 7.294 7.776 -0.482 RESID 371 (G): N 104.801 104.801 110.609 -5.808 RESID 371 (G): CA 47.011 47.011 44.846 2.165 RESID 371 (G): H 8.546 8.546 7.995 0.551 RESID 372 (G): N 106.869 106.869 108.508 -1.639 RESID 372 (G): CA 44.434 44.434 44.057 0.377 RESID 372 (G): H 9.196 9.196 8.067 1.129 RESID 373 (E): N 117.923 117.923 119.086 -1.163 RESID 373 (E): HA 4.499 4.499 4.093 0.406 RESID 373 (E): CA 55.544 55.544 56.460 -0.916 RESID 373 (E): CB 31.018 31.018 30.465 0.553 RESID 373 (E): H 8.384 8.384 8.463 -0.079 RESID 374 (R): N 120.877 120.877 120.534 0.343 RESID 374 (R): HA 1.388 1.388 2.940 -1.552 RESID 374 (R): CA 57.419 57.419 56.105 1.314 RESID 374 (R): CB 30.109 30.109 29.260 0.849 RESID 374 (R): H 8.280 8.280 8.442 -0.162 RESID 375 (N): N 122.499 122.499 120.620 1.879 RESID 375 (N): HA 4.773 4.773 4.905 -0.132 RESID 375 (N): CA 53.010 53.010 51.274 1.736 RESID 375 (N): CB 39.421 39.421 41.724 -2.303 RESID 375 (N): H 7.401 7.401 7.584 -0.183 RESID 376 (R): N 115.074 115.074 118.485 -3.411 RESID 376 (R): HA 4.468 4.468 4.238 0.230 RESID 376 (R): CA 58.536 58.536 57.911 0.625 RESID 376 (R): CB 29.990 29.990 30.181 -0.191 RESID 376 (R): H 8.345 8.345 8.629 -0.284 RESID 377 (L): N 121.453 121.453 121.022 0.431 RESID 377 (L): HA 5.292 5.292 4.809 0.483 RESID 377 (L): CA 54.172 54.172 54.944 -0.772 RESID 377 (L): CB 44.954 44.954 43.533 1.421 RESID 377 (L): H 7.998 7.998 7.581 0.417 RESID 378 (I): N 125.635 125.635 127.460 -1.825 RESID 378 (I): HA 5.020 5.020 4.765 0.255 RESID 378 (I): CA 57.333 57.333 58.673 -1.340 RESID 378 (I): CB 39.954 39.954 39.919 0.035 RESID 378 (I): H 9.929 9.929 9.145 0.784 RESID 379 (Y): N 127.743 127.743 129.800 -2.057 RESID 379 (Y): HA 4.888 4.888 4.950 -0.062 RESID 379 (Y): CA 57.413 57.413 56.893 0.520 RESID 379 (Y): CB 41.857 41.857 40.391 1.466 RESID 379 (Y): H 9.537 9.537 9.287 0.250 RESID 380 (C): N 127.976 127.976 128.552 -0.576 RESID 380 (C): HA 5.714 5.714 5.550 0.164 RESID 380 (C): CA 55.928 55.928 55.627 0.301 RESID 380 (C): CB 29.477 29.477 30.345 -0.868 RESID 380 (C): H 8.654 8.654 8.662 -0.008 RESID 381 (S): N 121.855 121.855 121.000 0.855 RESID 381 (S): HA 5.571 5.571 5.365 0.206 RESID 381 (S): CA 56.598 56.598 56.718 -0.120 RESID 381 (S): CB 66.425 66.425 66.230 0.195 RESID 381 (S): H 9.601 9.601 9.050 0.551 RESID 382 (N): N 115.900 115.900 117.130 -1.230 RESID 382 (N): HA 4.615 4.615 4.467 0.148 RESID 382 (N): CA 54.087 54.087 54.172 -0.085 RESID 382 (N): CB 38.633 38.633 37.933 0.700 RESID 382 (N): H 8.339 8.339 8.681 -0.342 RESID 383 (L): N 115.831 115.831 120.111 -4.280 RESID 383 (L): HA 4.459 4.459 4.484 -0.025 RESID 383 (L): CA 54.323 54.323 54.654 -0.331 RESID 383 (L): CB 41.547 41.547 41.702 -0.155 RESID 383 (L): H 9.077 9.077 7.634 1.443 RESID 384 (P): HA 4.724 4.724 4.540 0.184 RESID 384 (P): CA 63.157 63.157 62.531 0.626 RESID 384 (P): CB 31.730 31.730 32.392 -0.662 RESID 385 (F): N 126.487 126.487 121.280 5.207 RESID 385 (F): HA 4.720 4.720 4.305 0.415 RESID 385 (F): CA 59.433 59.433 59.451 -0.018 RESID 385 (F): CB 37.446 37.446 39.015 -1.569 RESID 385 (F): H 9.537 9.537 8.905 0.632 RESID 386 (S): N 111.529 111.529 113.651 -2.122 RESID 386 (S): HA 4.583 4.583 4.487 0.096 RESID 386 (S): CA 58.530 58.530 58.419 0.111 RESID 386 (S): CB 63.170 63.170 63.065 0.105 RESID 386 (S): H 8.155 8.155 7.966 0.189 RESID 387 (T): N 120.174 120.174 118.374 1.800 RESID 387 (T): HA 4.219 4.219 4.274 -0.055 RESID 387 (T): CA 65.865 65.865 64.327 1.538 RESID 387 (T): CB 69.511 69.511 69.703 -0.192 RESID 387 (T): H 7.749 7.749 7.436 0.313 RESID 388 (A): N 131.537 131.537 125.980 5.557 RESID 388 (A): HA 5.097 5.097 4.727 0.370 RESID 388 (A): CA 50.214 50.214 50.633 -0.419 RESID 388 (A): CB 21.623 21.623 21.644 -0.021 RESID 388 (A): H 9.811 9.811 8.365 1.446 RESID 389 (K): N 123.180 123.180 122.276 0.904 RESID 389 (K): HA 4.046 4.046 4.003 0.043 RESID 389 (K): CA 61.414 61.414 59.834 1.580 RESID 389 (K): CB 32.481 32.481 32.435 0.045 RESID 389 (K): H 9.292 9.292 9.026 0.266 RESID 390 (S): N 111.090 111.090 113.894 -2.804 RESID 390 (S): HA 4.451 4.451 4.241 0.210 RESID 390 (S): CA 61.697 61.697 61.256 0.441 RESID 390 (S): CB 61.736 61.736 62.832 -1.096 RESID 390 (S): H 8.803 8.803 8.525 0.278 RESID 391 (D): N 120.920 120.920 123.289 -2.369 RESID 391 (D): HA 4.720 4.720 4.579 0.141 RESID 391 (D): CA 57.324 57.324 57.139 0.185 RESID 391 (D): CB 41.457 41.457 41.090 0.367 RESID 391 (D): H 7.309 7.309 7.736 -0.427 RESID 392 (L): N 118.028 118.028 122.104 -4.076 RESID 392 (L): HA 4.229 4.229 4.112 0.117 RESID 392 (L): CA 57.555 57.555 58.385 -0.830 RESID 392 (L): CB 42.327 42.327 42.186 0.141 RESID 392 (L): H 8.117 8.117 8.401 -0.284 RESID 393 (Y): N 118.029 118.029 118.796 -0.767 RESID 393 (Y): HA 3.983 3.983 3.993 -0.010 RESID 393 (Y): CA 64.047 64.047 62.514 1.532 RESID 393 (Y): CB 38.014 38.014 38.165 -0.151 RESID 393 (Y): H 7.979 7.979 8.588 -0.609 RESID 394 (D): N 117.161 117.161 118.856 -1.695 RESID 394 (D): HA 4.564 4.564 4.429 0.135 RESID 394 (D): CA 57.607 57.607 57.027 0.580 RESID 394 (D): CB 40.619 40.619 40.508 0.111 RESID 394 (D): H 8.104 8.104 7.823 0.281 RESID 395 (L): N 117.683 117.683 120.993 -3.310 RESID 395 (L): HA 4.363 4.363 3.984 0.379 RESID 395 (L): CA 57.470 57.470 57.714 -0.244 RESID 395 (L): CB 42.586 42.586 41.990 0.596 RESID 395 (L): H 7.967 7.967 7.763 0.204 RESID 396 (F): N 116.010 116.010 115.974 0.036 RESID 396 (F): HA 4.223 4.223 4.502 -0.279 RESID 396 (F): CA 63.243 63.243 59.739 3.504 RESID 396 (F): CB 37.506 37.506 38.826 -1.320 RESID 396 (F): H 8.825 8.825 8.074 0.751 RESID 397 (E): N 120.436 120.436 119.141 1.295 RESID 397 (E): HA 5.502 5.502 4.165 1.337 RESID 397 (E): CA 58.463 58.463 59.257 -0.794 RESID 397 (E): CB 28.981 28.981 29.061 -0.080 RESID 397 (E): H 9.212 9.212 8.105 1.107 RESID 398 (T): N 109.592 109.592 113.349 -3.757 RESID 398 (T): HA 4.338 4.338 4.203 0.135 RESID 398 (T): CA 64.804 64.804 64.390 0.414 RESID 398 (T): CB 69.590 69.590 68.681 0.908 RESID 398 (T): H 7.480 7.480 7.681 -0.201 RESID 399 (I): N 119.695 119.695 119.651 0.044 RESID 399 (I): HA 4.134 4.134 3.760 0.374 RESID 399 (I): CA 60.923 60.923 63.790 -2.867 RESID 399 (I): CB 37.587 37.587 38.286 -0.699 RESID 399 (I): H 7.296 7.296 7.738 -0.442 RESID 400 (G): N 104.024 104.024 105.640 -1.616 RESID 400 (G): CA 44.798 44.798 45.181 -0.383 RESID 400 (G): H 7.314 7.314 7.583 -0.269 RESID 401 (K): N 117.442 117.442 121.369 -3.927 RESID 401 (K): HA 4.494 4.494 4.675 -0.181 RESID 401 (K): CA 58.091 58.091 56.733 1.358 RESID 401 (K): CB 33.144 33.144 34.157 -1.013 RESID 401 (K): H 8.481 8.481 8.318 0.163 RESID 402 (V): N 129.759 129.759 126.109 3.650 RESID 402 (V): HA 4.204 4.204 4.607 -0.403 RESID 402 (V): CA 61.597 61.597 60.745 0.852 RESID 402 (V): CB 34.120 34.120 32.940 1.181 RESID 402 (V): H 9.525 9.525 9.679 -0.154 RESID 403 (N): N 125.421 125.421 123.912 1.509 RESID 403 (N): HA 4.950 4.950 4.911 0.039 RESID 403 (N): CA 54.198 54.198 53.812 0.386 RESID 403 (N): CB 39.398 39.398 40.750 -1.352 RESID 403 (N): H 9.127 9.127 8.876 0.251 RESID 404 (N): N 114.950 114.950 119.595 -4.645 RESID 404 (N): HA 4.935 4.935 4.852 0.083 RESID 404 (N): CA 52.914 52.914 53.031 -0.117 RESID 404 (N): CB 42.671 42.671 39.520 3.151 RESID 404 (N): H 7.571 7.571 7.384 0.187 RESID 405 (A): N 125.156 125.156 126.990 -1.834 RESID 405 (A): HA 5.218 5.218 5.305 -0.087 RESID 405 (A): CA 51.957 51.957 50.685 1.272 RESID 405 (A): CB 21.305 21.305 21.909 -0.604 RESID 405 (A): H 8.214 8.214 7.771 0.443 RESID 406 (E): N 117.348 117.348 121.399 -4.051 RESID 406 (E): HA 4.941 4.941 4.573 0.368 RESID 406 (E): CA 54.067 54.067 55.973 -1.906 RESID 406 (E): CB 35.532 35.532 33.399 2.133 RESID 406 (E): H 8.524 8.524 9.182 -0.658 RESID 407 (L): N 121.658 121.658 124.441 -2.783 RESID 407 (L): HA 4.787 4.787 4.692 0.095 RESID 407 (L): CA 54.610 54.610 53.668 0.942 RESID 407 (L): CB 43.028 43.028 43.568 -0.540 RESID 407 (L): H 9.193 9.193 8.693 0.500 RESID 408 (R): N 120.236 120.236 124.158 -3.922 RESID 408 (R): HA 4.692 4.692 4.038 0.654 RESID 408 (R): CA 55.373 55.373 56.005 -0.632 RESID 408 (R): CB 31.488 31.488 31.250 0.239 RESID 408 (R): H 8.543 8.543 8.286 0.257 RESID 409 (Y): N 129.582 129.582 123.113 6.469 RESID 409 (Y): HA 5.357 5.357 5.320 0.037 RESID 409 (Y): CA 57.021 57.021 55.706 1.315 RESID 409 (Y): CB 41.020 41.020 40.273 0.747 RESID 409 (Y): H 9.225 9.225 8.298 0.927 RESID 410 (D): N 121.492 121.492 121.857 -0.365 RESID 410 (D): HA 4.879 4.879 4.635 0.244 RESID 410 (D): CA 52.763 52.763 54.579 -1.816 RESID 410 (D): CB 41.036 41.036 42.105 -1.069 RESID 410 (D): H 9.465 9.465 8.890 0.575 RESID 411 (S): N 112.941 112.941 115.412 -2.471 RESID 411 (S): HA 4.466 4.466 4.396 0.070 RESID 411 (S): CA 61.313 61.313 60.307 1.006 RESID 411 (S): CB 62.961 62.961 63.494 -0.533 RESID 411 (S): H 8.707 8.707 8.750 -0.043 RESID 412 (K): N 120.869 120.869 118.481 2.388 RESID 412 (K): HA 4.784 4.784 4.564 0.220 RESID 412 (K): CA 55.545 55.545 56.944 -1.399 RESID 412 (K): CB 32.453 32.453 33.886 -1.433 RESID 412 (K): H 8.522 8.522 8.058 0.464 RESID 413 (G): N 109.362 109.362 107.115 2.247 RESID 413 (G): CA 45.595 45.595 44.672 0.923 RESID 413 (G): H 8.530 8.530 8.040 0.490 RESID 414 (A): N 126.379 126.379 125.350 1.029 RESID 414 (A): HA 5.094 5.094 4.427 0.667 RESID 414 (A): CA 50.147 50.147 49.876 0.271 RESID 414 (A): CB 18.468 18.468 19.423 -0.955 RESID 414 (A): H 8.973 8.973 7.856 1.117 RESID 415 (P): HA 4.612 4.612 4.936 -0.324 RESID 415 (P): CA 63.235 63.235 62.803 0.432 RESID 415 (P): CB 33.214 33.214 32.403 0.811 RESID 416 (T): N 105.947 105.947 111.036 -5.089 RESID 416 (T): HA 4.626 4.626 4.687 -0.061 RESID 416 (T): CA 61.766 61.766 61.525 0.241 RESID 416 (T): CB 72.228 72.228 70.493 1.736 RESID 416 (T): H 8.057 8.057 8.083 -0.026 RESID 417 (G): N 113.129 113.129 109.973 3.156 RESID 417 (G): CA 46.439 46.439 45.153 1.286 RESID 417 (G): H 8.619 8.619 8.587 0.032 RESID 418 (I): N 119.665 119.665 120.803 -1.138 RESID 418 (I): HA 5.250 5.250 4.828 0.422 RESID 418 (I): CA 59.271 59.271 59.925 -0.654 RESID 418 (I): CB 40.316 40.316 41.458 -1.142 RESID 418 (I): H 7.655 7.655 7.505 0.150 RESID 419 (A): N 126.865 126.865 127.964 -1.099 RESID 419 (A): HA 5.195 5.195 5.304 -0.109 RESID 419 (A): CA 50.233 50.233 50.313 -0.080 RESID 419 (A): CB 25.826 25.826 23.170 2.656 RESID 419 (A): H 9.351 9.351 8.880 0.471 RESID 420 (V): N 117.478 117.478 119.133 -1.655 RESID 420 (V): HA 4.964 4.964 4.888 0.076 RESID 420 (V): CA 60.912 60.912 61.128 -0.216 RESID 420 (V): CB 34.342 34.342 36.053 -1.711 RESID 420 (V): H 8.341 8.341 8.948 -0.607 RESID 421 (V): N 126.379 126.379 125.723 0.656 RESID 421 (V): HA 4.453 4.453 4.285 0.168 RESID 421 (V): CA 61.204 61.204 60.689 0.515 RESID 421 (V): CB 35.675 35.675 34.987 0.688 RESID 421 (V): H 8.965 8.965 9.034 -0.069 RESID 422 (E): N 127.424 127.424 127.771 -0.347 RESID 422 (E): HA 5.155 5.155 4.848 0.307 RESID 422 (E): CA 54.843 54.843 54.700 0.143 RESID 422 (E): CB 33.800 33.800 31.646 2.154 RESID 422 (E): H 9.421 9.421 8.938 0.483 RESID 423 (Y): N 128.132 128.132 127.234 0.898 RESID 423 (Y): HA 4.901 4.901 4.867 0.034 RESID 423 (Y): CA 61.370 61.370 59.188 2.182 RESID 423 (Y): CB 39.371 39.371 39.465 -0.094 RESID 423 (Y): H 8.849 8.849 8.393 0.456 RESID 424 (D): N 119.634 119.634 120.288 -0.654 RESID 424 (D): HA 4.773 4.773 4.451 0.322 RESID 424 (D): CA 57.439 57.439 56.530 0.909 RESID 424 (D): CB 42.747 42.747 41.574 1.173 RESID 424 (D): H 8.220 8.220 8.632 -0.412 RESID 425 (N): N 115.552 115.552 112.126 3.426 RESID 425 (N): HA 5.258 5.258 4.747 0.511 RESID 425 (N): CA 51.376 51.376 52.685 -1.309 RESID 425 (N): CB 41.034 41.034 39.877 1.157 RESID 425 (N): H 9.411 9.411 7.554 1.857 RESID 426 (V): N 126.520 126.520 124.976 1.544 RESID 426 (V): HA 3.917 3.917 3.857 0.060 RESID 426 (V): CA 65.190 65.190 65.348 -0.158 RESID 426 (V): CB 31.822 31.822 32.229 -0.407 RESID 426 (V): H 9.154 9.154 8.732 0.422 RESID 427 (D): N 120.717 120.717 117.523 3.194 RESID 427 (D): HA 4.578 4.578 4.424 0.154 RESID 427 (D): CA 57.344 57.344 57.135 0.209 RESID 427 (D): CB 40.033 40.033 40.631 -0.598 RESID 427 (D): H 8.305 8.305 8.593 -0.288 RESID 428 (D): N 117.482 117.482 120.126 -2.644 RESID 428 (D): HA 4.462 4.462 4.213 0.249 RESID 428 (D): CA 56.490 56.490 57.025 -0.535 RESID 428 (D): CB 40.053 40.053 40.593 -0.539 RESID 428 (D): H 7.600 7.600 7.964 -0.364 RESID 429 (A): N 123.645 123.645 122.319 1.326 RESID 429 (A): HA 3.854 3.854 3.671 0.183 RESID 429 (A): CA 55.884 55.884 55.185 0.698 RESID 429 (A): CB 18.426 18.426 18.355 0.071 RESID 429 (A): H 7.153 7.153 7.428 -0.275 RESID 430 (D): N 115.821 115.821 117.843 -2.022 RESID 430 (D): HA 4.478 4.478 4.420 0.058 RESID 430 (D): CA 57.568 57.568 56.865 0.703 RESID 430 (D): CB 40.307 40.307 41.062 -0.755 RESID 430 (D): H 8.029 8.029 7.603 0.426 RESID 431 (V): N 120.911 120.911 118.346 2.565 RESID 431 (V): HA 3.861 3.861 3.634 0.227 RESID 431 (V): CA 65.987 65.987 66.387 -0.400 RESID 431 (V): CB 31.505 31.505 31.668 -0.163 RESID 431 (V): H 7.509 7.509 7.315 0.194 RESID 432 (C): N 121.808 121.808 120.413 1.395 RESID 432 (C): HA 3.953 3.953 3.996 -0.043 RESID 432 (C): CA 63.307 63.307 63.379 -0.072 RESID 432 (C): CB 26.151 26.151 26.015 0.136 RESID 432 (C): H 8.601 8.601 8.232 0.369 RESID 433 (I): N 117.428 117.428 115.884 1.544 RESID 433 (I): HA 3.576 3.576 3.826 -0.250 RESID 433 (I): CA 65.891 65.891 64.001 1.890 RESID 433 (I): CB 38.339 38.339 37.502 0.837 RESID 433 (I): H 7.724 7.724 8.008 -0.284 RESID 434 (E): N 117.961 117.961 116.143 1.818 RESID 434 (E): HA 4.196 4.196 4.454 -0.258 RESID 434 (E): CA 59.655 59.655 56.425 3.230 RESID 434 (E): CB 30.386 30.386 30.855 -0.469 RESID 434 (E): H 7.663 7.663 7.997 -0.334 RESID 435 (R): N 114.681 114.681 119.275 -4.594 RESID 435 (R): HA 4.510 4.510 4.354 0.156 RESID 435 (R): CA 58.258 58.258 57.496 0.762 RESID 435 (R): CB 31.932 31.932 31.442 0.490 RESID 435 (R): H 9.001 9.001 7.657 1.344 RESID 436 (L): N 115.828 115.828 119.610 -3.782 RESID 436 (L): HA 4.808 4.808 4.360 0.448 RESID 436 (L): CA 54.863 54.863 55.345 -0.482 RESID 436 (L): CB 43.002 43.002 42.608 0.394 RESID 436 (L): H 9.081 9.081 8.084 0.997 RESID 437 (N): N 117.474 117.474 117.057 0.417 RESID 437 (N): HA 4.795 4.795 4.578 0.217 RESID 437 (N): CA 56.019 56.019 54.175 1.845 RESID 437 (N): CB 38.676 38.676 38.058 0.618 RESID 437 (N): H 7.877 7.877 7.934 -0.057 RESID 438 (N): N 122.633 122.633 114.343 8.290 RESID 438 (N): HA 4.594 4.594 4.730 -0.136 RESID 438 (N): CA 55.766 55.766 53.355 2.411 RESID 438 (N): CB 38.424 38.424 40.926 -2.502 RESID 438 (N): H 9.348 9.348 8.091 1.257 RESID 439 (Y): N 121.536 121.536 121.746 -0.210 RESID 439 (Y): HA 4.598 4.598 4.702 -0.104 RESID 439 (Y): CA 58.010 58.010 56.768 1.242 RESID 439 (Y): CB 40.883 40.883 41.170 -0.287 RESID 439 (Y): H 8.130 8.130 7.693 0.437 RESID 440 (N): N 126.630 126.630 126.914 -0.284 RESID 440 (N): HA 5.138 5.138 4.766 0.372 RESID 440 (N): CA 53.649 53.649 53.639 0.010 RESID 440 (N): CB 39.446 39.446 38.423 1.023 RESID 440 (N): H 8.066 8.066 8.393 -0.327 RESID 441 (Y): N 129.758 129.758 126.782 2.976 RESID 441 (Y): HA 4.944 4.944 4.508 0.436 RESID 441 (Y): CA 55.910 55.910 56.756 -0.846 RESID 441 (Y): CB 41.290 41.290 40.543 0.747 RESID 441 (Y): H 9.249 9.249 8.625 0.624 RESID 442 (G): N 114.955 114.955 117.042 -2.087 RESID 442 (G): CA 46.869 46.869 45.128 1.741 RESID 442 (G): H 8.736 8.736 8.896 -0.160 RESID 443 (G): N 103.860 103.860 106.207 -2.347 RESID 443 (G): CA 45.179 45.179 45.240 -0.061 RESID 443 (G): H 7.790 7.790 8.434 -0.644 RESID 444 (C): N 120.702 120.702 120.110 0.592 RESID 444 (C): HA 4.711 4.711 4.591 0.120 RESID 444 (C): CA 58.227 58.227 58.066 0.161 RESID 444 (C): CB 31.053 31.053 30.573 0.480 RESID 444 (C): H 7.768 7.768 7.595 0.173 RESID 445 (D): N 122.912 122.912 127.215 -4.303 RESID 445 (D): HA 5.079 5.079 4.728 0.351 RESID 445 (D): CA 53.795 53.795 55.292 -1.497 RESID 445 (D): CB 40.366 40.366 40.623 -0.257 RESID 445 (D): H 8.674 8.674 8.714 -0.040 RESID 446 (L): N 127.057 127.057 126.581 0.476 RESID 446 (L): HA 4.580 4.580 4.138 0.442 RESID 446 (L): CA 56.412 56.412 55.856 0.556 RESID 446 (L): CB 42.372 42.372 42.661 -0.289 RESID 446 (L): H 9.273 9.273 7.928 1.345 RESID 447 (D): N 122.705 122.705 122.895 -0.190 RESID 447 (D): HA 5.476 5.476 4.969 0.507 RESID 447 (D): CA 53.132 53.132 53.764 -0.632 RESID 447 (D): CB 42.474 42.474 42.829 -0.355 RESID 447 (D): H 8.425 8.425 8.448 -0.023 RESID 448 (I): N 126.467 126.467 125.106 1.361 RESID 448 (I): HA 5.454 5.454 5.025 0.429 RESID 448 (I): CA 59.710 59.710 59.101 0.609 RESID 448 (I): CB 41.026 41.026 40.760 0.266 RESID 448 (I): H 8.872 8.872 8.996 -0.124 RESID 449 (S): N 120.237 120.237 119.016 1.221 RESID 449 (S): HA 4.684 4.684 4.666 0.018 RESID 449 (S): CA 57.284 57.284 56.050 1.234 RESID 449 (S): CB 65.778 65.778 65.476 0.302 RESID 449 (S): H 9.180 9.180 8.969 0.211 RESID 450 (Y): N 117.928 117.928 121.399 -3.471 RESID 450 (Y): HA 5.060 5.060 4.669 0.391 RESID 450 (Y): CA 59.237 59.237 60.141 -0.904 RESID 450 (Y): CB 38.449 38.449 38.550 -0.101 RESID 450 (Y): H 8.369 8.369 8.849 -0.480 RESID 451 (A): N 123.741 123.741 128.047 -4.306 RESID 451 (A): HA 4.974 4.974 4.525 0.449 RESID 451 (A): CA 51.045 51.045 51.611 -0.566 RESID 451 (A): CB 20.806 20.806 19.299 1.508 RESID 451 (A): H 9.552 9.552 8.879 0.673 RESID 452 (K): N 121.891 121.891 126.368 -4.477 RESID 452 (K): HA 4.679 4.679 4.384 0.295 RESID 452 (K): CA 55.081 55.081 55.196 -0.115 RESID 452 (K): CB 35.660 35.660 32.866 2.794 RESID 452 (K): H 9.301 9.301 8.552 0.749 RESID 453 (R): N 125.493 125.493 127.954 -2.461 RESID 453 (R): HA 4.841 4.841 4.628 0.213 RESID 453 (R): CA 56.649 56.649 55.574 1.075 RESID 453 (R): CB 30.144 30.144 30.730 -0.586 RESID 453 (R): H 8.783 8.783 8.636 0.147 N HA C CA CB H RESID 357 (V): 1.528 0.180 ----- 0.562 0.101 1.102 RESID 358 (N): -2.798 -0.074 ----- 1.084 -2.700 0.482 RESID 359 (E): 1.253 0.362 ----- -0.242 0.300 -0.047 RESID 360 (E): -0.771 0.257 ----- -0.139 0.087 -0.117 RESID 361 (A): 3.313 0.396 ----- 0.150 0.347 0.535 RESID 362 (R): 2.389 0.226 ----- 0.885 0.218 0.817 RESID 363 (K): -1.401 0.210 ----- -0.550 0.565 0.020 RESID 364 (F): 0.871 0.280 ----- 1.633 0.896 0.116 RESID 365 (T): -6.633 0.050 ----- -0.142 -0.136 -0.197 RESID 366 (E): 1.861 0.077 ----- 0.701 -0.436 -0.134 RESID 367 (N): -1.422 0.230 ----- -0.353 -1.222 0.469 RESID 368 (V): -2.151 0.652 ----- -1.217 1.201 -0.039 RESID 369 (V): 0.779 0.410 ----- 0.089 0.457 0.474 RESID 370 (G): -4.451 ----- ----- -0.544 ----- -0.482 RESID 371 (G): -5.808 ----- ----- 2.165 ----- 0.551 RESID 372 (G): -1.639 ----- ----- 0.377 ----- 1.129 RESID 373 (E): -1.163 0.406 ----- -0.916 0.553 -0.079 RESID 374 (R): 0.343 -1.552 ----- 1.314 0.849 -0.162 RESID 375 (N): 1.879 -0.132 ----- 1.736 -2.303 -0.183 RESID 376 (R): -3.411 0.230 ----- 0.625 -0.191 -0.284 RESID 377 (L): 0.431 0.483 ----- -0.772 1.421 0.417 RESID 378 (I): -1.825 0.255 ----- -1.340 0.035 0.784 RESID 379 (Y): -2.057 -0.062 ----- 0.520 1.466 0.250 RESID 380 (C): -0.576 0.164 ----- 0.301 -0.868 -0.008 RESID 381 (S): 0.855 0.206 ----- -0.120 0.195 0.551 RESID 382 (N): -1.230 0.148 ----- -0.085 0.700 -0.342 RESID 383 (L): -4.280 -0.025 ----- -0.331 -0.155 1.443 RESID 384 (P): ----- 0.184 ----- 0.626 -0.662 ----- RESID 385 (F): 5.207 0.415 ----- -0.018 -1.569 0.632 RESID 386 (S): -2.122 0.096 ----- 0.111 0.105 0.189 RESID 387 (T): 1.800 -0.055 ----- 1.538 -0.192 0.313 RESID 388 (A): 5.557 0.370 ----- -0.419 -0.021 1.446 RESID 389 (K): 0.904 0.043 ----- 1.580 0.045 0.266 RESID 390 (S): -2.804 0.210 ----- 0.441 -1.096 0.278 RESID 391 (D): -2.369 0.141 ----- 0.185 0.367 -0.427 RESID 392 (L): -4.076 0.117 ----- -0.830 0.141 -0.284 RESID 393 (Y): -0.767 -0.010 ----- 1.532 -0.151 -0.609 RESID 394 (D): -1.695 0.135 ----- 0.580 0.111 0.281 RESID 395 (L): -3.310 0.379 ----- -0.244 0.596 0.204 RESID 396 (F): 0.036 -0.279 ----- 3.504 -1.320 0.751 RESID 397 (E): 1.295 1.337 ----- -0.794 -0.080 1.107 RESID 398 (T): -3.757 0.135 ----- 0.414 0.908 -0.201 RESID 399 (I): 0.044 0.374 ----- -2.867 -0.699 -0.442 RESID 400 (G): -1.616 ----- ----- -0.383 ----- -0.269 RESID 401 (K): -3.927 -0.181 ----- 1.358 -1.013 0.163 RESID 402 (V): 3.650 -0.403 ----- 0.852 1.181 -0.154 RESID 403 (N): 1.509 0.039 ----- 0.386 -1.352 0.251 RESID 404 (N): -4.645 0.083 ----- -0.117 3.151 0.187 RESID 405 (A): -1.834 -0.087 ----- 1.272 -0.604 0.443 RESID 406 (E): -4.051 0.368 ----- -1.906 2.133 -0.658 RESID 407 (L): -2.783 0.095 ----- 0.942 -0.540 0.500 RESID 408 (R): -3.922 0.654 ----- -0.632 0.239 0.257 RESID 409 (Y): 6.469 0.037 ----- 1.315 0.747 0.927 RESID 410 (D): -0.365 0.244 ----- -1.816 -1.069 0.575 RESID 411 (S): -2.471 0.070 ----- 1.006 -0.533 -0.043 RESID 412 (K): 2.388 0.220 ----- -1.399 -1.433 0.464 RESID 413 (G): 2.247 ----- ----- 0.923 ----- 0.490 RESID 414 (A): 1.029 0.667 ----- 0.271 -0.955 1.117 RESID 415 (P): ----- -0.324 ----- 0.432 0.811 ----- RESID 416 (T): -5.089 -0.061 ----- 0.241 1.736 -0.026 RESID 417 (G): 3.156 ----- ----- 1.286 ----- 0.032 RESID 418 (I): -1.138 0.422 ----- -0.654 -1.142 0.150 RESID 419 (A): -1.099 -0.109 ----- -0.080 2.656 0.471 RESID 420 (V): -1.655 0.076 ----- -0.216 -1.711 -0.607 RESID 421 (V): 0.656 0.168 ----- 0.515 0.688 -0.069 RESID 422 (E): -0.347 0.307 ----- 0.143 2.154 0.483 RESID 423 (Y): 0.898 0.034 ----- 2.182 -0.094 0.456 RESID 424 (D): -0.654 0.322 ----- 0.909 1.173 -0.412 RESID 425 (N): 3.426 0.511 ----- -1.309 1.157 1.857 RESID 426 (V): 1.544 0.060 ----- -0.158 -0.407 0.422 RESID 427 (D): 3.194 0.154 ----- 0.209 -0.598 -0.288 RESID 428 (D): -2.644 0.249 ----- -0.535 -0.539 -0.364 RESID 429 (A): 1.326 0.183 ----- 0.698 0.071 -0.275 RESID 430 (D): -2.022 0.058 ----- 0.703 -0.755 0.426 RESID 431 (V): 2.565 0.227 ----- -0.400 -0.163 0.194 RESID 432 (C): 1.395 -0.043 ----- -0.072 0.136 0.369 RESID 433 (I): 1.544 -0.250 ----- 1.890 0.837 -0.284 RESID 434 (E): 1.818 -0.258 ----- 3.230 -0.469 -0.334 RESID 435 (R): -4.594 0.156 ----- 0.762 0.490 1.344 RESID 436 (L): -3.782 0.448 ----- -0.482 0.394 0.997 RESID 437 (N): 0.417 0.217 ----- 1.845 0.618 -0.057 RESID 438 (N): 8.290 -0.136 ----- 2.411 -2.502 1.257 RESID 439 (Y): -0.210 -0.104 ----- 1.242 -0.287 0.437 RESID 440 (N): -0.284 0.372 ----- 0.010 1.023 -0.327 RESID 441 (Y): 2.976 0.436 ----- -0.846 0.747 0.624 RESID 442 (G): -2.087 ----- ----- 1.741 ----- -0.160 RESID 443 (G): -2.347 ----- ----- -0.061 ----- -0.644 RESID 444 (C): 0.592 0.120 ----- 0.161 0.480 0.173 RESID 445 (D): -4.303 0.351 ----- -1.497 -0.257 -0.040 RESID 446 (L): 0.476 0.442 ----- 0.556 -0.289 1.345 RESID 447 (D): -0.190 0.507 ----- -0.632 -0.355 -0.023 RESID 448 (I): 1.361 0.429 ----- 0.609 0.266 -0.124 RESID 449 (S): 1.221 0.018 ----- 1.234 0.302 0.211 RESID 450 (Y): -3.471 0.391 ----- -0.904 -0.101 -0.480 RESID 451 (A): -4.306 0.449 ----- -0.566 1.508 0.673 RESID 452 (K): -4.477 0.295 ----- -0.115 2.794 0.749 RESID 453 (R): -2.461 0.213 ----- 1.075 -0.586 0.147 DATA CS_STAT_INFO N RMS: 2.846 ppm Count: 95 Average Difference: 0.535 +/- 2.810 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 106 Average Difference: -0.194 +/- 0.325 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: 1.100 ppm Count: 98 Average Difference: -0.283 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.061 ppm Count: 90 Average Difference: -0.090 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 95 Average Difference: -0.243 +/- 0.532 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.302 0.468 RESID 356 (S): CA 58.321 58.321 58.146 0.175 RESID 356 (S): CB 64.174 64.174 63.892 0.283 RESID 357 (V): N 121.456 121.456 120.749 0.707 RESID 357 (V): HA 4.324 4.324 4.289 0.035 RESID 357 (V): CA 62.889 62.889 62.501 0.388 RESID 357 (V): CB 32.930 32.930 33.769 -0.839 RESID 357 (V): H 8.587 8.587 8.239 0.348 RESID 358 (N): N 121.843 121.843 124.005 -2.162 RESID 358 (N): HA 4.936 4.936 5.067 -0.131 RESID 358 (N): CA 53.511 53.511 52.471 1.040 RESID 358 (N): CB 38.739 38.739 41.239 -2.500 RESID 358 (N): H 8.707 8.707 8.398 0.309 RESID 359 (E): N 122.284 122.284 120.982 1.302 RESID 359 (E): HA 4.379 4.379 4.034 0.345 RESID 359 (E): CA 58.808 58.808 59.265 -0.457 RESID 359 (E): CB 30.002 30.002 29.519 0.483 RESID 359 (E): H 8.757 8.757 8.806 -0.049 RESID 360 (E): N 119.821 119.821 119.134 0.687 RESID 360 (E): HA 4.317 4.317 4.082 0.235 RESID 360 (E): CA 59.132 59.132 58.765 0.367 RESID 360 (E): CB 29.336 29.336 28.745 0.591 RESID 360 (E): H 8.696 8.696 8.877 -0.181 RESID 361 (A): N 123.471 123.471 120.612 2.859 RESID 361 (A): HA 4.410 4.410 4.021 0.389 RESID 361 (A): CA 54.949 54.949 54.175 0.774 RESID 361 (A): CB 18.709 18.709 18.489 0.220 RESID 361 (A): H 8.283 8.283 7.743 0.540 RESID 362 (R): N 119.019 119.019 116.956 2.063 RESID 362 (R): HA 4.376 4.376 4.102 0.274 RESID 362 (R): CA 58.806 58.806 58.954 -0.148 RESID 362 (R): CB 30.231 30.231 30.619 -0.388 RESID 362 (R): H 8.237 8.237 7.560 0.677 RESID 363 (K): N 118.549 118.549 119.744 -1.195 RESID 363 (K): HA 4.317 4.317 4.132 0.185 RESID 363 (K): CA 58.595 58.595 59.320 -0.725 RESID 363 (K): CB 32.524 32.524 31.924 0.600 RESID 363 (K): H 8.429 8.429 8.442 -0.013 RESID 364 (F): N 119.023 119.023 118.775 0.248 RESID 364 (F): HA 4.598 4.598 4.270 0.328 RESID 364 (F): CA 61.240 61.240 60.131 1.109 RESID 364 (F): CB 40.211 40.211 39.471 0.740 RESID 364 (F): H 8.247 8.247 8.236 0.011 RESID 365 (T): N 102.103 102.103 107.440 -5.337 RESID 365 (T): HA 4.370 4.370 4.372 -0.002 RESID 365 (T): CA 61.774 61.774 61.621 0.153 RESID 365 (T): CB 70.321 70.321 70.400 -0.079 RESID 365 (T): H 7.761 7.761 7.839 -0.078 RESID 366 (E): N 124.823 124.823 122.499 2.324 RESID 366 (E): HA 4.474 4.474 4.412 0.062 RESID 366 (E): CA 57.183 57.183 56.097 1.086 RESID 366 (E): CB 30.673 30.673 31.410 -0.737 RESID 366 (E): H 7.940 7.940 8.120 -0.180 RESID 367 (N): N 118.676 118.676 118.031 0.645 RESID 367 (N): HA 4.611 4.611 4.368 0.243 RESID 367 (N): CA 54.081 54.081 54.142 -0.061 RESID 367 (N): CB 37.313 37.313 37.351 -0.038 RESID 367 (N): H 9.339 9.339 8.823 0.516 RESID 368 (V): N 115.643 115.643 117.336 -1.693 RESID 368 (V): HA 5.119 5.119 4.317 0.802 RESID 368 (V): CA 60.907 60.907 60.681 0.226 RESID 368 (V): CB 33.792 33.792 34.860 -1.068 RESID 368 (V): H 7.280 7.280 7.569 -0.289 RESID 369 (V): N 121.508 121.508 120.508 1.000 RESID 369 (V): HA 4.349 4.349 3.893 0.456 RESID 369 (V): CA 59.471 59.471 59.186 0.285 RESID 369 (V): CB 35.682 35.682 35.191 0.491 RESID 369 (V): H 8.851 8.851 7.626 1.225 RESID 370 (G): N 105.193 105.193 107.578 -2.385 RESID 370 (G): CA 43.535 43.535 43.618 -0.083 RESID 370 (G): H 7.294 7.294 7.860 -0.566 RESID 371 (G): N 104.801 104.801 109.111 -4.310 RESID 371 (G): CA 47.011 47.011 44.735 2.276 RESID 371 (G): H 8.546 8.546 7.937 0.609 RESID 372 (G): N 106.869 106.869 108.597 -1.728 RESID 372 (G): CA 44.434 44.434 44.105 0.329 RESID 372 (G): H 9.196 9.196 8.020 1.176 RESID 373 (E): N 117.923 117.923 118.749 -0.826 RESID 373 (E): HA 4.499 4.499 4.011 0.488 RESID 373 (E): CA 55.544 55.544 57.032 -1.488 RESID 373 (E): CB 31.018 31.018 30.452 0.566 RESID 373 (E): H 8.384 8.384 8.392 -0.008 RESID 374 (R): N 120.877 120.877 121.914 -1.037 RESID 374 (R): HA 1.388 1.388 2.818 -1.430 RESID 374 (R): CA 57.419 57.419 56.059 1.360 RESID 374 (R): CB 30.109 30.109 28.830 1.279 RESID 374 (R): H 8.280 8.280 8.345 -0.065 RESID 375 (N): N 122.499 122.499 124.059 -1.560 RESID 375 (N): HA 4.773 4.773 5.012 -0.239 RESID 375 (N): CA 53.010 53.010 51.884 1.126 RESID 375 (N): CB 39.421 39.421 41.241 -1.820 RESID 375 (N): H 7.401 7.401 8.091 -0.690 RESID 376 (R): N 115.074 115.074 116.547 -1.473 RESID 376 (R): HA 4.468 4.468 4.196 0.272 RESID 376 (R): CA 58.536 58.536 58.206 0.330 RESID 376 (R): CB 29.990 29.990 30.120 -0.130 RESID 376 (R): H 8.345 8.345 8.645 -0.300 RESID 377 (L): N 121.453 121.453 121.026 0.427 RESID 377 (L): HA 5.292 5.292 4.842 0.450 RESID 377 (L): CA 54.172 54.172 54.749 -0.577 RESID 377 (L): CB 44.954 44.954 43.743 1.211 RESID 377 (L): H 7.998 7.998 7.553 0.445 RESID 378 (I): N 125.635 125.635 127.239 -1.604 RESID 378 (I): HA 5.020 5.020 4.811 0.209 RESID 378 (I): CA 57.333 57.333 58.562 -1.229 RESID 378 (I): CB 39.954 39.954 40.234 -0.281 RESID 378 (I): H 9.929 9.929 9.143 0.786 RESID 379 (Y): N 127.743 127.743 129.509 -1.766 RESID 379 (Y): HA 4.888 4.888 5.005 -0.117 RESID 379 (Y): CA 57.413 57.413 56.637 0.776 RESID 379 (Y): CB 41.857 41.857 40.705 1.152 RESID 379 (Y): H 9.537 9.537 9.355 0.182 RESID 380 (C): N 127.976 127.976 128.735 -0.759 RESID 380 (C): HA 5.714 5.714 5.651 0.063 RESID 380 (C): CA 55.928 55.928 55.688 0.240 RESID 380 (C): CB 29.477 29.477 30.368 -0.891 RESID 380 (C): H 8.654 8.654 8.707 -0.053 RESID 381 (S): N 121.855 121.855 120.836 1.019 RESID 381 (S): HA 5.571 5.571 5.418 0.153 RESID 381 (S): CA 56.598 56.598 56.778 -0.180 RESID 381 (S): CB 66.425 66.425 66.263 0.162 RESID 381 (S): H 9.601 9.601 9.082 0.519 RESID 382 (N): N 115.900 115.900 117.106 -1.206 RESID 382 (N): HA 4.615 4.615 4.466 0.149 RESID 382 (N): CA 54.087 54.087 54.175 -0.088 RESID 382 (N): CB 38.633 38.633 37.933 0.700 RESID 382 (N): H 8.339 8.339 8.669 -0.330 RESID 383 (L): N 115.831 115.831 120.093 -4.262 RESID 383 (L): HA 4.459 4.459 4.487 -0.028 RESID 383 (L): CA 54.323 54.323 54.684 -0.361 RESID 383 (L): CB 41.547 41.547 41.741 -0.194 RESID 383 (L): H 9.077 9.077 7.695 1.382 RESID 384 (P): HA 4.724 4.724 4.535 0.189 RESID 384 (P): CA 63.157 63.157 62.464 0.693 RESID 384 (P): CB 31.730 31.730 32.362 -0.632 RESID 385 (F): N 126.487 126.487 121.688 4.799 RESID 385 (F): HA 4.720 4.720 4.312 0.408 RESID 385 (F): CA 59.433 59.433 59.532 -0.100 RESID 385 (F): CB 37.446 37.446 39.144 -1.698 RESID 385 (F): H 9.537 9.537 8.997 0.540 RESID 386 (S): N 111.529 111.529 112.756 -1.227 RESID 386 (S): HA 4.583 4.583 4.507 0.076 RESID 386 (S): CA 58.530 58.530 58.308 0.222 RESID 386 (S): CB 63.170 63.170 63.389 -0.219 RESID 386 (S): H 8.155 8.155 8.100 0.055 RESID 387 (T): N 120.174 120.174 119.542 0.632 RESID 387 (T): HA 4.219 4.219 4.262 -0.043 RESID 387 (T): CA 65.865 65.865 64.418 1.447 RESID 387 (T): CB 69.511 69.511 69.601 -0.090 RESID 387 (T): H 7.749 7.749 7.443 0.306 RESID 388 (A): N 131.537 131.537 126.055 5.482 RESID 388 (A): HA 5.097 5.097 4.707 0.390 RESID 388 (A): CA 50.214 50.214 50.944 -0.730 RESID 388 (A): CB 21.623 21.623 21.810 -0.187 RESID 388 (A): H 9.811 9.811 8.623 1.188 RESID 389 (K): N 123.180 123.180 122.322 0.858 RESID 389 (K): HA 4.046 4.046 4.011 0.035 RESID 389 (K): CA 61.414 61.414 59.786 1.628 RESID 389 (K): CB 32.481 32.481 32.476 0.005 RESID 389 (K): H 9.292 9.292 9.041 0.251 RESID 390 (S): N 111.090 111.090 113.609 -2.519 RESID 390 (S): HA 4.451 4.451 4.285 0.166 RESID 390 (S): CA 61.697 61.697 61.087 0.609 RESID 390 (S): CB 61.736 61.736 62.819 -1.083 RESID 390 (S): H 8.803 8.803 8.503 0.300 RESID 391 (D): N 120.920 120.920 123.162 -2.242 RESID 391 (D): HA 4.720 4.720 4.601 0.119 RESID 391 (D): CA 57.324 57.324 57.010 0.314 RESID 391 (D): CB 41.457 41.457 41.185 0.272 RESID 391 (D): H 7.309 7.309 7.721 -0.412 RESID 392 (L): N 118.028 118.028 121.959 -3.931 RESID 392 (L): HA 4.229 4.229 4.121 0.108 RESID 392 (L): CA 57.555 57.555 58.187 -0.632 RESID 392 (L): CB 42.327 42.327 42.214 0.113 RESID 392 (L): H 8.117 8.117 8.349 -0.232 RESID 393 (Y): N 118.029 118.029 118.330 -0.301 RESID 393 (Y): HA 3.983 3.983 4.003 -0.020 RESID 393 (Y): CA 64.047 64.047 62.776 1.271 RESID 393 (Y): CB 38.014 38.014 38.241 -0.227 RESID 393 (Y): H 7.979 7.979 8.456 -0.477 RESID 394 (D): N 117.161 117.161 119.014 -1.853 RESID 394 (D): HA 4.564 4.564 4.382 0.182 RESID 394 (D): CA 57.607 57.607 57.026 0.581 RESID 394 (D): CB 40.619 40.619 40.897 -0.278 RESID 394 (D): H 8.104 8.104 7.799 0.305 RESID 395 (L): N 117.683 117.683 120.417 -2.734 RESID 395 (L): HA 4.363 4.363 3.946 0.417 RESID 395 (L): CA 57.470 57.470 57.617 -0.147 RESID 395 (L): CB 42.586 42.586 41.917 0.669 RESID 395 (L): H 7.967 7.967 7.874 0.093 RESID 396 (F): N 116.010 116.010 114.454 1.556 RESID 396 (F): HA 4.223 4.223 4.623 -0.400 RESID 396 (F): CA 63.243 63.243 59.616 3.627 RESID 396 (F): CB 37.506 37.506 39.331 -1.825 RESID 396 (F): H 8.825 8.825 7.828 0.997 RESID 397 (E): N 120.436 120.436 120.629 -0.193 RESID 397 (E): HA 5.502 5.502 4.184 1.318 RESID 397 (E): CA 58.463 58.463 59.555 -1.092 RESID 397 (E): CB 28.981 28.981 29.018 -0.037 RESID 397 (E): H 9.212 9.212 8.155 1.057 RESID 398 (T): N 109.592 109.592 114.467 -4.875 RESID 398 (T): HA 4.338 4.338 4.212 0.126 RESID 398 (T): CA 64.804 64.804 64.587 0.217 RESID 398 (T): CB 69.590 69.590 68.555 1.034 RESID 398 (T): H 7.480 7.480 7.823 -0.343 RESID 399 (I): N 119.695 119.695 119.035 0.660 RESID 399 (I): HA 4.134 4.134 3.888 0.246 RESID 399 (I): CA 60.923 60.923 62.673 -1.750 RESID 399 (I): CB 37.587 37.587 38.540 -0.953 RESID 399 (I): H 7.296 7.296 7.731 -0.435 RESID 400 (G): N 104.024 104.024 105.554 -1.530 RESID 400 (G): CA 44.798 44.798 45.026 -0.228 RESID 400 (G): H 7.314 7.314 7.752 -0.438 RESID 401 (K): N 117.442 117.442 121.075 -3.633 RESID 401 (K): HA 4.494 4.494 4.743 -0.249 RESID 401 (K): CA 58.091 58.091 56.757 1.334 RESID 401 (K): CB 33.144 33.144 35.195 -2.051 RESID 401 (K): H 8.481 8.481 8.503 -0.022 RESID 402 (V): N 129.759 129.759 124.551 5.208 RESID 402 (V): HA 4.204 4.204 4.631 -0.427 RESID 402 (V): CA 61.597 61.597 60.326 1.271 RESID 402 (V): CB 34.120 34.120 34.123 -0.003 RESID 402 (V): H 9.525 9.525 9.668 -0.143 RESID 403 (N): N 125.421 125.421 124.594 0.827 RESID 403 (N): HA 4.950 4.950 4.955 -0.005 RESID 403 (N): CA 54.198 54.198 53.656 0.542 RESID 403 (N): CB 39.398 39.398 40.228 -0.830 RESID 403 (N): H 9.127 9.127 9.033 0.094 RESID 404 (N): N 114.950 114.950 119.078 -4.128 RESID 404 (N): HA 4.935 4.935 4.782 0.153 RESID 404 (N): CA 52.914 52.914 53.275 -0.360 RESID 404 (N): CB 42.671 42.671 39.610 3.061 RESID 404 (N): H 7.571 7.571 7.445 0.126 RESID 405 (A): N 125.156 125.156 126.665 -1.509 RESID 405 (A): HA 5.218 5.218 5.348 -0.130 RESID 405 (A): CA 51.957 51.957 50.422 1.535 RESID 405 (A): CB 21.305 21.305 21.998 -0.693 RESID 405 (A): H 8.214 8.214 7.647 0.567 RESID 406 (E): N 117.348 117.348 121.217 -3.869 RESID 406 (E): HA 4.941 4.941 4.624 0.317 RESID 406 (E): CA 54.067 54.067 56.304 -2.237 RESID 406 (E): CB 35.532 35.532 33.581 1.952 RESID 406 (E): H 8.524 8.524 8.980 -0.456 RESID 407 (L): N 121.658 121.658 124.759 -3.101 RESID 407 (L): HA 4.787 4.787 4.666 0.121 RESID 407 (L): CA 54.610 54.610 53.643 0.967 RESID 407 (L): CB 43.028 43.028 43.609 -0.581 RESID 407 (L): H 9.193 9.193 8.680 0.513 RESID 408 (R): N 120.236 120.236 124.190 -3.954 RESID 408 (R): HA 4.692 4.692 4.085 0.607 RESID 408 (R): CA 55.373 55.373 55.959 -0.586 RESID 408 (R): CB 31.488 31.488 31.274 0.214 RESID 408 (R): H 8.543 8.543 8.247 0.296 RESID 409 (Y): N 129.582 129.582 123.521 6.061 RESID 409 (Y): HA 5.357 5.357 5.275 0.082 RESID 409 (Y): CA 57.021 57.021 55.375 1.646 RESID 409 (Y): CB 41.020 41.020 39.983 1.037 RESID 409 (Y): H 9.225 9.225 8.187 1.038 RESID 410 (D): N 121.492 121.492 121.969 -0.477 RESID 410 (D): HA 4.879 4.879 4.591 0.288 RESID 410 (D): CA 52.763 52.763 54.444 -1.681 RESID 410 (D): CB 41.036 41.036 41.584 -0.548 RESID 410 (D): H 9.465 9.465 8.803 0.662 RESID 411 (S): N 112.941 112.941 115.289 -2.348 RESID 411 (S): HA 4.466 4.466 4.409 0.057 RESID 411 (S): CA 61.313 61.313 60.231 1.082 RESID 411 (S): CB 62.961 62.961 63.511 -0.550 RESID 411 (S): H 8.707 8.707 8.741 -0.034 RESID 412 (K): N 120.869 120.869 118.229 2.640 RESID 412 (K): HA 4.784 4.784 4.486 0.298 RESID 412 (K): CA 55.545 55.545 56.641 -1.096 RESID 412 (K): CB 32.453 32.453 33.953 -1.500 RESID 412 (K): H 8.522 8.522 8.142 0.380 RESID 413 (G): N 109.362 109.362 106.818 2.544 RESID 413 (G): CA 45.595 45.595 44.823 0.772 RESID 413 (G): H 8.530 8.530 7.798 0.732 RESID 414 (A): N 126.379 126.379 125.527 0.852 RESID 414 (A): HA 5.094 5.094 4.414 0.680 RESID 414 (A): CA 50.147 50.147 49.916 0.230 RESID 414 (A): CB 18.468 18.468 19.364 -0.896 RESID 414 (A): H 8.973 8.973 7.872 1.101 RESID 415 (P): HA 4.612 4.612 4.940 -0.328 RESID 415 (P): CA 63.235 63.235 62.752 0.483 RESID 415 (P): CB 33.214 33.214 32.396 0.818 RESID 416 (T): N 105.947 105.947 110.911 -4.964 RESID 416 (T): HA 4.626 4.626 4.690 -0.064 RESID 416 (T): CA 61.766 61.766 61.583 0.183 RESID 416 (T): CB 72.228 72.228 70.511 1.717 RESID 416 (T): H 8.057 8.057 8.126 -0.069 RESID 417 (G): N 113.129 113.129 110.132 2.997 RESID 417 (G): CA 46.439 46.439 45.240 1.199 RESID 417 (G): H 8.619 8.619 8.632 -0.013 RESID 418 (I): N 119.665 119.665 120.637 -0.972 RESID 418 (I): HA 5.250 5.250 4.825 0.425 RESID 418 (I): CA 59.271 59.271 59.907 -0.636 RESID 418 (I): CB 40.316 40.316 41.503 -1.187 RESID 418 (I): H 7.655 7.655 7.552 0.103 RESID 419 (A): N 126.865 126.865 127.862 -0.997 RESID 419 (A): HA 5.195 5.195 5.254 -0.059 RESID 419 (A): CA 50.233 50.233 50.320 -0.087 RESID 419 (A): CB 25.826 25.826 23.137 2.689 RESID 419 (A): H 9.351 9.351 8.801 0.550 RESID 420 (V): N 117.478 117.478 119.308 -1.830 RESID 420 (V): HA 4.964 4.964 4.810 0.154 RESID 420 (V): CA 60.912 60.912 61.159 -0.247 RESID 420 (V): CB 34.342 34.342 35.834 -1.492 RESID 420 (V): H 8.341 8.341 8.930 -0.589 RESID 421 (V): N 126.379 126.379 125.905 0.474 RESID 421 (V): HA 4.453 4.453 4.262 0.191 RESID 421 (V): CA 61.204 61.204 60.828 0.376 RESID 421 (V): CB 35.675 35.675 35.049 0.626 RESID 421 (V): H 8.965 8.965 9.039 -0.074 RESID 422 (E): N 127.424 127.424 127.755 -0.331 RESID 422 (E): HA 5.155 5.155 4.836 0.319 RESID 422 (E): CA 54.843 54.843 54.658 0.185 RESID 422 (E): CB 33.800 33.800 31.637 2.163 RESID 422 (E): H 9.421 9.421 8.881 0.540 RESID 423 (Y): N 128.132 128.132 127.413 0.719 RESID 423 (Y): HA 4.901 4.901 4.779 0.122 RESID 423 (Y): CA 61.370 61.370 59.522 1.848 RESID 423 (Y): CB 39.371 39.371 39.378 -0.007 RESID 423 (Y): H 8.849 8.849 8.486 0.363 RESID 424 (D): N 119.634 119.634 120.303 -0.669 RESID 424 (D): HA 4.773 4.773 4.469 0.304 RESID 424 (D): CA 57.439 57.439 56.271 1.168 RESID 424 (D): CB 42.747 42.747 41.702 1.045 RESID 424 (D): H 8.220 8.220 8.644 -0.424 RESID 425 (N): N 115.552 115.552 112.242 3.310 RESID 425 (N): HA 5.258 5.258 4.769 0.489 RESID 425 (N): CA 51.376 51.376 52.711 -1.335 RESID 425 (N): CB 41.034 41.034 39.986 1.048 RESID 425 (N): H 9.411 9.411 7.673 1.738 RESID 426 (V): N 126.520 126.520 124.959 1.561 RESID 426 (V): HA 3.917 3.917 3.856 0.061 RESID 426 (V): CA 65.190 65.190 65.158 0.032 RESID 426 (V): CB 31.822 31.822 32.238 -0.416 RESID 426 (V): H 9.154 9.154 8.780 0.374 RESID 427 (D): N 120.717 120.717 117.126 3.591 RESID 427 (D): HA 4.578 4.578 4.454 0.124 RESID 427 (D): CA 57.344 57.344 57.285 0.059 RESID 427 (D): CB 40.033 40.033 40.098 -0.065 RESID 427 (D): H 8.305 8.305 8.535 -0.230 RESID 428 (D): N 117.482 117.482 120.273 -2.791 RESID 428 (D): HA 4.462 4.462 4.278 0.184 RESID 428 (D): CA 56.490 56.490 56.764 -0.274 RESID 428 (D): CB 40.053 40.053 40.521 -0.468 RESID 428 (D): H 7.600 7.600 7.951 -0.351 RESID 429 (A): N 123.645 123.645 122.550 1.095 RESID 429 (A): HA 3.854 3.854 3.653 0.201 RESID 429 (A): CA 55.884 55.884 55.204 0.680 RESID 429 (A): CB 18.426 18.426 18.241 0.185 RESID 429 (A): H 7.153 7.153 7.518 -0.365 RESID 430 (D): N 115.821 115.821 117.573 -1.752 RESID 430 (D): HA 4.478 4.478 4.440 0.038 RESID 430 (D): CA 57.568 57.568 56.715 0.853 RESID 430 (D): CB 40.307 40.307 40.870 -0.563 RESID 430 (D): H 8.029 8.029 7.742 0.287 RESID 431 (V): N 120.911 120.911 119.616 1.295 RESID 431 (V): HA 3.861 3.861 3.751 0.110 RESID 431 (V): CA 65.987 65.987 65.945 0.042 RESID 431 (V): CB 31.505 31.505 32.033 -0.528 RESID 431 (V): H 7.509 7.509 7.334 0.175 RESID 432 (C): N 121.808 121.808 120.388 1.420 RESID 432 (C): HA 3.953 3.953 3.975 -0.022 RESID 432 (C): CA 63.307 63.307 63.522 -0.215 RESID 432 (C): CB 26.151 26.151 27.342 -1.191 RESID 432 (C): H 8.601 8.601 8.130 0.471 RESID 433 (I): N 117.428 117.428 115.972 1.456 RESID 433 (I): HA 3.576 3.576 3.865 -0.289 RESID 433 (I): CA 65.891 65.891 63.847 2.044 RESID 433 (I): CB 38.339 38.339 37.511 0.828 RESID 433 (I): H 7.724 7.724 8.024 -0.300 RESID 434 (E): N 117.961 117.961 116.548 1.413 RESID 434 (E): HA 4.196 4.196 4.462 -0.266 RESID 434 (E): CA 59.655 59.655 56.446 3.209 RESID 434 (E): CB 30.386 30.386 30.810 -0.424 RESID 434 (E): H 7.663 7.663 7.705 -0.042 RESID 435 (R): N 114.681 114.681 118.588 -3.907 RESID 435 (R): HA 4.510 4.510 4.506 0.004 RESID 435 (R): CA 58.258 58.258 57.243 1.015 RESID 435 (R): CB 31.932 31.932 32.087 -0.155 RESID 435 (R): H 9.001 9.001 7.943 1.058 RESID 436 (L): N 115.828 115.828 119.290 -3.462 RESID 436 (L): HA 4.808 4.808 4.247 0.561 RESID 436 (L): CA 54.863 54.863 55.901 -1.038 RESID 436 (L): CB 43.002 43.002 42.170 0.832 RESID 436 (L): H 9.081 9.081 8.155 0.926 RESID 437 (N): N 117.474 117.474 116.980 0.494 RESID 437 (N): HA 4.795 4.795 4.627 0.168 RESID 437 (N): CA 56.019 56.019 54.046 1.973 RESID 437 (N): CB 38.676 38.676 37.458 1.218 RESID 437 (N): H 7.877 7.877 7.933 -0.056 RESID 438 (N): N 122.633 122.633 115.380 7.253 RESID 438 (N): HA 4.594 4.594 4.650 -0.056 RESID 438 (N): CA 55.766 55.766 53.770 1.996 RESID 438 (N): CB 38.424 38.424 39.429 -1.005 RESID 438 (N): H 9.348 9.348 8.122 1.226 RESID 439 (Y): N 121.536 121.536 123.716 -2.180 RESID 439 (Y): HA 4.598 4.598 4.261 0.337 RESID 439 (Y): CA 58.010 58.010 58.515 -0.505 RESID 439 (Y): CB 40.883 40.883 38.855 2.027 RESID 439 (Y): H 8.130 8.130 8.002 0.128 RESID 440 (N): N 126.630 126.630 126.783 -0.153 RESID 440 (N): HA 5.138 5.138 4.543 0.595 RESID 440 (N): CA 53.649 53.649 53.685 -0.036 RESID 440 (N): CB 39.446 39.446 37.952 1.494 RESID 440 (N): H 8.066 8.066 8.209 -0.143 RESID 441 (Y): N 129.758 129.758 126.659 3.099 RESID 441 (Y): HA 4.944 4.944 4.485 0.459 RESID 441 (Y): CA 55.910 55.910 56.616 -0.706 RESID 441 (Y): CB 41.290 41.290 40.462 0.828 RESID 441 (Y): H 9.249 9.249 8.691 0.558 RESID 442 (G): N 114.955 114.955 117.213 -2.258 RESID 442 (G): CA 46.869 46.869 45.424 1.445 RESID 442 (G): H 8.736 8.736 8.844 -0.108 RESID 443 (G): N 103.860 103.860 105.963 -2.103 RESID 443 (G): CA 45.179 45.179 44.879 0.300 RESID 443 (G): H 7.790 7.790 8.128 -0.338 RESID 444 (C): N 120.702 120.702 121.320 -0.618 RESID 444 (C): HA 4.711 4.711 4.687 0.024 RESID 444 (C): CA 58.227 58.227 57.317 0.910 RESID 444 (C): CB 31.053 31.053 30.053 1.000 RESID 444 (C): H 7.768 7.768 7.736 0.032 RESID 445 (D): N 122.912 122.912 125.926 -3.014 RESID 445 (D): HA 5.079 5.079 4.693 0.386 RESID 445 (D): CA 53.795 53.795 53.823 -0.028 RESID 445 (D): CB 40.366 40.366 39.742 0.624 RESID 445 (D): H 8.674 8.674 8.637 0.037 RESID 446 (L): N 127.057 127.057 125.785 1.272 RESID 446 (L): HA 4.580 4.580 4.125 0.455 RESID 446 (L): CA 56.412 56.412 55.730 0.682 RESID 446 (L): CB 42.372 42.372 42.564 -0.192 RESID 446 (L): H 9.273 9.273 7.919 1.354 RESID 447 (D): N 122.705 122.705 121.780 0.925 RESID 447 (D): HA 5.476 5.476 4.944 0.532 RESID 447 (D): CA 53.132 53.132 53.776 -0.644 RESID 447 (D): CB 42.474 42.474 44.043 -1.569 RESID 447 (D): H 8.425 8.425 8.491 -0.066 RESID 448 (I): N 126.467 126.467 126.369 0.098 RESID 448 (I): HA 5.454 5.454 5.010 0.444 RESID 448 (I): CA 59.710 59.710 59.469 0.241 RESID 448 (I): CB 41.026 41.026 40.719 0.306 RESID 448 (I): H 8.872 8.872 9.048 -0.176 RESID 449 (S): N 120.237 120.237 119.931 0.306 RESID 449 (S): HA 4.684 4.684 4.739 -0.055 RESID 449 (S): CA 57.284 57.284 55.861 1.423 RESID 449 (S): CB 65.778 65.778 65.860 -0.082 RESID 449 (S): H 9.180 9.180 9.100 0.080 RESID 450 (Y): N 117.928 117.928 121.430 -3.502 RESID 450 (Y): HA 5.060 5.060 4.695 0.365 RESID 450 (Y): CA 59.237 59.237 60.131 -0.894 RESID 450 (Y): CB 38.449 38.449 38.611 -0.161 RESID 450 (Y): H 8.369 8.369 8.878 -0.509 RESID 451 (A): N 123.741 123.741 126.015 -2.274 RESID 451 (A): HA 4.974 4.974 4.646 0.328 RESID 451 (A): CA 51.045 51.045 51.426 -0.382 RESID 451 (A): CB 20.806 20.806 19.769 1.037 RESID 451 (A): H 9.552 9.552 8.673 0.879 RESID 452 (K): N 121.891 121.891 120.688 1.203 RESID 452 (K): HA 4.679 4.679 4.526 0.153 RESID 452 (K): CA 55.081 55.081 55.040 0.041 RESID 452 (K): CB 35.660 35.660 32.490 3.170 RESID 452 (K): H 9.301 9.301 7.939 1.362 RESID 453 (R): N 125.493 125.493 121.597 3.896 RESID 453 (R): HA 4.841 4.841 4.239 0.602 RESID 453 (R): CA 56.649 56.649 56.575 0.074 RESID 453 (R): CB 30.144 30.144 30.006 0.138 RESID 453 (R): H 8.783 8.783 7.709 1.074 N HA C CA CB H RESID 357 (V): 0.707 0.035 ----- 0.388 -0.839 0.348 RESID 358 (N): -2.162 -0.131 ----- 1.040 -2.500 0.309 RESID 359 (E): 1.302 0.345 ----- -0.457 0.483 -0.049 RESID 360 (E): 0.687 0.235 ----- 0.367 0.591 -0.181 RESID 361 (A): 2.859 0.389 ----- 0.774 0.220 0.540 RESID 362 (R): 2.063 0.274 ----- -0.148 -0.388 0.677 RESID 363 (K): -1.195 0.185 ----- -0.725 0.600 -0.013 RESID 364 (F): 0.248 0.328 ----- 1.109 0.740 0.011 RESID 365 (T): -5.337 -0.002 ----- 0.153 -0.079 -0.078 RESID 366 (E): 2.324 0.062 ----- 1.086 -0.737 -0.180 RESID 367 (N): 0.645 0.243 ----- -0.061 -0.038 0.516 RESID 368 (V): -1.693 0.802 ----- 0.226 -1.068 -0.289 RESID 369 (V): 1.000 0.456 ----- 0.285 0.491 1.225 RESID 370 (G): -2.385 ----- ----- -0.083 ----- -0.566 RESID 371 (G): -4.310 ----- ----- 2.276 ----- 0.609 RESID 372 (G): -1.728 ----- ----- 0.329 ----- 1.176 RESID 373 (E): -0.826 0.488 ----- -1.488 0.566 -0.008 RESID 374 (R): -1.037 -1.430 ----- 1.360 1.279 -0.065 RESID 375 (N): -1.560 -0.239 ----- 1.126 -1.820 -0.690 RESID 376 (R): -1.473 0.272 ----- 0.330 -0.130 -0.300 RESID 377 (L): 0.427 0.450 ----- -0.577 1.211 0.445 RESID 378 (I): -1.604 0.209 ----- -1.229 -0.281 0.786 RESID 379 (Y): -1.766 -0.117 ----- 0.776 1.152 0.182 RESID 380 (C): -0.759 0.063 ----- 0.240 -0.891 -0.053 RESID 381 (S): 1.019 0.153 ----- -0.180 0.162 0.519 RESID 382 (N): -1.206 0.149 ----- -0.088 0.700 -0.330 RESID 383 (L): -4.262 -0.028 ----- -0.361 -0.194 1.382 RESID 384 (P): ----- 0.189 ----- 0.693 -0.632 ----- RESID 385 (F): 4.799 0.408 ----- -0.100 -1.698 0.540 RESID 386 (S): -1.227 0.076 ----- 0.222 -0.219 0.055 RESID 387 (T): 0.632 -0.043 ----- 1.447 -0.090 0.306 RESID 388 (A): 5.482 0.390 ----- -0.730 -0.187 1.188 RESID 389 (K): 0.858 0.035 ----- 1.628 0.005 0.251 RESID 390 (S): -2.519 0.166 ----- 0.609 -1.083 0.300 RESID 391 (D): -2.242 0.119 ----- 0.314 0.272 -0.412 RESID 392 (L): -3.931 0.108 ----- -0.632 0.113 -0.232 RESID 393 (Y): -0.301 -0.020 ----- 1.271 -0.227 -0.477 RESID 394 (D): -1.853 0.182 ----- 0.581 -0.278 0.305 RESID 395 (L): -2.734 0.417 ----- -0.147 0.669 0.093 RESID 396 (F): 1.556 -0.400 ----- 3.627 -1.825 0.997 RESID 397 (E): -0.193 1.318 ----- -1.092 -0.037 1.057 RESID 398 (T): -4.875 0.126 ----- 0.217 1.034 -0.343 RESID 399 (I): 0.660 0.246 ----- -1.750 -0.953 -0.435 RESID 400 (G): -1.530 ----- ----- -0.228 ----- -0.438 RESID 401 (K): -3.633 -0.249 ----- 1.334 -2.051 -0.022 RESID 402 (V): 5.208 -0.427 ----- 1.271 -0.003 -0.143 RESID 403 (N): 0.827 -0.005 ----- 0.542 -0.830 0.094 RESID 404 (N): -4.128 0.153 ----- -0.360 3.061 0.126 RESID 405 (A): -1.509 -0.130 ----- 1.535 -0.693 0.567 RESID 406 (E): -3.869 0.317 ----- -2.237 1.952 -0.456 RESID 407 (L): -3.101 0.121 ----- 0.967 -0.581 0.513 RESID 408 (R): -3.954 0.607 ----- -0.586 0.214 0.296 RESID 409 (Y): 6.061 0.082 ----- 1.646 1.037 1.038 RESID 410 (D): -0.477 0.288 ----- -1.681 -0.548 0.662 RESID 411 (S): -2.348 0.057 ----- 1.082 -0.550 -0.034 RESID 412 (K): 2.640 0.298 ----- -1.096 -1.500 0.380 RESID 413 (G): 2.544 ----- ----- 0.772 ----- 0.732 RESID 414 (A): 0.852 0.680 ----- 0.230 -0.896 1.101 RESID 415 (P): ----- -0.328 ----- 0.483 0.818 ----- RESID 416 (T): -4.964 -0.064 ----- 0.183 1.717 -0.069 RESID 417 (G): 2.997 ----- ----- 1.199 ----- -0.013 RESID 418 (I): -0.972 0.425 ----- -0.636 -1.187 0.103 RESID 419 (A): -0.997 -0.059 ----- -0.087 2.689 0.550 RESID 420 (V): -1.830 0.154 ----- -0.247 -1.492 -0.589 RESID 421 (V): 0.474 0.191 ----- 0.376 0.626 -0.074 RESID 422 (E): -0.331 0.319 ----- 0.185 2.163 0.540 RESID 423 (Y): 0.719 0.122 ----- 1.848 -0.007 0.363 RESID 424 (D): -0.669 0.304 ----- 1.168 1.045 -0.424 RESID 425 (N): 3.310 0.489 ----- -1.335 1.048 1.738 RESID 426 (V): 1.561 0.061 ----- 0.032 -0.416 0.374 RESID 427 (D): 3.591 0.124 ----- 0.059 -0.065 -0.230 RESID 428 (D): -2.791 0.184 ----- -0.274 -0.468 -0.351 RESID 429 (A): 1.095 0.201 ----- 0.680 0.185 -0.365 RESID 430 (D): -1.752 0.038 ----- 0.853 -0.563 0.287 RESID 431 (V): 1.295 0.110 ----- 0.042 -0.528 0.175 RESID 432 (C): 1.420 -0.022 ----- -0.215 -1.191 0.471 RESID 433 (I): 1.456 -0.289 ----- 2.044 0.828 -0.300 RESID 434 (E): 1.413 -0.266 ----- 3.209 -0.424 -0.042 RESID 435 (R): -3.907 0.004 ----- 1.015 -0.155 1.058 RESID 436 (L): -3.462 0.561 ----- -1.038 0.832 0.926 RESID 437 (N): 0.494 0.168 ----- 1.973 1.218 -0.056 RESID 438 (N): 7.253 -0.056 ----- 1.996 -1.005 1.226 RESID 439 (Y): -2.180 0.337 ----- -0.505 2.027 0.128 RESID 440 (N): -0.153 0.595 ----- -0.036 1.494 -0.143 RESID 441 (Y): 3.099 0.459 ----- -0.706 0.828 0.558 RESID 442 (G): -2.258 ----- ----- 1.445 ----- -0.108 RESID 443 (G): -2.103 ----- ----- 0.300 ----- -0.338 RESID 444 (C): -0.618 0.024 ----- 0.910 1.000 0.032 RESID 445 (D): -3.014 0.386 ----- -0.028 0.624 0.037 RESID 446 (L): 1.272 0.455 ----- 0.682 -0.192 1.354 RESID 447 (D): 0.925 0.532 ----- -0.644 -1.569 -0.066 RESID 448 (I): 0.098 0.444 ----- 0.241 0.306 -0.176 RESID 449 (S): 0.306 -0.055 ----- 1.423 -0.082 0.080 RESID 450 (Y): -3.502 0.365 ----- -0.894 -0.161 -0.509 RESID 451 (A): -2.274 0.328 ----- -0.382 1.037 0.879 RESID 452 (K): 1.203 0.153 ----- 0.041 3.170 1.362 RESID 453 (R): 3.896 0.602 ----- 0.074 0.138 1.074 DATA CS_STAT_INFO N RMS: 2.588 ppm Count: 95 Average Difference: 0.339 +/- 2.579 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 106 Average Difference: -0.189 +/- 0.330 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: 1.051 ppm Count: 98 Average Difference: -0.321 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 90 Average Difference: -0.081 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 95 Average Difference: -0.242 +/- 0.542 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.556 0.214 RESID 356 (S): CA 58.321 58.321 57.861 0.460 RESID 356 (S): CB 64.174 64.174 64.028 0.146 RESID 357 (V): N 121.456 121.456 122.698 -1.242 RESID 357 (V): HA 4.324 4.324 4.017 0.307 RESID 357 (V): CA 62.889 62.889 62.280 0.609 RESID 357 (V): CB 32.930 32.930 32.843 0.087 RESID 357 (V): H 8.587 8.587 8.315 0.273 RESID 358 (N): N 121.843 121.843 126.209 -4.366 RESID 358 (N): HA 4.936 4.936 4.701 0.235 RESID 358 (N): CA 53.511 53.511 53.200 0.311 RESID 358 (N): CB 38.739 38.739 39.138 -0.399 RESID 358 (N): H 8.707 8.707 8.438 0.269 RESID 359 (E): N 122.284 122.284 122.740 -0.456 RESID 359 (E): HA 4.379 4.379 4.008 0.371 RESID 359 (E): CA 58.808 58.808 59.474 -0.666 RESID 359 (E): CB 30.002 30.002 29.363 0.640 RESID 359 (E): H 8.757 8.757 8.934 -0.177 RESID 360 (E): N 119.821 119.821 120.590 -0.769 RESID 360 (E): HA 4.317 4.317 4.075 0.242 RESID 360 (E): CA 59.132 59.132 59.647 -0.515 RESID 360 (E): CB 29.336 29.336 29.061 0.275 RESID 360 (E): H 8.696 8.696 8.684 0.012 RESID 361 (A): N 123.471 123.471 119.499 3.972 RESID 361 (A): HA 4.410 4.410 4.059 0.351 RESID 361 (A): CA 54.949 54.949 54.509 0.440 RESID 361 (A): CB 18.709 18.709 18.346 0.363 RESID 361 (A): H 8.283 8.283 8.434 -0.151 RESID 362 (R): N 119.019 119.019 117.563 1.456 RESID 362 (R): HA 4.376 4.376 4.141 0.235 RESID 362 (R): CA 58.806 58.806 58.067 0.739 RESID 362 (R): CB 30.231 30.231 30.072 0.160 RESID 362 (R): H 8.237 8.237 7.516 0.721 RESID 363 (K): N 118.549 118.549 119.207 -0.658 RESID 363 (K): HA 4.317 4.317 4.048 0.269 RESID 363 (K): CA 58.595 58.595 59.522 -0.927 RESID 363 (K): CB 32.524 32.524 32.100 0.424 RESID 363 (K): H 8.429 8.429 8.243 0.186 RESID 364 (F): N 119.023 119.023 116.456 2.567 RESID 364 (F): HA 4.598 4.598 4.373 0.225 RESID 364 (F): CA 61.240 61.240 59.367 1.873 RESID 364 (F): CB 40.211 40.211 39.555 0.656 RESID 364 (F): H 8.247 8.247 7.971 0.276 RESID 365 (T): N 102.103 102.103 110.267 -8.164 RESID 365 (T): HA 4.370 4.370 4.356 0.014 RESID 365 (T): CA 61.774 61.774 62.074 -0.300 RESID 365 (T): CB 70.321 70.321 70.265 0.056 RESID 365 (T): H 7.761 7.761 8.033 -0.272 RESID 366 (E): N 124.823 124.823 121.931 2.892 RESID 366 (E): HA 4.474 4.474 4.425 0.049 RESID 366 (E): CA 57.183 57.183 56.399 0.784 RESID 366 (E): CB 30.673 30.673 30.895 -0.222 RESID 366 (E): H 7.940 7.940 8.247 -0.307 RESID 367 (N): N 118.676 118.676 119.868 -1.192 RESID 367 (N): HA 4.611 4.611 4.271 0.340 RESID 367 (N): CA 54.081 54.081 55.309 -1.228 RESID 367 (N): CB 37.313 37.313 37.456 -0.144 RESID 367 (N): H 9.339 9.339 8.931 0.408 RESID 368 (V): N 115.643 115.643 120.578 -4.935 RESID 368 (V): HA 5.119 5.119 3.724 1.395 RESID 368 (V): CA 60.907 60.907 64.626 -3.719 RESID 368 (V): CB 33.792 33.792 31.406 2.386 RESID 368 (V): H 7.280 7.280 7.624 -0.344 RESID 369 (V): N 121.508 121.508 121.393 0.115 RESID 369 (V): HA 4.349 4.349 3.796 0.553 RESID 369 (V): CA 59.471 59.471 59.103 0.368 RESID 369 (V): CB 35.682 35.682 35.081 0.601 RESID 369 (V): H 8.851 8.851 8.273 0.578 RESID 370 (G): N 105.193 105.193 105.116 0.077 RESID 370 (G): CA 43.535 43.535 43.211 0.324 RESID 370 (G): H 7.294 7.294 7.693 -0.399 RESID 371 (G): N 104.801 104.801 109.013 -4.212 RESID 371 (G): CA 47.011 47.011 45.048 1.963 RESID 371 (G): H 8.546 8.546 8.131 0.415 RESID 372 (G): N 106.869 106.869 108.847 -1.978 RESID 372 (G): CA 44.434 44.434 44.116 0.318 RESID 372 (G): H 9.196 9.196 8.067 1.129 RESID 373 (E): N 117.923 117.923 118.931 -1.008 RESID 373 (E): HA 4.499 4.499 4.122 0.377 RESID 373 (E): CA 55.544 55.544 56.432 -0.888 RESID 373 (E): CB 31.018 31.018 30.604 0.414 RESID 373 (E): H 8.384 8.384 8.505 -0.121 RESID 374 (R): N 120.877 120.877 120.251 0.626 RESID 374 (R): HA 1.388 1.388 2.789 -1.401 RESID 374 (R): CA 57.419 57.419 56.266 1.153 RESID 374 (R): CB 30.109 30.109 29.140 0.969 RESID 374 (R): H 8.280 8.280 8.396 -0.116 RESID 375 (N): N 122.499 122.499 122.076 0.423 RESID 375 (N): HA 4.773 4.773 4.970 -0.197 RESID 375 (N): CA 53.010 53.010 51.623 1.387 RESID 375 (N): CB 39.421 39.421 41.665 -2.244 RESID 375 (N): H 7.401 7.401 7.817 -0.416 RESID 376 (R): N 115.074 115.074 116.993 -1.919 RESID 376 (R): HA 4.468 4.468 4.194 0.274 RESID 376 (R): CA 58.536 58.536 58.236 0.300 RESID 376 (R): CB 29.990 29.990 30.061 -0.071 RESID 376 (R): H 8.345 8.345 8.722 -0.377 RESID 377 (L): N 121.453 121.453 120.879 0.574 RESID 377 (L): HA 5.292 5.292 4.784 0.508 RESID 377 (L): CA 54.172 54.172 55.080 -0.908 RESID 377 (L): CB 44.954 44.954 43.641 1.313 RESID 377 (L): H 7.998 7.998 7.554 0.444 RESID 378 (I): N 125.635 125.635 127.152 -1.517 RESID 378 (I): HA 5.020 5.020 4.789 0.231 RESID 378 (I): CA 57.333 57.333 58.696 -1.363 RESID 378 (I): CB 39.954 39.954 40.307 -0.353 RESID 378 (I): H 9.929 9.929 9.231 0.698 RESID 379 (Y): N 127.743 127.743 129.628 -1.885 RESID 379 (Y): HA 4.888 4.888 4.979 -0.091 RESID 379 (Y): CA 57.413 57.413 56.673 0.739 RESID 379 (Y): CB 41.857 41.857 40.586 1.271 RESID 379 (Y): H 9.537 9.537 9.271 0.266 RESID 380 (C): N 127.976 127.976 128.730 -0.754 RESID 380 (C): HA 5.714 5.714 5.533 0.181 RESID 380 (C): CA 55.928 55.928 55.598 0.330 RESID 380 (C): CB 29.477 29.477 30.561 -1.085 RESID 380 (C): H 8.654 8.654 8.764 -0.110 RESID 381 (S): N 121.855 121.855 120.979 0.876 RESID 381 (S): HA 5.571 5.571 5.157 0.414 RESID 381 (S): CA 56.598 56.598 57.014 -0.416 RESID 381 (S): CB 66.425 66.425 66.468 -0.043 RESID 381 (S): H 9.601 9.601 9.135 0.466 RESID 382 (N): N 115.900 115.900 117.249 -1.349 RESID 382 (N): HA 4.615 4.615 4.448 0.167 RESID 382 (N): CA 54.087 54.087 54.259 -0.172 RESID 382 (N): CB 38.633 38.633 38.071 0.562 RESID 382 (N): H 8.339 8.339 8.589 -0.250 RESID 383 (L): N 115.831 115.831 119.892 -4.061 RESID 383 (L): HA 4.459 4.459 4.465 -0.006 RESID 383 (L): CA 54.323 54.323 54.655 -0.332 RESID 383 (L): CB 41.547 41.547 41.758 -0.211 RESID 383 (L): H 9.077 9.077 7.726 1.351 RESID 384 (P): HA 4.724 4.724 4.512 0.212 RESID 384 (P): CA 63.157 63.157 62.493 0.664 RESID 384 (P): CB 31.730 31.730 32.390 -0.660 RESID 385 (F): N 126.487 126.487 122.270 4.217 RESID 385 (F): HA 4.720 4.720 4.300 0.420 RESID 385 (F): CA 59.433 59.433 59.653 -0.220 RESID 385 (F): CB 37.446 37.446 39.210 -1.764 RESID 385 (F): H 9.537 9.537 9.018 0.519 RESID 386 (S): N 111.529 111.529 113.074 -1.545 RESID 386 (S): HA 4.583 4.583 4.504 0.079 RESID 386 (S): CA 58.530 58.530 57.774 0.756 RESID 386 (S): CB 63.170 63.170 63.252 -0.082 RESID 386 (S): H 8.155 8.155 8.171 -0.016 RESID 387 (T): N 120.174 120.174 117.488 2.686 RESID 387 (T): HA 4.219 4.219 4.215 0.004 RESID 387 (T): CA 65.865 65.865 64.553 1.312 RESID 387 (T): CB 69.511 69.511 69.675 -0.164 RESID 387 (T): H 7.749 7.749 7.434 0.315 RESID 388 (A): N 131.537 131.537 126.121 5.416 RESID 388 (A): HA 5.097 5.097 4.743 0.354 RESID 388 (A): CA 50.214 50.214 50.648 -0.434 RESID 388 (A): CB 21.623 21.623 21.538 0.085 RESID 388 (A): H 9.811 9.811 8.444 1.367 RESID 389 (K): N 123.180 123.180 121.872 1.308 RESID 389 (K): HA 4.046 4.046 4.049 -0.003 RESID 389 (K): CA 61.414 61.414 59.771 1.643 RESID 389 (K): CB 32.481 32.481 32.388 0.093 RESID 389 (K): H 9.292 9.292 8.977 0.315 RESID 390 (S): N 111.090 111.090 113.601 -2.511 RESID 390 (S): HA 4.451 4.451 4.284 0.167 RESID 390 (S): CA 61.697 61.697 61.627 0.070 RESID 390 (S): CB 61.736 61.736 62.549 -0.813 RESID 390 (S): H 8.803 8.803 8.506 0.297 RESID 391 (D): N 120.920 120.920 123.164 -2.244 RESID 391 (D): HA 4.720 4.720 4.606 0.114 RESID 391 (D): CA 57.324 57.324 57.083 0.241 RESID 391 (D): CB 41.457 41.457 41.137 0.320 RESID 391 (D): H 7.309 7.309 7.713 -0.404 RESID 392 (L): N 118.028 118.028 122.014 -3.986 RESID 392 (L): HA 4.229 4.229 4.141 0.088 RESID 392 (L): CA 57.555 57.555 58.254 -0.699 RESID 392 (L): CB 42.327 42.327 42.231 0.096 RESID 392 (L): H 8.117 8.117 8.408 -0.291 RESID 393 (Y): N 118.029 118.029 118.653 -0.624 RESID 393 (Y): HA 3.983 3.983 4.005 -0.022 RESID 393 (Y): CA 64.047 64.047 62.774 1.273 RESID 393 (Y): CB 38.014 38.014 38.243 -0.229 RESID 393 (Y): H 7.979 7.979 8.523 -0.543 RESID 394 (D): N 117.161 117.161 118.987 -1.826 RESID 394 (D): HA 4.564 4.564 4.387 0.177 RESID 394 (D): CA 57.607 57.607 57.114 0.493 RESID 394 (D): CB 40.619 40.619 40.953 -0.334 RESID 394 (D): H 8.104 8.104 7.730 0.374 RESID 395 (L): N 117.683 117.683 120.654 -2.971 RESID 395 (L): HA 4.363 4.363 3.883 0.480 RESID 395 (L): CA 57.470 57.470 57.991 -0.521 RESID 395 (L): CB 42.586 42.586 41.791 0.795 RESID 395 (L): H 7.967 7.967 8.020 -0.053 RESID 396 (F): N 116.010 116.010 116.060 -0.050 RESID 396 (F): HA 4.223 4.223 4.506 -0.283 RESID 396 (F): CA 63.243 63.243 60.264 2.979 RESID 396 (F): CB 37.506 37.506 38.600 -1.094 RESID 396 (F): H 8.825 8.825 8.096 0.729 RESID 397 (E): N 120.436 120.436 118.973 1.463 RESID 397 (E): HA 5.502 5.502 4.176 1.327 RESID 397 (E): CA 58.463 58.463 59.097 -0.634 RESID 397 (E): CB 28.981 28.981 29.052 -0.071 RESID 397 (E): H 9.212 9.212 8.091 1.121 RESID 398 (T): N 109.592 109.592 110.674 -1.082 RESID 398 (T): HA 4.338 4.338 4.135 0.203 RESID 398 (T): CA 64.804 64.804 64.210 0.594 RESID 398 (T): CB 69.590 69.590 68.740 0.850 RESID 398 (T): H 7.480 7.480 7.541 -0.061 RESID 399 (I): N 119.695 119.695 119.980 -0.285 RESID 399 (I): HA 4.134 4.134 3.865 0.269 RESID 399 (I): CA 60.923 60.923 62.778 -1.855 RESID 399 (I): CB 37.587 37.587 38.406 -0.819 RESID 399 (I): H 7.296 7.296 7.607 -0.311 RESID 400 (G): N 104.024 104.024 105.110 -1.086 RESID 400 (G): CA 44.798 44.798 45.388 -0.590 RESID 400 (G): H 7.314 7.314 7.519 -0.205 RESID 401 (K): N 117.442 117.442 122.155 -4.713 RESID 401 (K): HA 4.494 4.494 4.672 -0.178 RESID 401 (K): CA 58.091 58.091 57.019 1.073 RESID 401 (K): CB 33.144 33.144 34.550 -1.405 RESID 401 (K): H 8.481 8.481 8.199 0.282 RESID 402 (V): N 129.759 129.759 126.856 2.903 RESID 402 (V): HA 4.204 4.204 4.596 -0.392 RESID 402 (V): CA 61.597 61.597 60.277 1.320 RESID 402 (V): CB 34.120 34.120 33.460 0.660 RESID 402 (V): H 9.525 9.525 9.641 -0.116 RESID 403 (N): N 125.421 125.421 126.779 -1.358 RESID 403 (N): HA 4.950 4.950 4.870 0.080 RESID 403 (N): CA 54.198 54.198 53.734 0.464 RESID 403 (N): CB 39.398 39.398 40.588 -1.190 RESID 403 (N): H 9.127 9.127 8.841 0.286 RESID 404 (N): N 114.950 114.950 119.631 -4.681 RESID 404 (N): HA 4.935 4.935 4.804 0.131 RESID 404 (N): CA 52.914 52.914 53.295 -0.381 RESID 404 (N): CB 42.671 42.671 39.748 2.923 RESID 404 (N): H 7.571 7.571 7.476 0.095 RESID 405 (A): N 125.156 125.156 126.596 -1.440 RESID 405 (A): HA 5.218 5.218 5.298 -0.080 RESID 405 (A): CA 51.957 51.957 50.576 1.381 RESID 405 (A): CB 21.305 21.305 22.042 -0.737 RESID 405 (A): H 8.214 8.214 7.609 0.605 RESID 406 (E): N 117.348 117.348 121.097 -3.749 RESID 406 (E): HA 4.941 4.941 4.642 0.299 RESID 406 (E): CA 54.067 54.067 56.219 -2.152 RESID 406 (E): CB 35.532 35.532 33.562 1.970 RESID 406 (E): H 8.524 8.524 8.994 -0.470 RESID 407 (L): N 121.658 121.658 124.711 -3.053 RESID 407 (L): HA 4.787 4.787 4.691 0.096 RESID 407 (L): CA 54.610 54.610 53.683 0.927 RESID 407 (L): CB 43.028 43.028 43.671 -0.643 RESID 407 (L): H 9.193 9.193 8.778 0.415 RESID 408 (R): N 120.236 120.236 124.084 -3.848 RESID 408 (R): HA 4.692 4.692 4.007 0.685 RESID 408 (R): CA 55.373 55.373 55.830 -0.457 RESID 408 (R): CB 31.488 31.488 31.479 0.009 RESID 408 (R): H 8.543 8.543 8.404 0.139 RESID 409 (Y): N 129.582 129.582 121.262 8.320 RESID 409 (Y): HA 5.357 5.357 5.300 0.057 RESID 409 (Y): CA 57.021 57.021 55.743 1.278 RESID 409 (Y): CB 41.020 41.020 40.632 0.389 RESID 409 (Y): H 9.225 9.225 8.101 1.124 RESID 410 (D): N 121.492 121.492 121.207 0.285 RESID 410 (D): HA 4.879 4.879 4.607 0.272 RESID 410 (D): CA 52.763 52.763 55.441 -2.678 RESID 410 (D): CB 41.036 41.036 41.984 -0.949 RESID 410 (D): H 9.465 9.465 8.859 0.606 RESID 411 (S): N 112.941 112.941 114.373 -1.432 RESID 411 (S): HA 4.466 4.466 4.342 0.124 RESID 411 (S): CA 61.313 61.313 60.373 0.939 RESID 411 (S): CB 62.961 62.961 63.357 -0.396 RESID 411 (S): H 8.707 8.707 8.768 -0.061 RESID 412 (K): N 120.869 120.869 118.576 2.293 RESID 412 (K): HA 4.784 4.784 4.472 0.312 RESID 412 (K): CA 55.545 55.545 56.782 -1.237 RESID 412 (K): CB 32.453 32.453 34.260 -1.807 RESID 412 (K): H 8.522 8.522 8.123 0.399 RESID 413 (G): N 109.362 109.362 107.077 2.285 RESID 413 (G): CA 45.595 45.595 44.675 0.920 RESID 413 (G): H 8.530 8.530 8.022 0.508 RESID 414 (A): N 126.379 126.379 125.438 0.941 RESID 414 (A): HA 5.094 5.094 4.494 0.600 RESID 414 (A): CA 50.147 50.147 49.781 0.366 RESID 414 (A): CB 18.468 18.468 19.533 -1.065 RESID 414 (A): H 8.973 8.973 7.881 1.092 RESID 415 (P): HA 4.612 4.612 5.046 -0.434 RESID 415 (P): CA 63.235 63.235 62.605 0.630 RESID 415 (P): CB 33.214 33.214 32.347 0.867 RESID 416 (T): N 105.947 105.947 112.579 -6.632 RESID 416 (T): HA 4.626 4.626 4.612 0.014 RESID 416 (T): CA 61.766 61.766 61.476 0.290 RESID 416 (T): CB 72.228 72.228 70.295 1.933 RESID 416 (T): H 8.057 8.057 8.314 -0.257 RESID 417 (G): N 113.129 113.129 109.813 3.316 RESID 417 (G): CA 46.439 46.439 45.097 1.342 RESID 417 (G): H 8.619 8.619 8.626 -0.007 RESID 418 (I): N 119.665 119.665 120.133 -0.468 RESID 418 (I): HA 5.250 5.250 4.810 0.440 RESID 418 (I): CA 59.271 59.271 59.776 -0.505 RESID 418 (I): CB 40.316 40.316 41.644 -1.328 RESID 418 (I): H 7.655 7.655 7.218 0.437 RESID 419 (A): N 126.865 126.865 127.644 -0.779 RESID 419 (A): HA 5.195 5.195 5.304 -0.109 RESID 419 (A): CA 50.233 50.233 50.334 -0.101 RESID 419 (A): CB 25.826 25.826 23.127 2.699 RESID 419 (A): H 9.351 9.351 8.856 0.495 RESID 420 (V): N 117.478 117.478 118.861 -1.383 RESID 420 (V): HA 4.964 4.964 4.877 0.087 RESID 420 (V): CA 60.912 60.912 61.196 -0.284 RESID 420 (V): CB 34.342 34.342 36.093 -1.752 RESID 420 (V): H 8.341 8.341 8.950 -0.609 RESID 421 (V): N 126.379 126.379 125.311 1.068 RESID 421 (V): HA 4.453 4.453 4.326 0.127 RESID 421 (V): CA 61.204 61.204 60.820 0.384 RESID 421 (V): CB 35.675 35.675 35.472 0.203 RESID 421 (V): H 8.965 8.965 9.027 -0.062 RESID 422 (E): N 127.424 127.424 127.285 0.139 RESID 422 (E): HA 5.155 5.155 4.940 0.215 RESID 422 (E): CA 54.843 54.843 54.368 0.475 RESID 422 (E): CB 33.800 33.800 32.094 1.706 RESID 422 (E): H 9.421 9.421 8.833 0.588 RESID 423 (Y): N 128.132 128.132 127.044 1.088 RESID 423 (Y): HA 4.901 4.901 4.955 -0.054 RESID 423 (Y): CA 61.370 61.370 59.033 2.337 RESID 423 (Y): CB 39.371 39.371 39.501 -0.130 RESID 423 (Y): H 8.849 8.849 8.266 0.583 RESID 424 (D): N 119.634 119.634 120.131 -0.497 RESID 424 (D): HA 4.773 4.773 4.363 0.410 RESID 424 (D): CA 57.439 57.439 56.485 0.954 RESID 424 (D): CB 42.747 42.747 41.593 1.154 RESID 424 (D): H 8.220 8.220 8.670 -0.450 RESID 425 (N): N 115.552 115.552 111.803 3.749 RESID 425 (N): HA 5.258 5.258 4.760 0.498 RESID 425 (N): CA 51.376 51.376 52.746 -1.370 RESID 425 (N): CB 41.034 41.034 39.966 1.068 RESID 425 (N): H 9.411 9.411 7.657 1.754 RESID 426 (V): N 126.520 126.520 124.155 2.365 RESID 426 (V): HA 3.917 3.917 3.899 0.018 RESID 426 (V): CA 65.190 65.190 65.190 -0.000 RESID 426 (V): CB 31.822 31.822 32.207 -0.385 RESID 426 (V): H 9.154 9.154 8.821 0.333 RESID 427 (D): N 120.717 120.717 117.879 2.838 RESID 427 (D): HA 4.578 4.578 4.488 0.090 RESID 427 (D): CA 57.344 57.344 57.017 0.327 RESID 427 (D): CB 40.033 40.033 40.089 -0.056 RESID 427 (D): H 8.305 8.305 8.528 -0.223 RESID 428 (D): N 117.482 117.482 120.462 -2.980 RESID 428 (D): HA 4.462 4.462 4.266 0.196 RESID 428 (D): CA 56.490 56.490 56.823 -0.333 RESID 428 (D): CB 40.053 40.053 40.542 -0.489 RESID 428 (D): H 7.600 7.600 7.997 -0.397 RESID 429 (A): N 123.645 123.645 122.607 1.038 RESID 429 (A): HA 3.854 3.854 3.684 0.170 RESID 429 (A): CA 55.884 55.884 55.120 0.764 RESID 429 (A): CB 18.426 18.426 18.358 0.068 RESID 429 (A): H 7.153 7.153 7.464 -0.311 RESID 430 (D): N 115.821 115.821 117.032 -1.211 RESID 430 (D): HA 4.478 4.478 4.462 0.016 RESID 430 (D): CA 57.568 57.568 56.773 0.795 RESID 430 (D): CB 40.307 40.307 41.015 -0.708 RESID 430 (D): H 8.029 8.029 7.769 0.260 RESID 431 (V): N 120.911 120.911 119.434 1.477 RESID 431 (V): HA 3.861 3.861 3.762 0.099 RESID 431 (V): CA 65.987 65.987 65.748 0.239 RESID 431 (V): CB 31.505 31.505 32.305 -0.800 RESID 431 (V): H 7.509 7.509 7.304 0.205 RESID 432 (C): N 121.808 121.808 120.498 1.310 RESID 432 (C): HA 3.953 3.953 3.956 -0.003 RESID 432 (C): CA 63.307 63.307 63.768 -0.461 RESID 432 (C): CB 26.151 26.151 27.210 -1.059 RESID 432 (C): H 8.601 8.601 8.112 0.489 RESID 433 (I): N 117.428 117.428 115.982 1.446 RESID 433 (I): HA 3.576 3.576 3.801 -0.225 RESID 433 (I): CA 65.891 65.891 64.019 1.872 RESID 433 (I): CB 38.339 38.339 37.481 0.858 RESID 433 (I): H 7.724 7.724 7.949 -0.225 RESID 434 (E): N 117.961 117.961 117.329 0.632 RESID 434 (E): HA 4.196 4.196 4.355 -0.159 RESID 434 (E): CA 59.655 59.655 57.210 2.445 RESID 434 (E): CB 30.386 30.386 30.778 -0.392 RESID 434 (E): H 7.663 7.663 7.850 -0.187 RESID 435 (R): N 114.681 114.681 118.590 -3.909 RESID 435 (R): HA 4.510 4.510 4.196 0.314 RESID 435 (R): CA 58.258 58.258 58.885 -0.627 RESID 435 (R): CB 31.932 31.932 31.122 0.810 RESID 435 (R): H 9.001 9.001 8.265 0.736 RESID 436 (L): N 115.828 115.828 117.134 -1.306 RESID 436 (L): HA 4.808 4.808 4.409 0.399 RESID 436 (L): CA 54.863 54.863 55.125 -0.262 RESID 436 (L): CB 43.002 43.002 42.837 0.166 RESID 436 (L): H 9.081 9.081 8.219 0.862 RESID 437 (N): N 117.474 117.474 118.315 -0.841 RESID 437 (N): HA 4.795 4.795 4.573 0.222 RESID 437 (N): CA 56.019 56.019 55.289 0.730 RESID 437 (N): CB 38.676 38.676 38.503 0.173 RESID 437 (N): H 7.877 7.877 7.864 0.013 RESID 438 (N): N 122.633 122.633 114.501 8.132 RESID 438 (N): HA 4.594 4.594 4.726 -0.132 RESID 438 (N): CA 55.766 55.766 52.773 2.993 RESID 438 (N): CB 38.424 38.424 39.692 -1.268 RESID 438 (N): H 9.348 9.348 7.736 1.612 RESID 439 (Y): N 121.536 121.536 122.596 -1.060 RESID 439 (Y): HA 4.598 4.598 4.416 0.182 RESID 439 (Y): CA 58.010 58.010 58.297 -0.287 RESID 439 (Y): CB 40.883 40.883 39.694 1.189 RESID 439 (Y): H 8.130 8.130 7.739 0.391 RESID 440 (N): N 126.630 126.630 126.272 0.358 RESID 440 (N): HA 5.138 5.138 4.694 0.444 RESID 440 (N): CA 53.649 53.649 53.471 0.178 RESID 440 (N): CB 39.446 39.446 38.415 1.031 RESID 440 (N): H 8.066 8.066 8.154 -0.088 RESID 441 (Y): N 129.758 129.758 126.551 3.207 RESID 441 (Y): HA 4.944 4.944 4.482 0.462 RESID 441 (Y): CA 55.910 55.910 56.734 -0.824 RESID 441 (Y): CB 41.290 41.290 40.349 0.941 RESID 441 (Y): H 9.249 9.249 8.528 0.721 RESID 442 (G): N 114.955 114.955 117.161 -2.206 RESID 442 (G): CA 46.869 46.869 45.408 1.461 RESID 442 (G): H 8.736 8.736 8.806 -0.070 RESID 443 (G): N 103.860 103.860 106.202 -2.342 RESID 443 (G): CA 45.179 45.179 44.930 0.249 RESID 443 (G): H 7.790 7.790 8.126 -0.336 RESID 444 (C): N 120.702 120.702 120.232 0.470 RESID 444 (C): HA 4.711 4.711 4.597 0.114 RESID 444 (C): CA 58.227 58.227 57.596 0.631 RESID 444 (C): CB 31.053 31.053 30.563 0.490 RESID 444 (C): H 7.768 7.768 7.774 -0.006 RESID 445 (D): N 122.912 122.912 126.921 -4.009 RESID 445 (D): HA 5.079 5.079 4.682 0.397 RESID 445 (D): CA 53.795 53.795 55.291 -1.496 RESID 445 (D): CB 40.366 40.366 39.897 0.469 RESID 445 (D): H 8.674 8.674 8.719 -0.045 RESID 446 (L): N 127.057 127.057 125.410 1.647 RESID 446 (L): HA 4.580 4.580 4.089 0.491 RESID 446 (L): CA 56.412 56.412 55.845 0.567 RESID 446 (L): CB 42.372 42.372 42.649 -0.277 RESID 446 (L): H 9.273 9.273 8.111 1.162 RESID 447 (D): N 122.705 122.705 120.150 2.555 RESID 447 (D): HA 5.476 5.476 4.990 0.486 RESID 447 (D): CA 53.132 53.132 53.426 -0.294 RESID 447 (D): CB 42.474 42.474 43.471 -0.997 RESID 447 (D): H 8.425 8.425 8.235 0.190 RESID 448 (I): N 126.467 126.467 123.942 2.525 RESID 448 (I): HA 5.454 5.454 4.945 0.509 RESID 448 (I): CA 59.710 59.710 59.224 0.486 RESID 448 (I): CB 41.026 41.026 40.949 0.077 RESID 448 (I): H 8.872 8.872 8.595 0.277 RESID 449 (S): N 120.237 120.237 119.081 1.156 RESID 449 (S): HA 4.684 4.684 4.677 0.007 RESID 449 (S): CA 57.284 57.284 56.077 1.207 RESID 449 (S): CB 65.778 65.778 65.514 0.264 RESID 449 (S): H 9.180 9.180 8.835 0.345 RESID 450 (Y): N 117.928 117.928 121.348 -3.420 RESID 450 (Y): HA 5.060 5.060 4.657 0.403 RESID 450 (Y): CA 59.237 59.237 60.126 -0.888 RESID 450 (Y): CB 38.449 38.449 38.535 -0.086 RESID 450 (Y): H 8.369 8.369 8.898 -0.529 RESID 451 (A): N 123.741 123.741 128.156 -4.415 RESID 451 (A): HA 4.974 4.974 4.720 0.254 RESID 451 (A): CA 51.045 51.045 51.349 -0.304 RESID 451 (A): CB 20.806 20.806 19.013 1.793 RESID 451 (A): H 9.552 9.552 8.782 0.770 RESID 452 (K): N 121.891 121.891 126.800 -4.909 RESID 452 (K): HA 4.679 4.679 4.334 0.345 RESID 452 (K): CA 55.081 55.081 55.336 -0.255 RESID 452 (K): CB 35.660 35.660 32.860 2.800 RESID 452 (K): H 9.301 9.301 8.077 1.224 RESID 453 (R): N 125.493 125.493 125.870 -0.377 RESID 453 (R): HA 4.841 4.841 4.167 0.674 RESID 453 (R): CA 56.649 56.649 56.815 -0.166 RESID 453 (R): CB 30.144 30.144 30.402 -0.258 RESID 453 (R): H 8.783 8.783 8.684 0.099 N HA C CA CB H RESID 357 (V): -1.242 0.307 ----- 0.609 0.087 0.273 RESID 358 (N): -4.366 0.235 ----- 0.311 -0.399 0.269 RESID 359 (E): -0.456 0.371 ----- -0.666 0.640 -0.177 RESID 360 (E): -0.769 0.242 ----- -0.515 0.275 0.012 RESID 361 (A): 3.972 0.351 ----- 0.440 0.363 -0.151 RESID 362 (R): 1.456 0.235 ----- 0.739 0.160 0.721 RESID 363 (K): -0.658 0.269 ----- -0.927 0.424 0.186 RESID 364 (F): 2.567 0.225 ----- 1.873 0.656 0.276 RESID 365 (T): -8.164 0.014 ----- -0.300 0.056 -0.272 RESID 366 (E): 2.892 0.049 ----- 0.784 -0.222 -0.307 RESID 367 (N): -1.192 0.340 ----- -1.228 -0.144 0.408 RESID 368 (V): -4.935 1.395 ----- -3.719 2.386 -0.344 RESID 369 (V): 0.115 0.553 ----- 0.368 0.601 0.578 RESID 370 (G): 0.077 ----- ----- 0.324 ----- -0.399 RESID 371 (G): -4.212 ----- ----- 1.963 ----- 0.415 RESID 372 (G): -1.978 ----- ----- 0.318 ----- 1.129 RESID 373 (E): -1.008 0.377 ----- -0.888 0.414 -0.121 RESID 374 (R): 0.626 -1.401 ----- 1.153 0.969 -0.116 RESID 375 (N): 0.423 -0.197 ----- 1.387 -2.244 -0.416 RESID 376 (R): -1.919 0.274 ----- 0.300 -0.071 -0.377 RESID 377 (L): 0.574 0.508 ----- -0.908 1.313 0.444 RESID 378 (I): -1.517 0.231 ----- -1.363 -0.353 0.698 RESID 379 (Y): -1.885 -0.091 ----- 0.739 1.271 0.266 RESID 380 (C): -0.754 0.181 ----- 0.330 -1.085 -0.110 RESID 381 (S): 0.876 0.414 ----- -0.416 -0.043 0.466 RESID 382 (N): -1.349 0.167 ----- -0.172 0.562 -0.250 RESID 383 (L): -4.061 -0.006 ----- -0.332 -0.211 1.351 RESID 384 (P): ----- 0.212 ----- 0.664 -0.660 ----- RESID 385 (F): 4.217 0.420 ----- -0.220 -1.764 0.519 RESID 386 (S): -1.545 0.079 ----- 0.756 -0.082 -0.016 RESID 387 (T): 2.686 0.004 ----- 1.312 -0.164 0.315 RESID 388 (A): 5.416 0.354 ----- -0.434 0.085 1.367 RESID 389 (K): 1.308 -0.003 ----- 1.643 0.093 0.315 RESID 390 (S): -2.511 0.167 ----- 0.070 -0.813 0.297 RESID 391 (D): -2.244 0.114 ----- 0.241 0.320 -0.404 RESID 392 (L): -3.986 0.088 ----- -0.699 0.096 -0.291 RESID 393 (Y): -0.624 -0.022 ----- 1.273 -0.229 -0.543 RESID 394 (D): -1.826 0.177 ----- 0.493 -0.334 0.374 RESID 395 (L): -2.971 0.480 ----- -0.521 0.795 -0.053 RESID 396 (F): -0.050 -0.283 ----- 2.979 -1.094 0.729 RESID 397 (E): 1.463 1.327 ----- -0.634 -0.071 1.121 RESID 398 (T): -1.082 0.203 ----- 0.594 0.850 -0.061 RESID 399 (I): -0.285 0.269 ----- -1.855 -0.819 -0.311 RESID 400 (G): -1.086 ----- ----- -0.590 ----- -0.205 RESID 401 (K): -4.713 -0.178 ----- 1.073 -1.405 0.282 RESID 402 (V): 2.903 -0.392 ----- 1.320 0.660 -0.116 RESID 403 (N): -1.358 0.080 ----- 0.464 -1.190 0.286 RESID 404 (N): -4.681 0.131 ----- -0.381 2.923 0.095 RESID 405 (A): -1.440 -0.080 ----- 1.381 -0.737 0.605 RESID 406 (E): -3.749 0.299 ----- -2.152 1.970 -0.470 RESID 407 (L): -3.053 0.096 ----- 0.927 -0.643 0.415 RESID 408 (R): -3.848 0.685 ----- -0.457 0.009 0.139 RESID 409 (Y): 8.320 0.057 ----- 1.278 0.389 1.124 RESID 410 (D): 0.285 0.272 ----- -2.678 -0.949 0.606 RESID 411 (S): -1.432 0.124 ----- 0.939 -0.396 -0.061 RESID 412 (K): 2.293 0.312 ----- -1.237 -1.807 0.399 RESID 413 (G): 2.285 ----- ----- 0.920 ----- 0.508 RESID 414 (A): 0.941 0.600 ----- 0.366 -1.065 1.092 RESID 415 (P): ----- -0.434 ----- 0.630 0.867 ----- RESID 416 (T): -6.632 0.014 ----- 0.290 1.933 -0.257 RESID 417 (G): 3.316 ----- ----- 1.342 ----- -0.007 RESID 418 (I): -0.468 0.440 ----- -0.505 -1.328 0.437 RESID 419 (A): -0.779 -0.109 ----- -0.101 2.699 0.495 RESID 420 (V): -1.383 0.087 ----- -0.284 -1.752 -0.609 RESID 421 (V): 1.068 0.127 ----- 0.384 0.203 -0.062 RESID 422 (E): 0.139 0.215 ----- 0.475 1.706 0.588 RESID 423 (Y): 1.088 -0.054 ----- 2.337 -0.130 0.583 RESID 424 (D): -0.497 0.410 ----- 0.954 1.154 -0.450 RESID 425 (N): 3.749 0.498 ----- -1.370 1.068 1.754 RESID 426 (V): 2.365 0.018 ----- -0.000 -0.385 0.333 RESID 427 (D): 2.838 0.090 ----- 0.327 -0.056 -0.223 RESID 428 (D): -2.980 0.196 ----- -0.333 -0.489 -0.397 RESID 429 (A): 1.038 0.170 ----- 0.764 0.068 -0.311 RESID 430 (D): -1.211 0.016 ----- 0.795 -0.708 0.260 RESID 431 (V): 1.477 0.099 ----- 0.239 -0.800 0.205 RESID 432 (C): 1.310 -0.003 ----- -0.461 -1.059 0.489 RESID 433 (I): 1.446 -0.225 ----- 1.872 0.858 -0.225 RESID 434 (E): 0.632 -0.159 ----- 2.445 -0.392 -0.187 RESID 435 (R): -3.909 0.314 ----- -0.627 0.810 0.736 RESID 436 (L): -1.306 0.399 ----- -0.262 0.166 0.862 RESID 437 (N): -0.841 0.222 ----- 0.730 0.173 0.013 RESID 438 (N): 8.132 -0.132 ----- 2.993 -1.268 1.612 RESID 439 (Y): -1.060 0.182 ----- -0.287 1.189 0.391 RESID 440 (N): 0.358 0.444 ----- 0.178 1.031 -0.088 RESID 441 (Y): 3.207 0.462 ----- -0.824 0.941 0.721 RESID 442 (G): -2.206 ----- ----- 1.461 ----- -0.070 RESID 443 (G): -2.342 ----- ----- 0.249 ----- -0.336 RESID 444 (C): 0.470 0.114 ----- 0.631 0.490 -0.006 RESID 445 (D): -4.009 0.397 ----- -1.496 0.469 -0.045 RESID 446 (L): 1.647 0.491 ----- 0.567 -0.277 1.162 RESID 447 (D): 2.555 0.486 ----- -0.294 -0.997 0.190 RESID 448 (I): 2.525 0.509 ----- 0.486 0.077 0.277 RESID 449 (S): 1.156 0.007 ----- 1.207 0.264 0.345 RESID 450 (Y): -3.420 0.403 ----- -0.888 -0.086 -0.529 RESID 451 (A): -4.415 0.254 ----- -0.304 1.793 0.770 RESID 452 (K): -4.909 0.345 ----- -0.255 2.800 1.224 RESID 453 (R): -0.377 0.674 ----- -0.166 -0.258 0.099 DATA CS_STAT_INFO N RMS: 2.866 ppm Count: 95 Average Difference: 0.416 +/- 2.851 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 106 Average Difference: -0.214 +/- 0.349 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: 1.109 ppm Count: 98 Average Difference: -0.208 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 90 Average Difference: -0.114 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 95 Average Difference: -0.234 +/- 0.514 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.447 0.323 RESID 356 (S): CA 58.321 58.321 59.371 -1.050 RESID 356 (S): CB 64.174 64.174 63.624 0.550 RESID 357 (V): N 121.456 121.456 121.451 0.005 RESID 357 (V): HA 4.324 4.324 4.196 0.128 RESID 357 (V): CA 62.889 62.889 61.966 0.923 RESID 357 (V): CB 32.930 32.930 32.978 -0.048 RESID 357 (V): H 8.587 8.587 7.649 0.938 RESID 358 (N): N 121.843 121.843 124.075 -2.232 RESID 358 (N): HA 4.936 4.936 4.977 -0.041 RESID 358 (N): CA 53.511 53.511 52.519 0.992 RESID 358 (N): CB 38.739 38.739 42.000 -3.261 RESID 358 (N): H 8.707 8.707 8.309 0.398 RESID 359 (E): N 122.284 122.284 120.716 1.568 RESID 359 (E): HA 4.379 4.379 3.911 0.468 RESID 359 (E): CA 58.808 58.808 59.332 -0.524 RESID 359 (E): CB 30.002 30.002 29.585 0.417 RESID 359 (E): H 8.757 8.757 8.902 -0.145 RESID 360 (E): N 119.821 119.821 120.316 -0.495 RESID 360 (E): HA 4.317 4.317 4.035 0.282 RESID 360 (E): CA 59.132 59.132 59.260 -0.128 RESID 360 (E): CB 29.336 29.336 29.266 0.070 RESID 360 (E): H 8.696 8.696 8.823 -0.127 RESID 361 (A): N 123.471 123.471 119.499 3.972 RESID 361 (A): HA 4.410 4.410 4.220 0.190 RESID 361 (A): CA 54.949 54.949 54.425 0.524 RESID 361 (A): CB 18.709 18.709 18.492 0.216 RESID 361 (A): H 8.283 8.283 7.645 0.638 RESID 362 (R): N 119.019 119.019 117.503 1.516 RESID 362 (R): HA 4.376 4.376 4.154 0.222 RESID 362 (R): CA 58.806 58.806 57.990 0.816 RESID 362 (R): CB 30.231 30.231 29.998 0.233 RESID 362 (R): H 8.237 8.237 7.489 0.748 RESID 363 (K): N 118.549 118.549 118.370 0.179 RESID 363 (K): HA 4.317 4.317 4.129 0.188 RESID 363 (K): CA 58.595 58.595 58.805 -0.210 RESID 363 (K): CB 32.524 32.524 32.053 0.471 RESID 363 (K): H 8.429 8.429 8.051 0.378 RESID 364 (F): N 119.023 119.023 116.955 2.068 RESID 364 (F): HA 4.598 4.598 4.341 0.257 RESID 364 (F): CA 61.240 61.240 59.268 1.972 RESID 364 (F): CB 40.211 40.211 39.435 0.776 RESID 364 (F): H 8.247 8.247 7.821 0.426 RESID 365 (T): N 102.103 102.103 109.923 -7.820 RESID 365 (T): HA 4.370 4.370 4.389 -0.019 RESID 365 (T): CA 61.774 61.774 61.982 -0.208 RESID 365 (T): CB 70.321 70.321 70.513 -0.192 RESID 365 (T): H 7.761 7.761 7.932 -0.171 RESID 366 (E): N 124.823 124.823 123.412 1.411 RESID 366 (E): HA 4.474 4.474 4.296 0.178 RESID 366 (E): CA 57.183 57.183 57.121 0.062 RESID 366 (E): CB 30.673 30.673 30.766 -0.093 RESID 366 (E): H 7.940 7.940 8.186 -0.246 RESID 367 (N): N 118.676 118.676 114.445 4.231 RESID 367 (N): HA 4.611 4.611 4.377 0.234 RESID 367 (N): CA 54.081 54.081 53.823 0.258 RESID 367 (N): CB 37.313 37.313 37.119 0.194 RESID 367 (N): H 9.339 9.339 8.765 0.574 RESID 368 (V): N 115.643 115.643 116.631 -0.988 RESID 368 (V): HA 5.119 5.119 4.415 0.704 RESID 368 (V): CA 60.907 60.907 60.660 0.247 RESID 368 (V): CB 33.792 33.792 35.112 -1.320 RESID 368 (V): H 7.280 7.280 7.410 -0.130 RESID 369 (V): N 121.508 121.508 122.356 -0.848 RESID 369 (V): HA 4.349 4.349 3.946 0.403 RESID 369 (V): CA 59.471 59.471 59.669 -0.198 RESID 369 (V): CB 35.682 35.682 35.011 0.671 RESID 369 (V): H 8.851 8.851 8.034 0.817 RESID 370 (G): N 105.193 105.193 106.806 -1.613 RESID 370 (G): CA 43.535 43.535 43.988 -0.453 RESID 370 (G): H 7.294 7.294 7.834 -0.540 RESID 371 (G): N 104.801 104.801 109.196 -4.395 RESID 371 (G): CA 47.011 47.011 44.756 2.255 RESID 371 (G): H 8.546 8.546 7.950 0.596 RESID 372 (G): N 106.869 106.869 107.855 -0.986 RESID 372 (G): CA 44.434 44.434 43.991 0.443 RESID 372 (G): H 9.196 9.196 8.105 1.091 RESID 373 (E): N 117.923 117.923 119.415 -1.492 RESID 373 (E): HA 4.499 4.499 4.119 0.380 RESID 373 (E): CA 55.544 55.544 56.707 -1.163 RESID 373 (E): CB 31.018 31.018 30.482 0.536 RESID 373 (E): H 8.384 8.384 8.422 -0.038 RESID 374 (R): N 120.877 120.877 120.841 0.036 RESID 374 (R): HA 1.388 1.388 3.086 -1.698 RESID 374 (R): CA 57.419 57.419 56.283 1.136 RESID 374 (R): CB 30.109 30.109 29.578 0.531 RESID 374 (R): H 8.280 8.280 8.447 -0.167 RESID 375 (N): N 122.499 122.499 120.065 2.434 RESID 375 (N): HA 4.773 4.773 4.849 -0.076 RESID 375 (N): CA 53.010 53.010 51.984 1.026 RESID 375 (N): CB 39.421 39.421 41.333 -1.912 RESID 375 (N): H 7.401 7.401 7.932 -0.531 RESID 376 (R): N 115.074 115.074 118.160 -3.086 RESID 376 (R): HA 4.468 4.468 4.321 0.147 RESID 376 (R): CA 58.536 58.536 57.347 1.189 RESID 376 (R): CB 29.990 29.990 30.019 -0.029 RESID 376 (R): H 8.345 8.345 8.651 -0.306 RESID 377 (L): N 121.453 121.453 122.001 -0.548 RESID 377 (L): HA 5.292 5.292 4.819 0.473 RESID 377 (L): CA 54.172 54.172 54.317 -0.145 RESID 377 (L): CB 44.954 44.954 44.884 0.070 RESID 377 (L): H 7.998 7.998 8.088 -0.090 RESID 378 (I): N 125.635 125.635 127.097 -1.462 RESID 378 (I): HA 5.020 5.020 4.838 0.182 RESID 378 (I): CA 57.333 57.333 58.518 -1.185 RESID 378 (I): CB 39.954 39.954 39.996 -0.042 RESID 378 (I): H 9.929 9.929 9.224 0.705 RESID 379 (Y): N 127.743 127.743 129.701 -1.958 RESID 379 (Y): HA 4.888 4.888 4.972 -0.084 RESID 379 (Y): CA 57.413 57.413 56.721 0.692 RESID 379 (Y): CB 41.857 41.857 40.696 1.161 RESID 379 (Y): H 9.537 9.537 9.370 0.167 RESID 380 (C): N 127.976 127.976 129.105 -1.129 RESID 380 (C): HA 5.714 5.714 5.661 0.053 RESID 380 (C): CA 55.928 55.928 55.792 0.136 RESID 380 (C): CB 29.477 29.477 30.510 -1.033 RESID 380 (C): H 8.654 8.654 8.747 -0.093 RESID 381 (S): N 121.855 121.855 121.352 0.503 RESID 381 (S): HA 5.571 5.571 5.215 0.356 RESID 381 (S): CA 56.598 56.598 57.054 -0.456 RESID 381 (S): CB 66.425 66.425 66.392 0.033 RESID 381 (S): H 9.601 9.601 9.062 0.539 RESID 382 (N): N 115.900 115.900 117.582 -1.682 RESID 382 (N): HA 4.615 4.615 4.417 0.198 RESID 382 (N): CA 54.087 54.087 54.336 -0.249 RESID 382 (N): CB 38.633 38.633 37.874 0.759 RESID 382 (N): H 8.339 8.339 8.665 -0.326 RESID 383 (L): N 115.831 115.831 119.881 -4.050 RESID 383 (L): HA 4.459 4.459 4.489 -0.030 RESID 383 (L): CA 54.323 54.323 54.535 -0.212 RESID 383 (L): CB 41.547 41.547 41.704 -0.157 RESID 383 (L): H 9.077 9.077 7.763 1.314 RESID 384 (P): HA 4.724 4.724 4.541 0.183 RESID 384 (P): CA 63.157 63.157 62.422 0.735 RESID 384 (P): CB 31.730 31.730 32.447 -0.717 RESID 385 (F): N 126.487 126.487 121.085 5.402 RESID 385 (F): HA 4.720 4.720 4.432 0.288 RESID 385 (F): CA 59.433 59.433 59.194 0.239 RESID 385 (F): CB 37.446 37.446 38.950 -1.504 RESID 385 (F): H 9.537 9.537 8.909 0.628 RESID 386 (S): N 111.529 111.529 112.309 -0.780 RESID 386 (S): HA 4.583 4.583 4.519 0.064 RESID 386 (S): CA 58.530 58.530 58.598 -0.068 RESID 386 (S): CB 63.170 63.170 63.062 0.108 RESID 386 (S): H 8.155 8.155 7.903 0.252 RESID 387 (T): N 120.174 120.174 118.738 1.436 RESID 387 (T): HA 4.219 4.219 4.307 -0.088 RESID 387 (T): CA 65.865 65.865 63.697 2.168 RESID 387 (T): CB 69.511 69.511 69.813 -0.302 RESID 387 (T): H 7.749 7.749 7.536 0.213 RESID 388 (A): N 131.537 131.537 125.792 5.745 RESID 388 (A): HA 5.097 5.097 4.711 0.386 RESID 388 (A): CA 50.214 50.214 50.755 -0.541 RESID 388 (A): CB 21.623 21.623 21.836 -0.213 RESID 388 (A): H 9.811 9.811 8.540 1.271 RESID 389 (K): N 123.180 123.180 122.079 1.101 RESID 389 (K): HA 4.046 4.046 4.027 0.019 RESID 389 (K): CA 61.414 61.414 59.815 1.599 RESID 389 (K): CB 32.481 32.481 32.451 0.030 RESID 389 (K): H 9.292 9.292 9.067 0.225 RESID 390 (S): N 111.090 111.090 113.826 -2.736 RESID 390 (S): HA 4.451 4.451 4.266 0.185 RESID 390 (S): CA 61.697 61.697 61.178 0.519 RESID 390 (S): CB 61.736 61.736 62.831 -1.095 RESID 390 (S): H 8.803 8.803 8.514 0.289 RESID 391 (D): N 120.920 120.920 123.209 -2.289 RESID 391 (D): HA 4.720 4.720 4.599 0.121 RESID 391 (D): CA 57.324 57.324 57.055 0.269 RESID 391 (D): CB 41.457 41.457 41.160 0.297 RESID 391 (D): H 7.309 7.309 7.715 -0.406 RESID 392 (L): N 118.028 118.028 122.113 -4.085 RESID 392 (L): HA 4.229 4.229 4.118 0.111 RESID 392 (L): CA 57.555 57.555 58.357 -0.802 RESID 392 (L): CB 42.327 42.327 42.203 0.124 RESID 392 (L): H 8.117 8.117 8.493 -0.376 RESID 393 (Y): N 118.029 118.029 118.298 -0.269 RESID 393 (Y): HA 3.983 3.983 3.948 0.035 RESID 393 (Y): CA 64.047 64.047 62.588 1.459 RESID 393 (Y): CB 38.014 38.014 38.081 -0.067 RESID 393 (Y): H 7.979 7.979 8.468 -0.489 RESID 394 (D): N 117.161 117.161 118.739 -1.578 RESID 394 (D): HA 4.564 4.564 4.364 0.200 RESID 394 (D): CA 57.607 57.607 56.961 0.646 RESID 394 (D): CB 40.619 40.619 41.033 -0.414 RESID 394 (D): H 8.104 8.104 7.788 0.316 RESID 395 (L): N 117.683 117.683 120.341 -2.658 RESID 395 (L): HA 4.363 4.363 3.910 0.453 RESID 395 (L): CA 57.470 57.470 57.653 -0.183 RESID 395 (L): CB 42.586 42.586 41.901 0.685 RESID 395 (L): H 7.967 7.967 7.837 0.130 RESID 396 (F): N 116.010 116.010 115.861 0.149 RESID 396 (F): HA 4.223 4.223 4.547 -0.324 RESID 396 (F): CA 63.243 63.243 59.931 3.312 RESID 396 (F): CB 37.506 37.506 39.178 -1.672 RESID 396 (F): H 8.825 8.825 8.059 0.766 RESID 397 (E): N 120.436 120.436 119.626 0.810 RESID 397 (E): HA 5.502 5.502 4.196 1.306 RESID 397 (E): CA 58.463 58.463 58.601 -0.138 RESID 397 (E): CB 28.981 28.981 29.162 -0.181 RESID 397 (E): H 9.212 9.212 8.058 1.154 RESID 398 (T): N 109.592 109.592 114.507 -4.915 RESID 398 (T): HA 4.338 4.338 4.142 0.196 RESID 398 (T): CA 64.804 64.804 64.992 -0.188 RESID 398 (T): CB 69.590 69.590 68.536 1.054 RESID 398 (T): H 7.480 7.480 7.574 -0.094 RESID 399 (I): N 119.695 119.695 119.222 0.473 RESID 399 (I): HA 4.134 4.134 3.800 0.334 RESID 399 (I): CA 60.923 60.923 62.763 -1.840 RESID 399 (I): CB 37.587 37.587 38.219 -0.632 RESID 399 (I): H 7.296 7.296 7.669 -0.373 RESID 400 (G): N 104.024 104.024 104.398 -0.374 RESID 400 (G): CA 44.798 44.798 45.044 -0.246 RESID 400 (G): H 7.314 7.314 7.558 -0.244 RESID 401 (K): N 117.442 117.442 119.161 -1.719 RESID 401 (K): HA 4.494 4.494 4.663 -0.169 RESID 401 (K): CA 58.091 58.091 55.877 2.214 RESID 401 (K): CB 33.144 33.144 36.521 -3.377 RESID 401 (K): H 8.481 8.481 7.943 0.538 RESID 402 (V): N 129.759 129.759 118.294 11.465 RESID 402 (V): HA 4.204 4.204 4.297 -0.093 RESID 402 (V): CA 61.597 61.597 61.379 0.218 RESID 402 (V): CB 34.120 34.120 35.384 -1.264 RESID 402 (V): H 9.525 9.525 8.494 1.031 RESID 403 (N): N 125.421 125.421 122.924 2.497 RESID 403 (N): HA 4.950 4.950 4.918 0.032 RESID 403 (N): CA 54.198 54.198 53.971 0.227 RESID 403 (N): CB 39.398 39.398 40.474 -1.076 RESID 403 (N): H 9.127 9.127 9.045 0.082 RESID 404 (N): N 114.950 114.950 119.432 -4.482 RESID 404 (N): HA 4.935 4.935 4.878 0.057 RESID 404 (N): CA 52.914 52.914 53.004 -0.090 RESID 404 (N): CB 42.671 42.671 39.645 3.026 RESID 404 (N): H 7.571 7.571 7.424 0.147 RESID 405 (A): N 125.156 125.156 127.363 -2.207 RESID 405 (A): HA 5.218 5.218 5.440 -0.222 RESID 405 (A): CA 51.957 51.957 50.558 1.399 RESID 405 (A): CB 21.305 21.305 22.082 -0.777 RESID 405 (A): H 8.214 8.214 7.860 0.354 RESID 406 (E): N 117.348 117.348 121.170 -3.822 RESID 406 (E): HA 4.941 4.941 4.605 0.336 RESID 406 (E): CA 54.067 54.067 55.795 -1.728 RESID 406 (E): CB 35.532 35.532 33.443 2.089 RESID 406 (E): H 8.524 8.524 9.109 -0.585 RESID 407 (L): N 121.658 121.658 123.114 -1.456 RESID 407 (L): HA 4.787 4.787 4.681 0.106 RESID 407 (L): CA 54.610 54.610 53.951 0.659 RESID 407 (L): CB 43.028 43.028 43.646 -0.618 RESID 407 (L): H 9.193 9.193 8.789 0.404 RESID 408 (R): N 120.236 120.236 121.867 -1.631 RESID 408 (R): HA 4.692 4.692 4.101 0.591 RESID 408 (R): CA 55.373 55.373 55.356 0.017 RESID 408 (R): CB 31.488 31.488 31.493 -0.005 RESID 408 (R): H 8.543 8.543 8.403 0.140 RESID 409 (Y): N 129.582 129.582 123.467 6.115 RESID 409 (Y): HA 5.357 5.357 5.345 0.012 RESID 409 (Y): CA 57.021 57.021 55.468 1.553 RESID 409 (Y): CB 41.020 41.020 39.998 1.022 RESID 409 (Y): H 9.225 9.225 8.299 0.926 RESID 410 (D): N 121.492 121.492 121.118 0.374 RESID 410 (D): HA 4.879 4.879 4.769 0.110 RESID 410 (D): CA 52.763 52.763 54.710 -1.947 RESID 410 (D): CB 41.036 41.036 41.433 -0.397 RESID 410 (D): H 9.465 9.465 8.481 0.984 RESID 411 (S): N 112.941 112.941 114.612 -1.671 RESID 411 (S): HA 4.466 4.466 4.393 0.073 RESID 411 (S): CA 61.313 61.313 59.900 1.413 RESID 411 (S): CB 62.961 62.961 63.583 -0.622 RESID 411 (S): H 8.707 8.707 8.334 0.373 RESID 412 (K): N 120.869 120.869 118.722 2.147 RESID 412 (K): HA 4.784 4.784 4.455 0.329 RESID 412 (K): CA 55.545 55.545 56.450 -0.905 RESID 412 (K): CB 32.453 32.453 33.351 -0.898 RESID 412 (K): H 8.522 8.522 7.701 0.821 RESID 413 (G): N 109.362 109.362 107.066 2.296 RESID 413 (G): CA 45.595 45.595 44.403 1.192 RESID 413 (G): H 8.530 8.530 7.937 0.593 RESID 414 (A): N 126.379 126.379 124.403 1.976 RESID 414 (A): HA 5.094 5.094 4.478 0.616 RESID 414 (A): CA 50.147 50.147 49.920 0.227 RESID 414 (A): CB 18.468 18.468 19.308 -0.841 RESID 414 (A): H 8.973 8.973 7.816 1.157 RESID 415 (P): HA 4.612 4.612 4.838 -0.226 RESID 415 (P): CA 63.235 63.235 62.188 1.047 RESID 415 (P): CB 33.214 33.214 31.322 1.892 RESID 416 (T): N 105.947 105.947 117.250 -11.303 RESID 416 (T): HA 4.626 4.626 4.083 0.543 RESID 416 (T): CA 61.766 61.766 63.744 -1.978 RESID 416 (T): CB 72.228 72.228 68.729 3.499 RESID 416 (T): H 8.057 8.057 8.734 -0.677 RESID 417 (G): N 113.129 113.129 109.038 4.091 RESID 417 (G): CA 46.439 46.439 44.840 1.599 RESID 417 (G): H 8.619 8.619 8.414 0.205 RESID 418 (I): N 119.665 119.665 120.843 -1.178 RESID 418 (I): HA 5.250 5.250 4.824 0.426 RESID 418 (I): CA 59.271 59.271 59.827 -0.556 RESID 418 (I): CB 40.316 40.316 41.668 -1.352 RESID 418 (I): H 7.655 7.655 7.502 0.153 RESID 419 (A): N 126.865 126.865 127.510 -0.645 RESID 419 (A): HA 5.195 5.195 5.167 0.028 RESID 419 (A): CA 50.233 50.233 50.474 -0.241 RESID 419 (A): CB 25.826 25.826 23.045 2.781 RESID 419 (A): H 9.351 9.351 8.747 0.604 RESID 420 (V): N 117.478 117.478 119.139 -1.661 RESID 420 (V): HA 4.964 4.964 4.801 0.163 RESID 420 (V): CA 60.912 60.912 61.235 -0.323 RESID 420 (V): CB 34.342 34.342 35.675 -1.333 RESID 420 (V): H 8.341 8.341 8.844 -0.503 RESID 421 (V): N 126.379 126.379 126.290 0.089 RESID 421 (V): HA 4.453 4.453 4.277 0.176 RESID 421 (V): CA 61.204 61.204 60.692 0.512 RESID 421 (V): CB 35.675 35.675 34.983 0.693 RESID 421 (V): H 8.965 8.965 9.022 -0.057 RESID 422 (E): N 127.424 127.424 127.667 -0.243 RESID 422 (E): HA 5.155 5.155 4.717 0.438 RESID 422 (E): CA 54.843 54.843 54.577 0.266 RESID 422 (E): CB 33.800 33.800 31.741 2.059 RESID 422 (E): H 9.421 9.421 8.866 0.555 RESID 423 (Y): N 128.132 128.132 126.724 1.408 RESID 423 (Y): HA 4.901 4.901 4.462 0.439 RESID 423 (Y): CA 61.370 61.370 59.524 1.846 RESID 423 (Y): CB 39.371 39.371 39.341 0.030 RESID 423 (Y): H 8.849 8.849 8.316 0.533 RESID 424 (D): N 119.634 119.634 119.544 0.090 RESID 424 (D): HA 4.773 4.773 4.503 0.270 RESID 424 (D): CA 57.439 57.439 56.078 1.361 RESID 424 (D): CB 42.747 42.747 41.659 1.088 RESID 424 (D): H 8.220 8.220 8.730 -0.510 RESID 425 (N): N 115.552 115.552 115.580 -0.028 RESID 425 (N): HA 5.258 5.258 4.781 0.477 RESID 425 (N): CA 51.376 51.376 52.675 -1.299 RESID 425 (N): CB 41.034 41.034 40.485 0.549 RESID 425 (N): H 9.411 9.411 7.692 1.719 RESID 426 (V): N 126.520 126.520 126.769 -0.249 RESID 426 (V): HA 3.917 3.917 4.029 -0.112 RESID 426 (V): CA 65.190 65.190 64.978 0.212 RESID 426 (V): CB 31.822 31.822 32.269 -0.447 RESID 426 (V): H 9.154 9.154 8.954 0.200 RESID 427 (D): N 120.717 120.717 118.401 2.316 RESID 427 (D): HA 4.578 4.578 4.453 0.125 RESID 427 (D): CA 57.344 57.344 57.076 0.268 RESID 427 (D): CB 40.033 40.033 40.949 -0.916 RESID 427 (D): H 8.305 8.305 8.698 -0.393 RESID 428 (D): N 117.482 117.482 120.233 -2.751 RESID 428 (D): HA 4.462 4.462 4.228 0.234 RESID 428 (D): CA 56.490 56.490 56.881 -0.391 RESID 428 (D): CB 40.053 40.053 40.506 -0.453 RESID 428 (D): H 7.600 7.600 7.873 -0.273 RESID 429 (A): N 123.645 123.645 122.564 1.081 RESID 429 (A): HA 3.854 3.854 3.760 0.094 RESID 429 (A): CA 55.884 55.884 55.178 0.706 RESID 429 (A): CB 18.426 18.426 18.352 0.074 RESID 429 (A): H 7.153 7.153 7.454 -0.301 RESID 430 (D): N 115.821 115.821 117.588 -1.767 RESID 430 (D): HA 4.478 4.478 4.447 0.031 RESID 430 (D): CA 57.568 57.568 57.041 0.527 RESID 430 (D): CB 40.307 40.307 41.043 -0.736 RESID 430 (D): H 8.029 8.029 7.786 0.243 RESID 431 (V): N 120.911 120.911 119.206 1.705 RESID 431 (V): HA 3.861 3.861 3.744 0.117 RESID 431 (V): CA 65.987 65.987 66.076 -0.089 RESID 431 (V): CB 31.505 31.505 32.048 -0.543 RESID 431 (V): H 7.509 7.509 7.229 0.280 RESID 432 (C): N 121.808 121.808 120.508 1.300 RESID 432 (C): HA 3.953 3.953 3.969 -0.016 RESID 432 (C): CA 63.307 63.307 63.720 -0.413 RESID 432 (C): CB 26.151 26.151 27.386 -1.235 RESID 432 (C): H 8.601 8.601 8.090 0.511 RESID 433 (I): N 117.428 117.428 115.459 1.969 RESID 433 (I): HA 3.576 3.576 3.839 -0.263 RESID 433 (I): CA 65.891 65.891 63.771 2.120 RESID 433 (I): CB 38.339 38.339 37.613 0.726 RESID 433 (I): H 7.724 7.724 7.821 -0.097 RESID 434 (E): N 117.961 117.961 116.575 1.386 RESID 434 (E): HA 4.196 4.196 4.413 -0.217 RESID 434 (E): CA 59.655 59.655 56.577 3.078 RESID 434 (E): CB 30.386 30.386 30.863 -0.477 RESID 434 (E): H 7.663 7.663 7.689 -0.026 RESID 435 (R): N 114.681 114.681 118.888 -4.207 RESID 435 (R): HA 4.510 4.510 4.446 0.064 RESID 435 (R): CA 58.258 58.258 57.627 0.631 RESID 435 (R): CB 31.932 31.932 32.024 -0.092 RESID 435 (R): H 9.001 9.001 7.937 1.064 RESID 436 (L): N 115.828 115.828 118.996 -3.168 RESID 436 (L): HA 4.808 4.808 4.236 0.572 RESID 436 (L): CA 54.863 54.863 55.735 -0.872 RESID 436 (L): CB 43.002 43.002 42.147 0.855 RESID 436 (L): H 9.081 9.081 8.103 0.978 RESID 437 (N): N 117.474 117.474 117.380 0.094 RESID 437 (N): HA 4.795 4.795 4.662 0.133 RESID 437 (N): CA 56.019 56.019 53.975 2.044 RESID 437 (N): CB 38.676 38.676 37.512 1.164 RESID 437 (N): H 7.877 7.877 7.893 -0.016 RESID 438 (N): N 122.633 122.633 115.625 7.008 RESID 438 (N): HA 4.594 4.594 4.614 -0.020 RESID 438 (N): CA 55.766 55.766 53.922 1.844 RESID 438 (N): CB 38.424 38.424 39.184 -0.761 RESID 438 (N): H 9.348 9.348 8.231 1.117 RESID 439 (Y): N 121.536 121.536 123.566 -2.030 RESID 439 (Y): HA 4.598 4.598 4.253 0.345 RESID 439 (Y): CA 58.010 58.010 59.286 -1.276 RESID 439 (Y): CB 40.883 40.883 38.875 2.008 RESID 439 (Y): H 8.130 8.130 7.879 0.251 RESID 440 (N): N 126.630 126.630 126.969 -0.339 RESID 440 (N): HA 5.138 5.138 4.774 0.364 RESID 440 (N): CA 53.649 53.649 53.787 -0.138 RESID 440 (N): CB 39.446 39.446 38.330 1.116 RESID 440 (N): H 8.066 8.066 8.272 -0.206 RESID 441 (Y): N 129.758 129.758 126.816 2.942 RESID 441 (Y): HA 4.944 4.944 4.529 0.415 RESID 441 (Y): CA 55.910 55.910 56.756 -0.846 RESID 441 (Y): CB 41.290 41.290 40.694 0.596 RESID 441 (Y): H 9.249 9.249 8.647 0.602 RESID 442 (G): N 114.955 114.955 117.031 -2.076 RESID 442 (G): CA 46.869 46.869 45.171 1.698 RESID 442 (G): H 8.736 8.736 8.901 -0.165 RESID 443 (G): N 103.860 103.860 106.238 -2.378 RESID 443 (G): CA 45.179 45.179 45.235 -0.056 RESID 443 (G): H 7.790 7.790 8.429 -0.639 RESID 444 (C): N 120.702 120.702 120.218 0.484 RESID 444 (C): HA 4.711 4.711 4.618 0.093 RESID 444 (C): CA 58.227 58.227 58.074 0.153 RESID 444 (C): CB 31.053 31.053 30.723 0.330 RESID 444 (C): H 7.768 7.768 7.577 0.191 RESID 445 (D): N 122.912 122.912 126.704 -3.792 RESID 445 (D): HA 5.079 5.079 4.659 0.420 RESID 445 (D): CA 53.795 53.795 55.294 -1.500 RESID 445 (D): CB 40.366 40.366 40.417 -0.051 RESID 445 (D): H 8.674 8.674 8.733 -0.059 RESID 446 (L): N 127.057 127.057 126.146 0.911 RESID 446 (L): HA 4.580 4.580 4.141 0.439 RESID 446 (L): CA 56.412 56.412 55.652 0.760 RESID 446 (L): CB 42.372 42.372 42.594 -0.222 RESID 446 (L): H 9.273 9.273 7.991 1.282 RESID 447 (D): N 122.705 122.705 122.296 0.409 RESID 447 (D): HA 5.476 5.476 4.904 0.572 RESID 447 (D): CA 53.132 53.132 53.570 -0.438 RESID 447 (D): CB 42.474 42.474 43.583 -1.109 RESID 447 (D): H 8.425 8.425 8.402 0.023 RESID 448 (I): N 126.467 126.467 126.532 -0.065 RESID 448 (I): HA 5.454 5.454 5.033 0.421 RESID 448 (I): CA 59.710 59.710 59.523 0.187 RESID 448 (I): CB 41.026 41.026 40.945 0.081 RESID 448 (I): H 8.872 8.872 8.906 -0.034 RESID 449 (S): N 120.237 120.237 119.388 0.849 RESID 449 (S): HA 4.684 4.684 4.711 -0.027 RESID 449 (S): CA 57.284 57.284 55.896 1.388 RESID 449 (S): CB 65.778 65.778 65.728 0.050 RESID 449 (S): H 9.180 9.180 9.164 0.016 RESID 450 (Y): N 117.928 117.928 121.410 -3.482 RESID 450 (Y): HA 5.060 5.060 4.765 0.295 RESID 450 (Y): CA 59.237 59.237 60.011 -0.774 RESID 450 (Y): CB 38.449 38.449 38.582 -0.133 RESID 450 (Y): H 8.369 8.369 8.864 -0.495 RESID 451 (A): N 123.741 123.741 126.529 -2.788 RESID 451 (A): HA 4.974 4.974 4.658 0.316 RESID 451 (A): CA 51.045 51.045 51.417 -0.372 RESID 451 (A): CB 20.806 20.806 19.830 0.976 RESID 451 (A): H 9.552 9.552 8.537 1.015 RESID 452 (K): N 121.891 121.891 122.201 -0.310 RESID 452 (K): HA 4.679 4.679 4.451 0.228 RESID 452 (K): CA 55.081 55.081 55.188 -0.107 RESID 452 (K): CB 35.660 35.660 32.334 3.326 RESID 452 (K): H 9.301 9.301 7.966 1.335 RESID 453 (R): N 125.493 125.493 121.528 3.965 RESID 453 (R): HA 4.841 4.841 4.248 0.593 RESID 453 (R): CA 56.649 56.649 56.468 0.181 RESID 453 (R): CB 30.144 30.144 29.458 0.686 RESID 453 (R): H 8.783 8.783 7.668 1.115 N HA C CA CB H RESID 357 (V): 0.005 0.128 ----- 0.923 -0.048 0.938 RESID 358 (N): -2.232 -0.041 ----- 0.992 -3.261 0.398 RESID 359 (E): 1.568 0.468 ----- -0.524 0.417 -0.145 RESID 360 (E): -0.495 0.282 ----- -0.128 0.070 -0.127 RESID 361 (A): 3.972 0.190 ----- 0.524 0.216 0.638 RESID 362 (R): 1.516 0.222 ----- 0.816 0.233 0.748 RESID 363 (K): 0.179 0.188 ----- -0.210 0.471 0.378 RESID 364 (F): 2.068 0.257 ----- 1.972 0.776 0.426 RESID 365 (T): -7.820 -0.019 ----- -0.208 -0.192 -0.171 RESID 366 (E): 1.411 0.178 ----- 0.062 -0.093 -0.246 RESID 367 (N): 4.231 0.234 ----- 0.258 0.194 0.574 RESID 368 (V): -0.988 0.704 ----- 0.247 -1.320 -0.130 RESID 369 (V): -0.848 0.403 ----- -0.198 0.671 0.817 RESID 370 (G): -1.613 ----- ----- -0.453 ----- -0.540 RESID 371 (G): -4.395 ----- ----- 2.255 ----- 0.596 RESID 372 (G): -0.986 ----- ----- 0.443 ----- 1.091 RESID 373 (E): -1.492 0.380 ----- -1.163 0.536 -0.038 RESID 374 (R): 0.036 -1.698 ----- 1.136 0.531 -0.167 RESID 375 (N): 2.434 -0.076 ----- 1.026 -1.912 -0.531 RESID 376 (R): -3.086 0.147 ----- 1.189 -0.029 -0.306 RESID 377 (L): -0.548 0.473 ----- -0.145 0.070 -0.090 RESID 378 (I): -1.462 0.182 ----- -1.185 -0.042 0.705 RESID 379 (Y): -1.958 -0.084 ----- 0.692 1.161 0.167 RESID 380 (C): -1.129 0.053 ----- 0.136 -1.033 -0.093 RESID 381 (S): 0.503 0.356 ----- -0.456 0.033 0.539 RESID 382 (N): -1.682 0.198 ----- -0.249 0.759 -0.326 RESID 383 (L): -4.050 -0.030 ----- -0.212 -0.157 1.314 RESID 384 (P): ----- 0.183 ----- 0.735 -0.717 ----- RESID 385 (F): 5.402 0.288 ----- 0.239 -1.504 0.628 RESID 386 (S): -0.780 0.064 ----- -0.068 0.108 0.252 RESID 387 (T): 1.436 -0.088 ----- 2.168 -0.302 0.213 RESID 388 (A): 5.745 0.386 ----- -0.541 -0.213 1.271 RESID 389 (K): 1.101 0.019 ----- 1.599 0.030 0.225 RESID 390 (S): -2.736 0.185 ----- 0.519 -1.095 0.289 RESID 391 (D): -2.289 0.121 ----- 0.269 0.297 -0.406 RESID 392 (L): -4.085 0.111 ----- -0.802 0.124 -0.376 RESID 393 (Y): -0.269 0.035 ----- 1.459 -0.067 -0.489 RESID 394 (D): -1.578 0.200 ----- 0.646 -0.414 0.316 RESID 395 (L): -2.658 0.453 ----- -0.183 0.685 0.130 RESID 396 (F): 0.149 -0.324 ----- 3.312 -1.672 0.766 RESID 397 (E): 0.810 1.306 ----- -0.138 -0.181 1.154 RESID 398 (T): -4.915 0.196 ----- -0.188 1.054 -0.094 RESID 399 (I): 0.473 0.334 ----- -1.840 -0.632 -0.373 RESID 400 (G): -0.374 ----- ----- -0.246 ----- -0.244 RESID 401 (K): -1.719 -0.169 ----- 2.214 -3.377 0.538 RESID 402 (V): 11.465 -0.093 ----- 0.218 -1.264 1.031 RESID 403 (N): 2.497 0.032 ----- 0.227 -1.076 0.082 RESID 404 (N): -4.482 0.057 ----- -0.090 3.026 0.147 RESID 405 (A): -2.207 -0.222 ----- 1.399 -0.777 0.354 RESID 406 (E): -3.822 0.336 ----- -1.728 2.089 -0.585 RESID 407 (L): -1.456 0.106 ----- 0.659 -0.618 0.404 RESID 408 (R): -1.631 0.591 ----- 0.017 -0.005 0.140 RESID 409 (Y): 6.115 0.012 ----- 1.553 1.022 0.926 RESID 410 (D): 0.374 0.110 ----- -1.947 -0.397 0.984 RESID 411 (S): -1.671 0.073 ----- 1.413 -0.622 0.373 RESID 412 (K): 2.147 0.329 ----- -0.905 -0.898 0.821 RESID 413 (G): 2.296 ----- ----- 1.192 ----- 0.593 RESID 414 (A): 1.976 0.616 ----- 0.227 -0.841 1.157 RESID 415 (P): ----- -0.226 ----- 1.047 1.892 ----- RESID 416 (T): -11.303 0.543 ----- -1.978 3.499 -0.677 RESID 417 (G): 4.091 ----- ----- 1.599 ----- 0.205 RESID 418 (I): -1.178 0.426 ----- -0.556 -1.352 0.153 RESID 419 (A): -0.645 0.028 ----- -0.241 2.781 0.604 RESID 420 (V): -1.661 0.163 ----- -0.323 -1.333 -0.503 RESID 421 (V): 0.089 0.176 ----- 0.512 0.693 -0.057 RESID 422 (E): -0.243 0.438 ----- 0.266 2.059 0.555 RESID 423 (Y): 1.408 0.439 ----- 1.846 0.030 0.533 RESID 424 (D): 0.090 0.270 ----- 1.361 1.088 -0.510 RESID 425 (N): -0.028 0.477 ----- -1.299 0.549 1.719 RESID 426 (V): -0.249 -0.112 ----- 0.212 -0.447 0.200 RESID 427 (D): 2.316 0.125 ----- 0.268 -0.916 -0.393 RESID 428 (D): -2.751 0.234 ----- -0.391 -0.453 -0.273 RESID 429 (A): 1.081 0.094 ----- 0.706 0.074 -0.301 RESID 430 (D): -1.767 0.031 ----- 0.527 -0.736 0.243 RESID 431 (V): 1.705 0.117 ----- -0.089 -0.543 0.280 RESID 432 (C): 1.300 -0.016 ----- -0.413 -1.235 0.511 RESID 433 (I): 1.969 -0.263 ----- 2.120 0.726 -0.097 RESID 434 (E): 1.386 -0.217 ----- 3.078 -0.477 -0.026 RESID 435 (R): -4.207 0.064 ----- 0.631 -0.092 1.064 RESID 436 (L): -3.168 0.572 ----- -0.872 0.855 0.978 RESID 437 (N): 0.094 0.133 ----- 2.044 1.164 -0.016 RESID 438 (N): 7.008 -0.020 ----- 1.844 -0.761 1.117 RESID 439 (Y): -2.030 0.345 ----- -1.276 2.008 0.251 RESID 440 (N): -0.339 0.364 ----- -0.138 1.116 -0.206 RESID 441 (Y): 2.942 0.415 ----- -0.846 0.596 0.602 RESID 442 (G): -2.076 ----- ----- 1.698 ----- -0.165 RESID 443 (G): -2.378 ----- ----- -0.056 ----- -0.639 RESID 444 (C): 0.484 0.093 ----- 0.153 0.330 0.191 RESID 445 (D): -3.792 0.420 ----- -1.500 -0.051 -0.059 RESID 446 (L): 0.911 0.439 ----- 0.760 -0.222 1.282 RESID 447 (D): 0.409 0.572 ----- -0.438 -1.109 0.023 RESID 448 (I): -0.065 0.421 ----- 0.187 0.081 -0.034 RESID 449 (S): 0.849 -0.027 ----- 1.388 0.050 0.016 RESID 450 (Y): -3.482 0.295 ----- -0.774 -0.133 -0.495 RESID 451 (A): -2.788 0.316 ----- -0.372 0.976 1.015 RESID 452 (K): -0.310 0.228 ----- -0.107 3.326 1.335 RESID 453 (R): 3.965 0.593 ----- 0.181 0.686 1.115 DATA CS_STAT_INFO N RMS: 3.044 ppm Count: 95 Average Difference: 0.252 +/- 3.050 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 106 Average Difference: -0.204 +/- 0.334 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: 1.100 ppm Count: 98 Average Difference: -0.292 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 90 Average Difference: -0.056 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 95 Average Difference: -0.276 +/- 0.551 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.738 0.032 RESID 356 (S): CA 58.321 58.321 57.883 0.438 RESID 356 (S): CB 64.174 64.174 64.810 -0.636 RESID 357 (V): N 121.456 121.456 120.470 0.986 RESID 357 (V): HA 4.324 4.324 4.368 -0.044 RESID 357 (V): CA 62.889 62.889 62.141 0.748 RESID 357 (V): CB 32.930 32.930 34.409 -1.479 RESID 357 (V): H 8.587 8.587 8.362 0.225 RESID 358 (N): N 121.843 121.843 125.632 -3.789 RESID 358 (N): HA 4.936 4.936 5.042 -0.106 RESID 358 (N): CA 53.511 53.511 52.480 1.031 RESID 358 (N): CB 38.739 38.739 41.147 -2.408 RESID 358 (N): H 8.707 8.707 8.333 0.374 RESID 359 (E): N 122.284 122.284 120.722 1.562 RESID 359 (E): HA 4.379 4.379 4.071 0.308 RESID 359 (E): CA 58.808 58.808 58.715 0.093 RESID 359 (E): CB 30.002 30.002 29.828 0.174 RESID 359 (E): H 8.757 8.757 8.773 -0.016 RESID 360 (E): N 119.821 119.821 120.662 -0.841 RESID 360 (E): HA 4.317 4.317 4.066 0.251 RESID 360 (E): CA 59.132 59.132 59.596 -0.464 RESID 360 (E): CB 29.336 29.336 29.152 0.184 RESID 360 (E): H 8.696 8.696 8.597 0.099 RESID 361 (A): N 123.471 123.471 117.199 6.272 RESID 361 (A): HA 4.410 4.410 4.534 -0.124 RESID 361 (A): CA 54.949 54.949 53.256 1.693 RESID 361 (A): CB 18.709 18.709 18.272 0.437 RESID 361 (A): H 8.283 8.283 8.333 -0.050 RESID 362 (R): N 119.019 119.019 118.928 0.091 RESID 362 (R): HA 4.376 4.376 4.153 0.223 RESID 362 (R): CA 58.806 58.806 59.137 -0.331 RESID 362 (R): CB 30.231 30.231 30.841 -0.610 RESID 362 (R): H 8.237 8.237 7.660 0.577 RESID 363 (K): N 118.549 118.549 118.604 -0.055 RESID 363 (K): HA 4.317 4.317 4.022 0.295 RESID 363 (K): CA 58.595 58.595 59.368 -0.773 RESID 363 (K): CB 32.524 32.524 32.502 0.022 RESID 363 (K): H 8.429 8.429 7.717 0.712 RESID 364 (F): N 119.023 119.023 116.328 2.695 RESID 364 (F): HA 4.598 4.598 4.356 0.242 RESID 364 (F): CA 61.240 61.240 59.074 2.166 RESID 364 (F): CB 40.211 40.211 39.418 0.793 RESID 364 (F): H 8.247 8.247 8.374 -0.127 RESID 365 (T): N 102.103 102.103 109.427 -7.324 RESID 365 (T): HA 4.370 4.370 4.344 0.026 RESID 365 (T): CA 61.774 61.774 61.812 -0.038 RESID 365 (T): CB 70.321 70.321 70.408 -0.087 RESID 365 (T): H 7.761 7.761 7.847 -0.086 RESID 366 (E): N 124.823 124.823 122.863 1.960 RESID 366 (E): HA 4.474 4.474 4.414 0.060 RESID 366 (E): CA 57.183 57.183 57.416 -0.233 RESID 366 (E): CB 30.673 30.673 30.647 0.026 RESID 366 (E): H 7.940 7.940 8.154 -0.214 RESID 367 (N): N 118.676 118.676 117.443 1.233 RESID 367 (N): HA 4.611 4.611 4.315 0.296 RESID 367 (N): CA 54.081 54.081 55.034 -0.953 RESID 367 (N): CB 37.313 37.313 36.921 0.392 RESID 367 (N): H 9.339 9.339 8.833 0.506 RESID 368 (V): N 115.643 115.643 121.127 -5.484 RESID 368 (V): HA 5.119 5.119 3.700 1.419 RESID 368 (V): CA 60.907 60.907 64.516 -3.608 RESID 368 (V): CB 33.792 33.792 31.999 1.793 RESID 368 (V): H 7.280 7.280 7.731 -0.451 RESID 369 (V): N 121.508 121.508 120.801 0.707 RESID 369 (V): HA 4.349 4.349 3.718 0.631 RESID 369 (V): CA 59.471 59.471 58.704 0.767 RESID 369 (V): CB 35.682 35.682 35.556 0.126 RESID 369 (V): H 8.851 8.851 7.382 1.469 RESID 370 (G): N 105.193 105.193 107.123 -1.930 RESID 370 (G): CA 43.535 43.535 43.873 -0.339 RESID 370 (G): H 7.294 7.294 7.767 -0.473 RESID 371 (G): N 104.801 104.801 108.804 -4.003 RESID 371 (G): CA 47.011 47.011 44.822 2.189 RESID 371 (G): H 8.546 8.546 7.909 0.637 RESID 372 (G): N 106.869 106.869 107.966 -1.097 RESID 372 (G): CA 44.434 44.434 44.041 0.393 RESID 372 (G): H 9.196 9.196 8.095 1.101 RESID 373 (E): N 117.923 117.923 119.437 -1.514 RESID 373 (E): HA 4.499 4.499 4.129 0.370 RESID 373 (E): CA 55.544 55.544 56.661 -1.117 RESID 373 (E): CB 31.018 31.018 30.482 0.536 RESID 373 (E): H 8.384 8.384 8.416 -0.032 RESID 374 (R): N 120.877 120.877 120.754 0.123 RESID 374 (R): HA 1.388 1.388 3.077 -1.689 RESID 374 (R): CA 57.419 57.419 56.333 1.086 RESID 374 (R): CB 30.109 30.109 29.599 0.510 RESID 374 (R): H 8.280 8.280 8.446 -0.166 RESID 375 (N): N 122.499 122.499 120.387 2.112 RESID 375 (N): HA 4.773 4.773 4.854 -0.081 RESID 375 (N): CA 53.010 53.010 51.985 1.025 RESID 375 (N): CB 39.421 39.421 41.177 -1.756 RESID 375 (N): H 7.401 7.401 7.932 -0.531 RESID 376 (R): N 115.074 115.074 118.085 -3.011 RESID 376 (R): HA 4.468 4.468 4.369 0.099 RESID 376 (R): CA 58.536 58.536 57.700 0.836 RESID 376 (R): CB 29.990 29.990 30.104 -0.114 RESID 376 (R): H 8.345 8.345 8.559 -0.214 RESID 377 (L): N 121.453 121.453 122.116 -0.663 RESID 377 (L): HA 5.292 5.292 4.761 0.531 RESID 377 (L): CA 54.172 54.172 54.392 -0.220 RESID 377 (L): CB 44.954 44.954 44.623 0.331 RESID 377 (L): H 7.998 7.998 8.206 -0.208 RESID 378 (I): N 125.635 125.635 127.405 -1.770 RESID 378 (I): HA 5.020 5.020 4.803 0.217 RESID 378 (I): CA 57.333 57.333 58.550 -1.217 RESID 378 (I): CB 39.954 39.954 39.942 0.012 RESID 378 (I): H 9.929 9.929 9.070 0.859 RESID 379 (Y): N 127.743 127.743 129.747 -2.004 RESID 379 (Y): HA 4.888 4.888 4.942 -0.054 RESID 379 (Y): CA 57.413 57.413 56.895 0.518 RESID 379 (Y): CB 41.857 41.857 40.514 1.343 RESID 379 (Y): H 9.537 9.537 9.270 0.267 RESID 380 (C): N 127.976 127.976 128.518 -0.542 RESID 380 (C): HA 5.714 5.714 5.590 0.124 RESID 380 (C): CA 55.928 55.928 55.616 0.312 RESID 380 (C): CB 29.477 29.477 30.290 -0.813 RESID 380 (C): H 8.654 8.654 8.723 -0.069 RESID 381 (S): N 121.855 121.855 121.099 0.756 RESID 381 (S): HA 5.571 5.571 5.257 0.314 RESID 381 (S): CA 56.598 56.598 56.725 -0.127 RESID 381 (S): CB 66.425 66.425 66.206 0.220 RESID 381 (S): H 9.601 9.601 9.103 0.498 RESID 382 (N): N 115.900 115.900 117.564 -1.664 RESID 382 (N): HA 4.615 4.615 4.406 0.209 RESID 382 (N): CA 54.087 54.087 54.077 0.010 RESID 382 (N): CB 38.633 38.633 37.713 0.920 RESID 382 (N): H 8.339 8.339 8.537 -0.198 RESID 383 (L): N 115.831 115.831 119.211 -3.380 RESID 383 (L): HA 4.459 4.459 4.445 0.014 RESID 383 (L): CA 54.323 54.323 54.749 -0.426 RESID 383 (L): CB 41.547 41.547 41.706 -0.159 RESID 383 (L): H 9.077 9.077 7.651 1.426 RESID 384 (P): HA 4.724 4.724 4.552 0.172 RESID 384 (P): CA 63.157 63.157 62.445 0.712 RESID 384 (P): CB 31.730 31.730 32.433 -0.703 RESID 385 (F): N 126.487 126.487 122.323 4.164 RESID 385 (F): HA 4.720 4.720 4.339 0.381 RESID 385 (F): CA 59.433 59.433 59.821 -0.388 RESID 385 (F): CB 37.446 37.446 39.176 -1.730 RESID 385 (F): H 9.537 9.537 8.991 0.546 RESID 386 (S): N 111.529 111.529 113.062 -1.533 RESID 386 (S): HA 4.583 4.583 4.486 0.097 RESID 386 (S): CA 58.530 58.530 58.023 0.506 RESID 386 (S): CB 63.170 63.170 63.148 0.022 RESID 386 (S): H 8.155 8.155 8.187 -0.032 RESID 387 (T): N 120.174 120.174 118.333 1.841 RESID 387 (T): HA 4.219 4.219 4.264 -0.045 RESID 387 (T): CA 65.865 65.865 64.588 1.277 RESID 387 (T): CB 69.511 69.511 69.636 -0.125 RESID 387 (T): H 7.749 7.749 7.452 0.297 RESID 388 (A): N 131.537 131.537 125.907 5.630 RESID 388 (A): HA 5.097 5.097 4.714 0.383 RESID 388 (A): CA 50.214 50.214 50.651 -0.438 RESID 388 (A): CB 21.623 21.623 21.710 -0.087 RESID 388 (A): H 9.811 9.811 8.573 1.238 RESID 389 (K): N 123.180 123.180 121.627 1.553 RESID 389 (K): HA 4.046 4.046 4.059 -0.013 RESID 389 (K): CA 61.414 61.414 59.799 1.615 RESID 389 (K): CB 32.481 32.481 32.361 0.120 RESID 389 (K): H 9.292 9.292 9.025 0.267 RESID 390 (S): N 111.090 111.090 113.625 -2.535 RESID 390 (S): HA 4.451 4.451 4.287 0.164 RESID 390 (S): CA 61.697 61.697 61.612 0.085 RESID 390 (S): CB 61.736 61.736 62.531 -0.795 RESID 390 (S): H 8.803 8.803 8.492 0.311 RESID 391 (D): N 120.920 120.920 123.181 -2.261 RESID 391 (D): HA 4.720 4.720 4.606 0.114 RESID 391 (D): CA 57.324 57.324 57.076 0.248 RESID 391 (D): CB 41.457 41.457 41.127 0.330 RESID 391 (D): H 7.309 7.309 7.730 -0.421 RESID 392 (L): N 118.028 118.028 122.183 -4.155 RESID 392 (L): HA 4.229 4.229 4.109 0.120 RESID 392 (L): CA 57.555 57.555 58.421 -0.866 RESID 392 (L): CB 42.327 42.327 42.208 0.119 RESID 392 (L): H 8.117 8.117 8.468 -0.351 RESID 393 (Y): N 118.029 118.029 118.443 -0.414 RESID 393 (Y): HA 3.983 3.983 4.005 -0.022 RESID 393 (Y): CA 64.047 64.047 62.719 1.328 RESID 393 (Y): CB 38.014 38.014 38.217 -0.203 RESID 393 (Y): H 7.979 7.979 8.541 -0.562 RESID 394 (D): N 117.161 117.161 118.949 -1.788 RESID 394 (D): HA 4.564 4.564 4.381 0.183 RESID 394 (D): CA 57.607 57.607 57.127 0.480 RESID 394 (D): CB 40.619 40.619 40.947 -0.328 RESID 394 (D): H 8.104 8.104 7.733 0.371 RESID 395 (L): N 117.683 117.683 120.555 -2.872 RESID 395 (L): HA 4.363 4.363 3.869 0.494 RESID 395 (L): CA 57.470 57.470 57.937 -0.467 RESID 395 (L): CB 42.586 42.586 41.796 0.790 RESID 395 (L): H 7.967 7.967 7.961 0.006 RESID 396 (F): N 116.010 116.010 115.742 0.268 RESID 396 (F): HA 4.223 4.223 4.508 -0.285 RESID 396 (F): CA 63.243 63.243 59.936 3.307 RESID 396 (F): CB 37.506 37.506 38.705 -1.199 RESID 396 (F): H 8.825 8.825 8.192 0.633 RESID 397 (E): N 120.436 120.436 119.508 0.928 RESID 397 (E): HA 5.502 5.502 4.165 1.337 RESID 397 (E): CA 58.463 58.463 59.134 -0.671 RESID 397 (E): CB 28.981 28.981 28.878 0.103 RESID 397 (E): H 9.212 9.212 8.116 1.096 RESID 398 (T): N 109.592 109.592 112.039 -2.447 RESID 398 (T): HA 4.338 4.338 4.067 0.271 RESID 398 (T): CA 64.804 64.804 64.890 -0.086 RESID 398 (T): CB 69.590 69.590 68.441 1.149 RESID 398 (T): H 7.480 7.480 7.514 -0.034 RESID 399 (I): N 119.695 119.695 119.495 0.200 RESID 399 (I): HA 4.134 4.134 3.765 0.369 RESID 399 (I): CA 60.923 60.923 62.901 -1.978 RESID 399 (I): CB 37.587 37.587 38.081 -0.494 RESID 399 (I): H 7.296 7.296 7.535 -0.239 RESID 400 (G): N 104.024 104.024 103.987 0.037 RESID 400 (G): CA 44.798 44.798 45.004 -0.206 RESID 400 (G): H 7.314 7.314 7.516 -0.202 RESID 401 (K): N 117.442 117.442 119.640 -2.198 RESID 401 (K): HA 4.494 4.494 5.066 -0.572 RESID 401 (K): CA 58.091 58.091 55.419 2.672 RESID 401 (K): CB 33.144 33.144 37.093 -3.949 RESID 401 (K): H 8.481 8.481 7.927 0.554 RESID 402 (V): N 129.759 129.759 118.561 11.198 RESID 402 (V): HA 4.204 4.204 4.299 -0.095 RESID 402 (V): CA 61.597 61.597 61.318 0.279 RESID 402 (V): CB 34.120 34.120 34.896 -0.776 RESID 402 (V): H 9.525 9.525 9.026 0.499 RESID 403 (N): N 125.421 125.421 121.147 4.274 RESID 403 (N): HA 4.950 4.950 4.855 0.095 RESID 403 (N): CA 54.198 54.198 53.440 0.758 RESID 403 (N): CB 39.398 39.398 40.722 -1.324 RESID 403 (N): H 9.127 9.127 8.975 0.152 RESID 404 (N): N 114.950 114.950 119.641 -4.691 RESID 404 (N): HA 4.935 4.935 4.881 0.054 RESID 404 (N): CA 52.914 52.914 52.892 0.022 RESID 404 (N): CB 42.671 42.671 39.637 3.034 RESID 404 (N): H 7.571 7.571 7.400 0.171 RESID 405 (A): N 125.156 125.156 127.392 -2.236 RESID 405 (A): HA 5.218 5.218 5.430 -0.212 RESID 405 (A): CA 51.957 51.957 50.607 1.350 RESID 405 (A): CB 21.305 21.305 22.113 -0.807 RESID 405 (A): H 8.214 8.214 7.857 0.357 RESID 406 (E): N 117.348 117.348 120.512 -3.164 RESID 406 (E): HA 4.941 4.941 4.633 0.308 RESID 406 (E): CA 54.067 54.067 55.567 -1.500 RESID 406 (E): CB 35.532 35.532 33.234 2.298 RESID 406 (E): H 8.524 8.524 9.156 -0.632 RESID 407 (L): N 121.658 121.658 122.152 -0.494 RESID 407 (L): HA 4.787 4.787 4.748 0.039 RESID 407 (L): CA 54.610 54.610 53.896 0.714 RESID 407 (L): CB 43.028 43.028 43.778 -0.750 RESID 407 (L): H 9.193 9.193 8.664 0.529 RESID 408 (R): N 120.236 120.236 121.489 -1.253 RESID 408 (R): HA 4.692 4.692 4.033 0.659 RESID 408 (R): CA 55.373 55.373 55.292 0.081 RESID 408 (R): CB 31.488 31.488 31.837 -0.349 RESID 408 (R): H 8.543 8.543 8.395 0.148 RESID 409 (Y): N 129.582 129.582 121.705 7.877 RESID 409 (Y): HA 5.357 5.357 5.397 -0.040 RESID 409 (Y): CA 57.021 57.021 55.420 1.601 RESID 409 (Y): CB 41.020 41.020 40.589 0.431 RESID 409 (Y): H 9.225 9.225 8.232 0.993 RESID 410 (D): N 121.492 121.492 122.052 -0.560 RESID 410 (D): HA 4.879 4.879 4.709 0.170 RESID 410 (D): CA 52.763 52.763 55.864 -3.101 RESID 410 (D): CB 41.036 41.036 40.934 0.102 RESID 410 (D): H 9.465 9.465 8.692 0.773 RESID 411 (S): N 112.941 112.941 115.545 -2.604 RESID 411 (S): HA 4.466 4.466 4.445 0.021 RESID 411 (S): CA 61.313 61.313 60.494 0.819 RESID 411 (S): CB 62.961 62.961 63.969 -1.008 RESID 411 (S): H 8.707 8.707 8.237 0.470 RESID 412 (K): N 120.869 120.869 118.711 2.158 RESID 412 (K): HA 4.784 4.784 4.479 0.305 RESID 412 (K): CA 55.545 55.545 56.349 -0.805 RESID 412 (K): CB 32.453 32.453 33.571 -1.118 RESID 412 (K): H 8.522 8.522 7.893 0.629 RESID 413 (G): N 109.362 109.362 106.656 2.706 RESID 413 (G): CA 45.595 45.595 44.573 1.022 RESID 413 (G): H 8.530 8.530 7.856 0.674 RESID 414 (A): N 126.379 126.379 124.745 1.634 RESID 414 (A): HA 5.094 5.094 4.535 0.559 RESID 414 (A): CA 50.147 50.147 50.031 0.116 RESID 414 (A): CB 18.468 18.468 19.262 -0.794 RESID 414 (A): H 8.973 8.973 7.862 1.111 RESID 415 (P): HA 4.612 4.612 4.929 -0.317 RESID 415 (P): CA 63.235 63.235 62.229 1.006 RESID 415 (P): CB 33.214 33.214 31.693 1.521 RESID 416 (T): N 105.947 105.947 115.183 -9.236 RESID 416 (T): HA 4.626 4.626 4.251 0.375 RESID 416 (T): CA 61.766 61.766 62.139 -0.373 RESID 416 (T): CB 72.228 72.228 69.359 2.869 RESID 416 (T): H 8.057 8.057 8.504 -0.447 RESID 417 (G): N 113.129 113.129 108.895 4.234 RESID 417 (G): CA 46.439 46.439 44.903 1.536 RESID 417 (G): H 8.619 8.619 8.444 0.175 RESID 418 (I): N 119.665 119.665 120.463 -0.798 RESID 418 (I): HA 5.250 5.250 4.774 0.476 RESID 418 (I): CA 59.271 59.271 59.779 -0.508 RESID 418 (I): CB 40.316 40.316 41.569 -1.253 RESID 418 (I): H 7.655 7.655 7.140 0.515 RESID 419 (A): N 126.865 126.865 127.924 -1.059 RESID 419 (A): HA 5.195 5.195 5.200 -0.005 RESID 419 (A): CA 50.233 50.233 50.449 -0.216 RESID 419 (A): CB 25.826 25.826 23.116 2.711 RESID 419 (A): H 9.351 9.351 8.882 0.469 RESID 420 (V): N 117.478 117.478 119.227 -1.749 RESID 420 (V): HA 4.964 4.964 4.855 0.109 RESID 420 (V): CA 60.912 60.912 61.225 -0.313 RESID 420 (V): CB 34.342 34.342 35.738 -1.396 RESID 420 (V): H 8.341 8.341 8.907 -0.566 RESID 421 (V): N 126.379 126.379 126.370 0.009 RESID 421 (V): HA 4.453 4.453 4.249 0.204 RESID 421 (V): CA 61.204 61.204 60.849 0.354 RESID 421 (V): CB 35.675 35.675 34.743 0.932 RESID 421 (V): H 8.965 8.965 9.012 -0.047 RESID 422 (E): N 127.424 127.424 127.867 -0.443 RESID 422 (E): HA 5.155 5.155 4.832 0.323 RESID 422 (E): CA 54.843 54.843 54.748 0.095 RESID 422 (E): CB 33.800 33.800 31.694 2.106 RESID 422 (E): H 9.421 9.421 8.926 0.495 RESID 423 (Y): N 128.132 128.132 126.964 1.168 RESID 423 (Y): HA 4.901 4.901 4.446 0.455 RESID 423 (Y): CA 61.370 61.370 59.501 1.869 RESID 423 (Y): CB 39.371 39.371 39.556 -0.185 RESID 423 (Y): H 8.849 8.849 8.265 0.584 RESID 424 (D): N 119.634 119.634 119.915 -0.281 RESID 424 (D): HA 4.773 4.773 4.537 0.236 RESID 424 (D): CA 57.439 57.439 56.109 1.330 RESID 424 (D): CB 42.747 42.747 41.487 1.260 RESID 424 (D): H 8.220 8.220 8.800 -0.580 RESID 425 (N): N 115.552 115.552 112.881 2.671 RESID 425 (N): HA 5.258 5.258 4.820 0.438 RESID 425 (N): CA 51.376 51.376 52.412 -1.036 RESID 425 (N): CB 41.034 41.034 40.407 0.627 RESID 425 (N): H 9.411 9.411 7.553 1.858 RESID 426 (V): N 126.520 126.520 123.677 2.843 RESID 426 (V): HA 3.917 3.917 3.847 0.070 RESID 426 (V): CA 65.190 65.190 65.430 -0.240 RESID 426 (V): CB 31.822 31.822 32.293 -0.471 RESID 426 (V): H 9.154 9.154 8.753 0.401 RESID 427 (D): N 120.717 120.717 117.153 3.564 RESID 427 (D): HA 4.578 4.578 4.397 0.181 RESID 427 (D): CA 57.344 57.344 57.136 0.208 RESID 427 (D): CB 40.033 40.033 40.675 -0.642 RESID 427 (D): H 8.305 8.305 8.554 -0.249 RESID 428 (D): N 117.482 117.482 119.826 -2.344 RESID 428 (D): HA 4.462 4.462 4.219 0.243 RESID 428 (D): CA 56.490 56.490 56.656 -0.166 RESID 428 (D): CB 40.053 40.053 40.530 -0.477 RESID 428 (D): H 7.600 7.600 7.816 -0.216 RESID 429 (A): N 123.645 123.645 122.684 0.961 RESID 429 (A): HA 3.854 3.854 3.716 0.138 RESID 429 (A): CA 55.884 55.884 55.102 0.782 RESID 429 (A): CB 18.426 18.426 18.363 0.063 RESID 429 (A): H 7.153 7.153 7.414 -0.261 RESID 430 (D): N 115.821 115.821 116.351 -0.530 RESID 430 (D): HA 4.478 4.478 4.517 -0.039 RESID 430 (D): CA 57.568 57.568 56.631 0.937 RESID 430 (D): CB 40.307 40.307 41.011 -0.704 RESID 430 (D): H 8.029 8.029 7.781 0.248 RESID 431 (V): N 120.911 120.911 119.722 1.189 RESID 431 (V): HA 3.861 3.861 3.818 0.043 RESID 431 (V): CA 65.987 65.987 65.508 0.479 RESID 431 (V): CB 31.505 31.505 32.254 -0.749 RESID 431 (V): H 7.509 7.509 7.323 0.186 RESID 432 (C): N 121.808 121.808 120.292 1.516 RESID 432 (C): HA 3.953 3.953 3.966 -0.013 RESID 432 (C): CA 63.307 63.307 63.895 -0.588 RESID 432 (C): CB 26.151 26.151 27.304 -1.153 RESID 432 (C): H 8.601 8.601 8.230 0.371 RESID 433 (I): N 117.428 117.428 116.499 0.929 RESID 433 (I): HA 3.576 3.576 3.831 -0.255 RESID 433 (I): CA 65.891 65.891 64.049 1.842 RESID 433 (I): CB 38.339 38.339 37.505 0.834 RESID 433 (I): H 7.724 7.724 7.981 -0.257 RESID 434 (E): N 117.961 117.961 117.343 0.618 RESID 434 (E): HA 4.196 4.196 4.370 -0.174 RESID 434 (E): CA 59.655 59.655 57.504 2.151 RESID 434 (E): CB 30.386 30.386 30.405 -0.020 RESID 434 (E): H 7.663 7.663 7.758 -0.095 RESID 435 (R): N 114.681 114.681 119.188 -4.507 RESID 435 (R): HA 4.510 4.510 4.264 0.246 RESID 435 (R): CA 58.258 58.258 58.574 -0.316 RESID 435 (R): CB 31.932 31.932 31.188 0.744 RESID 435 (R): H 9.001 9.001 8.166 0.835 RESID 436 (L): N 115.828 115.828 117.112 -1.284 RESID 436 (L): HA 4.808 4.808 4.376 0.432 RESID 436 (L): CA 54.863 54.863 55.416 -0.553 RESID 436 (L): CB 43.002 43.002 42.634 0.368 RESID 436 (L): H 9.081 9.081 8.270 0.811 RESID 437 (N): N 117.474 117.474 117.153 0.321 RESID 437 (N): HA 4.795 4.795 4.590 0.205 RESID 437 (N): CA 56.019 56.019 54.833 1.186 RESID 437 (N): CB 38.676 38.676 38.408 0.268 RESID 437 (N): H 7.877 7.877 8.061 -0.184 RESID 438 (N): N 122.633 122.633 115.218 7.415 RESID 438 (N): HA 4.594 4.594 4.734 -0.140 RESID 438 (N): CA 55.766 55.766 52.675 3.091 RESID 438 (N): CB 38.424 38.424 39.998 -1.574 RESID 438 (N): H 9.348 9.348 7.856 1.492 RESID 439 (Y): N 121.536 121.536 122.910 -1.374 RESID 439 (Y): HA 4.598 4.598 4.423 0.175 RESID 439 (Y): CA 58.010 58.010 58.509 -0.499 RESID 439 (Y): CB 40.883 40.883 39.747 1.136 RESID 439 (Y): H 8.130 8.130 7.786 0.344 RESID 440 (N): N 126.630 126.630 126.400 0.230 RESID 440 (N): HA 5.138 5.138 4.765 0.373 RESID 440 (N): CA 53.649 53.649 53.570 0.079 RESID 440 (N): CB 39.446 39.446 38.489 0.957 RESID 440 (N): H 8.066 8.066 8.090 -0.024 RESID 441 (Y): N 129.758 129.758 126.919 2.839 RESID 441 (Y): HA 4.944 4.944 4.561 0.383 RESID 441 (Y): CA 55.910 55.910 56.855 -0.945 RESID 441 (Y): CB 41.290 41.290 40.584 0.706 RESID 441 (Y): H 9.249 9.249 8.629 0.620 RESID 442 (G): N 114.955 114.955 116.997 -2.042 RESID 442 (G): CA 46.869 46.869 45.142 1.727 RESID 442 (G): H 8.736 8.736 8.894 -0.158 RESID 443 (G): N 103.860 103.860 106.306 -2.446 RESID 443 (G): CA 45.179 45.179 45.264 -0.085 RESID 443 (G): H 7.790 7.790 8.440 -0.650 RESID 444 (C): N 120.702 120.702 119.933 0.769 RESID 444 (C): HA 4.711 4.711 4.646 0.065 RESID 444 (C): CA 58.227 58.227 57.976 0.251 RESID 444 (C): CB 31.053 31.053 30.906 0.147 RESID 444 (C): H 7.768 7.768 7.591 0.177 RESID 445 (D): N 122.912 122.912 126.601 -3.689 RESID 445 (D): HA 5.079 5.079 4.705 0.374 RESID 445 (D): CA 53.795 53.795 55.321 -1.526 RESID 445 (D): CB 40.366 40.366 40.446 -0.079 RESID 445 (D): H 8.674 8.674 8.719 -0.045 RESID 446 (L): N 127.057 127.057 126.096 0.961 RESID 446 (L): HA 4.580 4.580 4.265 0.315 RESID 446 (L): CA 56.412 56.412 55.829 0.583 RESID 446 (L): CB 42.372 42.372 42.725 -0.353 RESID 446 (L): H 9.273 9.273 8.339 0.934 RESID 447 (D): N 122.705 122.705 120.108 2.597 RESID 447 (D): HA 5.476 5.476 4.993 0.483 RESID 447 (D): CA 53.132 53.132 53.434 -0.302 RESID 447 (D): CB 42.474 42.474 43.629 -1.155 RESID 447 (D): H 8.425 8.425 8.278 0.147 RESID 448 (I): N 126.467 126.467 123.832 2.635 RESID 448 (I): HA 5.454 5.454 5.131 0.323 RESID 448 (I): CA 59.710 59.710 59.014 0.696 RESID 448 (I): CB 41.026 41.026 41.112 -0.086 RESID 448 (I): H 8.872 8.872 8.585 0.287 RESID 449 (S): N 120.237 120.237 118.948 1.289 RESID 449 (S): HA 4.684 4.684 4.673 0.011 RESID 449 (S): CA 57.284 57.284 56.173 1.111 RESID 449 (S): CB 65.778 65.778 65.426 0.352 RESID 449 (S): H 9.180 9.180 9.049 0.131 RESID 450 (Y): N 117.928 117.928 121.516 -3.588 RESID 450 (Y): HA 5.060 5.060 4.781 0.279 RESID 450 (Y): CA 59.237 59.237 59.909 -0.672 RESID 450 (Y): CB 38.449 38.449 38.599 -0.150 RESID 450 (Y): H 8.369 8.369 8.864 -0.495 RESID 451 (A): N 123.741 123.741 126.101 -2.360 RESID 451 (A): HA 4.974 4.974 4.807 0.167 RESID 451 (A): CA 51.045 51.045 51.189 -0.144 RESID 451 (A): CB 20.806 20.806 19.935 0.871 RESID 451 (A): H 9.552 9.552 8.758 0.794 RESID 452 (K): N 121.891 121.891 120.414 1.477 RESID 452 (K): HA 4.679 4.679 4.540 0.139 RESID 452 (K): CA 55.081 55.081 54.776 0.305 RESID 452 (K): CB 35.660 35.660 32.913 2.747 RESID 452 (K): H 9.301 9.301 8.080 1.221 RESID 453 (R): N 125.493 125.493 121.771 3.722 RESID 453 (R): HA 4.841 4.841 4.060 0.781 RESID 453 (R): CA 56.649 56.649 57.139 -0.490 RESID 453 (R): CB 30.144 30.144 29.838 0.306 RESID 453 (R): H 8.783 8.783 7.841 0.942 N HA C CA CB H RESID 357 (V): 0.986 -0.044 ----- 0.748 -1.479 0.225 RESID 358 (N): -3.789 -0.106 ----- 1.031 -2.408 0.374 RESID 359 (E): 1.562 0.308 ----- 0.093 0.174 -0.016 RESID 360 (E): -0.841 0.251 ----- -0.464 0.184 0.099 RESID 361 (A): 6.272 -0.124 ----- 1.693 0.437 -0.050 RESID 362 (R): 0.091 0.223 ----- -0.331 -0.610 0.577 RESID 363 (K): -0.055 0.295 ----- -0.773 0.022 0.712 RESID 364 (F): 2.695 0.242 ----- 2.166 0.793 -0.127 RESID 365 (T): -7.324 0.026 ----- -0.038 -0.087 -0.086 RESID 366 (E): 1.960 0.060 ----- -0.233 0.026 -0.214 RESID 367 (N): 1.233 0.296 ----- -0.953 0.392 0.506 RESID 368 (V): -5.484 1.419 ----- -3.608 1.793 -0.451 RESID 369 (V): 0.707 0.631 ----- 0.767 0.126 1.469 RESID 370 (G): -1.930 ----- ----- -0.339 ----- -0.473 RESID 371 (G): -4.003 ----- ----- 2.189 ----- 0.637 RESID 372 (G): -1.097 ----- ----- 0.393 ----- 1.101 RESID 373 (E): -1.514 0.370 ----- -1.117 0.536 -0.032 RESID 374 (R): 0.123 -1.689 ----- 1.086 0.510 -0.166 RESID 375 (N): 2.112 -0.081 ----- 1.025 -1.756 -0.531 RESID 376 (R): -3.011 0.099 ----- 0.836 -0.114 -0.214 RESID 377 (L): -0.663 0.531 ----- -0.220 0.331 -0.208 RESID 378 (I): -1.770 0.217 ----- -1.217 0.012 0.859 RESID 379 (Y): -2.004 -0.054 ----- 0.518 1.343 0.267 RESID 380 (C): -0.542 0.124 ----- 0.312 -0.813 -0.069 RESID 381 (S): 0.756 0.314 ----- -0.127 0.220 0.498 RESID 382 (N): -1.664 0.209 ----- 0.010 0.920 -0.198 RESID 383 (L): -3.380 0.014 ----- -0.426 -0.159 1.426 RESID 384 (P): ----- 0.172 ----- 0.712 -0.703 ----- RESID 385 (F): 4.164 0.381 ----- -0.388 -1.730 0.546 RESID 386 (S): -1.533 0.097 ----- 0.506 0.022 -0.032 RESID 387 (T): 1.841 -0.045 ----- 1.277 -0.125 0.297 RESID 388 (A): 5.630 0.383 ----- -0.438 -0.087 1.238 RESID 389 (K): 1.553 -0.013 ----- 1.615 0.120 0.267 RESID 390 (S): -2.535 0.164 ----- 0.085 -0.795 0.311 RESID 391 (D): -2.261 0.114 ----- 0.248 0.330 -0.421 RESID 392 (L): -4.155 0.120 ----- -0.866 0.119 -0.351 RESID 393 (Y): -0.414 -0.022 ----- 1.328 -0.203 -0.562 RESID 394 (D): -1.788 0.183 ----- 0.480 -0.328 0.371 RESID 395 (L): -2.872 0.494 ----- -0.467 0.790 0.006 RESID 396 (F): 0.268 -0.285 ----- 3.307 -1.199 0.633 RESID 397 (E): 0.928 1.337 ----- -0.671 0.103 1.096 RESID 398 (T): -2.447 0.271 ----- -0.086 1.149 -0.034 RESID 399 (I): 0.200 0.369 ----- -1.978 -0.494 -0.239 RESID 400 (G): 0.037 ----- ----- -0.206 ----- -0.202 RESID 401 (K): -2.198 -0.572 ----- 2.672 -3.949 0.554 RESID 402 (V): 11.198 -0.095 ----- 0.279 -0.776 0.499 RESID 403 (N): 4.274 0.095 ----- 0.758 -1.324 0.152 RESID 404 (N): -4.691 0.054 ----- 0.022 3.034 0.171 RESID 405 (A): -2.236 -0.212 ----- 1.350 -0.807 0.357 RESID 406 (E): -3.164 0.308 ----- -1.500 2.298 -0.632 RESID 407 (L): -0.494 0.039 ----- 0.714 -0.750 0.529 RESID 408 (R): -1.253 0.659 ----- 0.081 -0.349 0.148 RESID 409 (Y): 7.877 -0.040 ----- 1.601 0.431 0.993 RESID 410 (D): -0.560 0.170 ----- -3.101 0.102 0.773 RESID 411 (S): -2.604 0.021 ----- 0.819 -1.008 0.470 RESID 412 (K): 2.158 0.305 ----- -0.805 -1.118 0.629 RESID 413 (G): 2.706 ----- ----- 1.022 ----- 0.674 RESID 414 (A): 1.634 0.559 ----- 0.116 -0.794 1.111 RESID 415 (P): ----- -0.317 ----- 1.006 1.521 ----- RESID 416 (T): -9.236 0.375 ----- -0.373 2.869 -0.447 RESID 417 (G): 4.234 ----- ----- 1.536 ----- 0.175 RESID 418 (I): -0.798 0.476 ----- -0.508 -1.253 0.515 RESID 419 (A): -1.059 -0.005 ----- -0.216 2.711 0.469 RESID 420 (V): -1.749 0.109 ----- -0.313 -1.396 -0.566 RESID 421 (V): 0.009 0.204 ----- 0.354 0.932 -0.047 RESID 422 (E): -0.443 0.323 ----- 0.095 2.106 0.495 RESID 423 (Y): 1.168 0.455 ----- 1.869 -0.185 0.584 RESID 424 (D): -0.281 0.236 ----- 1.330 1.260 -0.580 RESID 425 (N): 2.671 0.438 ----- -1.036 0.627 1.858 RESID 426 (V): 2.843 0.070 ----- -0.240 -0.471 0.401 RESID 427 (D): 3.564 0.181 ----- 0.208 -0.642 -0.249 RESID 428 (D): -2.344 0.243 ----- -0.166 -0.477 -0.216 RESID 429 (A): 0.961 0.138 ----- 0.782 0.063 -0.261 RESID 430 (D): -0.530 -0.039 ----- 0.937 -0.704 0.248 RESID 431 (V): 1.189 0.043 ----- 0.479 -0.749 0.186 RESID 432 (C): 1.516 -0.013 ----- -0.588 -1.153 0.371 RESID 433 (I): 0.929 -0.255 ----- 1.842 0.834 -0.257 RESID 434 (E): 0.618 -0.174 ----- 2.151 -0.020 -0.095 RESID 435 (R): -4.507 0.246 ----- -0.316 0.744 0.835 RESID 436 (L): -1.284 0.432 ----- -0.553 0.368 0.811 RESID 437 (N): 0.321 0.205 ----- 1.186 0.268 -0.184 RESID 438 (N): 7.415 -0.140 ----- 3.091 -1.574 1.492 RESID 439 (Y): -1.374 0.175 ----- -0.499 1.136 0.344 RESID 440 (N): 0.230 0.373 ----- 0.079 0.957 -0.024 RESID 441 (Y): 2.839 0.383 ----- -0.945 0.706 0.620 RESID 442 (G): -2.042 ----- ----- 1.727 ----- -0.158 RESID 443 (G): -2.446 ----- ----- -0.085 ----- -0.650 RESID 444 (C): 0.769 0.065 ----- 0.251 0.147 0.177 RESID 445 (D): -3.689 0.374 ----- -1.526 -0.079 -0.045 RESID 446 (L): 0.961 0.315 ----- 0.583 -0.353 0.934 RESID 447 (D): 2.597 0.483 ----- -0.302 -1.155 0.147 RESID 448 (I): 2.635 0.323 ----- 0.696 -0.086 0.287 RESID 449 (S): 1.289 0.011 ----- 1.111 0.352 0.131 RESID 450 (Y): -3.588 0.279 ----- -0.672 -0.150 -0.495 RESID 451 (A): -2.360 0.167 ----- -0.144 0.871 0.794 RESID 452 (K): 1.477 0.139 ----- 0.305 2.747 1.221 RESID 453 (R): 3.722 0.781 ----- -0.490 0.306 0.942 DATA CS_STAT_INFO N RMS: 3.080 ppm Count: 95 Average Difference: 0.054 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 106 Average Difference: -0.200 +/- 0.362 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: 1.144 ppm Count: 98 Average Difference: -0.251 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.124 ppm Count: 90 Average Difference: -0.031 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 95 Average Difference: -0.263 +/- 0.539 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.324 0.446 RESID 356 (S): CA 58.321 58.321 58.138 0.183 RESID 356 (S): CB 64.174 64.174 63.666 0.508 RESID 357 (V): N 121.456 121.456 121.823 -0.367 RESID 357 (V): HA 4.324 4.324 4.243 0.081 RESID 357 (V): CA 62.889 62.889 61.856 1.033 RESID 357 (V): CB 32.930 32.930 33.933 -1.003 RESID 357 (V): H 8.587 8.587 8.190 0.397 RESID 358 (N): N 121.843 121.843 124.603 -2.760 RESID 358 (N): HA 4.936 4.936 4.704 0.232 RESID 358 (N): CA 53.511 53.511 53.084 0.427 RESID 358 (N): CB 38.739 38.739 39.425 -0.686 RESID 358 (N): H 8.707 8.707 8.626 0.081 RESID 359 (E): N 122.284 122.284 123.080 -0.796 RESID 359 (E): HA 4.379 4.379 3.918 0.461 RESID 359 (E): CA 58.808 58.808 58.959 -0.151 RESID 359 (E): CB 30.002 30.002 29.402 0.600 RESID 359 (E): H 8.757 8.757 8.967 -0.210 RESID 360 (E): N 119.821 119.821 120.552 -0.731 RESID 360 (E): HA 4.317 4.317 4.036 0.281 RESID 360 (E): CA 59.132 59.132 59.094 0.038 RESID 360 (E): CB 29.336 29.336 29.273 0.063 RESID 360 (E): H 8.696 8.696 8.717 -0.021 RESID 361 (A): N 123.471 123.471 119.723 3.748 RESID 361 (A): HA 4.410 4.410 4.022 0.388 RESID 361 (A): CA 54.949 54.949 54.708 0.242 RESID 361 (A): CB 18.709 18.709 18.573 0.136 RESID 361 (A): H 8.283 8.283 7.810 0.473 RESID 362 (R): N 119.019 119.019 117.126 1.893 RESID 362 (R): HA 4.376 4.376 4.166 0.210 RESID 362 (R): CA 58.806 58.806 57.749 1.057 RESID 362 (R): CB 30.231 30.231 30.182 0.049 RESID 362 (R): H 8.237 8.237 7.590 0.647 RESID 363 (K): N 118.549 118.549 119.865 -1.316 RESID 363 (K): HA 4.317 4.317 4.107 0.210 RESID 363 (K): CA 58.595 58.595 59.134 -0.539 RESID 363 (K): CB 32.524 32.524 31.963 0.561 RESID 363 (K): H 8.429 8.429 8.370 0.059 RESID 364 (F): N 119.023 119.023 117.964 1.059 RESID 364 (F): HA 4.598 4.598 4.312 0.286 RESID 364 (F): CA 61.240 61.240 59.553 1.687 RESID 364 (F): CB 40.211 40.211 39.291 0.920 RESID 364 (F): H 8.247 8.247 8.000 0.247 RESID 365 (T): N 102.103 102.103 108.719 -6.616 RESID 365 (T): HA 4.370 4.370 4.304 0.066 RESID 365 (T): CA 61.774 61.774 61.915 -0.141 RESID 365 (T): CB 70.321 70.321 70.457 -0.135 RESID 365 (T): H 7.761 7.761 7.909 -0.148 RESID 366 (E): N 124.823 124.823 122.888 1.935 RESID 366 (E): HA 4.474 4.474 4.398 0.076 RESID 366 (E): CA 57.183 57.183 56.442 0.741 RESID 366 (E): CB 30.673 30.673 31.124 -0.451 RESID 366 (E): H 7.940 7.940 8.027 -0.087 RESID 367 (N): N 118.676 118.676 120.185 -1.509 RESID 367 (N): HA 4.611 4.611 4.380 0.231 RESID 367 (N): CA 54.081 54.081 54.428 -0.347 RESID 367 (N): CB 37.313 37.313 38.522 -1.209 RESID 367 (N): H 9.339 9.339 8.875 0.464 RESID 368 (V): N 115.643 115.643 117.854 -2.211 RESID 368 (V): HA 5.119 5.119 4.485 0.634 RESID 368 (V): CA 60.907 60.907 62.138 -1.231 RESID 368 (V): CB 33.792 33.792 32.642 1.150 RESID 368 (V): H 7.280 7.280 7.317 -0.037 RESID 369 (V): N 121.508 121.508 121.442 0.066 RESID 369 (V): HA 4.349 4.349 4.018 0.331 RESID 369 (V): CA 59.471 59.471 59.438 0.033 RESID 369 (V): CB 35.682 35.682 34.883 0.799 RESID 369 (V): H 8.851 8.851 8.521 0.330 RESID 370 (G): N 105.193 105.193 109.712 -4.519 RESID 370 (G): CA 43.535 43.535 44.228 -0.693 RESID 370 (G): H 7.294 7.294 7.698 -0.404 RESID 371 (G): N 104.801 104.801 110.538 -5.737 RESID 371 (G): CA 47.011 47.011 44.819 2.192 RESID 371 (G): H 8.546 8.546 7.939 0.607 RESID 372 (G): N 106.869 106.869 108.610 -1.741 RESID 372 (G): CA 44.434 44.434 44.050 0.384 RESID 372 (G): H 9.196 9.196 8.066 1.130 RESID 373 (E): N 117.923 117.923 118.934 -1.011 RESID 373 (E): HA 4.499 4.499 4.107 0.392 RESID 373 (E): CA 55.544 55.544 56.494 -0.950 RESID 373 (E): CB 31.018 31.018 30.585 0.433 RESID 373 (E): H 8.384 8.384 8.497 -0.113 RESID 374 (R): N 120.877 120.877 120.342 0.535 RESID 374 (R): HA 1.388 1.388 2.831 -1.443 RESID 374 (R): CA 57.419 57.419 56.270 1.149 RESID 374 (R): CB 30.109 30.109 29.182 0.927 RESID 374 (R): H 8.280 8.280 8.404 -0.124 RESID 375 (N): N 122.499 122.499 122.002 0.497 RESID 375 (N): HA 4.773 4.773 4.971 -0.198 RESID 375 (N): CA 53.010 53.010 51.628 1.382 RESID 375 (N): CB 39.421 39.421 41.568 -2.147 RESID 375 (N): H 7.401 7.401 7.930 -0.529 RESID 376 (R): N 115.074 115.074 116.825 -1.751 RESID 376 (R): HA 4.468 4.468 4.193 0.275 RESID 376 (R): CA 58.536 58.536 58.266 0.270 RESID 376 (R): CB 29.990 29.990 30.094 -0.104 RESID 376 (R): H 8.345 8.345 8.715 -0.370 RESID 377 (L): N 121.453 121.453 120.980 0.473 RESID 377 (L): HA 5.292 5.292 4.745 0.547 RESID 377 (L): CA 54.172 54.172 54.948 -0.776 RESID 377 (L): CB 44.954 44.954 43.532 1.422 RESID 377 (L): H 7.998 7.998 7.576 0.422 RESID 378 (I): N 125.635 125.635 127.545 -1.910 RESID 378 (I): HA 5.020 5.020 4.744 0.276 RESID 378 (I): CA 57.333 57.333 58.619 -1.286 RESID 378 (I): CB 39.954 39.954 39.725 0.229 RESID 378 (I): H 9.929 9.929 9.093 0.836 RESID 379 (Y): N 127.743 127.743 129.816 -2.073 RESID 379 (Y): HA 4.888 4.888 4.947 -0.059 RESID 379 (Y): CA 57.413 57.413 56.868 0.544 RESID 379 (Y): CB 41.857 41.857 40.438 1.419 RESID 379 (Y): H 9.537 9.537 9.276 0.261 RESID 380 (C): N 127.976 127.976 128.422 -0.446 RESID 380 (C): HA 5.714 5.714 5.577 0.137 RESID 380 (C): CA 55.928 55.928 55.587 0.341 RESID 380 (C): CB 29.477 29.477 30.392 -0.915 RESID 380 (C): H 8.654 8.654 8.698 -0.044 RESID 381 (S): N 121.855 121.855 120.766 1.089 RESID 381 (S): HA 5.571 5.571 5.249 0.322 RESID 381 (S): CA 56.598 56.598 56.787 -0.189 RESID 381 (S): CB 66.425 66.425 66.172 0.253 RESID 381 (S): H 9.601 9.601 9.126 0.475 RESID 382 (N): N 115.900 115.900 116.985 -1.085 RESID 382 (N): HA 4.615 4.615 4.420 0.195 RESID 382 (N): CA 54.087 54.087 54.223 -0.136 RESID 382 (N): CB 38.633 38.633 37.870 0.763 RESID 382 (N): H 8.339 8.339 8.727 -0.388 RESID 383 (L): N 115.831 115.831 119.573 -3.742 RESID 383 (L): HA 4.459 4.459 4.475 -0.016 RESID 383 (L): CA 54.323 54.323 54.642 -0.319 RESID 383 (L): CB 41.547 41.547 41.843 -0.296 RESID 383 (L): H 9.077 9.077 7.684 1.393 RESID 384 (P): HA 4.724 4.724 4.527 0.197 RESID 384 (P): CA 63.157 63.157 62.357 0.800 RESID 384 (P): CB 31.730 31.730 32.586 -0.856 RESID 385 (F): N 126.487 126.487 121.381 5.106 RESID 385 (F): HA 4.720 4.720 4.411 0.309 RESID 385 (F): CA 59.433 59.433 59.581 -0.149 RESID 385 (F): CB 37.446 37.446 38.885 -1.439 RESID 385 (F): H 9.537 9.537 8.843 0.694 RESID 386 (S): N 111.529 111.529 112.751 -1.222 RESID 386 (S): HA 4.583 4.583 4.455 0.129 RESID 386 (S): CA 58.530 58.530 58.564 -0.034 RESID 386 (S): CB 63.170 63.170 63.218 -0.048 RESID 386 (S): H 8.155 8.155 7.885 0.270 RESID 387 (T): N 120.174 120.174 118.283 1.891 RESID 387 (T): HA 4.219 4.219 4.301 -0.082 RESID 387 (T): CA 65.865 65.865 63.748 2.117 RESID 387 (T): CB 69.511 69.511 69.874 -0.363 RESID 387 (T): H 7.749 7.749 7.511 0.238 RESID 388 (A): N 131.537 131.537 125.405 6.132 RESID 388 (A): HA 5.097 5.097 4.708 0.389 RESID 388 (A): CA 50.214 50.214 50.759 -0.545 RESID 388 (A): CB 21.623 21.623 21.839 -0.216 RESID 388 (A): H 9.811 9.811 8.532 1.279 RESID 389 (K): N 123.180 123.180 121.826 1.354 RESID 389 (K): HA 4.046 4.046 4.041 0.005 RESID 389 (K): CA 61.414 61.414 59.844 1.570 RESID 389 (K): CB 32.481 32.481 32.408 0.073 RESID 389 (K): H 9.292 9.292 9.075 0.217 RESID 390 (S): N 111.090 111.090 113.611 -2.521 RESID 390 (S): HA 4.451 4.451 4.281 0.170 RESID 390 (S): CA 61.697 61.697 61.615 0.082 RESID 390 (S): CB 61.736 61.736 62.538 -0.802 RESID 390 (S): H 8.803 8.803 8.497 0.306 RESID 391 (D): N 120.920 120.920 123.170 -2.250 RESID 391 (D): HA 4.720 4.720 4.607 0.113 RESID 391 (D): CA 57.324 57.324 57.100 0.224 RESID 391 (D): CB 41.457 41.457 41.133 0.324 RESID 391 (D): H 7.309 7.309 7.729 -0.420 RESID 392 (L): N 118.028 118.028 122.011 -3.983 RESID 392 (L): HA 4.229 4.229 4.139 0.090 RESID 392 (L): CA 57.555 57.555 58.266 -0.711 RESID 392 (L): CB 42.327 42.327 42.218 0.109 RESID 392 (L): H 8.117 8.117 8.494 -0.377 RESID 393 (Y): N 118.029 118.029 118.557 -0.528 RESID 393 (Y): HA 3.983 3.983 3.940 0.043 RESID 393 (Y): CA 64.047 64.047 62.646 1.401 RESID 393 (Y): CB 38.014 38.014 38.102 -0.089 RESID 393 (Y): H 7.979 7.979 8.463 -0.484 RESID 394 (D): N 117.161 117.161 118.812 -1.651 RESID 394 (D): HA 4.564 4.564 4.380 0.184 RESID 394 (D): CA 57.607 57.607 56.799 0.808 RESID 394 (D): CB 40.619 40.619 41.074 -0.455 RESID 394 (D): H 8.104 8.104 7.773 0.331 RESID 395 (L): N 117.683 117.683 120.558 -2.875 RESID 395 (L): HA 4.363 4.363 3.852 0.511 RESID 395 (L): CA 57.470 57.470 57.930 -0.460 RESID 395 (L): CB 42.586 42.586 41.771 0.815 RESID 395 (L): H 7.967 7.967 8.076 -0.109 RESID 396 (F): N 116.010 116.010 116.275 -0.265 RESID 396 (F): HA 4.223 4.223 4.481 -0.258 RESID 396 (F): CA 63.243 63.243 60.248 2.995 RESID 396 (F): CB 37.506 37.506 38.792 -1.286 RESID 396 (F): H 8.825 8.825 8.180 0.645 RESID 397 (E): N 120.436 120.436 119.314 1.122 RESID 397 (E): HA 5.502 5.502 4.257 1.245 RESID 397 (E): CA 58.463 58.463 58.494 -0.031 RESID 397 (E): CB 28.981 28.981 29.319 -0.338 RESID 397 (E): H 9.212 9.212 8.155 1.057 RESID 398 (T): N 109.592 109.592 112.812 -3.220 RESID 398 (T): HA 4.338 4.338 4.092 0.246 RESID 398 (T): CA 64.804 64.804 64.714 0.090 RESID 398 (T): CB 69.590 69.590 68.593 0.997 RESID 398 (T): H 7.480 7.480 7.525 -0.045 RESID 399 (I): N 119.695 119.695 120.660 -0.965 RESID 399 (I): HA 4.134 4.134 3.826 0.308 RESID 399 (I): CA 60.923 60.923 62.232 -1.309 RESID 399 (I): CB 37.587 37.587 38.211 -0.624 RESID 399 (I): H 7.296 7.296 7.596 -0.300 RESID 400 (G): N 104.024 104.024 104.032 -0.008 RESID 400 (G): CA 44.798 44.798 44.916 -0.118 RESID 400 (G): H 7.314 7.314 7.578 -0.264 RESID 401 (K): N 117.442 117.442 119.314 -1.872 RESID 401 (K): HA 4.494 4.494 4.733 -0.239 RESID 401 (K): CA 58.091 58.091 55.129 2.962 RESID 401 (K): CB 33.144 33.144 36.652 -3.508 RESID 401 (K): H 8.481 8.481 7.945 0.536 RESID 402 (V): N 129.759 129.759 119.324 10.435 RESID 402 (V): HA 4.204 4.204 4.250 -0.046 RESID 402 (V): CA 61.597 61.597 61.961 -0.364 RESID 402 (V): CB 34.120 34.120 35.216 -1.096 RESID 402 (V): H 9.525 9.525 8.401 1.124 RESID 403 (N): N 125.421 125.421 125.390 0.031 RESID 403 (N): HA 4.950 4.950 4.878 0.072 RESID 403 (N): CA 54.198 54.198 53.770 0.428 RESID 403 (N): CB 39.398 39.398 40.616 -1.218 RESID 403 (N): H 9.127 9.127 9.007 0.120 RESID 404 (N): N 114.950 114.950 119.496 -4.546 RESID 404 (N): HA 4.935 4.935 4.828 0.107 RESID 404 (N): CA 52.914 52.914 53.367 -0.453 RESID 404 (N): CB 42.671 42.671 39.849 2.822 RESID 404 (N): H 7.571 7.571 7.494 0.077 RESID 405 (A): N 125.156 125.156 126.829 -1.673 RESID 405 (A): HA 5.218 5.218 5.353 -0.135 RESID 405 (A): CA 51.957 51.957 50.485 1.472 RESID 405 (A): CB 21.305 21.305 22.067 -0.762 RESID 405 (A): H 8.214 8.214 7.696 0.518 RESID 406 (E): N 117.348 117.348 120.805 -3.457 RESID 406 (E): HA 4.941 4.941 4.635 0.306 RESID 406 (E): CA 54.067 54.067 56.163 -2.096 RESID 406 (E): CB 35.532 35.532 33.576 1.956 RESID 406 (E): H 8.524 8.524 9.019 -0.495 RESID 407 (L): N 121.658 121.658 123.973 -2.315 RESID 407 (L): HA 4.787 4.787 4.682 0.105 RESID 407 (L): CA 54.610 54.610 53.728 0.882 RESID 407 (L): CB 43.028 43.028 43.799 -0.771 RESID 407 (L): H 9.193 9.193 8.657 0.536 RESID 408 (R): N 120.236 120.236 123.913 -3.677 RESID 408 (R): HA 4.692 4.692 4.055 0.637 RESID 408 (R): CA 55.373 55.373 55.909 -0.536 RESID 408 (R): CB 31.488 31.488 31.135 0.353 RESID 408 (R): H 8.543 8.543 8.394 0.149 RESID 409 (Y): N 129.582 129.582 124.633 4.949 RESID 409 (Y): HA 5.357 5.357 5.422 -0.065 RESID 409 (Y): CA 57.021 57.021 55.182 1.839 RESID 409 (Y): CB 41.020 41.020 40.766 0.254 RESID 409 (Y): H 9.225 9.225 8.336 0.889 RESID 410 (D): N 121.492 121.492 121.883 -0.391 RESID 410 (D): HA 4.879 4.879 4.586 0.293 RESID 410 (D): CA 52.763 52.763 54.879 -2.116 RESID 410 (D): CB 41.036 41.036 41.030 0.006 RESID 410 (D): H 9.465 9.465 8.391 1.074 RESID 411 (S): N 112.941 112.941 114.471 -1.530 RESID 411 (S): HA 4.466 4.466 4.343 0.123 RESID 411 (S): CA 61.313 61.313 60.523 0.790 RESID 411 (S): CB 62.961 62.961 63.197 -0.236 RESID 411 (S): H 8.707 8.707 8.374 0.333 RESID 412 (K): N 120.869 120.869 117.671 3.198 RESID 412 (K): HA 4.784 4.784 4.501 0.283 RESID 412 (K): CA 55.545 55.545 57.343 -1.798 RESID 412 (K): CB 32.453 32.453 33.345 -0.892 RESID 412 (K): H 8.522 8.522 8.276 0.246 RESID 413 (G): N 109.362 109.362 106.430 2.932 RESID 413 (G): CA 45.595 45.595 44.127 1.468 RESID 413 (G): H 8.530 8.530 8.426 0.104 RESID 414 (A): N 126.379 126.379 123.964 2.415 RESID 414 (A): HA 5.094 5.094 4.539 0.555 RESID 414 (A): CA 50.147 50.147 49.435 0.712 RESID 414 (A): CB 18.468 18.468 19.414 -0.946 RESID 414 (A): H 8.973 8.973 7.860 1.113 RESID 415 (P): HA 4.612 4.612 4.907 -0.295 RESID 415 (P): CA 63.235 63.235 62.179 1.056 RESID 415 (P): CB 33.214 33.214 31.463 1.751 RESID 416 (T): N 105.947 105.947 116.585 -10.638 RESID 416 (T): HA 4.626 4.626 4.122 0.504 RESID 416 (T): CA 61.766 61.766 63.081 -1.315 RESID 416 (T): CB 72.228 72.228 68.957 3.271 RESID 416 (T): H 8.057 8.057 8.742 -0.685 RESID 417 (G): N 113.129 113.129 108.984 4.145 RESID 417 (G): CA 46.439 46.439 44.855 1.584 RESID 417 (G): H 8.619 8.619 8.392 0.227 RESID 418 (I): N 119.665 119.665 120.686 -1.021 RESID 418 (I): HA 5.250 5.250 4.802 0.448 RESID 418 (I): CA 59.271 59.271 59.838 -0.567 RESID 418 (I): CB 40.316 40.316 41.613 -1.297 RESID 418 (I): H 7.655 7.655 7.519 0.136 RESID 419 (A): N 126.865 126.865 127.626 -0.761 RESID 419 (A): HA 5.195 5.195 5.240 -0.045 RESID 419 (A): CA 50.233 50.233 50.497 -0.264 RESID 419 (A): CB 25.826 25.826 23.101 2.725 RESID 419 (A): H 9.351 9.351 8.829 0.522 RESID 420 (V): N 117.478 117.478 119.211 -1.733 RESID 420 (V): HA 4.964 4.964 4.885 0.079 RESID 420 (V): CA 60.912 60.912 61.115 -0.203 RESID 420 (V): CB 34.342 34.342 36.002 -1.660 RESID 420 (V): H 8.341 8.341 8.948 -0.607 RESID 421 (V): N 126.379 126.379 125.777 0.602 RESID 421 (V): HA 4.453 4.453 4.266 0.187 RESID 421 (V): CA 61.204 61.204 60.796 0.408 RESID 421 (V): CB 35.675 35.675 35.031 0.645 RESID 421 (V): H 8.965 8.965 9.007 -0.042 RESID 422 (E): N 127.424 127.424 127.602 -0.178 RESID 422 (E): HA 5.155 5.155 4.847 0.308 RESID 422 (E): CA 54.843 54.843 54.568 0.275 RESID 422 (E): CB 33.800 33.800 31.762 2.038 RESID 422 (E): H 9.421 9.421 8.876 0.545 RESID 423 (Y): N 128.132 128.132 127.006 1.126 RESID 423 (Y): HA 4.901 4.901 4.437 0.464 RESID 423 (Y): CA 61.370 61.370 59.594 1.776 RESID 423 (Y): CB 39.371 39.371 39.394 -0.023 RESID 423 (Y): H 8.849 8.849 8.200 0.649 RESID 424 (D): N 119.634 119.634 119.571 0.063 RESID 424 (D): HA 4.773 4.773 4.514 0.259 RESID 424 (D): CA 57.439 57.439 56.080 1.359 RESID 424 (D): CB 42.747 42.747 41.310 1.437 RESID 424 (D): H 8.220 8.220 8.888 -0.668 RESID 425 (N): N 115.552 115.552 109.882 5.670 RESID 425 (N): HA 5.258 5.258 4.742 0.516 RESID 425 (N): CA 51.376 51.376 52.241 -0.865 RESID 425 (N): CB 41.034 41.034 40.598 0.436 RESID 425 (N): H 9.411 9.411 7.457 1.954 RESID 426 (V): N 126.520 126.520 121.009 5.511 RESID 426 (V): HA 3.917 3.917 3.958 -0.041 RESID 426 (V): CA 65.190 65.190 65.153 0.037 RESID 426 (V): CB 31.822 31.822 32.193 -0.371 RESID 426 (V): H 9.154 9.154 8.822 0.332 RESID 427 (D): N 120.717 120.717 118.974 1.743 RESID 427 (D): HA 4.578 4.578 4.549 0.029 RESID 427 (D): CA 57.344 57.344 56.984 0.360 RESID 427 (D): CB 40.033 40.033 40.435 -0.402 RESID 427 (D): H 8.305 8.305 7.935 0.370 RESID 428 (D): N 117.482 117.482 120.547 -3.065 RESID 428 (D): HA 4.462 4.462 4.255 0.207 RESID 428 (D): CA 56.490 56.490 56.627 -0.136 RESID 428 (D): CB 40.053 40.053 40.259 -0.206 RESID 428 (D): H 7.600 7.600 7.925 -0.325 RESID 429 (A): N 123.645 123.645 122.433 1.212 RESID 429 (A): HA 3.854 3.854 3.780 0.074 RESID 429 (A): CA 55.884 55.884 55.272 0.612 RESID 429 (A): CB 18.426 18.426 18.434 -0.008 RESID 429 (A): H 7.153 7.153 7.460 -0.307 RESID 430 (D): N 115.821 115.821 117.689 -1.868 RESID 430 (D): HA 4.478 4.478 4.456 0.022 RESID 430 (D): CA 57.568 57.568 56.951 0.617 RESID 430 (D): CB 40.307 40.307 41.072 -0.765 RESID 430 (D): H 8.029 8.029 7.628 0.401 RESID 431 (V): N 120.911 120.911 117.984 2.927 RESID 431 (V): HA 3.861 3.861 3.739 0.122 RESID 431 (V): CA 65.987 65.987 66.099 -0.112 RESID 431 (V): CB 31.505 31.505 31.889 -0.384 RESID 431 (V): H 7.509 7.509 7.309 0.200 RESID 432 (C): N 121.808 121.808 120.287 1.521 RESID 432 (C): HA 3.953 3.953 3.965 -0.012 RESID 432 (C): CA 63.307 63.307 63.668 -0.361 RESID 432 (C): CB 26.151 26.151 27.311 -1.160 RESID 432 (C): H 8.601 8.601 7.999 0.602 RESID 433 (I): N 117.428 117.428 116.275 1.153 RESID 433 (I): HA 3.576 3.576 3.817 -0.241 RESID 433 (I): CA 65.891 65.891 64.000 1.891 RESID 433 (I): CB 38.339 38.339 37.528 0.811 RESID 433 (I): H 7.724 7.724 7.992 -0.268 RESID 434 (E): N 117.961 117.961 117.700 0.261 RESID 434 (E): HA 4.196 4.196 4.298 -0.102 RESID 434 (E): CA 59.655 59.655 57.445 2.210 RESID 434 (E): CB 30.386 30.386 30.906 -0.520 RESID 434 (E): H 7.663 7.663 7.890 -0.227 RESID 435 (R): N 114.681 114.681 118.322 -3.641 RESID 435 (R): HA 4.510 4.510 4.372 0.138 RESID 435 (R): CA 58.258 58.258 57.801 0.457 RESID 435 (R): CB 31.932 31.932 31.833 0.099 RESID 435 (R): H 9.001 9.001 7.665 1.336 RESID 436 (L): N 115.828 115.828 118.297 -2.469 RESID 436 (L): HA 4.808 4.808 4.263 0.545 RESID 436 (L): CA 54.863 54.863 55.583 -0.720 RESID 436 (L): CB 43.002 43.002 42.275 0.727 RESID 436 (L): H 9.081 9.081 8.153 0.928 RESID 437 (N): N 117.474 117.474 117.199 0.275 RESID 437 (N): HA 4.795 4.795 4.623 0.172 RESID 437 (N): CA 56.019 56.019 53.940 2.079 RESID 437 (N): CB 38.676 38.676 37.424 1.252 RESID 437 (N): H 7.877 7.877 7.937 -0.060 RESID 438 (N): N 122.633 122.633 115.263 7.370 RESID 438 (N): HA 4.594 4.594 4.642 -0.048 RESID 438 (N): CA 55.766 55.766 53.765 2.001 RESID 438 (N): CB 38.424 38.424 39.401 -0.977 RESID 438 (N): H 9.348 9.348 8.159 1.189 RESID 439 (Y): N 121.536 121.536 122.819 -1.283 RESID 439 (Y): HA 4.598 4.598 4.292 0.306 RESID 439 (Y): CA 58.010 58.010 59.597 -1.587 RESID 439 (Y): CB 40.883 40.883 38.989 1.894 RESID 439 (Y): H 8.130 8.130 7.227 0.903 RESID 440 (N): N 126.630 126.630 126.000 0.630 RESID 440 (N): HA 5.138 5.138 4.803 0.335 RESID 440 (N): CA 53.649 53.649 53.572 0.077 RESID 440 (N): CB 39.446 39.446 38.518 0.928 RESID 440 (N): H 8.066 8.066 7.995 0.071 RESID 441 (Y): N 129.758 129.758 126.877 2.881 RESID 441 (Y): HA 4.944 4.944 4.584 0.360 RESID 441 (Y): CA 55.910 55.910 57.044 -1.134 RESID 441 (Y): CB 41.290 41.290 40.932 0.358 RESID 441 (Y): H 9.249 9.249 8.662 0.587 RESID 442 (G): N 114.955 114.955 116.396 -1.441 RESID 442 (G): CA 46.869 46.869 45.182 1.687 RESID 442 (G): H 8.736 8.736 8.798 -0.062 RESID 443 (G): N 103.860 103.860 107.715 -3.855 RESID 443 (G): CA 45.179 45.179 44.700 0.479 RESID 443 (G): H 7.790 7.790 8.058 -0.268 RESID 444 (C): N 120.702 120.702 120.484 0.218 RESID 444 (C): HA 4.711 4.711 4.580 0.131 RESID 444 (C): CA 58.227 58.227 57.820 0.407 RESID 444 (C): CB 31.053 31.053 30.309 0.744 RESID 444 (C): H 7.768 7.768 7.748 0.020 RESID 445 (D): N 122.912 122.912 126.884 -3.972 RESID 445 (D): HA 5.079 5.079 4.685 0.394 RESID 445 (D): CA 53.795 53.795 55.258 -1.463 RESID 445 (D): CB 40.366 40.366 40.393 -0.027 RESID 445 (D): H 8.674 8.674 8.796 -0.122 RESID 446 (L): N 127.057 127.057 126.076 0.981 RESID 446 (L): HA 4.580 4.580 4.132 0.448 RESID 446 (L): CA 56.412 56.412 55.821 0.591 RESID 446 (L): CB 42.372 42.372 42.544 -0.172 RESID 446 (L): H 9.273 9.273 8.055 1.218 RESID 447 (D): N 122.705 122.705 122.635 0.070 RESID 447 (D): HA 5.476 5.476 4.970 0.506 RESID 447 (D): CA 53.132 53.132 53.779 -0.647 RESID 447 (D): CB 42.474 42.474 43.093 -0.619 RESID 447 (D): H 8.425 8.425 8.327 0.098 RESID 448 (I): N 126.467 126.467 124.954 1.513 RESID 448 (I): HA 5.454 5.454 5.000 0.454 RESID 448 (I): CA 59.710 59.710 59.213 0.497 RESID 448 (I): CB 41.026 41.026 40.891 0.135 RESID 448 (I): H 8.872 8.872 9.033 -0.161 RESID 449 (S): N 120.237 120.237 119.182 1.055 RESID 449 (S): HA 4.684 4.684 4.662 0.022 RESID 449 (S): CA 57.284 57.284 56.144 1.140 RESID 449 (S): CB 65.778 65.778 65.473 0.305 RESID 449 (S): H 9.180 9.180 8.963 0.217 RESID 450 (Y): N 117.928 117.928 121.412 -3.484 RESID 450 (Y): HA 5.060 5.060 4.668 0.392 RESID 450 (Y): CA 59.237 59.237 60.085 -0.848 RESID 450 (Y): CB 38.449 38.449 38.520 -0.071 RESID 450 (Y): H 8.369 8.369 8.878 -0.509 RESID 451 (A): N 123.741 123.741 128.024 -4.283 RESID 451 (A): HA 4.974 4.974 4.374 0.600 RESID 451 (A): CA 51.045 51.045 51.709 -0.664 RESID 451 (A): CB 20.806 20.806 19.275 1.531 RESID 451 (A): H 9.552 9.552 8.805 0.747 RESID 452 (K): N 121.891 121.891 126.272 -4.381 RESID 452 (K): HA 4.679 4.679 4.399 0.280 RESID 452 (K): CA 55.081 55.081 55.231 -0.150 RESID 452 (K): CB 35.660 35.660 33.002 2.658 RESID 452 (K): H 9.301 9.301 8.499 0.802 RESID 453 (R): N 125.493 125.493 128.100 -2.607 RESID 453 (R): HA 4.841 4.841 4.654 0.187 RESID 453 (R): CA 56.649 56.649 55.466 1.183 RESID 453 (R): CB 30.144 30.144 30.695 -0.551 RESID 453 (R): H 8.783 8.783 8.699 0.084 N HA C CA CB H RESID 357 (V): -0.367 0.081 ----- 1.033 -1.003 0.397 RESID 358 (N): -2.760 0.232 ----- 0.427 -0.686 0.081 RESID 359 (E): -0.796 0.461 ----- -0.151 0.600 -0.210 RESID 360 (E): -0.731 0.281 ----- 0.038 0.063 -0.021 RESID 361 (A): 3.748 0.388 ----- 0.242 0.136 0.473 RESID 362 (R): 1.893 0.210 ----- 1.057 0.049 0.647 RESID 363 (K): -1.316 0.210 ----- -0.539 0.561 0.059 RESID 364 (F): 1.059 0.286 ----- 1.687 0.920 0.247 RESID 365 (T): -6.616 0.066 ----- -0.141 -0.135 -0.148 RESID 366 (E): 1.935 0.076 ----- 0.741 -0.451 -0.087 RESID 367 (N): -1.509 0.231 ----- -0.347 -1.209 0.464 RESID 368 (V): -2.211 0.634 ----- -1.231 1.150 -0.037 RESID 369 (V): 0.066 0.331 ----- 0.033 0.799 0.330 RESID 370 (G): -4.519 ----- ----- -0.693 ----- -0.404 RESID 371 (G): -5.737 ----- ----- 2.192 ----- 0.607 RESID 372 (G): -1.741 ----- ----- 0.384 ----- 1.130 RESID 373 (E): -1.011 0.392 ----- -0.950 0.433 -0.113 RESID 374 (R): 0.535 -1.443 ----- 1.149 0.927 -0.124 RESID 375 (N): 0.497 -0.198 ----- 1.382 -2.147 -0.529 RESID 376 (R): -1.751 0.275 ----- 0.270 -0.104 -0.370 RESID 377 (L): 0.473 0.547 ----- -0.776 1.422 0.422 RESID 378 (I): -1.910 0.276 ----- -1.286 0.229 0.836 RESID 379 (Y): -2.073 -0.059 ----- 0.544 1.419 0.261 RESID 380 (C): -0.446 0.137 ----- 0.341 -0.915 -0.044 RESID 381 (S): 1.089 0.322 ----- -0.189 0.253 0.475 RESID 382 (N): -1.085 0.195 ----- -0.136 0.763 -0.388 RESID 383 (L): -3.742 -0.016 ----- -0.319 -0.296 1.393 RESID 384 (P): ----- 0.197 ----- 0.800 -0.856 ----- RESID 385 (F): 5.106 0.309 ----- -0.149 -1.439 0.694 RESID 386 (S): -1.222 0.129 ----- -0.034 -0.048 0.270 RESID 387 (T): 1.891 -0.082 ----- 2.117 -0.363 0.238 RESID 388 (A): 6.132 0.389 ----- -0.545 -0.216 1.279 RESID 389 (K): 1.354 0.005 ----- 1.570 0.073 0.217 RESID 390 (S): -2.521 0.170 ----- 0.082 -0.802 0.306 RESID 391 (D): -2.250 0.113 ----- 0.224 0.324 -0.420 RESID 392 (L): -3.983 0.090 ----- -0.711 0.109 -0.377 RESID 393 (Y): -0.528 0.043 ----- 1.401 -0.089 -0.484 RESID 394 (D): -1.651 0.184 ----- 0.808 -0.455 0.331 RESID 395 (L): -2.875 0.511 ----- -0.460 0.815 -0.109 RESID 396 (F): -0.265 -0.258 ----- 2.995 -1.286 0.645 RESID 397 (E): 1.122 1.245 ----- -0.031 -0.338 1.057 RESID 398 (T): -3.220 0.246 ----- 0.090 0.997 -0.045 RESID 399 (I): -0.965 0.308 ----- -1.309 -0.624 -0.300 RESID 400 (G): -0.008 ----- ----- -0.118 ----- -0.264 RESID 401 (K): -1.872 -0.239 ----- 2.962 -3.508 0.536 RESID 402 (V): 10.435 -0.046 ----- -0.364 -1.096 1.124 RESID 403 (N): 0.031 0.072 ----- 0.428 -1.218 0.120 RESID 404 (N): -4.546 0.107 ----- -0.453 2.822 0.077 RESID 405 (A): -1.673 -0.135 ----- 1.472 -0.762 0.518 RESID 406 (E): -3.457 0.306 ----- -2.096 1.956 -0.495 RESID 407 (L): -2.315 0.105 ----- 0.882 -0.771 0.536 RESID 408 (R): -3.677 0.637 ----- -0.536 0.353 0.149 RESID 409 (Y): 4.949 -0.065 ----- 1.839 0.254 0.889 RESID 410 (D): -0.391 0.293 ----- -2.116 0.006 1.074 RESID 411 (S): -1.530 0.123 ----- 0.790 -0.236 0.333 RESID 412 (K): 3.198 0.283 ----- -1.798 -0.892 0.246 RESID 413 (G): 2.932 ----- ----- 1.468 ----- 0.104 RESID 414 (A): 2.415 0.555 ----- 0.712 -0.946 1.113 RESID 415 (P): ----- -0.295 ----- 1.056 1.751 ----- RESID 416 (T): -10.638 0.504 ----- -1.315 3.271 -0.685 RESID 417 (G): 4.145 ----- ----- 1.584 ----- 0.227 RESID 418 (I): -1.021 0.448 ----- -0.567 -1.297 0.136 RESID 419 (A): -0.761 -0.045 ----- -0.264 2.725 0.522 RESID 420 (V): -1.733 0.079 ----- -0.203 -1.660 -0.607 RESID 421 (V): 0.602 0.187 ----- 0.408 0.645 -0.042 RESID 422 (E): -0.178 0.308 ----- 0.275 2.038 0.545 RESID 423 (Y): 1.126 0.464 ----- 1.776 -0.023 0.649 RESID 424 (D): 0.063 0.259 ----- 1.359 1.437 -0.668 RESID 425 (N): 5.670 0.516 ----- -0.865 0.436 1.954 RESID 426 (V): 5.511 -0.041 ----- 0.037 -0.371 0.332 RESID 427 (D): 1.743 0.029 ----- 0.360 -0.402 0.370 RESID 428 (D): -3.065 0.207 ----- -0.136 -0.206 -0.325 RESID 429 (A): 1.212 0.074 ----- 0.612 -0.008 -0.307 RESID 430 (D): -1.868 0.022 ----- 0.617 -0.765 0.401 RESID 431 (V): 2.927 0.122 ----- -0.112 -0.384 0.200 RESID 432 (C): 1.521 -0.012 ----- -0.361 -1.160 0.602 RESID 433 (I): 1.153 -0.241 ----- 1.891 0.811 -0.268 RESID 434 (E): 0.261 -0.102 ----- 2.210 -0.520 -0.227 RESID 435 (R): -3.641 0.138 ----- 0.457 0.099 1.336 RESID 436 (L): -2.469 0.545 ----- -0.720 0.727 0.928 RESID 437 (N): 0.275 0.172 ----- 2.079 1.252 -0.060 RESID 438 (N): 7.370 -0.048 ----- 2.001 -0.977 1.189 RESID 439 (Y): -1.283 0.306 ----- -1.587 1.894 0.903 RESID 440 (N): 0.630 0.335 ----- 0.077 0.928 0.071 RESID 441 (Y): 2.881 0.360 ----- -1.134 0.358 0.587 RESID 442 (G): -1.441 ----- ----- 1.687 ----- -0.062 RESID 443 (G): -3.855 ----- ----- 0.479 ----- -0.268 RESID 444 (C): 0.218 0.131 ----- 0.407 0.744 0.020 RESID 445 (D): -3.972 0.394 ----- -1.463 -0.027 -0.122 RESID 446 (L): 0.981 0.448 ----- 0.591 -0.172 1.218 RESID 447 (D): 0.070 0.506 ----- -0.647 -0.619 0.098 RESID 448 (I): 1.513 0.454 ----- 0.497 0.135 -0.161 RESID 449 (S): 1.055 0.022 ----- 1.140 0.305 0.217 RESID 450 (Y): -3.484 0.392 ----- -0.848 -0.071 -0.509 RESID 451 (A): -4.283 0.600 ----- -0.664 1.531 0.747 RESID 452 (K): -4.381 0.280 ----- -0.150 2.658 0.802 RESID 453 (R): -2.607 0.187 ----- 1.183 -0.551 0.084 DATA CS_STAT_INFO N RMS: 3.106 ppm Count: 95 Average Difference: 0.402 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 106 Average Difference: -0.213 +/- 0.311 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: 1.097 ppm Count: 98 Average Difference: -0.272 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 90 Average Difference: -0.106 +/- 1.107 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 95 Average Difference: -0.258 +/- 0.532 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.708 0.062 RESID 356 (S): CA 58.321 58.321 58.102 0.219 RESID 356 (S): CB 64.174 64.174 65.707 -1.532 RESID 357 (V): N 121.456 121.456 120.144 1.312 RESID 357 (V): HA 4.324 4.324 4.399 -0.075 RESID 357 (V): CA 62.889 62.889 62.727 0.162 RESID 357 (V): CB 32.930 32.930 33.271 -0.341 RESID 357 (V): H 8.587 8.587 8.301 0.286 RESID 358 (N): N 121.843 121.843 126.074 -4.231 RESID 358 (N): HA 4.936 4.936 5.043 -0.107 RESID 358 (N): CA 53.511 53.511 52.380 1.131 RESID 358 (N): CB 38.739 38.739 41.075 -2.336 RESID 358 (N): H 8.707 8.707 8.184 0.523 RESID 359 (E): N 122.284 122.284 120.609 1.675 RESID 359 (E): HA 4.379 4.379 4.066 0.313 RESID 359 (E): CA 58.808 58.808 59.116 -0.308 RESID 359 (E): CB 30.002 30.002 29.602 0.400 RESID 359 (E): H 8.757 8.757 8.789 -0.032 RESID 360 (E): N 119.821 119.821 120.568 -0.747 RESID 360 (E): HA 4.317 4.317 4.051 0.266 RESID 360 (E): CA 59.132 59.132 59.596 -0.464 RESID 360 (E): CB 29.336 29.336 29.130 0.206 RESID 360 (E): H 8.696 8.696 8.647 0.049 RESID 361 (A): N 123.471 123.471 118.373 5.098 RESID 361 (A): HA 4.410 4.410 4.209 0.201 RESID 361 (A): CA 54.949 54.949 53.736 1.213 RESID 361 (A): CB 18.709 18.709 18.268 0.441 RESID 361 (A): H 8.283 8.283 8.312 -0.029 RESID 362 (R): N 119.019 119.019 118.472 0.547 RESID 362 (R): HA 4.376 4.376 4.136 0.240 RESID 362 (R): CA 58.806 58.806 59.044 -0.238 RESID 362 (R): CB 30.231 30.231 30.787 -0.556 RESID 362 (R): H 8.237 8.237 7.638 0.599 RESID 363 (K): N 118.549 118.549 118.055 0.494 RESID 363 (K): HA 4.317 4.317 4.061 0.256 RESID 363 (K): CA 58.595 58.595 59.035 -0.440 RESID 363 (K): CB 32.524 32.524 32.147 0.377 RESID 363 (K): H 8.429 8.429 7.885 0.544 RESID 364 (F): N 119.023 119.023 117.384 1.639 RESID 364 (F): HA 4.598 4.598 4.330 0.268 RESID 364 (F): CA 61.240 61.240 59.531 1.709 RESID 364 (F): CB 40.211 40.211 39.562 0.649 RESID 364 (F): H 8.247 8.247 7.882 0.365 RESID 365 (T): N 102.103 102.103 109.125 -7.022 RESID 365 (T): HA 4.370 4.370 4.326 0.044 RESID 365 (T): CA 61.774 61.774 62.155 -0.381 RESID 365 (T): CB 70.321 70.321 70.833 -0.512 RESID 365 (T): H 7.761 7.761 7.933 -0.172 RESID 366 (E): N 124.823 124.823 122.199 2.624 RESID 366 (E): HA 4.474 4.474 4.394 0.080 RESID 366 (E): CA 57.183 57.183 56.608 0.575 RESID 366 (E): CB 30.673 30.673 30.852 -0.179 RESID 366 (E): H 7.940 7.940 8.101 -0.161 RESID 367 (N): N 118.676 118.676 120.036 -1.360 RESID 367 (N): HA 4.611 4.611 4.408 0.203 RESID 367 (N): CA 54.081 54.081 54.534 -0.453 RESID 367 (N): CB 37.313 37.313 37.142 0.171 RESID 367 (N): H 9.339 9.339 8.918 0.421 RESID 368 (V): N 115.643 115.643 117.729 -2.086 RESID 368 (V): HA 5.119 5.119 4.307 0.812 RESID 368 (V): CA 60.907 60.907 62.047 -1.140 RESID 368 (V): CB 33.792 33.792 32.816 0.977 RESID 368 (V): H 7.280 7.280 7.397 -0.117 RESID 369 (V): N 121.508 121.508 120.491 1.017 RESID 369 (V): HA 4.349 4.349 3.874 0.475 RESID 369 (V): CA 59.471 59.471 59.214 0.257 RESID 369 (V): CB 35.682 35.682 35.379 0.303 RESID 369 (V): H 8.851 8.851 8.460 0.391 RESID 370 (G): N 105.193 105.193 109.480 -4.287 RESID 370 (G): CA 43.535 43.535 43.975 -0.440 RESID 370 (G): H 7.294 7.294 7.717 -0.423 RESID 371 (G): N 104.801 104.801 109.687 -4.886 RESID 371 (G): CA 47.011 47.011 44.800 2.211 RESID 371 (G): H 8.546 8.546 7.924 0.622 RESID 372 (G): N 106.869 106.869 108.790 -1.921 RESID 372 (G): CA 44.434 44.434 43.972 0.462 RESID 372 (G): H 9.196 9.196 7.979 1.217 RESID 373 (E): N 117.923 117.923 118.754 -0.831 RESID 373 (E): HA 4.499 4.499 4.076 0.423 RESID 373 (E): CA 55.544 55.544 56.587 -1.043 RESID 373 (E): CB 31.018 31.018 30.566 0.452 RESID 373 (E): H 8.384 8.384 8.510 -0.126 RESID 374 (R): N 120.877 120.877 121.068 -0.191 RESID 374 (R): HA 1.388 1.388 2.865 -1.477 RESID 374 (R): CA 57.419 57.419 56.496 0.923 RESID 374 (R): CB 30.109 30.109 29.250 0.859 RESID 374 (R): H 8.280 8.280 8.409 -0.129 RESID 375 (N): N 122.499 122.499 121.992 0.507 RESID 375 (N): HA 4.773 4.773 4.972 -0.199 RESID 375 (N): CA 53.010 53.010 51.605 1.405 RESID 375 (N): CB 39.421 39.421 41.669 -2.248 RESID 375 (N): H 7.401 7.401 7.815 -0.414 RESID 376 (R): N 115.074 115.074 117.453 -2.379 RESID 376 (R): HA 4.468 4.468 4.162 0.305 RESID 376 (R): CA 58.536 58.536 58.342 0.194 RESID 376 (R): CB 29.990 29.990 30.058 -0.068 RESID 376 (R): H 8.345 8.345 8.631 -0.286 RESID 377 (L): N 121.453 121.453 121.012 0.441 RESID 377 (L): HA 5.292 5.292 4.644 0.648 RESID 377 (L): CA 54.172 54.172 55.087 -0.915 RESID 377 (L): CB 44.954 44.954 43.176 1.778 RESID 377 (L): H 7.998 7.998 7.590 0.408 RESID 378 (I): N 125.635 125.635 127.858 -2.223 RESID 378 (I): HA 5.020 5.020 4.706 0.314 RESID 378 (I): CA 57.333 57.333 58.684 -1.351 RESID 378 (I): CB 39.954 39.954 39.492 0.462 RESID 378 (I): H 9.929 9.929 9.032 0.897 RESID 379 (Y): N 127.743 127.743 129.904 -2.161 RESID 379 (Y): HA 4.888 4.888 4.953 -0.065 RESID 379 (Y): CA 57.413 57.413 56.867 0.546 RESID 379 (Y): CB 41.857 41.857 40.357 1.500 RESID 379 (Y): H 9.537 9.537 9.240 0.297 RESID 380 (C): N 127.976 127.976 128.494 -0.518 RESID 380 (C): HA 5.714 5.714 5.555 0.159 RESID 380 (C): CA 55.928 55.928 55.591 0.337 RESID 380 (C): CB 29.477 29.477 30.373 -0.896 RESID 380 (C): H 8.654 8.654 8.652 0.002 RESID 381 (S): N 121.855 121.855 120.696 1.159 RESID 381 (S): HA 5.571 5.571 5.262 0.309 RESID 381 (S): CA 56.598 56.598 56.755 -0.157 RESID 381 (S): CB 66.425 66.425 66.176 0.249 RESID 381 (S): H 9.601 9.601 9.128 0.473 RESID 382 (N): N 115.900 115.900 117.152 -1.252 RESID 382 (N): HA 4.615 4.615 4.449 0.166 RESID 382 (N): CA 54.087 54.087 54.213 -0.126 RESID 382 (N): CB 38.633 38.633 37.977 0.656 RESID 382 (N): H 8.339 8.339 8.705 -0.366 RESID 383 (L): N 115.831 115.831 120.093 -4.262 RESID 383 (L): HA 4.459 4.459 4.482 -0.023 RESID 383 (L): CA 54.323 54.323 54.519 -0.195 RESID 383 (L): CB 41.547 41.547 41.610 -0.063 RESID 383 (L): H 9.077 9.077 7.738 1.339 RESID 384 (P): HA 4.724 4.724 4.556 0.169 RESID 384 (P): CA 63.157 63.157 62.683 0.474 RESID 384 (P): CB 31.730 31.730 32.525 -0.795 RESID 385 (F): N 126.487 126.487 121.112 5.375 RESID 385 (F): HA 4.720 4.720 4.348 0.372 RESID 385 (F): CA 59.433 59.433 59.719 -0.286 RESID 385 (F): CB 37.446 37.446 39.206 -1.760 RESID 385 (F): H 9.537 9.537 8.715 0.822 RESID 386 (S): N 111.529 111.529 113.231 -1.702 RESID 386 (S): HA 4.583 4.583 4.483 0.100 RESID 386 (S): CA 58.530 58.530 58.703 -0.173 RESID 386 (S): CB 63.170 63.170 62.807 0.363 RESID 386 (S): H 8.155 8.155 7.988 0.167 RESID 387 (T): N 120.174 120.174 118.081 2.093 RESID 387 (T): HA 4.219 4.219 4.288 -0.069 RESID 387 (T): CA 65.865 65.865 64.030 1.835 RESID 387 (T): CB 69.511 69.511 69.873 -0.362 RESID 387 (T): H 7.749 7.749 7.489 0.260 RESID 388 (A): N 131.537 131.537 125.605 5.932 RESID 388 (A): HA 5.097 5.097 4.717 0.380 RESID 388 (A): CA 50.214 50.214 50.734 -0.520 RESID 388 (A): CB 21.623 21.623 21.663 -0.040 RESID 388 (A): H 9.811 9.811 8.498 1.313 RESID 389 (K): N 123.180 123.180 122.586 0.594 RESID 389 (K): HA 4.046 4.046 4.023 0.023 RESID 389 (K): CA 61.414 61.414 59.734 1.680 RESID 389 (K): CB 32.481 32.481 32.453 0.028 RESID 389 (K): H 9.292 9.292 8.997 0.295 RESID 390 (S): N 111.090 111.090 113.907 -2.817 RESID 390 (S): HA 4.451 4.451 4.269 0.182 RESID 390 (S): CA 61.697 61.697 61.193 0.504 RESID 390 (S): CB 61.736 61.736 62.835 -1.099 RESID 390 (S): H 8.803 8.803 8.514 0.289 RESID 391 (D): N 120.920 120.920 123.317 -2.397 RESID 391 (D): HA 4.720 4.720 4.600 0.120 RESID 391 (D): CA 57.324 57.324 57.117 0.207 RESID 391 (D): CB 41.457 41.457 41.183 0.274 RESID 391 (D): H 7.309 7.309 7.721 -0.412 RESID 392 (L): N 118.028 118.028 121.908 -3.880 RESID 392 (L): HA 4.229 4.229 4.128 0.101 RESID 392 (L): CA 57.555 57.555 58.209 -0.654 RESID 392 (L): CB 42.327 42.327 42.196 0.131 RESID 392 (L): H 8.117 8.117 8.449 -0.332 RESID 393 (Y): N 118.029 118.029 118.582 -0.553 RESID 393 (Y): HA 3.983 3.983 3.962 0.021 RESID 393 (Y): CA 64.047 64.047 62.621 1.426 RESID 393 (Y): CB 38.014 38.014 38.134 -0.120 RESID 393 (Y): H 7.979 7.979 8.335 -0.356 RESID 394 (D): N 117.161 117.161 118.944 -1.783 RESID 394 (D): HA 4.564 4.564 4.360 0.204 RESID 394 (D): CA 57.607 57.607 56.975 0.632 RESID 394 (D): CB 40.619 40.619 41.038 -0.419 RESID 394 (D): H 8.104 8.104 7.763 0.341 RESID 395 (L): N 117.683 117.683 120.393 -2.710 RESID 395 (L): HA 4.363 4.363 3.834 0.529 RESID 395 (L): CA 57.470 57.470 57.919 -0.449 RESID 395 (L): CB 42.586 42.586 41.795 0.791 RESID 395 (L): H 7.967 7.967 8.089 -0.122 RESID 396 (F): N 116.010 116.010 116.401 -0.391 RESID 396 (F): HA 4.223 4.223 4.483 -0.260 RESID 396 (F): CA 63.243 63.243 60.240 3.003 RESID 396 (F): CB 37.506 37.506 38.802 -1.296 RESID 396 (F): H 8.825 8.825 8.079 0.746 RESID 397 (E): N 120.436 120.436 119.265 1.171 RESID 397 (E): HA 5.502 5.502 4.193 1.309 RESID 397 (E): CA 58.463 58.463 58.511 -0.048 RESID 397 (E): CB 28.981 28.981 29.316 -0.335 RESID 397 (E): H 9.212 9.212 8.093 1.119 RESID 398 (T): N 109.592 109.592 112.782 -3.190 RESID 398 (T): HA 4.338 4.338 4.072 0.266 RESID 398 (T): CA 64.804 64.804 65.031 -0.227 RESID 398 (T): CB 69.590 69.590 68.412 1.178 RESID 398 (T): H 7.480 7.480 7.509 -0.029 RESID 399 (I): N 119.695 119.695 119.709 -0.014 RESID 399 (I): HA 4.134 4.134 3.832 0.302 RESID 399 (I): CA 60.923 60.923 62.560 -1.637 RESID 399 (I): CB 37.587 37.587 37.854 -0.267 RESID 399 (I): H 7.296 7.296 7.605 -0.309 RESID 400 (G): N 104.024 104.024 103.528 0.496 RESID 400 (G): CA 44.798 44.798 44.751 0.047 RESID 400 (G): H 7.314 7.314 8.037 -0.723 RESID 401 (K): N 117.442 117.442 119.408 -1.966 RESID 401 (K): HA 4.494 4.494 4.784 -0.290 RESID 401 (K): CA 58.091 58.091 54.875 3.216 RESID 401 (K): CB 33.144 33.144 36.485 -3.341 RESID 401 (K): H 8.481 8.481 7.896 0.585 RESID 402 (V): N 129.759 129.759 118.146 11.613 RESID 402 (V): HA 4.204 4.204 4.245 -0.041 RESID 402 (V): CA 61.597 61.597 61.685 -0.088 RESID 402 (V): CB 34.120 34.120 35.547 -1.427 RESID 402 (V): H 9.525 9.525 8.486 1.039 RESID 403 (N): N 125.421 125.421 122.642 2.779 RESID 403 (N): HA 4.950 4.950 4.926 0.024 RESID 403 (N): CA 54.198 54.198 53.988 0.210 RESID 403 (N): CB 39.398 39.398 40.640 -1.242 RESID 403 (N): H 9.127 9.127 9.030 0.097 RESID 404 (N): N 114.950 114.950 119.434 -4.484 RESID 404 (N): HA 4.935 4.935 4.839 0.096 RESID 404 (N): CA 52.914 52.914 53.058 -0.144 RESID 404 (N): CB 42.671 42.671 39.480 3.191 RESID 404 (N): H 7.571 7.571 7.444 0.127 RESID 405 (A): N 125.156 125.156 126.952 -1.796 RESID 405 (A): HA 5.218 5.218 5.226 -0.008 RESID 405 (A): CA 51.957 51.957 50.500 1.457 RESID 405 (A): CB 21.305 21.305 21.484 -0.179 RESID 405 (A): H 8.214 8.214 7.668 0.546 RESID 406 (E): N 117.348 117.348 123.253 -5.905 RESID 406 (E): HA 4.941 4.941 4.628 0.313 RESID 406 (E): CA 54.067 54.067 55.954 -1.887 RESID 406 (E): CB 35.532 35.532 33.687 1.845 RESID 406 (E): H 8.524 8.524 9.047 -0.523 RESID 407 (L): N 121.658 121.658 125.902 -4.244 RESID 407 (L): HA 4.787 4.787 4.502 0.285 RESID 407 (L): CA 54.610 54.610 54.599 0.011 RESID 407 (L): CB 43.028 43.028 43.008 0.020 RESID 407 (L): H 9.193 9.193 8.827 0.366 RESID 408 (R): N 120.236 120.236 122.449 -2.213 RESID 408 (R): HA 4.692 4.692 4.149 0.543 RESID 408 (R): CA 55.373 55.373 55.083 0.290 RESID 408 (R): CB 31.488 31.488 31.959 -0.471 RESID 408 (R): H 8.543 8.543 8.373 0.170 RESID 409 (Y): N 129.582 129.582 121.729 7.853 RESID 409 (Y): HA 5.357 5.357 5.358 -0.001 RESID 409 (Y): CA 57.021 57.021 56.320 0.701 RESID 409 (Y): CB 41.020 41.020 41.456 -0.436 RESID 409 (Y): H 9.225 9.225 8.455 0.770 RESID 410 (D): N 121.492 121.492 118.516 2.976 RESID 410 (D): HA 4.879 4.879 4.733 0.146 RESID 410 (D): CA 52.763 52.763 54.675 -1.912 RESID 410 (D): CB 41.036 41.036 43.140 -2.104 RESID 410 (D): H 9.465 9.465 8.556 0.909 RESID 411 (S): N 112.941 112.941 115.737 -2.796 RESID 411 (S): HA 4.466 4.466 4.381 0.085 RESID 411 (S): CA 61.313 61.313 60.515 0.798 RESID 411 (S): CB 62.961 62.961 63.652 -0.691 RESID 411 (S): H 8.707 8.707 8.807 -0.100 RESID 412 (K): N 120.869 120.869 117.112 3.757 RESID 412 (K): HA 4.784 4.784 4.351 0.433 RESID 412 (K): CA 55.545 55.545 56.906 -1.361 RESID 412 (K): CB 32.453 32.453 32.707 -0.254 RESID 412 (K): H 8.522 8.522 8.137 0.385 RESID 413 (G): N 109.362 109.362 107.974 1.388 RESID 413 (G): CA 45.595 45.595 44.606 0.989 RESID 413 (G): H 8.530 8.530 8.026 0.504 RESID 414 (A): N 126.379 126.379 124.155 2.224 RESID 414 (A): HA 5.094 5.094 4.482 0.612 RESID 414 (A): CA 50.147 50.147 49.903 0.244 RESID 414 (A): CB 18.468 18.468 19.453 -0.985 RESID 414 (A): H 8.973 8.973 7.790 1.183 RESID 415 (P): HA 4.612 4.612 4.823 -0.211 RESID 415 (P): CA 63.235 63.235 62.314 0.921 RESID 415 (P): CB 33.214 33.214 31.657 1.557 RESID 416 (T): N 105.947 105.947 117.690 -11.743 RESID 416 (T): HA 4.626 4.626 4.136 0.490 RESID 416 (T): CA 61.766 61.766 62.668 -0.902 RESID 416 (T): CB 72.228 72.228 68.950 3.278 RESID 416 (T): H 8.057 8.057 8.803 -0.747 RESID 417 (G): N 113.129 113.129 109.113 4.016 RESID 417 (G): CA 46.439 46.439 44.909 1.530 RESID 417 (G): H 8.619 8.619 8.402 0.218 RESID 418 (I): N 119.665 119.665 120.731 -1.066 RESID 418 (I): HA 5.250 5.250 4.797 0.453 RESID 418 (I): CA 59.271 59.271 59.799 -0.528 RESID 418 (I): CB 40.316 40.316 41.537 -1.221 RESID 418 (I): H 7.655 7.655 7.470 0.185 RESID 419 (A): N 126.865 126.865 127.507 -0.642 RESID 419 (A): HA 5.195 5.195 5.237 -0.042 RESID 419 (A): CA 50.233 50.233 50.364 -0.131 RESID 419 (A): CB 25.826 25.826 23.110 2.716 RESID 419 (A): H 9.351 9.351 8.822 0.529 RESID 420 (V): N 117.478 117.478 119.204 -1.726 RESID 420 (V): HA 4.964 4.964 4.822 0.142 RESID 420 (V): CA 60.912 60.912 61.193 -0.281 RESID 420 (V): CB 34.342 34.342 35.925 -1.583 RESID 420 (V): H 8.341 8.341 8.902 -0.561 RESID 421 (V): N 126.379 126.379 126.098 0.281 RESID 421 (V): HA 4.453 4.453 4.271 0.181 RESID 421 (V): CA 61.204 61.204 60.722 0.482 RESID 421 (V): CB 35.675 35.675 34.310 1.365 RESID 421 (V): H 8.965 8.965 9.026 -0.061 RESID 422 (E): N 127.424 127.424 127.779 -0.355 RESID 422 (E): HA 5.155 5.155 4.806 0.349 RESID 422 (E): CA 54.843 54.843 54.635 0.208 RESID 422 (E): CB 33.800 33.800 31.598 2.202 RESID 422 (E): H 9.421 9.421 8.889 0.532 RESID 423 (Y): N 128.132 128.132 127.086 1.046 RESID 423 (Y): HA 4.901 4.901 4.430 0.471 RESID 423 (Y): CA 61.370 61.370 59.646 1.724 RESID 423 (Y): CB 39.371 39.371 39.336 0.035 RESID 423 (Y): H 8.849 8.849 8.058 0.791 RESID 424 (D): N 119.634 119.634 119.564 0.070 RESID 424 (D): HA 4.773 4.773 4.533 0.240 RESID 424 (D): CA 57.439 57.439 56.035 1.404 RESID 424 (D): CB 42.747 42.747 41.390 1.357 RESID 424 (D): H 8.220 8.220 8.903 -0.683 RESID 425 (N): N 115.552 115.552 109.879 5.673 RESID 425 (N): HA 5.258 5.258 4.744 0.514 RESID 425 (N): CA 51.376 51.376 52.299 -0.923 RESID 425 (N): CB 41.034 41.034 40.480 0.554 RESID 425 (N): H 9.411 9.411 7.463 1.948 RESID 426 (V): N 126.520 126.520 121.062 5.458 RESID 426 (V): HA 3.917 3.917 3.906 0.011 RESID 426 (V): CA 65.190 65.190 65.287 -0.097 RESID 426 (V): CB 31.822 31.822 32.281 -0.459 RESID 426 (V): H 9.154 9.154 8.728 0.426 RESID 427 (D): N 120.717 120.717 118.630 2.087 RESID 427 (D): HA 4.578 4.578 4.637 -0.059 RESID 427 (D): CA 57.344 57.344 56.589 0.755 RESID 427 (D): CB 40.033 40.033 40.844 -0.811 RESID 427 (D): H 8.305 8.305 7.886 0.419 RESID 428 (D): N 117.482 117.482 119.518 -2.036 RESID 428 (D): HA 4.462 4.462 4.237 0.225 RESID 428 (D): CA 56.490 56.490 56.950 -0.460 RESID 428 (D): CB 40.053 40.053 40.479 -0.426 RESID 428 (D): H 7.600 7.600 8.094 -0.494 RESID 429 (A): N 123.645 123.645 122.204 1.441 RESID 429 (A): HA 3.854 3.854 3.855 -0.001 RESID 429 (A): CA 55.884 55.884 54.844 1.040 RESID 429 (A): CB 18.426 18.426 18.576 -0.149 RESID 429 (A): H 7.153 7.153 7.337 -0.184 RESID 430 (D): N 115.821 115.821 118.622 -2.801 RESID 430 (D): HA 4.478 4.478 4.383 0.095 RESID 430 (D): CA 57.568 57.568 57.077 0.491 RESID 430 (D): CB 40.307 40.307 40.545 -0.238 RESID 430 (D): H 8.029 8.029 7.778 0.251 RESID 431 (V): N 120.911 120.911 118.508 2.403 RESID 431 (V): HA 3.861 3.861 3.754 0.107 RESID 431 (V): CA 65.987 65.987 65.918 0.069 RESID 431 (V): CB 31.505 31.505 31.798 -0.293 RESID 431 (V): H 7.509 7.509 7.315 0.194 RESID 432 (C): N 121.808 121.808 120.214 1.594 RESID 432 (C): HA 3.953 3.953 3.975 -0.022 RESID 432 (C): CA 63.307 63.307 63.631 -0.324 RESID 432 (C): CB 26.151 26.151 27.320 -1.169 RESID 432 (C): H 8.601 8.601 7.994 0.607 RESID 433 (I): N 117.428 117.428 116.220 1.208 RESID 433 (I): HA 3.576 3.576 3.824 -0.248 RESID 433 (I): CA 65.891 65.891 63.945 1.946 RESID 433 (I): CB 38.339 38.339 37.506 0.833 RESID 433 (I): H 7.724 7.724 7.991 -0.267 RESID 434 (E): N 117.961 117.961 117.835 0.126 RESID 434 (E): HA 4.196 4.196 4.286 -0.090 RESID 434 (E): CA 59.655 59.655 57.499 2.156 RESID 434 (E): CB 30.386 30.386 30.862 -0.476 RESID 434 (E): H 7.663 7.663 7.883 -0.220 RESID 435 (R): N 114.681 114.681 118.652 -3.971 RESID 435 (R): HA 4.510 4.510 4.354 0.156 RESID 435 (R): CA 58.258 58.258 57.927 0.331 RESID 435 (R): CB 31.932 31.932 31.806 0.126 RESID 435 (R): H 9.001 9.001 7.629 1.372 RESID 436 (L): N 115.828 115.828 119.264 -3.436 RESID 436 (L): HA 4.808 4.808 4.231 0.577 RESID 436 (L): CA 54.863 54.863 55.823 -0.960 RESID 436 (L): CB 43.002 43.002 42.288 0.714 RESID 436 (L): H 9.081 9.081 8.081 1.000 RESID 437 (N): N 117.474 117.474 116.800 0.674 RESID 437 (N): HA 4.795 4.795 4.608 0.187 RESID 437 (N): CA 56.019 56.019 53.954 2.065 RESID 437 (N): CB 38.676 38.676 37.838 0.838 RESID 437 (N): H 7.877 7.877 7.938 -0.061 RESID 438 (N): N 122.633 122.633 115.198 7.435 RESID 438 (N): HA 4.594 4.594 4.674 -0.080 RESID 438 (N): CA 55.766 55.766 53.787 1.979 RESID 438 (N): CB 38.424 38.424 39.780 -1.356 RESID 438 (N): H 9.348 9.348 8.143 1.205 RESID 439 (Y): N 121.536 121.536 122.802 -1.266 RESID 439 (Y): HA 4.598 4.598 4.597 0.001 RESID 439 (Y): CA 58.010 58.010 57.953 0.057 RESID 439 (Y): CB 40.883 40.883 40.014 0.869 RESID 439 (Y): H 8.130 8.130 7.846 0.284 RESID 440 (N): N 126.630 126.630 127.241 -0.611 RESID 440 (N): HA 5.138 5.138 4.752 0.386 RESID 440 (N): CA 53.649 53.649 53.986 -0.337 RESID 440 (N): CB 39.446 39.446 38.476 0.970 RESID 440 (N): H 8.066 8.066 8.462 -0.396 RESID 441 (Y): N 129.758 129.758 127.025 2.733 RESID 441 (Y): HA 4.944 4.944 4.543 0.401 RESID 441 (Y): CA 55.910 55.910 57.190 -1.280 RESID 441 (Y): CB 41.290 41.290 41.211 0.079 RESID 441 (Y): H 9.249 9.249 8.612 0.637 RESID 442 (G): N 114.955 114.955 116.187 -1.232 RESID 442 (G): CA 46.869 46.869 45.142 1.727 RESID 442 (G): H 8.736 8.736 8.727 0.009 RESID 443 (G): N 103.860 103.860 105.002 -1.142 RESID 443 (G): CA 45.179 45.179 44.810 0.369 RESID 443 (G): H 7.790 7.790 8.322 -0.532 RESID 444 (C): N 120.702 120.702 118.747 1.955 RESID 444 (C): HA 4.711 4.711 4.616 0.095 RESID 444 (C): CA 58.227 58.227 57.712 0.514 RESID 444 (C): CB 31.053 31.053 29.776 1.277 RESID 444 (C): H 7.768 7.768 7.590 0.178 RESID 445 (D): N 122.912 122.912 127.977 -5.065 RESID 445 (D): HA 5.079 5.079 4.747 0.332 RESID 445 (D): CA 53.795 53.795 55.497 -1.702 RESID 445 (D): CB 40.366 40.366 40.740 -0.374 RESID 445 (D): H 8.674 8.674 8.479 0.195 RESID 446 (L): N 127.057 127.057 126.806 0.251 RESID 446 (L): HA 4.580 4.580 4.125 0.455 RESID 446 (L): CA 56.412 56.412 55.973 0.439 RESID 446 (L): CB 42.372 42.372 42.641 -0.269 RESID 446 (L): H 9.273 9.273 8.161 1.112 RESID 447 (D): N 122.705 122.705 122.459 0.246 RESID 447 (D): HA 5.476 5.476 4.962 0.514 RESID 447 (D): CA 53.132 53.132 53.791 -0.659 RESID 447 (D): CB 42.474 42.474 43.096 -0.622 RESID 447 (D): H 8.425 8.425 8.257 0.168 RESID 448 (I): N 126.467 126.467 124.725 1.742 RESID 448 (I): HA 5.454 5.454 4.970 0.484 RESID 448 (I): CA 59.710 59.710 59.112 0.598 RESID 448 (I): CB 41.026 41.026 40.940 0.087 RESID 448 (I): H 8.872 8.872 8.956 -0.084 RESID 449 (S): N 120.237 120.237 118.818 1.419 RESID 449 (S): HA 4.684 4.684 4.658 0.026 RESID 449 (S): CA 57.284 57.284 56.100 1.184 RESID 449 (S): CB 65.778 65.778 65.388 0.391 RESID 449 (S): H 9.180 9.180 8.952 0.228 RESID 450 (Y): N 117.928 117.928 121.421 -3.493 RESID 450 (Y): HA 5.060 5.060 4.663 0.397 RESID 450 (Y): CA 59.237 59.237 60.156 -0.919 RESID 450 (Y): CB 38.449 38.449 38.615 -0.166 RESID 450 (Y): H 8.369 8.369 8.853 -0.484 RESID 451 (A): N 123.741 123.741 127.829 -4.088 RESID 451 (A): HA 4.974 4.974 4.568 0.406 RESID 451 (A): CA 51.045 51.045 51.663 -0.618 RESID 451 (A): CB 20.806 20.806 19.402 1.404 RESID 451 (A): H 9.552 9.552 8.791 0.761 RESID 452 (K): N 121.891 121.891 125.727 -3.836 RESID 452 (K): HA 4.679 4.679 4.448 0.231 RESID 452 (K): CA 55.081 55.081 55.063 0.018 RESID 452 (K): CB 35.660 35.660 33.672 1.988 RESID 452 (K): H 9.301 9.301 8.659 0.642 RESID 453 (R): N 125.493 125.493 128.086 -2.593 RESID 453 (R): HA 4.841 4.841 4.656 0.185 RESID 453 (R): CA 56.649 56.649 55.393 1.256 RESID 453 (R): CB 30.144 30.144 30.798 -0.654 RESID 453 (R): H 8.783 8.783 8.780 0.003 N HA C CA CB H RESID 357 (V): 1.312 -0.075 ----- 0.162 -0.341 0.286 RESID 358 (N): -4.231 -0.107 ----- 1.131 -2.336 0.523 RESID 359 (E): 1.675 0.313 ----- -0.308 0.400 -0.032 RESID 360 (E): -0.747 0.266 ----- -0.464 0.206 0.049 RESID 361 (A): 5.098 0.201 ----- 1.213 0.441 -0.029 RESID 362 (R): 0.547 0.240 ----- -0.238 -0.556 0.599 RESID 363 (K): 0.494 0.256 ----- -0.440 0.377 0.544 RESID 364 (F): 1.639 0.268 ----- 1.709 0.649 0.365 RESID 365 (T): -7.022 0.044 ----- -0.381 -0.512 -0.172 RESID 366 (E): 2.624 0.080 ----- 0.575 -0.179 -0.161 RESID 367 (N): -1.360 0.203 ----- -0.453 0.171 0.421 RESID 368 (V): -2.086 0.812 ----- -1.140 0.977 -0.117 RESID 369 (V): 1.017 0.475 ----- 0.257 0.303 0.391 RESID 370 (G): -4.287 ----- ----- -0.440 ----- -0.423 RESID 371 (G): -4.886 ----- ----- 2.211 ----- 0.622 RESID 372 (G): -1.921 ----- ----- 0.462 ----- 1.217 RESID 373 (E): -0.831 0.423 ----- -1.043 0.452 -0.126 RESID 374 (R): -0.191 -1.477 ----- 0.923 0.859 -0.129 RESID 375 (N): 0.507 -0.199 ----- 1.405 -2.248 -0.414 RESID 376 (R): -2.379 0.305 ----- 0.194 -0.068 -0.286 RESID 377 (L): 0.441 0.648 ----- -0.915 1.778 0.408 RESID 378 (I): -2.223 0.314 ----- -1.351 0.462 0.897 RESID 379 (Y): -2.161 -0.065 ----- 0.546 1.500 0.297 RESID 380 (C): -0.518 0.159 ----- 0.337 -0.896 0.002 RESID 381 (S): 1.159 0.309 ----- -0.157 0.249 0.473 RESID 382 (N): -1.252 0.166 ----- -0.126 0.656 -0.366 RESID 383 (L): -4.262 -0.023 ----- -0.195 -0.063 1.339 RESID 384 (P): ----- 0.169 ----- 0.474 -0.795 ----- RESID 385 (F): 5.375 0.372 ----- -0.286 -1.760 0.822 RESID 386 (S): -1.702 0.100 ----- -0.173 0.363 0.167 RESID 387 (T): 2.093 -0.069 ----- 1.835 -0.362 0.260 RESID 388 (A): 5.932 0.380 ----- -0.520 -0.040 1.313 RESID 389 (K): 0.594 0.023 ----- 1.680 0.028 0.295 RESID 390 (S): -2.817 0.182 ----- 0.504 -1.099 0.289 RESID 391 (D): -2.397 0.120 ----- 0.207 0.274 -0.412 RESID 392 (L): -3.880 0.101 ----- -0.654 0.131 -0.332 RESID 393 (Y): -0.553 0.021 ----- 1.426 -0.120 -0.356 RESID 394 (D): -1.783 0.204 ----- 0.632 -0.419 0.341 RESID 395 (L): -2.710 0.529 ----- -0.449 0.791 -0.122 RESID 396 (F): -0.391 -0.260 ----- 3.003 -1.296 0.746 RESID 397 (E): 1.171 1.309 ----- -0.048 -0.335 1.119 RESID 398 (T): -3.190 0.266 ----- -0.227 1.178 -0.029 RESID 399 (I): -0.014 0.302 ----- -1.637 -0.267 -0.309 RESID 400 (G): 0.496 ----- ----- 0.047 ----- -0.723 RESID 401 (K): -1.966 -0.290 ----- 3.216 -3.341 0.585 RESID 402 (V): 11.613 -0.041 ----- -0.088 -1.427 1.039 RESID 403 (N): 2.779 0.024 ----- 0.210 -1.242 0.097 RESID 404 (N): -4.484 0.096 ----- -0.144 3.191 0.127 RESID 405 (A): -1.796 -0.008 ----- 1.457 -0.179 0.546 RESID 406 (E): -5.905 0.313 ----- -1.887 1.845 -0.523 RESID 407 (L): -4.244 0.285 ----- 0.011 0.020 0.366 RESID 408 (R): -2.213 0.543 ----- 0.290 -0.471 0.170 RESID 409 (Y): 7.853 -0.001 ----- 0.701 -0.436 0.770 RESID 410 (D): 2.976 0.146 ----- -1.912 -2.104 0.909 RESID 411 (S): -2.796 0.085 ----- 0.798 -0.691 -0.100 RESID 412 (K): 3.757 0.433 ----- -1.361 -0.254 0.385 RESID 413 (G): 1.388 ----- ----- 0.989 ----- 0.504 RESID 414 (A): 2.224 0.612 ----- 0.244 -0.985 1.183 RESID 415 (P): ----- -0.211 ----- 0.921 1.557 ----- RESID 416 (T): -11.743 0.490 ----- -0.902 3.278 -0.747 RESID 417 (G): 4.016 ----- ----- 1.530 ----- 0.218 RESID 418 (I): -1.066 0.453 ----- -0.528 -1.221 0.185 RESID 419 (A): -0.642 -0.042 ----- -0.131 2.716 0.529 RESID 420 (V): -1.726 0.142 ----- -0.281 -1.583 -0.561 RESID 421 (V): 0.281 0.181 ----- 0.482 1.365 -0.061 RESID 422 (E): -0.355 0.349 ----- 0.208 2.202 0.532 RESID 423 (Y): 1.046 0.471 ----- 1.724 0.035 0.791 RESID 424 (D): 0.070 0.240 ----- 1.404 1.357 -0.683 RESID 425 (N): 5.673 0.514 ----- -0.923 0.554 1.948 RESID 426 (V): 5.458 0.011 ----- -0.097 -0.459 0.426 RESID 427 (D): 2.087 -0.059 ----- 0.755 -0.811 0.419 RESID 428 (D): -2.036 0.225 ----- -0.460 -0.426 -0.494 RESID 429 (A): 1.441 -0.001 ----- 1.040 -0.149 -0.184 RESID 430 (D): -2.801 0.095 ----- 0.491 -0.238 0.251 RESID 431 (V): 2.403 0.107 ----- 0.069 -0.293 0.194 RESID 432 (C): 1.594 -0.022 ----- -0.324 -1.169 0.607 RESID 433 (I): 1.208 -0.248 ----- 1.946 0.833 -0.267 RESID 434 (E): 0.126 -0.090 ----- 2.156 -0.476 -0.220 RESID 435 (R): -3.971 0.156 ----- 0.331 0.126 1.372 RESID 436 (L): -3.436 0.577 ----- -0.960 0.714 1.000 RESID 437 (N): 0.674 0.187 ----- 2.065 0.838 -0.061 RESID 438 (N): 7.435 -0.080 ----- 1.979 -1.356 1.205 RESID 439 (Y): -1.266 0.001 ----- 0.057 0.869 0.284 RESID 440 (N): -0.611 0.386 ----- -0.337 0.970 -0.396 RESID 441 (Y): 2.733 0.401 ----- -1.280 0.079 0.637 RESID 442 (G): -1.232 ----- ----- 1.727 ----- 0.009 RESID 443 (G): -1.142 ----- ----- 0.369 ----- -0.532 RESID 444 (C): 1.955 0.095 ----- 0.514 1.277 0.178 RESID 445 (D): -5.065 0.332 ----- -1.702 -0.374 0.195 RESID 446 (L): 0.251 0.455 ----- 0.439 -0.269 1.112 RESID 447 (D): 0.246 0.514 ----- -0.659 -0.622 0.168 RESID 448 (I): 1.742 0.484 ----- 0.598 0.087 -0.084 RESID 449 (S): 1.419 0.026 ----- 1.184 0.391 0.228 RESID 450 (Y): -3.493 0.397 ----- -0.919 -0.166 -0.484 RESID 451 (A): -4.088 0.406 ----- -0.618 1.404 0.761 RESID 452 (K): -3.836 0.231 ----- 0.018 1.988 0.642 RESID 453 (R): -2.593 0.185 ----- 1.256 -0.654 0.003 DATA CS_STAT_INFO N RMS: 3.372 ppm Count: 95 Average Difference: 0.291 +/- 3.377 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 106 Average Difference: -0.208 +/- 0.317 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: 1.060 ppm Count: 98 Average Difference: -0.257 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 90 Average Difference: -0.037 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 95 Average Difference: -0.257 +/- 0.540 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.350 0.420 RESID 356 (S): CA 58.321 58.321 59.152 -0.831 RESID 356 (S): CB 64.174 64.174 63.654 0.520 RESID 357 (V): N 121.456 121.456 119.853 1.603 RESID 357 (V): HA 4.324 4.324 4.134 0.190 RESID 357 (V): CA 62.889 62.889 62.172 0.716 RESID 357 (V): CB 32.930 32.930 33.060 -0.130 RESID 357 (V): H 8.587 8.587 7.462 1.125 RESID 358 (N): N 121.843 121.843 125.226 -3.383 RESID 358 (N): HA 4.936 4.936 5.018 -0.082 RESID 358 (N): CA 53.511 53.511 52.312 1.199 RESID 358 (N): CB 38.739 38.739 41.562 -2.823 RESID 358 (N): H 8.707 8.707 8.241 0.466 RESID 359 (E): N 122.284 122.284 121.256 1.028 RESID 359 (E): HA 4.379 4.379 4.099 0.280 RESID 359 (E): CA 58.808 58.808 59.327 -0.519 RESID 359 (E): CB 30.002 30.002 29.393 0.609 RESID 359 (E): H 8.757 8.757 8.885 -0.128 RESID 360 (E): N 119.821 119.821 119.385 0.436 RESID 360 (E): HA 4.317 4.317 4.136 0.181 RESID 360 (E): CA 59.132 59.132 58.790 0.342 RESID 360 (E): CB 29.336 29.336 28.683 0.653 RESID 360 (E): H 8.696 8.696 8.830 -0.134 RESID 361 (A): N 123.471 123.471 120.841 2.630 RESID 361 (A): HA 4.410 4.410 4.082 0.328 RESID 361 (A): CA 54.949 54.949 54.355 0.594 RESID 361 (A): CB 18.709 18.709 18.326 0.383 RESID 361 (A): H 8.283 8.283 7.802 0.481 RESID 362 (R): N 119.019 119.019 116.621 2.398 RESID 362 (R): HA 4.376 4.376 4.154 0.222 RESID 362 (R): CA 58.806 58.806 58.183 0.623 RESID 362 (R): CB 30.231 30.231 30.082 0.149 RESID 362 (R): H 8.237 8.237 7.401 0.836 RESID 363 (K): N 118.549 118.549 118.636 -0.087 RESID 363 (K): HA 4.317 4.317 4.078 0.239 RESID 363 (K): CA 58.595 58.595 59.136 -0.541 RESID 363 (K): CB 32.524 32.524 32.002 0.522 RESID 363 (K): H 8.429 8.429 8.074 0.355 RESID 364 (F): N 119.023 119.023 117.152 1.871 RESID 364 (F): HA 4.598 4.598 4.350 0.248 RESID 364 (F): CA 61.240 61.240 59.257 1.983 RESID 364 (F): CB 40.211 40.211 39.485 0.726 RESID 364 (F): H 8.247 8.247 8.016 0.231 RESID 365 (T): N 102.103 102.103 109.577 -7.474 RESID 365 (T): HA 4.370 4.370 4.346 0.024 RESID 365 (T): CA 61.774 61.774 62.193 -0.419 RESID 365 (T): CB 70.321 70.321 70.644 -0.323 RESID 365 (T): H 7.761 7.761 7.975 -0.214 RESID 366 (E): N 124.823 124.823 122.894 1.929 RESID 366 (E): HA 4.474 4.474 4.401 0.073 RESID 366 (E): CA 57.183 57.183 56.924 0.259 RESID 366 (E): CB 30.673 30.673 30.747 -0.074 RESID 366 (E): H 7.940 7.940 8.235 -0.295 RESID 367 (N): N 118.676 118.676 119.948 -1.272 RESID 367 (N): HA 4.611 4.611 4.411 0.200 RESID 367 (N): CA 54.081 54.081 54.551 -0.470 RESID 367 (N): CB 37.313 37.313 37.113 0.200 RESID 367 (N): H 9.339 9.339 8.910 0.429 RESID 368 (V): N 115.643 115.643 118.631 -2.988 RESID 368 (V): HA 5.119 5.119 4.261 0.858 RESID 368 (V): CA 60.907 60.907 62.238 -1.331 RESID 368 (V): CB 33.792 33.792 32.775 1.017 RESID 368 (V): H 7.280 7.280 7.338 -0.058 RESID 369 (V): N 121.508 121.508 120.615 0.893 RESID 369 (V): HA 4.349 4.349 3.939 0.410 RESID 369 (V): CA 59.471 59.471 59.261 0.210 RESID 369 (V): CB 35.682 35.682 35.457 0.225 RESID 369 (V): H 8.851 8.851 7.766 1.085 RESID 370 (G): N 105.193 105.193 108.376 -3.183 RESID 370 (G): CA 43.535 43.535 43.653 -0.118 RESID 370 (G): H 7.294 7.294 7.639 -0.345 RESID 371 (G): N 104.801 104.801 108.525 -3.724 RESID 371 (G): CA 47.011 47.011 44.696 2.315 RESID 371 (G): H 8.546 8.546 7.911 0.635 RESID 372 (G): N 106.869 106.869 108.332 -1.463 RESID 372 (G): CA 44.434 44.434 43.998 0.436 RESID 372 (G): H 9.196 9.196 8.013 1.183 RESID 373 (E): N 117.923 117.923 118.565 -0.642 RESID 373 (E): HA 4.499 4.499 4.129 0.370 RESID 373 (E): CA 55.544 55.544 56.383 -0.839 RESID 373 (E): CB 31.018 31.018 30.668 0.350 RESID 373 (E): H 8.384 8.384 8.536 -0.152 RESID 374 (R): N 120.877 120.877 120.451 0.426 RESID 374 (R): HA 1.388 1.388 2.857 -1.469 RESID 374 (R): CA 57.419 57.419 56.287 1.132 RESID 374 (R): CB 30.109 30.109 29.198 0.911 RESID 374 (R): H 8.280 8.280 8.385 -0.105 RESID 375 (N): N 122.499 122.499 121.053 1.446 RESID 375 (N): HA 4.773 4.773 4.833 -0.060 RESID 375 (N): CA 53.010 53.010 51.696 1.314 RESID 375 (N): CB 39.421 39.421 41.646 -2.225 RESID 375 (N): H 7.401 7.401 7.659 -0.258 RESID 376 (R): N 115.074 115.074 117.607 -2.533 RESID 376 (R): HA 4.468 4.468 4.403 0.065 RESID 376 (R): CA 58.536 58.536 56.544 1.992 RESID 376 (R): CB 29.990 29.990 28.182 1.808 RESID 376 (R): H 8.345 8.345 9.016 -0.671 RESID 377 (L): N 121.453 121.453 122.189 -0.736 RESID 377 (L): HA 5.292 5.292 4.805 0.487 RESID 377 (L): CA 54.172 54.172 54.135 0.037 RESID 377 (L): CB 44.954 44.954 44.495 0.459 RESID 377 (L): H 7.998 7.998 8.087 -0.089 RESID 378 (I): N 125.635 125.635 128.074 -2.439 RESID 378 (I): HA 5.020 5.020 4.756 0.264 RESID 378 (I): CA 57.333 57.333 58.529 -1.196 RESID 378 (I): CB 39.954 39.954 38.944 1.010 RESID 378 (I): H 9.929 9.929 9.175 0.754 RESID 379 (Y): N 127.743 127.743 129.965 -2.222 RESID 379 (Y): HA 4.888 4.888 4.927 -0.039 RESID 379 (Y): CA 57.413 57.413 57.056 0.357 RESID 379 (Y): CB 41.857 41.857 40.445 1.412 RESID 379 (Y): H 9.537 9.537 9.309 0.228 RESID 380 (C): N 127.976 127.976 128.556 -0.580 RESID 380 (C): HA 5.714 5.714 5.648 0.066 RESID 380 (C): CA 55.928 55.928 55.584 0.344 RESID 380 (C): CB 29.477 29.477 30.702 -1.225 RESID 380 (C): H 8.654 8.654 8.796 -0.142 RESID 381 (S): N 121.855 121.855 120.799 1.056 RESID 381 (S): HA 5.571 5.571 5.342 0.229 RESID 381 (S): CA 56.598 56.598 57.047 -0.449 RESID 381 (S): CB 66.425 66.425 66.527 -0.102 RESID 381 (S): H 9.601 9.601 9.152 0.449 RESID 382 (N): N 115.900 115.900 117.152 -1.252 RESID 382 (N): HA 4.615 4.615 4.465 0.150 RESID 382 (N): CA 54.087 54.087 54.287 -0.200 RESID 382 (N): CB 38.633 38.633 38.055 0.578 RESID 382 (N): H 8.339 8.339 8.604 -0.265 RESID 383 (L): N 115.831 115.831 119.969 -4.138 RESID 383 (L): HA 4.459 4.459 4.486 -0.027 RESID 383 (L): CA 54.323 54.323 54.645 -0.322 RESID 383 (L): CB 41.547 41.547 41.730 -0.183 RESID 383 (L): H 9.077 9.077 7.740 1.337 RESID 384 (P): HA 4.724 4.724 4.527 0.197 RESID 384 (P): CA 63.157 63.157 62.470 0.687 RESID 384 (P): CB 31.730 31.730 32.331 -0.601 RESID 385 (F): N 126.487 126.487 122.230 4.257 RESID 385 (F): HA 4.720 4.720 4.289 0.431 RESID 385 (F): CA 59.433 59.433 59.454 -0.021 RESID 385 (F): CB 37.446 37.446 39.208 -1.762 RESID 385 (F): H 9.537 9.537 8.997 0.540 RESID 386 (S): N 111.529 111.529 113.130 -1.601 RESID 386 (S): HA 4.583 4.583 4.479 0.104 RESID 386 (S): CA 58.530 58.530 57.691 0.839 RESID 386 (S): CB 63.170 63.170 63.210 -0.040 RESID 386 (S): H 8.155 8.155 8.064 0.091 RESID 387 (T): N 120.174 120.174 117.466 2.708 RESID 387 (T): HA 4.219 4.219 4.241 -0.022 RESID 387 (T): CA 65.865 65.865 64.476 1.389 RESID 387 (T): CB 69.511 69.511 69.701 -0.189 RESID 387 (T): H 7.749 7.749 7.422 0.327 RESID 388 (A): N 131.537 131.537 125.768 5.769 RESID 388 (A): HA 5.097 5.097 4.720 0.377 RESID 388 (A): CA 50.214 50.214 50.716 -0.502 RESID 388 (A): CB 21.623 21.623 21.674 -0.051 RESID 388 (A): H 9.811 9.811 8.379 1.432 RESID 389 (K): N 123.180 123.180 122.343 0.837 RESID 389 (K): HA 4.046 4.046 4.002 0.044 RESID 389 (K): CA 61.414 61.414 59.881 1.533 RESID 389 (K): CB 32.481 32.481 32.465 0.016 RESID 389 (K): H 9.292 9.292 9.069 0.223 RESID 390 (S): N 111.090 111.090 113.692 -2.602 RESID 390 (S): HA 4.451 4.451 4.253 0.198 RESID 390 (S): CA 61.697 61.697 61.150 0.547 RESID 390 (S): CB 61.736 61.736 62.815 -1.079 RESID 390 (S): H 8.803 8.803 8.509 0.294 RESID 391 (D): N 120.920 120.920 123.254 -2.334 RESID 391 (D): HA 4.720 4.720 4.597 0.123 RESID 391 (D): CA 57.324 57.324 57.077 0.247 RESID 391 (D): CB 41.457 41.457 41.160 0.297 RESID 391 (D): H 7.309 7.309 7.721 -0.412 RESID 392 (L): N 118.028 118.028 122.152 -4.124 RESID 392 (L): HA 4.229 4.229 4.122 0.107 RESID 392 (L): CA 57.555 57.555 58.379 -0.824 RESID 392 (L): CB 42.327 42.327 42.218 0.109 RESID 392 (L): H 8.117 8.117 8.400 -0.283 RESID 393 (Y): N 118.029 118.029 118.448 -0.419 RESID 393 (Y): HA 3.983 3.983 4.009 -0.026 RESID 393 (Y): CA 64.047 64.047 62.779 1.268 RESID 393 (Y): CB 38.014 38.014 38.199 -0.185 RESID 393 (Y): H 7.979 7.979 8.629 -0.650 RESID 394 (D): N 117.161 117.161 118.924 -1.763 RESID 394 (D): HA 4.564 4.564 4.394 0.170 RESID 394 (D): CA 57.607 57.607 57.071 0.536 RESID 394 (D): CB 40.619 40.619 40.922 -0.303 RESID 394 (D): H 8.104 8.104 7.751 0.353 RESID 395 (L): N 117.683 117.683 120.702 -3.019 RESID 395 (L): HA 4.363 4.363 3.883 0.480 RESID 395 (L): CA 57.470 57.470 57.966 -0.496 RESID 395 (L): CB 42.586 42.586 41.812 0.774 RESID 395 (L): H 7.967 7.967 7.999 -0.032 RESID 396 (F): N 116.010 116.010 116.286 -0.276 RESID 396 (F): HA 4.223 4.223 4.564 -0.341 RESID 396 (F): CA 63.243 63.243 60.242 3.001 RESID 396 (F): CB 37.506 37.506 38.723 -1.217 RESID 396 (F): H 8.825 8.825 8.223 0.602 RESID 397 (E): N 120.436 120.436 119.414 1.022 RESID 397 (E): HA 5.502 5.502 4.229 1.273 RESID 397 (E): CA 58.463 58.463 59.283 -0.820 RESID 397 (E): CB 28.981 28.981 28.960 0.021 RESID 397 (E): H 9.212 9.212 8.271 0.941 RESID 398 (T): N 109.592 109.592 112.008 -2.416 RESID 398 (T): HA 4.338 4.338 4.106 0.232 RESID 398 (T): CA 64.804 64.804 64.536 0.268 RESID 398 (T): CB 69.590 69.590 68.579 1.010 RESID 398 (T): H 7.480 7.480 7.530 -0.050 RESID 399 (I): N 119.695 119.695 120.235 -0.540 RESID 399 (I): HA 4.134 4.134 3.826 0.308 RESID 399 (I): CA 60.923 60.923 62.833 -1.910 RESID 399 (I): CB 37.587 37.587 38.306 -0.719 RESID 399 (I): H 7.296 7.296 7.619 -0.323 RESID 400 (G): N 104.024 104.024 104.352 -0.328 RESID 400 (G): CA 44.798 44.798 45.159 -0.361 RESID 400 (G): H 7.314 7.314 7.542 -0.228 RESID 401 (K): N 117.442 117.442 121.319 -3.877 RESID 401 (K): HA 4.494 4.494 4.794 -0.300 RESID 401 (K): CA 58.091 58.091 56.762 1.329 RESID 401 (K): CB 33.144 33.144 35.523 -2.379 RESID 401 (K): H 8.481 8.481 7.938 0.543 RESID 402 (V): N 129.759 129.759 122.547 7.212 RESID 402 (V): HA 4.204 4.204 4.541 -0.337 RESID 402 (V): CA 61.597 61.597 60.805 0.792 RESID 402 (V): CB 34.120 34.120 34.717 -0.597 RESID 402 (V): H 9.525 9.525 9.373 0.152 RESID 403 (N): N 125.421 125.421 122.993 2.428 RESID 403 (N): HA 4.950 4.950 4.922 0.028 RESID 403 (N): CA 54.198 54.198 53.783 0.415 RESID 403 (N): CB 39.398 39.398 40.745 -1.347 RESID 403 (N): H 9.127 9.127 8.560 0.567 RESID 404 (N): N 114.950 114.950 119.567 -4.617 RESID 404 (N): HA 4.935 4.935 4.833 0.102 RESID 404 (N): CA 52.914 52.914 53.007 -0.093 RESID 404 (N): CB 42.671 42.671 39.414 3.257 RESID 404 (N): H 7.571 7.571 7.409 0.162 RESID 405 (A): N 125.156 125.156 126.871 -1.715 RESID 405 (A): HA 5.218 5.218 5.292 -0.074 RESID 405 (A): CA 51.957 51.957 50.671 1.286 RESID 405 (A): CB 21.305 21.305 21.880 -0.575 RESID 405 (A): H 8.214 8.214 7.736 0.478 RESID 406 (E): N 117.348 117.348 121.267 -3.919 RESID 406 (E): HA 4.941 4.941 4.559 0.382 RESID 406 (E): CA 54.067 54.067 56.118 -2.051 RESID 406 (E): CB 35.532 35.532 33.410 2.122 RESID 406 (E): H 8.524 8.524 9.207 -0.683 RESID 407 (L): N 121.658 121.658 124.458 -2.800 RESID 407 (L): HA 4.787 4.787 4.704 0.083 RESID 407 (L): CA 54.610 54.610 53.736 0.874 RESID 407 (L): CB 43.028 43.028 43.791 -0.763 RESID 407 (L): H 9.193 9.193 8.698 0.495 RESID 408 (R): N 120.236 120.236 123.728 -3.492 RESID 408 (R): HA 4.692 4.692 4.084 0.608 RESID 408 (R): CA 55.373 55.373 55.934 -0.560 RESID 408 (R): CB 31.488 31.488 31.265 0.223 RESID 408 (R): H 8.543 8.543 8.269 0.274 RESID 409 (Y): N 129.582 129.582 123.520 6.062 RESID 409 (Y): HA 5.357 5.357 5.274 0.083 RESID 409 (Y): CA 57.021 57.021 55.371 1.650 RESID 409 (Y): CB 41.020 41.020 39.977 1.043 RESID 409 (Y): H 9.225 9.225 8.190 1.035 RESID 410 (D): N 121.492 121.492 122.989 -1.497 RESID 410 (D): HA 4.879 4.879 4.551 0.328 RESID 410 (D): CA 52.763 52.763 55.745 -2.982 RESID 410 (D): CB 41.036 41.036 41.300 -0.264 RESID 410 (D): H 9.465 9.465 8.921 0.544 RESID 411 (S): N 112.941 112.941 113.425 -0.484 RESID 411 (S): HA 4.466 4.466 4.434 0.032 RESID 411 (S): CA 61.313 61.313 60.321 0.992 RESID 411 (S): CB 62.961 62.961 63.455 -0.494 RESID 411 (S): H 8.707 8.707 8.541 0.166 RESID 412 (K): N 120.869 120.869 117.874 2.995 RESID 412 (K): HA 4.784 4.784 4.454 0.330 RESID 412 (K): CA 55.545 55.545 56.392 -0.847 RESID 412 (K): CB 32.453 32.453 33.875 -1.422 RESID 412 (K): H 8.522 8.522 7.833 0.689 RESID 413 (G): N 109.362 109.362 106.826 2.536 RESID 413 (G): CA 45.595 45.595 44.821 0.774 RESID 413 (G): H 8.530 8.530 7.788 0.742 RESID 414 (A): N 126.379 126.379 125.425 0.954 RESID 414 (A): HA 5.094 5.094 4.445 0.649 RESID 414 (A): CA 50.147 50.147 49.816 0.331 RESID 414 (A): CB 18.468 18.468 19.498 -1.030 RESID 414 (A): H 8.973 8.973 7.867 1.106 RESID 415 (P): HA 4.612 4.612 4.937 -0.325 RESID 415 (P): CA 63.235 63.235 62.759 0.476 RESID 415 (P): CB 33.214 33.214 32.395 0.819 RESID 416 (T): N 105.947 105.947 111.026 -5.079 RESID 416 (T): HA 4.626 4.626 4.682 -0.056 RESID 416 (T): CA 61.766 61.766 61.525 0.241 RESID 416 (T): CB 72.228 72.228 70.494 1.734 RESID 416 (T): H 8.057 8.057 8.091 -0.034 RESID 417 (G): N 113.129 113.129 110.006 3.123 RESID 417 (G): CA 46.439 46.439 45.189 1.250 RESID 417 (G): H 8.619 8.619 8.611 0.008 RESID 418 (I): N 119.665 119.665 120.832 -1.167 RESID 418 (I): HA 5.250 5.250 4.834 0.416 RESID 418 (I): CA 59.271 59.271 59.925 -0.654 RESID 418 (I): CB 40.316 40.316 41.466 -1.150 RESID 418 (I): H 7.655 7.655 7.510 0.145 RESID 419 (A): N 126.865 126.865 127.833 -0.968 RESID 419 (A): HA 5.195 5.195 5.248 -0.053 RESID 419 (A): CA 50.233 50.233 50.457 -0.224 RESID 419 (A): CB 25.826 25.826 23.138 2.688 RESID 419 (A): H 9.351 9.351 8.885 0.466 RESID 420 (V): N 117.478 117.478 119.003 -1.525 RESID 420 (V): HA 4.964 4.964 4.871 0.093 RESID 420 (V): CA 60.912 60.912 61.212 -0.300 RESID 420 (V): CB 34.342 34.342 36.017 -1.675 RESID 420 (V): H 8.341 8.341 8.982 -0.641 RESID 421 (V): N 126.379 126.379 125.661 0.718 RESID 421 (V): HA 4.453 4.453 4.301 0.152 RESID 421 (V): CA 61.204 61.204 60.859 0.345 RESID 421 (V): CB 35.675 35.675 35.217 0.459 RESID 421 (V): H 8.965 8.965 9.062 -0.097 RESID 422 (E): N 127.424 127.424 127.715 -0.291 RESID 422 (E): HA 5.155 5.155 4.879 0.276 RESID 422 (E): CA 54.843 54.843 54.800 0.043 RESID 422 (E): CB 33.800 33.800 31.659 2.141 RESID 422 (E): H 9.421 9.421 8.886 0.535 RESID 423 (Y): N 128.132 128.132 127.226 0.906 RESID 423 (Y): HA 4.901 4.901 4.562 0.339 RESID 423 (Y): CA 61.370 61.370 58.671 2.699 RESID 423 (Y): CB 39.371 39.371 39.757 -0.386 RESID 423 (Y): H 8.849 8.849 8.384 0.465 RESID 424 (D): N 119.634 119.634 119.042 0.592 RESID 424 (D): HA 4.773 4.773 4.432 0.341 RESID 424 (D): CA 57.439 57.439 56.018 1.421 RESID 424 (D): CB 42.747 42.747 41.238 1.509 RESID 424 (D): H 8.220 8.220 8.935 -0.715 RESID 425 (N): N 115.552 115.552 112.664 2.888 RESID 425 (N): HA 5.258 5.258 4.726 0.532 RESID 425 (N): CA 51.376 51.376 52.340 -0.964 RESID 425 (N): CB 41.034 41.034 40.889 0.145 RESID 425 (N): H 9.411 9.411 7.437 1.974 RESID 426 (V): N 126.520 126.520 121.546 4.974 RESID 426 (V): HA 3.917 3.917 3.921 -0.004 RESID 426 (V): CA 65.190 65.190 64.670 0.520 RESID 426 (V): CB 31.822 31.822 32.246 -0.424 RESID 426 (V): H 9.154 9.154 8.777 0.377 RESID 427 (D): N 120.717 120.717 120.084 0.633 RESID 427 (D): HA 4.578 4.578 4.496 0.082 RESID 427 (D): CA 57.344 57.344 57.342 0.002 RESID 427 (D): CB 40.033 40.033 40.346 -0.313 RESID 427 (D): H 8.305 8.305 8.034 0.271 RESID 428 (D): N 117.482 117.482 121.034 -3.552 RESID 428 (D): HA 4.462 4.462 4.236 0.226 RESID 428 (D): CA 56.490 56.490 57.392 -0.902 RESID 428 (D): CB 40.053 40.053 40.198 -0.145 RESID 428 (D): H 7.600 7.600 8.010 -0.410 RESID 429 (A): N 123.645 123.645 121.580 2.065 RESID 429 (A): HA 3.854 3.854 3.655 0.199 RESID 429 (A): CA 55.884 55.884 55.242 0.642 RESID 429 (A): CB 18.426 18.426 18.462 -0.035 RESID 429 (A): H 7.153 7.153 7.421 -0.268 RESID 430 (D): N 115.821 115.821 118.428 -2.607 RESID 430 (D): HA 4.478 4.478 4.419 0.059 RESID 430 (D): CA 57.568 57.568 56.906 0.662 RESID 430 (D): CB 40.307 40.307 41.086 -0.778 RESID 430 (D): H 8.029 8.029 7.609 0.420 RESID 431 (V): N 120.911 120.911 118.518 2.393 RESID 431 (V): HA 3.861 3.861 3.682 0.179 RESID 431 (V): CA 65.987 65.987 66.513 -0.526 RESID 431 (V): CB 31.505 31.505 31.707 -0.202 RESID 431 (V): H 7.509 7.509 7.854 -0.345 RESID 432 (C): N 121.808 121.808 119.997 1.811 RESID 432 (C): HA 3.953 3.953 3.968 -0.015 RESID 432 (C): CA 63.307 63.307 63.542 -0.235 RESID 432 (C): CB 26.151 26.151 27.226 -1.075 RESID 432 (C): H 8.601 8.601 8.105 0.496 RESID 433 (I): N 117.428 117.428 116.377 1.051 RESID 433 (I): HA 3.576 3.576 3.809 -0.233 RESID 433 (I): CA 65.891 65.891 64.059 1.832 RESID 433 (I): CB 38.339 38.339 37.521 0.818 RESID 433 (I): H 7.724 7.724 8.052 -0.328 RESID 434 (E): N 117.961 117.961 117.667 0.294 RESID 434 (E): HA 4.196 4.196 4.291 -0.095 RESID 434 (E): CA 59.655 59.655 57.481 2.174 RESID 434 (E): CB 30.386 30.386 30.866 -0.480 RESID 434 (E): H 7.663 7.663 7.892 -0.229 RESID 435 (R): N 114.681 114.681 118.550 -3.869 RESID 435 (R): HA 4.510 4.510 4.362 0.148 RESID 435 (R): CA 58.258 58.258 57.883 0.375 RESID 435 (R): CB 31.932 31.932 31.902 0.030 RESID 435 (R): H 9.001 9.001 7.687 1.314 RESID 436 (L): N 115.828 115.828 119.355 -3.527 RESID 436 (L): HA 4.808 4.808 4.289 0.519 RESID 436 (L): CA 54.863 54.863 55.763 -0.900 RESID 436 (L): CB 43.002 43.002 42.386 0.616 RESID 436 (L): H 9.081 9.081 8.153 0.928 RESID 437 (N): N 117.474 117.474 116.794 0.680 RESID 437 (N): HA 4.795 4.795 4.612 0.183 RESID 437 (N): CA 56.019 56.019 54.001 2.018 RESID 437 (N): CB 38.676 38.676 37.806 0.870 RESID 437 (N): H 7.877 7.877 7.935 -0.058 RESID 438 (N): N 122.633 122.633 114.600 8.033 RESID 438 (N): HA 4.594 4.594 4.803 -0.209 RESID 438 (N): CA 55.766 55.766 53.453 2.313 RESID 438 (N): CB 38.424 38.424 40.305 -1.881 RESID 438 (N): H 9.348 9.348 8.038 1.310 RESID 439 (Y): N 121.536 121.536 122.162 -0.626 RESID 439 (Y): HA 4.598 4.598 4.625 -0.027 RESID 439 (Y): CA 58.010 58.010 57.296 0.714 RESID 439 (Y): CB 40.883 40.883 39.917 0.966 RESID 439 (Y): H 8.130 8.130 7.784 0.346 RESID 440 (N): N 126.630 126.630 127.611 -0.981 RESID 440 (N): HA 5.138 5.138 4.545 0.593 RESID 440 (N): CA 53.649 53.649 53.690 -0.041 RESID 440 (N): CB 39.446 39.446 38.137 1.309 RESID 440 (N): H 8.066 8.066 8.585 -0.519 RESID 441 (Y): N 129.758 129.758 126.473 3.285 RESID 441 (Y): HA 4.944 4.944 4.391 0.553 RESID 441 (Y): CA 55.910 55.910 56.405 -0.495 RESID 441 (Y): CB 41.290 41.290 40.118 1.172 RESID 441 (Y): H 9.249 9.249 8.454 0.795 RESID 442 (G): N 114.955 114.955 117.124 -2.169 RESID 442 (G): CA 46.869 46.869 45.175 1.694 RESID 442 (G): H 8.736 8.736 9.009 -0.273 RESID 443 (G): N 103.860 103.860 106.109 -2.249 RESID 443 (G): CA 45.179 45.179 45.211 -0.032 RESID 443 (G): H 7.790 7.790 8.459 -0.669 RESID 444 (C): N 120.702 120.702 120.274 0.428 RESID 444 (C): HA 4.711 4.711 4.573 0.138 RESID 444 (C): CA 58.227 58.227 58.209 0.018 RESID 444 (C): CB 31.053 31.053 30.256 0.797 RESID 444 (C): H 7.768 7.768 7.627 0.141 RESID 445 (D): N 122.912 122.912 126.328 -3.416 RESID 445 (D): HA 5.079 5.079 4.692 0.387 RESID 445 (D): CA 53.795 53.795 53.943 -0.148 RESID 445 (D): CB 40.366 40.366 40.190 0.176 RESID 445 (D): H 8.674 8.674 8.690 -0.016 RESID 446 (L): N 127.057 127.057 126.078 0.979 RESID 446 (L): HA 4.580 4.580 4.162 0.418 RESID 446 (L): CA 56.412 56.412 55.873 0.539 RESID 446 (L): CB 42.372 42.372 42.415 -0.043 RESID 446 (L): H 9.273 9.273 7.967 1.306 RESID 447 (D): N 122.705 122.705 122.875 -0.170 RESID 447 (D): HA 5.476 5.476 4.977 0.499 RESID 447 (D): CA 53.132 53.132 53.774 -0.642 RESID 447 (D): CB 42.474 42.474 42.831 -0.357 RESID 447 (D): H 8.425 8.425 8.478 -0.053 RESID 448 (I): N 126.467 126.467 125.240 1.227 RESID 448 (I): HA 5.454 5.454 5.028 0.426 RESID 448 (I): CA 59.710 59.710 59.249 0.461 RESID 448 (I): CB 41.026 41.026 40.565 0.461 RESID 448 (I): H 8.872 8.872 9.072 -0.200 RESID 449 (S): N 120.237 120.237 119.361 0.876 RESID 449 (S): HA 4.684 4.684 4.668 0.016 RESID 449 (S): CA 57.284 57.284 56.086 1.198 RESID 449 (S): CB 65.778 65.778 65.410 0.368 RESID 449 (S): H 9.180 9.180 9.091 0.089 RESID 450 (Y): N 117.928 117.928 121.382 -3.454 RESID 450 (Y): HA 5.060 5.060 4.801 0.259 RESID 450 (Y): CA 59.237 59.237 59.927 -0.690 RESID 450 (Y): CB 38.449 38.449 38.820 -0.371 RESID 450 (Y): H 8.369 8.369 8.860 -0.491 RESID 451 (A): N 123.741 123.741 125.453 -1.712 RESID 451 (A): HA 4.974 4.974 4.770 0.204 RESID 451 (A): CA 51.045 51.045 51.580 -0.535 RESID 451 (A): CB 20.806 20.806 19.804 1.002 RESID 451 (A): H 9.552 9.552 8.816 0.736 RESID 452 (K): N 121.891 121.891 120.572 1.319 RESID 452 (K): HA 4.679 4.679 4.551 0.128 RESID 452 (K): CA 55.081 55.081 55.125 -0.044 RESID 452 (K): CB 35.660 35.660 32.788 2.872 RESID 452 (K): H 9.301 9.301 8.400 0.901 RESID 453 (R): N 125.493 125.493 122.047 3.446 RESID 453 (R): HA 4.841 4.841 4.263 0.578 RESID 453 (R): CA 56.649 56.649 56.651 -0.002 RESID 453 (R): CB 30.144 30.144 30.168 -0.024 RESID 453 (R): H 8.783 8.783 7.926 0.857 N HA C CA CB H RESID 357 (V): 1.603 0.190 ----- 0.716 -0.130 1.125 RESID 358 (N): -3.383 -0.082 ----- 1.199 -2.823 0.466 RESID 359 (E): 1.028 0.280 ----- -0.519 0.609 -0.128 RESID 360 (E): 0.436 0.181 ----- 0.342 0.653 -0.134 RESID 361 (A): 2.630 0.328 ----- 0.594 0.383 0.481 RESID 362 (R): 2.398 0.222 ----- 0.623 0.149 0.836 RESID 363 (K): -0.087 0.239 ----- -0.541 0.522 0.355 RESID 364 (F): 1.871 0.248 ----- 1.983 0.726 0.231 RESID 365 (T): -7.474 0.024 ----- -0.419 -0.323 -0.214 RESID 366 (E): 1.929 0.073 ----- 0.259 -0.074 -0.295 RESID 367 (N): -1.272 0.200 ----- -0.470 0.200 0.429 RESID 368 (V): -2.988 0.858 ----- -1.331 1.017 -0.058 RESID 369 (V): 0.893 0.410 ----- 0.210 0.225 1.085 RESID 370 (G): -3.183 ----- ----- -0.118 ----- -0.345 RESID 371 (G): -3.724 ----- ----- 2.315 ----- 0.635 RESID 372 (G): -1.463 ----- ----- 0.436 ----- 1.183 RESID 373 (E): -0.642 0.370 ----- -0.839 0.350 -0.152 RESID 374 (R): 0.426 -1.469 ----- 1.132 0.911 -0.105 RESID 375 (N): 1.446 -0.060 ----- 1.314 -2.225 -0.258 RESID 376 (R): -2.533 0.065 ----- 1.992 1.808 -0.671 RESID 377 (L): -0.736 0.487 ----- 0.037 0.459 -0.089 RESID 378 (I): -2.439 0.264 ----- -1.196 1.010 0.754 RESID 379 (Y): -2.222 -0.039 ----- 0.357 1.412 0.228 RESID 380 (C): -0.580 0.066 ----- 0.344 -1.225 -0.142 RESID 381 (S): 1.056 0.229 ----- -0.449 -0.102 0.449 RESID 382 (N): -1.252 0.150 ----- -0.200 0.578 -0.265 RESID 383 (L): -4.138 -0.027 ----- -0.322 -0.183 1.337 RESID 384 (P): ----- 0.197 ----- 0.687 -0.601 ----- RESID 385 (F): 4.257 0.431 ----- -0.021 -1.762 0.540 RESID 386 (S): -1.601 0.104 ----- 0.839 -0.040 0.091 RESID 387 (T): 2.708 -0.022 ----- 1.389 -0.189 0.327 RESID 388 (A): 5.769 0.377 ----- -0.502 -0.051 1.432 RESID 389 (K): 0.837 0.044 ----- 1.533 0.016 0.223 RESID 390 (S): -2.602 0.198 ----- 0.547 -1.079 0.294 RESID 391 (D): -2.334 0.123 ----- 0.247 0.297 -0.412 RESID 392 (L): -4.124 0.107 ----- -0.824 0.109 -0.283 RESID 393 (Y): -0.419 -0.026 ----- 1.268 -0.185 -0.650 RESID 394 (D): -1.763 0.170 ----- 0.536 -0.303 0.353 RESID 395 (L): -3.019 0.480 ----- -0.496 0.774 -0.032 RESID 396 (F): -0.276 -0.341 ----- 3.001 -1.217 0.602 RESID 397 (E): 1.022 1.273 ----- -0.820 0.021 0.941 RESID 398 (T): -2.416 0.232 ----- 0.268 1.010 -0.050 RESID 399 (I): -0.540 0.308 ----- -1.910 -0.719 -0.323 RESID 400 (G): -0.328 ----- ----- -0.361 ----- -0.228 RESID 401 (K): -3.877 -0.300 ----- 1.329 -2.379 0.543 RESID 402 (V): 7.212 -0.337 ----- 0.792 -0.597 0.152 RESID 403 (N): 2.428 0.028 ----- 0.415 -1.347 0.567 RESID 404 (N): -4.617 0.102 ----- -0.093 3.257 0.162 RESID 405 (A): -1.715 -0.074 ----- 1.286 -0.575 0.478 RESID 406 (E): -3.919 0.382 ----- -2.051 2.122 -0.683 RESID 407 (L): -2.800 0.083 ----- 0.874 -0.763 0.495 RESID 408 (R): -3.492 0.608 ----- -0.560 0.223 0.274 RESID 409 (Y): 6.062 0.083 ----- 1.650 1.043 1.035 RESID 410 (D): -1.497 0.328 ----- -2.982 -0.264 0.544 RESID 411 (S): -0.484 0.032 ----- 0.992 -0.494 0.166 RESID 412 (K): 2.995 0.330 ----- -0.847 -1.422 0.689 RESID 413 (G): 2.536 ----- ----- 0.774 ----- 0.742 RESID 414 (A): 0.954 0.649 ----- 0.331 -1.030 1.106 RESID 415 (P): ----- -0.325 ----- 0.476 0.819 ----- RESID 416 (T): -5.079 -0.056 ----- 0.241 1.734 -0.034 RESID 417 (G): 3.123 ----- ----- 1.250 ----- 0.008 RESID 418 (I): -1.167 0.416 ----- -0.654 -1.150 0.145 RESID 419 (A): -0.968 -0.053 ----- -0.224 2.688 0.466 RESID 420 (V): -1.525 0.093 ----- -0.300 -1.675 -0.641 RESID 421 (V): 0.718 0.152 ----- 0.345 0.459 -0.097 RESID 422 (E): -0.291 0.276 ----- 0.043 2.141 0.535 RESID 423 (Y): 0.906 0.339 ----- 2.699 -0.386 0.465 RESID 424 (D): 0.592 0.341 ----- 1.421 1.509 -0.715 RESID 425 (N): 2.888 0.532 ----- -0.964 0.145 1.974 RESID 426 (V): 4.974 -0.004 ----- 0.520 -0.424 0.377 RESID 427 (D): 0.633 0.082 ----- 0.002 -0.313 0.271 RESID 428 (D): -3.552 0.226 ----- -0.902 -0.145 -0.410 RESID 429 (A): 2.065 0.199 ----- 0.642 -0.035 -0.268 RESID 430 (D): -2.607 0.059 ----- 0.662 -0.778 0.420 RESID 431 (V): 2.393 0.179 ----- -0.526 -0.202 -0.345 RESID 432 (C): 1.811 -0.015 ----- -0.235 -1.075 0.496 RESID 433 (I): 1.051 -0.233 ----- 1.832 0.818 -0.328 RESID 434 (E): 0.294 -0.095 ----- 2.174 -0.480 -0.229 RESID 435 (R): -3.869 0.148 ----- 0.375 0.030 1.314 RESID 436 (L): -3.527 0.519 ----- -0.900 0.616 0.928 RESID 437 (N): 0.680 0.183 ----- 2.018 0.870 -0.058 RESID 438 (N): 8.033 -0.209 ----- 2.313 -1.881 1.310 RESID 439 (Y): -0.626 -0.027 ----- 0.714 0.966 0.346 RESID 440 (N): -0.981 0.593 ----- -0.041 1.309 -0.519 RESID 441 (Y): 3.285 0.553 ----- -0.495 1.172 0.795 RESID 442 (G): -2.169 ----- ----- 1.694 ----- -0.273 RESID 443 (G): -2.249 ----- ----- -0.032 ----- -0.669 RESID 444 (C): 0.428 0.138 ----- 0.018 0.797 0.141 RESID 445 (D): -3.416 0.387 ----- -0.148 0.176 -0.016 RESID 446 (L): 0.979 0.418 ----- 0.539 -0.043 1.306 RESID 447 (D): -0.170 0.499 ----- -0.642 -0.357 -0.053 RESID 448 (I): 1.227 0.426 ----- 0.461 0.461 -0.200 RESID 449 (S): 0.876 0.016 ----- 1.198 0.368 0.089 RESID 450 (Y): -3.454 0.259 ----- -0.690 -0.371 -0.491 RESID 451 (A): -1.712 0.204 ----- -0.535 1.002 0.736 RESID 452 (K): 1.319 0.128 ----- -0.044 2.872 0.901 RESID 453 (R): 3.446 0.578 ----- -0.002 -0.024 0.857 DATA CS_STAT_INFO N RMS: 2.782 ppm Count: 95 Average Difference: 0.243 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 106 Average Difference: -0.196 +/- 0.329 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: 1.068 ppm Count: 98 Average Difference: -0.288 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 90 Average Difference: -0.110 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 95 Average Difference: -0.257 +/- 0.564 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.445 0.325 RESID 356 (S): CA 58.321 58.321 58.509 -0.188 RESID 356 (S): CB 64.174 64.174 63.668 0.506 RESID 357 (V): N 121.456 121.456 119.764 1.692 RESID 357 (V): HA 4.324 4.324 3.822 0.502 RESID 357 (V): CA 62.889 62.889 62.918 -0.029 RESID 357 (V): CB 32.930 32.930 31.942 0.989 RESID 357 (V): H 8.587 8.587 7.739 0.848 RESID 358 (N): N 121.843 121.843 122.439 -0.596 RESID 358 (N): HA 4.936 4.936 5.026 -0.090 RESID 358 (N): CA 53.511 53.511 52.318 1.193 RESID 358 (N): CB 38.739 38.739 40.833 -2.094 RESID 358 (N): H 8.707 8.707 8.146 0.561 RESID 359 (E): N 122.284 122.284 120.381 1.903 RESID 359 (E): HA 4.379 4.379 4.041 0.338 RESID 359 (E): CA 58.808 58.808 59.474 -0.666 RESID 359 (E): CB 30.002 30.002 29.407 0.596 RESID 359 (E): H 8.757 8.757 8.854 -0.097 RESID 360 (E): N 119.821 119.821 119.163 0.658 RESID 360 (E): HA 4.317 4.317 4.126 0.191 RESID 360 (E): CA 59.132 59.132 58.667 0.465 RESID 360 (E): CB 29.336 29.336 28.763 0.573 RESID 360 (E): H 8.696 8.696 8.873 -0.177 RESID 361 (A): N 123.471 123.471 121.695 1.776 RESID 361 (A): HA 4.410 4.410 4.034 0.376 RESID 361 (A): CA 54.949 54.949 54.313 0.636 RESID 361 (A): CB 18.709 18.709 18.381 0.328 RESID 361 (A): H 8.283 8.283 7.612 0.671 RESID 362 (R): N 119.019 119.019 117.266 1.753 RESID 362 (R): HA 4.376 4.376 4.173 0.203 RESID 362 (R): CA 58.806 58.806 57.460 1.346 RESID 362 (R): CB 30.231 30.231 29.959 0.272 RESID 362 (R): H 8.237 8.237 7.527 0.710 RESID 363 (K): N 118.549 118.549 118.837 -0.288 RESID 363 (K): HA 4.317 4.317 4.060 0.257 RESID 363 (K): CA 58.595 58.595 59.263 -0.667 RESID 363 (K): CB 32.524 32.524 32.057 0.467 RESID 363 (K): H 8.429 8.429 8.202 0.227 RESID 364 (F): N 119.023 119.023 116.699 2.324 RESID 364 (F): HA 4.598 4.598 4.327 0.271 RESID 364 (F): CA 61.240 61.240 59.321 1.919 RESID 364 (F): CB 40.211 40.211 39.488 0.723 RESID 364 (F): H 8.247 8.247 8.070 0.177 RESID 365 (T): N 102.103 102.103 109.247 -7.144 RESID 365 (T): HA 4.370 4.370 4.357 0.013 RESID 365 (T): CA 61.774 61.774 61.972 -0.198 RESID 365 (T): CB 70.321 70.321 70.606 -0.285 RESID 365 (T): H 7.761 7.761 7.996 -0.235 RESID 366 (E): N 124.823 124.823 122.163 2.660 RESID 366 (E): HA 4.474 4.474 4.513 -0.039 RESID 366 (E): CA 57.183 57.183 56.059 1.124 RESID 366 (E): CB 30.673 30.673 31.289 -0.616 RESID 366 (E): H 7.940 7.940 8.241 -0.301 RESID 367 (N): N 118.676 118.676 120.125 -1.449 RESID 367 (N): HA 4.611 4.611 4.387 0.224 RESID 367 (N): CA 54.081 54.081 54.455 -0.374 RESID 367 (N): CB 37.313 37.313 37.298 0.014 RESID 367 (N): H 9.339 9.339 8.945 0.394 RESID 368 (V): N 115.643 115.643 117.745 -2.102 RESID 368 (V): HA 5.119 5.119 4.854 0.265 RESID 368 (V): CA 60.907 60.907 59.718 1.188 RESID 368 (V): CB 33.792 33.792 35.511 -1.719 RESID 368 (V): H 7.280 7.280 7.568 -0.288 RESID 369 (V): N 121.508 121.508 120.191 1.317 RESID 369 (V): HA 4.349 4.349 3.885 0.464 RESID 369 (V): CA 59.471 59.471 59.251 0.220 RESID 369 (V): CB 35.682 35.682 35.210 0.472 RESID 369 (V): H 8.851 8.851 7.681 1.170 RESID 370 (G): N 105.193 105.193 108.958 -3.765 RESID 370 (G): CA 43.535 43.535 44.154 -0.619 RESID 370 (G): H 7.294 7.294 7.886 -0.592 RESID 371 (G): N 104.801 104.801 110.752 -5.951 RESID 371 (G): CA 47.011 47.011 44.782 2.229 RESID 371 (G): H 8.546 8.546 7.950 0.596 RESID 372 (G): N 106.869 106.869 108.607 -1.738 RESID 372 (G): CA 44.434 44.434 44.053 0.381 RESID 372 (G): H 9.196 9.196 7.956 1.240 RESID 373 (E): N 117.923 117.923 118.973 -1.050 RESID 373 (E): HA 4.499 4.499 4.114 0.385 RESID 373 (E): CA 55.544 55.544 56.477 -0.933 RESID 373 (E): CB 31.018 31.018 30.552 0.466 RESID 373 (E): H 8.384 8.384 8.500 -0.116 RESID 374 (R): N 120.877 120.877 120.347 0.530 RESID 374 (R): HA 1.388 1.388 2.862 -1.474 RESID 374 (R): CA 57.419 57.419 56.216 1.203 RESID 374 (R): CB 30.109 30.109 29.099 1.010 RESID 374 (R): H 8.280 8.280 8.412 -0.132 RESID 375 (N): N 122.499 122.499 122.063 0.436 RESID 375 (N): HA 4.773 4.773 4.954 -0.181 RESID 375 (N): CA 53.010 53.010 51.654 1.356 RESID 375 (N): CB 39.421 39.421 41.628 -2.207 RESID 375 (N): H 7.401 7.401 7.710 -0.309 RESID 376 (R): N 115.074 115.074 117.194 -2.120 RESID 376 (R): HA 4.468 4.468 4.180 0.288 RESID 376 (R): CA 58.536 58.536 58.270 0.266 RESID 376 (R): CB 29.990 29.990 30.062 -0.072 RESID 376 (R): H 8.345 8.345 8.639 -0.294 RESID 377 (L): N 121.453 121.453 120.924 0.529 RESID 377 (L): HA 5.292 5.292 4.790 0.502 RESID 377 (L): CA 54.172 54.172 54.727 -0.555 RESID 377 (L): CB 44.954 44.954 43.680 1.274 RESID 377 (L): H 7.998 7.998 7.561 0.437 RESID 378 (I): N 125.635 125.635 127.418 -1.783 RESID 378 (I): HA 5.020 5.020 4.778 0.242 RESID 378 (I): CA 57.333 57.333 58.626 -1.292 RESID 378 (I): CB 39.954 39.954 39.951 0.003 RESID 378 (I): H 9.929 9.929 9.089 0.840 RESID 379 (Y): N 127.743 127.743 129.608 -1.865 RESID 379 (Y): HA 4.888 4.888 5.063 -0.175 RESID 379 (Y): CA 57.413 57.413 56.551 0.862 RESID 379 (Y): CB 41.857 41.857 40.826 1.031 RESID 379 (Y): H 9.537 9.537 9.359 0.178 RESID 380 (C): N 127.976 127.976 128.720 -0.744 RESID 380 (C): HA 5.714 5.714 5.684 0.030 RESID 380 (C): CA 55.928 55.928 55.498 0.430 RESID 380 (C): CB 29.477 29.477 30.771 -1.294 RESID 380 (C): H 8.654 8.654 8.817 -0.163 RESID 381 (S): N 121.855 121.855 120.803 1.052 RESID 381 (S): HA 5.571 5.571 5.381 0.190 RESID 381 (S): CA 56.598 56.598 57.284 -0.686 RESID 381 (S): CB 66.425 66.425 66.649 -0.224 RESID 381 (S): H 9.601 9.601 9.186 0.415 RESID 382 (N): N 115.900 115.900 116.340 -0.440 RESID 382 (N): HA 4.615 4.615 4.382 0.233 RESID 382 (N): CA 54.087 54.087 54.375 -0.288 RESID 382 (N): CB 38.633 38.633 36.898 1.735 RESID 382 (N): H 8.339 8.339 8.448 -0.109 RESID 383 (L): N 115.831 115.831 121.957 -6.126 RESID 383 (L): HA 4.459 4.459 4.382 0.077 RESID 383 (L): CA 54.323 54.323 54.976 -0.653 RESID 383 (L): CB 41.547 41.547 41.440 0.107 RESID 383 (L): H 9.077 9.077 7.715 1.362 RESID 384 (P): HA 4.724 4.724 4.533 0.191 RESID 384 (P): CA 63.157 63.157 62.611 0.546 RESID 384 (P): CB 31.730 31.730 32.480 -0.750 RESID 385 (F): N 126.487 126.487 120.517 5.970 RESID 385 (F): HA 4.720 4.720 4.348 0.372 RESID 385 (F): CA 59.433 59.433 59.373 0.060 RESID 385 (F): CB 37.446 37.446 38.866 -1.420 RESID 385 (F): H 9.537 9.537 8.786 0.751 RESID 386 (S): N 111.529 111.529 112.467 -0.938 RESID 386 (S): HA 4.583 4.583 4.450 0.133 RESID 386 (S): CA 58.530 58.530 58.155 0.375 RESID 386 (S): CB 63.170 63.170 63.191 -0.021 RESID 386 (S): H 8.155 8.155 7.780 0.375 RESID 387 (T): N 120.174 120.174 119.562 0.612 RESID 387 (T): HA 4.219 4.219 4.335 -0.116 RESID 387 (T): CA 65.865 65.865 64.420 1.445 RESID 387 (T): CB 69.511 69.511 69.855 -0.344 RESID 387 (T): H 7.749 7.749 7.526 0.223 RESID 388 (A): N 131.537 131.537 125.799 5.738 RESID 388 (A): HA 5.097 5.097 4.708 0.389 RESID 388 (A): CA 50.214 50.214 50.801 -0.587 RESID 388 (A): CB 21.623 21.623 21.736 -0.113 RESID 388 (A): H 9.811 9.811 8.572 1.239 RESID 389 (K): N 123.180 123.180 122.189 0.991 RESID 389 (K): HA 4.046 4.046 4.012 0.034 RESID 389 (K): CA 61.414 61.414 59.865 1.549 RESID 389 (K): CB 32.481 32.481 32.361 0.120 RESID 389 (K): H 9.292 9.292 9.059 0.233 RESID 390 (S): N 111.090 111.090 112.205 -1.115 RESID 390 (S): HA 4.451 4.451 4.289 0.162 RESID 390 (S): CA 61.697 61.697 60.813 0.884 RESID 390 (S): CB 61.736 61.736 62.764 -1.028 RESID 390 (S): H 8.803 8.803 8.465 0.338 RESID 391 (D): N 120.920 120.920 123.857 -2.937 RESID 391 (D): HA 4.720 4.720 4.608 0.112 RESID 391 (D): CA 57.324 57.324 56.951 0.373 RESID 391 (D): CB 41.457 41.457 41.192 0.265 RESID 391 (D): H 7.309 7.309 7.726 -0.417 RESID 392 (L): N 118.028 118.028 121.949 -3.921 RESID 392 (L): HA 4.229 4.229 4.121 0.108 RESID 392 (L): CA 57.555 57.555 58.262 -0.707 RESID 392 (L): CB 42.327 42.327 42.222 0.105 RESID 392 (L): H 8.117 8.117 8.497 -0.380 RESID 393 (Y): N 118.029 118.029 118.649 -0.620 RESID 393 (Y): HA 3.983 3.983 4.020 -0.037 RESID 393 (Y): CA 64.047 64.047 62.771 1.276 RESID 393 (Y): CB 38.014 38.014 38.255 -0.241 RESID 393 (Y): H 7.979 7.979 8.522 -0.543 RESID 394 (D): N 117.161 117.161 118.953 -1.792 RESID 394 (D): HA 4.564 4.564 4.393 0.171 RESID 394 (D): CA 57.607 57.607 57.053 0.554 RESID 394 (D): CB 40.619 40.619 40.944 -0.325 RESID 394 (D): H 8.104 8.104 7.725 0.379 RESID 395 (L): N 117.683 117.683 120.571 -2.888 RESID 395 (L): HA 4.363 4.363 3.856 0.507 RESID 395 (L): CA 57.470 57.470 57.870 -0.400 RESID 395 (L): CB 42.586 42.586 41.796 0.790 RESID 395 (L): H 7.967 7.967 7.995 -0.028 RESID 396 (F): N 116.010 116.010 116.053 -0.043 RESID 396 (F): HA 4.223 4.223 4.529 -0.306 RESID 396 (F): CA 63.243 63.243 59.974 3.269 RESID 396 (F): CB 37.506 37.506 38.732 -1.226 RESID 396 (F): H 8.825 8.825 8.132 0.693 RESID 397 (E): N 120.436 120.436 119.409 1.027 RESID 397 (E): HA 5.502 5.502 4.155 1.347 RESID 397 (E): CA 58.463 58.463 59.168 -0.705 RESID 397 (E): CB 28.981 28.981 28.876 0.105 RESID 397 (E): H 9.212 9.212 8.207 1.005 RESID 398 (T): N 109.592 109.592 112.339 -2.747 RESID 398 (T): HA 4.338 4.338 4.078 0.260 RESID 398 (T): CA 64.804 64.804 64.805 -0.001 RESID 398 (T): CB 69.590 69.590 68.424 1.166 RESID 398 (T): H 7.480 7.480 7.471 0.009 RESID 399 (I): N 119.695 119.695 119.465 0.230 RESID 399 (I): HA 4.134 4.134 3.776 0.358 RESID 399 (I): CA 60.923 60.923 62.762 -1.839 RESID 399 (I): CB 37.587 37.587 38.100 -0.513 RESID 399 (I): H 7.296 7.296 7.614 -0.318 RESID 400 (G): N 104.024 104.024 103.921 0.103 RESID 400 (G): CA 44.798 44.798 45.043 -0.245 RESID 400 (G): H 7.314 7.314 7.537 -0.223 RESID 401 (K): N 117.442 117.442 119.739 -2.297 RESID 401 (K): HA 4.494 4.494 5.063 -0.569 RESID 401 (K): CA 58.091 58.091 55.500 2.591 RESID 401 (K): CB 33.144 33.144 37.022 -3.878 RESID 401 (K): H 8.481 8.481 7.993 0.488 RESID 402 (V): N 129.759 129.759 118.700 11.059 RESID 402 (V): HA 4.204 4.204 4.317 -0.113 RESID 402 (V): CA 61.597 61.597 61.386 0.211 RESID 402 (V): CB 34.120 34.120 34.772 -0.652 RESID 402 (V): H 9.525 9.525 9.078 0.447 RESID 403 (N): N 125.421 125.421 121.684 3.737 RESID 403 (N): HA 4.950 4.950 4.872 0.078 RESID 403 (N): CA 54.198 54.198 53.441 0.757 RESID 403 (N): CB 39.398 39.398 40.575 -1.177 RESID 403 (N): H 9.127 9.127 8.950 0.177 RESID 404 (N): N 114.950 114.950 119.482 -4.532 RESID 404 (N): HA 4.935 4.935 4.864 0.071 RESID 404 (N): CA 52.914 52.914 53.115 -0.201 RESID 404 (N): CB 42.671 42.671 39.519 3.152 RESID 404 (N): H 7.571 7.571 7.416 0.155 RESID 405 (A): N 125.156 125.156 127.060 -1.904 RESID 405 (A): HA 5.218 5.218 5.306 -0.088 RESID 405 (A): CA 51.957 51.957 50.677 1.280 RESID 405 (A): CB 21.305 21.305 21.855 -0.550 RESID 405 (A): H 8.214 8.214 7.816 0.398 RESID 406 (E): N 117.348 117.348 121.440 -4.092 RESID 406 (E): HA 4.941 4.941 4.567 0.374 RESID 406 (E): CA 54.067 54.067 55.943 -1.876 RESID 406 (E): CB 35.532 35.532 33.351 2.181 RESID 406 (E): H 8.524 8.524 9.169 -0.645 RESID 407 (L): N 121.658 121.658 124.175 -2.517 RESID 407 (L): HA 4.787 4.787 4.688 0.099 RESID 407 (L): CA 54.610 54.610 53.595 1.015 RESID 407 (L): CB 43.028 43.028 43.781 -0.753 RESID 407 (L): H 9.193 9.193 8.722 0.471 RESID 408 (R): N 120.236 120.236 124.011 -3.775 RESID 408 (R): HA 4.692 4.692 4.035 0.657 RESID 408 (R): CA 55.373 55.373 55.765 -0.392 RESID 408 (R): CB 31.488 31.488 31.292 0.196 RESID 408 (R): H 8.543 8.543 8.417 0.126 RESID 409 (Y): N 129.582 129.582 124.221 5.361 RESID 409 (Y): HA 5.357 5.357 5.238 0.119 RESID 409 (Y): CA 57.021 57.021 55.761 1.260 RESID 409 (Y): CB 41.020 41.020 40.441 0.579 RESID 409 (Y): H 9.225 9.225 8.429 0.796 RESID 410 (D): N 121.492 121.492 122.284 -0.792 RESID 410 (D): HA 4.879 4.879 4.714 0.165 RESID 410 (D): CA 52.763 52.763 55.738 -2.975 RESID 410 (D): CB 41.036 41.036 41.608 -0.572 RESID 410 (D): H 9.465 9.465 8.719 0.746 RESID 411 (S): N 112.941 112.941 115.310 -2.369 RESID 411 (S): HA 4.466 4.466 4.440 0.026 RESID 411 (S): CA 61.313 61.313 60.475 0.838 RESID 411 (S): CB 62.961 62.961 64.143 -1.182 RESID 411 (S): H 8.707 8.707 8.266 0.441 RESID 412 (K): N 120.869 120.869 118.203 2.666 RESID 412 (K): HA 4.784 4.784 4.451 0.333 RESID 412 (K): CA 55.545 55.545 56.527 -0.982 RESID 412 (K): CB 32.453 32.453 33.544 -1.091 RESID 412 (K): H 8.522 8.522 7.870 0.652 RESID 413 (G): N 109.362 109.362 106.913 2.449 RESID 413 (G): CA 45.595 45.595 44.510 1.085 RESID 413 (G): H 8.530 8.530 7.881 0.649 RESID 414 (A): N 126.379 126.379 124.454 1.925 RESID 414 (A): HA 5.094 5.094 4.496 0.598 RESID 414 (A): CA 50.147 50.147 49.941 0.206 RESID 414 (A): CB 18.468 18.468 19.328 -0.860 RESID 414 (A): H 8.973 8.973 7.798 1.175 RESID 415 (P): HA 4.612 4.612 4.889 -0.277 RESID 415 (P): CA 63.235 63.235 62.076 1.159 RESID 415 (P): CB 33.214 33.214 31.534 1.681 RESID 416 (T): N 105.947 105.947 116.317 -10.370 RESID 416 (T): HA 4.626 4.626 4.287 0.339 RESID 416 (T): CA 61.766 61.766 62.701 -0.935 RESID 416 (T): CB 72.228 72.228 68.911 3.317 RESID 416 (T): H 8.057 8.057 8.728 -0.671 RESID 417 (G): N 113.129 113.129 109.038 4.091 RESID 417 (G): CA 46.439 46.439 44.954 1.485 RESID 417 (G): H 8.619 8.619 8.393 0.226 RESID 418 (I): N 119.665 119.665 120.153 -0.488 RESID 418 (I): HA 5.250 5.250 4.764 0.486 RESID 418 (I): CA 59.271 59.271 59.810 -0.539 RESID 418 (I): CB 40.316 40.316 41.696 -1.380 RESID 418 (I): H 7.655 7.655 7.393 0.262 RESID 419 (A): N 126.865 126.865 127.521 -0.656 RESID 419 (A): HA 5.195 5.195 5.279 -0.084 RESID 419 (A): CA 50.233 50.233 50.228 0.005 RESID 419 (A): CB 25.826 25.826 23.131 2.695 RESID 419 (A): H 9.351 9.351 8.843 0.508 RESID 420 (V): N 117.478 117.478 119.116 -1.638 RESID 420 (V): HA 4.964 4.964 4.834 0.130 RESID 420 (V): CA 60.912 60.912 61.159 -0.247 RESID 420 (V): CB 34.342 34.342 36.127 -1.785 RESID 420 (V): H 8.341 8.341 8.905 -0.564 RESID 421 (V): N 126.379 126.379 125.722 0.657 RESID 421 (V): HA 4.453 4.453 4.250 0.203 RESID 421 (V): CA 61.204 61.204 60.819 0.385 RESID 421 (V): CB 35.675 35.675 34.814 0.861 RESID 421 (V): H 8.965 8.965 9.033 -0.068 RESID 422 (E): N 127.424 127.424 127.862 -0.438 RESID 422 (E): HA 5.155 5.155 4.801 0.354 RESID 422 (E): CA 54.843 54.843 54.792 0.051 RESID 422 (E): CB 33.800 33.800 31.598 2.202 RESID 422 (E): H 9.421 9.421 8.909 0.512 RESID 423 (Y): N 128.132 128.132 126.766 1.366 RESID 423 (Y): HA 4.901 4.901 4.450 0.451 RESID 423 (Y): CA 61.370 61.370 59.678 1.692 RESID 423 (Y): CB 39.371 39.371 39.347 0.024 RESID 423 (Y): H 8.849 8.849 8.344 0.505 RESID 424 (D): N 119.634 119.634 119.307 0.327 RESID 424 (D): HA 4.773 4.773 4.464 0.309 RESID 424 (D): CA 57.439 57.439 56.241 1.198 RESID 424 (D): CB 42.747 42.747 41.520 1.227 RESID 424 (D): H 8.220 8.220 8.748 -0.528 RESID 425 (N): N 115.552 115.552 113.661 1.891 RESID 425 (N): HA 5.258 5.258 4.727 0.531 RESID 425 (N): CA 51.376 51.376 52.738 -1.362 RESID 425 (N): CB 41.034 41.034 39.925 1.109 RESID 425 (N): H 9.411 9.411 7.569 1.842 RESID 426 (V): N 126.520 126.520 124.821 1.699 RESID 426 (V): HA 3.917 3.917 3.876 0.041 RESID 426 (V): CA 65.190 65.190 65.299 -0.109 RESID 426 (V): CB 31.822 31.822 32.204 -0.382 RESID 426 (V): H 9.154 9.154 8.774 0.380 RESID 427 (D): N 120.717 120.717 117.457 3.260 RESID 427 (D): HA 4.578 4.578 4.482 0.096 RESID 427 (D): CA 57.344 57.344 57.176 0.168 RESID 427 (D): CB 40.033 40.033 40.041 -0.008 RESID 427 (D): H 8.305 8.305 8.562 -0.257 RESID 428 (D): N 117.482 117.482 120.406 -2.924 RESID 428 (D): HA 4.462 4.462 4.255 0.207 RESID 428 (D): CA 56.490 56.490 56.872 -0.382 RESID 428 (D): CB 40.053 40.053 40.382 -0.329 RESID 428 (D): H 7.600 7.600 8.017 -0.417 RESID 429 (A): N 123.645 123.645 122.272 1.373 RESID 429 (A): HA 3.854 3.854 3.727 0.127 RESID 429 (A): CA 55.884 55.884 55.139 0.745 RESID 429 (A): CB 18.426 18.426 18.379 0.047 RESID 429 (A): H 7.153 7.153 7.497 -0.344 RESID 430 (D): N 115.821 115.821 118.086 -2.265 RESID 430 (D): HA 4.478 4.478 4.408 0.070 RESID 430 (D): CA 57.568 57.568 56.757 0.811 RESID 430 (D): CB 40.307 40.307 41.006 -0.699 RESID 430 (D): H 8.029 8.029 7.676 0.353 RESID 431 (V): N 120.911 120.911 119.792 1.119 RESID 431 (V): HA 3.861 3.861 3.720 0.141 RESID 431 (V): CA 65.987 65.987 66.010 -0.022 RESID 431 (V): CB 31.505 31.505 31.955 -0.450 RESID 431 (V): H 7.509 7.509 7.405 0.104 RESID 432 (C): N 121.808 121.808 120.004 1.804 RESID 432 (C): HA 3.953 3.953 3.987 -0.034 RESID 432 (C): CA 63.307 63.307 63.608 -0.301 RESID 432 (C): CB 26.151 26.151 27.407 -1.256 RESID 432 (C): H 8.601 8.601 8.028 0.573 RESID 433 (I): N 117.428 117.428 115.952 1.476 RESID 433 (I): HA 3.576 3.576 3.873 -0.297 RESID 433 (I): CA 65.891 65.891 63.730 2.161 RESID 433 (I): CB 38.339 38.339 37.505 0.834 RESID 433 (I): H 7.724 7.724 7.992 -0.268 RESID 434 (E): N 117.961 117.961 116.467 1.494 RESID 434 (E): HA 4.196 4.196 4.467 -0.271 RESID 434 (E): CA 59.655 59.655 56.413 3.242 RESID 434 (E): CB 30.386 30.386 30.832 -0.446 RESID 434 (E): H 7.663 7.663 7.683 -0.020 RESID 435 (R): N 114.681 114.681 118.407 -3.726 RESID 435 (R): HA 4.510 4.510 4.402 0.108 RESID 435 (R): CA 58.258 58.258 57.416 0.842 RESID 435 (R): CB 31.932 31.932 31.970 -0.038 RESID 435 (R): H 9.001 9.001 8.043 0.958 RESID 436 (L): N 115.828 115.828 119.946 -4.118 RESID 436 (L): HA 4.808 4.808 4.218 0.590 RESID 436 (L): CA 54.863 54.863 56.086 -1.223 RESID 436 (L): CB 43.002 43.002 42.252 0.750 RESID 436 (L): H 9.081 9.081 8.042 1.039 RESID 437 (N): N 117.474 117.474 117.906 -0.432 RESID 437 (N): HA 4.795 4.795 4.719 0.076 RESID 437 (N): CA 56.019 56.019 53.903 2.116 RESID 437 (N): CB 38.676 38.676 37.589 1.087 RESID 437 (N): H 7.877 7.877 7.768 0.109 RESID 438 (N): N 122.633 122.633 114.360 8.273 RESID 438 (N): HA 4.594 4.594 4.682 -0.088 RESID 438 (N): CA 55.766 55.766 53.465 2.301 RESID 438 (N): CB 38.424 38.424 39.863 -1.439 RESID 438 (N): H 9.348 9.348 8.192 1.156 RESID 439 (Y): N 121.536 121.536 122.388 -0.852 RESID 439 (Y): HA 4.598 4.598 4.585 0.013 RESID 439 (Y): CA 58.010 58.010 57.378 0.632 RESID 439 (Y): CB 40.883 40.883 39.801 1.082 RESID 439 (Y): H 8.130 8.130 7.807 0.323 RESID 440 (N): N 126.630 126.630 127.144 -0.514 RESID 440 (N): HA 5.138 5.138 4.745 0.393 RESID 440 (N): CA 53.649 53.649 53.006 0.643 RESID 440 (N): CB 39.446 39.446 38.566 0.881 RESID 440 (N): H 8.066 8.066 8.462 -0.396 RESID 441 (Y): N 129.758 129.758 129.543 0.215 RESID 441 (Y): HA 4.944 4.944 4.493 0.451 RESID 441 (Y): CA 55.910 55.910 57.302 -1.392 RESID 441 (Y): CB 41.290 41.290 40.578 0.712 RESID 441 (Y): H 9.249 9.249 8.718 0.531 RESID 442 (G): N 114.955 114.955 115.188 -0.233 RESID 442 (G): CA 46.869 46.869 45.014 1.855 RESID 442 (G): H 8.736 8.736 8.674 0.062 RESID 443 (G): N 103.860 103.860 106.825 -2.965 RESID 443 (G): CA 45.179 45.179 44.688 0.491 RESID 443 (G): H 7.790 7.790 7.915 -0.125 RESID 444 (C): N 120.702 120.702 118.492 2.210 RESID 444 (C): HA 4.711 4.711 4.677 0.034 RESID 444 (C): CA 58.227 58.227 58.280 -0.053 RESID 444 (C): CB 31.053 31.053 30.608 0.445 RESID 444 (C): H 7.768 7.768 8.212 -0.444 RESID 445 (D): N 122.912 122.912 127.135 -4.223 RESID 445 (D): HA 5.079 5.079 4.839 0.240 RESID 445 (D): CA 53.795 53.795 53.495 0.300 RESID 445 (D): CB 40.366 40.366 40.402 -0.036 RESID 445 (D): H 8.674 8.674 8.417 0.257 RESID 446 (L): N 127.057 127.057 126.376 0.681 RESID 446 (L): HA 4.580 4.580 4.356 0.224 RESID 446 (L): CA 56.412 56.412 55.852 0.560 RESID 446 (L): CB 42.372 42.372 42.343 0.029 RESID 446 (L): H 9.273 9.273 8.291 0.982 RESID 447 (D): N 122.705 122.705 123.846 -1.141 RESID 447 (D): HA 5.476 5.476 4.968 0.508 RESID 447 (D): CA 53.132 53.132 53.126 0.006 RESID 447 (D): CB 42.474 42.474 42.418 0.056 RESID 447 (D): H 8.425 8.425 8.299 0.126 RESID 448 (I): N 126.467 126.467 126.940 -0.473 RESID 448 (I): HA 5.454 5.454 4.907 0.547 RESID 448 (I): CA 59.710 59.710 59.480 0.230 RESID 448 (I): CB 41.026 41.026 40.464 0.562 RESID 448 (I): H 8.872 8.872 8.800 0.072 RESID 449 (S): N 120.237 120.237 119.804 0.433 RESID 449 (S): HA 4.684 4.684 4.705 -0.021 RESID 449 (S): CA 57.284 57.284 55.772 1.512 RESID 449 (S): CB 65.778 65.778 65.730 0.048 RESID 449 (S): H 9.180 9.180 9.077 0.103 RESID 450 (Y): N 117.928 117.928 121.338 -3.410 RESID 450 (Y): HA 5.060 5.060 4.667 0.393 RESID 450 (Y): CA 59.237 59.237 60.196 -0.959 RESID 450 (Y): CB 38.449 38.449 38.632 -0.182 RESID 450 (Y): H 8.369 8.369 8.832 -0.463 RESID 451 (A): N 123.741 123.741 127.522 -3.781 RESID 451 (A): HA 4.974 4.974 4.378 0.596 RESID 451 (A): CA 51.045 51.045 51.528 -0.483 RESID 451 (A): CB 20.806 20.806 19.305 1.500 RESID 451 (A): H 9.552 9.552 8.935 0.617 RESID 452 (K): N 121.891 121.891 126.760 -4.869 RESID 452 (K): HA 4.679 4.679 4.412 0.267 RESID 452 (K): CA 55.081 55.081 54.775 0.306 RESID 452 (K): CB 35.660 35.660 32.420 3.240 RESID 452 (K): H 9.301 9.301 8.446 0.855 RESID 453 (R): N 125.493 125.493 127.023 -1.530 RESID 453 (R): HA 4.841 4.841 4.576 0.265 RESID 453 (R): CA 56.649 56.649 55.711 0.938 RESID 453 (R): CB 30.144 30.144 30.812 -0.668 RESID 453 (R): H 8.783 8.783 8.225 0.558 N HA C CA CB H RESID 357 (V): 1.692 0.502 ----- -0.029 0.989 0.848 RESID 358 (N): -0.596 -0.090 ----- 1.193 -2.094 0.561 RESID 359 (E): 1.903 0.338 ----- -0.666 0.596 -0.097 RESID 360 (E): 0.658 0.191 ----- 0.465 0.573 -0.177 RESID 361 (A): 1.776 0.376 ----- 0.636 0.328 0.671 RESID 362 (R): 1.753 0.203 ----- 1.346 0.272 0.710 RESID 363 (K): -0.288 0.257 ----- -0.667 0.467 0.227 RESID 364 (F): 2.324 0.271 ----- 1.919 0.723 0.177 RESID 365 (T): -7.144 0.013 ----- -0.198 -0.285 -0.235 RESID 366 (E): 2.660 -0.039 ----- 1.124 -0.616 -0.301 RESID 367 (N): -1.449 0.224 ----- -0.374 0.014 0.394 RESID 368 (V): -2.102 0.265 ----- 1.188 -1.719 -0.288 RESID 369 (V): 1.317 0.464 ----- 0.220 0.472 1.170 RESID 370 (G): -3.765 ----- ----- -0.619 ----- -0.592 RESID 371 (G): -5.951 ----- ----- 2.229 ----- 0.596 RESID 372 (G): -1.738 ----- ----- 0.381 ----- 1.240 RESID 373 (E): -1.050 0.385 ----- -0.933 0.466 -0.116 RESID 374 (R): 0.530 -1.474 ----- 1.203 1.010 -0.132 RESID 375 (N): 0.436 -0.181 ----- 1.356 -2.207 -0.309 RESID 376 (R): -2.120 0.288 ----- 0.266 -0.072 -0.294 RESID 377 (L): 0.529 0.502 ----- -0.555 1.274 0.437 RESID 378 (I): -1.783 0.242 ----- -1.292 0.003 0.840 RESID 379 (Y): -1.865 -0.175 ----- 0.862 1.031 0.178 RESID 380 (C): -0.744 0.030 ----- 0.430 -1.294 -0.163 RESID 381 (S): 1.052 0.190 ----- -0.686 -0.224 0.415 RESID 382 (N): -0.440 0.233 ----- -0.288 1.735 -0.109 RESID 383 (L): -6.126 0.077 ----- -0.653 0.107 1.362 RESID 384 (P): ----- 0.191 ----- 0.546 -0.750 ----- RESID 385 (F): 5.970 0.372 ----- 0.060 -1.420 0.751 RESID 386 (S): -0.938 0.133 ----- 0.375 -0.021 0.375 RESID 387 (T): 0.612 -0.116 ----- 1.445 -0.344 0.223 RESID 388 (A): 5.738 0.389 ----- -0.587 -0.113 1.239 RESID 389 (K): 0.991 0.034 ----- 1.549 0.120 0.233 RESID 390 (S): -1.115 0.162 ----- 0.884 -1.028 0.338 RESID 391 (D): -2.937 0.112 ----- 0.373 0.265 -0.417 RESID 392 (L): -3.921 0.108 ----- -0.707 0.105 -0.380 RESID 393 (Y): -0.620 -0.037 ----- 1.276 -0.241 -0.543 RESID 394 (D): -1.792 0.171 ----- 0.554 -0.325 0.379 RESID 395 (L): -2.888 0.507 ----- -0.400 0.790 -0.028 RESID 396 (F): -0.043 -0.306 ----- 3.269 -1.226 0.693 RESID 397 (E): 1.027 1.347 ----- -0.705 0.105 1.005 RESID 398 (T): -2.747 0.260 ----- -0.001 1.166 0.009 RESID 399 (I): 0.230 0.358 ----- -1.839 -0.513 -0.318 RESID 400 (G): 0.103 ----- ----- -0.245 ----- -0.223 RESID 401 (K): -2.297 -0.569 ----- 2.591 -3.878 0.488 RESID 402 (V): 11.059 -0.113 ----- 0.211 -0.652 0.447 RESID 403 (N): 3.737 0.078 ----- 0.757 -1.177 0.177 RESID 404 (N): -4.532 0.071 ----- -0.201 3.152 0.155 RESID 405 (A): -1.904 -0.088 ----- 1.280 -0.550 0.398 RESID 406 (E): -4.092 0.374 ----- -1.876 2.181 -0.645 RESID 407 (L): -2.517 0.099 ----- 1.015 -0.753 0.471 RESID 408 (R): -3.775 0.657 ----- -0.392 0.196 0.126 RESID 409 (Y): 5.361 0.119 ----- 1.260 0.579 0.796 RESID 410 (D): -0.792 0.165 ----- -2.975 -0.572 0.746 RESID 411 (S): -2.369 0.026 ----- 0.838 -1.182 0.441 RESID 412 (K): 2.666 0.333 ----- -0.982 -1.091 0.652 RESID 413 (G): 2.449 ----- ----- 1.085 ----- 0.649 RESID 414 (A): 1.925 0.598 ----- 0.206 -0.860 1.175 RESID 415 (P): ----- -0.277 ----- 1.159 1.681 ----- RESID 416 (T): -10.370 0.339 ----- -0.935 3.317 -0.671 RESID 417 (G): 4.091 ----- ----- 1.485 ----- 0.226 RESID 418 (I): -0.488 0.486 ----- -0.539 -1.380 0.262 RESID 419 (A): -0.656 -0.084 ----- 0.005 2.695 0.508 RESID 420 (V): -1.638 0.130 ----- -0.247 -1.785 -0.564 RESID 421 (V): 0.657 0.203 ----- 0.385 0.861 -0.068 RESID 422 (E): -0.438 0.354 ----- 0.051 2.202 0.512 RESID 423 (Y): 1.366 0.451 ----- 1.692 0.024 0.505 RESID 424 (D): 0.327 0.309 ----- 1.198 1.227 -0.528 RESID 425 (N): 1.891 0.531 ----- -1.362 1.109 1.842 RESID 426 (V): 1.699 0.041 ----- -0.109 -0.382 0.380 RESID 427 (D): 3.260 0.096 ----- 0.168 -0.008 -0.257 RESID 428 (D): -2.924 0.207 ----- -0.382 -0.329 -0.417 RESID 429 (A): 1.373 0.127 ----- 0.745 0.047 -0.344 RESID 430 (D): -2.265 0.070 ----- 0.811 -0.699 0.353 RESID 431 (V): 1.119 0.141 ----- -0.022 -0.450 0.104 RESID 432 (C): 1.804 -0.034 ----- -0.301 -1.256 0.573 RESID 433 (I): 1.476 -0.297 ----- 2.161 0.834 -0.268 RESID 434 (E): 1.494 -0.271 ----- 3.242 -0.446 -0.020 RESID 435 (R): -3.726 0.108 ----- 0.842 -0.038 0.958 RESID 436 (L): -4.118 0.590 ----- -1.223 0.750 1.039 RESID 437 (N): -0.432 0.076 ----- 2.116 1.087 0.109 RESID 438 (N): 8.273 -0.088 ----- 2.301 -1.439 1.156 RESID 439 (Y): -0.852 0.013 ----- 0.632 1.082 0.323 RESID 440 (N): -0.514 0.393 ----- 0.643 0.881 -0.396 RESID 441 (Y): 0.215 0.451 ----- -1.392 0.712 0.531 RESID 442 (G): -0.233 ----- ----- 1.855 ----- 0.062 RESID 443 (G): -2.965 ----- ----- 0.491 ----- -0.125 RESID 444 (C): 2.210 0.034 ----- -0.053 0.445 -0.444 RESID 445 (D): -4.223 0.240 ----- 0.300 -0.036 0.257 RESID 446 (L): 0.681 0.224 ----- 0.560 0.029 0.982 RESID 447 (D): -1.141 0.508 ----- 0.006 0.056 0.126 RESID 448 (I): -0.473 0.547 ----- 0.230 0.562 0.072 RESID 449 (S): 0.433 -0.021 ----- 1.512 0.048 0.103 RESID 450 (Y): -3.410 0.393 ----- -0.959 -0.182 -0.463 RESID 451 (A): -3.781 0.596 ----- -0.483 1.500 0.617 RESID 452 (K): -4.869 0.267 ----- 0.306 3.240 0.855 RESID 453 (R): -1.530 0.265 ----- 0.938 -0.668 0.558 DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 95 Average Difference: 0.385 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 106 Average Difference: -0.200 +/- 0.330 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: 1.136 ppm Count: 98 Average Difference: -0.349 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 90 Average Difference: -0.103 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 95 Average Difference: -0.262 +/- 0.523 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.750 0.020 RESID 356 (S): CA 58.321 58.321 57.979 0.342 RESID 356 (S): CB 64.174 64.174 64.981 -0.807 RESID 357 (V): N 121.456 121.456 122.931 -1.475 RESID 357 (V): HA 4.324 4.324 3.854 0.470 RESID 357 (V): CA 62.889 62.889 64.425 -1.536 RESID 357 (V): CB 32.930 32.930 32.027 0.903 RESID 357 (V): H 8.587 8.587 8.477 0.110 RESID 358 (N): N 121.843 121.843 114.347 7.496 RESID 358 (N): HA 4.936 4.936 4.671 0.265 RESID 358 (N): CA 53.511 53.511 53.452 0.059 RESID 358 (N): CB 38.739 38.739 39.312 -0.573 RESID 358 (N): H 8.707 8.707 7.982 0.725 RESID 359 (E): N 122.284 122.284 118.999 3.285 RESID 359 (E): HA 4.379 4.379 3.864 0.515 RESID 359 (E): CA 58.808 58.808 58.805 0.003 RESID 359 (E): CB 30.002 30.002 28.319 1.683 RESID 359 (E): H 8.757 8.757 8.794 -0.037 RESID 360 (E): N 119.821 119.821 120.074 -0.253 RESID 360 (E): HA 4.317 4.317 4.079 0.238 RESID 360 (E): CA 59.132 59.132 59.177 -0.045 RESID 360 (E): CB 29.336 29.336 29.566 -0.230 RESID 360 (E): H 8.696 8.696 7.973 0.723 RESID 361 (A): N 123.471 123.471 119.470 4.001 RESID 361 (A): HA 4.410 4.410 4.131 0.279 RESID 361 (A): CA 54.949 54.949 54.491 0.458 RESID 361 (A): CB 18.709 18.709 18.293 0.416 RESID 361 (A): H 8.283 8.283 8.451 -0.168 RESID 362 (R): N 119.019 119.019 118.052 0.967 RESID 362 (R): HA 4.376 4.376 4.208 0.168 RESID 362 (R): CA 58.806 58.806 57.743 1.063 RESID 362 (R): CB 30.231 30.231 29.980 0.252 RESID 362 (R): H 8.237 8.237 7.872 0.365 RESID 363 (K): N 118.549 118.549 119.302 -0.753 RESID 363 (K): HA 4.317 4.317 4.037 0.280 RESID 363 (K): CA 58.595 58.595 59.115 -0.520 RESID 363 (K): CB 32.524 32.524 31.900 0.624 RESID 363 (K): H 8.429 8.429 8.156 0.273 RESID 364 (F): N 119.023 119.023 115.388 3.635 RESID 364 (F): HA 4.598 4.598 4.334 0.264 RESID 364 (F): CA 61.240 61.240 59.220 2.020 RESID 364 (F): CB 40.211 40.211 39.456 0.755 RESID 364 (F): H 8.247 8.247 7.882 0.365 RESID 365 (T): N 102.103 102.103 109.373 -7.270 RESID 365 (T): HA 4.370 4.370 4.316 0.054 RESID 365 (T): CA 61.774 61.774 61.601 0.173 RESID 365 (T): CB 70.321 70.321 70.119 0.202 RESID 365 (T): H 7.761 7.761 7.839 -0.078 RESID 366 (E): N 124.823 124.823 122.412 2.411 RESID 366 (E): HA 4.474 4.474 4.435 0.039 RESID 366 (E): CA 57.183 57.183 56.218 0.965 RESID 366 (E): CB 30.673 30.673 30.846 -0.173 RESID 366 (E): H 7.940 7.940 8.103 -0.163 RESID 367 (N): N 118.676 118.676 120.868 -2.192 RESID 367 (N): HA 4.611 4.611 4.323 0.288 RESID 367 (N): CA 54.081 54.081 55.047 -0.966 RESID 367 (N): CB 37.313 37.313 38.179 -0.866 RESID 367 (N): H 9.339 9.339 8.912 0.427 RESID 368 (V): N 115.643 115.643 119.495 -3.852 RESID 368 (V): HA 5.119 5.119 3.887 1.232 RESID 368 (V): CA 60.907 60.907 64.389 -3.482 RESID 368 (V): CB 33.792 33.792 31.223 2.569 RESID 368 (V): H 7.280 7.280 7.724 -0.444 RESID 369 (V): N 121.508 121.508 121.640 -0.132 RESID 369 (V): HA 4.349 4.349 3.902 0.447 RESID 369 (V): CA 59.471 59.471 59.398 0.073 RESID 369 (V): CB 35.682 35.682 34.870 0.812 RESID 369 (V): H 8.851 8.851 8.370 0.481 RESID 370 (G): N 105.193 105.193 109.123 -3.930 RESID 370 (G): CA 43.535 43.535 44.144 -0.609 RESID 370 (G): H 7.294 7.294 7.655 -0.361 RESID 371 (G): N 104.801 104.801 109.830 -5.029 RESID 371 (G): CA 47.011 47.011 44.829 2.182 RESID 371 (G): H 8.546 8.546 7.950 0.596 RESID 372 (G): N 106.869 106.869 109.051 -2.182 RESID 372 (G): CA 44.434 44.434 44.174 0.260 RESID 372 (G): H 9.196 9.196 8.064 1.132 RESID 373 (E): N 117.923 117.923 118.904 -0.981 RESID 373 (E): HA 4.499 4.499 4.008 0.491 RESID 373 (E): CA 55.544 55.544 57.292 -1.748 RESID 373 (E): CB 31.018 31.018 30.302 0.716 RESID 373 (E): H 8.384 8.384 8.438 -0.054 RESID 374 (R): N 120.877 120.877 121.239 -0.362 RESID 374 (R): HA 1.388 1.388 2.992 -1.604 RESID 374 (R): CA 57.419 57.419 56.232 1.187 RESID 374 (R): CB 30.109 30.109 29.049 1.060 RESID 374 (R): H 8.280 8.280 8.430 -0.150 RESID 375 (N): N 122.499 122.499 120.732 1.767 RESID 375 (N): HA 4.773 4.773 4.909 -0.136 RESID 375 (N): CA 53.010 53.010 51.330 1.680 RESID 375 (N): CB 39.421 39.421 41.737 -2.316 RESID 375 (N): H 7.401 7.401 7.669 -0.268 RESID 376 (R): N 115.074 115.074 118.658 -3.584 RESID 376 (R): HA 4.468 4.468 4.211 0.257 RESID 376 (R): CA 58.536 58.536 57.965 0.571 RESID 376 (R): CB 29.990 29.990 30.125 -0.135 RESID 376 (R): H 8.345 8.345 8.626 -0.281 RESID 377 (L): N 121.453 121.453 120.946 0.507 RESID 377 (L): HA 5.292 5.292 4.758 0.534 RESID 377 (L): CA 54.172 54.172 55.298 -1.126 RESID 377 (L): CB 44.954 44.954 43.358 1.596 RESID 377 (L): H 7.998 7.998 7.557 0.441 RESID 378 (I): N 125.635 125.635 127.292 -1.657 RESID 378 (I): HA 5.020 5.020 4.773 0.247 RESID 378 (I): CA 57.333 57.333 58.585 -1.252 RESID 378 (I): CB 39.954 39.954 40.070 -0.116 RESID 378 (I): H 9.929 9.929 9.201 0.728 RESID 379 (Y): N 127.743 127.743 129.518 -1.775 RESID 379 (Y): HA 4.888 4.888 4.958 -0.070 RESID 379 (Y): CA 57.413 57.413 56.766 0.647 RESID 379 (Y): CB 41.857 41.857 40.743 1.114 RESID 379 (Y): H 9.537 9.537 9.268 0.269 RESID 380 (C): N 127.976 127.976 128.451 -0.475 RESID 380 (C): HA 5.714 5.714 5.578 0.136 RESID 380 (C): CA 55.928 55.928 55.687 0.242 RESID 380 (C): CB 29.477 29.477 30.357 -0.880 RESID 380 (C): H 8.654 8.654 8.739 -0.085 RESID 381 (S): N 121.855 121.855 120.857 0.998 RESID 381 (S): HA 5.571 5.571 5.327 0.244 RESID 381 (S): CA 56.598 56.598 56.785 -0.187 RESID 381 (S): CB 66.425 66.425 66.250 0.175 RESID 381 (S): H 9.601 9.601 9.135 0.466 RESID 382 (N): N 115.900 115.900 116.886 -0.986 RESID 382 (N): HA 4.615 4.615 4.477 0.138 RESID 382 (N): CA 54.087 54.087 54.127 -0.040 RESID 382 (N): CB 38.633 38.633 37.715 0.918 RESID 382 (N): H 8.339 8.339 8.626 -0.287 RESID 383 (L): N 115.831 115.831 120.030 -4.199 RESID 383 (L): HA 4.459 4.459 4.465 -0.006 RESID 383 (L): CA 54.323 54.323 54.658 -0.335 RESID 383 (L): CB 41.547 41.547 41.734 -0.187 RESID 383 (L): H 9.077 9.077 7.660 1.417 RESID 384 (P): HA 4.724 4.724 4.564 0.160 RESID 384 (P): CA 63.157 63.157 62.559 0.598 RESID 384 (P): CB 31.730 31.730 32.533 -0.803 RESID 385 (F): N 126.487 126.487 121.478 5.009 RESID 385 (F): HA 4.720 4.720 4.331 0.389 RESID 385 (F): CA 59.433 59.433 59.448 -0.015 RESID 385 (F): CB 37.446 37.446 39.078 -1.632 RESID 385 (F): H 9.537 9.537 8.753 0.784 RESID 386 (S): N 111.529 111.529 112.568 -1.039 RESID 386 (S): HA 4.583 4.583 4.483 0.100 RESID 386 (S): CA 58.530 58.530 57.978 0.552 RESID 386 (S): CB 63.170 63.170 63.238 -0.068 RESID 386 (S): H 8.155 8.155 7.890 0.265 RESID 387 (T): N 120.174 120.174 119.473 0.701 RESID 387 (T): HA 4.219 4.219 4.301 -0.082 RESID 387 (T): CA 65.865 65.865 64.593 1.272 RESID 387 (T): CB 69.511 69.511 69.664 -0.153 RESID 387 (T): H 7.749 7.749 7.454 0.295 RESID 388 (A): N 131.537 131.537 126.013 5.524 RESID 388 (A): HA 5.097 5.097 4.712 0.385 RESID 388 (A): CA 50.214 50.214 50.826 -0.612 RESID 388 (A): CB 21.623 21.623 21.773 -0.150 RESID 388 (A): H 9.811 9.811 8.524 1.287 RESID 389 (K): N 123.180 123.180 122.109 1.071 RESID 389 (K): HA 4.046 4.046 3.998 0.048 RESID 389 (K): CA 61.414 61.414 59.723 1.691 RESID 389 (K): CB 32.481 32.481 32.602 -0.121 RESID 389 (K): H 9.292 9.292 9.006 0.286 RESID 390 (S): N 111.090 111.090 112.792 -1.702 RESID 390 (S): HA 4.451 4.451 4.282 0.169 RESID 390 (S): CA 61.697 61.697 61.064 0.633 RESID 390 (S): CB 61.736 61.736 62.665 -0.929 RESID 390 (S): H 8.803 8.803 8.462 0.341 RESID 391 (D): N 120.920 120.920 122.669 -1.749 RESID 391 (D): HA 4.720 4.720 4.565 0.155 RESID 391 (D): CA 57.324 57.324 57.117 0.207 RESID 391 (D): CB 41.457 41.457 41.159 0.298 RESID 391 (D): H 7.309 7.309 7.815 -0.506 RESID 392 (L): N 118.028 118.028 121.981 -3.953 RESID 392 (L): HA 4.229 4.229 4.110 0.119 RESID 392 (L): CA 57.555 57.555 58.259 -0.704 RESID 392 (L): CB 42.327 42.327 42.217 0.110 RESID 392 (L): H 8.117 8.117 8.358 -0.241 RESID 393 (Y): N 118.029 118.029 118.537 -0.508 RESID 393 (Y): HA 3.983 3.983 4.011 -0.028 RESID 393 (Y): CA 64.047 64.047 62.712 1.335 RESID 393 (Y): CB 38.014 38.014 38.234 -0.220 RESID 393 (Y): H 7.979 7.979 8.436 -0.457 RESID 394 (D): N 117.161 117.161 118.957 -1.796 RESID 394 (D): HA 4.564 4.564 4.393 0.171 RESID 394 (D): CA 57.607 57.607 57.061 0.546 RESID 394 (D): CB 40.619 40.619 40.924 -0.305 RESID 394 (D): H 8.104 8.104 7.739 0.365 RESID 395 (L): N 117.683 117.683 120.331 -2.648 RESID 395 (L): HA 4.363 4.363 3.962 0.401 RESID 395 (L): CA 57.470 57.470 57.564 -0.094 RESID 395 (L): CB 42.586 42.586 41.933 0.653 RESID 395 (L): H 7.967 7.967 7.789 0.178 RESID 396 (F): N 116.010 116.010 114.548 1.462 RESID 396 (F): HA 4.223 4.223 4.668 -0.445 RESID 396 (F): CA 63.243 63.243 59.540 3.703 RESID 396 (F): CB 37.506 37.506 39.474 -1.968 RESID 396 (F): H 8.825 8.825 7.867 0.958 RESID 397 (E): N 120.436 120.436 119.944 0.492 RESID 397 (E): HA 5.502 5.502 4.150 1.352 RESID 397 (E): CA 58.463 58.463 59.231 -0.768 RESID 397 (E): CB 28.981 28.981 29.038 -0.057 RESID 397 (E): H 9.212 9.212 8.067 1.145 RESID 398 (T): N 109.592 109.592 112.933 -3.341 RESID 398 (T): HA 4.338 4.338 4.140 0.198 RESID 398 (T): CA 64.804 64.804 64.912 -0.108 RESID 398 (T): CB 69.590 69.590 68.852 0.738 RESID 398 (T): H 7.480 7.480 7.647 -0.167 RESID 399 (I): N 119.695 119.695 118.535 1.160 RESID 399 (I): HA 4.134 4.134 3.774 0.360 RESID 399 (I): CA 60.923 60.923 63.201 -2.278 RESID 399 (I): CB 37.587 37.587 38.217 -0.630 RESID 399 (I): H 7.296 7.296 7.583 -0.287 RESID 400 (G): N 104.024 104.024 104.556 -0.532 RESID 400 (G): CA 44.798 44.798 45.270 -0.472 RESID 400 (G): H 7.314 7.314 7.484 -0.170 RESID 401 (K): N 117.442 117.442 121.844 -4.402 RESID 401 (K): HA 4.494 4.494 4.707 -0.213 RESID 401 (K): CA 58.091 58.091 56.963 1.128 RESID 401 (K): CB 33.144 33.144 35.029 -1.885 RESID 401 (K): H 8.481 8.481 8.097 0.384 RESID 402 (V): N 129.759 129.759 124.778 4.981 RESID 402 (V): HA 4.204 4.204 4.654 -0.450 RESID 402 (V): CA 61.597 61.597 60.560 1.036 RESID 402 (V): CB 34.120 34.120 34.307 -0.187 RESID 402 (V): H 9.525 9.525 9.515 0.010 RESID 403 (N): N 125.421 125.421 123.633 1.788 RESID 403 (N): HA 4.950 4.950 4.910 0.040 RESID 403 (N): CA 54.198 54.198 53.968 0.230 RESID 403 (N): CB 39.398 39.398 40.656 -1.258 RESID 403 (N): H 9.127 9.127 8.567 0.560 RESID 404 (N): N 114.950 114.950 119.446 -4.496 RESID 404 (N): HA 4.935 4.935 4.820 0.115 RESID 404 (N): CA 52.914 52.914 53.049 -0.135 RESID 404 (N): CB 42.671 42.671 39.306 3.365 RESID 404 (N): H 7.571 7.571 7.437 0.134 RESID 405 (A): N 125.156 125.156 126.863 -1.707 RESID 405 (A): HA 5.218 5.218 5.293 -0.075 RESID 405 (A): CA 51.957 51.957 50.678 1.279 RESID 405 (A): CB 21.305 21.305 21.763 -0.458 RESID 405 (A): H 8.214 8.214 7.707 0.507 RESID 406 (E): N 117.348 117.348 121.631 -4.283 RESID 406 (E): HA 4.941 4.941 4.569 0.372 RESID 406 (E): CA 54.067 54.067 56.134 -2.067 RESID 406 (E): CB 35.532 35.532 33.346 2.186 RESID 406 (E): H 8.524 8.524 9.126 -0.602 RESID 407 (L): N 121.658 121.658 124.632 -2.974 RESID 407 (L): HA 4.787 4.787 4.793 -0.006 RESID 407 (L): CA 54.610 54.610 53.797 0.813 RESID 407 (L): CB 43.028 43.028 44.613 -1.585 RESID 407 (L): H 9.193 9.193 8.935 0.258 RESID 408 (R): N 120.236 120.236 122.471 -2.235 RESID 408 (R): HA 4.692 4.692 4.078 0.614 RESID 408 (R): CA 55.373 55.373 55.890 -0.517 RESID 408 (R): CB 31.488 31.488 31.724 -0.236 RESID 408 (R): H 8.543 8.543 8.393 0.150 RESID 409 (Y): N 129.582 129.582 122.161 7.421 RESID 409 (Y): HA 5.357 5.357 5.333 0.024 RESID 409 (Y): CA 57.021 57.021 55.754 1.268 RESID 409 (Y): CB 41.020 41.020 40.873 0.147 RESID 409 (Y): H 9.225 9.225 8.264 0.961 RESID 410 (D): N 121.492 121.492 121.443 0.049 RESID 410 (D): HA 4.879 4.879 4.787 0.092 RESID 410 (D): CA 52.763 52.763 54.833 -2.070 RESID 410 (D): CB 41.036 41.036 41.635 -0.599 RESID 410 (D): H 9.465 9.465 8.572 0.893 RESID 411 (S): N 112.941 112.941 115.343 -2.402 RESID 411 (S): HA 4.466 4.466 4.400 0.066 RESID 411 (S): CA 61.313 61.313 59.881 1.432 RESID 411 (S): CB 62.961 62.961 63.738 -0.777 RESID 411 (S): H 8.707 8.707 8.248 0.459 RESID 412 (K): N 120.869 120.869 118.750 2.119 RESID 412 (K): HA 4.784 4.784 4.478 0.306 RESID 412 (K): CA 55.545 55.545 56.582 -1.037 RESID 412 (K): CB 32.453 32.453 33.339 -0.886 RESID 412 (K): H 8.522 8.522 7.742 0.780 RESID 413 (G): N 109.362 109.362 106.068 3.294 RESID 413 (G): CA 45.595 45.595 44.506 1.089 RESID 413 (G): H 8.530 8.530 7.892 0.638 RESID 414 (A): N 126.379 126.379 124.711 1.668 RESID 414 (A): HA 5.094 5.094 4.454 0.640 RESID 414 (A): CA 50.147 50.147 50.037 0.110 RESID 414 (A): CB 18.468 18.468 19.183 -0.715 RESID 414 (A): H 8.973 8.973 7.852 1.121 RESID 415 (P): HA 4.612 4.612 4.916 -0.304 RESID 415 (P): CA 63.235 63.235 62.198 1.037 RESID 415 (P): CB 33.214 33.214 31.667 1.547 RESID 416 (T): N 105.947 105.947 115.383 -9.436 RESID 416 (T): HA 4.626 4.626 4.257 0.369 RESID 416 (T): CA 61.766 61.766 62.351 -0.585 RESID 416 (T): CB 72.228 72.228 69.331 2.897 RESID 416 (T): H 8.057 8.057 8.573 -0.516 RESID 417 (G): N 113.129 113.129 108.991 4.138 RESID 417 (G): CA 46.439 46.439 44.942 1.497 RESID 417 (G): H 8.619 8.619 8.475 0.144 RESID 418 (I): N 119.665 119.665 120.622 -0.957 RESID 418 (I): HA 5.250 5.250 4.784 0.466 RESID 418 (I): CA 59.271 59.271 59.797 -0.526 RESID 418 (I): CB 40.316 40.316 41.391 -1.075 RESID 418 (I): H 7.655 7.655 7.157 0.498 RESID 419 (A): N 126.865 126.865 128.182 -1.317 RESID 419 (A): HA 5.195 5.195 5.270 -0.075 RESID 419 (A): CA 50.233 50.233 50.444 -0.211 RESID 419 (A): CB 25.826 25.826 23.149 2.677 RESID 419 (A): H 9.351 9.351 8.803 0.548 RESID 420 (V): N 117.478 117.478 119.282 -1.804 RESID 420 (V): HA 4.964 4.964 4.828 0.136 RESID 420 (V): CA 60.912 60.912 61.257 -0.345 RESID 420 (V): CB 34.342 34.342 35.922 -1.580 RESID 420 (V): H 8.341 8.341 9.002 -0.661 RESID 421 (V): N 126.379 126.379 125.983 0.396 RESID 421 (V): HA 4.453 4.453 4.319 0.134 RESID 421 (V): CA 61.204 61.204 60.757 0.447 RESID 421 (V): CB 35.675 35.675 35.367 0.308 RESID 421 (V): H 8.965 8.965 9.028 -0.063 RESID 422 (E): N 127.424 127.424 127.819 -0.395 RESID 422 (E): HA 5.155 5.155 4.680 0.475 RESID 422 (E): CA 54.843 54.843 54.416 0.427 RESID 422 (E): CB 33.800 33.800 31.026 2.774 RESID 422 (E): H 9.421 9.421 8.876 0.545 RESID 423 (Y): N 128.132 128.132 126.532 1.600 RESID 423 (Y): HA 4.901 4.901 4.826 0.075 RESID 423 (Y): CA 61.370 61.370 58.739 2.631 RESID 423 (Y): CB 39.371 39.371 39.615 -0.244 RESID 423 (Y): H 8.849 8.849 8.082 0.767 RESID 424 (D): N 119.634 119.634 119.186 0.448 RESID 424 (D): HA 4.773 4.773 4.360 0.413 RESID 424 (D): CA 57.439 57.439 56.828 0.611 RESID 424 (D): CB 42.747 42.747 41.717 1.030 RESID 424 (D): H 8.220 8.220 9.002 -0.782 RESID 425 (N): N 115.552 115.552 111.931 3.621 RESID 425 (N): HA 5.258 5.258 4.791 0.467 RESID 425 (N): CA 51.376 51.376 52.889 -1.513 RESID 425 (N): CB 41.034 41.034 40.259 0.775 RESID 425 (N): H 9.411 9.411 7.623 1.788 RESID 426 (V): N 126.520 126.520 125.302 1.218 RESID 426 (V): HA 3.917 3.917 3.856 0.061 RESID 426 (V): CA 65.190 65.190 65.368 -0.178 RESID 426 (V): CB 31.822 31.822 32.203 -0.381 RESID 426 (V): H 9.154 9.154 8.730 0.424 RESID 427 (D): N 120.717 120.717 117.393 3.324 RESID 427 (D): HA 4.578 4.578 4.437 0.141 RESID 427 (D): CA 57.344 57.344 57.136 0.208 RESID 427 (D): CB 40.033 40.033 40.634 -0.601 RESID 427 (D): H 8.305 8.305 8.608 -0.303 RESID 428 (D): N 117.482 117.482 120.103 -2.621 RESID 428 (D): HA 4.462 4.462 4.247 0.215 RESID 428 (D): CA 56.490 56.490 56.906 -0.416 RESID 428 (D): CB 40.053 40.053 40.648 -0.595 RESID 428 (D): H 7.600 7.600 7.930 -0.330 RESID 429 (A): N 123.645 123.645 122.435 1.210 RESID 429 (A): HA 3.854 3.854 3.633 0.221 RESID 429 (A): CA 55.884 55.884 55.195 0.689 RESID 429 (A): CB 18.426 18.426 18.338 0.088 RESID 429 (A): H 7.153 7.153 7.433 -0.280 RESID 430 (D): N 115.821 115.821 118.249 -2.428 RESID 430 (D): HA 4.478 4.478 4.380 0.098 RESID 430 (D): CA 57.568 57.568 57.018 0.550 RESID 430 (D): CB 40.307 40.307 40.903 -0.596 RESID 430 (D): H 8.029 8.029 7.731 0.298 RESID 431 (V): N 120.911 120.911 119.213 1.698 RESID 431 (V): HA 3.861 3.861 3.772 0.089 RESID 431 (V): CA 65.987 65.987 65.373 0.614 RESID 431 (V): CB 31.505 31.505 32.166 -0.661 RESID 431 (V): H 7.509 7.509 7.099 0.410 RESID 432 (C): N 121.808 121.808 120.482 1.326 RESID 432 (C): HA 3.953 3.953 3.972 -0.019 RESID 432 (C): CA 63.307 63.307 63.581 -0.274 RESID 432 (C): CB 26.151 26.151 27.285 -1.134 RESID 432 (C): H 8.601 8.601 8.091 0.510 RESID 433 (I): N 117.428 117.428 115.966 1.462 RESID 433 (I): HA 3.576 3.576 3.854 -0.278 RESID 433 (I): CA 65.891 65.891 63.839 2.052 RESID 433 (I): CB 38.339 38.339 37.444 0.895 RESID 433 (I): H 7.724 7.724 8.036 -0.312 RESID 434 (E): N 117.961 117.961 116.599 1.362 RESID 434 (E): HA 4.196 4.196 4.439 -0.243 RESID 434 (E): CA 59.655 59.655 56.722 2.933 RESID 434 (E): CB 30.386 30.386 30.922 -0.535 RESID 434 (E): H 7.663 7.663 7.798 -0.135 RESID 435 (R): N 114.681 114.681 117.946 -3.265 RESID 435 (R): HA 4.510 4.510 4.415 0.095 RESID 435 (R): CA 58.258 58.258 57.341 0.917 RESID 435 (R): CB 31.932 31.932 32.204 -0.272 RESID 435 (R): H 9.001 9.001 7.696 1.305 RESID 436 (L): N 115.828 115.828 118.731 -2.903 RESID 436 (L): HA 4.808 4.808 4.378 0.430 RESID 436 (L): CA 54.863 54.863 55.675 -0.812 RESID 436 (L): CB 43.002 43.002 42.711 0.291 RESID 436 (L): H 9.081 9.081 8.331 0.750 RESID 437 (N): N 117.474 117.474 117.051 0.423 RESID 437 (N): HA 4.795 4.795 4.555 0.240 RESID 437 (N): CA 56.019 56.019 55.343 0.677 RESID 437 (N): CB 38.676 38.676 38.501 0.175 RESID 437 (N): H 7.877 7.877 7.758 0.119 RESID 438 (N): N 122.633 122.633 113.517 9.116 RESID 438 (N): HA 4.594 4.594 4.740 -0.146 RESID 438 (N): CA 55.766 55.766 52.834 2.932 RESID 438 (N): CB 38.424 38.424 39.053 -0.629 RESID 438 (N): H 9.348 9.348 7.846 1.502 RESID 439 (Y): N 121.536 121.536 123.598 -2.062 RESID 439 (Y): HA 4.598 4.598 4.547 0.051 RESID 439 (Y): CA 58.010 58.010 58.093 -0.083 RESID 439 (Y): CB 40.883 40.883 39.681 1.202 RESID 439 (Y): H 8.130 8.130 7.637 0.493 RESID 440 (N): N 126.630 126.630 127.274 -0.644 RESID 440 (N): HA 5.138 5.138 4.586 0.552 RESID 440 (N): CA 53.649 53.649 53.457 0.192 RESID 440 (N): CB 39.446 39.446 38.292 1.154 RESID 440 (N): H 8.066 8.066 8.542 -0.476 RESID 441 (Y): N 129.758 129.758 127.094 2.664 RESID 441 (Y): HA 4.944 4.944 4.443 0.501 RESID 441 (Y): CA 55.910 55.910 56.688 -0.778 RESID 441 (Y): CB 41.290 41.290 40.725 0.565 RESID 441 (Y): H 9.249 9.249 8.444 0.805 RESID 442 (G): N 114.955 114.955 117.017 -2.062 RESID 442 (G): CA 46.869 46.869 45.339 1.530 RESID 442 (G): H 8.736 8.736 8.800 -0.064 RESID 443 (G): N 103.860 103.860 106.215 -2.355 RESID 443 (G): CA 45.179 45.179 44.851 0.328 RESID 443 (G): H 7.790 7.790 8.266 -0.476 RESID 444 (C): N 120.702 120.702 119.470 1.232 RESID 444 (C): HA 4.711 4.711 4.607 0.104 RESID 444 (C): CA 58.227 58.227 58.310 -0.083 RESID 444 (C): CB 31.053 31.053 30.757 0.296 RESID 444 (C): H 7.768 7.768 7.564 0.204 RESID 445 (D): N 122.912 122.912 129.263 -6.351 RESID 445 (D): HA 5.079 5.079 4.737 0.342 RESID 445 (D): CA 53.795 53.795 54.155 -0.360 RESID 445 (D): CB 40.366 40.366 40.526 -0.160 RESID 445 (D): H 8.674 8.674 8.591 0.083 RESID 446 (L): N 127.057 127.057 127.607 -0.550 RESID 446 (L): HA 4.580 4.580 4.203 0.377 RESID 446 (L): CA 56.412 56.412 55.747 0.665 RESID 446 (L): CB 42.372 42.372 42.734 -0.362 RESID 446 (L): H 9.273 9.273 8.055 1.218 RESID 447 (D): N 122.705 122.705 121.672 1.033 RESID 447 (D): HA 5.476 5.476 4.923 0.553 RESID 447 (D): CA 53.132 53.132 53.558 -0.426 RESID 447 (D): CB 42.474 42.474 43.334 -0.860 RESID 447 (D): H 8.425 8.425 8.380 0.045 RESID 448 (I): N 126.467 126.467 123.796 2.671 RESID 448 (I): HA 5.454 5.454 5.065 0.389 RESID 448 (I): CA 59.710 59.710 59.030 0.680 RESID 448 (I): CB 41.026 41.026 41.072 -0.046 RESID 448 (I): H 8.872 8.872 8.597 0.275 RESID 449 (S): N 120.237 120.237 118.847 1.390 RESID 449 (S): HA 4.684 4.684 4.670 0.014 RESID 449 (S): CA 57.284 57.284 56.066 1.218 RESID 449 (S): CB 65.778 65.778 65.457 0.321 RESID 449 (S): H 9.180 9.180 8.991 0.189 RESID 450 (Y): N 117.928 117.928 121.488 -3.560 RESID 450 (Y): HA 5.060 5.060 4.668 0.392 RESID 450 (Y): CA 59.237 59.237 60.227 -0.990 RESID 450 (Y): CB 38.449 38.449 38.570 -0.121 RESID 450 (Y): H 8.369 8.369 8.849 -0.480 RESID 451 (A): N 123.741 123.741 127.485 -3.744 RESID 451 (A): HA 4.974 4.974 4.620 0.354 RESID 451 (A): CA 51.045 51.045 51.490 -0.445 RESID 451 (A): CB 20.806 20.806 19.712 1.095 RESID 451 (A): H 9.552 9.552 8.810 0.742 RESID 452 (K): N 121.891 121.891 125.270 -3.379 RESID 452 (K): HA 4.679 4.679 4.519 0.160 RESID 452 (K): CA 55.081 55.081 54.928 0.153 RESID 452 (K): CB 35.660 35.660 33.758 1.902 RESID 452 (K): H 9.301 9.301 8.675 0.626 RESID 453 (R): N 125.493 125.493 128.016 -2.523 RESID 453 (R): HA 4.841 4.841 4.426 0.415 RESID 453 (R): CA 56.649 56.649 55.208 1.441 RESID 453 (R): CB 30.144 30.144 30.121 0.023 RESID 453 (R): H 8.783 8.783 8.793 -0.010 N HA C CA CB H RESID 357 (V): -1.475 0.470 ----- -1.536 0.903 0.110 RESID 358 (N): 7.496 0.265 ----- 0.059 -0.573 0.725 RESID 359 (E): 3.285 0.515 ----- 0.003 1.683 -0.037 RESID 360 (E): -0.253 0.238 ----- -0.045 -0.230 0.723 RESID 361 (A): 4.001 0.279 ----- 0.458 0.416 -0.168 RESID 362 (R): 0.967 0.168 ----- 1.063 0.252 0.365 RESID 363 (K): -0.753 0.280 ----- -0.520 0.624 0.273 RESID 364 (F): 3.635 0.264 ----- 2.020 0.755 0.365 RESID 365 (T): -7.270 0.054 ----- 0.173 0.202 -0.078 RESID 366 (E): 2.411 0.039 ----- 0.965 -0.173 -0.163 RESID 367 (N): -2.192 0.288 ----- -0.966 -0.866 0.427 RESID 368 (V): -3.852 1.232 ----- -3.482 2.569 -0.444 RESID 369 (V): -0.132 0.447 ----- 0.073 0.812 0.481 RESID 370 (G): -3.930 ----- ----- -0.609 ----- -0.361 RESID 371 (G): -5.029 ----- ----- 2.182 ----- 0.596 RESID 372 (G): -2.182 ----- ----- 0.260 ----- 1.132 RESID 373 (E): -0.981 0.491 ----- -1.748 0.716 -0.054 RESID 374 (R): -0.362 -1.604 ----- 1.187 1.060 -0.150 RESID 375 (N): 1.767 -0.136 ----- 1.680 -2.316 -0.268 RESID 376 (R): -3.584 0.257 ----- 0.571 -0.135 -0.281 RESID 377 (L): 0.507 0.534 ----- -1.126 1.596 0.441 RESID 378 (I): -1.657 0.247 ----- -1.252 -0.116 0.728 RESID 379 (Y): -1.775 -0.070 ----- 0.647 1.114 0.269 RESID 380 (C): -0.475 0.136 ----- 0.242 -0.880 -0.085 RESID 381 (S): 0.998 0.244 ----- -0.187 0.175 0.466 RESID 382 (N): -0.986 0.138 ----- -0.040 0.918 -0.287 RESID 383 (L): -4.199 -0.006 ----- -0.335 -0.187 1.417 RESID 384 (P): ----- 0.160 ----- 0.598 -0.803 ----- RESID 385 (F): 5.009 0.389 ----- -0.015 -1.632 0.784 RESID 386 (S): -1.039 0.100 ----- 0.552 -0.068 0.265 RESID 387 (T): 0.701 -0.082 ----- 1.272 -0.153 0.295 RESID 388 (A): 5.524 0.385 ----- -0.612 -0.150 1.287 RESID 389 (K): 1.071 0.048 ----- 1.691 -0.121 0.286 RESID 390 (S): -1.702 0.169 ----- 0.633 -0.929 0.341 RESID 391 (D): -1.749 0.155 ----- 0.207 0.298 -0.506 RESID 392 (L): -3.953 0.119 ----- -0.704 0.110 -0.241 RESID 393 (Y): -0.508 -0.028 ----- 1.335 -0.220 -0.457 RESID 394 (D): -1.796 0.171 ----- 0.546 -0.305 0.365 RESID 395 (L): -2.648 0.401 ----- -0.094 0.653 0.178 RESID 396 (F): 1.462 -0.445 ----- 3.703 -1.968 0.958 RESID 397 (E): 0.492 1.352 ----- -0.768 -0.057 1.145 RESID 398 (T): -3.341 0.198 ----- -0.108 0.738 -0.167 RESID 399 (I): 1.160 0.360 ----- -2.278 -0.630 -0.287 RESID 400 (G): -0.532 ----- ----- -0.472 ----- -0.170 RESID 401 (K): -4.402 -0.213 ----- 1.128 -1.885 0.384 RESID 402 (V): 4.981 -0.450 ----- 1.036 -0.187 0.010 RESID 403 (N): 1.788 0.040 ----- 0.230 -1.258 0.560 RESID 404 (N): -4.496 0.115 ----- -0.135 3.365 0.134 RESID 405 (A): -1.707 -0.075 ----- 1.279 -0.458 0.507 RESID 406 (E): -4.283 0.372 ----- -2.067 2.186 -0.602 RESID 407 (L): -2.974 -0.006 ----- 0.813 -1.585 0.258 RESID 408 (R): -2.235 0.614 ----- -0.517 -0.236 0.150 RESID 409 (Y): 7.421 0.024 ----- 1.268 0.147 0.961 RESID 410 (D): 0.049 0.092 ----- -2.070 -0.599 0.893 RESID 411 (S): -2.402 0.066 ----- 1.432 -0.777 0.459 RESID 412 (K): 2.119 0.306 ----- -1.037 -0.886 0.780 RESID 413 (G): 3.294 ----- ----- 1.089 ----- 0.638 RESID 414 (A): 1.668 0.640 ----- 0.110 -0.715 1.121 RESID 415 (P): ----- -0.304 ----- 1.037 1.547 ----- RESID 416 (T): -9.436 0.369 ----- -0.585 2.897 -0.516 RESID 417 (G): 4.138 ----- ----- 1.497 ----- 0.144 RESID 418 (I): -0.957 0.466 ----- -0.526 -1.075 0.498 RESID 419 (A): -1.317 -0.075 ----- -0.211 2.677 0.548 RESID 420 (V): -1.804 0.136 ----- -0.345 -1.580 -0.661 RESID 421 (V): 0.396 0.134 ----- 0.447 0.308 -0.063 RESID 422 (E): -0.395 0.475 ----- 0.427 2.774 0.545 RESID 423 (Y): 1.600 0.075 ----- 2.631 -0.244 0.767 RESID 424 (D): 0.448 0.413 ----- 0.611 1.030 -0.782 RESID 425 (N): 3.621 0.467 ----- -1.513 0.775 1.788 RESID 426 (V): 1.218 0.061 ----- -0.178 -0.381 0.424 RESID 427 (D): 3.324 0.141 ----- 0.208 -0.601 -0.303 RESID 428 (D): -2.621 0.215 ----- -0.416 -0.595 -0.330 RESID 429 (A): 1.210 0.221 ----- 0.689 0.088 -0.280 RESID 430 (D): -2.428 0.098 ----- 0.550 -0.596 0.298 RESID 431 (V): 1.698 0.089 ----- 0.614 -0.661 0.410 RESID 432 (C): 1.326 -0.019 ----- -0.274 -1.134 0.510 RESID 433 (I): 1.462 -0.278 ----- 2.052 0.895 -0.312 RESID 434 (E): 1.362 -0.243 ----- 2.933 -0.535 -0.135 RESID 435 (R): -3.265 0.095 ----- 0.917 -0.272 1.305 RESID 436 (L): -2.903 0.430 ----- -0.812 0.291 0.750 RESID 437 (N): 0.423 0.240 ----- 0.677 0.175 0.119 RESID 438 (N): 9.116 -0.146 ----- 2.932 -0.629 1.502 RESID 439 (Y): -2.062 0.051 ----- -0.083 1.202 0.493 RESID 440 (N): -0.644 0.552 ----- 0.192 1.154 -0.476 RESID 441 (Y): 2.664 0.501 ----- -0.778 0.565 0.805 RESID 442 (G): -2.062 ----- ----- 1.530 ----- -0.064 RESID 443 (G): -2.355 ----- ----- 0.328 ----- -0.476 RESID 444 (C): 1.232 0.104 ----- -0.083 0.296 0.204 RESID 445 (D): -6.351 0.342 ----- -0.360 -0.160 0.083 RESID 446 (L): -0.550 0.377 ----- 0.665 -0.362 1.218 RESID 447 (D): 1.033 0.553 ----- -0.426 -0.860 0.045 RESID 448 (I): 2.671 0.389 ----- 0.680 -0.046 0.275 RESID 449 (S): 1.390 0.014 ----- 1.218 0.321 0.189 RESID 450 (Y): -3.560 0.392 ----- -0.990 -0.121 -0.480 RESID 451 (A): -3.744 0.354 ----- -0.445 1.095 0.742 RESID 452 (K): -3.379 0.160 ----- 0.153 1.902 0.626 RESID 453 (R): -2.523 0.415 ----- 1.441 0.023 -0.010 DATA CS_STAT_INFO N RMS: 3.143 ppm Count: 95 Average Difference: 0.327 +/- 3.142 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 106 Average Difference: -0.210 +/- 0.347 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: 1.170 ppm Count: 98 Average Difference: -0.250 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 90 Average Difference: -0.106 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 95 Average Difference: -0.272 +/- 0.535 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.642 0.128 RESID 356 (S): CA 58.321 58.321 58.468 -0.147 RESID 356 (S): CB 64.174 64.174 63.432 0.742 RESID 357 (V): N 121.456 121.456 120.891 0.565 RESID 357 (V): HA 4.324 4.324 3.843 0.481 RESID 357 (V): CA 62.889 62.889 62.470 0.419 RESID 357 (V): CB 32.930 32.930 32.001 0.929 RESID 357 (V): H 8.587 8.587 7.842 0.745 RESID 358 (N): N 121.843 121.843 122.063 -0.220 RESID 358 (N): HA 4.936 4.936 4.723 0.213 RESID 358 (N): CA 53.511 53.511 53.236 0.275 RESID 358 (N): CB 38.739 38.739 38.845 -0.106 RESID 358 (N): H 8.707 8.707 8.576 0.131 RESID 359 (E): N 122.284 122.284 123.989 -1.705 RESID 359 (E): HA 4.379 4.379 4.088 0.291 RESID 359 (E): CA 58.808 58.808 58.843 -0.035 RESID 359 (E): CB 30.002 30.002 29.463 0.539 RESID 359 (E): H 8.757 8.757 9.028 -0.271 RESID 360 (E): N 119.821 119.821 119.107 0.714 RESID 360 (E): HA 4.317 4.317 4.124 0.193 RESID 360 (E): CA 59.132 59.132 58.877 0.255 RESID 360 (E): CB 29.336 29.336 28.530 0.806 RESID 360 (E): H 8.696 8.696 8.900 -0.204 RESID 361 (A): N 123.471 123.471 121.654 1.817 RESID 361 (A): HA 4.410 4.410 4.025 0.385 RESID 361 (A): CA 54.949 54.949 54.480 0.470 RESID 361 (A): CB 18.709 18.709 18.408 0.301 RESID 361 (A): H 8.283 8.283 7.721 0.562 RESID 362 (R): N 119.019 119.019 116.993 2.026 RESID 362 (R): HA 4.376 4.376 4.209 0.167 RESID 362 (R): CA 58.806 58.806 57.408 1.398 RESID 362 (R): CB 30.231 30.231 30.087 0.144 RESID 362 (R): H 8.237 8.237 7.654 0.583 RESID 363 (K): N 118.549 118.549 119.394 -0.845 RESID 363 (K): HA 4.317 4.317 4.059 0.258 RESID 363 (K): CA 58.595 58.595 59.148 -0.553 RESID 363 (K): CB 32.524 32.524 32.106 0.418 RESID 363 (K): H 8.429 8.429 8.019 0.410 RESID 364 (F): N 119.023 119.023 117.163 1.860 RESID 364 (F): HA 4.598 4.598 4.313 0.285 RESID 364 (F): CA 61.240 61.240 59.353 1.887 RESID 364 (F): CB 40.211 40.211 39.397 0.814 RESID 364 (F): H 8.247 8.247 8.159 0.088 RESID 365 (T): N 102.103 102.103 108.860 -6.757 RESID 365 (T): HA 4.370 4.370 4.314 0.056 RESID 365 (T): CA 61.774 61.774 61.904 -0.130 RESID 365 (T): CB 70.321 70.321 70.451 -0.130 RESID 365 (T): H 7.761 7.761 7.939 -0.178 RESID 366 (E): N 124.823 124.823 122.988 1.835 RESID 366 (E): HA 4.474 4.474 4.390 0.084 RESID 366 (E): CA 57.183 57.183 56.481 0.702 RESID 366 (E): CB 30.673 30.673 31.062 -0.389 RESID 366 (E): H 7.940 7.940 8.088 -0.148 RESID 367 (N): N 118.676 118.676 120.113 -1.437 RESID 367 (N): HA 4.611 4.611 4.378 0.233 RESID 367 (N): CA 54.081 54.081 54.436 -0.355 RESID 367 (N): CB 37.313 37.313 38.555 -1.242 RESID 367 (N): H 9.339 9.339 8.857 0.481 RESID 368 (V): N 115.643 115.643 117.834 -2.191 RESID 368 (V): HA 5.119 5.119 4.488 0.631 RESID 368 (V): CA 60.907 60.907 62.197 -1.290 RESID 368 (V): CB 33.792 33.792 32.670 1.122 RESID 368 (V): H 7.280 7.280 7.263 0.017 RESID 369 (V): N 121.508 121.508 120.684 0.824 RESID 369 (V): HA 4.349 4.349 3.946 0.403 RESID 369 (V): CA 59.471 59.471 59.400 0.071 RESID 369 (V): CB 35.682 35.682 35.197 0.485 RESID 369 (V): H 8.851 8.851 8.438 0.413 RESID 370 (G): N 105.193 105.193 109.063 -3.870 RESID 370 (G): CA 43.535 43.535 43.985 -0.450 RESID 370 (G): H 7.294 7.294 7.753 -0.459 RESID 371 (G): N 104.801 104.801 110.435 -5.634 RESID 371 (G): CA 47.011 47.011 44.684 2.327 RESID 371 (G): H 8.546 8.546 8.098 0.448 RESID 372 (G): N 106.869 106.869 108.910 -2.041 RESID 372 (G): CA 44.434 44.434 44.119 0.315 RESID 372 (G): H 9.196 9.196 8.099 1.097 RESID 373 (E): N 117.923 117.923 118.988 -1.065 RESID 373 (E): HA 4.499 4.499 4.111 0.388 RESID 373 (E): CA 55.544 55.544 56.533 -0.989 RESID 373 (E): CB 31.018 31.018 30.571 0.447 RESID 373 (E): H 8.384 8.384 8.497 -0.113 RESID 374 (R): N 120.877 120.877 120.379 0.498 RESID 374 (R): HA 1.388 1.388 2.902 -1.514 RESID 374 (R): CA 57.419 57.419 56.186 1.233 RESID 374 (R): CB 30.109 30.109 29.228 0.881 RESID 374 (R): H 8.280 8.280 8.418 -0.138 RESID 375 (N): N 122.499 122.499 122.007 0.492 RESID 375 (N): HA 4.773 4.773 4.971 -0.198 RESID 375 (N): CA 53.010 53.010 51.666 1.344 RESID 375 (N): CB 39.421 39.421 41.516 -2.095 RESID 375 (N): H 7.401 7.401 7.967 -0.566 RESID 376 (R): N 115.074 115.074 116.712 -1.638 RESID 376 (R): HA 4.468 4.468 4.251 0.217 RESID 376 (R): CA 58.536 58.536 58.270 0.266 RESID 376 (R): CB 29.990 29.990 30.092 -0.102 RESID 376 (R): H 8.345 8.345 8.716 -0.371 RESID 377 (L): N 121.453 121.453 120.914 0.539 RESID 377 (L): HA 5.292 5.292 4.780 0.512 RESID 377 (L): CA 54.172 54.172 54.791 -0.619 RESID 377 (L): CB 44.954 44.954 43.783 1.171 RESID 377 (L): H 7.998 7.998 7.573 0.425 RESID 378 (I): N 125.635 125.635 127.420 -1.785 RESID 378 (I): HA 5.020 5.020 4.759 0.261 RESID 378 (I): CA 57.333 57.333 58.645 -1.312 RESID 378 (I): CB 39.954 39.954 39.886 0.068 RESID 378 (I): H 9.929 9.929 9.085 0.844 RESID 379 (Y): N 127.743 127.743 129.838 -2.095 RESID 379 (Y): HA 4.888 4.888 4.951 -0.063 RESID 379 (Y): CA 57.413 57.413 56.848 0.565 RESID 379 (Y): CB 41.857 41.857 40.354 1.503 RESID 379 (Y): H 9.537 9.537 9.285 0.252 RESID 380 (C): N 127.976 127.976 129.115 -1.139 RESID 380 (C): HA 5.714 5.714 5.548 0.166 RESID 380 (C): CA 55.928 55.928 55.907 0.021 RESID 380 (C): CB 29.477 29.477 30.588 -1.111 RESID 380 (C): H 8.654 8.654 8.745 -0.091 RESID 381 (S): N 121.855 121.855 121.349 0.506 RESID 381 (S): HA 5.571 5.571 5.217 0.354 RESID 381 (S): CA 56.598 56.598 56.875 -0.277 RESID 381 (S): CB 66.425 66.425 66.380 0.045 RESID 381 (S): H 9.601 9.601 9.178 0.423 RESID 382 (N): N 115.900 115.900 117.592 -1.692 RESID 382 (N): HA 4.615 4.615 4.421 0.194 RESID 382 (N): CA 54.087 54.087 54.352 -0.265 RESID 382 (N): CB 38.633 38.633 37.964 0.669 RESID 382 (N): H 8.339 8.339 8.716 -0.377 RESID 383 (L): N 115.831 115.831 120.105 -4.274 RESID 383 (L): HA 4.459 4.459 4.496 -0.037 RESID 383 (L): CA 54.323 54.323 54.650 -0.327 RESID 383 (L): CB 41.547 41.547 41.693 -0.145 RESID 383 (L): H 9.077 9.077 7.746 1.331 RESID 384 (P): HA 4.724 4.724 4.585 0.139 RESID 384 (P): CA 63.157 63.157 62.685 0.472 RESID 384 (P): CB 31.730 31.730 32.569 -0.840 RESID 385 (F): N 126.487 126.487 120.580 5.907 RESID 385 (F): HA 4.720 4.720 4.323 0.397 RESID 385 (F): CA 59.433 59.433 59.339 0.094 RESID 385 (F): CB 37.446 37.446 38.841 -1.395 RESID 385 (F): H 9.537 9.537 8.821 0.716 RESID 386 (S): N 111.529 111.529 113.382 -1.853 RESID 386 (S): HA 4.583 4.583 4.495 0.088 RESID 386 (S): CA 58.530 58.530 58.637 -0.107 RESID 386 (S): CB 63.170 63.170 63.196 -0.026 RESID 386 (S): H 8.155 8.155 8.050 0.105 RESID 387 (T): N 120.174 120.174 117.983 2.191 RESID 387 (T): HA 4.219 4.219 4.265 -0.046 RESID 387 (T): CA 65.865 65.865 64.330 1.535 RESID 387 (T): CB 69.511 69.511 69.716 -0.205 RESID 387 (T): H 7.749 7.749 7.456 0.293 RESID 388 (A): N 131.537 131.537 125.875 5.662 RESID 388 (A): HA 5.097 5.097 4.733 0.364 RESID 388 (A): CA 50.214 50.214 50.726 -0.512 RESID 388 (A): CB 21.623 21.623 21.553 0.070 RESID 388 (A): H 9.811 9.811 8.408 1.403 RESID 389 (K): N 123.180 123.180 121.810 1.370 RESID 389 (K): HA 4.046 4.046 4.047 -0.001 RESID 389 (K): CA 61.414 61.414 59.754 1.660 RESID 389 (K): CB 32.481 32.481 32.392 0.089 RESID 389 (K): H 9.292 9.292 8.999 0.293 RESID 390 (S): N 111.090 111.090 113.701 -2.611 RESID 390 (S): HA 4.451 4.451 4.286 0.165 RESID 390 (S): CA 61.697 61.697 61.637 0.060 RESID 390 (S): CB 61.736 61.736 62.544 -0.808 RESID 390 (S): H 8.803 8.803 8.498 0.305 RESID 391 (D): N 120.920 120.920 123.215 -2.295 RESID 391 (D): HA 4.720 4.720 4.594 0.126 RESID 391 (D): CA 57.324 57.324 57.115 0.209 RESID 391 (D): CB 41.457 41.457 41.114 0.343 RESID 391 (D): H 7.309 7.309 7.715 -0.406 RESID 392 (L): N 118.028 118.028 122.036 -4.008 RESID 392 (L): HA 4.229 4.229 4.108 0.121 RESID 392 (L): CA 57.555 57.555 58.314 -0.759 RESID 392 (L): CB 42.327 42.327 42.206 0.121 RESID 392 (L): H 8.117 8.117 8.510 -0.393 RESID 393 (Y): N 118.029 118.029 118.472 -0.443 RESID 393 (Y): HA 3.983 3.983 3.953 0.030 RESID 393 (Y): CA 64.047 64.047 62.612 1.435 RESID 393 (Y): CB 38.014 38.014 38.088 -0.074 RESID 393 (Y): H 7.979 7.979 8.531 -0.552 RESID 394 (D): N 117.161 117.161 118.838 -1.677 RESID 394 (D): HA 4.564 4.564 4.363 0.201 RESID 394 (D): CA 57.607 57.607 57.012 0.595 RESID 394 (D): CB 40.619 40.619 41.007 -0.388 RESID 394 (D): H 8.104 8.104 7.763 0.341 RESID 395 (L): N 117.683 117.683 120.490 -2.807 RESID 395 (L): HA 4.363 4.363 3.857 0.506 RESID 395 (L): CA 57.470 57.470 57.917 -0.447 RESID 395 (L): CB 42.586 42.586 41.770 0.816 RESID 395 (L): H 7.967 7.967 8.053 -0.086 RESID 396 (F): N 116.010 116.010 116.460 -0.450 RESID 396 (F): HA 4.223 4.223 4.449 -0.226 RESID 396 (F): CA 63.243 63.243 60.321 2.922 RESID 396 (F): CB 37.506 37.506 38.710 -1.204 RESID 396 (F): H 8.825 8.825 8.191 0.634 RESID 397 (E): N 120.436 120.436 119.295 1.141 RESID 397 (E): HA 5.502 5.502 4.159 1.343 RESID 397 (E): CA 58.463 58.463 58.567 -0.104 RESID 397 (E): CB 28.981 28.981 29.323 -0.342 RESID 397 (E): H 9.212 9.212 8.217 0.995 RESID 398 (T): N 109.592 109.592 112.702 -3.110 RESID 398 (T): HA 4.338 4.338 4.092 0.246 RESID 398 (T): CA 64.804 64.804 64.680 0.124 RESID 398 (T): CB 69.590 69.590 68.592 0.998 RESID 398 (T): H 7.480 7.480 7.526 -0.046 RESID 399 (I): N 119.695 119.695 120.756 -1.061 RESID 399 (I): HA 4.134 4.134 3.838 0.296 RESID 399 (I): CA 60.923 60.923 62.295 -1.372 RESID 399 (I): CB 37.587 37.587 38.268 -0.681 RESID 399 (I): H 7.296 7.296 7.680 -0.384 RESID 400 (G): N 104.024 104.024 104.133 -0.109 RESID 400 (G): CA 44.798 44.798 44.904 -0.106 RESID 400 (G): H 7.314 7.314 7.600 -0.286 RESID 401 (K): N 117.442 117.442 119.387 -1.945 RESID 401 (K): HA 4.494 4.494 4.760 -0.266 RESID 401 (K): CA 58.091 58.091 54.870 3.221 RESID 401 (K): CB 33.144 33.144 36.462 -3.318 RESID 401 (K): H 8.481 8.481 7.945 0.536 RESID 402 (V): N 129.759 129.759 118.353 11.406 RESID 402 (V): HA 4.204 4.204 4.255 -0.051 RESID 402 (V): CA 61.597 61.597 61.606 -0.009 RESID 402 (V): CB 34.120 34.120 35.399 -1.279 RESID 402 (V): H 9.525 9.525 8.441 1.084 RESID 403 (N): N 125.421 125.421 123.134 2.287 RESID 403 (N): HA 4.950 4.950 4.925 0.025 RESID 403 (N): CA 54.198 54.198 53.924 0.274 RESID 403 (N): CB 39.398 39.398 40.606 -1.208 RESID 403 (N): H 9.127 9.127 8.999 0.128 RESID 404 (N): N 114.950 114.950 119.447 -4.497 RESID 404 (N): HA 4.935 4.935 4.852 0.083 RESID 404 (N): CA 52.914 52.914 53.078 -0.164 RESID 404 (N): CB 42.671 42.671 39.582 3.089 RESID 404 (N): H 7.571 7.571 7.415 0.155 RESID 405 (A): N 125.156 125.156 127.172 -2.016 RESID 405 (A): HA 5.218 5.218 5.326 -0.108 RESID 405 (A): CA 51.957 51.957 50.652 1.305 RESID 405 (A): CB 21.305 21.305 21.845 -0.540 RESID 405 (A): H 8.214 8.214 7.817 0.397 RESID 406 (E): N 117.348 117.348 121.537 -4.189 RESID 406 (E): HA 4.941 4.941 4.578 0.363 RESID 406 (E): CA 54.067 54.067 55.900 -1.833 RESID 406 (E): CB 35.532 35.532 33.353 2.179 RESID 406 (E): H 8.524 8.524 9.172 -0.648 RESID 407 (L): N 121.658 121.658 124.130 -2.472 RESID 407 (L): HA 4.787 4.787 4.714 0.073 RESID 407 (L): CA 54.610 54.610 53.687 0.923 RESID 407 (L): CB 43.028 43.028 43.695 -0.667 RESID 407 (L): H 9.193 9.193 8.781 0.412 RESID 408 (R): N 120.236 120.236 123.913 -3.677 RESID 408 (R): HA 4.692 4.692 4.024 0.668 RESID 408 (R): CA 55.373 55.373 55.851 -0.478 RESID 408 (R): CB 31.488 31.488 31.399 0.089 RESID 408 (R): H 8.543 8.543 8.350 0.193 RESID 409 (Y): N 129.582 129.582 122.918 6.664 RESID 409 (Y): HA 5.357 5.357 5.303 0.054 RESID 409 (Y): CA 57.021 57.021 55.421 1.600 RESID 409 (Y): CB 41.020 41.020 40.197 0.823 RESID 409 (Y): H 9.225 9.225 8.100 1.125 RESID 410 (D): N 121.492 121.492 122.586 -1.094 RESID 410 (D): HA 4.879 4.879 4.572 0.307 RESID 410 (D): CA 52.763 52.763 55.427 -2.664 RESID 410 (D): CB 41.036 41.036 41.387 -0.351 RESID 410 (D): H 9.465 9.465 8.774 0.691 RESID 411 (S): N 112.941 112.941 114.097 -1.156 RESID 411 (S): HA 4.466 4.466 4.352 0.114 RESID 411 (S): CA 61.313 61.313 60.331 0.982 RESID 411 (S): CB 62.961 62.961 63.375 -0.414 RESID 411 (S): H 8.707 8.707 8.798 -0.091 RESID 412 (K): N 120.869 120.869 118.437 2.432 RESID 412 (K): HA 4.784 4.784 4.433 0.351 RESID 412 (K): CA 55.545 55.545 56.522 -0.977 RESID 412 (K): CB 32.453 32.453 34.064 -1.611 RESID 412 (K): H 8.522 8.522 8.188 0.334 RESID 413 (G): N 109.362 109.362 106.897 2.465 RESID 413 (G): CA 45.595 45.595 44.853 0.742 RESID 413 (G): H 8.530 8.530 7.799 0.731 RESID 414 (A): N 126.379 126.379 125.480 0.899 RESID 414 (A): HA 5.094 5.094 4.465 0.629 RESID 414 (A): CA 50.147 50.147 49.873 0.274 RESID 414 (A): CB 18.468 18.468 19.476 -1.008 RESID 414 (A): H 8.973 8.973 7.871 1.102 RESID 415 (P): HA 4.612 4.612 4.952 -0.340 RESID 415 (P): CA 63.235 63.235 62.734 0.500 RESID 415 (P): CB 33.214 33.214 32.390 0.824 RESID 416 (T): N 105.947 105.947 111.058 -5.111 RESID 416 (T): HA 4.626 4.626 4.664 -0.038 RESID 416 (T): CA 61.766 61.766 61.516 0.250 RESID 416 (T): CB 72.228 72.228 70.537 1.691 RESID 416 (T): H 8.057 8.057 8.052 0.005 RESID 417 (G): N 113.129 113.129 109.991 3.138 RESID 417 (G): CA 46.439 46.439 45.160 1.279 RESID 417 (G): H 8.619 8.619 8.577 0.042 RESID 418 (I): N 119.665 119.665 120.415 -0.750 RESID 418 (I): HA 5.250 5.250 4.783 0.467 RESID 418 (I): CA 59.271 59.271 59.933 -0.662 RESID 418 (I): CB 40.316 40.316 41.655 -1.339 RESID 418 (I): H 7.655 7.655 7.426 0.229 RESID 419 (A): N 126.865 126.865 127.851 -0.986 RESID 419 (A): HA 5.195 5.195 5.304 -0.109 RESID 419 (A): CA 50.233 50.233 50.305 -0.072 RESID 419 (A): CB 25.826 25.826 23.160 2.666 RESID 419 (A): H 9.351 9.351 8.871 0.480 RESID 420 (V): N 117.478 117.478 119.078 -1.600 RESID 420 (V): HA 4.964 4.964 4.878 0.086 RESID 420 (V): CA 60.912 60.912 61.151 -0.239 RESID 420 (V): CB 34.342 34.342 36.071 -1.729 RESID 420 (V): H 8.341 8.341 8.940 -0.599 RESID 421 (V): N 126.379 126.379 125.822 0.557 RESID 421 (V): HA 4.453 4.453 4.273 0.180 RESID 421 (V): CA 61.204 61.204 60.773 0.431 RESID 421 (V): CB 35.675 35.675 34.892 0.783 RESID 421 (V): H 8.965 8.965 9.016 -0.051 RESID 422 (E): N 127.424 127.424 127.727 -0.303 RESID 422 (E): HA 5.155 5.155 4.838 0.317 RESID 422 (E): CA 54.843 54.843 54.657 0.186 RESID 422 (E): CB 33.800 33.800 31.744 2.056 RESID 422 (E): H 9.421 9.421 8.917 0.504 RESID 423 (Y): N 128.132 128.132 127.011 1.121 RESID 423 (Y): HA 4.901 4.901 4.442 0.459 RESID 423 (Y): CA 61.370 61.370 59.563 1.807 RESID 423 (Y): CB 39.371 39.371 39.427 -0.056 RESID 423 (Y): H 8.849 8.849 8.270 0.579 RESID 424 (D): N 119.634 119.634 119.527 0.107 RESID 424 (D): HA 4.773 4.773 4.518 0.255 RESID 424 (D): CA 57.439 57.439 56.063 1.375 RESID 424 (D): CB 42.747 42.747 41.311 1.436 RESID 424 (D): H 8.220 8.220 8.882 -0.662 RESID 425 (N): N 115.552 115.552 109.975 5.577 RESID 425 (N): HA 5.258 5.258 4.743 0.515 RESID 425 (N): CA 51.376 51.376 52.262 -0.886 RESID 425 (N): CB 41.034 41.034 40.628 0.406 RESID 425 (N): H 9.411 9.411 7.438 1.973 RESID 426 (V): N 126.520 126.520 121.175 5.345 RESID 426 (V): HA 3.917 3.917 3.919 -0.002 RESID 426 (V): CA 65.190 65.190 65.106 0.084 RESID 426 (V): CB 31.822 31.822 32.185 -0.363 RESID 426 (V): H 9.154 9.154 8.760 0.394 RESID 427 (D): N 120.717 120.717 119.266 1.451 RESID 427 (D): HA 4.578 4.578 4.449 0.129 RESID 427 (D): CA 57.344 57.344 57.031 0.313 RESID 427 (D): CB 40.033 40.033 40.869 -0.836 RESID 427 (D): H 8.305 8.305 7.893 0.412 RESID 428 (D): N 117.482 117.482 120.031 -2.549 RESID 428 (D): HA 4.462 4.462 4.200 0.262 RESID 428 (D): CA 56.490 56.490 56.763 -0.273 RESID 428 (D): CB 40.053 40.053 40.293 -0.240 RESID 428 (D): H 7.600 7.600 7.933 -0.333 RESID 429 (A): N 123.645 123.645 122.480 1.165 RESID 429 (A): HA 3.854 3.854 3.794 0.060 RESID 429 (A): CA 55.884 55.884 55.270 0.614 RESID 429 (A): CB 18.426 18.426 18.430 -0.004 RESID 429 (A): H 7.153 7.153 7.453 -0.300 RESID 430 (D): N 115.821 115.821 118.169 -2.348 RESID 430 (D): HA 4.478 4.478 4.440 0.038 RESID 430 (D): CA 57.568 57.568 57.172 0.396 RESID 430 (D): CB 40.307 40.307 41.078 -0.771 RESID 430 (D): H 8.029 8.029 7.576 0.453 RESID 431 (V): N 120.911 120.911 118.544 2.367 RESID 431 (V): HA 3.861 3.861 3.681 0.180 RESID 431 (V): CA 65.987 65.987 66.498 -0.511 RESID 431 (V): CB 31.505 31.505 31.749 -0.244 RESID 431 (V): H 7.509 7.509 7.479 0.030 RESID 432 (C): N 121.808 121.808 119.893 1.915 RESID 432 (C): HA 3.953 3.953 3.979 -0.026 RESID 432 (C): CA 63.307 63.307 63.650 -0.343 RESID 432 (C): CB 26.151 26.151 27.322 -1.171 RESID 432 (C): H 8.601 8.601 8.060 0.541 RESID 433 (I): N 117.428 117.428 116.396 1.032 RESID 433 (I): HA 3.576 3.576 3.820 -0.244 RESID 433 (I): CA 65.891 65.891 64.055 1.835 RESID 433 (I): CB 38.339 38.339 37.535 0.804 RESID 433 (I): H 7.724 7.724 8.016 -0.292 RESID 434 (E): N 117.961 117.961 117.480 0.481 RESID 434 (E): HA 4.196 4.196 4.322 -0.126 RESID 434 (E): CA 59.655 59.655 57.357 2.298 RESID 434 (E): CB 30.386 30.386 31.026 -0.640 RESID 434 (E): H 7.663 7.663 7.866 -0.203 RESID 435 (R): N 114.681 114.681 118.569 -3.888 RESID 435 (R): HA 4.510 4.510 4.371 0.139 RESID 435 (R): CA 58.258 58.258 57.916 0.342 RESID 435 (R): CB 31.932 31.932 31.962 -0.030 RESID 435 (R): H 9.001 9.001 7.706 1.295 RESID 436 (L): N 115.828 115.828 119.347 -3.519 RESID 436 (L): HA 4.808 4.808 4.274 0.534 RESID 436 (L): CA 54.863 54.863 55.763 -0.900 RESID 436 (L): CB 43.002 43.002 42.364 0.638 RESID 436 (L): H 9.081 9.081 8.083 0.998 RESID 437 (N): N 117.474 117.474 116.899 0.575 RESID 437 (N): HA 4.795 4.795 4.577 0.218 RESID 437 (N): CA 56.019 56.019 54.315 1.704 RESID 437 (N): CB 38.676 38.676 38.118 0.558 RESID 437 (N): H 7.877 7.877 7.948 -0.071 RESID 438 (N): N 122.633 122.633 114.127 8.506 RESID 438 (N): HA 4.594 4.594 4.729 -0.135 RESID 438 (N): CA 55.766 55.766 53.292 2.474 RESID 438 (N): CB 38.424 38.424 40.940 -2.516 RESID 438 (N): H 9.348 9.348 8.000 1.348 RESID 439 (Y): N 121.536 121.536 122.077 -0.541 RESID 439 (Y): HA 4.598 4.598 4.668 -0.070 RESID 439 (Y): CA 58.010 58.010 56.950 1.060 RESID 439 (Y): CB 40.883 40.883 40.855 0.028 RESID 439 (Y): H 8.130 8.130 7.740 0.390 RESID 440 (N): N 126.630 126.630 127.088 -0.458 RESID 440 (N): HA 5.138 5.138 4.662 0.476 RESID 440 (N): CA 53.649 53.649 53.799 -0.150 RESID 440 (N): CB 39.446 39.446 38.470 0.976 RESID 440 (N): H 8.066 8.066 8.391 -0.325 RESID 441 (Y): N 129.758 129.758 126.835 2.923 RESID 441 (Y): HA 4.944 4.944 4.546 0.398 RESID 441 (Y): CA 55.910 55.910 57.136 -1.226 RESID 441 (Y): CB 41.290 41.290 41.116 0.174 RESID 441 (Y): H 9.249 9.249 8.560 0.689 RESID 442 (G): N 114.955 114.955 116.716 -1.761 RESID 442 (G): CA 46.869 46.869 45.281 1.588 RESID 442 (G): H 8.736 8.736 8.660 0.076 RESID 443 (G): N 103.860 103.860 105.626 -1.766 RESID 443 (G): CA 45.179 45.179 44.881 0.298 RESID 443 (G): H 7.790 7.790 8.284 -0.494 RESID 444 (C): N 120.702 120.702 118.765 1.937 RESID 444 (C): HA 4.711 4.711 4.611 0.100 RESID 444 (C): CA 58.227 58.227 57.703 0.524 RESID 444 (C): CB 31.053 31.053 29.751 1.302 RESID 444 (C): H 7.768 7.768 7.577 0.191 RESID 445 (D): N 122.912 122.912 128.102 -5.190 RESID 445 (D): HA 5.079 5.079 4.776 0.303 RESID 445 (D): CA 53.795 53.795 55.549 -1.754 RESID 445 (D): CB 40.366 40.366 40.852 -0.486 RESID 445 (D): H 8.674 8.674 8.467 0.207 RESID 446 (L): N 127.057 127.057 126.727 0.330 RESID 446 (L): HA 4.580 4.580 4.134 0.446 RESID 446 (L): CA 56.412 56.412 55.952 0.460 RESID 446 (L): CB 42.372 42.372 42.700 -0.328 RESID 446 (L): H 9.273 9.273 8.133 1.140 RESID 447 (D): N 122.705 122.705 122.373 0.332 RESID 447 (D): HA 5.476 5.476 4.964 0.512 RESID 447 (D): CA 53.132 53.132 53.745 -0.613 RESID 447 (D): CB 42.474 42.474 42.912 -0.438 RESID 447 (D): H 8.425 8.425 8.356 0.069 RESID 448 (I): N 126.467 126.467 124.943 1.524 RESID 448 (I): HA 5.454 5.454 4.984 0.470 RESID 448 (I): CA 59.710 59.710 59.077 0.633 RESID 448 (I): CB 41.026 41.026 40.762 0.264 RESID 448 (I): H 8.872 8.872 8.905 -0.033 RESID 449 (S): N 120.237 120.237 119.022 1.215 RESID 449 (S): HA 4.684 4.684 4.668 0.016 RESID 449 (S): CA 57.284 57.284 56.049 1.235 RESID 449 (S): CB 65.778 65.778 65.530 0.248 RESID 449 (S): H 9.180 9.180 9.005 0.175 RESID 450 (Y): N 117.928 117.928 121.419 -3.491 RESID 450 (Y): HA 5.060 5.060 4.679 0.381 RESID 450 (Y): CA 59.237 59.237 60.114 -0.877 RESID 450 (Y): CB 38.449 38.449 38.524 -0.075 RESID 450 (Y): H 8.369 8.369 8.857 -0.488 RESID 451 (A): N 123.741 123.741 127.849 -4.108 RESID 451 (A): HA 4.974 4.974 4.528 0.446 RESID 451 (A): CA 51.045 51.045 51.659 -0.614 RESID 451 (A): CB 20.806 20.806 19.455 1.351 RESID 451 (A): H 9.552 9.552 8.777 0.775 RESID 452 (K): N 121.891 121.891 125.882 -3.991 RESID 452 (K): HA 4.679 4.679 4.466 0.213 RESID 452 (K): CA 55.081 55.081 55.046 0.035 RESID 452 (K): CB 35.660 35.660 33.357 2.303 RESID 452 (K): H 9.301 9.301 8.579 0.722 RESID 453 (R): N 125.493 125.493 128.112 -2.619 RESID 453 (R): HA 4.841 4.841 4.644 0.197 RESID 453 (R): CA 56.649 56.649 55.453 1.196 RESID 453 (R): CB 30.144 30.144 30.712 -0.568 RESID 453 (R): H 8.783 8.783 8.746 0.037 N HA C CA CB H RESID 357 (V): 0.565 0.481 ----- 0.419 0.929 0.745 RESID 358 (N): -0.220 0.213 ----- 0.275 -0.106 0.131 RESID 359 (E): -1.705 0.291 ----- -0.035 0.539 -0.271 RESID 360 (E): 0.714 0.193 ----- 0.255 0.806 -0.204 RESID 361 (A): 1.817 0.385 ----- 0.470 0.301 0.562 RESID 362 (R): 2.026 0.167 ----- 1.398 0.144 0.583 RESID 363 (K): -0.845 0.258 ----- -0.553 0.418 0.410 RESID 364 (F): 1.860 0.285 ----- 1.887 0.814 0.088 RESID 365 (T): -6.757 0.056 ----- -0.130 -0.130 -0.178 RESID 366 (E): 1.835 0.084 ----- 0.702 -0.389 -0.148 RESID 367 (N): -1.437 0.233 ----- -0.355 -1.242 0.481 RESID 368 (V): -2.191 0.631 ----- -1.290 1.122 0.017 RESID 369 (V): 0.824 0.403 ----- 0.071 0.485 0.413 RESID 370 (G): -3.870 ----- ----- -0.450 ----- -0.459 RESID 371 (G): -5.634 ----- ----- 2.327 ----- 0.448 RESID 372 (G): -2.041 ----- ----- 0.315 ----- 1.097 RESID 373 (E): -1.065 0.388 ----- -0.989 0.447 -0.113 RESID 374 (R): 0.498 -1.514 ----- 1.233 0.881 -0.138 RESID 375 (N): 0.492 -0.198 ----- 1.344 -2.095 -0.566 RESID 376 (R): -1.638 0.217 ----- 0.266 -0.102 -0.371 RESID 377 (L): 0.539 0.512 ----- -0.619 1.171 0.425 RESID 378 (I): -1.785 0.261 ----- -1.312 0.068 0.844 RESID 379 (Y): -2.095 -0.063 ----- 0.565 1.503 0.252 RESID 380 (C): -1.139 0.166 ----- 0.021 -1.111 -0.091 RESID 381 (S): 0.506 0.354 ----- -0.277 0.045 0.423 RESID 382 (N): -1.692 0.194 ----- -0.265 0.669 -0.377 RESID 383 (L): -4.274 -0.037 ----- -0.327 -0.145 1.331 RESID 384 (P): ----- 0.139 ----- 0.472 -0.840 ----- RESID 385 (F): 5.907 0.397 ----- 0.094 -1.395 0.716 RESID 386 (S): -1.853 0.088 ----- -0.107 -0.026 0.105 RESID 387 (T): 2.191 -0.046 ----- 1.535 -0.205 0.293 RESID 388 (A): 5.662 0.364 ----- -0.512 0.070 1.403 RESID 389 (K): 1.370 -0.001 ----- 1.660 0.089 0.293 RESID 390 (S): -2.611 0.165 ----- 0.060 -0.808 0.305 RESID 391 (D): -2.295 0.126 ----- 0.209 0.343 -0.406 RESID 392 (L): -4.008 0.121 ----- -0.759 0.121 -0.393 RESID 393 (Y): -0.443 0.030 ----- 1.435 -0.074 -0.552 RESID 394 (D): -1.677 0.201 ----- 0.595 -0.388 0.341 RESID 395 (L): -2.807 0.506 ----- -0.447 0.816 -0.086 RESID 396 (F): -0.450 -0.226 ----- 2.922 -1.204 0.634 RESID 397 (E): 1.141 1.343 ----- -0.104 -0.342 0.995 RESID 398 (T): -3.110 0.246 ----- 0.124 0.998 -0.046 RESID 399 (I): -1.061 0.296 ----- -1.372 -0.681 -0.384 RESID 400 (G): -0.109 ----- ----- -0.106 ----- -0.286 RESID 401 (K): -1.945 -0.266 ----- 3.221 -3.318 0.536 RESID 402 (V): 11.406 -0.051 ----- -0.009 -1.279 1.084 RESID 403 (N): 2.287 0.025 ----- 0.274 -1.208 0.128 RESID 404 (N): -4.497 0.083 ----- -0.164 3.089 0.155 RESID 405 (A): -2.016 -0.108 ----- 1.305 -0.540 0.397 RESID 406 (E): -4.189 0.363 ----- -1.833 2.179 -0.648 RESID 407 (L): -2.472 0.073 ----- 0.923 -0.667 0.412 RESID 408 (R): -3.677 0.668 ----- -0.478 0.089 0.193 RESID 409 (Y): 6.664 0.054 ----- 1.600 0.823 1.125 RESID 410 (D): -1.094 0.307 ----- -2.664 -0.351 0.691 RESID 411 (S): -1.156 0.114 ----- 0.982 -0.414 -0.091 RESID 412 (K): 2.432 0.351 ----- -0.977 -1.611 0.334 RESID 413 (G): 2.465 ----- ----- 0.742 ----- 0.731 RESID 414 (A): 0.899 0.629 ----- 0.274 -1.008 1.102 RESID 415 (P): ----- -0.340 ----- 0.500 0.824 ----- RESID 416 (T): -5.111 -0.038 ----- 0.250 1.691 0.005 RESID 417 (G): 3.138 ----- ----- 1.279 ----- 0.042 RESID 418 (I): -0.750 0.467 ----- -0.662 -1.339 0.229 RESID 419 (A): -0.986 -0.109 ----- -0.072 2.666 0.480 RESID 420 (V): -1.600 0.086 ----- -0.239 -1.729 -0.599 RESID 421 (V): 0.557 0.180 ----- 0.431 0.783 -0.051 RESID 422 (E): -0.303 0.317 ----- 0.186 2.056 0.504 RESID 423 (Y): 1.121 0.459 ----- 1.807 -0.056 0.579 RESID 424 (D): 0.107 0.255 ----- 1.375 1.436 -0.662 RESID 425 (N): 5.577 0.515 ----- -0.886 0.406 1.973 RESID 426 (V): 5.345 -0.002 ----- 0.084 -0.363 0.394 RESID 427 (D): 1.451 0.129 ----- 0.313 -0.836 0.412 RESID 428 (D): -2.549 0.262 ----- -0.273 -0.240 -0.333 RESID 429 (A): 1.165 0.060 ----- 0.614 -0.004 -0.300 RESID 430 (D): -2.348 0.038 ----- 0.396 -0.771 0.453 RESID 431 (V): 2.367 0.180 ----- -0.511 -0.244 0.030 RESID 432 (C): 1.915 -0.026 ----- -0.343 -1.171 0.541 RESID 433 (I): 1.032 -0.244 ----- 1.835 0.804 -0.292 RESID 434 (E): 0.481 -0.126 ----- 2.298 -0.640 -0.203 RESID 435 (R): -3.888 0.139 ----- 0.342 -0.030 1.295 RESID 436 (L): -3.519 0.534 ----- -0.900 0.638 0.998 RESID 437 (N): 0.575 0.218 ----- 1.704 0.558 -0.071 RESID 438 (N): 8.506 -0.135 ----- 2.474 -2.516 1.348 RESID 439 (Y): -0.541 -0.070 ----- 1.060 0.028 0.390 RESID 440 (N): -0.458 0.476 ----- -0.150 0.976 -0.325 RESID 441 (Y): 2.923 0.398 ----- -1.226 0.174 0.689 RESID 442 (G): -1.761 ----- ----- 1.588 ----- 0.076 RESID 443 (G): -1.766 ----- ----- 0.298 ----- -0.494 RESID 444 (C): 1.937 0.100 ----- 0.524 1.302 0.191 RESID 445 (D): -5.190 0.303 ----- -1.754 -0.486 0.207 RESID 446 (L): 0.330 0.446 ----- 0.460 -0.328 1.140 RESID 447 (D): 0.332 0.512 ----- -0.613 -0.438 0.069 RESID 448 (I): 1.524 0.470 ----- 0.633 0.264 -0.033 RESID 449 (S): 1.215 0.016 ----- 1.235 0.248 0.175 RESID 450 (Y): -3.491 0.381 ----- -0.877 -0.075 -0.488 RESID 451 (A): -4.108 0.446 ----- -0.614 1.351 0.775 RESID 452 (K): -3.991 0.213 ----- 0.035 2.303 0.722 RESID 453 (R): -2.619 0.197 ----- 1.196 -0.568 0.037 DATA CS_STAT_INFO N RMS: 3.036 ppm Count: 95 Average Difference: 0.307 +/- 3.037 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 106 Average Difference: -0.206 +/- 0.318 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: 1.067 ppm Count: 98 Average Difference: -0.281 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.068 ppm Count: 90 Average Difference: -0.052 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 95 Average Difference: -0.256 +/- 0.535 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.818 -0.048 RESID 356 (S): CA 58.321 58.321 57.494 0.827 RESID 356 (S): CB 64.174 64.174 64.351 -0.177 RESID 357 (V): N 121.456 121.456 119.738 1.718 RESID 357 (V): HA 4.324 4.324 4.132 0.192 RESID 357 (V): CA 62.889 62.889 62.929 -0.041 RESID 357 (V): CB 32.930 32.930 32.597 0.333 RESID 357 (V): H 8.587 8.587 8.466 0.121 RESID 358 (N): N 121.843 121.843 119.821 2.022 RESID 358 (N): HA 4.936 4.936 4.901 0.035 RESID 358 (N): CA 53.511 53.511 52.354 1.157 RESID 358 (N): CB 38.739 38.739 41.492 -2.753 RESID 358 (N): H 8.707 8.707 8.395 0.312 RESID 359 (E): N 122.284 122.284 120.703 1.581 RESID 359 (E): HA 4.379 4.379 4.033 0.346 RESID 359 (E): CA 58.808 58.808 59.489 -0.681 RESID 359 (E): CB 30.002 30.002 29.411 0.591 RESID 359 (E): H 8.757 8.757 8.837 -0.080 RESID 360 (E): N 119.821 119.821 119.113 0.708 RESID 360 (E): HA 4.317 4.317 4.115 0.202 RESID 360 (E): CA 59.132 59.132 58.684 0.448 RESID 360 (E): CB 29.336 29.336 28.750 0.586 RESID 360 (E): H 8.696 8.696 8.868 -0.172 RESID 361 (A): N 123.471 123.471 121.765 1.706 RESID 361 (A): HA 4.410 4.410 4.012 0.398 RESID 361 (A): CA 54.949 54.949 54.336 0.613 RESID 361 (A): CB 18.709 18.709 18.338 0.371 RESID 361 (A): H 8.283 8.283 7.577 0.706 RESID 362 (R): N 119.019 119.019 116.958 2.061 RESID 362 (R): HA 4.376 4.376 4.189 0.187 RESID 362 (R): CA 58.806 58.806 57.205 1.601 RESID 362 (R): CB 30.231 30.231 29.900 0.331 RESID 362 (R): H 8.237 8.237 7.482 0.755 RESID 363 (K): N 118.549 118.549 119.469 -0.920 RESID 363 (K): HA 4.317 4.317 4.048 0.269 RESID 363 (K): CA 58.595 58.595 59.457 -0.862 RESID 363 (K): CB 32.524 32.524 32.084 0.440 RESID 363 (K): H 8.429 8.429 8.213 0.216 RESID 364 (F): N 119.023 119.023 116.909 2.114 RESID 364 (F): HA 4.598 4.598 4.301 0.297 RESID 364 (F): CA 61.240 61.240 59.424 1.816 RESID 364 (F): CB 40.211 40.211 39.358 0.853 RESID 364 (F): H 8.247 8.247 8.174 0.073 RESID 365 (T): N 102.103 102.103 108.687 -6.584 RESID 365 (T): HA 4.370 4.370 4.318 0.052 RESID 365 (T): CA 61.774 61.774 61.864 -0.090 RESID 365 (T): CB 70.321 70.321 70.438 -0.117 RESID 365 (T): H 7.761 7.761 7.949 -0.188 RESID 366 (E): N 124.823 124.823 122.926 1.897 RESID 366 (E): HA 4.474 4.474 4.402 0.072 RESID 366 (E): CA 57.183 57.183 56.365 0.817 RESID 366 (E): CB 30.673 30.673 31.082 -0.409 RESID 366 (E): H 7.940 7.940 8.075 -0.135 RESID 367 (N): N 118.676 118.676 120.409 -1.733 RESID 367 (N): HA 4.611 4.611 4.383 0.228 RESID 367 (N): CA 54.081 54.081 54.348 -0.267 RESID 367 (N): CB 37.313 37.313 38.615 -1.302 RESID 367 (N): H 9.339 9.339 8.880 0.459 RESID 368 (V): N 115.643 115.643 119.075 -3.432 RESID 368 (V): HA 5.119 5.119 4.193 0.926 RESID 368 (V): CA 60.907 60.907 62.434 -1.527 RESID 368 (V): CB 33.792 33.792 32.629 1.163 RESID 368 (V): H 7.280 7.280 7.350 -0.070 RESID 369 (V): N 121.508 121.508 120.112 1.396 RESID 369 (V): HA 4.349 4.349 3.830 0.519 RESID 369 (V): CA 59.471 59.471 59.277 0.194 RESID 369 (V): CB 35.682 35.682 35.451 0.231 RESID 369 (V): H 8.851 8.851 7.685 1.166 RESID 370 (G): N 105.193 105.193 108.271 -3.078 RESID 370 (G): CA 43.535 43.535 43.527 0.008 RESID 370 (G): H 7.294 7.294 7.726 -0.432 RESID 371 (G): N 104.801 104.801 108.940 -4.139 RESID 371 (G): CA 47.011 47.011 44.705 2.306 RESID 371 (G): H 8.546 8.546 7.891 0.655 RESID 372 (G): N 106.869 106.869 108.534 -1.665 RESID 372 (G): CA 44.434 44.434 44.254 0.180 RESID 372 (G): H 9.196 9.196 8.000 1.196 RESID 373 (E): N 117.923 117.923 118.906 -0.983 RESID 373 (E): HA 4.499 4.499 4.172 0.327 RESID 373 (E): CA 55.544 55.544 56.194 -0.651 RESID 373 (E): CB 31.018 31.018 30.582 0.436 RESID 373 (E): H 8.384 8.384 8.499 -0.115 RESID 374 (R): N 120.877 120.877 120.193 0.684 RESID 374 (R): HA 1.388 1.388 3.131 -1.743 RESID 374 (R): CA 57.419 57.419 55.514 1.905 RESID 374 (R): CB 30.109 30.109 28.779 1.331 RESID 374 (R): H 8.280 8.280 8.380 -0.100 RESID 375 (N): N 122.499 122.499 120.190 2.309 RESID 375 (N): HA 4.773 4.773 4.813 -0.040 RESID 375 (N): CA 53.010 53.010 51.918 1.092 RESID 375 (N): CB 39.421 39.421 41.412 -1.991 RESID 375 (N): H 7.401 7.401 7.722 -0.321 RESID 376 (R): N 115.074 115.074 117.509 -2.435 RESID 376 (R): HA 4.468 4.468 4.408 0.060 RESID 376 (R): CA 58.536 58.536 56.356 2.180 RESID 376 (R): CB 29.990 29.990 27.893 2.097 RESID 376 (R): H 8.345 8.345 9.046 -0.701 RESID 377 (L): N 121.453 121.453 122.119 -0.666 RESID 377 (L): HA 5.292 5.292 4.859 0.433 RESID 377 (L): CA 54.172 54.172 54.057 0.115 RESID 377 (L): CB 44.954 44.954 44.962 -0.008 RESID 377 (L): H 7.998 7.998 8.080 -0.082 RESID 378 (I): N 125.635 125.635 127.735 -2.100 RESID 378 (I): HA 5.020 5.020 4.799 0.221 RESID 378 (I): CA 57.333 57.333 58.506 -1.173 RESID 378 (I): CB 39.954 39.954 39.515 0.439 RESID 378 (I): H 9.929 9.929 9.170 0.759 RESID 379 (Y): N 127.743 127.743 129.922 -2.179 RESID 379 (Y): HA 4.888 4.888 4.901 -0.013 RESID 379 (Y): CA 57.413 57.413 57.054 0.359 RESID 379 (Y): CB 41.857 41.857 40.371 1.486 RESID 379 (Y): H 9.537 9.537 9.329 0.208 RESID 380 (C): N 127.976 127.976 128.702 -0.726 RESID 380 (C): HA 5.714 5.714 5.621 0.093 RESID 380 (C): CA 55.928 55.928 55.511 0.417 RESID 380 (C): CB 29.477 29.477 30.529 -1.052 RESID 380 (C): H 8.654 8.654 8.750 -0.096 RESID 381 (S): N 121.855 121.855 121.027 0.828 RESID 381 (S): HA 5.571 5.571 5.221 0.350 RESID 381 (S): CA 56.598 56.598 57.186 -0.588 RESID 381 (S): CB 66.425 66.425 66.487 -0.062 RESID 381 (S): H 9.601 9.601 9.182 0.419 RESID 382 (N): N 115.900 115.900 117.303 -1.403 RESID 382 (N): HA 4.615 4.615 4.457 0.158 RESID 382 (N): CA 54.087 54.087 54.302 -0.215 RESID 382 (N): CB 38.633 38.633 38.082 0.551 RESID 382 (N): H 8.339 8.339 8.613 -0.274 RESID 383 (L): N 115.831 115.831 120.168 -4.337 RESID 383 (L): HA 4.459 4.459 4.477 -0.018 RESID 383 (L): CA 54.323 54.323 54.448 -0.125 RESID 383 (L): CB 41.547 41.547 41.840 -0.293 RESID 383 (L): H 9.077 9.077 7.751 1.326 RESID 384 (P): HA 4.724 4.724 4.542 0.182 RESID 384 (P): CA 63.157 63.157 62.552 0.605 RESID 384 (P): CB 31.730 31.730 32.685 -0.955 RESID 385 (F): N 126.487 126.487 120.868 5.619 RESID 385 (F): HA 4.720 4.720 4.384 0.336 RESID 385 (F): CA 59.433 59.433 59.417 0.016 RESID 385 (F): CB 37.446 37.446 38.994 -1.548 RESID 385 (F): H 9.537 9.537 8.727 0.810 RESID 386 (S): N 111.529 111.529 112.763 -1.234 RESID 386 (S): HA 4.583 4.583 4.538 0.045 RESID 386 (S): CA 58.530 58.530 57.981 0.549 RESID 386 (S): CB 63.170 63.170 63.185 -0.015 RESID 386 (S): H 8.155 8.155 7.849 0.306 RESID 387 (T): N 120.174 120.174 118.296 1.878 RESID 387 (T): HA 4.219 4.219 4.375 -0.156 RESID 387 (T): CA 65.865 65.865 63.954 1.911 RESID 387 (T): CB 69.511 69.511 69.847 -0.336 RESID 387 (T): H 7.749 7.749 7.519 0.230 RESID 388 (A): N 131.537 131.537 125.895 5.642 RESID 388 (A): HA 5.097 5.097 4.721 0.376 RESID 388 (A): CA 50.214 50.214 50.777 -0.563 RESID 388 (A): CB 21.623 21.623 21.833 -0.210 RESID 388 (A): H 9.811 9.811 8.551 1.260 RESID 389 (K): N 123.180 123.180 122.329 0.851 RESID 389 (K): HA 4.046 4.046 4.003 0.043 RESID 389 (K): CA 61.414 61.414 59.721 1.693 RESID 389 (K): CB 32.481 32.481 32.605 -0.124 RESID 389 (K): H 9.292 9.292 9.015 0.277 RESID 390 (S): N 111.090 111.090 112.914 -1.824 RESID 390 (S): HA 4.451 4.451 4.281 0.170 RESID 390 (S): CA 61.697 61.697 61.075 0.622 RESID 390 (S): CB 61.736 61.736 62.658 -0.922 RESID 390 (S): H 8.803 8.803 8.502 0.301 RESID 391 (D): N 120.920 120.920 122.873 -1.953 RESID 391 (D): HA 4.720 4.720 4.548 0.172 RESID 391 (D): CA 57.324 57.324 57.223 0.101 RESID 391 (D): CB 41.457 41.457 41.133 0.324 RESID 391 (D): H 7.309 7.309 7.734 -0.425 RESID 392 (L): N 118.028 118.028 122.024 -3.996 RESID 392 (L): HA 4.229 4.229 4.124 0.105 RESID 392 (L): CA 57.555 57.555 58.295 -0.741 RESID 392 (L): CB 42.327 42.327 42.218 0.109 RESID 392 (L): H 8.117 8.117 8.414 -0.297 RESID 393 (Y): N 118.029 118.029 118.833 -0.804 RESID 393 (Y): HA 3.983 3.983 3.999 -0.016 RESID 393 (Y): CA 64.047 64.047 62.712 1.335 RESID 393 (Y): CB 38.014 38.014 38.198 -0.184 RESID 393 (Y): H 7.979 7.979 8.579 -0.600 RESID 394 (D): N 117.161 117.161 119.074 -1.913 RESID 394 (D): HA 4.564 4.564 4.364 0.200 RESID 394 (D): CA 57.607 57.607 57.244 0.363 RESID 394 (D): CB 40.619 40.619 40.930 -0.311 RESID 394 (D): H 8.104 8.104 7.755 0.349 RESID 395 (L): N 117.683 117.683 120.449 -2.766 RESID 395 (L): HA 4.363 4.363 3.853 0.510 RESID 395 (L): CA 57.470 57.470 57.918 -0.448 RESID 395 (L): CB 42.586 42.586 41.795 0.790 RESID 395 (L): H 7.967 7.967 8.056 -0.089 RESID 396 (F): N 116.010 116.010 115.865 0.145 RESID 396 (F): HA 4.223 4.223 4.544 -0.321 RESID 396 (F): CA 63.243 63.243 59.950 3.292 RESID 396 (F): CB 37.506 37.506 38.741 -1.235 RESID 396 (F): H 8.825 8.825 8.181 0.644 RESID 397 (E): N 120.436 120.436 119.266 1.170 RESID 397 (E): HA 5.502 5.502 4.147 1.355 RESID 397 (E): CA 58.463 58.463 59.264 -0.800 RESID 397 (E): CB 28.981 28.981 29.012 -0.031 RESID 397 (E): H 9.212 9.212 8.181 1.031 RESID 398 (T): N 109.592 109.592 111.942 -2.350 RESID 398 (T): HA 4.338 4.338 4.091 0.247 RESID 398 (T): CA 64.804 64.804 64.527 0.277 RESID 398 (T): CB 69.590 69.590 68.540 1.050 RESID 398 (T): H 7.480 7.480 7.479 0.001 RESID 399 (I): N 119.695 119.695 120.061 -0.366 RESID 399 (I): HA 4.134 4.134 3.840 0.294 RESID 399 (I): CA 60.923 60.923 62.853 -1.930 RESID 399 (I): CB 37.587 37.587 38.409 -0.822 RESID 399 (I): H 7.296 7.296 7.609 -0.313 RESID 400 (G): N 104.024 104.024 104.389 -0.365 RESID 400 (G): CA 44.798 44.798 45.011 -0.213 RESID 400 (G): H 7.314 7.314 7.547 -0.233 RESID 401 (K): N 117.442 117.442 121.160 -3.718 RESID 401 (K): HA 4.494 4.494 4.808 -0.314 RESID 401 (K): CA 58.091 58.091 56.627 1.464 RESID 401 (K): CB 33.144 33.144 35.635 -2.491 RESID 401 (K): H 8.481 8.481 7.889 0.592 RESID 402 (V): N 129.759 129.759 121.550 8.209 RESID 402 (V): HA 4.204 4.204 4.428 -0.224 RESID 402 (V): CA 61.597 61.597 60.921 0.676 RESID 402 (V): CB 34.120 34.120 34.697 -0.577 RESID 402 (V): H 9.525 9.525 9.292 0.233 RESID 403 (N): N 125.421 125.421 122.971 2.450 RESID 403 (N): HA 4.950 4.950 4.912 0.038 RESID 403 (N): CA 54.198 54.198 53.779 0.419 RESID 403 (N): CB 39.398 39.398 40.702 -1.304 RESID 403 (N): H 9.127 9.127 8.796 0.331 RESID 404 (N): N 114.950 114.950 119.503 -4.553 RESID 404 (N): HA 4.935 4.935 4.847 0.088 RESID 404 (N): CA 52.914 52.914 53.041 -0.127 RESID 404 (N): CB 42.671 42.671 39.592 3.079 RESID 404 (N): H 7.571 7.571 7.385 0.186 RESID 405 (A): N 125.156 125.156 126.969 -1.813 RESID 405 (A): HA 5.218 5.218 5.323 -0.105 RESID 405 (A): CA 51.957 51.957 50.714 1.243 RESID 405 (A): CB 21.305 21.305 21.924 -0.619 RESID 405 (A): H 8.214 8.214 7.787 0.427 RESID 406 (E): N 117.348 117.348 121.386 -4.038 RESID 406 (E): HA 4.941 4.941 4.565 0.376 RESID 406 (E): CA 54.067 54.067 56.053 -1.986 RESID 406 (E): CB 35.532 35.532 33.482 2.050 RESID 406 (E): H 8.524 8.524 9.221 -0.697 RESID 407 (L): N 121.658 121.658 124.362 -2.704 RESID 407 (L): HA 4.787 4.787 4.735 0.052 RESID 407 (L): CA 54.610 54.610 53.707 0.903 RESID 407 (L): CB 43.028 43.028 43.867 -0.839 RESID 407 (L): H 9.193 9.193 8.600 0.593 RESID 408 (R): N 120.236 120.236 124.204 -3.968 RESID 408 (R): HA 4.692 4.692 4.193 0.499 RESID 408 (R): CA 55.373 55.373 55.847 -0.474 RESID 408 (R): CB 31.488 31.488 31.220 0.268 RESID 408 (R): H 8.543 8.543 8.427 0.116 RESID 409 (Y): N 129.582 129.582 124.437 5.145 RESID 409 (Y): HA 5.357 5.357 5.255 0.102 RESID 409 (Y): CA 57.021 57.021 55.222 1.799 RESID 409 (Y): CB 41.020 41.020 39.534 1.486 RESID 409 (Y): H 9.225 9.225 8.359 0.866 RESID 410 (D): N 121.492 121.492 121.469 0.023 RESID 410 (D): HA 4.879 4.879 4.724 0.155 RESID 410 (D): CA 52.763 52.763 55.056 -2.293 RESID 410 (D): CB 41.036 41.036 41.484 -0.449 RESID 410 (D): H 9.465 9.465 8.501 0.964 RESID 411 (S): N 112.941 112.941 115.047 -2.106 RESID 411 (S): HA 4.466 4.466 4.439 0.027 RESID 411 (S): CA 61.313 61.313 60.056 1.257 RESID 411 (S): CB 62.961 62.961 63.514 -0.553 RESID 411 (S): H 8.707 8.707 8.632 0.075 RESID 412 (K): N 120.869 120.869 118.580 2.289 RESID 412 (K): HA 4.784 4.784 4.476 0.308 RESID 412 (K): CA 55.545 55.545 56.602 -1.057 RESID 412 (K): CB 32.453 32.453 33.770 -1.317 RESID 412 (K): H 8.522 8.522 8.171 0.351 RESID 413 (G): N 109.362 109.362 107.067 2.295 RESID 413 (G): CA 45.595 45.595 44.904 0.691 RESID 413 (G): H 8.530 8.530 7.790 0.740 RESID 414 (A): N 126.379 126.379 125.281 1.098 RESID 414 (A): HA 5.094 5.094 4.491 0.603 RESID 414 (A): CA 50.147 50.147 49.682 0.465 RESID 414 (A): CB 18.468 18.468 19.636 -1.168 RESID 414 (A): H 8.973 8.973 7.837 1.136 RESID 415 (P): HA 4.612 4.612 4.795 -0.183 RESID 415 (P): CA 63.235 63.235 62.204 1.031 RESID 415 (P): CB 33.214 33.214 31.459 1.754 RESID 416 (T): N 105.947 105.947 117.286 -11.339 RESID 416 (T): HA 4.626 4.626 4.088 0.538 RESID 416 (T): CA 61.766 61.766 63.477 -1.711 RESID 416 (T): CB 72.228 72.228 68.748 3.480 RESID 416 (T): H 8.057 8.057 8.875 -0.818 RESID 417 (G): N 113.129 113.129 109.081 4.048 RESID 417 (G): CA 46.439 46.439 44.895 1.544 RESID 417 (G): H 8.619 8.619 8.415 0.204 RESID 418 (I): N 119.665 119.665 120.526 -0.861 RESID 418 (I): HA 5.250 5.250 4.821 0.429 RESID 418 (I): CA 59.271 59.271 59.857 -0.586 RESID 418 (I): CB 40.316 40.316 41.691 -1.375 RESID 418 (I): H 7.655 7.655 7.504 0.151 RESID 419 (A): N 126.865 126.865 127.642 -0.777 RESID 419 (A): HA 5.195 5.195 5.305 -0.110 RESID 419 (A): CA 50.233 50.233 50.340 -0.107 RESID 419 (A): CB 25.826 25.826 23.132 2.694 RESID 419 (A): H 9.351 9.351 8.852 0.499 RESID 420 (V): N 117.478 117.478 118.942 -1.464 RESID 420 (V): HA 4.964 4.964 4.866 0.098 RESID 420 (V): CA 60.912 60.912 61.223 -0.311 RESID 420 (V): CB 34.342 34.342 36.073 -1.731 RESID 420 (V): H 8.341 8.341 8.938 -0.597 RESID 421 (V): N 126.379 126.379 125.776 0.603 RESID 421 (V): HA 4.453 4.453 4.301 0.152 RESID 421 (V): CA 61.204 61.204 60.751 0.453 RESID 421 (V): CB 35.675 35.675 35.038 0.637 RESID 421 (V): H 8.965 8.965 9.046 -0.081 RESID 422 (E): N 127.424 127.424 127.732 -0.308 RESID 422 (E): HA 5.155 5.155 4.940 0.215 RESID 422 (E): CA 54.843 54.843 54.698 0.145 RESID 422 (E): CB 33.800 33.800 31.785 2.014 RESID 422 (E): H 9.421 9.421 8.911 0.510 RESID 423 (Y): N 128.132 128.132 126.754 1.378 RESID 423 (Y): HA 4.901 4.901 4.522 0.379 RESID 423 (Y): CA 61.370 61.370 59.241 2.129 RESID 423 (Y): CB 39.371 39.371 39.410 -0.039 RESID 423 (Y): H 8.849 8.849 8.392 0.457 RESID 424 (D): N 119.634 119.634 119.873 -0.239 RESID 424 (D): HA 4.773 4.773 4.495 0.278 RESID 424 (D): CA 57.439 57.439 56.042 1.397 RESID 424 (D): CB 42.747 42.747 41.592 1.155 RESID 424 (D): H 8.220 8.220 8.798 -0.578 RESID 425 (N): N 115.552 115.552 115.828 -0.276 RESID 425 (N): HA 5.258 5.258 4.795 0.463 RESID 425 (N): CA 51.376 51.376 52.575 -1.199 RESID 425 (N): CB 41.034 41.034 40.732 0.302 RESID 425 (N): H 9.411 9.411 7.817 1.594 RESID 426 (V): N 126.520 126.520 126.038 0.482 RESID 426 (V): HA 3.917 3.917 3.869 0.048 RESID 426 (V): CA 65.190 65.190 64.641 0.549 RESID 426 (V): CB 31.822 31.822 32.413 -0.591 RESID 426 (V): H 9.154 9.154 8.619 0.535 RESID 427 (D): N 120.717 120.717 120.009 0.708 RESID 427 (D): HA 4.578 4.578 4.375 0.203 RESID 427 (D): CA 57.344 57.344 57.516 -0.172 RESID 427 (D): CB 40.033 40.033 40.879 -0.846 RESID 427 (D): H 8.305 8.305 8.618 -0.313 RESID 428 (D): N 117.482 117.482 119.804 -2.322 RESID 428 (D): HA 4.462 4.462 4.222 0.240 RESID 428 (D): CA 56.490 56.490 56.836 -0.346 RESID 428 (D): CB 40.053 40.053 40.452 -0.399 RESID 428 (D): H 7.600 7.600 7.909 -0.309 RESID 429 (A): N 123.645 123.645 122.829 0.816 RESID 429 (A): HA 3.854 3.854 3.707 0.147 RESID 429 (A): CA 55.884 55.884 55.200 0.683 RESID 429 (A): CB 18.426 18.426 18.419 0.007 RESID 429 (A): H 7.153 7.153 7.398 -0.245 RESID 430 (D): N 115.821 115.821 118.600 -2.779 RESID 430 (D): HA 4.478 4.478 4.452 0.026 RESID 430 (D): CA 57.568 57.568 56.986 0.582 RESID 430 (D): CB 40.307 40.307 41.059 -0.752 RESID 430 (D): H 8.029 8.029 7.705 0.324 RESID 431 (V): N 120.911 120.911 118.837 2.074 RESID 431 (V): HA 3.861 3.861 3.714 0.147 RESID 431 (V): CA 65.987 65.987 66.179 -0.192 RESID 431 (V): CB 31.505 31.505 31.914 -0.409 RESID 431 (V): H 7.509 7.509 7.940 -0.431 RESID 432 (C): N 121.808 121.808 119.742 2.066 RESID 432 (C): HA 3.953 3.953 3.983 -0.030 RESID 432 (C): CA 63.307 63.307 63.435 -0.128 RESID 432 (C): CB 26.151 26.151 27.360 -1.209 RESID 432 (C): H 8.601 8.601 7.910 0.691 RESID 433 (I): N 117.428 117.428 116.416 1.012 RESID 433 (I): HA 3.576 3.576 3.838 -0.262 RESID 433 (I): CA 65.891 65.891 63.904 1.987 RESID 433 (I): CB 38.339 38.339 37.523 0.816 RESID 433 (I): H 7.724 7.724 8.012 -0.288 RESID 434 (E): N 117.961 117.961 115.782 2.179 RESID 434 (E): HA 4.196 4.196 4.522 -0.326 RESID 434 (E): CA 59.655 59.655 56.222 3.433 RESID 434 (E): CB 30.386 30.386 30.488 -0.102 RESID 434 (E): H 7.663 7.663 7.635 0.028 RESID 435 (R): N 114.681 114.681 118.606 -3.925 RESID 435 (R): HA 4.510 4.510 4.490 0.020 RESID 435 (R): CA 58.258 58.258 57.147 1.111 RESID 435 (R): CB 31.932 31.932 31.938 -0.006 RESID 435 (R): H 9.001 9.001 7.955 1.046 RESID 436 (L): N 115.828 115.828 119.294 -3.466 RESID 436 (L): HA 4.808 4.808 4.235 0.573 RESID 436 (L): CA 54.863 54.863 56.076 -1.213 RESID 436 (L): CB 43.002 43.002 42.174 0.828 RESID 436 (L): H 9.081 9.081 8.132 0.949 RESID 437 (N): N 117.474 117.474 116.393 1.081 RESID 437 (N): HA 4.795 4.795 4.643 0.152 RESID 437 (N): CA 56.019 56.019 54.221 1.798 RESID 437 (N): CB 38.676 38.676 38.005 0.671 RESID 437 (N): H 7.877 7.877 7.918 -0.041 RESID 438 (N): N 122.633 122.633 114.084 8.549 RESID 438 (N): HA 4.594 4.594 4.734 -0.140 RESID 438 (N): CA 55.766 55.766 53.245 2.521 RESID 438 (N): CB 38.424 38.424 40.995 -2.571 RESID 438 (N): H 9.348 9.348 7.934 1.414 RESID 439 (Y): N 121.536 121.536 122.181 -0.645 RESID 439 (Y): HA 4.598 4.598 4.647 -0.049 RESID 439 (Y): CA 58.010 58.010 57.102 0.908 RESID 439 (Y): CB 40.883 40.883 40.687 0.196 RESID 439 (Y): H 8.130 8.130 7.670 0.460 RESID 440 (N): N 126.630 126.630 127.126 -0.496 RESID 440 (N): HA 5.138 5.138 4.682 0.456 RESID 440 (N): CA 53.649 53.649 53.835 -0.186 RESID 440 (N): CB 39.446 39.446 38.584 0.862 RESID 440 (N): H 8.066 8.066 8.380 -0.314 RESID 441 (Y): N 129.758 129.758 126.781 2.977 RESID 441 (Y): HA 4.944 4.944 4.570 0.374 RESID 441 (Y): CA 55.910 55.910 57.366 -1.456 RESID 441 (Y): CB 41.290 41.290 41.343 -0.053 RESID 441 (Y): H 9.249 9.249 8.580 0.669 RESID 442 (G): N 114.955 114.955 115.923 -0.968 RESID 442 (G): CA 46.869 46.869 45.102 1.767 RESID 442 (G): H 8.736 8.736 8.606 0.130 RESID 443 (G): N 103.860 103.860 106.424 -2.564 RESID 443 (G): CA 45.179 45.179 44.581 0.598 RESID 443 (G): H 7.790 7.790 8.096 -0.306 RESID 444 (C): N 120.702 120.702 119.179 1.523 RESID 444 (C): HA 4.711 4.711 4.630 0.081 RESID 444 (C): CA 58.227 58.227 56.801 1.426 RESID 444 (C): CB 31.053 31.053 29.553 1.500 RESID 444 (C): H 7.768 7.768 7.698 0.070 RESID 445 (D): N 122.912 122.912 128.116 -5.204 RESID 445 (D): HA 5.079 5.079 4.768 0.311 RESID 445 (D): CA 53.795 53.795 55.658 -1.863 RESID 445 (D): CB 40.366 40.366 40.925 -0.559 RESID 445 (D): H 8.674 8.674 8.523 0.151 RESID 446 (L): N 127.057 127.057 126.596 0.461 RESID 446 (L): HA 4.580 4.580 4.157 0.423 RESID 446 (L): CA 56.412 56.412 55.729 0.683 RESID 446 (L): CB 42.372 42.372 42.819 -0.447 RESID 446 (L): H 9.273 9.273 8.123 1.150 RESID 447 (D): N 122.705 122.705 121.370 1.335 RESID 447 (D): HA 5.476 5.476 5.078 0.398 RESID 447 (D): CA 53.132 53.132 53.678 -0.546 RESID 447 (D): CB 42.474 42.474 44.215 -1.741 RESID 447 (D): H 8.425 8.425 8.448 -0.023 RESID 448 (I): N 126.467 126.467 125.806 0.661 RESID 448 (I): HA 5.454 5.454 5.183 0.271 RESID 448 (I): CA 59.710 59.710 59.060 0.650 RESID 448 (I): CB 41.026 41.026 41.039 -0.013 RESID 448 (I): H 8.872 8.872 9.044 -0.172 RESID 449 (S): N 120.237 120.237 118.790 1.447 RESID 449 (S): HA 4.684 4.684 4.651 0.033 RESID 449 (S): CA 57.284 57.284 56.001 1.283 RESID 449 (S): CB 65.778 65.778 65.478 0.300 RESID 449 (S): H 9.180 9.180 9.060 0.120 RESID 450 (Y): N 117.928 117.928 121.503 -3.575 RESID 450 (Y): HA 5.060 5.060 4.775 0.285 RESID 450 (Y): CA 59.237 59.237 60.058 -0.821 RESID 450 (Y): CB 38.449 38.449 38.682 -0.233 RESID 450 (Y): H 8.369 8.369 8.797 -0.428 RESID 451 (A): N 123.741 123.741 125.630 -1.889 RESID 451 (A): HA 4.974 4.974 4.776 0.198 RESID 451 (A): CA 51.045 51.045 51.424 -0.379 RESID 451 (A): CB 20.806 20.806 19.901 0.905 RESID 451 (A): H 9.552 9.552 8.809 0.743 RESID 452 (K): N 121.891 121.891 120.367 1.524 RESID 452 (K): HA 4.679 4.679 4.536 0.143 RESID 452 (K): CA 55.081 55.081 55.146 -0.065 RESID 452 (K): CB 35.660 35.660 32.718 2.942 RESID 452 (K): H 9.301 9.301 8.110 1.191 RESID 453 (R): N 125.493 125.493 121.917 3.576 RESID 453 (R): HA 4.841 4.841 4.225 0.616 RESID 453 (R): CA 56.649 56.649 56.707 -0.058 RESID 453 (R): CB 30.144 30.144 29.974 0.170 RESID 453 (R): H 8.783 8.783 7.838 0.945 N HA C CA CB H RESID 357 (V): 1.718 0.192 ----- -0.041 0.333 0.121 RESID 358 (N): 2.022 0.035 ----- 1.157 -2.753 0.312 RESID 359 (E): 1.581 0.346 ----- -0.681 0.591 -0.080 RESID 360 (E): 0.708 0.202 ----- 0.448 0.586 -0.172 RESID 361 (A): 1.706 0.398 ----- 0.613 0.371 0.706 RESID 362 (R): 2.061 0.187 ----- 1.601 0.331 0.755 RESID 363 (K): -0.920 0.269 ----- -0.862 0.440 0.216 RESID 364 (F): 2.114 0.297 ----- 1.816 0.853 0.073 RESID 365 (T): -6.584 0.052 ----- -0.090 -0.117 -0.188 RESID 366 (E): 1.897 0.072 ----- 0.817 -0.409 -0.135 RESID 367 (N): -1.733 0.228 ----- -0.267 -1.302 0.459 RESID 368 (V): -3.432 0.926 ----- -1.527 1.163 -0.070 RESID 369 (V): 1.396 0.519 ----- 0.194 0.231 1.166 RESID 370 (G): -3.078 ----- ----- 0.008 ----- -0.432 RESID 371 (G): -4.139 ----- ----- 2.306 ----- 0.655 RESID 372 (G): -1.665 ----- ----- 0.180 ----- 1.196 RESID 373 (E): -0.983 0.327 ----- -0.651 0.436 -0.115 RESID 374 (R): 0.684 -1.743 ----- 1.905 1.331 -0.100 RESID 375 (N): 2.309 -0.040 ----- 1.092 -1.991 -0.321 RESID 376 (R): -2.435 0.060 ----- 2.180 2.097 -0.701 RESID 377 (L): -0.666 0.433 ----- 0.115 -0.008 -0.082 RESID 378 (I): -2.100 0.221 ----- -1.173 0.439 0.759 RESID 379 (Y): -2.179 -0.013 ----- 0.359 1.486 0.208 RESID 380 (C): -0.726 0.093 ----- 0.417 -1.052 -0.096 RESID 381 (S): 0.828 0.350 ----- -0.588 -0.062 0.419 RESID 382 (N): -1.403 0.158 ----- -0.215 0.551 -0.274 RESID 383 (L): -4.337 -0.018 ----- -0.125 -0.293 1.326 RESID 384 (P): ----- 0.182 ----- 0.605 -0.955 ----- RESID 385 (F): 5.619 0.336 ----- 0.016 -1.548 0.810 RESID 386 (S): -1.234 0.045 ----- 0.549 -0.015 0.306 RESID 387 (T): 1.878 -0.156 ----- 1.911 -0.336 0.230 RESID 388 (A): 5.642 0.376 ----- -0.563 -0.210 1.260 RESID 389 (K): 0.851 0.043 ----- 1.693 -0.124 0.277 RESID 390 (S): -1.824 0.170 ----- 0.622 -0.922 0.301 RESID 391 (D): -1.953 0.172 ----- 0.101 0.324 -0.425 RESID 392 (L): -3.996 0.105 ----- -0.741 0.109 -0.297 RESID 393 (Y): -0.804 -0.016 ----- 1.335 -0.184 -0.600 RESID 394 (D): -1.913 0.200 ----- 0.363 -0.311 0.349 RESID 395 (L): -2.766 0.510 ----- -0.448 0.790 -0.089 RESID 396 (F): 0.145 -0.321 ----- 3.292 -1.235 0.644 RESID 397 (E): 1.170 1.355 ----- -0.800 -0.031 1.031 RESID 398 (T): -2.350 0.247 ----- 0.277 1.050 0.001 RESID 399 (I): -0.366 0.294 ----- -1.930 -0.822 -0.313 RESID 400 (G): -0.365 ----- ----- -0.213 ----- -0.233 RESID 401 (K): -3.718 -0.314 ----- 1.464 -2.491 0.592 RESID 402 (V): 8.209 -0.224 ----- 0.676 -0.577 0.233 RESID 403 (N): 2.450 0.038 ----- 0.419 -1.304 0.331 RESID 404 (N): -4.553 0.088 ----- -0.127 3.079 0.186 RESID 405 (A): -1.813 -0.105 ----- 1.243 -0.619 0.427 RESID 406 (E): -4.038 0.376 ----- -1.986 2.050 -0.697 RESID 407 (L): -2.704 0.052 ----- 0.903 -0.839 0.593 RESID 408 (R): -3.968 0.499 ----- -0.474 0.268 0.116 RESID 409 (Y): 5.145 0.102 ----- 1.799 1.486 0.866 RESID 410 (D): 0.023 0.155 ----- -2.293 -0.449 0.964 RESID 411 (S): -2.106 0.027 ----- 1.257 -0.553 0.075 RESID 412 (K): 2.289 0.308 ----- -1.057 -1.317 0.351 RESID 413 (G): 2.295 ----- ----- 0.691 ----- 0.740 RESID 414 (A): 1.098 0.603 ----- 0.465 -1.168 1.136 RESID 415 (P): ----- -0.183 ----- 1.031 1.754 ----- RESID 416 (T): -11.339 0.538 ----- -1.711 3.480 -0.818 RESID 417 (G): 4.048 ----- ----- 1.544 ----- 0.204 RESID 418 (I): -0.861 0.429 ----- -0.586 -1.375 0.151 RESID 419 (A): -0.777 -0.110 ----- -0.107 2.694 0.499 RESID 420 (V): -1.464 0.098 ----- -0.311 -1.731 -0.597 RESID 421 (V): 0.603 0.152 ----- 0.453 0.637 -0.081 RESID 422 (E): -0.308 0.215 ----- 0.145 2.014 0.510 RESID 423 (Y): 1.378 0.379 ----- 2.129 -0.039 0.457 RESID 424 (D): -0.239 0.278 ----- 1.397 1.155 -0.578 RESID 425 (N): -0.276 0.463 ----- -1.199 0.302 1.594 RESID 426 (V): 0.482 0.048 ----- 0.549 -0.591 0.535 RESID 427 (D): 0.708 0.203 ----- -0.172 -0.846 -0.313 RESID 428 (D): -2.322 0.240 ----- -0.346 -0.399 -0.309 RESID 429 (A): 0.816 0.147 ----- 0.683 0.007 -0.245 RESID 430 (D): -2.779 0.026 ----- 0.582 -0.752 0.324 RESID 431 (V): 2.074 0.147 ----- -0.192 -0.409 -0.431 RESID 432 (C): 2.066 -0.030 ----- -0.128 -1.209 0.691 RESID 433 (I): 1.012 -0.262 ----- 1.987 0.816 -0.288 RESID 434 (E): 2.179 -0.326 ----- 3.433 -0.102 0.028 RESID 435 (R): -3.925 0.020 ----- 1.111 -0.006 1.046 RESID 436 (L): -3.466 0.573 ----- -1.213 0.828 0.949 RESID 437 (N): 1.081 0.152 ----- 1.798 0.671 -0.041 RESID 438 (N): 8.549 -0.140 ----- 2.521 -2.571 1.414 RESID 439 (Y): -0.645 -0.049 ----- 0.908 0.196 0.460 RESID 440 (N): -0.496 0.456 ----- -0.186 0.862 -0.314 RESID 441 (Y): 2.977 0.374 ----- -1.456 -0.053 0.669 RESID 442 (G): -0.968 ----- ----- 1.767 ----- 0.130 RESID 443 (G): -2.564 ----- ----- 0.598 ----- -0.306 RESID 444 (C): 1.523 0.081 ----- 1.426 1.500 0.070 RESID 445 (D): -5.204 0.311 ----- -1.863 -0.559 0.151 RESID 446 (L): 0.461 0.423 ----- 0.683 -0.447 1.150 RESID 447 (D): 1.335 0.398 ----- -0.546 -1.741 -0.023 RESID 448 (I): 0.661 0.271 ----- 0.650 -0.013 -0.172 RESID 449 (S): 1.447 0.033 ----- 1.283 0.300 0.120 RESID 450 (Y): -3.575 0.285 ----- -0.821 -0.233 -0.428 RESID 451 (A): -1.889 0.198 ----- -0.379 0.905 0.743 RESID 452 (K): 1.524 0.143 ----- -0.065 2.942 1.191 RESID 453 (R): 3.576 0.616 ----- -0.058 0.170 0.945 DATA CS_STAT_INFO N RMS: 2.953 ppm Count: 95 Average Difference: 0.270 +/- 2.956 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 106 Average Difference: -0.188 +/- 0.338 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: 1.183 ppm Count: 98 Average Difference: -0.349 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 90 Average Difference: -0.049 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 95 Average Difference: -0.251 +/- 0.544 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.431 0.339 RESID 356 (S): CA 58.321 58.321 58.683 -0.362 RESID 356 (S): CB 64.174 64.174 63.683 0.491 RESID 357 (V): N 121.456 121.456 117.716 3.740 RESID 357 (V): HA 4.324 4.324 4.287 0.037 RESID 357 (V): CA 62.889 62.889 61.853 1.036 RESID 357 (V): CB 32.930 32.930 34.531 -1.601 RESID 357 (V): H 8.587 8.587 7.614 0.973 RESID 358 (N): N 121.843 121.843 121.695 0.148 RESID 358 (N): HA 4.936 4.936 4.939 -0.003 RESID 358 (N): CA 53.511 53.511 52.645 0.866 RESID 358 (N): CB 38.739 38.739 40.803 -2.064 RESID 358 (N): H 8.707 8.707 8.028 0.679 RESID 359 (E): N 122.284 122.284 118.524 3.760 RESID 359 (E): HA 4.379 4.379 4.056 0.323 RESID 359 (E): CA 58.808 58.808 58.422 0.386 RESID 359 (E): CB 30.002 30.002 29.646 0.356 RESID 359 (E): H 8.757 8.757 8.791 -0.034 RESID 360 (E): N 119.821 119.821 121.248 -1.427 RESID 360 (E): HA 4.317 4.317 4.140 0.177 RESID 360 (E): CA 59.132 59.132 58.552 0.580 RESID 360 (E): CB 29.336 29.336 29.347 -0.011 RESID 360 (E): H 8.696 8.696 8.537 0.159 RESID 361 (A): N 123.471 123.471 121.596 1.875 RESID 361 (A): HA 4.410 4.410 4.102 0.308 RESID 361 (A): CA 54.949 54.949 54.798 0.151 RESID 361 (A): CB 18.709 18.709 18.293 0.416 RESID 361 (A): H 8.283 8.283 8.637 -0.354 RESID 362 (R): N 119.019 119.019 116.764 2.255 RESID 362 (R): HA 4.376 4.376 4.076 0.300 RESID 362 (R): CA 58.806 58.806 58.758 0.048 RESID 362 (R): CB 30.231 30.231 29.592 0.639 RESID 362 (R): H 8.237 8.237 7.627 0.610 RESID 363 (K): N 118.549 118.549 119.187 -0.638 RESID 363 (K): HA 4.317 4.317 4.130 0.187 RESID 363 (K): CA 58.595 58.595 58.804 -0.209 RESID 363 (K): CB 32.524 32.524 31.653 0.871 RESID 363 (K): H 8.429 8.429 7.787 0.642 RESID 364 (F): N 119.023 119.023 117.029 1.994 RESID 364 (F): HA 4.598 4.598 4.312 0.286 RESID 364 (F): CA 61.240 61.240 59.524 1.716 RESID 364 (F): CB 40.211 40.211 39.339 0.872 RESID 364 (F): H 8.247 8.247 7.621 0.626 RESID 365 (T): N 102.103 102.103 109.381 -7.278 RESID 365 (T): HA 4.370 4.370 4.324 0.046 RESID 365 (T): CA 61.774 61.774 62.003 -0.229 RESID 365 (T): CB 70.321 70.321 70.603 -0.282 RESID 365 (T): H 7.761 7.761 7.890 -0.129 RESID 366 (E): N 124.823 124.823 122.301 2.522 RESID 366 (E): HA 4.474 4.474 4.408 0.066 RESID 366 (E): CA 57.183 57.183 56.210 0.973 RESID 366 (E): CB 30.673 30.673 31.306 -0.633 RESID 366 (E): H 7.940 7.940 7.973 -0.033 RESID 367 (N): N 118.676 118.676 119.340 -0.664 RESID 367 (N): HA 4.611 4.611 4.370 0.241 RESID 367 (N): CA 54.081 54.081 54.100 -0.019 RESID 367 (N): CB 37.313 37.313 37.706 -0.393 RESID 367 (N): H 9.339 9.339 8.876 0.463 RESID 368 (V): N 115.643 115.643 118.470 -2.827 RESID 368 (V): HA 5.119 5.119 4.237 0.882 RESID 368 (V): CA 60.907 60.907 62.202 -1.295 RESID 368 (V): CB 33.792 33.792 32.913 0.879 RESID 368 (V): H 7.280 7.280 7.478 -0.198 RESID 369 (V): N 121.508 121.508 120.970 0.538 RESID 369 (V): HA 4.349 4.349 3.919 0.430 RESID 369 (V): CA 59.471 59.471 59.215 0.256 RESID 369 (V): CB 35.682 35.682 35.419 0.263 RESID 369 (V): H 8.851 8.851 7.726 1.125 RESID 370 (G): N 105.193 105.193 107.845 -2.652 RESID 370 (G): CA 43.535 43.535 43.733 -0.198 RESID 370 (G): H 7.294 7.294 7.814 -0.520 RESID 371 (G): N 104.801 104.801 109.042 -4.241 RESID 371 (G): CA 47.011 47.011 44.731 2.280 RESID 371 (G): H 8.546 8.546 7.940 0.606 RESID 372 (G): N 106.869 106.869 108.488 -1.619 RESID 372 (G): CA 44.434 44.434 44.167 0.267 RESID 372 (G): H 9.196 9.196 8.038 1.158 RESID 373 (E): N 117.923 117.923 118.793 -0.870 RESID 373 (E): HA 4.499 4.499 4.066 0.433 RESID 373 (E): CA 55.544 55.544 56.505 -0.962 RESID 373 (E): CB 31.018 31.018 30.575 0.443 RESID 373 (E): H 8.384 8.384 8.466 -0.082 RESID 374 (R): N 120.877 120.877 121.393 -0.516 RESID 374 (R): HA 1.388 1.388 2.776 -1.388 RESID 374 (R): CA 57.419 57.419 56.512 0.907 RESID 374 (R): CB 30.109 30.109 29.099 1.010 RESID 374 (R): H 8.280 8.280 8.365 -0.085 RESID 375 (N): N 122.499 122.499 121.904 0.595 RESID 375 (N): HA 4.773 4.773 4.937 -0.164 RESID 375 (N): CA 53.010 53.010 51.654 1.356 RESID 375 (N): CB 39.421 39.421 41.619 -2.198 RESID 375 (N): H 7.401 7.401 7.640 -0.239 RESID 376 (R): N 115.074 115.074 117.239 -2.165 RESID 376 (R): HA 4.468 4.468 4.180 0.288 RESID 376 (R): CA 58.536 58.536 58.294 0.242 RESID 376 (R): CB 29.990 29.990 30.057 -0.067 RESID 376 (R): H 8.345 8.345 8.628 -0.283 RESID 377 (L): N 121.453 121.453 121.073 0.380 RESID 377 (L): HA 5.292 5.292 4.759 0.533 RESID 377 (L): CA 54.172 54.172 54.834 -0.662 RESID 377 (L): CB 44.954 44.954 43.340 1.614 RESID 377 (L): H 7.998 7.998 7.570 0.428 RESID 378 (I): N 125.635 125.635 127.699 -2.064 RESID 378 (I): HA 5.020 5.020 4.730 0.290 RESID 378 (I): CA 57.333 57.333 58.632 -1.299 RESID 378 (I): CB 39.954 39.954 39.570 0.384 RESID 378 (I): H 9.929 9.929 9.111 0.818 RESID 379 (Y): N 127.743 127.743 129.792 -2.049 RESID 379 (Y): HA 4.888 4.888 4.936 -0.048 RESID 379 (Y): CA 57.413 57.413 56.947 0.466 RESID 379 (Y): CB 41.857 41.857 40.398 1.459 RESID 379 (Y): H 9.537 9.537 9.311 0.226 RESID 380 (C): N 127.976 127.976 128.917 -0.941 RESID 380 (C): HA 5.714 5.714 5.558 0.156 RESID 380 (C): CA 55.928 55.928 55.886 0.042 RESID 380 (C): CB 29.477 29.477 30.695 -1.218 RESID 380 (C): H 8.654 8.654 8.675 -0.021 RESID 381 (S): N 121.855 121.855 121.106 0.749 RESID 381 (S): HA 5.571 5.571 5.247 0.324 RESID 381 (S): CA 56.598 56.598 56.928 -0.330 RESID 381 (S): CB 66.425 66.425 66.390 0.035 RESID 381 (S): H 9.601 9.601 9.148 0.453 RESID 382 (N): N 115.900 115.900 117.637 -1.737 RESID 382 (N): HA 4.615 4.615 4.417 0.198 RESID 382 (N): CA 54.087 54.087 54.314 -0.227 RESID 382 (N): CB 38.633 38.633 37.945 0.688 RESID 382 (N): H 8.339 8.339 8.715 -0.376 RESID 383 (L): N 115.831 115.831 120.153 -4.322 RESID 383 (L): HA 4.459 4.459 4.482 -0.023 RESID 383 (L): CA 54.323 54.323 54.577 -0.254 RESID 383 (L): CB 41.547 41.547 41.680 -0.133 RESID 383 (L): H 9.077 9.077 7.718 1.359 RESID 384 (P): HA 4.724 4.724 4.544 0.180 RESID 384 (P): CA 63.157 63.157 62.690 0.467 RESID 384 (P): CB 31.730 31.730 32.491 -0.761 RESID 385 (F): N 126.487 126.487 120.762 5.725 RESID 385 (F): HA 4.720 4.720 4.318 0.402 RESID 385 (F): CA 59.433 59.433 59.301 0.132 RESID 385 (F): CB 37.446 37.446 39.144 -1.698 RESID 385 (F): H 9.537 9.537 8.695 0.842 RESID 386 (S): N 111.529 111.529 113.861 -2.332 RESID 386 (S): HA 4.583 4.583 4.462 0.121 RESID 386 (S): CA 58.530 58.530 58.526 0.003 RESID 386 (S): CB 63.170 63.170 62.920 0.250 RESID 386 (S): H 8.155 8.155 7.933 0.222 RESID 387 (T): N 120.174 120.174 118.527 1.647 RESID 387 (T): HA 4.219 4.219 4.241 -0.022 RESID 387 (T): CA 65.865 65.865 64.288 1.577 RESID 387 (T): CB 69.511 69.511 69.769 -0.258 RESID 387 (T): H 7.749 7.749 7.452 0.297 RESID 388 (A): N 131.537 131.537 126.724 4.813 RESID 388 (A): HA 5.097 5.097 4.700 0.397 RESID 388 (A): CA 50.214 50.214 50.561 -0.347 RESID 388 (A): CB 21.623 21.623 21.573 0.050 RESID 388 (A): H 9.811 9.811 8.522 1.289 RESID 389 (K): N 123.180 123.180 122.217 0.963 RESID 389 (K): HA 4.046 4.046 4.012 0.034 RESID 389 (K): CA 61.414 61.414 59.790 1.624 RESID 389 (K): CB 32.481 32.481 32.437 0.044 RESID 389 (K): H 9.292 9.292 8.961 0.331 RESID 390 (S): N 111.090 111.090 113.577 -2.487 RESID 390 (S): HA 4.451 4.451 4.275 0.176 RESID 390 (S): CA 61.697 61.697 61.101 0.596 RESID 390 (S): CB 61.736 61.736 62.819 -1.083 RESID 390 (S): H 8.803 8.803 8.517 0.286 RESID 391 (D): N 120.920 120.920 123.212 -2.292 RESID 391 (D): HA 4.720 4.720 4.592 0.128 RESID 391 (D): CA 57.324 57.324 57.024 0.300 RESID 391 (D): CB 41.457 41.457 41.193 0.264 RESID 391 (D): H 7.309 7.309 7.680 -0.371 RESID 392 (L): N 118.028 118.028 121.964 -3.936 RESID 392 (L): HA 4.229 4.229 4.125 0.104 RESID 392 (L): CA 57.555 57.555 58.186 -0.631 RESID 392 (L): CB 42.327 42.327 42.197 0.130 RESID 392 (L): H 8.117 8.117 8.360 -0.243 RESID 393 (Y): N 118.029 118.029 118.609 -0.580 RESID 393 (Y): HA 3.983 3.983 3.999 -0.016 RESID 393 (Y): CA 64.047 64.047 62.825 1.222 RESID 393 (Y): CB 38.014 38.014 38.288 -0.274 RESID 393 (Y): H 7.979 7.979 8.325 -0.346 RESID 394 (D): N 117.161 117.161 118.981 -1.820 RESID 394 (D): HA 4.564 4.564 4.377 0.187 RESID 394 (D): CA 57.607 57.607 57.087 0.520 RESID 394 (D): CB 40.619 40.619 40.925 -0.306 RESID 394 (D): H 8.104 8.104 7.744 0.360 RESID 395 (L): N 117.683 117.683 120.419 -2.736 RESID 395 (L): HA 4.363 4.363 3.912 0.451 RESID 395 (L): CA 57.470 57.470 57.660 -0.190 RESID 395 (L): CB 42.586 42.586 41.915 0.671 RESID 395 (L): H 7.967 7.967 7.839 0.128 RESID 396 (F): N 116.010 116.010 114.967 1.043 RESID 396 (F): HA 4.223 4.223 4.583 -0.360 RESID 396 (F): CA 63.243 63.243 59.618 3.625 RESID 396 (F): CB 37.506 37.506 39.116 -1.610 RESID 396 (F): H 8.825 8.825 7.943 0.882 RESID 397 (E): N 120.436 120.436 119.672 0.764 RESID 397 (E): HA 5.502 5.502 4.181 1.321 RESID 397 (E): CA 58.463 58.463 59.316 -0.853 RESID 397 (E): CB 28.981 28.981 28.921 0.061 RESID 397 (E): H 9.212 9.212 8.054 1.158 RESID 398 (T): N 109.592 109.592 114.177 -4.585 RESID 398 (T): HA 4.338 4.338 4.085 0.253 RESID 398 (T): CA 64.804 64.804 65.192 -0.388 RESID 398 (T): CB 69.590 69.590 68.635 0.955 RESID 398 (T): H 7.480 7.480 7.522 -0.042 RESID 399 (I): N 119.695 119.695 118.180 1.515 RESID 399 (I): HA 4.134 4.134 3.787 0.347 RESID 399 (I): CA 60.923 60.923 62.933 -2.010 RESID 399 (I): CB 37.587 37.587 38.255 -0.668 RESID 399 (I): H 7.296 7.296 7.607 -0.311 RESID 400 (G): N 104.024 104.024 103.715 0.309 RESID 400 (G): CA 44.798 44.798 45.083 -0.285 RESID 400 (G): H 7.314 7.314 7.523 -0.209 RESID 401 (K): N 117.442 117.442 120.342 -2.900 RESID 401 (K): HA 4.494 4.494 5.045 -0.551 RESID 401 (K): CA 58.091 58.091 55.795 2.296 RESID 401 (K): CB 33.144 33.144 36.823 -3.679 RESID 401 (K): H 8.481 8.481 7.989 0.492 RESID 402 (V): N 129.759 129.759 120.532 9.227 RESID 402 (V): HA 4.204 4.204 4.361 -0.157 RESID 402 (V): CA 61.597 61.597 61.477 0.120 RESID 402 (V): CB 34.120 34.120 35.258 -1.138 RESID 402 (V): H 9.525 9.525 9.195 0.330 RESID 403 (N): N 125.421 125.421 124.974 0.447 RESID 403 (N): HA 4.950 4.950 4.894 0.056 RESID 403 (N): CA 54.198 54.198 53.765 0.433 RESID 403 (N): CB 39.398 39.398 40.675 -1.277 RESID 403 (N): H 9.127 9.127 8.893 0.234 RESID 404 (N): N 114.950 114.950 119.142 -4.192 RESID 404 (N): HA 4.935 4.935 4.794 0.141 RESID 404 (N): CA 52.914 52.914 53.543 -0.629 RESID 404 (N): CB 42.671 42.671 39.816 2.855 RESID 404 (N): H 7.571 7.571 7.522 0.049 RESID 405 (A): N 125.156 125.156 126.573 -1.417 RESID 405 (A): HA 5.218 5.218 5.252 -0.034 RESID 405 (A): CA 51.957 51.957 50.584 1.373 RESID 405 (A): CB 21.305 21.305 21.680 -0.375 RESID 405 (A): H 8.214 8.214 7.365 0.849 RESID 406 (E): N 117.348 117.348 122.052 -4.704 RESID 406 (E): HA 4.941 4.941 4.653 0.288 RESID 406 (E): CA 54.067 54.067 55.902 -1.835 RESID 406 (E): CB 35.532 35.532 33.875 1.657 RESID 406 (E): H 8.524 8.524 8.975 -0.451 RESID 407 (L): N 121.658 121.658 124.342 -2.684 RESID 407 (L): HA 4.787 4.787 4.720 0.067 RESID 407 (L): CA 54.610 54.610 54.005 0.605 RESID 407 (L): CB 43.028 43.028 43.726 -0.698 RESID 407 (L): H 9.193 9.193 8.673 0.520 RESID 408 (R): N 120.236 120.236 122.147 -1.911 RESID 408 (R): HA 4.692 4.692 4.200 0.492 RESID 408 (R): CA 55.373 55.373 55.289 0.083 RESID 408 (R): CB 31.488 31.488 31.787 -0.299 RESID 408 (R): H 8.543 8.543 8.456 0.087 RESID 409 (Y): N 129.582 129.582 123.254 6.328 RESID 409 (Y): HA 5.357 5.357 5.328 0.029 RESID 409 (Y): CA 57.021 57.021 55.707 1.314 RESID 409 (Y): CB 41.020 41.020 40.224 0.796 RESID 409 (Y): H 9.225 9.225 8.453 0.772 RESID 410 (D): N 121.492 121.492 121.486 0.006 RESID 410 (D): HA 4.879 4.879 4.670 0.209 RESID 410 (D): CA 52.763 52.763 53.777 -1.014 RESID 410 (D): CB 41.036 41.036 42.283 -1.247 RESID 410 (D): H 9.465 9.465 8.909 0.556 RESID 411 (S): N 112.941 112.941 115.376 -2.435 RESID 411 (S): HA 4.466 4.466 4.350 0.116 RESID 411 (S): CA 61.313 61.313 60.428 0.885 RESID 411 (S): CB 62.961 62.961 63.456 -0.495 RESID 411 (S): H 8.707 8.707 8.758 -0.051 RESID 412 (K): N 120.869 120.869 118.205 2.664 RESID 412 (K): HA 4.784 4.784 4.553 0.231 RESID 412 (K): CA 55.545 55.545 56.896 -1.351 RESID 412 (K): CB 32.453 32.453 33.967 -1.514 RESID 412 (K): H 8.522 8.522 8.052 0.470 RESID 413 (G): N 109.362 109.362 107.303 2.059 RESID 413 (G): CA 45.595 45.595 44.770 0.825 RESID 413 (G): H 8.530 8.530 8.055 0.475 RESID 414 (A): N 126.379 126.379 124.548 1.831 RESID 414 (A): HA 5.094 5.094 4.551 0.543 RESID 414 (A): CA 50.147 50.147 50.060 0.087 RESID 414 (A): CB 18.468 18.468 19.587 -1.119 RESID 414 (A): H 8.973 8.973 7.944 1.029 RESID 415 (P): HA 4.612 4.612 4.956 -0.344 RESID 415 (P): CA 63.235 63.235 62.842 0.393 RESID 415 (P): CB 33.214 33.214 32.417 0.797 RESID 416 (T): N 105.947 105.947 110.828 -4.881 RESID 416 (T): HA 4.626 4.626 4.689 -0.063 RESID 416 (T): CA 61.766 61.766 61.581 0.185 RESID 416 (T): CB 72.228 72.228 70.578 1.650 RESID 416 (T): H 8.057 8.057 8.050 0.007 RESID 417 (G): N 113.129 113.129 110.041 3.088 RESID 417 (G): CA 46.439 46.439 45.112 1.327 RESID 417 (G): H 8.619 8.619 8.565 0.054 RESID 418 (I): N 119.665 119.665 120.706 -1.041 RESID 418 (I): HA 5.250 5.250 4.804 0.446 RESID 418 (I): CA 59.271 59.271 59.911 -0.640 RESID 418 (I): CB 40.316 40.316 41.642 -1.326 RESID 418 (I): H 7.655 7.655 7.521 0.134 RESID 419 (A): N 126.865 126.865 127.595 -0.730 RESID 419 (A): HA 5.195 5.195 5.219 -0.024 RESID 419 (A): CA 50.233 50.233 50.423 -0.190 RESID 419 (A): CB 25.826 25.826 23.096 2.730 RESID 419 (A): H 9.351 9.351 8.865 0.486 RESID 420 (V): N 117.478 117.478 119.022 -1.544 RESID 420 (V): HA 4.964 4.964 4.806 0.158 RESID 420 (V): CA 60.912 60.912 61.254 -0.342 RESID 420 (V): CB 34.342 34.342 35.913 -1.571 RESID 420 (V): H 8.341 8.341 8.867 -0.527 RESID 421 (V): N 126.379 126.379 126.012 0.367 RESID 421 (V): HA 4.453 4.453 4.285 0.168 RESID 421 (V): CA 61.204 61.204 60.761 0.443 RESID 421 (V): CB 35.675 35.675 34.537 1.138 RESID 421 (V): H 8.965 8.965 9.023 -0.058 RESID 422 (E): N 127.424 127.424 127.698 -0.274 RESID 422 (E): HA 5.155 5.155 4.815 0.340 RESID 422 (E): CA 54.843 54.843 54.751 0.092 RESID 422 (E): CB 33.800 33.800 31.541 2.259 RESID 422 (E): H 9.421 9.421 8.900 0.521 RESID 423 (Y): N 128.132 128.132 127.298 0.834 RESID 423 (Y): HA 4.901 4.901 4.501 0.400 RESID 423 (Y): CA 61.370 61.370 59.325 2.045 RESID 423 (Y): CB 39.371 39.371 39.291 0.080 RESID 423 (Y): H 8.849 8.849 8.296 0.553 RESID 424 (D): N 119.634 119.634 119.618 0.016 RESID 424 (D): HA 4.773 4.773 4.525 0.248 RESID 424 (D): CA 57.439 57.439 56.163 1.276 RESID 424 (D): CB 42.747 42.747 41.457 1.290 RESID 424 (D): H 8.220 8.220 8.735 -0.515 RESID 425 (N): N 115.552 115.552 112.344 3.208 RESID 425 (N): HA 5.258 5.258 4.751 0.507 RESID 425 (N): CA 51.376 51.376 52.766 -1.390 RESID 425 (N): CB 41.034 41.034 40.025 1.009 RESID 425 (N): H 9.411 9.411 7.545 1.866 RESID 426 (V): N 126.520 126.520 124.648 1.872 RESID 426 (V): HA 3.917 3.917 3.880 0.037 RESID 426 (V): CA 65.190 65.190 65.270 -0.080 RESID 426 (V): CB 31.822 31.822 32.222 -0.400 RESID 426 (V): H 9.154 9.154 8.798 0.356 RESID 427 (D): N 120.717 120.717 117.363 3.354 RESID 427 (D): HA 4.578 4.578 4.481 0.097 RESID 427 (D): CA 57.344 57.344 57.217 0.127 RESID 427 (D): CB 40.033 40.033 40.059 -0.027 RESID 427 (D): H 8.305 8.305 8.548 -0.243 RESID 428 (D): N 117.482 117.482 120.509 -3.027 RESID 428 (D): HA 4.462 4.462 4.253 0.209 RESID 428 (D): CA 56.490 56.490 56.924 -0.434 RESID 428 (D): CB 40.053 40.053 40.455 -0.402 RESID 428 (D): H 7.600 7.600 8.038 -0.438 RESID 429 (A): N 123.645 123.645 122.244 1.401 RESID 429 (A): HA 3.854 3.854 3.679 0.175 RESID 429 (A): CA 55.884 55.884 55.109 0.775 RESID 429 (A): CB 18.426 18.426 18.396 0.030 RESID 429 (A): H 7.153 7.153 7.456 -0.303 RESID 430 (D): N 115.821 115.821 118.013 -2.192 RESID 430 (D): HA 4.478 4.478 4.418 0.060 RESID 430 (D): CA 57.568 57.568 56.776 0.792 RESID 430 (D): CB 40.307 40.307 41.007 -0.700 RESID 430 (D): H 8.029 8.029 7.684 0.345 RESID 431 (V): N 120.911 120.911 119.702 1.209 RESID 431 (V): HA 3.861 3.861 3.746 0.115 RESID 431 (V): CA 65.987 65.987 65.916 0.071 RESID 431 (V): CB 31.505 31.505 32.003 -0.498 RESID 431 (V): H 7.509 7.509 7.353 0.156 RESID 432 (C): N 121.808 121.808 120.191 1.617 RESID 432 (C): HA 3.953 3.953 3.977 -0.024 RESID 432 (C): CA 63.307 63.307 63.588 -0.281 RESID 432 (C): CB 26.151 26.151 27.344 -1.193 RESID 432 (C): H 8.601 8.601 8.012 0.589 RESID 433 (I): N 117.428 117.428 116.157 1.271 RESID 433 (I): HA 3.576 3.576 3.857 -0.281 RESID 433 (I): CA 65.891 65.891 63.811 2.080 RESID 433 (I): CB 38.339 38.339 37.526 0.813 RESID 433 (I): H 7.724 7.724 7.934 -0.210 RESID 434 (E): N 117.961 117.961 115.976 1.985 RESID 434 (E): HA 4.196 4.196 4.508 -0.312 RESID 434 (E): CA 59.655 59.655 56.254 3.401 RESID 434 (E): CB 30.386 30.386 30.506 -0.121 RESID 434 (E): H 7.663 7.663 7.694 -0.031 RESID 435 (R): N 114.681 114.681 118.752 -4.071 RESID 435 (R): HA 4.510 4.510 4.479 0.031 RESID 435 (R): CA 58.258 58.258 57.168 1.090 RESID 435 (R): CB 31.932 31.932 31.892 0.040 RESID 435 (R): H 9.001 9.001 7.920 1.081 RESID 436 (L): N 115.828 115.828 119.207 -3.379 RESID 436 (L): HA 4.808 4.808 4.237 0.571 RESID 436 (L): CA 54.863 54.863 56.107 -1.244 RESID 436 (L): CB 43.002 43.002 42.253 0.749 RESID 436 (L): H 9.081 9.081 8.141 0.940 RESID 437 (N): N 117.474 117.474 116.563 0.911 RESID 437 (N): HA 4.795 4.795 4.570 0.225 RESID 437 (N): CA 56.019 56.019 54.403 1.616 RESID 437 (N): CB 38.676 38.676 38.181 0.495 RESID 437 (N): H 7.877 7.877 7.958 -0.081 RESID 438 (N): N 122.633 122.633 114.326 8.307 RESID 438 (N): HA 4.594 4.594 4.729 -0.135 RESID 438 (N): CA 55.766 55.766 53.228 2.538 RESID 438 (N): CB 38.424 38.424 41.091 -2.667 RESID 438 (N): H 9.348 9.348 8.035 1.313 RESID 439 (Y): N 121.536 121.536 122.400 -0.864 RESID 439 (Y): HA 4.598 4.598 4.637 -0.039 RESID 439 (Y): CA 58.010 58.010 57.201 0.809 RESID 439 (Y): CB 40.883 40.883 40.418 0.465 RESID 439 (Y): H 8.130 8.130 7.726 0.404 RESID 440 (N): N 126.630 126.630 127.364 -0.734 RESID 440 (N): HA 5.138 5.138 4.567 0.571 RESID 440 (N): CA 53.649 53.649 53.403 0.246 RESID 440 (N): CB 39.446 39.446 38.123 1.323 RESID 440 (N): H 8.066 8.066 8.494 -0.428 RESID 441 (Y): N 129.758 129.758 127.378 2.380 RESID 441 (Y): HA 4.944 4.944 4.500 0.444 RESID 441 (Y): CA 55.910 55.910 56.848 -0.938 RESID 441 (Y): CB 41.290 41.290 40.790 0.500 RESID 441 (Y): H 9.249 9.249 8.254 0.995 RESID 442 (G): N 114.955 114.955 116.855 -1.900 RESID 442 (G): CA 46.869 46.869 45.312 1.557 RESID 442 (G): H 8.736 8.736 8.821 -0.085 RESID 443 (G): N 103.860 103.860 105.544 -1.684 RESID 443 (G): CA 45.179 45.179 44.840 0.340 RESID 443 (G): H 7.790 7.790 8.304 -0.514 RESID 444 (C): N 120.702 120.702 118.560 2.142 RESID 444 (C): HA 4.711 4.711 4.626 0.085 RESID 444 (C): CA 58.227 58.227 58.141 0.086 RESID 444 (C): CB 31.053 31.053 30.327 0.726 RESID 444 (C): H 7.768 7.768 7.557 0.211 RESID 445 (D): N 122.912 122.912 128.037 -5.125 RESID 445 (D): HA 5.079 5.079 4.787 0.292 RESID 445 (D): CA 53.795 53.795 55.025 -1.230 RESID 445 (D): CB 40.366 40.366 40.787 -0.421 RESID 445 (D): H 8.674 8.674 8.441 0.233 RESID 446 (L): N 127.057 127.057 126.563 0.494 RESID 446 (L): HA 4.580 4.580 4.137 0.443 RESID 446 (L): CA 56.412 56.412 55.933 0.479 RESID 446 (L): CB 42.372 42.372 42.694 -0.321 RESID 446 (L): H 9.273 9.273 8.096 1.177 RESID 447 (D): N 122.705 122.705 122.408 0.297 RESID 447 (D): HA 5.476 5.476 4.957 0.519 RESID 447 (D): CA 53.132 53.132 53.785 -0.652 RESID 447 (D): CB 42.474 42.474 42.750 -0.276 RESID 447 (D): H 8.425 8.425 8.487 -0.062 RESID 448 (I): N 126.467 126.467 125.178 1.289 RESID 448 (I): HA 5.454 5.454 5.059 0.395 RESID 448 (I): CA 59.710 59.710 58.981 0.729 RESID 448 (I): CB 41.026 41.026 40.428 0.598 RESID 448 (I): H 8.872 8.872 8.813 0.059 RESID 449 (S): N 120.237 120.237 119.148 1.089 RESID 449 (S): HA 4.684 4.684 4.667 0.017 RESID 449 (S): CA 57.284 57.284 56.016 1.268 RESID 449 (S): CB 65.778 65.778 65.464 0.314 RESID 449 (S): H 9.180 9.180 9.012 0.168 RESID 450 (Y): N 117.928 117.928 121.463 -3.535 RESID 450 (Y): HA 5.060 5.060 4.737 0.323 RESID 450 (Y): CA 59.237 59.237 60.137 -0.900 RESID 450 (Y): CB 38.449 38.449 38.695 -0.246 RESID 450 (Y): H 8.369 8.369 8.844 -0.475 RESID 451 (A): N 123.741 123.741 125.790 -2.049 RESID 451 (A): HA 4.974 4.974 4.730 0.244 RESID 451 (A): CA 51.045 51.045 51.567 -0.522 RESID 451 (A): CB 20.806 20.806 19.833 0.973 RESID 451 (A): H 9.552 9.552 8.834 0.718 RESID 452 (K): N 121.891 121.891 120.556 1.335 RESID 452 (K): HA 4.679 4.679 4.547 0.132 RESID 452 (K): CA 55.081 55.081 55.133 -0.052 RESID 452 (K): CB 35.660 35.660 32.619 3.041 RESID 452 (K): H 9.301 9.301 8.170 1.131 RESID 453 (R): N 125.493 125.493 122.045 3.448 RESID 453 (R): HA 4.841 4.841 4.257 0.584 RESID 453 (R): CA 56.649 56.649 56.623 0.026 RESID 453 (R): CB 30.144 30.144 29.968 0.176 RESID 453 (R): H 8.783 8.783 7.834 0.949 N HA C CA CB H RESID 357 (V): 3.740 0.037 ----- 1.036 -1.601 0.973 RESID 358 (N): 0.148 -0.003 ----- 0.866 -2.064 0.679 RESID 359 (E): 3.760 0.323 ----- 0.386 0.356 -0.034 RESID 360 (E): -1.427 0.177 ----- 0.580 -0.011 0.159 RESID 361 (A): 1.875 0.308 ----- 0.151 0.416 -0.354 RESID 362 (R): 2.255 0.300 ----- 0.048 0.639 0.610 RESID 363 (K): -0.638 0.187 ----- -0.209 0.871 0.642 RESID 364 (F): 1.994 0.286 ----- 1.716 0.872 0.626 RESID 365 (T): -7.278 0.046 ----- -0.229 -0.282 -0.129 RESID 366 (E): 2.522 0.066 ----- 0.973 -0.633 -0.033 RESID 367 (N): -0.664 0.241 ----- -0.019 -0.393 0.463 RESID 368 (V): -2.827 0.882 ----- -1.295 0.879 -0.198 RESID 369 (V): 0.538 0.430 ----- 0.256 0.263 1.125 RESID 370 (G): -2.652 ----- ----- -0.198 ----- -0.520 RESID 371 (G): -4.241 ----- ----- 2.280 ----- 0.606 RESID 372 (G): -1.619 ----- ----- 0.267 ----- 1.158 RESID 373 (E): -0.870 0.433 ----- -0.962 0.443 -0.082 RESID 374 (R): -0.516 -1.388 ----- 0.907 1.010 -0.085 RESID 375 (N): 0.595 -0.164 ----- 1.356 -2.198 -0.239 RESID 376 (R): -2.165 0.288 ----- 0.242 -0.067 -0.283 RESID 377 (L): 0.380 0.533 ----- -0.662 1.614 0.428 RESID 378 (I): -2.064 0.290 ----- -1.299 0.384 0.818 RESID 379 (Y): -2.049 -0.048 ----- 0.466 1.459 0.226 RESID 380 (C): -0.941 0.156 ----- 0.042 -1.218 -0.021 RESID 381 (S): 0.749 0.324 ----- -0.330 0.035 0.453 RESID 382 (N): -1.737 0.198 ----- -0.227 0.688 -0.376 RESID 383 (L): -4.322 -0.023 ----- -0.254 -0.133 1.359 RESID 384 (P): ----- 0.180 ----- 0.467 -0.761 ----- RESID 385 (F): 5.725 0.402 ----- 0.132 -1.698 0.842 RESID 386 (S): -2.332 0.121 ----- 0.003 0.250 0.222 RESID 387 (T): 1.647 -0.022 ----- 1.577 -0.258 0.297 RESID 388 (A): 4.813 0.397 ----- -0.347 0.050 1.289 RESID 389 (K): 0.963 0.034 ----- 1.624 0.044 0.331 RESID 390 (S): -2.487 0.176 ----- 0.596 -1.083 0.286 RESID 391 (D): -2.292 0.128 ----- 0.300 0.264 -0.371 RESID 392 (L): -3.936 0.104 ----- -0.631 0.130 -0.243 RESID 393 (Y): -0.580 -0.016 ----- 1.222 -0.274 -0.346 RESID 394 (D): -1.820 0.187 ----- 0.520 -0.306 0.360 RESID 395 (L): -2.736 0.451 ----- -0.190 0.671 0.128 RESID 396 (F): 1.043 -0.360 ----- 3.625 -1.610 0.882 RESID 397 (E): 0.764 1.321 ----- -0.853 0.061 1.158 RESID 398 (T): -4.585 0.253 ----- -0.388 0.955 -0.042 RESID 399 (I): 1.515 0.347 ----- -2.010 -0.668 -0.311 RESID 400 (G): 0.309 ----- ----- -0.285 ----- -0.209 RESID 401 (K): -2.900 -0.551 ----- 2.296 -3.679 0.492 RESID 402 (V): 9.227 -0.157 ----- 0.120 -1.138 0.330 RESID 403 (N): 0.447 0.056 ----- 0.433 -1.277 0.234 RESID 404 (N): -4.192 0.141 ----- -0.629 2.855 0.049 RESID 405 (A): -1.417 -0.034 ----- 1.373 -0.375 0.849 RESID 406 (E): -4.704 0.288 ----- -1.835 1.657 -0.451 RESID 407 (L): -2.684 0.067 ----- 0.605 -0.698 0.520 RESID 408 (R): -1.911 0.492 ----- 0.083 -0.299 0.087 RESID 409 (Y): 6.328 0.029 ----- 1.314 0.796 0.772 RESID 410 (D): 0.006 0.209 ----- -1.014 -1.247 0.556 RESID 411 (S): -2.435 0.116 ----- 0.885 -0.495 -0.051 RESID 412 (K): 2.664 0.231 ----- -1.351 -1.514 0.470 RESID 413 (G): 2.059 ----- ----- 0.825 ----- 0.475 RESID 414 (A): 1.831 0.543 ----- 0.087 -1.119 1.029 RESID 415 (P): ----- -0.344 ----- 0.393 0.797 ----- RESID 416 (T): -4.881 -0.063 ----- 0.185 1.650 0.007 RESID 417 (G): 3.088 ----- ----- 1.327 ----- 0.054 RESID 418 (I): -1.041 0.446 ----- -0.640 -1.326 0.134 RESID 419 (A): -0.730 -0.024 ----- -0.190 2.730 0.486 RESID 420 (V): -1.544 0.158 ----- -0.342 -1.571 -0.527 RESID 421 (V): 0.367 0.168 ----- 0.443 1.138 -0.058 RESID 422 (E): -0.274 0.340 ----- 0.092 2.259 0.521 RESID 423 (Y): 0.834 0.400 ----- 2.045 0.080 0.553 RESID 424 (D): 0.016 0.248 ----- 1.276 1.290 -0.515 RESID 425 (N): 3.208 0.507 ----- -1.390 1.009 1.866 RESID 426 (V): 1.872 0.037 ----- -0.080 -0.400 0.356 RESID 427 (D): 3.354 0.097 ----- 0.127 -0.027 -0.243 RESID 428 (D): -3.027 0.209 ----- -0.434 -0.402 -0.438 RESID 429 (A): 1.401 0.175 ----- 0.775 0.030 -0.303 RESID 430 (D): -2.192 0.060 ----- 0.792 -0.700 0.345 RESID 431 (V): 1.209 0.115 ----- 0.071 -0.498 0.156 RESID 432 (C): 1.617 -0.024 ----- -0.281 -1.193 0.589 RESID 433 (I): 1.271 -0.281 ----- 2.080 0.813 -0.210 RESID 434 (E): 1.985 -0.312 ----- 3.401 -0.121 -0.031 RESID 435 (R): -4.071 0.031 ----- 1.090 0.040 1.081 RESID 436 (L): -3.379 0.571 ----- -1.244 0.749 0.940 RESID 437 (N): 0.911 0.225 ----- 1.616 0.495 -0.081 RESID 438 (N): 8.307 -0.135 ----- 2.538 -2.667 1.313 RESID 439 (Y): -0.864 -0.039 ----- 0.809 0.465 0.404 RESID 440 (N): -0.734 0.571 ----- 0.246 1.323 -0.428 RESID 441 (Y): 2.380 0.444 ----- -0.938 0.500 0.995 RESID 442 (G): -1.900 ----- ----- 1.557 ----- -0.085 RESID 443 (G): -1.684 ----- ----- 0.340 ----- -0.514 RESID 444 (C): 2.142 0.085 ----- 0.086 0.726 0.211 RESID 445 (D): -5.125 0.292 ----- -1.230 -0.421 0.233 RESID 446 (L): 0.494 0.443 ----- 0.479 -0.321 1.177 RESID 447 (D): 0.297 0.519 ----- -0.652 -0.276 -0.062 RESID 448 (I): 1.289 0.395 ----- 0.729 0.598 0.059 RESID 449 (S): 1.089 0.017 ----- 1.268 0.314 0.168 RESID 450 (Y): -3.535 0.323 ----- -0.900 -0.246 -0.475 RESID 451 (A): -2.049 0.244 ----- -0.522 0.973 0.718 RESID 452 (K): 1.335 0.132 ----- -0.052 3.041 1.131 RESID 453 (R): 3.448 0.584 ----- 0.026 0.176 0.949 DATA CS_STAT_INFO N RMS: 2.859 ppm Count: 95 Average Difference: 0.150 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 106 Average Difference: -0.193 +/- 0.326 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: 1.072 ppm Count: 98 Average Difference: -0.296 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 90 Average Difference: -0.023 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 95 Average Difference: -0.296 +/- 0.529 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.389 0.381 RESID 356 (S): CA 58.321 58.321 58.551 -0.230 RESID 356 (S): CB 64.174 64.174 63.539 0.635 RESID 357 (V): N 121.456 121.456 121.834 -0.378 RESID 357 (V): HA 4.324 4.324 3.890 0.434 RESID 357 (V): CA 62.889 62.889 63.067 -0.178 RESID 357 (V): CB 32.930 32.930 31.942 0.988 RESID 357 (V): H 8.587 8.587 8.033 0.554 RESID 358 (N): N 121.843 121.843 123.646 -1.803 RESID 358 (N): HA 4.936 4.936 5.006 -0.070 RESID 358 (N): CA 53.511 53.511 52.277 1.234 RESID 358 (N): CB 38.739 38.739 40.847 -2.108 RESID 358 (N): H 8.707 8.707 8.065 0.642 RESID 359 (E): N 122.284 122.284 120.759 1.525 RESID 359 (E): HA 4.379 4.379 3.995 0.384 RESID 359 (E): CA 58.808 58.808 59.197 -0.389 RESID 359 (E): CB 30.002 30.002 29.624 0.378 RESID 359 (E): H 8.757 8.757 8.803 -0.046 RESID 360 (E): N 119.821 119.821 120.420 -0.599 RESID 360 (E): HA 4.317 4.317 4.043 0.274 RESID 360 (E): CA 59.132 59.132 59.284 -0.152 RESID 360 (E): CB 29.336 29.336 29.274 0.062 RESID 360 (E): H 8.696 8.696 8.822 -0.126 RESID 361 (A): N 123.471 123.471 119.027 4.444 RESID 361 (A): HA 4.410 4.410 4.064 0.346 RESID 361 (A): CA 54.949 54.949 54.321 0.628 RESID 361 (A): CB 18.709 18.709 18.511 0.198 RESID 361 (A): H 8.283 8.283 7.690 0.593 RESID 362 (R): N 119.019 119.019 117.237 1.782 RESID 362 (R): HA 4.376 4.376 4.092 0.284 RESID 362 (R): CA 58.806 58.806 59.042 -0.236 RESID 362 (R): CB 30.231 30.231 30.570 -0.338 RESID 362 (R): H 8.237 8.237 7.529 0.708 RESID 363 (K): N 118.549 118.549 119.747 -1.198 RESID 363 (K): HA 4.317 4.317 4.126 0.191 RESID 363 (K): CA 58.595 58.595 59.069 -0.474 RESID 363 (K): CB 32.524 32.524 31.900 0.624 RESID 363 (K): H 8.429 8.429 8.323 0.106 RESID 364 (F): N 119.023 119.023 118.553 0.470 RESID 364 (F): HA 4.598 4.598 4.284 0.314 RESID 364 (F): CA 61.240 61.240 59.607 1.633 RESID 364 (F): CB 40.211 40.211 39.252 0.959 RESID 364 (F): H 8.247 8.247 7.906 0.341 RESID 365 (T): N 102.103 102.103 108.103 -6.000 RESID 365 (T): HA 4.370 4.370 4.388 -0.018 RESID 365 (T): CA 61.774 61.774 62.049 -0.275 RESID 365 (T): CB 70.321 70.321 70.710 -0.389 RESID 365 (T): H 7.761 7.761 7.891 -0.130 RESID 366 (E): N 124.823 124.823 123.593 1.230 RESID 366 (E): HA 4.474 4.474 4.437 0.037 RESID 366 (E): CA 57.183 57.183 56.032 1.151 RESID 366 (E): CB 30.673 30.673 30.064 0.609 RESID 366 (E): H 7.940 7.940 8.371 -0.431 RESID 367 (N): N 118.676 118.676 117.484 1.192 RESID 367 (N): HA 4.611 4.611 4.303 0.308 RESID 367 (N): CA 54.081 54.081 54.378 -0.297 RESID 367 (N): CB 37.313 37.313 37.518 -0.205 RESID 367 (N): H 9.339 9.339 8.884 0.455 RESID 368 (V): N 115.643 115.643 118.430 -2.787 RESID 368 (V): HA 5.119 5.119 3.962 1.157 RESID 368 (V): CA 60.907 60.907 62.297 -1.390 RESID 368 (V): CB 33.792 33.792 32.538 1.254 RESID 368 (V): H 7.280 7.280 7.298 -0.018 RESID 369 (V): N 121.508 121.508 121.868 -0.360 RESID 369 (V): HA 4.349 4.349 3.952 0.397 RESID 369 (V): CA 59.471 59.471 59.351 0.120 RESID 369 (V): CB 35.682 35.682 35.216 0.466 RESID 369 (V): H 8.851 8.851 8.513 0.338 RESID 370 (G): N 105.193 105.193 107.363 -2.170 RESID 370 (G): CA 43.535 43.535 43.752 -0.216 RESID 370 (G): H 7.294 7.294 7.986 -0.692 RESID 371 (G): N 104.801 104.801 109.548 -4.747 RESID 371 (G): CA 47.011 47.011 45.017 1.994 RESID 371 (G): H 8.546 8.546 8.075 0.471 RESID 372 (G): N 106.869 106.869 108.712 -1.843 RESID 372 (G): CA 44.434 44.434 43.951 0.483 RESID 372 (G): H 9.196 9.196 8.058 1.138 RESID 373 (E): N 117.923 117.923 118.643 -0.720 RESID 373 (E): HA 4.499 4.499 4.088 0.411 RESID 373 (E): CA 55.544 55.544 56.435 -0.891 RESID 373 (E): CB 31.018 31.018 30.594 0.424 RESID 373 (E): H 8.384 8.384 8.493 -0.109 RESID 374 (R): N 120.877 120.877 120.652 0.225 RESID 374 (R): HA 1.388 1.388 3.014 -1.626 RESID 374 (R): CA 57.419 57.419 55.754 1.665 RESID 374 (R): CB 30.109 30.109 28.936 1.173 RESID 374 (R): H 8.280 8.280 8.364 -0.084 RESID 375 (N): N 122.499 122.499 121.268 1.231 RESID 375 (N): HA 4.773 4.773 4.956 -0.183 RESID 375 (N): CA 53.010 53.010 51.723 1.287 RESID 375 (N): CB 39.421 39.421 41.347 -1.926 RESID 375 (N): H 7.401 7.401 7.818 -0.417 RESID 376 (R): N 115.074 115.074 116.923 -1.849 RESID 376 (R): HA 4.468 4.468 4.245 0.223 RESID 376 (R): CA 58.536 58.536 58.298 0.238 RESID 376 (R): CB 29.990 29.990 30.114 -0.124 RESID 376 (R): H 8.345 8.345 8.720 -0.375 RESID 377 (L): N 121.453 121.453 120.982 0.471 RESID 377 (L): HA 5.292 5.292 4.687 0.605 RESID 377 (L): CA 54.172 54.172 55.111 -0.939 RESID 377 (L): CB 44.954 44.954 43.419 1.536 RESID 377 (L): H 7.998 7.998 7.584 0.414 RESID 378 (I): N 125.635 125.635 127.466 -1.831 RESID 378 (I): HA 5.020 5.020 4.796 0.224 RESID 378 (I): CA 57.333 57.333 58.609 -1.276 RESID 378 (I): CB 39.954 39.954 39.935 0.019 RESID 378 (I): H 9.929 9.929 9.168 0.761 RESID 379 (Y): N 127.743 127.743 129.730 -1.987 RESID 379 (Y): HA 4.888 4.888 5.007 -0.119 RESID 379 (Y): CA 57.413 57.413 56.576 0.837 RESID 379 (Y): CB 41.857 41.857 40.405 1.452 RESID 379 (Y): H 9.537 9.537 9.280 0.257 RESID 380 (C): N 127.976 127.976 129.063 -1.087 RESID 380 (C): HA 5.714 5.714 5.502 0.212 RESID 380 (C): CA 55.928 55.928 55.876 0.052 RESID 380 (C): CB 29.477 29.477 30.655 -1.178 RESID 380 (C): H 8.654 8.654 8.789 -0.135 RESID 381 (S): N 121.855 121.855 120.995 0.860 RESID 381 (S): HA 5.571 5.571 5.180 0.391 RESID 381 (S): CA 56.598 56.598 56.890 -0.292 RESID 381 (S): CB 66.425 66.425 66.290 0.135 RESID 381 (S): H 9.601 9.601 9.109 0.492 RESID 382 (N): N 115.900 115.900 117.463 -1.563 RESID 382 (N): HA 4.615 4.615 4.396 0.219 RESID 382 (N): CA 54.087 54.087 54.332 -0.245 RESID 382 (N): CB 38.633 38.633 37.930 0.703 RESID 382 (N): H 8.339 8.339 8.659 -0.320 RESID 383 (L): N 115.831 115.831 120.021 -4.190 RESID 383 (L): HA 4.459 4.459 4.448 0.011 RESID 383 (L): CA 54.323 54.323 54.467 -0.144 RESID 383 (L): CB 41.547 41.547 41.841 -0.294 RESID 383 (L): H 9.077 9.077 7.817 1.260 RESID 384 (P): HA 4.724 4.724 4.481 0.243 RESID 384 (P): CA 63.157 63.157 62.404 0.753 RESID 384 (P): CB 31.730 31.730 32.486 -0.756 RESID 385 (F): N 126.487 126.487 121.255 5.232 RESID 385 (F): HA 4.720 4.720 4.354 0.366 RESID 385 (F): CA 59.433 59.433 59.653 -0.220 RESID 385 (F): CB 37.446 37.446 39.310 -1.864 RESID 385 (F): H 9.537 9.537 8.979 0.558 RESID 386 (S): N 111.529 111.529 113.225 -1.696 RESID 386 (S): HA 4.583 4.583 4.511 0.072 RESID 386 (S): CA 58.530 58.530 58.412 0.118 RESID 386 (S): CB 63.170 63.170 63.117 0.053 RESID 386 (S): H 8.155 8.155 8.188 -0.033 RESID 387 (T): N 120.174 120.174 118.348 1.826 RESID 387 (T): HA 4.219 4.219 4.309 -0.090 RESID 387 (T): CA 65.865 65.865 64.160 1.705 RESID 387 (T): CB 69.511 69.511 69.663 -0.152 RESID 387 (T): H 7.749 7.749 7.394 0.355 RESID 388 (A): N 131.537 131.537 126.049 5.488 RESID 388 (A): HA 5.097 5.097 4.717 0.380 RESID 388 (A): CA 50.214 50.214 50.879 -0.665 RESID 388 (A): CB 21.623 21.623 21.762 -0.139 RESID 388 (A): H 9.811 9.811 8.509 1.302 RESID 389 (K): N 123.180 123.180 122.063 1.117 RESID 389 (K): HA 4.046 4.046 4.026 0.020 RESID 389 (K): CA 61.414 61.414 59.789 1.625 RESID 389 (K): CB 32.481 32.481 32.438 0.043 RESID 389 (K): H 9.292 9.292 9.030 0.262 RESID 390 (S): N 111.090 111.090 113.781 -2.691 RESID 390 (S): HA 4.451 4.451 4.269 0.182 RESID 390 (S): CA 61.697 61.697 61.159 0.538 RESID 390 (S): CB 61.736 61.736 62.831 -1.095 RESID 390 (S): H 8.803 8.803 8.513 0.290 RESID 391 (D): N 120.920 120.920 123.230 -2.310 RESID 391 (D): HA 4.720 4.720 4.602 0.118 RESID 391 (D): CA 57.324 57.324 57.039 0.285 RESID 391 (D): CB 41.457 41.457 41.128 0.329 RESID 391 (D): H 7.309 7.309 7.719 -0.410 RESID 392 (L): N 118.028 118.028 122.056 -4.028 RESID 392 (L): HA 4.229 4.229 4.123 0.106 RESID 392 (L): CA 57.555 57.555 58.326 -0.771 RESID 392 (L): CB 42.327 42.327 42.219 0.108 RESID 392 (L): H 8.117 8.117 8.384 -0.267 RESID 393 (Y): N 118.029 118.029 118.359 -0.330 RESID 393 (Y): HA 3.983 3.983 3.954 0.029 RESID 393 (Y): CA 64.047 64.047 62.593 1.454 RESID 393 (Y): CB 38.014 38.014 38.100 -0.086 RESID 393 (Y): H 7.979 7.979 8.478 -0.499 RESID 394 (D): N 117.161 117.161 118.812 -1.651 RESID 394 (D): HA 4.564 4.564 4.369 0.195 RESID 394 (D): CA 57.607 57.607 57.025 0.582 RESID 394 (D): CB 40.619 40.619 41.011 -0.392 RESID 394 (D): H 8.104 8.104 7.774 0.330 RESID 395 (L): N 117.683 117.683 120.512 -2.829 RESID 395 (L): HA 4.363 4.363 3.901 0.462 RESID 395 (L): CA 57.470 57.470 57.729 -0.259 RESID 395 (L): CB 42.586 42.586 41.897 0.689 RESID 395 (L): H 7.967 7.967 7.925 0.042 RESID 396 (F): N 116.010 116.010 115.759 0.251 RESID 396 (F): HA 4.223 4.223 4.527 -0.304 RESID 396 (F): CA 63.243 63.243 59.998 3.245 RESID 396 (F): CB 37.506 37.506 39.085 -1.579 RESID 396 (F): H 8.825 8.825 8.048 0.777 RESID 397 (E): N 120.436 120.436 119.641 0.795 RESID 397 (E): HA 5.502 5.502 4.181 1.321 RESID 397 (E): CA 58.463 58.463 58.579 -0.116 RESID 397 (E): CB 28.981 28.981 29.149 -0.168 RESID 397 (E): H 9.212 9.212 8.099 1.113 RESID 398 (T): N 109.592 109.592 113.759 -4.167 RESID 398 (T): HA 4.338 4.338 4.126 0.212 RESID 398 (T): CA 64.804 64.804 64.819 -0.015 RESID 398 (T): CB 69.590 69.590 68.765 0.825 RESID 398 (T): H 7.480 7.480 7.561 -0.081 RESID 399 (I): N 119.695 119.695 119.085 0.610 RESID 399 (I): HA 4.134 4.134 3.864 0.270 RESID 399 (I): CA 60.923 60.923 62.547 -1.624 RESID 399 (I): CB 37.587 37.587 38.523 -0.936 RESID 399 (I): H 7.296 7.296 7.534 -0.238 RESID 400 (G): N 104.024 104.024 104.023 0.001 RESID 400 (G): CA 44.798 44.798 45.010 -0.212 RESID 400 (G): H 7.314 7.314 7.594 -0.280 RESID 401 (K): N 117.442 117.442 119.303 -1.861 RESID 401 (K): HA 4.494 4.494 4.753 -0.259 RESID 401 (K): CA 58.091 58.091 54.877 3.214 RESID 401 (K): CB 33.144 33.144 36.461 -3.317 RESID 401 (K): H 8.481 8.481 8.010 0.471 RESID 402 (V): N 129.759 129.759 118.216 11.543 RESID 402 (V): HA 4.204 4.204 4.245 -0.041 RESID 402 (V): CA 61.597 61.597 61.570 0.027 RESID 402 (V): CB 34.120 34.120 35.409 -1.289 RESID 402 (V): H 9.525 9.525 8.450 1.075 RESID 403 (N): N 125.421 125.421 122.980 2.441 RESID 403 (N): HA 4.950 4.950 4.926 0.024 RESID 403 (N): CA 54.198 54.198 53.904 0.294 RESID 403 (N): CB 39.398 39.398 40.601 -1.203 RESID 403 (N): H 9.127 9.127 8.989 0.138 RESID 404 (N): N 114.950 114.950 119.529 -4.579 RESID 404 (N): HA 4.935 4.935 4.857 0.078 RESID 404 (N): CA 52.914 52.914 53.075 -0.161 RESID 404 (N): CB 42.671 42.671 39.514 3.157 RESID 404 (N): H 7.571 7.571 7.420 0.151 RESID 405 (A): N 125.156 125.156 127.177 -2.021 RESID 405 (A): HA 5.218 5.218 5.321 -0.103 RESID 405 (A): CA 51.957 51.957 50.637 1.320 RESID 405 (A): CB 21.305 21.305 21.812 -0.507 RESID 405 (A): H 8.214 8.214 7.833 0.381 RESID 406 (E): N 117.348 117.348 121.749 -4.401 RESID 406 (E): HA 4.941 4.941 4.587 0.354 RESID 406 (E): CA 54.067 54.067 55.988 -1.921 RESID 406 (E): CB 35.532 35.532 33.414 2.118 RESID 406 (E): H 8.524 8.524 9.243 -0.719 RESID 407 (L): N 121.658 121.658 124.290 -2.632 RESID 407 (L): HA 4.787 4.787 4.744 0.043 RESID 407 (L): CA 54.610 54.610 53.750 0.860 RESID 407 (L): CB 43.028 43.028 43.860 -0.832 RESID 407 (L): H 9.193 9.193 8.721 0.472 RESID 408 (R): N 120.236 120.236 123.719 -3.483 RESID 408 (R): HA 4.692 4.692 4.090 0.602 RESID 408 (R): CA 55.373 55.373 55.602 -0.229 RESID 408 (R): CB 31.488 31.488 31.530 -0.042 RESID 408 (R): H 8.543 8.543 8.378 0.165 RESID 409 (Y): N 129.582 129.582 122.915 6.667 RESID 409 (Y): HA 5.357 5.357 5.256 0.101 RESID 409 (Y): CA 57.021 57.021 55.383 1.638 RESID 409 (Y): CB 41.020 41.020 39.999 1.021 RESID 409 (Y): H 9.225 9.225 8.171 1.054 RESID 410 (D): N 121.492 121.492 121.641 -0.149 RESID 410 (D): HA 4.879 4.879 4.608 0.271 RESID 410 (D): CA 52.763 52.763 56.058 -3.295 RESID 410 (D): CB 41.036 41.036 41.147 -0.111 RESID 410 (D): H 9.465 9.465 8.638 0.827 RESID 411 (S): N 112.941 112.941 113.229 -0.288 RESID 411 (S): HA 4.466 4.466 4.505 -0.039 RESID 411 (S): CA 61.313 61.313 60.730 0.583 RESID 411 (S): CB 62.961 62.961 63.610 -0.649 RESID 411 (S): H 8.707 8.707 8.170 0.537 RESID 412 (K): N 120.869 120.869 117.606 3.263 RESID 412 (K): HA 4.784 4.784 4.448 0.336 RESID 412 (K): CA 55.545 55.545 56.476 -0.931 RESID 412 (K): CB 32.453 32.453 33.901 -1.448 RESID 412 (K): H 8.522 8.522 7.850 0.672 RESID 413 (G): N 109.362 109.362 106.876 2.486 RESID 413 (G): CA 45.595 45.595 44.561 1.034 RESID 413 (G): H 8.530 8.530 7.938 0.592 RESID 414 (A): N 126.379 126.379 124.505 1.874 RESID 414 (A): HA 5.094 5.094 4.478 0.616 RESID 414 (A): CA 50.147 50.147 49.959 0.188 RESID 414 (A): CB 18.468 18.468 19.314 -0.846 RESID 414 (A): H 8.973 8.973 7.809 1.164 RESID 415 (P): HA 4.612 4.612 4.869 -0.257 RESID 415 (P): CA 63.235 63.235 62.230 1.005 RESID 415 (P): CB 33.214 33.214 31.578 1.636 RESID 416 (T): N 105.947 105.947 117.069 -11.122 RESID 416 (T): HA 4.626 4.626 4.122 0.504 RESID 416 (T): CA 61.766 61.766 63.084 -1.318 RESID 416 (T): CB 72.228 72.228 68.774 3.454 RESID 416 (T): H 8.057 8.057 8.700 -0.643 RESID 417 (G): N 113.129 113.129 109.091 4.038 RESID 417 (G): CA 46.439 46.439 44.946 1.493 RESID 417 (G): H 8.619 8.619 8.415 0.204 RESID 418 (I): N 119.665 119.665 120.734 -1.069 RESID 418 (I): HA 5.250 5.250 4.817 0.433 RESID 418 (I): CA 59.271 59.271 59.904 -0.633 RESID 418 (I): CB 40.316 40.316 41.486 -1.170 RESID 418 (I): H 7.655 7.655 7.460 0.195 RESID 419 (A): N 126.865 126.865 128.023 -1.158 RESID 419 (A): HA 5.195 5.195 5.318 -0.123 RESID 419 (A): CA 50.233 50.233 50.443 -0.209 RESID 419 (A): CB 25.826 25.826 23.163 2.663 RESID 419 (A): H 9.351 9.351 8.915 0.436 RESID 420 (V): N 117.478 117.478 119.082 -1.604 RESID 420 (V): HA 4.964 4.964 4.888 0.076 RESID 420 (V): CA 60.912 60.912 61.194 -0.282 RESID 420 (V): CB 34.342 34.342 36.060 -1.718 RESID 420 (V): H 8.341 8.341 8.985 -0.644 RESID 421 (V): N 126.379 126.379 125.778 0.601 RESID 421 (V): HA 4.453 4.453 4.271 0.182 RESID 421 (V): CA 61.204 61.204 60.841 0.363 RESID 421 (V): CB 35.675 35.675 35.010 0.665 RESID 421 (V): H 8.965 8.965 9.028 -0.063 RESID 422 (E): N 127.424 127.424 127.740 -0.316 RESID 422 (E): HA 5.155 5.155 4.834 0.321 RESID 422 (E): CA 54.843 54.843 54.622 0.221 RESID 422 (E): CB 33.800 33.800 31.698 2.102 RESID 422 (E): H 9.421 9.421 8.886 0.535 RESID 423 (Y): N 128.132 128.132 127.069 1.063 RESID 423 (Y): HA 4.901 4.901 4.419 0.482 RESID 423 (Y): CA 61.370 61.370 59.772 1.598 RESID 423 (Y): CB 39.371 39.371 39.340 0.031 RESID 423 (Y): H 8.849 8.849 8.202 0.647 RESID 424 (D): N 119.634 119.634 119.596 0.038 RESID 424 (D): HA 4.773 4.773 4.513 0.260 RESID 424 (D): CA 57.439 57.439 56.076 1.363 RESID 424 (D): CB 42.747 42.747 41.316 1.431 RESID 424 (D): H 8.220 8.220 8.898 -0.678 RESID 425 (N): N 115.552 115.552 109.831 5.721 RESID 425 (N): HA 5.258 5.258 4.742 0.516 RESID 425 (N): CA 51.376 51.376 52.261 -0.886 RESID 425 (N): CB 41.034 41.034 40.566 0.468 RESID 425 (N): H 9.411 9.411 7.457 1.954 RESID 426 (V): N 126.520 126.520 121.071 5.449 RESID 426 (V): HA 3.917 3.917 3.933 -0.016 RESID 426 (V): CA 65.190 65.190 65.224 -0.034 RESID 426 (V): CB 31.822 31.822 32.233 -0.411 RESID 426 (V): H 9.154 9.154 8.812 0.342 RESID 427 (D): N 120.717 120.717 118.999 1.718 RESID 427 (D): HA 4.578 4.578 4.470 0.108 RESID 427 (D): CA 57.344 57.344 57.342 0.002 RESID 427 (D): CB 40.033 40.033 40.376 -0.343 RESID 427 (D): H 8.305 8.305 7.877 0.428 RESID 428 (D): N 117.482 117.482 120.348 -2.866 RESID 428 (D): HA 4.462 4.462 4.251 0.211 RESID 428 (D): CA 56.490 56.490 56.706 -0.216 RESID 428 (D): CB 40.053 40.053 40.228 -0.175 RESID 428 (D): H 7.600 7.600 7.902 -0.302 RESID 429 (A): N 123.645 123.645 122.571 1.074 RESID 429 (A): HA 3.854 3.854 3.764 0.090 RESID 429 (A): CA 55.884 55.884 55.236 0.647 RESID 429 (A): CB 18.426 18.426 18.421 0.005 RESID 429 (A): H 7.153 7.153 7.441 -0.288 RESID 430 (D): N 115.821 115.821 117.915 -2.094 RESID 430 (D): HA 4.478 4.478 4.466 0.012 RESID 430 (D): CA 57.568 57.568 56.979 0.589 RESID 430 (D): CB 40.307 40.307 41.079 -0.772 RESID 430 (D): H 8.029 8.029 7.627 0.402 RESID 431 (V): N 120.911 120.911 118.344 2.567 RESID 431 (V): HA 3.861 3.861 3.680 0.181 RESID 431 (V): CA 65.987 65.987 66.404 -0.418 RESID 431 (V): CB 31.505 31.505 31.811 -0.306 RESID 431 (V): H 7.509 7.509 7.403 0.106 RESID 432 (C): N 121.808 121.808 119.922 1.886 RESID 432 (C): HA 3.953 3.953 3.961 -0.008 RESID 432 (C): CA 63.307 63.307 63.710 -0.403 RESID 432 (C): CB 26.151 26.151 27.303 -1.152 RESID 432 (C): H 8.601 8.601 8.097 0.504 RESID 433 (I): N 117.428 117.428 115.696 1.732 RESID 433 (I): HA 3.576 3.576 3.818 -0.242 RESID 433 (I): CA 65.891 65.891 63.892 1.999 RESID 433 (I): CB 38.339 38.339 37.642 0.697 RESID 433 (I): H 7.724 7.724 7.888 -0.164 RESID 434 (E): N 117.961 117.961 116.292 1.669 RESID 434 (E): HA 4.196 4.196 4.412 -0.216 RESID 434 (E): CA 59.655 59.655 56.757 2.898 RESID 434 (E): CB 30.386 30.386 30.896 -0.510 RESID 434 (E): H 7.663 7.663 7.866 -0.203 RESID 435 (R): N 114.681 114.681 120.061 -5.380 RESID 435 (R): HA 4.510 4.510 4.394 0.116 RESID 435 (R): CA 58.258 58.258 57.618 0.640 RESID 435 (R): CB 31.932 31.932 31.855 0.077 RESID 435 (R): H 9.001 9.001 7.779 1.222 RESID 436 (L): N 115.828 115.828 118.884 -3.056 RESID 436 (L): HA 4.808 4.808 4.331 0.477 RESID 436 (L): CA 54.863 54.863 55.468 -0.605 RESID 436 (L): CB 43.002 43.002 42.451 0.551 RESID 436 (L): H 9.081 9.081 8.104 0.977 RESID 437 (N): N 117.474 117.474 117.229 0.245 RESID 437 (N): HA 4.795 4.795 4.614 0.181 RESID 437 (N): CA 56.019 56.019 53.984 2.035 RESID 437 (N): CB 38.676 38.676 37.408 1.268 RESID 437 (N): H 7.877 7.877 7.968 -0.091 RESID 438 (N): N 122.633 122.633 115.562 7.071 RESID 438 (N): HA 4.594 4.594 4.639 -0.045 RESID 438 (N): CA 55.766 55.766 53.766 2.000 RESID 438 (N): CB 38.424 38.424 39.452 -1.028 RESID 438 (N): H 9.348 9.348 8.190 1.158 RESID 439 (Y): N 121.536 121.536 123.281 -1.745 RESID 439 (Y): HA 4.598 4.598 4.273 0.325 RESID 439 (Y): CA 58.010 58.010 58.559 -0.549 RESID 439 (Y): CB 40.883 40.883 38.905 1.978 RESID 439 (Y): H 8.130 8.130 7.371 0.759 RESID 440 (N): N 126.630 126.630 126.474 0.156 RESID 440 (N): HA 5.138 5.138 4.687 0.451 RESID 440 (N): CA 53.649 53.649 53.399 0.250 RESID 440 (N): CB 39.446 39.446 38.261 1.185 RESID 440 (N): H 8.066 8.066 8.118 -0.052 RESID 441 (Y): N 129.758 129.758 126.634 3.124 RESID 441 (Y): HA 4.944 4.944 4.497 0.447 RESID 441 (Y): CA 55.910 55.910 56.720 -0.810 RESID 441 (Y): CB 41.290 41.290 40.570 0.720 RESID 441 (Y): H 9.249 9.249 8.484 0.765 RESID 442 (G): N 114.955 114.955 116.410 -1.455 RESID 442 (G): CA 46.869 46.869 45.171 1.698 RESID 442 (G): H 8.736 8.736 8.835 -0.099 RESID 443 (G): N 103.860 103.860 107.077 -3.217 RESID 443 (G): CA 45.179 45.179 44.670 0.509 RESID 443 (G): H 7.790 7.790 7.954 -0.164 RESID 444 (C): N 120.702 120.702 120.551 0.151 RESID 444 (C): HA 4.711 4.711 4.618 0.093 RESID 444 (C): CA 58.227 58.227 57.459 0.768 RESID 444 (C): CB 31.053 31.053 29.899 1.154 RESID 444 (C): H 7.768 7.768 7.833 -0.065 RESID 445 (D): N 122.912 122.912 126.428 -3.516 RESID 445 (D): HA 5.079 5.079 4.670 0.409 RESID 445 (D): CA 53.795 53.795 55.159 -1.364 RESID 445 (D): CB 40.366 40.366 40.230 0.136 RESID 445 (D): H 8.674 8.674 8.739 -0.065 RESID 446 (L): N 127.057 127.057 126.021 1.036 RESID 446 (L): HA 4.580 4.580 4.120 0.460 RESID 446 (L): CA 56.412 56.412 55.810 0.602 RESID 446 (L): CB 42.372 42.372 42.545 -0.173 RESID 446 (L): H 9.273 9.273 7.907 1.366 RESID 447 (D): N 122.705 122.705 122.860 -0.155 RESID 447 (D): HA 5.476 5.476 4.968 0.508 RESID 447 (D): CA 53.132 53.132 53.675 -0.543 RESID 447 (D): CB 42.474 42.474 43.114 -0.640 RESID 447 (D): H 8.425 8.425 8.306 0.119 RESID 448 (I): N 126.467 126.467 125.065 1.402 RESID 448 (I): HA 5.454 5.454 4.848 0.606 RESID 448 (I): CA 59.710 59.710 59.260 0.450 RESID 448 (I): CB 41.026 41.026 40.716 0.310 RESID 448 (I): H 8.872 8.872 9.178 -0.306 RESID 449 (S): N 120.237 120.237 119.436 0.801 RESID 449 (S): HA 4.684 4.684 4.660 0.024 RESID 449 (S): CA 57.284 57.284 56.041 1.243 RESID 449 (S): CB 65.778 65.778 65.613 0.165 RESID 449 (S): H 9.180 9.180 8.886 0.294 RESID 450 (Y): N 117.928 117.928 121.475 -3.547 RESID 450 (Y): HA 5.060 5.060 4.678 0.382 RESID 450 (Y): CA 59.237 59.237 60.104 -0.867 RESID 450 (Y): CB 38.449 38.449 38.403 0.046 RESID 450 (Y): H 8.369 8.369 8.854 -0.485 RESID 451 (A): N 123.741 123.741 128.505 -4.764 RESID 451 (A): HA 4.974 4.974 4.668 0.306 RESID 451 (A): CA 51.045 51.045 51.325 -0.280 RESID 451 (A): CB 20.806 20.806 19.053 1.753 RESID 451 (A): H 9.552 9.552 8.778 0.774 RESID 452 (K): N 121.891 121.891 126.857 -4.966 RESID 452 (K): HA 4.679 4.679 4.333 0.346 RESID 452 (K): CA 55.081 55.081 55.648 -0.567 RESID 452 (K): CB 35.660 35.660 32.897 2.763 RESID 452 (K): H 9.301 9.301 8.289 1.012 RESID 453 (R): N 125.493 125.493 124.848 0.645 RESID 453 (R): HA 4.841 4.841 4.828 0.013 RESID 453 (R): CA 56.649 56.649 54.841 1.808 RESID 453 (R): CB 30.144 30.144 31.514 -1.370 RESID 453 (R): H 8.783 8.783 8.533 0.250 N HA C CA CB H RESID 357 (V): -0.378 0.434 ----- -0.178 0.988 0.554 RESID 358 (N): -1.803 -0.070 ----- 1.234 -2.108 0.642 RESID 359 (E): 1.525 0.384 ----- -0.389 0.378 -0.046 RESID 360 (E): -0.599 0.274 ----- -0.152 0.062 -0.126 RESID 361 (A): 4.444 0.346 ----- 0.628 0.198 0.593 RESID 362 (R): 1.782 0.284 ----- -0.236 -0.338 0.708 RESID 363 (K): -1.198 0.191 ----- -0.474 0.624 0.106 RESID 364 (F): 0.470 0.314 ----- 1.633 0.959 0.341 RESID 365 (T): -6.000 -0.018 ----- -0.275 -0.389 -0.130 RESID 366 (E): 1.230 0.037 ----- 1.151 0.609 -0.431 RESID 367 (N): 1.192 0.308 ----- -0.297 -0.205 0.455 RESID 368 (V): -2.787 1.157 ----- -1.390 1.254 -0.018 RESID 369 (V): -0.360 0.397 ----- 0.120 0.466 0.338 RESID 370 (G): -2.170 ----- ----- -0.216 ----- -0.692 RESID 371 (G): -4.747 ----- ----- 1.994 ----- 0.471 RESID 372 (G): -1.843 ----- ----- 0.483 ----- 1.138 RESID 373 (E): -0.720 0.411 ----- -0.891 0.424 -0.109 RESID 374 (R): 0.225 -1.626 ----- 1.665 1.173 -0.084 RESID 375 (N): 1.231 -0.183 ----- 1.287 -1.926 -0.417 RESID 376 (R): -1.849 0.223 ----- 0.238 -0.124 -0.375 RESID 377 (L): 0.471 0.605 ----- -0.939 1.536 0.414 RESID 378 (I): -1.831 0.224 ----- -1.276 0.019 0.761 RESID 379 (Y): -1.987 -0.119 ----- 0.837 1.452 0.257 RESID 380 (C): -1.087 0.212 ----- 0.052 -1.178 -0.135 RESID 381 (S): 0.860 0.391 ----- -0.292 0.135 0.492 RESID 382 (N): -1.563 0.219 ----- -0.245 0.703 -0.320 RESID 383 (L): -4.190 0.011 ----- -0.144 -0.294 1.260 RESID 384 (P): ----- 0.243 ----- 0.753 -0.756 ----- RESID 385 (F): 5.232 0.366 ----- -0.220 -1.864 0.558 RESID 386 (S): -1.696 0.072 ----- 0.118 0.053 -0.033 RESID 387 (T): 1.826 -0.090 ----- 1.705 -0.152 0.355 RESID 388 (A): 5.488 0.380 ----- -0.665 -0.139 1.302 RESID 389 (K): 1.117 0.020 ----- 1.625 0.043 0.262 RESID 390 (S): -2.691 0.182 ----- 0.538 -1.095 0.290 RESID 391 (D): -2.310 0.118 ----- 0.285 0.329 -0.410 RESID 392 (L): -4.028 0.106 ----- -0.771 0.108 -0.267 RESID 393 (Y): -0.330 0.029 ----- 1.454 -0.086 -0.499 RESID 394 (D): -1.651 0.195 ----- 0.582 -0.392 0.330 RESID 395 (L): -2.829 0.462 ----- -0.259 0.689 0.042 RESID 396 (F): 0.251 -0.304 ----- 3.245 -1.579 0.777 RESID 397 (E): 0.795 1.321 ----- -0.116 -0.168 1.113 RESID 398 (T): -4.167 0.212 ----- -0.015 0.825 -0.081 RESID 399 (I): 0.610 0.270 ----- -1.624 -0.936 -0.238 RESID 400 (G): 0.001 ----- ----- -0.212 ----- -0.280 RESID 401 (K): -1.861 -0.259 ----- 3.214 -3.317 0.471 RESID 402 (V): 11.543 -0.041 ----- 0.027 -1.289 1.075 RESID 403 (N): 2.441 0.024 ----- 0.294 -1.203 0.138 RESID 404 (N): -4.579 0.078 ----- -0.161 3.157 0.151 RESID 405 (A): -2.021 -0.103 ----- 1.320 -0.507 0.381 RESID 406 (E): -4.401 0.354 ----- -1.921 2.118 -0.719 RESID 407 (L): -2.632 0.043 ----- 0.860 -0.832 0.472 RESID 408 (R): -3.483 0.602 ----- -0.229 -0.042 0.165 RESID 409 (Y): 6.667 0.101 ----- 1.638 1.021 1.054 RESID 410 (D): -0.149 0.271 ----- -3.295 -0.111 0.827 RESID 411 (S): -0.288 -0.039 ----- 0.583 -0.649 0.537 RESID 412 (K): 3.263 0.336 ----- -0.931 -1.448 0.672 RESID 413 (G): 2.486 ----- ----- 1.034 ----- 0.592 RESID 414 (A): 1.874 0.616 ----- 0.188 -0.846 1.164 RESID 415 (P): ----- -0.257 ----- 1.005 1.636 ----- RESID 416 (T): -11.122 0.504 ----- -1.318 3.454 -0.643 RESID 417 (G): 4.038 ----- ----- 1.493 ----- 0.204 RESID 418 (I): -1.069 0.433 ----- -0.633 -1.170 0.195 RESID 419 (A): -1.158 -0.123 ----- -0.209 2.663 0.436 RESID 420 (V): -1.604 0.076 ----- -0.282 -1.718 -0.644 RESID 421 (V): 0.601 0.182 ----- 0.363 0.665 -0.063 RESID 422 (E): -0.316 0.321 ----- 0.221 2.102 0.535 RESID 423 (Y): 1.063 0.482 ----- 1.598 0.031 0.647 RESID 424 (D): 0.038 0.260 ----- 1.363 1.431 -0.678 RESID 425 (N): 5.721 0.516 ----- -0.886 0.468 1.954 RESID 426 (V): 5.449 -0.016 ----- -0.034 -0.411 0.342 RESID 427 (D): 1.718 0.108 ----- 0.002 -0.343 0.428 RESID 428 (D): -2.866 0.211 ----- -0.216 -0.175 -0.302 RESID 429 (A): 1.074 0.090 ----- 0.647 0.005 -0.288 RESID 430 (D): -2.094 0.012 ----- 0.589 -0.772 0.402 RESID 431 (V): 2.567 0.181 ----- -0.418 -0.306 0.106 RESID 432 (C): 1.886 -0.008 ----- -0.403 -1.152 0.504 RESID 433 (I): 1.732 -0.242 ----- 1.999 0.697 -0.164 RESID 434 (E): 1.669 -0.216 ----- 2.898 -0.510 -0.203 RESID 435 (R): -5.380 0.116 ----- 0.640 0.077 1.222 RESID 436 (L): -3.056 0.477 ----- -0.605 0.551 0.977 RESID 437 (N): 0.245 0.181 ----- 2.035 1.268 -0.091 RESID 438 (N): 7.071 -0.045 ----- 2.000 -1.028 1.158 RESID 439 (Y): -1.745 0.325 ----- -0.549 1.978 0.759 RESID 440 (N): 0.156 0.451 ----- 0.250 1.185 -0.052 RESID 441 (Y): 3.124 0.447 ----- -0.810 0.720 0.765 RESID 442 (G): -1.455 ----- ----- 1.698 ----- -0.099 RESID 443 (G): -3.217 ----- ----- 0.509 ----- -0.164 RESID 444 (C): 0.151 0.093 ----- 0.768 1.154 -0.065 RESID 445 (D): -3.516 0.409 ----- -1.364 0.136 -0.065 RESID 446 (L): 1.036 0.460 ----- 0.602 -0.173 1.366 RESID 447 (D): -0.155 0.508 ----- -0.543 -0.640 0.119 RESID 448 (I): 1.402 0.606 ----- 0.450 0.310 -0.306 RESID 449 (S): 0.801 0.024 ----- 1.243 0.165 0.294 RESID 450 (Y): -3.547 0.382 ----- -0.867 0.046 -0.485 RESID 451 (A): -4.764 0.306 ----- -0.280 1.753 0.774 RESID 452 (K): -4.966 0.346 ----- -0.567 2.763 1.012 RESID 453 (R): 0.645 0.013 ----- 1.808 -1.370 0.250 DATA CS_STAT_INFO N RMS: 3.194 ppm Count: 95 Average Difference: 0.285 +/- 3.198 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 106 Average Difference: -0.213 +/- 0.344 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: 1.125 ppm Count: 98 Average Difference: -0.275 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.178 ppm Count: 90 Average Difference: -0.127 +/- 1.178 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 95 Average Difference: -0.274 +/- 0.543 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 5.173 -0.403 RESID 356 (S): CA 58.321 58.321 57.555 0.766 RESID 356 (S): CB 64.174 64.174 66.182 -2.008 RESID 357 (V): N 121.456 121.456 122.478 -1.022 RESID 357 (V): HA 4.324 4.324 4.190 0.134 RESID 357 (V): CA 62.889 62.889 61.872 1.017 RESID 357 (V): CB 32.930 32.930 33.472 -0.542 RESID 357 (V): H 8.587 8.587 8.397 0.190 RESID 358 (N): N 121.843 121.843 124.595 -2.752 RESID 358 (N): HA 4.936 4.936 4.838 0.098 RESID 358 (N): CA 53.511 53.511 52.900 0.611 RESID 358 (N): CB 38.739 38.739 38.934 -0.195 RESID 358 (N): H 8.707 8.707 8.560 0.147 RESID 359 (E): N 122.284 122.284 123.821 -1.537 RESID 359 (E): HA 4.379 4.379 3.914 0.465 RESID 359 (E): CA 58.808 58.808 58.954 -0.146 RESID 359 (E): CB 30.002 30.002 29.235 0.767 RESID 359 (E): H 8.757 8.757 8.983 -0.226 RESID 360 (E): N 119.821 119.821 120.674 -0.853 RESID 360 (E): HA 4.317 4.317 4.040 0.277 RESID 360 (E): CA 59.132 59.132 59.163 -0.031 RESID 360 (E): CB 29.336 29.336 29.274 0.062 RESID 360 (E): H 8.696 8.696 8.723 -0.027 RESID 361 (A): N 123.471 123.471 119.836 3.635 RESID 361 (A): HA 4.410 4.410 4.033 0.377 RESID 361 (A): CA 54.949 54.949 54.752 0.197 RESID 361 (A): CB 18.709 18.709 18.572 0.137 RESID 361 (A): H 8.283 8.283 7.898 0.385 RESID 362 (R): N 119.019 119.019 117.519 1.500 RESID 362 (R): HA 4.376 4.376 4.184 0.192 RESID 362 (R): CA 58.806 58.806 57.693 1.113 RESID 362 (R): CB 30.231 30.231 29.980 0.251 RESID 362 (R): H 8.237 8.237 7.619 0.618 RESID 363 (K): N 118.549 118.549 119.751 -1.202 RESID 363 (K): HA 4.317 4.317 4.055 0.262 RESID 363 (K): CA 58.595 58.595 59.205 -0.609 RESID 363 (K): CB 32.524 32.524 32.108 0.415 RESID 363 (K): H 8.429 8.429 8.217 0.212 RESID 364 (F): N 119.023 119.023 116.818 2.205 RESID 364 (F): HA 4.598 4.598 4.338 0.260 RESID 364 (F): CA 61.240 61.240 59.161 2.079 RESID 364 (F): CB 40.211 40.211 39.498 0.713 RESID 364 (F): H 8.247 8.247 7.918 0.329 RESID 365 (T): N 102.103 102.103 108.993 -6.890 RESID 365 (T): HA 4.370 4.370 4.339 0.031 RESID 365 (T): CA 61.774 61.774 61.528 0.246 RESID 365 (T): CB 70.321 70.321 70.263 0.058 RESID 365 (T): H 7.761 7.761 7.922 -0.161 RESID 366 (E): N 124.823 124.823 122.871 1.952 RESID 366 (E): HA 4.474 4.474 4.445 0.029 RESID 366 (E): CA 57.183 57.183 56.414 0.769 RESID 366 (E): CB 30.673 30.673 30.710 -0.037 RESID 366 (E): H 7.940 7.940 7.712 0.228 RESID 367 (N): N 118.676 118.676 119.357 -0.681 RESID 367 (N): HA 4.611 4.611 4.373 0.238 RESID 367 (N): CA 54.081 54.081 54.400 -0.319 RESID 367 (N): CB 37.313 37.313 38.610 -1.297 RESID 367 (N): H 9.339 9.339 8.887 0.452 RESID 368 (V): N 115.643 115.643 118.329 -2.686 RESID 368 (V): HA 5.119 5.119 4.127 0.992 RESID 368 (V): CA 60.907 60.907 62.506 -1.599 RESID 368 (V): CB 33.792 33.792 32.365 1.427 RESID 368 (V): H 7.280 7.280 7.520 -0.240 RESID 369 (V): N 121.508 121.508 120.612 0.896 RESID 369 (V): HA 4.349 4.349 3.762 0.587 RESID 369 (V): CA 59.471 59.471 59.264 0.207 RESID 369 (V): CB 35.682 35.682 35.571 0.111 RESID 369 (V): H 8.851 8.851 7.629 1.222 RESID 370 (G): N 105.193 105.193 108.292 -3.099 RESID 370 (G): CA 43.535 43.535 43.464 0.071 RESID 370 (G): H 7.294 7.294 7.806 -0.512 RESID 371 (G): N 104.801 104.801 108.905 -4.104 RESID 371 (G): CA 47.011 47.011 44.572 2.439 RESID 371 (G): H 8.546 8.546 8.097 0.449 RESID 372 (G): N 106.869 106.869 108.424 -1.555 RESID 372 (G): CA 44.434 44.434 44.173 0.261 RESID 372 (G): H 9.196 9.196 8.017 1.179 RESID 373 (E): N 117.923 117.923 118.585 -0.662 RESID 373 (E): HA 4.499 4.499 4.117 0.382 RESID 373 (E): CA 55.544 55.544 56.418 -0.874 RESID 373 (E): CB 31.018 31.018 30.669 0.349 RESID 373 (E): H 8.384 8.384 8.530 -0.146 RESID 374 (R): N 120.877 120.877 120.241 0.636 RESID 374 (R): HA 1.388 1.388 2.894 -1.506 RESID 374 (R): CA 57.419 57.419 56.371 1.048 RESID 374 (R): CB 30.109 30.109 29.337 0.772 RESID 374 (R): H 8.280 8.280 8.371 -0.091 RESID 375 (N): N 122.499 122.499 120.861 1.638 RESID 375 (N): HA 4.773 4.773 4.826 -0.053 RESID 375 (N): CA 53.010 53.010 51.823 1.187 RESID 375 (N): CB 39.421 39.421 41.620 -2.199 RESID 375 (N): H 7.401 7.401 7.879 -0.478 RESID 376 (R): N 115.074 115.074 117.736 -2.662 RESID 376 (R): HA 4.468 4.468 4.372 0.096 RESID 376 (R): CA 58.536 58.536 56.690 1.846 RESID 376 (R): CB 29.990 29.990 28.070 1.920 RESID 376 (R): H 8.345 8.345 9.056 -0.711 RESID 377 (L): N 121.453 121.453 122.063 -0.610 RESID 377 (L): HA 5.292 5.292 4.765 0.527 RESID 377 (L): CA 54.172 54.172 54.146 0.026 RESID 377 (L): CB 44.954 44.954 44.542 0.412 RESID 377 (L): H 7.998 7.998 8.035 -0.037 RESID 378 (I): N 125.635 125.635 127.792 -2.157 RESID 378 (I): HA 5.020 5.020 4.754 0.266 RESID 378 (I): CA 57.333 57.333 58.567 -1.234 RESID 378 (I): CB 39.954 39.954 39.168 0.786 RESID 378 (I): H 9.929 9.929 9.128 0.801 RESID 379 (Y): N 127.743 127.743 129.876 -2.133 RESID 379 (Y): HA 4.888 4.888 4.882 0.006 RESID 379 (Y): CA 57.413 57.413 56.986 0.427 RESID 379 (Y): CB 41.857 41.857 40.331 1.526 RESID 379 (Y): H 9.537 9.537 9.329 0.208 RESID 380 (C): N 127.976 127.976 129.291 -1.315 RESID 380 (C): HA 5.714 5.714 5.523 0.191 RESID 380 (C): CA 55.928 55.928 55.950 -0.021 RESID 380 (C): CB 29.477 29.477 30.393 -0.916 RESID 380 (C): H 8.654 8.654 8.732 -0.078 RESID 381 (S): N 121.855 121.855 121.999 -0.144 RESID 381 (S): HA 5.571 5.571 5.285 0.286 RESID 381 (S): CA 56.598 56.598 56.690 -0.091 RESID 381 (S): CB 66.425 66.425 66.522 -0.097 RESID 381 (S): H 9.601 9.601 9.159 0.442 RESID 382 (N): N 115.900 115.900 117.435 -1.535 RESID 382 (N): HA 4.615 4.615 4.414 0.201 RESID 382 (N): CA 54.087 54.087 54.231 -0.144 RESID 382 (N): CB 38.633 38.633 37.880 0.753 RESID 382 (N): H 8.339 8.339 8.656 -0.317 RESID 383 (L): N 115.831 115.831 119.838 -4.007 RESID 383 (L): HA 4.459 4.459 4.485 -0.026 RESID 383 (L): CA 54.323 54.323 54.644 -0.321 RESID 383 (L): CB 41.547 41.547 41.713 -0.166 RESID 383 (L): H 9.077 9.077 7.735 1.342 RESID 384 (P): HA 4.724 4.724 4.530 0.194 RESID 384 (P): CA 63.157 63.157 62.489 0.668 RESID 384 (P): CB 31.730 31.730 32.320 -0.590 RESID 385 (F): N 126.487 126.487 123.794 2.693 RESID 385 (F): HA 4.720 4.720 4.337 0.383 RESID 385 (F): CA 59.433 59.433 59.901 -0.468 RESID 385 (F): CB 37.446 37.446 39.221 -1.775 RESID 385 (F): H 9.537 9.537 8.961 0.576 RESID 386 (S): N 111.529 111.529 113.496 -1.967 RESID 386 (S): HA 4.583 4.583 4.465 0.118 RESID 386 (S): CA 58.530 58.530 58.647 -0.117 RESID 386 (S): CB 63.170 63.170 63.179 -0.009 RESID 386 (S): H 8.155 8.155 8.162 -0.007 RESID 387 (T): N 120.174 120.174 117.353 2.821 RESID 387 (T): HA 4.219 4.219 4.213 0.006 RESID 387 (T): CA 65.865 65.865 64.466 1.399 RESID 387 (T): CB 69.511 69.511 69.683 -0.172 RESID 387 (T): H 7.749 7.749 7.366 0.383 RESID 388 (A): N 131.537 131.537 125.772 5.765 RESID 388 (A): HA 5.097 5.097 4.731 0.366 RESID 388 (A): CA 50.214 50.214 50.688 -0.474 RESID 388 (A): CB 21.623 21.623 21.577 0.046 RESID 388 (A): H 9.811 9.811 8.414 1.397 RESID 389 (K): N 123.180 123.180 122.419 0.761 RESID 389 (K): HA 4.046 4.046 4.002 0.044 RESID 389 (K): CA 61.414 61.414 59.874 1.540 RESID 389 (K): CB 32.481 32.481 32.389 0.092 RESID 389 (K): H 9.292 9.292 9.047 0.245 RESID 390 (S): N 111.090 111.090 112.336 -1.246 RESID 390 (S): HA 4.451 4.451 4.278 0.173 RESID 390 (S): CA 61.697 61.697 60.870 0.827 RESID 390 (S): CB 61.736 61.736 62.766 -1.030 RESID 390 (S): H 8.803 8.803 8.482 0.321 RESID 391 (D): N 120.920 120.920 123.875 -2.955 RESID 391 (D): HA 4.720 4.720 4.616 0.104 RESID 391 (D): CA 57.324 57.324 56.887 0.437 RESID 391 (D): CB 41.457 41.457 41.113 0.344 RESID 391 (D): H 7.309 7.309 7.707 -0.399 RESID 392 (L): N 118.028 118.028 122.118 -4.090 RESID 392 (L): HA 4.229 4.229 4.115 0.114 RESID 392 (L): CA 57.555 57.555 58.406 -0.851 RESID 392 (L): CB 42.327 42.327 42.205 0.122 RESID 392 (L): H 8.117 8.117 8.519 -0.402 RESID 393 (Y): N 118.029 118.029 118.444 -0.415 RESID 393 (Y): HA 3.983 3.983 3.954 0.029 RESID 393 (Y): CA 64.047 64.047 62.566 1.482 RESID 393 (Y): CB 38.014 38.014 38.072 -0.058 RESID 393 (Y): H 7.979 7.979 8.526 -0.547 RESID 394 (D): N 117.161 117.161 118.848 -1.687 RESID 394 (D): HA 4.564 4.564 4.359 0.205 RESID 394 (D): CA 57.607 57.607 57.079 0.528 RESID 394 (D): CB 40.619 40.619 41.021 -0.402 RESID 394 (D): H 8.104 8.104 7.769 0.335 RESID 395 (L): N 117.683 117.683 120.516 -2.833 RESID 395 (L): HA 4.363 4.363 3.866 0.497 RESID 395 (L): CA 57.470 57.470 57.978 -0.508 RESID 395 (L): CB 42.586 42.586 41.795 0.791 RESID 395 (L): H 7.967 7.967 8.020 -0.053 RESID 396 (F): N 116.010 116.010 116.380 -0.370 RESID 396 (F): HA 4.223 4.223 4.469 -0.246 RESID 396 (F): CA 63.243 63.243 60.490 2.753 RESID 396 (F): CB 37.506 37.506 38.703 -1.197 RESID 396 (F): H 8.825 8.825 8.194 0.631 RESID 397 (E): N 120.436 120.436 119.340 1.096 RESID 397 (E): HA 5.502 5.502 4.178 1.324 RESID 397 (E): CA 58.463 58.463 58.539 -0.076 RESID 397 (E): CB 28.981 28.981 29.347 -0.366 RESID 397 (E): H 9.212 9.212 8.093 1.119 RESID 398 (T): N 109.592 109.592 112.724 -3.132 RESID 398 (T): HA 4.338 4.338 4.088 0.250 RESID 398 (T): CA 64.804 64.804 65.044 -0.240 RESID 398 (T): CB 69.590 69.590 68.440 1.150 RESID 398 (T): H 7.480 7.480 7.550 -0.070 RESID 399 (I): N 119.695 119.695 119.917 -0.222 RESID 399 (I): HA 4.134 4.134 3.775 0.359 RESID 399 (I): CA 60.923 60.923 62.686 -1.763 RESID 399 (I): CB 37.587 37.587 38.036 -0.449 RESID 399 (I): H 7.296 7.296 7.610 -0.314 RESID 400 (G): N 104.024 104.024 104.121 -0.097 RESID 400 (G): CA 44.798 44.798 44.941 -0.143 RESID 400 (G): H 7.314 7.314 7.559 -0.245 RESID 401 (K): N 117.442 117.442 119.408 -1.966 RESID 401 (K): HA 4.494 4.494 4.770 -0.276 RESID 401 (K): CA 58.091 58.091 54.861 3.230 RESID 401 (K): CB 33.144 33.144 36.450 -3.306 RESID 401 (K): H 8.481 8.481 7.925 0.556 RESID 402 (V): N 129.759 129.759 118.235 11.524 RESID 402 (V): HA 4.204 4.204 4.201 0.003 RESID 402 (V): CA 61.597 61.597 61.615 -0.018 RESID 402 (V): CB 34.120 34.120 35.466 -1.346 RESID 402 (V): H 9.525 9.525 8.423 1.102 RESID 403 (N): N 125.421 125.421 123.145 2.276 RESID 403 (N): HA 4.950 4.950 4.914 0.036 RESID 403 (N): CA 54.198 54.198 53.918 0.280 RESID 403 (N): CB 39.398 39.398 40.502 -1.105 RESID 403 (N): H 9.127 9.127 9.077 0.050 RESID 404 (N): N 114.950 114.950 119.414 -4.464 RESID 404 (N): HA 4.935 4.935 4.830 0.105 RESID 404 (N): CA 52.914 52.914 53.050 -0.136 RESID 404 (N): CB 42.671 42.671 39.392 3.279 RESID 404 (N): H 7.571 7.571 7.419 0.152 RESID 405 (A): N 125.156 125.156 127.167 -2.011 RESID 405 (A): HA 5.218 5.218 5.338 -0.120 RESID 405 (A): CA 51.957 51.957 50.568 1.389 RESID 405 (A): CB 21.305 21.305 21.796 -0.491 RESID 405 (A): H 8.214 8.214 7.793 0.421 RESID 406 (E): N 117.348 117.348 121.935 -4.587 RESID 406 (E): HA 4.941 4.941 4.578 0.363 RESID 406 (E): CA 54.067 54.067 55.920 -1.853 RESID 406 (E): CB 35.532 35.532 33.467 2.065 RESID 406 (E): H 8.524 8.524 9.161 -0.637 RESID 407 (L): N 121.658 121.658 124.710 -3.052 RESID 407 (L): HA 4.787 4.787 4.660 0.127 RESID 407 (L): CA 54.610 54.610 53.844 0.766 RESID 407 (L): CB 43.028 43.028 43.321 -0.292 RESID 407 (L): H 9.193 9.193 8.700 0.493 RESID 408 (R): N 120.236 120.236 124.184 -3.948 RESID 408 (R): HA 4.692 4.692 4.032 0.660 RESID 408 (R): CA 55.373 55.373 55.288 0.086 RESID 408 (R): CB 31.488 31.488 30.857 0.631 RESID 408 (R): H 8.543 8.543 8.283 0.260 RESID 409 (Y): N 129.582 129.582 122.709 6.873 RESID 409 (Y): HA 5.357 5.357 5.180 0.177 RESID 409 (Y): CA 57.021 57.021 55.545 1.476 RESID 409 (Y): CB 41.020 41.020 40.556 0.464 RESID 409 (Y): H 9.225 9.225 8.236 0.989 RESID 410 (D): N 121.492 121.492 122.242 -0.750 RESID 410 (D): HA 4.879 4.879 4.591 0.288 RESID 410 (D): CA 52.763 52.763 55.950 -3.187 RESID 410 (D): CB 41.036 41.036 42.025 -0.989 RESID 410 (D): H 9.465 9.465 8.758 0.707 RESID 411 (S): N 112.941 112.941 114.498 -1.557 RESID 411 (S): HA 4.466 4.466 4.384 0.082 RESID 411 (S): CA 61.313 61.313 60.667 0.646 RESID 411 (S): CB 62.961 62.961 63.243 -0.282 RESID 411 (S): H 8.707 8.707 8.839 -0.132 RESID 412 (K): N 120.869 120.869 118.196 2.673 RESID 412 (K): HA 4.784 4.784 4.530 0.254 RESID 412 (K): CA 55.545 55.545 56.857 -1.312 RESID 412 (K): CB 32.453 32.453 34.439 -1.986 RESID 412 (K): H 8.522 8.522 8.201 0.321 RESID 413 (G): N 109.362 109.362 106.881 2.481 RESID 413 (G): CA 45.595 45.595 44.790 0.805 RESID 413 (G): H 8.530 8.530 8.043 0.487 RESID 414 (A): N 126.379 126.379 124.765 1.614 RESID 414 (A): HA 5.094 5.094 4.543 0.551 RESID 414 (A): CA 50.147 50.147 50.155 -0.008 RESID 414 (A): CB 18.468 18.468 19.558 -1.090 RESID 414 (A): H 8.973 8.973 7.960 1.013 RESID 415 (P): HA 4.612 4.612 5.179 -0.567 RESID 415 (P): CA 63.235 63.235 62.693 0.542 RESID 415 (P): CB 33.214 33.214 32.382 0.832 RESID 416 (T): N 105.947 105.947 110.543 -4.596 RESID 416 (T): HA 4.626 4.626 4.672 -0.046 RESID 416 (T): CA 61.766 61.766 61.667 0.099 RESID 416 (T): CB 72.228 72.228 70.482 1.746 RESID 416 (T): H 8.057 8.057 8.276 -0.219 RESID 417 (G): N 113.129 113.129 110.155 2.974 RESID 417 (G): CA 46.439 46.439 45.046 1.393 RESID 417 (G): H 8.619 8.619 8.542 0.077 RESID 418 (I): N 119.665 119.665 121.059 -1.394 RESID 418 (I): HA 5.250 5.250 4.869 0.381 RESID 418 (I): CA 59.271 59.271 59.865 -0.594 RESID 418 (I): CB 40.316 40.316 41.089 -0.773 RESID 418 (I): H 7.655 7.655 7.713 -0.058 RESID 419 (A): N 126.865 126.865 127.895 -1.030 RESID 419 (A): HA 5.195 5.195 5.247 -0.052 RESID 419 (A): CA 50.233 50.233 50.233 0.000 RESID 419 (A): CB 25.826 25.826 23.166 2.660 RESID 419 (A): H 9.351 9.351 8.897 0.454 RESID 420 (V): N 117.478 117.478 118.916 -1.438 RESID 420 (V): HA 4.964 4.964 4.806 0.158 RESID 420 (V): CA 60.912 60.912 61.252 -0.340 RESID 420 (V): CB 34.342 34.342 35.932 -1.590 RESID 420 (V): H 8.341 8.341 8.904 -0.563 RESID 421 (V): N 126.379 126.379 126.108 0.271 RESID 421 (V): HA 4.453 4.453 4.279 0.174 RESID 421 (V): CA 61.204 61.204 60.832 0.372 RESID 421 (V): CB 35.675 35.675 34.945 0.730 RESID 421 (V): H 8.965 8.965 9.032 -0.067 RESID 422 (E): N 127.424 127.424 127.865 -0.441 RESID 422 (E): HA 5.155 5.155 4.987 0.168 RESID 422 (E): CA 54.843 54.843 54.530 0.313 RESID 422 (E): CB 33.800 33.800 31.937 1.863 RESID 422 (E): H 9.421 9.421 8.893 0.528 RESID 423 (Y): N 128.132 128.132 126.655 1.477 RESID 423 (Y): HA 4.901 4.901 4.476 0.425 RESID 423 (Y): CA 61.370 61.370 59.509 1.861 RESID 423 (Y): CB 39.371 39.371 39.513 -0.142 RESID 423 (Y): H 8.849 8.849 8.257 0.592 RESID 424 (D): N 119.634 119.634 119.434 0.200 RESID 424 (D): HA 4.773 4.773 4.585 0.188 RESID 424 (D): CA 57.439 57.439 55.829 1.610 RESID 424 (D): CB 42.747 42.747 41.610 1.137 RESID 424 (D): H 8.220 8.220 8.822 -0.602 RESID 425 (N): N 115.552 115.552 115.486 0.066 RESID 425 (N): HA 5.258 5.258 4.890 0.368 RESID 425 (N): CA 51.376 51.376 52.526 -1.151 RESID 425 (N): CB 41.034 41.034 41.311 -0.277 RESID 425 (N): H 9.411 9.411 7.699 1.712 RESID 426 (V): N 126.520 126.520 122.519 4.001 RESID 426 (V): HA 3.917 3.917 3.902 0.015 RESID 426 (V): CA 65.190 65.190 64.913 0.277 RESID 426 (V): CB 31.822 31.822 32.220 -0.398 RESID 426 (V): H 9.154 9.154 8.908 0.246 RESID 427 (D): N 120.717 120.717 118.355 2.362 RESID 427 (D): HA 4.578 4.578 4.493 0.085 RESID 427 (D): CA 57.344 57.344 57.034 0.310 RESID 427 (D): CB 40.033 40.033 40.084 -0.051 RESID 427 (D): H 8.305 8.305 8.614 -0.309 RESID 428 (D): N 117.482 117.482 120.564 -3.082 RESID 428 (D): HA 4.462 4.462 4.258 0.204 RESID 428 (D): CA 56.490 56.490 56.769 -0.279 RESID 428 (D): CB 40.053 40.053 40.480 -0.427 RESID 428 (D): H 7.600 7.600 7.745 -0.145 RESID 429 (A): N 123.645 123.645 122.584 1.061 RESID 429 (A): HA 3.854 3.854 3.717 0.137 RESID 429 (A): CA 55.884 55.884 55.148 0.736 RESID 429 (A): CB 18.426 18.426 18.386 0.040 RESID 429 (A): H 7.153 7.153 7.433 -0.280 RESID 430 (D): N 115.821 115.821 117.187 -1.366 RESID 430 (D): HA 4.478 4.478 4.474 0.004 RESID 430 (D): CA 57.568 57.568 56.816 0.752 RESID 430 (D): CB 40.307 40.307 41.015 -0.708 RESID 430 (D): H 8.029 8.029 7.794 0.235 RESID 431 (V): N 120.911 120.911 119.377 1.534 RESID 431 (V): HA 3.861 3.861 3.800 0.061 RESID 431 (V): CA 65.987 65.987 65.302 0.685 RESID 431 (V): CB 31.505 31.505 32.350 -0.845 RESID 431 (V): H 7.509 7.509 7.337 0.172 RESID 432 (C): N 121.808 121.808 120.508 1.300 RESID 432 (C): HA 3.953 3.953 3.973 -0.020 RESID 432 (C): CA 63.307 63.307 63.905 -0.598 RESID 432 (C): CB 26.151 26.151 27.269 -1.118 RESID 432 (C): H 8.601 8.601 8.156 0.445 RESID 433 (I): N 117.428 117.428 116.264 1.164 RESID 433 (I): HA 3.576 3.576 3.838 -0.262 RESID 433 (I): CA 65.891 65.891 63.899 1.992 RESID 433 (I): CB 38.339 38.339 37.514 0.825 RESID 433 (I): H 7.724 7.724 8.063 -0.339 RESID 434 (E): N 117.961 117.961 118.065 -0.104 RESID 434 (E): HA 4.196 4.196 4.315 -0.119 RESID 434 (E): CA 59.655 59.655 57.409 2.246 RESID 434 (E): CB 30.386 30.386 30.883 -0.497 RESID 434 (E): H 7.663 7.663 7.858 -0.195 RESID 435 (R): N 114.681 114.681 118.912 -4.231 RESID 435 (R): HA 4.510 4.510 4.240 0.270 RESID 435 (R): CA 58.258 58.258 58.538 -0.280 RESID 435 (R): CB 31.932 31.932 31.136 0.796 RESID 435 (R): H 9.001 9.001 8.316 0.685 RESID 436 (L): N 115.828 115.828 117.046 -1.218 RESID 436 (L): HA 4.808 4.808 4.435 0.373 RESID 436 (L): CA 54.863 54.863 55.509 -0.646 RESID 436 (L): CB 43.002 43.002 42.930 0.072 RESID 436 (L): H 9.081 9.081 8.320 0.761 RESID 437 (N): N 117.474 117.474 117.551 -0.077 RESID 437 (N): HA 4.795 4.795 4.553 0.242 RESID 437 (N): CA 56.019 56.019 55.022 0.997 RESID 437 (N): CB 38.676 38.676 38.396 0.280 RESID 437 (N): H 7.877 7.877 7.815 0.062 RESID 438 (N): N 122.633 122.633 115.135 7.498 RESID 438 (N): HA 4.594 4.594 4.832 -0.238 RESID 438 (N): CA 55.766 55.766 52.851 2.915 RESID 438 (N): CB 38.424 38.424 39.926 -1.502 RESID 438 (N): H 9.348 9.348 7.775 1.573 RESID 439 (Y): N 121.536 121.536 123.041 -1.505 RESID 439 (Y): HA 4.598 4.598 4.499 0.099 RESID 439 (Y): CA 58.010 58.010 58.299 -0.289 RESID 439 (Y): CB 40.883 40.883 39.464 1.419 RESID 439 (Y): H 8.130 8.130 7.772 0.358 RESID 440 (N): N 126.630 126.630 127.223 -0.593 RESID 440 (N): HA 5.138 5.138 4.667 0.471 RESID 440 (N): CA 53.649 53.649 53.660 -0.011 RESID 440 (N): CB 39.446 39.446 38.246 1.200 RESID 440 (N): H 8.066 8.066 8.493 -0.427 RESID 441 (Y): N 129.758 129.758 126.525 3.233 RESID 441 (Y): HA 4.944 4.944 4.411 0.533 RESID 441 (Y): CA 55.910 55.910 56.450 -0.540 RESID 441 (Y): CB 41.290 41.290 40.205 1.085 RESID 441 (Y): H 9.249 9.249 8.562 0.687 RESID 442 (G): N 114.955 114.955 117.280 -2.325 RESID 442 (G): CA 46.869 46.869 45.399 1.470 RESID 442 (G): H 8.736 8.736 8.883 -0.147 RESID 443 (G): N 103.860 103.860 106.057 -2.197 RESID 443 (G): CA 45.179 45.179 44.854 0.325 RESID 443 (G): H 7.790 7.790 8.142 -0.352 RESID 444 (C): N 120.702 120.702 120.066 0.636 RESID 444 (C): HA 4.711 4.711 4.598 0.113 RESID 444 (C): CA 58.227 58.227 57.611 0.616 RESID 444 (C): CB 31.053 31.053 29.806 1.247 RESID 444 (C): H 7.768 7.768 7.704 0.064 RESID 445 (D): N 122.912 122.912 127.231 -4.319 RESID 445 (D): HA 5.079 5.079 4.678 0.401 RESID 445 (D): CA 53.795 53.795 54.183 -0.388 RESID 445 (D): CB 40.366 40.366 40.261 0.105 RESID 445 (D): H 8.674 8.674 8.679 -0.005 RESID 446 (L): N 127.057 127.057 127.414 -0.357 RESID 446 (L): HA 4.580 4.580 4.186 0.394 RESID 446 (L): CA 56.412 56.412 55.791 0.621 RESID 446 (L): CB 42.372 42.372 42.671 -0.299 RESID 446 (L): H 9.273 9.273 8.062 1.211 RESID 447 (D): N 122.705 122.705 122.266 0.439 RESID 447 (D): HA 5.476 5.476 4.936 0.539 RESID 447 (D): CA 53.132 53.132 53.560 -0.428 RESID 447 (D): CB 42.474 42.474 42.797 -0.323 RESID 447 (D): H 8.425 8.425 8.374 0.051 RESID 448 (I): N 126.467 126.467 124.347 2.120 RESID 448 (I): HA 5.454 5.454 5.084 0.370 RESID 448 (I): CA 59.710 59.710 59.281 0.429 RESID 448 (I): CB 41.026 41.026 40.717 0.309 RESID 448 (I): H 8.872 8.872 8.635 0.237 RESID 449 (S): N 120.237 120.237 119.124 1.113 RESID 449 (S): HA 4.684 4.684 4.665 0.019 RESID 449 (S): CA 57.284 57.284 56.181 1.103 RESID 449 (S): CB 65.778 65.778 65.352 0.426 RESID 449 (S): H 9.180 9.180 8.958 0.222 RESID 450 (Y): N 117.928 117.928 121.466 -3.538 RESID 450 (Y): HA 5.060 5.060 4.788 0.272 RESID 450 (Y): CA 59.237 59.237 60.005 -0.768 RESID 450 (Y): CB 38.449 38.449 38.793 -0.344 RESID 450 (Y): H 8.369 8.369 8.859 -0.490 RESID 451 (A): N 123.741 123.741 125.273 -1.532 RESID 451 (A): HA 4.974 4.974 4.872 0.102 RESID 451 (A): CA 51.045 51.045 51.419 -0.374 RESID 451 (A): CB 20.806 20.806 19.961 0.845 RESID 451 (A): H 9.552 9.552 8.894 0.658 RESID 452 (K): N 121.891 121.891 119.958 1.933 RESID 452 (K): HA 4.679 4.679 4.535 0.144 RESID 452 (K): CA 55.081 55.081 55.109 -0.028 RESID 452 (K): CB 35.660 35.660 32.952 2.708 RESID 452 (K): H 9.301 9.301 8.405 0.896 RESID 453 (R): N 125.493 125.493 121.849 3.644 RESID 453 (R): HA 4.841 4.841 4.232 0.609 RESID 453 (R): CA 56.649 56.649 56.802 -0.153 RESID 453 (R): CB 30.144 30.144 30.037 0.107 RESID 453 (R): H 8.783 8.783 8.006 0.777 N HA C CA CB H RESID 357 (V): -1.022 0.134 ----- 1.017 -0.542 0.190 RESID 358 (N): -2.752 0.098 ----- 0.611 -0.195 0.147 RESID 359 (E): -1.537 0.465 ----- -0.146 0.767 -0.226 RESID 360 (E): -0.853 0.277 ----- -0.031 0.062 -0.027 RESID 361 (A): 3.635 0.377 ----- 0.197 0.137 0.385 RESID 362 (R): 1.500 0.192 ----- 1.113 0.251 0.618 RESID 363 (K): -1.202 0.262 ----- -0.609 0.415 0.212 RESID 364 (F): 2.205 0.260 ----- 2.079 0.713 0.329 RESID 365 (T): -6.890 0.031 ----- 0.246 0.058 -0.161 RESID 366 (E): 1.952 0.029 ----- 0.769 -0.037 0.228 RESID 367 (N): -0.681 0.238 ----- -0.319 -1.297 0.452 RESID 368 (V): -2.686 0.992 ----- -1.599 1.427 -0.240 RESID 369 (V): 0.896 0.587 ----- 0.207 0.111 1.222 RESID 370 (G): -3.099 ----- ----- 0.071 ----- -0.512 RESID 371 (G): -4.104 ----- ----- 2.439 ----- 0.449 RESID 372 (G): -1.555 ----- ----- 0.261 ----- 1.179 RESID 373 (E): -0.662 0.382 ----- -0.874 0.349 -0.146 RESID 374 (R): 0.636 -1.506 ----- 1.048 0.772 -0.091 RESID 375 (N): 1.638 -0.053 ----- 1.187 -2.199 -0.478 RESID 376 (R): -2.662 0.096 ----- 1.846 1.920 -0.711 RESID 377 (L): -0.610 0.527 ----- 0.026 0.412 -0.037 RESID 378 (I): -2.157 0.266 ----- -1.234 0.786 0.801 RESID 379 (Y): -2.133 0.006 ----- 0.427 1.526 0.208 RESID 380 (C): -1.315 0.191 ----- -0.021 -0.916 -0.078 RESID 381 (S): -0.144 0.286 ----- -0.091 -0.097 0.442 RESID 382 (N): -1.535 0.201 ----- -0.144 0.753 -0.317 RESID 383 (L): -4.007 -0.026 ----- -0.321 -0.166 1.342 RESID 384 (P): ----- 0.194 ----- 0.668 -0.590 ----- RESID 385 (F): 2.693 0.383 ----- -0.468 -1.775 0.576 RESID 386 (S): -1.967 0.118 ----- -0.117 -0.009 -0.007 RESID 387 (T): 2.821 0.006 ----- 1.399 -0.172 0.383 RESID 388 (A): 5.765 0.366 ----- -0.474 0.046 1.397 RESID 389 (K): 0.761 0.044 ----- 1.540 0.092 0.245 RESID 390 (S): -1.246 0.173 ----- 0.827 -1.030 0.321 RESID 391 (D): -2.955 0.104 ----- 0.437 0.344 -0.399 RESID 392 (L): -4.090 0.114 ----- -0.851 0.122 -0.402 RESID 393 (Y): -0.415 0.029 ----- 1.482 -0.058 -0.547 RESID 394 (D): -1.687 0.205 ----- 0.528 -0.402 0.335 RESID 395 (L): -2.833 0.497 ----- -0.508 0.791 -0.053 RESID 396 (F): -0.370 -0.246 ----- 2.753 -1.197 0.631 RESID 397 (E): 1.096 1.324 ----- -0.076 -0.366 1.119 RESID 398 (T): -3.132 0.250 ----- -0.240 1.150 -0.070 RESID 399 (I): -0.222 0.359 ----- -1.763 -0.449 -0.314 RESID 400 (G): -0.097 ----- ----- -0.143 ----- -0.245 RESID 401 (K): -1.966 -0.276 ----- 3.230 -3.306 0.556 RESID 402 (V): 11.524 0.003 ----- -0.018 -1.346 1.102 RESID 403 (N): 2.276 0.036 ----- 0.280 -1.105 0.050 RESID 404 (N): -4.464 0.105 ----- -0.136 3.279 0.152 RESID 405 (A): -2.011 -0.120 ----- 1.389 -0.491 0.421 RESID 406 (E): -4.587 0.363 ----- -1.853 2.065 -0.637 RESID 407 (L): -3.052 0.127 ----- 0.766 -0.292 0.493 RESID 408 (R): -3.948 0.660 ----- 0.086 0.631 0.260 RESID 409 (Y): 6.873 0.177 ----- 1.476 0.464 0.989 RESID 410 (D): -0.750 0.288 ----- -3.187 -0.989 0.707 RESID 411 (S): -1.557 0.082 ----- 0.646 -0.282 -0.132 RESID 412 (K): 2.673 0.254 ----- -1.312 -1.986 0.321 RESID 413 (G): 2.481 ----- ----- 0.805 ----- 0.487 RESID 414 (A): 1.614 0.551 ----- -0.008 -1.090 1.013 RESID 415 (P): ----- -0.567 ----- 0.542 0.832 ----- RESID 416 (T): -4.596 -0.046 ----- 0.099 1.746 -0.219 RESID 417 (G): 2.974 ----- ----- 1.393 ----- 0.077 RESID 418 (I): -1.394 0.381 ----- -0.594 -0.773 -0.058 RESID 419 (A): -1.030 -0.052 ----- 0.000 2.660 0.454 RESID 420 (V): -1.438 0.158 ----- -0.340 -1.590 -0.563 RESID 421 (V): 0.271 0.174 ----- 0.372 0.730 -0.067 RESID 422 (E): -0.441 0.168 ----- 0.313 1.863 0.528 RESID 423 (Y): 1.477 0.425 ----- 1.861 -0.142 0.592 RESID 424 (D): 0.200 0.188 ----- 1.610 1.137 -0.602 RESID 425 (N): 0.066 0.368 ----- -1.151 -0.277 1.712 RESID 426 (V): 4.001 0.015 ----- 0.277 -0.398 0.246 RESID 427 (D): 2.362 0.085 ----- 0.310 -0.051 -0.309 RESID 428 (D): -3.082 0.204 ----- -0.279 -0.427 -0.145 RESID 429 (A): 1.061 0.137 ----- 0.736 0.040 -0.280 RESID 430 (D): -1.366 0.004 ----- 0.752 -0.708 0.235 RESID 431 (V): 1.534 0.061 ----- 0.685 -0.845 0.172 RESID 432 (C): 1.300 -0.020 ----- -0.598 -1.118 0.445 RESID 433 (I): 1.164 -0.262 ----- 1.992 0.825 -0.339 RESID 434 (E): -0.104 -0.119 ----- 2.246 -0.497 -0.195 RESID 435 (R): -4.231 0.270 ----- -0.280 0.796 0.685 RESID 436 (L): -1.218 0.373 ----- -0.646 0.072 0.761 RESID 437 (N): -0.077 0.242 ----- 0.997 0.280 0.062 RESID 438 (N): 7.498 -0.238 ----- 2.915 -1.502 1.573 RESID 439 (Y): -1.505 0.099 ----- -0.289 1.419 0.358 RESID 440 (N): -0.593 0.471 ----- -0.011 1.200 -0.427 RESID 441 (Y): 3.233 0.533 ----- -0.540 1.085 0.687 RESID 442 (G): -2.325 ----- ----- 1.470 ----- -0.147 RESID 443 (G): -2.197 ----- ----- 0.325 ----- -0.352 RESID 444 (C): 0.636 0.113 ----- 0.616 1.247 0.064 RESID 445 (D): -4.319 0.401 ----- -0.388 0.105 -0.005 RESID 446 (L): -0.357 0.394 ----- 0.621 -0.299 1.211 RESID 447 (D): 0.439 0.539 ----- -0.428 -0.323 0.051 RESID 448 (I): 2.120 0.370 ----- 0.429 0.309 0.237 RESID 449 (S): 1.113 0.019 ----- 1.103 0.426 0.222 RESID 450 (Y): -3.538 0.272 ----- -0.768 -0.344 -0.490 RESID 451 (A): -1.532 0.102 ----- -0.374 0.845 0.658 RESID 452 (K): 1.933 0.144 ----- -0.028 2.708 0.896 RESID 453 (R): 3.644 0.609 ----- -0.153 0.107 0.777 DATA CS_STAT_INFO N RMS: 2.857 ppm Count: 95 Average Difference: 0.297 +/- 2.857 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 106 Average Difference: -0.197 +/- 0.336 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: 1.084 ppm Count: 98 Average Difference: -0.315 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 90 Average Difference: -0.069 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 95 Average Difference: -0.236 +/- 0.531 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.493 0.277 RESID 356 (S): CA 58.321 58.321 59.082 -0.761 RESID 356 (S): CB 64.174 64.174 63.291 0.883 RESID 357 (V): N 121.456 121.456 116.386 5.070 RESID 357 (V): HA 4.324 4.324 4.318 0.006 RESID 357 (V): CA 62.889 62.889 61.092 1.797 RESID 357 (V): CB 32.930 32.930 33.754 -0.824 RESID 357 (V): H 8.587 8.587 7.504 1.083 RESID 358 (N): N 121.843 121.843 118.142 3.701 RESID 358 (N): HA 4.936 4.936 5.026 -0.090 RESID 358 (N): CA 53.511 53.511 52.514 0.997 RESID 358 (N): CB 38.739 38.739 42.208 -3.469 RESID 358 (N): H 8.707 8.707 8.330 0.377 RESID 359 (E): N 122.284 122.284 121.890 0.394 RESID 359 (E): HA 4.379 4.379 4.088 0.291 RESID 359 (E): CA 58.808 58.808 59.475 -0.667 RESID 359 (E): CB 30.002 30.002 29.406 0.596 RESID 359 (E): H 8.757 8.757 8.923 -0.166 RESID 360 (E): N 119.821 119.821 119.220 0.601 RESID 360 (E): HA 4.317 4.317 4.148 0.169 RESID 360 (E): CA 59.132 59.132 58.719 0.413 RESID 360 (E): CB 29.336 29.336 28.675 0.661 RESID 360 (E): H 8.696 8.696 8.852 -0.156 RESID 361 (A): N 123.471 123.471 122.148 1.323 RESID 361 (A): HA 4.410 4.410 4.292 0.118 RESID 361 (A): CA 54.949 54.949 54.505 0.444 RESID 361 (A): CB 18.709 18.709 18.295 0.414 RESID 361 (A): H 8.283 8.283 7.554 0.729 RESID 362 (R): N 119.019 119.019 118.397 0.622 RESID 362 (R): HA 4.376 4.376 4.179 0.197 RESID 362 (R): CA 58.806 58.806 58.285 0.521 RESID 362 (R): CB 30.231 30.231 29.895 0.336 RESID 362 (R): H 8.237 8.237 7.686 0.551 RESID 363 (K): N 118.549 118.549 119.432 -0.883 RESID 363 (K): HA 4.317 4.317 4.098 0.219 RESID 363 (K): CA 58.595 58.595 59.455 -0.860 RESID 363 (K): CB 32.524 32.524 32.064 0.460 RESID 363 (K): H 8.429 8.429 8.198 0.231 RESID 364 (F): N 119.023 119.023 117.731 1.292 RESID 364 (F): HA 4.598 4.598 4.292 0.306 RESID 364 (F): CA 61.240 61.240 59.470 1.770 RESID 364 (F): CB 40.211 40.211 39.439 0.772 RESID 364 (F): H 8.247 8.247 8.246 0.001 RESID 365 (T): N 102.103 102.103 107.761 -5.658 RESID 365 (T): HA 4.370 4.370 4.328 0.042 RESID 365 (T): CA 61.774 61.774 61.864 -0.090 RESID 365 (T): CB 70.321 70.321 70.777 -0.456 RESID 365 (T): H 7.761 7.761 7.763 -0.002 RESID 366 (E): N 124.823 124.823 123.056 1.767 RESID 366 (E): HA 4.474 4.474 4.354 0.120 RESID 366 (E): CA 57.183 57.183 56.859 0.324 RESID 366 (E): CB 30.673 30.673 31.062 -0.389 RESID 366 (E): H 7.940 7.940 8.196 -0.256 RESID 367 (N): N 118.676 118.676 119.263 -0.587 RESID 367 (N): HA 4.611 4.611 4.408 0.203 RESID 367 (N): CA 54.081 54.081 54.571 -0.490 RESID 367 (N): CB 37.313 37.313 37.400 -0.087 RESID 367 (N): H 9.339 9.339 8.881 0.458 RESID 368 (V): N 115.643 115.643 118.573 -2.930 RESID 368 (V): HA 5.119 5.119 4.316 0.803 RESID 368 (V): CA 60.907 60.907 62.541 -1.634 RESID 368 (V): CB 33.792 33.792 32.279 1.513 RESID 368 (V): H 7.280 7.280 7.302 -0.022 RESID 369 (V): N 121.508 121.508 121.004 0.504 RESID 369 (V): HA 4.349 4.349 3.915 0.434 RESID 369 (V): CA 59.471 59.471 59.184 0.287 RESID 369 (V): CB 35.682 35.682 35.309 0.373 RESID 369 (V): H 8.851 8.851 8.393 0.458 RESID 370 (G): N 105.193 105.193 110.164 -4.971 RESID 370 (G): CA 43.535 43.535 44.168 -0.633 RESID 370 (G): H 7.294 7.294 7.934 -0.640 RESID 371 (G): N 104.801 104.801 110.789 -5.988 RESID 371 (G): CA 47.011 47.011 44.792 2.219 RESID 371 (G): H 8.546 8.546 7.931 0.615 RESID 372 (G): N 106.869 106.869 108.966 -2.097 RESID 372 (G): CA 44.434 44.434 44.194 0.240 RESID 372 (G): H 9.196 9.196 8.105 1.091 RESID 373 (E): N 117.923 117.923 119.012 -1.089 RESID 373 (E): HA 4.499 4.499 4.098 0.401 RESID 373 (E): CA 55.544 55.544 56.625 -1.081 RESID 373 (E): CB 31.018 31.018 30.517 0.500 RESID 373 (E): H 8.384 8.384 8.507 -0.123 RESID 374 (R): N 120.877 120.877 120.582 0.295 RESID 374 (R): HA 1.388 1.388 2.984 -1.596 RESID 374 (R): CA 57.419 57.419 56.127 1.292 RESID 374 (R): CB 30.109 30.109 29.159 0.950 RESID 374 (R): H 8.280 8.280 8.443 -0.163 RESID 375 (N): N 122.499 122.499 122.011 0.488 RESID 375 (N): HA 4.773 4.773 4.966 -0.193 RESID 375 (N): CA 53.010 53.010 51.643 1.367 RESID 375 (N): CB 39.421 39.421 41.611 -2.190 RESID 375 (N): H 7.401 7.401 7.845 -0.444 RESID 376 (R): N 115.074 115.074 116.995 -1.921 RESID 376 (R): HA 4.468 4.468 4.247 0.221 RESID 376 (R): CA 58.536 58.536 58.279 0.257 RESID 376 (R): CB 29.990 29.990 30.096 -0.106 RESID 376 (R): H 8.345 8.345 8.716 -0.371 RESID 377 (L): N 121.453 121.453 121.030 0.423 RESID 377 (L): HA 5.292 5.292 4.744 0.548 RESID 377 (L): CA 54.172 54.172 54.968 -0.796 RESID 377 (L): CB 44.954 44.954 43.445 1.509 RESID 377 (L): H 7.998 7.998 7.587 0.411 RESID 378 (I): N 125.635 125.635 127.544 -1.909 RESID 378 (I): HA 5.020 5.020 4.780 0.240 RESID 378 (I): CA 57.333 57.333 58.601 -1.268 RESID 378 (I): CB 39.954 39.954 39.839 0.115 RESID 378 (I): H 9.929 9.929 9.113 0.816 RESID 379 (Y): N 127.743 127.743 129.687 -1.944 RESID 379 (Y): HA 4.888 4.888 4.975 -0.087 RESID 379 (Y): CA 57.413 57.413 56.675 0.738 RESID 379 (Y): CB 41.857 41.857 40.371 1.486 RESID 379 (Y): H 9.537 9.537 9.261 0.276 RESID 380 (C): N 127.976 127.976 128.864 -0.888 RESID 380 (C): HA 5.714 5.714 5.541 0.173 RESID 380 (C): CA 55.928 55.928 55.666 0.263 RESID 380 (C): CB 29.477 29.477 30.068 -0.591 RESID 380 (C): H 8.654 8.654 8.651 0.003 RESID 381 (S): N 121.855 121.855 121.452 0.403 RESID 381 (S): HA 5.571 5.571 5.267 0.304 RESID 381 (S): CA 56.598 56.598 56.681 -0.083 RESID 381 (S): CB 66.425 66.425 66.174 0.251 RESID 381 (S): H 9.601 9.601 9.023 0.578 RESID 382 (N): N 115.900 115.900 116.952 -1.052 RESID 382 (N): HA 4.615 4.615 4.422 0.193 RESID 382 (N): CA 54.087 54.087 54.153 -0.066 RESID 382 (N): CB 38.633 38.633 37.851 0.782 RESID 382 (N): H 8.339 8.339 8.670 -0.331 RESID 383 (L): N 115.831 115.831 119.559 -3.728 RESID 383 (L): HA 4.459 4.459 4.484 -0.025 RESID 383 (L): CA 54.323 54.323 54.770 -0.447 RESID 383 (L): CB 41.547 41.547 41.661 -0.114 RESID 383 (L): H 9.077 9.077 7.631 1.446 RESID 384 (P): HA 4.724 4.724 4.556 0.168 RESID 384 (P): CA 63.157 63.157 62.521 0.636 RESID 384 (P): CB 31.730 31.730 32.382 -0.652 RESID 385 (F): N 126.487 126.487 121.705 4.782 RESID 385 (F): HA 4.720 4.720 4.286 0.434 RESID 385 (F): CA 59.433 59.433 59.597 -0.164 RESID 385 (F): CB 37.446 37.446 38.973 -1.527 RESID 385 (F): H 9.537 9.537 8.895 0.642 RESID 386 (S): N 111.529 111.529 113.724 -2.195 RESID 386 (S): HA 4.583 4.583 4.530 0.053 RESID 386 (S): CA 58.530 58.530 58.556 -0.026 RESID 386 (S): CB 63.170 63.170 63.244 -0.074 RESID 386 (S): H 8.155 8.155 7.963 0.192 RESID 387 (T): N 120.174 120.174 117.656 2.518 RESID 387 (T): HA 4.219 4.219 4.197 0.022 RESID 387 (T): CA 65.865 65.865 64.445 1.420 RESID 387 (T): CB 69.511 69.511 69.660 -0.149 RESID 387 (T): H 7.749 7.749 7.432 0.317 RESID 388 (A): N 131.537 131.537 125.752 5.785 RESID 388 (A): HA 5.097 5.097 4.737 0.360 RESID 388 (A): CA 50.214 50.214 50.559 -0.345 RESID 388 (A): CB 21.623 21.623 21.594 0.029 RESID 388 (A): H 9.811 9.811 8.488 1.323 RESID 389 (K): N 123.180 123.180 122.586 0.594 RESID 389 (K): HA 4.046 4.046 4.007 0.039 RESID 389 (K): CA 61.414 61.414 59.950 1.464 RESID 389 (K): CB 32.481 32.481 32.426 0.055 RESID 389 (K): H 9.292 9.292 9.070 0.222 RESID 390 (S): N 111.090 111.090 111.914 -0.824 RESID 390 (S): HA 4.451 4.451 4.300 0.151 RESID 390 (S): CA 61.697 61.697 60.794 0.903 RESID 390 (S): CB 61.736 61.736 62.752 -1.016 RESID 390 (S): H 8.803 8.803 8.487 0.316 RESID 391 (D): N 120.920 120.920 123.834 -2.914 RESID 391 (D): HA 4.720 4.720 4.614 0.106 RESID 391 (D): CA 57.324 57.324 56.905 0.419 RESID 391 (D): CB 41.457 41.457 41.196 0.262 RESID 391 (D): H 7.309 7.309 7.696 -0.387 RESID 392 (L): N 118.028 118.028 122.088 -4.060 RESID 392 (L): HA 4.229 4.229 4.115 0.114 RESID 392 (L): CA 57.555 57.555 58.323 -0.768 RESID 392 (L): CB 42.327 42.327 42.203 0.124 RESID 392 (L): H 8.117 8.117 8.423 -0.306 RESID 393 (Y): N 118.029 118.029 118.198 -0.169 RESID 393 (Y): HA 3.983 3.983 3.932 0.051 RESID 393 (Y): CA 64.047 64.047 62.553 1.494 RESID 393 (Y): CB 38.014 38.014 38.105 -0.091 RESID 393 (Y): H 7.979 7.979 8.454 -0.475 RESID 394 (D): N 117.161 117.161 119.035 -1.874 RESID 394 (D): HA 4.564 4.564 4.382 0.182 RESID 394 (D): CA 57.607 57.607 57.130 0.477 RESID 394 (D): CB 40.619 40.619 40.921 -0.302 RESID 394 (D): H 8.104 8.104 7.735 0.369 RESID 395 (L): N 117.683 117.683 120.287 -2.604 RESID 395 (L): HA 4.363 4.363 3.932 0.431 RESID 395 (L): CA 57.470 57.470 57.632 -0.162 RESID 395 (L): CB 42.586 42.586 41.915 0.671 RESID 395 (L): H 7.967 7.967 7.908 0.059 RESID 396 (F): N 116.010 116.010 113.383 2.627 RESID 396 (F): HA 4.223 4.223 4.594 -0.371 RESID 396 (F): CA 63.243 63.243 59.327 3.916 RESID 396 (F): CB 37.506 37.506 39.480 -1.974 RESID 396 (F): H 8.825 8.825 7.807 1.018 RESID 397 (E): N 120.436 120.436 120.038 0.398 RESID 397 (E): HA 5.502 5.502 4.153 1.349 RESID 397 (E): CA 58.463 58.463 59.282 -0.819 RESID 397 (E): CB 28.981 28.981 29.078 -0.097 RESID 397 (E): H 9.212 9.212 8.076 1.136 RESID 398 (T): N 109.592 109.592 112.734 -3.142 RESID 398 (T): HA 4.338 4.338 4.147 0.191 RESID 398 (T): CA 64.804 64.804 64.149 0.655 RESID 398 (T): CB 69.590 69.590 68.709 0.881 RESID 398 (T): H 7.480 7.480 7.594 -0.114 RESID 399 (I): N 119.695 119.695 119.509 0.186 RESID 399 (I): HA 4.134 4.134 3.881 0.253 RESID 399 (I): CA 60.923 60.923 62.752 -1.829 RESID 399 (I): CB 37.587 37.587 38.376 -0.789 RESID 399 (I): H 7.296 7.296 7.590 -0.294 RESID 400 (G): N 104.024 104.024 103.770 0.254 RESID 400 (G): CA 44.798 44.798 44.976 -0.178 RESID 400 (G): H 7.314 7.314 7.494 -0.180 RESID 401 (K): N 117.442 117.442 120.037 -2.595 RESID 401 (K): HA 4.494 4.494 5.037 -0.543 RESID 401 (K): CA 58.091 58.091 55.474 2.617 RESID 401 (K): CB 33.144 33.144 36.965 -3.821 RESID 401 (K): H 8.481 8.481 8.017 0.464 RESID 402 (V): N 129.759 129.759 119.852 9.907 RESID 402 (V): HA 4.204 4.204 4.355 -0.151 RESID 402 (V): CA 61.597 61.597 61.276 0.321 RESID 402 (V): CB 34.120 34.120 35.136 -1.016 RESID 402 (V): H 9.525 9.525 9.195 0.330 RESID 403 (N): N 125.421 125.421 125.251 0.170 RESID 403 (N): HA 4.950 4.950 4.884 0.066 RESID 403 (N): CA 54.198 54.198 53.858 0.340 RESID 403 (N): CB 39.398 39.398 40.585 -1.187 RESID 403 (N): H 9.127 9.127 8.983 0.144 RESID 404 (N): N 114.950 114.950 119.773 -4.823 RESID 404 (N): HA 4.935 4.935 4.888 0.047 RESID 404 (N): CA 52.914 52.914 53.225 -0.311 RESID 404 (N): CB 42.671 42.671 39.939 2.732 RESID 404 (N): H 7.571 7.571 7.527 0.044 RESID 405 (A): N 125.156 125.156 126.833 -1.677 RESID 405 (A): HA 5.218 5.218 5.417 -0.199 RESID 405 (A): CA 51.957 51.957 50.277 1.680 RESID 405 (A): CB 21.305 21.305 22.084 -0.778 RESID 405 (A): H 8.214 8.214 7.619 0.595 RESID 406 (E): N 117.348 117.348 119.928 -2.580 RESID 406 (E): HA 4.941 4.941 4.680 0.261 RESID 406 (E): CA 54.067 54.067 55.674 -1.607 RESID 406 (E): CB 35.532 35.532 33.702 1.830 RESID 406 (E): H 8.524 8.524 8.960 -0.436 RESID 407 (L): N 121.658 121.658 123.526 -1.868 RESID 407 (L): HA 4.787 4.787 4.523 0.264 RESID 407 (L): CA 54.610 54.610 54.447 0.163 RESID 407 (L): CB 43.028 43.028 42.825 0.203 RESID 407 (L): H 9.193 9.193 8.767 0.426 RESID 408 (R): N 120.236 120.236 123.402 -3.166 RESID 408 (R): HA 4.692 4.692 4.012 0.680 RESID 408 (R): CA 55.373 55.373 55.375 -0.002 RESID 408 (R): CB 31.488 31.488 30.789 0.699 RESID 408 (R): H 8.543 8.543 8.294 0.249 RESID 409 (Y): N 129.582 129.582 124.206 5.376 RESID 409 (Y): HA 5.357 5.357 5.391 -0.034 RESID 409 (Y): CA 57.021 57.021 55.794 1.227 RESID 409 (Y): CB 41.020 41.020 41.201 -0.181 RESID 409 (Y): H 9.225 9.225 8.386 0.839 RESID 410 (D): N 121.492 121.492 122.913 -1.421 RESID 410 (D): HA 4.879 4.879 4.779 0.100 RESID 410 (D): CA 52.763 52.763 54.816 -2.054 RESID 410 (D): CB 41.036 41.036 42.432 -1.396 RESID 410 (D): H 9.465 9.465 8.246 1.219 RESID 411 (S): N 112.941 112.941 116.715 -3.774 RESID 411 (S): HA 4.466 4.466 4.307 0.159 RESID 411 (S): CA 61.313 61.313 60.766 0.547 RESID 411 (S): CB 62.961 62.961 63.482 -0.521 RESID 411 (S): H 8.707 8.707 8.841 -0.134 RESID 412 (K): N 120.869 120.869 118.203 2.666 RESID 412 (K): HA 4.784 4.784 4.570 0.214 RESID 412 (K): CA 55.545 55.545 56.758 -1.213 RESID 412 (K): CB 32.453 32.453 34.508 -2.055 RESID 412 (K): H 8.522 8.522 8.214 0.308 RESID 413 (G): N 109.362 109.362 106.810 2.552 RESID 413 (G): CA 45.595 45.595 45.138 0.457 RESID 413 (G): H 8.530 8.530 8.043 0.487 RESID 414 (A): N 126.379 126.379 122.891 3.488 RESID 414 (A): HA 5.094 5.094 4.743 0.351 RESID 414 (A): CA 50.147 50.147 49.600 0.547 RESID 414 (A): CB 18.468 18.468 20.867 -2.399 RESID 414 (A): H 8.973 8.973 7.921 1.052 RESID 415 (P): HA 4.612 4.612 5.227 -0.615 RESID 415 (P): CA 63.235 63.235 62.715 0.520 RESID 415 (P): CB 33.214 33.214 32.373 0.841 RESID 416 (T): N 105.947 105.947 111.064 -5.117 RESID 416 (T): HA 4.626 4.626 4.704 -0.078 RESID 416 (T): CA 61.766 61.766 61.148 0.618 RESID 416 (T): CB 72.228 72.228 70.688 1.540 RESID 416 (T): H 8.057 8.057 8.270 -0.213 RESID 417 (G): N 113.129 113.129 110.053 3.076 RESID 417 (G): CA 46.439 46.439 45.005 1.434 RESID 417 (G): H 8.619 8.619 8.508 0.111 RESID 418 (I): N 119.665 119.665 121.020 -1.355 RESID 418 (I): HA 5.250 5.250 4.880 0.370 RESID 418 (I): CA 59.271 59.271 59.809 -0.538 RESID 418 (I): CB 40.316 40.316 41.370 -1.054 RESID 418 (I): H 7.655 7.655 7.715 -0.060 RESID 419 (A): N 126.865 126.865 127.408 -0.543 RESID 419 (A): HA 5.195 5.195 5.199 -0.004 RESID 419 (A): CA 50.233 50.233 50.230 0.003 RESID 419 (A): CB 25.826 25.826 23.096 2.730 RESID 419 (A): H 9.351 9.351 8.918 0.433 RESID 420 (V): N 117.478 117.478 118.965 -1.487 RESID 420 (V): HA 4.964 4.964 4.844 0.120 RESID 420 (V): CA 60.912 60.912 61.185 -0.273 RESID 420 (V): CB 34.342 34.342 35.689 -1.347 RESID 420 (V): H 8.341 8.341 8.923 -0.582 RESID 421 (V): N 126.379 126.379 126.267 0.112 RESID 421 (V): HA 4.453 4.453 4.233 0.220 RESID 421 (V): CA 61.204 61.204 60.776 0.428 RESID 421 (V): CB 35.675 35.675 34.801 0.874 RESID 421 (V): H 8.965 8.965 9.010 -0.045 RESID 422 (E): N 127.424 127.424 127.884 -0.460 RESID 422 (E): HA 5.155 5.155 4.799 0.356 RESID 422 (E): CA 54.843 54.843 54.690 0.153 RESID 422 (E): CB 33.800 33.800 31.539 2.261 RESID 422 (E): H 9.421 9.421 8.875 0.546 RESID 423 (Y): N 128.132 128.132 127.415 0.717 RESID 423 (Y): HA 4.901 4.901 4.453 0.448 RESID 423 (Y): CA 61.370 61.370 59.346 2.024 RESID 423 (Y): CB 39.371 39.371 39.286 0.085 RESID 423 (Y): H 8.849 8.849 8.211 0.638 RESID 424 (D): N 119.634 119.634 119.623 0.011 RESID 424 (D): HA 4.773 4.773 4.525 0.248 RESID 424 (D): CA 57.439 57.439 56.052 1.387 RESID 424 (D): CB 42.747 42.747 41.321 1.427 RESID 424 (D): H 8.220 8.220 8.893 -0.673 RESID 425 (N): N 115.552 115.552 109.827 5.725 RESID 425 (N): HA 5.258 5.258 4.746 0.512 RESID 425 (N): CA 51.376 51.376 52.273 -0.897 RESID 425 (N): CB 41.034 41.034 40.528 0.506 RESID 425 (N): H 9.411 9.411 7.466 1.945 RESID 426 (V): N 126.520 126.520 121.224 5.296 RESID 426 (V): HA 3.917 3.917 3.896 0.021 RESID 426 (V): CA 65.190 65.190 65.333 -0.143 RESID 426 (V): CB 31.822 31.822 32.235 -0.413 RESID 426 (V): H 9.154 9.154 8.744 0.410 RESID 427 (D): N 120.717 120.717 118.977 1.740 RESID 427 (D): HA 4.578 4.578 4.438 0.140 RESID 427 (D): CA 57.344 57.344 57.106 0.238 RESID 427 (D): CB 40.033 40.033 40.781 -0.748 RESID 427 (D): H 8.305 8.305 7.930 0.375 RESID 428 (D): N 117.482 117.482 120.054 -2.572 RESID 428 (D): HA 4.462 4.462 4.191 0.271 RESID 428 (D): CA 56.490 56.490 56.822 -0.332 RESID 428 (D): CB 40.053 40.053 40.304 -0.251 RESID 428 (D): H 7.600 7.600 7.907 -0.307 RESID 429 (A): N 123.645 123.645 122.215 1.430 RESID 429 (A): HA 3.854 3.854 3.686 0.168 RESID 429 (A): CA 55.884 55.884 55.212 0.672 RESID 429 (A): CB 18.426 18.426 18.404 0.023 RESID 429 (A): H 7.153 7.153 7.390 -0.237 RESID 430 (D): N 115.821 115.821 118.233 -2.412 RESID 430 (D): HA 4.478 4.478 4.401 0.077 RESID 430 (D): CA 57.568 57.568 56.920 0.648 RESID 430 (D): CB 40.307 40.307 41.056 -0.749 RESID 430 (D): H 8.029 8.029 7.580 0.449 RESID 431 (V): N 120.911 120.911 117.929 2.982 RESID 431 (V): HA 3.861 3.861 3.669 0.192 RESID 431 (V): CA 65.987 65.987 66.606 -0.619 RESID 431 (V): CB 31.505 31.505 31.728 -0.223 RESID 431 (V): H 7.509 7.509 7.530 -0.021 RESID 432 (C): N 121.808 121.808 119.928 1.880 RESID 432 (C): HA 3.953 3.953 3.982 -0.029 RESID 432 (C): CA 63.307 63.307 63.509 -0.202 RESID 432 (C): CB 26.151 26.151 27.310 -1.159 RESID 432 (C): H 8.601 8.601 7.959 0.642 RESID 433 (I): N 117.428 117.428 115.592 1.836 RESID 433 (I): HA 3.576 3.576 3.826 -0.250 RESID 433 (I): CA 65.891 65.891 63.834 2.057 RESID 433 (I): CB 38.339 38.339 37.617 0.722 RESID 433 (I): H 7.724 7.724 7.846 -0.121 RESID 434 (E): N 117.961 117.961 116.449 1.512 RESID 434 (E): HA 4.196 4.196 4.417 -0.221 RESID 434 (E): CA 59.655 59.655 56.562 3.094 RESID 434 (E): CB 30.386 30.386 30.903 -0.517 RESID 434 (E): H 7.663 7.663 7.717 -0.054 RESID 435 (R): N 114.681 114.681 118.766 -4.085 RESID 435 (R): HA 4.510 4.510 4.449 0.061 RESID 435 (R): CA 58.258 58.258 57.597 0.661 RESID 435 (R): CB 31.932 31.932 32.080 -0.148 RESID 435 (R): H 9.001 9.001 7.939 1.062 RESID 436 (L): N 115.828 115.828 118.960 -3.132 RESID 436 (L): HA 4.808 4.808 4.275 0.533 RESID 436 (L): CA 54.863 54.863 55.638 -0.775 RESID 436 (L): CB 43.002 43.002 42.161 0.841 RESID 436 (L): H 9.081 9.081 8.160 0.921 RESID 437 (N): N 117.474 117.474 117.557 -0.083 RESID 437 (N): HA 4.795 4.795 4.635 0.160 RESID 437 (N): CA 56.019 56.019 53.897 2.123 RESID 437 (N): CB 38.676 38.676 37.420 1.256 RESID 437 (N): H 7.877 7.877 7.895 -0.018 RESID 438 (N): N 122.633 122.633 115.452 7.181 RESID 438 (N): HA 4.594 4.594 4.619 -0.025 RESID 438 (N): CA 55.766 55.766 53.822 1.944 RESID 438 (N): CB 38.424 38.424 39.298 -0.874 RESID 438 (N): H 9.348 9.348 8.165 1.183 RESID 439 (Y): N 121.536 121.536 123.526 -1.990 RESID 439 (Y): HA 4.598 4.598 4.257 0.341 RESID 439 (Y): CA 58.010 58.010 59.071 -1.061 RESID 439 (Y): CB 40.883 40.883 38.873 2.010 RESID 439 (Y): H 8.130 8.130 7.777 0.353 RESID 440 (N): N 126.630 126.630 126.840 -0.210 RESID 440 (N): HA 5.138 5.138 4.766 0.372 RESID 440 (N): CA 53.649 53.649 53.695 -0.046 RESID 440 (N): CB 39.446 39.446 38.384 1.062 RESID 440 (N): H 8.066 8.066 8.229 -0.163 RESID 441 (Y): N 129.758 129.758 126.718 3.040 RESID 441 (Y): HA 4.944 4.944 4.497 0.447 RESID 441 (Y): CA 55.910 55.910 56.742 -0.833 RESID 441 (Y): CB 41.290 41.290 40.555 0.735 RESID 441 (Y): H 9.249 9.249 8.549 0.700 RESID 442 (G): N 114.955 114.955 116.434 -1.479 RESID 442 (G): CA 46.869 46.869 45.183 1.686 RESID 442 (G): H 8.736 8.736 8.859 -0.123 RESID 443 (G): N 103.860 103.860 107.735 -3.875 RESID 443 (G): CA 45.179 45.179 44.689 0.490 RESID 443 (G): H 7.790 7.790 8.024 -0.234 RESID 444 (C): N 120.702 120.702 120.125 0.577 RESID 444 (C): HA 4.711 4.711 4.574 0.137 RESID 444 (C): CA 58.227 58.227 57.791 0.436 RESID 444 (C): CB 31.053 31.053 30.428 0.625 RESID 444 (C): H 7.768 7.768 7.828 -0.060 RESID 445 (D): N 122.912 122.912 126.476 -3.564 RESID 445 (D): HA 5.079 5.079 4.667 0.412 RESID 445 (D): CA 53.795 53.795 55.217 -1.422 RESID 445 (D): CB 40.366 40.366 40.441 -0.075 RESID 445 (D): H 8.674 8.674 8.737 -0.063 RESID 446 (L): N 127.057 127.057 125.985 1.072 RESID 446 (L): HA 4.580 4.580 4.147 0.433 RESID 446 (L): CA 56.412 56.412 55.634 0.778 RESID 446 (L): CB 42.372 42.372 42.625 -0.253 RESID 446 (L): H 9.273 9.273 7.776 1.497 RESID 447 (D): N 122.705 122.705 122.214 0.491 RESID 447 (D): HA 5.476 5.476 4.939 0.537 RESID 447 (D): CA 53.132 53.132 53.723 -0.591 RESID 447 (D): CB 42.474 42.474 43.944 -1.470 RESID 447 (D): H 8.425 8.425 8.316 0.109 RESID 448 (I): N 126.467 126.467 126.339 0.128 RESID 448 (I): HA 5.454 5.454 5.092 0.362 RESID 448 (I): CA 59.710 59.710 59.322 0.388 RESID 448 (I): CB 41.026 41.026 40.902 0.124 RESID 448 (I): H 8.872 8.872 9.044 -0.172 RESID 449 (S): N 120.237 120.237 119.322 0.915 RESID 449 (S): HA 4.684 4.684 4.668 0.016 RESID 449 (S): CA 57.284 57.284 56.048 1.236 RESID 449 (S): CB 65.778 65.778 65.584 0.194 RESID 449 (S): H 9.180 9.180 8.877 0.303 RESID 450 (Y): N 117.928 117.928 121.523 -3.595 RESID 450 (Y): HA 5.060 5.060 4.693 0.367 RESID 450 (Y): CA 59.237 59.237 60.157 -0.920 RESID 450 (Y): CB 38.449 38.449 38.479 -0.030 RESID 450 (Y): H 8.369 8.369 8.842 -0.473 RESID 451 (A): N 123.741 123.741 127.947 -4.206 RESID 451 (A): HA 4.974 4.974 4.407 0.567 RESID 451 (A): CA 51.045 51.045 51.699 -0.654 RESID 451 (A): CB 20.806 20.806 19.517 1.289 RESID 451 (A): H 9.552 9.552 8.799 0.753 RESID 452 (K): N 121.891 121.891 125.421 -3.530 RESID 452 (K): HA 4.679 4.679 4.498 0.181 RESID 452 (K): CA 55.081 55.081 55.148 -0.067 RESID 452 (K): CB 35.660 35.660 33.856 1.804 RESID 452 (K): H 9.301 9.301 8.595 0.706 RESID 453 (R): N 125.493 125.493 128.260 -2.767 RESID 453 (R): HA 4.841 4.841 4.760 0.081 RESID 453 (R): CA 56.649 56.649 55.167 1.482 RESID 453 (R): CB 30.144 30.144 30.569 -0.425 RESID 453 (R): H 8.783 8.783 8.761 0.022 N HA C CA CB H RESID 357 (V): 5.070 0.006 ----- 1.797 -0.824 1.083 RESID 358 (N): 3.701 -0.090 ----- 0.997 -3.469 0.377 RESID 359 (E): 0.394 0.291 ----- -0.667 0.596 -0.166 RESID 360 (E): 0.601 0.169 ----- 0.413 0.661 -0.156 RESID 361 (A): 1.323 0.118 ----- 0.444 0.414 0.729 RESID 362 (R): 0.622 0.197 ----- 0.521 0.336 0.551 RESID 363 (K): -0.883 0.219 ----- -0.860 0.460 0.231 RESID 364 (F): 1.292 0.306 ----- 1.770 0.772 0.001 RESID 365 (T): -5.658 0.042 ----- -0.090 -0.456 -0.002 RESID 366 (E): 1.767 0.120 ----- 0.324 -0.389 -0.256 RESID 367 (N): -0.587 0.203 ----- -0.490 -0.087 0.458 RESID 368 (V): -2.930 0.803 ----- -1.634 1.513 -0.022 RESID 369 (V): 0.504 0.434 ----- 0.287 0.373 0.458 RESID 370 (G): -4.971 ----- ----- -0.633 ----- -0.640 RESID 371 (G): -5.988 ----- ----- 2.219 ----- 0.615 RESID 372 (G): -2.097 ----- ----- 0.240 ----- 1.091 RESID 373 (E): -1.089 0.401 ----- -1.081 0.500 -0.123 RESID 374 (R): 0.295 -1.596 ----- 1.292 0.950 -0.163 RESID 375 (N): 0.488 -0.193 ----- 1.367 -2.190 -0.444 RESID 376 (R): -1.921 0.221 ----- 0.257 -0.106 -0.371 RESID 377 (L): 0.423 0.548 ----- -0.796 1.509 0.411 RESID 378 (I): -1.909 0.240 ----- -1.268 0.115 0.816 RESID 379 (Y): -1.944 -0.087 ----- 0.738 1.486 0.276 RESID 380 (C): -0.888 0.173 ----- 0.263 -0.591 0.003 RESID 381 (S): 0.403 0.304 ----- -0.083 0.251 0.578 RESID 382 (N): -1.052 0.193 ----- -0.066 0.782 -0.331 RESID 383 (L): -3.728 -0.025 ----- -0.447 -0.114 1.446 RESID 384 (P): ----- 0.168 ----- 0.636 -0.652 ----- RESID 385 (F): 4.782 0.434 ----- -0.164 -1.527 0.642 RESID 386 (S): -2.195 0.053 ----- -0.026 -0.074 0.192 RESID 387 (T): 2.518 0.022 ----- 1.420 -0.149 0.317 RESID 388 (A): 5.785 0.360 ----- -0.345 0.029 1.323 RESID 389 (K): 0.594 0.039 ----- 1.464 0.055 0.222 RESID 390 (S): -0.824 0.151 ----- 0.903 -1.016 0.316 RESID 391 (D): -2.914 0.106 ----- 0.419 0.262 -0.387 RESID 392 (L): -4.060 0.114 ----- -0.768 0.124 -0.306 RESID 393 (Y): -0.169 0.051 ----- 1.494 -0.091 -0.475 RESID 394 (D): -1.874 0.182 ----- 0.477 -0.302 0.369 RESID 395 (L): -2.604 0.431 ----- -0.162 0.671 0.059 RESID 396 (F): 2.627 -0.371 ----- 3.916 -1.974 1.018 RESID 397 (E): 0.398 1.349 ----- -0.819 -0.097 1.136 RESID 398 (T): -3.142 0.191 ----- 0.655 0.881 -0.114 RESID 399 (I): 0.186 0.253 ----- -1.829 -0.789 -0.294 RESID 400 (G): 0.254 ----- ----- -0.178 ----- -0.180 RESID 401 (K): -2.595 -0.543 ----- 2.617 -3.821 0.464 RESID 402 (V): 9.907 -0.151 ----- 0.321 -1.016 0.330 RESID 403 (N): 0.170 0.066 ----- 0.340 -1.187 0.144 RESID 404 (N): -4.823 0.047 ----- -0.311 2.732 0.044 RESID 405 (A): -1.677 -0.199 ----- 1.680 -0.778 0.595 RESID 406 (E): -2.580 0.261 ----- -1.607 1.830 -0.436 RESID 407 (L): -1.868 0.264 ----- 0.163 0.203 0.426 RESID 408 (R): -3.166 0.680 ----- -0.002 0.699 0.249 RESID 409 (Y): 5.376 -0.034 ----- 1.227 -0.181 0.839 RESID 410 (D): -1.421 0.100 ----- -2.054 -1.396 1.219 RESID 411 (S): -3.774 0.159 ----- 0.547 -0.521 -0.134 RESID 412 (K): 2.666 0.214 ----- -1.213 -2.055 0.308 RESID 413 (G): 2.552 ----- ----- 0.457 ----- 0.487 RESID 414 (A): 3.488 0.351 ----- 0.547 -2.399 1.052 RESID 415 (P): ----- -0.615 ----- 0.520 0.841 ----- RESID 416 (T): -5.117 -0.078 ----- 0.618 1.540 -0.213 RESID 417 (G): 3.076 ----- ----- 1.434 ----- 0.111 RESID 418 (I): -1.355 0.370 ----- -0.538 -1.054 -0.060 RESID 419 (A): -0.543 -0.004 ----- 0.003 2.730 0.433 RESID 420 (V): -1.487 0.120 ----- -0.273 -1.347 -0.582 RESID 421 (V): 0.112 0.220 ----- 0.428 0.874 -0.045 RESID 422 (E): -0.460 0.356 ----- 0.153 2.261 0.546 RESID 423 (Y): 0.717 0.448 ----- 2.024 0.085 0.638 RESID 424 (D): 0.011 0.248 ----- 1.387 1.427 -0.673 RESID 425 (N): 5.725 0.512 ----- -0.897 0.506 1.945 RESID 426 (V): 5.296 0.021 ----- -0.143 -0.413 0.410 RESID 427 (D): 1.740 0.140 ----- 0.238 -0.748 0.375 RESID 428 (D): -2.572 0.271 ----- -0.332 -0.251 -0.307 RESID 429 (A): 1.430 0.168 ----- 0.672 0.023 -0.237 RESID 430 (D): -2.412 0.077 ----- 0.648 -0.749 0.449 RESID 431 (V): 2.982 0.192 ----- -0.619 -0.223 -0.021 RESID 432 (C): 1.880 -0.029 ----- -0.202 -1.159 0.642 RESID 433 (I): 1.836 -0.250 ----- 2.057 0.722 -0.121 RESID 434 (E): 1.512 -0.221 ----- 3.094 -0.517 -0.054 RESID 435 (R): -4.085 0.061 ----- 0.661 -0.148 1.062 RESID 436 (L): -3.132 0.533 ----- -0.775 0.841 0.921 RESID 437 (N): -0.083 0.160 ----- 2.123 1.256 -0.018 RESID 438 (N): 7.181 -0.025 ----- 1.944 -0.874 1.183 RESID 439 (Y): -1.990 0.341 ----- -1.061 2.010 0.353 RESID 440 (N): -0.210 0.372 ----- -0.046 1.062 -0.163 RESID 441 (Y): 3.040 0.447 ----- -0.833 0.735 0.700 RESID 442 (G): -1.479 ----- ----- 1.686 ----- -0.123 RESID 443 (G): -3.875 ----- ----- 0.490 ----- -0.234 RESID 444 (C): 0.577 0.137 ----- 0.436 0.625 -0.060 RESID 445 (D): -3.564 0.412 ----- -1.422 -0.075 -0.063 RESID 446 (L): 1.072 0.433 ----- 0.778 -0.253 1.497 RESID 447 (D): 0.491 0.537 ----- -0.591 -1.470 0.109 RESID 448 (I): 0.128 0.362 ----- 0.388 0.124 -0.172 RESID 449 (S): 0.915 0.016 ----- 1.236 0.194 0.303 RESID 450 (Y): -3.595 0.367 ----- -0.920 -0.030 -0.473 RESID 451 (A): -4.206 0.567 ----- -0.654 1.289 0.753 RESID 452 (K): -3.530 0.181 ----- -0.067 1.804 0.706 RESID 453 (R): -2.767 0.081 ----- 1.482 -0.425 0.022 DATA CS_STAT_INFO N RMS: 2.969 ppm Count: 95 Average Difference: 0.251 +/- 2.974 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 106 Average Difference: -0.179 +/- 0.335 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: 1.121 ppm Count: 98 Average Difference: -0.296 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 90 Average Difference: -0.023 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 95 Average Difference: -0.268 +/- 0.530 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.237 0.533 RESID 356 (S): CA 58.321 58.321 60.448 -2.127 RESID 356 (S): CB 64.174 64.174 63.163 1.011 RESID 357 (V): N 121.456 121.456 122.578 -1.122 RESID 357 (V): HA 4.324 4.324 4.176 0.148 RESID 357 (V): CA 62.889 62.889 62.073 0.816 RESID 357 (V): CB 32.930 32.930 34.184 -1.254 RESID 357 (V): H 8.587 8.587 7.844 0.743 RESID 358 (N): N 121.843 121.843 124.972 -3.129 RESID 358 (N): HA 4.936 4.936 4.802 0.134 RESID 358 (N): CA 53.511 53.511 53.193 0.318 RESID 358 (N): CB 38.739 38.739 39.277 -0.538 RESID 358 (N): H 8.707 8.707 8.359 0.348 RESID 359 (E): N 122.284 122.284 122.882 -0.598 RESID 359 (E): HA 4.379 4.379 3.974 0.405 RESID 359 (E): CA 58.808 58.808 59.205 -0.397 RESID 359 (E): CB 30.002 30.002 29.456 0.546 RESID 359 (E): H 8.757 8.757 8.885 -0.128 RESID 360 (E): N 119.821 119.821 119.353 0.468 RESID 360 (E): HA 4.317 4.317 4.081 0.236 RESID 360 (E): CA 59.132 59.132 58.849 0.283 RESID 360 (E): CB 29.336 29.336 28.730 0.606 RESID 360 (E): H 8.696 8.696 8.839 -0.143 RESID 361 (A): N 123.471 123.471 120.282 3.189 RESID 361 (A): HA 4.410 4.410 4.048 0.362 RESID 361 (A): CA 54.949 54.949 54.108 0.841 RESID 361 (A): CB 18.709 18.709 18.356 0.353 RESID 361 (A): H 8.283 8.283 8.029 0.254 RESID 362 (R): N 119.019 119.019 117.873 1.146 RESID 362 (R): HA 4.376 4.376 4.115 0.261 RESID 362 (R): CA 58.806 58.806 58.817 -0.011 RESID 362 (R): CB 30.231 30.231 30.664 -0.433 RESID 362 (R): H 8.237 8.237 7.646 0.591 RESID 363 (K): N 118.549 118.549 119.576 -1.027 RESID 363 (K): HA 4.317 4.317 4.047 0.270 RESID 363 (K): CA 58.595 58.595 59.358 -0.763 RESID 363 (K): CB 32.524 32.524 32.046 0.478 RESID 363 (K): H 8.429 8.429 8.392 0.037 RESID 364 (F): N 119.023 119.023 118.253 0.770 RESID 364 (F): HA 4.598 4.598 4.299 0.299 RESID 364 (F): CA 61.240 61.240 59.469 1.771 RESID 364 (F): CB 40.211 40.211 39.434 0.777 RESID 364 (F): H 8.247 8.247 8.193 0.054 RESID 365 (T): N 102.103 102.103 107.323 -5.220 RESID 365 (T): HA 4.370 4.370 4.404 -0.034 RESID 365 (T): CA 61.774 61.774 61.565 0.209 RESID 365 (T): CB 70.321 70.321 70.531 -0.210 RESID 365 (T): H 7.761 7.761 7.878 -0.117 RESID 366 (E): N 124.823 124.823 123.385 1.438 RESID 366 (E): HA 4.474 4.474 4.445 0.029 RESID 366 (E): CA 57.183 57.183 56.240 0.942 RESID 366 (E): CB 30.673 30.673 30.905 -0.232 RESID 366 (E): H 7.940 7.940 8.032 -0.092 RESID 367 (N): N 118.676 118.676 120.506 -1.830 RESID 367 (N): HA 4.611 4.611 4.443 0.168 RESID 367 (N): CA 54.081 54.081 54.611 -0.529 RESID 367 (N): CB 37.313 37.313 38.391 -1.078 RESID 367 (N): H 9.339 9.339 8.882 0.457 RESID 368 (V): N 115.643 115.643 117.790 -2.147 RESID 368 (V): HA 5.119 5.119 4.732 0.387 RESID 368 (V): CA 60.907 60.907 59.738 1.169 RESID 368 (V): CB 33.792 33.792 34.911 -1.119 RESID 368 (V): H 7.280 7.280 7.579 -0.299 RESID 369 (V): N 121.508 121.508 121.946 -0.438 RESID 369 (V): HA 4.349 4.349 3.885 0.464 RESID 369 (V): CA 59.471 59.471 59.487 -0.016 RESID 369 (V): CB 35.682 35.682 35.125 0.557 RESID 369 (V): H 8.851 8.851 7.654 1.197 RESID 370 (G): N 105.193 105.193 109.360 -4.167 RESID 370 (G): CA 43.535 43.535 44.215 -0.680 RESID 370 (G): H 7.294 7.294 7.968 -0.674 RESID 371 (G): N 104.801 104.801 111.607 -6.806 RESID 371 (G): CA 47.011 47.011 44.754 2.257 RESID 371 (G): H 8.546 8.546 7.893 0.653 RESID 372 (G): N 106.869 106.869 108.320 -1.451 RESID 372 (G): CA 44.434 44.434 43.849 0.585 RESID 372 (G): H 9.196 9.196 8.010 1.186 RESID 373 (E): N 117.923 117.923 119.209 -1.286 RESID 373 (E): HA 4.499 4.499 4.102 0.397 RESID 373 (E): CA 55.544 55.544 56.571 -1.027 RESID 373 (E): CB 31.018 31.018 30.574 0.444 RESID 373 (E): H 8.384 8.384 8.468 -0.084 RESID 374 (R): N 120.877 120.877 120.623 0.254 RESID 374 (R): HA 1.388 1.388 2.820 -1.432 RESID 374 (R): CA 57.419 57.419 56.276 1.143 RESID 374 (R): CB 30.109 30.109 29.431 0.678 RESID 374 (R): H 8.280 8.280 8.400 -0.120 RESID 375 (N): N 122.499 122.499 121.993 0.506 RESID 375 (N): HA 4.773 4.773 4.965 -0.192 RESID 375 (N): CA 53.010 53.010 51.689 1.321 RESID 375 (N): CB 39.421 39.421 42.356 -2.935 RESID 375 (N): H 7.401 7.401 7.974 -0.573 RESID 376 (R): N 115.074 115.074 116.579 -1.505 RESID 376 (R): HA 4.468 4.468 4.252 0.216 RESID 376 (R): CA 58.536 58.536 58.202 0.334 RESID 376 (R): CB 29.990 29.990 30.111 -0.121 RESID 376 (R): H 8.345 8.345 8.633 -0.288 RESID 377 (L): N 121.453 121.453 121.042 0.411 RESID 377 (L): HA 5.292 5.292 4.831 0.461 RESID 377 (L): CA 54.172 54.172 54.611 -0.439 RESID 377 (L): CB 44.954 44.954 43.654 1.300 RESID 377 (L): H 7.998 7.998 7.548 0.450 RESID 378 (I): N 125.635 125.635 127.459 -1.824 RESID 378 (I): HA 5.020 5.020 4.778 0.242 RESID 378 (I): CA 57.333 57.333 58.552 -1.219 RESID 378 (I): CB 39.954 39.954 39.826 0.128 RESID 378 (I): H 9.929 9.929 9.148 0.781 RESID 379 (Y): N 127.743 127.743 129.554 -1.811 RESID 379 (Y): HA 4.888 4.888 5.038 -0.150 RESID 379 (Y): CA 57.413 57.413 56.646 0.767 RESID 379 (Y): CB 41.857 41.857 40.811 1.046 RESID 379 (Y): H 9.537 9.537 9.379 0.158 RESID 380 (C): N 127.976 127.976 128.669 -0.693 RESID 380 (C): HA 5.714 5.714 5.638 0.076 RESID 380 (C): CA 55.928 55.928 55.678 0.250 RESID 380 (C): CB 29.477 29.477 30.741 -1.264 RESID 380 (C): H 8.654 8.654 8.833 -0.179 RESID 381 (S): N 121.855 121.855 120.555 1.300 RESID 381 (S): HA 5.571 5.571 5.324 0.247 RESID 381 (S): CA 56.598 56.598 57.109 -0.511 RESID 381 (S): CB 66.425 66.425 66.525 -0.100 RESID 381 (S): H 9.601 9.601 9.272 0.329 RESID 382 (N): N 115.900 115.900 117.140 -1.240 RESID 382 (N): HA 4.615 4.615 4.466 0.149 RESID 382 (N): CA 54.087 54.087 54.291 -0.204 RESID 382 (N): CB 38.633 38.633 38.065 0.568 RESID 382 (N): H 8.339 8.339 8.634 -0.295 RESID 383 (L): N 115.831 115.831 120.233 -4.402 RESID 383 (L): HA 4.459 4.459 4.506 -0.047 RESID 383 (L): CA 54.323 54.323 54.604 -0.281 RESID 383 (L): CB 41.547 41.547 41.704 -0.157 RESID 383 (L): H 9.077 9.077 7.727 1.350 RESID 384 (P): HA 4.724 4.724 4.569 0.155 RESID 384 (P): CA 63.157 63.157 62.742 0.415 RESID 384 (P): CB 31.730 31.730 32.509 -0.779 RESID 385 (F): N 126.487 126.487 120.977 5.510 RESID 385 (F): HA 4.720 4.720 4.281 0.439 RESID 385 (F): CA 59.433 59.433 59.305 0.128 RESID 385 (F): CB 37.446 37.446 38.751 -1.305 RESID 385 (F): H 9.537 9.537 8.830 0.707 RESID 386 (S): N 111.529 111.529 113.179 -1.650 RESID 386 (S): HA 4.583 4.583 4.523 0.060 RESID 386 (S): CA 58.530 58.530 58.435 0.094 RESID 386 (S): CB 63.170 63.170 63.265 -0.095 RESID 386 (S): H 8.155 8.155 7.928 0.227 RESID 387 (T): N 120.174 120.174 119.455 0.719 RESID 387 (T): HA 4.219 4.219 4.287 -0.068 RESID 387 (T): CA 65.865 65.865 64.365 1.500 RESID 387 (T): CB 69.511 69.511 69.657 -0.146 RESID 387 (T): H 7.749 7.749 7.430 0.319 RESID 388 (A): N 131.537 131.537 126.419 5.118 RESID 388 (A): HA 5.097 5.097 4.706 0.391 RESID 388 (A): CA 50.214 50.214 50.916 -0.702 RESID 388 (A): CB 21.623 21.623 21.806 -0.183 RESID 388 (A): H 9.811 9.811 8.599 1.212 RESID 389 (K): N 123.180 123.180 122.286 0.894 RESID 389 (K): HA 4.046 4.046 3.996 0.050 RESID 389 (K): CA 61.414 61.414 59.904 1.510 RESID 389 (K): CB 32.481 32.481 32.391 0.090 RESID 389 (K): H 9.292 9.292 9.060 0.232 RESID 390 (S): N 111.090 111.090 112.133 -1.043 RESID 390 (S): HA 4.451 4.451 4.274 0.177 RESID 390 (S): CA 61.697 61.697 60.819 0.878 RESID 390 (S): CB 61.736 61.736 62.759 -1.023 RESID 390 (S): H 8.803 8.803 8.471 0.332 RESID 391 (D): N 120.920 120.920 123.875 -2.955 RESID 391 (D): HA 4.720 4.720 4.606 0.114 RESID 391 (D): CA 57.324 57.324 56.942 0.382 RESID 391 (D): CB 41.457 41.457 41.153 0.304 RESID 391 (D): H 7.309 7.309 7.708 -0.399 RESID 392 (L): N 118.028 118.028 121.987 -3.959 RESID 392 (L): HA 4.229 4.229 4.117 0.112 RESID 392 (L): CA 57.555 57.555 58.291 -0.736 RESID 392 (L): CB 42.327 42.327 42.212 0.116 RESID 392 (L): H 8.117 8.117 8.491 -0.374 RESID 393 (Y): N 118.029 118.029 118.651 -0.622 RESID 393 (Y): HA 3.983 3.983 4.015 -0.032 RESID 393 (Y): CA 64.047 64.047 62.736 1.310 RESID 393 (Y): CB 38.014 38.014 38.229 -0.215 RESID 393 (Y): H 7.979 7.979 8.518 -0.539 RESID 394 (D): N 117.161 117.161 118.952 -1.791 RESID 394 (D): HA 4.564 4.564 4.386 0.178 RESID 394 (D): CA 57.607 57.607 57.069 0.538 RESID 394 (D): CB 40.619 40.619 40.951 -0.332 RESID 394 (D): H 8.104 8.104 7.725 0.379 RESID 395 (L): N 117.683 117.683 120.530 -2.847 RESID 395 (L): HA 4.363 4.363 3.867 0.496 RESID 395 (L): CA 57.470 57.470 57.901 -0.431 RESID 395 (L): CB 42.586 42.586 41.807 0.779 RESID 395 (L): H 7.967 7.967 7.999 -0.032 RESID 396 (F): N 116.010 116.010 116.331 -0.321 RESID 396 (F): HA 4.223 4.223 4.539 -0.316 RESID 396 (F): CA 63.243 63.243 60.297 2.946 RESID 396 (F): CB 37.506 37.506 38.713 -1.207 RESID 396 (F): H 8.825 8.825 8.150 0.675 RESID 397 (E): N 120.436 120.436 119.447 0.989 RESID 397 (E): HA 5.502 5.502 4.157 1.345 RESID 397 (E): CA 58.463 58.463 59.230 -0.767 RESID 397 (E): CB 28.981 28.981 28.898 0.083 RESID 397 (E): H 9.212 9.212 8.216 0.996 RESID 398 (T): N 109.592 109.592 112.116 -2.524 RESID 398 (T): HA 4.338 4.338 4.082 0.256 RESID 398 (T): CA 64.804 64.804 64.840 -0.036 RESID 398 (T): CB 69.590 69.590 68.456 1.135 RESID 398 (T): H 7.480 7.480 7.489 -0.009 RESID 399 (I): N 119.695 119.695 119.734 -0.039 RESID 399 (I): HA 4.134 4.134 3.770 0.364 RESID 399 (I): CA 60.923 60.923 62.855 -1.932 RESID 399 (I): CB 37.587 37.587 38.085 -0.498 RESID 399 (I): H 7.296 7.296 7.651 -0.355 RESID 400 (G): N 104.024 104.024 104.868 -0.844 RESID 400 (G): CA 44.798 44.798 45.278 -0.480 RESID 400 (G): H 7.314 7.314 7.470 -0.156 RESID 401 (K): N 117.442 117.442 122.054 -4.612 RESID 401 (K): HA 4.494 4.494 4.692 -0.198 RESID 401 (K): CA 58.091 58.091 57.019 1.072 RESID 401 (K): CB 33.144 33.144 34.566 -1.422 RESID 401 (K): H 8.481 8.481 8.112 0.369 RESID 402 (V): N 129.759 129.759 126.395 3.364 RESID 402 (V): HA 4.204 4.204 4.623 -0.419 RESID 402 (V): CA 61.597 61.597 60.510 1.087 RESID 402 (V): CB 34.120 34.120 33.141 0.979 RESID 402 (V): H 9.525 9.525 9.644 -0.119 RESID 403 (N): N 125.421 125.421 124.637 0.784 RESID 403 (N): HA 4.950 4.950 4.905 0.045 RESID 403 (N): CA 54.198 54.198 53.885 0.313 RESID 403 (N): CB 39.398 39.398 40.495 -1.097 RESID 403 (N): H 9.127 9.127 8.802 0.325 RESID 404 (N): N 114.950 114.950 119.421 -4.471 RESID 404 (N): HA 4.935 4.935 4.835 0.100 RESID 404 (N): CA 52.914 52.914 53.106 -0.192 RESID 404 (N): CB 42.671 42.671 39.337 3.334 RESID 404 (N): H 7.571 7.571 7.393 0.178 RESID 405 (A): N 125.156 125.156 126.962 -1.806 RESID 405 (A): HA 5.218 5.218 5.285 -0.067 RESID 405 (A): CA 51.957 51.957 50.667 1.290 RESID 405 (A): CB 21.305 21.305 21.811 -0.506 RESID 405 (A): H 8.214 8.214 7.759 0.455 RESID 406 (E): N 117.348 117.348 121.502 -4.154 RESID 406 (E): HA 4.941 4.941 4.553 0.388 RESID 406 (E): CA 54.067 54.067 56.019 -1.952 RESID 406 (E): CB 35.532 35.532 33.384 2.148 RESID 406 (E): H 8.524 8.524 9.190 -0.666 RESID 407 (L): N 121.658 121.658 124.752 -3.094 RESID 407 (L): HA 4.787 4.787 4.665 0.122 RESID 407 (L): CA 54.610 54.610 53.618 0.992 RESID 407 (L): CB 43.028 43.028 43.577 -0.549 RESID 407 (L): H 9.193 9.193 8.691 0.502 RESID 408 (R): N 120.236 120.236 124.338 -4.102 RESID 408 (R): HA 4.692 4.692 4.081 0.611 RESID 408 (R): CA 55.373 55.373 55.999 -0.626 RESID 408 (R): CB 31.488 31.488 31.290 0.198 RESID 408 (R): H 8.543 8.543 8.254 0.289 RESID 409 (Y): N 129.582 129.582 123.461 6.121 RESID 409 (Y): HA 5.357 5.357 5.351 0.006 RESID 409 (Y): CA 57.021 57.021 55.572 1.449 RESID 409 (Y): CB 41.020 41.020 40.537 0.483 RESID 409 (Y): H 9.225 9.225 8.205 1.020 RESID 410 (D): N 121.492 121.492 121.834 -0.342 RESID 410 (D): HA 4.879 4.879 4.624 0.255 RESID 410 (D): CA 52.763 52.763 55.230 -2.467 RESID 410 (D): CB 41.036 41.036 41.824 -0.788 RESID 410 (D): H 9.465 9.465 8.794 0.671 RESID 411 (S): N 112.941 112.941 115.196 -2.255 RESID 411 (S): HA 4.466 4.466 4.430 0.036 RESID 411 (S): CA 61.313 61.313 60.502 0.811 RESID 411 (S): CB 62.961 62.961 63.475 -0.514 RESID 411 (S): H 8.707 8.707 8.783 -0.076 RESID 412 (K): N 120.869 120.869 118.374 2.495 RESID 412 (K): HA 4.784 4.784 4.484 0.300 RESID 412 (K): CA 55.545 55.545 56.609 -1.064 RESID 412 (K): CB 32.453 32.453 33.303 -0.851 RESID 412 (K): H 8.522 8.522 7.722 0.800 RESID 413 (G): N 109.362 109.362 106.550 2.812 RESID 413 (G): CA 45.595 45.595 44.660 0.935 RESID 413 (G): H 8.530 8.530 7.875 0.655 RESID 414 (A): N 126.379 126.379 125.542 0.837 RESID 414 (A): HA 5.094 5.094 4.423 0.671 RESID 414 (A): CA 50.147 50.147 49.982 0.165 RESID 414 (A): CB 18.468 18.468 19.359 -0.891 RESID 414 (A): H 8.973 8.973 7.897 1.076 RESID 415 (P): HA 4.612 4.612 4.926 -0.314 RESID 415 (P): CA 63.235 63.235 62.775 0.460 RESID 415 (P): CB 33.214 33.214 32.362 0.852 RESID 416 (T): N 105.947 105.947 110.937 -4.990 RESID 416 (T): HA 4.626 4.626 4.694 -0.068 RESID 416 (T): CA 61.766 61.766 61.554 0.211 RESID 416 (T): CB 72.228 72.228 70.533 1.695 RESID 416 (T): H 8.057 8.057 8.084 -0.027 RESID 417 (G): N 113.129 113.129 110.071 3.058 RESID 417 (G): CA 46.439 46.439 45.211 1.228 RESID 417 (G): H 8.619 8.619 8.627 -0.008 RESID 418 (I): N 119.665 119.665 120.567 -0.902 RESID 418 (I): HA 5.250 5.250 4.829 0.421 RESID 418 (I): CA 59.271 59.271 59.917 -0.646 RESID 418 (I): CB 40.316 40.316 41.660 -1.345 RESID 418 (I): H 7.655 7.655 7.496 0.159 RESID 419 (A): N 126.865 126.865 127.741 -0.876 RESID 419 (A): HA 5.195 5.195 5.286 -0.091 RESID 419 (A): CA 50.233 50.233 50.255 -0.022 RESID 419 (A): CB 25.826 25.826 23.142 2.684 RESID 419 (A): H 9.351 9.351 8.823 0.528 RESID 420 (V): N 117.478 117.478 119.230 -1.752 RESID 420 (V): HA 4.964 4.964 4.867 0.097 RESID 420 (V): CA 60.912 60.912 61.129 -0.217 RESID 420 (V): CB 34.342 34.342 36.045 -1.703 RESID 420 (V): H 8.341 8.341 8.939 -0.598 RESID 421 (V): N 126.379 126.379 125.603 0.776 RESID 421 (V): HA 4.453 4.453 4.276 0.177 RESID 421 (V): CA 61.204 61.204 60.780 0.424 RESID 421 (V): CB 35.675 35.675 35.097 0.577 RESID 421 (V): H 8.965 8.965 9.057 -0.092 RESID 422 (E): N 127.424 127.424 127.707 -0.283 RESID 422 (E): HA 5.155 5.155 4.816 0.339 RESID 422 (E): CA 54.843 54.843 54.777 0.066 RESID 422 (E): CB 33.800 33.800 31.692 2.108 RESID 422 (E): H 9.421 9.421 8.865 0.556 RESID 423 (Y): N 128.132 128.132 127.099 1.033 RESID 423 (Y): HA 4.901 4.901 4.971 -0.070 RESID 423 (Y): CA 61.370 61.370 58.868 2.502 RESID 423 (Y): CB 39.371 39.371 39.597 -0.226 RESID 423 (Y): H 8.849 8.849 8.455 0.394 RESID 424 (D): N 119.634 119.634 119.814 -0.180 RESID 424 (D): HA 4.773 4.773 4.424 0.349 RESID 424 (D): CA 57.439 57.439 56.062 1.377 RESID 424 (D): CB 42.747 42.747 41.539 1.208 RESID 424 (D): H 8.220 8.220 8.667 -0.447 RESID 425 (N): N 115.552 115.552 112.803 2.749 RESID 425 (N): HA 5.258 5.258 4.809 0.449 RESID 425 (N): CA 51.376 51.376 52.317 -0.941 RESID 425 (N): CB 41.034 41.034 41.022 0.012 RESID 425 (N): H 9.411 9.411 7.459 1.952 RESID 426 (V): N 126.520 126.520 122.257 4.263 RESID 426 (V): HA 3.917 3.917 3.915 0.002 RESID 426 (V): CA 65.190 65.190 65.501 -0.311 RESID 426 (V): CB 31.822 31.822 32.206 -0.384 RESID 426 (V): H 9.154 9.154 8.807 0.347 RESID 427 (D): N 120.717 120.717 117.322 3.395 RESID 427 (D): HA 4.578 4.578 4.517 0.061 RESID 427 (D): CA 57.344 57.344 56.975 0.369 RESID 427 (D): CB 40.033 40.033 40.135 -0.102 RESID 427 (D): H 8.305 8.305 8.607 -0.302 RESID 428 (D): N 117.482 117.482 120.595 -3.113 RESID 428 (D): HA 4.462 4.462 4.280 0.182 RESID 428 (D): CA 56.490 56.490 56.697 -0.207 RESID 428 (D): CB 40.053 40.053 40.597 -0.544 RESID 428 (D): H 7.600 7.600 7.713 -0.113 RESID 429 (A): N 123.645 123.645 122.687 0.958 RESID 429 (A): HA 3.854 3.854 3.703 0.151 RESID 429 (A): CA 55.884 55.884 55.231 0.653 RESID 429 (A): CB 18.426 18.426 18.333 0.093 RESID 429 (A): H 7.153 7.153 7.510 -0.357 RESID 430 (D): N 115.821 115.821 116.489 -0.668 RESID 430 (D): HA 4.478 4.478 4.487 -0.009 RESID 430 (D): CA 57.568 57.568 56.730 0.838 RESID 430 (D): CB 40.307 40.307 40.978 -0.672 RESID 430 (D): H 8.029 8.029 7.753 0.276 RESID 431 (V): N 120.911 120.911 119.497 1.414 RESID 431 (V): HA 3.861 3.861 3.827 0.034 RESID 431 (V): CA 65.987 65.987 65.338 0.649 RESID 431 (V): CB 31.505 31.505 32.242 -0.737 RESID 431 (V): H 7.509 7.509 7.327 0.182 RESID 432 (C): N 121.808 121.808 120.722 1.086 RESID 432 (C): HA 3.953 3.953 3.955 -0.002 RESID 432 (C): CA 63.307 63.307 63.627 -0.320 RESID 432 (C): CB 26.151 26.151 27.313 -1.162 RESID 432 (C): H 8.601 8.601 8.026 0.575 RESID 433 (I): N 117.428 117.428 116.063 1.365 RESID 433 (I): HA 3.576 3.576 3.857 -0.281 RESID 433 (I): CA 65.891 65.891 63.855 2.036 RESID 433 (I): CB 38.339 38.339 37.520 0.819 RESID 433 (I): H 7.724 7.724 7.980 -0.256 RESID 434 (E): N 117.961 117.961 115.831 2.130 RESID 434 (E): HA 4.196 4.196 4.520 -0.324 RESID 434 (E): CA 59.655 59.655 56.241 3.414 RESID 434 (E): CB 30.386 30.386 30.535 -0.149 RESID 434 (E): H 7.663 7.663 7.729 -0.066 RESID 435 (R): N 114.681 114.681 118.728 -4.047 RESID 435 (R): HA 4.510 4.510 4.482 0.028 RESID 435 (R): CA 58.258 58.258 57.153 1.105 RESID 435 (R): CB 31.932 31.932 31.888 0.044 RESID 435 (R): H 9.001 9.001 7.911 1.090 RESID 436 (L): N 115.828 115.828 119.225 -3.397 RESID 436 (L): HA 4.808 4.808 4.249 0.559 RESID 436 (L): CA 54.863 54.863 56.147 -1.284 RESID 436 (L): CB 43.002 43.002 42.258 0.744 RESID 436 (L): H 9.081 9.081 8.129 0.952 RESID 437 (N): N 117.474 117.474 116.186 1.288 RESID 437 (N): HA 4.795 4.795 4.562 0.233 RESID 437 (N): CA 56.019 56.019 54.276 1.743 RESID 437 (N): CB 38.676 38.676 38.222 0.454 RESID 437 (N): H 7.877 7.877 8.002 -0.125 RESID 438 (N): N 122.633 122.633 114.069 8.564 RESID 438 (N): HA 4.594 4.594 4.734 -0.140 RESID 438 (N): CA 55.766 55.766 53.247 2.519 RESID 438 (N): CB 38.424 38.424 40.948 -2.524 RESID 438 (N): H 9.348 9.348 7.987 1.361 RESID 439 (Y): N 121.536 121.536 122.256 -0.720 RESID 439 (Y): HA 4.598 4.598 4.664 -0.066 RESID 439 (Y): CA 58.010 58.010 57.024 0.986 RESID 439 (Y): CB 40.883 40.883 40.724 0.159 RESID 439 (Y): H 8.130 8.130 7.681 0.449 RESID 440 (N): N 126.630 126.630 127.216 -0.586 RESID 440 (N): HA 5.138 5.138 4.636 0.502 RESID 440 (N): CA 53.649 53.649 53.755 -0.106 RESID 440 (N): CB 39.446 39.446 38.357 1.089 RESID 440 (N): H 8.066 8.066 8.437 -0.371 RESID 441 (Y): N 129.758 129.758 126.695 3.063 RESID 441 (Y): HA 4.944 4.944 4.513 0.431 RESID 441 (Y): CA 55.910 55.910 56.983 -1.073 RESID 441 (Y): CB 41.290 41.290 40.794 0.496 RESID 441 (Y): H 9.249 9.249 8.409 0.840 RESID 442 (G): N 114.955 114.955 116.763 -1.808 RESID 442 (G): CA 46.869 46.869 45.268 1.601 RESID 442 (G): H 8.736 8.736 8.723 0.013 RESID 443 (G): N 103.860 103.860 106.407 -2.547 RESID 443 (G): CA 45.179 45.179 44.868 0.311 RESID 443 (G): H 7.790 7.790 8.297 -0.507 RESID 444 (C): N 120.702 120.702 119.119 1.583 RESID 444 (C): HA 4.711 4.711 4.595 0.116 RESID 444 (C): CA 58.227 58.227 58.168 0.059 RESID 444 (C): CB 31.053 31.053 30.573 0.480 RESID 444 (C): H 7.768 7.768 7.426 0.342 RESID 445 (D): N 122.912 122.912 127.691 -4.779 RESID 445 (D): HA 5.079 5.079 4.780 0.299 RESID 445 (D): CA 53.795 53.795 55.340 -1.545 RESID 445 (D): CB 40.366 40.366 40.453 -0.087 RESID 445 (D): H 8.674 8.674 8.522 0.152 RESID 446 (L): N 127.057 127.057 125.277 1.780 RESID 446 (L): HA 4.580 4.580 4.124 0.456 RESID 446 (L): CA 56.412 56.412 56.055 0.357 RESID 446 (L): CB 42.372 42.372 42.608 -0.236 RESID 446 (L): H 9.273 9.273 8.014 1.259 RESID 447 (D): N 122.705 122.705 122.382 0.323 RESID 447 (D): HA 5.476 5.476 4.975 0.501 RESID 447 (D): CA 53.132 53.132 53.722 -0.590 RESID 447 (D): CB 42.474 42.474 42.930 -0.456 RESID 447 (D): H 8.425 8.425 8.350 0.075 RESID 448 (I): N 126.467 126.467 125.209 1.258 RESID 448 (I): HA 5.454 5.454 4.910 0.544 RESID 448 (I): CA 59.710 59.710 59.277 0.433 RESID 448 (I): CB 41.026 41.026 40.511 0.515 RESID 448 (I): H 8.872 8.872 8.950 -0.078 RESID 449 (S): N 120.237 120.237 119.726 0.511 RESID 449 (S): HA 4.684 4.684 4.703 -0.019 RESID 449 (S): CA 57.284 57.284 55.822 1.462 RESID 449 (S): CB 65.778 65.778 65.705 0.073 RESID 449 (S): H 9.180 9.180 9.124 0.056 RESID 450 (Y): N 117.928 117.928 121.344 -3.416 RESID 450 (Y): HA 5.060 5.060 4.660 0.400 RESID 450 (Y): CA 59.237 59.237 60.184 -0.948 RESID 450 (Y): CB 38.449 38.449 38.688 -0.239 RESID 450 (Y): H 8.369 8.369 8.839 -0.470 RESID 451 (A): N 123.741 123.741 127.300 -3.559 RESID 451 (A): HA 4.974 4.974 4.360 0.614 RESID 451 (A): CA 51.045 51.045 51.600 -0.555 RESID 451 (A): CB 20.806 20.806 19.218 1.588 RESID 451 (A): H 9.552 9.552 8.967 0.585 RESID 452 (K): N 121.891 121.891 126.971 -5.080 RESID 452 (K): HA 4.679 4.679 4.395 0.284 RESID 452 (K): CA 55.081 55.081 54.701 0.380 RESID 452 (K): CB 35.660 35.660 32.142 3.518 RESID 452 (K): H 9.301 9.301 8.363 0.938 RESID 453 (R): N 125.493 125.493 126.429 -0.936 RESID 453 (R): HA 4.841 4.841 4.493 0.348 RESID 453 (R): CA 56.649 56.649 56.238 0.411 RESID 453 (R): CB 30.144 30.144 30.847 -0.703 RESID 453 (R): H 8.783 8.783 8.151 0.632 N HA C CA CB H RESID 357 (V): -1.122 0.148 ----- 0.816 -1.254 0.743 RESID 358 (N): -3.129 0.134 ----- 0.318 -0.538 0.348 RESID 359 (E): -0.598 0.405 ----- -0.397 0.546 -0.128 RESID 360 (E): 0.468 0.236 ----- 0.283 0.606 -0.143 RESID 361 (A): 3.189 0.362 ----- 0.841 0.353 0.254 RESID 362 (R): 1.146 0.261 ----- -0.011 -0.433 0.591 RESID 363 (K): -1.027 0.270 ----- -0.763 0.478 0.037 RESID 364 (F): 0.770 0.299 ----- 1.771 0.777 0.054 RESID 365 (T): -5.220 -0.034 ----- 0.209 -0.210 -0.117 RESID 366 (E): 1.438 0.029 ----- 0.942 -0.232 -0.092 RESID 367 (N): -1.830 0.168 ----- -0.529 -1.078 0.457 RESID 368 (V): -2.147 0.387 ----- 1.169 -1.119 -0.299 RESID 369 (V): -0.438 0.464 ----- -0.016 0.557 1.197 RESID 370 (G): -4.167 ----- ----- -0.680 ----- -0.674 RESID 371 (G): -6.806 ----- ----- 2.257 ----- 0.653 RESID 372 (G): -1.451 ----- ----- 0.585 ----- 1.186 RESID 373 (E): -1.286 0.397 ----- -1.027 0.444 -0.084 RESID 374 (R): 0.254 -1.432 ----- 1.143 0.678 -0.120 RESID 375 (N): 0.506 -0.192 ----- 1.321 -2.935 -0.573 RESID 376 (R): -1.505 0.216 ----- 0.334 -0.121 -0.288 RESID 377 (L): 0.411 0.461 ----- -0.439 1.300 0.450 RESID 378 (I): -1.824 0.242 ----- -1.219 0.128 0.781 RESID 379 (Y): -1.811 -0.150 ----- 0.767 1.046 0.158 RESID 380 (C): -0.693 0.076 ----- 0.250 -1.264 -0.179 RESID 381 (S): 1.300 0.247 ----- -0.511 -0.100 0.329 RESID 382 (N): -1.240 0.149 ----- -0.204 0.568 -0.295 RESID 383 (L): -4.402 -0.047 ----- -0.281 -0.157 1.350 RESID 384 (P): ----- 0.155 ----- 0.415 -0.779 ----- RESID 385 (F): 5.510 0.439 ----- 0.128 -1.305 0.707 RESID 386 (S): -1.650 0.060 ----- 0.094 -0.095 0.227 RESID 387 (T): 0.719 -0.068 ----- 1.500 -0.146 0.319 RESID 388 (A): 5.118 0.391 ----- -0.702 -0.183 1.212 RESID 389 (K): 0.894 0.050 ----- 1.510 0.090 0.232 RESID 390 (S): -1.043 0.177 ----- 0.878 -1.023 0.332 RESID 391 (D): -2.955 0.114 ----- 0.382 0.304 -0.399 RESID 392 (L): -3.959 0.112 ----- -0.736 0.116 -0.374 RESID 393 (Y): -0.622 -0.032 ----- 1.310 -0.215 -0.539 RESID 394 (D): -1.791 0.178 ----- 0.538 -0.332 0.379 RESID 395 (L): -2.847 0.496 ----- -0.431 0.779 -0.032 RESID 396 (F): -0.321 -0.316 ----- 2.946 -1.207 0.675 RESID 397 (E): 0.989 1.345 ----- -0.767 0.083 0.996 RESID 398 (T): -2.524 0.256 ----- -0.036 1.135 -0.009 RESID 399 (I): -0.039 0.364 ----- -1.932 -0.498 -0.355 RESID 400 (G): -0.844 ----- ----- -0.480 ----- -0.156 RESID 401 (K): -4.612 -0.198 ----- 1.072 -1.422 0.369 RESID 402 (V): 3.364 -0.419 ----- 1.087 0.979 -0.119 RESID 403 (N): 0.784 0.045 ----- 0.313 -1.097 0.325 RESID 404 (N): -4.471 0.100 ----- -0.192 3.334 0.178 RESID 405 (A): -1.806 -0.067 ----- 1.290 -0.506 0.455 RESID 406 (E): -4.154 0.388 ----- -1.952 2.148 -0.666 RESID 407 (L): -3.094 0.122 ----- 0.992 -0.549 0.502 RESID 408 (R): -4.102 0.611 ----- -0.626 0.198 0.289 RESID 409 (Y): 6.121 0.006 ----- 1.449 0.483 1.020 RESID 410 (D): -0.342 0.255 ----- -2.467 -0.788 0.671 RESID 411 (S): -2.255 0.036 ----- 0.811 -0.514 -0.076 RESID 412 (K): 2.495 0.300 ----- -1.064 -0.851 0.800 RESID 413 (G): 2.812 ----- ----- 0.935 ----- 0.655 RESID 414 (A): 0.837 0.671 ----- 0.165 -0.891 1.076 RESID 415 (P): ----- -0.314 ----- 0.460 0.852 ----- RESID 416 (T): -4.990 -0.068 ----- 0.211 1.695 -0.027 RESID 417 (G): 3.058 ----- ----- 1.228 ----- -0.008 RESID 418 (I): -0.902 0.421 ----- -0.646 -1.345 0.159 RESID 419 (A): -0.876 -0.091 ----- -0.022 2.684 0.528 RESID 420 (V): -1.752 0.097 ----- -0.217 -1.703 -0.598 RESID 421 (V): 0.776 0.177 ----- 0.424 0.577 -0.092 RESID 422 (E): -0.283 0.339 ----- 0.066 2.108 0.556 RESID 423 (Y): 1.033 -0.070 ----- 2.502 -0.226 0.394 RESID 424 (D): -0.180 0.349 ----- 1.377 1.208 -0.447 RESID 425 (N): 2.749 0.449 ----- -0.941 0.012 1.952 RESID 426 (V): 4.263 0.002 ----- -0.311 -0.384 0.347 RESID 427 (D): 3.395 0.061 ----- 0.369 -0.102 -0.302 RESID 428 (D): -3.113 0.182 ----- -0.207 -0.544 -0.113 RESID 429 (A): 0.958 0.151 ----- 0.653 0.093 -0.357 RESID 430 (D): -0.668 -0.009 ----- 0.838 -0.672 0.276 RESID 431 (V): 1.414 0.034 ----- 0.649 -0.737 0.182 RESID 432 (C): 1.086 -0.002 ----- -0.320 -1.162 0.575 RESID 433 (I): 1.365 -0.281 ----- 2.036 0.819 -0.256 RESID 434 (E): 2.130 -0.324 ----- 3.414 -0.149 -0.066 RESID 435 (R): -4.047 0.028 ----- 1.105 0.044 1.090 RESID 436 (L): -3.397 0.559 ----- -1.284 0.744 0.952 RESID 437 (N): 1.288 0.233 ----- 1.743 0.454 -0.125 RESID 438 (N): 8.564 -0.140 ----- 2.519 -2.524 1.361 RESID 439 (Y): -0.720 -0.066 ----- 0.986 0.159 0.449 RESID 440 (N): -0.586 0.502 ----- -0.106 1.089 -0.371 RESID 441 (Y): 3.063 0.431 ----- -1.073 0.496 0.840 RESID 442 (G): -1.808 ----- ----- 1.601 ----- 0.013 RESID 443 (G): -2.547 ----- ----- 0.311 ----- -0.507 RESID 444 (C): 1.583 0.116 ----- 0.059 0.480 0.342 RESID 445 (D): -4.779 0.299 ----- -1.545 -0.087 0.152 RESID 446 (L): 1.780 0.456 ----- 0.357 -0.236 1.259 RESID 447 (D): 0.323 0.501 ----- -0.590 -0.456 0.075 RESID 448 (I): 1.258 0.544 ----- 0.433 0.515 -0.078 RESID 449 (S): 0.511 -0.019 ----- 1.462 0.073 0.056 RESID 450 (Y): -3.416 0.400 ----- -0.948 -0.239 -0.470 RESID 451 (A): -3.559 0.614 ----- -0.555 1.588 0.585 RESID 452 (K): -5.080 0.284 ----- 0.380 3.518 0.938 RESID 453 (R): -0.936 0.348 ----- 0.411 -0.703 0.632 DATA CS_STAT_INFO N RMS: 2.769 ppm Count: 95 Average Difference: 0.506 +/- 2.737 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 106 Average Difference: -0.189 +/- 0.325 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: 1.109 ppm Count: 98 Average Difference: -0.286 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 90 Average Difference: -0.047 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 95 Average Difference: -0.255 +/- 0.534 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.326 0.444 RESID 356 (S): CA 58.321 58.321 58.208 0.113 RESID 356 (S): CB 64.174 64.174 63.577 0.597 RESID 357 (V): N 121.456 121.456 121.495 -0.039 RESID 357 (V): HA 4.324 4.324 4.206 0.118 RESID 357 (V): CA 62.889 62.889 62.020 0.869 RESID 357 (V): CB 32.930 32.930 33.607 -0.677 RESID 357 (V): H 8.587 8.587 8.227 0.360 RESID 358 (N): N 121.843 121.843 124.718 -2.875 RESID 358 (N): HA 4.936 4.936 4.722 0.214 RESID 358 (N): CA 53.511 53.511 53.147 0.364 RESID 358 (N): CB 38.739 38.739 39.333 -0.594 RESID 358 (N): H 8.707 8.707 8.566 0.141 RESID 359 (E): N 122.284 122.284 123.768 -1.484 RESID 359 (E): HA 4.379 4.379 3.902 0.477 RESID 359 (E): CA 58.808 58.808 58.944 -0.136 RESID 359 (E): CB 30.002 30.002 29.250 0.752 RESID 359 (E): H 8.757 8.757 8.972 -0.215 RESID 360 (E): N 119.821 119.821 120.590 -0.769 RESID 360 (E): HA 4.317 4.317 4.042 0.275 RESID 360 (E): CA 59.132 59.132 59.022 0.110 RESID 360 (E): CB 29.336 29.336 29.271 0.065 RESID 360 (E): H 8.696 8.696 8.675 0.021 RESID 361 (A): N 123.471 123.471 119.913 3.558 RESID 361 (A): HA 4.410 4.410 4.024 0.386 RESID 361 (A): CA 54.949 54.949 54.681 0.268 RESID 361 (A): CB 18.709 18.709 18.581 0.128 RESID 361 (A): H 8.283 8.283 7.952 0.331 RESID 362 (R): N 119.019 119.019 117.151 1.868 RESID 362 (R): HA 4.376 4.376 4.170 0.206 RESID 362 (R): CA 58.806 58.806 57.617 1.189 RESID 362 (R): CB 30.231 30.231 29.977 0.254 RESID 362 (R): H 8.237 8.237 7.672 0.565 RESID 363 (K): N 118.549 118.549 119.038 -0.489 RESID 363 (K): HA 4.317 4.317 4.094 0.223 RESID 363 (K): CA 58.595 58.595 59.126 -0.531 RESID 363 (K): CB 32.524 32.524 31.935 0.589 RESID 363 (K): H 8.429 8.429 7.810 0.619 RESID 364 (F): N 119.023 119.023 117.245 1.778 RESID 364 (F): HA 4.598 4.598 4.334 0.264 RESID 364 (F): CA 61.240 61.240 59.212 2.028 RESID 364 (F): CB 40.211 40.211 39.437 0.774 RESID 364 (F): H 8.247 8.247 7.983 0.264 RESID 365 (T): N 102.103 102.103 109.368 -7.265 RESID 365 (T): HA 4.370 4.370 4.373 -0.003 RESID 365 (T): CA 61.774 61.774 61.827 -0.053 RESID 365 (T): CB 70.321 70.321 70.644 -0.323 RESID 365 (T): H 7.761 7.761 7.897 -0.136 RESID 366 (E): N 124.823 124.823 121.920 2.903 RESID 366 (E): HA 4.474 4.474 4.406 0.068 RESID 366 (E): CA 57.183 57.183 55.954 1.229 RESID 366 (E): CB 30.673 30.673 30.358 0.316 RESID 366 (E): H 7.940 7.940 8.310 -0.370 RESID 367 (N): N 118.676 118.676 115.929 2.747 RESID 367 (N): HA 4.611 4.611 4.270 0.341 RESID 367 (N): CA 54.081 54.081 55.266 -1.185 RESID 367 (N): CB 37.313 37.313 37.476 -0.163 RESID 367 (N): H 9.339 9.339 8.863 0.476 RESID 368 (V): N 115.643 115.643 119.817 -4.174 RESID 368 (V): HA 5.119 5.119 3.967 1.151 RESID 368 (V): CA 60.907 60.907 63.947 -3.040 RESID 368 (V): CB 33.792 33.792 32.051 1.741 RESID 368 (V): H 7.280 7.280 7.451 -0.171 RESID 369 (V): N 121.508 121.508 120.599 0.909 RESID 369 (V): HA 4.349 4.349 3.882 0.467 RESID 369 (V): CA 59.471 59.471 59.187 0.284 RESID 369 (V): CB 35.682 35.682 35.330 0.352 RESID 369 (V): H 8.851 8.851 8.392 0.459 RESID 370 (G): N 105.193 105.193 109.187 -3.994 RESID 370 (G): CA 43.535 43.535 43.907 -0.372 RESID 370 (G): H 7.294 7.294 7.617 -0.323 RESID 371 (G): N 104.801 104.801 109.931 -5.130 RESID 371 (G): CA 47.011 47.011 44.797 2.214 RESID 371 (G): H 8.546 8.546 7.967 0.579 RESID 372 (G): N 106.869 106.869 108.766 -1.897 RESID 372 (G): CA 44.434 44.434 44.248 0.186 RESID 372 (G): H 9.196 9.196 8.186 1.010 RESID 373 (E): N 117.923 117.923 119.136 -1.213 RESID 373 (E): HA 4.499 4.499 4.142 0.357 RESID 373 (E): CA 55.544 55.544 56.174 -0.630 RESID 373 (E): CB 31.018 31.018 30.517 0.501 RESID 373 (E): H 8.384 8.384 8.477 -0.093 RESID 374 (R): N 120.877 120.877 120.258 0.619 RESID 374 (R): HA 1.388 1.388 2.914 -1.526 RESID 374 (R): CA 57.419 57.419 56.123 1.296 RESID 374 (R): CB 30.109 30.109 29.193 0.916 RESID 374 (R): H 8.280 8.280 8.415 -0.135 RESID 375 (N): N 122.499 122.499 121.060 1.439 RESID 375 (N): HA 4.773 4.773 4.854 -0.081 RESID 375 (N): CA 53.010 53.010 51.762 1.248 RESID 375 (N): CB 39.421 39.421 41.645 -2.224 RESID 375 (N): H 7.401 7.401 7.920 -0.519 RESID 376 (R): N 115.074 115.074 117.168 -2.094 RESID 376 (R): HA 4.468 4.468 4.401 0.067 RESID 376 (R): CA 58.536 58.536 56.449 2.087 RESID 376 (R): CB 29.990 29.990 28.250 1.740 RESID 376 (R): H 8.345 8.345 8.986 -0.641 RESID 377 (L): N 121.453 121.453 121.906 -0.453 RESID 377 (L): HA 5.292 5.292 4.767 0.525 RESID 377 (L): CA 54.172 54.172 54.330 -0.158 RESID 377 (L): CB 44.954 44.954 44.694 0.260 RESID 377 (L): H 7.998 7.998 7.916 0.082 RESID 378 (I): N 125.635 125.635 127.427 -1.792 RESID 378 (I): HA 5.020 5.020 4.757 0.263 RESID 378 (I): CA 57.333 57.333 58.587 -1.254 RESID 378 (I): CB 39.954 39.954 39.727 0.227 RESID 378 (I): H 9.929 9.929 9.138 0.791 RESID 379 (Y): N 127.743 127.743 129.839 -2.096 RESID 379 (Y): HA 4.888 4.888 4.939 -0.051 RESID 379 (Y): CA 57.413 57.413 56.914 0.499 RESID 379 (Y): CB 41.857 41.857 40.422 1.435 RESID 379 (Y): H 9.537 9.537 9.268 0.269 RESID 380 (C): N 127.976 127.976 128.770 -0.794 RESID 380 (C): HA 5.714 5.714 5.593 0.121 RESID 380 (C): CA 55.928 55.928 55.581 0.346 RESID 380 (C): CB 29.477 29.477 30.528 -1.051 RESID 380 (C): H 8.654 8.654 8.804 -0.150 RESID 381 (S): N 121.855 121.855 121.074 0.781 RESID 381 (S): HA 5.571 5.571 5.218 0.353 RESID 381 (S): CA 56.598 56.598 57.060 -0.462 RESID 381 (S): CB 66.425 66.425 66.507 -0.082 RESID 381 (S): H 9.601 9.601 9.175 0.426 RESID 382 (N): N 115.900 115.900 117.182 -1.282 RESID 382 (N): HA 4.615 4.615 4.453 0.162 RESID 382 (N): CA 54.087 54.087 54.299 -0.212 RESID 382 (N): CB 38.633 38.633 38.079 0.554 RESID 382 (N): H 8.339 8.339 8.603 -0.264 RESID 383 (L): N 115.831 115.831 120.129 -4.298 RESID 383 (L): HA 4.459 4.459 4.470 -0.011 RESID 383 (L): CA 54.323 54.323 54.464 -0.141 RESID 383 (L): CB 41.547 41.547 41.816 -0.269 RESID 383 (L): H 9.077 9.077 7.774 1.303 RESID 384 (P): HA 4.724 4.724 4.541 0.183 RESID 384 (P): CA 63.157 63.157 62.590 0.567 RESID 384 (P): CB 31.730 31.730 32.667 -0.937 RESID 385 (F): N 126.487 126.487 120.958 5.529 RESID 385 (F): HA 4.720 4.720 4.368 0.352 RESID 385 (F): CA 59.433 59.433 59.577 -0.144 RESID 385 (F): CB 37.446 37.446 39.073 -1.627 RESID 385 (F): H 9.537 9.537 8.707 0.830 RESID 386 (S): N 111.529 111.529 113.502 -1.973 RESID 386 (S): HA 4.583 4.583 4.565 0.018 RESID 386 (S): CA 58.530 58.530 57.917 0.613 RESID 386 (S): CB 63.170 63.170 63.197 -0.027 RESID 386 (S): H 8.155 8.155 7.892 0.263 RESID 387 (T): N 120.174 120.174 117.558 2.616 RESID 387 (T): HA 4.219 4.219 4.262 -0.043 RESID 387 (T): CA 65.865 65.865 64.411 1.454 RESID 387 (T): CB 69.511 69.511 69.732 -0.221 RESID 387 (T): H 7.749 7.749 7.454 0.295 RESID 388 (A): N 131.537 131.537 126.216 5.321 RESID 388 (A): HA 5.097 5.097 4.732 0.365 RESID 388 (A): CA 50.214 50.214 50.636 -0.422 RESID 388 (A): CB 21.623 21.623 21.473 0.150 RESID 388 (A): H 9.811 9.811 8.454 1.357 RESID 389 (K): N 123.180 123.180 122.390 0.790 RESID 389 (K): HA 4.046 4.046 4.082 -0.036 RESID 389 (K): CA 61.414 61.414 59.466 1.948 RESID 389 (K): CB 32.481 32.481 32.339 0.142 RESID 389 (K): H 9.292 9.292 9.052 0.240 RESID 390 (S): N 111.090 111.090 112.349 -1.259 RESID 390 (S): HA 4.451 4.451 4.297 0.154 RESID 390 (S): CA 61.697 61.697 60.873 0.824 RESID 390 (S): CB 61.736 61.736 62.859 -1.123 RESID 390 (S): H 8.803 8.803 8.460 0.343 RESID 391 (D): N 120.920 120.920 123.865 -2.945 RESID 391 (D): HA 4.720 4.720 4.615 0.105 RESID 391 (D): CA 57.324 57.324 56.896 0.428 RESID 391 (D): CB 41.457 41.457 41.157 0.300 RESID 391 (D): H 7.309 7.309 7.717 -0.408 RESID 392 (L): N 118.028 118.028 121.969 -3.941 RESID 392 (L): HA 4.229 4.229 4.109 0.120 RESID 392 (L): CA 57.555 57.555 58.314 -0.759 RESID 392 (L): CB 42.327 42.327 42.201 0.126 RESID 392 (L): H 8.117 8.117 8.541 -0.424 RESID 393 (Y): N 118.029 118.029 118.695 -0.666 RESID 393 (Y): HA 3.983 3.983 4.012 -0.029 RESID 393 (Y): CA 64.047 64.047 62.691 1.356 RESID 393 (Y): CB 38.014 38.014 38.209 -0.195 RESID 393 (Y): H 7.979 7.979 8.395 -0.416 RESID 394 (D): N 117.161 117.161 118.907 -1.746 RESID 394 (D): HA 4.564 4.564 4.390 0.174 RESID 394 (D): CA 57.607 57.607 57.068 0.539 RESID 394 (D): CB 40.619 40.619 40.952 -0.333 RESID 394 (D): H 8.104 8.104 7.736 0.368 RESID 395 (L): N 117.683 117.683 120.474 -2.791 RESID 395 (L): HA 4.363 4.363 3.880 0.483 RESID 395 (L): CA 57.470 57.470 57.857 -0.387 RESID 395 (L): CB 42.586 42.586 41.808 0.778 RESID 395 (L): H 7.967 7.967 7.951 0.016 RESID 396 (F): N 116.010 116.010 116.263 -0.253 RESID 396 (F): HA 4.223 4.223 4.538 -0.315 RESID 396 (F): CA 63.243 63.243 60.141 3.102 RESID 396 (F): CB 37.506 37.506 38.691 -1.185 RESID 396 (F): H 8.825 8.825 8.195 0.630 RESID 397 (E): N 120.436 120.436 119.415 1.021 RESID 397 (E): HA 5.502 5.502 4.157 1.345 RESID 397 (E): CA 58.463 58.463 59.153 -0.689 RESID 397 (E): CB 28.981 28.981 28.911 0.070 RESID 397 (E): H 9.212 9.212 8.172 1.040 RESID 398 (T): N 109.592 109.592 112.234 -2.642 RESID 398 (T): HA 4.338 4.338 4.078 0.260 RESID 398 (T): CA 64.804 64.804 64.808 -0.004 RESID 398 (T): CB 69.590 69.590 68.445 1.145 RESID 398 (T): H 7.480 7.480 7.494 -0.014 RESID 399 (I): N 119.695 119.695 119.878 -0.183 RESID 399 (I): HA 4.134 4.134 3.774 0.360 RESID 399 (I): CA 60.923 60.923 62.980 -2.057 RESID 399 (I): CB 37.587 37.587 38.205 -0.618 RESID 399 (I): H 7.296 7.296 7.608 -0.312 RESID 400 (G): N 104.024 104.024 104.677 -0.653 RESID 400 (G): CA 44.798 44.798 45.284 -0.486 RESID 400 (G): H 7.314 7.314 7.476 -0.162 RESID 401 (K): N 117.442 117.442 122.061 -4.619 RESID 401 (K): HA 4.494 4.494 4.697 -0.203 RESID 401 (K): CA 58.091 58.091 57.012 1.079 RESID 401 (K): CB 33.144 33.144 34.596 -1.452 RESID 401 (K): H 8.481 8.481 8.113 0.368 RESID 402 (V): N 129.759 129.759 126.425 3.334 RESID 402 (V): HA 4.204 4.204 4.512 -0.308 RESID 402 (V): CA 61.597 61.597 60.615 0.982 RESID 402 (V): CB 34.120 34.120 32.916 1.204 RESID 402 (V): H 9.525 9.525 9.611 -0.086 RESID 403 (N): N 125.421 125.421 124.918 0.503 RESID 403 (N): HA 4.950 4.950 4.885 0.065 RESID 403 (N): CA 54.198 54.198 53.864 0.334 RESID 403 (N): CB 39.398 39.398 40.416 -1.018 RESID 403 (N): H 9.127 9.127 8.843 0.284 RESID 404 (N): N 114.950 114.950 119.328 -4.378 RESID 404 (N): HA 4.935 4.935 4.826 0.109 RESID 404 (N): CA 52.914 52.914 53.077 -0.163 RESID 404 (N): CB 42.671 42.671 39.336 3.335 RESID 404 (N): H 7.571 7.571 7.379 0.192 RESID 405 (A): N 125.156 125.156 126.911 -1.755 RESID 405 (A): HA 5.218 5.218 5.331 -0.113 RESID 405 (A): CA 51.957 51.957 50.691 1.266 RESID 405 (A): CB 21.305 21.305 21.870 -0.565 RESID 405 (A): H 8.214 8.214 7.771 0.443 RESID 406 (E): N 117.348 117.348 121.514 -4.166 RESID 406 (E): HA 4.941 4.941 4.561 0.380 RESID 406 (E): CA 54.067 54.067 56.075 -2.009 RESID 406 (E): CB 35.532 35.532 33.336 2.196 RESID 406 (E): H 8.524 8.524 9.148 -0.624 RESID 407 (L): N 121.658 121.658 124.717 -3.059 RESID 407 (L): HA 4.787 4.787 4.694 0.093 RESID 407 (L): CA 54.610 54.610 53.678 0.931 RESID 407 (L): CB 43.028 43.028 43.834 -0.806 RESID 407 (L): H 9.193 9.193 8.823 0.370 RESID 408 (R): N 120.236 120.236 124.212 -3.976 RESID 408 (R): HA 4.692 4.692 4.039 0.653 RESID 408 (R): CA 55.373 55.373 55.948 -0.575 RESID 408 (R): CB 31.488 31.488 31.555 -0.067 RESID 408 (R): H 8.543 8.543 8.366 0.177 RESID 409 (Y): N 129.582 129.582 122.308 7.274 RESID 409 (Y): HA 5.357 5.357 5.274 0.083 RESID 409 (Y): CA 57.021 57.021 55.715 1.306 RESID 409 (Y): CB 41.020 41.020 40.257 0.763 RESID 409 (Y): H 9.225 9.225 8.283 0.942 RESID 410 (D): N 121.492 121.492 121.230 0.262 RESID 410 (D): HA 4.879 4.879 4.780 0.099 RESID 410 (D): CA 52.763 52.763 54.622 -1.859 RESID 410 (D): CB 41.036 41.036 41.994 -0.958 RESID 410 (D): H 9.465 9.465 8.741 0.724 RESID 411 (S): N 112.941 112.941 116.065 -3.124 RESID 411 (S): HA 4.466 4.466 4.406 0.060 RESID 411 (S): CA 61.313 61.313 60.667 0.646 RESID 411 (S): CB 62.961 62.961 63.421 -0.460 RESID 411 (S): H 8.707 8.707 8.675 0.032 RESID 412 (K): N 120.869 120.869 120.078 0.791 RESID 412 (K): HA 4.784 4.784 4.554 0.230 RESID 412 (K): CA 55.545 55.545 55.951 -0.406 RESID 412 (K): CB 32.453 32.453 31.909 0.544 RESID 412 (K): H 8.522 8.522 8.062 0.460 RESID 413 (G): N 109.362 109.362 108.097 1.265 RESID 413 (G): CA 45.595 45.595 44.867 0.728 RESID 413 (G): H 8.530 8.530 8.212 0.318 RESID 414 (A): N 126.379 126.379 124.119 2.260 RESID 414 (A): HA 5.094 5.094 4.448 0.646 RESID 414 (A): CA 50.147 50.147 50.118 0.029 RESID 414 (A): CB 18.468 18.468 19.535 -1.067 RESID 414 (A): H 8.973 8.973 7.935 1.038 RESID 415 (P): HA 4.612 4.612 4.852 -0.240 RESID 415 (P): CA 63.235 63.235 62.282 0.953 RESID 415 (P): CB 33.214 33.214 31.611 1.603 RESID 416 (T): N 105.947 105.947 117.061 -11.114 RESID 416 (T): HA 4.626 4.626 4.164 0.462 RESID 416 (T): CA 61.766 61.766 62.726 -0.960 RESID 416 (T): CB 72.228 72.228 68.872 3.356 RESID 416 (T): H 8.057 8.057 8.723 -0.666 RESID 417 (G): N 113.129 113.129 109.340 3.789 RESID 417 (G): CA 46.439 46.439 44.928 1.511 RESID 417 (G): H 8.619 8.619 8.429 0.190 RESID 418 (I): N 119.665 119.665 120.674 -1.009 RESID 418 (I): HA 5.250 5.250 4.802 0.448 RESID 418 (I): CA 59.271 59.271 59.870 -0.599 RESID 418 (I): CB 40.316 40.316 41.505 -1.190 RESID 418 (I): H 7.655 7.655 7.508 0.147 RESID 419 (A): N 126.865 126.865 128.008 -1.143 RESID 419 (A): HA 5.195 5.195 5.255 -0.060 RESID 419 (A): CA 50.233 50.233 50.384 -0.151 RESID 419 (A): CB 25.826 25.826 23.146 2.680 RESID 419 (A): H 9.351 9.351 8.859 0.492 RESID 420 (V): N 117.478 117.478 119.261 -1.783 RESID 420 (V): HA 4.964 4.964 4.914 0.050 RESID 420 (V): CA 60.912 60.912 61.070 -0.158 RESID 420 (V): CB 34.342 34.342 35.969 -1.627 RESID 420 (V): H 8.341 8.341 8.969 -0.628 RESID 421 (V): N 126.379 126.379 125.745 0.634 RESID 421 (V): HA 4.453 4.453 4.308 0.145 RESID 421 (V): CA 61.204 61.204 60.673 0.530 RESID 421 (V): CB 35.675 35.675 35.227 0.448 RESID 421 (V): H 8.965 8.965 9.011 -0.045 RESID 422 (E): N 127.424 127.424 127.670 -0.246 RESID 422 (E): HA 5.155 5.155 4.977 0.178 RESID 422 (E): CA 54.843 54.843 54.460 0.383 RESID 422 (E): CB 33.800 33.800 31.890 1.910 RESID 422 (E): H 9.421 9.421 8.843 0.578 RESID 423 (Y): N 128.132 128.132 126.796 1.336 RESID 423 (Y): HA 4.901 4.901 4.925 -0.024 RESID 423 (Y): CA 61.370 61.370 58.974 2.396 RESID 423 (Y): CB 39.371 39.371 39.514 -0.143 RESID 423 (Y): H 8.849 8.849 8.288 0.561 RESID 424 (D): N 119.634 119.634 119.986 -0.352 RESID 424 (D): HA 4.773 4.773 4.444 0.329 RESID 424 (D): CA 57.439 57.439 56.429 1.010 RESID 424 (D): CB 42.747 42.747 41.699 1.048 RESID 424 (D): H 8.220 8.220 8.675 -0.455 RESID 425 (N): N 115.552 115.552 114.057 1.495 RESID 425 (N): HA 5.258 5.258 4.750 0.508 RESID 425 (N): CA 51.376 51.376 52.794 -1.418 RESID 425 (N): CB 41.034 41.034 39.861 1.173 RESID 425 (N): H 9.411 9.411 7.630 1.781 RESID 426 (V): N 126.520 126.520 124.496 2.024 RESID 426 (V): HA 3.917 3.917 3.957 -0.040 RESID 426 (V): CA 65.190 65.190 64.757 0.433 RESID 426 (V): CB 31.822 31.822 32.237 -0.415 RESID 426 (V): H 9.154 9.154 8.709 0.445 RESID 427 (D): N 120.717 120.717 118.493 2.224 RESID 427 (D): HA 4.578 4.578 4.490 0.088 RESID 427 (D): CA 57.344 57.344 56.876 0.468 RESID 427 (D): CB 40.033 40.033 40.377 -0.344 RESID 427 (D): H 8.305 8.305 8.068 0.237 RESID 428 (D): N 117.482 117.482 120.500 -3.018 RESID 428 (D): HA 4.462 4.462 4.271 0.191 RESID 428 (D): CA 56.490 56.490 56.814 -0.324 RESID 428 (D): CB 40.053 40.053 40.499 -0.446 RESID 428 (D): H 7.600 7.600 8.002 -0.402 RESID 429 (A): N 123.645 123.645 122.603 1.042 RESID 429 (A): HA 3.854 3.854 3.675 0.179 RESID 429 (A): CA 55.884 55.884 55.134 0.750 RESID 429 (A): CB 18.426 18.426 18.342 0.084 RESID 429 (A): H 7.153 7.153 7.469 -0.316 RESID 430 (D): N 115.821 115.821 117.299 -1.478 RESID 430 (D): HA 4.478 4.478 4.438 0.040 RESID 430 (D): CA 57.568 57.568 56.899 0.669 RESID 430 (D): CB 40.307 40.307 40.987 -0.680 RESID 430 (D): H 8.029 8.029 7.772 0.257 RESID 431 (V): N 120.911 120.911 119.358 1.553 RESID 431 (V): HA 3.861 3.861 3.782 0.079 RESID 431 (V): CA 65.987 65.987 65.811 0.176 RESID 431 (V): CB 31.505 31.505 32.064 -0.559 RESID 431 (V): H 7.509 7.509 7.232 0.277 RESID 432 (C): N 121.808 121.808 120.728 1.080 RESID 432 (C): HA 3.953 3.953 3.974 -0.021 RESID 432 (C): CA 63.307 63.307 63.655 -0.348 RESID 432 (C): CB 26.151 26.151 27.347 -1.196 RESID 432 (C): H 8.601 8.601 8.111 0.490 RESID 433 (I): N 117.428 117.428 119.056 -1.628 RESID 433 (I): HA 3.576 3.576 3.799 -0.223 RESID 433 (I): CA 65.891 65.891 64.058 1.833 RESID 433 (I): CB 38.339 38.339 37.437 0.902 RESID 433 (I): H 7.724 7.724 8.278 -0.554 RESID 434 (E): N 117.961 117.961 118.783 -0.822 RESID 434 (E): HA 4.196 4.196 4.354 -0.158 RESID 434 (E): CA 59.655 59.655 57.295 2.360 RESID 434 (E): CB 30.386 30.386 31.070 -0.684 RESID 434 (E): H 7.663 7.663 8.170 -0.507 RESID 435 (R): N 114.681 114.681 118.339 -3.658 RESID 435 (R): HA 4.510 4.510 4.388 0.122 RESID 435 (R): CA 58.258 58.258 57.739 0.519 RESID 435 (R): CB 31.932 31.932 31.941 -0.009 RESID 435 (R): H 9.001 9.001 7.716 1.285 RESID 436 (L): N 115.828 115.828 118.663 -2.835 RESID 436 (L): HA 4.808 4.808 4.357 0.451 RESID 436 (L): CA 54.863 54.863 55.981 -1.118 RESID 436 (L): CB 43.002 43.002 42.623 0.379 RESID 436 (L): H 9.081 9.081 8.344 0.737 RESID 437 (N): N 117.474 117.474 117.078 0.396 RESID 437 (N): HA 4.795 4.795 4.608 0.187 RESID 437 (N): CA 56.019 56.019 54.788 1.231 RESID 437 (N): CB 38.676 38.676 38.063 0.612 RESID 437 (N): H 7.877 7.877 7.974 -0.097 RESID 438 (N): N 122.633 122.633 114.736 7.897 RESID 438 (N): HA 4.594 4.594 4.759 -0.165 RESID 438 (N): CA 55.766 55.766 52.995 2.771 RESID 438 (N): CB 38.424 38.424 41.130 -2.706 RESID 438 (N): H 9.348 9.348 7.698 1.650 RESID 439 (Y): N 121.536 121.536 123.256 -1.720 RESID 439 (Y): HA 4.598 4.598 4.445 0.153 RESID 439 (Y): CA 58.010 58.010 58.857 -0.847 RESID 439 (Y): CB 40.883 40.883 39.564 1.319 RESID 439 (Y): H 8.130 8.130 7.823 0.307 RESID 440 (N): N 126.630 126.630 126.836 -0.206 RESID 440 (N): HA 5.138 5.138 4.625 0.513 RESID 440 (N): CA 53.649 53.649 53.834 -0.185 RESID 440 (N): CB 39.446 39.446 38.263 1.183 RESID 440 (N): H 8.066 8.066 8.229 -0.163 RESID 441 (Y): N 129.758 129.758 126.623 3.135 RESID 441 (Y): HA 4.944 4.944 4.559 0.385 RESID 441 (Y): CA 55.910 55.910 57.218 -1.308 RESID 441 (Y): CB 41.290 41.290 41.134 0.156 RESID 441 (Y): H 9.249 9.249 8.470 0.779 RESID 442 (G): N 114.955 114.955 115.926 -0.971 RESID 442 (G): CA 46.869 46.869 45.070 1.799 RESID 442 (G): H 8.736 8.736 8.612 0.124 RESID 443 (G): N 103.860 103.860 106.445 -2.585 RESID 443 (G): CA 45.179 45.179 44.591 0.588 RESID 443 (G): H 7.790 7.790 8.091 -0.301 RESID 444 (C): N 120.702 120.702 118.708 1.994 RESID 444 (C): HA 4.711 4.711 4.644 0.067 RESID 444 (C): CA 58.227 58.227 56.781 1.446 RESID 444 (C): CB 31.053 31.053 30.051 1.002 RESID 444 (C): H 7.768 7.768 7.529 0.239 RESID 445 (D): N 122.912 122.912 126.544 -3.632 RESID 445 (D): HA 5.079 5.079 4.766 0.313 RESID 445 (D): CA 53.795 53.795 55.176 -1.381 RESID 445 (D): CB 40.366 40.366 40.131 0.235 RESID 445 (D): H 8.674 8.674 8.431 0.243 RESID 446 (L): N 127.057 127.057 125.675 1.382 RESID 446 (L): HA 4.580 4.580 4.087 0.493 RESID 446 (L): CA 56.412 56.412 55.861 0.551 RESID 446 (L): CB 42.372 42.372 42.651 -0.279 RESID 446 (L): H 9.273 9.273 8.227 1.046 RESID 447 (D): N 122.705 122.705 119.887 2.818 RESID 447 (D): HA 5.476 5.476 4.980 0.496 RESID 447 (D): CA 53.132 53.132 53.460 -0.328 RESID 447 (D): CB 42.474 42.474 43.526 -1.052 RESID 447 (D): H 8.425 8.425 8.247 0.178 RESID 448 (I): N 126.467 126.467 123.836 2.631 RESID 448 (I): HA 5.454 5.454 5.035 0.419 RESID 448 (I): CA 59.710 59.710 59.061 0.649 RESID 448 (I): CB 41.026 41.026 41.098 -0.072 RESID 448 (I): H 8.872 8.872 8.607 0.265 RESID 449 (S): N 120.237 120.237 119.030 1.207 RESID 449 (S): HA 4.684 4.684 4.678 0.006 RESID 449 (S): CA 57.284 57.284 56.014 1.270 RESID 449 (S): CB 65.778 65.778 65.532 0.246 RESID 449 (S): H 9.180 9.180 8.970 0.210 RESID 450 (Y): N 117.928 117.928 121.356 -3.428 RESID 450 (Y): HA 5.060 5.060 4.674 0.386 RESID 450 (Y): CA 59.237 59.237 60.178 -0.941 RESID 450 (Y): CB 38.449 38.449 38.702 -0.253 RESID 450 (Y): H 8.369 8.369 8.843 -0.474 RESID 451 (A): N 123.741 123.741 127.101 -3.360 RESID 451 (A): HA 4.974 4.974 4.651 0.323 RESID 451 (A): CA 51.045 51.045 51.477 -0.433 RESID 451 (A): CB 20.806 20.806 19.618 1.188 RESID 451 (A): H 9.552 9.552 8.827 0.725 RESID 452 (K): N 121.891 121.891 125.299 -3.408 RESID 452 (K): HA 4.679 4.679 4.490 0.189 RESID 452 (K): CA 55.081 55.081 54.900 0.181 RESID 452 (K): CB 35.660 35.660 33.790 1.870 RESID 452 (K): H 9.301 9.301 8.631 0.670 RESID 453 (R): N 125.493 125.493 128.163 -2.670 RESID 453 (R): HA 4.841 4.841 4.423 0.418 RESID 453 (R): CA 56.649 56.649 55.394 1.255 RESID 453 (R): CB 30.144 30.144 30.247 -0.103 RESID 453 (R): H 8.783 8.783 8.834 -0.051 N HA C CA CB H RESID 357 (V): -0.039 0.118 ----- 0.869 -0.677 0.360 RESID 358 (N): -2.875 0.214 ----- 0.364 -0.594 0.141 RESID 359 (E): -1.484 0.477 ----- -0.136 0.752 -0.215 RESID 360 (E): -0.769 0.275 ----- 0.110 0.065 0.021 RESID 361 (A): 3.558 0.386 ----- 0.268 0.128 0.331 RESID 362 (R): 1.868 0.206 ----- 1.189 0.254 0.565 RESID 363 (K): -0.489 0.223 ----- -0.531 0.589 0.619 RESID 364 (F): 1.778 0.264 ----- 2.028 0.774 0.264 RESID 365 (T): -7.265 -0.003 ----- -0.053 -0.323 -0.136 RESID 366 (E): 2.903 0.068 ----- 1.229 0.316 -0.370 RESID 367 (N): 2.747 0.341 ----- -1.185 -0.163 0.476 RESID 368 (V): -4.174 1.151 ----- -3.040 1.741 -0.171 RESID 369 (V): 0.909 0.467 ----- 0.284 0.352 0.459 RESID 370 (G): -3.994 ----- ----- -0.372 ----- -0.323 RESID 371 (G): -5.130 ----- ----- 2.214 ----- 0.579 RESID 372 (G): -1.897 ----- ----- 0.186 ----- 1.010 RESID 373 (E): -1.213 0.357 ----- -0.630 0.501 -0.093 RESID 374 (R): 0.619 -1.526 ----- 1.296 0.916 -0.135 RESID 375 (N): 1.439 -0.081 ----- 1.248 -2.224 -0.519 RESID 376 (R): -2.094 0.067 ----- 2.087 1.740 -0.641 RESID 377 (L): -0.453 0.525 ----- -0.158 0.260 0.082 RESID 378 (I): -1.792 0.263 ----- -1.254 0.227 0.791 RESID 379 (Y): -2.096 -0.051 ----- 0.499 1.435 0.269 RESID 380 (C): -0.794 0.121 ----- 0.346 -1.051 -0.150 RESID 381 (S): 0.781 0.353 ----- -0.462 -0.082 0.426 RESID 382 (N): -1.282 0.162 ----- -0.212 0.554 -0.264 RESID 383 (L): -4.298 -0.011 ----- -0.141 -0.269 1.303 RESID 384 (P): ----- 0.183 ----- 0.567 -0.937 ----- RESID 385 (F): 5.529 0.352 ----- -0.144 -1.627 0.830 RESID 386 (S): -1.973 0.018 ----- 0.613 -0.027 0.263 RESID 387 (T): 2.616 -0.043 ----- 1.454 -0.221 0.295 RESID 388 (A): 5.321 0.365 ----- -0.422 0.150 1.357 RESID 389 (K): 0.790 -0.036 ----- 1.948 0.142 0.240 RESID 390 (S): -1.259 0.154 ----- 0.824 -1.123 0.343 RESID 391 (D): -2.945 0.105 ----- 0.428 0.300 -0.408 RESID 392 (L): -3.941 0.120 ----- -0.759 0.126 -0.424 RESID 393 (Y): -0.666 -0.029 ----- 1.356 -0.195 -0.416 RESID 394 (D): -1.746 0.174 ----- 0.539 -0.333 0.368 RESID 395 (L): -2.791 0.483 ----- -0.387 0.778 0.016 RESID 396 (F): -0.253 -0.315 ----- 3.102 -1.185 0.630 RESID 397 (E): 1.021 1.345 ----- -0.689 0.070 1.040 RESID 398 (T): -2.642 0.260 ----- -0.004 1.145 -0.014 RESID 399 (I): -0.183 0.360 ----- -2.057 -0.618 -0.312 RESID 400 (G): -0.653 ----- ----- -0.486 ----- -0.162 RESID 401 (K): -4.619 -0.203 ----- 1.079 -1.452 0.368 RESID 402 (V): 3.334 -0.308 ----- 0.982 1.204 -0.086 RESID 403 (N): 0.503 0.065 ----- 0.334 -1.018 0.284 RESID 404 (N): -4.378 0.109 ----- -0.163 3.335 0.192 RESID 405 (A): -1.755 -0.113 ----- 1.266 -0.565 0.443 RESID 406 (E): -4.166 0.380 ----- -2.009 2.196 -0.624 RESID 407 (L): -3.059 0.093 ----- 0.931 -0.806 0.370 RESID 408 (R): -3.976 0.653 ----- -0.575 -0.067 0.177 RESID 409 (Y): 7.274 0.083 ----- 1.306 0.763 0.942 RESID 410 (D): 0.262 0.099 ----- -1.859 -0.958 0.724 RESID 411 (S): -3.124 0.060 ----- 0.646 -0.460 0.032 RESID 412 (K): 0.791 0.230 ----- -0.406 0.544 0.460 RESID 413 (G): 1.265 ----- ----- 0.728 ----- 0.318 RESID 414 (A): 2.260 0.646 ----- 0.029 -1.067 1.038 RESID 415 (P): ----- -0.240 ----- 0.953 1.603 ----- RESID 416 (T): -11.114 0.462 ----- -0.960 3.356 -0.666 RESID 417 (G): 3.789 ----- ----- 1.511 ----- 0.190 RESID 418 (I): -1.009 0.448 ----- -0.599 -1.190 0.147 RESID 419 (A): -1.143 -0.060 ----- -0.151 2.680 0.492 RESID 420 (V): -1.783 0.050 ----- -0.158 -1.627 -0.628 RESID 421 (V): 0.634 0.145 ----- 0.530 0.448 -0.045 RESID 422 (E): -0.246 0.178 ----- 0.383 1.910 0.578 RESID 423 (Y): 1.336 -0.024 ----- 2.396 -0.143 0.561 RESID 424 (D): -0.352 0.329 ----- 1.010 1.048 -0.455 RESID 425 (N): 1.495 0.508 ----- -1.418 1.173 1.781 RESID 426 (V): 2.024 -0.040 ----- 0.433 -0.415 0.445 RESID 427 (D): 2.224 0.088 ----- 0.468 -0.344 0.237 RESID 428 (D): -3.018 0.191 ----- -0.324 -0.446 -0.402 RESID 429 (A): 1.042 0.179 ----- 0.750 0.084 -0.316 RESID 430 (D): -1.478 0.040 ----- 0.669 -0.680 0.257 RESID 431 (V): 1.553 0.079 ----- 0.176 -0.559 0.277 RESID 432 (C): 1.080 -0.021 ----- -0.348 -1.196 0.490 RESID 433 (I): -1.628 -0.223 ----- 1.833 0.902 -0.554 RESID 434 (E): -0.822 -0.158 ----- 2.360 -0.684 -0.507 RESID 435 (R): -3.658 0.122 ----- 0.519 -0.009 1.285 RESID 436 (L): -2.835 0.451 ----- -1.118 0.379 0.737 RESID 437 (N): 0.396 0.187 ----- 1.231 0.612 -0.097 RESID 438 (N): 7.897 -0.165 ----- 2.771 -2.706 1.650 RESID 439 (Y): -1.720 0.153 ----- -0.847 1.319 0.307 RESID 440 (N): -0.206 0.513 ----- -0.185 1.183 -0.163 RESID 441 (Y): 3.135 0.385 ----- -1.308 0.156 0.779 RESID 442 (G): -0.971 ----- ----- 1.799 ----- 0.124 RESID 443 (G): -2.585 ----- ----- 0.588 ----- -0.301 RESID 444 (C): 1.994 0.067 ----- 1.446 1.002 0.239 RESID 445 (D): -3.632 0.313 ----- -1.381 0.235 0.243 RESID 446 (L): 1.382 0.493 ----- 0.551 -0.279 1.046 RESID 447 (D): 2.818 0.496 ----- -0.328 -1.052 0.178 RESID 448 (I): 2.631 0.419 ----- 0.649 -0.072 0.265 RESID 449 (S): 1.207 0.006 ----- 1.270 0.246 0.210 RESID 450 (Y): -3.428 0.386 ----- -0.941 -0.253 -0.474 RESID 451 (A): -3.360 0.323 ----- -0.433 1.188 0.725 RESID 452 (K): -3.408 0.189 ----- 0.181 1.870 0.670 RESID 453 (R): -2.670 0.418 ----- 1.255 -0.103 -0.051 DATA CS_STAT_INFO N RMS: 2.978 ppm Count: 95 Average Difference: 0.559 +/- 2.940 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 106 Average Difference: -0.213 +/- 0.339 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: 1.130 ppm Count: 98 Average Difference: -0.302 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 90 Average Difference: -0.151 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 95 Average Difference: -0.234 +/- 0.518 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.358 0.412 RESID 356 (S): CA 58.321 58.321 58.493 -0.172 RESID 356 (S): CB 64.174 64.174 63.720 0.454 RESID 357 (V): N 121.456 121.456 119.448 2.008 RESID 357 (V): HA 4.324 4.324 4.106 0.218 RESID 357 (V): CA 62.889 62.889 62.123 0.766 RESID 357 (V): CB 32.930 32.930 32.629 0.301 RESID 357 (V): H 8.587 8.587 8.220 0.367 RESID 358 (N): N 121.843 121.843 121.144 0.699 RESID 358 (N): HA 4.936 4.936 4.610 0.326 RESID 358 (N): CA 53.511 53.511 53.440 0.071 RESID 358 (N): CB 38.739 38.739 39.108 -0.369 RESID 358 (N): H 8.707 8.707 8.409 0.298 RESID 359 (E): N 122.284 122.284 122.864 -0.580 RESID 359 (E): HA 4.379 4.379 3.959 0.420 RESID 359 (E): CA 58.808 58.808 58.877 -0.069 RESID 359 (E): CB 30.002 30.002 29.333 0.669 RESID 359 (E): H 8.757 8.757 8.934 -0.177 RESID 360 (E): N 119.821 119.821 120.512 -0.691 RESID 360 (E): HA 4.317 4.317 4.060 0.257 RESID 360 (E): CA 59.132 59.132 59.186 -0.054 RESID 360 (E): CB 29.336 29.336 29.279 0.057 RESID 360 (E): H 8.696 8.696 8.787 -0.091 RESID 361 (A): N 123.471 123.471 121.559 1.912 RESID 361 (A): HA 4.410 4.410 4.213 0.197 RESID 361 (A): CA 54.949 54.949 54.811 0.138 RESID 361 (A): CB 18.709 18.709 18.439 0.270 RESID 361 (A): H 8.283 8.283 7.630 0.653 RESID 362 (R): N 119.019 119.019 117.870 1.149 RESID 362 (R): HA 4.376 4.376 4.058 0.318 RESID 362 (R): CA 58.806 58.806 58.439 0.367 RESID 362 (R): CB 30.231 30.231 29.599 0.632 RESID 362 (R): H 8.237 8.237 7.577 0.660 RESID 363 (K): N 118.549 118.549 118.305 0.244 RESID 363 (K): HA 4.317 4.317 4.073 0.244 RESID 363 (K): CA 58.595 58.595 59.259 -0.664 RESID 363 (K): CB 32.524 32.524 32.123 0.400 RESID 363 (K): H 8.429 8.429 7.793 0.636 RESID 364 (F): N 119.023 119.023 116.666 2.357 RESID 364 (F): HA 4.598 4.598 4.344 0.254 RESID 364 (F): CA 61.240 61.240 59.160 2.080 RESID 364 (F): CB 40.211 40.211 39.497 0.714 RESID 364 (F): H 8.247 8.247 7.922 0.325 RESID 365 (T): N 102.103 102.103 110.076 -7.973 RESID 365 (T): HA 4.370 4.370 4.351 0.019 RESID 365 (T): CA 61.774 61.774 61.793 -0.019 RESID 365 (T): CB 70.321 70.321 70.290 0.031 RESID 365 (T): H 7.761 7.761 7.822 -0.061 RESID 366 (E): N 124.823 124.823 122.858 1.965 RESID 366 (E): HA 4.474 4.474 4.412 0.062 RESID 366 (E): CA 57.183 57.183 57.208 -0.025 RESID 366 (E): CB 30.673 30.673 30.660 0.013 RESID 366 (E): H 7.940 7.940 8.417 -0.477 RESID 367 (N): N 118.676 118.676 117.359 1.317 RESID 367 (N): HA 4.611 4.611 4.317 0.294 RESID 367 (N): CA 54.081 54.081 55.098 -1.017 RESID 367 (N): CB 37.313 37.313 37.400 -0.087 RESID 367 (N): H 9.339 9.339 8.952 0.387 RESID 368 (V): N 115.643 115.643 120.471 -4.828 RESID 368 (V): HA 5.119 5.119 3.844 1.275 RESID 368 (V): CA 60.907 60.907 64.345 -3.438 RESID 368 (V): CB 33.792 33.792 31.275 2.517 RESID 368 (V): H 7.280 7.280 7.797 -0.517 RESID 369 (V): N 121.508 121.508 121.441 0.067 RESID 369 (V): HA 4.349 4.349 3.854 0.495 RESID 369 (V): CA 59.471 59.471 59.299 0.172 RESID 369 (V): CB 35.682 35.682 34.897 0.785 RESID 369 (V): H 8.851 8.851 8.282 0.569 RESID 370 (G): N 105.193 105.193 107.985 -2.792 RESID 370 (G): CA 43.535 43.535 43.773 -0.238 RESID 370 (G): H 7.294 7.294 7.888 -0.594 RESID 371 (G): N 104.801 104.801 109.935 -5.134 RESID 371 (G): CA 47.011 47.011 44.699 2.312 RESID 371 (G): H 8.546 8.546 8.147 0.399 RESID 372 (G): N 106.869 106.869 108.823 -1.954 RESID 372 (G): CA 44.434 44.434 44.129 0.305 RESID 372 (G): H 9.196 9.196 8.177 1.019 RESID 373 (E): N 117.923 117.923 119.002 -1.079 RESID 373 (E): HA 4.499 4.499 4.133 0.366 RESID 373 (E): CA 55.544 55.544 56.167 -0.623 RESID 373 (E): CB 31.018 31.018 30.429 0.589 RESID 373 (E): H 8.384 8.384 8.437 -0.053 RESID 374 (R): N 120.877 120.877 120.262 0.615 RESID 374 (R): HA 1.388 1.388 3.064 -1.676 RESID 374 (R): CA 57.419 57.419 55.482 1.937 RESID 374 (R): CB 30.109 30.109 29.168 0.941 RESID 374 (R): H 8.280 8.280 8.388 -0.108 RESID 375 (N): N 122.499 122.499 121.040 1.459 RESID 375 (N): HA 4.773 4.773 4.917 -0.144 RESID 375 (N): CA 53.010 53.010 51.865 1.145 RESID 375 (N): CB 39.421 39.421 41.232 -1.811 RESID 375 (N): H 7.401 7.401 7.857 -0.456 RESID 376 (R): N 115.074 115.074 117.428 -2.354 RESID 376 (R): HA 4.468 4.468 4.231 0.237 RESID 376 (R): CA 58.536 58.536 58.340 0.196 RESID 376 (R): CB 29.990 29.990 30.119 -0.129 RESID 376 (R): H 8.345 8.345 8.620 -0.275 RESID 377 (L): N 121.453 121.453 121.065 0.388 RESID 377 (L): HA 5.292 5.292 4.794 0.498 RESID 377 (L): CA 54.172 54.172 54.912 -0.740 RESID 377 (L): CB 44.954 44.954 43.433 1.521 RESID 377 (L): H 7.998 7.998 7.588 0.410 RESID 378 (I): N 125.635 125.635 127.530 -1.895 RESID 378 (I): HA 5.020 5.020 4.781 0.239 RESID 378 (I): CA 57.333 57.333 58.572 -1.239 RESID 378 (I): CB 39.954 39.954 39.838 0.116 RESID 378 (I): H 9.929 9.929 9.141 0.788 RESID 379 (Y): N 127.743 127.743 129.589 -1.846 RESID 379 (Y): HA 4.888 4.888 4.979 -0.091 RESID 379 (Y): CA 57.413 57.413 56.737 0.676 RESID 379 (Y): CB 41.857 41.857 40.547 1.310 RESID 379 (Y): H 9.537 9.537 9.291 0.246 RESID 380 (C): N 127.976 127.976 128.638 -0.662 RESID 380 (C): HA 5.714 5.714 5.611 0.103 RESID 380 (C): CA 55.928 55.928 55.582 0.346 RESID 380 (C): CB 29.477 29.477 30.337 -0.860 RESID 380 (C): H 8.654 8.654 8.686 -0.032 RESID 381 (S): N 121.855 121.855 120.990 0.865 RESID 381 (S): HA 5.571 5.571 5.228 0.343 RESID 381 (S): CA 56.598 56.598 56.809 -0.212 RESID 381 (S): CB 66.425 66.425 66.167 0.258 RESID 381 (S): H 9.601 9.601 9.045 0.556 RESID 382 (N): N 115.900 115.900 117.235 -1.335 RESID 382 (N): HA 4.615 4.615 4.448 0.167 RESID 382 (N): CA 54.087 54.087 54.176 -0.089 RESID 382 (N): CB 38.633 38.633 37.952 0.681 RESID 382 (N): H 8.339 8.339 8.637 -0.298 RESID 383 (L): N 115.831 115.831 120.101 -4.270 RESID 383 (L): HA 4.459 4.459 4.480 -0.021 RESID 383 (L): CA 54.323 54.323 54.529 -0.206 RESID 383 (L): CB 41.547 41.547 41.669 -0.122 RESID 383 (L): H 9.077 9.077 7.727 1.350 RESID 384 (P): HA 4.724 4.724 4.587 0.137 RESID 384 (P): CA 63.157 63.157 62.635 0.522 RESID 384 (P): CB 31.730 31.730 32.575 -0.845 RESID 385 (F): N 126.487 126.487 121.253 5.234 RESID 385 (F): HA 4.720 4.720 4.315 0.405 RESID 385 (F): CA 59.433 59.433 59.622 -0.189 RESID 385 (F): CB 37.446 37.446 39.177 -1.731 RESID 385 (F): H 9.537 9.537 8.723 0.814 RESID 386 (S): N 111.529 111.529 112.298 -0.769 RESID 386 (S): HA 4.583 4.583 4.517 0.066 RESID 386 (S): CA 58.530 58.530 58.749 -0.219 RESID 386 (S): CB 63.170 63.170 62.970 0.200 RESID 386 (S): H 8.155 8.155 7.918 0.237 RESID 387 (T): N 120.174 120.174 118.519 1.655 RESID 387 (T): HA 4.219 4.219 4.307 -0.088 RESID 387 (T): CA 65.865 65.865 64.075 1.790 RESID 387 (T): CB 69.511 69.511 69.774 -0.263 RESID 387 (T): H 7.749 7.749 7.511 0.238 RESID 388 (A): N 131.537 131.537 125.910 5.627 RESID 388 (A): HA 5.097 5.097 4.721 0.376 RESID 388 (A): CA 50.214 50.214 50.628 -0.414 RESID 388 (A): CB 21.623 21.623 21.708 -0.085 RESID 388 (A): H 9.811 9.811 8.609 1.202 RESID 389 (K): N 123.180 123.180 122.533 0.647 RESID 389 (K): HA 4.046 4.046 4.017 0.029 RESID 389 (K): CA 61.414 61.414 59.941 1.473 RESID 389 (K): CB 32.481 32.481 32.389 0.092 RESID 389 (K): H 9.292 9.292 9.049 0.243 RESID 390 (S): N 111.090 111.090 111.837 -0.747 RESID 390 (S): HA 4.451 4.451 4.299 0.152 RESID 390 (S): CA 61.697 61.697 60.762 0.935 RESID 390 (S): CB 61.736 61.736 62.745 -1.009 RESID 390 (S): H 8.803 8.803 8.482 0.321 RESID 391 (D): N 120.920 120.920 123.823 -2.903 RESID 391 (D): HA 4.720 4.720 4.617 0.103 RESID 391 (D): CA 57.324 57.324 56.973 0.351 RESID 391 (D): CB 41.457 41.457 41.247 0.210 RESID 391 (D): H 7.309 7.309 7.712 -0.403 RESID 392 (L): N 118.028 118.028 122.035 -4.007 RESID 392 (L): HA 4.229 4.229 4.138 0.091 RESID 392 (L): CA 57.555 57.555 58.251 -0.696 RESID 392 (L): CB 42.327 42.327 42.215 0.112 RESID 392 (L): H 8.117 8.117 8.424 -0.307 RESID 393 (Y): N 118.029 118.029 118.456 -0.427 RESID 393 (Y): HA 3.983 3.983 4.001 -0.018 RESID 393 (Y): CA 64.047 64.047 62.786 1.261 RESID 393 (Y): CB 38.014 38.014 38.253 -0.239 RESID 393 (Y): H 7.979 7.979 8.492 -0.513 RESID 394 (D): N 117.161 117.161 118.948 -1.787 RESID 394 (D): HA 4.564 4.564 4.397 0.167 RESID 394 (D): CA 57.607 57.607 57.041 0.565 RESID 394 (D): CB 40.619 40.619 40.926 -0.307 RESID 394 (D): H 8.104 8.104 7.754 0.350 RESID 395 (L): N 117.683 117.683 120.512 -2.829 RESID 395 (L): HA 4.363 4.363 3.941 0.422 RESID 395 (L): CA 57.470 57.470 57.655 -0.185 RESID 395 (L): CB 42.586 42.586 41.927 0.659 RESID 395 (L): H 7.967 7.967 7.878 0.088 RESID 396 (F): N 116.010 116.010 114.812 1.198 RESID 396 (F): HA 4.223 4.223 4.596 -0.373 RESID 396 (F): CA 63.243 63.243 59.670 3.573 RESID 396 (F): CB 37.506 37.506 39.173 -1.667 RESID 396 (F): H 8.825 8.825 7.919 0.906 RESID 397 (E): N 120.436 120.436 120.179 0.257 RESID 397 (E): HA 5.502 5.502 4.207 1.295 RESID 397 (E): CA 58.463 58.463 59.307 -0.844 RESID 397 (E): CB 28.981 28.981 28.991 -0.011 RESID 397 (E): H 9.212 9.212 8.050 1.162 RESID 398 (T): N 109.592 109.592 113.351 -3.759 RESID 398 (T): HA 4.338 4.338 4.221 0.117 RESID 398 (T): CA 64.804 64.804 64.458 0.346 RESID 398 (T): CB 69.590 69.590 68.728 0.862 RESID 398 (T): H 7.480 7.480 7.892 -0.412 RESID 399 (I): N 119.695 119.695 119.184 0.511 RESID 399 (I): HA 4.134 4.134 3.913 0.221 RESID 399 (I): CA 60.923 60.923 62.518 -1.595 RESID 399 (I): CB 37.587 37.587 38.458 -0.871 RESID 399 (I): H 7.296 7.296 7.754 -0.458 RESID 400 (G): N 104.024 104.024 105.750 -1.726 RESID 400 (G): CA 44.798 44.798 45.005 -0.207 RESID 400 (G): H 7.314 7.314 7.436 -0.122 RESID 401 (K): N 117.442 117.442 121.592 -4.150 RESID 401 (K): HA 4.494 4.494 4.633 -0.139 RESID 401 (K): CA 58.091 58.091 56.951 1.140 RESID 401 (K): CB 33.144 33.144 34.845 -1.701 RESID 401 (K): H 8.481 8.481 8.425 0.056 RESID 402 (V): N 129.759 129.759 126.856 2.903 RESID 402 (V): HA 4.204 4.204 4.594 -0.390 RESID 402 (V): CA 61.597 61.597 60.346 1.251 RESID 402 (V): CB 34.120 34.120 33.488 0.632 RESID 402 (V): H 9.525 9.525 9.683 -0.158 RESID 403 (N): N 125.421 125.421 126.494 -1.073 RESID 403 (N): HA 4.950 4.950 4.888 0.062 RESID 403 (N): CA 54.198 54.198 53.716 0.482 RESID 403 (N): CB 39.398 39.398 40.691 -1.293 RESID 403 (N): H 9.127 9.127 8.910 0.217 RESID 404 (N): N 114.950 114.950 119.803 -4.853 RESID 404 (N): HA 4.935 4.935 4.870 0.065 RESID 404 (N): CA 52.914 52.914 53.303 -0.389 RESID 404 (N): CB 42.671 42.671 39.868 2.803 RESID 404 (N): H 7.571 7.571 7.508 0.063 RESID 405 (A): N 125.156 125.156 126.928 -1.772 RESID 405 (A): HA 5.218 5.218 5.439 -0.221 RESID 405 (A): CA 51.957 51.957 50.348 1.609 RESID 405 (A): CB 21.305 21.305 22.060 -0.755 RESID 405 (A): H 8.214 8.214 7.625 0.589 RESID 406 (E): N 117.348 117.348 120.219 -2.871 RESID 406 (E): HA 4.941 4.941 4.693 0.248 RESID 406 (E): CA 54.067 54.067 55.682 -1.615 RESID 406 (E): CB 35.532 35.532 33.692 1.840 RESID 406 (E): H 8.524 8.524 8.960 -0.436 RESID 407 (L): N 121.658 121.658 123.141 -1.483 RESID 407 (L): HA 4.787 4.787 4.644 0.143 RESID 407 (L): CA 54.610 54.610 54.046 0.564 RESID 407 (L): CB 43.028 43.028 43.373 -0.345 RESID 407 (L): H 9.193 9.193 8.792 0.401 RESID 408 (R): N 120.236 120.236 122.166 -1.930 RESID 408 (R): HA 4.692 4.692 3.998 0.694 RESID 408 (R): CA 55.373 55.373 55.440 -0.067 RESID 408 (R): CB 31.488 31.488 31.745 -0.257 RESID 408 (R): H 8.543 8.543 8.334 0.209 RESID 409 (Y): N 129.582 129.582 121.714 7.868 RESID 409 (Y): HA 5.357 5.357 5.317 0.040 RESID 409 (Y): CA 57.021 57.021 55.505 1.516 RESID 409 (Y): CB 41.020 41.020 40.175 0.845 RESID 409 (Y): H 9.225 9.225 8.145 1.080 RESID 410 (D): N 121.492 121.492 121.880 -0.388 RESID 410 (D): HA 4.879 4.879 4.742 0.137 RESID 410 (D): CA 52.763 52.763 55.968 -3.205 RESID 410 (D): CB 41.036 41.036 41.288 -0.252 RESID 410 (D): H 9.465 9.465 8.747 0.718 RESID 411 (S): N 112.941 112.941 114.508 -1.567 RESID 411 (S): HA 4.466 4.466 4.471 -0.005 RESID 411 (S): CA 61.313 61.313 60.243 1.070 RESID 411 (S): CB 62.961 62.961 64.003 -1.042 RESID 411 (S): H 8.707 8.707 8.248 0.459 RESID 412 (K): N 120.869 120.869 118.123 2.746 RESID 412 (K): HA 4.784 4.784 4.429 0.355 RESID 412 (K): CA 55.545 55.545 56.238 -0.693 RESID 412 (K): CB 32.453 32.453 33.732 -1.279 RESID 412 (K): H 8.522 8.522 7.870 0.652 RESID 413 (G): N 109.362 109.362 105.978 3.384 RESID 413 (G): CA 45.595 45.595 44.513 1.082 RESID 413 (G): H 8.530 8.530 7.935 0.595 RESID 414 (A): N 126.379 126.379 124.850 1.529 RESID 414 (A): HA 5.094 5.094 4.553 0.541 RESID 414 (A): CA 50.147 50.147 49.983 0.164 RESID 414 (A): CB 18.468 18.468 19.071 -0.603 RESID 414 (A): H 8.973 8.973 7.801 1.172 RESID 415 (P): HA 4.612 4.612 4.943 -0.331 RESID 415 (P): CA 63.235 63.235 62.210 1.025 RESID 415 (P): CB 33.214 33.214 31.722 1.492 RESID 416 (T): N 105.947 105.947 115.863 -9.916 RESID 416 (T): HA 4.626 4.626 4.218 0.408 RESID 416 (T): CA 61.766 61.766 62.716 -0.950 RESID 416 (T): CB 72.228 72.228 69.072 3.156 RESID 416 (T): H 8.057 8.057 8.608 -0.551 RESID 417 (G): N 113.129 113.129 109.098 4.031 RESID 417 (G): CA 46.439 46.439 44.841 1.598 RESID 417 (G): H 8.619 8.619 8.404 0.215 RESID 418 (I): N 119.665 119.665 120.610 -0.945 RESID 418 (I): HA 5.250 5.250 4.756 0.493 RESID 418 (I): CA 59.271 59.271 59.723 -0.452 RESID 418 (I): CB 40.316 40.316 41.622 -1.306 RESID 418 (I): H 7.655 7.655 7.159 0.496 RESID 419 (A): N 126.865 126.865 127.424 -0.559 RESID 419 (A): HA 5.195 5.195 5.197 -0.002 RESID 419 (A): CA 50.233 50.233 50.437 -0.204 RESID 419 (A): CB 25.826 25.826 23.077 2.749 RESID 419 (A): H 9.351 9.351 8.834 0.517 RESID 420 (V): N 117.478 117.478 119.501 -2.023 RESID 420 (V): HA 4.964 4.964 4.803 0.161 RESID 420 (V): CA 60.912 60.912 61.305 -0.393 RESID 420 (V): CB 34.342 34.342 35.663 -1.321 RESID 420 (V): H 8.341 8.341 8.919 -0.578 RESID 421 (V): N 126.379 126.379 126.612 -0.233 RESID 421 (V): HA 4.453 4.453 4.256 0.197 RESID 421 (V): CA 61.204 61.204 60.749 0.455 RESID 421 (V): CB 35.675 35.675 34.825 0.850 RESID 421 (V): H 8.965 8.965 9.028 -0.063 RESID 422 (E): N 127.424 127.424 128.024 -0.600 RESID 422 (E): HA 5.155 5.155 4.795 0.360 RESID 422 (E): CA 54.843 54.843 54.796 0.047 RESID 422 (E): CB 33.800 33.800 31.433 2.367 RESID 422 (E): H 9.421 9.421 8.904 0.517 RESID 423 (Y): N 128.132 128.132 127.303 0.829 RESID 423 (Y): HA 4.901 4.901 4.854 0.047 RESID 423 (Y): CA 61.370 61.370 59.337 2.033 RESID 423 (Y): CB 39.371 39.371 39.418 -0.047 RESID 423 (Y): H 8.849 8.849 8.327 0.522 RESID 424 (D): N 119.634 119.634 120.097 -0.463 RESID 424 (D): HA 4.773 4.773 4.469 0.304 RESID 424 (D): CA 57.439 57.439 56.377 1.062 RESID 424 (D): CB 42.747 42.747 41.668 1.079 RESID 424 (D): H 8.220 8.220 8.574 -0.354 RESID 425 (N): N 115.552 115.552 113.097 2.455 RESID 425 (N): HA 5.258 5.258 4.755 0.503 RESID 425 (N): CA 51.376 51.376 52.589 -1.212 RESID 425 (N): CB 41.034 41.034 40.026 1.008 RESID 425 (N): H 9.411 9.411 7.609 1.802 RESID 426 (V): N 126.520 126.520 125.904 0.616 RESID 426 (V): HA 3.917 3.917 3.892 0.025 RESID 426 (V): CA 65.190 65.190 65.055 0.135 RESID 426 (V): CB 31.822 31.822 32.303 -0.481 RESID 426 (V): H 9.154 9.154 8.792 0.362 RESID 427 (D): N 120.717 120.717 118.427 2.290 RESID 427 (D): HA 4.578 4.578 4.415 0.163 RESID 427 (D): CA 57.344 57.344 57.060 0.284 RESID 427 (D): CB 40.033 40.033 40.982 -0.949 RESID 427 (D): H 8.305 8.305 8.538 -0.233 RESID 428 (D): N 117.482 117.482 119.769 -2.287 RESID 428 (D): HA 4.462 4.462 4.249 0.213 RESID 428 (D): CA 56.490 56.490 56.803 -0.313 RESID 428 (D): CB 40.053 40.053 40.691 -0.638 RESID 428 (D): H 7.600 7.600 7.829 -0.229 RESID 429 (A): N 123.645 123.645 122.656 0.989 RESID 429 (A): HA 3.854 3.854 3.653 0.201 RESID 429 (A): CA 55.884 55.884 55.102 0.782 RESID 429 (A): CB 18.426 18.426 18.361 0.065 RESID 429 (A): H 7.153 7.153 7.417 -0.264 RESID 430 (D): N 115.821 115.821 117.039 -1.218 RESID 430 (D): HA 4.478 4.478 4.466 0.012 RESID 430 (D): CA 57.568 57.568 56.765 0.803 RESID 430 (D): CB 40.307 40.307 41.016 -0.709 RESID 430 (D): H 8.029 8.029 7.839 0.190 RESID 431 (V): N 120.911 120.911 119.350 1.561 RESID 431 (V): HA 3.861 3.861 3.797 0.064 RESID 431 (V): CA 65.987 65.987 65.933 0.054 RESID 431 (V): CB 31.505 31.505 32.219 -0.714 RESID 431 (V): H 7.509 7.509 7.378 0.131 RESID 432 (C): N 121.808 121.808 120.834 0.974 RESID 432 (C): HA 3.953 3.953 3.971 -0.018 RESID 432 (C): CA 63.307 63.307 63.572 -0.265 RESID 432 (C): CB 26.151 26.151 27.332 -1.181 RESID 432 (C): H 8.601 8.601 8.035 0.566 RESID 433 (I): N 117.428 117.428 115.576 1.852 RESID 433 (I): HA 3.576 3.576 3.818 -0.242 RESID 433 (I): CA 65.891 65.891 63.823 2.068 RESID 433 (I): CB 38.339 38.339 37.587 0.751 RESID 433 (I): H 7.724 7.724 7.821 -0.097 RESID 434 (E): N 117.961 117.961 116.442 1.519 RESID 434 (E): HA 4.196 4.196 4.413 -0.217 RESID 434 (E): CA 59.655 59.655 56.542 3.112 RESID 434 (E): CB 30.386 30.386 30.901 -0.515 RESID 434 (E): H 7.663 7.663 7.751 -0.088 RESID 435 (R): N 114.681 114.681 118.812 -4.131 RESID 435 (R): HA 4.510 4.510 4.448 0.062 RESID 435 (R): CA 58.258 58.258 57.624 0.634 RESID 435 (R): CB 31.932 31.932 32.037 -0.105 RESID 435 (R): H 9.001 9.001 7.924 1.077 RESID 436 (L): N 115.828 115.828 119.232 -3.404 RESID 436 (L): HA 4.808 4.808 4.255 0.553 RESID 436 (L): CA 54.863 54.863 55.763 -0.900 RESID 436 (L): CB 43.002 43.002 42.069 0.933 RESID 436 (L): H 9.081 9.081 8.087 0.994 RESID 437 (N): N 117.474 117.474 117.204 0.270 RESID 437 (N): HA 4.795 4.795 4.623 0.172 RESID 437 (N): CA 56.019 56.019 54.011 2.008 RESID 437 (N): CB 38.676 38.676 37.311 1.365 RESID 437 (N): H 7.877 7.877 7.812 0.065 RESID 438 (N): N 122.633 122.633 115.216 7.417 RESID 438 (N): HA 4.594 4.594 4.613 -0.019 RESID 438 (N): CA 55.766 55.766 53.844 1.922 RESID 438 (N): CB 38.424 38.424 39.359 -0.935 RESID 438 (N): H 9.348 9.348 8.163 1.185 RESID 439 (Y): N 121.536 121.536 123.836 -2.300 RESID 439 (Y): HA 4.598 4.598 4.260 0.338 RESID 439 (Y): CA 58.010 58.010 59.065 -1.055 RESID 439 (Y): CB 40.883 40.883 38.837 2.046 RESID 439 (Y): H 8.130 8.130 7.666 0.464 RESID 440 (N): N 126.630 126.630 126.947 -0.317 RESID 440 (N): HA 5.138 5.138 4.621 0.517 RESID 440 (N): CA 53.649 53.649 53.796 -0.147 RESID 440 (N): CB 39.446 39.446 38.312 1.134 RESID 440 (N): H 8.066 8.066 8.304 -0.238 RESID 441 (Y): N 129.758 129.758 126.531 3.227 RESID 441 (Y): HA 4.944 4.944 4.456 0.488 RESID 441 (Y): CA 55.910 55.910 56.914 -1.004 RESID 441 (Y): CB 41.290 41.290 40.565 0.725 RESID 441 (Y): H 9.249 9.249 8.272 0.977 RESID 442 (G): N 114.955 114.955 115.967 -1.012 RESID 442 (G): CA 46.869 46.869 45.104 1.765 RESID 442 (G): H 8.736 8.736 8.735 0.001 RESID 443 (G): N 103.860 103.860 107.246 -3.386 RESID 443 (G): CA 45.179 45.179 44.607 0.572 RESID 443 (G): H 7.790 7.790 8.069 -0.279 RESID 444 (C): N 120.702 120.702 119.262 1.440 RESID 444 (C): HA 4.711 4.711 4.657 0.055 RESID 444 (C): CA 58.227 58.227 57.441 0.786 RESID 444 (C): CB 31.053 31.053 30.189 0.864 RESID 444 (C): H 7.768 7.768 7.605 0.163 RESID 445 (D): N 122.912 122.912 127.618 -4.706 RESID 445 (D): HA 5.079 5.079 4.707 0.372 RESID 445 (D): CA 53.795 53.795 55.550 -1.755 RESID 445 (D): CB 40.366 40.366 40.574 -0.208 RESID 445 (D): H 8.674 8.674 8.644 0.030 RESID 446 (L): N 127.057 127.057 126.134 0.923 RESID 446 (L): HA 4.580 4.580 4.146 0.434 RESID 446 (L): CA 56.412 56.412 55.645 0.767 RESID 446 (L): CB 42.372 42.372 42.704 -0.332 RESID 446 (L): H 9.273 9.273 7.965 1.308 RESID 447 (D): N 122.705 122.705 121.646 1.059 RESID 447 (D): HA 5.476 5.476 4.934 0.542 RESID 447 (D): CA 53.132 53.132 53.756 -0.624 RESID 447 (D): CB 42.474 42.474 43.986 -1.512 RESID 447 (D): H 8.425 8.425 8.330 0.095 RESID 448 (I): N 126.467 126.467 126.179 0.288 RESID 448 (I): HA 5.454 5.454 5.108 0.346 RESID 448 (I): CA 59.710 59.710 59.277 0.433 RESID 448 (I): CB 41.026 41.026 40.940 0.086 RESID 448 (I): H 8.872 8.872 8.936 -0.064 RESID 449 (S): N 120.237 120.237 119.125 1.112 RESID 449 (S): HA 4.684 4.684 4.662 0.022 RESID 449 (S): CA 57.284 57.284 56.038 1.246 RESID 449 (S): CB 65.778 65.778 65.525 0.253 RESID 449 (S): H 9.180 9.180 8.979 0.201 RESID 450 (Y): N 117.928 117.928 121.424 -3.496 RESID 450 (Y): HA 5.060 5.060 4.681 0.379 RESID 450 (Y): CA 59.237 59.237 60.136 -0.899 RESID 450 (Y): CB 38.449 38.449 38.547 -0.098 RESID 450 (Y): H 8.369 8.369 8.818 -0.449 RESID 451 (A): N 123.741 123.741 127.557 -3.816 RESID 451 (A): HA 4.974 4.974 4.605 0.369 RESID 451 (A): CA 51.045 51.045 51.606 -0.561 RESID 451 (A): CB 20.806 20.806 19.533 1.273 RESID 451 (A): H 9.552 9.552 8.845 0.707 RESID 452 (K): N 121.891 121.891 125.734 -3.843 RESID 452 (K): HA 4.679 4.679 4.469 0.210 RESID 452 (K): CA 55.081 55.081 54.930 0.151 RESID 452 (K): CB 35.660 35.660 33.356 2.304 RESID 452 (K): H 9.301 9.301 8.681 0.620 RESID 453 (R): N 125.493 125.493 127.270 -1.777 RESID 453 (R): HA 4.841 4.841 4.368 0.473 RESID 453 (R): CA 56.649 56.649 54.801 1.848 RESID 453 (R): CB 30.144 30.144 31.106 -0.962 RESID 453 (R): H 8.783 8.783 8.703 0.080 N HA C CA CB H RESID 357 (V): 2.008 0.218 ----- 0.766 0.301 0.367 RESID 358 (N): 0.699 0.326 ----- 0.071 -0.369 0.298 RESID 359 (E): -0.580 0.420 ----- -0.069 0.669 -0.177 RESID 360 (E): -0.691 0.257 ----- -0.054 0.057 -0.091 RESID 361 (A): 1.912 0.197 ----- 0.138 0.270 0.653 RESID 362 (R): 1.149 0.318 ----- 0.367 0.632 0.660 RESID 363 (K): 0.244 0.244 ----- -0.664 0.400 0.636 RESID 364 (F): 2.357 0.254 ----- 2.080 0.714 0.325 RESID 365 (T): -7.973 0.019 ----- -0.019 0.031 -0.061 RESID 366 (E): 1.965 0.062 ----- -0.025 0.013 -0.477 RESID 367 (N): 1.317 0.294 ----- -1.017 -0.087 0.387 RESID 368 (V): -4.828 1.275 ----- -3.438 2.517 -0.517 RESID 369 (V): 0.067 0.495 ----- 0.172 0.785 0.569 RESID 370 (G): -2.792 ----- ----- -0.238 ----- -0.594 RESID 371 (G): -5.134 ----- ----- 2.312 ----- 0.399 RESID 372 (G): -1.954 ----- ----- 0.305 ----- 1.019 RESID 373 (E): -1.079 0.366 ----- -0.623 0.589 -0.053 RESID 374 (R): 0.615 -1.676 ----- 1.937 0.941 -0.108 RESID 375 (N): 1.459 -0.144 ----- 1.145 -1.811 -0.456 RESID 376 (R): -2.354 0.237 ----- 0.196 -0.129 -0.275 RESID 377 (L): 0.388 0.498 ----- -0.740 1.521 0.410 RESID 378 (I): -1.895 0.239 ----- -1.239 0.116 0.788 RESID 379 (Y): -1.846 -0.091 ----- 0.676 1.310 0.246 RESID 380 (C): -0.662 0.103 ----- 0.346 -0.860 -0.032 RESID 381 (S): 0.865 0.343 ----- -0.212 0.258 0.556 RESID 382 (N): -1.335 0.167 ----- -0.089 0.681 -0.298 RESID 383 (L): -4.270 -0.021 ----- -0.206 -0.122 1.350 RESID 384 (P): ----- 0.137 ----- 0.522 -0.845 ----- RESID 385 (F): 5.234 0.405 ----- -0.189 -1.731 0.814 RESID 386 (S): -0.769 0.066 ----- -0.219 0.200 0.237 RESID 387 (T): 1.655 -0.088 ----- 1.790 -0.263 0.238 RESID 388 (A): 5.627 0.376 ----- -0.414 -0.085 1.202 RESID 389 (K): 0.647 0.029 ----- 1.473 0.092 0.243 RESID 390 (S): -0.747 0.152 ----- 0.935 -1.009 0.321 RESID 391 (D): -2.903 0.103 ----- 0.351 0.210 -0.403 RESID 392 (L): -4.007 0.091 ----- -0.696 0.112 -0.307 RESID 393 (Y): -0.427 -0.018 ----- 1.261 -0.239 -0.513 RESID 394 (D): -1.787 0.167 ----- 0.565 -0.307 0.350 RESID 395 (L): -2.829 0.422 ----- -0.185 0.659 0.088 RESID 396 (F): 1.198 -0.373 ----- 3.573 -1.667 0.906 RESID 397 (E): 0.257 1.295 ----- -0.844 -0.011 1.162 RESID 398 (T): -3.759 0.117 ----- 0.346 0.862 -0.412 RESID 399 (I): 0.511 0.221 ----- -1.595 -0.871 -0.458 RESID 400 (G): -1.726 ----- ----- -0.207 ----- -0.122 RESID 401 (K): -4.150 -0.139 ----- 1.140 -1.701 0.056 RESID 402 (V): 2.903 -0.390 ----- 1.251 0.632 -0.158 RESID 403 (N): -1.073 0.062 ----- 0.482 -1.293 0.217 RESID 404 (N): -4.853 0.065 ----- -0.389 2.803 0.063 RESID 405 (A): -1.772 -0.221 ----- 1.609 -0.755 0.589 RESID 406 (E): -2.871 0.248 ----- -1.615 1.840 -0.436 RESID 407 (L): -1.483 0.143 ----- 0.564 -0.345 0.401 RESID 408 (R): -1.930 0.694 ----- -0.067 -0.257 0.209 RESID 409 (Y): 7.868 0.040 ----- 1.516 0.845 1.080 RESID 410 (D): -0.388 0.137 ----- -3.205 -0.252 0.718 RESID 411 (S): -1.567 -0.005 ----- 1.070 -1.042 0.459 RESID 412 (K): 2.746 0.355 ----- -0.693 -1.279 0.652 RESID 413 (G): 3.384 ----- ----- 1.082 ----- 0.595 RESID 414 (A): 1.529 0.541 ----- 0.164 -0.603 1.172 RESID 415 (P): ----- -0.331 ----- 1.025 1.492 ----- RESID 416 (T): -9.916 0.408 ----- -0.950 3.156 -0.551 RESID 417 (G): 4.031 ----- ----- 1.598 ----- 0.215 RESID 418 (I): -0.945 0.493 ----- -0.452 -1.306 0.496 RESID 419 (A): -0.559 -0.002 ----- -0.204 2.749 0.517 RESID 420 (V): -2.023 0.161 ----- -0.393 -1.321 -0.578 RESID 421 (V): -0.233 0.197 ----- 0.455 0.850 -0.063 RESID 422 (E): -0.600 0.360 ----- 0.047 2.367 0.517 RESID 423 (Y): 0.829 0.047 ----- 2.033 -0.047 0.522 RESID 424 (D): -0.463 0.304 ----- 1.062 1.079 -0.354 RESID 425 (N): 2.455 0.503 ----- -1.212 1.008 1.802 RESID 426 (V): 0.616 0.025 ----- 0.135 -0.481 0.362 RESID 427 (D): 2.290 0.163 ----- 0.284 -0.949 -0.233 RESID 428 (D): -2.287 0.213 ----- -0.313 -0.638 -0.229 RESID 429 (A): 0.989 0.201 ----- 0.782 0.065 -0.264 RESID 430 (D): -1.218 0.012 ----- 0.803 -0.709 0.190 RESID 431 (V): 1.561 0.064 ----- 0.054 -0.714 0.131 RESID 432 (C): 0.974 -0.018 ----- -0.265 -1.181 0.566 RESID 433 (I): 1.852 -0.242 ----- 2.068 0.751 -0.097 RESID 434 (E): 1.519 -0.217 ----- 3.112 -0.515 -0.088 RESID 435 (R): -4.131 0.062 ----- 0.634 -0.105 1.077 RESID 436 (L): -3.404 0.553 ----- -0.900 0.933 0.994 RESID 437 (N): 0.270 0.172 ----- 2.008 1.365 0.065 RESID 438 (N): 7.417 -0.019 ----- 1.922 -0.935 1.185 RESID 439 (Y): -2.300 0.338 ----- -1.055 2.046 0.464 RESID 440 (N): -0.317 0.517 ----- -0.147 1.134 -0.238 RESID 441 (Y): 3.227 0.488 ----- -1.004 0.725 0.977 RESID 442 (G): -1.012 ----- ----- 1.765 ----- 0.001 RESID 443 (G): -3.386 ----- ----- 0.572 ----- -0.279 RESID 444 (C): 1.440 0.055 ----- 0.786 0.864 0.163 RESID 445 (D): -4.706 0.372 ----- -1.755 -0.208 0.030 RESID 446 (L): 0.923 0.434 ----- 0.767 -0.332 1.308 RESID 447 (D): 1.059 0.542 ----- -0.624 -1.512 0.095 RESID 448 (I): 0.288 0.346 ----- 0.433 0.086 -0.064 RESID 449 (S): 1.112 0.022 ----- 1.246 0.253 0.201 RESID 450 (Y): -3.496 0.379 ----- -0.899 -0.098 -0.449 RESID 451 (A): -3.816 0.369 ----- -0.561 1.273 0.707 RESID 452 (K): -3.843 0.210 ----- 0.151 2.304 0.620 RESID 453 (R): -1.777 0.473 ----- 1.848 -0.962 0.080 DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 95 Average Difference: 0.478 +/- 2.858 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 106 Average Difference: -0.206 +/- 0.345 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: 1.172 ppm Count: 98 Average Difference: -0.265 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.089 ppm Count: 90 Average Difference: -0.167 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 95 Average Difference: -0.256 +/- 0.519 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 356 (S): HA 4.770 4.770 4.608 0.162 RESID 356 (S): CA 58.321 58.321 57.848 0.473 RESID 356 (S): CB 64.174 64.174 64.287 -0.113 RESID 357 (V): N 121.456 121.456 121.062 0.394 RESID 357 (V): HA 4.324 4.324 4.180 0.144 RESID 357 (V): CA 62.889 62.889 62.224 0.666 RESID 357 (V): CB 32.930 32.930 32.945 -0.015 RESID 357 (V): H 8.587 8.587 8.297 0.290 RESID 358 (N): N 121.843 121.843 124.792 -2.949 RESID 358 (N): HA 4.936 4.936 4.979 -0.043 RESID 358 (N): CA 53.511 53.511 52.208 1.303 RESID 358 (N): CB 38.739 38.739 40.925 -2.186 RESID 358 (N): H 8.707 8.707 8.217 0.490 RESID 359 (E): N 122.284 122.284 121.377 0.907 RESID 359 (E): HA 4.379 4.379 4.084 0.295 RESID 359 (E): CA 58.808 58.808 59.077 -0.269 RESID 359 (E): CB 30.002 30.002 29.619 0.383 RESID 359 (E): H 8.757 8.757 8.853 -0.096 RESID 360 (E): N 119.821 119.821 120.688 -0.867 RESID 360 (E): HA 4.317 4.317 4.070 0.247 RESID 360 (E): CA 59.132 59.132 59.589 -0.457 RESID 360 (E): CB 29.336 29.336 29.086 0.250 RESID 360 (E): H 8.696 8.696 8.679 0.017 RESID 361 (A): N 123.471 123.471 120.390 3.081 RESID 361 (A): HA 4.410 4.410 4.113 0.297 RESID 361 (A): CA 54.949 54.949 54.459 0.490 RESID 361 (A): CB 18.709 18.709 18.244 0.465 RESID 361 (A): H 8.283 8.283 8.360 -0.077 RESID 362 (R): N 119.019 119.019 117.649 1.370 RESID 362 (R): HA 4.376 4.376 4.118 0.258 RESID 362 (R): CA 58.806 58.806 58.893 -0.087 RESID 362 (R): CB 30.231 30.231 30.303 -0.072 RESID 362 (R): H 8.237 8.237 7.438 0.799 RESID 363 (K): N 118.549 118.549 119.372 -0.823 RESID 363 (K): HA 4.317 4.317 3.995 0.322 RESID 363 (K): CA 58.595 58.595 59.238 -0.643 RESID 363 (K): CB 32.524 32.524 32.200 0.324 RESID 363 (K): H 8.429 8.429 8.198 0.231 RESID 364 (F): N 119.023 119.023 116.831 2.192 RESID 364 (F): HA 4.598 4.598 4.348 0.250 RESID 364 (F): CA 61.240 61.240 59.183 2.057 RESID 364 (F): CB 40.211 40.211 39.486 0.725 RESID 364 (F): H 8.247 8.247 8.008 0.239 RESID 365 (T): N 102.103 102.103 109.181 -7.078 RESID 365 (T): HA 4.370 4.370 4.329 0.041 RESID 365 (T): CA 61.774 61.774 61.485 0.289 RESID 365 (T): CB 70.321 70.321 70.143 0.178 RESID 365 (T): H 7.761 7.761 8.019 -0.258 RESID 366 (E): N 124.823 124.823 122.745 2.078 RESID 366 (E): HA 4.474 4.474 4.461 0.013 RESID 366 (E): CA 57.183 57.183 56.130 1.053 RESID 366 (E): CB 30.673 30.673 30.895 -0.222 RESID 366 (E): H 7.940 7.940 7.629 0.311 RESID 367 (N): N 118.676 118.676 119.827 -1.151 RESID 367 (N): HA 4.611 4.611 4.361 0.250 RESID 367 (N): CA 54.081 54.081 54.409 -0.328 RESID 367 (N): CB 37.313 37.313 38.595 -1.282 RESID 367 (N): H 9.339 9.339 8.876 0.463 RESID 368 (V): N 115.643 115.643 117.627 -1.984 RESID 368 (V): HA 5.119 5.119 4.199 0.920 RESID 368 (V): CA 60.907 60.907 62.628 -1.721 RESID 368 (V): CB 33.792 33.792 32.232 1.560 RESID 368 (V): H 7.280 7.280 7.503 -0.223 RESID 369 (V): N 121.508 121.508 122.171 -0.663 RESID 369 (V): HA 4.349 4.349 3.900 0.449 RESID 369 (V): CA 59.471 59.471 59.635 -0.164 RESID 369 (V): CB 35.682 35.682 35.166 0.516 RESID 369 (V): H 8.851 8.851 8.462 0.389 RESID 370 (G): N 105.193 105.193 110.277 -5.084 RESID 370 (G): CA 43.535 43.535 44.298 -0.763 RESID 370 (G): H 7.294 7.294 7.673 -0.379 RESID 371 (G): N 104.801 104.801 110.496 -5.695 RESID 371 (G): CA 47.011 47.011 44.843 2.168 RESID 371 (G): H 8.546 8.546 7.926 0.620 RESID 372 (G): N 106.869 106.869 108.513 -1.644 RESID 372 (G): CA 44.434 44.434 43.774 0.660 RESID 372 (G): H 9.196 9.196 8.034 1.162 RESID 373 (E): N 117.923 117.923 118.815 -0.892 RESID 373 (E): HA 4.499 4.499 4.103 0.396 RESID 373 (E): CA 55.544 55.544 56.530 -0.986 RESID 373 (E): CB 31.018 31.018 30.586 0.432 RESID 373 (E): H 8.384 8.384 8.505 -0.121 RESID 374 (R): N 120.877 120.877 121.056 -0.179 RESID 374 (R): HA 1.388 1.388 2.931 -1.543 RESID 374 (R): CA 57.419 57.419 56.385 1.034 RESID 374 (R): CB 30.109 30.109 29.367 0.742 RESID 374 (R): H 8.280 8.280 8.412 -0.132 RESID 375 (N): N 122.499 122.499 121.872 0.627 RESID 375 (N): HA 4.773 4.773 4.976 -0.203 RESID 375 (N): CA 53.010 53.010 51.625 1.385 RESID 375 (N): CB 39.421 39.421 41.509 -2.088 RESID 375 (N): H 7.401 7.401 8.033 -0.632 RESID 376 (R): N 115.074 115.074 116.595 -1.521 RESID 376 (R): HA 4.468 4.468 4.207 0.261 RESID 376 (R): CA 58.536 58.536 58.130 0.405 RESID 376 (R): CB 29.990 29.990 30.169 -0.179 RESID 376 (R): H 8.345 8.345 8.636 -0.291 RESID 377 (L): N 121.453 121.453 121.018 0.435 RESID 377 (L): HA 5.292 5.292 4.540 0.752 RESID 377 (L): CA 54.172 54.172 54.427 -0.255 RESID 377 (L): CB 44.954 44.954 42.360 2.594 RESID 377 (L): H 7.998 7.998 7.658 0.340 RESID 378 (I): N 125.635 125.635 127.703 -2.068 RESID 378 (I): HA 5.020 5.020 4.737 0.283 RESID 378 (I): CA 57.333 57.333 59.013 -1.680 RESID 378 (I): CB 39.954 39.954 39.712 0.242 RESID 378 (I): H 9.929 9.929 9.164 0.765 RESID 379 (Y): N 127.743 127.743 130.053 -2.310 RESID 379 (Y): HA 4.888 4.888 4.657 0.231 RESID 379 (Y): CA 57.413 57.413 57.651 -0.239 RESID 379 (Y): CB 41.857 41.857 39.834 2.023 RESID 379 (Y): H 9.537 9.537 8.952 0.585 RESID 380 (C): N 127.976 127.976 128.871 -0.895 RESID 380 (C): HA 5.714 5.714 5.554 0.160 RESID 380 (C): CA 55.928 55.928 55.964 -0.036 RESID 380 (C): CB 29.477 29.477 30.593 -1.117 RESID 380 (C): H 8.654 8.654 8.786 -0.132 RESID 381 (S): N 121.855 121.855 121.242 0.613 RESID 381 (S): HA 5.571 5.571 5.210 0.361 RESID 381 (S): CA 56.598 56.598 56.774 -0.176 RESID 381 (S): CB 66.425 66.425 66.422 0.003 RESID 381 (S): H 9.601 9.601 9.134 0.467 RESID 382 (N): N 115.900 115.900 117.454 -1.554 RESID 382 (N): HA 4.615 4.615 4.416 0.199 RESID 382 (N): CA 54.087 54.087 54.288 -0.201 RESID 382 (N): CB 38.633 38.633 37.919 0.714 RESID 382 (N): H 8.339 8.339 8.682 -0.343 RESID 383 (L): N 115.831 115.831 119.880 -4.049 RESID 383 (L): HA 4.459 4.459 4.499 -0.040 RESID 383 (L): CA 54.323 54.323 54.577 -0.253 RESID 383 (L): CB 41.547 41.547 41.766 -0.219 RESID 383 (L): H 9.077 9.077 7.762 1.315 RESID 384 (P): HA 4.724 4.724 4.541 0.183 RESID 384 (P): CA 63.157 63.157 62.495 0.663 RESID 384 (P): CB 31.730 31.730 32.382 -0.652 RESID 385 (F): N 126.487 126.487 123.897 2.590 RESID 385 (F): HA 4.720 4.720 4.314 0.406 RESID 385 (F): CA 59.433 59.433 60.169 -0.736 RESID 385 (F): CB 37.446 37.446 39.174 -1.728 RESID 385 (F): H 9.537 9.537 8.878 0.659 RESID 386 (S): N 111.529 111.529 112.954 -1.425 RESID 386 (S): HA 4.583 4.583 4.484 0.099 RESID 386 (S): CA 58.530 58.530 58.596 -0.066 RESID 386 (S): CB 63.170 63.170 62.936 0.234 RESID 386 (S): H 8.155 8.155 7.874 0.281 RESID 387 (T): N 120.174 120.174 118.584 1.590 RESID 387 (T): HA 4.219 4.219 4.206 0.013 RESID 387 (T): CA 65.865 65.865 64.526 1.339 RESID 387 (T): CB 69.511 69.511 69.629 -0.118 RESID 387 (T): H 7.749 7.749 7.429 0.320 RESID 388 (A): N 131.537 131.537 125.684 5.853 RESID 388 (A): HA 5.097 5.097 4.730 0.367 RESID 388 (A): CA 50.214 50.214 50.769 -0.555 RESID 388 (A): CB 21.623 21.623 21.503 0.120 RESID 388 (A): H 9.811 9.811 8.479 1.332 RESID 389 (K): N 123.180 123.180 122.334 0.846 RESID 389 (K): HA 4.046 4.046 4.016 0.030 RESID 389 (K): CA 61.414 61.414 59.835 1.579 RESID 389 (K): CB 32.481 32.481 32.451 0.030 RESID 389 (K): H 9.292 9.292 9.047 0.245 RESID 390 (S): N 111.090 111.090 112.218 -1.128 RESID 390 (S): HA 4.451 4.451 4.298 0.153 RESID 390 (S): CA 61.697 61.697 60.818 0.879 RESID 390 (S): CB 61.736 61.736 62.763 -1.027 RESID 390 (S): H 8.803 8.803 8.469 0.334 RESID 391 (D): N 120.920 120.920 123.861 -2.941 RESID 391 (D): HA 4.720 4.720 4.612 0.108 RESID 391 (D): CA 57.324 57.324 56.980 0.344 RESID 391 (D): CB 41.457 41.457 41.189 0.268 RESID 391 (D): H 7.309 7.309 7.722 -0.413 RESID 392 (L): N 118.028 118.028 121.998 -3.970 RESID 392 (L): HA 4.229 4.229 4.134 0.095 RESID 392 (L): CA 57.555 57.555 58.229 -0.674 RESID 392 (L): CB 42.327 42.327 42.226 0.101 RESID 392 (L): H 8.117 8.117 8.355 -0.238 RESID 393 (Y): N 118.029 118.029 118.603 -0.574 RESID 393 (Y): HA 3.983 3.983 4.000 -0.017 RESID 393 (Y): CA 64.047 64.047 62.831 1.216 RESID 393 (Y): CB 38.014 38.014 38.264 -0.250 RESID 393 (Y): H 7.979 7.979 8.649 -0.670 RESID 394 (D): N 117.161 117.161 118.994 -1.833 RESID 394 (D): HA 4.564 4.564 4.383 0.181 RESID 394 (D): CA 57.607 57.607 57.091 0.516 RESID 394 (D): CB 40.619 40.619 40.937 -0.318 RESID 394 (D): H 8.104 8.104 7.735 0.369 RESID 395 (L): N 117.683 117.683 120.568 -2.885 RESID 395 (L): HA 4.363 4.363 3.876 0.487 RESID 395 (L): CA 57.470 57.470 57.942 -0.472 RESID 395 (L): CB 42.586 42.586 41.800 0.786 RESID 395 (L): H 7.967 7.967 8.034 -0.067 RESID 396 (F): N 116.010 116.010 116.071 -0.061 RESID 396 (F): HA 4.223 4.223 4.547 -0.324 RESID 396 (F): CA 63.243 63.243 60.154 3.089 RESID 396 (F): CB 37.506 37.506 38.745 -1.239 RESID 396 (F): H 8.825 8.825 8.123 0.702 RESID 397 (E): N 120.436 120.436 119.409 1.027 RESID 397 (E): HA 5.502 5.502 4.186 1.316 RESID 397 (E): CA 58.463 58.463 59.168 -0.705 RESID 397 (E): CB 28.981 28.981 28.921 0.060 RESID 397 (E): H 9.212 9.212 8.217 0.995 RESID 398 (T): N 109.592 109.592 112.412 -2.820 RESID 398 (T): HA 4.338 4.338 4.099 0.239 RESID 398 (T): CA 64.804 64.804 64.591 0.214 RESID 398 (T): CB 69.590 69.590 68.564 1.026 RESID 398 (T): H 7.480 7.480 7.516 -0.036 RESID 399 (I): N 119.695 119.695 120.110 -0.415 RESID 399 (I): HA 4.134 4.134 3.821 0.313 RESID 399 (I): CA 60.923 60.923 62.842 -1.919 RESID 399 (I): CB 37.587 37.587 38.286 -0.699 RESID 399 (I): H 7.296 7.296 7.682 -0.386 RESID 400 (G): N 104.024 104.024 105.096 -1.072 RESID 400 (G): CA 44.798 44.798 45.038 -0.239 RESID 400 (G): H 7.314 7.314 7.598 -0.284 RESID 401 (K): N 117.442 117.442 121.843 -4.401 RESID 401 (K): HA 4.494 4.494 4.666 -0.172 RESID 401 (K): CA 58.091 58.091 56.911 1.180 RESID 401 (K): CB 33.144 33.144 34.550 -1.406 RESID 401 (K): H 8.481 8.481 8.275 0.206 RESID 402 (V): N 129.759 129.759 126.214 3.545 RESID 402 (V): HA 4.204 4.204 4.450 -0.246 RESID 402 (V): CA 61.597 61.597 60.294 1.303 RESID 402 (V): CB 34.120 34.120 33.455 0.665 RESID 402 (V): H 9.525 9.525 9.568 -0.043 RESID 403 (N): N 125.421 125.421 123.846 1.575 RESID 403 (N): HA 4.950 4.950 4.889 0.061 RESID 403 (N): CA 54.198 54.198 53.222 0.976 RESID 403 (N): CB 39.398 39.398 40.201 -0.803 RESID 403 (N): H 9.127 9.127 8.659 0.468 RESID 404 (N): N 114.950 114.950 118.473 -3.523 RESID 404 (N): HA 4.935 4.935 4.710 0.225 RESID 404 (N): CA 52.914 52.914 53.565 -0.651 RESID 404 (N): CB 42.671 42.671 40.376 2.295 RESID 404 (N): H 7.571 7.571 7.454 0.117 RESID 405 (A): N 125.156 125.156 125.114 0.042 RESID 405 (A): HA 5.218 5.218 5.330 -0.112 RESID 405 (A): CA 51.957 51.957 50.257 1.700 RESID 405 (A): CB 21.305 21.305 22.088 -0.783 RESID 405 (A): H 8.214 8.214 7.495 0.719 RESID 406 (E): N 117.348 117.348 121.214 -3.866 RESID 406 (E): HA 4.941 4.941 4.621 0.320 RESID 406 (E): CA 54.067 54.067 56.356 -2.289 RESID 406 (E): CB 35.532 35.532 33.590 1.942 RESID 406 (E): H 8.524 8.524 9.026 -0.502 RESID 407 (L): N 121.658 121.658 124.631 -2.973 RESID 407 (L): HA 4.787 4.787 4.657 0.130 RESID 407 (L): CA 54.610 54.610 53.829 0.781 RESID 407 (L): CB 43.028 43.028 43.435 -0.407 RESID 407 (L): H 9.193 9.193 8.643 0.550 RESID 408 (R): N 120.236 120.236 124.267 -4.031 RESID 408 (R): HA 4.692 4.692 4.064 0.628 RESID 408 (R): CA 55.373 55.373 55.533 -0.160 RESID 408 (R): CB 31.488 31.488 30.853 0.635 RESID 408 (R): H 8.543 8.543 8.311 0.232 RESID 409 (Y): N 129.582 129.582 124.137 5.445 RESID 409 (Y): HA 5.357 5.357 5.338 0.019 RESID 409 (Y): CA 57.021 57.021 55.334 1.687 RESID 409 (Y): CB 41.020 41.020 41.070 -0.050 RESID 409 (Y): H 9.225 9.225 8.262 0.963 RESID 410 (D): N 121.492 121.492 124.014 -2.522 RESID 410 (D): HA 4.879 4.879 4.756 0.123 RESID 410 (D): CA 52.763 52.763 55.312 -2.549 RESID 410 (D): CB 41.036 41.036 41.419 -0.383 RESID 410 (D): H 9.465 9.465 8.280 1.185 RESID 411 (S): N 112.941 112.941 116.815 -3.874 RESID 411 (S): HA 4.466 4.466 4.382 0.084 RESID 411 (S): CA 61.313 61.313 60.650 0.663 RESID 411 (S): CB 62.961 62.961 63.422 -0.461 RESID 411 (S): H 8.707 8.707 8.826 -0.119 RESID 412 (K): N 120.869 120.869 117.262 3.607 RESID 412 (K): HA 4.784 4.784 4.471 0.313 RESID 412 (K): CA 55.545 55.545 56.668 -1.123 RESID 412 (K): CB 32.453 32.453 34.201 -1.748 RESID 412 (K): H 8.522 8.522 8.146 0.376 RESID 413 (G): N 109.362 109.362 107.441 1.921 RESID 413 (G): CA 45.595 45.595 45.235 0.360 RESID 413 (G): H 8.530 8.530 8.219 0.311 RESID 414 (A): N 126.379 126.379 124.339 2.040 RESID 414 (A): HA 5.094 5.094 4.588 0.506 RESID 414 (A): CA 50.147 50.147 49.968 0.179 RESID 414 (A): CB 18.468 18.468 19.619 -1.151 RESID 414 (A): H 8.973 8.973 7.951 1.022 RESID 415 (P): HA 4.612 4.612 5.147 -0.535 RESID 415 (P): CA 63.235 63.235 62.763 0.472 RESID 415 (P): CB 33.214 33.214 32.281 0.933 RESID 416 (T): N 105.947 105.947 111.119 -5.172 RESID 416 (T): HA 4.626 4.626 4.671 -0.045 RESID 416 (T): CA 61.766 61.766 61.231 0.535 RESID 416 (T): CB 72.228 72.228 70.620 1.608 RESID 416 (T): H 8.057 8.057 8.200 -0.143 RESID 417 (G): N 113.129 113.129 110.103 3.026 RESID 417 (G): CA 46.439 46.439 45.136 1.303 RESID 417 (G): H 8.619 8.619 8.574 0.045 RESID 418 (I): N 119.665 119.665 120.865 -1.200 RESID 418 (I): HA 5.250 5.250 4.772 0.478 RESID 418 (I): CA 59.271 59.271 59.894 -0.623 RESID 418 (I): CB 40.316 40.316 41.027 -0.711 RESID 418 (I): H 7.655 7.655 7.689 -0.034 RESID 419 (A): N 126.865 126.865 128.061 -1.196 RESID 419 (A): HA 5.195 5.195 5.249 -0.054 RESID 419 (A): CA 50.233 50.233 50.251 -0.018 RESID 419 (A): CB 25.826 25.826 23.166 2.660 RESID 419 (A): H 9.351 9.351 8.885 0.466 RESID 420 (V): N 117.478 117.478 118.919 -1.441 RESID 420 (V): HA 4.964 4.964 4.813 0.151 RESID 420 (V): CA 60.912 60.912 61.274 -0.362 RESID 420 (V): CB 34.342 34.342 35.986 -1.644 RESID 420 (V): H 8.341 8.341 8.986 -0.645 RESID 421 (V): N 126.379 126.379 125.666 0.713 RESID 421 (V): HA 4.453 4.453 4.298 0.155 RESID 421 (V): CA 61.204 61.204 60.981 0.223 RESID 421 (V): CB 35.675 35.675 35.075 0.600 RESID 421 (V): H 8.965 8.965 9.092 -0.127 RESID 422 (E): N 127.424 127.424 127.545 -0.121 RESID 422 (E): HA 5.155 5.155 4.973 0.182 RESID 422 (E): CA 54.843 54.843 54.405 0.438 RESID 422 (E): CB 33.800 33.800 31.951 1.849 RESID 422 (E): H 9.421 9.421 8.822 0.599 RESID 423 (Y): N 128.132 128.132 126.823 1.309 RESID 423 (Y): HA 4.901 4.901 4.818 0.083 RESID 423 (Y): CA 61.370 61.370 59.364 2.006 RESID 423 (Y): CB 39.371 39.371 39.390 -0.019 RESID 423 (Y): H 8.849 8.849 8.382 0.467 RESID 424 (D): N 119.634 119.634 119.422 0.212 RESID 424 (D): HA 4.773 4.773 4.501 0.272 RESID 424 (D): CA 57.439 57.439 56.122 1.317 RESID 424 (D): CB 42.747 42.747 41.647 1.100 RESID 424 (D): H 8.220 8.220 8.694 -0.474 RESID 425 (N): N 115.552 115.552 114.338 1.214 RESID 425 (N): HA 5.258 5.258 4.729 0.529 RESID 425 (N): CA 51.376 51.376 52.729 -1.353 RESID 425 (N): CB 41.034 41.034 39.827 1.207 RESID 425 (N): H 9.411 9.411 7.586 1.825 RESID 426 (V): N 126.520 126.520 125.403 1.117 RESID 426 (V): HA 3.917 3.917 3.879 0.038 RESID 426 (V): CA 65.190 65.190 65.104 0.086 RESID 426 (V): CB 31.822 31.822 32.219 -0.398 RESID 426 (V): H 9.154 9.154 8.690 0.464 RESID 427 (D): N 120.717 120.717 117.509 3.208 RESID 427 (D): HA 4.578 4.578 4.420 0.158 RESID 427 (D): CA 57.344 57.344 57.057 0.287 RESID 427 (D): CB 40.033 40.033 40.709 -0.676 RESID 427 (D): H 8.305 8.305 8.705 -0.400 RESID 428 (D): N 117.482 117.482 119.909 -2.427 RESID 428 (D): HA 4.462 4.462 4.243 0.219 RESID 428 (D): CA 56.490 56.490 56.785 -0.295 RESID 428 (D): CB 40.053 40.053 40.594 -0.541 RESID 428 (D): H 7.600 7.600 7.885 -0.285 RESID 429 (A): N 123.645 123.645 122.596 1.049 RESID 429 (A): HA 3.854 3.854 3.691 0.163 RESID 429 (A): CA 55.884 55.884 55.149 0.735 RESID 429 (A): CB 18.426 18.426 18.340 0.086 RESID 429 (A): H 7.153 7.153 7.495 -0.342 RESID 430 (D): N 115.821 115.821 117.033 -1.212 RESID 430 (D): HA 4.478 4.478 4.458 0.020 RESID 430 (D): CA 57.568 57.568 56.804 0.764 RESID 430 (D): CB 40.307 40.307 41.029 -0.722 RESID 430 (D): H 8.029 8.029 7.855 0.174 RESID 431 (V): N 120.911 120.911 119.422 1.489 RESID 431 (V): HA 3.861 3.861 3.766 0.095 RESID 431 (V): CA 65.987 65.987 66.028 -0.041 RESID 431 (V): CB 31.505 31.505 32.104 -0.599 RESID 431 (V): H 7.509 7.509 7.335 0.174 RESID 432 (C): N 121.808 121.808 120.652 1.156 RESID 432 (C): HA 3.953 3.953 3.967 -0.014 RESID 432 (C): CA 63.307 63.307 63.664 -0.357 RESID 432 (C): CB 26.151 26.151 27.351 -1.200 RESID 432 (C): H 8.601 8.601 8.076 0.525 RESID 433 (I): N 117.428 117.428 115.551 1.877 RESID 433 (I): HA 3.576 3.576 3.828 -0.252 RESID 433 (I): CA 65.891 65.891 63.853 2.038 RESID 433 (I): CB 38.339 38.339 37.613 0.726 RESID 433 (I): H 7.724 7.724 7.896 -0.172 RESID 434 (E): N 117.961 117.961 116.468 1.493 RESID 434 (E): HA 4.196 4.196 4.418 -0.222 RESID 434 (E): CA 59.655 59.655 56.559 3.096 RESID 434 (E): CB 30.386 30.386 30.934 -0.548 RESID 434 (E): H 7.663 7.663 7.692 -0.029 RESID 435 (R): N 114.681 114.681 118.787 -4.106 RESID 435 (R): HA 4.510 4.510 4.457 0.053 RESID 435 (R): CA 58.258 58.258 57.565 0.694 RESID 435 (R): CB 31.932 31.932 32.076 -0.144 RESID 435 (R): H 9.001 9.001 7.894 1.107 RESID 436 (L): N 115.828 115.828 119.434 -3.606 RESID 436 (L): HA 4.808 4.808 4.240 0.568 RESID 436 (L): CA 54.863 54.863 55.914 -1.051 RESID 436 (L): CB 43.002 43.002 42.068 0.934 RESID 436 (L): H 9.081 9.081 8.141 0.940 RESID 437 (N): N 117.474 117.474 117.298 0.176 RESID 437 (N): HA 4.795 4.795 4.652 0.143 RESID 437 (N): CA 56.019 56.019 54.081 1.938 RESID 437 (N): CB 38.676 38.676 37.634 1.042 RESID 437 (N): H 7.877 7.877 7.917 -0.040 RESID 438 (N): N 122.633 122.633 115.338 7.295 RESID 438 (N): HA 4.594 4.594 4.623 -0.029 RESID 438 (N): CA 55.766 55.766 53.780 1.986 RESID 438 (N): CB 38.424 38.424 39.385 -0.961 RESID 438 (N): H 9.348 9.348 8.164 1.184 RESID 439 (Y): N 121.536 121.536 123.739 -2.203 RESID 439 (Y): HA 4.598 4.598 4.257 0.341 RESID 439 (Y): CA 58.010 58.010 59.063 -1.053 RESID 439 (Y): CB 40.883 40.883 38.912 1.971 RESID 439 (Y): H 8.130 8.130 7.680 0.450 RESID 440 (N): N 126.630 126.630 126.680 -0.050 RESID 440 (N): HA 5.138 5.138 4.750 0.388 RESID 440 (N): CA 53.649 53.649 53.593 0.056 RESID 440 (N): CB 39.446 39.446 38.361 1.085 RESID 440 (N): H 8.066 8.066 8.216 -0.150 RESID 441 (Y): N 129.758 129.758 126.656 3.102 RESID 441 (Y): HA 4.944 4.944 4.474 0.470 RESID 441 (Y): CA 55.910 55.910 56.552 -0.642 RESID 441 (Y): CB 41.290 41.290 40.362 0.928 RESID 441 (Y): H 9.249 9.249 8.542 0.707 RESID 442 (G): N 114.955 114.955 117.049 -2.094 RESID 442 (G): CA 46.869 46.869 45.170 1.698 RESID 442 (G): H 8.736 8.736 8.947 -0.211 RESID 443 (G): N 103.860 103.860 106.152 -2.292 RESID 443 (G): CA 45.179 45.179 45.230 -0.051 RESID 443 (G): H 7.790 7.790 8.447 -0.657 RESID 444 (C): N 120.702 120.702 120.419 0.283 RESID 444 (C): HA 4.711 4.711 4.605 0.106 RESID 444 (C): CA 58.227 58.227 58.077 0.150 RESID 444 (C): CB 31.053 31.053 30.597 0.456 RESID 444 (C): H 7.768 7.768 7.635 0.133 RESID 445 (D): N 122.912 122.912 126.611 -3.699 RESID 445 (D): HA 5.079 5.079 4.659 0.420 RESID 445 (D): CA 53.795 53.795 55.219 -1.424 RESID 445 (D): CB 40.366 40.366 40.394 -0.028 RESID 445 (D): H 8.674 8.674 8.733 -0.059 RESID 446 (L): N 127.057 127.057 125.987 1.070 RESID 446 (L): HA 4.580 4.580 4.143 0.437 RESID 446 (L): CA 56.412 56.412 55.770 0.641 RESID 446 (L): CB 42.372 42.372 42.544 -0.172 RESID 446 (L): H 9.273 9.273 7.772 1.501 RESID 447 (D): N 122.705 122.705 123.044 -0.339 RESID 447 (D): HA 5.476 5.476 4.978 0.498 RESID 447 (D): CA 53.132 53.132 53.706 -0.574 RESID 447 (D): CB 42.474 42.474 42.879 -0.405 RESID 447 (D): H 8.425 8.425 8.453 -0.028 RESID 448 (I): N 126.467 126.467 125.386 1.081 RESID 448 (I): HA 5.454 5.454 4.986 0.468 RESID 448 (I): CA 59.710 59.710 59.230 0.480 RESID 448 (I): CB 41.026 41.026 40.449 0.577 RESID 448 (I): H 8.872 8.872 9.125 -0.253 RESID 449 (S): N 120.237 120.237 119.820 0.417 RESID 449 (S): HA 4.684 4.684 4.661 0.023 RESID 449 (S): CA 57.284 57.284 56.057 1.227 RESID 449 (S): CB 65.778 65.778 65.681 0.097 RESID 449 (S): H 9.180 9.180 8.967 0.213 RESID 450 (Y): N 117.928 117.928 121.303 -3.375 RESID 450 (Y): HA 5.060 5.060 4.697 0.363 RESID 450 (Y): CA 59.237 59.237 60.090 -0.853 RESID 450 (Y): CB 38.449 38.449 38.441 0.007 RESID 450 (Y): H 8.369 8.369 8.799 -0.430 RESID 451 (A): N 123.741 123.741 127.954 -4.213 RESID 451 (A): HA 4.974 4.974 4.390 0.584 RESID 451 (A): CA 51.045 51.045 51.668 -0.623 RESID 451 (A): CB 20.806 20.806 19.537 1.269 RESID 451 (A): H 9.552 9.552 8.711 0.841 RESID 452 (K): N 121.891 121.891 125.525 -3.634 RESID 452 (K): HA 4.679 4.679 4.451 0.228 RESID 452 (K): CA 55.081 55.081 54.925 0.156 RESID 452 (K): CB 35.660 35.660 33.316 2.344 RESID 452 (K): H 9.301 9.301 8.656 0.645 RESID 453 (R): N 125.493 125.493 128.479 -2.986 RESID 453 (R): HA 4.841 4.841 4.533 0.308 RESID 453 (R): CA 56.649 56.649 55.486 1.163 RESID 453 (R): CB 30.144 30.144 30.357 -0.213 RESID 453 (R): H 8.783 8.783 8.797 -0.014 N HA C CA CB H RESID 357 (V): 0.394 0.144 ----- 0.666 -0.015 0.290 RESID 358 (N): -2.949 -0.043 ----- 1.303 -2.186 0.490 RESID 359 (E): 0.907 0.295 ----- -0.269 0.383 -0.096 RESID 360 (E): -0.867 0.247 ----- -0.457 0.250 0.017 RESID 361 (A): 3.081 0.297 ----- 0.490 0.465 -0.077 RESID 362 (R): 1.370 0.258 ----- -0.087 -0.072 0.799 RESID 363 (K): -0.823 0.322 ----- -0.643 0.324 0.231 RESID 364 (F): 2.192 0.250 ----- 2.057 0.725 0.239 RESID 365 (T): -7.078 0.041 ----- 0.289 0.178 -0.258 RESID 366 (E): 2.078 0.013 ----- 1.053 -0.222 0.311 RESID 367 (N): -1.151 0.250 ----- -0.328 -1.282 0.463 RESID 368 (V): -1.984 0.920 ----- -1.721 1.560 -0.223 RESID 369 (V): -0.663 0.449 ----- -0.164 0.516 0.389 RESID 370 (G): -5.084 ----- ----- -0.763 ----- -0.379 RESID 371 (G): -5.695 ----- ----- 2.168 ----- 0.620 RESID 372 (G): -1.644 ----- ----- 0.660 ----- 1.162 RESID 373 (E): -0.892 0.396 ----- -0.986 0.432 -0.121 RESID 374 (R): -0.179 -1.543 ----- 1.034 0.742 -0.132 RESID 375 (N): 0.627 -0.203 ----- 1.385 -2.088 -0.632 RESID 376 (R): -1.521 0.261 ----- 0.405 -0.179 -0.291 RESID 377 (L): 0.435 0.752 ----- -0.255 2.594 0.340 RESID 378 (I): -2.068 0.283 ----- -1.680 0.242 0.765 RESID 379 (Y): -2.310 0.231 ----- -0.239 2.023 0.585 RESID 380 (C): -0.895 0.160 ----- -0.036 -1.117 -0.132 RESID 381 (S): 0.613 0.361 ----- -0.176 0.003 0.467 RESID 382 (N): -1.554 0.199 ----- -0.201 0.714 -0.343 RESID 383 (L): -4.049 -0.040 ----- -0.253 -0.219 1.315 RESID 384 (P): ----- 0.183 ----- 0.663 -0.652 ----- RESID 385 (F): 2.590 0.406 ----- -0.736 -1.728 0.659 RESID 386 (S): -1.425 0.099 ----- -0.066 0.234 0.281 RESID 387 (T): 1.590 0.013 ----- 1.339 -0.118 0.320 RESID 388 (A): 5.853 0.367 ----- -0.555 0.120 1.332 RESID 389 (K): 0.846 0.030 ----- 1.579 0.030 0.245 RESID 390 (S): -1.128 0.153 ----- 0.879 -1.027 0.334 RESID 391 (D): -2.941 0.108 ----- 0.344 0.268 -0.413 RESID 392 (L): -3.970 0.095 ----- -0.674 0.101 -0.238 RESID 393 (Y): -0.574 -0.017 ----- 1.216 -0.250 -0.670 RESID 394 (D): -1.833 0.181 ----- 0.516 -0.318 0.369 RESID 395 (L): -2.885 0.487 ----- -0.472 0.786 -0.067 RESID 396 (F): -0.061 -0.324 ----- 3.089 -1.239 0.702 RESID 397 (E): 1.027 1.316 ----- -0.705 0.060 0.995 RESID 398 (T): -2.820 0.239 ----- 0.214 1.026 -0.036 RESID 399 (I): -0.415 0.313 ----- -1.919 -0.699 -0.386 RESID 400 (G): -1.072 ----- ----- -0.239 ----- -0.284 RESID 401 (K): -4.401 -0.172 ----- 1.180 -1.406 0.206 RESID 402 (V): 3.545 -0.246 ----- 1.303 0.665 -0.043 RESID 403 (N): 1.575 0.061 ----- 0.976 -0.803 0.468 RESID 404 (N): -3.523 0.225 ----- -0.651 2.295 0.117 RESID 405 (A): 0.042 -0.112 ----- 1.700 -0.783 0.719 RESID 406 (E): -3.866 0.320 ----- -2.289 1.942 -0.502 RESID 407 (L): -2.973 0.130 ----- 0.781 -0.407 0.550 RESID 408 (R): -4.031 0.628 ----- -0.160 0.635 0.232 RESID 409 (Y): 5.445 0.019 ----- 1.687 -0.050 0.963 RESID 410 (D): -2.522 0.123 ----- -2.549 -0.383 1.185 RESID 411 (S): -3.874 0.084 ----- 0.663 -0.461 -0.119 RESID 412 (K): 3.607 0.313 ----- -1.123 -1.748 0.376 RESID 413 (G): 1.921 ----- ----- 0.360 ----- 0.311 RESID 414 (A): 2.040 0.506 ----- 0.179 -1.151 1.022 RESID 415 (P): ----- -0.535 ----- 0.472 0.933 ----- RESID 416 (T): -5.172 -0.045 ----- 0.535 1.608 -0.143 RESID 417 (G): 3.026 ----- ----- 1.303 ----- 0.045 RESID 418 (I): -1.200 0.478 ----- -0.623 -0.711 -0.034 RESID 419 (A): -1.196 -0.054 ----- -0.018 2.660 0.466 RESID 420 (V): -1.441 0.151 ----- -0.362 -1.644 -0.645 RESID 421 (V): 0.713 0.155 ----- 0.223 0.600 -0.127 RESID 422 (E): -0.121 0.182 ----- 0.438 1.849 0.599 RESID 423 (Y): 1.309 0.083 ----- 2.006 -0.019 0.467 RESID 424 (D): 0.212 0.272 ----- 1.317 1.100 -0.474 RESID 425 (N): 1.214 0.529 ----- -1.353 1.207 1.825 RESID 426 (V): 1.117 0.038 ----- 0.086 -0.398 0.464 RESID 427 (D): 3.208 0.158 ----- 0.287 -0.676 -0.400 RESID 428 (D): -2.427 0.219 ----- -0.295 -0.541 -0.285 RESID 429 (A): 1.049 0.163 ----- 0.735 0.086 -0.342 RESID 430 (D): -1.212 0.020 ----- 0.764 -0.722 0.174 RESID 431 (V): 1.489 0.095 ----- -0.041 -0.599 0.174 RESID 432 (C): 1.156 -0.014 ----- -0.357 -1.200 0.525 RESID 433 (I): 1.877 -0.252 ----- 2.038 0.726 -0.172 RESID 434 (E): 1.493 -0.222 ----- 3.096 -0.548 -0.029 RESID 435 (R): -4.106 0.053 ----- 0.694 -0.144 1.107 RESID 436 (L): -3.606 0.568 ----- -1.051 0.934 0.940 RESID 437 (N): 0.176 0.143 ----- 1.938 1.042 -0.040 RESID 438 (N): 7.295 -0.029 ----- 1.986 -0.961 1.184 RESID 439 (Y): -2.203 0.341 ----- -1.053 1.971 0.450 RESID 440 (N): -0.050 0.388 ----- 0.056 1.085 -0.150 RESID 441 (Y): 3.102 0.470 ----- -0.642 0.928 0.707 RESID 442 (G): -2.094 ----- ----- 1.698 ----- -0.211 RESID 443 (G): -2.292 ----- ----- -0.051 ----- -0.657 RESID 444 (C): 0.283 0.106 ----- 0.150 0.456 0.133 RESID 445 (D): -3.699 0.420 ----- -1.424 -0.028 -0.059 RESID 446 (L): 1.070 0.437 ----- 0.641 -0.172 1.501 RESID 447 (D): -0.339 0.498 ----- -0.574 -0.405 -0.028 RESID 448 (I): 1.081 0.468 ----- 0.480 0.577 -0.253 RESID 449 (S): 0.417 0.023 ----- 1.227 0.097 0.213 RESID 450 (Y): -3.375 0.363 ----- -0.853 0.007 -0.430 RESID 451 (A): -4.213 0.584 ----- -0.623 1.269 0.841 RESID 452 (K): -3.634 0.228 ----- 0.156 2.344 0.645 RESID 453 (R): -2.986 0.308 ----- 1.163 -0.213 -0.014 DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 95 Average Difference: 0.611 +/- 2.626 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 106 Average Difference: -0.200 +/- 0.333 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: 1.099 ppm Count: 98 Average Difference: -0.249 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 90 Average Difference: -0.123 +/- 1.029 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 95 Average Difference: -0.236 +/- 0.528 ppm