For BMRB entry 19319: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 418 (L): N 123.052 123.052 123.590 -0.538 RESID 418 (L): HA 4.333 4.333 4.525 -0.192 RESID 418 (L): C 176.986 176.986 176.964 0.022 RESID 418 (L): CA 55.626 55.626 54.594 1.032 RESID 418 (L): CB 42.555 42.555 43.034 -0.479 RESID 418 (L): H 8.269 8.269 8.440 -0.171 RESID 419 (D): N 121.376 121.376 122.804 -1.428 RESID 419 (D): HA 4.548 4.548 4.709 -0.161 RESID 419 (D): C 176.934 176.934 176.927 0.007 RESID 419 (D): CA 54.872 54.872 54.795 0.077 RESID 419 (D): CB 41.483 41.483 41.621 -0.138 RESID 419 (D): H 8.158 8.158 8.710 -0.552 RESID 420 (Q): N 121.820 121.820 120.121 1.699 RESID 420 (Q): HA 4.176 4.176 3.959 0.217 RESID 420 (Q): C 176.695 176.695 177.768 -1.073 RESID 420 (Q): CA 57.549 57.549 59.361 -1.812 RESID 420 (Q): CB 29.019 29.019 28.434 0.585 RESID 420 (Q): H 8.341 8.341 8.449 -0.108 RESID 421 (A): N 122.263 122.263 120.593 1.670 RESID 421 (A): HA 4.196 4.196 4.025 0.171 RESID 421 (A): C 179.531 179.531 179.246 0.285 RESID 421 (A): CA 54.440 54.440 54.903 -0.463 RESID 421 (A): CB 18.732 18.732 18.239 0.493 RESID 421 (A): H 8.261 8.261 8.454 -0.193 RESID 422 (L): N 119.093 119.093 119.406 -0.313 RESID 422 (L): HA 4.256 4.256 4.037 0.219 RESID 422 (L): C 178.676 178.676 178.885 -0.209 RESID 422 (L): CA 56.796 56.796 57.754 -0.958 RESID 422 (L): CB 42.181 42.181 42.297 -0.116 RESID 422 (L): H 7.864 7.864 7.805 0.059 RESID 423 (V): N 120.494 120.494 117.102 3.392 RESID 423 (V): HA 3.833 3.833 3.903 -0.070 RESID 423 (V): C 177.630 177.630 178.507 -0.877 RESID 423 (V): CA 65.389 65.389 63.880 1.509 RESID 423 (V): CB 32.144 32.144 30.573 1.571 RESID 423 (V): H 7.737 7.737 8.591 -0.855 RESID 424 (V): N 120.316 120.316 122.276 -1.960 RESID 424 (V): HA 3.608 3.608 3.502 0.106 RESID 424 (V): C 177.370 177.370 177.641 -0.271 RESID 424 (V): CA 66.814 66.814 67.750 -0.936 RESID 424 (V): CB 31.918 31.918 31.451 0.467 RESID 424 (V): H 8.046 8.046 8.004 0.042 RESID 425 (E): N 119.932 119.932 119.005 0.927 RESID 425 (E): HA 4.132 4.132 3.985 0.147 RESID 425 (E): C 178.750 178.750 178.773 -0.023 RESID 425 (E): CA 59.845 59.845 59.112 0.733 RESID 425 (E): CB 29.765 29.765 29.657 0.108 RESID 425 (E): H 8.067 8.067 7.890 0.177 RESID 426 (H): N 118.098 118.098 118.531 -0.433 RESID 426 (H): HA 4.399 4.399 4.353 0.046 RESID 426 (H): C 178.250 178.250 177.539 0.711 RESID 426 (H): CA 59.312 59.312 59.807 -0.495 RESID 426 (H): CB 30.588 30.588 30.369 0.219 RESID 426 (H): H 8.001 8.001 7.769 0.232 RESID 427 (I): N 121.021 121.021 120.358 0.663 RESID 427 (I): HA 3.598 3.598 3.445 0.153 RESID 427 (I): C 177.783 177.783 177.426 0.357 RESID 427 (I): CA 65.077 65.077 65.669 -0.592 RESID 427 (I): CB 37.551 37.551 37.910 -0.360 RESID 427 (I): H 8.253 8.253 8.738 -0.485 RESID 428 (E): N 120.313 120.313 119.444 0.869 RESID 428 (E): HA 3.825 3.825 3.823 0.002 RESID 428 (E): C 179.643 179.643 179.229 0.414 RESID 428 (E): CA 60.849 60.849 59.861 0.988 RESID 428 (E): CB 29.625 29.625 29.243 0.382 RESID 428 (E): H 8.875 8.875 7.939 0.936 RESID 429 (K): N 118.914 118.914 118.189 0.725 RESID 429 (K): HA 4.106 4.106 4.092 0.014 RESID 429 (K): C 179.481 179.481 178.961 0.520 RESID 429 (K): CA 59.398 59.398 58.709 0.688 RESID 429 (K): CB 32.418 32.418 32.318 0.100 RESID 429 (K): H 7.935 7.935 7.811 0.124 RESID 430 (M): N 122.087 122.087 120.460 1.627 RESID 430 (M): HA 4.169 4.169 4.143 0.026 RESID 430 (M): C 178.777 178.777 178.045 0.732 RESID 430 (M): CA 58.973 58.973 59.312 -0.339 RESID 430 (M): CB 32.650 32.650 32.733 -0.083 RESID 430 (M): H 8.064 8.064 7.669 0.395 RESID 431 (V): N 120.613 120.613 117.996 2.617 RESID 431 (V): HA 3.627 3.627 3.964 -0.337 RESID 431 (V): C 177.704 177.704 178.582 -0.878 RESID 431 (V): CA 67.710 67.710 66.635 1.075 RESID 431 (V): CB 31.377 31.377 30.436 0.941 RESID 431 (V): H 8.811 8.811 8.254 0.557 RESID 432 (E): N 120.627 120.627 119.982 0.645 RESID 432 (E): HA 4.101 4.101 4.149 -0.048 RESID 432 (E): C 179.062 179.062 179.547 -0.485 RESID 432 (E): CA 59.981 59.981 59.507 0.474 RESID 432 (E): CB 29.408 29.408 29.247 0.161 RESID 432 (E): H 8.360 8.360 8.084 0.276 RESID 433 (S): N 114.525 114.525 116.067 -1.542 RESID 433 (S): HA 4.273 4.273 4.297 -0.024 RESID 433 (S): C 176.749 176.749 176.903 -0.154 RESID 433 (S): CA 61.815 61.815 62.095 -0.280 RESID 433 (S): CB 63.063 63.063 63.202 -0.139 RESID 433 (S): H 7.844 7.844 8.068 -0.224 RESID 434 (V): N 123.281 123.281 121.419 1.862 RESID 434 (V): HA 4.004 4.004 4.014 -0.010 RESID 434 (V): C 178.399 178.399 177.880 0.519 RESID 434 (V): CA 66.853 66.853 65.366 1.487 RESID 434 (V): CB 31.652 31.652 31.115 0.537 RESID 434 (V): H 8.386 8.386 8.303 0.083 RESID 435 (F): N 120.256 120.256 119.950 0.306 RESID 435 (F): HA 3.906 3.906 4.282 -0.376 RESID 435 (F): C 178.180 178.180 176.391 1.789 RESID 435 (F): CA 63.014 63.014 61.475 1.538 RESID 435 (F): CB 38.578 38.578 39.521 -0.943 RESID 435 (F): H 8.798 8.798 8.359 0.439 RESID 436 (R): N 118.644 118.644 116.047 2.597 RESID 436 (R): HA 4.130 4.130 4.160 -0.030 RESID 436 (R): C 178.226 178.226 177.200 1.026 RESID 436 (R): CA 59.390 59.390 57.499 1.891 RESID 436 (R): CB 30.363 30.363 30.455 -0.092 RESID 436 (R): H 8.594 8.594 7.978 0.616 RESID 437 (N): N 112.869 112.869 117.802 -4.933 RESID 437 (N): HA 4.446 4.446 4.414 0.032 RESID 437 (N): C 176.548 176.548 177.055 -0.507 RESID 437 (N): CA 55.250 55.250 56.147 -0.897 RESID 437 (N): CB 40.323 40.323 38.755 1.568 RESID 437 (N): H 7.674 7.674 7.995 -0.321 RESID 438 (F): N 113.891 113.891 115.504 -1.613 RESID 438 (F): HA 4.830 4.830 4.468 0.362 RESID 438 (F): C 175.581 175.581 175.060 0.521 RESID 438 (F): CA 58.737 58.737 59.080 -0.342 RESID 438 (F): CB 40.337 40.337 39.596 0.741 RESID 438 (F): H 8.279 8.279 8.032 0.247 RESID 439 (D): N 119.572 119.572 120.361 -0.789 RESID 439 (D): HA 4.943 4.943 4.783 0.160 RESID 439 (D): C 178.012 178.012 176.992 1.020 RESID 439 (D): CA 52.995 52.995 53.080 -0.085 RESID 439 (D): CB 39.095 39.095 39.650 -0.555 RESID 439 (D): H 7.927 7.927 7.650 0.277 RESID 440 (V): N 123.541 123.541 120.766 2.775 RESID 440 (V): HA 3.764 3.764 3.921 -0.157 RESID 440 (V): C 177.624 177.624 176.950 0.674 RESID 440 (V): CA 65.458 65.458 64.488 0.970 RESID 440 (V): CB 32.290 32.290 31.663 0.627 RESID 440 (V): H 7.760 7.760 7.848 -0.088 RESID 441 (D): N 116.029 116.029 118.549 -2.520 RESID 441 (D): HA 4.650 4.650 4.685 -0.035 RESID 441 (D): C 177.949 177.949 176.809 1.140 RESID 441 (D): CA 53.166 53.166 54.666 -1.500 RESID 441 (D): CB 39.954 39.954 41.015 -1.061 RESID 441 (D): H 8.119 8.119 8.041 0.078 RESID 442 (G): N 108.461 108.461 108.703 -0.242 RESID 442 (G): C 175.001 175.001 174.854 0.147 RESID 442 (G): CA 47.435 47.435 46.017 1.418 RESID 442 (G): H 7.617 7.617 7.430 0.187 RESID 443 (D): N 119.849 119.849 119.343 0.506 RESID 443 (D): HA 4.552 4.552 4.573 -0.021 RESID 443 (D): C 178.123 178.123 176.448 1.675 RESID 443 (D): CA 53.957 53.957 54.349 -0.392 RESID 443 (D): CB 40.451 40.451 41.749 -1.298 RESID 443 (D): H 8.314 8.314 8.847 -0.533 RESID 444 (G): N 113.680 113.680 107.154 6.526 RESID 444 (G): C 172.960 172.960 172.856 0.104 RESID 444 (G): CA 46.102 46.102 45.705 0.397 RESID 444 (G): H 10.451 10.451 8.202 2.249 RESID 445 (H): N 116.367 116.367 115.355 1.012 RESID 445 (H): HA 5.338 5.338 5.103 0.235 RESID 445 (H): C 173.475 173.475 174.019 -0.544 RESID 445 (H): CA 54.563 54.563 52.703 1.860 RESID 445 (H): CB 33.661 33.661 31.931 1.730 RESID 445 (H): H 8.293 8.293 6.795 1.498 RESID 446 (I): N 125.452 125.452 123.171 2.281 RESID 446 (I): HA 5.311 5.311 4.237 1.074 RESID 446 (I): C 176.057 176.057 176.216 -0.159 RESID 446 (I): CA 57.605 57.605 60.511 -2.906 RESID 446 (I): CB 37.170 37.170 36.685 0.485 RESID 446 (I): H 9.567 9.567 8.131 1.436 RESID 447 (S): N 126.253 126.253 122.606 3.647 RESID 447 (S): HA 4.968 4.968 4.648 0.320 RESID 447 (S): C 175.548 175.548 175.930 -0.382 RESID 447 (S): CA 57.003 57.003 58.982 -1.979 RESID 447 (S): CB 66.155 66.155 64.266 1.889 RESID 447 (S): H 9.701 9.701 8.102 1.599 RESID 448 (Q): N 120.740 120.740 123.845 -3.105 RESID 448 (Q): HA 3.493 3.493 4.081 -0.588 RESID 448 (Q): C 178.768 178.768 177.838 0.930 RESID 448 (Q): CA 60.576 60.576 59.412 1.164 RESID 448 (Q): CB 27.836 27.836 28.409 -0.573 RESID 448 (Q): H 9.091 9.091 9.036 0.055 RESID 449 (E): N 119.449 119.449 120.499 -1.050 RESID 449 (E): HA 4.066 4.066 4.079 -0.013 RESID 449 (E): C 179.987 179.987 178.738 1.249 RESID 449 (E): CA 60.213 60.213 59.562 0.651 RESID 449 (E): CB 29.779 29.779 28.765 1.014 RESID 449 (E): H 8.628 8.628 8.453 0.175 RESID 450 (E): N 120.215 120.215 120.174 0.041 RESID 450 (E): HA 4.216 4.216 4.117 0.099 RESID 450 (E): C 179.625 179.625 178.843 0.782 RESID 450 (E): CA 58.694 58.694 59.546 -0.852 RESID 450 (E): CB 30.049 30.049 29.574 0.475 RESID 450 (E): H 7.858 7.858 7.612 0.246 RESID 451 (F): N 119.867 119.867 119.925 -0.058 RESID 451 (F): HA 4.012 4.012 4.447 -0.435 RESID 451 (F): C 176.215 176.215 178.411 -2.196 RESID 451 (F): CA 61.206 61.206 61.330 -0.124 RESID 451 (F): CB 39.671 39.671 39.255 0.416 RESID 451 (F): H 9.079 9.079 8.027 1.052 RESID 452 (Q): N 116.266 116.266 119.716 -3.450 RESID 452 (Q): HA 3.902 3.902 4.261 -0.359 RESID 452 (Q): C 178.542 178.542 178.407 0.135 RESID 452 (Q): CA 58.690 58.690 59.383 -0.694 RESID 452 (Q): CB 28.413 28.413 28.634 -0.221 RESID 452 (Q): H 7.774 7.774 8.263 -0.489 RESID 453 (I): N 117.601 117.601 117.909 -0.308 RESID 453 (I): HA 3.851 3.851 3.971 -0.120 RESID 453 (I): C 178.934 178.934 178.835 0.099 RESID 453 (I): CA 63.157 63.157 64.209 -1.052 RESID 453 (I): CB 37.520 37.520 38.398 -0.878 RESID 453 (I): H 7.149 7.149 7.803 -0.654 RESID 454 (I): N 121.456 121.456 121.272 0.184 RESID 454 (I): HA 2.730 2.730 3.712 -0.982 RESID 454 (I): C 177.854 177.854 178.142 -0.288 RESID 454 (I): CA 65.428 65.428 65.243 0.185 RESID 454 (I): CB 37.377 37.377 37.396 -0.019 RESID 454 (I): H 7.249 7.249 8.160 -0.911 RESID 455 (R): N 119.085 119.085 118.927 0.158 RESID 455 (R): HA 3.704 3.704 4.224 -0.520 RESID 455 (R): C 177.365 177.365 177.962 -0.597 RESID 455 (R): CA 58.679 58.679 58.346 0.333 RESID 455 (R): CB 29.675 29.675 29.721 -0.046 RESID 455 (R): H 8.040 8.040 7.929 0.111 RESID 456 (G): N 104.656 104.656 105.695 -1.039 RESID 456 (G): CA 46.368 46.368 46.136 0.232 RESID 456 (G): H 7.478 7.478 7.760 -0.282 RESID 457 (N): N 117.474 117.474 117.277 0.197 RESID 457 (N): HA 4.470 4.470 4.738 -0.268 RESID 457 (N): C 174.085 174.085 174.271 -0.186 RESID 457 (N): CA 54.623 54.623 53.279 1.344 RESID 457 (N): CB 40.800 40.800 40.828 -0.028 RESID 457 (N): H 7.397 7.397 7.781 -0.384 RESID 458 (F): N 118.615 118.615 119.681 -1.066 RESID 458 (F): HA 4.809 4.809 5.107 -0.298 RESID 458 (F): CA 54.556 54.556 54.901 -0.346 RESID 458 (F): CB 39.483 39.483 39.632 -0.149 RESID 458 (F): H 7.810 7.810 7.813 -0.003 RESID 459 (P): HA 4.551 4.551 4.428 0.123 RESID 459 (P): C 176.134 176.134 176.450 -0.316 RESID 459 (P): CA 64.625 64.625 63.512 1.113 RESID 459 (P): CB 31.824 31.824 31.701 0.123 RESID 460 (Y): N 113.525 113.525 117.604 -4.079 RESID 460 (Y): HA 4.617 4.617 4.519 0.098 RESID 460 (Y): C 176.048 176.048 175.746 0.302 RESID 460 (Y): CA 56.262 56.262 58.194 -1.933 RESID 460 (Y): CB 37.382 37.382 38.048 -0.666 RESID 460 (Y): H 6.927 6.927 8.178 -1.251 RESID 461 (L): N 122.870 122.870 119.156 3.714 RESID 461 (L): HA 4.396 4.396 4.479 -0.083 RESID 461 (L): C 176.439 176.439 176.791 -0.352 RESID 461 (L): CA 55.408 55.408 54.290 1.118 RESID 461 (L): CB 42.761 42.761 43.485 -0.724 RESID 461 (L): H 7.498 7.498 7.318 0.180 RESID 462 (S): N 115.461 115.461 116.795 -1.334 RESID 462 (S): HA 4.450 4.450 4.462 -0.012 RESID 462 (S): C 171.432 171.432 174.012 -2.580 RESID 462 (S): CA 58.636 58.636 58.512 0.124 RESID 462 (S): CB 63.835 63.835 64.075 -0.240 RESID 462 (S): H 7.243 7.243 8.358 -1.115 RESID 463 (A): N 119.647 119.647 122.149 -2.502 RESID 463 (A): HA 4.394 4.394 4.522 -0.128 RESID 463 (A): C 177.154 177.154 178.250 -1.096 RESID 463 (A): CA 51.871 51.871 51.442 0.429 RESID 463 (A): CB 20.194 20.194 20.680 -0.486 RESID 463 (A): H 7.754 7.754 8.459 -0.705 RESID 464 (F): N 122.886 122.886 120.707 2.179 RESID 464 (F): HA 2.783 2.783 3.850 -1.067 RESID 464 (F): C 177.569 177.569 177.571 -0.002 RESID 464 (F): CA 62.131 62.131 62.038 0.093 RESID 464 (F): CB 40.165 40.165 38.200 1.965 RESID 464 (F): H 8.705 8.705 8.943 -0.238 RESID 465 (G): N 102.737 102.737 105.258 -2.521 RESID 465 (G): C 174.682 174.682 175.474 -0.792 RESID 465 (G): CA 46.454 46.454 47.071 -0.617 RESID 465 (G): H 8.819 8.819 8.647 0.172 RESID 466 (D): N 118.017 118.017 121.514 -3.497 RESID 466 (D): HA 4.396 4.396 4.684 -0.288 RESID 466 (D): C 176.851 176.851 177.652 -0.801 RESID 466 (D): CA 55.876 55.876 57.093 -1.217 RESID 466 (D): CB 40.479 40.479 41.282 -0.803 RESID 466 (D): H 7.380 7.380 7.845 -0.465 RESID 467 (L): N 118.358 118.358 116.084 2.274 RESID 467 (L): HA 4.061 4.061 4.143 -0.082 RESID 467 (L): C 177.993 177.993 176.791 1.202 RESID 467 (L): CA 58.324 58.324 56.319 2.006 RESID 467 (L): CB 43.102 43.102 42.056 1.046 RESID 467 (L): H 6.875 6.875 7.494 -0.619 RESID 468 (D): N 117.722 117.722 118.084 -0.362 RESID 468 (D): HA 4.396 4.396 5.159 -0.763 RESID 468 (D): C 176.521 176.521 176.595 -0.074 RESID 468 (D): CA 52.775 52.775 52.889 -0.114 RESID 468 (D): CB 39.227 39.227 42.827 -3.600 RESID 468 (D): H 7.249 7.249 7.998 -0.749 RESID 469 (Q): N 126.239 126.239 126.031 0.208 RESID 469 (Q): HA 3.982 3.982 4.141 -0.159 RESID 469 (Q): C 177.062 177.062 177.121 -0.059 RESID 469 (Q): CA 58.840 58.840 58.446 0.394 RESID 469 (Q): CB 29.979 29.979 29.095 0.884 RESID 469 (Q): H 7.583 7.583 8.611 -1.028 RESID 470 (N): N 113.087 113.087 115.188 -2.101 RESID 470 (N): HA 4.755 4.755 4.725 0.030 RESID 470 (N): C 174.624 174.624 173.986 0.638 RESID 470 (N): CA 51.775 51.775 53.930 -2.155 RESID 470 (N): CB 36.942 36.942 38.733 -1.791 RESID 470 (N): H 8.004 8.004 8.407 -0.403 RESID 471 (Q): N 114.386 114.386 115.249 -0.863 RESID 471 (Q): HA 3.896 3.896 4.021 -0.125 RESID 471 (Q): C 175.183 175.183 175.139 0.044 RESID 471 (Q): CA 57.343 57.343 56.824 0.519 RESID 471 (Q): CB 26.442 26.442 26.171 0.271 RESID 471 (Q): H 7.717 7.717 7.672 0.045 RESID 472 (D): N 117.891 117.891 118.906 -1.015 RESID 472 (D): HA 4.707 4.707 4.574 0.133 RESID 472 (D): C 178.119 178.119 176.850 1.269 RESID 472 (D): CA 53.076 53.076 54.630 -1.554 RESID 472 (D): CB 40.766 40.766 40.785 -0.019 RESID 472 (D): H 8.307 8.307 8.336 -0.029 RESID 473 (G): N 111.934 111.934 106.477 5.457 RESID 473 (G): C 173.396 173.396 173.689 -0.293 RESID 473 (G): CA 45.965 45.965 45.641 0.324 RESID 473 (G): H 10.246 10.246 8.385 1.861 RESID 474 (C): N 115.791 115.791 117.982 -2.191 RESID 474 (C): HA 5.217 5.217 5.103 0.114 RESID 474 (C): C 173.223 173.223 173.732 -0.509 RESID 474 (C): CA 56.418 56.418 57.439 -1.021 RESID 474 (C): CB 32.139 32.139 30.221 1.918 RESID 474 (C): H 8.053 8.053 7.730 0.323 RESID 475 (I): N 126.777 126.777 125.867 0.910 RESID 475 (I): HA 4.920 4.920 4.250 0.670 RESID 475 (I): C 175.966 175.966 175.361 0.605 RESID 475 (I): CA 60.210 60.210 59.135 1.075 RESID 475 (I): CB 39.402 39.402 38.413 0.989 RESID 475 (I): H 9.786 9.786 8.437 1.349 RESID 476 (S): N 124.637 124.637 120.416 4.221 RESID 476 (S): HA 5.031 5.031 5.064 -0.033 RESID 476 (S): C 175.478 175.478 175.896 -0.418 RESID 476 (S): CA 56.304 56.304 55.742 0.562 RESID 476 (S): CB 66.365 66.365 65.481 0.884 RESID 476 (S): H 9.311 9.311 8.647 0.664 RESID 477 (R): N 122.760 122.760 122.540 0.220 RESID 477 (R): HA 3.571 3.571 3.991 -0.420 RESID 477 (R): C 178.251 178.251 177.973 0.278 RESID 477 (R): CA 60.543 60.543 59.913 0.630 RESID 477 (R): CB 29.754 29.754 29.579 0.175 RESID 477 (R): H 9.160 9.160 9.229 -0.069 RESID 478 (E): N 117.298 117.298 118.893 -1.595 RESID 478 (E): HA 3.956 3.956 4.067 -0.111 RESID 478 (E): C 180.022 180.022 178.990 1.032 RESID 478 (E): CA 60.330 60.330 59.290 1.040 RESID 478 (E): CB 29.259 29.259 29.069 0.190 RESID 478 (E): H 8.814 8.814 8.549 0.265 RESID 479 (E): N 120.294 120.294 119.225 1.069 RESID 479 (E): HA 4.096 4.096 4.140 -0.044 RESID 479 (E): C 179.973 179.973 178.945 1.028 RESID 479 (E): CA 58.931 58.931 59.091 -0.160 RESID 479 (E): CB 29.504 29.504 29.324 0.180 RESID 479 (E): H 7.914 7.914 7.479 0.435 RESID 480 (M): N 121.696 121.696 119.204 2.492 RESID 480 (M): HA 4.059 4.059 4.112 -0.053 RESID 480 (M): C 177.383 177.383 178.914 -1.531 RESID 480 (M): CA 59.972 59.972 59.350 0.622 RESID 480 (M): CB 32.724 32.724 33.053 -0.329 RESID 480 (M): H 8.380 8.380 7.969 0.411 RESID 481 (V): N 119.893 119.893 120.219 -0.326 RESID 481 (V): HA 3.601 3.601 3.760 -0.159 RESID 481 (V): C 177.582 177.582 178.140 -0.558 RESID 481 (V): CA 67.684 67.684 67.860 -0.176 RESID 481 (V): CB 32.296 32.296 31.498 0.798 RESID 481 (V): H 8.826 8.826 8.868 -0.042 RESID 482 (S): N 112.628 112.628 115.582 -2.954 RESID 482 (S): HA 4.155 4.155 4.199 -0.044 RESID 482 (S): C 176.886 176.886 176.868 0.018 RESID 482 (S): CA 61.962 61.962 61.484 0.478 RESID 482 (S): CB 63.190 63.190 62.757 0.433 RESID 482 (S): H 8.199 8.199 7.978 0.221 RESID 483 (Y): N 120.666 120.666 122.382 -1.716 RESID 483 (Y): HA 4.109 4.109 4.172 -0.063 RESID 483 (Y): C 178.024 178.024 177.285 0.739 RESID 483 (Y): CA 61.735 61.735 61.772 -0.037 RESID 483 (Y): CB 38.432 38.432 38.252 0.180 RESID 483 (Y): H 7.967 7.967 8.033 -0.066 RESID 484 (F): N 119.814 119.814 117.590 2.224 RESID 484 (F): HA 4.123 4.123 4.327 -0.204 RESID 484 (F): C 178.276 178.276 176.746 1.530 RESID 484 (F): CA 61.529 61.529 61.658 -0.130 RESID 484 (F): CB 39.357 39.357 39.221 0.135 RESID 484 (F): H 8.286 8.286 7.735 0.551 RESID 485 (L): N 119.328 119.328 117.227 2.101 RESID 485 (L): HA 4.131 4.131 4.279 -0.148 RESID 485 (L): C 179.345 179.345 178.736 0.609 RESID 485 (L): CA 57.992 57.992 56.309 1.683 RESID 485 (L): CB 42.326 42.326 42.367 -0.041 RESID 485 (L): H 8.545 8.545 8.141 0.404 RESID 486 (R): N 117.497 117.497 119.421 -1.924 RESID 486 (R): HA 4.339 4.339 4.142 0.197 RESID 486 (R): C 177.754 177.754 177.266 0.488 RESID 486 (R): CA 57.847 57.847 58.629 -0.782 RESID 486 (R): CB 30.408 30.408 30.791 -0.383 RESID 486 (R): H 7.874 7.874 8.030 -0.156 RESID 487 (S): N 114.803 114.803 113.427 1.376 RESID 487 (S): HA 4.483 4.483 4.486 -0.003 RESID 487 (S): CA 58.424 58.424 58.395 0.028 RESID 487 (S): CB 63.587 63.587 63.236 0.351 RESID 487 (S): H 7.709 7.709 7.716 -0.007 RESID 489 (S): HA 4.403 4.403 4.561 -0.158 RESID 489 (S): C 175.352 175.352 175.732 -0.380 RESID 489 (S): CA 59.994 59.994 57.882 2.112 RESID 489 (S): CB 63.674 63.674 63.827 -0.153 RESID 490 (V): N 119.206 119.206 120.179 -0.973 RESID 490 (V): HA 4.135 4.135 3.913 0.222 RESID 490 (V): C 176.712 176.712 177.067 -0.355 RESID 490 (V): CA 63.171 63.171 64.884 -1.713 RESID 490 (V): CB 32.586 32.586 31.910 0.676 RESID 490 (V): H 7.712 7.712 8.397 -0.685 RESID 491 (L): N 121.134 121.134 116.887 4.247 RESID 491 (L): HA 4.265 4.265 4.509 -0.244 RESID 491 (L): C 177.854 177.854 177.775 0.079 RESID 491 (L): CA 55.741 55.741 55.129 0.612 RESID 491 (L): CB 42.369 42.369 42.302 0.067 RESID 491 (L): H 7.884 7.884 7.692 0.192 RESID 492 (G): N 107.992 107.992 106.282 1.710 RESID 492 (G): C 175.077 175.077 174.193 0.884 RESID 492 (G): CA 46.322 46.322 44.714 1.609 RESID 492 (G): H 8.060 8.060 7.934 0.126 RESID 493 (G): N 108.638 108.638 107.457 1.181 RESID 493 (G): C 174.683 174.683 173.738 0.945 RESID 493 (G): CA 45.897 45.897 44.893 1.004 RESID 493 (G): H 8.232 8.232 8.196 0.036 RESID 494 (R): N 119.640 119.640 121.356 -1.716 RESID 494 (R): HA 4.318 4.318 4.835 -0.517 RESID 494 (R): C 176.335 176.335 175.634 0.701 RESID 494 (R): CA 56.345 56.345 55.389 0.956 RESID 494 (R): CB 30.953 30.953 31.746 -0.793 RESID 494 (R): H 7.967 7.967 8.007 -0.040 RESID 495 (M): N 119.079 119.079 120.316 -1.237 RESID 495 (M): HA 4.392 4.392 4.727 -0.335 RESID 495 (M): C 175.852 175.852 176.362 -0.510 RESID 495 (M): CA 55.884 55.884 55.625 0.259 RESID 495 (M): CB 33.333 33.333 34.543 -1.210 RESID 495 (M): H 8.182 8.182 8.730 -0.548 RESID 496 (G): N 108.581 108.581 108.976 -0.395 RESID 496 (G): C 172.922 172.922 173.017 -0.095 RESID 496 (G): CA 45.613 45.613 44.482 1.131 RESID 496 (G): H 8.036 8.036 8.336 -0.300 N HA C CA CB H RESID 419 (D): -1.428 -0.161 0.007 0.077 -0.138 -0.552 RESID 420 (Q): 1.699 0.217 -1.073 -1.812 0.585 -0.108 RESID 421 (A): 1.670 0.171 0.285 -0.463 0.493 -0.193 RESID 422 (L): -0.313 0.219 -0.209 -0.958 -0.116 0.059 RESID 423 (V): 3.392 -0.070 -0.877 1.509 1.571 -0.855 RESID 424 (V): -1.960 0.106 -0.271 -0.936 0.467 0.042 RESID 425 (E): 0.927 0.147 -0.023 0.733 0.108 0.177 RESID 426 (H): -0.433 0.046 0.711 -0.495 0.219 0.232 RESID 427 (I): 0.663 0.153 0.357 -0.592 -0.360 -0.485 RESID 428 (E): 0.869 0.002 0.414 0.988 0.382 0.936 RESID 429 (K): 0.725 0.014 0.520 0.688 0.100 0.124 RESID 430 (M): 1.627 0.026 0.732 -0.339 -0.083 0.395 RESID 431 (V): 2.617 -0.337 -0.878 1.075 0.941 0.557 RESID 432 (E): 0.645 -0.048 -0.485 0.474 0.161 0.276 RESID 433 (S): -1.542 -0.024 -0.154 -0.280 -0.139 -0.224 RESID 434 (V): 1.862 -0.010 0.519 1.487 0.537 0.083 RESID 435 (F): 0.306 -0.376 1.789 1.538 -0.943 0.439 RESID 436 (R): 2.597 -0.030 1.026 1.891 -0.092 0.616 RESID 437 (N): -4.933 0.032 -0.507 -0.897 1.568 -0.321 RESID 438 (F): -1.613 0.362 0.521 -0.342 0.741 0.247 RESID 439 (D): -0.789 0.160 1.020 -0.085 -0.555 0.277 RESID 440 (V): 2.775 -0.157 0.674 0.970 0.627 -0.088 RESID 441 (D): -2.520 -0.035 1.140 -1.500 -1.061 0.078 RESID 442 (G): -0.242 ----- 0.147 1.418 ----- 0.187 RESID 443 (D): 0.506 -0.021 1.675 -0.392 -1.298 -0.533 RESID 444 (G): 6.526 ----- 0.104 0.397 ----- 2.249 RESID 445 (H): 1.012 0.235 -0.544 1.860 1.730 1.498 RESID 446 (I): 2.281 1.074 -0.159 -2.906 0.485 1.436 RESID 447 (S): 3.647 0.320 -0.382 -1.979 1.889 1.599 RESID 448 (Q): -3.105 -0.588 0.930 1.164 -0.573 0.055 RESID 449 (E): -1.050 -0.013 1.249 0.651 1.014 0.175 RESID 450 (E): 0.041 0.099 0.782 -0.852 0.475 0.246 RESID 451 (F): -0.058 -0.435 -2.196 -0.124 0.416 1.052 RESID 452 (Q): -3.450 -0.359 0.135 -0.694 -0.221 -0.489 RESID 453 (I): -0.308 -0.120 0.099 -1.052 -0.878 -0.654 RESID 454 (I): 0.184 -0.982 -0.288 0.185 -0.019 -0.911 RESID 455 (R): 0.158 -0.520 -0.597 0.333 -0.046 0.111 RESID 456 (G): -1.039 ----- ----- 0.232 ----- -0.282 RESID 457 (N): 0.197 -0.268 -0.186 1.344 -0.028 -0.384 RESID 458 (F): -1.066 -0.298 ----- -0.346 -0.149 -0.003 RESID 459 (P): ----- 0.123 -0.316 1.113 0.123 ----- RESID 460 (Y): -4.079 0.098 0.302 -1.933 -0.666 -1.251 RESID 461 (L): 3.714 -0.083 -0.352 1.118 -0.724 0.180 RESID 462 (S): -1.334 -0.012 -2.580 0.124 -0.240 -1.115 RESID 463 (A): -2.502 -0.128 -1.096 0.429 -0.486 -0.705 RESID 464 (F): 2.179 -1.067 -0.002 0.093 1.965 -0.238 RESID 465 (G): -2.521 ----- -0.792 -0.617 ----- 0.172 RESID 466 (D): -3.497 -0.288 -0.801 -1.217 -0.803 -0.465 RESID 467 (L): 2.274 -0.082 1.202 2.006 1.046 -0.619 RESID 468 (D): -0.362 -0.763 -0.074 -0.114 -3.600 -0.749 RESID 469 (Q): 0.208 -0.159 -0.059 0.394 0.884 -1.028 RESID 470 (N): -2.101 0.030 0.638 -2.155 -1.791 -0.403 RESID 471 (Q): -0.863 -0.125 0.044 0.519 0.271 0.045 RESID 472 (D): -1.015 0.133 1.269 -1.554 -0.019 -0.029 RESID 473 (G): 5.457 ----- -0.293 0.324 ----- 1.861 RESID 474 (C): -2.191 0.114 -0.509 -1.021 1.918 0.323 RESID 475 (I): 0.910 0.670 0.605 1.075 0.989 1.349 RESID 476 (S): 4.221 -0.033 -0.418 0.562 0.884 0.664 RESID 477 (R): 0.220 -0.420 0.278 0.630 0.175 -0.069 RESID 478 (E): -1.595 -0.111 1.032 1.040 0.190 0.265 RESID 479 (E): 1.069 -0.044 1.028 -0.160 0.180 0.435 RESID 480 (M): 2.492 -0.053 -1.531 0.622 -0.329 0.411 RESID 481 (V): -0.326 -0.159 -0.558 -0.176 0.798 -0.042 RESID 482 (S): -2.954 -0.044 0.018 0.478 0.433 0.221 RESID 483 (Y): -1.716 -0.063 0.739 -0.037 0.180 -0.066 RESID 484 (F): 2.224 -0.204 1.530 -0.130 0.135 0.551 RESID 485 (L): 2.101 -0.148 0.609 1.683 -0.041 0.404 RESID 486 (R): -1.924 0.197 0.488 -0.782 -0.383 -0.156 RESID 487 (S): 1.376 -0.003 ----- 0.028 0.351 -0.007 RESID 489 (S): ----- -0.158 -0.380 2.112 -0.153 ----- RESID 490 (V): -0.973 0.222 -0.355 -1.713 0.676 -0.685 RESID 491 (L): 4.247 -0.244 0.079 0.612 0.067 0.192 RESID 492 (G): 1.710 ----- 0.884 1.609 ----- 0.126 RESID 493 (G): 1.181 ----- 0.945 1.004 ----- 0.036 RESID 494 (R): -1.716 -0.517 0.701 0.956 -0.793 -0.040 RESID 495 (M): -1.237 -0.335 -0.510 0.259 -1.210 -0.548 RESID 496 (G): -0.395 ----- -0.095 1.131 ----- -0.300 DATA CS_STAT_INFO N RMS: 2.204 ppm Count: 76 Average Difference: -0.169 +/- 2.212 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 86 Average Difference: 0.048 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.809 ppm Count: 75 Average Difference: -0.103 +/- 0.808 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 78 Average Difference: -0.145 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 0.888 ppm Count: 70 Average Difference: -0.105 +/- 0.888 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 76 Average Difference: -0.074 +/- 0.654 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 418 (L): N 123.052 123.052 123.630 -0.578 RESID 418 (L): HA 4.333 4.333 4.510 -0.177 RESID 418 (L): C 176.986 176.986 174.877 2.109 RESID 418 (L): CA 55.626 55.626 55.233 0.393 RESID 418 (L): CB 42.555 42.555 43.117 -0.562 RESID 418 (L): H 8.269 8.269 7.876 0.393 RESID 419 (D): N 121.376 121.376 122.904 -1.528 RESID 419 (D): HA 4.548 4.548 4.835 -0.287 RESID 419 (D): C 176.934 176.934 175.817 1.117 RESID 419 (D): CA 54.872 54.872 54.147 0.725 RESID 419 (D): CB 41.483 41.483 44.022 -2.539 RESID 419 (D): H 8.158 8.158 8.293 -0.135 RESID 420 (Q): N 121.820 121.820 125.868 -4.048 RESID 420 (Q): HA 4.176 4.176 3.859 0.317 RESID 420 (Q): C 176.695 176.695 176.905 -0.210 RESID 420 (Q): CA 57.549 57.549 59.898 -2.349 RESID 420 (Q): CB 29.019 29.019 28.861 0.158 RESID 420 (Q): H 8.341 8.341 8.904 -0.563 RESID 421 (A): N 122.263 122.263 121.610 0.653 RESID 421 (A): HA 4.196 4.196 4.099 0.097 RESID 421 (A): C 179.531 179.531 179.725 -0.194 RESID 421 (A): CA 54.440 54.440 54.696 -0.256 RESID 421 (A): CB 18.732 18.732 17.852 0.880 RESID 421 (A): H 8.261 8.261 8.322 -0.061 RESID 422 (L): N 119.093 119.093 120.201 -1.108 RESID 422 (L): HA 4.256 4.256 4.041 0.215 RESID 422 (L): C 178.676 178.676 178.845 -0.169 RESID 422 (L): CA 56.796 56.796 57.691 -0.894 RESID 422 (L): CB 42.181 42.181 42.041 0.140 RESID 422 (L): H 7.864 7.864 7.955 -0.091 RESID 423 (V): N 120.494 120.494 117.119 3.375 RESID 423 (V): HA 3.833 3.833 3.840 -0.007 RESID 423 (V): C 177.630 177.630 178.412 -0.782 RESID 423 (V): CA 65.389 65.389 65.576 -0.187 RESID 423 (V): CB 32.144 32.144 31.299 0.845 RESID 423 (V): H 7.737 7.737 8.331 -0.594 RESID 424 (V): N 120.316 120.316 122.401 -2.085 RESID 424 (V): HA 3.608 3.608 3.562 0.046 RESID 424 (V): C 177.370 177.370 177.703 -0.333 RESID 424 (V): CA 66.814 66.814 67.719 -0.905 RESID 424 (V): CB 31.918 31.918 31.458 0.460 RESID 424 (V): H 8.046 8.046 8.189 -0.143 RESID 425 (E): N 119.932 119.932 118.904 1.028 RESID 425 (E): HA 4.132 4.132 3.930 0.202 RESID 425 (E): C 178.750 178.750 178.442 0.308 RESID 425 (E): CA 59.845 59.845 59.281 0.564 RESID 425 (E): CB 29.765 29.765 29.783 -0.018 RESID 425 (E): H 8.067 8.067 7.921 0.146 RESID 426 (H): N 118.098 118.098 118.538 -0.440 RESID 426 (H): HA 4.399 4.399 4.363 0.036 RESID 426 (H): C 178.250 178.250 177.526 0.724 RESID 426 (H): CA 59.312 59.312 59.799 -0.487 RESID 426 (H): CB 30.588 30.588 30.346 0.242 RESID 426 (H): H 8.001 8.001 7.775 0.226 RESID 427 (I): N 121.021 121.021 120.416 0.605 RESID 427 (I): HA 3.598 3.598 3.404 0.194 RESID 427 (I): C 177.783 177.783 177.143 0.640 RESID 427 (I): CA 65.077 65.077 65.430 -0.353 RESID 427 (I): CB 37.551 37.551 37.913 -0.362 RESID 427 (I): H 8.253 8.253 8.667 -0.414 RESID 428 (E): N 120.313 120.313 119.831 0.482 RESID 428 (E): HA 3.825 3.825 3.813 0.012 RESID 428 (E): C 179.643 179.643 179.052 0.591 RESID 428 (E): CA 60.849 60.849 59.906 0.944 RESID 428 (E): CB 29.625 29.625 29.401 0.223 RESID 428 (E): H 8.875 8.875 7.893 0.982 RESID 429 (K): N 118.914 118.914 117.901 1.013 RESID 429 (K): HA 4.106 4.106 4.075 0.031 RESID 429 (K): C 179.481 179.481 179.034 0.447 RESID 429 (K): CA 59.398 59.398 58.744 0.654 RESID 429 (K): CB 32.418 32.418 32.301 0.117 RESID 429 (K): H 7.935 7.935 7.813 0.122 RESID 430 (M): N 122.087 122.087 120.416 1.671 RESID 430 (M): HA 4.169 4.169 4.209 -0.040 RESID 430 (M): C 178.777 178.777 178.180 0.597 RESID 430 (M): CA 58.973 58.973 57.899 1.074 RESID 430 (M): CB 32.650 32.650 32.097 0.553 RESID 430 (M): H 8.064 8.064 7.637 0.427 RESID 431 (V): N 120.613 120.613 118.064 2.549 RESID 431 (V): HA 3.627 3.627 3.858 -0.231 RESID 431 (V): C 177.704 177.704 178.456 -0.752 RESID 431 (V): CA 67.710 67.710 66.766 0.944 RESID 431 (V): CB 31.377 31.377 31.119 0.258 RESID 431 (V): H 8.811 8.811 8.231 0.580 RESID 432 (E): N 120.627 120.627 119.897 0.730 RESID 432 (E): HA 4.101 4.101 4.138 -0.037 RESID 432 (E): C 179.062 179.062 179.298 -0.236 RESID 432 (E): CA 59.981 59.981 59.388 0.593 RESID 432 (E): CB 29.408 29.408 29.201 0.207 RESID 432 (E): H 8.360 8.360 8.130 0.230 RESID 433 (S): N 114.525 114.525 116.567 -2.042 RESID 433 (S): HA 4.273 4.273 4.253 0.020 RESID 433 (S): C 176.749 176.749 176.790 -0.041 RESID 433 (S): CA 61.815 61.815 61.956 -0.141 RESID 433 (S): CB 63.063 63.063 63.228 -0.165 RESID 433 (S): H 7.844 7.844 8.023 -0.179 RESID 434 (V): N 123.281 123.281 121.742 1.539 RESID 434 (V): HA 4.004 4.004 3.879 0.125 RESID 434 (V): C 178.399 178.399 177.318 1.081 RESID 434 (V): CA 66.853 66.853 66.850 0.003 RESID 434 (V): CB 31.652 31.652 31.820 -0.168 RESID 434 (V): H 8.386 8.386 8.084 0.302 RESID 435 (F): N 120.256 120.256 120.902 -0.646 RESID 435 (F): HA 3.906 3.906 4.235 -0.329 RESID 435 (F): C 178.180 178.180 177.845 0.335 RESID 435 (F): CA 63.014 63.014 61.957 1.057 RESID 435 (F): CB 38.578 38.578 39.349 -0.771 RESID 435 (F): H 8.798 8.798 8.263 0.535 RESID 436 (R): N 118.644 118.644 116.636 2.008 RESID 436 (R): HA 4.130 4.130 4.128 0.002 RESID 436 (R): C 178.226 178.226 177.492 0.734 RESID 436 (R): CA 59.390 59.390 58.167 1.223 RESID 436 (R): CB 30.363 30.363 30.394 -0.031 RESID 436 (R): H 8.594 8.594 8.032 0.562 RESID 437 (N): N 112.869 112.869 117.588 -4.719 RESID 437 (N): HA 4.446 4.446 4.458 -0.012 RESID 437 (N): C 176.548 176.548 177.101 -0.553 RESID 437 (N): CA 55.250 55.250 56.152 -0.902 RESID 437 (N): CB 40.323 40.323 38.726 1.597 RESID 437 (N): H 7.674 7.674 7.979 -0.305 RESID 438 (F): N 113.891 113.891 115.120 -1.229 RESID 438 (F): HA 4.830 4.830 4.417 0.413 RESID 438 (F): C 175.581 175.581 176.118 -0.537 RESID 438 (F): CA 58.737 58.737 59.318 -0.581 RESID 438 (F): CB 40.337 40.337 39.567 0.770 RESID 438 (F): H 8.279 8.279 8.083 0.196 RESID 439 (D): N 119.572 119.572 121.966 -2.394 RESID 439 (D): HA 4.943 4.943 4.765 0.178 RESID 439 (D): C 178.012 178.012 176.923 1.089 RESID 439 (D): CA 52.995 52.995 53.526 -0.531 RESID 439 (D): CB 39.095 39.095 39.499 -0.404 RESID 439 (D): H 7.927 7.927 7.638 0.289 RESID 440 (V): N 123.541 123.541 121.010 2.531 RESID 440 (V): HA 3.764 3.764 3.830 -0.066 RESID 440 (V): C 177.624 177.624 177.008 0.616 RESID 440 (V): CA 65.458 65.458 64.783 0.675 RESID 440 (V): CB 32.290 32.290 31.503 0.787 RESID 440 (V): H 7.760 7.760 7.891 -0.131 RESID 441 (D): N 116.029 116.029 119.995 -3.966 RESID 441 (D): HA 4.650 4.650 4.628 0.022 RESID 441 (D): C 177.949 177.949 177.144 0.805 RESID 441 (D): CA 53.166 53.166 54.738 -1.572 RESID 441 (D): CB 39.954 39.954 41.005 -1.051 RESID 441 (D): H 8.119 8.119 7.965 0.154 RESID 442 (G): N 108.461 108.461 108.666 -0.205 RESID 442 (G): C 175.001 175.001 174.919 0.082 RESID 442 (G): CA 47.435 47.435 45.629 1.806 RESID 442 (G): H 7.617 7.617 7.545 0.072 RESID 443 (D): N 119.849 119.849 119.609 0.240 RESID 443 (D): HA 4.552 4.552 4.570 -0.018 RESID 443 (D): C 178.123 178.123 176.624 1.499 RESID 443 (D): CA 53.957 53.957 54.910 -0.953 RESID 443 (D): CB 40.451 40.451 41.184 -0.733 RESID 443 (D): H 8.314 8.314 8.017 0.297 RESID 444 (G): N 113.680 113.680 106.996 6.684 RESID 444 (G): C 172.960 172.960 173.249 -0.289 RESID 444 (G): CA 46.102 46.102 45.698 0.404 RESID 444 (G): H 10.451 10.451 7.878 2.573 RESID 445 (H): N 116.367 116.367 115.147 1.220 RESID 445 (H): HA 5.338 5.338 4.695 0.643 RESID 445 (H): C 173.475 173.475 173.214 0.261 RESID 445 (H): CA 54.563 54.563 52.808 1.755 RESID 445 (H): CB 33.661 33.661 32.282 1.379 RESID 445 (H): H 8.293 8.293 7.011 1.282 RESID 446 (I): N 125.452 125.452 120.835 4.617 RESID 446 (I): HA 5.311 5.311 4.127 1.184 RESID 446 (I): C 176.057 176.057 176.220 -0.163 RESID 446 (I): CA 57.605 57.605 60.946 -3.341 RESID 446 (I): CB 37.170 37.170 38.388 -1.218 RESID 446 (I): H 9.567 9.567 7.858 1.709 RESID 447 (S): N 126.253 126.253 120.138 6.115 RESID 447 (S): HA 4.968 4.968 4.833 0.135 RESID 447 (S): C 175.548 175.548 175.738 -0.190 RESID 447 (S): CA 57.003 57.003 57.048 -0.045 RESID 447 (S): CB 66.155 66.155 65.627 0.528 RESID 447 (S): H 9.701 9.701 8.318 1.383 RESID 448 (Q): N 120.740 120.740 124.810 -4.070 RESID 448 (Q): HA 3.493 3.493 4.062 -0.569 RESID 448 (Q): C 178.768 178.768 177.962 0.806 RESID 448 (Q): CA 60.576 60.576 59.259 1.317 RESID 448 (Q): CB 27.836 27.836 28.117 -0.281 RESID 448 (Q): H 9.091 9.091 9.070 0.021 RESID 449 (E): N 119.449 119.449 119.587 -0.138 RESID 449 (E): HA 4.066 4.066 4.154 -0.088 RESID 449 (E): C 179.987 179.987 179.020 0.967 RESID 449 (E): CA 60.213 60.213 59.474 0.739 RESID 449 (E): CB 29.779 29.779 28.912 0.867 RESID 449 (E): H 8.628 8.628 8.872 -0.244 RESID 450 (E): N 120.215 120.215 119.856 0.359 RESID 450 (E): HA 4.216 4.216 4.140 0.076 RESID 450 (E): C 179.625 179.625 179.058 0.567 RESID 450 (E): CA 58.694 58.694 59.424 -0.730 RESID 450 (E): CB 30.049 30.049 29.366 0.683 RESID 450 (E): H 7.858 7.858 8.365 -0.507 RESID 451 (F): N 119.867 119.867 119.796 0.071 RESID 451 (F): HA 4.012 4.012 4.416 -0.404 RESID 451 (F): C 176.215 176.215 178.465 -2.250 RESID 451 (F): CA 61.206 61.206 61.539 -0.333 RESID 451 (F): CB 39.671 39.671 39.312 0.359 RESID 451 (F): H 9.079 9.079 8.568 0.511 RESID 452 (Q): N 116.266 116.266 119.936 -3.670 RESID 452 (Q): HA 3.902 3.902 4.211 -0.309 RESID 452 (Q): C 178.542 178.542 178.836 -0.294 RESID 452 (Q): CA 58.690 58.690 59.520 -0.830 RESID 452 (Q): CB 28.413 28.413 28.635 -0.222 RESID 452 (Q): H 7.774 7.774 8.158 -0.384 RESID 453 (I): N 117.601 117.601 119.264 -1.663 RESID 453 (I): HA 3.851 3.851 3.842 0.009 RESID 453 (I): C 178.934 178.934 178.259 0.675 RESID 453 (I): CA 63.157 63.157 64.624 -1.467 RESID 453 (I): CB 37.520 37.520 38.041 -0.521 RESID 453 (I): H 7.149 7.149 7.880 -0.731 RESID 454 (I): N 121.456 121.456 120.647 0.809 RESID 454 (I): HA 2.730 2.730 3.619 -0.889 RESID 454 (I): C 177.854 177.854 178.007 -0.153 RESID 454 (I): CA 65.428 65.428 65.663 -0.235 RESID 454 (I): CB 37.377 37.377 37.476 -0.099 RESID 454 (I): H 7.249 7.249 8.085 -0.836 RESID 455 (R): N 119.085 119.085 119.078 0.007 RESID 455 (R): HA 3.704 3.704 4.017 -0.313 RESID 455 (R): C 177.365 177.365 178.669 -1.304 RESID 455 (R): CA 58.679 58.679 59.117 -0.438 RESID 455 (R): CB 29.675 29.675 29.935 -0.260 RESID 455 (R): H 8.040 8.040 7.906 0.134 RESID 456 (G): N 104.656 104.656 105.141 -0.485 RESID 456 (G): CA 46.368 46.368 46.223 0.145 RESID 456 (G): H 7.478 7.478 7.830 -0.352 RESID 457 (N): N 117.474 117.474 118.066 -0.592 RESID 457 (N): HA 4.470 4.470 4.696 -0.226 RESID 457 (N): C 174.085 174.085 174.822 -0.737 RESID 457 (N): CA 54.623 54.623 53.765 0.858 RESID 457 (N): CB 40.800 40.800 39.998 0.802 RESID 457 (N): H 7.397 7.397 7.783 -0.386 RESID 458 (F): N 118.615 118.615 119.852 -1.237 RESID 458 (F): HA 4.809 4.809 5.036 -0.227 RESID 458 (F): CA 54.556 54.556 54.893 -0.337 RESID 458 (F): CB 39.483 39.483 39.319 0.164 RESID 458 (F): H 7.810 7.810 8.080 -0.270 RESID 459 (P): HA 4.551 4.551 4.319 0.232 RESID 459 (P): C 176.134 176.134 175.714 0.420 RESID 459 (P): CA 64.625 64.625 63.557 1.068 RESID 459 (P): CB 31.824 31.824 32.033 -0.209 RESID 460 (Y): N 113.525 113.525 117.143 -3.618 RESID 460 (Y): HA 4.617 4.617 4.651 -0.034 RESID 460 (Y): C 176.048 176.048 175.447 0.601 RESID 460 (Y): CA 56.262 56.262 57.390 -1.128 RESID 460 (Y): CB 37.382 37.382 37.838 -0.456 RESID 460 (Y): H 6.927 6.927 7.997 -1.070 RESID 461 (L): N 122.870 122.870 121.298 1.572 RESID 461 (L): HA 4.396 4.396 4.559 -0.163 RESID 461 (L): C 176.439 176.439 176.664 -0.225 RESID 461 (L): CA 55.408 55.408 54.230 1.178 RESID 461 (L): CB 42.761 42.761 44.176 -1.415 RESID 461 (L): H 7.498 7.498 7.452 0.046 RESID 462 (S): N 115.461 115.461 116.781 -1.320 RESID 462 (S): HA 4.450 4.450 4.412 0.038 RESID 462 (S): C 171.432 171.432 173.883 -2.451 RESID 462 (S): CA 58.636 58.636 58.548 0.088 RESID 462 (S): CB 63.835 63.835 63.795 0.040 RESID 462 (S): H 7.243 7.243 8.451 -1.208 RESID 463 (A): N 119.647 119.647 122.178 -2.531 RESID 463 (A): HA 4.394 4.394 4.510 -0.116 RESID 463 (A): C 177.154 177.154 178.329 -1.175 RESID 463 (A): CA 51.871 51.871 51.703 0.168 RESID 463 (A): CB 20.194 20.194 20.605 -0.411 RESID 463 (A): H 7.754 7.754 8.324 -0.570 RESID 464 (F): N 122.886 122.886 121.011 1.875 RESID 464 (F): HA 2.783 2.783 4.060 -1.277 RESID 464 (F): C 177.569 177.569 177.527 0.042 RESID 464 (F): CA 62.131 62.131 62.887 -0.756 RESID 464 (F): CB 40.165 40.165 38.847 1.318 RESID 464 (F): H 8.705 8.705 9.156 -0.451 RESID 465 (G): N 102.737 102.737 104.760 -2.023 RESID 465 (G): C 174.682 174.682 175.211 -0.529 RESID 465 (G): CA 46.454 46.454 46.308 0.146 RESID 465 (G): H 8.819 8.819 8.565 0.254 RESID 466 (D): N 118.017 118.017 121.594 -3.577 RESID 466 (D): HA 4.396 4.396 4.741 -0.345 RESID 466 (D): C 176.851 176.851 177.893 -1.042 RESID 466 (D): CA 55.876 55.876 56.611 -0.735 RESID 466 (D): CB 40.479 40.479 41.846 -1.367 RESID 466 (D): H 7.380 7.380 7.637 -0.257 RESID 467 (L): N 118.358 118.358 115.171 3.187 RESID 467 (L): HA 4.061 4.061 4.330 -0.269 RESID 467 (L): C 177.993 177.993 177.103 0.890 RESID 467 (L): CA 58.324 58.324 56.225 2.099 RESID 467 (L): CB 43.102 43.102 41.936 1.166 RESID 467 (L): H 6.875 6.875 7.719 -0.844 RESID 468 (D): N 117.722 117.722 118.350 -0.628 RESID 468 (D): HA 4.396 4.396 5.173 -0.777 RESID 468 (D): C 176.521 176.521 176.466 0.055 RESID 468 (D): CA 52.775 52.775 53.046 -0.271 RESID 468 (D): CB 39.227 39.227 42.186 -2.959 RESID 468 (D): H 7.249 7.249 7.855 -0.606 RESID 469 (Q): N 126.239 126.239 124.807 1.432 RESID 469 (Q): HA 3.982 3.982 4.183 -0.201 RESID 469 (Q): C 177.062 177.062 177.282 -0.220 RESID 469 (Q): CA 58.840 58.840 58.418 0.422 RESID 469 (Q): CB 29.979 29.979 29.066 0.913 RESID 469 (Q): H 7.583 7.583 8.825 -1.242 RESID 470 (N): N 113.087 113.087 115.301 -2.214 RESID 470 (N): HA 4.755 4.755 4.680 0.075 RESID 470 (N): C 174.624 174.624 174.440 0.184 RESID 470 (N): CA 51.775 51.775 53.639 -1.864 RESID 470 (N): CB 36.942 36.942 38.879 -1.937 RESID 470 (N): H 8.004 8.004 8.328 -0.324 RESID 471 (Q): N 114.386 114.386 114.498 -0.112 RESID 471 (Q): HA 3.896 3.896 4.055 -0.159 RESID 471 (Q): C 175.183 175.183 175.237 -0.054 RESID 471 (Q): CA 57.343 57.343 56.836 0.507 RESID 471 (Q): CB 26.442 26.442 26.500 -0.058 RESID 471 (Q): H 7.717 7.717 7.810 -0.093 RESID 472 (D): N 117.891 117.891 118.799 -0.908 RESID 472 (D): HA 4.707 4.707 4.548 0.159 RESID 472 (D): C 178.119 178.119 176.798 1.321 RESID 472 (D): CA 53.076 53.076 54.789 -1.714 RESID 472 (D): CB 40.766 40.766 40.703 0.063 RESID 472 (D): H 8.307 8.307 8.017 0.290 RESID 473 (G): N 111.934 111.934 106.581 5.353 RESID 473 (G): C 173.396 173.396 172.817 0.579 RESID 473 (G): CA 45.965 45.965 45.331 0.634 RESID 473 (G): H 10.246 10.246 8.262 1.984 RESID 474 (C): N 115.791 115.791 118.380 -2.589 RESID 474 (C): HA 5.217 5.217 4.695 0.522 RESID 474 (C): C 173.223 173.223 172.964 0.259 RESID 474 (C): CA 56.418 56.418 57.088 -0.670 RESID 474 (C): CB 32.139 32.139 29.486 2.653 RESID 474 (C): H 8.053 8.053 7.691 0.362 RESID 475 (I): N 126.777 126.777 127.889 -1.112 RESID 475 (I): HA 4.920 4.920 4.186 0.734 RESID 475 (I): C 175.966 175.966 175.079 0.887 RESID 475 (I): CA 60.210 60.210 60.135 0.075 RESID 475 (I): CB 39.402 39.402 38.414 0.988 RESID 475 (I): H 9.786 9.786 8.245 1.541 RESID 476 (S): N 124.637 124.637 121.234 3.403 RESID 476 (S): HA 5.031 5.031 4.842 0.189 RESID 476 (S): C 175.478 175.478 175.713 -0.235 RESID 476 (S): CA 56.304 56.304 56.128 0.176 RESID 476 (S): CB 66.365 66.365 65.297 1.068 RESID 476 (S): H 9.311 9.311 8.678 0.633 RESID 477 (R): N 122.760 122.760 123.443 -0.683 RESID 477 (R): HA 3.571 3.571 3.848 -0.277 RESID 477 (R): C 178.251 178.251 177.952 0.299 RESID 477 (R): CA 60.543 60.543 60.672 -0.129 RESID 477 (R): CB 29.754 29.754 30.055 -0.301 RESID 477 (R): H 9.160 9.160 9.178 -0.018 RESID 478 (E): N 117.298 117.298 117.633 -0.335 RESID 478 (E): HA 3.956 3.956 4.068 -0.112 RESID 478 (E): C 180.022 180.022 178.894 1.128 RESID 478 (E): CA 60.330 60.330 59.202 1.128 RESID 478 (E): CB 29.259 29.259 29.311 -0.052 RESID 478 (E): H 8.814 8.814 8.591 0.223 RESID 479 (E): N 120.294 120.294 119.692 0.602 RESID 479 (E): HA 4.096 4.096 4.120 -0.024 RESID 479 (E): C 179.973 179.973 178.984 0.989 RESID 479 (E): CA 58.931 58.931 59.051 -0.120 RESID 479 (E): CB 29.504 29.504 29.523 -0.019 RESID 479 (E): H 7.914 7.914 7.837 0.077 RESID 480 (M): N 121.696 121.696 119.066 2.630 RESID 480 (M): HA 4.059 4.059 4.118 -0.059 RESID 480 (M): C 177.383 177.383 178.925 -1.542 RESID 480 (M): CA 59.972 59.972 59.353 0.619 RESID 480 (M): CB 32.724 32.724 33.048 -0.324 RESID 480 (M): H 8.380 8.380 8.010 0.370 RESID 481 (V): N 119.893 119.893 119.917 -0.024 RESID 481 (V): HA 3.601 3.601 3.714 -0.113 RESID 481 (V): C 177.582 177.582 178.017 -0.435 RESID 481 (V): CA 67.684 67.684 67.944 -0.260 RESID 481 (V): CB 32.296 32.296 31.419 0.877 RESID 481 (V): H 8.826 8.826 8.776 0.050 RESID 482 (S): N 112.628 112.628 115.718 -3.090 RESID 482 (S): HA 4.155 4.155 4.122 0.033 RESID 482 (S): C 176.886 176.886 176.970 -0.084 RESID 482 (S): CA 61.962 61.962 61.887 0.075 RESID 482 (S): CB 63.190 63.190 63.085 0.105 RESID 482 (S): H 8.199 8.199 7.870 0.329 RESID 483 (Y): N 120.666 120.666 121.990 -1.324 RESID 483 (Y): HA 4.109 4.109 4.143 -0.034 RESID 483 (Y): C 178.024 178.024 177.236 0.788 RESID 483 (Y): CA 61.735 61.735 61.732 0.003 RESID 483 (Y): CB 38.432 38.432 38.319 0.113 RESID 483 (Y): H 7.967 7.967 8.103 -0.136 RESID 484 (F): N 119.814 119.814 119.269 0.545 RESID 484 (F): HA 4.123 4.123 4.361 -0.238 RESID 484 (F): C 178.276 178.276 177.388 0.888 RESID 484 (F): CA 61.529 61.529 61.422 0.107 RESID 484 (F): CB 39.357 39.357 39.518 -0.161 RESID 484 (F): H 8.286 8.286 7.896 0.390 RESID 485 (L): N 119.328 119.328 119.000 0.328 RESID 485 (L): HA 4.131 4.131 4.356 -0.225 RESID 485 (L): C 179.345 179.345 179.531 -0.186 RESID 485 (L): CA 57.992 57.992 56.273 1.719 RESID 485 (L): CB 42.326 42.326 42.155 0.171 RESID 485 (L): H 8.545 8.545 8.312 0.233 RESID 486 (R): N 117.497 117.497 119.808 -2.311 RESID 486 (R): HA 4.339 4.339 4.058 0.281 RESID 486 (R): C 177.754 177.754 177.117 0.637 RESID 486 (R): CA 57.847 57.847 58.539 -0.692 RESID 486 (R): CB 30.408 30.408 30.663 -0.255 RESID 486 (R): H 7.874 7.874 8.151 -0.277 RESID 487 (S): N 114.803 114.803 113.308 1.495 RESID 487 (S): HA 4.483 4.483 4.350 0.133 RESID 487 (S): CA 58.424 58.424 58.215 0.209 RESID 487 (S): CB 63.587 63.587 63.066 0.521 RESID 487 (S): H 7.709 7.709 7.702 0.007 RESID 489 (S): HA 4.403 4.403 4.483 -0.080 RESID 489 (S): C 175.352 175.352 174.386 0.966 RESID 489 (S): CA 59.994 59.994 58.540 1.454 RESID 489 (S): CB 63.674 63.674 63.784 -0.110 RESID 490 (V): N 119.206 119.206 122.530 -3.324 RESID 490 (V): HA 4.135 4.135 4.292 -0.157 RESID 490 (V): C 176.712 176.712 175.006 1.706 RESID 490 (V): CA 63.171 63.171 63.005 0.166 RESID 490 (V): CB 32.586 32.586 32.978 -0.393 RESID 490 (V): H 7.712 7.712 7.940 -0.228 RESID 491 (L): N 121.134 121.134 124.383 -3.249 RESID 491 (L): HA 4.265 4.265 4.673 -0.408 RESID 491 (L): C 177.854 177.854 177.920 -0.066 RESID 491 (L): CA 55.741 55.741 54.937 0.805 RESID 491 (L): CB 42.369 42.369 42.898 -0.529 RESID 491 (L): H 7.884 7.884 8.410 -0.526 RESID 492 (G): N 107.992 107.992 107.916 0.076 RESID 492 (G): C 175.077 175.077 174.332 0.745 RESID 492 (G): CA 46.322 46.322 44.884 1.438 RESID 492 (G): H 8.060 8.060 8.018 0.042 RESID 493 (G): N 108.638 108.638 108.166 0.472 RESID 493 (G): C 174.683 174.683 174.610 0.073 RESID 493 (G): CA 45.897 45.897 44.553 1.344 RESID 493 (G): H 8.232 8.232 8.285 -0.053 RESID 494 (R): N 119.640 119.640 119.307 0.333 RESID 494 (R): HA 4.318 4.318 4.599 -0.281 RESID 494 (R): C 176.335 176.335 176.426 -0.091 RESID 494 (R): CA 56.345 56.345 56.513 -0.168 RESID 494 (R): CB 30.953 30.953 30.805 0.148 RESID 494 (R): H 7.967 7.967 8.156 -0.189 RESID 495 (M): N 119.079 119.079 119.974 -0.895 RESID 495 (M): HA 4.392 4.392 4.670 -0.278 RESID 495 (M): C 175.852 175.852 175.528 0.324 RESID 495 (M): CA 55.884 55.884 54.719 1.165 RESID 495 (M): CB 33.333 33.333 33.565 -0.232 RESID 495 (M): H 8.182 8.182 7.811 0.371 RESID 496 (G): N 108.581 108.581 111.447 -2.866 RESID 496 (G): C 172.922 172.922 173.352 -0.430 RESID 496 (G): CA 45.613 45.613 44.459 1.154 RESID 496 (G): H 8.036 8.036 8.416 -0.380 N HA C CA CB H RESID 419 (D): -1.528 -0.287 1.117 0.725 -2.539 -0.135 RESID 420 (Q): -4.048 0.317 -0.210 -2.349 0.158 -0.563 RESID 421 (A): 0.653 0.097 -0.194 -0.256 0.880 -0.061 RESID 422 (L): -1.108 0.215 -0.169 -0.894 0.140 -0.091 RESID 423 (V): 3.375 -0.007 -0.782 -0.187 0.845 -0.594 RESID 424 (V): -2.085 0.046 -0.333 -0.905 0.460 -0.143 RESID 425 (E): 1.028 0.202 0.308 0.564 -0.018 0.146 RESID 426 (H): -0.440 0.036 0.724 -0.487 0.242 0.226 RESID 427 (I): 0.605 0.194 0.640 -0.353 -0.362 -0.414 RESID 428 (E): 0.482 0.012 0.591 0.944 0.223 0.982 RESID 429 (K): 1.013 0.031 0.447 0.654 0.117 0.122 RESID 430 (M): 1.671 -0.040 0.597 1.074 0.553 0.427 RESID 431 (V): 2.549 -0.231 -0.752 0.944 0.258 0.580 RESID 432 (E): 0.730 -0.037 -0.236 0.593 0.207 0.230 RESID 433 (S): -2.042 0.020 -0.041 -0.141 -0.165 -0.179 RESID 434 (V): 1.539 0.125 1.081 0.003 -0.168 0.302 RESID 435 (F): -0.646 -0.329 0.335 1.057 -0.771 0.535 RESID 436 (R): 2.008 0.002 0.734 1.223 -0.031 0.562 RESID 437 (N): -4.719 -0.012 -0.553 -0.902 1.597 -0.305 RESID 438 (F): -1.229 0.413 -0.537 -0.581 0.770 0.196 RESID 439 (D): -2.394 0.178 1.089 -0.531 -0.404 0.289 RESID 440 (V): 2.531 -0.066 0.616 0.675 0.787 -0.131 RESID 441 (D): -3.966 0.022 0.805 -1.572 -1.051 0.154 RESID 442 (G): -0.205 ----- 0.082 1.806 ----- 0.072 RESID 443 (D): 0.240 -0.018 1.499 -0.953 -0.733 0.297 RESID 444 (G): 6.684 ----- -0.289 0.404 ----- 2.573 RESID 445 (H): 1.220 0.643 0.261 1.755 1.379 1.282 RESID 446 (I): 4.617 1.184 -0.163 -3.341 -1.218 1.709 RESID 447 (S): 6.115 0.135 -0.190 -0.045 0.528 1.383 RESID 448 (Q): -4.070 -0.569 0.806 1.317 -0.281 0.021 RESID 449 (E): -0.138 -0.088 0.967 0.739 0.867 -0.244 RESID 450 (E): 0.359 0.076 0.567 -0.730 0.683 -0.507 RESID 451 (F): 0.071 -0.404 -2.250 -0.333 0.359 0.511 RESID 452 (Q): -3.670 -0.309 -0.294 -0.830 -0.222 -0.384 RESID 453 (I): -1.663 0.009 0.675 -1.467 -0.521 -0.731 RESID 454 (I): 0.809 -0.889 -0.153 -0.235 -0.099 -0.836 RESID 455 (R): 0.007 -0.313 -1.304 -0.438 -0.260 0.134 RESID 456 (G): -0.485 ----- ----- 0.145 ----- -0.352 RESID 457 (N): -0.592 -0.226 -0.737 0.858 0.802 -0.386 RESID 458 (F): -1.237 -0.227 ----- -0.337 0.164 -0.270 RESID 459 (P): ----- 0.232 0.420 1.068 -0.209 ----- RESID 460 (Y): -3.618 -0.034 0.601 -1.128 -0.456 -1.070 RESID 461 (L): 1.572 -0.163 -0.225 1.178 -1.415 0.046 RESID 462 (S): -1.320 0.038 -2.451 0.088 0.040 -1.208 RESID 463 (A): -2.531 -0.116 -1.175 0.168 -0.411 -0.570 RESID 464 (F): 1.875 -1.277 0.042 -0.756 1.318 -0.451 RESID 465 (G): -2.023 ----- -0.529 0.146 ----- 0.254 RESID 466 (D): -3.577 -0.345 -1.042 -0.735 -1.367 -0.257 RESID 467 (L): 3.187 -0.269 0.890 2.099 1.166 -0.844 RESID 468 (D): -0.628 -0.777 0.055 -0.271 -2.959 -0.606 RESID 469 (Q): 1.432 -0.201 -0.220 0.422 0.913 -1.242 RESID 470 (N): -2.214 0.075 0.184 -1.864 -1.937 -0.324 RESID 471 (Q): -0.112 -0.159 -0.054 0.507 -0.058 -0.093 RESID 472 (D): -0.908 0.159 1.321 -1.714 0.063 0.290 RESID 473 (G): 5.353 ----- 0.579 0.634 ----- 1.984 RESID 474 (C): -2.589 0.522 0.259 -0.670 2.653 0.362 RESID 475 (I): -1.112 0.734 0.887 0.075 0.988 1.541 RESID 476 (S): 3.403 0.189 -0.235 0.176 1.068 0.633 RESID 477 (R): -0.683 -0.277 0.299 -0.129 -0.301 -0.018 RESID 478 (E): -0.335 -0.112 1.128 1.128 -0.052 0.223 RESID 479 (E): 0.602 -0.024 0.989 -0.120 -0.019 0.077 RESID 480 (M): 2.630 -0.059 -1.542 0.619 -0.324 0.370 RESID 481 (V): -0.024 -0.113 -0.435 -0.260 0.877 0.050 RESID 482 (S): -3.090 0.033 -0.084 0.075 0.105 0.329 RESID 483 (Y): -1.324 -0.034 0.788 0.003 0.113 -0.136 RESID 484 (F): 0.545 -0.238 0.888 0.107 -0.161 0.390 RESID 485 (L): 0.328 -0.225 -0.186 1.719 0.171 0.233 RESID 486 (R): -2.311 0.281 0.637 -0.692 -0.255 -0.277 RESID 487 (S): 1.495 0.133 ----- 0.209 0.521 0.007 RESID 489 (S): ----- -0.080 0.966 1.454 -0.110 ----- RESID 490 (V): -3.324 -0.157 1.706 0.166 -0.393 -0.228 RESID 491 (L): -3.249 -0.408 -0.066 0.805 -0.529 -0.526 RESID 492 (G): 0.076 ----- 0.745 1.438 ----- 0.042 RESID 493 (G): 0.472 ----- 0.073 1.344 ----- -0.053 RESID 494 (R): 0.333 -0.281 -0.091 -0.168 0.148 -0.189 RESID 495 (M): -0.895 -0.278 0.324 1.165 -0.232 0.371 RESID 496 (G): -2.866 ----- -0.430 1.154 ----- -0.380 DATA CS_STAT_INFO N RMS: 2.354 ppm Count: 76 Average Difference: 0.184 +/- 2.363 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 86 Average Difference: 0.014 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.822 ppm Count: 75 Average Difference: -0.158 +/- 0.812 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 78 Average Difference: -0.095 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 0.873 ppm Count: 70 Average Difference: -0.022 +/- 0.879 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 76 Average Difference: -0.073 +/- 0.663 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 418 (L): N 123.052 123.052 121.402 1.650 RESID 418 (L): HA 4.333 4.333 4.667 -0.334 RESID 418 (L): C 176.986 176.986 175.393 1.593 RESID 418 (L): CA 55.626 55.626 55.265 0.361 RESID 418 (L): CB 42.555 42.555 43.154 -0.599 RESID 418 (L): H 8.269 8.269 8.550 -0.281 RESID 419 (D): N 121.376 121.376 117.889 3.487 RESID 419 (D): HA 4.548 4.548 4.721 -0.173 RESID 419 (D): C 176.934 176.934 175.728 1.206 RESID 419 (D): CA 54.872 54.872 53.728 1.144 RESID 419 (D): CB 41.483 41.483 43.487 -2.004 RESID 419 (D): H 8.158 8.158 7.883 0.275 RESID 420 (Q): N 121.820 121.820 122.787 -0.967 RESID 420 (Q): HA 4.176 4.176 3.966 0.210 RESID 420 (Q): C 176.695 176.695 177.387 -0.692 RESID 420 (Q): CA 57.549 57.549 59.844 -2.295 RESID 420 (Q): CB 29.019 29.019 28.799 0.220 RESID 420 (Q): H 8.341 8.341 8.881 -0.540 RESID 421 (A): N 122.263 122.263 121.632 0.631 RESID 421 (A): HA 4.196 4.196 4.003 0.193 RESID 421 (A): C 179.531 179.531 179.626 -0.095 RESID 421 (A): CA 54.440 54.440 54.850 -0.410 RESID 421 (A): CB 18.732 18.732 18.224 0.508 RESID 421 (A): H 8.261 8.261 8.532 -0.271 RESID 422 (L): N 119.093 119.093 119.896 -0.803 RESID 422 (L): HA 4.256 4.256 4.018 0.238 RESID 422 (L): C 178.676 178.676 178.898 -0.222 RESID 422 (L): CA 56.796 56.796 57.820 -1.024 RESID 422 (L): CB 42.181 42.181 42.105 0.076 RESID 422 (L): H 7.864 7.864 7.909 -0.045 RESID 423 (V): N 120.494 120.494 117.461 3.033 RESID 423 (V): HA 3.833 3.833 3.786 0.047 RESID 423 (V): C 177.630 177.630 178.281 -0.651 RESID 423 (V): CA 65.389 65.389 66.389 -1.000 RESID 423 (V): CB 32.144 32.144 31.701 0.444 RESID 423 (V): H 7.737 7.737 8.373 -0.636 RESID 424 (V): N 120.316 120.316 122.070 -1.754 RESID 424 (V): HA 3.608 3.608 3.506 0.102 RESID 424 (V): C 177.370 177.370 177.600 -0.230 RESID 424 (V): CA 66.814 66.814 67.622 -0.808 RESID 424 (V): CB 31.918 31.918 31.487 0.431 RESID 424 (V): H 8.046 8.046 8.065 -0.019 RESID 425 (E): N 119.932 119.932 119.022 0.910 RESID 425 (E): HA 4.132 4.132 3.967 0.165 RESID 425 (E): C 178.750 178.750 178.756 -0.006 RESID 425 (E): CA 59.845 59.845 59.139 0.706 RESID 425 (E): CB 29.765 29.765 29.641 0.124 RESID 425 (E): H 8.067 8.067 7.897 0.170 RESID 426 (H): N 118.098 118.098 119.248 -1.150 RESID 426 (H): HA 4.399 4.399 4.376 0.023 RESID 426 (H): C 178.250 178.250 177.890 0.360 RESID 426 (H): CA 59.312 59.312 59.678 -0.366 RESID 426 (H): CB 30.588 30.588 30.383 0.205 RESID 426 (H): H 8.001 8.001 7.757 0.244 RESID 427 (I): N 121.021 121.021 120.316 0.705 RESID 427 (I): HA 3.598 3.598 3.442 0.156 RESID 427 (I): C 177.783 177.783 177.373 0.410 RESID 427 (I): CA 65.077 65.077 65.540 -0.463 RESID 427 (I): CB 37.551 37.551 37.949 -0.398 RESID 427 (I): H 8.253 8.253 8.682 -0.429 RESID 428 (E): N 120.313 120.313 119.317 0.996 RESID 428 (E): HA 3.825 3.825 3.790 0.035 RESID 428 (E): C 179.643 179.643 179.173 0.470 RESID 428 (E): CA 60.849 60.849 59.802 1.047 RESID 428 (E): CB 29.625 29.625 29.227 0.398 RESID 428 (E): H 8.875 8.875 7.926 0.949 RESID 429 (K): N 118.914 118.914 118.206 0.708 RESID 429 (K): HA 4.106 4.106 4.052 0.054 RESID 429 (K): C 179.481 179.481 179.011 0.470 RESID 429 (K): CA 59.398 59.398 58.835 0.563 RESID 429 (K): CB 32.418 32.418 32.278 0.140 RESID 429 (K): H 7.935 7.935 7.779 0.156 RESID 430 (M): N 122.087 122.087 119.385 2.702 RESID 430 (M): HA 4.169 4.169 4.185 -0.016 RESID 430 (M): C 178.777 178.777 178.362 0.415 RESID 430 (M): CA 58.973 58.973 57.888 1.085 RESID 430 (M): CB 32.650 32.650 31.888 0.762 RESID 430 (M): H 8.064 8.064 7.696 0.368 RESID 431 (V): N 120.613 120.613 118.649 1.964 RESID 431 (V): HA 3.627 3.627 3.870 -0.243 RESID 431 (V): C 177.704 177.704 178.331 -0.627 RESID 431 (V): CA 67.710 67.710 67.063 0.647 RESID 431 (V): CB 31.377 31.377 30.694 0.683 RESID 431 (V): H 8.811 8.811 7.988 0.823 RESID 432 (E): N 120.627 120.627 119.104 1.523 RESID 432 (E): HA 4.101 4.101 4.117 -0.016 RESID 432 (E): C 179.062 179.062 179.194 -0.132 RESID 432 (E): CA 59.981 59.981 59.314 0.667 RESID 432 (E): CB 29.408 29.408 29.140 0.268 RESID 432 (E): H 8.360 8.360 8.029 0.331 RESID 433 (S): N 114.525 114.525 115.975 -1.450 RESID 433 (S): HA 4.273 4.273 4.278 -0.005 RESID 433 (S): C 176.749 176.749 176.944 -0.195 RESID 433 (S): CA 61.815 61.815 61.728 0.087 RESID 433 (S): CB 63.063 63.063 63.153 -0.090 RESID 433 (S): H 7.844 7.844 7.924 -0.080 RESID 434 (V): N 123.281 123.281 121.514 1.767 RESID 434 (V): HA 4.004 4.004 3.899 0.105 RESID 434 (V): C 178.399 178.399 177.815 0.584 RESID 434 (V): CA 66.853 66.853 66.439 0.414 RESID 434 (V): CB 31.652 31.652 31.773 -0.121 RESID 434 (V): H 8.386 8.386 8.152 0.234 RESID 435 (F): N 120.256 120.256 120.881 -0.625 RESID 435 (F): HA 3.906 3.906 4.219 -0.313 RESID 435 (F): C 178.180 178.180 177.665 0.515 RESID 435 (F): CA 63.014 63.014 62.226 0.788 RESID 435 (F): CB 38.578 38.578 39.261 -0.683 RESID 435 (F): H 8.798 8.798 8.352 0.446 RESID 436 (R): N 118.644 118.644 116.477 2.167 RESID 436 (R): HA 4.130 4.130 4.145 -0.015 RESID 436 (R): C 178.226 178.226 177.323 0.903 RESID 436 (R): CA 59.390 59.390 58.084 1.306 RESID 436 (R): CB 30.363 30.363 30.399 -0.036 RESID 436 (R): H 8.594 8.594 8.055 0.539 RESID 437 (N): N 112.869 112.869 117.708 -4.839 RESID 437 (N): HA 4.446 4.446 4.473 -0.027 RESID 437 (N): C 176.548 176.548 177.195 -0.647 RESID 437 (N): CA 55.250 55.250 55.946 -0.696 RESID 437 (N): CB 40.323 40.323 38.509 1.814 RESID 437 (N): H 7.674 7.674 7.990 -0.316 RESID 438 (F): N 113.891 113.891 114.120 -0.229 RESID 438 (F): HA 4.830 4.830 4.411 0.419 RESID 438 (F): C 175.581 175.581 175.428 0.153 RESID 438 (F): CA 58.737 58.737 59.531 -0.794 RESID 438 (F): CB 40.337 40.337 39.664 0.673 RESID 438 (F): H 8.279 8.279 7.995 0.284 RESID 439 (D): N 119.572 119.572 120.654 -1.082 RESID 439 (D): HA 4.943 4.943 4.815 0.128 RESID 439 (D): C 178.012 178.012 177.000 1.012 RESID 439 (D): CA 52.995 52.995 53.557 -0.562 RESID 439 (D): CB 39.095 39.095 40.001 -0.906 RESID 439 (D): H 7.927 7.927 7.548 0.379 RESID 440 (V): N 123.541 123.541 120.868 2.673 RESID 440 (V): HA 3.764 3.764 3.840 -0.076 RESID 440 (V): C 177.624 177.624 176.976 0.648 RESID 440 (V): CA 65.458 65.458 64.816 0.642 RESID 440 (V): CB 32.290 32.290 31.514 0.776 RESID 440 (V): H 7.760 7.760 7.878 -0.118 RESID 441 (D): N 116.029 116.029 119.889 -3.860 RESID 441 (D): HA 4.650 4.650 4.638 0.012 RESID 441 (D): C 177.949 177.949 177.080 0.869 RESID 441 (D): CA 53.166 53.166 54.756 -1.590 RESID 441 (D): CB 39.954 39.954 41.071 -1.117 RESID 441 (D): H 8.119 8.119 7.941 0.178 RESID 442 (G): N 108.461 108.461 108.797 -0.336 RESID 442 (G): C 175.001 175.001 174.835 0.166 RESID 442 (G): CA 47.435 47.435 45.559 1.876 RESID 442 (G): H 7.617 7.617 7.524 0.093 RESID 443 (D): N 119.849 119.849 119.623 0.226 RESID 443 (D): HA 4.552 4.552 4.580 -0.028 RESID 443 (D): C 178.123 178.123 176.624 1.499 RESID 443 (D): CA 53.957 53.957 54.907 -0.950 RESID 443 (D): CB 40.451 40.451 41.242 -0.791 RESID 443 (D): H 8.314 8.314 8.029 0.285 RESID 444 (G): N 113.680 113.680 107.115 6.565 RESID 444 (G): C 172.960 172.960 173.178 -0.218 RESID 444 (G): CA 46.102 46.102 45.712 0.390 RESID 444 (G): H 10.451 10.451 8.031 2.420 RESID 445 (H): N 116.367 116.367 114.710 1.657 RESID 445 (H): HA 5.338 5.338 4.735 0.603 RESID 445 (H): C 173.475 173.475 173.287 0.188 RESID 445 (H): CA 54.563 54.563 52.739 1.824 RESID 445 (H): CB 33.661 33.661 32.325 1.336 RESID 445 (H): H 8.293 8.293 7.158 1.135 RESID 446 (I): N 125.452 125.452 120.576 4.876 RESID 446 (I): HA 5.311 5.311 4.196 1.115 RESID 446 (I): C 176.057 176.057 176.264 -0.207 RESID 446 (I): CA 57.605 57.605 60.848 -3.243 RESID 446 (I): CB 37.170 37.170 38.296 -1.126 RESID 446 (I): H 9.567 9.567 8.061 1.506 RESID 447 (S): N 126.253 126.253 119.892 6.361 RESID 447 (S): HA 4.968 4.968 4.828 0.140 RESID 447 (S): C 175.548 175.548 175.717 -0.169 RESID 447 (S): CA 57.003 57.003 55.965 1.038 RESID 447 (S): CB 66.155 66.155 65.062 1.093 RESID 447 (S): H 9.701 9.701 8.444 1.257 RESID 448 (Q): N 120.740 120.740 126.775 -6.035 RESID 448 (Q): HA 3.493 3.493 4.138 -0.645 RESID 448 (Q): C 178.768 178.768 177.795 0.973 RESID 448 (Q): CA 60.576 60.576 59.229 1.347 RESID 448 (Q): CB 27.836 27.836 28.325 -0.489 RESID 448 (Q): H 9.091 9.091 9.079 0.012 RESID 449 (E): N 119.449 119.449 119.498 -0.049 RESID 449 (E): HA 4.066 4.066 4.102 -0.036 RESID 449 (E): C 179.987 179.987 178.996 0.991 RESID 449 (E): CA 60.213 60.213 59.538 0.674 RESID 449 (E): CB 29.779 29.779 29.003 0.776 RESID 449 (E): H 8.628 8.628 8.613 0.015 RESID 450 (E): N 120.215 120.215 119.792 0.423 RESID 450 (E): HA 4.216 4.216 4.140 0.076 RESID 450 (E): C 179.625 179.625 179.044 0.581 RESID 450 (E): CA 58.694 58.694 59.413 -0.719 RESID 450 (E): CB 30.049 30.049 29.369 0.680 RESID 450 (E): H 7.858 7.858 8.381 -0.523 RESID 451 (F): N 119.867 119.867 120.085 -0.218 RESID 451 (F): HA 4.012 4.012 4.422 -0.410 RESID 451 (F): C 176.215 176.215 178.374 -2.159 RESID 451 (F): CA 61.206 61.206 61.588 -0.382 RESID 451 (F): CB 39.671 39.671 39.435 0.236 RESID 451 (F): H 9.079 9.079 8.745 0.334 RESID 452 (Q): N 116.266 116.266 119.572 -3.306 RESID 452 (Q): HA 3.902 3.902 4.239 -0.337 RESID 452 (Q): C 178.542 178.542 178.870 -0.328 RESID 452 (Q): CA 58.690 58.690 59.356 -0.666 RESID 452 (Q): CB 28.413 28.413 28.660 -0.247 RESID 452 (Q): H 7.774 7.774 8.175 -0.401 RESID 453 (I): N 117.601 117.601 119.080 -1.479 RESID 453 (I): HA 3.851 3.851 3.926 -0.075 RESID 453 (I): C 178.934 178.934 178.506 0.428 RESID 453 (I): CA 63.157 63.157 62.381 0.776 RESID 453 (I): CB 37.520 37.520 37.156 0.364 RESID 453 (I): H 7.149 7.149 7.922 -0.773 RESID 454 (I): N 121.456 121.456 120.810 0.646 RESID 454 (I): HA 2.730 2.730 3.576 -0.846 RESID 454 (I): C 177.854 177.854 178.004 -0.150 RESID 454 (I): CA 65.428 65.428 65.589 -0.161 RESID 454 (I): CB 37.377 37.377 37.427 -0.050 RESID 454 (I): H 7.249 7.249 8.171 -0.922 RESID 455 (R): N 119.085 119.085 119.145 -0.060 RESID 455 (R): HA 3.704 3.704 3.973 -0.269 RESID 455 (R): C 177.365 177.365 178.617 -1.252 RESID 455 (R): CA 58.679 58.679 59.421 -0.742 RESID 455 (R): CB 29.675 29.675 30.181 -0.506 RESID 455 (R): H 8.040 8.040 7.973 0.067 RESID 456 (G): N 104.656 104.656 104.926 -0.270 RESID 456 (G): CA 46.368 46.368 46.292 0.076 RESID 456 (G): H 7.478 7.478 7.889 -0.411 RESID 457 (N): N 117.474 117.474 117.873 -0.399 RESID 457 (N): HA 4.470 4.470 4.668 -0.198 RESID 457 (N): C 174.085 174.085 174.518 -0.433 RESID 457 (N): CA 54.623 54.623 53.636 0.987 RESID 457 (N): CB 40.800 40.800 40.089 0.711 RESID 457 (N): H 7.397 7.397 7.810 -0.413 RESID 458 (F): N 118.615 118.615 119.476 -0.861 RESID 458 (F): HA 4.809 4.809 5.040 -0.231 RESID 458 (F): CA 54.556 54.556 54.851 -0.295 RESID 458 (F): CB 39.483 39.483 39.820 -0.337 RESID 458 (F): H 7.810 7.810 7.801 0.009 RESID 459 (P): HA 4.551 4.551 4.376 0.175 RESID 459 (P): C 176.134 176.134 175.892 0.242 RESID 459 (P): CA 64.625 64.625 63.941 0.683 RESID 459 (P): CB 31.824 31.824 31.918 -0.094 RESID 460 (Y): N 113.525 113.525 116.905 -3.380 RESID 460 (Y): HA 4.617 4.617 4.712 -0.095 RESID 460 (Y): C 176.048 176.048 175.394 0.654 RESID 460 (Y): CA 56.262 56.262 56.958 -0.696 RESID 460 (Y): CB 37.382 37.382 38.056 -0.673 RESID 460 (Y): H 6.927 6.927 8.032 -1.105 RESID 461 (L): N 122.870 122.870 120.999 1.871 RESID 461 (L): HA 4.396 4.396 4.473 -0.077 RESID 461 (L): C 176.439 176.439 177.307 -0.868 RESID 461 (L): CA 55.408 55.408 54.529 0.879 RESID 461 (L): CB 42.761 42.761 43.047 -0.286 RESID 461 (L): H 7.498 7.498 7.471 0.027 RESID 462 (S): N 115.461 115.461 117.669 -2.208 RESID 462 (S): HA 4.450 4.450 4.423 0.027 RESID 462 (S): C 171.432 171.432 174.269 -2.837 RESID 462 (S): CA 58.636 58.636 58.495 0.141 RESID 462 (S): CB 63.835 63.835 63.913 -0.079 RESID 462 (S): H 7.243 7.243 8.453 -1.210 RESID 463 (A): N 119.647 119.647 122.960 -3.313 RESID 463 (A): HA 4.394 4.394 4.502 -0.108 RESID 463 (A): C 177.154 177.154 177.981 -0.827 RESID 463 (A): CA 51.871 51.871 51.465 0.406 RESID 463 (A): CB 20.194 20.194 20.580 -0.386 RESID 463 (A): H 7.754 7.754 8.501 -0.747 RESID 464 (F): N 122.886 122.886 121.697 1.189 RESID 464 (F): HA 2.783 2.783 3.893 -1.110 RESID 464 (F): C 177.569 177.569 177.566 0.003 RESID 464 (F): CA 62.131 62.131 61.795 0.335 RESID 464 (F): CB 40.165 40.165 38.518 1.647 RESID 464 (F): H 8.705 8.705 8.901 -0.196 RESID 465 (G): N 102.737 102.737 103.882 -1.145 RESID 465 (G): C 174.682 174.682 175.263 -0.581 RESID 465 (G): CA 46.454 46.454 46.554 -0.100 RESID 465 (G): H 8.819 8.819 8.692 0.127 RESID 466 (D): N 118.017 118.017 121.353 -3.336 RESID 466 (D): HA 4.396 4.396 4.699 -0.303 RESID 466 (D): C 176.851 176.851 177.819 -0.968 RESID 466 (D): CA 55.876 55.876 56.040 -0.164 RESID 466 (D): CB 40.479 40.479 41.676 -1.197 RESID 466 (D): H 7.380 7.380 7.618 -0.238 RESID 467 (L): N 118.358 118.358 114.844 3.514 RESID 467 (L): HA 4.061 4.061 4.201 -0.140 RESID 467 (L): C 177.993 177.993 176.776 1.217 RESID 467 (L): CA 58.324 58.324 55.853 2.471 RESID 467 (L): CB 43.102 43.102 42.013 1.089 RESID 467 (L): H 6.875 6.875 7.664 -0.789 RESID 468 (D): N 117.722 117.722 118.705 -0.983 RESID 468 (D): HA 4.396 4.396 5.111 -0.715 RESID 468 (D): C 176.521 176.521 176.742 -0.221 RESID 468 (D): CA 52.775 52.775 52.967 -0.192 RESID 468 (D): CB 39.227 39.227 42.471 -3.244 RESID 468 (D): H 7.249 7.249 7.863 -0.614 RESID 469 (Q): N 126.239 126.239 125.011 1.228 RESID 469 (Q): HA 3.982 3.982 4.096 -0.114 RESID 469 (Q): C 177.062 177.062 177.058 0.004 RESID 469 (Q): CA 58.840 58.840 58.526 0.314 RESID 469 (Q): CB 29.979 29.979 28.947 1.032 RESID 469 (Q): H 7.583 7.583 8.709 -1.126 RESID 470 (N): N 113.087 113.087 115.021 -1.934 RESID 470 (N): HA 4.755 4.755 4.712 0.043 RESID 470 (N): C 174.624 174.624 174.112 0.512 RESID 470 (N): CA 51.775 51.775 53.707 -1.932 RESID 470 (N): CB 36.942 36.942 38.675 -1.733 RESID 470 (N): H 8.004 8.004 8.012 -0.008 RESID 471 (Q): N 114.386 114.386 114.961 -0.575 RESID 471 (Q): HA 3.896 3.896 4.018 -0.122 RESID 471 (Q): C 175.183 175.183 175.167 0.016 RESID 471 (Q): CA 57.343 57.343 56.854 0.489 RESID 471 (Q): CB 26.442 26.442 26.244 0.198 RESID 471 (Q): H 7.717 7.717 7.800 -0.083 RESID 472 (D): N 117.891 117.891 118.896 -1.005 RESID 472 (D): HA 4.707 4.707 4.522 0.185 RESID 472 (D): C 178.119 178.119 176.793 1.326 RESID 472 (D): CA 53.076 53.076 54.862 -1.786 RESID 472 (D): CB 40.766 40.766 40.825 -0.059 RESID 472 (D): H 8.307 8.307 8.083 0.224 RESID 473 (G): N 111.934 111.934 106.082 5.852 RESID 473 (G): C 173.396 173.396 173.310 0.086 RESID 473 (G): CA 45.965 45.965 45.559 0.406 RESID 473 (G): H 10.246 10.246 8.400 1.846 RESID 474 (C): N 115.791 115.791 118.126 -2.335 RESID 474 (C): HA 5.217 5.217 4.779 0.438 RESID 474 (C): C 173.223 173.223 173.156 0.067 RESID 474 (C): CA 56.418 56.418 55.875 0.543 RESID 474 (C): CB 32.139 32.139 29.289 2.850 RESID 474 (C): H 8.053 8.053 7.591 0.462 RESID 475 (I): N 126.777 126.777 127.789 -1.012 RESID 475 (I): HA 4.920 4.920 4.262 0.658 RESID 475 (I): C 175.966 175.966 175.274 0.692 RESID 475 (I): CA 60.210 60.210 60.402 -0.192 RESID 475 (I): CB 39.402 39.402 38.138 1.264 RESID 475 (I): H 9.786 9.786 8.352 1.434 RESID 476 (S): N 124.637 124.637 121.216 3.421 RESID 476 (S): HA 5.031 5.031 4.943 0.088 RESID 476 (S): C 175.478 175.478 175.612 -0.134 RESID 476 (S): CA 56.304 56.304 55.878 0.426 RESID 476 (S): CB 66.365 66.365 65.743 0.622 RESID 476 (S): H 9.311 9.311 8.707 0.604 RESID 477 (R): N 122.760 122.760 124.405 -1.645 RESID 477 (R): HA 3.571 3.571 3.869 -0.298 RESID 477 (R): C 178.251 178.251 178.207 0.044 RESID 477 (R): CA 60.543 60.543 60.896 -0.353 RESID 477 (R): CB 29.754 29.754 30.279 -0.525 RESID 477 (R): H 9.160 9.160 9.181 -0.021 RESID 478 (E): N 117.298 117.298 117.096 0.202 RESID 478 (E): HA 3.956 3.956 4.076 -0.120 RESID 478 (E): C 180.022 180.022 179.047 0.975 RESID 478 (E): CA 60.330 60.330 59.238 1.092 RESID 478 (E): CB 29.259 29.259 29.246 0.013 RESID 478 (E): H 8.814 8.814 8.575 0.239 RESID 479 (E): N 120.294 120.294 119.778 0.516 RESID 479 (E): HA 4.096 4.096 4.134 -0.038 RESID 479 (E): C 179.973 179.973 178.768 1.205 RESID 479 (E): CA 58.931 58.931 58.861 0.070 RESID 479 (E): CB 29.504 29.504 29.522 -0.018 RESID 479 (E): H 7.914 7.914 7.904 0.010 RESID 480 (M): N 121.696 121.696 119.668 2.028 RESID 480 (M): HA 4.059 4.059 4.210 -0.151 RESID 480 (M): C 177.383 177.383 178.824 -1.441 RESID 480 (M): CA 59.972 59.972 58.411 1.561 RESID 480 (M): CB 32.724 32.724 32.816 -0.092 RESID 480 (M): H 8.380 8.380 8.175 0.205 RESID 481 (V): N 119.893 119.893 118.896 0.997 RESID 481 (V): HA 3.601 3.601 3.828 -0.227 RESID 481 (V): C 177.582 177.582 178.174 -0.592 RESID 481 (V): CA 67.684 67.684 66.160 1.524 RESID 481 (V): CB 32.296 32.296 30.661 1.635 RESID 481 (V): H 8.826 8.826 8.730 0.096 RESID 482 (S): N 112.628 112.628 115.964 -3.336 RESID 482 (S): HA 4.155 4.155 4.147 0.008 RESID 482 (S): C 176.886 176.886 176.957 -0.071 RESID 482 (S): CA 61.962 61.962 61.462 0.500 RESID 482 (S): CB 63.190 63.190 63.011 0.179 RESID 482 (S): H 8.199 8.199 7.887 0.312 RESID 483 (Y): N 120.666 120.666 122.014 -1.348 RESID 483 (Y): HA 4.109 4.109 4.169 -0.060 RESID 483 (Y): C 178.024 178.024 177.090 0.934 RESID 483 (Y): CA 61.735 61.735 61.732 0.003 RESID 483 (Y): CB 38.432 38.432 38.435 -0.003 RESID 483 (Y): H 7.967 7.967 8.041 -0.074 RESID 484 (F): N 119.814 119.814 118.467 1.347 RESID 484 (F): HA 4.123 4.123 4.319 -0.196 RESID 484 (F): C 178.276 178.276 177.167 1.109 RESID 484 (F): CA 61.529 61.529 61.852 -0.323 RESID 484 (F): CB 39.357 39.357 39.367 -0.010 RESID 484 (F): H 8.286 8.286 7.786 0.500 RESID 485 (L): N 119.328 119.328 117.688 1.640 RESID 485 (L): HA 4.131 4.131 4.267 -0.136 RESID 485 (L): C 179.345 179.345 178.688 0.657 RESID 485 (L): CA 57.992 57.992 56.749 1.243 RESID 485 (L): CB 42.326 42.326 42.110 0.216 RESID 485 (L): H 8.545 8.545 8.444 0.101 RESID 486 (R): N 117.497 117.497 119.984 -2.487 RESID 486 (R): HA 4.339 4.339 4.125 0.214 RESID 486 (R): C 177.754 177.754 177.391 0.363 RESID 486 (R): CA 57.847 57.847 58.273 -0.426 RESID 486 (R): CB 30.408 30.408 30.428 -0.020 RESID 486 (R): H 7.874 7.874 7.974 -0.100 RESID 487 (S): N 114.803 114.803 113.299 1.504 RESID 487 (S): HA 4.483 4.483 4.431 0.052 RESID 487 (S): CA 58.424 58.424 59.133 -0.709 RESID 487 (S): CB 63.587 63.587 63.111 0.476 RESID 487 (S): H 7.709 7.709 7.721 -0.012 RESID 489 (S): HA 4.403 4.403 4.647 -0.244 RESID 489 (S): C 175.352 175.352 174.087 1.265 RESID 489 (S): CA 59.994 59.994 58.160 1.834 RESID 489 (S): CB 63.674 63.674 63.819 -0.145 RESID 490 (V): N 119.206 119.206 122.478 -3.272 RESID 490 (V): HA 4.135 4.135 4.316 -0.181 RESID 490 (V): C 176.712 176.712 175.492 1.220 RESID 490 (V): CA 63.171 63.171 62.591 0.580 RESID 490 (V): CB 32.586 32.586 32.267 0.319 RESID 490 (V): H 7.712 7.712 8.583 -0.871 RESID 491 (L): N 121.134 121.134 126.072 -4.938 RESID 491 (L): HA 4.265 4.265 4.720 -0.455 RESID 491 (L): C 177.854 177.854 177.919 -0.065 RESID 491 (L): CA 55.741 55.741 55.861 -0.120 RESID 491 (L): CB 42.369 42.369 42.379 -0.010 RESID 491 (L): H 7.884 7.884 8.369 -0.485 RESID 492 (G): N 107.992 107.992 106.196 1.796 RESID 492 (G): C 175.077 175.077 174.161 0.916 RESID 492 (G): CA 46.322 46.322 45.228 1.094 RESID 492 (G): H 8.060 8.060 8.435 -0.375 RESID 493 (G): N 108.638 108.638 109.855 -1.217 RESID 493 (G): C 174.683 174.683 173.973 0.710 RESID 493 (G): CA 45.897 45.897 44.675 1.222 RESID 493 (G): H 8.232 8.232 8.159 0.073 RESID 494 (R): N 119.640 119.640 122.464 -2.824 RESID 494 (R): HA 4.318 4.318 4.715 -0.397 RESID 494 (R): C 176.335 176.335 176.012 0.323 RESID 494 (R): CA 56.345 56.345 55.545 0.800 RESID 494 (R): CB 30.953 30.953 31.720 -0.767 RESID 494 (R): H 7.967 7.967 8.593 -0.626 RESID 495 (M): N 119.079 119.079 121.758 -2.679 RESID 495 (M): HA 4.392 4.392 4.450 -0.058 RESID 495 (M): C 175.852 175.852 175.680 0.172 RESID 495 (M): CA 55.884 55.884 55.634 0.250 RESID 495 (M): CB 33.333 33.333 33.485 -0.152 RESID 495 (M): H 8.182 8.182 8.831 -0.649 RESID 496 (G): N 108.581 108.581 107.670 0.911 RESID 496 (G): C 172.922 172.922 173.428 -0.506 RESID 496 (G): CA 45.613 45.613 44.263 1.351 RESID 496 (G): H 8.036 8.036 7.625 0.411 N HA C CA CB H RESID 419 (D): 3.487 -0.173 1.206 1.144 -2.004 0.275 RESID 420 (Q): -0.967 0.210 -0.692 -2.295 0.220 -0.540 RESID 421 (A): 0.631 0.193 -0.095 -0.410 0.508 -0.271 RESID 422 (L): -0.803 0.238 -0.222 -1.024 0.076 -0.045 RESID 423 (V): 3.033 0.047 -0.651 -1.000 0.444 -0.636 RESID 424 (V): -1.754 0.102 -0.230 -0.808 0.431 -0.019 RESID 425 (E): 0.910 0.165 -0.006 0.706 0.124 0.170 RESID 426 (H): -1.150 0.023 0.360 -0.366 0.205 0.244 RESID 427 (I): 0.705 0.156 0.410 -0.463 -0.398 -0.429 RESID 428 (E): 0.996 0.035 0.470 1.047 0.398 0.949 RESID 429 (K): 0.708 0.054 0.470 0.563 0.140 0.156 RESID 430 (M): 2.702 -0.016 0.415 1.085 0.762 0.368 RESID 431 (V): 1.964 -0.243 -0.627 0.647 0.683 0.823 RESID 432 (E): 1.523 -0.016 -0.132 0.667 0.268 0.331 RESID 433 (S): -1.450 -0.005 -0.195 0.087 -0.090 -0.080 RESID 434 (V): 1.767 0.105 0.584 0.414 -0.121 0.234 RESID 435 (F): -0.625 -0.313 0.515 0.788 -0.683 0.446 RESID 436 (R): 2.167 -0.015 0.903 1.306 -0.036 0.539 RESID 437 (N): -4.839 -0.027 -0.647 -0.696 1.814 -0.316 RESID 438 (F): -0.229 0.419 0.153 -0.794 0.673 0.284 RESID 439 (D): -1.082 0.128 1.012 -0.562 -0.906 0.379 RESID 440 (V): 2.673 -0.076 0.648 0.642 0.776 -0.118 RESID 441 (D): -3.860 0.012 0.869 -1.590 -1.117 0.178 RESID 442 (G): -0.336 ----- 0.166 1.876 ----- 0.093 RESID 443 (D): 0.226 -0.028 1.499 -0.950 -0.791 0.285 RESID 444 (G): 6.565 ----- -0.218 0.390 ----- 2.420 RESID 445 (H): 1.657 0.603 0.188 1.824 1.336 1.135 RESID 446 (I): 4.876 1.115 -0.207 -3.243 -1.126 1.506 RESID 447 (S): 6.361 0.140 -0.169 1.038 1.093 1.257 RESID 448 (Q): -6.035 -0.645 0.973 1.347 -0.489 0.012 RESID 449 (E): -0.049 -0.036 0.991 0.674 0.776 0.015 RESID 450 (E): 0.423 0.076 0.581 -0.719 0.680 -0.523 RESID 451 (F): -0.218 -0.410 -2.159 -0.382 0.236 0.334 RESID 452 (Q): -3.306 -0.337 -0.328 -0.666 -0.247 -0.401 RESID 453 (I): -1.479 -0.075 0.428 0.776 0.364 -0.773 RESID 454 (I): 0.646 -0.846 -0.150 -0.161 -0.050 -0.922 RESID 455 (R): -0.060 -0.269 -1.252 -0.742 -0.506 0.067 RESID 456 (G): -0.270 ----- ----- 0.076 ----- -0.411 RESID 457 (N): -0.399 -0.198 -0.433 0.987 0.711 -0.413 RESID 458 (F): -0.861 -0.231 ----- -0.295 -0.337 0.009 RESID 459 (P): ----- 0.175 0.242 0.683 -0.094 ----- RESID 460 (Y): -3.380 -0.095 0.654 -0.696 -0.673 -1.105 RESID 461 (L): 1.871 -0.077 -0.868 0.879 -0.286 0.027 RESID 462 (S): -2.208 0.027 -2.837 0.141 -0.079 -1.210 RESID 463 (A): -3.313 -0.108 -0.827 0.406 -0.386 -0.747 RESID 464 (F): 1.189 -1.110 0.003 0.335 1.647 -0.196 RESID 465 (G): -1.145 ----- -0.581 -0.100 ----- 0.127 RESID 466 (D): -3.336 -0.303 -0.968 -0.164 -1.197 -0.238 RESID 467 (L): 3.514 -0.140 1.217 2.471 1.089 -0.789 RESID 468 (D): -0.983 -0.715 -0.221 -0.192 -3.244 -0.614 RESID 469 (Q): 1.228 -0.114 0.004 0.314 1.032 -1.126 RESID 470 (N): -1.934 0.043 0.512 -1.932 -1.733 -0.008 RESID 471 (Q): -0.575 -0.122 0.016 0.489 0.198 -0.083 RESID 472 (D): -1.005 0.185 1.326 -1.786 -0.059 0.224 RESID 473 (G): 5.852 ----- 0.086 0.406 ----- 1.846 RESID 474 (C): -2.335 0.438 0.067 0.543 2.850 0.462 RESID 475 (I): -1.012 0.658 0.692 -0.192 1.264 1.434 RESID 476 (S): 3.421 0.088 -0.134 0.426 0.622 0.604 RESID 477 (R): -1.645 -0.298 0.044 -0.353 -0.525 -0.021 RESID 478 (E): 0.202 -0.120 0.975 1.092 0.013 0.239 RESID 479 (E): 0.516 -0.038 1.205 0.070 -0.018 0.010 RESID 480 (M): 2.028 -0.151 -1.441 1.561 -0.092 0.205 RESID 481 (V): 0.997 -0.227 -0.592 1.524 1.635 0.096 RESID 482 (S): -3.336 0.008 -0.071 0.500 0.179 0.312 RESID 483 (Y): -1.348 -0.060 0.934 0.003 -0.003 -0.074 RESID 484 (F): 1.347 -0.196 1.109 -0.323 -0.010 0.500 RESID 485 (L): 1.640 -0.136 0.657 1.243 0.216 0.101 RESID 486 (R): -2.487 0.214 0.363 -0.426 -0.020 -0.100 RESID 487 (S): 1.504 0.052 ----- -0.709 0.476 -0.012 RESID 489 (S): ----- -0.244 1.265 1.834 -0.145 ----- RESID 490 (V): -3.272 -0.181 1.220 0.580 0.319 -0.871 RESID 491 (L): -4.938 -0.455 -0.065 -0.120 -0.010 -0.485 RESID 492 (G): 1.796 ----- 0.916 1.094 ----- -0.375 RESID 493 (G): -1.217 ----- 0.710 1.222 ----- 0.073 RESID 494 (R): -2.824 -0.397 0.323 0.800 -0.767 -0.626 RESID 495 (M): -2.679 -0.058 0.172 0.250 -0.152 -0.649 RESID 496 (G): 0.911 ----- -0.506 1.351 ----- 0.411 DATA CS_STAT_INFO N RMS: 2.492 ppm Count: 76 Average Difference: 0.014 +/- 2.508 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 86 Average Difference: 0.031 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.812 ppm Count: 75 Average Difference: -0.155 +/- 0.803 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 78 Average Difference: -0.186 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 70 Average Difference: -0.075 +/- 0.894 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 76 Average Difference: -0.048 +/- 0.648 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 418 (L): N 123.052 123.052 123.864 -0.812 RESID 418 (L): HA 4.333 4.333 4.591 -0.258 RESID 418 (L): C 176.986 176.986 176.606 0.380 RESID 418 (L): CA 55.626 55.626 55.896 -0.270 RESID 418 (L): CB 42.555 42.555 42.949 -0.394 RESID 418 (L): H 8.269 8.269 8.439 -0.170 RESID 419 (D): N 121.376 121.376 120.718 0.658 RESID 419 (D): HA 4.548 4.548 4.776 -0.228 RESID 419 (D): C 176.934 176.934 177.315 -0.381 RESID 419 (D): CA 54.872 54.872 54.050 0.822 RESID 419 (D): CB 41.483 41.483 40.794 0.690 RESID 419 (D): H 8.158 8.158 8.474 -0.316 RESID 420 (Q): N 121.820 121.820 120.453 1.367 RESID 420 (Q): HA 4.176 4.176 3.907 0.269 RESID 420 (Q): C 176.695 176.695 177.420 -0.725 RESID 420 (Q): CA 57.549 57.549 59.438 -1.889 RESID 420 (Q): CB 29.019 29.019 28.658 0.361 RESID 420 (Q): H 8.341 8.341 8.369 -0.028 RESID 421 (A): N 122.263 122.263 120.726 1.537 RESID 421 (A): HA 4.196 4.196 4.019 0.177 RESID 421 (A): C 179.531 179.531 179.208 0.323 RESID 421 (A): CA 54.440 54.440 54.993 -0.553 RESID 421 (A): CB 18.732 18.732 18.152 0.580 RESID 421 (A): H 8.261 8.261 8.513 -0.252 RESID 422 (L): N 119.093 119.093 119.321 -0.228 RESID 422 (L): HA 4.256 4.256 4.013 0.243 RESID 422 (L): C 178.676 178.676 178.985 -0.309 RESID 422 (L): CA 56.796 56.796 57.616 -0.820 RESID 422 (L): CB 42.181 42.181 42.342 -0.161 RESID 422 (L): H 7.864 7.864 7.815 0.049 RESID 423 (V): N 120.494 120.494 117.478 3.016 RESID 423 (V): HA 3.833 3.833 3.864 -0.031 RESID 423 (V): C 177.630 177.630 178.325 -0.695 RESID 423 (V): CA 65.389 65.389 66.382 -0.993 RESID 423 (V): CB 32.144 32.144 31.623 0.520 RESID 423 (V): H 7.737 7.737 8.592 -0.855 RESID 424 (V): N 120.316 120.316 121.965 -1.649 RESID 424 (V): HA 3.608 3.608 3.545 0.063 RESID 424 (V): C 177.370 177.370 177.658 -0.288 RESID 424 (V): CA 66.814 66.814 67.747 -0.933 RESID 424 (V): CB 31.918 31.918 31.477 0.440 RESID 424 (V): H 8.046 8.046 8.010 0.036 RESID 425 (E): N 119.932 119.932 119.166 0.766 RESID 425 (E): HA 4.132 4.132 3.999 0.133 RESID 425 (E): C 178.750 178.750 178.838 -0.088 RESID 425 (E): CA 59.845 59.845 59.217 0.628 RESID 425 (E): CB 29.765 29.765 29.715 0.050 RESID 425 (E): H 8.067 8.067 7.892 0.175 RESID 426 (H): N 118.098 118.098 119.311 -1.213 RESID 426 (H): HA 4.399 4.399 4.421 -0.022 RESID 426 (H): C 178.250 178.250 177.981 0.269 RESID 426 (H): CA 59.312 59.312 59.731 -0.419 RESID 426 (H): CB 30.588 30.588 30.435 0.153 RESID 426 (H): H 8.001 8.001 7.784 0.217 RESID 427 (I): N 121.021 121.021 120.415 0.606 RESID 427 (I): HA 3.598 3.598 3.661 -0.063 RESID 427 (I): C 177.783 177.783 177.442 0.341 RESID 427 (I): CA 65.077 65.077 65.674 -0.597 RESID 427 (I): CB 37.551 37.551 37.918 -0.367 RESID 427 (I): H 8.253 8.253 8.784 -0.531 RESID 428 (E): N 120.313 120.313 119.286 1.027 RESID 428 (E): HA 3.825 3.825 3.786 0.039 RESID 428 (E): C 179.643 179.643 179.223 0.420 RESID 428 (E): CA 60.849 60.849 59.824 1.025 RESID 428 (E): CB 29.625 29.625 29.226 0.399 RESID 428 (E): H 8.875 8.875 7.938 0.937 RESID 429 (K): N 118.914 118.914 118.273 0.641 RESID 429 (K): HA 4.106 4.106 4.090 0.016 RESID 429 (K): C 179.481 179.481 179.100 0.381 RESID 429 (K): CA 59.398 59.398 58.940 0.458 RESID 429 (K): CB 32.418 32.418 32.317 0.101 RESID 429 (K): H 7.935 7.935 7.828 0.107 RESID 430 (M): N 122.087 122.087 119.659 2.428 RESID 430 (M): HA 4.169 4.169 4.275 -0.106 RESID 430 (M): C 178.777 178.777 178.506 0.271 RESID 430 (M): CA 58.973 58.973 58.022 0.951 RESID 430 (M): CB 32.650 32.650 32.222 0.428 RESID 430 (M): H 8.064 8.064 7.879 0.185 RESID 431 (V): N 120.613 120.613 118.649 1.964 RESID 431 (V): HA 3.627 3.627 3.878 -0.251 RESID 431 (V): C 177.704 177.704 178.606 -0.902 RESID 431 (V): CA 67.710 67.710 66.632 1.078 RESID 431 (V): CB 31.377 31.377 30.164 1.213 RESID 431 (V): H 8.811 8.811 8.415 0.396 RESID 432 (E): N 120.627 120.627 119.843 0.784 RESID 432 (E): HA 4.101 4.101 4.176 -0.075 RESID 432 (E): C 179.062 179.062 179.240 -0.178 RESID 432 (E): CA 59.981 59.981 59.282 0.699 RESID 432 (E): CB 29.408 29.408 29.096 0.312 RESID 432 (E): H 8.360 8.360 8.147 0.213 RESID 433 (S): N 114.525 114.525 115.910 -1.385 RESID 433 (S): HA 4.273 4.273 4.303 -0.030 RESID 433 (S): C 176.749 176.749 176.673 0.076 RESID 433 (S): CA 61.815 61.815 61.694 0.121 RESID 433 (S): CB 63.063 63.063 63.072 -0.009 RESID 433 (S): H 7.844 7.844 7.967 -0.123 RESID 434 (V): N 123.281 123.281 121.699 1.582 RESID 434 (V): HA 4.004 4.004 3.878 0.126 RESID 434 (V): C 178.399 178.399 177.706 0.693 RESID 434 (V): CA 66.853 66.853 66.665 0.188 RESID 434 (V): CB 31.652 31.652 31.714 -0.062 RESID 434 (V): H 8.386 8.386 8.128 0.258 RESID 435 (F): N 120.256 120.256 121.206 -0.950 RESID 435 (F): HA 3.906 3.906 4.299 -0.393 RESID 435 (F): C 178.180 178.180 177.615 0.565 RESID 435 (F): CA 63.014 63.014 61.304 1.710 RESID 435 (F): CB 38.578 38.578 39.245 -0.667 RESID 435 (F): H 8.798 8.798 8.309 0.489 RESID 436 (R): N 118.644 118.644 116.262 2.382 RESID 436 (R): HA 4.130 4.130 4.051 0.079 RESID 436 (R): C 178.226 178.226 177.250 0.976 RESID 436 (R): CA 59.390 59.390 58.124 1.266 RESID 436 (R): CB 30.363 30.363 30.405 -0.042 RESID 436 (R): H 8.594 8.594 7.994 0.600 RESID 437 (N): N 112.869 112.869 117.450 -4.581 RESID 437 (N): HA 4.446 4.446 4.453 -0.007 RESID 437 (N): C 176.548 176.548 177.185 -0.637 RESID 437 (N): CA 55.250 55.250 55.898 -0.648 RESID 437 (N): CB 40.323 40.323 38.532 1.791 RESID 437 (N): H 7.674 7.674 7.954 -0.280 RESID 438 (F): N 113.891 113.891 113.646 0.245 RESID 438 (F): HA 4.830 4.830 4.405 0.425 RESID 438 (F): C 175.581 175.581 175.440 0.141 RESID 438 (F): CA 58.737 58.737 58.892 -0.155 RESID 438 (F): CB 40.337 40.337 39.686 0.651 RESID 438 (F): H 8.279 8.279 7.968 0.311 RESID 439 (D): N 119.572 119.572 119.964 -0.392 RESID 439 (D): HA 4.943 4.943 4.920 0.023 RESID 439 (D): C 178.012 178.012 177.282 0.730 RESID 439 (D): CA 52.995 52.995 52.616 0.379 RESID 439 (D): CB 39.095 39.095 40.403 -1.308 RESID 439 (D): H 7.927 7.927 7.381 0.546 RESID 440 (V): N 123.541 123.541 121.547 1.994 RESID 440 (V): HA 3.764 3.764 3.953 -0.189 RESID 440 (V): C 177.624 177.624 175.828 1.796 RESID 440 (V): CA 65.458 65.458 63.591 1.867 RESID 440 (V): CB 32.290 32.290 31.913 0.377 RESID 440 (V): H 7.760 7.760 7.898 -0.138 RESID 441 (D): N 116.029 116.029 120.336 -4.307 RESID 441 (D): HA 4.650 4.650 4.604 0.046 RESID 441 (D): C 177.949 177.949 176.439 1.510 RESID 441 (D): CA 53.166 53.166 53.713 -0.547 RESID 441 (D): CB 39.954 39.954 41.167 -1.213 RESID 441 (D): H 8.119 8.119 7.827 0.292 RESID 442 (G): N 108.461 108.461 107.094 1.367 RESID 442 (G): C 175.001 175.001 174.403 0.598 RESID 442 (G): CA 47.435 47.435 45.760 1.675 RESID 442 (G): H 7.617 7.617 7.705 -0.088 RESID 443 (D): N 119.849 119.849 119.624 0.225 RESID 443 (D): HA 4.552 4.552 4.732 -0.180 RESID 443 (D): C 178.123 178.123 176.441 1.682 RESID 443 (D): CA 53.957 53.957 53.554 0.403 RESID 443 (D): CB 40.451 40.451 41.313 -0.862 RESID 443 (D): H 8.314 8.314 7.908 0.406 RESID 444 (G): N 113.680 113.680 107.367 6.313 RESID 444 (G): C 172.960 172.960 173.358 -0.398 RESID 444 (G): CA 46.102 46.102 45.745 0.358 RESID 444 (G): H 10.451 10.451 8.849 1.602 RESID 445 (H): N 116.367 116.367 114.773 1.594 RESID 445 (H): HA 5.338 5.338 4.938 0.400 RESID 445 (H): C 173.475 173.475 173.873 -0.398 RESID 445 (H): CA 54.563 54.563 52.701 1.862 RESID 445 (H): CB 33.661 33.661 32.554 1.107 RESID 445 (H): H 8.293 8.293 7.087 1.206 RESID 446 (I): N 125.452 125.452 121.616 3.836 RESID 446 (I): HA 5.311 5.311 4.134 1.177 RESID 446 (I): C 176.057 176.057 176.282 -0.225 RESID 446 (I): CA 57.605 57.605 60.958 -3.353 RESID 446 (I): CB 37.170 37.170 38.630 -1.460 RESID 446 (I): H 9.567 9.567 8.122 1.445 RESID 447 (S): N 126.253 126.253 121.625 4.628 RESID 447 (S): HA 4.968 4.968 4.894 0.074 RESID 447 (S): C 175.548 175.548 175.888 -0.340 RESID 447 (S): CA 57.003 57.003 56.568 0.435 RESID 447 (S): CB 66.155 66.155 66.522 -0.367 RESID 447 (S): H 9.701 9.701 8.095 1.606 RESID 448 (Q): N 120.740 120.740 123.624 -2.884 RESID 448 (Q): HA 3.493 3.493 3.968 -0.475 RESID 448 (Q): C 178.768 178.768 177.971 0.797 RESID 448 (Q): CA 60.576 60.576 59.150 1.426 RESID 448 (Q): CB 27.836 27.836 28.062 -0.226 RESID 448 (Q): H 9.091 9.091 9.069 0.022 RESID 449 (E): N 119.449 119.449 119.431 0.018 RESID 449 (E): HA 4.066 4.066 4.256 -0.190 RESID 449 (E): C 179.987 179.987 179.106 0.881 RESID 449 (E): CA 60.213 60.213 59.530 0.683 RESID 449 (E): CB 29.779 29.779 29.277 0.502 RESID 449 (E): H 8.628 8.628 8.702 -0.074 RESID 450 (E): N 120.215 120.215 120.192 0.023 RESID 450 (E): HA 4.216 4.216 4.049 0.167 RESID 450 (E): C 179.625 179.625 179.049 0.576 RESID 450 (E): CA 58.694 58.694 59.213 -0.519 RESID 450 (E): CB 30.049 30.049 29.672 0.377 RESID 450 (E): H 7.858 7.858 7.525 0.333 RESID 451 (F): N 119.867 119.867 119.880 -0.013 RESID 451 (F): HA 4.012 4.012 4.268 -0.256 RESID 451 (F): C 176.215 176.215 177.990 -1.775 RESID 451 (F): CA 61.206 61.206 61.517 -0.311 RESID 451 (F): CB 39.671 39.671 39.328 0.343 RESID 451 (F): H 9.079 9.079 8.233 0.846 RESID 452 (Q): N 116.266 116.266 119.660 -3.394 RESID 452 (Q): HA 3.902 3.902 4.152 -0.250 RESID 452 (Q): C 178.542 178.542 178.666 -0.124 RESID 452 (Q): CA 58.690 58.690 59.593 -0.903 RESID 452 (Q): CB 28.413 28.413 28.843 -0.430 RESID 452 (Q): H 7.774 7.774 8.126 -0.352 RESID 453 (I): N 117.601 117.601 119.368 -1.767 RESID 453 (I): HA 3.851 3.851 3.812 0.039 RESID 453 (I): C 178.934 178.934 178.307 0.627 RESID 453 (I): CA 63.157 63.157 64.983 -1.826 RESID 453 (I): CB 37.520 37.520 37.844 -0.324 RESID 453 (I): H 7.149 7.149 7.811 -0.662 RESID 454 (I): N 121.456 121.456 120.474 0.982 RESID 454 (I): HA 2.730 2.730 3.661 -0.931 RESID 454 (I): C 177.854 177.854 177.615 0.239 RESID 454 (I): CA 65.428 65.428 65.564 -0.136 RESID 454 (I): CB 37.377 37.377 37.574 -0.197 RESID 454 (I): H 7.249 7.249 8.156 -0.907 RESID 455 (R): N 119.085 119.085 119.470 -0.385 RESID 455 (R): HA 3.704 3.704 3.947 -0.243 RESID 455 (R): C 177.365 177.365 178.470 -1.105 RESID 455 (R): CA 58.679 58.679 59.030 -0.351 RESID 455 (R): CB 29.675 29.675 29.383 0.292 RESID 455 (R): H 8.040 8.040 8.005 0.035 RESID 456 (G): N 104.656 104.656 106.366 -1.710 RESID 456 (G): CA 46.368 46.368 46.062 0.306 RESID 456 (G): H 7.478 7.478 7.979 -0.501 RESID 457 (N): N 117.474 117.474 118.247 -0.773 RESID 457 (N): HA 4.470 4.470 4.662 -0.192 RESID 457 (N): C 174.085 174.085 174.744 -0.659 RESID 457 (N): CA 54.623 54.623 53.865 0.758 RESID 457 (N): CB 40.800 40.800 39.475 1.325 RESID 457 (N): H 7.397 7.397 7.800 -0.403 RESID 458 (F): N 118.615 118.615 118.991 -0.376 RESID 458 (F): HA 4.809 4.809 5.012 -0.203 RESID 458 (F): CA 54.556 54.556 54.847 -0.291 RESID 458 (F): CB 39.483 39.483 39.630 -0.147 RESID 458 (F): H 7.810 7.810 8.060 -0.250 RESID 459 (P): HA 4.551 4.551 4.323 0.228 RESID 459 (P): C 176.134 176.134 176.094 0.040 RESID 459 (P): CA 64.625 64.625 64.078 0.547 RESID 459 (P): CB 31.824 31.824 31.962 -0.138 RESID 460 (Y): N 113.525 113.525 116.984 -3.459 RESID 460 (Y): HA 4.617 4.617 4.691 -0.074 RESID 460 (Y): C 176.048 176.048 175.288 0.760 RESID 460 (Y): CA 56.262 56.262 56.870 -0.608 RESID 460 (Y): CB 37.382 37.382 37.830 -0.447 RESID 460 (Y): H 6.927 6.927 8.024 -1.097 RESID 461 (L): N 122.870 122.870 120.856 2.014 RESID 461 (L): HA 4.396 4.396 4.507 -0.111 RESID 461 (L): C 176.439 176.439 177.083 -0.644 RESID 461 (L): CA 55.408 55.408 54.611 0.798 RESID 461 (L): CB 42.761 42.761 43.192 -0.431 RESID 461 (L): H 7.498 7.498 7.460 0.038 RESID 462 (S): N 115.461 115.461 118.789 -3.328 RESID 462 (S): HA 4.450 4.450 4.470 -0.020 RESID 462 (S): C 171.432 171.432 173.565 -2.133 RESID 462 (S): CA 58.636 58.636 58.235 0.401 RESID 462 (S): CB 63.835 63.835 64.108 -0.273 RESID 462 (S): H 7.243 7.243 8.283 -1.040 RESID 463 (A): N 119.647 119.647 122.718 -3.071 RESID 463 (A): HA 4.394 4.394 4.442 -0.048 RESID 463 (A): C 177.154 177.154 178.128 -0.974 RESID 463 (A): CA 51.871 51.871 51.652 0.219 RESID 463 (A): CB 20.194 20.194 20.443 -0.249 RESID 463 (A): H 7.754 7.754 8.279 -0.525 RESID 464 (F): N 122.886 122.886 121.421 1.465 RESID 464 (F): HA 2.783 2.783 4.008 -1.225 RESID 464 (F): C 177.569 177.569 177.654 -0.085 RESID 464 (F): CA 62.131 62.131 61.929 0.202 RESID 464 (F): CB 40.165 40.165 38.375 1.790 RESID 464 (F): H 8.705 8.705 8.888 -0.183 RESID 465 (G): N 102.737 102.737 103.678 -0.941 RESID 465 (G): C 174.682 174.682 175.176 -0.494 RESID 465 (G): CA 46.454 46.454 46.566 -0.112 RESID 465 (G): H 8.819 8.819 8.684 0.135 RESID 466 (D): N 118.017 118.017 121.096 -3.079 RESID 466 (D): HA 4.396 4.396 4.719 -0.323 RESID 466 (D): C 176.851 176.851 177.423 -0.572 RESID 466 (D): CA 55.876 55.876 56.363 -0.487 RESID 466 (D): CB 40.479 40.479 41.514 -1.035 RESID 466 (D): H 7.380 7.380 7.673 -0.293 RESID 467 (L): N 118.358 118.358 113.218 5.140 RESID 467 (L): HA 4.061 4.061 4.331 -0.270 RESID 467 (L): C 177.993 177.993 176.894 1.099 RESID 467 (L): CA 58.324 58.324 55.798 2.526 RESID 467 (L): CB 43.102 43.102 42.016 1.086 RESID 467 (L): H 6.875 6.875 7.523 -0.648 RESID 468 (D): N 117.722 117.722 117.977 -0.255 RESID 468 (D): HA 4.396 4.396 5.120 -0.724 RESID 468 (D): C 176.521 176.521 176.794 -0.273 RESID 468 (D): CA 52.775 52.775 52.876 -0.101 RESID 468 (D): CB 39.227 39.227 42.745 -3.518 RESID 468 (D): H 7.249 7.249 7.856 -0.607 RESID 469 (Q): N 126.239 126.239 125.174 1.065 RESID 469 (Q): HA 3.982 3.982 4.245 -0.263 RESID 469 (Q): C 177.062 177.062 177.071 -0.009 RESID 469 (Q): CA 58.840 58.840 58.511 0.329 RESID 469 (Q): CB 29.979 29.979 28.989 0.990 RESID 469 (Q): H 7.583 7.583 8.393 -0.810 RESID 470 (N): N 113.087 113.087 114.789 -1.702 RESID 470 (N): HA 4.755 4.755 4.701 0.054 RESID 470 (N): C 174.624 174.624 174.611 0.013 RESID 470 (N): CA 51.775 51.775 53.831 -2.056 RESID 470 (N): CB 36.942 36.942 38.940 -1.998 RESID 470 (N): H 8.004 8.004 7.956 0.048 RESID 471 (Q): N 114.386 114.386 114.975 -0.589 RESID 471 (Q): HA 3.896 3.896 4.000 -0.104 RESID 471 (Q): C 175.183 175.183 175.219 -0.036 RESID 471 (Q): CA 57.343 57.343 56.996 0.347 RESID 471 (Q): CB 26.442 26.442 26.256 0.186 RESID 471 (Q): H 7.717 7.717 7.749 -0.032 RESID 472 (D): N 117.891 117.891 118.630 -0.739 RESID 472 (D): HA 4.707 4.707 4.597 0.110 RESID 472 (D): C 178.119 178.119 176.867 1.252 RESID 472 (D): CA 53.076 53.076 54.381 -1.305 RESID 472 (D): CB 40.766 40.766 40.669 0.097 RESID 472 (D): H 8.307 8.307 8.922 -0.615 RESID 473 (G): N 111.934 111.934 106.384 5.550 RESID 473 (G): C 173.396 173.396 173.066 0.330 RESID 473 (G): CA 45.965 45.965 45.554 0.410 RESID 473 (G): H 10.246 10.246 8.353 1.893 RESID 474 (C): N 115.791 115.791 117.924 -2.133 RESID 474 (C): HA 5.217 5.217 4.764 0.453 RESID 474 (C): C 173.223 173.223 173.209 0.014 RESID 474 (C): CA 56.418 56.418 57.664 -1.246 RESID 474 (C): CB 32.139 32.139 29.659 2.480 RESID 474 (C): H 8.053 8.053 7.443 0.610 RESID 475 (I): N 126.777 126.777 128.575 -1.798 RESID 475 (I): HA 4.920 4.920 4.300 0.620 RESID 475 (I): C 175.966 175.966 175.090 0.876 RESID 475 (I): CA 60.210 60.210 60.579 -0.369 RESID 475 (I): CB 39.402 39.402 40.253 -0.851 RESID 475 (I): H 9.786 9.786 8.430 1.356 RESID 476 (S): N 124.637 124.637 120.467 4.170 RESID 476 (S): HA 5.031 5.031 5.007 0.024 RESID 476 (S): C 175.478 175.478 175.714 -0.236 RESID 476 (S): CA 56.304 56.304 55.735 0.569 RESID 476 (S): CB 66.365 66.365 65.095 1.270 RESID 476 (S): H 9.311 9.311 8.665 0.646 RESID 477 (R): N 122.760 122.760 122.363 0.397 RESID 477 (R): HA 3.571 3.571 3.693 -0.122 RESID 477 (R): C 178.251 178.251 178.271 -0.020 RESID 477 (R): CA 60.543 60.543 60.569 -0.026 RESID 477 (R): CB 29.754 29.754 30.076 -0.322 RESID 477 (R): H 9.160 9.160 9.094 0.066 RESID 478 (E): N 117.298 117.298 117.861 -0.563 RESID 478 (E): HA 3.956 3.956 4.028 -0.072 RESID 478 (E): C 180.022 180.022 178.973 1.049 RESID 478 (E): CA 60.330 60.330 59.409 0.921 RESID 478 (E): CB 29.259 29.259 29.101 0.158 RESID 478 (E): H 8.814 8.814 8.527 0.287 RESID 479 (E): N 120.294 120.294 119.163 1.131 RESID 479 (E): HA 4.096 4.096 4.155 -0.059 RESID 479 (E): C 179.973 179.973 178.926 1.047 RESID 479 (E): CA 58.931 58.931 59.175 -0.244 RESID 479 (E): CB 29.504 29.504 29.383 0.121 RESID 479 (E): H 7.914 7.914 7.491 0.423 RESID 480 (M): N 121.696 121.696 119.094 2.602 RESID 480 (M): HA 4.059 4.059 4.190 -0.131 RESID 480 (M): C 177.383 177.383 178.933 -1.550 RESID 480 (M): CA 59.972 59.972 59.351 0.621 RESID 480 (M): CB 32.724 32.724 33.040 -0.316 RESID 480 (M): H 8.380 8.380 7.890 0.490 RESID 481 (V): N 119.893 119.893 120.129 -0.236 RESID 481 (V): HA 3.601 3.601 3.642 -0.040 RESID 481 (V): C 177.582 177.582 178.121 -0.539 RESID 481 (V): CA 67.684 67.684 67.841 -0.157 RESID 481 (V): CB 32.296 32.296 31.412 0.884 RESID 481 (V): H 8.826 8.826 8.804 0.022 RESID 482 (S): N 112.628 112.628 115.632 -3.004 RESID 482 (S): HA 4.155 4.155 4.168 -0.013 RESID 482 (S): C 176.886 176.886 177.006 -0.120 RESID 482 (S): CA 61.962 61.962 61.849 0.113 RESID 482 (S): CB 63.190 63.190 62.985 0.205 RESID 482 (S): H 8.199 8.199 7.946 0.253 RESID 483 (Y): N 120.666 120.666 122.290 -1.624 RESID 483 (Y): HA 4.109 4.109 4.181 -0.072 RESID 483 (Y): C 178.024 178.024 177.374 0.650 RESID 483 (Y): CA 61.735 61.735 61.727 0.008 RESID 483 (Y): CB 38.432 38.432 38.421 0.011 RESID 483 (Y): H 7.967 7.967 8.146 -0.179 RESID 484 (F): N 119.814 119.814 119.077 0.737 RESID 484 (F): HA 4.123 4.123 4.329 -0.206 RESID 484 (F): C 178.276 178.276 177.008 1.268 RESID 484 (F): CA 61.529 61.529 61.595 -0.066 RESID 484 (F): CB 39.357 39.357 39.504 -0.147 RESID 484 (F): H 8.286 8.286 7.823 0.463 RESID 485 (L): N 119.328 119.328 118.427 0.901 RESID 485 (L): HA 4.131 4.131 4.329 -0.198 RESID 485 (L): C 179.345 179.345 178.383 0.962 RESID 485 (L): CA 57.992 57.992 56.632 1.360 RESID 485 (L): CB 42.326 42.326 42.285 0.041 RESID 485 (L): H 8.545 8.545 8.214 0.331 RESID 486 (R): N 117.497 117.497 119.275 -1.778 RESID 486 (R): HA 4.339 4.339 4.110 0.229 RESID 486 (R): C 177.754 177.754 177.126 0.628 RESID 486 (R): CA 57.847 57.847 58.826 -0.979 RESID 486 (R): CB 30.408 30.408 30.701 -0.293 RESID 486 (R): H 7.874 7.874 8.027 -0.153 RESID 487 (S): N 114.803 114.803 111.841 2.962 RESID 487 (S): HA 4.483 4.483 4.430 0.053 RESID 487 (S): CA 58.424 58.424 57.600 0.824 RESID 487 (S): CB 63.587 63.587 63.522 0.065 RESID 487 (S): H 7.709 7.709 7.647 0.062 RESID 489 (S): HA 4.403 4.403 4.683 -0.280 RESID 489 (S): C 175.352 175.352 174.344 1.008 RESID 489 (S): CA 59.994 59.994 57.800 2.194 RESID 489 (S): CB 63.674 63.674 63.054 0.620 RESID 490 (V): N 119.206 119.206 124.150 -4.944 RESID 490 (V): HA 4.135 4.135 3.848 0.287 RESID 490 (V): C 176.712 176.712 176.798 -0.086 RESID 490 (V): CA 63.171 63.171 65.002 -1.831 RESID 490 (V): CB 32.586 32.586 31.958 0.628 RESID 490 (V): H 7.712 7.712 8.552 -0.840 RESID 491 (L): N 121.134 121.134 119.337 1.797 RESID 491 (L): HA 4.265 4.265 4.349 -0.084 RESID 491 (L): C 177.854 177.854 177.520 0.334 RESID 491 (L): CA 55.741 55.741 55.065 0.676 RESID 491 (L): CB 42.369 42.369 42.751 -0.382 RESID 491 (L): H 7.884 7.884 7.883 0.001 RESID 492 (G): N 107.992 107.992 105.963 2.029 RESID 492 (G): C 175.077 175.077 174.529 0.548 RESID 492 (G): CA 46.322 46.322 44.383 1.939 RESID 492 (G): H 8.060 8.060 7.961 0.099 RESID 493 (G): N 108.638 108.638 108.829 -0.191 RESID 493 (G): C 174.683 174.683 174.150 0.533 RESID 493 (G): CA 45.897 45.897 44.774 1.123 RESID 493 (G): H 8.232 8.232 7.974 0.258 RESID 494 (R): N 119.640 119.640 121.089 -1.449 RESID 494 (R): HA 4.318 4.318 4.444 -0.126 RESID 494 (R): C 176.335 176.335 177.346 -1.011 RESID 494 (R): CA 56.345 56.345 57.122 -0.777 RESID 494 (R): CB 30.953 30.953 30.579 0.374 RESID 494 (R): H 7.967 7.967 8.657 -0.690 RESID 495 (M): N 119.079 119.079 116.671 2.408 RESID 495 (M): HA 4.392 4.392 4.594 -0.202 RESID 495 (M): C 175.852 175.852 177.602 -1.750 RESID 495 (M): CA 55.884 55.884 55.233 0.651 RESID 495 (M): CB 33.333 33.333 33.002 0.331 RESID 495 (M): H 8.182 8.182 8.278 -0.096 RESID 496 (G): N 108.581 108.581 107.069 1.512 RESID 496 (G): C 172.922 172.922 173.314 -0.392 RESID 496 (G): CA 45.613 45.613 44.588 1.025 RESID 496 (G): H 8.036 8.036 8.502 -0.466 N HA C CA CB H RESID 419 (D): 0.658 -0.228 -0.381 0.822 0.690 -0.316 RESID 420 (Q): 1.367 0.269 -0.725 -1.889 0.361 -0.028 RESID 421 (A): 1.537 0.177 0.323 -0.553 0.580 -0.252 RESID 422 (L): -0.228 0.243 -0.309 -0.820 -0.161 0.049 RESID 423 (V): 3.016 -0.031 -0.695 -0.993 0.520 -0.855 RESID 424 (V): -1.649 0.063 -0.288 -0.933 0.440 0.036 RESID 425 (E): 0.766 0.133 -0.088 0.628 0.050 0.175 RESID 426 (H): -1.213 -0.022 0.269 -0.419 0.153 0.217 RESID 427 (I): 0.606 -0.063 0.341 -0.597 -0.367 -0.531 RESID 428 (E): 1.027 0.039 0.420 1.025 0.399 0.937 RESID 429 (K): 0.641 0.016 0.381 0.458 0.101 0.107 RESID 430 (M): 2.428 -0.106 0.271 0.951 0.428 0.185 RESID 431 (V): 1.964 -0.251 -0.902 1.078 1.213 0.396 RESID 432 (E): 0.784 -0.075 -0.178 0.699 0.312 0.213 RESID 433 (S): -1.385 -0.030 0.076 0.121 -0.009 -0.123 RESID 434 (V): 1.582 0.126 0.693 0.188 -0.062 0.258 RESID 435 (F): -0.950 -0.393 0.565 1.710 -0.667 0.489 RESID 436 (R): 2.382 0.079 0.976 1.266 -0.042 0.600 RESID 437 (N): -4.581 -0.007 -0.637 -0.648 1.791 -0.280 RESID 438 (F): 0.245 0.425 0.141 -0.155 0.651 0.311 RESID 439 (D): -0.392 0.023 0.730 0.379 -1.308 0.546 RESID 440 (V): 1.994 -0.189 1.796 1.867 0.377 -0.138 RESID 441 (D): -4.307 0.046 1.510 -0.547 -1.213 0.292 RESID 442 (G): 1.367 ----- 0.598 1.675 ----- -0.088 RESID 443 (D): 0.225 -0.180 1.682 0.403 -0.862 0.406 RESID 444 (G): 6.313 ----- -0.398 0.358 ----- 1.602 RESID 445 (H): 1.594 0.400 -0.398 1.862 1.107 1.206 RESID 446 (I): 3.836 1.177 -0.225 -3.353 -1.460 1.445 RESID 447 (S): 4.628 0.074 -0.340 0.435 -0.367 1.606 RESID 448 (Q): -2.884 -0.475 0.797 1.426 -0.226 0.022 RESID 449 (E): 0.018 -0.190 0.881 0.683 0.502 -0.074 RESID 450 (E): 0.023 0.167 0.576 -0.519 0.377 0.333 RESID 451 (F): -0.013 -0.256 -1.775 -0.311 0.343 0.846 RESID 452 (Q): -3.394 -0.250 -0.124 -0.903 -0.430 -0.352 RESID 453 (I): -1.767 0.039 0.627 -1.826 -0.324 -0.662 RESID 454 (I): 0.982 -0.931 0.239 -0.136 -0.197 -0.907 RESID 455 (R): -0.385 -0.243 -1.105 -0.351 0.292 0.035 RESID 456 (G): -1.710 ----- ----- 0.306 ----- -0.501 RESID 457 (N): -0.773 -0.192 -0.659 0.758 1.325 -0.403 RESID 458 (F): -0.376 -0.203 ----- -0.291 -0.147 -0.250 RESID 459 (P): ----- 0.228 0.040 0.547 -0.138 ----- RESID 460 (Y): -3.459 -0.074 0.760 -0.608 -0.447 -1.097 RESID 461 (L): 2.014 -0.111 -0.644 0.798 -0.431 0.038 RESID 462 (S): -3.328 -0.020 -2.133 0.401 -0.273 -1.040 RESID 463 (A): -3.071 -0.048 -0.974 0.219 -0.249 -0.525 RESID 464 (F): 1.465 -1.225 -0.085 0.202 1.790 -0.183 RESID 465 (G): -0.941 ----- -0.494 -0.112 ----- 0.135 RESID 466 (D): -3.079 -0.323 -0.572 -0.487 -1.035 -0.293 RESID 467 (L): 5.140 -0.270 1.099 2.526 1.086 -0.648 RESID 468 (D): -0.255 -0.724 -0.273 -0.101 -3.518 -0.607 RESID 469 (Q): 1.065 -0.263 -0.009 0.329 0.990 -0.810 RESID 470 (N): -1.702 0.054 0.013 -2.056 -1.998 0.048 RESID 471 (Q): -0.589 -0.104 -0.036 0.347 0.186 -0.032 RESID 472 (D): -0.739 0.110 1.252 -1.305 0.097 -0.615 RESID 473 (G): 5.550 ----- 0.330 0.410 ----- 1.893 RESID 474 (C): -2.133 0.453 0.014 -1.246 2.480 0.610 RESID 475 (I): -1.798 0.620 0.876 -0.369 -0.851 1.356 RESID 476 (S): 4.170 0.024 -0.236 0.569 1.270 0.646 RESID 477 (R): 0.397 -0.122 -0.020 -0.026 -0.322 0.066 RESID 478 (E): -0.563 -0.072 1.049 0.921 0.158 0.287 RESID 479 (E): 1.131 -0.059 1.047 -0.244 0.121 0.423 RESID 480 (M): 2.602 -0.131 -1.550 0.621 -0.316 0.490 RESID 481 (V): -0.236 -0.040 -0.539 -0.157 0.884 0.022 RESID 482 (S): -3.004 -0.013 -0.120 0.113 0.205 0.253 RESID 483 (Y): -1.624 -0.072 0.650 0.008 0.011 -0.179 RESID 484 (F): 0.737 -0.206 1.268 -0.066 -0.147 0.463 RESID 485 (L): 0.901 -0.198 0.962 1.360 0.041 0.331 RESID 486 (R): -1.778 0.229 0.628 -0.979 -0.293 -0.153 RESID 487 (S): 2.962 0.053 ----- 0.824 0.065 0.062 RESID 489 (S): ----- -0.280 1.008 2.194 0.620 ----- RESID 490 (V): -4.944 0.287 -0.086 -1.831 0.628 -0.840 RESID 491 (L): 1.797 -0.084 0.334 0.676 -0.382 0.001 RESID 492 (G): 2.029 ----- 0.548 1.939 ----- 0.099 RESID 493 (G): -0.191 ----- 0.533 1.123 ----- 0.258 RESID 494 (R): -1.449 -0.126 -1.011 -0.777 0.374 -0.690 RESID 495 (M): 2.408 -0.202 -1.750 0.651 0.331 -0.096 RESID 496 (G): 1.512 ----- -0.392 1.025 ----- -0.466 DATA CS_STAT_INFO N RMS: 2.312 ppm Count: 76 Average Difference: -0.186 +/- 2.320 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 86 Average Difference: 0.008 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.792 ppm Count: 75 Average Difference: -0.087 +/- 0.792 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 78 Average Difference: -0.141 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 0.864 ppm Count: 70 Average Difference: -0.067 +/- 0.868 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 76 Average Difference: -0.074 +/- 0.611 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 418 (L): N 123.052 123.052 120.419 2.633 RESID 418 (L): HA 4.333 4.333 4.550 -0.217 RESID 418 (L): C 176.986 176.986 175.559 1.427 RESID 418 (L): CA 55.626 55.626 55.358 0.268 RESID 418 (L): CB 42.555 42.555 43.169 -0.614 RESID 418 (L): H 8.269 8.269 7.729 0.540 RESID 419 (D): N 121.376 121.376 120.262 1.114 RESID 419 (D): HA 4.548 4.548 4.883 -0.335 RESID 419 (D): C 176.934 176.934 176.149 0.785 RESID 419 (D): CA 54.872 54.872 53.323 1.549 RESID 419 (D): CB 41.483 41.483 42.448 -0.965 RESID 419 (D): H 8.158 8.158 8.022 0.136 RESID 420 (Q): N 121.820 121.820 126.684 -4.864 RESID 420 (Q): HA 4.176 4.176 3.839 0.337 RESID 420 (Q): C 176.695 176.695 177.018 -0.323 RESID 420 (Q): CA 57.549 57.549 59.885 -2.336 RESID 420 (Q): CB 29.019 29.019 28.820 0.199 RESID 420 (Q): H 8.341 8.341 8.989 -0.648 RESID 421 (A): N 122.263 122.263 121.508 0.755 RESID 421 (A): HA 4.196 4.196 3.999 0.197 RESID 421 (A): C 179.531 179.531 179.609 -0.078 RESID 421 (A): CA 54.440 54.440 54.914 -0.475 RESID 421 (A): CB 18.732 18.732 18.065 0.667 RESID 421 (A): H 8.261 8.261 8.496 -0.235 RESID 422 (L): N 119.093 119.093 119.980 -0.887 RESID 422 (L): HA 4.256 4.256 4.063 0.193 RESID 422 (L): C 178.676 178.676 178.889 -0.213 RESID 422 (L): CA 56.796 56.796 57.812 -1.016 RESID 422 (L): CB 42.181 42.181 42.046 0.135 RESID 422 (L): H 7.864 7.864 7.932 -0.068 RESID 423 (V): N 120.494 120.494 117.359 3.135 RESID 423 (V): HA 3.833 3.833 3.772 0.061 RESID 423 (V): C 177.630 177.630 178.269 -0.639 RESID 423 (V): CA 65.389 65.389 66.421 -1.032 RESID 423 (V): CB 32.144 32.144 31.533 0.611 RESID 423 (V): H 7.737 7.737 8.230 -0.493 RESID 424 (V): N 120.316 120.316 122.200 -1.884 RESID 424 (V): HA 3.608 3.608 3.518 0.090 RESID 424 (V): C 177.370 177.370 177.654 -0.284 RESID 424 (V): CA 66.814 66.814 67.641 -0.827 RESID 424 (V): CB 31.918 31.918 31.478 0.440 RESID 424 (V): H 8.046 8.046 8.101 -0.055 RESID 425 (E): N 119.932 119.932 119.279 0.653 RESID 425 (E): HA 4.132 4.132 4.002 0.130 RESID 425 (E): C 178.750 178.750 178.860 -0.110 RESID 425 (E): CA 59.845 59.845 58.940 0.905 RESID 425 (E): CB 29.765 29.765 29.657 0.108 RESID 425 (E): H 8.067 8.067 7.938 0.129 RESID 426 (H): N 118.098 118.098 119.563 -1.465 RESID 426 (H): HA 4.399 4.399 4.363 0.036 RESID 426 (H): C 178.250 178.250 177.806 0.444 RESID 426 (H): CA 59.312 59.312 59.855 -0.543 RESID 426 (H): CB 30.588 30.588 30.088 0.500 RESID 426 (H): H 8.001 8.001 7.788 0.213 RESID 427 (I): N 121.021 121.021 120.502 0.519 RESID 427 (I): HA 3.598 3.598 3.584 0.014 RESID 427 (I): C 177.783 177.783 177.475 0.308 RESID 427 (I): CA 65.077 65.077 65.716 -0.639 RESID 427 (I): CB 37.551 37.551 38.039 -0.488 RESID 427 (I): H 8.253 8.253 8.693 -0.440 RESID 428 (E): N 120.313 120.313 119.508 0.805 RESID 428 (E): HA 3.825 3.825 3.802 0.023 RESID 428 (E): C 179.643 179.643 179.173 0.470 RESID 428 (E): CA 60.849 60.849 59.844 1.005 RESID 428 (E): CB 29.625 29.625 29.248 0.377 RESID 428 (E): H 8.875 8.875 7.956 0.919 RESID 429 (K): N 118.914 118.914 118.485 0.429 RESID 429 (K): HA 4.106 4.106 4.040 0.066 RESID 429 (K): C 179.481 179.481 178.954 0.527 RESID 429 (K): CA 59.398 59.398 58.577 0.821 RESID 429 (K): CB 32.418 32.418 32.296 0.122 RESID 429 (K): H 7.935 7.935 7.845 0.090 RESID 430 (M): N 122.087 122.087 120.381 1.706 RESID 430 (M): HA 4.169 4.169 4.134 0.035 RESID 430 (M): C 178.777 178.777 177.821 0.956 RESID 430 (M): CA 58.973 58.973 59.253 -0.280 RESID 430 (M): CB 32.650 32.650 32.633 0.017 RESID 430 (M): H 8.064 8.064 7.648 0.416 RESID 431 (V): N 120.613 120.613 118.370 2.243 RESID 431 (V): HA 3.627 3.627 3.503 0.124 RESID 431 (V): C 177.704 177.704 178.048 -0.344 RESID 431 (V): CA 67.710 67.710 66.311 1.399 RESID 431 (V): CB 31.377 31.377 30.436 0.941 RESID 431 (V): H 8.811 8.811 7.823 0.988 RESID 432 (E): N 120.627 120.627 119.480 1.147 RESID 432 (E): HA 4.101 4.101 4.073 0.028 RESID 432 (E): C 179.062 179.062 178.958 0.104 RESID 432 (E): CA 59.981 59.981 59.304 0.677 RESID 432 (E): CB 29.408 29.408 29.343 0.065 RESID 432 (E): H 8.360 8.360 7.918 0.442 RESID 433 (S): N 114.525 114.525 115.547 -1.022 RESID 433 (S): HA 4.273 4.273 4.277 -0.004 RESID 433 (S): C 176.749 176.749 176.796 -0.047 RESID 433 (S): CA 61.815 61.815 61.719 0.096 RESID 433 (S): CB 63.063 63.063 62.961 0.102 RESID 433 (S): H 7.844 7.844 7.855 -0.011 RESID 434 (V): N 123.281 123.281 121.865 1.416 RESID 434 (V): HA 4.004 4.004 3.978 0.026 RESID 434 (V): C 178.399 178.399 177.531 0.868 RESID 434 (V): CA 66.853 66.853 67.086 -0.233 RESID 434 (V): CB 31.652 31.652 31.950 -0.298 RESID 434 (V): H 8.386 8.386 8.173 0.213 RESID 435 (F): N 120.256 120.256 119.990 0.266 RESID 435 (F): HA 3.906 3.906 4.285 -0.379 RESID 435 (F): C 178.180 178.180 176.243 1.937 RESID 435 (F): CA 63.014 63.014 61.373 1.641 RESID 435 (F): CB 38.578 38.578 39.686 -1.108 RESID 435 (F): H 8.798 8.798 8.273 0.525 RESID 436 (R): N 118.644 118.644 115.991 2.653 RESID 436 (R): HA 4.130 4.130 4.143 -0.013 RESID 436 (R): C 178.226 178.226 177.205 1.021 RESID 436 (R): CA 59.390 59.390 57.697 1.693 RESID 436 (R): CB 30.363 30.363 30.483 -0.120 RESID 436 (R): H 8.594 8.594 8.045 0.549 RESID 437 (N): N 112.869 112.869 117.689 -4.820 RESID 437 (N): HA 4.446 4.446 4.435 0.011 RESID 437 (N): C 176.548 176.548 177.140 -0.592 RESID 437 (N): CA 55.250 55.250 56.343 -1.093 RESID 437 (N): CB 40.323 40.323 38.572 1.751 RESID 437 (N): H 7.674 7.674 7.998 -0.324 RESID 438 (F): N 113.891 113.891 113.176 0.715 RESID 438 (F): HA 4.830 4.830 4.481 0.349 RESID 438 (F): C 175.581 175.581 174.628 0.953 RESID 438 (F): CA 58.737 58.737 58.526 0.211 RESID 438 (F): CB 40.337 40.337 39.205 1.133 RESID 438 (F): H 8.279 8.279 8.072 0.207 RESID 439 (D): N 119.572 119.572 120.419 -0.847 RESID 439 (D): HA 4.943 4.943 5.215 -0.272 RESID 439 (D): C 178.012 178.012 177.368 0.644 RESID 439 (D): CA 52.995 52.995 52.952 0.043 RESID 439 (D): CB 39.095 39.095 40.480 -1.385 RESID 439 (D): H 7.927 7.927 7.345 0.582 RESID 440 (V): N 123.541 123.541 120.344 3.197 RESID 440 (V): HA 3.764 3.764 3.835 -0.071 RESID 440 (V): C 177.624 177.624 176.843 0.781 RESID 440 (V): CA 65.458 65.458 64.621 0.837 RESID 440 (V): CB 32.290 32.290 31.343 0.947 RESID 440 (V): H 7.760 7.760 8.193 -0.433 RESID 441 (D): N 116.029 116.029 118.847 -2.818 RESID 441 (D): HA 4.650 4.650 4.681 -0.031 RESID 441 (D): C 177.949 177.949 177.415 0.534 RESID 441 (D): CA 53.166 53.166 54.412 -1.246 RESID 441 (D): CB 39.954 39.954 40.454 -0.500 RESID 441 (D): H 8.119 8.119 7.804 0.315 RESID 442 (G): N 108.461 108.461 108.884 -0.423 RESID 442 (G): C 175.001 175.001 174.942 0.059 RESID 442 (G): CA 47.435 47.435 46.377 1.058 RESID 442 (G): H 7.617 7.617 7.763 -0.146 RESID 443 (D): N 119.849 119.849 120.386 -0.537 RESID 443 (D): HA 4.552 4.552 4.666 -0.114 RESID 443 (D): C 178.123 178.123 177.862 0.261 RESID 443 (D): CA 53.957 53.957 53.794 0.163 RESID 443 (D): CB 40.451 40.451 41.239 -0.788 RESID 443 (D): H 8.314 8.314 7.934 0.380 RESID 444 (G): N 113.680 113.680 107.387 6.293 RESID 444 (G): C 172.960 172.960 173.284 -0.324 RESID 444 (G): CA 46.102 46.102 45.516 0.586 RESID 444 (G): H 10.451 10.451 7.951 2.500 RESID 445 (H): N 116.367 116.367 117.546 -1.179 RESID 445 (H): HA 5.338 5.338 5.074 0.264 RESID 445 (H): C 173.475 173.475 174.139 -0.664 RESID 445 (H): CA 54.563 54.563 54.253 0.310 RESID 445 (H): CB 33.661 33.661 33.146 0.515 RESID 445 (H): H 8.293 8.293 7.406 0.887 RESID 446 (I): N 125.452 125.452 125.671 -0.219 RESID 446 (I): HA 5.311 5.311 4.558 0.753 RESID 446 (I): C 176.057 176.057 176.124 -0.067 RESID 446 (I): CA 57.605 57.605 60.397 -2.792 RESID 446 (I): CB 37.170 37.170 36.895 0.275 RESID 446 (I): H 9.567 9.567 8.108 1.459 RESID 447 (S): N 126.253 126.253 123.315 2.938 RESID 447 (S): HA 4.968 4.968 4.602 0.366 RESID 447 (S): C 175.548 175.548 175.857 -0.309 RESID 447 (S): CA 57.003 57.003 59.210 -2.207 RESID 447 (S): CB 66.155 66.155 64.307 1.848 RESID 447 (S): H 9.701 9.701 9.087 0.614 RESID 448 (Q): N 120.740 120.740 122.912 -2.172 RESID 448 (Q): HA 3.493 3.493 4.174 -0.681 RESID 448 (Q): C 178.768 178.768 178.106 0.662 RESID 448 (Q): CA 60.576 60.576 59.329 1.247 RESID 448 (Q): CB 27.836 27.836 28.287 -0.451 RESID 448 (Q): H 9.091 9.091 9.057 0.034 RESID 449 (E): N 119.449 119.449 119.222 0.227 RESID 449 (E): HA 4.066 4.066 4.105 -0.039 RESID 449 (E): C 179.987 179.987 179.007 0.980 RESID 449 (E): CA 60.213 60.213 59.577 0.637 RESID 449 (E): CB 29.779 29.779 28.974 0.805 RESID 449 (E): H 8.628 8.628 8.904 -0.276 RESID 450 (E): N 120.215 120.215 120.174 0.041 RESID 450 (E): HA 4.216 4.216 4.066 0.150 RESID 450 (E): C 179.625 179.625 178.859 0.766 RESID 450 (E): CA 58.694 58.694 59.499 -0.805 RESID 450 (E): CB 30.049 30.049 29.615 0.434 RESID 450 (E): H 7.858 7.858 7.603 0.255 RESID 451 (F): N 119.867 119.867 119.533 0.334 RESID 451 (F): HA 4.012 4.012 4.378 -0.366 RESID 451 (F): C 176.215 176.215 178.043 -1.828 RESID 451 (F): CA 61.206 61.206 60.883 0.323 RESID 451 (F): CB 39.671 39.671 39.258 0.413 RESID 451 (F): H 9.079 9.079 7.963 1.116 RESID 452 (Q): N 116.266 116.266 120.193 -3.927 RESID 452 (Q): HA 3.902 3.902 4.292 -0.390 RESID 452 (Q): C 178.542 178.542 178.704 -0.162 RESID 452 (Q): CA 58.690 58.690 59.671 -0.981 RESID 452 (Q): CB 28.413 28.413 28.656 -0.243 RESID 452 (Q): H 7.774 7.774 8.306 -0.532 RESID 453 (I): N 117.601 117.601 118.660 -1.059 RESID 453 (I): HA 3.851 3.851 3.918 -0.067 RESID 453 (I): C 178.934 178.934 178.845 0.089 RESID 453 (I): CA 63.157 63.157 64.388 -1.231 RESID 453 (I): CB 37.520 37.520 38.184 -0.664 RESID 453 (I): H 7.149 7.149 7.830 -0.681 RESID 454 (I): N 121.456 121.456 121.245 0.211 RESID 454 (I): HA 2.730 2.730 3.669 -0.939 RESID 454 (I): C 177.854 177.854 177.992 -0.138 RESID 454 (I): CA 65.428 65.428 64.901 0.527 RESID 454 (I): CB 37.377 37.377 37.665 -0.288 RESID 454 (I): H 7.249 7.249 8.106 -0.857 RESID 455 (R): N 119.085 119.085 119.009 0.076 RESID 455 (R): HA 3.704 3.704 3.894 -0.190 RESID 455 (R): C 177.365 177.365 177.630 -0.265 RESID 455 (R): CA 58.679 58.679 58.585 0.094 RESID 455 (R): CB 29.675 29.675 29.205 0.470 RESID 455 (R): H 8.040 8.040 7.826 0.214 RESID 456 (G): N 104.656 104.656 106.198 -1.542 RESID 456 (G): CA 46.368 46.368 45.580 0.788 RESID 456 (G): H 7.478 7.478 7.787 -0.309 RESID 457 (N): N 117.474 117.474 118.716 -1.242 RESID 457 (N): HA 4.470 4.470 4.704 -0.234 RESID 457 (N): C 174.085 174.085 174.827 -0.742 RESID 457 (N): CA 54.623 54.623 54.528 0.095 RESID 457 (N): CB 40.800 40.800 39.469 1.331 RESID 457 (N): H 7.397 7.397 7.759 -0.362 RESID 458 (F): N 118.615 118.615 120.491 -1.876 RESID 458 (F): HA 4.809 4.809 5.072 -0.263 RESID 458 (F): CA 54.556 54.556 54.525 0.031 RESID 458 (F): CB 39.483 39.483 40.729 -1.246 RESID 458 (F): H 7.810 7.810 7.772 0.038 RESID 459 (P): HA 4.551 4.551 4.360 0.191 RESID 459 (P): C 176.134 176.134 175.537 0.597 RESID 459 (P): CA 64.625 64.625 63.294 1.331 RESID 459 (P): CB 31.824 31.824 31.765 0.059 RESID 460 (Y): N 113.525 113.525 117.268 -3.743 RESID 460 (Y): HA 4.617 4.617 4.618 -0.001 RESID 460 (Y): C 176.048 176.048 175.449 0.599 RESID 460 (Y): CA 56.262 56.262 57.544 -1.282 RESID 460 (Y): CB 37.382 37.382 37.800 -0.418 RESID 460 (Y): H 6.927 6.927 7.525 -0.598 RESID 461 (L): N 122.870 122.870 120.683 2.187 RESID 461 (L): HA 4.396 4.396 4.680 -0.284 RESID 461 (L): C 176.439 176.439 177.138 -0.699 RESID 461 (L): CA 55.408 55.408 54.399 1.009 RESID 461 (L): CB 42.761 42.761 43.700 -0.939 RESID 461 (L): H 7.498 7.498 7.539 -0.041 RESID 462 (S): N 115.461 115.461 117.921 -2.460 RESID 462 (S): HA 4.450 4.450 4.533 -0.083 RESID 462 (S): C 171.432 171.432 173.978 -2.546 RESID 462 (S): CA 58.636 58.636 58.171 0.465 RESID 462 (S): CB 63.835 63.835 63.868 -0.034 RESID 462 (S): H 7.243 7.243 8.397 -1.154 RESID 463 (A): N 119.647 119.647 122.718 -3.071 RESID 463 (A): HA 4.394 4.394 4.597 -0.203 RESID 463 (A): C 177.154 177.154 178.154 -1.000 RESID 463 (A): CA 51.871 51.871 51.329 0.542 RESID 463 (A): CB 20.194 20.194 20.885 -0.691 RESID 463 (A): H 7.754 7.754 8.378 -0.624 RESID 464 (F): N 122.886 122.886 120.669 2.217 RESID 464 (F): HA 2.783 2.783 3.671 -0.888 RESID 464 (F): C 177.569 177.569 177.493 0.076 RESID 464 (F): CA 62.131 62.131 62.152 -0.021 RESID 464 (F): CB 40.165 40.165 38.117 2.048 RESID 464 (F): H 8.705 8.705 8.971 -0.266 RESID 465 (G): N 102.737 102.737 104.588 -1.851 RESID 465 (G): C 174.682 174.682 175.441 -0.759 RESID 465 (G): CA 46.454 46.454 46.782 -0.328 RESID 465 (G): H 8.819 8.819 8.677 0.142 RESID 466 (D): N 118.017 118.017 120.009 -1.992 RESID 466 (D): HA 4.396 4.396 4.593 -0.197 RESID 466 (D): C 176.851 176.851 177.201 -0.350 RESID 466 (D): CA 55.876 55.876 55.582 0.294 RESID 466 (D): CB 40.479 40.479 41.679 -1.200 RESID 466 (D): H 7.380 7.380 7.918 -0.538 RESID 467 (L): N 118.358 118.358 116.296 2.062 RESID 467 (L): HA 4.061 4.061 3.620 0.441 RESID 467 (L): C 177.993 177.993 176.510 1.483 RESID 467 (L): CA 58.324 58.324 56.164 2.160 RESID 467 (L): CB 43.102 43.102 41.860 1.242 RESID 467 (L): H 6.875 6.875 7.385 -0.510 RESID 468 (D): N 117.722 117.722 118.275 -0.553 RESID 468 (D): HA 4.396 4.396 4.777 -0.381 RESID 468 (D): C 176.521 176.521 176.686 -0.165 RESID 468 (D): CA 52.775 52.775 53.263 -0.488 RESID 468 (D): CB 39.227 39.227 42.833 -3.606 RESID 468 (D): H 7.249 7.249 7.746 -0.497 RESID 469 (Q): N 126.239 126.239 125.086 1.153 RESID 469 (Q): HA 3.982 3.982 4.199 -0.217 RESID 469 (Q): C 177.062 177.062 177.223 -0.161 RESID 469 (Q): CA 58.840 58.840 58.311 0.529 RESID 469 (Q): CB 29.979 29.979 29.154 0.825 RESID 469 (Q): H 7.583 7.583 8.879 -1.296 RESID 470 (N): N 113.087 113.087 115.455 -2.368 RESID 470 (N): HA 4.755 4.755 4.717 0.038 RESID 470 (N): C 174.624 174.624 174.465 0.159 RESID 470 (N): CA 51.775 51.775 53.877 -2.102 RESID 470 (N): CB 36.942 36.942 38.899 -1.957 RESID 470 (N): H 8.004 8.004 7.950 0.054 RESID 471 (Q): N 114.386 114.386 114.721 -0.335 RESID 471 (Q): HA 3.896 3.896 4.060 -0.164 RESID 471 (Q): C 175.183 175.183 175.173 0.010 RESID 471 (Q): CA 57.343 57.343 56.820 0.523 RESID 471 (Q): CB 26.442 26.442 26.480 -0.038 RESID 471 (Q): H 7.717 7.717 7.748 -0.031 RESID 472 (D): N 117.891 117.891 119.054 -1.163 RESID 472 (D): HA 4.707 4.707 4.616 0.091 RESID 472 (D): C 178.119 178.119 176.792 1.327 RESID 472 (D): CA 53.076 53.076 54.514 -1.438 RESID 472 (D): CB 40.766 40.766 40.998 -0.232 RESID 472 (D): H 8.307 8.307 7.751 0.556 RESID 473 (G): N 111.934 111.934 106.483 5.451 RESID 473 (G): C 173.396 173.396 173.167 0.229 RESID 473 (G): CA 45.965 45.965 45.730 0.235 RESID 473 (G): H 10.246 10.246 8.485 1.761 RESID 474 (C): N 115.791 115.791 117.731 -1.940 RESID 474 (C): HA 5.217 5.217 5.326 -0.109 RESID 474 (C): C 173.223 173.223 173.195 0.028 RESID 474 (C): CA 56.418 56.418 56.067 0.351 RESID 474 (C): CB 32.139 32.139 29.435 2.704 RESID 474 (C): H 8.053 8.053 7.629 0.424 RESID 475 (I): N 126.777 126.777 127.582 -0.805 RESID 475 (I): HA 4.920 4.920 4.392 0.528 RESID 475 (I): C 175.966 175.966 175.321 0.645 RESID 475 (I): CA 60.210 60.210 59.402 0.808 RESID 475 (I): CB 39.402 39.402 38.843 0.559 RESID 475 (I): H 9.786 9.786 8.393 1.393 RESID 476 (S): N 124.637 124.637 120.613 4.024 RESID 476 (S): HA 5.031 5.031 4.887 0.144 RESID 476 (S): C 175.478 175.478 175.816 -0.338 RESID 476 (S): CA 56.304 56.304 56.644 -0.340 RESID 476 (S): CB 66.365 66.365 65.638 0.727 RESID 476 (S): H 9.311 9.311 8.673 0.638 RESID 477 (R): N 122.760 122.760 122.100 0.660 RESID 477 (R): HA 3.571 3.571 3.734 -0.163 RESID 477 (R): C 178.251 178.251 178.659 -0.408 RESID 477 (R): CA 60.543 60.543 61.250 -0.707 RESID 477 (R): CB 29.754 29.754 29.607 0.147 RESID 477 (R): H 9.160 9.160 9.121 0.039 RESID 478 (E): N 117.298 117.298 117.852 -0.554 RESID 478 (E): HA 3.956 3.956 4.029 -0.073 RESID 478 (E): C 180.022 180.022 178.958 1.064 RESID 478 (E): CA 60.330 60.330 60.045 0.285 RESID 478 (E): CB 29.259 29.259 29.291 -0.032 RESID 478 (E): H 8.814 8.814 8.611 0.203 RESID 479 (E): N 120.294 120.294 119.278 1.016 RESID 479 (E): HA 4.096 4.096 4.213 -0.117 RESID 479 (E): C 179.973 179.973 178.791 1.182 RESID 479 (E): CA 58.931 58.931 59.359 -0.428 RESID 479 (E): CB 29.504 29.504 28.985 0.519 RESID 479 (E): H 7.914 7.914 8.171 -0.257 RESID 480 (M): N 121.696 121.696 120.070 1.626 RESID 480 (M): HA 4.059 4.059 4.130 -0.071 RESID 480 (M): C 177.383 177.383 178.958 -1.575 RESID 480 (M): CA 59.972 59.972 59.572 0.400 RESID 480 (M): CB 32.724 32.724 33.151 -0.427 RESID 480 (M): H 8.380 8.380 8.264 0.116 RESID 481 (V): N 119.893 119.893 119.219 0.674 RESID 481 (V): HA 3.601 3.601 3.689 -0.088 RESID 481 (V): C 177.582 177.582 177.751 -0.169 RESID 481 (V): CA 67.684 67.684 67.919 -0.235 RESID 481 (V): CB 32.296 32.296 31.529 0.767 RESID 481 (V): H 8.826 8.826 8.742 0.084 RESID 482 (S): N 112.628 112.628 115.969 -3.341 RESID 482 (S): HA 4.155 4.155 4.092 0.063 RESID 482 (S): C 176.886 176.886 177.082 -0.196 RESID 482 (S): CA 61.962 61.962 61.647 0.315 RESID 482 (S): CB 63.190 63.190 63.062 0.128 RESID 482 (S): H 8.199 8.199 7.835 0.364 RESID 483 (Y): N 120.666 120.666 120.521 0.145 RESID 483 (Y): HA 4.109 4.109 4.227 -0.118 RESID 483 (Y): C 178.024 178.024 177.703 0.321 RESID 483 (Y): CA 61.735 61.735 61.644 0.091 RESID 483 (Y): CB 38.432 38.432 38.218 0.214 RESID 483 (Y): H 7.967 7.967 8.167 -0.200 RESID 484 (F): N 119.814 119.814 119.139 0.675 RESID 484 (F): HA 4.123 4.123 4.278 -0.155 RESID 484 (F): C 178.276 178.276 176.743 1.533 RESID 484 (F): CA 61.529 61.529 62.060 -0.531 RESID 484 (F): CB 39.357 39.357 39.316 0.041 RESID 484 (F): H 8.286 8.286 7.848 0.438 RESID 485 (L): N 119.328 119.328 117.342 1.986 RESID 485 (L): HA 4.131 4.131 4.454 -0.323 RESID 485 (L): C 179.345 179.345 179.231 0.114 RESID 485 (L): CA 57.992 57.992 55.823 2.169 RESID 485 (L): CB 42.326 42.326 42.635 -0.309 RESID 485 (L): H 8.545 8.545 8.096 0.449 RESID 486 (R): N 117.497 117.497 119.921 -2.424 RESID 486 (R): HA 4.339 4.339 4.063 0.276 RESID 486 (R): C 177.754 177.754 177.226 0.528 RESID 486 (R): CA 57.847 57.847 58.699 -0.852 RESID 486 (R): CB 30.408 30.408 30.421 -0.013 RESID 486 (R): H 7.874 7.874 8.122 -0.248 RESID 487 (S): N 114.803 114.803 114.010 0.793 RESID 487 (S): HA 4.483 4.483 4.496 -0.013 RESID 487 (S): CA 58.424 58.424 58.575 -0.151 RESID 487 (S): CB 63.587 63.587 63.238 0.349 RESID 487 (S): H 7.709 7.709 7.900 -0.191 RESID 489 (S): HA 4.403 4.403 4.479 -0.076 RESID 489 (S): C 175.352 175.352 175.034 0.318 RESID 489 (S): CA 59.994 59.994 58.570 1.424 RESID 489 (S): CB 63.674 63.674 63.480 0.194 RESID 490 (V): N 119.206 119.206 122.565 -3.359 RESID 490 (V): HA 4.135 4.135 3.933 0.202 RESID 490 (V): C 176.712 176.712 177.139 -0.427 RESID 490 (V): CA 63.171 63.171 64.868 -1.697 RESID 490 (V): CB 32.586 32.586 31.612 0.974 RESID 490 (V): H 7.712 7.712 8.395 -0.683 RESID 491 (L): N 121.134 121.134 116.790 4.344 RESID 491 (L): HA 4.265 4.265 4.591 -0.326 RESID 491 (L): C 177.854 177.854 177.066 0.788 RESID 491 (L): CA 55.741 55.741 55.040 0.701 RESID 491 (L): CB 42.369 42.369 42.891 -0.522 RESID 491 (L): H 7.884 7.884 7.878 0.006 RESID 492 (G): N 107.992 107.992 107.144 0.848 RESID 492 (G): C 175.077 175.077 173.280 1.797 RESID 492 (G): CA 46.322 46.322 45.009 1.313 RESID 492 (G): H 8.060 8.060 7.752 0.308 RESID 493 (G): N 108.638 108.638 107.298 1.340 RESID 493 (G): C 174.683 174.683 173.199 1.484 RESID 493 (G): CA 45.897 45.897 44.687 1.210 RESID 493 (G): H 8.232 8.232 7.721 0.511 RESID 494 (R): N 119.640 119.640 117.957 1.683 RESID 494 (R): HA 4.318 4.318 4.625 -0.307 RESID 494 (R): C 176.335 176.335 177.706 -1.371 RESID 494 (R): CA 56.345 56.345 56.937 -0.592 RESID 494 (R): CB 30.953 30.953 31.966 -1.013 RESID 494 (R): H 7.967 7.967 8.452 -0.485 RESID 495 (M): N 119.079 119.079 116.563 2.516 RESID 495 (M): HA 4.392 4.392 4.592 -0.200 RESID 495 (M): C 175.852 175.852 176.464 -0.612 RESID 495 (M): CA 55.884 55.884 56.140 -0.256 RESID 495 (M): CB 33.333 33.333 33.968 -0.635 RESID 495 (M): H 8.182 8.182 7.797 0.385 RESID 496 (G): N 108.581 108.581 107.450 1.131 RESID 496 (G): C 172.922 172.922 173.852 -0.930 RESID 496 (G): CA 45.613 45.613 44.898 0.715 RESID 496 (G): H 8.036 8.036 7.803 0.233 N HA C CA CB H RESID 419 (D): 1.114 -0.335 0.785 1.549 -0.965 0.136 RESID 420 (Q): -4.864 0.337 -0.323 -2.336 0.199 -0.648 RESID 421 (A): 0.755 0.197 -0.078 -0.475 0.667 -0.235 RESID 422 (L): -0.887 0.193 -0.213 -1.016 0.135 -0.068 RESID 423 (V): 3.135 0.061 -0.639 -1.032 0.611 -0.493 RESID 424 (V): -1.884 0.090 -0.284 -0.827 0.440 -0.055 RESID 425 (E): 0.653 0.130 -0.110 0.905 0.108 0.129 RESID 426 (H): -1.465 0.036 0.444 -0.543 0.500 0.213 RESID 427 (I): 0.519 0.014 0.308 -0.639 -0.488 -0.440 RESID 428 (E): 0.805 0.023 0.470 1.005 0.377 0.919 RESID 429 (K): 0.429 0.066 0.527 0.821 0.122 0.090 RESID 430 (M): 1.706 0.035 0.956 -0.280 0.017 0.416 RESID 431 (V): 2.243 0.124 -0.344 1.399 0.941 0.988 RESID 432 (E): 1.147 0.028 0.104 0.677 0.065 0.442 RESID 433 (S): -1.022 -0.004 -0.047 0.096 0.102 -0.011 RESID 434 (V): 1.416 0.026 0.868 -0.233 -0.298 0.213 RESID 435 (F): 0.266 -0.379 1.937 1.641 -1.108 0.525 RESID 436 (R): 2.653 -0.013 1.021 1.693 -0.120 0.549 RESID 437 (N): -4.820 0.011 -0.592 -1.093 1.751 -0.324 RESID 438 (F): 0.715 0.349 0.953 0.211 1.133 0.207 RESID 439 (D): -0.847 -0.272 0.644 0.043 -1.385 0.582 RESID 440 (V): 3.197 -0.071 0.781 0.837 0.947 -0.433 RESID 441 (D): -2.818 -0.031 0.534 -1.246 -0.500 0.315 RESID 442 (G): -0.423 ----- 0.059 1.058 ----- -0.146 RESID 443 (D): -0.537 -0.114 0.261 0.163 -0.788 0.380 RESID 444 (G): 6.293 ----- -0.324 0.586 ----- 2.500 RESID 445 (H): -1.179 0.264 -0.664 0.310 0.515 0.887 RESID 446 (I): -0.219 0.753 -0.067 -2.792 0.275 1.459 RESID 447 (S): 2.938 0.366 -0.309 -2.207 1.848 0.614 RESID 448 (Q): -2.172 -0.681 0.662 1.247 -0.451 0.034 RESID 449 (E): 0.227 -0.039 0.980 0.637 0.805 -0.276 RESID 450 (E): 0.041 0.150 0.766 -0.805 0.434 0.255 RESID 451 (F): 0.334 -0.366 -1.828 0.323 0.413 1.116 RESID 452 (Q): -3.927 -0.390 -0.162 -0.981 -0.243 -0.532 RESID 453 (I): -1.059 -0.067 0.089 -1.231 -0.664 -0.681 RESID 454 (I): 0.211 -0.939 -0.138 0.527 -0.288 -0.857 RESID 455 (R): 0.076 -0.190 -0.265 0.094 0.470 0.214 RESID 456 (G): -1.542 ----- ----- 0.788 ----- -0.309 RESID 457 (N): -1.242 -0.234 -0.742 0.095 1.331 -0.362 RESID 458 (F): -1.876 -0.263 ----- 0.031 -1.246 0.038 RESID 459 (P): ----- 0.191 0.597 1.331 0.059 ----- RESID 460 (Y): -3.743 -0.001 0.599 -1.282 -0.418 -0.598 RESID 461 (L): 2.187 -0.284 -0.699 1.009 -0.939 -0.041 RESID 462 (S): -2.460 -0.083 -2.546 0.465 -0.034 -1.154 RESID 463 (A): -3.071 -0.203 -1.000 0.542 -0.691 -0.624 RESID 464 (F): 2.217 -0.888 0.076 -0.021 2.048 -0.266 RESID 465 (G): -1.851 ----- -0.759 -0.328 ----- 0.142 RESID 466 (D): -1.992 -0.197 -0.350 0.294 -1.200 -0.538 RESID 467 (L): 2.062 0.441 1.483 2.160 1.242 -0.510 RESID 468 (D): -0.553 -0.381 -0.165 -0.488 -3.606 -0.497 RESID 469 (Q): 1.153 -0.217 -0.161 0.529 0.825 -1.296 RESID 470 (N): -2.368 0.038 0.159 -2.102 -1.957 0.054 RESID 471 (Q): -0.335 -0.164 0.010 0.523 -0.038 -0.031 RESID 472 (D): -1.163 0.091 1.327 -1.438 -0.232 0.556 RESID 473 (G): 5.451 ----- 0.229 0.235 ----- 1.761 RESID 474 (C): -1.940 -0.109 0.028 0.351 2.704 0.424 RESID 475 (I): -0.805 0.528 0.645 0.808 0.559 1.393 RESID 476 (S): 4.024 0.144 -0.338 -0.340 0.727 0.638 RESID 477 (R): 0.660 -0.163 -0.408 -0.707 0.147 0.039 RESID 478 (E): -0.554 -0.073 1.064 0.285 -0.032 0.203 RESID 479 (E): 1.016 -0.117 1.182 -0.428 0.519 -0.257 RESID 480 (M): 1.626 -0.071 -1.575 0.400 -0.427 0.116 RESID 481 (V): 0.674 -0.088 -0.169 -0.235 0.767 0.084 RESID 482 (S): -3.341 0.063 -0.196 0.315 0.128 0.364 RESID 483 (Y): 0.145 -0.118 0.321 0.091 0.214 -0.200 RESID 484 (F): 0.675 -0.155 1.533 -0.531 0.041 0.438 RESID 485 (L): 1.986 -0.323 0.114 2.169 -0.309 0.449 RESID 486 (R): -2.424 0.276 0.528 -0.852 -0.013 -0.248 RESID 487 (S): 0.793 -0.013 ----- -0.151 0.349 -0.191 RESID 489 (S): ----- -0.076 0.318 1.424 0.194 ----- RESID 490 (V): -3.359 0.202 -0.427 -1.697 0.974 -0.683 RESID 491 (L): 4.344 -0.326 0.788 0.701 -0.522 0.006 RESID 492 (G): 0.848 ----- 1.797 1.313 ----- 0.308 RESID 493 (G): 1.340 ----- 1.484 1.210 ----- 0.511 RESID 494 (R): 1.683 -0.307 -1.371 -0.592 -1.013 -0.485 RESID 495 (M): 2.516 -0.200 -0.612 -0.256 -0.635 0.385 RESID 496 (G): 1.131 ----- -0.930 0.715 ----- 0.233 DATA CS_STAT_INFO N RMS: 2.210 ppm Count: 76 Average Difference: -0.096 +/- 2.223 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 86 Average Difference: 0.040 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.828 ppm Count: 75 Average Difference: -0.134 +/- 0.823 ppm DATA CS_STAT_INFO CA RMS: 1.016 ppm Count: 78 Average Difference: -0.060 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 0.932 ppm Count: 70 Average Difference: -0.064 +/- 0.937 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 76 Average Difference: -0.110 +/- 0.627 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 418 (L): N 123.052 123.052 123.619 -0.567 RESID 418 (L): HA 4.333 4.333 4.505 -0.172 RESID 418 (L): C 176.986 176.986 174.878 2.108 RESID 418 (L): CA 55.626 55.626 55.124 0.502 RESID 418 (L): CB 42.555 42.555 43.104 -0.549 RESID 418 (L): H 8.269 8.269 7.902 0.367 RESID 419 (D): N 121.376 121.376 123.348 -1.972 RESID 419 (D): HA 4.548 4.548 4.894 -0.346 RESID 419 (D): C 176.934 176.934 176.179 0.755 RESID 419 (D): CA 54.872 54.872 53.942 0.930 RESID 419 (D): CB 41.483 41.483 43.873 -2.389 RESID 419 (D): H 8.158 8.158 8.381 -0.223 RESID 420 (Q): N 121.820 121.820 124.481 -2.661 RESID 420 (Q): HA 4.176 4.176 3.907 0.269 RESID 420 (Q): C 176.695 176.695 177.241 -0.546 RESID 420 (Q): CA 57.549 57.549 59.649 -2.100 RESID 420 (Q): CB 29.019 29.019 28.703 0.317 RESID 420 (Q): H 8.341 8.341 8.905 -0.564 RESID 421 (A): N 122.263 122.263 121.498 0.765 RESID 421 (A): HA 4.196 4.196 4.012 0.184 RESID 421 (A): C 179.531 179.531 179.690 -0.159 RESID 421 (A): CA 54.440 54.440 54.857 -0.417 RESID 421 (A): CB 18.732 18.732 18.108 0.624 RESID 421 (A): H 8.261 8.261 8.485 -0.224 RESID 422 (L): N 119.093 119.093 120.406 -1.313 RESID 422 (L): HA 4.256 4.256 4.088 0.168 RESID 422 (L): C 178.676 178.676 178.830 -0.154 RESID 422 (L): CA 56.796 56.796 57.775 -0.979 RESID 422 (L): CB 42.181 42.181 41.983 0.198 RESID 422 (L): H 7.864 7.864 7.972 -0.108 RESID 423 (V): N 120.494 120.494 117.156 3.338 RESID 423 (V): HA 3.833 3.833 3.822 0.011 RESID 423 (V): C 177.630 177.630 178.246 -0.616 RESID 423 (V): CA 65.389 65.389 65.601 -0.212 RESID 423 (V): CB 32.144 32.144 31.192 0.952 RESID 423 (V): H 7.737 7.737 8.357 -0.620 RESID 424 (V): N 120.316 120.316 122.390 -2.074 RESID 424 (V): HA 3.608 3.608 3.606 0.002 RESID 424 (V): C 177.370 177.370 177.985 -0.615 RESID 424 (V): CA 66.814 66.814 67.264 -0.450 RESID 424 (V): CB 31.918 31.918 30.892 1.026 RESID 424 (V): H 8.046 8.046 8.274 -0.228 RESID 425 (E): N 119.932 119.932 119.602 0.330 RESID 425 (E): HA 4.132 4.132 4.015 0.117 RESID 425 (E): C 178.750 178.750 179.004 -0.254 RESID 425 (E): CA 59.845 59.845 59.106 0.739 RESID 425 (E): CB 29.765 29.765 29.625 0.140 RESID 425 (E): H 8.067 8.067 7.994 0.073 RESID 426 (H): N 118.098 118.098 119.616 -1.518 RESID 426 (H): HA 4.399 4.399 4.389 0.010 RESID 426 (H): C 178.250 178.250 177.838 0.412 RESID 426 (H): CA 59.312 59.312 59.903 -0.591 RESID 426 (H): CB 30.588 30.588 30.110 0.478 RESID 426 (H): H 8.001 8.001 7.794 0.207 RESID 427 (I): N 121.021 121.021 120.580 0.441 RESID 427 (I): HA 3.598 3.598 3.667 -0.069 RESID 427 (I): C 177.783 177.783 177.606 0.177 RESID 427 (I): CA 65.077 65.077 65.759 -0.682 RESID 427 (I): CB 37.551 37.551 37.919 -0.367 RESID 427 (I): H 8.253 8.253 8.753 -0.500 RESID 428 (E): N 120.313 120.313 119.270 1.043 RESID 428 (E): HA 3.825 3.825 3.794 0.031 RESID 428 (E): C 179.643 179.643 179.243 0.400 RESID 428 (E): CA 60.849 60.849 59.822 1.028 RESID 428 (E): CB 29.625 29.625 29.221 0.404 RESID 428 (E): H 8.875 8.875 7.928 0.947 RESID 429 (K): N 118.914 118.914 118.676 0.238 RESID 429 (K): HA 4.106 4.106 4.078 0.028 RESID 429 (K): C 179.481 179.481 179.231 0.250 RESID 429 (K): CA 59.398 59.398 58.797 0.601 RESID 429 (K): CB 32.418 32.418 32.321 0.097 RESID 429 (K): H 7.935 7.935 7.858 0.077 RESID 430 (M): N 122.087 122.087 119.832 2.255 RESID 430 (M): HA 4.169 4.169 4.227 -0.058 RESID 430 (M): C 178.777 178.777 178.290 0.487 RESID 430 (M): CA 58.973 58.973 59.598 -0.625 RESID 430 (M): CB 32.650 32.650 33.085 -0.435 RESID 430 (M): H 8.064 8.064 7.888 0.176 RESID 431 (V): N 120.613 120.613 119.227 1.386 RESID 431 (V): HA 3.627 3.627 3.849 -0.222 RESID 431 (V): C 177.704 177.704 178.134 -0.430 RESID 431 (V): CA 67.710 67.710 67.173 0.537 RESID 431 (V): CB 31.377 31.377 30.952 0.425 RESID 431 (V): H 8.811 8.811 8.298 0.513 RESID 432 (E): N 120.627 120.627 119.381 1.246 RESID 432 (E): HA 4.101 4.101 4.119 -0.018 RESID 432 (E): C 179.062 179.062 178.968 0.094 RESID 432 (E): CA 59.981 59.981 59.222 0.758 RESID 432 (E): CB 29.408 29.408 29.399 0.009 RESID 432 (E): H 8.360 8.360 8.059 0.301 RESID 433 (S): N 114.525 114.525 115.729 -1.204 RESID 433 (S): HA 4.273 4.273 4.294 -0.021 RESID 433 (S): C 176.749 176.749 176.804 -0.055 RESID 433 (S): CA 61.815 61.815 61.942 -0.127 RESID 433 (S): CB 63.063 63.063 63.049 0.014 RESID 433 (S): H 7.844 7.844 7.927 -0.083 RESID 434 (V): N 123.281 123.281 121.651 1.630 RESID 434 (V): HA 4.004 4.004 3.896 0.108 RESID 434 (V): C 178.399 178.399 177.544 0.855 RESID 434 (V): CA 66.853 66.853 66.933 -0.080 RESID 434 (V): CB 31.652 31.652 31.809 -0.157 RESID 434 (V): H 8.386 8.386 8.099 0.287 RESID 435 (F): N 120.256 120.256 120.582 -0.326 RESID 435 (F): HA 3.906 3.906 4.340 -0.434 RESID 435 (F): C 178.180 178.180 176.840 1.340 RESID 435 (F): CA 63.014 63.014 61.567 1.447 RESID 435 (F): CB 38.578 38.578 39.588 -1.010 RESID 435 (F): H 8.798 8.798 8.214 0.584 RESID 436 (R): N 118.644 118.644 116.169 2.475 RESID 436 (R): HA 4.130 4.130 4.156 -0.026 RESID 436 (R): C 178.226 178.226 177.503 0.723 RESID 436 (R): CA 59.390 59.390 58.116 1.274 RESID 436 (R): CB 30.363 30.363 30.239 0.124 RESID 436 (R): H 8.594 8.594 8.037 0.557 RESID 437 (N): N 112.869 112.869 117.558 -4.689 RESID 437 (N): HA 4.446 4.446 4.433 0.013 RESID 437 (N): C 176.548 176.548 177.221 -0.673 RESID 437 (N): CA 55.250 55.250 56.286 -1.036 RESID 437 (N): CB 40.323 40.323 38.506 1.817 RESID 437 (N): H 7.674 7.674 7.939 -0.265 RESID 438 (F): N 113.891 113.891 114.745 -0.854 RESID 438 (F): HA 4.830 4.830 4.349 0.481 RESID 438 (F): C 175.581 175.581 175.373 0.208 RESID 438 (F): CA 58.737 58.737 59.226 -0.489 RESID 438 (F): CB 40.337 40.337 39.171 1.166 RESID 438 (F): H 8.279 8.279 8.010 0.269 RESID 439 (D): N 119.572 119.572 120.742 -1.170 RESID 439 (D): HA 4.943 4.943 4.960 -0.017 RESID 439 (D): C 178.012 178.012 177.546 0.466 RESID 439 (D): CA 52.995 52.995 53.224 -0.229 RESID 439 (D): CB 39.095 39.095 39.647 -0.552 RESID 439 (D): H 7.927 7.927 7.711 0.216 RESID 440 (V): N 123.541 123.541 117.708 5.833 RESID 440 (V): HA 3.764 3.764 3.964 -0.200 RESID 440 (V): C 177.624 177.624 176.701 0.923 RESID 440 (V): CA 65.458 65.458 64.127 1.331 RESID 440 (V): CB 32.290 32.290 31.350 0.940 RESID 440 (V): H 7.760 7.760 7.886 -0.126 RESID 441 (D): N 116.029 116.029 121.141 -5.112 RESID 441 (D): HA 4.650 4.650 4.624 0.026 RESID 441 (D): C 177.949 177.949 177.120 0.829 RESID 441 (D): CA 53.166 53.166 54.796 -1.630 RESID 441 (D): CB 39.954 39.954 40.918 -0.964 RESID 441 (D): H 8.119 8.119 7.906 0.213 RESID 442 (G): N 108.461 108.461 108.575 -0.114 RESID 442 (G): C 175.001 175.001 174.961 0.040 RESID 442 (G): CA 47.435 47.435 45.682 1.753 RESID 442 (G): H 7.617 7.617 7.551 0.066 RESID 443 (D): N 119.849 119.849 119.812 0.037 RESID 443 (D): HA 4.552 4.552 4.645 -0.093 RESID 443 (D): C 178.123 178.123 176.785 1.338 RESID 443 (D): CA 53.957 53.957 54.405 -0.448 RESID 443 (D): CB 40.451 40.451 41.151 -0.701 RESID 443 (D): H 8.314 8.314 7.996 0.318 RESID 444 (G): N 113.680 113.680 107.226 6.454 RESID 444 (G): C 172.960 172.960 173.121 -0.161 RESID 444 (G): CA 46.102 46.102 45.740 0.362 RESID 444 (G): H 10.451 10.451 8.015 2.436 RESID 445 (H): N 116.367 116.367 115.011 1.356 RESID 445 (H): HA 5.338 5.338 4.777 0.561 RESID 445 (H): C 173.475 173.475 173.827 -0.352 RESID 445 (H): CA 54.563 54.563 52.680 1.883 RESID 445 (H): CB 33.661 33.661 32.501 1.160 RESID 445 (H): H 8.293 8.293 7.045 1.248 RESID 446 (I): N 125.452 125.452 120.807 4.645 RESID 446 (I): HA 5.311 5.311 4.195 1.116 RESID 446 (I): C 176.057 176.057 176.459 -0.402 RESID 446 (I): CA 57.605 57.605 61.056 -3.451 RESID 446 (I): CB 37.170 37.170 38.650 -1.480 RESID 446 (I): H 9.567 9.567 7.971 1.596 RESID 447 (S): N 126.253 126.253 119.769 6.484 RESID 447 (S): HA 4.968 4.968 4.801 0.167 RESID 447 (S): C 175.548 175.548 175.787 -0.239 RESID 447 (S): CA 57.003 57.003 55.862 1.141 RESID 447 (S): CB 66.155 66.155 64.940 1.215 RESID 447 (S): H 9.701 9.701 8.310 1.391 RESID 448 (Q): N 120.740 120.740 126.306 -5.566 RESID 448 (Q): HA 3.493 3.493 4.092 -0.599 RESID 448 (Q): C 178.768 178.768 177.707 1.061 RESID 448 (Q): CA 60.576 60.576 58.829 1.747 RESID 448 (Q): CB 27.836 27.836 28.396 -0.560 RESID 448 (Q): H 9.091 9.091 9.101 -0.010 RESID 449 (E): N 119.449 119.449 119.525 -0.076 RESID 449 (E): HA 4.066 4.066 4.081 -0.015 RESID 449 (E): C 179.987 179.987 179.072 0.915 RESID 449 (E): CA 60.213 60.213 59.414 0.799 RESID 449 (E): CB 29.779 29.779 29.089 0.690 RESID 449 (E): H 8.628 8.628 8.291 0.337 RESID 450 (E): N 120.215 120.215 120.274 -0.059 RESID 450 (E): HA 4.216 4.216 4.115 0.101 RESID 450 (E): C 179.625 179.625 179.141 0.484 RESID 450 (E): CA 58.694 58.694 59.463 -0.769 RESID 450 (E): CB 30.049 30.049 29.392 0.657 RESID 450 (E): H 7.858 7.858 7.501 0.357 RESID 451 (F): N 119.867 119.867 119.651 0.216 RESID 451 (F): HA 4.012 4.012 4.432 -0.420 RESID 451 (F): C 176.215 176.215 178.449 -2.234 RESID 451 (F): CA 61.206 61.206 61.545 -0.339 RESID 451 (F): CB 39.671 39.671 39.471 0.200 RESID 451 (F): H 9.079 9.079 8.449 0.630 RESID 452 (Q): N 116.266 116.266 119.817 -3.551 RESID 452 (Q): HA 3.902 3.902 4.199 -0.297 RESID 452 (Q): C 178.542 178.542 178.707 -0.165 RESID 452 (Q): CA 58.690 58.690 59.441 -0.751 RESID 452 (Q): CB 28.413 28.413 28.866 -0.453 RESID 452 (Q): H 7.774 7.774 8.109 -0.335 RESID 453 (I): N 117.601 117.601 119.004 -1.403 RESID 453 (I): HA 3.851 3.851 3.937 -0.086 RESID 453 (I): C 178.934 178.934 178.334 0.600 RESID 453 (I): CA 63.157 63.157 62.446 0.711 RESID 453 (I): CB 37.520 37.520 37.196 0.324 RESID 453 (I): H 7.149 7.149 7.902 -0.753 RESID 454 (I): N 121.456 121.456 121.186 0.270 RESID 454 (I): HA 2.730 2.730 3.560 -0.830 RESID 454 (I): C 177.854 177.854 177.994 -0.140 RESID 454 (I): CA 65.428 65.428 65.858 -0.430 RESID 454 (I): CB 37.377 37.377 37.432 -0.055 RESID 454 (I): H 7.249 7.249 8.183 -0.934 RESID 455 (R): N 119.085 119.085 119.334 -0.249 RESID 455 (R): HA 3.704 3.704 4.149 -0.445 RESID 455 (R): C 177.365 177.365 178.838 -1.473 RESID 455 (R): CA 58.679 58.679 59.505 -0.826 RESID 455 (R): CB 29.675 29.675 30.191 -0.516 RESID 455 (R): H 8.040 8.040 8.053 -0.013 RESID 456 (G): N 104.656 104.656 104.793 -0.137 RESID 456 (G): CA 46.368 46.368 46.356 0.012 RESID 456 (G): H 7.478 7.478 7.993 -0.515 RESID 457 (N): N 117.474 117.474 118.173 -0.699 RESID 457 (N): HA 4.470 4.470 4.634 -0.164 RESID 457 (N): C 174.085 174.085 174.472 -0.387 RESID 457 (N): CA 54.623 54.623 53.910 0.713 RESID 457 (N): CB 40.800 40.800 39.731 1.069 RESID 457 (N): H 7.397 7.397 7.756 -0.359 RESID 458 (F): N 118.615 118.615 118.119 0.496 RESID 458 (F): HA 4.809 4.809 5.060 -0.251 RESID 458 (F): CA 54.556 54.556 54.899 -0.343 RESID 458 (F): CB 39.483 39.483 40.247 -0.764 RESID 458 (F): H 7.810 7.810 8.017 -0.207 RESID 459 (P): HA 4.551 4.551 4.394 0.157 RESID 459 (P): C 176.134 176.134 175.701 0.433 RESID 459 (P): CA 64.625 64.625 63.254 1.371 RESID 459 (P): CB 31.824 31.824 31.870 -0.046 RESID 460 (Y): N 113.525 113.525 116.819 -3.294 RESID 460 (Y): HA 4.617 4.617 4.589 0.028 RESID 460 (Y): C 176.048 176.048 175.750 0.298 RESID 460 (Y): CA 56.262 56.262 57.895 -1.633 RESID 460 (Y): CB 37.382 37.382 38.224 -0.842 RESID 460 (Y): H 6.927 6.927 7.959 -1.032 RESID 461 (L): N 122.870 122.870 120.876 1.994 RESID 461 (L): HA 4.396 4.396 4.475 -0.079 RESID 461 (L): C 176.439 176.439 177.480 -1.041 RESID 461 (L): CA 55.408 55.408 54.209 1.198 RESID 461 (L): CB 42.761 42.761 42.319 0.442 RESID 461 (L): H 7.498 7.498 7.486 0.012 RESID 462 (S): N 115.461 115.461 117.683 -2.222 RESID 462 (S): HA 4.450 4.450 4.422 0.028 RESID 462 (S): C 171.432 171.432 174.195 -2.763 RESID 462 (S): CA 58.636 58.636 57.684 0.952 RESID 462 (S): CB 63.835 63.835 64.018 -0.183 RESID 462 (S): H 7.243 7.243 8.343 -1.100 RESID 463 (A): N 119.647 119.647 122.368 -2.721 RESID 463 (A): HA 4.394 4.394 4.481 -0.087 RESID 463 (A): C 177.154 177.154 178.137 -0.983 RESID 463 (A): CA 51.871 51.871 51.414 0.457 RESID 463 (A): CB 20.194 20.194 20.614 -0.420 RESID 463 (A): H 7.754 7.754 8.379 -0.625 RESID 464 (F): N 122.886 122.886 121.947 0.939 RESID 464 (F): HA 2.783 2.783 3.939 -1.156 RESID 464 (F): C 177.569 177.569 177.670 -0.101 RESID 464 (F): CA 62.131 62.131 62.129 0.002 RESID 464 (F): CB 40.165 40.165 38.611 1.554 RESID 464 (F): H 8.705 8.705 8.879 -0.174 RESID 465 (G): N 102.737 102.737 104.010 -1.273 RESID 465 (G): C 174.682 174.682 175.200 -0.518 RESID 465 (G): CA 46.454 46.454 46.582 -0.128 RESID 465 (G): H 8.819 8.819 8.685 0.134 RESID 466 (D): N 118.017 118.017 121.606 -3.589 RESID 466 (D): HA 4.396 4.396 4.745 -0.349 RESID 466 (D): C 176.851 176.851 177.958 -1.107 RESID 466 (D): CA 55.876 55.876 56.677 -0.801 RESID 466 (D): CB 40.479 40.479 41.787 -1.308 RESID 466 (D): H 7.380 7.380 7.575 -0.195 RESID 467 (L): N 118.358 118.358 115.165 3.193 RESID 467 (L): HA 4.061 4.061 4.349 -0.288 RESID 467 (L): C 177.993 177.993 177.104 0.889 RESID 467 (L): CA 58.324 58.324 56.347 1.977 RESID 467 (L): CB 43.102 43.102 41.850 1.252 RESID 467 (L): H 6.875 6.875 7.699 -0.824 RESID 468 (D): N 117.722 117.722 118.238 -0.516 RESID 468 (D): HA 4.396 4.396 5.210 -0.814 RESID 468 (D): C 176.521 176.521 176.558 -0.037 RESID 468 (D): CA 52.775 52.775 52.972 -0.197 RESID 468 (D): CB 39.227 39.227 42.196 -2.969 RESID 468 (D): H 7.249 7.249 7.831 -0.582 RESID 469 (Q): N 126.239 126.239 124.692 1.547 RESID 469 (Q): HA 3.982 3.982 4.166 -0.184 RESID 469 (Q): C 177.062 177.062 177.212 -0.150 RESID 469 (Q): CA 58.840 58.840 58.245 0.595 RESID 469 (Q): CB 29.979 29.979 29.052 0.927 RESID 469 (Q): H 7.583 7.583 8.835 -1.252 RESID 470 (N): N 113.087 113.087 115.598 -2.511 RESID 470 (N): HA 4.755 4.755 4.674 0.081 RESID 470 (N): C 174.624 174.624 174.838 -0.214 RESID 470 (N): CA 51.775 51.775 53.798 -2.023 RESID 470 (N): CB 36.942 36.942 38.875 -1.933 RESID 470 (N): H 8.004 8.004 7.934 0.070 RESID 471 (Q): N 114.386 114.386 113.748 0.638 RESID 471 (Q): HA 3.896 3.896 4.038 -0.142 RESID 471 (Q): C 175.183 175.183 174.686 0.497 RESID 471 (Q): CA 57.343 57.343 56.773 0.570 RESID 471 (Q): CB 26.442 26.442 26.638 -0.196 RESID 471 (Q): H 7.717 7.717 7.926 -0.209 RESID 472 (D): N 117.891 117.891 119.144 -1.253 RESID 472 (D): HA 4.707 4.707 4.513 0.194 RESID 472 (D): C 178.119 178.119 176.846 1.273 RESID 472 (D): CA 53.076 53.076 55.101 -2.025 RESID 472 (D): CB 40.766 40.766 40.931 -0.165 RESID 472 (D): H 8.307 8.307 7.982 0.325 RESID 473 (G): N 111.934 111.934 106.062 5.872 RESID 473 (G): C 173.396 173.396 173.060 0.336 RESID 473 (G): CA 45.965 45.965 45.612 0.353 RESID 473 (G): H 10.246 10.246 8.438 1.808 RESID 474 (C): N 115.791 115.791 117.858 -2.067 RESID 474 (C): HA 5.217 5.217 4.810 0.407 RESID 474 (C): C 173.223 173.223 173.298 -0.075 RESID 474 (C): CA 56.418 56.418 56.920 -0.502 RESID 474 (C): CB 32.139 32.139 28.813 3.326 RESID 474 (C): H 8.053 8.053 7.703 0.350 RESID 475 (I): N 126.777 126.777 128.561 -1.784 RESID 475 (I): HA 4.920 4.920 4.217 0.703 RESID 475 (I): C 175.966 175.966 175.088 0.878 RESID 475 (I): CA 60.210 60.210 60.851 -0.641 RESID 475 (I): CB 39.402 39.402 38.208 1.194 RESID 475 (I): H 9.786 9.786 8.419 1.367 RESID 476 (S): N 124.637 124.637 121.147 3.490 RESID 476 (S): HA 5.031 5.031 4.979 0.052 RESID 476 (S): C 175.478 175.478 175.725 -0.247 RESID 476 (S): CA 56.304 56.304 57.116 -0.812 RESID 476 (S): CB 66.365 66.365 65.769 0.596 RESID 476 (S): H 9.311 9.311 8.612 0.699 RESID 477 (R): N 122.760 122.760 122.007 0.753 RESID 477 (R): HA 3.571 3.571 3.720 -0.149 RESID 477 (R): C 178.251 178.251 178.539 -0.288 RESID 477 (R): CA 60.543 60.543 61.238 -0.695 RESID 477 (R): CB 29.754 29.754 29.666 0.087 RESID 477 (R): H 9.160 9.160 9.207 -0.047 RESID 478 (E): N 117.298 117.298 117.390 -0.092 RESID 478 (E): HA 3.956 3.956 4.063 -0.107 RESID 478 (E): C 180.022 180.022 178.966 1.056 RESID 478 (E): CA 60.330 60.330 59.631 0.699 RESID 478 (E): CB 29.259 29.259 29.060 0.199 RESID 478 (E): H 8.814 8.814 8.977 -0.163 RESID 479 (E): N 120.294 120.294 119.556 0.738 RESID 479 (E): HA 4.096 4.096 4.169 -0.073 RESID 479 (E): C 179.973 179.973 178.907 1.066 RESID 479 (E): CA 58.931 58.931 58.972 -0.041 RESID 479 (E): CB 29.504 29.504 29.520 -0.016 RESID 479 (E): H 7.914 7.914 7.780 0.134 RESID 480 (M): N 121.696 121.696 119.141 2.555 RESID 480 (M): HA 4.059 4.059 4.220 -0.161 RESID 480 (M): C 177.383 177.383 178.950 -1.567 RESID 480 (M): CA 59.972 59.972 59.404 0.568 RESID 480 (M): CB 32.724 32.724 33.068 -0.344 RESID 480 (M): H 8.380 8.380 8.055 0.325 RESID 481 (V): N 119.893 119.893 119.572 0.321 RESID 481 (V): HA 3.601 3.601 3.792 -0.191 RESID 481 (V): C 177.582 177.582 178.127 -0.545 RESID 481 (V): CA 67.684 67.684 66.073 1.611 RESID 481 (V): CB 32.296 32.296 30.468 1.828 RESID 481 (V): H 8.826 8.826 8.722 0.104 RESID 482 (S): N 112.628 112.628 115.996 -3.368 RESID 482 (S): HA 4.155 4.155 4.146 0.009 RESID 482 (S): C 176.886 176.886 176.967 -0.081 RESID 482 (S): CA 61.962 61.962 61.431 0.531 RESID 482 (S): CB 63.190 63.190 63.025 0.165 RESID 482 (S): H 8.199 8.199 7.951 0.248 RESID 483 (Y): N 120.666 120.666 122.125 -1.459 RESID 483 (Y): HA 4.109 4.109 4.200 -0.091 RESID 483 (Y): C 178.024 178.024 177.234 0.790 RESID 483 (Y): CA 61.735 61.735 61.706 0.029 RESID 483 (Y): CB 38.432 38.432 38.508 -0.076 RESID 483 (Y): H 7.967 7.967 8.081 -0.114 RESID 484 (F): N 119.814 119.814 119.616 0.198 RESID 484 (F): HA 4.123 4.123 4.279 -0.156 RESID 484 (F): C 178.276 178.276 176.879 1.397 RESID 484 (F): CA 61.529 61.529 62.094 -0.565 RESID 484 (F): CB 39.357 39.357 39.427 -0.070 RESID 484 (F): H 8.286 8.286 7.959 0.327 RESID 485 (L): N 119.328 119.328 117.797 1.531 RESID 485 (L): HA 4.131 4.131 4.387 -0.256 RESID 485 (L): C 179.345 179.345 179.646 -0.301 RESID 485 (L): CA 57.992 57.992 56.635 1.357 RESID 485 (L): CB 42.326 42.326 41.871 0.455 RESID 485 (L): H 8.545 8.545 8.233 0.312 RESID 486 (R): N 117.497 117.497 120.145 -2.648 RESID 486 (R): HA 4.339 4.339 4.041 0.298 RESID 486 (R): C 177.754 177.754 177.119 0.635 RESID 486 (R): CA 57.847 57.847 58.712 -0.865 RESID 486 (R): CB 30.408 30.408 30.430 -0.021 RESID 486 (R): H 7.874 7.874 8.104 -0.230 RESID 487 (S): N 114.803 114.803 113.731 1.072 RESID 487 (S): HA 4.483 4.483 4.390 0.093 RESID 487 (S): CA 58.424 58.424 58.028 0.396 RESID 487 (S): CB 63.587 63.587 62.626 0.961 RESID 487 (S): H 7.709 7.709 7.742 -0.033 RESID 489 (S): HA 4.403 4.403 4.524 -0.121 RESID 489 (S): C 175.352 175.352 174.590 0.762 RESID 489 (S): CA 59.994 59.994 59.604 0.390 RESID 489 (S): CB 63.674 63.674 63.895 -0.221 RESID 490 (V): N 119.206 119.206 119.112 0.094 RESID 490 (V): HA 4.135 4.135 4.260 -0.125 RESID 490 (V): C 176.712 176.712 176.240 0.472 RESID 490 (V): CA 63.171 63.171 62.736 0.436 RESID 490 (V): CB 32.586 32.586 32.357 0.229 RESID 490 (V): H 7.712 7.712 7.540 0.172 RESID 491 (L): N 121.134 121.134 121.819 -0.685 RESID 491 (L): HA 4.265 4.265 4.334 -0.069 RESID 491 (L): C 177.854 177.854 176.837 1.017 RESID 491 (L): CA 55.741 55.741 55.711 0.030 RESID 491 (L): CB 42.369 42.369 42.476 -0.107 RESID 491 (L): H 7.884 7.884 8.183 -0.299 RESID 492 (G): N 107.992 107.992 104.229 3.763 RESID 492 (G): C 175.077 175.077 173.137 1.940 RESID 492 (G): CA 46.322 46.322 44.510 1.812 RESID 492 (G): H 8.060 8.060 7.805 0.255 RESID 493 (G): N 108.638 108.638 106.998 1.640 RESID 493 (G): C 174.683 174.683 174.101 0.582 RESID 493 (G): CA 45.897 45.897 45.872 0.025 RESID 493 (G): H 8.232 8.232 8.081 0.151 RESID 494 (R): N 119.640 119.640 120.044 -0.404 RESID 494 (R): HA 4.318 4.318 4.650 -0.332 RESID 494 (R): C 176.335 176.335 176.864 -0.529 RESID 494 (R): CA 56.345 56.345 56.493 -0.148 RESID 494 (R): CB 30.953 30.953 31.088 -0.135 RESID 494 (R): H 7.967 7.967 8.373 -0.406 RESID 495 (M): N 119.079 119.079 120.247 -1.168 RESID 495 (M): HA 4.392 4.392 4.617 -0.225 RESID 495 (M): C 175.852 175.852 175.813 0.039 RESID 495 (M): CA 55.884 55.884 54.797 1.087 RESID 495 (M): CB 33.333 33.333 33.601 -0.268 RESID 495 (M): H 8.182 8.182 7.786 0.396 RESID 496 (G): N 108.581 108.581 109.672 -1.091 RESID 496 (G): C 172.922 172.922 174.122 -1.200 RESID 496 (G): CA 45.613 45.613 45.021 0.592 RESID 496 (G): H 8.036 8.036 8.642 -0.606 N HA C CA CB H RESID 419 (D): -1.972 -0.346 0.755 0.930 -2.389 -0.223 RESID 420 (Q): -2.661 0.269 -0.546 -2.100 0.317 -0.564 RESID 421 (A): 0.765 0.184 -0.159 -0.417 0.624 -0.224 RESID 422 (L): -1.313 0.168 -0.154 -0.979 0.198 -0.108 RESID 423 (V): 3.338 0.011 -0.616 -0.212 0.952 -0.620 RESID 424 (V): -2.074 0.002 -0.615 -0.450 1.026 -0.228 RESID 425 (E): 0.330 0.117 -0.254 0.739 0.140 0.073 RESID 426 (H): -1.518 0.010 0.412 -0.591 0.478 0.207 RESID 427 (I): 0.441 -0.069 0.177 -0.682 -0.367 -0.500 RESID 428 (E): 1.043 0.031 0.400 1.028 0.404 0.947 RESID 429 (K): 0.238 0.028 0.250 0.601 0.097 0.077 RESID 430 (M): 2.255 -0.058 0.487 -0.625 -0.435 0.176 RESID 431 (V): 1.386 -0.222 -0.430 0.537 0.425 0.513 RESID 432 (E): 1.246 -0.018 0.094 0.758 0.009 0.301 RESID 433 (S): -1.204 -0.021 -0.055 -0.127 0.014 -0.083 RESID 434 (V): 1.630 0.108 0.855 -0.080 -0.157 0.287 RESID 435 (F): -0.326 -0.434 1.340 1.447 -1.010 0.584 RESID 436 (R): 2.475 -0.026 0.723 1.274 0.124 0.557 RESID 437 (N): -4.689 0.013 -0.673 -1.036 1.817 -0.265 RESID 438 (F): -0.854 0.481 0.208 -0.489 1.166 0.269 RESID 439 (D): -1.170 -0.017 0.466 -0.229 -0.552 0.216 RESID 440 (V): 5.833 -0.200 0.923 1.331 0.940 -0.126 RESID 441 (D): -5.112 0.026 0.829 -1.630 -0.964 0.213 RESID 442 (G): -0.114 ----- 0.040 1.753 ----- 0.066 RESID 443 (D): 0.037 -0.093 1.338 -0.448 -0.701 0.318 RESID 444 (G): 6.454 ----- -0.161 0.362 ----- 2.436 RESID 445 (H): 1.356 0.561 -0.352 1.883 1.160 1.248 RESID 446 (I): 4.645 1.116 -0.402 -3.451 -1.480 1.596 RESID 447 (S): 6.484 0.167 -0.239 1.141 1.215 1.391 RESID 448 (Q): -5.566 -0.599 1.061 1.747 -0.560 -0.010 RESID 449 (E): -0.076 -0.015 0.915 0.799 0.690 0.337 RESID 450 (E): -0.059 0.101 0.484 -0.769 0.657 0.357 RESID 451 (F): 0.216 -0.420 -2.234 -0.339 0.200 0.630 RESID 452 (Q): -3.551 -0.297 -0.165 -0.751 -0.453 -0.335 RESID 453 (I): -1.403 -0.086 0.600 0.711 0.324 -0.753 RESID 454 (I): 0.270 -0.830 -0.140 -0.430 -0.055 -0.934 RESID 455 (R): -0.249 -0.445 -1.473 -0.826 -0.516 -0.013 RESID 456 (G): -0.137 ----- ----- 0.012 ----- -0.515 RESID 457 (N): -0.699 -0.164 -0.387 0.713 1.069 -0.359 RESID 458 (F): 0.496 -0.251 ----- -0.343 -0.764 -0.207 RESID 459 (P): ----- 0.157 0.433 1.371 -0.046 ----- RESID 460 (Y): -3.294 0.028 0.298 -1.633 -0.842 -1.032 RESID 461 (L): 1.994 -0.079 -1.041 1.198 0.442 0.012 RESID 462 (S): -2.222 0.028 -2.763 0.952 -0.183 -1.100 RESID 463 (A): -2.721 -0.087 -0.983 0.457 -0.420 -0.625 RESID 464 (F): 0.939 -1.156 -0.101 0.002 1.554 -0.174 RESID 465 (G): -1.273 ----- -0.518 -0.128 ----- 0.134 RESID 466 (D): -3.589 -0.349 -1.107 -0.801 -1.308 -0.195 RESID 467 (L): 3.193 -0.288 0.889 1.977 1.252 -0.824 RESID 468 (D): -0.516 -0.814 -0.037 -0.197 -2.969 -0.582 RESID 469 (Q): 1.547 -0.184 -0.150 0.595 0.927 -1.252 RESID 470 (N): -2.511 0.081 -0.214 -2.023 -1.933 0.070 RESID 471 (Q): 0.638 -0.142 0.497 0.570 -0.196 -0.209 RESID 472 (D): -1.253 0.194 1.273 -2.025 -0.165 0.325 RESID 473 (G): 5.872 ----- 0.336 0.353 ----- 1.808 RESID 474 (C): -2.067 0.407 -0.075 -0.502 3.326 0.350 RESID 475 (I): -1.784 0.703 0.878 -0.641 1.194 1.367 RESID 476 (S): 3.490 0.052 -0.247 -0.812 0.596 0.699 RESID 477 (R): 0.753 -0.149 -0.288 -0.695 0.087 -0.047 RESID 478 (E): -0.092 -0.107 1.056 0.699 0.199 -0.163 RESID 479 (E): 0.738 -0.073 1.066 -0.041 -0.016 0.134 RESID 480 (M): 2.555 -0.161 -1.567 0.568 -0.344 0.325 RESID 481 (V): 0.321 -0.191 -0.545 1.611 1.828 0.104 RESID 482 (S): -3.368 0.009 -0.081 0.531 0.165 0.248 RESID 483 (Y): -1.459 -0.091 0.790 0.029 -0.076 -0.114 RESID 484 (F): 0.198 -0.156 1.397 -0.565 -0.070 0.327 RESID 485 (L): 1.531 -0.256 -0.301 1.357 0.455 0.312 RESID 486 (R): -2.648 0.298 0.635 -0.865 -0.021 -0.230 RESID 487 (S): 1.072 0.093 ----- 0.396 0.961 -0.033 RESID 489 (S): ----- -0.121 0.762 0.390 -0.221 ----- RESID 490 (V): 0.094 -0.125 0.472 0.436 0.229 0.172 RESID 491 (L): -0.685 -0.069 1.017 0.030 -0.107 -0.299 RESID 492 (G): 3.763 ----- 1.940 1.812 ----- 0.255 RESID 493 (G): 1.640 ----- 0.582 0.025 ----- 0.151 RESID 494 (R): -0.404 -0.332 -0.529 -0.148 -0.135 -0.406 RESID 495 (M): -1.168 -0.225 0.039 1.087 -0.268 0.396 RESID 496 (G): -1.091 ----- -1.200 0.592 ----- -0.606 DATA CS_STAT_INFO N RMS: 2.458 ppm Count: 76 Average Difference: -0.050 +/- 2.474 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 86 Average Difference: 0.040 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 75 Average Difference: -0.107 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 1.026 ppm Count: 78 Average Difference: -0.093 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 70 Average Difference: -0.100 +/- 0.960 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 76 Average Difference: -0.084 +/- 0.636 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 418 (L): N 123.052 123.052 120.184 2.868 RESID 418 (L): HA 4.333 4.333 4.673 -0.340 RESID 418 (L): C 176.986 176.986 174.517 2.469 RESID 418 (L): CA 55.626 55.626 54.470 1.156 RESID 418 (L): CB 42.555 42.555 43.923 -1.368 RESID 418 (L): H 8.269 8.269 8.328 -0.059 RESID 419 (D): N 121.376 121.376 122.351 -0.975 RESID 419 (D): HA 4.548 4.548 4.892 -0.344 RESID 419 (D): C 176.934 176.934 176.255 0.679 RESID 419 (D): CA 54.872 54.872 54.225 0.647 RESID 419 (D): CB 41.483 41.483 43.610 -2.127 RESID 419 (D): H 8.158 8.158 8.460 -0.302 RESID 420 (Q): N 121.820 121.820 124.586 -2.766 RESID 420 (Q): HA 4.176 4.176 3.873 0.303 RESID 420 (Q): C 176.695 176.695 177.230 -0.535 RESID 420 (Q): CA 57.549 57.549 59.744 -2.195 RESID 420 (Q): CB 29.019 29.019 28.732 0.287 RESID 420 (Q): H 8.341 8.341 8.909 -0.568 RESID 421 (A): N 122.263 122.263 121.826 0.437 RESID 421 (A): HA 4.196 4.196 4.114 0.082 RESID 421 (A): C 179.531 179.531 179.740 -0.209 RESID 421 (A): CA 54.440 54.440 54.719 -0.279 RESID 421 (A): CB 18.732 18.732 18.011 0.721 RESID 421 (A): H 8.261 8.261 8.277 -0.016 RESID 422 (L): N 119.093 119.093 120.378 -1.285 RESID 422 (L): HA 4.256 4.256 4.070 0.186 RESID 422 (L): C 178.676 178.676 178.802 -0.126 RESID 422 (L): CA 56.796 56.796 57.758 -0.962 RESID 422 (L): CB 42.181 42.181 41.961 0.221 RESID 422 (L): H 7.864 7.864 7.888 -0.024 RESID 423 (V): N 120.494 120.494 117.186 3.308 RESID 423 (V): HA 3.833 3.833 3.842 -0.009 RESID 423 (V): C 177.630 177.630 178.271 -0.641 RESID 423 (V): CA 65.389 65.389 65.524 -0.135 RESID 423 (V): CB 32.144 32.144 31.181 0.963 RESID 423 (V): H 7.737 7.737 8.305 -0.568 RESID 424 (V): N 120.316 120.316 122.440 -2.124 RESID 424 (V): HA 3.608 3.608 3.602 0.006 RESID 424 (V): C 177.370 177.370 177.992 -0.622 RESID 424 (V): CA 66.814 66.814 67.249 -0.435 RESID 424 (V): CB 31.918 31.918 30.878 1.040 RESID 424 (V): H 8.046 8.046 8.281 -0.235 RESID 425 (E): N 119.932 119.932 119.126 0.806 RESID 425 (E): HA 4.132 4.132 4.008 0.124 RESID 425 (E): C 178.750 178.750 179.024 -0.274 RESID 425 (E): CA 59.845 59.845 59.427 0.418 RESID 425 (E): CB 29.765 29.765 29.672 0.093 RESID 425 (E): H 8.067 8.067 8.003 0.064 RESID 426 (H): N 118.098 118.098 118.632 -0.534 RESID 426 (H): HA 4.399 4.399 4.382 0.017 RESID 426 (H): C 178.250 178.250 177.574 0.676 RESID 426 (H): CA 59.312 59.312 59.876 -0.564 RESID 426 (H): CB 30.588 30.588 30.397 0.191 RESID 426 (H): H 8.001 8.001 7.788 0.213 RESID 427 (I): N 121.021 121.021 120.506 0.515 RESID 427 (I): HA 3.598 3.598 3.617 -0.019 RESID 427 (I): C 177.783 177.783 177.208 0.575 RESID 427 (I): CA 65.077 65.077 65.612 -0.535 RESID 427 (I): CB 37.551 37.551 37.881 -0.330 RESID 427 (I): H 8.253 8.253 8.776 -0.523 RESID 428 (E): N 120.313 120.313 119.697 0.616 RESID 428 (E): HA 3.825 3.825 3.764 0.061 RESID 428 (E): C 179.643 179.643 179.039 0.604 RESID 428 (E): CA 60.849 60.849 59.846 1.003 RESID 428 (E): CB 29.625 29.625 29.358 0.267 RESID 428 (E): H 8.875 8.875 7.876 0.999 RESID 429 (K): N 118.914 118.914 118.465 0.449 RESID 429 (K): HA 4.106 4.106 4.047 0.059 RESID 429 (K): C 179.481 179.481 179.350 0.131 RESID 429 (K): CA 59.398 59.398 58.924 0.474 RESID 429 (K): CB 32.418 32.418 32.286 0.132 RESID 429 (K): H 7.935 7.935 7.810 0.125 RESID 430 (M): N 122.087 122.087 119.465 2.622 RESID 430 (M): HA 4.169 4.169 4.255 -0.086 RESID 430 (M): C 178.777 178.777 178.523 0.254 RESID 430 (M): CA 58.973 58.973 58.058 0.915 RESID 430 (M): CB 32.650 32.650 32.164 0.486 RESID 430 (M): H 8.064 8.064 7.844 0.220 RESID 431 (V): N 120.613 120.613 119.167 1.446 RESID 431 (V): HA 3.627 3.627 3.858 -0.231 RESID 431 (V): C 177.704 177.704 178.334 -0.630 RESID 431 (V): CA 67.710 67.710 67.075 0.635 RESID 431 (V): CB 31.377 31.377 30.881 0.496 RESID 431 (V): H 8.811 8.811 8.317 0.494 RESID 432 (E): N 120.627 120.627 119.282 1.345 RESID 432 (E): HA 4.101 4.101 4.126 -0.025 RESID 432 (E): C 179.062 179.062 179.150 -0.088 RESID 432 (E): CA 59.981 59.981 59.442 0.539 RESID 432 (E): CB 29.408 29.408 29.484 -0.076 RESID 432 (E): H 8.360 8.360 8.004 0.356 RESID 433 (S): N 114.525 114.525 115.919 -1.394 RESID 433 (S): HA 4.273 4.273 4.263 0.010 RESID 433 (S): C 176.749 176.749 177.122 -0.373 RESID 433 (S): CA 61.815 61.815 62.217 -0.402 RESID 433 (S): CB 63.063 63.063 63.193 -0.130 RESID 433 (S): H 7.844 7.844 8.052 -0.208 RESID 434 (V): N 123.281 123.281 121.214 2.067 RESID 434 (V): HA 4.004 4.004 3.738 0.266 RESID 434 (V): C 178.399 178.399 177.579 0.820 RESID 434 (V): CA 66.853 66.853 66.599 0.254 RESID 434 (V): CB 31.652 31.652 31.777 -0.125 RESID 434 (V): H 8.386 8.386 8.116 0.270 RESID 435 (F): N 120.256 120.256 121.131 -0.875 RESID 435 (F): HA 3.906 3.906 4.266 -0.360 RESID 435 (F): C 178.180 178.180 177.736 0.444 RESID 435 (F): CA 63.014 63.014 61.703 1.311 RESID 435 (F): CB 38.578 38.578 39.262 -0.684 RESID 435 (F): H 8.798 8.798 8.207 0.591 RESID 436 (R): N 118.644 118.644 116.700 1.944 RESID 436 (R): HA 4.130 4.130 4.173 -0.043 RESID 436 (R): C 178.226 178.226 177.200 1.026 RESID 436 (R): CA 59.390 59.390 57.758 1.632 RESID 436 (R): CB 30.363 30.363 30.573 -0.210 RESID 436 (R): H 8.594 8.594 7.919 0.675 RESID 437 (N): N 112.869 112.869 117.598 -4.729 RESID 437 (N): HA 4.446 4.446 4.452 -0.006 RESID 437 (N): C 176.548 176.548 177.460 -0.912 RESID 437 (N): CA 55.250 55.250 56.161 -0.911 RESID 437 (N): CB 40.323 40.323 38.559 1.764 RESID 437 (N): H 7.674 7.674 7.893 -0.219 RESID 438 (F): N 113.891 113.891 116.404 -2.513 RESID 438 (F): HA 4.830 4.830 4.169 0.661 RESID 438 (F): C 175.581 175.581 175.404 0.177 RESID 438 (F): CA 58.737 58.737 61.105 -2.368 RESID 438 (F): CB 40.337 40.337 39.862 0.475 RESID 438 (F): H 8.279 8.279 8.018 0.261 RESID 439 (D): N 119.572 119.572 117.196 2.376 RESID 439 (D): HA 4.943 4.943 5.325 -0.382 RESID 439 (D): C 178.012 178.012 177.273 0.739 RESID 439 (D): CA 52.995 52.995 52.394 0.601 RESID 439 (D): CB 39.095 39.095 41.572 -2.477 RESID 439 (D): H 7.927 7.927 7.588 0.339 RESID 440 (V): N 123.541 123.541 117.965 5.576 RESID 440 (V): HA 3.764 3.764 3.998 -0.234 RESID 440 (V): C 177.624 177.624 176.395 1.229 RESID 440 (V): CA 65.458 65.458 63.621 1.837 RESID 440 (V): CB 32.290 32.290 31.212 1.078 RESID 440 (V): H 7.760 7.760 8.016 -0.256 RESID 441 (D): N 116.029 116.029 121.410 -5.381 RESID 441 (D): HA 4.650 4.650 4.471 0.179 RESID 441 (D): C 177.949 177.949 177.194 0.755 RESID 441 (D): CA 53.166 53.166 55.951 -2.785 RESID 441 (D): CB 39.954 39.954 40.922 -0.968 RESID 441 (D): H 8.119 8.119 7.882 0.237 RESID 442 (G): N 108.461 108.461 107.713 0.748 RESID 442 (G): C 175.001 175.001 174.643 0.358 RESID 442 (G): CA 47.435 47.435 45.115 2.320 RESID 442 (G): H 7.617 7.617 7.576 0.041 RESID 443 (D): N 119.849 119.849 120.203 -0.354 RESID 443 (D): HA 4.552 4.552 4.692 -0.140 RESID 443 (D): C 178.123 178.123 177.645 0.478 RESID 443 (D): CA 53.957 53.957 54.800 -0.843 RESID 443 (D): CB 40.451 40.451 41.989 -1.538 RESID 443 (D): H 8.314 8.314 8.818 -0.504 RESID 444 (G): N 113.680 113.680 109.229 4.451 RESID 444 (G): C 172.960 172.960 173.168 -0.208 RESID 444 (G): CA 46.102 46.102 45.711 0.391 RESID 444 (G): H 10.451 10.451 8.501 1.950 RESID 445 (H): N 116.367 116.367 116.590 -0.223 RESID 445 (H): HA 5.338 5.338 4.576 0.762 RESID 445 (H): C 173.475 173.475 173.944 -0.469 RESID 445 (H): CA 54.563 54.563 54.208 0.355 RESID 445 (H): CB 33.661 33.661 33.559 0.102 RESID 445 (H): H 8.293 8.293 7.311 0.982 RESID 446 (I): N 125.452 125.452 121.897 3.555 RESID 446 (I): HA 5.311 5.311 4.074 1.237 RESID 446 (I): C 176.057 176.057 175.321 0.736 RESID 446 (I): CA 57.605 57.605 61.176 -3.571 RESID 446 (I): CB 37.170 37.170 37.555 -0.385 RESID 446 (I): H 9.567 9.567 8.197 1.370 RESID 447 (S): N 126.253 126.253 120.690 5.563 RESID 447 (S): HA 4.968 4.968 4.876 0.092 RESID 447 (S): C 175.548 175.548 175.704 -0.156 RESID 447 (S): CA 57.003 57.003 57.002 0.001 RESID 447 (S): CB 66.155 66.155 65.542 0.613 RESID 447 (S): H 9.701 9.701 8.443 1.258 RESID 448 (Q): N 120.740 120.740 124.763 -4.023 RESID 448 (Q): HA 3.493 3.493 3.979 -0.486 RESID 448 (Q): C 178.768 178.768 177.934 0.834 RESID 448 (Q): CA 60.576 60.576 59.470 1.106 RESID 448 (Q): CB 27.836 27.836 28.001 -0.165 RESID 448 (Q): H 9.091 9.091 9.058 0.033 RESID 449 (E): N 119.449 119.449 119.329 0.120 RESID 449 (E): HA 4.066 4.066 4.105 -0.039 RESID 449 (E): C 179.987 179.987 179.175 0.812 RESID 449 (E): CA 60.213 60.213 59.635 0.578 RESID 449 (E): CB 29.779 29.779 28.925 0.854 RESID 449 (E): H 8.628 8.628 8.849 -0.221 RESID 450 (E): N 120.215 120.215 120.276 -0.061 RESID 450 (E): HA 4.216 4.216 4.132 0.084 RESID 450 (E): C 179.625 179.625 178.980 0.645 RESID 450 (E): CA 58.694 58.694 59.453 -0.759 RESID 450 (E): CB 30.049 30.049 29.335 0.714 RESID 450 (E): H 7.858 7.858 7.592 0.266 RESID 451 (F): N 119.867 119.867 120.326 -0.459 RESID 451 (F): HA 4.012 4.012 4.286 -0.274 RESID 451 (F): C 176.215 176.215 178.129 -1.914 RESID 451 (F): CA 61.206 61.206 61.675 -0.469 RESID 451 (F): CB 39.671 39.671 39.361 0.310 RESID 451 (F): H 9.079 9.079 8.677 0.402 RESID 452 (Q): N 116.266 116.266 119.512 -3.246 RESID 452 (Q): HA 3.902 3.902 4.147 -0.245 RESID 452 (Q): C 178.542 178.542 178.687 -0.145 RESID 452 (Q): CA 58.690 58.690 59.540 -0.850 RESID 452 (Q): CB 28.413 28.413 28.839 -0.426 RESID 452 (Q): H 7.774 7.774 8.140 -0.366 RESID 453 (I): N 117.601 117.601 119.301 -1.700 RESID 453 (I): HA 3.851 3.851 3.808 0.043 RESID 453 (I): C 178.934 178.934 178.333 0.601 RESID 453 (I): CA 63.157 63.157 64.820 -1.663 RESID 453 (I): CB 37.520 37.520 37.817 -0.297 RESID 453 (I): H 7.149 7.149 7.809 -0.660 RESID 454 (I): N 121.456 121.456 120.770 0.686 RESID 454 (I): HA 2.730 2.730 3.637 -0.907 RESID 454 (I): C 177.854 177.854 177.883 -0.029 RESID 454 (I): CA 65.428 65.428 65.551 -0.123 RESID 454 (I): CB 37.377 37.377 37.451 -0.074 RESID 454 (I): H 7.249 7.249 7.982 -0.733 RESID 455 (R): N 119.085 119.085 119.115 -0.030 RESID 455 (R): HA 3.704 3.704 3.929 -0.225 RESID 455 (R): C 177.365 177.365 178.678 -1.313 RESID 455 (R): CA 58.679 58.679 59.427 -0.748 RESID 455 (R): CB 29.675 29.675 30.209 -0.534 RESID 455 (R): H 8.040 8.040 7.989 0.051 RESID 456 (G): N 104.656 104.656 104.601 0.055 RESID 456 (G): CA 46.368 46.368 46.343 0.025 RESID 456 (G): H 7.478 7.478 7.887 -0.409 RESID 457 (N): N 117.474 117.474 117.807 -0.333 RESID 457 (N): HA 4.470 4.470 4.722 -0.252 RESID 457 (N): C 174.085 174.085 174.327 -0.242 RESID 457 (N): CA 54.623 54.623 53.392 1.230 RESID 457 (N): CB 40.800 40.800 39.889 0.911 RESID 457 (N): H 7.397 7.397 7.973 -0.576 RESID 458 (F): N 118.615 118.615 118.744 -0.129 RESID 458 (F): HA 4.809 4.809 5.000 -0.191 RESID 458 (F): CA 54.556 54.556 54.827 -0.271 RESID 458 (F): CB 39.483 39.483 40.007 -0.524 RESID 458 (F): H 7.810 7.810 7.903 -0.093 RESID 459 (P): HA 4.551 4.551 4.383 0.168 RESID 459 (P): C 176.134 176.134 175.890 0.244 RESID 459 (P): CA 64.625 64.625 63.920 0.705 RESID 459 (P): CB 31.824 31.824 31.910 -0.086 RESID 460 (Y): N 113.525 113.525 117.150 -3.625 RESID 460 (Y): HA 4.617 4.617 4.726 -0.109 RESID 460 (Y): C 176.048 176.048 175.304 0.744 RESID 460 (Y): CA 56.262 56.262 56.833 -0.571 RESID 460 (Y): CB 37.382 37.382 38.026 -0.644 RESID 460 (Y): H 6.927 6.927 7.997 -1.070 RESID 461 (L): N 122.870 122.870 121.379 1.491 RESID 461 (L): HA 4.396 4.396 4.473 -0.077 RESID 461 (L): C 176.439 176.439 177.217 -0.778 RESID 461 (L): CA 55.408 55.408 54.687 0.721 RESID 461 (L): CB 42.761 42.761 43.033 -0.272 RESID 461 (L): H 7.498 7.498 7.506 -0.008 RESID 462 (S): N 115.461 115.461 118.025 -2.564 RESID 462 (S): HA 4.450 4.450 4.537 -0.087 RESID 462 (S): C 171.432 171.432 173.676 -2.244 RESID 462 (S): CA 58.636 58.636 58.415 0.221 RESID 462 (S): CB 63.835 63.835 63.928 -0.093 RESID 462 (S): H 7.243 7.243 8.348 -1.105 RESID 463 (A): N 119.647 119.647 122.904 -3.257 RESID 463 (A): HA 4.394 4.394 4.551 -0.157 RESID 463 (A): C 177.154 177.154 178.057 -0.903 RESID 463 (A): CA 51.871 51.871 51.600 0.271 RESID 463 (A): CB 20.194 20.194 20.725 -0.531 RESID 463 (A): H 7.754 7.754 8.298 -0.544 RESID 464 (F): N 122.886 122.886 121.244 1.642 RESID 464 (F): HA 2.783 2.783 4.011 -1.228 RESID 464 (F): C 177.569 177.569 177.665 -0.096 RESID 464 (F): CA 62.131 62.131 61.691 0.440 RESID 464 (F): CB 40.165 40.165 38.382 1.783 RESID 464 (F): H 8.705 8.705 8.947 -0.242 RESID 465 (G): N 102.737 102.737 103.947 -1.210 RESID 465 (G): C 174.682 174.682 175.181 -0.499 RESID 465 (G): CA 46.454 46.454 46.736 -0.282 RESID 465 (G): H 8.819 8.819 8.722 0.097 RESID 466 (D): N 118.017 118.017 121.825 -3.808 RESID 466 (D): HA 4.396 4.396 4.702 -0.306 RESID 466 (D): C 176.851 176.851 177.621 -0.770 RESID 466 (D): CA 55.876 55.876 57.334 -1.458 RESID 466 (D): CB 40.479 40.479 41.396 -0.917 RESID 466 (D): H 7.380 7.380 7.604 -0.224 RESID 467 (L): N 118.358 118.358 113.949 4.409 RESID 467 (L): HA 4.061 4.061 4.396 -0.335 RESID 467 (L): C 177.993 177.993 176.845 1.148 RESID 467 (L): CA 58.324 58.324 56.444 1.880 RESID 467 (L): CB 43.102 43.102 41.926 1.176 RESID 467 (L): H 6.875 6.875 7.672 -0.797 RESID 468 (D): N 117.722 117.722 118.432 -0.710 RESID 468 (D): HA 4.396 4.396 5.118 -0.722 RESID 468 (D): C 176.521 176.521 176.166 0.355 RESID 468 (D): CA 52.775 52.775 53.134 -0.359 RESID 468 (D): CB 39.227 39.227 42.372 -3.145 RESID 468 (D): H 7.249 7.249 7.877 -0.628 RESID 469 (Q): N 126.239 126.239 126.065 0.174 RESID 469 (Q): HA 3.982 3.982 4.175 -0.193 RESID 469 (Q): C 177.062 177.062 177.145 -0.083 RESID 469 (Q): CA 58.840 58.840 58.292 0.548 RESID 469 (Q): CB 29.979 29.979 29.175 0.804 RESID 469 (Q): H 7.583 7.583 8.762 -1.179 RESID 470 (N): N 113.087 113.087 114.848 -1.761 RESID 470 (N): HA 4.755 4.755 4.681 0.074 RESID 470 (N): C 174.624 174.624 174.377 0.247 RESID 470 (N): CA 51.775 51.775 53.656 -1.881 RESID 470 (N): CB 36.942 36.942 38.917 -1.975 RESID 470 (N): H 8.004 8.004 8.339 -0.335 RESID 471 (Q): N 114.386 114.386 114.503 -0.117 RESID 471 (Q): HA 3.896 3.896 4.056 -0.160 RESID 471 (Q): C 175.183 175.183 175.266 -0.083 RESID 471 (Q): CA 57.343 57.343 56.866 0.477 RESID 471 (Q): CB 26.442 26.442 26.540 -0.098 RESID 471 (Q): H 7.717 7.717 7.803 -0.086 RESID 472 (D): N 117.891 117.891 118.675 -0.784 RESID 472 (D): HA 4.707 4.707 4.546 0.161 RESID 472 (D): C 178.119 178.119 176.910 1.209 RESID 472 (D): CA 53.076 53.076 54.936 -1.860 RESID 472 (D): CB 40.766 40.766 40.674 0.092 RESID 472 (D): H 8.307 8.307 8.308 -0.001 RESID 473 (G): N 111.934 111.934 106.636 5.298 RESID 473 (G): C 173.396 173.396 172.995 0.401 RESID 473 (G): CA 45.965 45.965 45.426 0.539 RESID 473 (G): H 10.246 10.246 8.195 2.051 RESID 474 (C): N 115.791 115.791 118.648 -2.857 RESID 474 (C): HA 5.217 5.217 4.587 0.630 RESID 474 (C): C 173.223 173.223 173.169 0.054 RESID 474 (C): CA 56.418 56.418 56.268 0.150 RESID 474 (C): CB 32.139 32.139 29.542 2.597 RESID 474 (C): H 8.053 8.053 7.680 0.373 RESID 475 (I): N 126.777 126.777 128.264 -1.487 RESID 475 (I): HA 4.920 4.920 4.265 0.655 RESID 475 (I): C 175.966 175.966 175.270 0.696 RESID 475 (I): CA 60.210 60.210 60.583 -0.373 RESID 475 (I): CB 39.402 39.402 37.816 1.586 RESID 475 (I): H 9.786 9.786 8.372 1.414 RESID 476 (S): N 124.637 124.637 123.146 1.491 RESID 476 (S): HA 5.031 5.031 5.112 -0.081 RESID 476 (S): C 175.478 175.478 175.434 0.044 RESID 476 (S): CA 56.304 56.304 56.821 -0.517 RESID 476 (S): CB 66.365 66.365 65.370 0.995 RESID 476 (S): H 9.311 9.311 8.684 0.627 RESID 477 (R): N 122.760 122.760 122.790 -0.030 RESID 477 (R): HA 3.571 3.571 3.789 -0.218 RESID 477 (R): C 178.251 178.251 178.543 -0.292 RESID 477 (R): CA 60.543 60.543 60.386 0.157 RESID 477 (R): CB 29.754 29.754 29.918 -0.164 RESID 477 (R): H 9.160 9.160 9.012 0.148 RESID 478 (E): N 117.298 117.298 117.405 -0.107 RESID 478 (E): HA 3.956 3.956 4.067 -0.111 RESID 478 (E): C 180.022 180.022 178.973 1.049 RESID 478 (E): CA 60.330 60.330 59.616 0.714 RESID 478 (E): CB 29.259 29.259 29.076 0.183 RESID 478 (E): H 8.814 8.814 8.987 -0.173 RESID 479 (E): N 120.294 120.294 119.653 0.641 RESID 479 (E): HA 4.096 4.096 4.172 -0.076 RESID 479 (E): C 179.973 179.973 178.888 1.085 RESID 479 (E): CA 58.931 58.931 58.997 -0.066 RESID 479 (E): CB 29.504 29.504 29.537 -0.033 RESID 479 (E): H 7.914 7.914 7.855 0.059 RESID 480 (M): N 121.696 121.696 119.115 2.581 RESID 480 (M): HA 4.059 4.059 4.247 -0.188 RESID 480 (M): C 177.383 177.383 178.943 -1.560 RESID 480 (M): CA 59.972 59.972 59.414 0.558 RESID 480 (M): CB 32.724 32.724 33.061 -0.337 RESID 480 (M): H 8.380 8.380 8.033 0.347 RESID 481 (V): N 119.893 119.893 119.611 0.282 RESID 481 (V): HA 3.601 3.601 3.777 -0.176 RESID 481 (V): C 177.582 177.582 178.190 -0.608 RESID 481 (V): CA 67.684 67.684 66.123 1.561 RESID 481 (V): CB 32.296 32.296 30.436 1.860 RESID 481 (V): H 8.826 8.826 8.718 0.108 RESID 482 (S): N 112.628 112.628 116.020 -3.392 RESID 482 (S): HA 4.155 4.155 4.158 -0.003 RESID 482 (S): C 176.886 176.886 177.040 -0.154 RESID 482 (S): CA 61.962 61.962 61.566 0.396 RESID 482 (S): CB 63.190 63.190 63.050 0.140 RESID 482 (S): H 8.199 8.199 7.938 0.261 RESID 483 (Y): N 120.666 120.666 121.910 -1.244 RESID 483 (Y): HA 4.109 4.109 4.195 -0.086 RESID 483 (Y): C 178.024 178.024 177.220 0.804 RESID 483 (Y): CA 61.735 61.735 61.670 0.065 RESID 483 (Y): CB 38.432 38.432 38.506 -0.074 RESID 483 (Y): H 7.967 7.967 8.159 -0.192 RESID 484 (F): N 119.814 119.814 118.724 1.090 RESID 484 (F): HA 4.123 4.123 4.307 -0.184 RESID 484 (F): C 178.276 178.276 176.478 1.798 RESID 484 (F): CA 61.529 61.529 61.803 -0.275 RESID 484 (F): CB 39.357 39.357 39.611 -0.254 RESID 484 (F): H 8.286 8.286 7.800 0.486 RESID 485 (L): N 119.328 119.328 117.636 1.692 RESID 485 (L): HA 4.131 4.131 4.244 -0.113 RESID 485 (L): C 179.345 179.345 178.558 0.787 RESID 485 (L): CA 57.992 57.992 55.958 2.034 RESID 485 (L): CB 42.326 42.326 42.587 -0.260 RESID 485 (L): H 8.545 8.545 8.159 0.386 RESID 486 (R): N 117.497 117.497 119.024 -1.527 RESID 486 (R): HA 4.339 4.339 4.031 0.308 RESID 486 (R): C 177.754 177.754 177.280 0.474 RESID 486 (R): CA 57.847 57.847 58.712 -0.865 RESID 486 (R): CB 30.408 30.408 30.435 -0.027 RESID 486 (R): H 7.874 7.874 8.076 -0.202 RESID 487 (S): N 114.803 114.803 112.768 2.035 RESID 487 (S): HA 4.483 4.483 4.308 0.175 RESID 487 (S): CA 58.424 58.424 57.583 0.841 RESID 487 (S): CB 63.587 63.587 63.218 0.369 RESID 487 (S): H 7.709 7.709 7.631 0.078 RESID 489 (S): HA 4.403 4.403 4.783 -0.380 RESID 489 (S): C 175.352 175.352 174.669 0.683 RESID 489 (S): CA 59.994 59.994 57.617 2.377 RESID 489 (S): CB 63.674 63.674 63.520 0.154 RESID 490 (V): N 119.206 119.206 122.956 -3.750 RESID 490 (V): HA 4.135 4.135 3.939 0.196 RESID 490 (V): C 176.712 176.712 176.694 0.018 RESID 490 (V): CA 63.171 63.171 64.340 -1.169 RESID 490 (V): CB 32.586 32.586 32.150 0.436 RESID 490 (V): H 7.712 7.712 8.602 -0.890 RESID 491 (L): N 121.134 121.134 119.775 1.359 RESID 491 (L): HA 4.265 4.265 4.480 -0.215 RESID 491 (L): C 177.854 177.854 176.776 1.078 RESID 491 (L): CA 55.741 55.741 55.601 0.140 RESID 491 (L): CB 42.369 42.369 43.614 -1.245 RESID 491 (L): H 7.884 7.884 7.871 0.013 RESID 492 (G): N 107.992 107.992 107.923 0.069 RESID 492 (G): C 175.077 175.077 174.462 0.615 RESID 492 (G): CA 46.322 46.322 44.973 1.349 RESID 492 (G): H 8.060 8.060 7.935 0.125 RESID 493 (G): N 108.638 108.638 108.324 0.314 RESID 493 (G): C 174.683 174.683 173.210 1.473 RESID 493 (G): CA 45.897 45.897 45.248 0.649 RESID 493 (G): H 8.232 8.232 8.221 0.011 RESID 494 (R): N 119.640 119.640 120.087 -0.447 RESID 494 (R): HA 4.318 4.318 4.630 -0.312 RESID 494 (R): C 176.335 176.335 175.361 0.974 RESID 494 (R): CA 56.345 56.345 55.673 0.672 RESID 494 (R): CB 30.953 30.953 31.927 -0.974 RESID 494 (R): H 7.967 7.967 8.331 -0.364 RESID 495 (M): N 119.079 119.079 120.499 -1.420 RESID 495 (M): HA 4.392 4.392 4.695 -0.303 RESID 495 (M): C 175.852 175.852 176.920 -1.068 RESID 495 (M): CA 55.884 55.884 55.415 0.469 RESID 495 (M): CB 33.333 33.333 33.621 -0.288 RESID 495 (M): H 8.182 8.182 8.632 -0.450 RESID 496 (G): N 108.581 108.581 111.070 -2.489 RESID 496 (G): C 172.922 172.922 173.693 -0.771 RESID 496 (G): CA 45.613 45.613 44.346 1.267 RESID 496 (G): H 8.036 8.036 8.542 -0.506 N HA C CA CB H RESID 419 (D): -0.975 -0.344 0.679 0.647 -2.127 -0.302 RESID 420 (Q): -2.766 0.303 -0.535 -2.195 0.287 -0.568 RESID 421 (A): 0.437 0.082 -0.209 -0.279 0.721 -0.016 RESID 422 (L): -1.285 0.186 -0.126 -0.962 0.221 -0.024 RESID 423 (V): 3.308 -0.009 -0.641 -0.135 0.963 -0.568 RESID 424 (V): -2.124 0.006 -0.622 -0.435 1.040 -0.235 RESID 425 (E): 0.806 0.124 -0.274 0.418 0.093 0.064 RESID 426 (H): -0.534 0.017 0.676 -0.564 0.191 0.213 RESID 427 (I): 0.515 -0.019 0.575 -0.535 -0.330 -0.523 RESID 428 (E): 0.616 0.061 0.604 1.003 0.267 0.999 RESID 429 (K): 0.449 0.059 0.131 0.474 0.132 0.125 RESID 430 (M): 2.622 -0.086 0.254 0.915 0.486 0.220 RESID 431 (V): 1.446 -0.231 -0.630 0.635 0.496 0.494 RESID 432 (E): 1.345 -0.025 -0.088 0.539 -0.076 0.356 RESID 433 (S): -1.394 0.010 -0.373 -0.402 -0.130 -0.208 RESID 434 (V): 2.067 0.266 0.820 0.254 -0.125 0.270 RESID 435 (F): -0.875 -0.360 0.444 1.311 -0.684 0.591 RESID 436 (R): 1.944 -0.043 1.026 1.632 -0.210 0.675 RESID 437 (N): -4.729 -0.006 -0.912 -0.911 1.764 -0.219 RESID 438 (F): -2.513 0.661 0.177 -2.368 0.475 0.261 RESID 439 (D): 2.376 -0.382 0.739 0.601 -2.477 0.339 RESID 440 (V): 5.576 -0.234 1.229 1.837 1.078 -0.256 RESID 441 (D): -5.381 0.179 0.755 -2.785 -0.968 0.237 RESID 442 (G): 0.748 ----- 0.358 2.320 ----- 0.041 RESID 443 (D): -0.354 -0.140 0.478 -0.843 -1.538 -0.504 RESID 444 (G): 4.451 ----- -0.208 0.391 ----- 1.950 RESID 445 (H): -0.223 0.762 -0.469 0.355 0.102 0.982 RESID 446 (I): 3.555 1.237 0.736 -3.571 -0.385 1.370 RESID 447 (S): 5.563 0.092 -0.156 0.001 0.613 1.258 RESID 448 (Q): -4.023 -0.486 0.834 1.106 -0.165 0.033 RESID 449 (E): 0.120 -0.039 0.812 0.578 0.854 -0.221 RESID 450 (E): -0.061 0.084 0.645 -0.759 0.714 0.266 RESID 451 (F): -0.459 -0.274 -1.914 -0.469 0.310 0.402 RESID 452 (Q): -3.246 -0.245 -0.145 -0.850 -0.426 -0.366 RESID 453 (I): -1.700 0.043 0.601 -1.663 -0.297 -0.660 RESID 454 (I): 0.686 -0.907 -0.029 -0.123 -0.074 -0.733 RESID 455 (R): -0.030 -0.225 -1.313 -0.748 -0.534 0.051 RESID 456 (G): 0.055 ----- ----- 0.025 ----- -0.409 RESID 457 (N): -0.333 -0.252 -0.242 1.230 0.911 -0.576 RESID 458 (F): -0.129 -0.191 ----- -0.271 -0.524 -0.093 RESID 459 (P): ----- 0.168 0.244 0.705 -0.086 ----- RESID 460 (Y): -3.625 -0.109 0.744 -0.571 -0.644 -1.070 RESID 461 (L): 1.491 -0.077 -0.778 0.721 -0.272 -0.008 RESID 462 (S): -2.564 -0.087 -2.244 0.221 -0.093 -1.105 RESID 463 (A): -3.257 -0.157 -0.903 0.271 -0.531 -0.544 RESID 464 (F): 1.642 -1.228 -0.096 0.440 1.783 -0.242 RESID 465 (G): -1.210 ----- -0.499 -0.282 ----- 0.097 RESID 466 (D): -3.808 -0.306 -0.770 -1.458 -0.917 -0.224 RESID 467 (L): 4.409 -0.335 1.148 1.880 1.176 -0.797 RESID 468 (D): -0.710 -0.722 0.355 -0.359 -3.145 -0.628 RESID 469 (Q): 0.174 -0.193 -0.083 0.548 0.804 -1.179 RESID 470 (N): -1.761 0.074 0.247 -1.881 -1.975 -0.335 RESID 471 (Q): -0.117 -0.160 -0.083 0.477 -0.098 -0.086 RESID 472 (D): -0.784 0.161 1.209 -1.860 0.092 -0.001 RESID 473 (G): 5.298 ----- 0.401 0.539 ----- 2.051 RESID 474 (C): -2.857 0.630 0.054 0.150 2.597 0.373 RESID 475 (I): -1.487 0.655 0.696 -0.373 1.586 1.414 RESID 476 (S): 1.491 -0.081 0.044 -0.517 0.995 0.627 RESID 477 (R): -0.030 -0.218 -0.292 0.157 -0.164 0.148 RESID 478 (E): -0.107 -0.111 1.049 0.714 0.183 -0.173 RESID 479 (E): 0.641 -0.076 1.085 -0.066 -0.033 0.059 RESID 480 (M): 2.581 -0.188 -1.560 0.558 -0.337 0.347 RESID 481 (V): 0.282 -0.176 -0.608 1.561 1.860 0.108 RESID 482 (S): -3.392 -0.003 -0.154 0.396 0.140 0.261 RESID 483 (Y): -1.244 -0.086 0.804 0.065 -0.074 -0.192 RESID 484 (F): 1.090 -0.184 1.798 -0.275 -0.254 0.486 RESID 485 (L): 1.692 -0.113 0.787 2.034 -0.260 0.386 RESID 486 (R): -1.527 0.308 0.474 -0.865 -0.027 -0.202 RESID 487 (S): 2.035 0.175 ----- 0.841 0.369 0.078 RESID 489 (S): ----- -0.380 0.683 2.377 0.154 ----- RESID 490 (V): -3.750 0.196 0.018 -1.169 0.436 -0.890 RESID 491 (L): 1.359 -0.215 1.078 0.140 -1.245 0.013 RESID 492 (G): 0.069 ----- 0.615 1.349 ----- 0.125 RESID 493 (G): 0.314 ----- 1.473 0.649 ----- 0.011 RESID 494 (R): -0.447 -0.312 0.974 0.672 -0.974 -0.364 RESID 495 (M): -1.420 -0.303 -1.068 0.469 -0.288 -0.450 RESID 496 (G): -2.489 ----- -0.771 1.267 ----- -0.506 DATA CS_STAT_INFO N RMS: 2.343 ppm Count: 76 Average Difference: 0.047 +/- 2.358 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 86 Average Difference: 0.024 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.833 ppm Count: 75 Average Difference: -0.163 +/- 0.823 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 78 Average Difference: -0.078 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 70 Average Difference: -0.001 +/- 0.974 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 76 Average Difference: -0.030 +/- 0.615 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 418 (L): N 123.052 123.052 121.732 1.320 RESID 418 (L): HA 4.333 4.333 4.531 -0.198 RESID 418 (L): C 176.986 176.986 176.923 0.063 RESID 418 (L): CA 55.626 55.626 55.591 0.035 RESID 418 (L): CB 42.555 42.555 42.940 -0.384 RESID 418 (L): H 8.269 8.269 8.451 -0.182 RESID 419 (D): N 121.376 121.376 119.561 1.815 RESID 419 (D): HA 4.548 4.548 4.830 -0.282 RESID 419 (D): C 176.934 176.934 177.320 -0.386 RESID 419 (D): CA 54.872 54.872 54.031 0.841 RESID 419 (D): CB 41.483 41.483 40.611 0.872 RESID 419 (D): H 8.158 8.158 8.567 -0.409 RESID 420 (Q): N 121.820 121.820 119.197 2.623 RESID 420 (Q): HA 4.176 4.176 3.921 0.255 RESID 420 (Q): C 176.695 176.695 177.556 -0.861 RESID 420 (Q): CA 57.549 57.549 58.774 -1.225 RESID 420 (Q): CB 29.019 29.019 28.038 0.981 RESID 420 (Q): H 8.341 8.341 8.421 -0.080 RESID 421 (A): N 122.263 122.263 122.064 0.199 RESID 421 (A): HA 4.196 4.196 4.032 0.164 RESID 421 (A): C 179.531 179.531 179.421 0.110 RESID 421 (A): CA 54.440 54.440 54.609 -0.169 RESID 421 (A): CB 18.732 18.732 18.218 0.514 RESID 421 (A): H 8.261 8.261 8.462 -0.201 RESID 422 (L): N 119.093 119.093 119.327 -0.234 RESID 422 (L): HA 4.256 4.256 4.005 0.251 RESID 422 (L): C 178.676 178.676 178.968 -0.292 RESID 422 (L): CA 56.796 56.796 57.611 -0.815 RESID 422 (L): CB 42.181 42.181 42.334 -0.153 RESID 422 (L): H 7.864 7.864 7.806 0.058 RESID 423 (V): N 120.494 120.494 117.411 3.083 RESID 423 (V): HA 3.833 3.833 3.845 -0.012 RESID 423 (V): C 177.630 177.630 178.316 -0.686 RESID 423 (V): CA 65.389 65.389 66.351 -0.962 RESID 423 (V): CB 32.144 32.144 31.598 0.546 RESID 423 (V): H 7.737 7.737 8.588 -0.851 RESID 424 (V): N 120.316 120.316 121.947 -1.631 RESID 424 (V): HA 3.608 3.608 3.559 0.049 RESID 424 (V): C 177.370 177.370 177.667 -0.297 RESID 424 (V): CA 66.814 66.814 67.742 -0.928 RESID 424 (V): CB 31.918 31.918 31.490 0.428 RESID 424 (V): H 8.046 8.046 7.988 0.058 RESID 425 (E): N 119.932 119.932 119.158 0.774 RESID 425 (E): HA 4.132 4.132 3.995 0.137 RESID 425 (E): C 178.750 178.750 178.820 -0.070 RESID 425 (E): CA 59.845 59.845 59.184 0.661 RESID 425 (E): CB 29.765 29.765 29.707 0.058 RESID 425 (E): H 8.067 8.067 7.886 0.181 RESID 426 (H): N 118.098 118.098 119.262 -1.164 RESID 426 (H): HA 4.399 4.399 4.385 0.014 RESID 426 (H): C 178.250 178.250 177.920 0.330 RESID 426 (H): CA 59.312 59.312 59.685 -0.373 RESID 426 (H): CB 30.588 30.588 30.395 0.193 RESID 426 (H): H 8.001 8.001 7.772 0.229 RESID 427 (I): N 121.021 121.021 120.355 0.666 RESID 427 (I): HA 3.598 3.598 3.531 0.067 RESID 427 (I): C 177.783 177.783 177.405 0.378 RESID 427 (I): CA 65.077 65.077 65.594 -0.517 RESID 427 (I): CB 37.551 37.551 38.013 -0.462 RESID 427 (I): H 8.253 8.253 8.738 -0.485 RESID 428 (E): N 120.313 120.313 119.397 0.916 RESID 428 (E): HA 3.825 3.825 3.795 0.030 RESID 428 (E): C 179.643 179.643 179.175 0.468 RESID 428 (E): CA 60.849 60.849 59.817 1.032 RESID 428 (E): CB 29.625 29.625 29.237 0.388 RESID 428 (E): H 8.875 8.875 7.955 0.920 RESID 429 (K): N 118.914 118.914 118.651 0.263 RESID 429 (K): HA 4.106 4.106 4.034 0.072 RESID 429 (K): C 179.481 179.481 179.166 0.315 RESID 429 (K): CA 59.398 59.398 58.819 0.579 RESID 429 (K): CB 32.418 32.418 32.271 0.147 RESID 429 (K): H 7.935 7.935 7.800 0.135 RESID 430 (M): N 122.087 122.087 119.397 2.690 RESID 430 (M): HA 4.169 4.169 4.168 0.001 RESID 430 (M): C 178.777 178.777 178.262 0.515 RESID 430 (M): CA 58.973 58.973 57.860 1.113 RESID 430 (M): CB 32.650 32.650 31.879 0.771 RESID 430 (M): H 8.064 8.064 7.710 0.354 RESID 431 (V): N 120.613 120.613 118.663 1.950 RESID 431 (V): HA 3.627 3.627 3.576 0.051 RESID 431 (V): C 177.704 177.704 178.200 -0.496 RESID 431 (V): CA 67.710 67.710 66.564 1.146 RESID 431 (V): CB 31.377 31.377 30.466 0.911 RESID 431 (V): H 8.811 8.811 7.880 0.931 RESID 432 (E): N 120.627 120.627 119.508 1.119 RESID 432 (E): HA 4.101 4.101 4.139 -0.038 RESID 432 (E): C 179.062 179.062 178.965 0.097 RESID 432 (E): CA 59.981 59.981 59.292 0.689 RESID 432 (E): CB 29.408 29.408 29.379 0.029 RESID 432 (E): H 8.360 8.360 7.949 0.411 RESID 433 (S): N 114.525 114.525 115.698 -1.173 RESID 433 (S): HA 4.273 4.273 4.281 -0.008 RESID 433 (S): C 176.749 176.749 176.807 -0.058 RESID 433 (S): CA 61.815 61.815 61.727 0.087 RESID 433 (S): CB 63.063 63.063 63.074 -0.011 RESID 433 (S): H 7.844 7.844 7.867 -0.023 RESID 434 (V): N 123.281 123.281 121.789 1.492 RESID 434 (V): HA 4.004 4.004 3.886 0.118 RESID 434 (V): C 178.399 178.399 177.677 0.722 RESID 434 (V): CA 66.853 66.853 66.655 0.198 RESID 434 (V): CB 31.652 31.652 31.837 -0.185 RESID 434 (V): H 8.386 8.386 8.216 0.170 RESID 435 (F): N 120.256 120.256 119.914 0.342 RESID 435 (F): HA 3.906 3.906 4.364 -0.458 RESID 435 (F): C 178.180 178.180 176.268 1.912 RESID 435 (F): CA 63.014 63.014 60.950 2.064 RESID 435 (F): CB 38.578 38.578 39.505 -0.927 RESID 435 (F): H 8.798 8.798 8.344 0.454 RESID 436 (R): N 118.644 118.644 116.233 2.411 RESID 436 (R): HA 4.130 4.130 3.995 0.135 RESID 436 (R): C 178.226 178.226 176.987 1.239 RESID 436 (R): CA 59.390 59.390 57.655 1.735 RESID 436 (R): CB 30.363 30.363 30.364 -0.001 RESID 436 (R): H 8.594 8.594 7.970 0.624 RESID 437 (N): N 112.869 112.869 117.470 -4.601 RESID 437 (N): HA 4.446 4.446 4.380 0.066 RESID 437 (N): C 176.548 176.548 177.229 -0.681 RESID 437 (N): CA 55.250 55.250 56.311 -1.061 RESID 437 (N): CB 40.323 40.323 38.493 1.830 RESID 437 (N): H 7.674 7.674 7.911 -0.237 RESID 438 (F): N 113.891 113.891 114.036 -0.145 RESID 438 (F): HA 4.830 4.830 4.430 0.400 RESID 438 (F): C 175.581 175.581 174.671 0.910 RESID 438 (F): CA 58.737 58.737 59.199 -0.462 RESID 438 (F): CB 40.337 40.337 39.641 0.696 RESID 438 (F): H 8.279 8.279 7.991 0.288 RESID 439 (D): N 119.572 119.572 119.331 0.241 RESID 439 (D): HA 4.943 4.943 5.051 -0.108 RESID 439 (D): C 178.012 178.012 177.117 0.895 RESID 439 (D): CA 52.995 52.995 53.096 -0.102 RESID 439 (D): CB 39.095 39.095 39.841 -0.746 RESID 439 (D): H 7.927 7.927 7.204 0.723 RESID 440 (V): N 123.541 123.541 121.215 2.326 RESID 440 (V): HA 3.764 3.764 3.899 -0.135 RESID 440 (V): C 177.624 177.624 176.911 0.713 RESID 440 (V): CA 65.458 65.458 64.758 0.700 RESID 440 (V): CB 32.290 32.290 31.777 0.513 RESID 440 (V): H 7.760 7.760 8.004 -0.244 RESID 441 (D): N 116.029 116.029 118.909 -2.880 RESID 441 (D): HA 4.650 4.650 4.605 0.045 RESID 441 (D): C 177.949 177.949 177.000 0.949 RESID 441 (D): CA 53.166 53.166 54.237 -1.071 RESID 441 (D): CB 39.954 39.954 41.734 -1.780 RESID 441 (D): H 8.119 8.119 7.753 0.366 RESID 442 (G): N 108.461 108.461 108.801 -0.340 RESID 442 (G): C 175.001 175.001 174.521 0.480 RESID 442 (G): CA 47.435 47.435 45.680 1.755 RESID 442 (G): H 7.617 7.617 7.567 0.050 RESID 443 (D): N 119.849 119.849 119.668 0.181 RESID 443 (D): HA 4.552 4.552 4.701 -0.149 RESID 443 (D): C 178.123 178.123 176.342 1.781 RESID 443 (D): CA 53.957 53.957 53.870 0.087 RESID 443 (D): CB 40.451 40.451 42.349 -1.898 RESID 443 (D): H 8.314 8.314 8.762 -0.448 RESID 444 (G): N 113.680 113.680 107.378 6.302 RESID 444 (G): C 172.960 172.960 172.684 0.276 RESID 444 (G): CA 46.102 46.102 45.984 0.118 RESID 444 (G): H 10.451 10.451 8.100 2.351 RESID 445 (H): N 116.367 116.367 114.550 1.817 RESID 445 (H): HA 5.338 5.338 5.318 0.020 RESID 445 (H): C 173.475 173.475 174.265 -0.790 RESID 445 (H): CA 54.563 54.563 52.608 1.954 RESID 445 (H): CB 33.661 33.661 32.405 1.256 RESID 445 (H): H 8.293 8.293 7.014 1.279 RESID 446 (I): N 125.452 125.452 121.016 4.436 RESID 446 (I): HA 5.311 5.311 4.353 0.958 RESID 446 (I): C 176.057 176.057 176.247 -0.190 RESID 446 (I): CA 57.605 57.605 59.419 -1.814 RESID 446 (I): CB 37.170 37.170 35.467 1.703 RESID 446 (I): H 9.567 9.567 8.576 0.991 RESID 447 (S): N 126.253 126.253 121.110 5.143 RESID 447 (S): HA 4.968 4.968 4.597 0.371 RESID 447 (S): C 175.548 175.548 176.041 -0.493 RESID 447 (S): CA 57.003 57.003 57.875 -0.872 RESID 447 (S): CB 66.155 66.155 64.475 1.681 RESID 447 (S): H 9.701 9.701 8.215 1.486 RESID 448 (Q): N 120.740 120.740 125.322 -4.582 RESID 448 (Q): HA 3.493 3.493 4.072 -0.579 RESID 448 (Q): C 178.768 178.768 177.693 1.075 RESID 448 (Q): CA 60.576 60.576 59.104 1.472 RESID 448 (Q): CB 27.836 27.836 28.270 -0.434 RESID 448 (Q): H 9.091 9.091 9.086 0.005 RESID 449 (E): N 119.449 119.449 119.814 -0.365 RESID 449 (E): HA 4.066 4.066 4.070 -0.004 RESID 449 (E): C 179.987 179.987 178.996 0.991 RESID 449 (E): CA 60.213 60.213 59.311 0.902 RESID 449 (E): CB 29.779 29.779 29.104 0.675 RESID 449 (E): H 8.628 8.628 8.407 0.221 RESID 450 (E): N 120.215 120.215 120.211 0.004 RESID 450 (E): HA 4.216 4.216 4.070 0.146 RESID 450 (E): C 179.625 179.625 179.127 0.498 RESID 450 (E): CA 58.694 58.694 59.250 -0.556 RESID 450 (E): CB 30.049 30.049 29.533 0.516 RESID 450 (E): H 7.858 7.858 7.588 0.270 RESID 451 (F): N 119.867 119.867 119.766 0.101 RESID 451 (F): HA 4.012 4.012 4.403 -0.391 RESID 451 (F): C 176.215 176.215 178.076 -1.861 RESID 451 (F): CA 61.206 61.206 61.383 -0.177 RESID 451 (F): CB 39.671 39.671 39.507 0.164 RESID 451 (F): H 9.079 9.079 8.222 0.857 RESID 452 (Q): N 116.266 116.266 119.606 -3.340 RESID 452 (Q): HA 3.902 3.902 4.225 -0.323 RESID 452 (Q): C 178.542 178.542 178.842 -0.300 RESID 452 (Q): CA 58.690 58.690 59.333 -0.643 RESID 452 (Q): CB 28.413 28.413 28.611 -0.198 RESID 452 (Q): H 7.774 7.774 8.217 -0.443 RESID 453 (I): N 117.601 117.601 118.808 -1.207 RESID 453 (I): HA 3.851 3.851 3.954 -0.103 RESID 453 (I): C 178.934 178.934 178.373 0.561 RESID 453 (I): CA 63.157 63.157 62.095 1.062 RESID 453 (I): CB 37.520 37.520 37.175 0.345 RESID 453 (I): H 7.149 7.149 7.845 -0.696 RESID 454 (I): N 121.456 121.456 121.035 0.421 RESID 454 (I): HA 2.730 2.730 3.535 -0.805 RESID 454 (I): C 177.854 177.854 177.962 -0.108 RESID 454 (I): CA 65.428 65.428 65.620 -0.191 RESID 454 (I): CB 37.377 37.377 37.290 0.087 RESID 454 (I): H 7.249 7.249 8.059 -0.810 RESID 455 (R): N 119.085 119.085 119.120 -0.035 RESID 455 (R): HA 3.704 3.704 4.217 -0.513 RESID 455 (R): C 177.365 177.365 178.814 -1.449 RESID 455 (R): CA 58.679 58.679 59.313 -0.634 RESID 455 (R): CB 29.675 29.675 30.131 -0.456 RESID 455 (R): H 8.040 8.040 7.946 0.094 RESID 456 (G): N 104.656 104.656 104.932 -0.276 RESID 456 (G): CA 46.368 46.368 46.259 0.109 RESID 456 (G): H 7.478 7.478 7.785 -0.307 RESID 457 (N): N 117.474 117.474 117.920 -0.446 RESID 457 (N): HA 4.470 4.470 4.638 -0.168 RESID 457 (N): C 174.085 174.085 174.289 -0.204 RESID 457 (N): CA 54.623 54.623 53.618 1.005 RESID 457 (N): CB 40.800 40.800 39.927 0.873 RESID 457 (N): H 7.397 7.397 7.775 -0.378 RESID 458 (F): N 118.615 118.615 117.981 0.634 RESID 458 (F): HA 4.809 4.809 4.987 -0.178 RESID 458 (F): CA 54.556 54.556 54.880 -0.324 RESID 458 (F): CB 39.483 39.483 40.018 -0.535 RESID 458 (F): H 7.810 7.810 8.017 -0.207 RESID 459 (P): HA 4.551 4.551 4.455 0.096 RESID 459 (P): C 176.134 176.134 175.873 0.261 RESID 459 (P): CA 64.625 64.625 63.313 1.312 RESID 459 (P): CB 31.824 31.824 31.860 -0.036 RESID 460 (Y): N 113.525 113.525 117.626 -4.101 RESID 460 (Y): HA 4.617 4.617 4.560 0.057 RESID 460 (Y): C 176.048 176.048 175.181 0.867 RESID 460 (Y): CA 56.262 56.262 58.113 -1.851 RESID 460 (Y): CB 37.382 37.382 38.551 -1.169 RESID 460 (Y): H 6.927 6.927 7.944 -1.017 RESID 461 (L): N 122.870 122.870 121.301 1.569 RESID 461 (L): HA 4.396 4.396 4.506 -0.110 RESID 461 (L): C 176.439 176.439 177.242 -0.803 RESID 461 (L): CA 55.408 55.408 54.058 1.350 RESID 461 (L): CB 42.761 42.761 42.070 0.691 RESID 461 (L): H 7.498 7.498 7.504 -0.006 RESID 462 (S): N 115.461 115.461 118.766 -3.305 RESID 462 (S): HA 4.450 4.450 4.409 0.041 RESID 462 (S): C 171.432 171.432 173.849 -2.417 RESID 462 (S): CA 58.636 58.636 57.378 1.258 RESID 462 (S): CB 63.835 63.835 63.703 0.132 RESID 462 (S): H 7.243 7.243 8.270 -1.027 RESID 463 (A): N 119.647 119.647 121.945 -2.298 RESID 463 (A): HA 4.394 4.394 4.428 -0.034 RESID 463 (A): C 177.154 177.154 178.269 -1.115 RESID 463 (A): CA 51.871 51.871 51.385 0.486 RESID 463 (A): CB 20.194 20.194 20.413 -0.219 RESID 463 (A): H 7.754 7.754 8.171 -0.417 RESID 464 (F): N 122.886 122.886 121.219 1.667 RESID 464 (F): HA 2.783 2.783 3.796 -1.013 RESID 464 (F): C 177.569 177.569 177.403 0.166 RESID 464 (F): CA 62.131 62.131 62.633 -0.502 RESID 464 (F): CB 40.165 40.165 38.664 1.501 RESID 464 (F): H 8.705 8.705 8.928 -0.223 RESID 465 (G): N 102.737 102.737 105.201 -2.464 RESID 465 (G): C 174.682 174.682 175.196 -0.514 RESID 465 (G): CA 46.454 46.454 46.380 0.074 RESID 465 (G): H 8.819 8.819 8.528 0.291 RESID 466 (D): N 118.017 118.017 120.939 -2.922 RESID 466 (D): HA 4.396 4.396 4.578 -0.182 RESID 466 (D): C 176.851 176.851 177.631 -0.780 RESID 466 (D): CA 55.876 55.876 56.448 -0.572 RESID 466 (D): CB 40.479 40.479 41.880 -1.401 RESID 466 (D): H 7.380 7.380 7.820 -0.440 RESID 467 (L): N 118.358 118.358 116.554 1.804 RESID 467 (L): HA 4.061 4.061 3.687 0.374 RESID 467 (L): C 177.993 177.993 177.013 0.980 RESID 467 (L): CA 58.324 58.324 56.603 1.721 RESID 467 (L): CB 43.102 43.102 41.991 1.111 RESID 467 (L): H 6.875 6.875 7.446 -0.571 RESID 468 (D): N 117.722 117.722 117.610 0.112 RESID 468 (D): HA 4.396 4.396 4.835 -0.439 RESID 468 (D): C 176.521 176.521 176.667 -0.146 RESID 468 (D): CA 52.775 52.775 53.059 -0.284 RESID 468 (D): CB 39.227 39.227 42.452 -3.225 RESID 468 (D): H 7.249 7.249 7.750 -0.501 RESID 469 (Q): N 126.239 126.239 125.539 0.700 RESID 469 (Q): HA 3.982 3.982 4.153 -0.171 RESID 469 (Q): C 177.062 177.062 177.187 -0.125 RESID 469 (Q): CA 58.840 58.840 58.539 0.301 RESID 469 (Q): CB 29.979 29.979 29.068 0.911 RESID 469 (Q): H 7.583 7.583 8.956 -1.373 RESID 470 (N): N 113.087 113.087 115.370 -2.283 RESID 470 (N): HA 4.755 4.755 4.714 0.041 RESID 470 (N): C 174.624 174.624 174.490 0.134 RESID 470 (N): CA 51.775 51.775 53.927 -2.152 RESID 470 (N): CB 36.942 36.942 38.887 -1.945 RESID 470 (N): H 8.004 8.004 8.051 -0.047 RESID 471 (Q): N 114.386 114.386 114.795 -0.409 RESID 471 (Q): HA 3.896 3.896 4.056 -0.160 RESID 471 (Q): C 175.183 175.183 175.150 0.033 RESID 471 (Q): CA 57.343 57.343 56.913 0.430 RESID 471 (Q): CB 26.442 26.442 26.439 0.003 RESID 471 (Q): H 7.717 7.717 7.852 -0.135 RESID 472 (D): N 117.891 117.891 119.166 -1.275 RESID 472 (D): HA 4.707 4.707 4.638 0.069 RESID 472 (D): C 178.119 178.119 176.733 1.386 RESID 472 (D): CA 53.076 53.076 54.038 -0.962 RESID 472 (D): CB 40.766 40.766 40.976 -0.210 RESID 472 (D): H 8.307 8.307 7.721 0.586 RESID 473 (G): N 111.934 111.934 106.868 5.066 RESID 473 (G): C 173.396 173.396 173.696 -0.300 RESID 473 (G): CA 45.965 45.965 45.680 0.285 RESID 473 (G): H 10.246 10.246 8.424 1.822 RESID 474 (C): N 115.791 115.791 117.688 -1.897 RESID 474 (C): HA 5.217 5.217 4.948 0.269 RESID 474 (C): C 173.223 173.223 173.451 -0.228 RESID 474 (C): CA 56.418 56.418 58.228 -1.810 RESID 474 (C): CB 32.139 32.139 29.648 2.491 RESID 474 (C): H 8.053 8.053 7.766 0.287 RESID 475 (I): N 126.777 126.777 125.288 1.489 RESID 475 (I): HA 4.920 4.920 4.561 0.359 RESID 475 (I): C 175.966 175.966 175.275 0.691 RESID 475 (I): CA 60.210 60.210 60.457 -0.247 RESID 475 (I): CB 39.402 39.402 40.441 -1.039 RESID 475 (I): H 9.786 9.786 8.555 1.231 RESID 476 (S): N 124.637 124.637 120.599 4.038 RESID 476 (S): HA 5.031 5.031 5.363 -0.332 RESID 476 (S): C 175.478 175.478 175.896 -0.418 RESID 476 (S): CA 56.304 56.304 56.347 -0.043 RESID 476 (S): CB 66.365 66.365 65.789 0.576 RESID 476 (S): H 9.311 9.311 8.565 0.746 RESID 477 (R): N 122.760 122.760 121.211 1.549 RESID 477 (R): HA 3.571 3.571 3.324 0.247 RESID 477 (R): C 178.251 178.251 178.158 0.093 RESID 477 (R): CA 60.543 60.543 59.726 0.817 RESID 477 (R): CB 29.754 29.754 28.868 0.886 RESID 477 (R): H 9.160 9.160 9.075 0.085 RESID 478 (E): N 117.298 117.298 119.677 -2.379 RESID 478 (E): HA 3.956 3.956 3.973 -0.017 RESID 478 (E): C 180.022 180.022 178.945 1.077 RESID 478 (E): CA 60.330 60.330 60.012 0.318 RESID 478 (E): CB 29.259 29.259 29.045 0.214 RESID 478 (E): H 8.814 8.814 8.642 0.172 RESID 479 (E): N 120.294 120.294 118.547 1.747 RESID 479 (E): HA 4.096 4.096 4.201 -0.105 RESID 479 (E): C 179.973 179.973 178.964 1.009 RESID 479 (E): CA 58.931 58.931 59.481 -0.550 RESID 479 (E): CB 29.504 29.504 29.014 0.490 RESID 479 (E): H 7.914 7.914 8.353 -0.439 RESID 480 (M): N 121.696 121.696 119.262 2.434 RESID 480 (M): HA 4.059 4.059 4.104 -0.045 RESID 480 (M): C 177.383 177.383 179.003 -1.620 RESID 480 (M): CA 59.972 59.972 59.774 0.198 RESID 480 (M): CB 32.724 32.724 33.032 -0.309 RESID 480 (M): H 8.380 8.380 7.841 0.539 RESID 481 (V): N 119.893 119.893 120.032 -0.139 RESID 481 (V): HA 3.601 3.601 3.706 -0.105 RESID 481 (V): C 177.582 177.582 177.863 -0.281 RESID 481 (V): CA 67.684 67.684 67.823 -0.139 RESID 481 (V): CB 32.296 32.296 31.488 0.808 RESID 481 (V): H 8.826 8.826 8.736 0.090 RESID 482 (S): N 112.628 112.628 116.093 -3.465 RESID 482 (S): HA 4.155 4.155 4.125 0.030 RESID 482 (S): C 176.886 176.886 176.858 0.028 RESID 482 (S): CA 61.962 61.962 62.161 -0.199 RESID 482 (S): CB 63.190 63.190 63.010 0.180 RESID 482 (S): H 8.199 8.199 8.260 -0.061 RESID 483 (Y): N 120.666 120.666 120.542 0.124 RESID 483 (Y): HA 4.109 4.109 4.201 -0.092 RESID 483 (Y): C 178.024 178.024 177.554 0.470 RESID 483 (Y): CA 61.735 61.735 61.630 0.105 RESID 483 (Y): CB 38.432 38.432 38.359 0.073 RESID 483 (Y): H 7.967 7.967 8.096 -0.129 RESID 484 (F): N 119.814 119.814 119.678 0.136 RESID 484 (F): HA 4.123 4.123 4.267 -0.144 RESID 484 (F): C 178.276 178.276 176.954 1.322 RESID 484 (F): CA 61.529 61.529 62.243 -0.714 RESID 484 (F): CB 39.357 39.357 39.424 -0.067 RESID 484 (F): H 8.286 8.286 7.946 0.340 RESID 485 (L): N 119.328 119.328 118.554 0.774 RESID 485 (L): HA 4.131 4.131 4.350 -0.219 RESID 485 (L): C 179.345 179.345 179.582 -0.237 RESID 485 (L): CA 57.992 57.992 56.248 1.744 RESID 485 (L): CB 42.326 42.326 42.196 0.130 RESID 485 (L): H 8.545 8.545 8.297 0.248 RESID 486 (R): N 117.497 117.497 119.834 -2.337 RESID 486 (R): HA 4.339 4.339 4.062 0.277 RESID 486 (R): C 177.754 177.754 177.323 0.431 RESID 486 (R): CA 57.847 57.847 58.751 -0.904 RESID 486 (R): CB 30.408 30.408 30.408 -0.000 RESID 486 (R): H 7.874 7.874 8.080 -0.206 RESID 487 (S): N 114.803 114.803 112.443 2.360 RESID 487 (S): HA 4.483 4.483 4.452 0.031 RESID 487 (S): CA 58.424 58.424 58.411 0.013 RESID 487 (S): CB 63.587 63.587 63.283 0.304 RESID 487 (S): H 7.709 7.709 7.822 -0.113 RESID 489 (S): HA 4.403 4.403 4.544 -0.141 RESID 489 (S): C 175.352 175.352 174.468 0.884 RESID 489 (S): CA 59.994 59.994 59.271 0.723 RESID 489 (S): CB 63.674 63.674 63.714 -0.040 RESID 490 (V): N 119.206 119.206 120.706 -1.500 RESID 490 (V): HA 4.135 4.135 4.249 -0.114 RESID 490 (V): C 176.712 176.712 174.839 1.873 RESID 490 (V): CA 63.171 63.171 62.951 0.220 RESID 490 (V): CB 32.586 32.586 32.666 -0.081 RESID 490 (V): H 7.712 7.712 7.892 -0.180 RESID 491 (L): N 121.134 121.134 125.183 -4.049 RESID 491 (L): HA 4.265 4.265 4.596 -0.331 RESID 491 (L): C 177.854 177.854 176.277 1.577 RESID 491 (L): CA 55.741 55.741 54.932 0.809 RESID 491 (L): CB 42.369 42.369 42.944 -0.575 RESID 491 (L): H 7.884 7.884 8.229 -0.345 RESID 492 (G): N 107.992 107.992 106.110 1.882 RESID 492 (G): C 175.077 175.077 174.065 1.012 RESID 492 (G): CA 46.322 46.322 44.254 2.068 RESID 492 (G): H 8.060 8.060 7.553 0.507 RESID 493 (G): N 108.638 108.638 107.598 1.040 RESID 493 (G): C 174.683 174.683 174.267 0.416 RESID 493 (G): CA 45.897 45.897 44.770 1.127 RESID 493 (G): H 8.232 8.232 8.083 0.149 RESID 494 (R): N 119.640 119.640 119.411 0.229 RESID 494 (R): HA 4.318 4.318 4.454 -0.136 RESID 494 (R): C 176.335 176.335 176.755 -0.420 RESID 494 (R): CA 56.345 56.345 56.527 -0.182 RESID 494 (R): CB 30.953 30.953 30.797 0.155 RESID 494 (R): H 7.967 7.967 8.413 -0.446 RESID 495 (M): N 119.079 119.079 120.857 -1.778 RESID 495 (M): HA 4.392 4.392 4.494 -0.102 RESID 495 (M): C 175.852 175.852 175.008 0.844 RESID 495 (M): CA 55.884 55.884 54.938 0.946 RESID 495 (M): CB 33.333 33.333 33.761 -0.428 RESID 495 (M): H 8.182 8.182 7.764 0.418 RESID 496 (G): N 108.581 108.581 111.456 -2.875 RESID 496 (G): C 172.922 172.922 172.927 -0.005 RESID 496 (G): CA 45.613 45.613 44.376 1.238 RESID 496 (G): H 8.036 8.036 8.266 -0.230 N HA C CA CB H RESID 419 (D): 1.815 -0.282 -0.386 0.841 0.872 -0.409 RESID 420 (Q): 2.623 0.255 -0.861 -1.225 0.981 -0.080 RESID 421 (A): 0.199 0.164 0.110 -0.169 0.514 -0.201 RESID 422 (L): -0.234 0.251 -0.292 -0.815 -0.153 0.058 RESID 423 (V): 3.083 -0.012 -0.686 -0.962 0.546 -0.851 RESID 424 (V): -1.631 0.049 -0.297 -0.928 0.428 0.058 RESID 425 (E): 0.774 0.137 -0.070 0.661 0.058 0.181 RESID 426 (H): -1.164 0.014 0.330 -0.373 0.193 0.229 RESID 427 (I): 0.666 0.067 0.378 -0.517 -0.462 -0.485 RESID 428 (E): 0.916 0.030 0.468 1.032 0.388 0.920 RESID 429 (K): 0.263 0.072 0.315 0.579 0.147 0.135 RESID 430 (M): 2.690 0.001 0.515 1.113 0.771 0.354 RESID 431 (V): 1.950 0.051 -0.496 1.146 0.911 0.931 RESID 432 (E): 1.119 -0.038 0.097 0.689 0.029 0.411 RESID 433 (S): -1.173 -0.008 -0.058 0.087 -0.011 -0.023 RESID 434 (V): 1.492 0.118 0.722 0.198 -0.185 0.170 RESID 435 (F): 0.342 -0.458 1.912 2.064 -0.927 0.454 RESID 436 (R): 2.411 0.135 1.239 1.735 -0.001 0.624 RESID 437 (N): -4.601 0.066 -0.681 -1.061 1.830 -0.237 RESID 438 (F): -0.145 0.400 0.910 -0.462 0.696 0.288 RESID 439 (D): 0.241 -0.108 0.895 -0.102 -0.746 0.723 RESID 440 (V): 2.326 -0.135 0.713 0.700 0.513 -0.244 RESID 441 (D): -2.880 0.045 0.949 -1.071 -1.780 0.366 RESID 442 (G): -0.340 ----- 0.480 1.755 ----- 0.050 RESID 443 (D): 0.181 -0.149 1.781 0.087 -1.898 -0.448 RESID 444 (G): 6.302 ----- 0.276 0.118 ----- 2.351 RESID 445 (H): 1.817 0.020 -0.790 1.954 1.256 1.279 RESID 446 (I): 4.436 0.958 -0.190 -1.814 1.703 0.991 RESID 447 (S): 5.143 0.371 -0.493 -0.872 1.681 1.486 RESID 448 (Q): -4.582 -0.579 1.075 1.472 -0.434 0.005 RESID 449 (E): -0.365 -0.004 0.991 0.902 0.675 0.221 RESID 450 (E): 0.004 0.146 0.498 -0.556 0.516 0.270 RESID 451 (F): 0.101 -0.391 -1.861 -0.177 0.164 0.857 RESID 452 (Q): -3.340 -0.323 -0.300 -0.643 -0.198 -0.443 RESID 453 (I): -1.207 -0.103 0.561 1.062 0.345 -0.696 RESID 454 (I): 0.421 -0.805 -0.108 -0.191 0.087 -0.810 RESID 455 (R): -0.035 -0.513 -1.449 -0.634 -0.456 0.094 RESID 456 (G): -0.276 ----- ----- 0.109 ----- -0.307 RESID 457 (N): -0.446 -0.168 -0.204 1.005 0.873 -0.378 RESID 458 (F): 0.634 -0.178 ----- -0.324 -0.535 -0.207 RESID 459 (P): ----- 0.096 0.261 1.312 -0.036 ----- RESID 460 (Y): -4.101 0.057 0.867 -1.851 -1.169 -1.017 RESID 461 (L): 1.569 -0.110 -0.803 1.350 0.691 -0.006 RESID 462 (S): -3.305 0.041 -2.417 1.258 0.132 -1.027 RESID 463 (A): -2.298 -0.034 -1.115 0.486 -0.219 -0.417 RESID 464 (F): 1.667 -1.013 0.166 -0.502 1.501 -0.223 RESID 465 (G): -2.464 ----- -0.514 0.074 ----- 0.291 RESID 466 (D): -2.922 -0.182 -0.780 -0.572 -1.401 -0.440 RESID 467 (L): 1.804 0.374 0.980 1.721 1.111 -0.571 RESID 468 (D): 0.112 -0.439 -0.146 -0.284 -3.225 -0.501 RESID 469 (Q): 0.700 -0.171 -0.125 0.301 0.911 -1.373 RESID 470 (N): -2.283 0.041 0.134 -2.152 -1.945 -0.047 RESID 471 (Q): -0.409 -0.160 0.033 0.430 0.003 -0.135 RESID 472 (D): -1.275 0.069 1.386 -0.962 -0.210 0.586 RESID 473 (G): 5.066 ----- -0.300 0.285 ----- 1.822 RESID 474 (C): -1.897 0.269 -0.228 -1.810 2.491 0.287 RESID 475 (I): 1.489 0.359 0.691 -0.247 -1.039 1.231 RESID 476 (S): 4.038 -0.332 -0.418 -0.043 0.576 0.746 RESID 477 (R): 1.549 0.247 0.093 0.817 0.886 0.085 RESID 478 (E): -2.379 -0.017 1.077 0.318 0.214 0.172 RESID 479 (E): 1.747 -0.105 1.009 -0.550 0.490 -0.439 RESID 480 (M): 2.434 -0.045 -1.620 0.198 -0.309 0.539 RESID 481 (V): -0.139 -0.105 -0.281 -0.139 0.808 0.090 RESID 482 (S): -3.465 0.030 0.028 -0.199 0.180 -0.061 RESID 483 (Y): 0.124 -0.092 0.470 0.105 0.073 -0.129 RESID 484 (F): 0.136 -0.144 1.322 -0.714 -0.067 0.340 RESID 485 (L): 0.774 -0.219 -0.237 1.744 0.130 0.248 RESID 486 (R): -2.337 0.277 0.431 -0.904 -0.000 -0.206 RESID 487 (S): 2.360 0.031 ----- 0.013 0.304 -0.113 RESID 489 (S): ----- -0.141 0.884 0.723 -0.040 ----- RESID 490 (V): -1.500 -0.114 1.873 0.220 -0.081 -0.180 RESID 491 (L): -4.049 -0.331 1.577 0.809 -0.575 -0.345 RESID 492 (G): 1.882 ----- 1.012 2.068 ----- 0.507 RESID 493 (G): 1.040 ----- 0.416 1.127 ----- 0.149 RESID 494 (R): 0.229 -0.136 -0.420 -0.182 0.155 -0.446 RESID 495 (M): -1.778 -0.102 0.844 0.946 -0.428 0.418 RESID 496 (G): -2.875 ----- -0.005 1.238 ----- -0.230 DATA CS_STAT_INFO N RMS: 2.280 ppm Count: 76 Average Difference: -0.133 +/- 2.291 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 86 Average Difference: 0.010 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 75 Average Difference: -0.163 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 78 Average Difference: -0.165 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 0.918 ppm Count: 70 Average Difference: -0.113 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 76 Average Difference: -0.094 +/- 0.629 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 418 (L): N 123.052 123.052 122.618 0.434 RESID 418 (L): HA 4.333 4.333 4.484 -0.151 RESID 418 (L): C 176.986 176.986 175.963 1.023 RESID 418 (L): CA 55.626 55.626 55.274 0.352 RESID 418 (L): CB 42.555 42.555 42.589 -0.034 RESID 418 (L): H 8.269 8.269 8.431 -0.162 RESID 419 (D): N 121.376 121.376 117.435 3.941 RESID 419 (D): HA 4.548 4.548 4.344 0.204 RESID 419 (D): C 176.934 176.934 176.885 0.049 RESID 419 (D): CA 54.872 54.872 55.053 -0.181 RESID 419 (D): CB 41.483 41.483 39.715 1.768 RESID 419 (D): H 8.158 8.158 8.410 -0.252 RESID 420 (Q): N 121.820 121.820 118.646 3.174 RESID 420 (Q): HA 4.176 4.176 3.900 0.276 RESID 420 (Q): C 176.695 176.695 177.790 -1.095 RESID 420 (Q): CA 57.549 57.549 59.238 -1.689 RESID 420 (Q): CB 29.019 29.019 28.613 0.406 RESID 420 (Q): H 8.341 8.341 8.517 -0.176 RESID 421 (A): N 122.263 122.263 121.646 0.617 RESID 421 (A): HA 4.196 4.196 4.054 0.142 RESID 421 (A): C 179.531 179.531 179.646 -0.115 RESID 421 (A): CA 54.440 54.440 55.056 -0.616 RESID 421 (A): CB 18.732 18.732 18.144 0.588 RESID 421 (A): H 8.261 8.261 8.335 -0.074 RESID 422 (L): N 119.093 119.093 120.111 -1.018 RESID 422 (L): HA 4.256 4.256 4.057 0.199 RESID 422 (L): C 178.676 178.676 178.923 -0.247 RESID 422 (L): CA 56.796 56.796 57.874 -1.078 RESID 422 (L): CB 42.181 42.181 42.078 0.103 RESID 422 (L): H 7.864 7.864 8.028 -0.164 RESID 423 (V): N 120.494 120.494 116.741 3.753 RESID 423 (V): HA 3.833 3.833 3.905 -0.072 RESID 423 (V): C 177.630 177.630 178.369 -0.739 RESID 423 (V): CA 65.389 65.389 64.092 1.297 RESID 423 (V): CB 32.144 32.144 30.447 1.697 RESID 423 (V): H 7.737 7.737 8.493 -0.756 RESID 424 (V): N 120.316 120.316 122.211 -1.895 RESID 424 (V): HA 3.608 3.608 3.609 -0.001 RESID 424 (V): C 177.370 177.370 178.015 -0.645 RESID 424 (V): CA 66.814 66.814 67.455 -0.641 RESID 424 (V): CB 31.918 31.918 30.923 0.995 RESID 424 (V): H 8.046 8.046 8.043 0.003 RESID 425 (E): N 119.932 119.932 119.559 0.373 RESID 425 (E): HA 4.132 4.132 4.012 0.120 RESID 425 (E): C 178.750 178.750 178.991 -0.241 RESID 425 (E): CA 59.845 59.845 59.074 0.771 RESID 425 (E): CB 29.765 29.765 29.611 0.154 RESID 425 (E): H 8.067 8.067 7.988 0.079 RESID 426 (H): N 118.098 118.098 119.575 -1.477 RESID 426 (H): HA 4.399 4.399 4.354 0.045 RESID 426 (H): C 178.250 178.250 177.767 0.483 RESID 426 (H): CA 59.312 59.312 59.872 -0.560 RESID 426 (H): CB 30.588 30.588 30.054 0.534 RESID 426 (H): H 8.001 8.001 7.771 0.230 RESID 427 (I): N 121.021 121.021 120.483 0.538 RESID 427 (I): HA 3.598 3.598 3.458 0.140 RESID 427 (I): C 177.783 177.783 177.466 0.317 RESID 427 (I): CA 65.077 65.077 65.699 -0.622 RESID 427 (I): CB 37.551 37.551 37.941 -0.390 RESID 427 (I): H 8.253 8.253 8.681 -0.428 RESID 428 (E): N 120.313 120.313 119.361 0.952 RESID 428 (E): HA 3.825 3.825 3.823 0.002 RESID 428 (E): C 179.643 179.643 179.220 0.423 RESID 428 (E): CA 60.849 60.849 59.833 1.016 RESID 428 (E): CB 29.625 29.625 29.245 0.380 RESID 428 (E): H 8.875 8.875 7.943 0.932 RESID 429 (K): N 118.914 118.914 118.660 0.254 RESID 429 (K): HA 4.106 4.106 4.065 0.041 RESID 429 (K): C 179.481 179.481 179.168 0.313 RESID 429 (K): CA 59.398 59.398 58.752 0.646 RESID 429 (K): CB 32.418 32.418 32.306 0.112 RESID 429 (K): H 7.935 7.935 7.838 0.097 RESID 430 (M): N 122.087 122.087 119.756 2.331 RESID 430 (M): HA 4.169 4.169 4.157 0.012 RESID 430 (M): C 178.777 178.777 178.203 0.574 RESID 430 (M): CA 58.973 58.973 59.455 -0.482 RESID 430 (M): CB 32.650 32.650 32.758 -0.107 RESID 430 (M): H 8.064 8.064 7.762 0.302 RESID 431 (V): N 120.613 120.613 118.884 1.729 RESID 431 (V): HA 3.627 3.627 3.934 -0.307 RESID 431 (V): C 177.704 177.704 178.077 -0.373 RESID 431 (V): CA 67.710 67.710 67.098 0.612 RESID 431 (V): CB 31.377 31.377 30.897 0.480 RESID 431 (V): H 8.811 8.811 8.015 0.796 RESID 432 (E): N 120.627 120.627 119.155 1.472 RESID 432 (E): HA 4.101 4.101 4.168 -0.067 RESID 432 (E): C 179.062 179.062 179.029 0.033 RESID 432 (E): CA 59.981 59.981 59.411 0.570 RESID 432 (E): CB 29.408 29.408 29.506 -0.098 RESID 432 (E): H 8.360 8.360 8.018 0.342 RESID 433 (S): N 114.525 114.525 115.849 -1.324 RESID 433 (S): HA 4.273 4.273 4.339 -0.066 RESID 433 (S): C 176.749 176.749 177.132 -0.383 RESID 433 (S): CA 61.815 61.815 61.659 0.156 RESID 433 (S): CB 63.063 63.063 62.984 0.079 RESID 433 (S): H 7.844 7.844 7.920 -0.076 RESID 434 (V): N 123.281 123.281 121.340 1.941 RESID 434 (V): HA 4.004 4.004 3.935 0.069 RESID 434 (V): C 178.399 178.399 177.902 0.497 RESID 434 (V): CA 66.853 66.853 66.596 0.257 RESID 434 (V): CB 31.652 31.652 31.772 -0.120 RESID 434 (V): H 8.386 8.386 8.260 0.126 RESID 435 (F): N 120.256 120.256 121.390 -1.134 RESID 435 (F): HA 3.906 3.906 4.333 -0.427 RESID 435 (F): C 178.180 178.180 177.805 0.375 RESID 435 (F): CA 63.014 63.014 61.505 1.509 RESID 435 (F): CB 38.578 38.578 39.277 -0.699 RESID 435 (F): H 8.798 8.798 8.438 0.360 RESID 436 (R): N 118.644 118.644 116.685 1.959 RESID 436 (R): HA 4.130 4.130 4.079 0.051 RESID 436 (R): C 178.226 178.226 177.599 0.627 RESID 436 (R): CA 59.390 59.390 58.306 1.084 RESID 436 (R): CB 30.363 30.363 30.399 -0.036 RESID 436 (R): H 8.594 8.594 8.034 0.560 RESID 437 (N): N 112.869 112.869 117.611 -4.742 RESID 437 (N): HA 4.446 4.446 4.519 -0.073 RESID 437 (N): C 176.548 176.548 177.138 -0.590 RESID 437 (N): CA 55.250 55.250 55.971 -0.721 RESID 437 (N): CB 40.323 40.323 38.731 1.592 RESID 437 (N): H 7.674 7.674 8.072 -0.398 RESID 438 (F): N 113.891 113.891 114.668 -0.777 RESID 438 (F): HA 4.830 4.830 4.499 0.331 RESID 438 (F): C 175.581 175.581 175.536 0.045 RESID 438 (F): CA 58.737 58.737 59.060 -0.323 RESID 438 (F): CB 40.337 40.337 39.687 0.650 RESID 438 (F): H 8.279 8.279 8.102 0.177 RESID 439 (D): N 119.572 119.572 120.292 -0.720 RESID 439 (D): HA 4.943 4.943 4.864 0.079 RESID 439 (D): C 178.012 178.012 177.264 0.748 RESID 439 (D): CA 52.995 52.995 52.887 0.108 RESID 439 (D): CB 39.095 39.095 39.962 -0.867 RESID 439 (D): H 7.927 7.927 7.497 0.430 RESID 440 (V): N 123.541 123.541 121.705 1.836 RESID 440 (V): HA 3.764 3.764 3.850 -0.086 RESID 440 (V): C 177.624 177.624 176.537 1.087 RESID 440 (V): CA 65.458 65.458 64.327 1.131 RESID 440 (V): CB 32.290 32.290 31.092 1.198 RESID 440 (V): H 7.760 7.760 7.933 -0.173 RESID 441 (D): N 116.029 116.029 118.844 -2.815 RESID 441 (D): HA 4.650 4.650 4.590 0.060 RESID 441 (D): C 177.949 177.949 177.267 0.682 RESID 441 (D): CA 53.166 53.166 53.645 -0.479 RESID 441 (D): CB 39.954 39.954 40.398 -0.444 RESID 441 (D): H 8.119 8.119 7.818 0.301 RESID 442 (G): N 108.461 108.461 108.686 -0.225 RESID 442 (G): C 175.001 175.001 174.582 0.419 RESID 442 (G): CA 47.435 47.435 45.846 1.589 RESID 442 (G): H 7.617 7.617 7.628 -0.011 RESID 443 (D): N 119.849 119.849 119.836 0.013 RESID 443 (D): HA 4.552 4.552 4.727 -0.175 RESID 443 (D): C 178.123 178.123 176.799 1.324 RESID 443 (D): CA 53.957 53.957 54.459 -0.501 RESID 443 (D): CB 40.451 40.451 41.951 -1.500 RESID 443 (D): H 8.314 8.314 8.271 0.043 RESID 444 (G): N 113.680 113.680 107.882 5.798 RESID 444 (G): C 172.960 172.960 173.169 -0.209 RESID 444 (G): CA 46.102 46.102 45.809 0.293 RESID 444 (G): H 10.451 10.451 9.043 1.408 RESID 445 (H): N 116.367 116.367 114.764 1.603 RESID 445 (H): HA 5.338 5.338 4.938 0.400 RESID 445 (H): C 173.475 173.475 173.645 -0.170 RESID 445 (H): CA 54.563 54.563 52.669 1.894 RESID 445 (H): CB 33.661 33.661 32.568 1.093 RESID 445 (H): H 8.293 8.293 7.135 1.158 RESID 446 (I): N 125.452 125.452 121.124 4.328 RESID 446 (I): HA 5.311 5.311 4.286 1.025 RESID 446 (I): C 176.057 176.057 176.123 -0.066 RESID 446 (I): CA 57.605 57.605 60.876 -3.271 RESID 446 (I): CB 37.170 37.170 38.694 -1.524 RESID 446 (I): H 9.567 9.567 8.349 1.218 RESID 447 (S): N 126.253 126.253 121.144 5.109 RESID 447 (S): HA 4.968 4.968 4.893 0.075 RESID 447 (S): C 175.548 175.548 175.719 -0.171 RESID 447 (S): CA 57.003 57.003 57.080 -0.076 RESID 447 (S): CB 66.155 66.155 65.839 0.316 RESID 447 (S): H 9.701 9.701 8.217 1.484 RESID 448 (Q): N 120.740 120.740 124.341 -3.601 RESID 448 (Q): HA 3.493 3.493 3.944 -0.451 RESID 448 (Q): C 178.768 178.768 177.883 0.885 RESID 448 (Q): CA 60.576 60.576 59.274 1.302 RESID 448 (Q): CB 27.836 27.836 27.948 -0.112 RESID 448 (Q): H 9.091 9.091 9.043 0.048 RESID 449 (E): N 119.449 119.449 119.299 0.150 RESID 449 (E): HA 4.066 4.066 4.059 0.007 RESID 449 (E): C 179.987 179.987 179.051 0.936 RESID 449 (E): CA 60.213 60.213 59.509 0.704 RESID 449 (E): CB 29.779 29.779 28.889 0.890 RESID 449 (E): H 8.628 8.628 8.815 -0.187 RESID 450 (E): N 120.215 120.215 120.459 -0.244 RESID 450 (E): HA 4.216 4.216 4.047 0.169 RESID 450 (E): C 179.625 179.625 179.012 0.613 RESID 450 (E): CA 58.694 58.694 59.209 -0.515 RESID 450 (E): CB 30.049 30.049 29.494 0.555 RESID 450 (E): H 7.858 7.858 7.496 0.362 RESID 451 (F): N 119.867 119.867 119.921 -0.054 RESID 451 (F): HA 4.012 4.012 4.292 -0.280 RESID 451 (F): C 176.215 176.215 177.895 -1.680 RESID 451 (F): CA 61.206 61.206 61.253 -0.047 RESID 451 (F): CB 39.671 39.671 39.243 0.428 RESID 451 (F): H 9.079 9.079 8.415 0.664 RESID 452 (Q): N 116.266 116.266 119.301 -3.035 RESID 452 (Q): HA 3.902 3.902 3.996 -0.094 RESID 452 (Q): C 178.542 178.542 178.607 -0.065 RESID 452 (Q): CA 58.690 58.690 59.258 -0.568 RESID 452 (Q): CB 28.413 28.413 28.552 -0.139 RESID 452 (Q): H 7.774 7.774 8.020 -0.246 RESID 453 (I): N 117.601 117.601 118.555 -0.954 RESID 453 (I): HA 3.851 3.851 3.791 0.060 RESID 453 (I): C 178.934 178.934 178.121 0.813 RESID 453 (I): CA 63.157 63.157 64.204 -1.047 RESID 453 (I): CB 37.520 37.520 38.066 -0.546 RESID 453 (I): H 7.149 7.149 7.726 -0.578 RESID 454 (I): N 121.456 121.456 121.174 0.282 RESID 454 (I): HA 2.730 2.730 3.756 -1.026 RESID 454 (I): C 177.854 177.854 178.689 -0.835 RESID 454 (I): CA 65.428 65.428 64.828 0.600 RESID 454 (I): CB 37.377 37.377 37.689 -0.312 RESID 454 (I): H 7.249 7.249 8.093 -0.844 RESID 455 (R): N 119.085 119.085 118.600 0.485 RESID 455 (R): HA 3.704 3.704 3.863 -0.159 RESID 455 (R): C 177.365 177.365 177.568 -0.203 RESID 455 (R): CA 58.679 58.679 58.619 0.060 RESID 455 (R): CB 29.675 29.675 29.532 0.143 RESID 455 (R): H 8.040 8.040 7.761 0.279 RESID 456 (G): N 104.656 104.656 103.742 0.914 RESID 456 (G): CA 46.368 46.368 45.383 0.985 RESID 456 (G): H 7.478 7.478 7.482 -0.004 RESID 457 (N): N 117.474 117.474 119.603 -2.129 RESID 457 (N): HA 4.470 4.470 4.370 0.100 RESID 457 (N): C 174.085 174.085 175.215 -1.130 RESID 457 (N): CA 54.623 54.623 55.625 -1.002 RESID 457 (N): CB 40.800 40.800 39.104 1.696 RESID 457 (N): H 7.397 7.397 7.768 -0.371 RESID 458 (F): N 118.615 118.615 115.388 3.227 RESID 458 (F): HA 4.809 4.809 4.982 -0.173 RESID 458 (F): CA 54.556 54.556 55.508 -0.952 RESID 458 (F): CB 39.483 39.483 40.601 -1.118 RESID 458 (F): H 7.810 7.810 7.615 0.195 RESID 459 (P): HA 4.551 4.551 4.357 0.194 RESID 459 (P): C 176.134 176.134 175.524 0.610 RESID 459 (P): CA 64.625 64.625 63.526 1.099 RESID 459 (P): CB 31.824 31.824 31.896 -0.072 RESID 460 (Y): N 113.525 113.525 115.599 -2.074 RESID 460 (Y): HA 4.617 4.617 4.666 -0.049 RESID 460 (Y): C 176.048 176.048 176.879 -0.831 RESID 460 (Y): CA 56.262 56.262 58.713 -2.451 RESID 460 (Y): CB 37.382 37.382 38.500 -1.118 RESID 460 (Y): H 6.927 6.927 7.974 -1.047 RESID 461 (L): N 122.870 122.870 120.570 2.300 RESID 461 (L): HA 4.396 4.396 4.163 0.233 RESID 461 (L): C 176.439 176.439 177.262 -0.823 RESID 461 (L): CA 55.408 55.408 56.848 -1.440 RESID 461 (L): CB 42.761 42.761 42.792 -0.031 RESID 461 (L): H 7.498 7.498 7.765 -0.267 RESID 462 (S): N 115.461 115.461 113.936 1.525 RESID 462 (S): HA 4.450 4.450 4.612 -0.162 RESID 462 (S): C 171.432 171.432 172.753 -1.321 RESID 462 (S): CA 58.636 58.636 57.246 1.390 RESID 462 (S): CB 63.835 63.835 64.608 -0.773 RESID 462 (S): H 7.243 7.243 7.984 -0.741 RESID 463 (A): N 119.647 119.647 129.923 -10.276 RESID 463 (A): HA 4.394 4.394 4.512 -0.118 RESID 463 (A): C 177.154 177.154 177.754 -0.600 RESID 463 (A): CA 51.871 51.871 51.505 0.366 RESID 463 (A): CB 20.194 20.194 19.093 1.101 RESID 463 (A): H 7.754 7.754 8.671 -0.917 RESID 464 (F): N 122.886 122.886 127.951 -5.065 RESID 464 (F): HA 2.783 2.783 4.088 -1.305 RESID 464 (F): C 177.569 177.569 177.156 0.413 RESID 464 (F): CA 62.131 62.131 61.023 1.108 RESID 464 (F): CB 40.165 40.165 39.010 1.155 RESID 464 (F): H 8.705 8.705 8.825 -0.120 RESID 465 (G): N 102.737 102.737 104.822 -2.085 RESID 465 (G): C 174.682 174.682 175.826 -1.144 RESID 465 (G): CA 46.454 46.454 46.831 -0.377 RESID 465 (G): H 8.819 8.819 8.557 0.262 RESID 466 (D): N 118.017 118.017 120.734 -2.717 RESID 466 (D): HA 4.396 4.396 4.619 -0.223 RESID 466 (D): C 176.851 176.851 176.901 -0.050 RESID 466 (D): CA 55.876 55.876 55.703 0.173 RESID 466 (D): CB 40.479 40.479 41.609 -1.130 RESID 466 (D): H 7.380 7.380 8.051 -0.671 RESID 467 (L): N 118.358 118.358 115.030 3.328 RESID 467 (L): HA 4.061 4.061 3.875 0.186 RESID 467 (L): C 177.993 177.993 176.816 1.177 RESID 467 (L): CA 58.324 58.324 55.879 2.445 RESID 467 (L): CB 43.102 43.102 42.393 0.709 RESID 467 (L): H 6.875 6.875 7.361 -0.486 RESID 468 (D): N 117.722 117.722 118.182 -0.460 RESID 468 (D): HA 4.396 4.396 4.649 -0.253 RESID 468 (D): C 176.521 176.521 175.291 1.230 RESID 468 (D): CA 52.775 52.775 52.726 0.049 RESID 468 (D): CB 39.227 39.227 42.148 -2.921 RESID 468 (D): H 7.249 7.249 7.708 -0.459 RESID 469 (Q): N 126.239 126.239 123.001 3.238 RESID 469 (Q): HA 3.982 3.982 4.144 -0.162 RESID 469 (Q): C 177.062 177.062 176.661 0.401 RESID 469 (Q): CA 58.840 58.840 56.784 2.056 RESID 469 (Q): CB 29.979 29.979 28.954 1.025 RESID 469 (Q): H 7.583 7.583 8.521 -0.938 RESID 470 (N): N 113.087 113.087 117.013 -3.926 RESID 470 (N): HA 4.755 4.755 4.612 0.143 RESID 470 (N): C 174.624 174.624 174.288 0.336 RESID 470 (N): CA 51.775 51.775 53.469 -1.694 RESID 470 (N): CB 36.942 36.942 38.828 -1.886 RESID 470 (N): H 8.004 8.004 7.822 0.182 RESID 471 (Q): N 114.386 114.386 114.006 0.380 RESID 471 (Q): HA 3.896 3.896 3.917 -0.021 RESID 471 (Q): C 175.183 175.183 175.246 -0.063 RESID 471 (Q): CA 57.343 57.343 56.922 0.421 RESID 471 (Q): CB 26.442 26.442 26.889 -0.447 RESID 471 (Q): H 7.717 7.717 7.620 0.097 RESID 472 (D): N 117.891 117.891 118.855 -0.964 RESID 472 (D): HA 4.707 4.707 4.582 0.125 RESID 472 (D): C 178.119 178.119 177.058 1.061 RESID 472 (D): CA 53.076 53.076 54.778 -1.702 RESID 472 (D): CB 40.766 40.766 40.817 -0.051 RESID 472 (D): H 8.307 8.307 8.267 0.040 RESID 473 (G): N 111.934 111.934 106.928 5.006 RESID 473 (G): C 173.396 173.396 173.057 0.339 RESID 473 (G): CA 45.965 45.965 45.573 0.392 RESID 473 (G): H 10.246 10.246 8.377 1.869 RESID 474 (C): N 115.791 115.791 118.399 -2.608 RESID 474 (C): HA 5.217 5.217 4.725 0.492 RESID 474 (C): C 173.223 173.223 173.090 0.133 RESID 474 (C): CA 56.418 56.418 56.553 -0.136 RESID 474 (C): CB 32.139 32.139 29.439 2.700 RESID 474 (C): H 8.053 8.053 7.450 0.603 RESID 475 (I): N 126.777 126.777 128.090 -1.313 RESID 475 (I): HA 4.920 4.920 4.817 0.103 RESID 475 (I): C 175.966 175.966 175.333 0.633 RESID 475 (I): CA 60.210 60.210 59.316 0.894 RESID 475 (I): CB 39.402 39.402 38.919 0.483 RESID 475 (I): H 9.786 9.786 8.422 1.364 RESID 476 (S): N 124.637 124.637 120.735 3.902 RESID 476 (S): HA 5.031 5.031 4.975 0.056 RESID 476 (S): C 175.478 175.478 175.840 -0.362 RESID 476 (S): CA 56.304 56.304 56.735 -0.431 RESID 476 (S): CB 66.365 66.365 65.660 0.705 RESID 476 (S): H 9.311 9.311 9.003 0.308 RESID 477 (R): N 122.760 122.760 122.278 0.482 RESID 477 (R): HA 3.571 3.571 3.738 -0.167 RESID 477 (R): C 178.251 178.251 178.535 -0.284 RESID 477 (R): CA 60.543 60.543 61.088 -0.545 RESID 477 (R): CB 29.754 29.754 29.693 0.061 RESID 477 (R): H 9.160 9.160 9.143 0.017 RESID 478 (E): N 117.298 117.298 117.643 -0.345 RESID 478 (E): HA 3.956 3.956 4.057 -0.101 RESID 478 (E): C 180.022 180.022 179.178 0.844 RESID 478 (E): CA 60.330 60.330 59.673 0.657 RESID 478 (E): CB 29.259 29.259 29.091 0.168 RESID 478 (E): H 8.814 8.814 8.930 -0.116 RESID 479 (E): N 120.294 120.294 119.850 0.444 RESID 479 (E): HA 4.096 4.096 3.997 0.099 RESID 479 (E): C 179.973 179.973 178.938 1.035 RESID 479 (E): CA 58.931 58.931 59.359 -0.428 RESID 479 (E): CB 29.504 29.504 29.632 -0.128 RESID 479 (E): H 7.914 7.914 7.768 0.146 RESID 480 (M): N 121.696 121.696 118.964 2.732 RESID 480 (M): HA 4.059 4.059 4.068 -0.009 RESID 480 (M): C 177.383 177.383 178.900 -1.517 RESID 480 (M): CA 59.972 59.972 59.393 0.579 RESID 480 (M): CB 32.724 32.724 32.955 -0.231 RESID 480 (M): H 8.380 8.380 7.717 0.663 RESID 481 (V): N 119.893 119.893 119.459 0.434 RESID 481 (V): HA 3.601 3.601 3.873 -0.272 RESID 481 (V): C 177.582 177.582 178.123 -0.541 RESID 481 (V): CA 67.684 67.684 66.186 1.498 RESID 481 (V): CB 32.296 32.296 30.455 1.841 RESID 481 (V): H 8.826 8.826 8.704 0.122 RESID 482 (S): N 112.628 112.628 115.956 -3.328 RESID 482 (S): HA 4.155 4.155 4.118 0.037 RESID 482 (S): C 176.886 176.886 176.966 -0.080 RESID 482 (S): CA 61.962 61.962 61.450 0.512 RESID 482 (S): CB 63.190 63.190 62.989 0.201 RESID 482 (S): H 8.199 8.199 7.888 0.311 RESID 483 (Y): N 120.666 120.666 121.924 -1.258 RESID 483 (Y): HA 4.109 4.109 4.187 -0.078 RESID 483 (Y): C 178.024 178.024 177.194 0.830 RESID 483 (Y): CA 61.735 61.735 61.444 0.291 RESID 483 (Y): CB 38.432 38.432 38.258 0.174 RESID 483 (Y): H 7.967 7.967 7.984 -0.017 RESID 484 (F): N 119.814 119.814 119.342 0.472 RESID 484 (F): HA 4.123 4.123 4.286 -0.163 RESID 484 (F): C 178.276 178.276 177.439 0.837 RESID 484 (F): CA 61.529 61.529 61.845 -0.316 RESID 484 (F): CB 39.357 39.357 39.258 0.099 RESID 484 (F): H 8.286 8.286 7.924 0.362 RESID 485 (L): N 119.328 119.328 118.397 0.931 RESID 485 (L): HA 4.131 4.131 4.235 -0.104 RESID 485 (L): C 179.345 179.345 178.075 1.270 RESID 485 (L): CA 57.992 57.992 56.562 1.430 RESID 485 (L): CB 42.326 42.326 42.153 0.173 RESID 485 (L): H 8.545 8.545 8.229 0.316 RESID 486 (R): N 117.497 117.497 118.899 -1.402 RESID 486 (R): HA 4.339 4.339 4.172 0.167 RESID 486 (R): C 177.754 177.754 177.222 0.532 RESID 486 (R): CA 57.847 57.847 58.707 -0.860 RESID 486 (R): CB 30.408 30.408 30.546 -0.138 RESID 486 (R): H 7.874 7.874 8.158 -0.284 RESID 487 (S): N 114.803 114.803 113.545 1.258 RESID 487 (S): HA 4.483 4.483 4.335 0.148 RESID 487 (S): CA 58.424 58.424 59.806 -1.382 RESID 487 (S): CB 63.587 63.587 63.542 0.045 RESID 487 (S): H 7.709 7.709 7.603 0.106 RESID 489 (S): HA 4.403 4.403 4.605 -0.202 RESID 489 (S): C 175.352 175.352 174.722 0.630 RESID 489 (S): CA 59.994 59.994 57.565 2.429 RESID 489 (S): CB 63.674 63.674 62.172 1.502 RESID 490 (V): N 119.206 119.206 122.502 -3.296 RESID 490 (V): HA 4.135 4.135 3.797 0.338 RESID 490 (V): C 176.712 176.712 176.825 -0.113 RESID 490 (V): CA 63.171 63.171 65.177 -2.006 RESID 490 (V): CB 32.586 32.586 31.863 0.723 RESID 490 (V): H 7.712 7.712 8.020 -0.308 RESID 491 (L): N 121.134 121.134 117.277 3.857 RESID 491 (L): HA 4.265 4.265 4.467 -0.202 RESID 491 (L): C 177.854 177.854 177.267 0.587 RESID 491 (L): CA 55.741 55.741 54.781 0.960 RESID 491 (L): CB 42.369 42.369 42.809 -0.440 RESID 491 (L): H 7.884 7.884 8.021 -0.137 RESID 492 (G): N 107.992 107.992 107.398 0.594 RESID 492 (G): C 175.077 175.077 174.317 0.760 RESID 492 (G): CA 46.322 46.322 44.253 2.069 RESID 492 (G): H 8.060 8.060 7.716 0.344 RESID 493 (G): N 108.638 108.638 107.725 0.913 RESID 493 (G): C 174.683 174.683 175.406 -0.723 RESID 493 (G): CA 45.897 45.897 45.661 0.236 RESID 493 (G): H 8.232 8.232 8.686 -0.454 RESID 494 (R): N 119.640 119.640 120.004 -0.364 RESID 494 (R): HA 4.318 4.318 4.580 -0.262 RESID 494 (R): C 176.335 176.335 176.483 -0.148 RESID 494 (R): CA 56.345 56.345 56.264 0.081 RESID 494 (R): CB 30.953 30.953 30.806 0.147 RESID 494 (R): H 7.967 7.967 8.375 -0.408 RESID 495 (M): N 119.079 119.079 120.462 -1.383 RESID 495 (M): HA 4.392 4.392 4.492 -0.100 RESID 495 (M): C 175.852 175.852 174.913 0.939 RESID 495 (M): CA 55.884 55.884 54.848 1.036 RESID 495 (M): CB 33.333 33.333 34.029 -0.696 RESID 495 (M): H 8.182 8.182 7.751 0.431 RESID 496 (G): N 108.581 108.581 109.867 -1.286 RESID 496 (G): C 172.922 172.922 173.479 -0.557 RESID 496 (G): CA 45.613 45.613 44.760 0.854 RESID 496 (G): H 8.036 8.036 8.042 -0.006 N HA C CA CB H RESID 419 (D): 3.941 0.204 0.049 -0.181 1.768 -0.252 RESID 420 (Q): 3.174 0.276 -1.095 -1.689 0.406 -0.176 RESID 421 (A): 0.617 0.142 -0.115 -0.616 0.588 -0.074 RESID 422 (L): -1.018 0.199 -0.247 -1.078 0.103 -0.164 RESID 423 (V): 3.753 -0.072 -0.739 1.297 1.697 -0.756 RESID 424 (V): -1.895 -0.001 -0.645 -0.641 0.995 0.003 RESID 425 (E): 0.373 0.120 -0.241 0.771 0.154 0.079 RESID 426 (H): -1.477 0.045 0.483 -0.560 0.534 0.230 RESID 427 (I): 0.538 0.140 0.317 -0.622 -0.390 -0.428 RESID 428 (E): 0.952 0.002 0.423 1.016 0.380 0.932 RESID 429 (K): 0.254 0.041 0.313 0.646 0.112 0.097 RESID 430 (M): 2.331 0.012 0.574 -0.482 -0.107 0.302 RESID 431 (V): 1.729 -0.307 -0.373 0.612 0.480 0.796 RESID 432 (E): 1.472 -0.067 0.033 0.570 -0.098 0.342 RESID 433 (S): -1.324 -0.066 -0.383 0.156 0.079 -0.076 RESID 434 (V): 1.941 0.069 0.497 0.257 -0.120 0.126 RESID 435 (F): -1.134 -0.427 0.375 1.509 -0.699 0.360 RESID 436 (R): 1.959 0.051 0.627 1.084 -0.036 0.560 RESID 437 (N): -4.742 -0.073 -0.590 -0.721 1.592 -0.398 RESID 438 (F): -0.777 0.331 0.045 -0.323 0.650 0.177 RESID 439 (D): -0.720 0.079 0.748 0.108 -0.867 0.430 RESID 440 (V): 1.836 -0.086 1.087 1.131 1.198 -0.173 RESID 441 (D): -2.815 0.060 0.682 -0.479 -0.444 0.301 RESID 442 (G): -0.225 ----- 0.419 1.589 ----- -0.011 RESID 443 (D): 0.013 -0.175 1.324 -0.501 -1.500 0.043 RESID 444 (G): 5.798 ----- -0.209 0.293 ----- 1.408 RESID 445 (H): 1.603 0.400 -0.170 1.894 1.093 1.158 RESID 446 (I): 4.328 1.025 -0.066 -3.271 -1.524 1.218 RESID 447 (S): 5.109 0.075 -0.171 -0.076 0.316 1.484 RESID 448 (Q): -3.601 -0.451 0.885 1.302 -0.112 0.048 RESID 449 (E): 0.150 0.007 0.936 0.704 0.890 -0.187 RESID 450 (E): -0.244 0.169 0.613 -0.515 0.555 0.362 RESID 451 (F): -0.054 -0.280 -1.680 -0.047 0.428 0.664 RESID 452 (Q): -3.035 -0.094 -0.065 -0.568 -0.139 -0.246 RESID 453 (I): -0.954 0.060 0.813 -1.047 -0.546 -0.578 RESID 454 (I): 0.282 -1.026 -0.835 0.600 -0.312 -0.844 RESID 455 (R): 0.485 -0.159 -0.203 0.060 0.143 0.279 RESID 456 (G): 0.914 ----- ----- 0.985 ----- -0.004 RESID 457 (N): -2.129 0.100 -1.130 -1.002 1.696 -0.371 RESID 458 (F): 3.227 -0.173 ----- -0.952 -1.118 0.195 RESID 459 (P): ----- 0.194 0.610 1.099 -0.072 ----- RESID 460 (Y): -2.074 -0.049 -0.831 -2.451 -1.118 -1.047 RESID 461 (L): 2.300 0.233 -0.823 -1.440 -0.031 -0.267 RESID 462 (S): 1.525 -0.162 -1.321 1.390 -0.773 -0.741 RESID 463 (A): -10.276 -0.118 -0.600 0.366 1.101 -0.917 RESID 464 (F): -5.065 -1.305 0.413 1.108 1.155 -0.120 RESID 465 (G): -2.085 ----- -1.144 -0.377 ----- 0.262 RESID 466 (D): -2.717 -0.223 -0.050 0.173 -1.130 -0.671 RESID 467 (L): 3.328 0.186 1.177 2.445 0.709 -0.486 RESID 468 (D): -0.460 -0.253 1.230 0.049 -2.921 -0.459 RESID 469 (Q): 3.238 -0.162 0.401 2.056 1.025 -0.938 RESID 470 (N): -3.926 0.143 0.336 -1.694 -1.886 0.182 RESID 471 (Q): 0.380 -0.021 -0.063 0.421 -0.447 0.097 RESID 472 (D): -0.964 0.125 1.061 -1.702 -0.051 0.040 RESID 473 (G): 5.006 ----- 0.339 0.392 ----- 1.869 RESID 474 (C): -2.608 0.492 0.133 -0.136 2.700 0.603 RESID 475 (I): -1.313 0.103 0.633 0.894 0.483 1.364 RESID 476 (S): 3.902 0.056 -0.362 -0.431 0.705 0.308 RESID 477 (R): 0.482 -0.167 -0.284 -0.545 0.061 0.017 RESID 478 (E): -0.345 -0.101 0.844 0.657 0.168 -0.116 RESID 479 (E): 0.444 0.099 1.035 -0.428 -0.128 0.146 RESID 480 (M): 2.732 -0.009 -1.517 0.579 -0.231 0.663 RESID 481 (V): 0.434 -0.272 -0.541 1.498 1.841 0.122 RESID 482 (S): -3.328 0.037 -0.080 0.512 0.201 0.311 RESID 483 (Y): -1.258 -0.078 0.830 0.291 0.174 -0.017 RESID 484 (F): 0.472 -0.163 0.837 -0.316 0.099 0.362 RESID 485 (L): 0.931 -0.104 1.270 1.430 0.173 0.316 RESID 486 (R): -1.402 0.167 0.532 -0.860 -0.138 -0.284 RESID 487 (S): 1.258 0.148 ----- -1.382 0.045 0.106 RESID 489 (S): ----- -0.202 0.630 2.429 1.502 ----- RESID 490 (V): -3.296 0.338 -0.113 -2.006 0.723 -0.308 RESID 491 (L): 3.857 -0.202 0.587 0.960 -0.440 -0.137 RESID 492 (G): 0.594 ----- 0.760 2.069 ----- 0.344 RESID 493 (G): 0.913 ----- -0.723 0.236 ----- -0.454 RESID 494 (R): -0.364 -0.262 -0.148 0.081 0.147 -0.408 RESID 495 (M): -1.383 -0.100 0.939 1.036 -0.696 0.431 RESID 496 (G): -1.286 ----- -0.557 0.854 ----- -0.006 DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 76 Average Difference: -0.115 +/- 2.638 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 86 Average Difference: 0.000 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.717 ppm Count: 75 Average Difference: -0.117 +/- 0.713 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 78 Average Difference: -0.139 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 0.931 ppm Count: 70 Average Difference: -0.154 +/- 0.924 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 76 Average Difference: -0.090 +/- 0.565 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 418 (L): N 123.052 123.052 123.852 -0.800 RESID 418 (L): HA 4.333 4.333 4.588 -0.255 RESID 418 (L): C 176.986 176.986 176.718 0.268 RESID 418 (L): CA 55.626 55.626 54.807 0.819 RESID 418 (L): CB 42.555 42.555 43.780 -1.225 RESID 418 (L): H 8.269 8.269 8.427 -0.158 RESID 419 (D): N 121.376 121.376 123.165 -1.789 RESID 419 (D): HA 4.548 4.548 4.688 -0.140 RESID 419 (D): C 176.934 176.934 176.778 0.156 RESID 419 (D): CA 54.872 54.872 54.667 0.205 RESID 419 (D): CB 41.483 41.483 41.707 -0.224 RESID 419 (D): H 8.158 8.158 8.736 -0.578 RESID 420 (Q): N 121.820 121.820 120.810 1.010 RESID 420 (Q): HA 4.176 4.176 3.830 0.346 RESID 420 (Q): C 176.695 176.695 177.938 -1.243 RESID 420 (Q): CA 57.549 57.549 59.598 -2.049 RESID 420 (Q): CB 29.019 29.019 28.689 0.330 RESID 420 (Q): H 8.341 8.341 8.475 -0.134 RESID 421 (A): N 122.263 122.263 120.495 1.768 RESID 421 (A): HA 4.196 4.196 4.113 0.083 RESID 421 (A): C 179.531 179.531 179.646 -0.115 RESID 421 (A): CA 54.440 54.440 54.671 -0.231 RESID 421 (A): CB 18.732 18.732 17.815 0.917 RESID 421 (A): H 8.261 8.261 8.371 -0.110 RESID 422 (L): N 119.093 119.093 119.447 -0.354 RESID 422 (L): HA 4.256 4.256 4.039 0.217 RESID 422 (L): C 178.676 178.676 178.883 -0.207 RESID 422 (L): CA 56.796 56.796 57.634 -0.838 RESID 422 (L): CB 42.181 42.181 42.309 -0.128 RESID 422 (L): H 7.864 7.864 7.809 0.055 RESID 423 (V): N 120.494 120.494 116.984 3.510 RESID 423 (V): HA 3.833 3.833 3.850 -0.017 RESID 423 (V): C 177.630 177.630 178.373 -0.743 RESID 423 (V): CA 65.389 65.389 65.662 -0.273 RESID 423 (V): CB 32.144 32.144 31.338 0.806 RESID 423 (V): H 7.737 7.737 8.637 -0.900 RESID 424 (V): N 120.316 120.316 122.389 -2.073 RESID 424 (V): HA 3.608 3.608 3.558 0.050 RESID 424 (V): C 177.370 177.370 177.708 -0.338 RESID 424 (V): CA 66.814 66.814 67.752 -0.938 RESID 424 (V): CB 31.918 31.918 31.458 0.460 RESID 424 (V): H 8.046 8.046 8.086 -0.040 RESID 425 (E): N 119.932 119.932 119.296 0.636 RESID 425 (E): HA 4.132 4.132 3.994 0.138 RESID 425 (E): C 178.750 178.750 179.008 -0.258 RESID 425 (E): CA 59.845 59.845 59.269 0.576 RESID 425 (E): CB 29.765 29.765 29.707 0.058 RESID 425 (E): H 8.067 8.067 7.962 0.105 RESID 426 (H): N 118.098 118.098 119.573 -1.475 RESID 426 (H): HA 4.399 4.399 4.391 0.008 RESID 426 (H): C 178.250 178.250 177.831 0.419 RESID 426 (H): CA 59.312 59.312 59.976 -0.664 RESID 426 (H): CB 30.588 30.588 30.058 0.530 RESID 426 (H): H 8.001 8.001 7.798 0.203 RESID 427 (I): N 121.021 121.021 120.679 0.342 RESID 427 (I): HA 3.598 3.598 3.578 0.020 RESID 427 (I): C 177.783 177.783 177.132 0.651 RESID 427 (I): CA 65.077 65.077 65.778 -0.701 RESID 427 (I): CB 37.551 37.551 37.837 -0.285 RESID 427 (I): H 8.253 8.253 8.773 -0.520 RESID 428 (E): N 120.313 120.313 119.716 0.597 RESID 428 (E): HA 3.825 3.825 3.754 0.071 RESID 428 (E): C 179.643 179.643 179.031 0.612 RESID 428 (E): CA 60.849 60.849 59.864 0.986 RESID 428 (E): CB 29.625 29.625 29.361 0.264 RESID 428 (E): H 8.875 8.875 7.867 1.008 RESID 429 (K): N 118.914 118.914 118.272 0.642 RESID 429 (K): HA 4.106 4.106 4.054 0.052 RESID 429 (K): C 179.481 179.481 179.305 0.176 RESID 429 (K): CA 59.398 59.398 58.831 0.567 RESID 429 (K): CB 32.418 32.418 32.320 0.098 RESID 429 (K): H 7.935 7.935 7.830 0.105 RESID 430 (M): N 122.087 122.087 119.948 2.139 RESID 430 (M): HA 4.169 4.169 4.194 -0.025 RESID 430 (M): C 178.777 178.777 178.288 0.489 RESID 430 (M): CA 58.973 58.973 59.541 -0.568 RESID 430 (M): CB 32.650 32.650 32.999 -0.349 RESID 430 (M): H 8.064 8.064 7.849 0.215 RESID 431 (V): N 120.613 120.613 118.647 1.966 RESID 431 (V): HA 3.627 3.627 3.880 -0.253 RESID 431 (V): C 177.704 177.704 178.362 -0.658 RESID 431 (V): CA 67.710 67.710 66.546 1.164 RESID 431 (V): CB 31.377 31.377 30.404 0.973 RESID 431 (V): H 8.811 8.811 8.294 0.517 RESID 432 (E): N 120.627 120.627 119.596 1.031 RESID 432 (E): HA 4.101 4.101 4.131 -0.030 RESID 432 (E): C 179.062 179.062 179.121 -0.059 RESID 432 (E): CA 59.981 59.981 59.309 0.672 RESID 432 (E): CB 29.408 29.408 29.383 0.025 RESID 432 (E): H 8.360 8.360 8.054 0.306 RESID 433 (S): N 114.525 114.525 115.907 -1.382 RESID 433 (S): HA 4.273 4.273 4.310 -0.037 RESID 433 (S): C 176.749 176.749 176.923 -0.174 RESID 433 (S): CA 61.815 61.815 61.356 0.459 RESID 433 (S): CB 63.063 63.063 62.858 0.205 RESID 433 (S): H 7.844 7.844 7.931 -0.087 RESID 434 (V): N 123.281 123.281 121.536 1.745 RESID 434 (V): HA 4.004 4.004 3.871 0.133 RESID 434 (V): C 178.399 178.399 177.740 0.659 RESID 434 (V): CA 66.853 66.853 66.751 0.102 RESID 434 (V): CB 31.652 31.652 31.703 -0.052 RESID 434 (V): H 8.386 8.386 8.114 0.272 RESID 435 (F): N 120.256 120.256 121.158 -0.902 RESID 435 (F): HA 3.906 3.906 4.254 -0.348 RESID 435 (F): C 178.180 178.180 177.908 0.272 RESID 435 (F): CA 63.014 63.014 61.843 1.171 RESID 435 (F): CB 38.578 38.578 39.273 -0.695 RESID 435 (F): H 8.798 8.798 8.323 0.475 RESID 436 (R): N 118.644 118.644 116.689 1.955 RESID 436 (R): HA 4.130 4.130 4.098 0.032 RESID 436 (R): C 178.226 178.226 177.518 0.708 RESID 436 (R): CA 59.390 59.390 58.156 1.234 RESID 436 (R): CB 30.363 30.363 30.365 -0.002 RESID 436 (R): H 8.594 8.594 8.007 0.587 RESID 437 (N): N 112.869 112.869 117.710 -4.841 RESID 437 (N): HA 4.446 4.446 4.439 0.007 RESID 437 (N): C 176.548 176.548 177.033 -0.485 RESID 437 (N): CA 55.250 55.250 55.922 -0.672 RESID 437 (N): CB 40.323 40.323 38.601 1.722 RESID 437 (N): H 7.674 7.674 8.037 -0.363 RESID 438 (F): N 113.891 113.891 114.286 -0.395 RESID 438 (F): HA 4.830 4.830 4.422 0.408 RESID 438 (F): C 175.581 175.581 175.705 -0.124 RESID 438 (F): CA 58.737 58.737 59.102 -0.365 RESID 438 (F): CB 40.337 40.337 39.612 0.725 RESID 438 (F): H 8.279 8.279 8.013 0.266 RESID 439 (D): N 119.572 119.572 120.373 -0.801 RESID 439 (D): HA 4.943 4.943 4.992 -0.049 RESID 439 (D): C 178.012 178.012 177.378 0.634 RESID 439 (D): CA 52.995 52.995 52.674 0.321 RESID 439 (D): CB 39.095 39.095 40.259 -1.164 RESID 439 (D): H 7.927 7.927 7.503 0.424 RESID 440 (V): N 123.541 123.541 122.029 1.512 RESID 440 (V): HA 3.764 3.764 3.865 -0.101 RESID 440 (V): C 177.624 177.624 176.062 1.562 RESID 440 (V): CA 65.458 65.458 64.183 1.275 RESID 440 (V): CB 32.290 32.290 32.084 0.206 RESID 440 (V): H 7.760 7.760 8.023 -0.263 RESID 441 (D): N 116.029 116.029 119.725 -3.696 RESID 441 (D): HA 4.650 4.650 4.583 0.067 RESID 441 (D): C 177.949 177.949 177.071 0.878 RESID 441 (D): CA 53.166 53.166 53.938 -0.772 RESID 441 (D): CB 39.954 39.954 40.423 -0.469 RESID 441 (D): H 8.119 8.119 8.000 0.119 RESID 442 (G): N 108.461 108.461 108.385 0.076 RESID 442 (G): C 175.001 175.001 174.383 0.618 RESID 442 (G): CA 47.435 47.435 45.529 1.907 RESID 442 (G): H 7.617 7.617 7.583 0.034 RESID 443 (D): N 119.849 119.849 120.720 -0.871 RESID 443 (D): HA 4.552 4.552 4.840 -0.288 RESID 443 (D): C 178.123 178.123 176.839 1.284 RESID 443 (D): CA 53.957 53.957 53.264 0.694 RESID 443 (D): CB 40.451 40.451 41.750 -1.299 RESID 443 (D): H 8.314 8.314 8.356 -0.042 RESID 444 (G): N 113.680 113.680 107.382 6.298 RESID 444 (G): C 172.960 172.960 173.408 -0.448 RESID 444 (G): CA 46.102 46.102 45.803 0.299 RESID 444 (G): H 10.451 10.451 8.974 1.477 RESID 445 (H): N 116.367 116.367 116.645 -0.278 RESID 445 (H): HA 5.338 5.338 4.720 0.618 RESID 445 (H): C 173.475 173.475 174.146 -0.671 RESID 445 (H): CA 54.563 54.563 54.456 0.107 RESID 445 (H): CB 33.661 33.661 33.743 -0.082 RESID 445 (H): H 8.293 8.293 7.438 0.855 RESID 446 (I): N 125.452 125.452 121.834 3.618 RESID 446 (I): HA 5.311 5.311 4.283 1.028 RESID 446 (I): C 176.057 176.057 176.087 -0.030 RESID 446 (I): CA 57.605 57.605 61.213 -3.608 RESID 446 (I): CB 37.170 37.170 38.491 -1.321 RESID 446 (I): H 9.567 9.567 8.233 1.334 RESID 447 (S): N 126.253 126.253 121.517 4.736 RESID 447 (S): HA 4.968 4.968 4.864 0.104 RESID 447 (S): C 175.548 175.548 175.738 -0.190 RESID 447 (S): CA 57.003 57.003 57.066 -0.063 RESID 447 (S): CB 66.155 66.155 65.917 0.238 RESID 447 (S): H 9.701 9.701 8.825 0.876 RESID 448 (Q): N 120.740 120.740 124.227 -3.487 RESID 448 (Q): HA 3.493 3.493 4.030 -0.537 RESID 448 (Q): C 178.768 178.768 177.972 0.796 RESID 448 (Q): CA 60.576 60.576 59.333 1.243 RESID 448 (Q): CB 27.836 27.836 28.022 -0.186 RESID 448 (Q): H 9.091 9.091 9.049 0.042 RESID 449 (E): N 119.449 119.449 119.360 0.089 RESID 449 (E): HA 4.066 4.066 4.114 -0.048 RESID 449 (E): C 179.987 179.987 179.106 0.881 RESID 449 (E): CA 60.213 60.213 59.563 0.650 RESID 449 (E): CB 29.779 29.779 28.905 0.874 RESID 449 (E): H 8.628 8.628 8.843 -0.215 RESID 450 (E): N 120.215 120.215 120.658 -0.443 RESID 450 (E): HA 4.216 4.216 4.103 0.113 RESID 450 (E): C 179.625 179.625 179.164 0.461 RESID 450 (E): CA 58.694 58.694 59.283 -0.590 RESID 450 (E): CB 30.049 30.049 29.545 0.504 RESID 450 (E): H 7.858 7.858 7.574 0.284 RESID 451 (F): N 119.867 119.867 119.255 0.612 RESID 451 (F): HA 4.012 4.012 4.404 -0.392 RESID 451 (F): C 176.215 176.215 178.340 -2.125 RESID 451 (F): CA 61.206 61.206 61.527 -0.321 RESID 451 (F): CB 39.671 39.671 39.240 0.431 RESID 451 (F): H 9.079 9.079 8.347 0.732 RESID 452 (Q): N 116.266 116.266 120.066 -3.800 RESID 452 (Q): HA 3.902 3.902 4.212 -0.310 RESID 452 (Q): C 178.542 178.542 178.840 -0.298 RESID 452 (Q): CA 58.690 58.690 59.520 -0.830 RESID 452 (Q): CB 28.413 28.413 28.628 -0.214 RESID 452 (Q): H 7.774 7.774 8.147 -0.373 RESID 453 (I): N 117.601 117.601 119.279 -1.678 RESID 453 (I): HA 3.851 3.851 3.851 0.000 RESID 453 (I): C 178.934 178.934 178.198 0.736 RESID 453 (I): CA 63.157 63.157 64.699 -1.542 RESID 453 (I): CB 37.520 37.520 38.051 -0.531 RESID 453 (I): H 7.149 7.149 7.901 -0.752 RESID 454 (I): N 121.456 121.456 120.768 0.688 RESID 454 (I): HA 2.730 2.730 3.627 -0.897 RESID 454 (I): C 177.854 177.854 178.023 -0.169 RESID 454 (I): CA 65.428 65.428 65.787 -0.359 RESID 454 (I): CB 37.377 37.377 37.430 -0.053 RESID 454 (I): H 7.249 7.249 8.070 -0.821 RESID 455 (R): N 119.085 119.085 118.996 0.089 RESID 455 (R): HA 3.704 3.704 4.081 -0.377 RESID 455 (R): C 177.365 177.365 178.652 -1.287 RESID 455 (R): CA 58.679 58.679 59.353 -0.674 RESID 455 (R): CB 29.675 29.675 30.067 -0.393 RESID 455 (R): H 8.040 8.040 8.049 -0.009 RESID 456 (G): N 104.656 104.656 105.245 -0.589 RESID 456 (G): CA 46.368 46.368 46.164 0.204 RESID 456 (G): H 7.478 7.478 7.891 -0.413 RESID 457 (N): N 117.474 117.474 118.206 -0.732 RESID 457 (N): HA 4.470 4.470 4.675 -0.205 RESID 457 (N): C 174.085 174.085 174.921 -0.836 RESID 457 (N): CA 54.623 54.623 53.895 0.728 RESID 457 (N): CB 40.800 40.800 39.824 0.976 RESID 457 (N): H 7.397 7.397 7.718 -0.321 RESID 458 (F): N 118.615 118.615 119.846 -1.231 RESID 458 (F): HA 4.809 4.809 5.087 -0.278 RESID 458 (F): CA 54.556 54.556 54.941 -0.384 RESID 458 (F): CB 39.483 39.483 39.257 0.226 RESID 458 (F): H 7.810 7.810 8.252 -0.442 RESID 459 (P): HA 4.551 4.551 4.392 0.159 RESID 459 (P): C 176.134 176.134 176.714 -0.580 RESID 459 (P): CA 64.625 64.625 63.883 0.742 RESID 459 (P): CB 31.824 31.824 31.902 -0.078 RESID 460 (Y): N 113.525 113.525 117.437 -3.912 RESID 460 (Y): HA 4.617 4.617 4.685 -0.068 RESID 460 (Y): C 176.048 176.048 175.294 0.754 RESID 460 (Y): CA 56.262 56.262 57.351 -1.089 RESID 460 (Y): CB 37.382 37.382 37.541 -0.159 RESID 460 (Y): H 6.927 6.927 8.147 -1.220 RESID 461 (L): N 122.870 122.870 121.310 1.560 RESID 461 (L): HA 4.396 4.396 4.576 -0.180 RESID 461 (L): C 176.439 176.439 176.777 -0.338 RESID 461 (L): CA 55.408 55.408 54.093 1.315 RESID 461 (L): CB 42.761 42.761 44.447 -1.686 RESID 461 (L): H 7.498 7.498 7.487 0.011 RESID 462 (S): N 115.461 115.461 119.009 -3.548 RESID 462 (S): HA 4.450 4.450 4.368 0.082 RESID 462 (S): C 171.432 171.432 173.745 -2.313 RESID 462 (S): CA 58.636 58.636 58.418 0.218 RESID 462 (S): CB 63.835 63.835 63.996 -0.161 RESID 462 (S): H 7.243 7.243 8.284 -1.041 RESID 463 (A): N 119.647 119.647 122.097 -2.450 RESID 463 (A): HA 4.394 4.394 4.572 -0.178 RESID 463 (A): C 177.154 177.154 178.173 -1.019 RESID 463 (A): CA 51.871 51.871 51.605 0.266 RESID 463 (A): CB 20.194 20.194 20.391 -0.197 RESID 463 (A): H 7.754 7.754 8.167 -0.413 RESID 464 (F): N 122.886 122.886 122.123 0.763 RESID 464 (F): HA 2.783 2.783 3.976 -1.193 RESID 464 (F): C 177.569 177.569 177.658 -0.089 RESID 464 (F): CA 62.131 62.131 62.205 -0.074 RESID 464 (F): CB 40.165 40.165 38.473 1.692 RESID 464 (F): H 8.705 8.705 9.157 -0.452 RESID 465 (G): N 102.737 102.737 103.832 -1.095 RESID 465 (G): C 174.682 174.682 175.229 -0.547 RESID 465 (G): CA 46.454 46.454 46.706 -0.252 RESID 465 (G): H 8.819 8.819 8.694 0.125 RESID 466 (D): N 118.017 118.017 120.132 -2.115 RESID 466 (D): HA 4.396 4.396 4.637 -0.241 RESID 466 (D): C 176.851 176.851 177.302 -0.451 RESID 466 (D): CA 55.876 55.876 56.400 -0.524 RESID 466 (D): CB 40.479 40.479 41.626 -1.147 RESID 466 (D): H 7.380 7.380 7.645 -0.265 RESID 467 (L): N 118.358 118.358 114.410 3.948 RESID 467 (L): HA 4.061 4.061 3.773 0.288 RESID 467 (L): C 177.993 177.993 176.649 1.344 RESID 467 (L): CA 58.324 58.324 55.720 2.604 RESID 467 (L): CB 43.102 43.102 41.672 1.430 RESID 467 (L): H 6.875 6.875 7.560 -0.685 RESID 468 (D): N 117.722 117.722 118.341 -0.619 RESID 468 (D): HA 4.396 4.396 4.856 -0.460 RESID 468 (D): C 176.521 176.521 176.565 -0.044 RESID 468 (D): CA 52.775 52.775 52.928 -0.153 RESID 468 (D): CB 39.227 39.227 42.325 -3.098 RESID 468 (D): H 7.249 7.249 7.798 -0.549 RESID 469 (Q): N 126.239 126.239 125.153 1.086 RESID 469 (Q): HA 3.982 3.982 4.216 -0.234 RESID 469 (Q): C 177.062 177.062 177.007 0.055 RESID 469 (Q): CA 58.840 58.840 58.105 0.735 RESID 469 (Q): CB 29.979 29.979 28.986 0.993 RESID 469 (Q): H 7.583 7.583 8.910 -1.327 RESID 470 (N): N 113.087 113.087 115.720 -2.633 RESID 470 (N): HA 4.755 4.755 4.700 0.055 RESID 470 (N): C 174.624 174.624 174.645 -0.021 RESID 470 (N): CA 51.775 51.775 54.006 -2.231 RESID 470 (N): CB 36.942 36.942 38.858 -1.917 RESID 470 (N): H 8.004 8.004 8.137 -0.133 RESID 471 (Q): N 114.386 114.386 115.599 -1.213 RESID 471 (Q): HA 3.896 3.896 4.047 -0.151 RESID 471 (Q): C 175.183 175.183 175.363 -0.180 RESID 471 (Q): CA 57.343 57.343 57.134 0.209 RESID 471 (Q): CB 26.442 26.442 27.086 -0.644 RESID 471 (Q): H 7.717 7.717 7.708 0.009 RESID 472 (D): N 117.891 117.891 118.803 -0.912 RESID 472 (D): HA 4.707 4.707 4.627 0.080 RESID 472 (D): C 178.119 178.119 176.768 1.351 RESID 472 (D): CA 53.076 53.076 54.554 -1.478 RESID 472 (D): CB 40.766 40.766 40.755 0.011 RESID 472 (D): H 8.307 8.307 8.302 0.005 RESID 473 (G): N 111.934 111.934 106.455 5.479 RESID 473 (G): C 173.396 173.396 173.093 0.303 RESID 473 (G): CA 45.965 45.965 45.665 0.300 RESID 473 (G): H 10.246 10.246 8.432 1.814 RESID 474 (C): N 115.791 115.791 118.229 -2.438 RESID 474 (C): HA 5.217 5.217 4.660 0.557 RESID 474 (C): C 173.223 173.223 173.136 0.087 RESID 474 (C): CA 56.418 56.418 57.261 -0.843 RESID 474 (C): CB 32.139 32.139 29.291 2.848 RESID 474 (C): H 8.053 8.053 7.496 0.557 RESID 475 (I): N 126.777 126.777 128.717 -1.940 RESID 475 (I): HA 4.920 4.920 4.284 0.636 RESID 475 (I): C 175.966 175.966 175.031 0.935 RESID 475 (I): CA 60.210 60.210 60.572 -0.362 RESID 475 (I): CB 39.402 39.402 39.948 -0.546 RESID 475 (I): H 9.786 9.786 8.213 1.573 RESID 476 (S): N 124.637 124.637 120.426 4.211 RESID 476 (S): HA 5.031 5.031 5.176 -0.145 RESID 476 (S): C 175.478 175.478 175.592 -0.114 RESID 476 (S): CA 56.304 56.304 56.776 -0.472 RESID 476 (S): CB 66.365 66.365 65.757 0.608 RESID 476 (S): H 9.311 9.311 8.745 0.566 RESID 477 (R): N 122.760 122.760 122.290 0.470 RESID 477 (R): HA 3.571 3.571 3.674 -0.102 RESID 477 (R): C 178.251 178.251 178.392 -0.141 RESID 477 (R): CA 60.543 60.543 61.069 -0.526 RESID 477 (R): CB 29.754 29.754 30.043 -0.289 RESID 477 (R): H 9.160 9.160 9.062 0.098 RESID 478 (E): N 117.298 117.298 118.549 -1.251 RESID 478 (E): HA 3.956 3.956 3.994 -0.038 RESID 478 (E): C 180.022 180.022 178.642 1.380 RESID 478 (E): CA 60.330 60.330 59.910 0.420 RESID 478 (E): CB 29.259 29.259 28.934 0.325 RESID 478 (E): H 8.814 8.814 8.702 0.112 RESID 479 (E): N 120.294 120.294 118.687 1.607 RESID 479 (E): HA 4.096 4.096 4.192 -0.096 RESID 479 (E): C 179.973 179.973 178.771 1.202 RESID 479 (E): CA 58.931 58.931 59.476 -0.545 RESID 479 (E): CB 29.504 29.504 29.126 0.378 RESID 479 (E): H 7.914 7.914 8.223 -0.309 RESID 480 (M): N 121.696 121.696 119.000 2.696 RESID 480 (M): HA 4.059 4.059 4.214 -0.155 RESID 480 (M): C 177.383 177.383 179.058 -1.675 RESID 480 (M): CA 59.972 59.972 59.332 0.640 RESID 480 (M): CB 32.724 32.724 33.057 -0.333 RESID 480 (M): H 8.380 8.380 7.897 0.483 RESID 481 (V): N 119.893 119.893 119.891 0.002 RESID 481 (V): HA 3.601 3.601 3.669 -0.068 RESID 481 (V): C 177.582 177.582 177.889 -0.307 RESID 481 (V): CA 67.684 67.684 67.901 -0.217 RESID 481 (V): CB 32.296 32.296 31.351 0.945 RESID 481 (V): H 8.826 8.826 8.787 0.039 RESID 482 (S): N 112.628 112.628 116.094 -3.466 RESID 482 (S): HA 4.155 4.155 4.083 0.072 RESID 482 (S): C 176.886 176.886 176.872 0.014 RESID 482 (S): CA 61.962 61.962 62.412 -0.450 RESID 482 (S): CB 63.190 63.190 63.223 -0.033 RESID 482 (S): H 8.199 8.199 8.217 -0.018 RESID 483 (Y): N 120.666 120.666 119.824 0.842 RESID 483 (Y): HA 4.109 4.109 4.269 -0.160 RESID 483 (Y): C 178.024 178.024 177.882 0.142 RESID 483 (Y): CA 61.735 61.735 61.469 0.266 RESID 483 (Y): CB 38.432 38.432 38.272 0.160 RESID 483 (Y): H 7.967 7.967 8.205 -0.238 RESID 484 (F): N 119.814 119.814 120.649 -0.835 RESID 484 (F): HA 4.123 4.123 4.354 -0.231 RESID 484 (F): C 178.276 178.276 177.440 0.836 RESID 484 (F): CA 61.529 61.529 61.059 0.470 RESID 484 (F): CB 39.357 39.357 39.879 -0.522 RESID 484 (F): H 8.286 8.286 8.033 0.253 RESID 485 (L): N 119.328 119.328 117.919 1.409 RESID 485 (L): HA 4.131 4.131 4.307 -0.176 RESID 485 (L): C 179.345 179.345 178.153 1.192 RESID 485 (L): CA 57.992 57.992 56.123 1.869 RESID 485 (L): CB 42.326 42.326 41.625 0.701 RESID 485 (L): H 8.545 8.545 8.204 0.341 RESID 486 (R): N 117.497 117.497 118.909 -1.412 RESID 486 (R): HA 4.339 4.339 4.066 0.273 RESID 486 (R): C 177.754 177.754 177.916 -0.162 RESID 486 (R): CA 57.847 57.847 58.713 -0.866 RESID 486 (R): CB 30.408 30.408 30.777 -0.369 RESID 486 (R): H 7.874 7.874 8.141 -0.267 RESID 487 (S): N 114.803 114.803 113.666 1.137 RESID 487 (S): HA 4.483 4.483 4.467 0.016 RESID 487 (S): CA 58.424 58.424 59.283 -0.859 RESID 487 (S): CB 63.587 63.587 63.898 -0.311 RESID 487 (S): H 7.709 7.709 7.857 -0.148 RESID 489 (S): HA 4.403 4.403 4.539 -0.136 RESID 489 (S): C 175.352 175.352 175.099 0.253 RESID 489 (S): CA 59.994 59.994 56.700 3.294 RESID 489 (S): CB 63.674 63.674 62.106 1.568 RESID 490 (V): N 119.206 119.206 123.569 -4.363 RESID 490 (V): HA 4.135 4.135 3.880 0.255 RESID 490 (V): C 176.712 176.712 176.532 0.180 RESID 490 (V): CA 63.171 63.171 63.898 -0.727 RESID 490 (V): CB 32.586 32.586 32.039 0.546 RESID 490 (V): H 7.712 7.712 7.722 -0.010 RESID 491 (L): N 121.134 121.134 117.661 3.473 RESID 491 (L): HA 4.265 4.265 4.491 -0.226 RESID 491 (L): C 177.854 177.854 176.582 1.272 RESID 491 (L): CA 55.741 55.741 54.717 1.024 RESID 491 (L): CB 42.369 42.369 43.654 -1.285 RESID 491 (L): H 7.884 7.884 8.013 -0.129 RESID 492 (G): N 107.992 107.992 108.319 -0.327 RESID 492 (G): C 175.077 175.077 174.663 0.414 RESID 492 (G): CA 46.322 46.322 44.868 1.454 RESID 492 (G): H 8.060 8.060 7.926 0.134 RESID 493 (G): N 108.638 108.638 108.785 -0.147 RESID 493 (G): C 174.683 174.683 173.287 1.396 RESID 493 (G): CA 45.897 45.897 45.038 0.859 RESID 493 (G): H 8.232 8.232 8.229 0.003 RESID 494 (R): N 119.640 119.640 119.599 0.041 RESID 494 (R): HA 4.318 4.318 4.642 -0.324 RESID 494 (R): C 176.335 176.335 175.827 0.508 RESID 494 (R): CA 56.345 56.345 55.548 0.797 RESID 494 (R): CB 30.953 30.953 32.017 -1.064 RESID 494 (R): H 7.967 7.967 8.452 -0.485 RESID 495 (M): N 119.079 119.079 119.486 -0.407 RESID 495 (M): HA 4.392 4.392 4.663 -0.271 RESID 495 (M): C 175.852 175.852 176.877 -1.025 RESID 495 (M): CA 55.884 55.884 56.554 -0.670 RESID 495 (M): CB 33.333 33.333 33.602 -0.269 RESID 495 (M): H 8.182 8.182 8.830 -0.648 RESID 496 (G): N 108.581 108.581 107.573 1.008 RESID 496 (G): C 172.922 172.922 173.204 -0.282 RESID 496 (G): CA 45.613 45.613 45.017 0.596 RESID 496 (G): H 8.036 8.036 7.874 0.162 N HA C CA CB H RESID 419 (D): -1.789 -0.140 0.156 0.205 -0.224 -0.578 RESID 420 (Q): 1.010 0.346 -1.243 -2.049 0.330 -0.134 RESID 421 (A): 1.768 0.083 -0.115 -0.231 0.917 -0.110 RESID 422 (L): -0.354 0.217 -0.207 -0.838 -0.128 0.055 RESID 423 (V): 3.510 -0.017 -0.743 -0.273 0.806 -0.900 RESID 424 (V): -2.073 0.050 -0.338 -0.938 0.460 -0.040 RESID 425 (E): 0.636 0.138 -0.258 0.576 0.058 0.105 RESID 426 (H): -1.475 0.008 0.419 -0.664 0.530 0.203 RESID 427 (I): 0.342 0.020 0.651 -0.701 -0.285 -0.520 RESID 428 (E): 0.597 0.071 0.612 0.986 0.264 1.008 RESID 429 (K): 0.642 0.052 0.176 0.567 0.098 0.105 RESID 430 (M): 2.139 -0.025 0.489 -0.568 -0.349 0.215 RESID 431 (V): 1.966 -0.253 -0.658 1.164 0.973 0.517 RESID 432 (E): 1.031 -0.030 -0.059 0.672 0.025 0.306 RESID 433 (S): -1.382 -0.037 -0.174 0.459 0.205 -0.087 RESID 434 (V): 1.745 0.133 0.659 0.102 -0.052 0.272 RESID 435 (F): -0.902 -0.348 0.272 1.171 -0.695 0.475 RESID 436 (R): 1.955 0.032 0.708 1.234 -0.002 0.587 RESID 437 (N): -4.841 0.007 -0.485 -0.672 1.722 -0.363 RESID 438 (F): -0.395 0.408 -0.124 -0.365 0.725 0.266 RESID 439 (D): -0.801 -0.049 0.634 0.321 -1.164 0.424 RESID 440 (V): 1.512 -0.101 1.562 1.275 0.206 -0.263 RESID 441 (D): -3.696 0.067 0.878 -0.772 -0.469 0.119 RESID 442 (G): 0.076 ----- 0.618 1.907 ----- 0.034 RESID 443 (D): -0.871 -0.288 1.284 0.694 -1.299 -0.042 RESID 444 (G): 6.298 ----- -0.448 0.299 ----- 1.477 RESID 445 (H): -0.278 0.618 -0.671 0.107 -0.082 0.855 RESID 446 (I): 3.618 1.028 -0.030 -3.608 -1.321 1.334 RESID 447 (S): 4.736 0.104 -0.190 -0.063 0.238 0.876 RESID 448 (Q): -3.487 -0.537 0.796 1.243 -0.186 0.042 RESID 449 (E): 0.089 -0.048 0.881 0.650 0.874 -0.215 RESID 450 (E): -0.443 0.113 0.461 -0.590 0.504 0.284 RESID 451 (F): 0.612 -0.392 -2.125 -0.321 0.431 0.732 RESID 452 (Q): -3.800 -0.310 -0.298 -0.830 -0.214 -0.373 RESID 453 (I): -1.678 0.000 0.736 -1.542 -0.531 -0.752 RESID 454 (I): 0.688 -0.897 -0.169 -0.359 -0.053 -0.821 RESID 455 (R): 0.089 -0.377 -1.287 -0.674 -0.393 -0.009 RESID 456 (G): -0.589 ----- ----- 0.204 ----- -0.413 RESID 457 (N): -0.732 -0.205 -0.836 0.728 0.976 -0.321 RESID 458 (F): -1.231 -0.278 ----- -0.384 0.226 -0.442 RESID 459 (P): ----- 0.159 -0.580 0.742 -0.078 ----- RESID 460 (Y): -3.912 -0.068 0.754 -1.089 -0.159 -1.220 RESID 461 (L): 1.560 -0.180 -0.338 1.315 -1.686 0.011 RESID 462 (S): -3.548 0.082 -2.313 0.218 -0.161 -1.041 RESID 463 (A): -2.450 -0.178 -1.019 0.266 -0.197 -0.413 RESID 464 (F): 0.763 -1.193 -0.089 -0.074 1.692 -0.452 RESID 465 (G): -1.095 ----- -0.547 -0.252 ----- 0.125 RESID 466 (D): -2.115 -0.241 -0.451 -0.524 -1.147 -0.265 RESID 467 (L): 3.948 0.288 1.344 2.604 1.430 -0.685 RESID 468 (D): -0.619 -0.460 -0.044 -0.153 -3.098 -0.549 RESID 469 (Q): 1.086 -0.234 0.055 0.735 0.993 -1.327 RESID 470 (N): -2.633 0.055 -0.021 -2.231 -1.917 -0.133 RESID 471 (Q): -1.213 -0.151 -0.180 0.209 -0.644 0.009 RESID 472 (D): -0.912 0.080 1.351 -1.478 0.011 0.005 RESID 473 (G): 5.479 ----- 0.303 0.300 ----- 1.814 RESID 474 (C): -2.438 0.557 0.087 -0.843 2.848 0.557 RESID 475 (I): -1.940 0.636 0.935 -0.362 -0.546 1.573 RESID 476 (S): 4.211 -0.145 -0.114 -0.472 0.608 0.566 RESID 477 (R): 0.470 -0.102 -0.141 -0.526 -0.289 0.098 RESID 478 (E): -1.251 -0.038 1.380 0.420 0.325 0.112 RESID 479 (E): 1.607 -0.096 1.202 -0.545 0.378 -0.309 RESID 480 (M): 2.696 -0.155 -1.675 0.640 -0.333 0.483 RESID 481 (V): 0.002 -0.068 -0.307 -0.217 0.945 0.039 RESID 482 (S): -3.466 0.072 0.014 -0.450 -0.033 -0.018 RESID 483 (Y): 0.842 -0.160 0.142 0.266 0.160 -0.238 RESID 484 (F): -0.835 -0.231 0.836 0.470 -0.522 0.253 RESID 485 (L): 1.409 -0.176 1.192 1.869 0.701 0.341 RESID 486 (R): -1.412 0.273 -0.162 -0.866 -0.369 -0.267 RESID 487 (S): 1.137 0.016 ----- -0.859 -0.311 -0.148 RESID 489 (S): ----- -0.136 0.253 3.294 1.568 ----- RESID 490 (V): -4.363 0.255 0.180 -0.727 0.546 -0.010 RESID 491 (L): 3.473 -0.226 1.272 1.024 -1.285 -0.129 RESID 492 (G): -0.327 ----- 0.414 1.454 ----- 0.134 RESID 493 (G): -0.147 ----- 1.396 0.859 ----- 0.003 RESID 494 (R): 0.041 -0.324 0.508 0.797 -1.064 -0.485 RESID 495 (M): -0.407 -0.271 -1.025 -0.670 -0.269 -0.648 RESID 496 (G): 1.008 ----- -0.282 0.596 ----- 0.162 DATA CS_STAT_INFO N RMS: 2.252 ppm Count: 76 Average Difference: 0.025 +/- 2.267 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 86 Average Difference: 0.022 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.793 ppm Count: 75 Average Difference: -0.082 +/- 0.794 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 78 Average Difference: -0.060 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 0.905 ppm Count: 70 Average Difference: 0.000 +/- 0.912 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 76 Average Difference: -0.022 +/- 0.582 ppm