For BMRB entry 25147: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 123.245 3.234 RESID 415 (A): HA 4.280 4.280 4.393 -0.113 RESID 415 (A): C 176.888 176.888 179.023 -2.135 RESID 415 (A): CA 52.211 52.211 53.225 -1.014 RESID 415 (A): CB 19.095 19.095 18.596 0.499 RESID 415 (A): H 8.534 8.534 8.400 0.134 RESID 416 (S): N 115.855 115.855 115.428 0.427 RESID 416 (S): HA 4.449 4.449 4.208 0.241 RESID 416 (S): C 174.791 174.791 176.095 -1.304 RESID 416 (S): CA 57.839 57.839 60.260 -2.421 RESID 416 (S): CB 64.723 64.723 62.934 1.789 RESID 416 (S): H 8.196 8.196 8.374 -0.178 RESID 417 (S): N 117.712 117.712 116.305 1.407 RESID 417 (S): HA 4.245 4.245 4.231 0.014 RESID 417 (S): CA 60.659 60.659 61.022 -0.363 RESID 417 (S): CB 63.153 63.153 62.968 0.185 RESID 417 (S): H 8.733 8.733 7.702 1.031 RESID 418 (T): N 117.253 117.253 116.701 0.552 RESID 418 (T): HA 3.832 3.832 4.238 -0.406 RESID 418 (T): CA 65.956 65.956 64.707 1.249 RESID 418 (T): CB 68.476 68.476 69.146 -0.670 RESID 418 (T): H 7.985 7.985 7.595 0.390 RESID 419 (A): N 125.391 125.391 124.045 1.346 RESID 419 (A): HA 4.100 4.100 4.197 -0.097 RESID 419 (A): C 180.414 180.414 179.864 0.550 RESID 419 (A): CA 55.026 55.026 54.490 0.536 RESID 419 (A): CB 18.460 18.460 18.325 0.135 RESID 419 (A): H 7.799 7.799 7.248 0.551 RESID 420 (I): N 119.148 119.148 117.299 1.849 RESID 420 (I): HA 3.353 3.353 3.835 -0.482 RESID 420 (I): C 177.112 177.112 176.938 0.174 RESID 420 (I): CA 65.961 65.961 61.611 4.350 RESID 420 (I): CB 37.564 37.564 36.446 1.118 RESID 420 (I): H 8.065 8.065 7.520 0.545 RESID 422 (A): N 117.860 117.860 119.911 -2.051 RESID 422 (A): HA 4.010 4.010 4.345 -0.335 RESID 422 (A): C 180.414 180.414 179.098 1.316 RESID 422 (A): CA 55.039 55.039 53.462 1.577 RESID 422 (A): CB 18.152 18.152 19.187 -1.035 RESID 422 (A): H 7.518 7.518 7.461 0.057 RESID 423 (L): N 120.710 120.710 120.555 0.155 RESID 423 (L): HA 4.090 4.090 3.991 0.099 RESID 423 (L): C 178.272 178.272 179.295 -1.023 RESID 423 (L): CA 57.842 57.842 57.813 0.029 RESID 423 (L): CB 42.225 42.225 41.308 0.917 RESID 423 (L): H 7.638 7.638 7.359 0.279 RESID 424 (V): N 119.444 119.444 116.530 2.914 RESID 424 (V): HA 3.310 3.310 3.688 -0.378 RESID 424 (V): C 176.665 176.665 176.878 -0.213 RESID 424 (V): CA 68.149 68.149 65.658 2.491 RESID 424 (V): CB 31.571 31.571 31.241 0.330 RESID 424 (V): H 8.308 8.308 7.534 0.774 RESID 425 (K): N 117.138 117.138 118.316 -1.178 RESID 425 (K): HA 3.600 3.600 4.178 -0.578 RESID 425 (K): CA 60.356 60.356 57.876 2.480 RESID 425 (K): CB 32.834 32.834 32.562 0.272 RESID 425 (K): H 7.774 7.774 7.580 0.194 RESID 426 (K): N 118.718 118.718 120.309 -1.591 RESID 426 (K): HA 3.940 3.940 4.064 -0.124 RESID 426 (K): C 179.209 179.209 178.885 0.324 RESID 426 (K): CA 59.404 59.404 59.286 0.118 RESID 426 (K): CB 33.143 33.143 32.225 0.918 RESID 426 (K): H 7.780 7.780 7.702 0.078 RESID 427 (L): N 120.081 120.081 116.831 3.250 RESID 427 (L): HA 3.930 3.930 4.158 -0.228 RESID 427 (L): C 179.700 179.700 177.829 1.871 RESID 427 (L): CA 57.994 57.994 57.084 0.910 RESID 427 (L): CB 41.907 41.907 41.173 0.734 RESID 427 (L): H 8.517 8.517 7.589 0.928 RESID 428 (I): N 118.014 118.014 113.985 4.029 RESID 428 (I): HA 3.598 3.598 4.089 -0.491 RESID 428 (I): C 178.540 178.540 177.288 1.252 RESID 428 (I): CA 65.640 65.640 61.684 3.956 RESID 428 (I): CB 37.853 37.853 38.033 -0.180 RESID 428 (I): H 7.848 7.848 7.381 0.467 RESID 429 (A): N 120.797 120.797 124.004 -3.207 RESID 429 (A): HA 4.065 4.065 4.230 -0.165 RESID 429 (A): CA 54.722 54.722 54.168 0.554 RESID 429 (A): CB 18.166 18.166 19.073 -0.907 RESID 429 (A): H 8.138 8.138 7.817 0.321 RESID 430 (A): N 117.269 117.269 120.874 -3.605 RESID 430 (A): HA 4.412 4.412 4.635 -0.223 RESID 430 (A): C 177.335 177.335 176.418 0.917 RESID 430 (A): CA 51.588 51.588 51.882 -0.294 RESID 430 (A): CB 19.709 19.709 19.230 0.479 RESID 430 (A): H 7.017 7.017 7.556 -0.539 RESID 431 (E): N 120.710 120.710 118.755 1.955 RESID 431 (E): HA 4.200 4.200 4.531 -0.331 RESID 431 (E): C 174.791 174.791 174.467 0.324 RESID 431 (E): CA 55.648 55.648 55.443 0.205 RESID 431 (E): CB 29.409 29.409 31.766 -2.357 RESID 431 (E): H 7.406 7.406 7.657 -0.251 RESID 432 (N): N 121.962 121.962 120.308 1.654 RESID 432 (N): HA 4.795 4.795 4.967 -0.172 RESID 432 (N): C 175.460 175.460 174.341 1.119 RESID 432 (N): CA 50.348 50.348 50.496 -0.148 RESID 432 (N): CB 39.082 39.082 38.811 0.271 RESID 432 (N): H 8.847 8.847 8.626 0.221 RESID 433 (P): HA 4.260 4.260 4.576 -0.316 RESID 433 (P): CA 64.873 64.873 63.645 1.228 RESID 433 (P): CB 31.635 31.635 31.841 -0.206 RESID 434 (A): N 116.670 116.670 122.902 -6.232 RESID 434 (A): HA 4.320 4.320 4.077 0.243 RESID 434 (A): C 178.093 178.093 178.774 -0.681 RESID 434 (A): CA 52.857 52.857 54.330 -1.473 RESID 434 (A): CB 19.404 19.404 18.654 0.750 RESID 434 (A): H 7.772 7.772 7.886 -0.114 RESID 435 (K): N 118.105 118.105 117.389 0.716 RESID 435 (K): HA 4.495 4.495 4.528 -0.033 RESID 435 (K): C 171.712 171.712 175.694 -3.982 RESID 435 (K): CA 53.766 53.766 56.644 -2.878 RESID 435 (K): CB 33.741 33.741 31.173 2.568 RESID 435 (K): H 7.876 7.876 8.165 -0.289 RESID 436 (P): HA 3.980 3.980 4.385 -0.405 RESID 436 (P): C 176.665 176.665 176.369 0.296 RESID 436 (P): CA 63.156 63.156 63.325 -0.169 RESID 436 (P): CB 31.754 31.754 32.196 -0.442 RESID 437 (L): N 120.081 120.081 112.537 7.544 RESID 437 (L): HA 4.173 4.173 4.602 -0.429 RESID 437 (L): CA 54.732 54.732 54.679 0.053 RESID 437 (L): CB 43.148 43.148 41.383 1.765 RESID 437 (L): H 8.475 8.475 8.007 0.468 RESID 438 (S): N 122.890 122.890 115.072 7.818 RESID 438 (S): HA 4.464 4.464 4.881 -0.417 RESID 438 (S): C 174.077 174.077 173.775 0.302 RESID 438 (S): CA 57.232 57.232 56.713 0.519 RESID 438 (S): CB 64.735 64.735 64.813 -0.078 RESID 438 (S): H 8.737 8.737 7.662 1.075 RESID 439 (D): N 122.516 122.516 119.785 2.731 RESID 439 (D): HA 4.519 4.519 4.653 -0.134 RESID 439 (D): C 179.923 179.923 177.169 2.754 RESID 439 (D): CA 58.233 58.233 54.643 3.590 RESID 439 (D): CB 38.783 38.783 41.091 -2.308 RESID 439 (D): H 9.080 9.080 8.416 0.664 RESID 441 (K): N 126.646 126.646 121.663 4.983 RESID 441 (K): HA 4.193 4.193 3.983 0.210 RESID 441 (K): C 178.986 178.986 178.315 0.671 RESID 441 (K): CA 58.472 58.472 59.379 -0.907 RESID 441 (K): CB 31.590 31.590 32.575 -0.985 RESID 441 (K): H 8.190 8.190 7.925 0.265 RESID 442 (L): N 119.597 119.597 113.954 5.643 RESID 442 (L): HA 3.932 3.932 4.145 -0.213 RESID 442 (L): C 178.049 178.049 178.638 -0.589 RESID 442 (L): CA 59.092 59.092 57.744 1.348 RESID 442 (L): CB 43.453 43.453 41.083 2.370 RESID 442 (L): H 8.736 8.736 8.416 0.320 RESID 443 (T): N 114.306 114.306 109.740 4.566 RESID 443 (T): HA 3.684 3.684 4.128 -0.444 RESID 443 (T): CA 68.464 68.464 64.872 3.592 RESID 443 (T): CB 67.736 67.736 67.962 -0.226 RESID 443 (T): H 7.872 7.872 7.410 0.462 RESID 444 (S): N 119.011 119.011 119.042 -0.031 RESID 444 (S): HA 4.304 4.304 4.131 0.173 RESID 444 (S): CA 61.908 61.908 62.016 -0.108 RESID 444 (S): CB 63.000 63.000 62.923 0.077 RESID 444 (S): H 7.807 7.807 7.968 -0.161 RESID 445 (L): N 124.290 124.290 120.832 3.458 RESID 445 (L): HA 4.065 4.065 4.085 -0.020 RESID 445 (L): C 180.637 180.637 178.177 2.460 RESID 445 (L): CA 58.472 58.472 57.625 0.847 RESID 445 (L): CB 42.223 42.223 42.075 0.148 RESID 445 (L): H 8.691 8.691 7.446 1.245 RESID 446 (L): N 120.394 120.394 117.244 3.150 RESID 446 (L): HA 3.880 3.880 4.168 -0.288 RESID 446 (L): C 179.477 179.477 178.390 1.087 RESID 446 (L): CA 59.087 59.087 56.518 2.569 RESID 446 (L): CB 40.027 40.027 42.651 -2.624 RESID 446 (L): H 8.316 8.316 7.558 0.758 RESID 447 (S): N 117.100 117.100 114.495 2.605 RESID 447 (S): HA 4.150 4.150 4.451 -0.301 RESID 447 (S): CA 61.907 61.907 60.230 1.677 RESID 447 (S): CB 62.534 62.534 63.091 -0.557 RESID 447 (S): H 7.940 7.940 8.189 -0.249 RESID 448 (E): N 122.587 122.587 120.737 1.850 RESID 448 (E): HA 4.100 4.100 4.092 0.008 RESID 448 (E): C 177.602 177.602 177.882 -0.280 RESID 448 (E): CA 59.096 59.096 58.641 0.455 RESID 448 (E): CB 29.679 29.679 29.297 0.382 RESID 448 (E): H 7.826 7.826 7.886 -0.060 RESID 449 (Q): N 115.407 115.407 116.965 -1.558 RESID 449 (Q): HA 4.451 4.451 4.439 0.012 RESID 449 (Q): C 175.460 175.460 177.244 -1.784 RESID 449 (Q): CA 55.032 55.032 55.657 -0.625 RESID 449 (Q): CB 28.962 28.962 30.196 -1.234 RESID 449 (Q): H 7.407 7.407 7.709 -0.302 RESID 450 (G): N 106.806 106.806 105.475 1.331 RESID 450 (G): C 173.586 173.586 174.461 -0.875 RESID 450 (G): CA 45.657 45.657 44.939 0.718 RESID 450 (G): H 7.827 7.827 7.520 0.307 RESID 451 (I): N 122.265 122.265 123.207 -0.942 RESID 451 (I): HA 4.050 4.050 4.185 -0.135 RESID 451 (I): CA 60.353 60.353 61.055 -0.702 RESID 451 (I): CB 38.475 38.475 38.357 0.118 RESID 451 (I): H 7.752 7.752 7.840 -0.088 RESID 452 (M): N 127.584 127.584 120.114 7.470 RESID 452 (M): HA 4.499 4.499 4.771 -0.272 RESID 452 (M): H 8.550 8.550 8.217 0.333 RESID 453 (V): N 121.175 121.175 115.053 6.122 RESID 453 (V): HA 4.520 4.520 4.322 0.198 RESID 453 (V): C 173.363 173.363 176.848 -3.485 RESID 453 (V): CA 59.408 59.408 62.387 -2.979 RESID 453 (V): CB 35.662 35.662 32.479 3.183 RESID 453 (V): H 8.273 8.273 7.730 0.543 RESID 454 (A): N 123.836 123.836 125.146 -1.310 RESID 454 (A): HA 4.450 4.450 4.048 0.402 RESID 454 (A): C 178.763 178.763 179.792 -1.029 RESID 454 (A): CA 51.289 51.289 55.083 -3.794 RESID 454 (A): CB 20.024 20.024 18.057 1.967 RESID 454 (A): H 8.095 8.095 8.315 -0.220 RESID 455 (R): N 124.309 124.309 118.242 6.067 RESID 455 (R): HA 4.100 4.100 3.997 0.103 RESID 455 (R): CA 60.025 60.025 60.070 -0.045 RESID 455 (R): CB 29.712 29.712 29.881 -0.169 RESID 455 (R): H 8.908 8.908 8.413 0.495 RESID 456 (R): N 115.733 115.733 118.464 -2.731 RESID 456 (R): HA 4.090 4.090 4.282 -0.192 RESID 456 (R): C 178.049 178.049 178.490 -0.441 RESID 456 (R): CA 58.773 58.773 58.095 0.678 RESID 456 (R): CB 29.410 29.410 30.076 -0.666 RESID 456 (R): H 8.606 8.606 7.824 0.782 RESID 457 (T): N 118.198 118.198 117.766 0.432 RESID 457 (T): HA 3.810 3.810 3.847 -0.037 RESID 457 (T): CA 65.672 65.672 67.579 -1.907 RESID 457 (T): CB 68.433 68.433 68.709 -0.276 RESID 457 (T): H 7.268 7.268 8.574 -1.306 RESID 458 (V): N 123.230 123.230 120.882 2.348 RESID 458 (V): HA 3.380 3.380 3.679 -0.299 RESID 458 (V): C 177.335 177.335 177.495 -0.160 RESID 458 (V): CA 68.463 68.463 66.285 2.178 RESID 458 (V): CB 30.993 30.993 31.567 -0.574 RESID 458 (V): H 7.755 7.755 7.824 -0.069 RESID 459 (A): N 121.126 121.126 120.968 0.158 RESID 459 (A): HA 3.900 3.900 4.008 -0.108 RESID 459 (A): CA 55.963 55.963 55.150 0.813 RESID 459 (A): CB 18.454 18.454 18.125 0.329 RESID 459 (A): H 8.138 8.138 7.652 0.486 RESID 460 (K): N 117.101 117.101 119.268 -2.167 RESID 460 (K): HA 4.020 4.020 3.979 0.041 RESID 460 (K): C 180.637 180.637 179.120 1.517 RESID 460 (K): CA 59.393 59.393 59.300 0.093 RESID 460 (K): CB 31.892 31.892 32.410 -0.518 RESID 460 (K): H 7.395 7.395 7.946 -0.551 RESID 461 (Y): N 120.077 120.077 117.634 2.443 RESID 461 (Y): HA 4.380 4.380 4.523 -0.143 RESID 461 (Y): C 179.477 179.477 177.893 1.584 RESID 461 (Y): CA 61.281 61.281 59.727 1.554 RESID 461 (Y): CB 37.847 37.847 38.026 -0.179 RESID 461 (Y): H 8.377 8.377 8.202 0.175 RESID 462 (R): N 122.298 122.298 121.211 1.087 RESID 462 (R): HA 3.775 3.775 3.867 -0.092 RESID 462 (R): C 178.763 178.763 178.179 0.584 RESID 462 (R): CA 61.578 61.578 60.417 1.161 RESID 462 (R): CB 28.842 28.842 29.884 -1.042 RESID 462 (R): H 9.036 9.036 8.338 0.698 RESID 463 (E): N 119.258 119.258 117.446 1.812 RESID 463 (E): HA 4.012 4.012 4.126 -0.114 RESID 463 (E): C 181.351 181.351 178.025 3.326 RESID 463 (E): CA 59.702 59.702 58.561 1.141 RESID 463 (E): CB 29.092 29.092 29.304 -0.212 RESID 463 (E): H 8.769 8.769 7.881 0.888 RESID 464 (S): N 117.990 117.990 114.973 3.017 RESID 464 (S): HA 4.380 4.380 4.333 0.047 RESID 464 (S): CA 61.459 61.459 60.813 0.646 RESID 464 (S): CB 62.844 62.844 63.879 -1.035 RESID 464 (S): H 8.369 8.369 7.801 0.568 RESID 465 (L): N 123.666 123.666 121.445 2.221 RESID 465 (L): HA 4.370 4.370 4.161 0.209 RESID 465 (L): CA 55.030 55.030 56.759 -1.729 RESID 465 (L): CB 43.782 43.782 42.418 1.364 RESID 465 (L): H 7.376 7.376 8.323 -0.947 RESID 466 (S): N 112.635 112.635 112.079 0.556 RESID 466 (S): HA 3.980 3.980 4.090 -0.110 RESID 466 (S): CA 59.069 59.069 59.106 -0.037 RESID 466 (S): CB 61.339 61.339 62.001 -0.661 RESID 466 (S): H 8.172 8.172 7.966 0.206 RESID 467 (I): N 120.858 120.858 124.550 -3.692 RESID 467 (I): HA 4.490 4.490 4.114 0.376 RESID 467 (I): C 174.523 174.523 174.911 -0.388 RESID 467 (I): CA 58.472 58.472 60.314 -1.842 RESID 467 (I): CB 40.000 40.000 38.700 1.300 RESID 467 (I): H 7.329 7.329 8.277 -0.948 RESID 468 (P): HA 4.620 4.620 4.721 -0.101 RESID 468 (P): CA 62.300 62.300 61.666 0.633 RESID 468 (P): CB 33.900 33.900 30.972 2.928 RESID 469 (P): HA 4.170 4.170 4.427 -0.257 RESID 469 (P): C 177.602 177.602 176.928 0.674 RESID 469 (P): CA 62.845 62.845 62.914 -0.069 RESID 469 (P): CB 32.111 32.111 32.109 0.002 RESID 470 (S): N 116.953 116.953 112.603 4.350 RESID 470 (S): HA 3.480 3.480 4.144 -0.664 RESID 470 (S): CA 63.331 63.331 59.099 4.232 RESID 470 (S): CB 61.937 61.937 62.923 -0.986 RESID 470 (S): H 8.554 8.554 8.588 -0.034 RESID 471 (N): N 117.565 117.565 117.310 0.255 RESID 471 (N): HA 4.373 4.373 4.991 -0.618 RESID 471 (N): CA 55.963 55.963 53.280 2.683 RESID 471 (N): CB 37.240 37.240 38.925 -1.685 RESID 471 (N): H 8.454 8.454 8.470 -0.016 RESID 472 (Q): N 117.288 117.288 118.973 -1.685 RESID 472 (Q): HA 4.334 4.334 4.298 0.036 RESID 472 (Q): CA 56.604 56.604 56.879 -0.275 RESID 472 (Q): CB 30.011 30.011 29.036 0.975 RESID 472 (Q): H 7.607 7.607 8.065 -0.458 RESID 473 (R): N 117.974 117.974 118.186 -0.212 RESID 473 (R): HA 4.310 4.310 4.043 0.267 RESID 473 (R): C 175.951 175.951 174.432 1.519 RESID 473 (R): CA 57.516 57.516 56.944 0.572 RESID 473 (R): CB 30.657 30.657 28.797 1.860 RESID 473 (R): H 7.555 7.555 8.172 -0.617 RESID 474 (K): N 119.507 119.507 120.142 -0.635 RESID 474 (K): HA 4.200 4.200 4.453 -0.253 RESID 474 (K): CA 57.223 57.223 55.486 1.737 RESID 474 (K): CB 33.144 33.144 33.045 0.099 RESID 474 (K): H 7.237 7.237 7.798 -0.561 RESID 475 (Q): N 123.134 123.134 122.899 0.235 RESID 475 (Q): HA 4.200 4.200 4.096 0.104 RESID 475 (Q): CA 55.673 55.673 58.353 -2.680 RESID 475 (Q): CB 30.034 30.034 28.915 1.119 RESID 475 (Q): H 7.995 7.995 8.626 -0.631 RESID 476 (L): N 123.446 123.446 117.521 5.925 RESID 476 (L): HA 4.288 4.288 4.547 -0.259 RESID 476 (L): CA 55.235 55.235 54.654 0.581 RESID 476 (L): CB 42.233 42.233 43.102 -0.869 RESID 476 (L): H 8.228 8.228 7.830 0.398 RESID 477 (V): N 120.197 120.197 116.141 4.056 RESID 477 (V): HA 4.050 4.050 4.478 -0.428 RESID 477 (V): CA 62.231 62.231 60.904 1.327 RESID 477 (V): CB 32.855 32.855 34.218 -1.363 RESID 477 (V): H 7.907 7.907 7.625 0.282 RESID 478 (A): N 127.433 127.433 125.554 1.879 RESID 478 (A): HA 4.250 4.250 4.484 -0.234 RESID 478 (A): C 177.335 177.335 175.933 1.402 RESID 478 (A): CA 52.857 52.857 52.393 0.464 RESID 478 (A): CB 19.404 19.404 19.720 -0.316 RESID 478 (A): H 8.300 8.300 7.983 0.317 RESID 479 (N): N 117.882 117.882 121.908 -4.026 RESID 479 (N): CA 53.454 53.454 54.295 -0.841 RESID 479 (N): CB 39.117 39.117 39.383 -0.266 RESID 479 (N): H 8.347 8.347 8.509 -0.162 RESID 480 (S): N 116.158 116.158 115.359 0.799 RESID 480 (S): HA 4.440 4.440 4.288 0.152 RESID 480 (S): C 174.523 174.523 175.962 -1.439 RESID 480 (S): CA 58.812 58.812 60.852 -2.040 RESID 480 (S): CB 64.086 64.086 62.888 1.198 RESID 480 (S): H 8.254 8.254 8.545 -0.291 RESID 481 (S): N 117.671 117.671 112.189 5.482 RESID 481 (S): HA 4.449 4.449 4.451 -0.002 RESID 481 (S): H 8.269 8.269 7.948 0.321 RESID 483 (V): N 121.006 121.006 117.606 3.400 RESID 483 (V): HA 4.010 4.010 3.886 0.124 RESID 483 (V): C 176.130 176.130 175.967 0.163 RESID 483 (V): CA 63.131 63.131 64.171 -1.040 RESID 483 (V): CB 32.537 32.537 32.053 0.484 RESID 483 (V): H 8.000 8.000 7.718 0.282 RESID 484 (D): N 123.054 123.054 117.748 5.306 RESID 484 (D): HA 4.505 4.505 4.283 0.222 RESID 484 (D): CA 54.888 54.888 55.210 -0.322 RESID 484 (D): CB 41.269 41.269 39.367 1.902 RESID 484 (D): H 8.234 8.234 8.391 -0.157 RESID 485 (K): N 121.787 121.787 120.189 1.598 RESID 485 (K): HA 4.120 4.120 4.172 -0.052 RESID 485 (K): C 177.335 177.335 176.475 0.860 RESID 485 (K): CA 57.529 57.529 56.255 1.274 RESID 485 (K): CB 32.842 32.842 31.136 1.706 RESID 485 (K): H 8.158 8.158 8.498 -0.340 RESID 486 (L): N 121.787 121.787 122.541 -0.754 RESID 486 (L): HA 4.177 4.177 4.867 -0.690 RESID 486 (L): C 177.826 177.826 177.587 0.239 RESID 486 (L): CA 55.986 55.986 54.534 1.452 RESID 486 (L): CB 41.919 41.919 42.165 -0.246 RESID 486 (L): H 8.081 8.081 7.876 0.205 RESID 487 (A): N 123.514 123.514 123.560 -0.046 RESID 487 (A): HA 4.134 4.134 4.161 -0.027 RESID 487 (A): C 178.540 178.540 179.396 -0.856 RESID 487 (A): CA 53.466 53.466 54.297 -0.831 RESID 487 (A): CB 18.807 18.807 18.108 0.699 RESID 487 (A): H 7.972 7.972 8.429 -0.457 RESID 488 (A): N 121.787 121.787 122.160 -0.373 RESID 488 (A): H 8.004 8.004 8.161 -0.157 RESID 489 (A): N 121.702 121.702 121.744 -0.042 RESID 489 (A): HA 4.171 4.171 4.054 0.117 RESID 489 (A): H 7.923 7.923 8.049 -0.126 RESID 490 (L): N 119.946 119.946 117.203 2.743 RESID 490 (L): HA 4.190 4.190 4.105 0.085 RESID 490 (L): CA 55.651 55.651 56.748 -1.097 RESID 490 (L): CB 42.513 42.513 42.248 0.265 RESID 490 (L): H 7.907 7.907 7.509 0.398 RESID 491 (E): N 120.394 120.394 115.747 4.647 RESID 491 (E): HA 4.177 4.177 4.433 -0.256 RESID 491 (E): CA 56.911 56.911 55.655 1.256 RESID 491 (E): CB 30.330 30.330 29.709 0.621 RESID 491 (E): H 8.034 8.034 7.487 0.547 RESID 492 (H): N 119.148 119.148 120.467 -1.319 RESID 492 (H): C 174.523 174.523 174.683 -0.160 RESID 492 (H): CA 56.283 56.283 57.051 -0.768 RESID 492 (H): H 8.158 8.158 7.770 0.388 N HA C CA CB H RESID 416 (S): 0.427 0.241 -1.304 -2.421 1.789 -0.178 RESID 417 (S): 1.407 0.014 ----- -0.363 0.185 1.031 RESID 418 (T): 0.552 -0.406 ----- 1.249 -0.670 0.390 RESID 419 (A): 1.346 -0.097 0.550 0.536 0.135 0.551 RESID 420 (I): 1.849 -0.482 0.174 4.350 1.118 0.545 RESID 422 (A): -2.051 -0.335 1.316 1.577 -1.035 0.057 RESID 423 (L): 0.155 0.099 -1.023 0.029 0.917 0.279 RESID 424 (V): 2.914 -0.378 -0.213 2.491 0.330 0.774 RESID 425 (K): -1.178 -0.578 ----- 2.480 0.272 0.194 RESID 426 (K): -1.591 -0.124 0.324 0.118 0.918 0.078 RESID 427 (L): 3.250 -0.228 1.871 0.910 0.734 0.928 RESID 428 (I): 4.029 -0.491 1.252 3.956 -0.180 0.467 RESID 429 (A): -3.207 -0.165 ----- 0.554 -0.907 0.321 RESID 430 (A): -3.605 -0.223 0.917 -0.294 0.479 -0.539 RESID 431 (E): 1.955 -0.331 0.324 0.205 -2.357 -0.251 RESID 432 (N): 1.654 -0.172 1.119 -0.148 0.271 0.221 RESID 433 (P): ----- -0.316 ----- 1.228 -0.206 ----- RESID 434 (A): -6.232 0.243 -0.681 -1.473 0.750 -0.114 RESID 435 (K): 0.716 -0.033 -3.982 -2.878 2.568 -0.289 RESID 436 (P): ----- -0.405 0.296 -0.169 -0.442 ----- RESID 437 (L): 7.544 -0.429 ----- 0.053 1.765 0.468 RESID 438 (S): 7.818 -0.417 0.302 0.519 -0.078 1.075 RESID 439 (D): 2.731 -0.134 2.754 3.590 -2.308 0.664 RESID 441 (K): 4.983 0.210 0.671 -0.907 -0.985 0.265 RESID 442 (L): 5.643 -0.213 -0.589 1.348 2.370 0.320 RESID 443 (T): 4.566 -0.444 ----- 3.592 -0.226 0.462 RESID 444 (S): -0.031 0.173 ----- -0.108 0.077 -0.161 RESID 445 (L): 3.458 -0.020 2.460 0.847 0.148 1.245 RESID 446 (L): 3.150 -0.288 1.087 2.569 -2.624 0.758 RESID 447 (S): 2.605 -0.301 ----- 1.677 -0.557 -0.249 RESID 448 (E): 1.850 0.008 -0.280 0.455 0.382 -0.060 RESID 449 (Q): -1.558 0.012 -1.784 -0.625 -1.234 -0.302 RESID 450 (G): 1.331 ----- -0.875 0.718 ----- 0.307 RESID 451 (I): -0.942 -0.135 ----- -0.702 0.118 -0.088 RESID 452 (M): 7.470 -0.272 ----- ----- ----- 0.333 RESID 453 (V): 6.122 0.198 -3.485 -2.979 3.183 0.543 RESID 454 (A): -1.310 0.402 -1.029 -3.794 1.967 -0.220 RESID 455 (R): 6.067 0.103 ----- -0.045 -0.169 0.495 RESID 456 (R): -2.731 -0.192 -0.441 0.678 -0.666 0.782 RESID 457 (T): 0.432 -0.037 ----- -1.907 -0.276 -1.306 RESID 458 (V): 2.348 -0.299 -0.160 2.178 -0.574 -0.069 RESID 459 (A): 0.158 -0.108 ----- 0.813 0.329 0.486 RESID 460 (K): -2.167 0.041 1.517 0.093 -0.518 -0.551 RESID 461 (Y): 2.443 -0.143 1.584 1.554 -0.179 0.175 RESID 462 (R): 1.087 -0.092 0.584 1.161 -1.042 0.698 RESID 463 (E): 1.812 -0.114 3.326 1.141 -0.212 0.888 RESID 464 (S): 3.017 0.047 ----- 0.646 -1.035 0.568 RESID 465 (L): 2.221 0.209 ----- -1.729 1.364 -0.947 RESID 466 (S): 0.556 -0.110 ----- -0.037 -0.661 0.206 RESID 467 (I): -3.692 0.376 -0.388 -1.842 1.300 -0.948 RESID 468 (P): ----- -0.101 ----- 0.633 2.928 ----- RESID 469 (P): ----- -0.257 0.674 -0.069 0.002 ----- RESID 470 (S): 4.350 -0.664 ----- 4.232 -0.986 -0.034 RESID 471 (N): 0.255 -0.618 ----- 2.683 -1.685 -0.016 RESID 472 (Q): -1.685 0.036 ----- -0.275 0.975 -0.458 RESID 473 (R): -0.212 0.267 1.519 0.572 1.860 -0.617 RESID 474 (K): -0.635 -0.253 ----- 1.737 0.099 -0.561 RESID 475 (Q): 0.235 0.104 ----- -2.680 1.119 -0.631 RESID 476 (L): 5.925 -0.259 ----- 0.581 -0.869 0.398 RESID 477 (V): 4.056 -0.428 ----- 1.327 -1.363 0.282 RESID 478 (A): 1.879 -0.234 1.402 0.464 -0.316 0.317 RESID 479 (N): -4.026 ----- ----- -0.841 -0.266 -0.162 RESID 480 (S): 0.799 0.152 -1.439 -2.040 1.198 -0.291 RESID 481 (S): 5.482 -0.002 ----- ----- ----- 0.321 RESID 483 (V): 3.400 0.124 0.163 -1.040 0.484 0.282 RESID 484 (D): 5.306 0.222 ----- -0.322 1.902 -0.157 RESID 485 (K): 1.598 -0.052 0.860 1.274 1.706 -0.340 RESID 486 (L): -0.754 -0.690 0.239 1.452 -0.246 0.205 RESID 487 (A): -0.046 -0.027 -0.856 -0.831 0.699 -0.457 RESID 488 (A): -0.373 ----- ----- ----- ----- -0.157 RESID 489 (A): -0.042 0.117 ----- ----- ----- -0.126 RESID 490 (L): 2.743 0.085 ----- -1.097 0.265 0.398 RESID 491 (E): 4.647 -0.256 ----- 1.256 0.621 0.547 RESID 492 (H): -1.319 ----- -0.160 -0.768 ----- 0.388 DATA CS_STAT_INFO N RMS: 3.266 ppm Count: 71 Average Difference: -1.467 +/- 2.938 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 73 Average Difference: 0.120 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.456 ppm Count: 43 Average Difference: -0.150 +/- 1.465 ppm DATA CS_STAT_INFO CA RMS: 1.716 ppm Count: 71 Average Difference: -0.368 +/- 1.688 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 69 Average Difference: -0.188 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 71 Average Difference: -0.135 +/- 0.501 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 123.409 3.070 RESID 415 (A): HA 4.280 4.280 4.363 -0.083 RESID 415 (A): C 176.888 176.888 178.329 -1.441 RESID 415 (A): CA 52.211 52.211 53.774 -1.563 RESID 415 (A): CB 19.095 19.095 18.638 0.457 RESID 415 (A): H 8.534 8.534 8.406 0.128 RESID 416 (S): N 115.855 115.855 114.469 1.386 RESID 416 (S): HA 4.449 4.449 4.349 0.100 RESID 416 (S): C 174.791 174.791 176.366 -1.575 RESID 416 (S): CA 57.839 57.839 60.276 -2.437 RESID 416 (S): CB 64.723 64.723 62.985 1.738 RESID 416 (S): H 8.196 8.196 8.319 -0.123 RESID 417 (S): N 117.712 117.712 117.772 -0.060 RESID 417 (S): HA 4.245 4.245 4.307 -0.062 RESID 417 (S): CA 60.659 60.659 61.357 -0.698 RESID 417 (S): CB 63.153 63.153 63.152 0.001 RESID 417 (S): H 8.733 8.733 7.736 0.997 RESID 418 (T): N 117.253 117.253 116.221 1.032 RESID 418 (T): HA 3.832 3.832 4.290 -0.458 RESID 418 (T): CA 65.956 65.956 64.804 1.152 RESID 418 (T): CB 68.476 68.476 68.858 -0.382 RESID 418 (T): H 7.985 7.985 7.628 0.357 RESID 419 (A): N 125.391 125.391 125.550 -0.159 RESID 419 (A): HA 4.100 4.100 4.107 -0.007 RESID 419 (A): C 180.414 180.414 179.438 0.976 RESID 419 (A): CA 55.026 55.026 54.883 0.143 RESID 419 (A): CB 18.460 18.460 18.150 0.310 RESID 419 (A): H 7.799 7.799 7.696 0.103 RESID 420 (I): N 119.148 119.148 116.891 2.257 RESID 420 (I): HA 3.353 3.353 3.893 -0.540 RESID 420 (I): C 177.112 177.112 176.660 0.452 RESID 420 (I): CA 65.961 65.961 61.111 4.850 RESID 420 (I): CB 37.564 37.564 36.116 1.448 RESID 420 (I): H 8.065 8.065 7.512 0.553 RESID 422 (A): N 117.860 117.860 119.920 -2.060 RESID 422 (A): HA 4.010 4.010 4.345 -0.335 RESID 422 (A): C 180.414 180.414 179.325 1.089 RESID 422 (A): CA 55.039 55.039 53.451 1.588 RESID 422 (A): CB 18.152 18.152 19.139 -0.987 RESID 422 (A): H 7.518 7.518 7.375 0.143 RESID 423 (L): N 120.710 120.710 120.531 0.179 RESID 423 (L): HA 4.090 4.090 3.964 0.126 RESID 423 (L): C 178.272 178.272 179.310 -1.038 RESID 423 (L): CA 57.842 57.842 57.839 0.003 RESID 423 (L): CB 42.225 42.225 41.223 1.002 RESID 423 (L): H 7.638 7.638 7.285 0.353 RESID 424 (V): N 119.444 119.444 117.362 2.082 RESID 424 (V): HA 3.310 3.310 3.560 -0.250 RESID 424 (V): C 176.665 176.665 177.428 -0.763 RESID 424 (V): CA 68.149 68.149 66.407 1.742 RESID 424 (V): CB 31.571 31.571 31.260 0.311 RESID 424 (V): H 8.308 8.308 7.562 0.746 RESID 425 (K): N 117.138 117.138 119.068 -1.930 RESID 425 (K): HA 3.600 3.600 4.144 -0.544 RESID 425 (K): CA 60.356 60.356 58.157 2.199 RESID 425 (K): CB 32.834 32.834 32.078 0.756 RESID 425 (K): H 7.774 7.774 7.674 0.100 RESID 426 (K): N 118.718 118.718 120.253 -1.535 RESID 426 (K): HA 3.940 3.940 4.013 -0.073 RESID 426 (K): C 179.209 179.209 178.233 0.976 RESID 426 (K): CA 59.404 59.404 59.336 0.068 RESID 426 (K): CB 33.143 33.143 32.326 0.817 RESID 426 (K): H 7.780 7.780 7.712 0.068 RESID 427 (L): N 120.081 120.081 118.335 1.746 RESID 427 (L): HA 3.930 3.930 4.211 -0.281 RESID 427 (L): C 179.700 179.700 178.948 0.752 RESID 427 (L): CA 57.994 57.994 56.750 1.244 RESID 427 (L): CB 41.907 41.907 41.529 0.378 RESID 427 (L): H 8.517 8.517 7.391 1.126 RESID 428 (I): N 118.014 118.014 118.914 -0.900 RESID 428 (I): HA 3.598 3.598 3.676 -0.078 RESID 428 (I): C 178.540 178.540 178.036 0.504 RESID 428 (I): CA 65.640 65.640 64.451 1.189 RESID 428 (I): CB 37.853 37.853 37.117 0.736 RESID 428 (I): H 7.848 7.848 7.468 0.380 RESID 429 (A): N 120.797 120.797 123.225 -2.428 RESID 429 (A): HA 4.065 4.065 4.073 -0.008 RESID 429 (A): CA 54.722 54.722 54.508 0.214 RESID 429 (A): CB 18.166 18.166 18.899 -0.733 RESID 429 (A): H 8.138 8.138 7.853 0.285 RESID 430 (A): N 117.269 117.269 119.206 -1.937 RESID 430 (A): HA 4.412 4.412 4.495 -0.083 RESID 430 (A): C 177.335 177.335 175.414 1.921 RESID 430 (A): CA 51.588 51.588 51.974 -0.386 RESID 430 (A): CB 19.709 19.709 19.737 -0.028 RESID 430 (A): H 7.017 7.017 7.514 -0.497 RESID 431 (E): N 120.710 120.710 119.759 0.951 RESID 431 (E): HA 4.200 4.200 4.535 -0.335 RESID 431 (E): C 174.791 174.791 174.413 0.378 RESID 431 (E): CA 55.648 55.648 55.618 0.030 RESID 431 (E): CB 29.409 29.409 33.049 -3.640 RESID 431 (E): H 7.406 7.406 7.856 -0.450 RESID 432 (N): N 121.962 121.962 121.057 0.905 RESID 432 (N): HA 4.795 4.795 5.062 -0.267 RESID 432 (N): C 175.460 175.460 174.307 1.153 RESID 432 (N): CA 50.348 50.348 50.485 -0.137 RESID 432 (N): CB 39.082 39.082 38.554 0.528 RESID 432 (N): H 8.847 8.847 8.705 0.142 RESID 433 (P): HA 4.260 4.260 4.375 -0.115 RESID 433 (P): CA 64.873 64.873 63.303 1.570 RESID 433 (P): CB 31.635 31.635 31.975 -0.340 RESID 434 (A): N 116.670 116.670 123.308 -6.638 RESID 434 (A): HA 4.320 4.320 4.056 0.264 RESID 434 (A): C 178.093 178.093 178.574 -0.481 RESID 434 (A): CA 52.857 52.857 54.449 -1.592 RESID 434 (A): CB 19.404 19.404 18.303 1.101 RESID 434 (A): H 7.772 7.772 7.846 -0.074 RESID 435 (K): N 118.105 118.105 118.902 -0.797 RESID 435 (K): HA 4.495 4.495 4.431 0.064 RESID 435 (K): C 171.712 171.712 175.243 -3.531 RESID 435 (K): CA 53.766 53.766 56.954 -3.188 RESID 435 (K): CB 33.741 33.741 31.430 2.311 RESID 435 (K): H 7.876 7.876 8.547 -0.671 RESID 436 (P): HA 3.980 3.980 4.442 -0.462 RESID 436 (P): C 176.665 176.665 175.973 0.692 RESID 436 (P): CA 63.156 63.156 62.450 0.706 RESID 436 (P): CB 31.754 31.754 32.241 -0.487 RESID 437 (L): N 120.081 120.081 121.008 -0.927 RESID 437 (L): HA 4.173 4.173 4.424 -0.251 RESID 437 (L): CA 54.732 54.732 54.436 0.296 RESID 437 (L): CB 43.148 43.148 42.503 0.645 RESID 437 (L): H 8.475 8.475 8.222 0.253 RESID 438 (S): N 122.890 122.890 120.539 2.351 RESID 438 (S): HA 4.464 4.464 4.305 0.159 RESID 438 (S): C 174.077 174.077 174.620 -0.543 RESID 438 (S): CA 57.232 57.232 59.374 -2.142 RESID 438 (S): CB 64.735 64.735 63.873 0.862 RESID 438 (S): H 8.737 8.737 8.607 0.130 RESID 439 (D): N 122.516 122.516 116.642 5.874 RESID 439 (D): HA 4.519 4.519 4.377 0.142 RESID 439 (D): C 179.923 179.923 175.925 3.998 RESID 439 (D): CA 58.233 58.233 56.231 2.002 RESID 439 (D): CB 38.783 38.783 39.669 -0.886 RESID 439 (D): H 9.080 9.080 9.025 0.055 RESID 441 (K): N 126.646 126.646 121.856 4.790 RESID 441 (K): HA 4.193 4.193 4.425 -0.232 RESID 441 (K): C 178.986 178.986 178.087 0.899 RESID 441 (K): CA 58.472 58.472 58.249 0.223 RESID 441 (K): CB 31.590 31.590 32.995 -1.405 RESID 441 (K): H 8.190 8.190 8.128 0.062 RESID 442 (L): N 119.597 119.597 116.461 3.136 RESID 442 (L): HA 3.932 3.932 4.226 -0.294 RESID 442 (L): C 178.049 178.049 178.537 -0.488 RESID 442 (L): CA 59.092 59.092 58.245 0.847 RESID 442 (L): CB 43.453 43.453 40.958 2.495 RESID 442 (L): H 8.736 8.736 7.801 0.935 RESID 443 (T): N 114.306 114.306 111.781 2.525 RESID 443 (T): HA 3.684 3.684 4.042 -0.358 RESID 443 (T): CA 68.464 68.464 65.401 3.063 RESID 443 (T): CB 67.736 67.736 67.720 0.016 RESID 443 (T): H 7.872 7.872 8.235 -0.363 RESID 444 (S): N 119.011 119.011 119.389 -0.378 RESID 444 (S): HA 4.304 4.304 4.132 0.172 RESID 444 (S): CA 61.908 61.908 62.137 -0.229 RESID 444 (S): CB 63.000 63.000 62.737 0.263 RESID 444 (S): H 7.807 7.807 7.856 -0.049 RESID 445 (L): N 124.290 124.290 121.553 2.737 RESID 445 (L): HA 4.065 4.065 4.040 0.025 RESID 445 (L): C 180.637 180.637 178.049 2.588 RESID 445 (L): CA 58.472 58.472 57.821 0.651 RESID 445 (L): CB 42.223 42.223 41.975 0.248 RESID 445 (L): H 8.691 8.691 7.498 1.193 RESID 446 (L): N 120.394 120.394 117.735 2.659 RESID 446 (L): HA 3.880 3.880 4.127 -0.247 RESID 446 (L): C 179.477 179.477 178.418 1.059 RESID 446 (L): CA 59.087 59.087 56.934 2.153 RESID 446 (L): CB 40.027 40.027 42.514 -2.487 RESID 446 (L): H 8.316 8.316 7.299 1.017 RESID 447 (S): N 117.100 117.100 114.226 2.874 RESID 447 (S): HA 4.150 4.150 4.417 -0.267 RESID 447 (S): CA 61.907 61.907 60.226 1.681 RESID 447 (S): CB 62.534 62.534 63.047 -0.513 RESID 447 (S): H 7.940 7.940 8.186 -0.246 RESID 448 (E): N 122.587 122.587 120.381 2.206 RESID 448 (E): HA 4.100 4.100 4.105 -0.005 RESID 448 (E): C 177.602 177.602 177.733 -0.131 RESID 448 (E): CA 59.096 59.096 58.716 0.380 RESID 448 (E): CB 29.679 29.679 29.483 0.196 RESID 448 (E): H 7.826 7.826 7.868 -0.042 RESID 449 (Q): N 115.407 115.407 115.571 -0.164 RESID 449 (Q): HA 4.451 4.451 4.481 -0.030 RESID 449 (Q): C 175.460 175.460 177.195 -1.735 RESID 449 (Q): CA 55.032 55.032 55.992 -0.960 RESID 449 (Q): CB 28.962 28.962 30.617 -1.655 RESID 449 (Q): H 7.407 7.407 7.702 -0.295 RESID 450 (G): N 106.806 106.806 105.522 1.284 RESID 450 (G): C 173.586 173.586 174.396 -0.810 RESID 450 (G): CA 45.657 45.657 45.081 0.576 RESID 450 (G): H 7.827 7.827 7.587 0.240 RESID 451 (I): N 122.265 122.265 123.653 -1.388 RESID 451 (I): HA 4.050 4.050 4.055 -0.005 RESID 451 (I): CA 60.353 60.353 61.657 -1.304 RESID 451 (I): CB 38.475 38.475 38.226 0.249 RESID 451 (I): H 7.752 7.752 7.787 -0.035 RESID 452 (M): N 127.584 127.584 120.590 6.994 RESID 452 (M): HA 4.499 4.499 4.702 -0.203 RESID 452 (M): H 8.550 8.550 8.208 0.342 RESID 453 (V): N 121.175 121.175 118.493 2.682 RESID 453 (V): HA 4.520 4.520 4.434 0.086 RESID 453 (V): C 173.363 173.363 176.583 -3.220 RESID 453 (V): CA 59.408 59.408 63.181 -3.773 RESID 453 (V): CB 35.662 35.662 31.832 3.830 RESID 453 (V): H 8.273 8.273 7.750 0.523 RESID 454 (A): N 123.836 123.836 123.726 0.110 RESID 454 (A): HA 4.450 4.450 4.127 0.323 RESID 454 (A): C 178.763 178.763 179.903 -1.140 RESID 454 (A): CA 51.289 51.289 55.154 -3.865 RESID 454 (A): CB 20.024 20.024 18.091 1.933 RESID 454 (A): H 8.095 8.095 8.371 -0.276 RESID 455 (R): N 124.309 124.309 119.249 5.060 RESID 455 (R): HA 4.100 4.100 4.040 0.060 RESID 455 (R): CA 60.025 60.025 59.588 0.437 RESID 455 (R): CB 29.712 29.712 29.984 -0.272 RESID 455 (R): H 8.908 8.908 8.496 0.412 RESID 456 (R): N 115.733 115.733 117.441 -1.708 RESID 456 (R): HA 4.090 4.090 4.363 -0.273 RESID 456 (R): C 178.049 178.049 178.761 -0.712 RESID 456 (R): CA 58.773 58.773 58.224 0.548 RESID 456 (R): CB 29.410 29.410 29.413 -0.003 RESID 456 (R): H 8.606 8.606 7.834 0.772 RESID 457 (T): N 118.198 118.198 117.682 0.516 RESID 457 (T): HA 3.810 3.810 4.057 -0.247 RESID 457 (T): CA 65.672 65.672 67.692 -2.020 RESID 457 (T): CB 68.433 68.433 68.951 -0.518 RESID 457 (T): H 7.268 7.268 8.518 -1.250 RESID 458 (V): N 123.230 123.230 121.144 2.086 RESID 458 (V): HA 3.380 3.380 3.769 -0.389 RESID 458 (V): C 177.335 177.335 177.646 -0.311 RESID 458 (V): CA 68.463 68.463 66.550 1.913 RESID 458 (V): CB 30.993 30.993 31.251 -0.258 RESID 458 (V): H 7.755 7.755 8.020 -0.265 RESID 459 (A): N 121.126 121.126 119.487 1.639 RESID 459 (A): HA 3.900 3.900 4.016 -0.116 RESID 459 (A): CA 55.963 55.963 55.238 0.725 RESID 459 (A): CB 18.454 18.454 18.138 0.316 RESID 459 (A): H 8.138 8.138 7.802 0.336 RESID 460 (K): N 117.101 117.101 119.231 -2.130 RESID 460 (K): HA 4.020 4.020 3.991 0.029 RESID 460 (K): C 180.637 180.637 178.900 1.737 RESID 460 (K): CA 59.393 59.393 58.697 0.696 RESID 460 (K): CB 31.892 31.892 32.090 -0.198 RESID 460 (K): H 7.395 7.395 7.545 -0.150 RESID 461 (Y): N 120.077 120.077 116.086 3.991 RESID 461 (Y): HA 4.380 4.380 4.466 -0.086 RESID 461 (Y): C 179.477 179.477 178.189 1.288 RESID 461 (Y): CA 61.281 61.281 60.287 0.994 RESID 461 (Y): CB 37.847 37.847 38.352 -0.505 RESID 461 (Y): H 8.377 8.377 7.856 0.521 RESID 462 (R): N 122.298 122.298 121.597 0.701 RESID 462 (R): HA 3.775 3.775 3.893 -0.118 RESID 462 (R): C 178.763 178.763 178.194 0.569 RESID 462 (R): CA 61.578 61.578 59.730 1.848 RESID 462 (R): CB 28.842 28.842 29.830 -0.988 RESID 462 (R): H 9.036 9.036 8.367 0.669 RESID 463 (E): N 119.258 119.258 118.542 0.716 RESID 463 (E): HA 4.012 4.012 4.104 -0.092 RESID 463 (E): C 181.351 181.351 177.148 4.203 RESID 463 (E): CA 59.702 59.702 58.642 1.060 RESID 463 (E): CB 29.092 29.092 29.907 -0.815 RESID 463 (E): H 8.769 8.769 7.814 0.955 RESID 464 (S): N 117.990 117.990 112.756 5.234 RESID 464 (S): HA 4.380 4.380 4.628 -0.248 RESID 464 (S): CA 61.459 61.459 58.155 3.304 RESID 464 (S): CB 62.844 62.844 62.891 -0.047 RESID 464 (S): H 8.369 8.369 7.725 0.644 RESID 465 (L): N 123.666 123.666 122.413 1.253 RESID 465 (L): HA 4.370 4.370 4.707 -0.337 RESID 465 (L): CA 55.030 55.030 54.057 0.973 RESID 465 (L): CB 43.782 43.782 41.748 2.034 RESID 465 (L): H 7.376 7.376 8.444 -1.068 RESID 466 (S): N 112.635 112.635 112.450 0.185 RESID 466 (S): HA 3.980 3.980 4.018 -0.038 RESID 466 (S): CA 59.069 59.069 60.785 -1.716 RESID 466 (S): CB 61.339 61.339 62.758 -1.419 RESID 466 (S): H 8.172 8.172 8.357 -0.185 RESID 467 (I): N 120.858 120.858 124.262 -3.404 RESID 467 (I): HA 4.490 4.490 4.040 0.450 RESID 467 (I): C 174.523 174.523 174.341 0.182 RESID 467 (I): CA 58.472 58.472 60.929 -2.457 RESID 467 (I): CB 40.000 40.000 38.287 1.713 RESID 467 (I): H 7.329 7.329 7.637 -0.308 RESID 468 (P): HA 4.620 4.620 4.685 -0.065 RESID 468 (P): CA 62.300 62.300 61.867 0.432 RESID 468 (P): CB 33.900 33.900 30.957 2.943 RESID 469 (P): HA 4.170 4.170 4.527 -0.357 RESID 469 (P): C 177.602 177.602 175.880 1.722 RESID 469 (P): CA 62.845 62.845 62.894 -0.049 RESID 469 (P): CB 32.111 32.111 32.720 -0.609 RESID 470 (S): N 116.953 116.953 114.973 1.980 RESID 470 (S): HA 3.480 3.480 4.552 -1.072 RESID 470 (S): CA 63.331 63.331 57.855 5.476 RESID 470 (S): CB 61.937 61.937 64.337 -2.400 RESID 470 (S): H 8.554 8.554 8.172 0.382 RESID 471 (N): N 117.565 117.565 119.931 -2.366 RESID 471 (N): HA 4.373 4.373 4.371 0.002 RESID 471 (N): CA 55.963 55.963 55.711 0.252 RESID 471 (N): CB 37.240 37.240 38.918 -1.678 RESID 471 (N): H 8.454 8.454 8.699 -0.245 RESID 472 (Q): N 117.288 117.288 117.046 0.242 RESID 472 (Q): HA 4.334 4.334 4.301 0.033 RESID 472 (Q): CA 56.604 56.604 56.264 0.340 RESID 472 (Q): CB 30.011 30.011 28.900 1.111 RESID 472 (Q): H 7.607 7.607 8.274 -0.667 RESID 473 (R): N 117.974 117.974 117.284 0.690 RESID 473 (R): HA 4.310 4.310 3.912 0.398 RESID 473 (R): C 175.951 175.951 174.323 1.628 RESID 473 (R): CA 57.516 57.516 57.461 0.055 RESID 473 (R): CB 30.657 30.657 29.673 0.984 RESID 473 (R): H 7.555 7.555 8.576 -1.021 RESID 474 (K): N 119.507 119.507 119.183 0.324 RESID 474 (K): HA 4.200 4.200 4.478 -0.278 RESID 474 (K): CA 57.223 57.223 54.987 2.236 RESID 474 (K): CB 33.144 33.144 32.655 0.489 RESID 474 (K): H 7.237 7.237 7.964 -0.727 RESID 475 (Q): N 123.134 123.134 118.324 4.810 RESID 475 (Q): HA 4.200 4.200 3.965 0.235 RESID 475 (Q): CA 55.673 55.673 56.369 -0.696 RESID 475 (Q): CB 30.034 30.034 28.510 1.524 RESID 475 (Q): H 7.995 7.995 8.720 -0.725 RESID 476 (L): N 123.446 123.446 123.915 -0.469 RESID 476 (L): HA 4.288 4.288 4.439 -0.151 RESID 476 (L): CA 55.235 55.235 54.643 0.592 RESID 476 (L): CB 42.233 42.233 41.705 0.529 RESID 476 (L): H 8.228 8.228 8.424 -0.196 RESID 477 (V): N 120.197 120.197 122.808 -2.611 RESID 477 (V): HA 4.050 4.050 4.445 -0.395 RESID 477 (V): CA 62.231 62.231 60.444 1.787 RESID 477 (V): CB 32.855 32.855 34.706 -1.851 RESID 477 (V): H 7.907 7.907 7.757 0.150 RESID 478 (A): N 127.433 127.433 123.654 3.779 RESID 478 (A): HA 4.250 4.250 4.704 -0.454 RESID 478 (A): C 177.335 177.335 176.789 0.546 RESID 478 (A): CA 52.857 52.857 51.714 1.143 RESID 478 (A): CB 19.404 19.404 18.687 0.717 RESID 478 (A): H 8.300 8.300 8.400 -0.100 RESID 479 (N): N 117.882 117.882 117.477 0.405 RESID 479 (N): CA 53.454 53.454 54.330 -0.876 RESID 479 (N): CB 39.117 39.117 39.245 -0.128 RESID 479 (N): H 8.347 8.347 8.420 -0.073 RESID 480 (S): N 116.158 116.158 116.427 -0.269 RESID 480 (S): HA 4.440 4.440 4.221 0.219 RESID 480 (S): C 174.523 174.523 176.309 -1.786 RESID 480 (S): CA 58.812 58.812 61.612 -2.800 RESID 480 (S): CB 64.086 64.086 62.647 1.439 RESID 480 (S): H 8.254 8.254 8.726 -0.472 RESID 481 (S): N 117.671 117.671 116.834 0.837 RESID 481 (S): HA 4.449 4.449 4.271 0.178 RESID 481 (S): H 8.269 8.269 8.502 -0.233 RESID 483 (V): N 121.006 121.006 122.999 -1.993 RESID 483 (V): HA 4.010 4.010 4.131 -0.121 RESID 483 (V): C 176.130 176.130 175.618 0.512 RESID 483 (V): CA 63.131 63.131 62.965 0.166 RESID 483 (V): CB 32.537 32.537 32.551 -0.014 RESID 483 (V): H 8.000 8.000 7.180 0.820 RESID 484 (D): N 123.054 123.054 124.574 -1.520 RESID 484 (D): HA 4.505 4.505 4.265 0.240 RESID 484 (D): CA 54.888 54.888 55.505 -0.617 RESID 484 (D): CB 41.269 41.269 40.448 0.821 RESID 484 (D): H 8.234 8.234 8.821 -0.587 RESID 485 (K): N 121.787 121.787 119.919 1.868 RESID 485 (K): HA 4.120 4.120 4.557 -0.437 RESID 485 (K): C 177.335 177.335 176.136 1.199 RESID 485 (K): CA 57.529 57.529 55.870 1.659 RESID 485 (K): CB 32.842 32.842 32.198 0.644 RESID 485 (K): H 8.158 8.158 7.833 0.325 RESID 486 (L): N 121.787 121.787 126.889 -5.102 RESID 486 (L): HA 4.177 4.177 4.606 -0.429 RESID 486 (L): C 177.826 177.826 177.525 0.301 RESID 486 (L): CA 55.986 55.986 54.844 1.141 RESID 486 (L): CB 41.919 41.919 41.977 -0.058 RESID 486 (L): H 8.081 8.081 8.662 -0.581 RESID 487 (A): N 123.514 123.514 123.816 -0.302 RESID 487 (A): HA 4.134 4.134 4.082 0.052 RESID 487 (A): C 178.540 178.540 179.054 -0.514 RESID 487 (A): CA 53.466 53.466 54.202 -0.736 RESID 487 (A): CB 18.807 18.807 18.408 0.399 RESID 487 (A): H 7.972 7.972 8.256 -0.284 RESID 488 (A): N 121.787 121.787 121.594 0.193 RESID 488 (A): H 8.004 8.004 8.270 -0.266 RESID 489 (A): N 121.702 121.702 121.150 0.552 RESID 489 (A): HA 4.171 4.171 4.050 0.121 RESID 489 (A): H 7.923 7.923 7.630 0.293 RESID 490 (L): N 119.946 119.946 117.343 2.603 RESID 490 (L): HA 4.190 4.190 4.123 0.067 RESID 490 (L): CA 55.651 55.651 57.475 -1.824 RESID 490 (L): CB 42.513 42.513 42.071 0.442 RESID 490 (L): H 7.907 7.907 7.523 0.384 RESID 491 (E): N 120.394 120.394 117.084 3.310 RESID 491 (E): HA 4.177 4.177 4.211 -0.034 RESID 491 (E): CA 56.911 56.911 58.245 -1.334 RESID 491 (E): CB 30.330 30.330 30.392 -0.062 RESID 491 (E): H 8.034 8.034 7.971 0.063 RESID 492 (H): N 119.148 119.148 116.819 2.329 RESID 492 (H): C 174.523 174.523 175.342 -0.819 RESID 492 (H): CA 56.283 56.283 59.571 -3.288 RESID 492 (H): H 8.158 8.158 7.823 0.335 N HA C CA CB H RESID 416 (S): 1.386 0.100 -1.575 -2.437 1.738 -0.123 RESID 417 (S): -0.060 -0.062 ----- -0.698 0.001 0.997 RESID 418 (T): 1.032 -0.458 ----- 1.152 -0.382 0.357 RESID 419 (A): -0.159 -0.007 0.976 0.143 0.310 0.103 RESID 420 (I): 2.257 -0.540 0.452 4.850 1.448 0.553 RESID 422 (A): -2.060 -0.335 1.089 1.588 -0.987 0.143 RESID 423 (L): 0.179 0.126 -1.038 0.003 1.002 0.353 RESID 424 (V): 2.082 -0.250 -0.763 1.742 0.311 0.746 RESID 425 (K): -1.930 -0.544 ----- 2.199 0.756 0.100 RESID 426 (K): -1.535 -0.073 0.976 0.068 0.817 0.068 RESID 427 (L): 1.746 -0.281 0.752 1.244 0.378 1.126 RESID 428 (I): -0.900 -0.078 0.504 1.189 0.736 0.380 RESID 429 (A): -2.428 -0.008 ----- 0.214 -0.733 0.285 RESID 430 (A): -1.937 -0.083 1.921 -0.386 -0.028 -0.497 RESID 431 (E): 0.951 -0.335 0.378 0.030 -3.640 -0.450 RESID 432 (N): 0.905 -0.267 1.153 -0.137 0.528 0.142 RESID 433 (P): ----- -0.115 ----- 1.570 -0.340 ----- RESID 434 (A): -6.638 0.264 -0.481 -1.592 1.101 -0.074 RESID 435 (K): -0.797 0.064 -3.531 -3.188 2.311 -0.671 RESID 436 (P): ----- -0.462 0.692 0.706 -0.487 ----- RESID 437 (L): -0.927 -0.251 ----- 0.296 0.645 0.253 RESID 438 (S): 2.351 0.159 -0.543 -2.142 0.862 0.130 RESID 439 (D): 5.874 0.142 3.998 2.002 -0.886 0.055 RESID 441 (K): 4.790 -0.232 0.899 0.223 -1.405 0.062 RESID 442 (L): 3.136 -0.294 -0.488 0.847 2.495 0.935 RESID 443 (T): 2.525 -0.358 ----- 3.063 0.016 -0.363 RESID 444 (S): -0.378 0.172 ----- -0.229 0.263 -0.049 RESID 445 (L): 2.737 0.025 2.588 0.651 0.248 1.193 RESID 446 (L): 2.659 -0.247 1.059 2.153 -2.487 1.017 RESID 447 (S): 2.874 -0.267 ----- 1.681 -0.513 -0.246 RESID 448 (E): 2.206 -0.005 -0.131 0.380 0.196 -0.042 RESID 449 (Q): -0.164 -0.030 -1.735 -0.960 -1.655 -0.295 RESID 450 (G): 1.284 ----- -0.810 0.576 ----- 0.240 RESID 451 (I): -1.388 -0.005 ----- -1.304 0.249 -0.035 RESID 452 (M): 6.994 -0.203 ----- ----- ----- 0.342 RESID 453 (V): 2.682 0.086 -3.220 -3.773 3.830 0.523 RESID 454 (A): 0.110 0.323 -1.140 -3.865 1.933 -0.276 RESID 455 (R): 5.060 0.060 ----- 0.437 -0.272 0.412 RESID 456 (R): -1.708 -0.273 -0.712 0.548 -0.003 0.772 RESID 457 (T): 0.516 -0.247 ----- -2.020 -0.518 -1.250 RESID 458 (V): 2.086 -0.389 -0.311 1.913 -0.258 -0.265 RESID 459 (A): 1.639 -0.116 ----- 0.725 0.316 0.336 RESID 460 (K): -2.130 0.029 1.737 0.696 -0.198 -0.150 RESID 461 (Y): 3.991 -0.086 1.288 0.994 -0.505 0.521 RESID 462 (R): 0.701 -0.118 0.569 1.848 -0.988 0.669 RESID 463 (E): 0.716 -0.092 4.203 1.060 -0.815 0.955 RESID 464 (S): 5.234 -0.248 ----- 3.304 -0.047 0.644 RESID 465 (L): 1.253 -0.337 ----- 0.973 2.034 -1.068 RESID 466 (S): 0.185 -0.038 ----- -1.716 -1.419 -0.185 RESID 467 (I): -3.404 0.450 0.182 -2.457 1.713 -0.308 RESID 468 (P): ----- -0.065 ----- 0.432 2.943 ----- RESID 469 (P): ----- -0.357 1.722 -0.049 -0.609 ----- RESID 470 (S): 1.980 -1.072 ----- 5.476 -2.400 0.382 RESID 471 (N): -2.366 0.002 ----- 0.252 -1.678 -0.245 RESID 472 (Q): 0.242 0.033 ----- 0.340 1.111 -0.667 RESID 473 (R): 0.690 0.398 1.628 0.055 0.984 -1.021 RESID 474 (K): 0.324 -0.278 ----- 2.236 0.489 -0.727 RESID 475 (Q): 4.810 0.235 ----- -0.696 1.524 -0.725 RESID 476 (L): -0.469 -0.151 ----- 0.592 0.529 -0.196 RESID 477 (V): -2.611 -0.395 ----- 1.787 -1.851 0.150 RESID 478 (A): 3.779 -0.454 0.546 1.143 0.717 -0.100 RESID 479 (N): 0.405 ----- ----- -0.876 -0.128 -0.073 RESID 480 (S): -0.269 0.219 -1.786 -2.800 1.439 -0.472 RESID 481 (S): 0.837 0.178 ----- ----- ----- -0.233 RESID 483 (V): -1.993 -0.121 0.512 0.166 -0.014 0.820 RESID 484 (D): -1.520 0.240 ----- -0.617 0.821 -0.587 RESID 485 (K): 1.868 -0.437 1.199 1.659 0.644 0.325 RESID 486 (L): -5.102 -0.429 0.301 1.141 -0.058 -0.581 RESID 487 (A): -0.302 0.052 -0.514 -0.736 0.399 -0.284 RESID 488 (A): 0.193 ----- ----- ----- ----- -0.266 RESID 489 (A): 0.552 0.121 ----- ----- ----- 0.293 RESID 490 (L): 2.603 0.067 ----- -1.824 0.442 0.384 RESID 491 (E): 3.310 -0.034 ----- -1.334 -0.062 0.063 RESID 492 (H): 2.329 ----- -0.819 -3.288 ----- 0.335 DATA CS_STAT_INFO N RMS: 2.580 ppm Count: 71 Average Difference: -0.788 +/- 2.474 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 73 Average Difference: 0.108 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.557 ppm Count: 43 Average Difference: -0.239 +/- 1.557 ppm DATA CS_STAT_INFO CA RMS: 1.791 ppm Count: 71 Average Difference: -0.221 +/- 1.790 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 69 Average Difference: -0.194 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 71 Average Difference: -0.067 +/- 0.527 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 124.711 1.768 RESID 415 (A): HA 4.280 4.280 4.410 -0.130 RESID 415 (A): C 176.888 176.888 177.993 -1.105 RESID 415 (A): CA 52.211 52.211 53.616 -1.405 RESID 415 (A): CB 19.095 19.095 19.118 -0.023 RESID 415 (A): H 8.534 8.534 8.570 -0.036 RESID 416 (S): N 115.855 115.855 113.561 2.294 RESID 416 (S): HA 4.449 4.449 4.400 0.049 RESID 416 (S): C 174.791 174.791 176.275 -1.484 RESID 416 (S): CA 57.839 57.839 59.896 -2.057 RESID 416 (S): CB 64.723 64.723 63.258 1.465 RESID 416 (S): H 8.196 8.196 8.175 0.021 RESID 417 (S): N 117.712 117.712 116.825 0.887 RESID 417 (S): HA 4.245 4.245 4.334 -0.089 RESID 417 (S): CA 60.659 60.659 60.803 -0.144 RESID 417 (S): CB 63.153 63.153 62.961 0.192 RESID 417 (S): H 8.733 8.733 7.771 0.962 RESID 418 (T): N 117.253 117.253 116.414 0.839 RESID 418 (T): HA 3.832 3.832 4.358 -0.526 RESID 418 (T): CA 65.956 65.956 64.947 1.009 RESID 418 (T): CB 68.476 68.476 69.070 -0.594 RESID 418 (T): H 7.985 7.985 7.677 0.308 RESID 419 (A): N 125.391 125.391 124.088 1.303 RESID 419 (A): HA 4.100 4.100 4.128 -0.028 RESID 419 (A): C 180.414 180.414 179.834 0.580 RESID 419 (A): CA 55.026 55.026 54.858 0.168 RESID 419 (A): CB 18.460 18.460 18.378 0.082 RESID 419 (A): H 7.799 7.799 7.322 0.477 RESID 420 (I): N 119.148 119.148 117.591 1.557 RESID 420 (I): HA 3.353 3.353 3.770 -0.417 RESID 420 (I): C 177.112 177.112 176.963 0.149 RESID 420 (I): CA 65.961 65.961 62.904 3.057 RESID 420 (I): CB 37.564 37.564 37.316 0.248 RESID 420 (I): H 8.065 8.065 7.557 0.508 RESID 422 (A): N 117.860 117.860 120.642 -2.782 RESID 422 (A): HA 4.010 4.010 4.320 -0.310 RESID 422 (A): C 180.414 180.414 179.381 1.033 RESID 422 (A): CA 55.039 55.039 53.720 1.319 RESID 422 (A): CB 18.152 18.152 18.928 -0.776 RESID 422 (A): H 7.518 7.518 7.499 0.019 RESID 423 (L): N 120.710 120.710 121.010 -0.300 RESID 423 (L): HA 4.090 4.090 3.996 0.094 RESID 423 (L): C 178.272 178.272 178.864 -0.592 RESID 423 (L): CA 57.842 57.842 57.762 0.080 RESID 423 (L): CB 42.225 42.225 41.221 1.004 RESID 423 (L): H 7.638 7.638 7.178 0.460 RESID 424 (V): N 119.444 119.444 115.793 3.651 RESID 424 (V): HA 3.310 3.310 3.657 -0.347 RESID 424 (V): C 176.665 176.665 177.356 -0.691 RESID 424 (V): CA 68.149 68.149 65.650 2.499 RESID 424 (V): CB 31.571 31.571 30.793 0.778 RESID 424 (V): H 8.308 8.308 7.522 0.786 RESID 425 (K): N 117.138 117.138 118.292 -1.154 RESID 425 (K): HA 3.600 3.600 4.197 -0.597 RESID 425 (K): CA 60.356 60.356 57.664 2.692 RESID 425 (K): CB 32.834 32.834 32.593 0.241 RESID 425 (K): H 7.774 7.774 7.523 0.251 RESID 426 (K): N 118.718 118.718 121.217 -2.499 RESID 426 (K): HA 3.940 3.940 4.063 -0.123 RESID 426 (K): C 179.209 179.209 178.800 0.409 RESID 426 (K): CA 59.404 59.404 59.277 0.127 RESID 426 (K): CB 33.143 33.143 32.193 0.950 RESID 426 (K): H 7.780 7.780 7.638 0.142 RESID 427 (L): N 120.081 120.081 116.522 3.559 RESID 427 (L): HA 3.930 3.930 4.127 -0.197 RESID 427 (L): C 179.700 179.700 177.710 1.990 RESID 427 (L): CA 57.994 57.994 57.314 0.680 RESID 427 (L): CB 41.907 41.907 41.363 0.544 RESID 427 (L): H 8.517 8.517 7.580 0.937 RESID 428 (I): N 118.014 118.014 113.839 4.175 RESID 428 (I): HA 3.598 3.598 4.144 -0.546 RESID 428 (I): C 178.540 178.540 177.802 0.738 RESID 428 (I): CA 65.640 65.640 61.367 4.273 RESID 428 (I): CB 37.853 37.853 38.790 -0.937 RESID 428 (I): H 7.848 7.848 7.302 0.546 RESID 429 (A): N 120.797 120.797 124.685 -3.888 RESID 429 (A): HA 4.065 4.065 4.107 -0.042 RESID 429 (A): CA 54.722 54.722 54.682 0.040 RESID 429 (A): CB 18.166 18.166 19.000 -0.834 RESID 429 (A): H 8.138 8.138 8.007 0.131 RESID 430 (A): N 117.269 117.269 119.910 -2.641 RESID 430 (A): HA 4.412 4.412 4.587 -0.175 RESID 430 (A): C 177.335 177.335 176.427 0.908 RESID 430 (A): CA 51.588 51.588 51.952 -0.364 RESID 430 (A): CB 19.709 19.709 19.072 0.637 RESID 430 (A): H 7.017 7.017 7.584 -0.567 RESID 431 (E): N 120.710 120.710 119.089 1.621 RESID 431 (E): HA 4.200 4.200 4.543 -0.343 RESID 431 (E): C 174.791 174.791 174.385 0.406 RESID 431 (E): CA 55.648 55.648 55.468 0.180 RESID 431 (E): CB 29.409 29.409 32.350 -2.941 RESID 431 (E): H 7.406 7.406 7.613 -0.207 RESID 432 (N): N 121.962 121.962 119.112 2.850 RESID 432 (N): HA 4.795 4.795 5.006 -0.211 RESID 432 (N): C 175.460 175.460 174.896 0.564 RESID 432 (N): CA 50.348 50.348 50.138 0.210 RESID 432 (N): CB 39.082 39.082 38.807 0.275 RESID 432 (N): H 8.847 8.847 8.581 0.266 RESID 433 (P): HA 4.260 4.260 4.454 -0.194 RESID 433 (P): CA 64.873 64.873 63.690 1.183 RESID 433 (P): CB 31.635 31.635 32.095 -0.460 RESID 434 (A): N 116.670 116.670 123.901 -7.231 RESID 434 (A): HA 4.320 4.320 4.122 0.198 RESID 434 (A): C 178.093 178.093 178.723 -0.630 RESID 434 (A): CA 52.857 52.857 54.400 -1.543 RESID 434 (A): CB 19.404 19.404 18.379 1.025 RESID 434 (A): H 7.772 7.772 7.883 -0.111 RESID 435 (K): N 118.105 118.105 119.132 -1.027 RESID 435 (K): HA 4.495 4.495 4.395 0.100 RESID 435 (K): C 171.712 171.712 175.165 -3.453 RESID 435 (K): CA 53.766 53.766 57.479 -3.713 RESID 435 (K): CB 33.741 33.741 31.314 2.428 RESID 435 (K): H 7.876 7.876 8.531 -0.655 RESID 436 (P): HA 3.980 3.980 4.435 -0.455 RESID 436 (P): C 176.665 176.665 176.025 0.640 RESID 436 (P): CA 63.156 63.156 63.064 0.092 RESID 436 (P): CB 31.754 31.754 32.260 -0.506 RESID 437 (L): N 120.081 120.081 113.383 6.698 RESID 437 (L): HA 4.173 4.173 4.616 -0.443 RESID 437 (L): CA 54.732 54.732 55.985 -1.253 RESID 437 (L): CB 43.148 43.148 42.044 1.104 RESID 437 (L): H 8.475 8.475 8.050 0.425 RESID 438 (S): N 122.890 122.890 117.532 5.358 RESID 438 (S): HA 4.464 4.464 4.474 -0.010 RESID 438 (S): C 174.077 174.077 174.671 -0.594 RESID 438 (S): CA 57.232 57.232 58.100 -0.868 RESID 438 (S): CB 64.735 64.735 64.334 0.401 RESID 438 (S): H 8.737 8.737 7.779 0.958 RESID 439 (D): N 122.516 122.516 120.591 1.925 RESID 439 (D): HA 4.519 4.519 4.635 -0.116 RESID 439 (D): C 179.923 179.923 175.558 4.365 RESID 439 (D): CA 58.233 58.233 54.373 3.861 RESID 439 (D): CB 38.783 38.783 38.764 0.019 RESID 439 (D): H 9.080 9.080 8.822 0.258 RESID 441 (K): N 126.646 126.646 123.001 3.645 RESID 441 (K): HA 4.193 4.193 4.241 -0.048 RESID 441 (K): C 178.986 178.986 178.001 0.985 RESID 441 (K): CA 58.472 58.472 59.252 -0.780 RESID 441 (K): CB 31.590 31.590 32.725 -1.135 RESID 441 (K): H 8.190 8.190 7.687 0.503 RESID 442 (L): N 119.597 119.597 111.944 7.653 RESID 442 (L): HA 3.932 3.932 4.809 -0.877 RESID 442 (L): C 178.049 178.049 177.351 0.698 RESID 442 (L): CA 59.092 59.092 55.978 3.114 RESID 442 (L): CB 43.453 43.453 41.260 2.193 RESID 442 (L): H 8.736 8.736 8.066 0.670 RESID 443 (T): N 114.306 114.306 112.797 1.509 RESID 443 (T): HA 3.684 3.684 4.499 -0.815 RESID 443 (T): CA 68.464 68.464 62.611 5.853 RESID 443 (T): CB 67.736 67.736 69.741 -2.005 RESID 443 (T): H 7.872 7.872 7.235 0.637 RESID 444 (S): N 119.011 119.011 119.844 -0.833 RESID 444 (S): HA 4.304 4.304 4.170 0.134 RESID 444 (S): CA 61.908 61.908 62.758 -0.850 RESID 444 (S): CB 63.000 63.000 63.030 -0.030 RESID 444 (S): H 7.807 7.807 7.931 -0.124 RESID 445 (L): N 124.290 124.290 120.805 3.485 RESID 445 (L): HA 4.065 4.065 3.991 0.074 RESID 445 (L): C 180.637 180.637 177.828 2.809 RESID 445 (L): CA 58.472 58.472 57.709 0.763 RESID 445 (L): CB 42.223 42.223 42.023 0.200 RESID 445 (L): H 8.691 8.691 8.081 0.610 RESID 446 (L): N 120.394 120.394 116.684 3.710 RESID 446 (L): HA 3.880 3.880 4.152 -0.272 RESID 446 (L): C 179.477 179.477 178.382 1.095 RESID 446 (L): CA 59.087 59.087 57.109 1.978 RESID 446 (L): CB 40.027 40.027 42.063 -2.036 RESID 446 (L): H 8.316 8.316 7.713 0.603 RESID 447 (S): N 117.100 117.100 114.037 3.063 RESID 447 (S): HA 4.150 4.150 4.479 -0.329 RESID 447 (S): CA 61.907 61.907 60.858 1.049 RESID 447 (S): CB 62.534 62.534 62.746 -0.212 RESID 447 (S): H 7.940 7.940 7.513 0.427 RESID 448 (E): N 122.587 122.587 120.214 2.373 RESID 448 (E): HA 4.100 4.100 4.109 -0.009 RESID 448 (E): C 177.602 177.602 177.742 -0.140 RESID 448 (E): CA 59.096 59.096 58.753 0.343 RESID 448 (E): CB 29.679 29.679 29.354 0.325 RESID 448 (E): H 7.826 7.826 7.758 0.068 RESID 449 (Q): N 115.407 115.407 115.725 -0.318 RESID 449 (Q): HA 4.451 4.451 4.481 -0.030 RESID 449 (Q): C 175.460 175.460 177.207 -1.747 RESID 449 (Q): CA 55.032 55.032 55.977 -0.945 RESID 449 (Q): CB 28.962 28.962 30.587 -1.625 RESID 449 (Q): H 7.407 7.407 7.687 -0.280 RESID 450 (G): N 106.806 106.806 106.509 0.297 RESID 450 (G): C 173.586 173.586 174.597 -1.011 RESID 450 (G): CA 45.657 45.657 44.948 0.709 RESID 450 (G): H 7.827 7.827 7.639 0.188 RESID 451 (I): N 122.265 122.265 123.276 -1.011 RESID 451 (I): HA 4.050 4.050 4.064 -0.014 RESID 451 (I): CA 60.353 60.353 61.367 -1.014 RESID 451 (I): CB 38.475 38.475 37.998 0.477 RESID 451 (I): H 7.752 7.752 7.852 -0.100 RESID 452 (M): N 127.584 127.584 119.894 7.690 RESID 452 (M): HA 4.499 4.499 4.846 -0.347 RESID 452 (M): H 8.550 8.550 8.278 0.272 RESID 453 (V): N 121.175 121.175 115.344 5.831 RESID 453 (V): HA 4.520 4.520 4.553 -0.033 RESID 453 (V): C 173.363 173.363 176.468 -3.105 RESID 453 (V): CA 59.408 59.408 61.834 -2.426 RESID 453 (V): CB 35.662 35.662 33.371 2.291 RESID 453 (V): H 8.273 8.273 8.085 0.188 RESID 454 (A): N 123.836 123.836 122.725 1.111 RESID 454 (A): HA 4.450 4.450 4.097 0.353 RESID 454 (A): C 178.763 178.763 178.153 0.610 RESID 454 (A): CA 51.289 51.289 54.615 -3.326 RESID 454 (A): CB 20.024 20.024 18.178 1.846 RESID 454 (A): H 8.095 8.095 8.317 -0.222 RESID 455 (R): N 124.309 124.309 117.463 6.846 RESID 455 (R): HA 4.100 4.100 4.380 -0.280 RESID 455 (R): CA 60.025 60.025 58.551 1.474 RESID 455 (R): CB 29.712 29.712 30.570 -0.858 RESID 455 (R): H 8.908 8.908 7.780 1.128 RESID 456 (R): N 115.733 115.733 118.742 -3.009 RESID 456 (R): HA 4.090 4.090 4.251 -0.161 RESID 456 (R): C 178.049 178.049 178.264 -0.215 RESID 456 (R): CA 58.773 58.773 58.754 0.019 RESID 456 (R): CB 29.410 29.410 29.534 -0.124 RESID 456 (R): H 8.606 8.606 8.372 0.234 RESID 457 (T): N 118.198 118.198 116.889 1.309 RESID 457 (T): HA 3.810 3.810 4.026 -0.216 RESID 457 (T): CA 65.672 65.672 66.747 -1.075 RESID 457 (T): CB 68.433 68.433 68.045 0.388 RESID 457 (T): H 7.268 7.268 8.329 -1.061 RESID 458 (V): N 123.230 123.230 119.679 3.551 RESID 458 (V): HA 3.380 3.380 3.762 -0.382 RESID 458 (V): C 177.335 177.335 177.584 -0.249 RESID 458 (V): CA 68.463 68.463 66.573 1.890 RESID 458 (V): CB 30.993 30.993 31.431 -0.438 RESID 458 (V): H 7.755 7.755 7.670 0.085 RESID 459 (A): N 121.126 121.126 119.197 1.929 RESID 459 (A): HA 3.900 3.900 4.211 -0.311 RESID 459 (A): CA 55.963 55.963 54.541 1.422 RESID 459 (A): CB 18.454 18.454 18.116 0.338 RESID 459 (A): H 8.138 8.138 7.555 0.583 RESID 460 (K): N 117.101 117.101 118.096 -0.995 RESID 460 (K): HA 4.020 4.020 4.149 -0.129 RESID 460 (K): C 180.637 180.637 178.746 1.891 RESID 460 (K): CA 59.393 59.393 58.059 1.334 RESID 460 (K): CB 31.892 31.892 32.603 -0.711 RESID 460 (K): H 7.395 7.395 7.814 -0.419 RESID 461 (Y): N 120.077 120.077 117.981 2.096 RESID 461 (Y): HA 4.380 4.380 4.368 0.012 RESID 461 (Y): C 179.477 179.477 177.142 2.335 RESID 461 (Y): CA 61.281 61.281 61.767 -0.486 RESID 461 (Y): CB 37.847 37.847 38.526 -0.679 RESID 461 (Y): H 8.377 8.377 7.843 0.533 RESID 462 (R): N 122.298 122.298 119.494 2.804 RESID 462 (R): HA 3.775 3.775 4.001 -0.226 RESID 462 (R): C 178.763 178.763 177.650 1.113 RESID 462 (R): CA 61.578 61.578 59.542 2.036 RESID 462 (R): CB 28.842 28.842 29.262 -0.420 RESID 462 (R): H 9.036 9.036 7.836 1.200 RESID 463 (E): N 119.258 119.258 117.484 1.774 RESID 463 (E): HA 4.012 4.012 4.122 -0.110 RESID 463 (E): C 181.351 181.351 178.494 2.857 RESID 463 (E): CA 59.702 59.702 58.645 1.056 RESID 463 (E): CB 29.092 29.092 29.238 -0.145 RESID 463 (E): H 8.769 8.769 8.028 0.741 RESID 464 (S): N 117.990 117.990 115.987 2.003 RESID 464 (S): HA 4.380 4.380 4.254 0.126 RESID 464 (S): CA 61.459 61.459 61.279 0.180 RESID 464 (S): CB 62.844 62.844 63.261 -0.417 RESID 464 (S): H 8.369 8.369 7.700 0.669 RESID 465 (L): N 123.666 123.666 120.486 3.180 RESID 465 (L): HA 4.370 4.370 4.110 0.260 RESID 465 (L): CA 55.030 55.030 56.722 -1.692 RESID 465 (L): CB 43.782 43.782 42.371 1.411 RESID 465 (L): H 7.376 7.376 7.688 -0.312 RESID 466 (S): N 112.635 112.635 111.575 1.060 RESID 466 (S): HA 3.980 3.980 4.172 -0.192 RESID 466 (S): CA 59.069 59.069 58.560 0.509 RESID 466 (S): CB 61.339 61.339 62.306 -0.967 RESID 466 (S): H 8.172 8.172 7.710 0.462 RESID 467 (I): N 120.858 120.858 124.667 -3.809 RESID 467 (I): HA 4.490 4.490 4.149 0.341 RESID 467 (I): C 174.523 174.523 174.806 -0.283 RESID 467 (I): CA 58.472 58.472 60.251 -1.778 RESID 467 (I): CB 40.000 40.000 38.650 1.350 RESID 467 (I): H 7.329 7.329 8.424 -1.095 RESID 468 (P): HA 4.620 4.620 4.722 -0.102 RESID 468 (P): CA 62.300 62.300 61.634 0.666 RESID 468 (P): CB 33.900 33.900 30.978 2.922 RESID 469 (P): HA 4.170 4.170 4.420 -0.250 RESID 469 (P): C 177.602 177.602 176.812 0.790 RESID 469 (P): CA 62.845 62.845 62.908 -0.063 RESID 469 (P): CB 32.111 32.111 32.128 -0.017 RESID 470 (S): N 116.953 116.953 112.968 3.985 RESID 470 (S): HA 3.480 3.480 4.161 -0.681 RESID 470 (S): CA 63.331 63.331 59.355 3.976 RESID 470 (S): CB 61.937 61.937 62.842 -0.905 RESID 470 (S): H 8.554 8.554 8.766 -0.212 RESID 471 (N): N 117.565 117.565 115.938 1.627 RESID 471 (N): HA 4.373 4.373 4.910 -0.537 RESID 471 (N): CA 55.963 55.963 53.404 2.559 RESID 471 (N): CB 37.240 37.240 39.555 -2.315 RESID 471 (N): H 8.454 8.454 8.243 0.211 RESID 472 (Q): N 117.288 117.288 118.859 -1.571 RESID 472 (Q): HA 4.334 4.334 4.341 -0.007 RESID 472 (Q): CA 56.604 56.604 56.288 0.316 RESID 472 (Q): CB 30.011 30.011 28.865 1.146 RESID 472 (Q): H 7.607 7.607 8.169 -0.562 RESID 473 (R): N 117.974 117.974 118.269 -0.295 RESID 473 (R): HA 4.310 4.310 4.205 0.105 RESID 473 (R): C 175.951 175.951 174.971 0.980 RESID 473 (R): CA 57.516 57.516 56.514 1.002 RESID 473 (R): CB 30.657 30.657 29.024 1.633 RESID 473 (R): H 7.555 7.555 8.209 -0.654 RESID 474 (K): N 119.507 119.507 119.624 -0.117 RESID 474 (K): HA 4.200 4.200 4.349 -0.149 RESID 474 (K): CA 57.223 57.223 55.640 1.583 RESID 474 (K): CB 33.144 33.144 33.343 -0.199 RESID 474 (K): H 7.237 7.237 7.870 -0.633 RESID 475 (Q): N 123.134 123.134 121.812 1.322 RESID 475 (Q): HA 4.200 4.200 4.263 -0.063 RESID 475 (Q): CA 55.673 55.673 56.835 -1.162 RESID 475 (Q): CB 30.034 30.034 28.403 1.631 RESID 475 (Q): H 7.995 7.995 8.374 -0.379 RESID 476 (L): N 123.446 123.446 122.676 0.770 RESID 476 (L): HA 4.288 4.288 4.261 0.027 RESID 476 (L): CA 55.235 55.235 54.812 0.423 RESID 476 (L): CB 42.233 42.233 42.564 -0.331 RESID 476 (L): H 8.228 8.228 7.629 0.599 RESID 477 (V): N 120.197 120.197 120.054 0.143 RESID 477 (V): HA 4.050 4.050 4.525 -0.475 RESID 477 (V): CA 62.231 62.231 61.452 0.779 RESID 477 (V): CB 32.855 32.855 34.021 -1.166 RESID 477 (V): H 7.907 7.907 8.113 -0.206 RESID 478 (A): N 127.433 127.433 126.939 0.494 RESID 478 (A): HA 4.250 4.250 4.383 -0.133 RESID 478 (A): C 177.335 177.335 175.516 1.819 RESID 478 (A): CA 52.857 52.857 52.026 0.831 RESID 478 (A): CB 19.404 19.404 20.182 -0.778 RESID 478 (A): H 8.300 8.300 8.100 0.200 RESID 479 (N): N 117.882 117.882 119.038 -1.156 RESID 479 (N): CA 53.454 53.454 53.844 -0.390 RESID 479 (N): CB 39.117 39.117 39.776 -0.659 RESID 479 (N): H 8.347 8.347 8.559 -0.212 RESID 480 (S): N 116.158 116.158 116.570 -0.412 RESID 480 (S): HA 4.440 4.440 4.179 0.261 RESID 480 (S): C 174.523 174.523 176.376 -1.853 RESID 480 (S): CA 58.812 58.812 60.714 -1.902 RESID 480 (S): CB 64.086 64.086 63.111 0.975 RESID 480 (S): H 8.254 8.254 8.587 -0.333 RESID 481 (S): N 117.671 117.671 115.515 2.156 RESID 481 (S): HA 4.449 4.449 4.334 0.115 RESID 481 (S): H 8.269 8.269 8.153 0.116 RESID 483 (V): N 121.006 121.006 122.583 -1.577 RESID 483 (V): HA 4.010 4.010 4.156 -0.146 RESID 483 (V): C 176.130 176.130 175.545 0.585 RESID 483 (V): CA 63.131 63.131 62.569 0.562 RESID 483 (V): CB 32.537 32.537 32.751 -0.214 RESID 483 (V): H 8.000 8.000 7.376 0.624 RESID 484 (D): N 123.054 123.054 124.620 -1.566 RESID 484 (D): HA 4.505 4.505 4.389 0.116 RESID 484 (D): CA 54.888 54.888 55.053 -0.166 RESID 484 (D): CB 41.269 41.269 40.155 1.114 RESID 484 (D): H 8.234 8.234 8.633 -0.399 RESID 485 (K): N 121.787 121.787 119.589 2.198 RESID 485 (K): HA 4.120 4.120 4.175 -0.055 RESID 485 (K): C 177.335 177.335 177.253 0.082 RESID 485 (K): CA 57.529 57.529 56.972 0.557 RESID 485 (K): CB 32.842 32.842 32.929 -0.087 RESID 485 (K): H 8.158 8.158 8.323 -0.165 RESID 486 (L): N 121.787 121.787 126.630 -4.843 RESID 486 (L): HA 4.177 4.177 4.493 -0.316 RESID 486 (L): C 177.826 177.826 177.785 0.041 RESID 486 (L): CA 55.986 55.986 54.722 1.264 RESID 486 (L): CB 41.919 41.919 42.216 -0.297 RESID 486 (L): H 8.081 8.081 8.501 -0.420 RESID 487 (A): N 123.514 123.514 123.363 0.151 RESID 487 (A): HA 4.134 4.134 4.086 0.048 RESID 487 (A): C 178.540 178.540 178.385 0.155 RESID 487 (A): CA 53.466 53.466 54.051 -0.585 RESID 487 (A): CB 18.807 18.807 18.472 0.335 RESID 487 (A): H 7.972 7.972 8.300 -0.328 RESID 488 (A): N 121.787 121.787 119.527 2.260 RESID 488 (A): H 8.004 8.004 8.344 -0.340 RESID 489 (A): N 121.702 121.702 121.414 0.288 RESID 489 (A): HA 4.171 4.171 4.081 0.090 RESID 489 (A): H 7.923 7.923 7.385 0.538 RESID 490 (L): N 119.946 119.946 118.066 1.880 RESID 490 (L): HA 4.190 4.190 4.294 -0.104 RESID 490 (L): CA 55.651 55.651 56.797 -1.146 RESID 490 (L): CB 42.513 42.513 41.414 1.099 RESID 490 (L): H 7.907 7.907 7.777 0.130 RESID 491 (E): N 120.394 120.394 117.625 2.769 RESID 491 (E): HA 4.177 4.177 4.470 -0.293 RESID 491 (E): CA 56.911 56.911 55.411 1.500 RESID 491 (E): CB 30.330 30.330 29.518 0.812 RESID 491 (E): H 8.034 8.034 7.691 0.343 RESID 492 (H): N 119.148 119.148 120.675 -1.527 RESID 492 (H): C 174.523 174.523 175.341 -0.818 RESID 492 (H): CA 56.283 56.283 58.558 -2.275 RESID 492 (H): H 8.158 8.158 7.709 0.449 N HA C CA CB H RESID 416 (S): 2.294 0.049 -1.484 -2.057 1.465 0.021 RESID 417 (S): 0.887 -0.089 ----- -0.144 0.192 0.962 RESID 418 (T): 0.839 -0.526 ----- 1.009 -0.594 0.308 RESID 419 (A): 1.303 -0.028 0.580 0.168 0.082 0.477 RESID 420 (I): 1.557 -0.417 0.149 3.057 0.248 0.508 RESID 422 (A): -2.782 -0.310 1.033 1.319 -0.776 0.019 RESID 423 (L): -0.300 0.094 -0.592 0.080 1.004 0.460 RESID 424 (V): 3.651 -0.347 -0.691 2.499 0.778 0.786 RESID 425 (K): -1.154 -0.597 ----- 2.692 0.241 0.251 RESID 426 (K): -2.499 -0.123 0.409 0.127 0.950 0.142 RESID 427 (L): 3.559 -0.197 1.990 0.680 0.544 0.937 RESID 428 (I): 4.175 -0.546 0.738 4.273 -0.937 0.546 RESID 429 (A): -3.888 -0.042 ----- 0.040 -0.834 0.131 RESID 430 (A): -2.641 -0.175 0.908 -0.364 0.637 -0.567 RESID 431 (E): 1.621 -0.343 0.406 0.180 -2.941 -0.207 RESID 432 (N): 2.850 -0.211 0.564 0.210 0.275 0.266 RESID 433 (P): ----- -0.194 ----- 1.183 -0.460 ----- RESID 434 (A): -7.231 0.198 -0.630 -1.543 1.025 -0.111 RESID 435 (K): -1.027 0.100 -3.453 -3.713 2.428 -0.655 RESID 436 (P): ----- -0.455 0.640 0.092 -0.506 ----- RESID 437 (L): 6.698 -0.443 ----- -1.253 1.104 0.425 RESID 438 (S): 5.358 -0.010 -0.594 -0.868 0.401 0.958 RESID 439 (D): 1.925 -0.116 4.365 3.861 0.019 0.258 RESID 441 (K): 3.645 -0.048 0.985 -0.780 -1.135 0.503 RESID 442 (L): 7.653 -0.877 0.698 3.114 2.193 0.670 RESID 443 (T): 1.509 -0.815 ----- 5.853 -2.005 0.637 RESID 444 (S): -0.833 0.134 ----- -0.850 -0.030 -0.124 RESID 445 (L): 3.485 0.074 2.809 0.763 0.200 0.610 RESID 446 (L): 3.710 -0.272 1.095 1.978 -2.036 0.603 RESID 447 (S): 3.063 -0.329 ----- 1.049 -0.212 0.427 RESID 448 (E): 2.373 -0.009 -0.140 0.343 0.325 0.068 RESID 449 (Q): -0.318 -0.030 -1.747 -0.945 -1.625 -0.280 RESID 450 (G): 0.297 ----- -1.011 0.709 ----- 0.188 RESID 451 (I): -1.011 -0.014 ----- -1.014 0.477 -0.100 RESID 452 (M): 7.690 -0.347 ----- ----- ----- 0.272 RESID 453 (V): 5.831 -0.033 -3.105 -2.426 2.291 0.188 RESID 454 (A): 1.111 0.353 0.610 -3.326 1.846 -0.222 RESID 455 (R): 6.846 -0.280 ----- 1.474 -0.858 1.128 RESID 456 (R): -3.009 -0.161 -0.215 0.019 -0.124 0.234 RESID 457 (T): 1.309 -0.216 ----- -1.075 0.388 -1.061 RESID 458 (V): 3.551 -0.382 -0.249 1.890 -0.438 0.085 RESID 459 (A): 1.929 -0.311 ----- 1.422 0.338 0.583 RESID 460 (K): -0.995 -0.129 1.891 1.334 -0.711 -0.419 RESID 461 (Y): 2.096 0.012 2.335 -0.486 -0.679 0.533 RESID 462 (R): 2.804 -0.226 1.113 2.036 -0.420 1.200 RESID 463 (E): 1.774 -0.110 2.857 1.056 -0.145 0.741 RESID 464 (S): 2.003 0.126 ----- 0.180 -0.417 0.669 RESID 465 (L): 3.180 0.260 ----- -1.692 1.411 -0.312 RESID 466 (S): 1.060 -0.192 ----- 0.509 -0.967 0.462 RESID 467 (I): -3.809 0.341 -0.283 -1.778 1.350 -1.095 RESID 468 (P): ----- -0.102 ----- 0.666 2.922 ----- RESID 469 (P): ----- -0.250 0.790 -0.063 -0.017 ----- RESID 470 (S): 3.985 -0.681 ----- 3.976 -0.905 -0.212 RESID 471 (N): 1.627 -0.537 ----- 2.559 -2.315 0.211 RESID 472 (Q): -1.571 -0.007 ----- 0.316 1.146 -0.562 RESID 473 (R): -0.295 0.105 0.980 1.002 1.633 -0.654 RESID 474 (K): -0.117 -0.149 ----- 1.583 -0.199 -0.633 RESID 475 (Q): 1.322 -0.063 ----- -1.162 1.631 -0.379 RESID 476 (L): 0.770 0.027 ----- 0.423 -0.331 0.599 RESID 477 (V): 0.143 -0.475 ----- 0.779 -1.166 -0.206 RESID 478 (A): 0.494 -0.133 1.819 0.831 -0.778 0.200 RESID 479 (N): -1.156 ----- ----- -0.390 -0.659 -0.212 RESID 480 (S): -0.412 0.261 -1.853 -1.902 0.975 -0.333 RESID 481 (S): 2.156 0.115 ----- ----- ----- 0.116 RESID 483 (V): -1.577 -0.146 0.585 0.562 -0.214 0.624 RESID 484 (D): -1.566 0.116 ----- -0.166 1.114 -0.399 RESID 485 (K): 2.198 -0.055 0.082 0.557 -0.087 -0.165 RESID 486 (L): -4.843 -0.316 0.041 1.264 -0.297 -0.420 RESID 487 (A): 0.151 0.048 0.155 -0.585 0.335 -0.328 RESID 488 (A): 2.260 ----- ----- ----- ----- -0.340 RESID 489 (A): 0.288 0.090 ----- ----- ----- 0.538 RESID 490 (L): 1.880 -0.104 ----- -1.146 1.099 0.130 RESID 491 (E): 2.769 -0.293 ----- 1.500 0.812 0.343 RESID 492 (H): -1.527 ----- -0.818 -2.275 ----- 0.449 DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 71 Average Difference: -1.139 +/- 2.822 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 73 Average Difference: 0.148 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.498 ppm Count: 43 Average Difference: -0.294 +/- 1.486 ppm DATA CS_STAT_INFO CA RMS: 1.772 ppm Count: 71 Average Difference: -0.392 +/- 1.740 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 69 Average Difference: -0.116 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 71 Average Difference: -0.147 +/- 0.496 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 123.296 3.183 RESID 415 (A): HA 4.280 4.280 4.359 -0.079 RESID 415 (A): C 176.888 176.888 178.520 -1.632 RESID 415 (A): CA 52.211 52.211 53.196 -0.985 RESID 415 (A): CB 19.095 19.095 18.711 0.384 RESID 415 (A): H 8.534 8.534 8.314 0.220 RESID 416 (S): N 115.855 115.855 114.474 1.381 RESID 416 (S): HA 4.449 4.449 4.346 0.103 RESID 416 (S): C 174.791 174.791 176.310 -1.519 RESID 416 (S): CA 57.839 57.839 60.177 -2.338 RESID 416 (S): CB 64.723 64.723 63.046 1.677 RESID 416 (S): H 8.196 8.196 8.187 0.009 RESID 417 (S): N 117.712 117.712 117.744 -0.032 RESID 417 (S): HA 4.245 4.245 4.309 -0.064 RESID 417 (S): CA 60.659 60.659 61.300 -0.641 RESID 417 (S): CB 63.153 63.153 63.469 -0.316 RESID 417 (S): H 8.733 8.733 7.718 1.015 RESID 418 (T): N 117.253 117.253 115.566 1.687 RESID 418 (T): HA 3.832 3.832 4.428 -0.596 RESID 418 (T): CA 65.956 65.956 64.585 1.371 RESID 418 (T): CB 68.476 68.476 69.139 -0.663 RESID 418 (T): H 7.985 7.985 7.599 0.386 RESID 419 (A): N 125.391 125.391 125.697 -0.306 RESID 419 (A): HA 4.100 4.100 4.078 0.022 RESID 419 (A): C 180.414 180.414 179.249 1.165 RESID 419 (A): CA 55.026 55.026 54.885 0.141 RESID 419 (A): CB 18.460 18.460 18.029 0.431 RESID 419 (A): H 7.799 7.799 7.694 0.105 RESID 420 (I): N 119.148 119.148 117.654 1.494 RESID 420 (I): HA 3.353 3.353 3.752 -0.399 RESID 420 (I): C 177.112 177.112 176.920 0.192 RESID 420 (I): CA 65.961 65.961 61.695 4.266 RESID 420 (I): CB 37.564 37.564 35.964 1.600 RESID 420 (I): H 8.065 8.065 7.488 0.577 RESID 422 (A): N 117.860 117.860 119.640 -1.780 RESID 422 (A): HA 4.010 4.010 4.391 -0.381 RESID 422 (A): C 180.414 180.414 179.299 1.115 RESID 422 (A): CA 55.039 55.039 53.485 1.554 RESID 422 (A): CB 18.152 18.152 19.340 -1.188 RESID 422 (A): H 7.518 7.518 7.378 0.140 RESID 423 (L): N 120.710 120.710 121.131 -0.421 RESID 423 (L): HA 4.090 4.090 3.999 0.091 RESID 423 (L): C 178.272 178.272 178.840 -0.568 RESID 423 (L): CA 57.842 57.842 57.754 0.088 RESID 423 (L): CB 42.225 42.225 41.215 1.010 RESID 423 (L): H 7.638 7.638 7.201 0.437 RESID 424 (V): N 119.444 119.444 115.855 3.589 RESID 424 (V): HA 3.310 3.310 3.638 -0.328 RESID 424 (V): C 176.665 176.665 177.621 -0.956 RESID 424 (V): CA 68.149 68.149 65.863 2.286 RESID 424 (V): CB 31.571 31.571 30.901 0.669 RESID 424 (V): H 8.308 8.308 7.512 0.796 RESID 425 (K): N 117.138 117.138 119.046 -1.908 RESID 425 (K): HA 3.600 3.600 4.137 -0.537 RESID 425 (K): CA 60.356 60.356 58.667 1.688 RESID 425 (K): CB 32.834 32.834 32.405 0.429 RESID 425 (K): H 7.774 7.774 7.588 0.186 RESID 426 (K): N 118.718 118.718 121.222 -2.504 RESID 426 (K): HA 3.940 3.940 4.047 -0.107 RESID 426 (K): C 179.209 179.209 178.670 0.539 RESID 426 (K): CA 59.404 59.404 59.425 -0.021 RESID 426 (K): CB 33.143 33.143 32.104 1.039 RESID 426 (K): H 7.780 7.780 7.585 0.195 RESID 427 (L): N 120.081 120.081 116.353 3.728 RESID 427 (L): HA 3.930 3.930 4.154 -0.224 RESID 427 (L): C 179.700 179.700 177.912 1.788 RESID 427 (L): CA 57.994 57.994 57.173 0.820 RESID 427 (L): CB 41.907 41.907 41.409 0.498 RESID 427 (L): H 8.517 8.517 7.534 0.983 RESID 428 (I): N 118.014 118.014 114.831 3.183 RESID 428 (I): HA 3.598 3.598 3.909 -0.311 RESID 428 (I): C 178.540 178.540 176.990 1.550 RESID 428 (I): CA 65.640 65.640 62.287 3.353 RESID 428 (I): CB 37.853 37.853 38.533 -0.680 RESID 428 (I): H 7.848 7.848 7.307 0.541 RESID 429 (A): N 120.797 120.797 122.629 -1.832 RESID 429 (A): HA 4.065 4.065 4.032 0.033 RESID 429 (A): CA 54.722 54.722 54.722 0.000 RESID 429 (A): CB 18.166 18.166 18.760 -0.594 RESID 429 (A): H 8.138 8.138 7.910 0.228 RESID 430 (A): N 117.269 117.269 119.819 -2.550 RESID 430 (A): HA 4.412 4.412 4.184 0.228 RESID 430 (A): C 177.335 177.335 177.836 -0.501 RESID 430 (A): CA 51.588 51.588 53.364 -1.776 RESID 430 (A): CB 19.709 19.709 19.354 0.355 RESID 430 (A): H 7.017 7.017 7.746 -0.729 RESID 431 (E): N 120.710 120.710 117.805 2.905 RESID 431 (E): HA 4.200 4.200 4.471 -0.271 RESID 431 (E): C 174.791 174.791 174.834 -0.043 RESID 431 (E): CA 55.648 55.648 55.068 0.580 RESID 431 (E): CB 29.409 29.409 31.564 -2.155 RESID 431 (E): H 7.406 7.406 7.684 -0.278 RESID 432 (N): N 121.962 121.962 118.296 3.666 RESID 432 (N): HA 4.795 4.795 4.996 -0.201 RESID 432 (N): C 175.460 175.460 174.170 1.290 RESID 432 (N): CA 50.348 50.348 51.560 -1.212 RESID 432 (N): CB 39.082 39.082 39.275 -0.193 RESID 432 (N): H 8.847 8.847 8.488 0.359 RESID 433 (P): HA 4.260 4.260 4.363 -0.103 RESID 433 (P): CA 64.873 64.873 64.145 0.728 RESID 433 (P): CB 31.635 31.635 32.426 -0.791 RESID 434 (A): N 116.670 116.670 121.461 -4.791 RESID 434 (A): HA 4.320 4.320 3.929 0.391 RESID 434 (A): C 178.093 178.093 178.829 -0.736 RESID 434 (A): CA 52.857 52.857 53.765 -0.908 RESID 434 (A): CB 19.404 19.404 17.355 2.049 RESID 434 (A): H 7.772 7.772 8.306 -0.534 RESID 435 (K): N 118.105 118.105 120.843 -2.738 RESID 435 (K): HA 4.495 4.495 4.322 0.173 RESID 435 (K): C 171.712 171.712 175.761 -4.049 RESID 435 (K): CA 53.766 53.766 56.612 -2.846 RESID 435 (K): CB 33.741 33.741 31.762 1.979 RESID 435 (K): H 7.876 7.876 8.170 -0.294 RESID 436 (P): HA 3.980 3.980 4.366 -0.386 RESID 436 (P): C 176.665 176.665 175.527 1.138 RESID 436 (P): CA 63.156 63.156 63.353 -0.197 RESID 436 (P): CB 31.754 31.754 32.438 -0.684 RESID 437 (L): N 120.081 120.081 114.050 6.031 RESID 437 (L): HA 4.173 4.173 4.709 -0.536 RESID 437 (L): CA 54.732 54.732 54.935 -0.203 RESID 437 (L): CB 43.148 43.148 41.881 1.267 RESID 437 (L): H 8.475 8.475 7.995 0.480 RESID 438 (S): N 122.890 122.890 115.879 7.011 RESID 438 (S): HA 4.464 4.464 4.788 -0.324 RESID 438 (S): C 174.077 174.077 174.069 0.008 RESID 438 (S): CA 57.232 57.232 57.349 -0.117 RESID 438 (S): CB 64.735 64.735 64.418 0.317 RESID 438 (S): H 8.737 8.737 7.760 0.977 RESID 439 (D): N 122.516 122.516 120.720 1.796 RESID 439 (D): HA 4.519 4.519 4.839 -0.320 RESID 439 (D): C 179.923 179.923 175.292 4.631 RESID 439 (D): CA 58.233 58.233 53.061 5.172 RESID 439 (D): CB 38.783 38.783 39.043 -0.260 RESID 439 (D): H 9.080 9.080 8.644 0.436 RESID 441 (K): N 126.646 126.646 122.205 4.441 RESID 441 (K): HA 4.193 4.193 4.094 0.099 RESID 441 (K): C 178.986 178.986 178.605 0.381 RESID 441 (K): CA 58.472 58.472 59.188 -0.716 RESID 441 (K): CB 31.590 31.590 32.247 -0.657 RESID 441 (K): H 8.190 8.190 8.309 -0.119 RESID 442 (L): N 119.597 119.597 114.876 4.721 RESID 442 (L): HA 3.932 3.932 4.056 -0.124 RESID 442 (L): C 178.049 178.049 178.469 -0.420 RESID 442 (L): CA 59.092 59.092 58.332 0.760 RESID 442 (L): CB 43.453 43.453 40.728 2.725 RESID 442 (L): H 8.736 8.736 8.380 0.356 RESID 443 (T): N 114.306 114.306 106.401 7.905 RESID 443 (T): HA 3.684 3.684 4.165 -0.481 RESID 443 (T): CA 68.464 68.464 64.632 3.832 RESID 443 (T): CB 67.736 67.736 68.701 -0.965 RESID 443 (T): H 7.872 7.872 7.975 -0.103 RESID 444 (S): N 119.011 119.011 118.701 0.310 RESID 444 (S): HA 4.304 4.304 4.204 0.100 RESID 444 (S): CA 61.908 61.908 62.174 -0.266 RESID 444 (S): CB 63.000 63.000 62.891 0.109 RESID 444 (S): H 7.807 7.807 7.688 0.119 RESID 445 (L): N 124.290 124.290 121.113 3.177 RESID 445 (L): HA 4.065 4.065 4.047 0.018 RESID 445 (L): C 180.637 180.637 178.186 2.451 RESID 445 (L): CA 58.472 58.472 57.919 0.553 RESID 445 (L): CB 42.223 42.223 42.135 0.088 RESID 445 (L): H 8.691 8.691 7.758 0.933 RESID 446 (L): N 120.394 120.394 117.669 2.725 RESID 446 (L): HA 3.880 3.880 4.118 -0.238 RESID 446 (L): C 179.477 179.477 178.138 1.339 RESID 446 (L): CA 59.087 59.087 56.848 2.239 RESID 446 (L): CB 40.027 40.027 42.230 -2.203 RESID 446 (L): H 8.316 8.316 7.329 0.987 RESID 447 (S): N 117.100 117.100 113.412 3.688 RESID 447 (S): HA 4.150 4.150 4.326 -0.176 RESID 447 (S): CA 61.907 61.907 59.929 1.978 RESID 447 (S): CB 62.534 62.534 62.844 -0.310 RESID 447 (S): H 7.940 7.940 7.822 0.118 RESID 448 (E): N 122.587 122.587 121.390 1.197 RESID 448 (E): HA 4.100 4.100 4.076 0.024 RESID 448 (E): C 177.602 177.602 177.521 0.081 RESID 448 (E): CA 59.096 59.096 59.021 0.075 RESID 448 (E): CB 29.679 29.679 29.622 0.057 RESID 448 (E): H 7.826 7.826 7.990 -0.164 RESID 449 (Q): N 115.407 115.407 115.098 0.309 RESID 449 (Q): HA 4.451 4.451 4.413 0.038 RESID 449 (Q): C 175.460 175.460 176.577 -1.117 RESID 449 (Q): CA 55.032 55.032 55.919 -0.887 RESID 449 (Q): CB 28.962 28.962 29.860 -0.898 RESID 449 (Q): H 7.407 7.407 7.983 -0.576 RESID 450 (G): N 106.806 106.806 106.469 0.337 RESID 450 (G): C 173.586 173.586 174.719 -1.133 RESID 450 (G): CA 45.657 45.657 45.049 0.608 RESID 450 (G): H 7.827 7.827 7.658 0.169 RESID 451 (I): N 122.265 122.265 123.487 -1.222 RESID 451 (I): HA 4.050 4.050 4.046 0.004 RESID 451 (I): CA 60.353 60.353 60.703 -0.350 RESID 451 (I): CB 38.475 38.475 36.020 2.455 RESID 451 (I): H 7.752 7.752 7.871 -0.119 RESID 452 (M): N 127.584 127.584 123.240 4.344 RESID 452 (M): HA 4.499 4.499 4.438 0.061 RESID 452 (M): H 8.550 8.550 8.201 0.349 RESID 453 (V): N 121.175 121.175 118.548 2.627 RESID 453 (V): HA 4.520 4.520 4.440 0.080 RESID 453 (V): C 173.363 173.363 176.806 -3.443 RESID 453 (V): CA 59.408 59.408 62.795 -3.387 RESID 453 (V): CB 35.662 35.662 32.982 2.680 RESID 453 (V): H 8.273 8.273 7.920 0.353 RESID 454 (A): N 123.836 123.836 123.447 0.389 RESID 454 (A): HA 4.450 4.450 3.929 0.521 RESID 454 (A): C 178.763 178.763 179.109 -0.346 RESID 454 (A): CA 51.289 51.289 55.409 -4.120 RESID 454 (A): CB 20.024 20.024 18.096 1.928 RESID 454 (A): H 8.095 8.095 8.640 -0.545 RESID 455 (R): N 124.309 124.309 117.239 7.070 RESID 455 (R): HA 4.100 4.100 3.987 0.113 RESID 455 (R): CA 60.025 60.025 59.615 0.410 RESID 455 (R): CB 29.712 29.712 29.643 0.069 RESID 455 (R): H 8.908 8.908 8.246 0.662 RESID 456 (R): N 115.733 115.733 118.081 -2.348 RESID 456 (R): HA 4.090 4.090 4.312 -0.222 RESID 456 (R): C 178.049 178.049 178.748 -0.699 RESID 456 (R): CA 58.773 58.773 58.104 0.669 RESID 456 (R): CB 29.410 29.410 29.907 -0.497 RESID 456 (R): H 8.606 8.606 7.870 0.736 RESID 457 (T): N 118.198 118.198 117.066 1.132 RESID 457 (T): HA 3.810 3.810 4.135 -0.325 RESID 457 (T): CA 65.672 65.672 67.263 -1.591 RESID 457 (T): CB 68.433 68.433 68.607 -0.174 RESID 457 (T): H 7.268 7.268 8.616 -1.348 RESID 458 (V): N 123.230 123.230 120.793 2.437 RESID 458 (V): HA 3.380 3.380 3.686 -0.306 RESID 458 (V): C 177.335 177.335 177.775 -0.440 RESID 458 (V): CA 68.463 68.463 66.276 2.187 RESID 458 (V): CB 30.993 30.993 30.784 0.209 RESID 458 (V): H 7.755 7.755 7.904 -0.149 RESID 459 (A): N 121.126 121.126 121.231 -0.105 RESID 459 (A): HA 3.900 3.900 3.946 -0.046 RESID 459 (A): CA 55.963 55.963 55.336 0.627 RESID 459 (A): CB 18.454 18.454 18.157 0.297 RESID 459 (A): H 8.138 8.138 7.698 0.440 RESID 460 (K): N 117.101 117.101 117.833 -0.732 RESID 460 (K): HA 4.020 4.020 4.029 -0.009 RESID 460 (K): C 180.637 180.637 178.662 1.975 RESID 460 (K): CA 59.393 59.393 58.615 0.778 RESID 460 (K): CB 31.892 31.892 32.189 -0.297 RESID 460 (K): H 7.395 7.395 7.654 -0.259 RESID 461 (Y): N 120.077 120.077 117.136 2.941 RESID 461 (Y): HA 4.380 4.380 4.428 -0.048 RESID 461 (Y): C 179.477 179.477 177.967 1.510 RESID 461 (Y): CA 61.281 61.281 60.538 0.743 RESID 461 (Y): CB 37.847 37.847 38.655 -0.808 RESID 461 (Y): H 8.377 8.377 7.666 0.711 RESID 462 (R): N 122.298 122.298 121.573 0.725 RESID 462 (R): HA 3.775 3.775 3.925 -0.150 RESID 462 (R): C 178.763 178.763 178.530 0.233 RESID 462 (R): CA 61.578 61.578 59.911 1.667 RESID 462 (R): CB 28.842 28.842 29.813 -0.971 RESID 462 (R): H 9.036 9.036 8.559 0.477 RESID 463 (E): N 119.258 119.258 117.024 2.234 RESID 463 (E): HA 4.012 4.012 4.119 -0.107 RESID 463 (E): C 181.351 181.351 177.014 4.337 RESID 463 (E): CA 59.702 59.702 58.474 1.228 RESID 463 (E): CB 29.092 29.092 29.877 -0.785 RESID 463 (E): H 8.769 8.769 7.854 0.915 RESID 464 (S): N 117.990 117.990 112.804 5.186 RESID 464 (S): HA 4.380 4.380 4.691 -0.311 RESID 464 (S): CA 61.459 61.459 57.710 3.749 RESID 464 (S): CB 62.844 62.844 63.677 -0.833 RESID 464 (S): H 8.369 8.369 7.977 0.392 RESID 465 (L): N 123.666 123.666 120.637 3.029 RESID 465 (L): HA 4.370 4.370 4.498 -0.128 RESID 465 (L): CA 55.030 55.030 56.214 -1.184 RESID 465 (L): CB 43.782 43.782 42.477 1.304 RESID 465 (L): H 7.376 7.376 7.443 -0.067 RESID 466 (S): N 112.635 112.635 114.214 -1.579 RESID 466 (S): HA 3.980 3.980 4.130 -0.150 RESID 466 (S): CA 59.069 59.069 58.810 0.259 RESID 466 (S): CB 61.339 61.339 62.717 -1.378 RESID 466 (S): H 8.172 8.172 8.413 -0.241 RESID 467 (I): N 120.858 120.858 123.383 -2.525 RESID 467 (I): HA 4.490 4.490 4.065 0.425 RESID 467 (I): C 174.523 174.523 174.923 -0.400 RESID 467 (I): CA 58.472 58.472 59.764 -1.292 RESID 467 (I): CB 40.000 40.000 38.692 1.308 RESID 467 (I): H 7.329 7.329 8.092 -0.763 RESID 468 (P): HA 4.620 4.620 4.721 -0.101 RESID 468 (P): CA 62.300 62.300 61.635 0.665 RESID 468 (P): CB 33.900 33.900 30.952 2.948 RESID 469 (P): HA 4.170 4.170 4.451 -0.281 RESID 469 (P): C 177.602 177.602 177.695 -0.093 RESID 469 (P): CA 62.845 62.845 62.779 0.066 RESID 469 (P): CB 32.111 32.111 32.361 -0.250 RESID 470 (S): N 116.953 116.953 113.787 3.166 RESID 470 (S): HA 3.480 3.480 4.133 -0.653 RESID 470 (S): CA 63.331 63.331 59.346 3.986 RESID 470 (S): CB 61.937 61.937 62.978 -1.041 RESID 470 (S): H 8.554 8.554 8.854 -0.300 RESID 471 (N): N 117.565 117.565 116.746 0.819 RESID 471 (N): HA 4.373 4.373 4.903 -0.530 RESID 471 (N): CA 55.963 55.963 53.015 2.948 RESID 471 (N): CB 37.240 37.240 39.334 -2.094 RESID 471 (N): H 8.454 8.454 8.251 0.203 RESID 472 (Q): N 117.288 117.288 119.528 -2.240 RESID 472 (Q): HA 4.334 4.334 4.112 0.222 RESID 472 (Q): CA 56.604 56.604 57.128 -0.524 RESID 472 (Q): CB 30.011 30.011 28.457 1.554 RESID 472 (Q): H 7.607 7.607 7.979 -0.372 RESID 473 (R): N 117.974 117.974 118.462 -0.488 RESID 473 (R): HA 4.310 4.310 4.127 0.183 RESID 473 (R): C 175.951 175.951 174.929 1.022 RESID 473 (R): CA 57.516 57.516 56.827 0.689 RESID 473 (R): CB 30.657 30.657 29.039 1.618 RESID 473 (R): H 7.555 7.555 8.365 -0.810 RESID 474 (K): N 119.507 119.507 119.482 0.025 RESID 474 (K): HA 4.200 4.200 4.510 -0.310 RESID 474 (K): CA 57.223 57.223 55.791 1.432 RESID 474 (K): CB 33.144 33.144 33.075 0.069 RESID 474 (K): H 7.237 7.237 7.786 -0.549 RESID 475 (Q): N 123.134 123.134 122.294 0.840 RESID 475 (Q): HA 4.200 4.200 4.450 -0.250 RESID 475 (Q): CA 55.673 55.673 56.239 -0.566 RESID 475 (Q): CB 30.034 30.034 29.181 0.853 RESID 475 (Q): H 7.995 7.995 8.510 -0.515 RESID 476 (L): N 123.446 123.446 117.866 5.580 RESID 476 (L): HA 4.288 4.288 4.895 -0.607 RESID 476 (L): CA 55.235 55.235 54.266 0.969 RESID 476 (L): CB 42.233 42.233 44.466 -2.233 RESID 476 (L): H 8.228 8.228 8.559 -0.331 RESID 477 (V): N 120.197 120.197 120.252 -0.055 RESID 477 (V): HA 4.050 4.050 4.692 -0.642 RESID 477 (V): CA 62.231 62.231 60.608 1.623 RESID 477 (V): CB 32.855 32.855 34.228 -1.373 RESID 477 (V): H 7.907 7.907 8.373 -0.466 RESID 478 (A): N 127.433 127.433 123.266 4.167 RESID 478 (A): HA 4.250 4.250 4.668 -0.418 RESID 478 (A): C 177.335 177.335 176.373 0.962 RESID 478 (A): CA 52.857 52.857 51.687 1.170 RESID 478 (A): CB 19.404 19.404 19.941 -0.537 RESID 478 (A): H 8.300 8.300 8.270 0.030 RESID 479 (N): N 117.882 117.882 122.102 -4.220 RESID 479 (N): CA 53.454 53.454 53.665 -0.211 RESID 479 (N): CB 39.117 39.117 39.107 0.010 RESID 479 (N): H 8.347 8.347 8.896 -0.549 RESID 480 (S): N 116.158 116.158 117.961 -1.803 RESID 480 (S): HA 4.440 4.440 4.198 0.242 RESID 480 (S): C 174.523 174.523 176.615 -2.092 RESID 480 (S): CA 58.812 58.812 61.188 -2.377 RESID 480 (S): CB 64.086 64.086 62.632 1.454 RESID 480 (S): H 8.254 8.254 8.528 -0.274 RESID 481 (S): N 117.671 117.671 116.815 0.856 RESID 481 (S): HA 4.449 4.449 4.330 0.119 RESID 481 (S): H 8.269 8.269 8.205 0.064 RESID 483 (V): N 121.006 121.006 116.455 4.551 RESID 483 (V): HA 4.010 4.010 4.065 -0.055 RESID 483 (V): C 176.130 176.130 176.584 -0.454 RESID 483 (V): CA 63.131 63.131 63.506 -0.375 RESID 483 (V): CB 32.537 32.537 32.047 0.490 RESID 483 (V): H 8.000 8.000 7.909 0.091 RESID 484 (D): N 123.054 123.054 118.257 4.797 RESID 484 (D): HA 4.505 4.505 4.374 0.131 RESID 484 (D): CA 54.888 54.888 54.928 -0.040 RESID 484 (D): CB 41.269 41.269 40.409 0.860 RESID 484 (D): H 8.234 8.234 8.224 0.010 RESID 485 (K): N 121.787 121.787 121.246 0.541 RESID 485 (K): HA 4.120 4.120 4.377 -0.257 RESID 485 (K): C 177.335 177.335 175.244 2.091 RESID 485 (K): CA 57.529 57.529 56.860 0.669 RESID 485 (K): CB 32.842 32.842 33.075 -0.233 RESID 485 (K): H 8.158 8.158 7.935 0.223 RESID 486 (L): N 121.787 121.787 123.341 -1.554 RESID 486 (L): HA 4.177 4.177 4.821 -0.644 RESID 486 (L): C 177.826 177.826 177.840 -0.014 RESID 486 (L): CA 55.986 55.986 54.834 1.152 RESID 486 (L): CB 41.919 41.919 41.852 0.067 RESID 486 (L): H 8.081 8.081 8.433 -0.352 RESID 487 (A): N 123.514 123.514 124.614 -1.100 RESID 487 (A): HA 4.134 4.134 4.135 -0.001 RESID 487 (A): C 178.540 178.540 179.288 -0.748 RESID 487 (A): CA 53.466 53.466 54.220 -0.754 RESID 487 (A): CB 18.807 18.807 18.195 0.612 RESID 487 (A): H 7.972 7.972 8.255 -0.283 RESID 488 (A): N 121.787 121.787 121.617 0.170 RESID 488 (A): H 8.004 8.004 8.239 -0.235 RESID 489 (A): N 121.702 121.702 122.684 -0.982 RESID 489 (A): HA 4.171 4.171 4.069 0.102 RESID 489 (A): H 7.923 7.923 7.663 0.260 RESID 490 (L): N 119.946 119.946 118.728 1.218 RESID 490 (L): HA 4.190 4.190 4.097 0.093 RESID 490 (L): CA 55.651 55.651 57.056 -1.405 RESID 490 (L): CB 42.513 42.513 40.458 2.055 RESID 490 (L): H 7.907 7.907 7.904 0.003 RESID 491 (E): N 120.394 120.394 117.196 3.198 RESID 491 (E): HA 4.177 4.177 4.104 0.073 RESID 491 (E): CA 56.911 56.911 57.241 -0.330 RESID 491 (E): CB 30.330 30.330 29.959 0.371 RESID 491 (E): H 8.034 8.034 7.773 0.261 RESID 492 (H): N 119.148 119.148 119.710 -0.562 RESID 492 (H): C 174.523 174.523 173.838 0.685 RESID 492 (H): CA 56.283 56.283 57.004 -0.721 RESID 492 (H): H 8.158 8.158 7.833 0.325 N HA C CA CB H RESID 416 (S): 1.381 0.103 -1.519 -2.338 1.677 0.009 RESID 417 (S): -0.032 -0.064 ----- -0.641 -0.316 1.015 RESID 418 (T): 1.687 -0.596 ----- 1.371 -0.663 0.386 RESID 419 (A): -0.306 0.022 1.165 0.141 0.431 0.105 RESID 420 (I): 1.494 -0.399 0.192 4.266 1.600 0.577 RESID 422 (A): -1.780 -0.381 1.115 1.554 -1.188 0.140 RESID 423 (L): -0.421 0.091 -0.568 0.088 1.010 0.437 RESID 424 (V): 3.589 -0.328 -0.956 2.286 0.669 0.796 RESID 425 (K): -1.908 -0.537 ----- 1.688 0.429 0.186 RESID 426 (K): -2.504 -0.107 0.539 -0.021 1.039 0.195 RESID 427 (L): 3.728 -0.224 1.788 0.820 0.498 0.983 RESID 428 (I): 3.183 -0.311 1.550 3.353 -0.680 0.541 RESID 429 (A): -1.832 0.033 ----- 0.000 -0.594 0.228 RESID 430 (A): -2.550 0.228 -0.501 -1.776 0.355 -0.729 RESID 431 (E): 2.905 -0.271 -0.043 0.580 -2.155 -0.278 RESID 432 (N): 3.666 -0.201 1.290 -1.212 -0.193 0.359 RESID 433 (P): ----- -0.103 ----- 0.728 -0.791 ----- RESID 434 (A): -4.791 0.391 -0.736 -0.908 2.049 -0.534 RESID 435 (K): -2.738 0.173 -4.049 -2.846 1.979 -0.294 RESID 436 (P): ----- -0.386 1.138 -0.197 -0.684 ----- RESID 437 (L): 6.031 -0.536 ----- -0.203 1.267 0.480 RESID 438 (S): 7.011 -0.324 0.008 -0.117 0.317 0.977 RESID 439 (D): 1.796 -0.320 4.631 5.172 -0.260 0.436 RESID 441 (K): 4.441 0.099 0.381 -0.716 -0.657 -0.119 RESID 442 (L): 4.721 -0.124 -0.420 0.760 2.725 0.356 RESID 443 (T): 7.905 -0.481 ----- 3.832 -0.965 -0.103 RESID 444 (S): 0.310 0.100 ----- -0.266 0.109 0.119 RESID 445 (L): 3.177 0.018 2.451 0.553 0.088 0.933 RESID 446 (L): 2.725 -0.238 1.339 2.239 -2.203 0.987 RESID 447 (S): 3.688 -0.176 ----- 1.978 -0.310 0.118 RESID 448 (E): 1.197 0.024 0.081 0.075 0.057 -0.164 RESID 449 (Q): 0.309 0.038 -1.117 -0.887 -0.898 -0.576 RESID 450 (G): 0.337 ----- -1.133 0.608 ----- 0.169 RESID 451 (I): -1.222 0.004 ----- -0.350 2.455 -0.119 RESID 452 (M): 4.344 0.061 ----- ----- ----- 0.349 RESID 453 (V): 2.627 0.080 -3.443 -3.387 2.680 0.353 RESID 454 (A): 0.389 0.521 -0.346 -4.120 1.928 -0.545 RESID 455 (R): 7.070 0.113 ----- 0.410 0.069 0.662 RESID 456 (R): -2.348 -0.222 -0.699 0.669 -0.497 0.736 RESID 457 (T): 1.132 -0.325 ----- -1.591 -0.174 -1.348 RESID 458 (V): 2.437 -0.306 -0.440 2.187 0.209 -0.149 RESID 459 (A): -0.105 -0.046 ----- 0.627 0.297 0.440 RESID 460 (K): -0.732 -0.009 1.975 0.778 -0.297 -0.259 RESID 461 (Y): 2.941 -0.048 1.510 0.743 -0.808 0.711 RESID 462 (R): 0.725 -0.150 0.233 1.667 -0.971 0.477 RESID 463 (E): 2.234 -0.107 4.337 1.228 -0.785 0.915 RESID 464 (S): 5.186 -0.311 ----- 3.749 -0.833 0.392 RESID 465 (L): 3.029 -0.128 ----- -1.184 1.304 -0.067 RESID 466 (S): -1.579 -0.150 ----- 0.259 -1.378 -0.241 RESID 467 (I): -2.525 0.425 -0.400 -1.292 1.308 -0.763 RESID 468 (P): ----- -0.101 ----- 0.665 2.948 ----- RESID 469 (P): ----- -0.281 -0.093 0.066 -0.250 ----- RESID 470 (S): 3.166 -0.653 ----- 3.986 -1.041 -0.300 RESID 471 (N): 0.819 -0.530 ----- 2.948 -2.094 0.203 RESID 472 (Q): -2.240 0.222 ----- -0.524 1.554 -0.372 RESID 473 (R): -0.488 0.183 1.022 0.689 1.618 -0.810 RESID 474 (K): 0.025 -0.310 ----- 1.432 0.069 -0.549 RESID 475 (Q): 0.840 -0.250 ----- -0.566 0.853 -0.515 RESID 476 (L): 5.580 -0.607 ----- 0.969 -2.233 -0.331 RESID 477 (V): -0.055 -0.642 ----- 1.623 -1.373 -0.466 RESID 478 (A): 4.167 -0.418 0.962 1.170 -0.537 0.030 RESID 479 (N): -4.220 ----- ----- -0.211 0.010 -0.549 RESID 480 (S): -1.803 0.242 -2.092 -2.377 1.454 -0.274 RESID 481 (S): 0.856 0.119 ----- ----- ----- 0.064 RESID 483 (V): 4.551 -0.055 -0.454 -0.375 0.490 0.091 RESID 484 (D): 4.797 0.131 ----- -0.040 0.860 0.010 RESID 485 (K): 0.541 -0.257 2.091 0.669 -0.233 0.223 RESID 486 (L): -1.554 -0.644 -0.014 1.152 0.067 -0.352 RESID 487 (A): -1.100 -0.001 -0.748 -0.754 0.612 -0.283 RESID 488 (A): 0.170 ----- ----- ----- ----- -0.235 RESID 489 (A): -0.982 0.102 ----- ----- ----- 0.260 RESID 490 (L): 1.218 0.093 ----- -1.405 2.055 0.003 RESID 491 (E): 3.198 0.073 ----- -0.330 0.371 0.261 RESID 492 (H): -0.562 ----- 0.685 -0.721 ----- 0.325 DATA CS_STAT_INFO N RMS: 3.033 ppm Count: 71 Average Difference: -1.269 +/- 2.774 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 73 Average Difference: 0.121 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.648 ppm Count: 43 Average Difference: -0.211 +/- 1.654 ppm DATA CS_STAT_INFO CA RMS: 1.761 ppm Count: 71 Average Difference: -0.386 +/- 1.731 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 69 Average Difference: -0.201 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 71 Average Difference: -0.084 +/- 0.492 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 123.541 2.938 RESID 415 (A): HA 4.280 4.280 4.376 -0.096 RESID 415 (A): C 176.888 176.888 178.236 -1.348 RESID 415 (A): CA 52.211 52.211 53.248 -1.037 RESID 415 (A): CB 19.095 19.095 18.801 0.294 RESID 415 (A): H 8.534 8.534 8.390 0.144 RESID 416 (S): N 115.855 115.855 114.131 1.724 RESID 416 (S): HA 4.449 4.449 4.352 0.097 RESID 416 (S): C 174.791 174.791 175.975 -1.184 RESID 416 (S): CA 57.839 57.839 60.176 -2.337 RESID 416 (S): CB 64.723 64.723 63.154 1.569 RESID 416 (S): H 8.196 8.196 8.218 -0.022 RESID 417 (S): N 117.712 117.712 119.280 -1.568 RESID 417 (S): HA 4.245 4.245 4.181 0.064 RESID 417 (S): CA 60.659 60.659 61.475 -0.816 RESID 417 (S): CB 63.153 63.153 62.925 0.228 RESID 417 (S): H 8.733 8.733 7.698 1.035 RESID 418 (T): N 117.253 117.253 117.867 -0.614 RESID 418 (T): HA 3.832 3.832 4.160 -0.328 RESID 418 (T): CA 65.956 65.956 65.417 0.539 RESID 418 (T): CB 68.476 68.476 68.861 -0.385 RESID 418 (T): H 7.985 7.985 8.430 -0.445 RESID 419 (A): N 125.391 125.391 124.690 0.701 RESID 419 (A): HA 4.100 4.100 4.225 -0.125 RESID 419 (A): C 180.414 180.414 178.839 1.575 RESID 419 (A): CA 55.026 55.026 54.450 0.576 RESID 419 (A): CB 18.460 18.460 18.111 0.348 RESID 419 (A): H 7.799 7.799 7.392 0.407 RESID 420 (I): N 119.148 119.148 117.815 1.333 RESID 420 (I): HA 3.353 3.353 3.714 -0.361 RESID 420 (I): C 177.112 177.112 177.218 -0.106 RESID 420 (I): CA 65.961 65.961 61.557 4.404 RESID 420 (I): CB 37.564 37.564 36.217 1.347 RESID 420 (I): H 8.065 8.065 7.391 0.674 RESID 422 (A): N 117.860 117.860 118.887 -1.027 RESID 422 (A): HA 4.010 4.010 4.368 -0.358 RESID 422 (A): C 180.414 180.414 178.658 1.756 RESID 422 (A): CA 55.039 55.039 53.250 1.789 RESID 422 (A): CB 18.152 18.152 19.383 -1.231 RESID 422 (A): H 7.518 7.518 7.507 0.011 RESID 423 (L): N 120.710 120.710 120.681 0.029 RESID 423 (L): HA 4.090 4.090 3.938 0.152 RESID 423 (L): C 178.272 178.272 178.676 -0.404 RESID 423 (L): CA 57.842 57.842 57.571 0.271 RESID 423 (L): CB 42.225 42.225 41.794 0.430 RESID 423 (L): H 7.638 7.638 7.532 0.106 RESID 424 (V): N 119.444 119.444 115.442 4.002 RESID 424 (V): HA 3.310 3.310 3.704 -0.394 RESID 424 (V): C 176.665 176.665 177.153 -0.488 RESID 424 (V): CA 68.149 68.149 65.397 2.752 RESID 424 (V): CB 31.571 31.571 31.022 0.549 RESID 424 (V): H 8.308 8.308 7.447 0.861 RESID 425 (K): N 117.138 117.138 119.871 -2.733 RESID 425 (K): HA 3.600 3.600 4.128 -0.528 RESID 425 (K): CA 60.356 60.356 58.640 1.716 RESID 425 (K): CB 32.834 32.834 32.468 0.366 RESID 425 (K): H 7.774 7.774 7.349 0.425 RESID 426 (K): N 118.718 118.718 120.563 -1.845 RESID 426 (K): HA 3.940 3.940 4.025 -0.085 RESID 426 (K): C 179.209 179.209 179.111 0.098 RESID 426 (K): CA 59.404 59.404 59.583 -0.179 RESID 426 (K): CB 33.143 33.143 32.195 0.948 RESID 426 (K): H 7.780 7.780 7.569 0.211 RESID 427 (L): N 120.081 120.081 115.976 4.105 RESID 427 (L): HA 3.930 3.930 4.167 -0.237 RESID 427 (L): C 179.700 179.700 177.983 1.717 RESID 427 (L): CA 57.994 57.994 56.765 1.229 RESID 427 (L): CB 41.907 41.907 41.418 0.489 RESID 427 (L): H 8.517 8.517 7.484 1.033 RESID 428 (I): N 118.014 118.014 115.838 2.176 RESID 428 (I): HA 3.598 3.598 4.207 -0.609 RESID 428 (I): C 178.540 178.540 177.999 0.541 RESID 428 (I): CA 65.640 65.640 62.479 3.161 RESID 428 (I): CB 37.853 37.853 38.354 -0.501 RESID 428 (I): H 7.848 7.848 7.657 0.191 RESID 429 (A): N 120.797 120.797 123.763 -2.966 RESID 429 (A): HA 4.065 4.065 4.065 -0.000 RESID 429 (A): CA 54.722 54.722 54.766 -0.044 RESID 429 (A): CB 18.166 18.166 18.522 -0.356 RESID 429 (A): H 8.138 8.138 8.015 0.123 RESID 430 (A): N 117.269 117.269 119.650 -2.381 RESID 430 (A): HA 4.412 4.412 4.509 -0.097 RESID 430 (A): C 177.335 177.335 175.446 1.889 RESID 430 (A): CA 51.588 51.588 51.546 0.042 RESID 430 (A): CB 19.709 19.709 18.975 0.734 RESID 430 (A): H 7.017 7.017 7.789 -0.772 RESID 431 (E): N 120.710 120.710 119.768 0.942 RESID 431 (E): HA 4.200 4.200 4.504 -0.304 RESID 431 (E): C 174.791 174.791 174.795 -0.004 RESID 431 (E): CA 55.648 55.648 55.259 0.389 RESID 431 (E): CB 29.409 29.409 31.539 -2.130 RESID 431 (E): H 7.406 7.406 7.671 -0.265 RESID 432 (N): N 121.962 121.962 122.176 -0.214 RESID 432 (N): HA 4.795 4.795 5.045 -0.250 RESID 432 (N): C 175.460 175.460 174.286 1.174 RESID 432 (N): CA 50.348 50.348 49.808 0.540 RESID 432 (N): CB 39.082 39.082 39.342 -0.260 RESID 432 (N): H 8.847 8.847 8.854 -0.007 RESID 433 (P): HA 4.260 4.260 4.472 -0.212 RESID 433 (P): CA 64.873 64.873 63.613 1.260 RESID 433 (P): CB 31.635 31.635 31.474 0.161 RESID 434 (A): N 116.670 116.670 123.142 -6.472 RESID 434 (A): HA 4.320 4.320 4.071 0.249 RESID 434 (A): C 178.093 178.093 178.985 -0.892 RESID 434 (A): CA 52.857 52.857 54.475 -1.618 RESID 434 (A): CB 19.404 19.404 18.554 0.850 RESID 434 (A): H 7.772 7.772 7.848 -0.076 RESID 435 (K): N 118.105 118.105 118.628 -0.523 RESID 435 (K): HA 4.495 4.495 4.450 0.045 RESID 435 (K): C 171.712 171.712 175.361 -3.649 RESID 435 (K): CA 53.766 53.766 56.956 -3.190 RESID 435 (K): CB 33.741 33.741 31.419 2.322 RESID 435 (K): H 7.876 7.876 8.604 -0.728 RESID 436 (P): HA 3.980 3.980 4.452 -0.472 RESID 436 (P): C 176.665 176.665 175.950 0.715 RESID 436 (P): CA 63.156 63.156 62.501 0.655 RESID 436 (P): CB 31.754 31.754 32.178 -0.424 RESID 437 (L): N 120.081 120.081 120.417 -0.336 RESID 437 (L): HA 4.173 4.173 4.416 -0.243 RESID 437 (L): CA 54.732 54.732 54.421 0.311 RESID 437 (L): CB 43.148 43.148 42.183 0.965 RESID 437 (L): H 8.475 8.475 8.167 0.308 RESID 438 (S): N 122.890 122.890 119.634 3.256 RESID 438 (S): HA 4.464 4.464 4.283 0.181 RESID 438 (S): C 174.077 174.077 174.986 -0.909 RESID 438 (S): CA 57.232 57.232 59.336 -2.104 RESID 438 (S): CB 64.735 64.735 63.630 1.105 RESID 438 (S): H 8.737 8.737 8.672 0.065 RESID 439 (D): N 122.516 122.516 118.318 4.198 RESID 439 (D): HA 4.519 4.519 4.418 0.101 RESID 439 (D): C 179.923 179.923 175.193 4.730 RESID 439 (D): CA 58.233 58.233 56.082 2.151 RESID 439 (D): CB 38.783 38.783 40.723 -1.940 RESID 439 (D): H 9.080 9.080 8.976 0.104 RESID 441 (K): N 126.646 126.646 122.518 4.128 RESID 441 (K): HA 4.193 4.193 4.192 0.001 RESID 441 (K): C 178.986 178.986 178.409 0.577 RESID 441 (K): CA 58.472 58.472 58.603 -0.131 RESID 441 (K): CB 31.590 31.590 32.228 -0.638 RESID 441 (K): H 8.190 8.190 8.295 -0.105 RESID 442 (L): N 119.597 119.597 116.222 3.375 RESID 442 (L): HA 3.932 3.932 4.013 -0.081 RESID 442 (L): C 178.049 178.049 178.936 -0.887 RESID 442 (L): CA 59.092 59.092 57.921 1.171 RESID 442 (L): CB 43.453 43.453 41.000 2.453 RESID 442 (L): H 8.736 8.736 8.200 0.536 RESID 443 (T): N 114.306 114.306 110.729 3.577 RESID 443 (T): HA 3.684 3.684 3.986 -0.302 RESID 443 (T): CA 68.464 68.464 65.071 3.393 RESID 443 (T): CB 67.736 67.736 68.611 -0.874 RESID 443 (T): H 7.872 7.872 7.762 0.110 RESID 444 (S): N 119.011 119.011 119.051 -0.040 RESID 444 (S): HA 4.304 4.304 4.085 0.219 RESID 444 (S): CA 61.908 61.908 61.689 0.219 RESID 444 (S): CB 63.000 63.000 62.831 0.169 RESID 444 (S): H 7.807 7.807 7.551 0.256 RESID 445 (L): N 124.290 124.290 120.485 3.805 RESID 445 (L): HA 4.065 4.065 4.096 -0.031 RESID 445 (L): C 180.637 180.637 178.714 1.923 RESID 445 (L): CA 58.472 58.472 57.551 0.921 RESID 445 (L): CB 42.223 42.223 42.066 0.156 RESID 445 (L): H 8.691 8.691 7.503 1.188 RESID 446 (L): N 120.394 120.394 118.140 2.254 RESID 446 (L): HA 3.880 3.880 4.240 -0.360 RESID 446 (L): C 179.477 179.477 178.196 1.281 RESID 446 (L): CA 59.087 59.087 56.462 2.626 RESID 446 (L): CB 40.027 40.027 42.103 -2.076 RESID 446 (L): H 8.316 8.316 7.575 0.741 RESID 447 (S): N 117.100 117.100 115.622 1.478 RESID 447 (S): HA 4.150 4.150 4.286 -0.136 RESID 447 (S): CA 61.907 61.907 60.941 0.966 RESID 447 (S): CB 62.534 62.534 62.792 -0.258 RESID 447 (S): H 7.940 7.940 7.925 0.015 RESID 448 (E): N 122.587 122.587 120.433 2.154 RESID 448 (E): HA 4.100 4.100 4.134 -0.034 RESID 448 (E): C 177.602 177.602 177.532 0.070 RESID 448 (E): CA 59.096 59.096 58.613 0.483 RESID 448 (E): CB 29.679 29.679 29.505 0.174 RESID 448 (E): H 7.826 7.826 7.955 -0.130 RESID 449 (Q): N 115.407 115.407 115.595 -0.188 RESID 449 (Q): HA 4.451 4.451 4.525 -0.074 RESID 449 (Q): C 175.460 175.460 177.339 -1.879 RESID 449 (Q): CA 55.032 55.032 56.015 -0.983 RESID 449 (Q): CB 28.962 28.962 30.758 -1.796 RESID 449 (Q): H 7.407 7.407 7.693 -0.286 RESID 450 (G): N 106.806 106.806 106.618 0.188 RESID 450 (G): C 173.586 173.586 174.413 -0.827 RESID 450 (G): CA 45.657 45.657 45.069 0.588 RESID 450 (G): H 7.827 7.827 7.681 0.146 RESID 451 (I): N 122.265 122.265 123.608 -1.343 RESID 451 (I): HA 4.050 4.050 3.968 0.082 RESID 451 (I): CA 60.353 60.353 62.333 -1.980 RESID 451 (I): CB 38.475 38.475 38.572 -0.097 RESID 451 (I): H 7.752 7.752 7.881 -0.129 RESID 452 (M): N 127.584 127.584 121.738 5.846 RESID 452 (M): HA 4.499 4.499 4.816 -0.317 RESID 452 (M): H 8.550 8.550 8.159 0.391 RESID 453 (V): N 121.175 121.175 118.388 2.787 RESID 453 (V): HA 4.520 4.520 4.392 0.128 RESID 453 (V): C 173.363 173.363 176.735 -3.372 RESID 453 (V): CA 59.408 59.408 63.139 -3.731 RESID 453 (V): CB 35.662 35.662 32.077 3.585 RESID 453 (V): H 8.273 8.273 7.826 0.447 RESID 454 (A): N 123.836 123.836 124.158 -0.322 RESID 454 (A): HA 4.450 4.450 4.096 0.354 RESID 454 (A): C 178.763 178.763 179.733 -0.970 RESID 454 (A): CA 51.289 51.289 55.123 -3.834 RESID 454 (A): CB 20.024 20.024 17.907 2.117 RESID 454 (A): H 8.095 8.095 8.406 -0.311 RESID 455 (R): N 124.309 124.309 118.956 5.353 RESID 455 (R): HA 4.100 4.100 3.995 0.105 RESID 455 (R): CA 60.025 60.025 59.930 0.095 RESID 455 (R): CB 29.712 29.712 30.096 -0.384 RESID 455 (R): H 8.908 8.908 8.517 0.391 RESID 456 (R): N 115.733 115.733 117.244 -1.511 RESID 456 (R): HA 4.090 4.090 4.340 -0.250 RESID 456 (R): C 178.049 178.049 178.576 -0.527 RESID 456 (R): CA 58.773 58.773 58.331 0.442 RESID 456 (R): CB 29.410 29.410 29.198 0.212 RESID 456 (R): H 8.606 8.606 7.805 0.801 RESID 457 (T): N 118.198 118.198 117.944 0.254 RESID 457 (T): HA 3.810 3.810 3.975 -0.165 RESID 457 (T): CA 65.672 65.672 67.771 -2.099 RESID 457 (T): CB 68.433 68.433 68.849 -0.416 RESID 457 (T): H 7.268 7.268 8.560 -1.292 RESID 458 (V): N 123.230 123.230 120.946 2.284 RESID 458 (V): HA 3.380 3.380 3.765 -0.385 RESID 458 (V): C 177.335 177.335 177.580 -0.245 RESID 458 (V): CA 68.463 68.463 66.576 1.887 RESID 458 (V): CB 30.993 30.993 31.286 -0.293 RESID 458 (V): H 7.755 7.755 8.055 -0.300 RESID 459 (A): N 121.126 121.126 121.302 -0.176 RESID 459 (A): HA 3.900 3.900 3.963 -0.063 RESID 459 (A): CA 55.963 55.963 55.271 0.692 RESID 459 (A): CB 18.454 18.454 18.353 0.101 RESID 459 (A): H 8.138 8.138 7.655 0.483 RESID 460 (K): N 117.101 117.101 119.460 -2.359 RESID 460 (K): HA 4.020 4.020 3.966 0.054 RESID 460 (K): C 180.637 180.637 179.338 1.299 RESID 460 (K): CA 59.393 59.393 58.941 0.452 RESID 460 (K): CB 31.892 31.892 32.031 -0.138 RESID 460 (K): H 7.395 7.395 7.807 -0.412 RESID 461 (Y): N 120.077 120.077 116.948 3.129 RESID 461 (Y): HA 4.380 4.380 4.383 -0.003 RESID 461 (Y): C 179.477 179.477 177.593 1.884 RESID 461 (Y): CA 61.281 61.281 60.516 0.765 RESID 461 (Y): CB 37.847 37.847 37.959 -0.112 RESID 461 (Y): H 8.377 8.377 8.087 0.290 RESID 462 (R): N 122.298 122.298 120.454 1.844 RESID 462 (R): HA 3.775 3.775 3.978 -0.203 RESID 462 (R): C 178.763 178.763 178.832 -0.069 RESID 462 (R): CA 61.578 61.578 59.463 2.115 RESID 462 (R): CB 28.842 28.842 29.979 -1.137 RESID 462 (R): H 9.036 9.036 7.997 1.039 RESID 463 (E): N 119.258 119.258 118.135 1.123 RESID 463 (E): HA 4.012 4.012 4.115 -0.103 RESID 463 (E): C 181.351 181.351 177.827 3.524 RESID 463 (E): CA 59.702 59.702 58.762 0.940 RESID 463 (E): CB 29.092 29.092 29.793 -0.701 RESID 463 (E): H 8.769 8.769 7.967 0.802 RESID 464 (S): N 117.990 117.990 113.410 4.580 RESID 464 (S): HA 4.380 4.380 4.668 -0.288 RESID 464 (S): CA 61.459 61.459 57.489 3.970 RESID 464 (S): CB 62.844 62.844 63.399 -0.555 RESID 464 (S): H 8.369 8.369 7.604 0.765 RESID 465 (L): N 123.666 123.666 119.762 3.904 RESID 465 (L): HA 4.370 4.370 4.281 0.089 RESID 465 (L): CA 55.030 55.030 56.910 -1.880 RESID 465 (L): CB 43.782 43.782 42.012 1.770 RESID 465 (L): H 7.376 7.376 7.467 -0.091 RESID 466 (S): N 112.635 112.635 111.017 1.618 RESID 466 (S): HA 3.980 3.980 4.163 -0.183 RESID 466 (S): CA 59.069 59.069 60.429 -1.360 RESID 466 (S): CB 61.339 61.339 62.904 -1.565 RESID 466 (S): H 8.172 8.172 8.384 -0.212 RESID 467 (I): N 120.858 120.858 122.323 -1.465 RESID 467 (I): HA 4.490 4.490 4.679 -0.189 RESID 467 (I): C 174.523 174.523 173.719 0.804 RESID 467 (I): CA 58.472 58.472 58.708 -0.236 RESID 467 (I): CB 40.000 40.000 38.005 1.995 RESID 467 (I): H 7.329 7.329 7.808 -0.479 RESID 468 (P): HA 4.620 4.620 4.659 -0.039 RESID 468 (P): CA 62.300 62.300 61.848 0.452 RESID 468 (P): CB 33.900 33.900 30.715 3.185 RESID 469 (P): HA 4.170 4.170 4.525 -0.355 RESID 469 (P): C 177.602 177.602 176.708 0.894 RESID 469 (P): CA 62.845 62.845 62.593 0.252 RESID 469 (P): CB 32.111 32.111 32.591 -0.480 RESID 470 (S): N 116.953 116.953 113.250 3.703 RESID 470 (S): HA 3.480 3.480 4.490 -1.010 RESID 470 (S): CA 63.331 63.331 58.839 4.492 RESID 470 (S): CB 61.937 61.937 62.828 -0.891 RESID 470 (S): H 8.554 8.554 8.482 0.072 RESID 471 (N): N 117.565 117.565 118.375 -0.810 RESID 471 (N): HA 4.373 4.373 4.976 -0.603 RESID 471 (N): CA 55.963 55.963 53.038 2.925 RESID 471 (N): CB 37.240 37.240 38.865 -1.625 RESID 471 (N): H 8.454 8.454 8.226 0.228 RESID 472 (Q): N 117.288 117.288 119.558 -2.270 RESID 472 (Q): HA 4.334 4.334 4.201 0.133 RESID 472 (Q): CA 56.604 56.604 56.665 -0.061 RESID 472 (Q): CB 30.011 30.011 28.692 1.319 RESID 472 (Q): H 7.607 7.607 8.086 -0.479 RESID 473 (R): N 117.974 117.974 118.551 -0.577 RESID 473 (R): HA 4.310 4.310 4.145 0.165 RESID 473 (R): C 175.951 175.951 175.050 0.901 RESID 473 (R): CA 57.516 57.516 56.625 0.891 RESID 473 (R): CB 30.657 30.657 28.985 1.672 RESID 473 (R): H 7.555 7.555 8.353 -0.798 RESID 474 (K): N 119.507 119.507 119.639 -0.132 RESID 474 (K): HA 4.200 4.200 4.482 -0.282 RESID 474 (K): CA 57.223 57.223 55.588 1.635 RESID 474 (K): CB 33.144 33.144 33.239 -0.095 RESID 474 (K): H 7.237 7.237 7.668 -0.431 RESID 475 (Q): N 123.134 123.134 122.081 1.053 RESID 475 (Q): HA 4.200 4.200 4.276 -0.076 RESID 475 (Q): CA 55.673 55.673 55.403 0.270 RESID 475 (Q): CB 30.034 30.034 29.576 0.458 RESID 475 (Q): H 7.995 7.995 8.163 -0.168 RESID 476 (L): N 123.446 123.446 125.304 -1.858 RESID 476 (L): HA 4.288 4.288 4.362 -0.074 RESID 476 (L): CA 55.235 55.235 55.159 0.076 RESID 476 (L): CB 42.233 42.233 41.492 0.741 RESID 476 (L): H 8.228 8.228 8.362 -0.134 RESID 477 (V): N 120.197 120.197 121.519 -1.322 RESID 477 (V): HA 4.050 4.050 4.439 -0.389 RESID 477 (V): CA 62.231 62.231 60.311 1.920 RESID 477 (V): CB 32.855 32.855 34.205 -1.350 RESID 477 (V): H 7.907 7.907 7.771 0.136 RESID 478 (A): N 127.433 127.433 127.186 0.247 RESID 478 (A): HA 4.250 4.250 4.581 -0.331 RESID 478 (A): C 177.335 177.335 177.264 0.071 RESID 478 (A): CA 52.857 52.857 52.322 0.535 RESID 478 (A): CB 19.404 19.404 19.059 0.345 RESID 478 (A): H 8.300 8.300 8.375 -0.075 RESID 479 (N): N 117.882 117.882 118.501 -0.619 RESID 479 (N): CA 53.454 53.454 55.118 -1.664 RESID 479 (N): CB 39.117 39.117 39.026 0.091 RESID 479 (N): H 8.347 8.347 8.438 -0.091 RESID 480 (S): N 116.158 116.158 114.046 2.112 RESID 480 (S): HA 4.440 4.440 4.335 0.105 RESID 480 (S): C 174.523 174.523 175.728 -1.205 RESID 480 (S): CA 58.812 58.812 60.395 -1.583 RESID 480 (S): CB 64.086 64.086 63.263 0.823 RESID 480 (S): H 8.254 8.254 8.307 -0.053 RESID 481 (S): N 117.671 117.671 115.909 1.762 RESID 481 (S): HA 4.449 4.449 4.341 0.108 RESID 481 (S): H 8.269 8.269 8.599 -0.330 RESID 483 (V): N 121.006 121.006 118.460 2.546 RESID 483 (V): HA 4.010 4.010 3.695 0.315 RESID 483 (V): C 176.130 176.130 175.602 0.528 RESID 483 (V): CA 63.131 63.131 65.229 -2.098 RESID 483 (V): CB 32.537 32.537 30.901 1.636 RESID 483 (V): H 8.000 8.000 7.648 0.352 RESID 484 (D): N 123.054 123.054 118.678 4.376 RESID 484 (D): HA 4.505 4.505 4.388 0.117 RESID 484 (D): CA 54.888 54.888 55.496 -0.608 RESID 484 (D): CB 41.269 41.269 38.991 2.278 RESID 484 (D): H 8.234 8.234 8.480 -0.246 RESID 485 (K): N 121.787 121.787 119.136 2.651 RESID 485 (K): HA 4.120 4.120 4.496 -0.376 RESID 485 (K): C 177.335 177.335 176.602 0.733 RESID 485 (K): CA 57.529 57.529 55.856 1.673 RESID 485 (K): CB 32.842 32.842 33.047 -0.205 RESID 485 (K): H 8.158 8.158 8.446 -0.288 RESID 486 (L): N 121.787 121.787 121.431 0.356 RESID 486 (L): HA 4.177 4.177 4.520 -0.343 RESID 486 (L): C 177.826 177.826 177.448 0.378 RESID 486 (L): CA 55.986 55.986 54.765 1.221 RESID 486 (L): CB 41.919 41.919 41.163 0.756 RESID 486 (L): H 8.081 8.081 7.916 0.165 RESID 487 (A): N 123.514 123.514 123.693 -0.179 RESID 487 (A): HA 4.134 4.134 4.196 -0.062 RESID 487 (A): C 178.540 178.540 178.866 -0.326 RESID 487 (A): CA 53.466 53.466 53.822 -0.356 RESID 487 (A): CB 18.807 18.807 18.611 0.196 RESID 487 (A): H 7.972 7.972 8.137 -0.165 RESID 488 (A): N 121.787 121.787 121.319 0.468 RESID 488 (A): H 8.004 8.004 8.445 -0.441 RESID 489 (A): N 121.702 121.702 121.591 0.111 RESID 489 (A): HA 4.171 4.171 3.794 0.377 RESID 489 (A): H 7.923 7.923 7.662 0.261 RESID 490 (L): N 119.946 119.946 119.569 0.377 RESID 490 (L): HA 4.190 4.190 3.939 0.251 RESID 490 (L): CA 55.651 55.651 57.548 -1.897 RESID 490 (L): CB 42.513 42.513 41.982 0.531 RESID 490 (L): H 7.907 7.907 7.870 0.037 RESID 491 (E): N 120.394 120.394 118.319 2.075 RESID 491 (E): HA 4.177 4.177 3.991 0.186 RESID 491 (E): CA 56.911 56.911 58.476 -1.565 RESID 491 (E): CB 30.330 30.330 28.615 1.715 RESID 491 (E): H 8.034 8.034 7.673 0.361 RESID 492 (H): N 119.148 119.148 116.700 2.448 RESID 492 (H): C 174.523 174.523 175.501 -0.978 RESID 492 (H): CA 56.283 56.283 57.437 -1.154 RESID 492 (H): H 8.158 8.158 7.628 0.530 N HA C CA CB H RESID 416 (S): 1.724 0.097 -1.184 -2.337 1.569 -0.022 RESID 417 (S): -1.568 0.064 ----- -0.816 0.228 1.035 RESID 418 (T): -0.614 -0.328 ----- 0.539 -0.385 -0.445 RESID 419 (A): 0.701 -0.125 1.575 0.576 0.348 0.407 RESID 420 (I): 1.333 -0.361 -0.106 4.404 1.347 0.674 RESID 422 (A): -1.027 -0.358 1.756 1.789 -1.231 0.011 RESID 423 (L): 0.029 0.152 -0.404 0.271 0.430 0.106 RESID 424 (V): 4.002 -0.394 -0.488 2.752 0.549 0.861 RESID 425 (K): -2.733 -0.528 ----- 1.716 0.366 0.425 RESID 426 (K): -1.845 -0.085 0.098 -0.179 0.948 0.211 RESID 427 (L): 4.105 -0.237 1.717 1.229 0.489 1.033 RESID 428 (I): 2.176 -0.609 0.541 3.161 -0.501 0.191 RESID 429 (A): -2.966 -0.000 ----- -0.044 -0.356 0.123 RESID 430 (A): -2.381 -0.097 1.889 0.042 0.734 -0.772 RESID 431 (E): 0.942 -0.304 -0.004 0.389 -2.130 -0.265 RESID 432 (N): -0.214 -0.250 1.174 0.540 -0.260 -0.007 RESID 433 (P): ----- -0.212 ----- 1.260 0.161 ----- RESID 434 (A): -6.472 0.249 -0.892 -1.618 0.850 -0.076 RESID 435 (K): -0.523 0.045 -3.649 -3.190 2.322 -0.728 RESID 436 (P): ----- -0.472 0.715 0.655 -0.424 ----- RESID 437 (L): -0.336 -0.243 ----- 0.311 0.965 0.308 RESID 438 (S): 3.256 0.181 -0.909 -2.104 1.105 0.065 RESID 439 (D): 4.198 0.101 4.730 2.151 -1.940 0.104 RESID 441 (K): 4.128 0.001 0.577 -0.131 -0.638 -0.105 RESID 442 (L): 3.375 -0.081 -0.887 1.171 2.453 0.536 RESID 443 (T): 3.577 -0.302 ----- 3.393 -0.874 0.110 RESID 444 (S): -0.040 0.219 ----- 0.219 0.169 0.256 RESID 445 (L): 3.805 -0.031 1.923 0.921 0.156 1.188 RESID 446 (L): 2.254 -0.360 1.281 2.626 -2.076 0.741 RESID 447 (S): 1.478 -0.136 ----- 0.966 -0.258 0.015 RESID 448 (E): 2.154 -0.034 0.070 0.483 0.174 -0.130 RESID 449 (Q): -0.188 -0.074 -1.879 -0.983 -1.796 -0.286 RESID 450 (G): 0.188 ----- -0.827 0.588 ----- 0.146 RESID 451 (I): -1.343 0.082 ----- -1.980 -0.097 -0.129 RESID 452 (M): 5.846 -0.317 ----- ----- ----- 0.391 RESID 453 (V): 2.787 0.128 -3.372 -3.731 3.585 0.447 RESID 454 (A): -0.322 0.354 -0.970 -3.834 2.117 -0.311 RESID 455 (R): 5.353 0.105 ----- 0.095 -0.384 0.391 RESID 456 (R): -1.511 -0.250 -0.527 0.442 0.212 0.801 RESID 457 (T): 0.254 -0.165 ----- -2.099 -0.416 -1.292 RESID 458 (V): 2.284 -0.385 -0.245 1.887 -0.293 -0.300 RESID 459 (A): -0.176 -0.063 ----- 0.692 0.101 0.483 RESID 460 (K): -2.359 0.054 1.299 0.452 -0.138 -0.412 RESID 461 (Y): 3.129 -0.003 1.884 0.765 -0.112 0.290 RESID 462 (R): 1.844 -0.203 -0.069 2.115 -1.137 1.039 RESID 463 (E): 1.123 -0.103 3.524 0.940 -0.701 0.802 RESID 464 (S): 4.580 -0.288 ----- 3.970 -0.555 0.765 RESID 465 (L): 3.904 0.089 ----- -1.880 1.770 -0.091 RESID 466 (S): 1.618 -0.183 ----- -1.360 -1.565 -0.212 RESID 467 (I): -1.465 -0.189 0.804 -0.236 1.995 -0.479 RESID 468 (P): ----- -0.039 ----- 0.452 3.185 ----- RESID 469 (P): ----- -0.355 0.894 0.252 -0.480 ----- RESID 470 (S): 3.703 -1.010 ----- 4.492 -0.891 0.072 RESID 471 (N): -0.810 -0.603 ----- 2.925 -1.625 0.228 RESID 472 (Q): -2.270 0.133 ----- -0.061 1.319 -0.479 RESID 473 (R): -0.577 0.165 0.901 0.891 1.672 -0.798 RESID 474 (K): -0.132 -0.282 ----- 1.635 -0.095 -0.431 RESID 475 (Q): 1.053 -0.076 ----- 0.270 0.458 -0.168 RESID 476 (L): -1.858 -0.074 ----- 0.076 0.741 -0.134 RESID 477 (V): -1.322 -0.389 ----- 1.920 -1.350 0.136 RESID 478 (A): 0.247 -0.331 0.071 0.535 0.345 -0.075 RESID 479 (N): -0.619 ----- ----- -1.664 0.091 -0.091 RESID 480 (S): 2.112 0.105 -1.205 -1.583 0.823 -0.053 RESID 481 (S): 1.762 0.108 ----- ----- ----- -0.330 RESID 483 (V): 2.546 0.315 0.528 -2.098 1.636 0.352 RESID 484 (D): 4.376 0.117 ----- -0.608 2.278 -0.246 RESID 485 (K): 2.651 -0.376 0.733 1.673 -0.205 -0.288 RESID 486 (L): 0.356 -0.343 0.378 1.221 0.756 0.165 RESID 487 (A): -0.179 -0.062 -0.326 -0.356 0.196 -0.165 RESID 488 (A): 0.468 ----- ----- ----- ----- -0.441 RESID 489 (A): 0.111 0.377 ----- ----- ----- 0.261 RESID 490 (L): 0.377 0.251 ----- -1.897 0.531 0.037 RESID 491 (E): 2.075 0.186 ----- -1.565 1.715 0.361 RESID 492 (H): 2.448 ----- -0.978 -1.154 ----- 0.530 DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 71 Average Difference: -0.951 +/- 2.313 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 73 Average Difference: 0.109 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 1.540 ppm Count: 43 Average Difference: -0.204 +/- 1.544 ppm DATA CS_STAT_INFO CA RMS: 1.788 ppm Count: 71 Average Difference: -0.300 +/- 1.775 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 69 Average Difference: -0.265 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 71 Average Difference: -0.091 +/- 0.472 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 123.313 3.166 RESID 415 (A): HA 4.280 4.280 4.333 -0.053 RESID 415 (A): C 176.888 176.888 178.336 -1.448 RESID 415 (A): CA 52.211 52.211 53.801 -1.590 RESID 415 (A): CB 19.095 19.095 18.596 0.499 RESID 415 (A): H 8.534 8.534 8.390 0.144 RESID 416 (S): N 115.855 115.855 113.831 2.024 RESID 416 (S): HA 4.449 4.449 4.318 0.131 RESID 416 (S): C 174.791 174.791 176.304 -1.513 RESID 416 (S): CA 57.839 57.839 59.986 -2.147 RESID 416 (S): CB 64.723 64.723 63.166 1.558 RESID 416 (S): H 8.196 8.196 8.246 -0.050 RESID 417 (S): N 117.712 117.712 118.767 -1.055 RESID 417 (S): HA 4.245 4.245 4.240 0.005 RESID 417 (S): CA 60.659 60.659 60.865 -0.206 RESID 417 (S): CB 63.153 63.153 63.190 -0.037 RESID 417 (S): H 8.733 8.733 7.683 1.050 RESID 418 (T): N 117.253 117.253 116.215 1.038 RESID 418 (T): HA 3.832 3.832 4.228 -0.396 RESID 418 (T): CA 65.956 65.956 65.105 0.851 RESID 418 (T): CB 68.476 68.476 68.512 -0.036 RESID 418 (T): H 7.985 7.985 7.891 0.094 RESID 419 (A): N 125.391 125.391 124.870 0.521 RESID 419 (A): HA 4.100 4.100 4.150 -0.050 RESID 419 (A): C 180.414 180.414 179.276 1.138 RESID 419 (A): CA 55.026 55.026 54.676 0.350 RESID 419 (A): CB 18.460 18.460 18.056 0.404 RESID 419 (A): H 7.799 7.799 7.702 0.097 RESID 420 (I): N 119.148 119.148 117.524 1.624 RESID 420 (I): HA 3.353 3.353 3.918 -0.565 RESID 420 (I): C 177.112 177.112 176.652 0.460 RESID 420 (I): CA 65.961 65.961 61.637 4.324 RESID 420 (I): CB 37.564 37.564 36.343 1.222 RESID 420 (I): H 8.065 8.065 7.564 0.501 RESID 422 (A): N 117.860 117.860 120.647 -2.787 RESID 422 (A): HA 4.010 4.010 4.231 -0.221 RESID 422 (A): C 180.414 180.414 179.289 1.125 RESID 422 (A): CA 55.039 55.039 54.099 0.940 RESID 422 (A): CB 18.152 18.152 18.403 -0.251 RESID 422 (A): H 7.518 7.518 7.393 0.125 RESID 423 (L): N 120.710 120.710 120.348 0.362 RESID 423 (L): HA 4.090 4.090 3.901 0.189 RESID 423 (L): C 178.272 178.272 178.927 -0.655 RESID 423 (L): CA 57.842 57.842 57.580 0.263 RESID 423 (L): CB 42.225 42.225 41.664 0.561 RESID 423 (L): H 7.638 7.638 7.257 0.381 RESID 424 (V): N 119.444 119.444 115.908 3.536 RESID 424 (V): HA 3.310 3.310 3.684 -0.374 RESID 424 (V): C 176.665 176.665 177.016 -0.351 RESID 424 (V): CA 68.149 68.149 64.852 3.297 RESID 424 (V): CB 31.571 31.571 31.046 0.525 RESID 424 (V): H 8.308 8.308 7.580 0.728 RESID 425 (K): N 117.138 117.138 118.484 -1.346 RESID 425 (K): HA 3.600 3.600 4.089 -0.489 RESID 425 (K): CA 60.356 60.356 58.641 1.715 RESID 425 (K): CB 32.834 32.834 32.549 0.285 RESID 425 (K): H 7.774 7.774 7.611 0.163 RESID 426 (K): N 118.718 118.718 121.548 -2.830 RESID 426 (K): HA 3.940 3.940 4.002 -0.062 RESID 426 (K): C 179.209 179.209 178.822 0.387 RESID 426 (K): CA 59.404 59.404 59.477 -0.073 RESID 426 (K): CB 33.143 33.143 32.164 0.979 RESID 426 (K): H 7.780 7.780 7.633 0.147 RESID 427 (L): N 120.081 120.081 116.792 3.289 RESID 427 (L): HA 3.930 3.930 4.087 -0.157 RESID 427 (L): C 179.700 179.700 178.032 1.668 RESID 427 (L): CA 57.994 57.994 56.987 1.007 RESID 427 (L): CB 41.907 41.907 41.280 0.627 RESID 427 (L): H 8.517 8.517 7.487 1.030 RESID 428 (I): N 118.014 118.014 114.550 3.464 RESID 428 (I): HA 3.598 3.598 4.137 -0.539 RESID 428 (I): C 178.540 178.540 177.250 1.290 RESID 428 (I): CA 65.640 65.640 61.485 4.155 RESID 428 (I): CB 37.853 37.853 38.299 -0.446 RESID 428 (I): H 7.848 7.848 8.161 -0.313 RESID 429 (A): N 120.797 120.797 123.921 -3.124 RESID 429 (A): HA 4.065 4.065 4.146 -0.081 RESID 429 (A): CA 54.722 54.722 54.108 0.614 RESID 429 (A): CB 18.166 18.166 18.859 -0.693 RESID 429 (A): H 8.138 8.138 7.979 0.159 RESID 430 (A): N 117.269 117.269 120.358 -3.089 RESID 430 (A): HA 4.412 4.412 4.640 -0.228 RESID 430 (A): C 177.335 177.335 175.770 1.565 RESID 430 (A): CA 51.588 51.588 51.899 -0.311 RESID 430 (A): CB 19.709 19.709 19.603 0.106 RESID 430 (A): H 7.017 7.017 7.675 -0.658 RESID 431 (E): N 120.710 120.710 118.557 2.153 RESID 431 (E): HA 4.200 4.200 4.553 -0.353 RESID 431 (E): C 174.791 174.791 174.351 0.440 RESID 431 (E): CA 55.648 55.648 55.291 0.357 RESID 431 (E): CB 29.409 29.409 32.118 -2.709 RESID 431 (E): H 7.406 7.406 7.645 -0.239 RESID 432 (N): N 121.962 121.962 120.542 1.420 RESID 432 (N): HA 4.795 4.795 4.968 -0.173 RESID 432 (N): C 175.460 175.460 174.378 1.082 RESID 432 (N): CA 50.348 50.348 50.469 -0.121 RESID 432 (N): CB 39.082 39.082 38.994 0.088 RESID 432 (N): H 8.847 8.847 8.616 0.231 RESID 433 (P): HA 4.260 4.260 4.604 -0.344 RESID 433 (P): CA 64.873 64.873 63.622 1.251 RESID 433 (P): CB 31.635 31.635 31.739 -0.104 RESID 434 (A): N 116.670 116.670 122.617 -5.947 RESID 434 (A): HA 4.320 4.320 4.089 0.231 RESID 434 (A): C 178.093 178.093 178.732 -0.639 RESID 434 (A): CA 52.857 52.857 54.406 -1.549 RESID 434 (A): CB 19.404 19.404 18.673 0.731 RESID 434 (A): H 7.772 7.772 8.182 -0.410 RESID 435 (K): N 118.105 118.105 118.931 -0.826 RESID 435 (K): HA 4.495 4.495 4.350 0.145 RESID 435 (K): C 171.712 171.712 175.145 -3.433 RESID 435 (K): CA 53.766 53.766 56.858 -3.092 RESID 435 (K): CB 33.741 33.741 31.461 2.280 RESID 435 (K): H 7.876 7.876 8.724 -0.848 RESID 436 (P): HA 3.980 3.980 4.392 -0.412 RESID 436 (P): C 176.665 176.665 175.610 1.055 RESID 436 (P): CA 63.156 63.156 63.268 -0.112 RESID 436 (P): CB 31.754 31.754 32.340 -0.587 RESID 437 (L): N 120.081 120.081 113.103 6.978 RESID 437 (L): HA 4.173 4.173 4.764 -0.591 RESID 437 (L): CA 54.732 54.732 54.989 -0.258 RESID 437 (L): CB 43.148 43.148 42.372 0.776 RESID 437 (L): H 8.475 8.475 8.170 0.305 RESID 438 (S): N 122.890 122.890 115.459 7.431 RESID 438 (S): HA 4.464 4.464 4.791 -0.327 RESID 438 (S): C 174.077 174.077 174.214 -0.137 RESID 438 (S): CA 57.232 57.232 57.284 -0.052 RESID 438 (S): CB 64.735 64.735 65.832 -1.097 RESID 438 (S): H 8.737 8.737 7.699 1.038 RESID 439 (D): N 122.516 122.516 121.156 1.360 RESID 439 (D): HA 4.519 4.519 4.830 -0.311 RESID 439 (D): C 179.923 179.923 176.625 3.298 RESID 439 (D): CA 58.233 58.233 53.943 4.290 RESID 439 (D): CB 38.783 38.783 40.470 -1.687 RESID 439 (D): H 9.080 9.080 8.684 0.396 RESID 441 (K): N 126.646 126.646 121.033 5.613 RESID 441 (K): HA 4.193 4.193 4.074 0.119 RESID 441 (K): C 178.986 178.986 178.532 0.454 RESID 441 (K): CA 58.472 58.472 59.046 -0.574 RESID 441 (K): CB 31.590 31.590 31.798 -0.208 RESID 441 (K): H 8.190 8.190 8.102 0.088 RESID 442 (L): N 119.597 119.597 117.986 1.611 RESID 442 (L): HA 3.932 3.932 4.130 -0.198 RESID 442 (L): C 178.049 178.049 179.350 -1.301 RESID 442 (L): CA 59.092 59.092 58.211 0.881 RESID 442 (L): CB 43.453 43.453 41.280 2.173 RESID 442 (L): H 8.736 8.736 8.555 0.181 RESID 443 (T): N 114.306 114.306 108.862 5.444 RESID 443 (T): HA 3.684 3.684 4.137 -0.453 RESID 443 (T): CA 68.464 68.464 64.949 3.515 RESID 443 (T): CB 67.736 67.736 68.476 -0.740 RESID 443 (T): H 7.872 7.872 8.527 -0.655 RESID 444 (S): N 119.011 119.011 116.399 2.612 RESID 444 (S): HA 4.304 4.304 4.307 -0.003 RESID 444 (S): CA 61.908 61.908 60.262 1.646 RESID 444 (S): CB 63.000 63.000 63.797 -0.797 RESID 444 (S): H 7.807 7.807 7.629 0.178 RESID 445 (L): N 124.290 124.290 122.721 1.569 RESID 445 (L): HA 4.065 4.065 3.997 0.068 RESID 445 (L): C 180.637 180.637 179.331 1.306 RESID 445 (L): CA 58.472 58.472 58.089 0.383 RESID 445 (L): CB 42.223 42.223 42.212 0.011 RESID 445 (L): H 8.691 8.691 8.587 0.104 RESID 446 (L): N 120.394 120.394 116.710 3.684 RESID 446 (L): HA 3.880 3.880 4.311 -0.431 RESID 446 (L): C 179.477 179.477 177.795 1.682 RESID 446 (L): CA 59.087 59.087 57.124 1.963 RESID 446 (L): CB 40.027 40.027 41.731 -1.704 RESID 446 (L): H 8.316 8.316 7.668 0.648 RESID 447 (S): N 117.100 117.100 111.946 5.154 RESID 447 (S): HA 4.150 4.150 4.594 -0.444 RESID 447 (S): CA 61.907 61.907 59.331 2.576 RESID 447 (S): CB 62.534 62.534 63.290 -0.756 RESID 447 (S): H 7.940 7.940 7.392 0.548 RESID 448 (E): N 122.587 122.587 120.523 2.064 RESID 448 (E): HA 4.100 4.100 4.184 -0.084 RESID 448 (E): C 177.602 177.602 177.654 -0.052 RESID 448 (E): CA 59.096 59.096 58.263 0.833 RESID 448 (E): CB 29.679 29.679 29.748 -0.069 RESID 448 (E): H 7.826 7.826 8.014 -0.188 RESID 449 (Q): N 115.407 115.407 116.126 -0.719 RESID 449 (Q): HA 4.451 4.451 4.499 -0.048 RESID 449 (Q): C 175.460 175.460 177.178 -1.718 RESID 449 (Q): CA 55.032 55.032 56.313 -1.281 RESID 449 (Q): CB 28.962 28.962 30.382 -1.420 RESID 449 (Q): H 7.407 7.407 7.851 -0.444 RESID 450 (G): N 106.806 106.806 105.921 0.885 RESID 450 (G): C 173.586 173.586 174.299 -0.713 RESID 450 (G): CA 45.657 45.657 45.068 0.589 RESID 450 (G): H 7.827 7.827 7.648 0.179 RESID 451 (I): N 122.265 122.265 123.379 -1.114 RESID 451 (I): HA 4.050 4.050 4.282 -0.232 RESID 451 (I): CA 60.353 60.353 60.670 -0.317 RESID 451 (I): CB 38.475 38.475 38.569 -0.094 RESID 451 (I): H 7.752 7.752 7.950 -0.198 RESID 452 (M): N 127.584 127.584 119.870 7.714 RESID 452 (M): HA 4.499 4.499 4.764 -0.265 RESID 452 (M): H 8.550 8.550 8.311 0.239 RESID 453 (V): N 121.175 121.175 115.184 5.991 RESID 453 (V): HA 4.520 4.520 4.260 0.260 RESID 453 (V): C 173.363 173.363 176.779 -3.416 RESID 453 (V): CA 59.408 59.408 62.780 -3.372 RESID 453 (V): CB 35.662 35.662 32.292 3.370 RESID 453 (V): H 8.273 8.273 8.022 0.251 RESID 454 (A): N 123.836 123.836 124.665 -0.829 RESID 454 (A): HA 4.450 4.450 4.032 0.418 RESID 454 (A): C 178.763 178.763 179.893 -1.130 RESID 454 (A): CA 51.289 51.289 55.146 -3.857 RESID 454 (A): CB 20.024 20.024 18.180 1.844 RESID 454 (A): H 8.095 8.095 8.376 -0.281 RESID 455 (R): N 124.309 124.309 119.065 5.244 RESID 455 (R): HA 4.100 4.100 4.049 0.051 RESID 455 (R): CA 60.025 60.025 60.210 -0.185 RESID 455 (R): CB 29.712 29.712 29.988 -0.276 RESID 455 (R): H 8.908 8.908 8.539 0.369 RESID 456 (R): N 115.733 115.733 117.503 -1.770 RESID 456 (R): HA 4.090 4.090 4.364 -0.274 RESID 456 (R): C 178.049 178.049 178.694 -0.645 RESID 456 (R): CA 58.773 58.773 58.315 0.458 RESID 456 (R): CB 29.410 29.410 29.132 0.278 RESID 456 (R): H 8.606 8.606 7.859 0.747 RESID 457 (T): N 118.198 118.198 117.752 0.446 RESID 457 (T): HA 3.810 3.810 4.117 -0.307 RESID 457 (T): CA 65.672 65.672 67.206 -1.534 RESID 457 (T): CB 68.433 68.433 68.616 -0.183 RESID 457 (T): H 7.268 7.268 8.608 -1.340 RESID 458 (V): N 123.230 123.230 120.781 2.449 RESID 458 (V): HA 3.380 3.380 3.681 -0.301 RESID 458 (V): C 177.335 177.335 177.789 -0.454 RESID 458 (V): CA 68.463 68.463 66.909 1.554 RESID 458 (V): CB 30.993 30.993 31.202 -0.209 RESID 458 (V): H 7.755 7.755 7.946 -0.191 RESID 459 (A): N 121.126 121.126 121.290 -0.164 RESID 459 (A): HA 3.900 3.900 3.954 -0.054 RESID 459 (A): CA 55.963 55.963 55.332 0.631 RESID 459 (A): CB 18.454 18.454 17.968 0.486 RESID 459 (A): H 8.138 8.138 7.747 0.391 RESID 460 (K): N 117.101 117.101 118.776 -1.675 RESID 460 (K): HA 4.020 4.020 3.965 0.055 RESID 460 (K): C 180.637 180.637 179.240 1.397 RESID 460 (K): CA 59.393 59.393 58.909 0.484 RESID 460 (K): CB 31.892 31.892 31.924 -0.032 RESID 460 (K): H 7.395 7.395 7.699 -0.304 RESID 461 (Y): N 120.077 120.077 117.251 2.826 RESID 461 (Y): HA 4.380 4.380 4.421 -0.041 RESID 461 (Y): C 179.477 179.477 178.077 1.400 RESID 461 (Y): CA 61.281 61.281 60.414 0.867 RESID 461 (Y): CB 37.847 37.847 38.063 -0.216 RESID 461 (Y): H 8.377 8.377 7.582 0.795 RESID 462 (R): N 122.298 122.298 121.580 0.718 RESID 462 (R): HA 3.775 3.775 3.926 -0.151 RESID 462 (R): C 178.763 178.763 178.648 0.115 RESID 462 (R): CA 61.578 61.578 59.836 1.742 RESID 462 (R): CB 28.842 28.842 29.775 -0.933 RESID 462 (R): H 9.036 9.036 8.667 0.369 RESID 463 (E): N 119.258 119.258 118.972 0.286 RESID 463 (E): HA 4.012 4.012 4.127 -0.115 RESID 463 (E): C 181.351 181.351 177.284 4.067 RESID 463 (E): CA 59.702 59.702 58.722 0.980 RESID 463 (E): CB 29.092 29.092 29.920 -0.828 RESID 463 (E): H 8.769 8.769 7.821 0.948 RESID 464 (S): N 117.990 117.990 112.233 5.757 RESID 464 (S): HA 4.380 4.380 4.651 -0.271 RESID 464 (S): CA 61.459 61.459 57.498 3.961 RESID 464 (S): CB 62.844 62.844 63.712 -0.868 RESID 464 (S): H 8.369 8.369 7.863 0.506 RESID 465 (L): N 123.666 123.666 120.528 3.138 RESID 465 (L): HA 4.370 4.370 4.285 0.085 RESID 465 (L): CA 55.030 55.030 56.603 -1.573 RESID 465 (L): CB 43.782 43.782 42.163 1.619 RESID 465 (L): H 7.376 7.376 7.435 -0.059 RESID 466 (S): N 112.635 112.635 112.386 0.249 RESID 466 (S): HA 3.980 3.980 4.160 -0.180 RESID 466 (S): CA 59.069 59.069 58.475 0.594 RESID 466 (S): CB 61.339 61.339 62.715 -1.376 RESID 466 (S): H 8.172 8.172 8.298 -0.126 RESID 467 (I): N 120.858 120.858 121.690 -0.832 RESID 467 (I): HA 4.490 4.490 4.219 0.271 RESID 467 (I): C 174.523 174.523 174.710 -0.187 RESID 467 (I): CA 58.472 58.472 59.026 -0.554 RESID 467 (I): CB 40.000 40.000 38.852 1.148 RESID 467 (I): H 7.329 7.329 7.898 -0.569 RESID 468 (P): HA 4.620 4.620 4.748 -0.128 RESID 468 (P): CA 62.300 62.300 61.608 0.692 RESID 468 (P): CB 33.900 33.900 31.153 2.747 RESID 469 (P): HA 4.170 4.170 4.417 -0.247 RESID 469 (P): C 177.602 177.602 176.911 0.691 RESID 469 (P): CA 62.845 62.845 63.068 -0.223 RESID 469 (P): CB 32.111 32.111 32.036 0.075 RESID 470 (S): N 116.953 116.953 112.714 4.239 RESID 470 (S): HA 3.480 3.480 4.068 -0.588 RESID 470 (S): CA 63.331 63.331 60.098 3.233 RESID 470 (S): CB 61.937 61.937 62.810 -0.873 RESID 470 (S): H 8.554 8.554 8.625 -0.071 RESID 471 (N): N 117.565 117.565 116.654 0.911 RESID 471 (N): HA 4.373 4.373 4.882 -0.509 RESID 471 (N): CA 55.963 55.963 53.503 2.460 RESID 471 (N): CB 37.240 37.240 39.644 -2.404 RESID 471 (N): H 8.454 8.454 8.223 0.231 RESID 472 (Q): N 117.288 117.288 119.416 -2.128 RESID 472 (Q): HA 4.334 4.334 4.403 -0.069 RESID 472 (Q): CA 56.604 56.604 56.074 0.530 RESID 472 (Q): CB 30.011 30.011 29.045 0.966 RESID 472 (Q): H 7.607 7.607 8.149 -0.542 RESID 473 (R): N 117.974 117.974 119.629 -1.655 RESID 473 (R): HA 4.310 4.310 4.118 0.192 RESID 473 (R): C 175.951 175.951 174.408 1.543 RESID 473 (R): CA 57.516 57.516 57.303 0.213 RESID 473 (R): CB 30.657 30.657 29.280 1.377 RESID 473 (R): H 7.555 7.555 8.289 -0.734 RESID 474 (K): N 119.507 119.507 118.172 1.335 RESID 474 (K): HA 4.200 4.200 4.441 -0.241 RESID 474 (K): CA 57.223 57.223 55.821 1.403 RESID 474 (K): CB 33.144 33.144 33.973 -0.829 RESID 474 (K): H 7.237 7.237 7.799 -0.562 RESID 475 (Q): N 123.134 123.134 117.829 5.305 RESID 475 (Q): HA 4.200 4.200 4.548 -0.348 RESID 475 (Q): CA 55.673 55.673 55.342 0.331 RESID 475 (Q): CB 30.034 30.034 30.485 -0.451 RESID 475 (Q): H 7.995 7.995 8.273 -0.278 RESID 476 (L): N 123.446 123.446 123.853 -0.407 RESID 476 (L): HA 4.288 4.288 4.313 -0.025 RESID 476 (L): CA 55.235 55.235 54.740 0.495 RESID 476 (L): CB 42.233 42.233 40.979 1.254 RESID 476 (L): H 8.228 8.228 8.434 -0.206 RESID 477 (V): N 120.197 120.197 121.288 -1.091 RESID 477 (V): HA 4.050 4.050 4.268 -0.218 RESID 477 (V): CA 62.231 62.231 60.944 1.288 RESID 477 (V): CB 32.855 32.855 32.721 0.134 RESID 477 (V): H 7.907 7.907 7.707 0.200 RESID 478 (A): N 127.433 127.433 126.950 0.483 RESID 478 (A): HA 4.250 4.250 4.665 -0.415 RESID 478 (A): C 177.335 177.335 176.605 0.730 RESID 478 (A): CA 52.857 52.857 52.049 0.808 RESID 478 (A): CB 19.404 19.404 18.877 0.527 RESID 478 (A): H 8.300 8.300 8.432 -0.132 RESID 479 (N): N 117.882 117.882 118.173 -0.291 RESID 479 (N): CA 53.454 53.454 54.181 -0.727 RESID 479 (N): CB 39.117 39.117 38.634 0.483 RESID 479 (N): H 8.347 8.347 8.281 0.066 RESID 480 (S): N 116.158 116.158 117.378 -1.220 RESID 480 (S): HA 4.440 4.440 4.272 0.168 RESID 480 (S): C 174.523 174.523 175.523 -1.000 RESID 480 (S): CA 58.812 58.812 60.850 -2.038 RESID 480 (S): CB 64.086 64.086 62.802 1.284 RESID 480 (S): H 8.254 8.254 8.372 -0.118 RESID 481 (S): N 117.671 117.671 117.157 0.514 RESID 481 (S): HA 4.449 4.449 4.143 0.306 RESID 481 (S): H 8.269 8.269 8.428 -0.159 RESID 483 (V): N 121.006 121.006 121.790 -0.784 RESID 483 (V): HA 4.010 4.010 3.911 0.099 RESID 483 (V): C 176.130 176.130 175.749 0.381 RESID 483 (V): CA 63.131 63.131 63.389 -0.258 RESID 483 (V): CB 32.537 32.537 31.567 0.970 RESID 483 (V): H 8.000 8.000 7.108 0.892 RESID 484 (D): N 123.054 123.054 122.393 0.661 RESID 484 (D): HA 4.505 4.505 4.279 0.226 RESID 484 (D): CA 54.888 54.888 55.232 -0.344 RESID 484 (D): CB 41.269 41.269 39.383 1.886 RESID 484 (D): H 8.234 8.234 8.667 -0.433 RESID 485 (K): N 121.787 121.787 118.686 3.101 RESID 485 (K): HA 4.120 4.120 4.495 -0.375 RESID 485 (K): C 177.335 177.335 176.876 0.459 RESID 485 (K): CA 57.529 57.529 56.084 1.445 RESID 485 (K): CB 32.842 32.842 33.399 -0.557 RESID 485 (K): H 8.158 8.158 8.058 0.100 RESID 486 (L): N 121.787 121.787 119.264 2.523 RESID 486 (L): HA 4.177 4.177 4.748 -0.571 RESID 486 (L): C 177.826 177.826 177.353 0.473 RESID 486 (L): CA 55.986 55.986 54.893 1.093 RESID 486 (L): CB 41.919 41.919 41.821 0.098 RESID 486 (L): H 8.081 8.081 8.382 -0.301 RESID 487 (A): N 123.514 123.514 123.375 0.139 RESID 487 (A): HA 4.134 4.134 4.242 -0.108 RESID 487 (A): C 178.540 178.540 178.995 -0.455 RESID 487 (A): CA 53.466 53.466 53.175 0.291 RESID 487 (A): CB 18.807 18.807 18.659 0.148 RESID 487 (A): H 7.972 7.972 8.042 -0.070 RESID 488 (A): N 121.787 121.787 121.183 0.604 RESID 488 (A): H 8.004 8.004 8.342 -0.338 RESID 489 (A): N 121.702 121.702 120.146 1.556 RESID 489 (A): HA 4.171 4.171 4.092 0.079 RESID 489 (A): H 7.923 7.923 7.859 0.063 RESID 490 (L): N 119.946 119.946 118.991 0.955 RESID 490 (L): HA 4.190 4.190 4.117 0.073 RESID 490 (L): CA 55.651 55.651 57.433 -1.782 RESID 490 (L): CB 42.513 42.513 42.008 0.505 RESID 490 (L): H 7.907 7.907 7.697 0.210 RESID 491 (E): N 120.394 120.394 116.845 3.549 RESID 491 (E): HA 4.177 4.177 4.062 0.115 RESID 491 (E): CA 56.911 56.911 57.622 -0.711 RESID 491 (E): CB 30.330 30.330 29.971 0.359 RESID 491 (E): H 8.034 8.034 7.635 0.399 RESID 492 (H): N 119.148 119.148 115.100 4.048 RESID 492 (H): C 174.523 174.523 174.609 -0.086 RESID 492 (H): CA 56.283 56.283 57.214 -0.931 RESID 492 (H): H 8.158 8.158 7.546 0.612 N HA C CA CB H RESID 416 (S): 2.024 0.131 -1.513 -2.147 1.558 -0.050 RESID 417 (S): -1.055 0.005 ----- -0.206 -0.037 1.050 RESID 418 (T): 1.038 -0.396 ----- 0.851 -0.036 0.094 RESID 419 (A): 0.521 -0.050 1.138 0.350 0.404 0.097 RESID 420 (I): 1.624 -0.565 0.460 4.324 1.222 0.501 RESID 422 (A): -2.787 -0.221 1.125 0.940 -0.251 0.125 RESID 423 (L): 0.362 0.189 -0.655 0.263 0.561 0.381 RESID 424 (V): 3.536 -0.374 -0.351 3.297 0.525 0.728 RESID 425 (K): -1.346 -0.489 ----- 1.715 0.285 0.163 RESID 426 (K): -2.830 -0.062 0.387 -0.073 0.979 0.147 RESID 427 (L): 3.289 -0.157 1.668 1.007 0.627 1.030 RESID 428 (I): 3.464 -0.539 1.290 4.155 -0.446 -0.313 RESID 429 (A): -3.124 -0.081 ----- 0.614 -0.693 0.159 RESID 430 (A): -3.089 -0.228 1.565 -0.311 0.106 -0.658 RESID 431 (E): 2.153 -0.353 0.440 0.357 -2.709 -0.239 RESID 432 (N): 1.420 -0.173 1.082 -0.121 0.088 0.231 RESID 433 (P): ----- -0.344 ----- 1.251 -0.104 ----- RESID 434 (A): -5.947 0.231 -0.639 -1.549 0.731 -0.410 RESID 435 (K): -0.826 0.145 -3.433 -3.092 2.280 -0.848 RESID 436 (P): ----- -0.412 1.055 -0.112 -0.587 ----- RESID 437 (L): 6.978 -0.591 ----- -0.258 0.776 0.305 RESID 438 (S): 7.431 -0.327 -0.137 -0.052 -1.097 1.038 RESID 439 (D): 1.360 -0.311 3.298 4.290 -1.687 0.396 RESID 441 (K): 5.613 0.119 0.454 -0.574 -0.208 0.088 RESID 442 (L): 1.611 -0.198 -1.301 0.881 2.173 0.181 RESID 443 (T): 5.444 -0.453 ----- 3.515 -0.740 -0.655 RESID 444 (S): 2.612 -0.003 ----- 1.646 -0.797 0.178 RESID 445 (L): 1.569 0.068 1.306 0.383 0.011 0.104 RESID 446 (L): 3.684 -0.431 1.682 1.963 -1.704 0.648 RESID 447 (S): 5.154 -0.444 ----- 2.576 -0.756 0.548 RESID 448 (E): 2.064 -0.084 -0.052 0.833 -0.069 -0.188 RESID 449 (Q): -0.719 -0.048 -1.718 -1.281 -1.420 -0.444 RESID 450 (G): 0.885 ----- -0.713 0.589 ----- 0.179 RESID 451 (I): -1.114 -0.232 ----- -0.317 -0.094 -0.198 RESID 452 (M): 7.714 -0.265 ----- ----- ----- 0.239 RESID 453 (V): 5.991 0.260 -3.416 -3.372 3.370 0.251 RESID 454 (A): -0.829 0.418 -1.130 -3.857 1.844 -0.281 RESID 455 (R): 5.244 0.051 ----- -0.185 -0.276 0.369 RESID 456 (R): -1.770 -0.274 -0.645 0.458 0.278 0.747 RESID 457 (T): 0.446 -0.307 ----- -1.534 -0.183 -1.340 RESID 458 (V): 2.449 -0.301 -0.454 1.554 -0.209 -0.191 RESID 459 (A): -0.164 -0.054 ----- 0.631 0.486 0.391 RESID 460 (K): -1.675 0.055 1.397 0.484 -0.032 -0.304 RESID 461 (Y): 2.826 -0.041 1.400 0.867 -0.216 0.795 RESID 462 (R): 0.718 -0.151 0.115 1.742 -0.933 0.369 RESID 463 (E): 0.286 -0.115 4.067 0.980 -0.828 0.948 RESID 464 (S): 5.757 -0.271 ----- 3.961 -0.868 0.506 RESID 465 (L): 3.138 0.085 ----- -1.573 1.619 -0.059 RESID 466 (S): 0.249 -0.180 ----- 0.594 -1.376 -0.126 RESID 467 (I): -0.832 0.271 -0.187 -0.554 1.148 -0.569 RESID 468 (P): ----- -0.128 ----- 0.692 2.747 ----- RESID 469 (P): ----- -0.247 0.691 -0.223 0.075 ----- RESID 470 (S): 4.239 -0.588 ----- 3.233 -0.873 -0.071 RESID 471 (N): 0.911 -0.509 ----- 2.460 -2.404 0.231 RESID 472 (Q): -2.128 -0.069 ----- 0.530 0.966 -0.542 RESID 473 (R): -1.655 0.192 1.543 0.213 1.377 -0.734 RESID 474 (K): 1.335 -0.241 ----- 1.403 -0.829 -0.562 RESID 475 (Q): 5.305 -0.348 ----- 0.331 -0.451 -0.278 RESID 476 (L): -0.407 -0.025 ----- 0.495 1.254 -0.206 RESID 477 (V): -1.091 -0.218 ----- 1.288 0.134 0.200 RESID 478 (A): 0.483 -0.415 0.730 0.808 0.527 -0.132 RESID 479 (N): -0.291 ----- ----- -0.727 0.483 0.066 RESID 480 (S): -1.220 0.168 -1.000 -2.038 1.284 -0.118 RESID 481 (S): 0.514 0.306 ----- ----- ----- -0.159 RESID 483 (V): -0.784 0.099 0.381 -0.258 0.970 0.892 RESID 484 (D): 0.661 0.226 ----- -0.344 1.886 -0.433 RESID 485 (K): 3.101 -0.375 0.459 1.445 -0.557 0.100 RESID 486 (L): 2.523 -0.571 0.473 1.093 0.098 -0.301 RESID 487 (A): 0.139 -0.108 -0.455 0.291 0.148 -0.070 RESID 488 (A): 0.604 ----- ----- ----- ----- -0.338 RESID 489 (A): 1.556 0.079 ----- ----- ----- 0.063 RESID 490 (L): 0.955 0.073 ----- -1.782 0.505 0.210 RESID 491 (E): 3.549 0.115 ----- -0.711 0.359 0.399 RESID 492 (H): 4.048 ----- -0.086 -0.931 ----- 0.612 DATA CS_STAT_INFO N RMS: 3.042 ppm Count: 71 Average Difference: -1.353 +/- 2.744 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 73 Average Difference: 0.137 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 1.442 ppm Count: 43 Average Difference: -0.206 +/- 1.445 ppm DATA CS_STAT_INFO CA RMS: 1.729 ppm Count: 71 Average Difference: -0.445 +/- 1.683 ppm DATA CS_STAT_INFO CB RMS: 1.122 ppm Count: 69 Average Difference: -0.158 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 71 Average Difference: -0.072 +/- 0.474 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 128.056 -1.577 RESID 415 (A): HA 4.280 4.280 4.396 -0.116 RESID 415 (A): C 176.888 176.888 178.101 -1.213 RESID 415 (A): CA 52.211 52.211 53.450 -1.240 RESID 415 (A): CB 19.095 19.095 19.246 -0.151 RESID 415 (A): H 8.534 8.534 8.609 -0.075 RESID 416 (S): N 115.855 115.855 113.776 2.079 RESID 416 (S): HA 4.449 4.449 4.377 0.072 RESID 416 (S): C 174.791 174.791 176.233 -1.442 RESID 416 (S): CA 57.839 57.839 60.085 -2.246 RESID 416 (S): CB 64.723 64.723 63.265 1.458 RESID 416 (S): H 8.196 8.196 8.208 -0.012 RESID 417 (S): N 117.712 117.712 116.976 0.736 RESID 417 (S): HA 4.245 4.245 4.324 -0.079 RESID 417 (S): CA 60.659 60.659 60.889 -0.230 RESID 417 (S): CB 63.153 63.153 63.241 -0.088 RESID 417 (S): H 8.733 8.733 7.760 0.973 RESID 418 (T): N 117.253 117.253 117.325 -0.072 RESID 418 (T): HA 3.832 3.832 4.381 -0.549 RESID 418 (T): CA 65.956 65.956 64.243 1.713 RESID 418 (T): CB 68.476 68.476 68.921 -0.445 RESID 418 (T): H 7.985 7.985 7.680 0.305 RESID 419 (A): N 125.391 125.391 125.364 0.027 RESID 419 (A): HA 4.100 4.100 4.116 -0.016 RESID 419 (A): C 180.414 180.414 179.180 1.234 RESID 419 (A): CA 55.026 55.026 54.840 0.186 RESID 419 (A): CB 18.460 18.460 18.186 0.274 RESID 419 (A): H 7.799 7.799 7.452 0.347 RESID 420 (I): N 119.148 119.148 117.908 1.240 RESID 420 (I): HA 3.353 3.353 3.727 -0.374 RESID 420 (I): C 177.112 177.112 177.020 0.092 RESID 420 (I): CA 65.961 65.961 63.222 2.739 RESID 420 (I): CB 37.564 37.564 37.313 0.251 RESID 420 (I): H 8.065 8.065 7.456 0.609 RESID 422 (A): N 117.860 117.860 120.561 -2.701 RESID 422 (A): HA 4.010 4.010 4.301 -0.291 RESID 422 (A): C 180.414 180.414 179.417 0.997 RESID 422 (A): CA 55.039 55.039 53.801 1.238 RESID 422 (A): CB 18.152 18.152 18.840 -0.688 RESID 422 (A): H 7.518 7.518 7.510 0.008 RESID 423 (L): N 120.710 120.710 120.550 0.160 RESID 423 (L): HA 4.090 4.090 4.020 0.070 RESID 423 (L): C 178.272 178.272 179.268 -0.996 RESID 423 (L): CA 57.842 57.842 57.757 0.085 RESID 423 (L): CB 42.225 42.225 41.159 1.066 RESID 423 (L): H 7.638 7.638 7.214 0.424 RESID 424 (V): N 119.444 119.444 116.926 2.518 RESID 424 (V): HA 3.310 3.310 3.639 -0.329 RESID 424 (V): C 176.665 176.665 177.724 -1.059 RESID 424 (V): CA 68.149 68.149 65.933 2.216 RESID 424 (V): CB 31.571 31.571 30.620 0.950 RESID 424 (V): H 8.308 8.308 7.706 0.602 RESID 425 (K): N 117.138 117.138 119.518 -2.380 RESID 425 (K): HA 3.600 3.600 4.124 -0.524 RESID 425 (K): CA 60.356 60.356 58.469 1.887 RESID 425 (K): CB 32.834 32.834 32.258 0.576 RESID 425 (K): H 7.774 7.774 7.423 0.351 RESID 426 (K): N 118.718 118.718 120.857 -2.139 RESID 426 (K): HA 3.940 3.940 4.088 -0.148 RESID 426 (K): C 179.209 179.209 178.757 0.452 RESID 426 (K): CA 59.404 59.404 59.286 0.118 RESID 426 (K): CB 33.143 33.143 32.284 0.859 RESID 426 (K): H 7.780 7.780 7.611 0.169 RESID 427 (L): N 120.081 120.081 117.821 2.260 RESID 427 (L): HA 3.930 3.930 4.081 -0.151 RESID 427 (L): C 179.700 179.700 178.263 1.437 RESID 427 (L): CA 57.994 57.994 57.546 0.448 RESID 427 (L): CB 41.907 41.907 41.557 0.350 RESID 427 (L): H 8.517 8.517 7.437 1.080 RESID 428 (I): N 118.014 118.014 114.823 3.191 RESID 428 (I): HA 3.598 3.598 4.162 -0.564 RESID 428 (I): C 178.540 178.540 177.301 1.239 RESID 428 (I): CA 65.640 65.640 62.096 3.544 RESID 428 (I): CB 37.853 37.853 37.818 0.035 RESID 428 (I): H 7.848 7.848 7.339 0.509 RESID 429 (A): N 120.797 120.797 123.893 -3.096 RESID 429 (A): HA 4.065 4.065 4.082 -0.017 RESID 429 (A): CA 54.722 54.722 54.189 0.533 RESID 429 (A): CB 18.166 18.166 18.798 -0.632 RESID 429 (A): H 8.138 8.138 7.690 0.448 RESID 430 (A): N 117.269 117.269 120.879 -3.610 RESID 430 (A): HA 4.412 4.412 4.644 -0.232 RESID 430 (A): C 177.335 177.335 175.574 1.761 RESID 430 (A): CA 51.588 51.588 51.756 -0.168 RESID 430 (A): CB 19.709 19.709 19.425 0.284 RESID 430 (A): H 7.017 7.017 7.741 -0.724 RESID 431 (E): N 120.710 120.710 119.690 1.020 RESID 431 (E): HA 4.200 4.200 4.459 -0.259 RESID 431 (E): C 174.791 174.791 174.218 0.573 RESID 431 (E): CA 55.648 55.648 55.655 -0.007 RESID 431 (E): CB 29.409 29.409 31.920 -2.511 RESID 431 (E): H 7.406 7.406 7.663 -0.257 RESID 432 (N): N 121.962 121.962 119.993 1.969 RESID 432 (N): HA 4.795 4.795 5.030 -0.235 RESID 432 (N): C 175.460 175.460 174.766 0.694 RESID 432 (N): CA 50.348 50.348 49.935 0.413 RESID 432 (N): CB 39.082 39.082 38.491 0.591 RESID 432 (N): H 8.847 8.847 8.688 0.159 RESID 433 (P): HA 4.260 4.260 4.376 -0.116 RESID 433 (P): CA 64.873 64.873 63.164 1.708 RESID 433 (P): CB 31.635 31.635 31.860 -0.225 RESID 434 (A): N 116.670 116.670 122.166 -5.496 RESID 434 (A): HA 4.320 4.320 4.153 0.167 RESID 434 (A): C 178.093 178.093 178.295 -0.202 RESID 434 (A): CA 52.857 52.857 54.195 -1.338 RESID 434 (A): CB 19.404 19.404 18.574 0.830 RESID 434 (A): H 7.772 7.772 7.644 0.128 RESID 435 (K): N 118.105 118.105 118.423 -0.318 RESID 435 (K): HA 4.495 4.495 4.437 0.058 RESID 435 (K): C 171.712 171.712 175.353 -3.641 RESID 435 (K): CA 53.766 53.766 56.954 -3.188 RESID 435 (K): CB 33.741 33.741 31.034 2.707 RESID 435 (K): H 7.876 7.876 8.475 -0.599 RESID 436 (P): HA 3.980 3.980 4.485 -0.505 RESID 436 (P): C 176.665 176.665 175.698 0.967 RESID 436 (P): CA 63.156 63.156 62.788 0.368 RESID 436 (P): CB 31.754 31.754 32.833 -1.079 RESID 437 (L): N 120.081 120.081 117.819 2.262 RESID 437 (L): HA 4.173 4.173 4.521 -0.348 RESID 437 (L): CA 54.732 54.732 55.514 -0.782 RESID 437 (L): CB 43.148 43.148 42.419 0.729 RESID 437 (L): H 8.475 8.475 8.377 0.098 RESID 438 (S): N 122.890 122.890 115.400 7.490 RESID 438 (S): HA 4.464 4.464 4.810 -0.346 RESID 438 (S): C 174.077 174.077 173.574 0.503 RESID 438 (S): CA 57.232 57.232 57.478 -0.246 RESID 438 (S): CB 64.735 64.735 64.856 -0.121 RESID 438 (S): H 8.737 8.737 7.863 0.874 RESID 439 (D): N 122.516 122.516 121.117 1.399 RESID 439 (D): HA 4.519 4.519 4.891 -0.372 RESID 439 (D): C 179.923 179.923 175.363 4.560 RESID 439 (D): CA 58.233 58.233 53.756 4.477 RESID 439 (D): CB 38.783 38.783 39.372 -0.589 RESID 439 (D): H 9.080 9.080 8.642 0.438 RESID 441 (K): N 126.646 126.646 120.254 6.392 RESID 441 (K): HA 4.193 4.193 4.182 0.011 RESID 441 (K): C 178.986 178.986 179.290 -0.304 RESID 441 (K): CA 58.472 58.472 58.865 -0.394 RESID 441 (K): CB 31.590 31.590 32.779 -1.189 RESID 441 (K): H 8.190 8.190 8.184 0.006 RESID 442 (L): N 119.597 119.597 116.569 3.028 RESID 442 (L): HA 3.932 3.932 4.089 -0.157 RESID 442 (L): C 178.049 178.049 178.058 -0.009 RESID 442 (L): CA 59.092 59.092 57.889 1.203 RESID 442 (L): CB 43.453 43.453 41.509 1.944 RESID 442 (L): H 8.736 8.736 7.966 0.770 RESID 443 (T): N 114.306 114.306 109.560 4.746 RESID 443 (T): HA 3.684 3.684 4.381 -0.697 RESID 443 (T): CA 68.464 68.464 60.740 7.724 RESID 443 (T): CB 67.736 67.736 68.562 -0.826 RESID 443 (T): H 7.872 7.872 7.577 0.295 RESID 444 (S): N 119.011 119.011 118.887 0.124 RESID 444 (S): HA 4.304 4.304 4.277 0.027 RESID 444 (S): CA 61.908 61.908 61.466 0.442 RESID 444 (S): CB 63.000 63.000 63.391 -0.391 RESID 444 (S): H 7.807 7.807 8.153 -0.346 RESID 445 (L): N 124.290 124.290 120.840 3.450 RESID 445 (L): HA 4.065 4.065 4.071 -0.006 RESID 445 (L): C 180.637 180.637 177.800 2.837 RESID 445 (L): CA 58.472 58.472 57.548 0.924 RESID 445 (L): CB 42.223 42.223 42.173 0.050 RESID 445 (L): H 8.691 8.691 7.619 1.072 RESID 446 (L): N 120.394 120.394 115.919 4.475 RESID 446 (L): HA 3.880 3.880 4.302 -0.422 RESID 446 (L): C 179.477 179.477 178.654 0.823 RESID 446 (L): CA 59.087 59.087 56.097 2.990 RESID 446 (L): CB 40.027 40.027 42.096 -2.069 RESID 446 (L): H 8.316 8.316 7.938 0.378 RESID 447 (S): N 117.100 117.100 114.622 2.478 RESID 447 (S): HA 4.150 4.150 4.342 -0.192 RESID 447 (S): CA 61.907 61.907 59.700 2.207 RESID 447 (S): CB 62.534 62.534 62.876 -0.341 RESID 447 (S): H 7.940 7.940 7.773 0.167 RESID 448 (E): N 122.587 122.587 120.485 2.102 RESID 448 (E): HA 4.100 4.100 4.163 -0.063 RESID 448 (E): C 177.602 177.602 177.364 0.238 RESID 448 (E): CA 59.096 59.096 58.430 0.666 RESID 448 (E): CB 29.679 29.679 29.578 0.101 RESID 448 (E): H 7.826 7.826 7.789 0.037 RESID 449 (Q): N 115.407 115.407 115.739 -0.332 RESID 449 (Q): HA 4.451 4.451 4.510 -0.059 RESID 449 (Q): C 175.460 175.460 177.165 -1.705 RESID 449 (Q): CA 55.032 55.032 55.966 -0.934 RESID 449 (Q): CB 28.962 28.962 30.637 -1.675 RESID 449 (Q): H 7.407 7.407 7.665 -0.258 RESID 450 (G): N 106.806 106.806 106.919 -0.113 RESID 450 (G): C 173.586 173.586 174.756 -1.170 RESID 450 (G): CA 45.657 45.657 45.022 0.635 RESID 450 (G): H 7.827 7.827 7.705 0.122 RESID 451 (I): N 122.265 122.265 121.077 1.188 RESID 451 (I): HA 4.050 4.050 3.860 0.190 RESID 451 (I): CA 60.353 60.353 62.313 -1.960 RESID 451 (I): CB 38.475 38.475 38.055 0.420 RESID 451 (I): H 7.752 7.752 7.867 -0.115 RESID 452 (M): N 127.584 127.584 114.489 13.095 RESID 452 (M): HA 4.499 4.499 4.099 0.400 RESID 452 (M): H 8.550 8.550 7.714 0.836 RESID 453 (V): N 121.175 121.175 113.656 7.519 RESID 453 (V): HA 4.520 4.520 4.397 0.123 RESID 453 (V): C 173.363 173.363 177.207 -3.844 RESID 453 (V): CA 59.408 59.408 63.127 -3.719 RESID 453 (V): CB 35.662 35.662 32.543 3.119 RESID 453 (V): H 8.273 8.273 7.908 0.365 RESID 454 (A): N 123.836 123.836 122.991 0.845 RESID 454 (A): HA 4.450 4.450 4.017 0.433 RESID 454 (A): C 178.763 178.763 179.668 -0.905 RESID 454 (A): CA 51.289 51.289 55.086 -3.797 RESID 454 (A): CB 20.024 20.024 17.859 2.165 RESID 454 (A): H 8.095 8.095 8.521 -0.426 RESID 455 (R): N 124.309 124.309 118.928 5.381 RESID 455 (R): HA 4.100 4.100 4.155 -0.055 RESID 455 (R): CA 60.025 60.025 59.461 0.564 RESID 455 (R): CB 29.712 29.712 30.134 -0.422 RESID 455 (R): H 8.908 8.908 8.066 0.842 RESID 456 (R): N 115.733 115.733 116.711 -0.978 RESID 456 (R): HA 4.090 4.090 4.382 -0.292 RESID 456 (R): C 178.049 178.049 178.517 -0.468 RESID 456 (R): CA 58.773 58.773 58.258 0.515 RESID 456 (R): CB 29.410 29.410 29.277 0.133 RESID 456 (R): H 8.606 8.606 7.828 0.778 RESID 457 (T): N 118.198 118.198 117.730 0.468 RESID 457 (T): HA 3.810 3.810 4.155 -0.345 RESID 457 (T): CA 65.672 65.672 66.860 -1.188 RESID 457 (T): CB 68.433 68.433 68.612 -0.179 RESID 457 (T): H 7.268 7.268 8.565 -1.297 RESID 458 (V): N 123.230 123.230 120.780 2.450 RESID 458 (V): HA 3.380 3.380 3.702 -0.322 RESID 458 (V): C 177.335 177.335 177.621 -0.286 RESID 458 (V): CA 68.463 68.463 66.781 1.683 RESID 458 (V): CB 30.993 30.993 31.189 -0.196 RESID 458 (V): H 7.755 7.755 7.949 -0.194 RESID 459 (A): N 121.126 121.126 121.323 -0.197 RESID 459 (A): HA 3.900 3.900 3.915 -0.015 RESID 459 (A): CA 55.963 55.963 55.447 0.516 RESID 459 (A): CB 18.454 18.454 18.206 0.248 RESID 459 (A): H 8.138 8.138 7.660 0.478 RESID 460 (K): N 117.101 117.101 116.990 0.111 RESID 460 (K): HA 4.020 4.020 4.105 -0.085 RESID 460 (K): C 180.637 180.637 178.824 1.813 RESID 460 (K): CA 59.393 59.393 58.328 1.065 RESID 460 (K): CB 31.892 31.892 32.128 -0.236 RESID 460 (K): H 7.395 7.395 7.628 -0.233 RESID 461 (Y): N 120.077 120.077 119.081 0.996 RESID 461 (Y): HA 4.380 4.380 4.325 0.055 RESID 461 (Y): C 179.477 179.477 177.660 1.817 RESID 461 (Y): CA 61.281 61.281 61.261 0.020 RESID 461 (Y): CB 37.847 37.847 38.517 -0.670 RESID 461 (Y): H 8.377 8.377 7.829 0.548 RESID 462 (R): N 122.298 122.298 120.457 1.841 RESID 462 (R): HA 3.775 3.775 3.921 -0.146 RESID 462 (R): C 178.763 178.763 178.233 0.530 RESID 462 (R): CA 61.578 61.578 59.285 2.293 RESID 462 (R): CB 28.842 28.842 29.403 -0.561 RESID 462 (R): H 9.036 9.036 8.200 0.836 RESID 463 (E): N 119.258 119.258 118.022 1.236 RESID 463 (E): HA 4.012 4.012 4.161 -0.149 RESID 463 (E): C 181.351 181.351 178.184 3.167 RESID 463 (E): CA 59.702 59.702 58.645 1.057 RESID 463 (E): CB 29.092 29.092 29.153 -0.061 RESID 463 (E): H 8.769 8.769 7.981 0.788 RESID 464 (S): N 117.990 117.990 115.086 2.904 RESID 464 (S): HA 4.380 4.380 4.258 0.122 RESID 464 (S): CA 61.459 61.459 60.803 0.656 RESID 464 (S): CB 62.844 62.844 63.708 -0.864 RESID 464 (S): H 8.369 8.369 7.619 0.750 RESID 465 (L): N 123.666 123.666 120.834 2.832 RESID 465 (L): HA 4.370 4.370 4.111 0.259 RESID 465 (L): CA 55.030 55.030 57.060 -2.030 RESID 465 (L): CB 43.782 43.782 42.620 1.162 RESID 465 (L): H 7.376 7.376 7.947 -0.571 RESID 466 (S): N 112.635 112.635 111.678 0.957 RESID 466 (S): HA 3.980 3.980 4.128 -0.148 RESID 466 (S): CA 59.069 59.069 59.073 -0.004 RESID 466 (S): CB 61.339 61.339 62.159 -0.820 RESID 466 (S): H 8.172 8.172 7.827 0.345 RESID 467 (I): N 120.858 120.858 119.290 1.568 RESID 467 (I): HA 4.490 4.490 4.695 -0.205 RESID 467 (I): C 174.523 174.523 173.733 0.790 RESID 467 (I): CA 58.472 58.472 57.658 0.814 RESID 467 (I): CB 40.000 40.000 38.162 1.838 RESID 467 (I): H 7.329 7.329 7.933 -0.604 RESID 468 (P): HA 4.620 4.620 4.768 -0.148 RESID 468 (P): CA 62.300 62.300 62.082 0.218 RESID 468 (P): CB 33.900 33.900 30.767 3.134 RESID 469 (P): HA 4.170 4.170 4.603 -0.433 RESID 469 (P): C 177.602 177.602 175.676 1.926 RESID 469 (P): CA 62.845 62.845 62.582 0.263 RESID 469 (P): CB 32.111 32.111 32.389 -0.278 RESID 470 (S): N 116.953 116.953 111.941 5.012 RESID 470 (S): HA 3.480 3.480 4.497 -1.017 RESID 470 (S): CA 63.331 63.331 58.149 5.182 RESID 470 (S): CB 61.937 61.937 63.304 -1.367 RESID 470 (S): H 8.554 8.554 8.282 0.272 RESID 471 (N): N 117.565 117.565 119.840 -2.275 RESID 471 (N): HA 4.373 4.373 4.462 -0.089 RESID 471 (N): CA 55.963 55.963 55.882 0.081 RESID 471 (N): CB 37.240 37.240 38.183 -0.943 RESID 471 (N): H 8.454 8.454 8.533 -0.079 RESID 472 (Q): N 117.288 117.288 118.702 -1.414 RESID 472 (Q): HA 4.334 4.334 4.046 0.288 RESID 472 (Q): CA 56.604 56.604 57.571 -0.967 RESID 472 (Q): CB 30.011 30.011 28.038 1.973 RESID 472 (Q): H 7.607 7.607 8.462 -0.855 RESID 473 (R): N 117.974 117.974 116.442 1.532 RESID 473 (R): HA 4.310 4.310 4.043 0.267 RESID 473 (R): C 175.951 175.951 174.799 1.152 RESID 473 (R): CA 57.516 57.516 56.892 0.624 RESID 473 (R): CB 30.657 30.657 29.041 1.616 RESID 473 (R): H 7.555 7.555 8.157 -0.602 RESID 474 (K): N 119.507 119.507 117.198 2.309 RESID 474 (K): HA 4.200 4.200 4.438 -0.238 RESID 474 (K): CA 57.223 57.223 55.519 1.704 RESID 474 (K): CB 33.144 33.144 33.966 -0.822 RESID 474 (K): H 7.237 7.237 7.633 -0.396 RESID 475 (Q): N 123.134 123.134 119.403 3.731 RESID 475 (Q): HA 4.200 4.200 4.452 -0.252 RESID 475 (Q): CA 55.673 55.673 55.271 0.402 RESID 475 (Q): CB 30.034 30.034 29.374 0.660 RESID 475 (Q): H 7.995 7.995 8.285 -0.290 RESID 476 (L): N 123.446 123.446 122.367 1.079 RESID 476 (L): HA 4.288 4.288 4.195 0.093 RESID 476 (L): CA 55.235 55.235 55.813 -0.578 RESID 476 (L): CB 42.233 42.233 41.884 0.349 RESID 476 (L): H 8.228 8.228 8.234 -0.006 RESID 477 (V): N 120.197 120.197 122.936 -2.739 RESID 477 (V): HA 4.050 4.050 4.208 -0.158 RESID 477 (V): CA 62.231 62.231 62.022 0.209 RESID 477 (V): CB 32.855 32.855 33.074 -0.219 RESID 477 (V): H 7.907 7.907 8.121 -0.214 RESID 478 (A): N 127.433 127.433 123.098 4.335 RESID 478 (A): HA 4.250 4.250 4.565 -0.315 RESID 478 (A): C 177.335 177.335 177.168 0.167 RESID 478 (A): CA 52.857 52.857 51.400 1.457 RESID 478 (A): CB 19.404 19.404 21.506 -2.102 RESID 478 (A): H 8.300 8.300 8.193 0.107 RESID 479 (N): N 117.882 117.882 117.305 0.577 RESID 479 (N): CA 53.454 53.454 54.471 -1.016 RESID 479 (N): CB 39.117 39.117 39.013 0.104 RESID 479 (N): H 8.347 8.347 8.601 -0.254 RESID 480 (S): N 116.158 116.158 117.025 -0.867 RESID 480 (S): HA 4.440 4.440 4.345 0.095 RESID 480 (S): C 174.523 174.523 175.454 -0.931 RESID 480 (S): CA 58.812 58.812 60.264 -1.452 RESID 480 (S): CB 64.086 64.086 63.060 1.026 RESID 480 (S): H 8.254 8.254 8.199 0.055 RESID 481 (S): N 117.671 117.671 117.118 0.553 RESID 481 (S): HA 4.449 4.449 4.217 0.232 RESID 481 (S): H 8.269 8.269 8.138 0.131 RESID 483 (V): N 121.006 121.006 121.330 -0.324 RESID 483 (V): HA 4.010 4.010 4.053 -0.043 RESID 483 (V): C 176.130 176.130 174.912 1.218 RESID 483 (V): CA 63.131 63.131 62.916 0.215 RESID 483 (V): CB 32.537 32.537 32.323 0.214 RESID 483 (V): H 8.000 8.000 7.449 0.551 RESID 484 (D): N 123.054 123.054 121.336 1.718 RESID 484 (D): HA 4.505 4.505 4.340 0.165 RESID 484 (D): CA 54.888 54.888 55.075 -0.187 RESID 484 (D): CB 41.269 41.269 40.217 1.052 RESID 484 (D): H 8.234 8.234 8.590 -0.356 RESID 485 (K): N 121.787 121.787 118.975 2.812 RESID 485 (K): HA 4.120 4.120 4.184 -0.064 RESID 485 (K): C 177.335 177.335 177.577 -0.242 RESID 485 (K): CA 57.529 57.529 57.119 0.410 RESID 485 (K): CB 32.842 32.842 33.189 -0.347 RESID 485 (K): H 8.158 8.158 8.300 -0.142 RESID 486 (L): N 121.787 121.787 124.247 -2.460 RESID 486 (L): HA 4.177 4.177 4.548 -0.371 RESID 486 (L): C 177.826 177.826 177.604 0.222 RESID 486 (L): CA 55.986 55.986 54.742 1.244 RESID 486 (L): CB 41.919 41.919 41.957 -0.038 RESID 486 (L): H 8.081 8.081 8.686 -0.605 RESID 487 (A): N 123.514 123.514 123.364 0.150 RESID 487 (A): HA 4.134 4.134 4.187 -0.053 RESID 487 (A): C 178.540 178.540 179.177 -0.637 RESID 487 (A): CA 53.466 53.466 54.365 -0.899 RESID 487 (A): CB 18.807 18.807 18.322 0.485 RESID 487 (A): H 7.972 7.972 8.231 -0.259 RESID 488 (A): N 121.787 121.787 120.936 0.851 RESID 488 (A): H 8.004 8.004 8.396 -0.392 RESID 489 (A): N 121.702 121.702 121.449 0.253 RESID 489 (A): HA 4.171 4.171 4.149 0.022 RESID 489 (A): H 7.923 7.923 7.523 0.400 RESID 490 (L): N 119.946 119.946 116.111 3.835 RESID 490 (L): HA 4.190 4.190 4.105 0.085 RESID 490 (L): CA 55.651 55.651 56.799 -1.148 RESID 490 (L): CB 42.513 42.513 42.153 0.360 RESID 490 (L): H 7.907 7.907 7.339 0.568 RESID 491 (E): N 120.394 120.394 117.302 3.092 RESID 491 (E): HA 4.177 4.177 4.362 -0.185 RESID 491 (E): CA 56.911 56.911 56.171 0.740 RESID 491 (E): CB 30.330 30.330 29.989 0.341 RESID 491 (E): H 8.034 8.034 7.637 0.397 RESID 492 (H): N 119.148 119.148 116.121 3.027 RESID 492 (H): C 174.523 174.523 173.805 0.718 RESID 492 (H): CA 56.283 56.283 54.490 1.792 RESID 492 (H): H 8.158 8.158 7.708 0.450 N HA C CA CB H RESID 416 (S): 2.079 0.072 -1.442 -2.246 1.458 -0.012 RESID 417 (S): 0.736 -0.079 ----- -0.230 -0.088 0.973 RESID 418 (T): -0.072 -0.549 ----- 1.713 -0.445 0.305 RESID 419 (A): 0.027 -0.016 1.234 0.186 0.274 0.347 RESID 420 (I): 1.240 -0.374 0.092 2.739 0.251 0.609 RESID 422 (A): -2.701 -0.291 0.997 1.238 -0.688 0.008 RESID 423 (L): 0.160 0.070 -0.996 0.085 1.066 0.424 RESID 424 (V): 2.518 -0.329 -1.059 2.216 0.950 0.602 RESID 425 (K): -2.380 -0.524 ----- 1.887 0.576 0.351 RESID 426 (K): -2.139 -0.148 0.452 0.118 0.859 0.169 RESID 427 (L): 2.260 -0.151 1.437 0.448 0.350 1.080 RESID 428 (I): 3.191 -0.564 1.239 3.544 0.035 0.509 RESID 429 (A): -3.096 -0.017 ----- 0.533 -0.632 0.448 RESID 430 (A): -3.610 -0.232 1.761 -0.168 0.284 -0.724 RESID 431 (E): 1.020 -0.259 0.573 -0.007 -2.511 -0.257 RESID 432 (N): 1.969 -0.235 0.694 0.413 0.591 0.159 RESID 433 (P): ----- -0.116 ----- 1.708 -0.225 ----- RESID 434 (A): -5.496 0.167 -0.202 -1.338 0.830 0.128 RESID 435 (K): -0.318 0.058 -3.641 -3.188 2.707 -0.599 RESID 436 (P): ----- -0.505 0.967 0.368 -1.079 ----- RESID 437 (L): 2.262 -0.348 ----- -0.782 0.729 0.098 RESID 438 (S): 7.490 -0.346 0.503 -0.246 -0.121 0.874 RESID 439 (D): 1.399 -0.372 4.560 4.477 -0.589 0.438 RESID 441 (K): 6.392 0.011 -0.304 -0.394 -1.189 0.006 RESID 442 (L): 3.028 -0.157 -0.009 1.203 1.944 0.770 RESID 443 (T): 4.746 -0.697 ----- 7.724 -0.826 0.295 RESID 444 (S): 0.124 0.027 ----- 0.442 -0.391 -0.346 RESID 445 (L): 3.450 -0.006 2.837 0.924 0.050 1.072 RESID 446 (L): 4.475 -0.422 0.823 2.990 -2.069 0.378 RESID 447 (S): 2.478 -0.192 ----- 2.207 -0.341 0.167 RESID 448 (E): 2.102 -0.063 0.238 0.666 0.101 0.037 RESID 449 (Q): -0.332 -0.059 -1.705 -0.934 -1.675 -0.258 RESID 450 (G): -0.113 ----- -1.170 0.635 ----- 0.122 RESID 451 (I): 1.188 0.190 ----- -1.960 0.420 -0.115 RESID 452 (M): 13.095 0.400 ----- ----- ----- 0.836 RESID 453 (V): 7.519 0.123 -3.844 -3.719 3.119 0.365 RESID 454 (A): 0.845 0.433 -0.905 -3.797 2.165 -0.426 RESID 455 (R): 5.381 -0.055 ----- 0.564 -0.422 0.842 RESID 456 (R): -0.978 -0.292 -0.468 0.515 0.133 0.778 RESID 457 (T): 0.468 -0.345 ----- -1.188 -0.179 -1.297 RESID 458 (V): 2.450 -0.322 -0.286 1.683 -0.196 -0.194 RESID 459 (A): -0.197 -0.015 ----- 0.516 0.248 0.478 RESID 460 (K): 0.111 -0.085 1.813 1.065 -0.236 -0.233 RESID 461 (Y): 0.996 0.055 1.817 0.020 -0.670 0.548 RESID 462 (R): 1.841 -0.146 0.530 2.293 -0.561 0.836 RESID 463 (E): 1.236 -0.149 3.167 1.057 -0.061 0.788 RESID 464 (S): 2.904 0.122 ----- 0.656 -0.864 0.750 RESID 465 (L): 2.832 0.259 ----- -2.030 1.162 -0.571 RESID 466 (S): 0.957 -0.148 ----- -0.004 -0.820 0.345 RESID 467 (I): 1.568 -0.205 0.790 0.814 1.838 -0.604 RESID 468 (P): ----- -0.148 ----- 0.218 3.134 ----- RESID 469 (P): ----- -0.433 1.926 0.263 -0.278 ----- RESID 470 (S): 5.012 -1.017 ----- 5.182 -1.367 0.272 RESID 471 (N): -2.275 -0.089 ----- 0.081 -0.943 -0.079 RESID 472 (Q): -1.414 0.288 ----- -0.967 1.973 -0.855 RESID 473 (R): 1.532 0.267 1.152 0.624 1.616 -0.602 RESID 474 (K): 2.309 -0.238 ----- 1.704 -0.822 -0.396 RESID 475 (Q): 3.731 -0.252 ----- 0.402 0.660 -0.290 RESID 476 (L): 1.079 0.093 ----- -0.578 0.349 -0.006 RESID 477 (V): -2.739 -0.158 ----- 0.209 -0.219 -0.214 RESID 478 (A): 4.335 -0.315 0.167 1.457 -2.102 0.107 RESID 479 (N): 0.577 ----- ----- -1.016 0.104 -0.254 RESID 480 (S): -0.867 0.095 -0.931 -1.452 1.026 0.055 RESID 481 (S): 0.553 0.232 ----- ----- ----- 0.131 RESID 483 (V): -0.324 -0.043 1.218 0.215 0.214 0.551 RESID 484 (D): 1.718 0.165 ----- -0.187 1.052 -0.356 RESID 485 (K): 2.812 -0.064 -0.242 0.410 -0.347 -0.142 RESID 486 (L): -2.460 -0.371 0.222 1.244 -0.038 -0.605 RESID 487 (A): 0.150 -0.053 -0.637 -0.899 0.485 -0.259 RESID 488 (A): 0.851 ----- ----- ----- ----- -0.392 RESID 489 (A): 0.253 0.022 ----- ----- ----- 0.400 RESID 490 (L): 3.835 0.085 ----- -1.148 0.360 0.568 RESID 491 (E): 3.092 -0.185 ----- 0.740 0.341 0.397 RESID 492 (H): 3.027 ----- 0.718 1.792 ----- 0.450 DATA CS_STAT_INFO N RMS: 3.163 ppm Count: 71 Average Difference: -1.385 +/- 2.864 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 73 Average Difference: 0.122 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.572 ppm Count: 43 Average Difference: -0.299 +/- 1.561 ppm DATA CS_STAT_INFO CA RMS: 1.871 ppm Count: 71 Average Difference: -0.457 +/- 1.827 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 69 Average Difference: -0.149 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 71 Average Difference: -0.137 +/- 0.499 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 123.129 3.350 RESID 415 (A): HA 4.280 4.280 4.402 -0.122 RESID 415 (A): C 176.888 176.888 177.860 -0.972 RESID 415 (A): CA 52.211 52.211 53.843 -1.632 RESID 415 (A): CB 19.095 19.095 18.962 0.133 RESID 415 (A): H 8.534 8.534 8.574 -0.040 RESID 416 (S): N 115.855 115.855 114.223 1.632 RESID 416 (S): HA 4.449 4.449 4.337 0.112 RESID 416 (S): C 174.791 174.791 176.136 -1.345 RESID 416 (S): CA 57.839 57.839 60.355 -2.517 RESID 416 (S): CB 64.723 64.723 63.050 1.673 RESID 416 (S): H 8.196 8.196 8.204 -0.008 RESID 417 (S): N 117.712 117.712 118.276 -0.564 RESID 417 (S): HA 4.245 4.245 4.187 0.058 RESID 417 (S): CA 60.659 60.659 61.645 -0.986 RESID 417 (S): CB 63.153 63.153 63.318 -0.165 RESID 417 (S): H 8.733 8.733 7.763 0.970 RESID 418 (T): N 117.253 117.253 117.410 -0.157 RESID 418 (T): HA 3.832 3.832 4.158 -0.326 RESID 418 (T): CA 65.956 65.956 65.941 0.015 RESID 418 (T): CB 68.476 68.476 68.647 -0.171 RESID 418 (T): H 7.985 7.985 7.695 0.290 RESID 419 (A): N 125.391 125.391 123.913 1.478 RESID 419 (A): HA 4.100 4.100 4.183 -0.083 RESID 419 (A): C 180.414 180.414 178.982 1.432 RESID 419 (A): CA 55.026 55.026 54.587 0.440 RESID 419 (A): CB 18.460 18.460 18.413 0.047 RESID 419 (A): H 7.799 7.799 7.613 0.186 RESID 420 (I): N 119.148 119.148 116.953 2.195 RESID 420 (I): HA 3.353 3.353 3.977 -0.624 RESID 420 (I): C 177.112 177.112 176.918 0.194 RESID 420 (I): CA 65.961 65.961 61.082 4.879 RESID 420 (I): CB 37.564 37.564 36.512 1.052 RESID 420 (I): H 8.065 8.065 7.498 0.567 RESID 422 (A): N 117.860 117.860 119.368 -1.508 RESID 422 (A): HA 4.010 4.010 4.260 -0.250 RESID 422 (A): C 180.414 180.414 179.020 1.394 RESID 422 (A): CA 55.039 55.039 53.595 1.444 RESID 422 (A): CB 18.152 18.152 18.474 -0.322 RESID 422 (A): H 7.518 7.518 7.868 -0.350 RESID 423 (L): N 120.710 120.710 119.710 1.000 RESID 423 (L): HA 4.090 4.090 3.991 0.099 RESID 423 (L): C 178.272 178.272 179.190 -0.918 RESID 423 (L): CA 57.842 57.842 57.680 0.162 RESID 423 (L): CB 42.225 42.225 41.342 0.883 RESID 423 (L): H 7.638 7.638 7.626 0.012 RESID 424 (V): N 119.444 119.444 117.855 1.589 RESID 424 (V): HA 3.310 3.310 3.585 -0.275 RESID 424 (V): C 176.665 176.665 177.648 -0.983 RESID 424 (V): CA 68.149 68.149 66.681 1.468 RESID 424 (V): CB 31.571 31.571 31.284 0.287 RESID 424 (V): H 8.308 8.308 7.743 0.565 RESID 425 (K): N 117.138 117.138 117.516 -0.378 RESID 425 (K): HA 3.600 3.600 4.058 -0.458 RESID 425 (K): CA 60.356 60.356 58.194 2.162 RESID 425 (K): CB 32.834 32.834 31.706 1.128 RESID 425 (K): H 7.774 7.774 7.443 0.331 RESID 426 (K): N 118.718 118.718 117.639 1.079 RESID 426 (K): HA 3.940 3.940 4.287 -0.347 RESID 426 (K): C 179.209 179.209 178.894 0.315 RESID 426 (K): CA 59.404 59.404 58.281 1.123 RESID 426 (K): CB 33.143 33.143 33.227 -0.084 RESID 426 (K): H 7.780 7.780 7.895 -0.115 RESID 427 (L): N 120.081 120.081 120.384 -0.303 RESID 427 (L): HA 3.930 3.930 4.281 -0.351 RESID 427 (L): C 179.700 179.700 178.970 0.730 RESID 427 (L): CA 57.994 57.994 56.134 1.860 RESID 427 (L): CB 41.907 41.907 41.016 0.892 RESID 427 (L): H 8.517 8.517 7.581 0.936 RESID 428 (I): N 118.014 118.014 120.861 -2.847 RESID 428 (I): HA 3.598 3.598 3.632 -0.034 RESID 428 (I): C 178.540 178.540 177.350 1.190 RESID 428 (I): CA 65.640 65.640 63.560 2.080 RESID 428 (I): CB 37.853 37.853 36.708 1.145 RESID 428 (I): H 7.848 7.848 8.535 -0.687 RESID 429 (A): N 120.797 120.797 120.759 0.038 RESID 429 (A): HA 4.065 4.065 4.024 0.041 RESID 429 (A): CA 54.722 54.722 54.209 0.513 RESID 429 (A): CB 18.166 18.166 18.905 -0.739 RESID 429 (A): H 8.138 8.138 7.605 0.533 RESID 430 (A): N 117.269 117.269 120.037 -2.768 RESID 430 (A): HA 4.412 4.412 4.567 -0.155 RESID 430 (A): C 177.335 177.335 175.466 1.869 RESID 430 (A): CA 51.588 51.588 51.217 0.371 RESID 430 (A): CB 19.709 19.709 19.118 0.591 RESID 430 (A): H 7.017 7.017 7.517 -0.500 RESID 431 (E): N 120.710 120.710 121.030 -0.320 RESID 431 (E): HA 4.200 4.200 4.354 -0.154 RESID 431 (E): C 174.791 174.791 175.822 -1.031 RESID 431 (E): CA 55.648 55.648 55.363 0.285 RESID 431 (E): CB 29.409 29.409 30.530 -1.121 RESID 431 (E): H 7.406 7.406 7.538 -0.132 RESID 432 (N): N 121.962 121.962 119.491 2.471 RESID 432 (N): HA 4.795 4.795 4.532 0.263 RESID 432 (N): C 175.460 175.460 174.227 1.233 RESID 432 (N): CA 50.348 50.348 52.966 -2.618 RESID 432 (N): CB 39.082 39.082 38.449 0.633 RESID 432 (N): H 8.847 8.847 8.763 0.084 RESID 433 (P): HA 4.260 4.260 4.674 -0.414 RESID 433 (P): CA 64.873 64.873 64.007 0.866 RESID 433 (P): CB 31.635 31.635 31.693 -0.058 RESID 434 (A): N 116.670 116.670 122.910 -6.240 RESID 434 (A): HA 4.320 4.320 4.060 0.260 RESID 434 (A): C 178.093 178.093 178.938 -0.845 RESID 434 (A): CA 52.857 52.857 54.417 -1.560 RESID 434 (A): CB 19.404 19.404 18.640 0.764 RESID 434 (A): H 7.772 7.772 7.785 -0.013 RESID 435 (K): N 118.105 118.105 118.465 -0.360 RESID 435 (K): HA 4.495 4.495 4.448 0.047 RESID 435 (K): C 171.712 171.712 175.583 -3.871 RESID 435 (K): CA 53.766 53.766 56.744 -2.978 RESID 435 (K): CB 33.741 33.741 31.078 2.663 RESID 435 (K): H 7.876 7.876 8.199 -0.323 RESID 436 (P): HA 3.980 3.980 4.423 -0.443 RESID 436 (P): C 176.665 176.665 176.576 0.089 RESID 436 (P): CA 63.156 63.156 62.406 0.750 RESID 436 (P): CB 31.754 31.754 32.088 -0.334 RESID 437 (L): N 120.081 120.081 119.606 0.475 RESID 437 (L): HA 4.173 4.173 4.118 0.055 RESID 437 (L): CA 54.732 54.732 55.935 -1.204 RESID 437 (L): CB 43.148 43.148 42.664 0.483 RESID 437 (L): H 8.475 8.475 8.241 0.234 RESID 438 (S): N 122.890 122.890 114.398 8.492 RESID 438 (S): HA 4.464 4.464 4.370 0.094 RESID 438 (S): C 174.077 174.077 175.006 -0.929 RESID 438 (S): CA 57.232 57.232 59.604 -2.372 RESID 438 (S): CB 64.735 64.735 64.047 0.688 RESID 438 (S): H 8.737 8.737 8.346 0.391 RESID 439 (D): N 122.516 122.516 120.202 2.314 RESID 439 (D): HA 4.519 4.519 4.668 -0.149 RESID 439 (D): C 179.923 179.923 177.409 2.514 RESID 439 (D): CA 58.233 58.233 54.716 3.517 RESID 439 (D): CB 38.783 38.783 40.160 -1.377 RESID 439 (D): H 9.080 9.080 8.695 0.385 RESID 441 (K): N 126.646 126.646 119.597 7.049 RESID 441 (K): HA 4.193 4.193 4.123 0.070 RESID 441 (K): C 178.986 178.986 178.158 0.828 RESID 441 (K): CA 58.472 58.472 58.178 0.294 RESID 441 (K): CB 31.590 31.590 32.730 -1.140 RESID 441 (K): H 8.190 8.190 7.532 0.658 RESID 442 (L): N 119.597 119.597 115.122 4.475 RESID 442 (L): HA 3.932 3.932 4.169 -0.237 RESID 442 (L): C 178.049 178.049 179.162 -1.113 RESID 442 (L): CA 59.092 59.092 57.602 1.490 RESID 442 (L): CB 43.453 43.453 41.494 1.959 RESID 442 (L): H 8.736 8.736 8.124 0.612 RESID 443 (T): N 114.306 114.306 109.205 5.101 RESID 443 (T): HA 3.684 3.684 4.180 -0.496 RESID 443 (T): CA 68.464 68.464 64.141 4.323 RESID 443 (T): CB 67.736 67.736 68.529 -0.793 RESID 443 (T): H 7.872 7.872 8.475 -0.603 RESID 444 (S): N 119.011 119.011 118.472 0.539 RESID 444 (S): HA 4.304 4.304 4.168 0.136 RESID 444 (S): CA 61.908 61.908 61.924 -0.016 RESID 444 (S): CB 63.000 63.000 62.636 0.364 RESID 444 (S): H 7.807 7.807 7.871 -0.064 RESID 445 (L): N 124.290 124.290 120.912 3.378 RESID 445 (L): HA 4.065 4.065 4.053 0.012 RESID 445 (L): C 180.637 180.637 178.808 1.829 RESID 445 (L): CA 58.472 58.472 57.746 0.726 RESID 445 (L): CB 42.223 42.223 42.032 0.191 RESID 445 (L): H 8.691 8.691 7.631 1.060 RESID 446 (L): N 120.394 120.394 116.718 3.676 RESID 446 (L): HA 3.880 3.880 4.234 -0.354 RESID 446 (L): C 179.477 179.477 177.716 1.761 RESID 446 (L): CA 59.087 59.087 55.788 3.299 RESID 446 (L): CB 40.027 40.027 42.639 -2.612 RESID 446 (L): H 8.316 8.316 7.708 0.608 RESID 447 (S): N 117.100 117.100 114.573 2.527 RESID 447 (S): HA 4.150 4.150 4.392 -0.242 RESID 447 (S): CA 61.907 61.907 60.178 1.729 RESID 447 (S): CB 62.534 62.534 63.309 -0.775 RESID 447 (S): H 7.940 7.940 8.130 -0.190 RESID 448 (E): N 122.587 122.587 120.475 2.112 RESID 448 (E): HA 4.100 4.100 4.079 0.021 RESID 448 (E): C 177.602 177.602 177.665 -0.063 RESID 448 (E): CA 59.096 59.096 58.672 0.424 RESID 448 (E): CB 29.679 29.679 29.643 0.036 RESID 448 (E): H 7.826 7.826 7.894 -0.068 RESID 449 (Q): N 115.407 115.407 115.268 0.139 RESID 449 (Q): HA 4.451 4.451 4.489 -0.038 RESID 449 (Q): C 175.460 175.460 177.179 -1.719 RESID 449 (Q): CA 55.032 55.032 55.934 -0.902 RESID 449 (Q): CB 28.962 28.962 30.695 -1.733 RESID 449 (Q): H 7.407 7.407 7.695 -0.288 RESID 450 (G): N 106.806 106.806 106.454 0.352 RESID 450 (G): C 173.586 173.586 174.344 -0.758 RESID 450 (G): CA 45.657 45.657 45.033 0.624 RESID 450 (G): H 7.827 7.827 7.564 0.263 RESID 451 (I): N 122.265 122.265 123.096 -0.831 RESID 451 (I): HA 4.050 4.050 3.981 0.069 RESID 451 (I): CA 60.353 60.353 62.313 -1.960 RESID 451 (I): CB 38.475 38.475 38.678 -0.203 RESID 451 (I): H 7.752 7.752 7.842 -0.090 RESID 452 (M): N 127.584 127.584 124.163 3.421 RESID 452 (M): HA 4.499 4.499 4.728 -0.229 RESID 452 (M): H 8.550 8.550 8.403 0.147 RESID 453 (V): N 121.175 121.175 116.898 4.277 RESID 453 (V): HA 4.520 4.520 4.315 0.205 RESID 453 (V): C 173.363 173.363 177.061 -3.698 RESID 453 (V): CA 59.408 59.408 63.515 -4.107 RESID 453 (V): CB 35.662 35.662 32.500 3.162 RESID 453 (V): H 8.273 8.273 7.960 0.313 RESID 454 (A): N 123.836 123.836 124.594 -0.758 RESID 454 (A): HA 4.450 4.450 4.015 0.435 RESID 454 (A): C 178.763 178.763 179.692 -0.929 RESID 454 (A): CA 51.289 51.289 55.164 -3.876 RESID 454 (A): CB 20.024 20.024 18.232 1.792 RESID 454 (A): H 8.095 8.095 8.387 -0.292 RESID 455 (R): N 124.309 124.309 119.651 4.658 RESID 455 (R): HA 4.100 4.100 4.174 -0.074 RESID 455 (R): CA 60.025 60.025 59.610 0.415 RESID 455 (R): CB 29.712 29.712 30.025 -0.313 RESID 455 (R): H 8.908 8.908 8.496 0.412 RESID 456 (R): N 115.733 115.733 116.960 -1.227 RESID 456 (R): HA 4.090 4.090 4.345 -0.255 RESID 456 (R): C 178.049 178.049 178.506 -0.457 RESID 456 (R): CA 58.773 58.773 58.142 0.630 RESID 456 (R): CB 29.410 29.410 29.238 0.172 RESID 456 (R): H 8.606 8.606 7.759 0.847 RESID 457 (T): N 118.198 118.198 118.215 -0.017 RESID 457 (T): HA 3.810 3.810 3.970 -0.160 RESID 457 (T): CA 65.672 65.672 67.039 -1.367 RESID 457 (T): CB 68.433 68.433 68.481 -0.048 RESID 457 (T): H 7.268 7.268 8.527 -1.259 RESID 458 (V): N 123.230 123.230 120.767 2.463 RESID 458 (V): HA 3.380 3.380 3.706 -0.326 RESID 458 (V): C 177.335 177.335 177.392 -0.057 RESID 458 (V): CA 68.463 68.463 66.749 1.714 RESID 458 (V): CB 30.993 30.993 31.502 -0.509 RESID 458 (V): H 7.755 7.755 8.115 -0.360 RESID 459 (A): N 121.126 121.126 118.171 2.955 RESID 459 (A): HA 3.900 3.900 4.127 -0.227 RESID 459 (A): CA 55.963 55.963 54.448 1.515 RESID 459 (A): CB 18.454 18.454 18.536 -0.082 RESID 459 (A): H 8.138 8.138 7.837 0.301 RESID 460 (K): N 117.101 117.101 118.138 -1.037 RESID 460 (K): HA 4.020 4.020 4.112 -0.092 RESID 460 (K): C 180.637 180.637 178.967 1.670 RESID 460 (K): CA 59.393 59.393 58.188 1.205 RESID 460 (K): CB 31.892 31.892 32.501 -0.609 RESID 460 (K): H 7.395 7.395 7.644 -0.249 RESID 461 (Y): N 120.077 120.077 117.894 2.183 RESID 461 (Y): HA 4.380 4.380 4.449 -0.069 RESID 461 (Y): C 179.477 179.477 177.575 1.902 RESID 461 (Y): CA 61.281 61.281 60.576 0.705 RESID 461 (Y): CB 37.847 37.847 38.363 -0.516 RESID 461 (Y): H 8.377 8.377 8.473 -0.096 RESID 462 (R): N 122.298 122.298 120.364 1.934 RESID 462 (R): HA 3.775 3.775 4.064 -0.289 RESID 462 (R): C 178.763 178.763 178.266 0.497 RESID 462 (R): CA 61.578 61.578 59.028 2.550 RESID 462 (R): CB 28.842 28.842 29.083 -0.241 RESID 462 (R): H 9.036 9.036 8.146 0.890 RESID 463 (E): N 119.258 119.258 120.258 -1.000 RESID 463 (E): HA 4.012 4.012 4.126 -0.114 RESID 463 (E): C 181.351 181.351 177.578 3.773 RESID 463 (E): CA 59.702 59.702 58.803 0.899 RESID 463 (E): CB 29.092 29.092 29.373 -0.281 RESID 463 (E): H 8.769 8.769 7.992 0.777 RESID 464 (S): N 117.990 117.990 114.274 3.716 RESID 464 (S): HA 4.380 4.380 4.663 -0.283 RESID 464 (S): CA 61.459 61.459 56.623 4.836 RESID 464 (S): CB 62.844 62.844 62.797 0.047 RESID 464 (S): H 8.369 8.369 7.704 0.665 RESID 465 (L): N 123.666 123.666 119.828 3.838 RESID 465 (L): HA 4.370 4.370 4.271 0.099 RESID 465 (L): CA 55.030 55.030 56.191 -1.161 RESID 465 (L): CB 43.782 43.782 42.214 1.568 RESID 465 (L): H 7.376 7.376 7.372 0.004 RESID 466 (S): N 112.635 112.635 113.752 -1.117 RESID 466 (S): HA 3.980 3.980 4.191 -0.211 RESID 466 (S): CA 59.069 59.069 58.854 0.215 RESID 466 (S): CB 61.339 61.339 62.568 -1.229 RESID 466 (S): H 8.172 8.172 8.019 0.153 RESID 467 (I): N 120.858 120.858 121.193 -0.335 RESID 467 (I): HA 4.490 4.490 4.549 -0.059 RESID 467 (I): C 174.523 174.523 173.581 0.942 RESID 467 (I): CA 58.472 58.472 57.497 0.975 RESID 467 (I): CB 40.000 40.000 39.481 0.519 RESID 467 (I): H 7.329 7.329 7.805 -0.476 RESID 468 (P): HA 4.620 4.620 4.727 -0.107 RESID 468 (P): CA 62.300 62.300 61.864 0.436 RESID 468 (P): CB 33.900 33.900 30.663 3.237 RESID 469 (P): HA 4.170 4.170 4.420 -0.250 RESID 469 (P): C 177.602 177.602 176.812 0.790 RESID 469 (P): CA 62.845 62.845 62.986 -0.141 RESID 469 (P): CB 32.111 32.111 32.158 -0.047 RESID 470 (S): N 116.953 116.953 113.939 3.014 RESID 470 (S): HA 3.480 3.480 4.134 -0.654 RESID 470 (S): CA 63.331 63.331 60.081 3.250 RESID 470 (S): CB 61.937 61.937 62.763 -0.826 RESID 470 (S): H 8.554 8.554 8.774 -0.220 RESID 471 (N): N 117.565 117.565 117.288 0.277 RESID 471 (N): HA 4.373 4.373 4.974 -0.601 RESID 471 (N): CA 55.963 55.963 53.443 2.520 RESID 471 (N): CB 37.240 37.240 39.736 -2.496 RESID 471 (N): H 8.454 8.454 8.200 0.254 RESID 472 (Q): N 117.288 117.288 120.890 -3.602 RESID 472 (Q): HA 4.334 4.334 4.210 0.124 RESID 472 (Q): CA 56.604 56.604 57.062 -0.458 RESID 472 (Q): CB 30.011 30.011 28.831 1.180 RESID 472 (Q): H 7.607 7.607 8.513 -0.906 RESID 473 (R): N 117.974 117.974 119.171 -1.197 RESID 473 (R): HA 4.310 4.310 4.175 0.135 RESID 473 (R): C 175.951 175.951 175.079 0.872 RESID 473 (R): CA 57.516 57.516 56.810 0.706 RESID 473 (R): CB 30.657 30.657 29.896 0.761 RESID 473 (R): H 7.555 7.555 8.069 -0.514 RESID 474 (K): N 119.507 119.507 119.480 0.027 RESID 474 (K): HA 4.200 4.200 4.333 -0.133 RESID 474 (K): CA 57.223 57.223 56.073 1.150 RESID 474 (K): CB 33.144 33.144 33.015 0.129 RESID 474 (K): H 7.237 7.237 7.949 -0.712 RESID 475 (Q): N 123.134 123.134 120.619 2.515 RESID 475 (Q): HA 4.200 4.200 4.422 -0.222 RESID 475 (Q): CA 55.673 55.673 56.268 -0.595 RESID 475 (Q): CB 30.034 30.034 29.564 0.469 RESID 475 (Q): H 7.995 7.995 8.328 -0.333 RESID 476 (L): N 123.446 123.446 123.718 -0.272 RESID 476 (L): HA 4.288 4.288 4.471 -0.183 RESID 476 (L): CA 55.235 55.235 54.822 0.413 RESID 476 (L): CB 42.233 42.233 43.556 -1.323 RESID 476 (L): H 8.228 8.228 8.389 -0.161 RESID 477 (V): N 120.197 120.197 121.390 -1.193 RESID 477 (V): HA 4.050 4.050 4.807 -0.757 RESID 477 (V): CA 62.231 62.231 61.684 0.547 RESID 477 (V): CB 32.855 32.855 32.580 0.275 RESID 477 (V): H 7.907 7.907 8.372 -0.465 RESID 478 (A): N 127.433 127.433 128.601 -1.168 RESID 478 (A): HA 4.250 4.250 4.568 -0.318 RESID 478 (A): C 177.335 177.335 175.723 1.612 RESID 478 (A): CA 52.857 52.857 52.237 0.620 RESID 478 (A): CB 19.404 19.404 20.349 -0.945 RESID 478 (A): H 8.300 8.300 8.287 0.013 RESID 479 (N): N 117.882 117.882 118.023 -0.141 RESID 479 (N): CA 53.454 53.454 53.929 -0.475 RESID 479 (N): CB 39.117 39.117 39.630 -0.513 RESID 479 (N): H 8.347 8.347 8.977 -0.630 RESID 480 (S): N 116.158 116.158 117.326 -1.168 RESID 480 (S): HA 4.440 4.440 4.257 0.183 RESID 480 (S): C 174.523 174.523 176.729 -2.206 RESID 480 (S): CA 58.812 58.812 61.127 -2.315 RESID 480 (S): CB 64.086 64.086 63.151 0.935 RESID 480 (S): H 8.254 8.254 8.523 -0.269 RESID 481 (S): N 117.671 117.671 115.469 2.202 RESID 481 (S): HA 4.449 4.449 4.335 0.114 RESID 481 (S): H 8.269 8.269 8.249 0.020 RESID 483 (V): N 121.006 121.006 120.718 0.288 RESID 483 (V): HA 4.010 4.010 4.085 -0.075 RESID 483 (V): C 176.130 176.130 175.461 0.669 RESID 483 (V): CA 63.131 63.131 63.524 -0.393 RESID 483 (V): CB 32.537 32.537 32.934 -0.397 RESID 483 (V): H 8.000 8.000 7.703 0.297 RESID 484 (D): N 123.054 123.054 117.451 5.603 RESID 484 (D): HA 4.505 4.505 4.288 0.217 RESID 484 (D): CA 54.888 54.888 55.293 -0.405 RESID 484 (D): CB 41.269 41.269 38.885 2.384 RESID 484 (D): H 8.234 8.234 8.649 -0.415 RESID 485 (K): N 121.787 121.787 117.783 4.004 RESID 485 (K): HA 4.120 4.120 4.425 -0.305 RESID 485 (K): C 177.335 177.335 175.847 1.488 RESID 485 (K): CA 57.529 57.529 55.881 1.648 RESID 485 (K): CB 32.842 32.842 33.756 -0.914 RESID 485 (K): H 8.158 8.158 7.574 0.584 RESID 486 (L): N 121.787 121.787 122.974 -1.187 RESID 486 (L): HA 4.177 4.177 4.593 -0.416 RESID 486 (L): C 177.826 177.826 177.263 0.563 RESID 486 (L): CA 55.986 55.986 54.193 1.793 RESID 486 (L): CB 41.919 41.919 41.628 0.291 RESID 486 (L): H 8.081 8.081 8.477 -0.396 RESID 487 (A): N 123.514 123.514 123.477 0.037 RESID 487 (A): HA 4.134 4.134 4.158 -0.024 RESID 487 (A): C 178.540 178.540 179.201 -0.661 RESID 487 (A): CA 53.466 53.466 54.465 -0.999 RESID 487 (A): CB 18.807 18.807 18.227 0.580 RESID 487 (A): H 7.972 7.972 8.434 -0.462 RESID 488 (A): N 121.787 121.787 121.663 0.124 RESID 488 (A): H 8.004 8.004 8.262 -0.258 RESID 489 (A): N 121.702 121.702 120.374 1.328 RESID 489 (A): HA 4.171 4.171 4.124 0.047 RESID 489 (A): H 7.923 7.923 7.539 0.384 RESID 490 (L): N 119.946 119.946 117.745 2.201 RESID 490 (L): HA 4.190 4.190 4.261 -0.071 RESID 490 (L): CA 55.651 55.651 57.121 -1.470 RESID 490 (L): CB 42.513 42.513 42.104 0.409 RESID 490 (L): H 7.907 7.907 7.986 -0.079 RESID 491 (E): N 120.394 120.394 120.736 -0.342 RESID 491 (E): HA 4.177 4.177 4.130 0.047 RESID 491 (E): CA 56.911 56.911 58.920 -2.009 RESID 491 (E): CB 30.330 30.330 28.811 1.518 RESID 491 (E): H 8.034 8.034 7.649 0.385 RESID 492 (H): N 119.148 119.148 118.228 0.920 RESID 492 (H): C 174.523 174.523 175.559 -1.036 RESID 492 (H): CA 56.283 56.283 58.328 -2.045 RESID 492 (H): H 8.158 8.158 7.678 0.480 N HA C CA CB H RESID 416 (S): 1.632 0.112 -1.345 -2.517 1.673 -0.008 RESID 417 (S): -0.564 0.058 ----- -0.986 -0.165 0.970 RESID 418 (T): -0.157 -0.326 ----- 0.015 -0.171 0.290 RESID 419 (A): 1.478 -0.083 1.432 0.440 0.047 0.186 RESID 420 (I): 2.195 -0.624 0.194 4.879 1.052 0.567 RESID 422 (A): -1.508 -0.250 1.394 1.444 -0.322 -0.350 RESID 423 (L): 1.000 0.099 -0.918 0.162 0.883 0.012 RESID 424 (V): 1.589 -0.275 -0.983 1.468 0.287 0.565 RESID 425 (K): -0.378 -0.458 ----- 2.162 1.128 0.331 RESID 426 (K): 1.079 -0.347 0.315 1.123 -0.084 -0.115 RESID 427 (L): -0.303 -0.351 0.730 1.860 0.892 0.936 RESID 428 (I): -2.847 -0.034 1.190 2.080 1.145 -0.687 RESID 429 (A): 0.038 0.041 ----- 0.513 -0.739 0.533 RESID 430 (A): -2.768 -0.155 1.869 0.371 0.591 -0.500 RESID 431 (E): -0.320 -0.154 -1.031 0.285 -1.121 -0.132 RESID 432 (N): 2.471 0.263 1.233 -2.618 0.633 0.084 RESID 433 (P): ----- -0.414 ----- 0.866 -0.058 ----- RESID 434 (A): -6.240 0.260 -0.845 -1.560 0.764 -0.013 RESID 435 (K): -0.360 0.047 -3.871 -2.978 2.663 -0.323 RESID 436 (P): ----- -0.443 0.089 0.750 -0.334 ----- RESID 437 (L): 0.475 0.055 ----- -1.204 0.483 0.234 RESID 438 (S): 8.492 0.094 -0.929 -2.372 0.688 0.391 RESID 439 (D): 2.314 -0.149 2.514 3.517 -1.377 0.385 RESID 441 (K): 7.049 0.070 0.828 0.294 -1.140 0.658 RESID 442 (L): 4.475 -0.237 -1.113 1.490 1.959 0.612 RESID 443 (T): 5.101 -0.496 ----- 4.323 -0.793 -0.603 RESID 444 (S): 0.539 0.136 ----- -0.016 0.364 -0.064 RESID 445 (L): 3.378 0.012 1.829 0.726 0.191 1.060 RESID 446 (L): 3.676 -0.354 1.761 3.299 -2.612 0.608 RESID 447 (S): 2.527 -0.242 ----- 1.729 -0.775 -0.190 RESID 448 (E): 2.112 0.021 -0.063 0.424 0.036 -0.068 RESID 449 (Q): 0.139 -0.038 -1.719 -0.902 -1.733 -0.288 RESID 450 (G): 0.352 ----- -0.758 0.624 ----- 0.263 RESID 451 (I): -0.831 0.069 ----- -1.960 -0.203 -0.090 RESID 452 (M): 3.421 -0.229 ----- ----- ----- 0.147 RESID 453 (V): 4.277 0.205 -3.698 -4.107 3.162 0.313 RESID 454 (A): -0.758 0.435 -0.929 -3.876 1.792 -0.292 RESID 455 (R): 4.658 -0.074 ----- 0.415 -0.313 0.412 RESID 456 (R): -1.227 -0.255 -0.457 0.630 0.172 0.847 RESID 457 (T): -0.017 -0.160 ----- -1.367 -0.048 -1.259 RESID 458 (V): 2.463 -0.326 -0.057 1.714 -0.509 -0.360 RESID 459 (A): 2.955 -0.227 ----- 1.515 -0.082 0.301 RESID 460 (K): -1.037 -0.092 1.670 1.205 -0.609 -0.249 RESID 461 (Y): 2.183 -0.069 1.902 0.705 -0.516 -0.096 RESID 462 (R): 1.934 -0.289 0.497 2.550 -0.241 0.890 RESID 463 (E): -1.000 -0.114 3.773 0.899 -0.281 0.777 RESID 464 (S): 3.716 -0.283 ----- 4.836 0.047 0.665 RESID 465 (L): 3.838 0.099 ----- -1.161 1.568 0.004 RESID 466 (S): -1.117 -0.211 ----- 0.215 -1.229 0.153 RESID 467 (I): -0.335 -0.059 0.942 0.975 0.519 -0.476 RESID 468 (P): ----- -0.107 ----- 0.436 3.237 ----- RESID 469 (P): ----- -0.250 0.790 -0.141 -0.047 ----- RESID 470 (S): 3.014 -0.654 ----- 3.250 -0.826 -0.220 RESID 471 (N): 0.277 -0.601 ----- 2.520 -2.496 0.254 RESID 472 (Q): -3.602 0.124 ----- -0.458 1.180 -0.906 RESID 473 (R): -1.197 0.135 0.872 0.706 0.761 -0.514 RESID 474 (K): 0.027 -0.133 ----- 1.150 0.129 -0.712 RESID 475 (Q): 2.515 -0.222 ----- -0.595 0.469 -0.333 RESID 476 (L): -0.272 -0.183 ----- 0.413 -1.323 -0.161 RESID 477 (V): -1.193 -0.757 ----- 0.547 0.275 -0.465 RESID 478 (A): -1.168 -0.318 1.612 0.620 -0.945 0.013 RESID 479 (N): -0.141 ----- ----- -0.475 -0.513 -0.630 RESID 480 (S): -1.168 0.183 -2.206 -2.315 0.935 -0.269 RESID 481 (S): 2.202 0.114 ----- ----- ----- 0.020 RESID 483 (V): 0.288 -0.075 0.669 -0.393 -0.397 0.297 RESID 484 (D): 5.603 0.217 ----- -0.405 2.384 -0.415 RESID 485 (K): 4.004 -0.305 1.488 1.648 -0.914 0.584 RESID 486 (L): -1.187 -0.416 0.563 1.793 0.291 -0.396 RESID 487 (A): 0.037 -0.024 -0.661 -0.999 0.580 -0.462 RESID 488 (A): 0.124 ----- ----- ----- ----- -0.258 RESID 489 (A): 1.328 0.047 ----- ----- ----- 0.384 RESID 490 (L): 2.201 -0.071 ----- -1.470 0.409 -0.079 RESID 491 (E): -0.342 0.047 ----- -2.009 1.518 0.385 RESID 492 (H): 0.920 ----- -1.036 -2.045 ----- 0.480 DATA CS_STAT_INFO N RMS: 2.665 ppm Count: 71 Average Difference: -1.062 +/- 2.462 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 73 Average Difference: 0.122 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.535 ppm Count: 43 Average Difference: -0.153 +/- 1.546 ppm DATA CS_STAT_INFO CA RMS: 1.877 ppm Count: 71 Average Difference: -0.324 +/- 1.862 ppm DATA CS_STAT_INFO CB RMS: 1.138 ppm Count: 69 Average Difference: -0.176 +/- 1.132 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 71 Average Difference: -0.051 +/- 0.480 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 129.153 -2.674 RESID 415 (A): HA 4.280 4.280 4.439 -0.159 RESID 415 (A): C 176.888 176.888 178.283 -1.395 RESID 415 (A): CA 52.211 52.211 53.096 -0.885 RESID 415 (A): CB 19.095 19.095 19.243 -0.148 RESID 415 (A): H 8.534 8.534 8.450 0.084 RESID 416 (S): N 115.855 115.855 114.139 1.716 RESID 416 (S): HA 4.449 4.449 4.175 0.274 RESID 416 (S): C 174.791 174.791 176.115 -1.324 RESID 416 (S): CA 57.839 57.839 60.820 -2.981 RESID 416 (S): CB 64.723 64.723 62.859 1.864 RESID 416 (S): H 8.196 8.196 8.476 -0.280 RESID 417 (S): N 117.712 117.712 117.263 0.449 RESID 417 (S): HA 4.245 4.245 4.338 -0.093 RESID 417 (S): CA 60.659 60.659 60.576 0.083 RESID 417 (S): CB 63.153 63.153 63.130 0.023 RESID 417 (S): H 8.733 8.733 7.737 0.996 RESID 418 (T): N 117.253 117.253 117.443 -0.190 RESID 418 (T): HA 3.832 3.832 4.304 -0.472 RESID 418 (T): CA 65.956 65.956 65.100 0.856 RESID 418 (T): CB 68.476 68.476 69.251 -0.775 RESID 418 (T): H 7.985 7.985 7.497 0.488 RESID 419 (A): N 125.391 125.391 125.576 -0.185 RESID 419 (A): HA 4.100 4.100 4.065 0.035 RESID 419 (A): C 180.414 180.414 179.491 0.923 RESID 419 (A): CA 55.026 55.026 54.914 0.112 RESID 419 (A): CB 18.460 18.460 17.955 0.505 RESID 419 (A): H 7.799 7.799 7.557 0.242 RESID 420 (I): N 119.148 119.148 118.173 0.975 RESID 420 (I): HA 3.353 3.353 3.657 -0.304 RESID 420 (I): C 177.112 177.112 177.046 0.066 RESID 420 (I): CA 65.961 65.961 62.188 3.773 RESID 420 (I): CB 37.564 37.564 35.957 1.607 RESID 420 (I): H 8.065 8.065 7.470 0.595 RESID 422 (A): N 117.860 117.860 120.976 -3.116 RESID 422 (A): HA 4.010 4.010 4.277 -0.267 RESID 422 (A): C 180.414 180.414 179.035 1.379 RESID 422 (A): CA 55.039 55.039 53.730 1.308 RESID 422 (A): CB 18.152 18.152 18.746 -0.594 RESID 422 (A): H 7.518 7.518 7.543 -0.025 RESID 423 (L): N 120.710 120.710 120.888 -0.178 RESID 423 (L): HA 4.090 4.090 4.041 0.049 RESID 423 (L): C 178.272 178.272 178.734 -0.462 RESID 423 (L): CA 57.842 57.842 57.801 0.041 RESID 423 (L): CB 42.225 42.225 41.483 0.741 RESID 423 (L): H 7.638 7.638 7.611 0.027 RESID 424 (V): N 119.444 119.444 116.316 3.128 RESID 424 (V): HA 3.310 3.310 3.701 -0.391 RESID 424 (V): C 176.665 176.665 178.077 -1.412 RESID 424 (V): CA 68.149 68.149 66.039 2.110 RESID 424 (V): CB 31.571 31.571 31.011 0.560 RESID 424 (V): H 8.308 8.308 7.468 0.840 RESID 425 (K): N 117.138 117.138 118.942 -1.804 RESID 425 (K): HA 3.600 3.600 4.137 -0.537 RESID 425 (K): CA 60.356 60.356 58.333 2.023 RESID 425 (K): CB 32.834 32.834 32.092 0.742 RESID 425 (K): H 7.774 7.774 7.270 0.504 RESID 426 (K): N 118.718 118.718 120.434 -1.716 RESID 426 (K): HA 3.940 3.940 4.134 -0.194 RESID 426 (K): C 179.209 179.209 178.788 0.421 RESID 426 (K): CA 59.404 59.404 58.727 0.677 RESID 426 (K): CB 33.143 33.143 32.532 0.611 RESID 426 (K): H 7.780 7.780 7.543 0.237 RESID 427 (L): N 120.081 120.081 118.192 1.889 RESID 427 (L): HA 3.930 3.930 4.165 -0.235 RESID 427 (L): C 179.700 179.700 177.997 1.703 RESID 427 (L): CA 57.994 57.994 57.027 0.967 RESID 427 (L): CB 41.907 41.907 41.432 0.475 RESID 427 (L): H 8.517 8.517 7.549 0.968 RESID 428 (I): N 118.014 118.014 113.850 4.164 RESID 428 (I): HA 3.598 3.598 4.388 -0.790 RESID 428 (I): C 178.540 178.540 177.770 0.770 RESID 428 (I): CA 65.640 65.640 59.211 6.429 RESID 428 (I): CB 37.853 37.853 36.890 0.963 RESID 428 (I): H 7.848 7.848 7.347 0.501 RESID 429 (A): N 120.797 120.797 124.362 -3.565 RESID 429 (A): HA 4.065 4.065 4.087 -0.022 RESID 429 (A): CA 54.722 54.722 54.258 0.464 RESID 429 (A): CB 18.166 18.166 18.782 -0.616 RESID 429 (A): H 8.138 8.138 7.625 0.513 RESID 430 (A): N 117.269 117.269 120.948 -3.679 RESID 430 (A): HA 4.412 4.412 4.662 -0.250 RESID 430 (A): C 177.335 177.335 175.121 2.214 RESID 430 (A): CA 51.588 51.588 51.514 0.074 RESID 430 (A): CB 19.709 19.709 19.303 0.406 RESID 430 (A): H 7.017 7.017 7.911 -0.894 RESID 431 (E): N 120.710 120.710 118.943 1.767 RESID 431 (E): HA 4.200 4.200 4.479 -0.279 RESID 431 (E): C 174.791 174.791 174.123 0.668 RESID 431 (E): CA 55.648 55.648 55.780 -0.132 RESID 431 (E): CB 29.409 29.409 32.450 -3.041 RESID 431 (E): H 7.406 7.406 7.643 -0.237 RESID 432 (N): N 121.962 121.962 120.103 1.859 RESID 432 (N): HA 4.795 4.795 5.009 -0.214 RESID 432 (N): C 175.460 175.460 174.914 0.546 RESID 432 (N): CA 50.348 50.348 49.980 0.368 RESID 432 (N): CB 39.082 39.082 38.694 0.389 RESID 432 (N): H 8.847 8.847 8.678 0.169 RESID 433 (P): HA 4.260 4.260 4.451 -0.191 RESID 433 (P): CA 64.873 64.873 63.488 1.385 RESID 433 (P): CB 31.635 31.635 31.901 -0.266 RESID 434 (A): N 116.670 116.670 122.982 -6.312 RESID 434 (A): HA 4.320 4.320 4.093 0.227 RESID 434 (A): C 178.093 178.093 178.388 -0.295 RESID 434 (A): CA 52.857 52.857 54.432 -1.575 RESID 434 (A): CB 19.404 19.404 18.623 0.781 RESID 434 (A): H 7.772 7.772 7.903 -0.131 RESID 435 (K): N 118.105 118.105 118.839 -0.734 RESID 435 (K): HA 4.495 4.495 4.500 -0.004 RESID 435 (K): C 171.712 171.712 175.519 -3.807 RESID 435 (K): CA 53.766 53.766 57.008 -3.243 RESID 435 (K): CB 33.741 33.741 30.814 2.927 RESID 435 (K): H 7.876 7.876 8.406 -0.530 RESID 436 (P): HA 3.980 3.980 4.400 -0.420 RESID 436 (P): C 176.665 176.665 175.460 1.205 RESID 436 (P): CA 63.156 63.156 63.145 0.011 RESID 436 (P): CB 31.754 31.754 32.313 -0.559 RESID 437 (L): N 120.081 120.081 111.320 8.761 RESID 437 (L): HA 4.173 4.173 4.608 -0.435 RESID 437 (L): CA 54.732 54.732 54.933 -0.201 RESID 437 (L): CB 43.148 43.148 41.981 1.167 RESID 437 (L): H 8.475 8.475 8.035 0.440 RESID 438 (S): N 122.890 122.890 116.039 6.851 RESID 438 (S): HA 4.464 4.464 4.731 -0.267 RESID 438 (S): C 174.077 174.077 174.583 -0.506 RESID 438 (S): CA 57.232 57.232 57.703 -0.471 RESID 438 (S): CB 64.735 64.735 65.459 -0.724 RESID 438 (S): H 8.737 8.737 7.723 1.014 RESID 439 (D): N 122.516 122.516 123.283 -0.767 RESID 439 (D): HA 4.519 4.519 4.872 -0.353 RESID 439 (D): C 179.923 179.923 175.484 4.439 RESID 439 (D): CA 58.233 58.233 54.233 4.000 RESID 439 (D): CB 38.783 38.783 39.468 -0.685 RESID 439 (D): H 9.080 9.080 8.797 0.283 RESID 441 (K): N 126.646 126.646 122.901 3.745 RESID 441 (K): HA 4.193 4.193 4.078 0.115 RESID 441 (K): C 178.986 178.986 178.650 0.336 RESID 441 (K): CA 58.472 58.472 59.316 -0.844 RESID 441 (K): CB 31.590 31.590 32.270 -0.680 RESID 441 (K): H 8.190 8.190 8.207 -0.017 RESID 442 (L): N 119.597 119.597 115.068 4.529 RESID 442 (L): HA 3.932 3.932 4.086 -0.154 RESID 442 (L): C 178.049 178.049 178.641 -0.592 RESID 442 (L): CA 59.092 59.092 58.585 0.507 RESID 442 (L): CB 43.453 43.453 40.529 2.924 RESID 442 (L): H 8.736 8.736 8.391 0.345 RESID 443 (T): N 114.306 114.306 107.818 6.488 RESID 443 (T): HA 3.684 3.684 4.112 -0.428 RESID 443 (T): CA 68.464 68.464 65.341 3.123 RESID 443 (T): CB 67.736 67.736 67.889 -0.153 RESID 443 (T): H 7.872 7.872 8.170 -0.298 RESID 444 (S): N 119.011 119.011 118.412 0.599 RESID 444 (S): HA 4.304 4.304 4.258 0.046 RESID 444 (S): CA 61.908 61.908 61.815 0.093 RESID 444 (S): CB 63.000 63.000 62.971 0.029 RESID 444 (S): H 7.807 7.807 7.693 0.114 RESID 445 (L): N 124.290 124.290 121.650 2.640 RESID 445 (L): HA 4.065 4.065 4.046 0.019 RESID 445 (L): C 180.637 180.637 178.169 2.468 RESID 445 (L): CA 58.472 58.472 57.811 0.661 RESID 445 (L): CB 42.223 42.223 42.124 0.099 RESID 445 (L): H 8.691 8.691 7.777 0.914 RESID 446 (L): N 120.394 120.394 117.066 3.328 RESID 446 (L): HA 3.880 3.880 4.120 -0.240 RESID 446 (L): C 179.477 179.477 178.351 1.126 RESID 446 (L): CA 59.087 59.087 56.743 2.344 RESID 446 (L): CB 40.027 40.027 42.684 -2.657 RESID 446 (L): H 8.316 8.316 7.440 0.876 RESID 447 (S): N 117.100 117.100 114.484 2.616 RESID 447 (S): HA 4.150 4.150 4.441 -0.291 RESID 447 (S): CA 61.907 61.907 60.658 1.249 RESID 447 (S): CB 62.534 62.534 63.000 -0.466 RESID 447 (S): H 7.940 7.940 8.093 -0.153 RESID 448 (E): N 122.587 122.587 120.525 2.062 RESID 448 (E): HA 4.100 4.100 4.114 -0.014 RESID 448 (E): C 177.602 177.602 177.794 -0.192 RESID 448 (E): CA 59.096 59.096 58.690 0.406 RESID 448 (E): CB 29.679 29.679 29.541 0.138 RESID 448 (E): H 7.826 7.826 7.971 -0.145 RESID 449 (Q): N 115.407 115.407 115.664 -0.257 RESID 449 (Q): HA 4.451 4.451 4.466 -0.015 RESID 449 (Q): C 175.460 175.460 177.254 -1.794 RESID 449 (Q): CA 55.032 55.032 55.999 -0.967 RESID 449 (Q): CB 28.962 28.962 30.597 -1.635 RESID 449 (Q): H 7.407 7.407 7.681 -0.274 RESID 450 (G): N 106.806 106.806 105.387 1.419 RESID 450 (G): C 173.586 173.586 174.360 -0.774 RESID 450 (G): CA 45.657 45.657 45.083 0.574 RESID 450 (G): H 7.827 7.827 7.600 0.227 RESID 451 (I): N 122.265 122.265 123.833 -1.568 RESID 451 (I): HA 4.050 4.050 4.079 -0.029 RESID 451 (I): CA 60.353 60.353 61.656 -1.302 RESID 451 (I): CB 38.475 38.475 38.276 0.199 RESID 451 (I): H 7.752 7.752 7.880 -0.128 RESID 452 (M): N 127.584 127.584 120.789 6.795 RESID 452 (M): HA 4.499 4.499 4.820 -0.321 RESID 452 (M): H 8.550 8.550 8.341 0.209 RESID 453 (V): N 121.175 121.175 117.827 3.348 RESID 453 (V): HA 4.520 4.520 4.327 0.193 RESID 453 (V): C 173.363 173.363 176.515 -3.152 RESID 453 (V): CA 59.408 59.408 63.205 -3.797 RESID 453 (V): CB 35.662 35.662 32.235 3.427 RESID 453 (V): H 8.273 8.273 7.605 0.668 RESID 454 (A): N 123.836 123.836 124.568 -0.732 RESID 454 (A): HA 4.450 4.450 4.021 0.429 RESID 454 (A): C 178.763 178.763 179.778 -1.015 RESID 454 (A): CA 51.289 51.289 55.017 -3.728 RESID 454 (A): CB 20.024 20.024 18.263 1.761 RESID 454 (A): H 8.095 8.095 8.332 -0.237 RESID 455 (R): N 124.309 124.309 119.051 5.258 RESID 455 (R): HA 4.100 4.100 4.022 0.078 RESID 455 (R): CA 60.025 60.025 59.931 0.094 RESID 455 (R): CB 29.712 29.712 29.948 -0.236 RESID 455 (R): H 8.908 8.908 8.400 0.508 RESID 456 (R): N 115.733 115.733 117.595 -1.862 RESID 456 (R): HA 4.090 4.090 4.275 -0.185 RESID 456 (R): C 178.049 178.049 178.465 -0.416 RESID 456 (R): CA 58.773 58.773 58.099 0.673 RESID 456 (R): CB 29.410 29.410 29.772 -0.362 RESID 456 (R): H 8.606 8.606 7.828 0.778 RESID 457 (T): N 118.198 118.198 117.336 0.862 RESID 457 (T): HA 3.810 3.810 4.067 -0.257 RESID 457 (T): CA 65.672 65.672 67.245 -1.573 RESID 457 (T): CB 68.433 68.433 68.385 0.048 RESID 457 (T): H 7.268 7.268 8.613 -1.345 RESID 458 (V): N 123.230 123.230 120.829 2.401 RESID 458 (V): HA 3.380 3.380 3.684 -0.304 RESID 458 (V): C 177.335 177.335 177.548 -0.213 RESID 458 (V): CA 68.463 68.463 67.051 1.412 RESID 458 (V): CB 30.993 30.993 31.244 -0.251 RESID 458 (V): H 7.755 7.755 7.860 -0.105 RESID 459 (A): N 121.126 121.126 121.149 -0.023 RESID 459 (A): HA 3.900 3.900 3.967 -0.067 RESID 459 (A): CA 55.963 55.963 55.362 0.601 RESID 459 (A): CB 18.454 18.454 18.176 0.278 RESID 459 (A): H 8.138 8.138 7.593 0.545 RESID 460 (K): N 117.101 117.101 119.352 -2.251 RESID 460 (K): HA 4.020 4.020 3.949 0.071 RESID 460 (K): C 180.637 180.637 179.155 1.482 RESID 460 (K): CA 59.393 59.393 59.021 0.372 RESID 460 (K): CB 31.892 31.892 32.075 -0.183 RESID 460 (K): H 7.395 7.395 7.881 -0.486 RESID 461 (Y): N 120.077 120.077 116.096 3.981 RESID 461 (Y): HA 4.380 4.380 4.389 -0.009 RESID 461 (Y): C 179.477 179.477 178.650 0.827 RESID 461 (Y): CA 61.281 61.281 60.759 0.522 RESID 461 (Y): CB 37.847 37.847 38.300 -0.453 RESID 461 (Y): H 8.377 8.377 7.568 0.809 RESID 462 (R): N 122.298 122.298 121.373 0.925 RESID 462 (R): HA 3.775 3.775 3.951 -0.176 RESID 462 (R): C 178.763 178.763 178.563 0.200 RESID 462 (R): CA 61.578 61.578 59.566 2.012 RESID 462 (R): CB 28.842 28.842 29.950 -1.107 RESID 462 (R): H 9.036 9.036 8.461 0.575 RESID 463 (E): N 119.258 119.258 118.646 0.612 RESID 463 (E): HA 4.012 4.012 4.123 -0.111 RESID 463 (E): C 181.351 181.351 176.791 4.560 RESID 463 (E): CA 59.702 59.702 58.577 1.125 RESID 463 (E): CB 29.092 29.092 30.009 -0.916 RESID 463 (E): H 8.769 8.769 7.906 0.863 RESID 464 (S): N 117.990 117.990 111.742 6.248 RESID 464 (S): HA 4.380 4.380 4.667 -0.287 RESID 464 (S): CA 61.459 61.459 58.156 3.303 RESID 464 (S): CB 62.844 62.844 63.760 -0.916 RESID 464 (S): H 8.369 8.369 7.676 0.693 RESID 465 (L): N 123.666 123.666 120.146 3.520 RESID 465 (L): HA 4.370 4.370 4.582 -0.212 RESID 465 (L): CA 55.030 55.030 54.374 0.656 RESID 465 (L): CB 43.782 43.782 42.260 1.522 RESID 465 (L): H 7.376 7.376 8.136 -0.760 RESID 466 (S): N 112.635 112.635 115.339 -2.704 RESID 466 (S): HA 3.980 3.980 4.292 -0.312 RESID 466 (S): CA 59.069 59.069 58.625 0.444 RESID 466 (S): CB 61.339 61.339 63.231 -1.892 RESID 466 (S): H 8.172 8.172 8.190 -0.018 RESID 467 (I): N 120.858 120.858 121.435 -0.577 RESID 467 (I): HA 4.490 4.490 4.636 -0.146 RESID 467 (I): C 174.523 174.523 173.555 0.968 RESID 467 (I): CA 58.472 58.472 58.242 0.230 RESID 467 (I): CB 40.000 40.000 37.871 2.129 RESID 467 (I): H 7.329 7.329 7.805 -0.476 RESID 468 (P): HA 4.620 4.620 4.775 -0.155 RESID 468 (P): CA 62.300 62.300 62.428 -0.128 RESID 468 (P): CB 33.900 33.900 30.865 3.035 RESID 469 (P): HA 4.170 4.170 4.627 -0.457 RESID 469 (P): C 177.602 177.602 175.429 2.173 RESID 469 (P): CA 62.845 62.845 62.798 0.047 RESID 469 (P): CB 32.111 32.111 32.418 -0.307 RESID 470 (S): N 116.953 116.953 114.893 2.060 RESID 470 (S): HA 3.480 3.480 4.505 -1.026 RESID 470 (S): CA 63.331 63.331 57.936 5.395 RESID 470 (S): CB 61.937 61.937 64.325 -2.388 RESID 470 (S): H 8.554 8.554 8.129 0.425 RESID 471 (N): N 117.565 117.565 120.638 -3.073 RESID 471 (N): HA 4.373 4.373 4.668 -0.295 RESID 471 (N): CA 55.963 55.963 54.948 1.015 RESID 471 (N): CB 37.240 37.240 38.765 -1.525 RESID 471 (N): H 8.454 8.454 8.796 -0.342 RESID 472 (Q): N 117.288 117.288 117.702 -0.414 RESID 472 (Q): HA 4.334 4.334 4.363 -0.029 RESID 472 (Q): CA 56.604 56.604 56.770 -0.166 RESID 472 (Q): CB 30.011 30.011 28.062 1.949 RESID 472 (Q): H 7.607 7.607 8.610 -1.003 RESID 473 (R): N 117.974 117.974 118.195 -0.221 RESID 473 (R): HA 4.310 4.310 4.157 0.153 RESID 473 (R): C 175.951 175.951 176.792 -0.841 RESID 473 (R): CA 57.516 57.516 58.092 -0.576 RESID 473 (R): CB 30.657 30.657 29.992 0.665 RESID 473 (R): H 7.555 7.555 7.429 0.126 RESID 474 (K): N 119.507 119.507 120.170 -0.663 RESID 474 (K): HA 4.200 4.200 4.533 -0.333 RESID 474 (K): CA 57.223 57.223 54.937 2.287 RESID 474 (K): CB 33.144 33.144 32.190 0.954 RESID 474 (K): H 7.237 7.237 7.684 -0.447 RESID 475 (Q): N 123.134 123.134 119.796 3.338 RESID 475 (Q): HA 4.200 4.200 4.235 -0.035 RESID 475 (Q): CA 55.673 55.673 55.527 0.146 RESID 475 (Q): CB 30.034 30.034 29.091 0.943 RESID 475 (Q): H 7.995 7.995 7.727 0.268 RESID 476 (L): N 123.446 123.446 117.405 6.041 RESID 476 (L): HA 4.288 4.288 4.006 0.282 RESID 476 (L): CA 55.235 55.235 55.182 0.053 RESID 476 (L): CB 42.233 42.233 41.386 0.847 RESID 476 (L): H 8.228 8.228 8.497 -0.269 RESID 477 (V): N 120.197 120.197 119.063 1.134 RESID 477 (V): HA 4.050 4.050 3.901 0.149 RESID 477 (V): CA 62.231 62.231 64.084 -1.853 RESID 477 (V): CB 32.855 32.855 31.700 1.155 RESID 477 (V): H 7.907 7.907 7.790 0.117 RESID 478 (A): N 127.433 127.433 119.851 7.582 RESID 478 (A): HA 4.250 4.250 4.529 -0.279 RESID 478 (A): C 177.335 177.335 176.498 0.837 RESID 478 (A): CA 52.857 52.857 51.465 1.392 RESID 478 (A): CB 19.404 19.404 20.174 -0.770 RESID 478 (A): H 8.300 8.300 7.356 0.944 RESID 479 (N): N 117.882 117.882 118.147 -0.265 RESID 479 (N): CA 53.454 53.454 54.566 -1.112 RESID 479 (N): CB 39.117 39.117 38.647 0.470 RESID 479 (N): H 8.347 8.347 8.717 -0.370 RESID 480 (S): N 116.158 116.158 115.152 1.006 RESID 480 (S): HA 4.440 4.440 4.232 0.208 RESID 480 (S): C 174.523 174.523 176.371 -1.848 RESID 480 (S): CA 58.812 58.812 61.125 -2.313 RESID 480 (S): CB 64.086 64.086 62.557 1.528 RESID 480 (S): H 8.254 8.254 8.549 -0.295 RESID 481 (S): N 117.671 117.671 116.629 1.042 RESID 481 (S): HA 4.449 4.449 4.320 0.129 RESID 481 (S): H 8.269 8.269 7.865 0.404 RESID 483 (V): N 121.006 121.006 121.648 -0.642 RESID 483 (V): HA 4.010 4.010 3.894 0.116 RESID 483 (V): C 176.130 176.130 176.678 -0.548 RESID 483 (V): CA 63.131 63.131 64.371 -1.240 RESID 483 (V): CB 32.537 32.537 32.215 0.322 RESID 483 (V): H 8.000 8.000 8.060 -0.060 RESID 484 (D): N 123.054 123.054 115.738 7.316 RESID 484 (D): HA 4.505 4.505 4.397 0.108 RESID 484 (D): CA 54.888 54.888 55.001 -0.113 RESID 484 (D): CB 41.269 41.269 40.098 1.171 RESID 484 (D): H 8.234 8.234 8.473 -0.239 RESID 485 (K): N 121.787 121.787 120.830 0.957 RESID 485 (K): HA 4.120 4.120 4.525 -0.405 RESID 485 (K): C 177.335 177.335 176.151 1.184 RESID 485 (K): CA 57.529 57.529 56.059 1.470 RESID 485 (K): CB 32.842 32.842 32.672 0.170 RESID 485 (K): H 8.158 8.158 7.965 0.193 RESID 486 (L): N 121.787 121.787 125.305 -3.518 RESID 486 (L): HA 4.177 4.177 4.513 -0.336 RESID 486 (L): C 177.826 177.826 177.716 0.110 RESID 486 (L): CA 55.986 55.986 54.499 1.487 RESID 486 (L): CB 41.919 41.919 41.809 0.110 RESID 486 (L): H 8.081 8.081 8.495 -0.414 RESID 487 (A): N 123.514 123.514 123.522 -0.008 RESID 487 (A): HA 4.134 4.134 4.167 -0.033 RESID 487 (A): C 178.540 178.540 178.975 -0.435 RESID 487 (A): CA 53.466 53.466 54.204 -0.738 RESID 487 (A): CB 18.807 18.807 18.352 0.455 RESID 487 (A): H 7.972 7.972 8.177 -0.205 RESID 488 (A): N 121.787 121.787 120.894 0.893 RESID 488 (A): H 8.004 8.004 8.256 -0.252 RESID 489 (A): N 121.702 121.702 120.637 1.065 RESID 489 (A): HA 4.171 4.171 4.191 -0.020 RESID 489 (A): H 7.923 7.923 7.540 0.383 RESID 490 (L): N 119.946 119.946 117.329 2.617 RESID 490 (L): HA 4.190 4.190 4.050 0.140 RESID 490 (L): CA 55.651 55.651 57.035 -1.384 RESID 490 (L): CB 42.513 42.513 42.214 0.299 RESID 490 (L): H 7.907 7.907 7.404 0.503 RESID 491 (E): N 120.394 120.394 117.414 2.980 RESID 491 (E): HA 4.177 4.177 4.097 0.080 RESID 491 (E): CA 56.911 56.911 58.252 -1.341 RESID 491 (E): CB 30.330 30.330 30.415 -0.084 RESID 491 (E): H 8.034 8.034 7.688 0.346 RESID 492 (H): N 119.148 119.148 113.586 5.562 RESID 492 (H): C 174.523 174.523 172.957 1.566 RESID 492 (H): CA 56.283 56.283 55.182 1.101 RESID 492 (H): H 8.158 8.158 7.572 0.586 N HA C CA CB H RESID 416 (S): 1.716 0.274 -1.324 -2.981 1.864 -0.280 RESID 417 (S): 0.449 -0.093 ----- 0.083 0.023 0.996 RESID 418 (T): -0.190 -0.472 ----- 0.856 -0.775 0.488 RESID 419 (A): -0.185 0.035 0.923 0.112 0.505 0.242 RESID 420 (I): 0.975 -0.304 0.066 3.773 1.607 0.595 RESID 422 (A): -3.116 -0.267 1.379 1.308 -0.594 -0.025 RESID 423 (L): -0.178 0.049 -0.462 0.041 0.741 0.027 RESID 424 (V): 3.128 -0.391 -1.412 2.110 0.560 0.840 RESID 425 (K): -1.804 -0.537 ----- 2.023 0.742 0.504 RESID 426 (K): -1.716 -0.194 0.421 0.677 0.611 0.237 RESID 427 (L): 1.889 -0.235 1.703 0.967 0.475 0.968 RESID 428 (I): 4.164 -0.790 0.770 6.429 0.963 0.501 RESID 429 (A): -3.565 -0.022 ----- 0.464 -0.616 0.513 RESID 430 (A): -3.679 -0.250 2.214 0.074 0.406 -0.894 RESID 431 (E): 1.767 -0.279 0.668 -0.132 -3.041 -0.237 RESID 432 (N): 1.859 -0.214 0.546 0.368 0.389 0.169 RESID 433 (P): ----- -0.191 ----- 1.385 -0.266 ----- RESID 434 (A): -6.312 0.227 -0.295 -1.575 0.781 -0.131 RESID 435 (K): -0.734 -0.004 -3.807 -3.243 2.927 -0.530 RESID 436 (P): ----- -0.420 1.205 0.011 -0.559 ----- RESID 437 (L): 8.761 -0.435 ----- -0.201 1.167 0.440 RESID 438 (S): 6.851 -0.267 -0.506 -0.471 -0.724 1.014 RESID 439 (D): -0.767 -0.353 4.439 4.000 -0.685 0.283 RESID 441 (K): 3.745 0.115 0.336 -0.844 -0.680 -0.017 RESID 442 (L): 4.529 -0.154 -0.592 0.507 2.924 0.345 RESID 443 (T): 6.488 -0.428 ----- 3.123 -0.153 -0.298 RESID 444 (S): 0.599 0.046 ----- 0.093 0.029 0.114 RESID 445 (L): 2.640 0.019 2.468 0.661 0.099 0.914 RESID 446 (L): 3.328 -0.240 1.126 2.344 -2.657 0.876 RESID 447 (S): 2.616 -0.291 ----- 1.249 -0.466 -0.153 RESID 448 (E): 2.062 -0.014 -0.192 0.406 0.138 -0.145 RESID 449 (Q): -0.257 -0.015 -1.794 -0.967 -1.635 -0.274 RESID 450 (G): 1.419 ----- -0.774 0.574 ----- 0.227 RESID 451 (I): -1.568 -0.029 ----- -1.302 0.199 -0.128 RESID 452 (M): 6.795 -0.321 ----- ----- ----- 0.209 RESID 453 (V): 3.348 0.193 -3.152 -3.797 3.427 0.668 RESID 454 (A): -0.732 0.429 -1.015 -3.728 1.761 -0.237 RESID 455 (R): 5.258 0.078 ----- 0.094 -0.236 0.508 RESID 456 (R): -1.862 -0.185 -0.416 0.673 -0.362 0.778 RESID 457 (T): 0.862 -0.257 ----- -1.573 0.048 -1.345 RESID 458 (V): 2.401 -0.304 -0.213 1.412 -0.251 -0.105 RESID 459 (A): -0.023 -0.067 ----- 0.601 0.278 0.545 RESID 460 (K): -2.251 0.071 1.482 0.372 -0.183 -0.486 RESID 461 (Y): 3.981 -0.009 0.827 0.522 -0.453 0.809 RESID 462 (R): 0.925 -0.176 0.200 2.012 -1.107 0.575 RESID 463 (E): 0.612 -0.111 4.560 1.125 -0.916 0.863 RESID 464 (S): 6.248 -0.287 ----- 3.303 -0.916 0.693 RESID 465 (L): 3.520 -0.212 ----- 0.656 1.522 -0.760 RESID 466 (S): -2.704 -0.312 ----- 0.444 -1.892 -0.018 RESID 467 (I): -0.577 -0.146 0.968 0.230 2.129 -0.476 RESID 468 (P): ----- -0.155 ----- -0.128 3.035 ----- RESID 469 (P): ----- -0.457 2.173 0.047 -0.307 ----- RESID 470 (S): 2.060 -1.026 ----- 5.395 -2.388 0.425 RESID 471 (N): -3.073 -0.295 ----- 1.015 -1.525 -0.342 RESID 472 (Q): -0.414 -0.029 ----- -0.166 1.949 -1.003 RESID 473 (R): -0.221 0.153 -0.841 -0.576 0.665 0.126 RESID 474 (K): -0.663 -0.333 ----- 2.287 0.954 -0.447 RESID 475 (Q): 3.338 -0.035 ----- 0.146 0.943 0.268 RESID 476 (L): 6.041 0.282 ----- 0.053 0.847 -0.269 RESID 477 (V): 1.134 0.149 ----- -1.853 1.155 0.117 RESID 478 (A): 7.582 -0.279 0.837 1.392 -0.770 0.944 RESID 479 (N): -0.265 ----- ----- -1.112 0.470 -0.370 RESID 480 (S): 1.006 0.208 -1.848 -2.313 1.528 -0.295 RESID 481 (S): 1.042 0.129 ----- ----- ----- 0.404 RESID 483 (V): -0.642 0.116 -0.548 -1.240 0.322 -0.060 RESID 484 (D): 7.316 0.108 ----- -0.113 1.171 -0.239 RESID 485 (K): 0.957 -0.405 1.184 1.470 0.170 0.193 RESID 486 (L): -3.518 -0.336 0.110 1.487 0.110 -0.414 RESID 487 (A): -0.008 -0.033 -0.435 -0.738 0.455 -0.205 RESID 488 (A): 0.893 ----- ----- ----- ----- -0.252 RESID 489 (A): 1.065 -0.020 ----- ----- ----- 0.383 RESID 490 (L): 2.617 0.140 ----- -1.384 0.299 0.503 RESID 491 (E): 2.980 0.080 ----- -1.341 -0.084 0.346 RESID 492 (H): 5.562 ----- 1.566 1.101 ----- 0.586 DATA CS_STAT_INFO N RMS: 3.318 ppm Count: 71 Average Difference: -1.307 +/- 3.071 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 73 Average Difference: 0.134 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.638 ppm Count: 43 Average Difference: -0.259 +/- 1.637 ppm DATA CS_STAT_INFO CA RMS: 1.841 ppm Count: 71 Average Difference: -0.378 +/- 1.814 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 69 Average Difference: -0.232 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 71 Average Difference: -0.139 +/- 0.511 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 127.417 -0.938 RESID 415 (A): HA 4.280 4.280 4.354 -0.074 RESID 415 (A): C 176.888 176.888 178.290 -1.402 RESID 415 (A): CA 52.211 52.211 53.459 -1.248 RESID 415 (A): CB 19.095 19.095 19.273 -0.179 RESID 415 (A): H 8.534 8.534 8.579 -0.045 RESID 416 (S): N 115.855 115.855 114.251 1.604 RESID 416 (S): HA 4.449 4.449 4.359 0.090 RESID 416 (S): C 174.791 174.791 176.304 -1.513 RESID 416 (S): CA 57.839 57.839 59.858 -2.019 RESID 416 (S): CB 64.723 64.723 63.144 1.579 RESID 416 (S): H 8.196 8.196 8.242 -0.046 RESID 417 (S): N 117.712 117.712 117.375 0.337 RESID 417 (S): HA 4.245 4.245 4.245 0.000 RESID 417 (S): CA 60.659 60.659 61.649 -0.990 RESID 417 (S): CB 63.153 63.153 62.835 0.318 RESID 417 (S): H 8.733 8.733 7.725 1.008 RESID 418 (T): N 117.253 117.253 117.038 0.215 RESID 418 (T): HA 3.832 3.832 4.210 -0.378 RESID 418 (T): CA 65.956 65.956 65.180 0.776 RESID 418 (T): CB 68.476 68.476 68.607 -0.131 RESID 418 (T): H 7.985 7.985 8.297 -0.312 RESID 419 (A): N 125.391 125.391 125.429 -0.038 RESID 419 (A): HA 4.100 4.100 4.199 -0.099 RESID 419 (A): C 180.414 180.414 179.320 1.094 RESID 419 (A): CA 55.026 55.026 54.506 0.520 RESID 419 (A): CB 18.460 18.460 18.046 0.414 RESID 419 (A): H 7.799 7.799 7.297 0.502 RESID 420 (I): N 119.148 119.148 118.227 0.921 RESID 420 (I): HA 3.353 3.353 3.703 -0.350 RESID 420 (I): C 177.112 177.112 177.044 0.068 RESID 420 (I): CA 65.961 65.961 61.593 4.367 RESID 420 (I): CB 37.564 37.564 35.865 1.699 RESID 420 (I): H 8.065 8.065 7.457 0.608 RESID 422 (A): N 117.860 117.860 120.100 -2.240 RESID 422 (A): HA 4.010 4.010 4.338 -0.328 RESID 422 (A): C 180.414 180.414 178.950 1.464 RESID 422 (A): CA 55.039 55.039 53.820 1.219 RESID 422 (A): CB 18.152 18.152 19.039 -0.887 RESID 422 (A): H 7.518 7.518 7.594 -0.076 RESID 423 (L): N 120.710 120.710 120.485 0.225 RESID 423 (L): HA 4.090 4.090 4.053 0.037 RESID 423 (L): C 178.272 178.272 178.877 -0.605 RESID 423 (L): CA 57.842 57.842 57.912 -0.070 RESID 423 (L): CB 42.225 42.225 41.572 0.652 RESID 423 (L): H 7.638 7.638 7.665 -0.027 RESID 424 (V): N 119.444 119.444 116.609 2.835 RESID 424 (V): HA 3.310 3.310 3.669 -0.359 RESID 424 (V): C 176.665 176.665 177.973 -1.308 RESID 424 (V): CA 68.149 68.149 66.095 2.054 RESID 424 (V): CB 31.571 31.571 31.398 0.173 RESID 424 (V): H 8.308 8.308 7.357 0.951 RESID 425 (K): N 117.138 117.138 120.111 -2.973 RESID 425 (K): HA 3.600 3.600 4.036 -0.436 RESID 425 (K): CA 60.356 60.356 59.748 0.608 RESID 425 (K): CB 32.834 32.834 32.137 0.697 RESID 425 (K): H 7.774 7.774 7.862 -0.087 RESID 426 (K): N 118.718 118.718 120.782 -2.064 RESID 426 (K): HA 3.940 3.940 3.977 -0.037 RESID 426 (K): C 179.209 179.209 178.933 0.276 RESID 426 (K): CA 59.404 59.404 59.618 -0.214 RESID 426 (K): CB 33.143 33.143 32.190 0.953 RESID 426 (K): H 7.780 7.780 7.590 0.190 RESID 427 (L): N 120.081 120.081 117.689 2.392 RESID 427 (L): HA 3.930 3.930 3.994 -0.064 RESID 427 (L): C 179.700 179.700 179.003 0.697 RESID 427 (L): CA 57.994 57.994 57.688 0.306 RESID 427 (L): CB 41.907 41.907 41.461 0.446 RESID 427 (L): H 8.517 8.517 7.465 1.052 RESID 428 (I): N 118.014 118.014 118.238 -0.224 RESID 428 (I): HA 3.598 3.598 3.963 -0.365 RESID 428 (I): C 178.540 178.540 178.090 0.450 RESID 428 (I): CA 65.640 65.640 61.541 4.099 RESID 428 (I): CB 37.853 37.853 35.910 1.943 RESID 428 (I): H 7.848 7.848 7.501 0.347 RESID 429 (A): N 120.797 120.797 124.307 -3.510 RESID 429 (A): HA 4.065 4.065 4.079 -0.014 RESID 429 (A): CA 54.722 54.722 54.826 -0.104 RESID 429 (A): CB 18.166 18.166 18.724 -0.558 RESID 429 (A): H 8.138 8.138 7.970 0.168 RESID 430 (A): N 117.269 117.269 119.630 -2.361 RESID 430 (A): HA 4.412 4.412 4.457 -0.045 RESID 430 (A): C 177.335 177.335 175.419 1.916 RESID 430 (A): CA 51.588 51.588 51.540 0.048 RESID 430 (A): CB 19.709 19.709 19.561 0.148 RESID 430 (A): H 7.017 7.017 7.512 -0.495 RESID 431 (E): N 120.710 120.710 119.172 1.538 RESID 431 (E): HA 4.200 4.200 4.458 -0.258 RESID 431 (E): C 174.791 174.791 175.494 -0.703 RESID 431 (E): CA 55.648 55.648 55.560 0.087 RESID 431 (E): CB 29.409 29.409 30.502 -1.093 RESID 431 (E): H 7.406 7.406 7.709 -0.303 RESID 432 (N): N 121.962 121.962 121.411 0.551 RESID 432 (N): HA 4.795 4.795 4.988 -0.193 RESID 432 (N): C 175.460 175.460 173.940 1.520 RESID 432 (N): CA 50.348 50.348 51.525 -1.177 RESID 432 (N): CB 39.082 39.082 39.469 -0.388 RESID 432 (N): H 8.847 8.847 8.616 0.231 RESID 433 (P): HA 4.260 4.260 4.294 -0.034 RESID 433 (P): CA 64.873 64.873 64.600 0.273 RESID 433 (P): CB 31.635 31.635 32.330 -0.695 RESID 434 (A): N 116.670 116.670 121.515 -4.845 RESID 434 (A): HA 4.320 4.320 3.953 0.367 RESID 434 (A): C 178.093 178.093 178.386 -0.293 RESID 434 (A): CA 52.857 52.857 53.888 -1.030 RESID 434 (A): CB 19.404 19.404 17.011 2.393 RESID 434 (A): H 7.772 7.772 8.312 -0.540 RESID 435 (K): N 118.105 118.105 121.219 -3.114 RESID 435 (K): HA 4.495 4.495 4.453 0.042 RESID 435 (K): C 171.712 171.712 175.419 -3.707 RESID 435 (K): CA 53.766 53.766 56.917 -3.151 RESID 435 (K): CB 33.741 33.741 32.019 1.722 RESID 435 (K): H 7.876 7.876 8.328 -0.452 RESID 436 (P): HA 3.980 3.980 4.435 -0.455 RESID 436 (P): C 176.665 176.665 175.639 1.026 RESID 436 (P): CA 63.156 63.156 62.625 0.531 RESID 436 (P): CB 31.754 31.754 32.288 -0.535 RESID 437 (L): N 120.081 120.081 119.589 0.492 RESID 437 (L): HA 4.173 4.173 4.552 -0.379 RESID 437 (L): CA 54.732 54.732 53.453 1.279 RESID 437 (L): CB 43.148 43.148 43.747 -0.599 RESID 437 (L): H 8.475 8.475 8.113 0.362 RESID 438 (S): N 122.890 122.890 115.966 6.924 RESID 438 (S): HA 4.464 4.464 4.335 0.129 RESID 438 (S): C 174.077 174.077 174.620 -0.543 RESID 438 (S): CA 57.232 57.232 59.436 -2.204 RESID 438 (S): CB 64.735 64.735 63.691 1.044 RESID 438 (S): H 8.737 8.737 8.370 0.367 RESID 439 (D): N 122.516 122.516 117.291 5.225 RESID 439 (D): HA 4.519 4.519 4.448 0.071 RESID 439 (D): C 179.923 179.923 175.340 4.583 RESID 439 (D): CA 58.233 58.233 56.004 2.229 RESID 439 (D): CB 38.783 38.783 39.606 -0.823 RESID 439 (D): H 9.080 9.080 8.868 0.212 RESID 441 (K): N 126.646 126.646 121.570 5.076 RESID 441 (K): HA 4.193 4.193 4.312 -0.119 RESID 441 (K): C 178.986 178.986 178.473 0.513 RESID 441 (K): CA 58.472 58.472 58.483 -0.010 RESID 441 (K): CB 31.590 31.590 32.604 -1.014 RESID 441 (K): H 8.190 8.190 8.387 -0.197 RESID 442 (L): N 119.597 119.597 116.756 2.841 RESID 442 (L): HA 3.932 3.932 4.083 -0.151 RESID 442 (L): C 178.049 178.049 178.624 -0.575 RESID 442 (L): CA 59.092 59.092 58.383 0.709 RESID 442 (L): CB 43.453 43.453 40.422 3.031 RESID 442 (L): H 8.736 8.736 8.272 0.464 RESID 443 (T): N 114.306 114.306 110.832 3.474 RESID 443 (T): HA 3.684 3.684 4.029 -0.344 RESID 443 (T): CA 68.464 68.464 65.537 2.927 RESID 443 (T): CB 67.736 67.736 68.114 -0.378 RESID 443 (T): H 7.872 7.872 8.279 -0.407 RESID 444 (S): N 119.011 119.011 119.499 -0.488 RESID 444 (S): HA 4.304 4.304 4.123 0.181 RESID 444 (S): CA 61.908 61.908 61.939 -0.031 RESID 444 (S): CB 63.000 63.000 62.879 0.121 RESID 444 (S): H 7.807 7.807 7.835 -0.028 RESID 445 (L): N 124.290 124.290 121.562 2.728 RESID 445 (L): HA 4.065 4.065 4.034 0.031 RESID 445 (L): C 180.637 180.637 178.007 2.630 RESID 445 (L): CA 58.472 58.472 57.898 0.574 RESID 445 (L): CB 42.223 42.223 41.962 0.262 RESID 445 (L): H 8.691 8.691 7.603 1.088 RESID 446 (L): N 120.394 120.394 117.340 3.054 RESID 446 (L): HA 3.880 3.880 4.192 -0.312 RESID 446 (L): C 179.477 179.477 178.560 0.917 RESID 446 (L): CA 59.087 59.087 56.913 2.174 RESID 446 (L): CB 40.027 40.027 42.568 -2.541 RESID 446 (L): H 8.316 8.316 7.298 1.018 RESID 447 (S): N 117.100 117.100 114.122 2.978 RESID 447 (S): HA 4.150 4.150 4.427 -0.277 RESID 447 (S): CA 61.907 61.907 60.177 1.730 RESID 447 (S): CB 62.534 62.534 63.094 -0.560 RESID 447 (S): H 7.940 7.940 8.196 -0.256 RESID 448 (E): N 122.587 122.587 120.616 1.971 RESID 448 (E): HA 4.100 4.100 4.102 -0.002 RESID 448 (E): C 177.602 177.602 177.875 -0.273 RESID 448 (E): CA 59.096 59.096 58.742 0.354 RESID 448 (E): CB 29.679 29.679 29.563 0.116 RESID 448 (E): H 7.826 7.826 8.010 -0.184 RESID 449 (Q): N 115.407 115.407 115.526 -0.119 RESID 449 (Q): HA 4.451 4.451 4.475 -0.024 RESID 449 (Q): C 175.460 175.460 177.204 -1.744 RESID 449 (Q): CA 55.032 55.032 55.984 -0.952 RESID 449 (Q): CB 28.962 28.962 30.596 -1.634 RESID 449 (Q): H 7.407 7.407 7.701 -0.294 RESID 450 (G): N 106.806 106.806 106.701 0.105 RESID 450 (G): C 173.586 173.586 174.692 -1.106 RESID 450 (G): CA 45.657 45.657 44.927 0.730 RESID 450 (G): H 7.827 7.827 7.545 0.282 RESID 451 (I): N 122.265 122.265 123.398 -1.133 RESID 451 (I): HA 4.050 4.050 4.054 -0.004 RESID 451 (I): CA 60.353 60.353 61.780 -1.427 RESID 451 (I): CB 38.475 38.475 37.984 0.491 RESID 451 (I): H 7.752 7.752 7.816 -0.064 RESID 452 (M): N 127.584 127.584 121.561 6.023 RESID 452 (M): HA 4.499 4.499 4.826 -0.327 RESID 452 (M): H 8.550 8.550 8.347 0.203 RESID 453 (V): N 121.175 121.175 117.608 3.567 RESID 453 (V): HA 4.520 4.520 4.292 0.228 RESID 453 (V): C 173.363 173.363 176.484 -3.121 RESID 453 (V): CA 59.408 59.408 62.432 -3.024 RESID 453 (V): CB 35.662 35.662 32.797 2.865 RESID 453 (V): H 8.273 8.273 7.598 0.675 RESID 454 (A): N 123.836 123.836 123.924 -0.088 RESID 454 (A): HA 4.450 4.450 4.002 0.448 RESID 454 (A): C 178.763 178.763 179.630 -0.867 RESID 454 (A): CA 51.289 51.289 55.037 -3.748 RESID 454 (A): CB 20.024 20.024 18.018 2.006 RESID 454 (A): H 8.095 8.095 8.467 -0.372 RESID 455 (R): N 124.309 124.309 117.998 6.311 RESID 455 (R): HA 4.100 4.100 4.000 0.100 RESID 455 (R): CA 60.025 60.025 59.416 0.609 RESID 455 (R): CB 29.712 29.712 29.457 0.255 RESID 455 (R): H 8.908 8.908 8.291 0.617 RESID 456 (R): N 115.733 115.733 118.764 -3.031 RESID 456 (R): HA 4.090 4.090 4.291 -0.201 RESID 456 (R): C 178.049 178.049 178.463 -0.414 RESID 456 (R): CA 58.773 58.773 57.976 0.797 RESID 456 (R): CB 29.410 29.410 30.073 -0.663 RESID 456 (R): H 8.606 8.606 7.769 0.837 RESID 457 (T): N 118.198 118.198 117.747 0.451 RESID 457 (T): HA 3.810 3.810 3.792 0.018 RESID 457 (T): CA 65.672 65.672 67.526 -1.854 RESID 457 (T): CB 68.433 68.433 68.644 -0.211 RESID 457 (T): H 7.268 7.268 8.606 -1.338 RESID 458 (V): N 123.230 123.230 120.623 2.607 RESID 458 (V): HA 3.380 3.380 3.672 -0.292 RESID 458 (V): C 177.335 177.335 177.363 -0.028 RESID 458 (V): CA 68.463 68.463 66.389 2.074 RESID 458 (V): CB 30.993 30.993 31.527 -0.534 RESID 458 (V): H 7.755 7.755 7.751 0.004 RESID 459 (A): N 121.126 121.126 121.040 0.086 RESID 459 (A): HA 3.900 3.900 3.993 -0.093 RESID 459 (A): CA 55.963 55.963 54.921 1.042 RESID 459 (A): CB 18.454 18.454 18.089 0.365 RESID 459 (A): H 8.138 8.138 7.781 0.357 RESID 460 (K): N 117.101 117.101 119.008 -1.907 RESID 460 (K): HA 4.020 4.020 3.956 0.064 RESID 460 (K): C 180.637 180.637 178.861 1.776 RESID 460 (K): CA 59.393 59.393 59.226 0.167 RESID 460 (K): CB 31.892 31.892 32.446 -0.554 RESID 460 (K): H 7.395 7.395 7.970 -0.575 RESID 461 (Y): N 120.077 120.077 116.244 3.833 RESID 461 (Y): HA 4.380 4.380 4.487 -0.107 RESID 461 (Y): C 179.477 179.477 177.948 1.529 RESID 461 (Y): CA 61.281 61.281 59.236 2.046 RESID 461 (Y): CB 37.847 37.847 38.200 -0.353 RESID 461 (Y): H 8.377 8.377 7.882 0.495 RESID 462 (R): N 122.298 122.298 121.902 0.396 RESID 462 (R): HA 3.775 3.775 3.875 -0.100 RESID 462 (R): C 178.763 178.763 178.126 0.637 RESID 462 (R): CA 61.578 61.578 59.950 1.628 RESID 462 (R): CB 28.842 28.842 29.773 -0.931 RESID 462 (R): H 9.036 9.036 8.275 0.761 RESID 463 (E): N 119.258 119.258 118.743 0.515 RESID 463 (E): HA 4.012 4.012 4.129 -0.117 RESID 463 (E): C 181.351 181.351 177.388 3.963 RESID 463 (E): CA 59.702 59.702 58.685 1.017 RESID 463 (E): CB 29.092 29.092 29.821 -0.729 RESID 463 (E): H 8.769 8.769 7.880 0.889 RESID 464 (S): N 117.990 117.990 112.930 5.060 RESID 464 (S): HA 4.380 4.380 4.617 -0.237 RESID 464 (S): CA 61.459 61.459 57.476 3.983 RESID 464 (S): CB 62.844 62.844 63.532 -0.688 RESID 464 (S): H 8.369 8.369 7.730 0.639 RESID 465 (L): N 123.666 123.666 120.508 3.158 RESID 465 (L): HA 4.370 4.370 4.219 0.151 RESID 465 (L): CA 55.030 55.030 56.550 -1.520 RESID 465 (L): CB 43.782 43.782 42.020 1.762 RESID 465 (L): H 7.376 7.376 7.524 -0.148 RESID 466 (S): N 112.635 112.635 113.520 -0.885 RESID 466 (S): HA 3.980 3.980 4.074 -0.094 RESID 466 (S): CA 59.069 59.069 58.573 0.496 RESID 466 (S): CB 61.339 61.339 62.761 -1.422 RESID 466 (S): H 8.172 8.172 8.364 -0.192 RESID 467 (I): N 120.858 120.858 121.116 -0.258 RESID 467 (I): HA 4.490 4.490 4.111 0.379 RESID 467 (I): C 174.523 174.523 174.334 0.189 RESID 467 (I): CA 58.472 58.472 60.602 -2.130 RESID 467 (I): CB 40.000 40.000 38.774 1.226 RESID 467 (I): H 7.329 7.329 8.023 -0.694 RESID 468 (P): HA 4.620 4.620 4.709 -0.089 RESID 468 (P): CA 62.300 62.300 61.479 0.821 RESID 468 (P): CB 33.900 33.900 31.166 2.734 RESID 469 (P): HA 4.170 4.170 4.469 -0.299 RESID 469 (P): C 177.602 177.602 177.382 0.220 RESID 469 (P): CA 62.845 62.845 62.833 0.012 RESID 469 (P): CB 32.111 32.111 32.338 -0.227 RESID 470 (S): N 116.953 116.953 113.748 3.205 RESID 470 (S): HA 3.480 3.480 4.175 -0.695 RESID 470 (S): CA 63.331 63.331 59.810 3.521 RESID 470 (S): CB 61.937 61.937 62.991 -1.054 RESID 470 (S): H 8.554 8.554 8.721 -0.167 RESID 471 (N): N 117.565 117.565 117.343 0.222 RESID 471 (N): HA 4.373 4.373 4.963 -0.590 RESID 471 (N): CA 55.963 55.963 53.286 2.677 RESID 471 (N): CB 37.240 37.240 39.222 -1.982 RESID 471 (N): H 8.454 8.454 8.287 0.167 RESID 472 (Q): N 117.288 117.288 119.478 -2.190 RESID 472 (Q): HA 4.334 4.334 4.370 -0.036 RESID 472 (Q): CA 56.604 56.604 56.219 0.385 RESID 472 (Q): CB 30.011 30.011 29.252 0.759 RESID 472 (Q): H 7.607 7.607 8.086 -0.479 RESID 473 (R): N 117.974 117.974 118.793 -0.819 RESID 473 (R): HA 4.310 4.310 4.209 0.101 RESID 473 (R): C 175.951 175.951 174.968 0.983 RESID 473 (R): CA 57.516 57.516 56.734 0.782 RESID 473 (R): CB 30.657 30.657 29.950 0.707 RESID 473 (R): H 7.555 7.555 8.039 -0.484 RESID 474 (K): N 119.507 119.507 119.327 0.180 RESID 474 (K): HA 4.200 4.200 4.359 -0.159 RESID 474 (K): CA 57.223 57.223 56.207 1.016 RESID 474 (K): CB 33.144 33.144 32.828 0.316 RESID 474 (K): H 7.237 7.237 7.787 -0.550 RESID 475 (Q): N 123.134 123.134 120.179 2.955 RESID 475 (Q): HA 4.200 4.200 4.473 -0.273 RESID 475 (Q): CA 55.673 55.673 55.152 0.521 RESID 475 (Q): CB 30.034 30.034 29.446 0.588 RESID 475 (Q): H 7.995 7.995 7.950 0.045 RESID 476 (L): N 123.446 123.446 119.699 3.747 RESID 476 (L): HA 4.288 4.288 4.054 0.234 RESID 476 (L): CA 55.235 55.235 55.550 -0.315 RESID 476 (L): CB 42.233 42.233 42.573 -0.340 RESID 476 (L): H 8.228 8.228 8.334 -0.106 RESID 477 (V): N 120.197 120.197 118.984 1.213 RESID 477 (V): HA 4.050 4.050 4.512 -0.462 RESID 477 (V): CA 62.231 62.231 61.617 0.614 RESID 477 (V): CB 32.855 32.855 34.172 -1.317 RESID 477 (V): H 7.907 7.907 8.134 -0.227 RESID 478 (A): N 127.433 127.433 123.607 3.826 RESID 478 (A): HA 4.250 4.250 4.615 -0.365 RESID 478 (A): C 177.335 177.335 176.441 0.894 RESID 478 (A): CA 52.857 52.857 51.696 1.161 RESID 478 (A): CB 19.404 19.404 21.197 -1.792 RESID 478 (A): H 8.300 8.300 8.182 0.118 RESID 479 (N): N 117.882 117.882 118.413 -0.531 RESID 479 (N): CA 53.454 53.454 55.247 -1.793 RESID 479 (N): CB 39.117 39.117 38.670 0.447 RESID 479 (N): H 8.347 8.347 8.763 -0.416 RESID 480 (S): N 116.158 116.158 115.713 0.445 RESID 480 (S): HA 4.440 4.440 4.439 0.001 RESID 480 (S): C 174.523 174.523 175.442 -0.919 RESID 480 (S): CA 58.812 58.812 59.988 -1.176 RESID 480 (S): CB 64.086 64.086 63.207 0.879 RESID 480 (S): H 8.254 8.254 8.228 0.026 RESID 481 (S): N 117.671 117.671 116.135 1.536 RESID 481 (S): HA 4.449 4.449 4.292 0.157 RESID 481 (S): H 8.269 8.269 8.051 0.218 RESID 483 (V): N 121.006 121.006 117.522 3.484 RESID 483 (V): HA 4.010 4.010 4.402 -0.392 RESID 483 (V): C 176.130 176.130 175.586 0.544 RESID 483 (V): CA 63.131 63.131 61.775 1.356 RESID 483 (V): CB 32.537 32.537 32.690 -0.153 RESID 483 (V): H 8.000 8.000 7.324 0.676 RESID 484 (D): N 123.054 123.054 119.223 3.831 RESID 484 (D): HA 4.505 4.505 4.392 0.113 RESID 484 (D): CA 54.888 54.888 55.026 -0.138 RESID 484 (D): CB 41.269 41.269 40.308 0.961 RESID 484 (D): H 8.234 8.234 8.440 -0.206 RESID 485 (K): N 121.787 121.787 120.346 1.441 RESID 485 (K): HA 4.120 4.120 4.403 -0.283 RESID 485 (K): C 177.335 177.335 176.754 0.581 RESID 485 (K): CA 57.529 57.529 55.921 1.608 RESID 485 (K): CB 32.842 32.842 33.176 -0.334 RESID 485 (K): H 8.158 8.158 7.937 0.221 RESID 486 (L): N 121.787 121.787 124.375 -2.588 RESID 486 (L): HA 4.177 4.177 4.626 -0.449 RESID 486 (L): C 177.826 177.826 176.969 0.857 RESID 486 (L): CA 55.986 55.986 54.648 1.338 RESID 486 (L): CB 41.919 41.919 42.288 -0.369 RESID 486 (L): H 8.081 8.081 8.421 -0.340 RESID 487 (A): N 123.514 123.514 122.414 1.100 RESID 487 (A): HA 4.134 4.134 4.151 -0.017 RESID 487 (A): C 178.540 178.540 178.955 -0.415 RESID 487 (A): CA 53.466 53.466 54.260 -0.794 RESID 487 (A): CB 18.807 18.807 18.667 0.140 RESID 487 (A): H 7.972 7.972 7.956 0.016 RESID 488 (A): N 121.787 121.787 120.820 0.967 RESID 488 (A): H 8.004 8.004 8.063 -0.059 RESID 489 (A): N 121.702 121.702 120.950 0.752 RESID 489 (A): HA 4.171 4.171 3.197 0.974 RESID 489 (A): H 7.923 7.923 8.047 -0.124 RESID 490 (L): N 119.946 119.946 117.860 2.086 RESID 490 (L): HA 4.190 4.190 4.078 0.112 RESID 490 (L): CA 55.651 55.651 56.819 -1.168 RESID 490 (L): CB 42.513 42.513 42.316 0.198 RESID 490 (L): H 7.907 7.907 7.703 0.204 RESID 491 (E): N 120.394 120.394 116.324 4.070 RESID 491 (E): HA 4.177 4.177 4.367 -0.190 RESID 491 (E): CA 56.911 56.911 55.659 1.252 RESID 491 (E): CB 30.330 30.330 29.321 1.009 RESID 491 (E): H 8.034 8.034 7.580 0.454 RESID 492 (H): N 119.148 119.148 118.833 0.315 RESID 492 (H): C 174.523 174.523 175.402 -0.879 RESID 492 (H): CA 56.283 56.283 56.590 -0.307 RESID 492 (H): H 8.158 8.158 7.309 0.849 N HA C CA CB H RESID 416 (S): 1.604 0.090 -1.513 -2.019 1.579 -0.046 RESID 417 (S): 0.337 0.000 ----- -0.990 0.318 1.008 RESID 418 (T): 0.215 -0.378 ----- 0.776 -0.131 -0.312 RESID 419 (A): -0.038 -0.099 1.094 0.520 0.414 0.502 RESID 420 (I): 0.921 -0.350 0.068 4.367 1.699 0.608 RESID 422 (A): -2.240 -0.328 1.464 1.219 -0.887 -0.076 RESID 423 (L): 0.225 0.037 -0.605 -0.070 0.652 -0.027 RESID 424 (V): 2.835 -0.359 -1.308 2.054 0.173 0.951 RESID 425 (K): -2.973 -0.436 ----- 0.608 0.697 -0.087 RESID 426 (K): -2.064 -0.037 0.276 -0.214 0.953 0.190 RESID 427 (L): 2.392 -0.064 0.697 0.306 0.446 1.052 RESID 428 (I): -0.224 -0.365 0.450 4.099 1.943 0.347 RESID 429 (A): -3.510 -0.014 ----- -0.104 -0.558 0.168 RESID 430 (A): -2.361 -0.045 1.916 0.048 0.148 -0.495 RESID 431 (E): 1.538 -0.258 -0.703 0.087 -1.093 -0.303 RESID 432 (N): 0.551 -0.193 1.520 -1.177 -0.388 0.231 RESID 433 (P): ----- -0.034 ----- 0.273 -0.695 ----- RESID 434 (A): -4.845 0.367 -0.293 -1.030 2.393 -0.540 RESID 435 (K): -3.114 0.042 -3.707 -3.151 1.722 -0.452 RESID 436 (P): ----- -0.455 1.026 0.531 -0.535 ----- RESID 437 (L): 0.492 -0.379 ----- 1.279 -0.599 0.362 RESID 438 (S): 6.924 0.129 -0.543 -2.204 1.044 0.367 RESID 439 (D): 5.225 0.071 4.583 2.229 -0.823 0.212 RESID 441 (K): 5.076 -0.119 0.513 -0.010 -1.014 -0.197 RESID 442 (L): 2.841 -0.151 -0.575 0.709 3.031 0.464 RESID 443 (T): 3.474 -0.344 ----- 2.927 -0.378 -0.407 RESID 444 (S): -0.488 0.181 ----- -0.031 0.121 -0.028 RESID 445 (L): 2.728 0.031 2.630 0.574 0.262 1.088 RESID 446 (L): 3.054 -0.312 0.917 2.174 -2.541 1.018 RESID 447 (S): 2.978 -0.277 ----- 1.730 -0.560 -0.256 RESID 448 (E): 1.971 -0.002 -0.273 0.354 0.116 -0.184 RESID 449 (Q): -0.119 -0.024 -1.744 -0.952 -1.634 -0.294 RESID 450 (G): 0.105 ----- -1.106 0.730 ----- 0.282 RESID 451 (I): -1.133 -0.004 ----- -1.427 0.491 -0.064 RESID 452 (M): 6.023 -0.327 ----- ----- ----- 0.203 RESID 453 (V): 3.567 0.228 -3.121 -3.024 2.865 0.675 RESID 454 (A): -0.088 0.448 -0.867 -3.748 2.006 -0.372 RESID 455 (R): 6.311 0.100 ----- 0.609 0.255 0.617 RESID 456 (R): -3.031 -0.201 -0.414 0.797 -0.663 0.837 RESID 457 (T): 0.451 0.018 ----- -1.854 -0.211 -1.338 RESID 458 (V): 2.607 -0.292 -0.028 2.074 -0.534 0.004 RESID 459 (A): 0.086 -0.093 ----- 1.042 0.365 0.357 RESID 460 (K): -1.907 0.064 1.776 0.167 -0.554 -0.575 RESID 461 (Y): 3.833 -0.107 1.529 2.046 -0.353 0.495 RESID 462 (R): 0.396 -0.100 0.637 1.628 -0.931 0.761 RESID 463 (E): 0.515 -0.117 3.963 1.017 -0.729 0.889 RESID 464 (S): 5.060 -0.237 ----- 3.983 -0.688 0.639 RESID 465 (L): 3.158 0.151 ----- -1.520 1.762 -0.148 RESID 466 (S): -0.885 -0.094 ----- 0.496 -1.422 -0.192 RESID 467 (I): -0.258 0.379 0.189 -2.130 1.226 -0.694 RESID 468 (P): ----- -0.089 ----- 0.821 2.734 ----- RESID 469 (P): ----- -0.299 0.220 0.012 -0.227 ----- RESID 470 (S): 3.205 -0.695 ----- 3.521 -1.054 -0.167 RESID 471 (N): 0.222 -0.590 ----- 2.677 -1.982 0.167 RESID 472 (Q): -2.190 -0.036 ----- 0.385 0.759 -0.479 RESID 473 (R): -0.819 0.101 0.983 0.782 0.707 -0.484 RESID 474 (K): 0.180 -0.159 ----- 1.016 0.316 -0.550 RESID 475 (Q): 2.955 -0.273 ----- 0.521 0.588 0.045 RESID 476 (L): 3.747 0.234 ----- -0.315 -0.340 -0.106 RESID 477 (V): 1.213 -0.462 ----- 0.614 -1.317 -0.227 RESID 478 (A): 3.826 -0.365 0.894 1.161 -1.792 0.118 RESID 479 (N): -0.531 ----- ----- -1.793 0.447 -0.416 RESID 480 (S): 0.445 0.001 -0.919 -1.176 0.879 0.026 RESID 481 (S): 1.536 0.157 ----- ----- ----- 0.218 RESID 483 (V): 3.484 -0.392 0.544 1.356 -0.153 0.676 RESID 484 (D): 3.831 0.113 ----- -0.138 0.961 -0.206 RESID 485 (K): 1.441 -0.283 0.581 1.608 -0.334 0.221 RESID 486 (L): -2.588 -0.449 0.857 1.338 -0.369 -0.340 RESID 487 (A): 1.100 -0.017 -0.415 -0.794 0.140 0.016 RESID 488 (A): 0.967 ----- ----- ----- ----- -0.059 RESID 489 (A): 0.752 0.974 ----- ----- ----- -0.124 RESID 490 (L): 2.086 0.112 ----- -1.168 0.198 0.204 RESID 491 (E): 4.070 -0.190 ----- 1.252 1.009 0.454 RESID 492 (H): 0.315 ----- -0.879 -0.307 ----- 0.849 DATA CS_STAT_INFO N RMS: 2.705 ppm Count: 71 Average Difference: -1.078 +/- 2.499 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 73 Average Difference: 0.093 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.548 ppm Count: 43 Average Difference: -0.207 +/- 1.552 ppm DATA CS_STAT_INFO CA RMS: 1.666 ppm Count: 71 Average Difference: -0.365 +/- 1.637 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 69 Average Difference: -0.141 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 71 Average Difference: -0.099 +/- 0.488 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 122.416 4.063 RESID 415 (A): HA 4.280 4.280 4.338 -0.058 RESID 415 (A): C 176.888 176.888 179.165 -2.277 RESID 415 (A): CA 52.211 52.211 53.744 -1.533 RESID 415 (A): CB 19.095 19.095 18.794 0.301 RESID 415 (A): H 8.534 8.534 8.296 0.238 RESID 416 (S): N 115.855 115.855 114.791 1.064 RESID 416 (S): HA 4.449 4.449 4.337 0.112 RESID 416 (S): C 174.791 174.791 175.961 -1.170 RESID 416 (S): CA 57.839 57.839 60.020 -2.181 RESID 416 (S): CB 64.723 64.723 63.210 1.513 RESID 416 (S): H 8.196 8.196 8.230 -0.034 RESID 417 (S): N 117.712 117.712 116.816 0.896 RESID 417 (S): HA 4.245 4.245 4.267 -0.022 RESID 417 (S): CA 60.659 60.659 60.749 -0.090 RESID 417 (S): CB 63.153 63.153 63.058 0.095 RESID 417 (S): H 8.733 8.733 7.759 0.974 RESID 418 (T): N 117.253 117.253 116.454 0.799 RESID 418 (T): HA 3.832 3.832 4.361 -0.529 RESID 418 (T): CA 65.956 65.956 64.018 1.938 RESID 418 (T): CB 68.476 68.476 68.869 -0.393 RESID 418 (T): H 7.985 7.985 7.506 0.479 RESID 419 (A): N 125.391 125.391 124.456 0.935 RESID 419 (A): HA 4.100 4.100 4.123 -0.023 RESID 419 (A): C 180.414 180.414 179.829 0.585 RESID 419 (A): CA 55.026 55.026 54.701 0.325 RESID 419 (A): CB 18.460 18.460 18.254 0.206 RESID 419 (A): H 7.799 7.799 7.687 0.112 RESID 420 (I): N 119.148 119.148 117.707 1.441 RESID 420 (I): HA 3.353 3.353 3.809 -0.456 RESID 420 (I): C 177.112 177.112 176.711 0.401 RESID 420 (I): CA 65.961 65.961 62.496 3.465 RESID 420 (I): CB 37.564 37.564 37.376 0.188 RESID 420 (I): H 8.065 8.065 7.437 0.628 RESID 422 (A): N 117.860 117.860 120.298 -2.438 RESID 422 (A): HA 4.010 4.010 4.279 -0.269 RESID 422 (A): C 180.414 180.414 179.338 1.076 RESID 422 (A): CA 55.039 55.039 53.755 1.284 RESID 422 (A): CB 18.152 18.152 18.710 -0.558 RESID 422 (A): H 7.518 7.518 7.358 0.160 RESID 423 (L): N 120.710 120.710 121.617 -0.907 RESID 423 (L): HA 4.090 4.090 3.988 0.102 RESID 423 (L): C 178.272 178.272 178.861 -0.589 RESID 423 (L): CA 57.842 57.842 57.962 -0.120 RESID 423 (L): CB 42.225 42.225 41.275 0.950 RESID 423 (L): H 7.638 7.638 7.317 0.321 RESID 424 (V): N 119.444 119.444 114.449 4.995 RESID 424 (V): HA 3.310 3.310 3.708 -0.398 RESID 424 (V): C 176.665 176.665 176.954 -0.289 RESID 424 (V): CA 68.149 68.149 65.343 2.806 RESID 424 (V): CB 31.571 31.571 31.262 0.309 RESID 424 (V): H 8.308 8.308 7.310 0.998 RESID 425 (K): N 117.138 117.138 118.229 -1.091 RESID 425 (K): HA 3.600 3.600 4.156 -0.556 RESID 425 (K): CA 60.356 60.356 58.433 1.923 RESID 425 (K): CB 32.834 32.834 32.632 0.202 RESID 425 (K): H 7.774 7.774 7.192 0.582 RESID 426 (K): N 118.718 118.718 121.007 -2.289 RESID 426 (K): HA 3.940 3.940 4.027 -0.087 RESID 426 (K): C 179.209 179.209 179.168 0.041 RESID 426 (K): CA 59.404 59.404 59.327 0.077 RESID 426 (K): CB 33.143 33.143 32.170 0.973 RESID 426 (K): H 7.780 7.780 7.774 0.006 RESID 427 (L): N 120.081 120.081 117.225 2.856 RESID 427 (L): HA 3.930 3.930 4.129 -0.199 RESID 427 (L): C 179.700 179.700 178.070 1.630 RESID 427 (L): CA 57.994 57.994 57.277 0.717 RESID 427 (L): CB 41.907 41.907 40.999 0.908 RESID 427 (L): H 8.517 8.517 7.615 0.902 RESID 428 (I): N 118.014 118.014 116.966 1.048 RESID 428 (I): HA 3.598 3.598 4.111 -0.513 RESID 428 (I): C 178.540 178.540 177.863 0.677 RESID 428 (I): CA 65.640 65.640 62.707 2.933 RESID 428 (I): CB 37.853 37.853 39.009 -1.156 RESID 428 (I): H 7.848 7.848 8.196 -0.348 RESID 429 (A): N 120.797 120.797 124.104 -3.307 RESID 429 (A): HA 4.065 4.065 4.061 0.004 RESID 429 (A): CA 54.722 54.722 54.667 0.055 RESID 429 (A): CB 18.166 18.166 18.817 -0.651 RESID 429 (A): H 8.138 8.138 8.277 -0.139 RESID 430 (A): N 117.269 117.269 120.733 -3.464 RESID 430 (A): HA 4.412 4.412 4.465 -0.053 RESID 430 (A): C 177.335 177.335 176.954 0.381 RESID 430 (A): CA 51.588 51.588 51.896 -0.308 RESID 430 (A): CB 19.709 19.709 18.852 0.857 RESID 430 (A): H 7.017 7.017 7.521 -0.504 RESID 431 (E): N 120.710 120.710 118.287 2.423 RESID 431 (E): HA 4.200 4.200 4.468 -0.268 RESID 431 (E): C 174.791 174.791 174.000 0.791 RESID 431 (E): CA 55.648 55.648 55.618 0.030 RESID 431 (E): CB 29.409 29.409 32.809 -3.400 RESID 431 (E): H 7.406 7.406 7.806 -0.400 RESID 432 (N): N 121.962 121.962 120.387 1.575 RESID 432 (N): HA 4.795 4.795 4.989 -0.194 RESID 432 (N): C 175.460 175.460 174.455 1.005 RESID 432 (N): CA 50.348 50.348 50.271 0.077 RESID 432 (N): CB 39.082 39.082 38.898 0.184 RESID 432 (N): H 8.847 8.847 8.635 0.212 RESID 433 (P): HA 4.260 4.260 4.610 -0.350 RESID 433 (P): CA 64.873 64.873 63.781 1.092 RESID 433 (P): CB 31.635 31.635 31.651 -0.016 RESID 434 (A): N 116.670 116.670 123.561 -6.891 RESID 434 (A): HA 4.320 4.320 4.020 0.300 RESID 434 (A): C 178.093 178.093 178.894 -0.801 RESID 434 (A): CA 52.857 52.857 54.769 -1.912 RESID 434 (A): CB 19.404 19.404 18.500 0.904 RESID 434 (A): H 7.772 7.772 7.852 -0.080 RESID 435 (K): N 118.105 118.105 118.100 0.005 RESID 435 (K): HA 4.495 4.495 4.620 -0.125 RESID 435 (K): C 171.712 171.712 175.362 -3.650 RESID 435 (K): CA 53.766 53.766 56.066 -2.300 RESID 435 (K): CB 33.741 33.741 31.013 2.728 RESID 435 (K): H 7.876 7.876 8.256 -0.380 RESID 436 (P): HA 3.980 3.980 4.513 -0.533 RESID 436 (P): C 176.665 176.665 176.190 0.475 RESID 436 (P): CA 63.156 63.156 62.423 0.733 RESID 436 (P): CB 31.754 31.754 32.182 -0.428 RESID 437 (L): N 120.081 120.081 116.779 3.302 RESID 437 (L): HA 4.173 4.173 4.738 -0.565 RESID 437 (L): CA 54.732 54.732 53.909 0.823 RESID 437 (L): CB 43.148 43.148 41.308 1.840 RESID 437 (L): H 8.475 8.475 8.094 0.381 RESID 438 (S): N 122.890 122.890 117.509 5.381 RESID 438 (S): HA 4.464 4.464 4.200 0.264 RESID 438 (S): C 174.077 174.077 174.943 -0.866 RESID 438 (S): CA 57.232 57.232 58.829 -1.597 RESID 438 (S): CB 64.735 64.735 63.815 0.920 RESID 438 (S): H 8.737 8.737 8.172 0.565 RESID 439 (D): N 122.516 122.516 121.494 1.022 RESID 439 (D): HA 4.519 4.519 4.351 0.168 RESID 439 (D): C 179.923 179.923 176.243 3.680 RESID 439 (D): CA 58.233 58.233 55.522 2.711 RESID 439 (D): CB 38.783 38.783 40.658 -1.875 RESID 439 (D): H 9.080 9.080 8.221 0.859 RESID 441 (K): N 126.646 126.646 119.727 6.919 RESID 441 (K): HA 4.193 4.193 4.293 -0.100 RESID 441 (K): C 178.986 178.986 178.472 0.514 RESID 441 (K): CA 58.472 58.472 58.223 0.249 RESID 441 (K): CB 31.590 31.590 32.573 -0.983 RESID 441 (K): H 8.190 8.190 8.182 0.008 RESID 442 (L): N 119.597 119.597 119.360 0.237 RESID 442 (L): HA 3.932 3.932 4.025 -0.093 RESID 442 (L): C 178.049 178.049 178.328 -0.279 RESID 442 (L): CA 59.092 59.092 57.621 1.471 RESID 442 (L): CB 43.453 43.453 41.724 1.729 RESID 442 (L): H 8.736 8.736 8.418 0.318 RESID 443 (T): N 114.306 114.306 108.514 5.792 RESID 443 (T): HA 3.684 3.684 3.934 -0.250 RESID 443 (T): CA 68.464 68.464 65.419 3.045 RESID 443 (T): CB 67.736 67.736 68.440 -0.704 RESID 443 (T): H 7.872 7.872 7.759 0.113 RESID 444 (S): N 119.011 119.011 117.540 1.471 RESID 444 (S): HA 4.304 4.304 4.221 0.083 RESID 444 (S): CA 61.908 61.908 61.393 0.515 RESID 444 (S): CB 63.000 63.000 63.031 -0.031 RESID 444 (S): H 7.807 7.807 7.762 0.045 RESID 445 (L): N 124.290 124.290 122.649 1.641 RESID 445 (L): HA 4.065 4.065 4.062 0.003 RESID 445 (L): C 180.637 180.637 179.176 1.461 RESID 445 (L): CA 58.472 58.472 57.531 0.941 RESID 445 (L): CB 42.223 42.223 42.110 0.113 RESID 445 (L): H 8.691 8.691 7.576 1.115 RESID 446 (L): N 120.394 120.394 119.353 1.041 RESID 446 (L): HA 3.880 3.880 3.885 -0.005 RESID 446 (L): C 179.477 179.477 177.785 1.692 RESID 446 (L): CA 59.087 59.087 57.509 1.578 RESID 446 (L): CB 40.027 40.027 41.645 -1.618 RESID 446 (L): H 8.316 8.316 7.816 0.500 RESID 447 (S): N 117.100 117.100 112.419 4.681 RESID 447 (S): HA 4.150 4.150 4.518 -0.368 RESID 447 (S): CA 61.907 61.907 59.740 2.167 RESID 447 (S): CB 62.534 62.534 63.352 -0.818 RESID 447 (S): H 7.940 7.940 7.660 0.280 RESID 448 (E): N 122.587 122.587 120.440 2.147 RESID 448 (E): HA 4.100 4.100 4.121 -0.021 RESID 448 (E): C 177.602 177.602 177.404 0.198 RESID 448 (E): CA 59.096 59.096 58.648 0.448 RESID 448 (E): CB 29.679 29.679 29.492 0.187 RESID 448 (E): H 7.826 7.826 7.955 -0.129 RESID 449 (Q): N 115.407 115.407 115.676 -0.269 RESID 449 (Q): HA 4.451 4.451 4.481 -0.030 RESID 449 (Q): C 175.460 175.460 176.901 -1.441 RESID 449 (Q): CA 55.032 55.032 56.068 -1.036 RESID 449 (Q): CB 28.962 28.962 30.343 -1.381 RESID 449 (Q): H 7.407 7.407 7.712 -0.305 RESID 450 (G): N 106.806 106.806 105.817 0.989 RESID 450 (G): C 173.586 173.586 174.313 -0.727 RESID 450 (G): CA 45.657 45.657 45.197 0.460 RESID 450 (G): H 7.827 7.827 7.646 0.181 RESID 451 (I): N 122.265 122.265 123.617 -1.352 RESID 451 (I): HA 4.050 4.050 4.129 -0.079 RESID 451 (I): CA 60.353 60.353 61.261 -0.908 RESID 451 (I): CB 38.475 38.475 38.288 0.187 RESID 451 (I): H 7.752 7.752 7.921 -0.169 RESID 452 (M): N 127.584 127.584 119.897 7.687 RESID 452 (M): HA 4.499 4.499 4.756 -0.257 RESID 452 (M): H 8.550 8.550 8.326 0.224 RESID 453 (V): N 121.175 121.175 118.627 2.548 RESID 453 (V): HA 4.520 4.520 4.422 0.098 RESID 453 (V): C 173.363 173.363 176.172 -2.809 RESID 453 (V): CA 59.408 59.408 63.065 -3.657 RESID 453 (V): CB 35.662 35.662 32.432 3.230 RESID 453 (V): H 8.273 8.273 7.885 0.388 RESID 454 (A): N 123.836 123.836 123.763 0.073 RESID 454 (A): HA 4.450 4.450 4.098 0.352 RESID 454 (A): C 178.763 178.763 179.999 -1.236 RESID 454 (A): CA 51.289 51.289 55.255 -3.966 RESID 454 (A): CB 20.024 20.024 18.271 1.753 RESID 454 (A): H 8.095 8.095 8.453 -0.358 RESID 455 (R): N 124.309 124.309 118.696 5.613 RESID 455 (R): HA 4.100 4.100 4.016 0.084 RESID 455 (R): CA 60.025 60.025 59.584 0.441 RESID 455 (R): CB 29.712 29.712 29.810 -0.098 RESID 455 (R): H 8.908 8.908 8.348 0.560 RESID 456 (R): N 115.733 115.733 118.375 -2.642 RESID 456 (R): HA 4.090 4.090 4.298 -0.208 RESID 456 (R): C 178.049 178.049 178.519 -0.470 RESID 456 (R): CA 58.773 58.773 58.135 0.638 RESID 456 (R): CB 29.410 29.410 29.957 -0.547 RESID 456 (R): H 8.606 8.606 7.843 0.763 RESID 457 (T): N 118.198 118.198 117.703 0.495 RESID 457 (T): HA 3.810 3.810 3.938 -0.128 RESID 457 (T): CA 65.672 65.672 67.543 -1.871 RESID 457 (T): CB 68.433 68.433 68.720 -0.287 RESID 457 (T): H 7.268 7.268 8.736 -1.468 RESID 458 (V): N 123.230 123.230 120.177 3.053 RESID 458 (V): HA 3.380 3.380 3.654 -0.274 RESID 458 (V): C 177.335 177.335 177.754 -0.419 RESID 458 (V): CA 68.463 68.463 66.835 1.628 RESID 458 (V): CB 30.993 30.993 31.039 -0.046 RESID 458 (V): H 7.755 7.755 7.744 0.011 RESID 459 (A): N 121.126 121.126 120.941 0.185 RESID 459 (A): HA 3.900 3.900 3.965 -0.065 RESID 459 (A): CA 55.963 55.963 54.922 1.041 RESID 459 (A): CB 18.454 18.454 18.237 0.217 RESID 459 (A): H 8.138 8.138 7.766 0.372 RESID 460 (K): N 117.101 117.101 119.226 -2.125 RESID 460 (K): HA 4.020 4.020 3.957 0.063 RESID 460 (K): C 180.637 180.637 178.824 1.813 RESID 460 (K): CA 59.393 59.393 58.869 0.524 RESID 460 (K): CB 31.892 31.892 32.353 -0.461 RESID 460 (K): H 7.395 7.395 8.042 -0.647 RESID 461 (Y): N 120.077 120.077 115.360 4.717 RESID 461 (Y): HA 4.380 4.380 4.470 -0.090 RESID 461 (Y): C 179.477 179.477 178.512 0.965 RESID 461 (Y): CA 61.281 61.281 60.195 1.086 RESID 461 (Y): CB 37.847 37.847 38.459 -0.612 RESID 461 (Y): H 8.377 8.377 7.956 0.421 RESID 462 (R): N 122.298 122.298 121.624 0.674 RESID 462 (R): HA 3.775 3.775 3.927 -0.152 RESID 462 (R): C 178.763 178.763 178.513 0.250 RESID 462 (R): CA 61.578 61.578 59.857 1.721 RESID 462 (R): CB 28.842 28.842 29.766 -0.924 RESID 462 (R): H 9.036 9.036 8.276 0.760 RESID 463 (E): N 119.258 119.258 119.325 -0.067 RESID 463 (E): HA 4.012 4.012 4.102 -0.090 RESID 463 (E): C 181.351 181.351 177.366 3.985 RESID 463 (E): CA 59.702 59.702 58.718 0.984 RESID 463 (E): CB 29.092 29.092 29.777 -0.685 RESID 463 (E): H 8.769 8.769 7.940 0.829 RESID 464 (S): N 117.990 117.990 113.303 4.687 RESID 464 (S): HA 4.380 4.380 4.676 -0.296 RESID 464 (S): CA 61.459 61.459 57.532 3.927 RESID 464 (S): CB 62.844 62.844 63.815 -0.971 RESID 464 (S): H 8.369 8.369 7.811 0.557 RESID 465 (L): N 123.666 123.666 118.852 4.814 RESID 465 (L): HA 4.370 4.370 4.292 0.078 RESID 465 (L): CA 55.030 55.030 56.748 -1.718 RESID 465 (L): CB 43.782 43.782 42.057 1.725 RESID 465 (L): H 7.376 7.376 7.432 -0.056 RESID 466 (S): N 112.635 112.635 111.567 1.068 RESID 466 (S): HA 3.980 3.980 4.068 -0.088 RESID 466 (S): CA 59.069 59.069 58.965 0.104 RESID 466 (S): CB 61.339 61.339 61.963 -0.624 RESID 466 (S): H 8.172 8.172 8.399 -0.227 RESID 467 (I): N 120.858 120.858 121.003 -0.145 RESID 467 (I): HA 4.490 4.490 4.104 0.386 RESID 467 (I): C 174.523 174.523 174.991 -0.468 RESID 467 (I): CA 58.472 58.472 60.252 -1.780 RESID 467 (I): CB 40.000 40.000 38.953 1.047 RESID 467 (I): H 7.329 7.329 7.819 -0.490 RESID 468 (P): HA 4.620 4.620 4.714 -0.094 RESID 468 (P): CA 62.300 62.300 61.543 0.757 RESID 468 (P): CB 33.900 33.900 31.004 2.896 RESID 469 (P): HA 4.170 4.170 4.472 -0.302 RESID 469 (P): C 177.602 177.602 177.819 -0.217 RESID 469 (P): CA 62.845 62.845 62.580 0.265 RESID 469 (P): CB 32.111 32.111 32.092 0.019 RESID 470 (S): N 116.953 116.953 113.198 3.755 RESID 470 (S): HA 3.480 3.480 4.114 -0.634 RESID 470 (S): CA 63.331 63.331 59.756 3.575 RESID 470 (S): CB 61.937 61.937 62.939 -1.002 RESID 470 (S): H 8.554 8.554 8.853 -0.299 RESID 471 (N): N 117.565 117.565 116.480 1.085 RESID 471 (N): HA 4.373 4.373 4.949 -0.576 RESID 471 (N): CA 55.963 55.963 54.379 1.584 RESID 471 (N): CB 37.240 37.240 39.615 -2.375 RESID 471 (N): H 8.454 8.454 8.236 0.218 RESID 472 (Q): N 117.288 117.288 118.909 -1.621 RESID 472 (Q): HA 4.334 4.334 4.220 0.114 RESID 472 (Q): CA 56.604 56.604 56.407 0.197 RESID 472 (Q): CB 30.011 30.011 29.281 0.730 RESID 472 (Q): H 7.607 7.607 7.993 -0.386 RESID 473 (R): N 117.974 117.974 118.282 -0.308 RESID 473 (R): HA 4.310 4.310 4.019 0.291 RESID 473 (R): C 175.951 175.951 174.392 1.559 RESID 473 (R): CA 57.516 57.516 56.826 0.690 RESID 473 (R): CB 30.657 30.657 28.727 1.930 RESID 473 (R): H 7.555 7.555 8.522 -0.967 RESID 474 (K): N 119.507 119.507 117.896 1.611 RESID 474 (K): HA 4.200 4.200 4.421 -0.221 RESID 474 (K): CA 57.223 57.223 55.507 1.716 RESID 474 (K): CB 33.144 33.144 34.092 -0.948 RESID 474 (K): H 7.237 7.237 7.671 -0.434 RESID 475 (Q): N 123.134 123.134 117.060 6.074 RESID 475 (Q): HA 4.200 4.200 4.166 0.034 RESID 475 (Q): CA 55.673 55.673 57.069 -1.396 RESID 475 (Q): CB 30.034 30.034 28.945 1.089 RESID 475 (Q): H 7.995 7.995 8.378 -0.383 RESID 476 (L): N 123.446 123.446 113.309 10.137 RESID 476 (L): HA 4.288 4.288 4.862 -0.574 RESID 476 (L): CA 55.235 55.235 54.410 0.825 RESID 476 (L): CB 42.233 42.233 42.777 -0.544 RESID 476 (L): H 8.228 8.228 8.249 -0.021 RESID 477 (V): N 120.197 120.197 117.316 2.881 RESID 477 (V): HA 4.050 4.050 4.243 -0.193 RESID 477 (V): CA 62.231 62.231 62.582 -0.351 RESID 477 (V): CB 32.855 32.855 30.043 2.812 RESID 477 (V): H 7.907 7.907 8.459 -0.552 RESID 478 (A): N 127.433 127.433 126.419 1.014 RESID 478 (A): HA 4.250 4.250 4.420 -0.170 RESID 478 (A): C 177.335 177.335 176.833 0.502 RESID 478 (A): CA 52.857 52.857 52.103 0.754 RESID 478 (A): CB 19.404 19.404 19.518 -0.114 RESID 478 (A): H 8.300 8.300 7.920 0.380 RESID 479 (N): N 117.882 117.882 121.144 -3.262 RESID 479 (N): CA 53.454 53.454 55.070 -1.616 RESID 479 (N): CB 39.117 39.117 38.577 0.540 RESID 479 (N): H 8.347 8.347 8.839 -0.492 RESID 480 (S): N 116.158 116.158 115.278 0.880 RESID 480 (S): HA 4.440 4.440 4.241 0.199 RESID 480 (S): C 174.523 174.523 176.715 -2.192 RESID 480 (S): CA 58.812 58.812 60.532 -1.720 RESID 480 (S): CB 64.086 64.086 62.803 1.283 RESID 480 (S): H 8.254 8.254 8.284 -0.030 RESID 481 (S): N 117.671 117.671 117.469 0.202 RESID 481 (S): HA 4.449 4.449 4.279 0.170 RESID 481 (S): H 8.269 8.269 7.706 0.563 RESID 483 (V): N 121.006 121.006 120.132 0.874 RESID 483 (V): HA 4.010 4.010 4.268 -0.258 RESID 483 (V): C 176.130 176.130 175.336 0.794 RESID 483 (V): CA 63.131 63.131 62.475 0.656 RESID 483 (V): CB 32.537 32.537 33.439 -0.902 RESID 483 (V): H 8.000 8.000 8.120 -0.120 RESID 484 (D): N 123.054 123.054 120.072 2.982 RESID 484 (D): HA 4.505 4.505 4.421 0.084 RESID 484 (D): CA 54.888 54.888 55.187 -0.298 RESID 484 (D): CB 41.269 41.269 39.955 1.314 RESID 484 (D): H 8.234 8.234 8.529 -0.295 RESID 485 (K): N 121.787 121.787 117.480 4.307 RESID 485 (K): HA 4.120 4.120 4.441 -0.321 RESID 485 (K): C 177.335 177.335 176.704 0.631 RESID 485 (K): CA 57.529 57.529 55.961 1.568 RESID 485 (K): CB 32.842 32.842 33.372 -0.530 RESID 485 (K): H 8.158 8.158 7.819 0.339 RESID 486 (L): N 121.787 121.787 118.282 3.505 RESID 486 (L): HA 4.177 4.177 4.711 -0.534 RESID 486 (L): C 177.826 177.826 177.979 -0.153 RESID 486 (L): CA 55.986 55.986 54.935 1.051 RESID 486 (L): CB 41.919 41.919 42.012 -0.093 RESID 486 (L): H 8.081 8.081 8.362 -0.281 RESID 487 (A): N 123.514 123.514 124.582 -1.068 RESID 487 (A): HA 4.134 4.134 4.153 -0.019 RESID 487 (A): C 178.540 178.540 179.228 -0.688 RESID 487 (A): CA 53.466 53.466 54.380 -0.914 RESID 487 (A): CB 18.807 18.807 17.848 0.959 RESID 487 (A): H 7.972 7.972 8.529 -0.557 RESID 488 (A): N 121.787 121.787 121.262 0.525 RESID 488 (A): H 8.004 8.004 8.470 -0.466 RESID 489 (A): N 121.702 121.702 121.015 0.687 RESID 489 (A): HA 4.171 4.171 4.120 0.051 RESID 489 (A): H 7.923 7.923 7.544 0.379 RESID 490 (L): N 119.946 119.946 117.989 1.957 RESID 490 (L): HA 4.190 4.190 4.360 -0.170 RESID 490 (L): CA 55.651 55.651 57.020 -1.369 RESID 490 (L): CB 42.513 42.513 42.419 0.095 RESID 490 (L): H 7.907 7.907 7.803 0.104 RESID 491 (E): N 120.394 120.394 117.199 3.195 RESID 491 (E): HA 4.177 4.177 4.386 -0.209 RESID 491 (E): CA 56.911 56.911 55.593 1.318 RESID 491 (E): CB 30.330 30.330 29.142 1.188 RESID 491 (E): H 8.034 8.034 8.046 -0.012 RESID 492 (H): N 119.148 119.148 118.873 0.275 RESID 492 (H): C 174.523 174.523 174.638 -0.115 RESID 492 (H): CA 56.283 56.283 57.244 -0.961 RESID 492 (H): H 8.158 8.158 7.649 0.509 N HA C CA CB H RESID 416 (S): 1.064 0.112 -1.170 -2.181 1.513 -0.034 RESID 417 (S): 0.896 -0.022 ----- -0.090 0.095 0.974 RESID 418 (T): 0.799 -0.529 ----- 1.938 -0.393 0.479 RESID 419 (A): 0.935 -0.023 0.585 0.325 0.206 0.112 RESID 420 (I): 1.441 -0.456 0.401 3.465 0.188 0.628 RESID 422 (A): -2.438 -0.269 1.076 1.284 -0.558 0.160 RESID 423 (L): -0.907 0.102 -0.589 -0.120 0.950 0.321 RESID 424 (V): 4.995 -0.398 -0.289 2.806 0.309 0.998 RESID 425 (K): -1.091 -0.556 ----- 1.923 0.202 0.582 RESID 426 (K): -2.289 -0.087 0.041 0.077 0.973 0.006 RESID 427 (L): 2.856 -0.199 1.630 0.717 0.908 0.902 RESID 428 (I): 1.048 -0.513 0.677 2.933 -1.156 -0.348 RESID 429 (A): -3.307 0.004 ----- 0.055 -0.651 -0.139 RESID 430 (A): -3.464 -0.053 0.381 -0.308 0.857 -0.504 RESID 431 (E): 2.423 -0.268 0.791 0.030 -3.400 -0.400 RESID 432 (N): 1.575 -0.194 1.005 0.077 0.184 0.212 RESID 433 (P): ----- -0.350 ----- 1.092 -0.016 ----- RESID 434 (A): -6.891 0.300 -0.801 -1.912 0.904 -0.080 RESID 435 (K): 0.005 -0.125 -3.650 -2.300 2.728 -0.380 RESID 436 (P): ----- -0.533 0.475 0.733 -0.428 ----- RESID 437 (L): 3.302 -0.565 ----- 0.823 1.840 0.381 RESID 438 (S): 5.381 0.264 -0.866 -1.597 0.920 0.565 RESID 439 (D): 1.022 0.168 3.680 2.711 -1.875 0.859 RESID 441 (K): 6.919 -0.100 0.514 0.249 -0.983 0.008 RESID 442 (L): 0.237 -0.093 -0.279 1.471 1.729 0.318 RESID 443 (T): 5.792 -0.250 ----- 3.045 -0.704 0.113 RESID 444 (S): 1.471 0.083 ----- 0.515 -0.031 0.045 RESID 445 (L): 1.641 0.003 1.461 0.941 0.113 1.115 RESID 446 (L): 1.041 -0.005 1.692 1.578 -1.618 0.500 RESID 447 (S): 4.681 -0.368 ----- 2.167 -0.818 0.280 RESID 448 (E): 2.147 -0.021 0.198 0.448 0.187 -0.129 RESID 449 (Q): -0.269 -0.030 -1.441 -1.036 -1.381 -0.305 RESID 450 (G): 0.989 ----- -0.727 0.460 ----- 0.181 RESID 451 (I): -1.352 -0.079 ----- -0.908 0.187 -0.169 RESID 452 (M): 7.687 -0.257 ----- ----- ----- 0.224 RESID 453 (V): 2.548 0.098 -2.809 -3.657 3.230 0.388 RESID 454 (A): 0.073 0.352 -1.236 -3.966 1.753 -0.358 RESID 455 (R): 5.613 0.084 ----- 0.441 -0.098 0.560 RESID 456 (R): -2.642 -0.208 -0.470 0.638 -0.547 0.763 RESID 457 (T): 0.495 -0.128 ----- -1.871 -0.287 -1.468 RESID 458 (V): 3.053 -0.274 -0.419 1.628 -0.046 0.011 RESID 459 (A): 0.185 -0.065 ----- 1.041 0.217 0.372 RESID 460 (K): -2.125 0.063 1.813 0.524 -0.461 -0.647 RESID 461 (Y): 4.717 -0.090 0.965 1.086 -0.612 0.421 RESID 462 (R): 0.674 -0.152 0.250 1.721 -0.924 0.760 RESID 463 (E): -0.067 -0.090 3.985 0.984 -0.685 0.829 RESID 464 (S): 4.687 -0.296 ----- 3.927 -0.971 0.557 RESID 465 (L): 4.814 0.078 ----- -1.718 1.725 -0.056 RESID 466 (S): 1.068 -0.088 ----- 0.104 -0.624 -0.227 RESID 467 (I): -0.145 0.386 -0.468 -1.780 1.047 -0.490 RESID 468 (P): ----- -0.094 ----- 0.757 2.896 ----- RESID 469 (P): ----- -0.302 -0.217 0.265 0.019 ----- RESID 470 (S): 3.755 -0.634 ----- 3.575 -1.002 -0.299 RESID 471 (N): 1.085 -0.576 ----- 1.584 -2.375 0.218 RESID 472 (Q): -1.621 0.114 ----- 0.197 0.730 -0.386 RESID 473 (R): -0.308 0.291 1.559 0.690 1.930 -0.967 RESID 474 (K): 1.611 -0.221 ----- 1.716 -0.948 -0.434 RESID 475 (Q): 6.074 0.034 ----- -1.396 1.089 -0.383 RESID 476 (L): 10.137 -0.574 ----- 0.825 -0.544 -0.021 RESID 477 (V): 2.881 -0.193 ----- -0.351 2.812 -0.552 RESID 478 (A): 1.014 -0.170 0.502 0.754 -0.114 0.380 RESID 479 (N): -3.262 ----- ----- -1.616 0.540 -0.492 RESID 480 (S): 0.880 0.199 -2.192 -1.720 1.283 -0.030 RESID 481 (S): 0.202 0.170 ----- ----- ----- 0.563 RESID 483 (V): 0.874 -0.258 0.794 0.656 -0.902 -0.120 RESID 484 (D): 2.982 0.084 ----- -0.298 1.314 -0.295 RESID 485 (K): 4.307 -0.321 0.631 1.568 -0.530 0.339 RESID 486 (L): 3.505 -0.534 -0.153 1.051 -0.093 -0.281 RESID 487 (A): -1.068 -0.019 -0.688 -0.914 0.959 -0.557 RESID 488 (A): 0.525 ----- ----- ----- ----- -0.466 RESID 489 (A): 0.687 0.051 ----- ----- ----- 0.379 RESID 490 (L): 1.957 -0.170 ----- -1.369 0.095 0.104 RESID 491 (E): 3.195 -0.209 ----- 1.318 1.188 -0.012 RESID 492 (H): 0.275 ----- -0.115 -0.961 ----- 0.509 DATA CS_STAT_INFO N RMS: 3.208 ppm Count: 71 Average Difference: -1.479 +/- 2.867 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 73 Average Difference: 0.122 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 1.441 ppm Count: 43 Average Difference: -0.099 +/- 1.455 ppm DATA CS_STAT_INFO CA RMS: 1.638 ppm Count: 71 Average Difference: -0.357 +/- 1.610 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 69 Average Difference: -0.179 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 71 Average Difference: -0.089 +/- 0.492 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 123.203 3.276 RESID 415 (A): HA 4.280 4.280 4.361 -0.081 RESID 415 (A): C 176.888 176.888 178.674 -1.786 RESID 415 (A): CA 52.211 52.211 53.722 -1.512 RESID 415 (A): CB 19.095 19.095 18.597 0.498 RESID 415 (A): H 8.534 8.534 8.407 0.127 RESID 416 (S): N 115.855 115.855 114.592 1.263 RESID 416 (S): HA 4.449 4.449 4.289 0.160 RESID 416 (S): C 174.791 174.791 176.267 -1.476 RESID 416 (S): CA 57.839 57.839 59.754 -1.915 RESID 416 (S): CB 64.723 64.723 63.069 1.655 RESID 416 (S): H 8.196 8.196 8.359 -0.163 RESID 417 (S): N 117.712 117.712 117.559 0.153 RESID 417 (S): HA 4.245 4.245 4.241 0.004 RESID 417 (S): CA 60.659 60.659 60.979 -0.320 RESID 417 (S): CB 63.153 63.153 63.044 0.109 RESID 417 (S): H 8.733 8.733 7.807 0.926 RESID 418 (T): N 117.253 117.253 116.932 0.321 RESID 418 (T): HA 3.832 3.832 4.305 -0.473 RESID 418 (T): CA 65.956 65.956 64.371 1.585 RESID 418 (T): CB 68.476 68.476 69.072 -0.596 RESID 418 (T): H 7.985 7.985 7.554 0.431 RESID 419 (A): N 125.391 125.391 125.363 0.028 RESID 419 (A): HA 4.100 4.100 4.172 -0.072 RESID 419 (A): C 180.414 180.414 179.251 1.163 RESID 419 (A): CA 55.026 55.026 54.727 0.299 RESID 419 (A): CB 18.460 18.460 18.316 0.144 RESID 419 (A): H 7.799 7.799 7.692 0.107 RESID 420 (I): N 119.148 119.148 117.120 2.028 RESID 420 (I): HA 3.353 3.353 3.881 -0.528 RESID 420 (I): C 177.112 177.112 176.846 0.266 RESID 420 (I): CA 65.961 65.961 61.170 4.791 RESID 420 (I): CB 37.564 37.564 36.181 1.383 RESID 420 (I): H 8.065 8.065 7.708 0.357 RESID 422 (A): N 117.860 117.860 121.223 -3.363 RESID 422 (A): HA 4.010 4.010 4.254 -0.244 RESID 422 (A): C 180.414 180.414 179.120 1.294 RESID 422 (A): CA 55.039 55.039 54.035 1.004 RESID 422 (A): CB 18.152 18.152 18.610 -0.458 RESID 422 (A): H 7.518 7.518 7.422 0.096 RESID 423 (L): N 120.710 120.710 120.105 0.605 RESID 423 (L): HA 4.090 4.090 4.011 0.079 RESID 423 (L): C 178.272 178.272 179.222 -0.950 RESID 423 (L): CA 57.842 57.842 57.808 0.034 RESID 423 (L): CB 42.225 42.225 41.403 0.822 RESID 423 (L): H 7.638 7.638 7.591 0.047 RESID 424 (V): N 119.444 119.444 117.271 2.173 RESID 424 (V): HA 3.310 3.310 3.632 -0.322 RESID 424 (V): C 176.665 176.665 177.400 -0.735 RESID 424 (V): CA 68.149 68.149 65.981 2.168 RESID 424 (V): CB 31.571 31.571 31.292 0.279 RESID 424 (V): H 8.308 8.308 7.463 0.845 RESID 425 (K): N 117.138 117.138 118.825 -1.687 RESID 425 (K): HA 3.600 3.600 4.107 -0.507 RESID 425 (K): CA 60.356 60.356 58.580 1.776 RESID 425 (K): CB 32.834 32.834 32.167 0.666 RESID 425 (K): H 7.774 7.774 7.296 0.478 RESID 426 (K): N 118.718 118.718 120.695 -1.977 RESID 426 (K): HA 3.940 3.940 4.121 -0.181 RESID 426 (K): C 179.209 179.209 178.674 0.535 RESID 426 (K): CA 59.404 59.404 59.155 0.249 RESID 426 (K): CB 33.143 33.143 32.545 0.598 RESID 426 (K): H 7.780 7.780 7.584 0.196 RESID 427 (L): N 120.081 120.081 117.371 2.710 RESID 427 (L): HA 3.930 3.930 4.180 -0.250 RESID 427 (L): C 179.700 179.700 178.127 1.573 RESID 427 (L): CA 57.994 57.994 56.837 1.157 RESID 427 (L): CB 41.907 41.907 41.468 0.440 RESID 427 (L): H 8.517 8.517 7.470 1.047 RESID 428 (I): N 118.014 118.014 114.893 3.121 RESID 428 (I): HA 3.598 3.598 4.313 -0.715 RESID 428 (I): C 178.540 178.540 177.806 0.734 RESID 428 (I): CA 65.640 65.640 62.105 3.535 RESID 428 (I): CB 37.853 37.853 38.501 -0.648 RESID 428 (I): H 7.848 7.848 7.213 0.635 RESID 429 (A): N 120.797 120.797 124.436 -3.639 RESID 429 (A): HA 4.065 4.065 4.059 0.006 RESID 429 (A): CA 54.722 54.722 54.819 -0.097 RESID 429 (A): CB 18.166 18.166 18.657 -0.491 RESID 429 (A): H 8.138 8.138 7.719 0.419 RESID 430 (A): N 117.269 117.269 120.079 -2.810 RESID 430 (A): HA 4.412 4.412 4.474 -0.062 RESID 430 (A): C 177.335 177.335 175.316 2.019 RESID 430 (A): CA 51.588 51.588 51.581 0.007 RESID 430 (A): CB 19.709 19.709 19.168 0.541 RESID 430 (A): H 7.017 7.017 7.807 -0.790 RESID 431 (E): N 120.710 120.710 119.917 0.793 RESID 431 (E): HA 4.200 4.200 4.528 -0.328 RESID 431 (E): C 174.791 174.791 175.128 -0.337 RESID 431 (E): CA 55.648 55.648 55.580 0.068 RESID 431 (E): CB 29.409 29.409 31.453 -2.044 RESID 431 (E): H 7.406 7.406 7.746 -0.340 RESID 432 (N): N 121.962 121.962 122.615 -0.653 RESID 432 (N): HA 4.795 4.795 4.974 -0.179 RESID 432 (N): C 175.460 175.460 174.463 0.997 RESID 432 (N): CA 50.348 50.348 51.270 -0.922 RESID 432 (N): CB 39.082 39.082 39.509 -0.427 RESID 432 (N): H 8.847 8.847 8.870 -0.023 RESID 433 (P): HA 4.260 4.260 4.417 -0.157 RESID 433 (P): CA 64.873 64.873 63.963 0.910 RESID 433 (P): CB 31.635 31.635 32.333 -0.698 RESID 434 (A): N 116.670 116.670 121.462 -4.792 RESID 434 (A): HA 4.320 4.320 3.922 0.398 RESID 434 (A): C 178.093 178.093 178.878 -0.785 RESID 434 (A): CA 52.857 52.857 53.758 -0.901 RESID 434 (A): CB 19.404 19.404 17.369 2.035 RESID 434 (A): H 7.772 7.772 8.354 -0.582 RESID 435 (K): N 118.105 118.105 121.169 -3.064 RESID 435 (K): HA 4.495 4.495 4.346 0.149 RESID 435 (K): C 171.712 171.712 175.088 -3.376 RESID 435 (K): CA 53.766 53.766 57.256 -3.490 RESID 435 (K): CB 33.741 33.741 31.936 1.805 RESID 435 (K): H 7.876 7.876 8.334 -0.458 RESID 436 (P): HA 3.980 3.980 4.391 -0.411 RESID 436 (P): C 176.665 176.665 175.256 1.409 RESID 436 (P): CA 63.156 63.156 63.282 -0.126 RESID 436 (P): CB 31.754 31.754 32.473 -0.719 RESID 437 (L): N 120.081 120.081 112.979 7.102 RESID 437 (L): HA 4.173 4.173 4.750 -0.577 RESID 437 (L): CA 54.732 54.732 54.804 -0.072 RESID 437 (L): CB 43.148 43.148 41.751 1.397 RESID 437 (L): H 8.475 8.475 8.118 0.357 RESID 438 (S): N 122.890 122.890 115.619 7.271 RESID 438 (S): HA 4.464 4.464 4.683 -0.219 RESID 438 (S): C 174.077 174.077 174.322 -0.245 RESID 438 (S): CA 57.232 57.232 57.098 0.134 RESID 438 (S): CB 64.735 64.735 65.011 -0.276 RESID 438 (S): H 8.737 8.737 7.745 0.992 RESID 439 (D): N 122.516 122.516 124.385 -1.869 RESID 439 (D): HA 4.519 4.519 4.766 -0.247 RESID 439 (D): C 179.923 179.923 175.798 4.125 RESID 439 (D): CA 58.233 58.233 54.643 3.590 RESID 439 (D): CB 38.783 38.783 39.031 -0.248 RESID 439 (D): H 9.080 9.080 8.792 0.288 RESID 441 (K): N 126.646 126.646 122.542 4.104 RESID 441 (K): HA 4.193 4.193 4.160 0.033 RESID 441 (K): C 178.986 178.986 178.538 0.448 RESID 441 (K): CA 58.472 58.472 58.737 -0.265 RESID 441 (K): CB 31.590 31.590 32.209 -0.619 RESID 441 (K): H 8.190 8.190 7.772 0.418 RESID 442 (L): N 119.597 119.597 115.092 4.505 RESID 442 (L): HA 3.932 3.932 4.057 -0.125 RESID 442 (L): C 178.049 178.049 178.788 -0.739 RESID 442 (L): CA 59.092 59.092 58.458 0.634 RESID 442 (L): CB 43.453 43.453 40.764 2.689 RESID 442 (L): H 8.736 8.736 8.445 0.291 RESID 443 (T): N 114.306 114.306 108.378 5.928 RESID 443 (T): HA 3.684 3.684 4.164 -0.480 RESID 443 (T): CA 68.464 68.464 65.390 3.074 RESID 443 (T): CB 67.736 67.736 68.321 -0.585 RESID 443 (T): H 7.872 7.872 8.014 -0.142 RESID 444 (S): N 119.011 119.011 118.797 0.214 RESID 444 (S): HA 4.304 4.304 4.180 0.124 RESID 444 (S): CA 61.908 61.908 61.672 0.236 RESID 444 (S): CB 63.000 63.000 62.938 0.062 RESID 444 (S): H 7.807 7.807 7.652 0.155 RESID 445 (L): N 124.290 124.290 121.315 2.975 RESID 445 (L): HA 4.065 4.065 4.067 -0.002 RESID 445 (L): C 180.637 180.637 178.102 2.535 RESID 445 (L): CA 58.472 58.472 57.788 0.684 RESID 445 (L): CB 42.223 42.223 42.066 0.157 RESID 445 (L): H 8.691 8.691 7.970 0.721 RESID 446 (L): N 120.394 120.394 117.408 2.986 RESID 446 (L): HA 3.880 3.880 4.201 -0.321 RESID 446 (L): C 179.477 179.477 178.558 0.919 RESID 446 (L): CA 59.087 59.087 56.895 2.192 RESID 446 (L): CB 40.027 40.027 41.625 -1.598 RESID 446 (L): H 8.316 8.316 7.381 0.935 RESID 447 (S): N 117.100 117.100 115.202 1.898 RESID 447 (S): HA 4.150 4.150 4.641 -0.491 RESID 447 (S): CA 61.907 61.907 61.098 0.809 RESID 447 (S): CB 62.534 62.534 63.138 -0.604 RESID 447 (S): H 7.940 7.940 7.999 -0.059 RESID 448 (E): N 122.587 122.587 120.108 2.479 RESID 448 (E): HA 4.100 4.100 4.136 -0.036 RESID 448 (E): C 177.602 177.602 177.534 0.068 RESID 448 (E): CA 59.096 59.096 58.533 0.562 RESID 448 (E): CB 29.679 29.679 29.503 0.176 RESID 448 (E): H 7.826 7.826 7.902 -0.076 RESID 449 (Q): N 115.407 115.407 115.974 -0.567 RESID 449 (Q): HA 4.451 4.451 4.443 0.008 RESID 449 (Q): C 175.460 175.460 177.070 -1.610 RESID 449 (Q): CA 55.032 55.032 55.975 -0.943 RESID 449 (Q): CB 28.962 28.962 30.437 -1.475 RESID 449 (Q): H 7.407 7.407 7.670 -0.263 RESID 450 (G): N 106.806 106.806 106.546 0.260 RESID 450 (G): C 173.586 173.586 174.585 -0.999 RESID 450 (G): CA 45.657 45.657 44.867 0.790 RESID 450 (G): H 7.827 7.827 7.642 0.185 RESID 451 (I): N 122.265 122.265 123.017 -0.752 RESID 451 (I): HA 4.050 4.050 4.234 -0.184 RESID 451 (I): CA 60.353 60.353 60.744 -0.391 RESID 451 (I): CB 38.475 38.475 38.197 0.278 RESID 451 (I): H 7.752 7.752 8.035 -0.283 RESID 452 (M): N 127.584 127.584 120.424 7.160 RESID 452 (M): HA 4.499 4.499 4.793 -0.294 RESID 452 (M): H 8.550 8.550 8.350 0.200 RESID 453 (V): N 121.175 121.175 117.749 3.426 RESID 453 (V): HA 4.520 4.520 4.324 0.196 RESID 453 (V): C 173.363 173.363 176.514 -3.151 RESID 453 (V): CA 59.408 59.408 63.197 -3.788 RESID 453 (V): CB 35.662 35.662 32.187 3.475 RESID 453 (V): H 8.273 8.273 7.583 0.690 RESID 454 (A): N 123.836 123.836 125.351 -1.515 RESID 454 (A): HA 4.450 4.450 4.012 0.438 RESID 454 (A): C 178.763 178.763 179.615 -0.852 RESID 454 (A): CA 51.289 51.289 54.767 -3.478 RESID 454 (A): CB 20.024 20.024 17.988 2.036 RESID 454 (A): H 8.095 8.095 8.371 -0.276 RESID 455 (R): N 124.309 124.309 118.511 5.798 RESID 455 (R): HA 4.100 4.100 3.983 0.117 RESID 455 (R): CA 60.025 60.025 59.452 0.573 RESID 455 (R): CB 29.712 29.712 30.003 -0.291 RESID 455 (R): H 8.908 8.908 8.330 0.578 RESID 456 (R): N 115.733 115.733 117.561 -1.828 RESID 456 (R): HA 4.090 4.090 4.337 -0.247 RESID 456 (R): C 178.049 178.049 178.540 -0.491 RESID 456 (R): CA 58.773 58.773 58.232 0.541 RESID 456 (R): CB 29.410 29.410 29.294 0.116 RESID 456 (R): H 8.606 8.606 7.864 0.742 RESID 457 (T): N 118.198 118.198 118.030 0.168 RESID 457 (T): HA 3.810 3.810 4.011 -0.201 RESID 457 (T): CA 65.672 65.672 67.424 -1.752 RESID 457 (T): CB 68.433 68.433 68.894 -0.461 RESID 457 (T): H 7.268 7.268 8.450 -1.182 RESID 458 (V): N 123.230 123.230 121.246 1.984 RESID 458 (V): HA 3.380 3.380 3.670 -0.290 RESID 458 (V): C 177.335 177.335 177.480 -0.145 RESID 458 (V): CA 68.463 68.463 66.346 2.117 RESID 458 (V): CB 30.993 30.993 31.597 -0.604 RESID 458 (V): H 7.755 7.755 7.874 -0.119 RESID 459 (A): N 121.126 121.126 119.677 1.449 RESID 459 (A): HA 3.900 3.900 4.014 -0.114 RESID 459 (A): CA 55.963 55.963 55.167 0.796 RESID 459 (A): CB 18.454 18.454 18.335 0.119 RESID 459 (A): H 8.138 8.138 7.694 0.444 RESID 460 (K): N 117.101 117.101 118.852 -1.751 RESID 460 (K): HA 4.020 4.020 4.013 0.007 RESID 460 (K): C 180.637 180.637 179.035 1.602 RESID 460 (K): CA 59.393 59.393 58.632 0.761 RESID 460 (K): CB 31.892 31.892 32.080 -0.187 RESID 460 (K): H 7.395 7.395 7.555 -0.160 RESID 461 (Y): N 120.077 120.077 117.546 2.531 RESID 461 (Y): HA 4.380 4.380 4.429 -0.049 RESID 461 (Y): C 179.477 179.477 178.082 1.395 RESID 461 (Y): CA 61.281 61.281 60.397 0.884 RESID 461 (Y): CB 37.847 37.847 38.494 -0.647 RESID 461 (Y): H 8.377 8.377 7.867 0.510 RESID 462 (R): N 122.298 122.298 121.600 0.698 RESID 462 (R): HA 3.775 3.775 3.920 -0.145 RESID 462 (R): C 178.763 178.763 178.393 0.370 RESID 462 (R): CA 61.578 61.578 59.866 1.712 RESID 462 (R): CB 28.842 28.842 29.760 -0.918 RESID 462 (R): H 9.036 9.036 8.471 0.565 RESID 463 (E): N 119.258 119.258 117.747 1.511 RESID 463 (E): HA 4.012 4.012 4.107 -0.095 RESID 463 (E): C 181.351 181.351 177.436 3.915 RESID 463 (E): CA 59.702 59.702 58.580 1.122 RESID 463 (E): CB 29.092 29.092 29.787 -0.695 RESID 463 (E): H 8.769 8.769 7.881 0.888 RESID 464 (S): N 117.990 117.990 112.956 5.034 RESID 464 (S): HA 4.380 4.380 4.625 -0.245 RESID 464 (S): CA 61.459 61.459 57.722 3.737 RESID 464 (S): CB 62.844 62.844 62.981 -0.137 RESID 464 (S): H 8.369 8.369 7.899 0.470 RESID 465 (L): N 123.666 123.666 121.736 1.930 RESID 465 (L): HA 4.370 4.370 4.239 0.131 RESID 465 (L): CA 55.030 55.030 56.961 -1.931 RESID 465 (L): CB 43.782 43.782 41.691 2.091 RESID 465 (L): H 7.376 7.376 7.530 -0.154 RESID 466 (S): N 112.635 112.635 113.257 -0.622 RESID 466 (S): HA 3.980 3.980 4.080 -0.100 RESID 466 (S): CA 59.069 59.069 57.993 1.076 RESID 466 (S): CB 61.339 61.339 62.668 -1.329 RESID 466 (S): H 8.172 8.172 8.315 -0.143 RESID 467 (I): N 120.858 120.858 121.699 -0.841 RESID 467 (I): HA 4.490 4.490 4.121 0.369 RESID 467 (I): C 174.523 174.523 174.957 -0.434 RESID 467 (I): CA 58.472 58.472 60.493 -2.021 RESID 467 (I): CB 40.000 40.000 38.748 1.252 RESID 467 (I): H 7.329 7.329 7.936 -0.607 RESID 468 (P): HA 4.620 4.620 4.738 -0.118 RESID 468 (P): CA 62.300 62.300 62.006 0.294 RESID 468 (P): CB 33.900 33.900 30.913 2.987 RESID 469 (P): HA 4.170 4.170 4.609 -0.439 RESID 469 (P): C 177.602 177.602 175.625 1.977 RESID 469 (P): CA 62.845 62.845 62.912 -0.067 RESID 469 (P): CB 32.111 32.111 32.232 -0.121 RESID 470 (S): N 116.953 116.953 113.491 3.462 RESID 470 (S): HA 3.480 3.480 4.470 -0.990 RESID 470 (S): CA 63.331 63.331 57.910 5.421 RESID 470 (S): CB 61.937 61.937 62.910 -0.973 RESID 470 (S): H 8.554 8.554 8.278 0.276 RESID 471 (N): N 117.565 117.565 121.292 -3.727 RESID 471 (N): HA 4.373 4.373 4.481 -0.108 RESID 471 (N): CA 55.963 55.963 55.105 0.858 RESID 471 (N): CB 37.240 37.240 38.313 -1.073 RESID 471 (N): H 8.454 8.454 8.664 -0.210 RESID 472 (Q): N 117.288 117.288 115.020 2.268 RESID 472 (Q): HA 4.334 4.334 4.347 -0.013 RESID 472 (Q): CA 56.604 56.604 55.797 0.807 RESID 472 (Q): CB 30.011 30.011 28.221 1.790 RESID 472 (Q): H 7.607 7.607 8.312 -0.705 RESID 473 (R): N 117.974 117.974 121.743 -3.769 RESID 473 (R): HA 4.310 4.310 4.051 0.259 RESID 473 (R): C 175.951 175.951 176.636 -0.685 RESID 473 (R): CA 57.516 57.516 58.426 -0.910 RESID 473 (R): CB 30.657 30.657 30.418 0.239 RESID 473 (R): H 7.555 7.555 7.834 -0.279 RESID 474 (K): N 119.507 119.507 118.682 0.825 RESID 474 (K): HA 4.200 4.200 4.468 -0.268 RESID 474 (K): CA 57.223 57.223 55.084 2.139 RESID 474 (K): CB 33.144 33.144 31.290 1.854 RESID 474 (K): H 7.237 7.237 7.749 -0.512 RESID 475 (Q): N 123.134 123.134 119.727 3.407 RESID 475 (Q): HA 4.200 4.200 4.152 0.048 RESID 475 (Q): CA 55.673 55.673 55.980 -0.306 RESID 475 (Q): CB 30.034 30.034 29.592 0.442 RESID 475 (Q): H 7.995 7.995 8.124 -0.129 RESID 476 (L): N 123.446 123.446 124.223 -0.777 RESID 476 (L): HA 4.288 4.288 4.208 0.080 RESID 476 (L): CA 55.235 55.235 56.093 -0.858 RESID 476 (L): CB 42.233 42.233 40.275 1.958 RESID 476 (L): H 8.228 8.228 8.505 -0.277 RESID 477 (V): N 120.197 120.197 120.258 -0.061 RESID 477 (V): HA 4.050 4.050 4.274 -0.224 RESID 477 (V): CA 62.231 62.231 62.666 -0.435 RESID 477 (V): CB 32.855 32.855 33.161 -0.306 RESID 477 (V): H 7.907 7.907 8.177 -0.270 RESID 478 (A): N 127.433 127.433 122.919 4.514 RESID 478 (A): HA 4.250 4.250 4.329 -0.079 RESID 478 (A): C 177.335 177.335 175.624 1.711 RESID 478 (A): CA 52.857 52.857 52.324 0.533 RESID 478 (A): CB 19.404 19.404 20.026 -0.622 RESID 478 (A): H 8.300 8.300 7.616 0.684 RESID 479 (N): N 117.882 117.882 119.983 -2.101 RESID 479 (N): CA 53.454 53.454 53.730 -0.276 RESID 479 (N): CB 39.117 39.117 39.508 -0.391 RESID 479 (N): H 8.347 8.347 8.606 -0.259 RESID 480 (S): N 116.158 116.158 115.885 0.273 RESID 480 (S): HA 4.440 4.440 4.285 0.155 RESID 480 (S): C 174.523 174.523 175.434 -0.911 RESID 480 (S): CA 58.812 58.812 60.453 -1.641 RESID 480 (S): CB 64.086 64.086 62.784 1.302 RESID 480 (S): H 8.254 8.254 8.577 -0.323 RESID 481 (S): N 117.671 117.671 116.153 1.518 RESID 481 (S): HA 4.449 4.449 4.216 0.233 RESID 481 (S): H 8.269 8.269 8.042 0.227 RESID 483 (V): N 121.006 121.006 121.382 -0.376 RESID 483 (V): HA 4.010 4.010 3.922 0.088 RESID 483 (V): C 176.130 176.130 175.193 0.937 RESID 483 (V): CA 63.131 63.131 64.205 -1.074 RESID 483 (V): CB 32.537 32.537 32.460 0.077 RESID 483 (V): H 8.000 8.000 7.482 0.518 RESID 484 (D): N 123.054 123.054 122.650 0.404 RESID 484 (D): HA 4.505 4.505 4.377 0.128 RESID 484 (D): CA 54.888 54.888 54.969 -0.081 RESID 484 (D): CB 41.269 41.269 40.115 1.154 RESID 484 (D): H 8.234 8.234 8.461 -0.227 RESID 485 (K): N 121.787 121.787 119.339 2.448 RESID 485 (K): HA 4.120 4.120 4.223 -0.103 RESID 485 (K): C 177.335 177.335 177.076 0.259 RESID 485 (K): CA 57.529 57.529 56.939 0.590 RESID 485 (K): CB 32.842 32.842 33.166 -0.324 RESID 485 (K): H 8.158 8.158 8.019 0.139 RESID 486 (L): N 121.787 121.787 117.065 4.722 RESID 486 (L): HA 4.177 4.177 4.671 -0.494 RESID 486 (L): C 177.826 177.826 177.550 0.276 RESID 486 (L): CA 55.986 55.986 54.351 1.635 RESID 486 (L): CB 41.919 41.919 40.844 1.075 RESID 486 (L): H 8.081 8.081 8.484 -0.403 RESID 487 (A): N 123.514 123.514 123.936 -0.422 RESID 487 (A): HA 4.134 4.134 4.113 0.021 RESID 487 (A): C 178.540 178.540 178.594 -0.054 RESID 487 (A): CA 53.466 53.466 54.436 -0.970 RESID 487 (A): CB 18.807 18.807 18.053 0.753 RESID 487 (A): H 7.972 7.972 8.336 -0.364 RESID 488 (A): N 121.787 121.787 119.549 2.238 RESID 488 (A): H 8.004 8.004 7.889 0.115 RESID 489 (A): N 121.702 121.702 122.230 -0.528 RESID 489 (A): HA 4.171 4.171 4.064 0.107 RESID 489 (A): H 7.923 7.923 8.151 -0.228 RESID 490 (L): N 119.946 119.946 117.995 1.951 RESID 490 (L): HA 4.190 4.190 3.964 0.226 RESID 490 (L): CA 55.651 55.651 57.491 -1.840 RESID 490 (L): CB 42.513 42.513 41.858 0.655 RESID 490 (L): H 7.907 7.907 7.591 0.316 RESID 491 (E): N 120.394 120.394 116.567 3.827 RESID 491 (E): HA 4.177 4.177 4.044 0.133 RESID 491 (E): CA 56.911 56.911 57.181 -0.270 RESID 491 (E): CB 30.330 30.330 30.302 0.028 RESID 491 (E): H 8.034 8.034 7.587 0.447 RESID 492 (H): N 119.148 119.148 118.502 0.646 RESID 492 (H): C 174.523 174.523 174.695 -0.172 RESID 492 (H): CA 56.283 56.283 56.794 -0.511 RESID 492 (H): H 8.158 8.158 7.683 0.475 N HA C CA CB H RESID 416 (S): 1.263 0.160 -1.476 -1.915 1.655 -0.163 RESID 417 (S): 0.153 0.004 ----- -0.320 0.109 0.926 RESID 418 (T): 0.321 -0.473 ----- 1.585 -0.596 0.431 RESID 419 (A): 0.028 -0.072 1.163 0.299 0.144 0.107 RESID 420 (I): 2.028 -0.528 0.266 4.791 1.383 0.357 RESID 422 (A): -3.363 -0.244 1.294 1.004 -0.458 0.096 RESID 423 (L): 0.605 0.079 -0.950 0.034 0.822 0.047 RESID 424 (V): 2.173 -0.322 -0.735 2.168 0.279 0.845 RESID 425 (K): -1.687 -0.507 ----- 1.776 0.666 0.478 RESID 426 (K): -1.977 -0.181 0.535 0.249 0.598 0.196 RESID 427 (L): 2.710 -0.250 1.573 1.157 0.440 1.047 RESID 428 (I): 3.121 -0.715 0.734 3.535 -0.648 0.635 RESID 429 (A): -3.639 0.006 ----- -0.097 -0.491 0.419 RESID 430 (A): -2.810 -0.062 2.019 0.007 0.541 -0.790 RESID 431 (E): 0.793 -0.328 -0.337 0.068 -2.044 -0.340 RESID 432 (N): -0.653 -0.179 0.997 -0.922 -0.427 -0.023 RESID 433 (P): ----- -0.157 ----- 0.910 -0.698 ----- RESID 434 (A): -4.792 0.398 -0.785 -0.901 2.035 -0.582 RESID 435 (K): -3.064 0.149 -3.376 -3.490 1.805 -0.458 RESID 436 (P): ----- -0.411 1.409 -0.126 -0.719 ----- RESID 437 (L): 7.102 -0.577 ----- -0.072 1.397 0.357 RESID 438 (S): 7.271 -0.219 -0.245 0.134 -0.276 0.992 RESID 439 (D): -1.869 -0.247 4.125 3.590 -0.248 0.288 RESID 441 (K): 4.104 0.033 0.448 -0.265 -0.619 0.418 RESID 442 (L): 4.505 -0.125 -0.739 0.634 2.689 0.291 RESID 443 (T): 5.928 -0.480 ----- 3.074 -0.585 -0.142 RESID 444 (S): 0.214 0.124 ----- 0.236 0.062 0.155 RESID 445 (L): 2.975 -0.002 2.535 0.684 0.157 0.721 RESID 446 (L): 2.986 -0.321 0.919 2.192 -1.598 0.935 RESID 447 (S): 1.898 -0.491 ----- 0.809 -0.604 -0.059 RESID 448 (E): 2.479 -0.036 0.068 0.562 0.176 -0.076 RESID 449 (Q): -0.567 0.008 -1.610 -0.943 -1.475 -0.263 RESID 450 (G): 0.260 ----- -0.999 0.790 ----- 0.185 RESID 451 (I): -0.752 -0.184 ----- -0.391 0.278 -0.283 RESID 452 (M): 7.160 -0.294 ----- ----- ----- 0.200 RESID 453 (V): 3.426 0.196 -3.151 -3.788 3.475 0.690 RESID 454 (A): -1.515 0.438 -0.852 -3.478 2.036 -0.276 RESID 455 (R): 5.798 0.117 ----- 0.573 -0.291 0.578 RESID 456 (R): -1.828 -0.247 -0.491 0.541 0.116 0.742 RESID 457 (T): 0.168 -0.201 ----- -1.752 -0.461 -1.182 RESID 458 (V): 1.984 -0.290 -0.145 2.117 -0.604 -0.119 RESID 459 (A): 1.449 -0.114 ----- 0.796 0.119 0.444 RESID 460 (K): -1.751 0.007 1.602 0.761 -0.187 -0.160 RESID 461 (Y): 2.531 -0.049 1.395 0.884 -0.647 0.510 RESID 462 (R): 0.698 -0.145 0.370 1.712 -0.918 0.565 RESID 463 (E): 1.511 -0.095 3.915 1.122 -0.695 0.888 RESID 464 (S): 5.034 -0.245 ----- 3.737 -0.137 0.470 RESID 465 (L): 1.930 0.131 ----- -1.931 2.091 -0.154 RESID 466 (S): -0.622 -0.100 ----- 1.076 -1.329 -0.143 RESID 467 (I): -0.841 0.369 -0.434 -2.021 1.252 -0.607 RESID 468 (P): ----- -0.118 ----- 0.294 2.987 ----- RESID 469 (P): ----- -0.439 1.977 -0.067 -0.121 ----- RESID 470 (S): 3.462 -0.990 ----- 5.421 -0.973 0.276 RESID 471 (N): -3.727 -0.108 ----- 0.858 -1.073 -0.210 RESID 472 (Q): 2.268 -0.013 ----- 0.807 1.790 -0.705 RESID 473 (R): -3.769 0.259 -0.685 -0.910 0.239 -0.279 RESID 474 (K): 0.825 -0.268 ----- 2.139 1.854 -0.512 RESID 475 (Q): 3.407 0.048 ----- -0.306 0.442 -0.129 RESID 476 (L): -0.777 0.080 ----- -0.858 1.958 -0.277 RESID 477 (V): -0.061 -0.224 ----- -0.435 -0.306 -0.270 RESID 478 (A): 4.514 -0.079 1.711 0.533 -0.622 0.684 RESID 479 (N): -2.101 ----- ----- -0.276 -0.391 -0.259 RESID 480 (S): 0.273 0.155 -0.911 -1.641 1.302 -0.323 RESID 481 (S): 1.518 0.233 ----- ----- ----- 0.227 RESID 483 (V): -0.376 0.088 0.937 -1.074 0.077 0.518 RESID 484 (D): 0.404 0.128 ----- -0.081 1.154 -0.227 RESID 485 (K): 2.448 -0.103 0.259 0.590 -0.324 0.139 RESID 486 (L): 4.722 -0.494 0.276 1.635 1.075 -0.403 RESID 487 (A): -0.422 0.021 -0.054 -0.970 0.753 -0.364 RESID 488 (A): 2.238 ----- ----- ----- ----- 0.115 RESID 489 (A): -0.528 0.107 ----- ----- ----- -0.228 RESID 490 (L): 1.951 0.226 ----- -1.840 0.655 0.316 RESID 491 (E): 3.827 0.133 ----- -0.270 0.028 0.447 RESID 492 (H): 0.646 ----- -0.172 -0.511 ----- 0.475 DATA CS_STAT_INFO N RMS: 2.926 ppm Count: 71 Average Difference: -1.083 +/- 2.738 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 73 Average Difference: 0.110 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.535 ppm Count: 43 Average Difference: -0.246 +/- 1.533 ppm DATA CS_STAT_INFO CA RMS: 1.731 ppm Count: 71 Average Difference: -0.320 +/- 1.713 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 69 Average Difference: -0.269 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 71 Average Difference: -0.117 +/- 0.470 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 127.626 -1.147 RESID 415 (A): HA 4.280 4.280 4.347 -0.067 RESID 415 (A): C 176.888 176.888 178.060 -1.172 RESID 415 (A): CA 52.211 52.211 53.640 -1.429 RESID 415 (A): CB 19.095 19.095 19.046 0.049 RESID 415 (A): H 8.534 8.534 8.716 -0.182 RESID 416 (S): N 115.855 115.855 113.892 1.963 RESID 416 (S): HA 4.449 4.449 4.336 0.113 RESID 416 (S): C 174.791 174.791 176.215 -1.424 RESID 416 (S): CA 57.839 57.839 60.240 -2.401 RESID 416 (S): CB 64.723 64.723 63.189 1.534 RESID 416 (S): H 8.196 8.196 8.260 -0.064 RESID 417 (S): N 117.712 117.712 118.460 -0.748 RESID 417 (S): HA 4.245 4.245 4.318 -0.073 RESID 417 (S): CA 60.659 60.659 60.656 0.003 RESID 417 (S): CB 63.153 63.153 63.299 -0.146 RESID 417 (S): H 8.733 8.733 7.746 0.987 RESID 418 (T): N 117.253 117.253 116.395 0.858 RESID 418 (T): HA 3.832 3.832 4.213 -0.381 RESID 418 (T): CA 65.956 65.956 65.451 0.505 RESID 418 (T): CB 68.476 68.476 68.767 -0.291 RESID 418 (T): H 7.985 7.985 7.921 0.064 RESID 419 (A): N 125.391 125.391 125.247 0.144 RESID 419 (A): HA 4.100 4.100 4.199 -0.099 RESID 419 (A): C 180.414 180.414 179.004 1.410 RESID 419 (A): CA 55.026 55.026 54.517 0.509 RESID 419 (A): CB 18.460 18.460 18.068 0.392 RESID 419 (A): H 7.799 7.799 7.376 0.423 RESID 420 (I): N 119.148 119.148 117.927 1.221 RESID 420 (I): HA 3.353 3.353 3.760 -0.407 RESID 420 (I): C 177.112 177.112 176.825 0.287 RESID 420 (I): CA 65.961 65.961 61.527 4.434 RESID 420 (I): CB 37.564 37.564 36.021 1.543 RESID 420 (I): H 8.065 8.065 7.529 0.536 RESID 422 (A): N 117.860 117.860 120.356 -2.496 RESID 422 (A): HA 4.010 4.010 4.306 -0.296 RESID 422 (A): C 180.414 180.414 179.279 1.135 RESID 422 (A): CA 55.039 55.039 53.734 1.305 RESID 422 (A): CB 18.152 18.152 18.956 -0.803 RESID 422 (A): H 7.518 7.518 7.485 0.033 RESID 423 (L): N 120.710 120.710 120.132 0.578 RESID 423 (L): HA 4.090 4.090 3.992 0.098 RESID 423 (L): C 178.272 178.272 179.300 -1.028 RESID 423 (L): CA 57.842 57.842 57.692 0.150 RESID 423 (L): CB 42.225 42.225 41.241 0.984 RESID 423 (L): H 7.638 7.638 7.282 0.356 RESID 424 (V): N 119.444 119.444 117.064 2.380 RESID 424 (V): HA 3.310 3.310 3.593 -0.283 RESID 424 (V): C 176.665 176.665 177.306 -0.641 RESID 424 (V): CA 68.149 68.149 66.123 2.026 RESID 424 (V): CB 31.571 31.571 31.221 0.350 RESID 424 (V): H 8.308 8.308 7.659 0.649 RESID 425 (K): N 117.138 117.138 119.006 -1.868 RESID 425 (K): HA 3.600 3.600 4.106 -0.506 RESID 425 (K): CA 60.356 60.356 58.589 1.767 RESID 425 (K): CB 32.834 32.834 32.230 0.604 RESID 425 (K): H 7.774 7.774 7.316 0.458 RESID 426 (K): N 118.718 118.718 120.718 -2.000 RESID 426 (K): HA 3.940 3.940 4.115 -0.175 RESID 426 (K): C 179.209 179.209 178.753 0.456 RESID 426 (K): CA 59.404 59.404 58.921 0.483 RESID 426 (K): CB 33.143 33.143 32.361 0.782 RESID 426 (K): H 7.780 7.780 7.574 0.206 RESID 427 (L): N 120.081 120.081 117.815 2.266 RESID 427 (L): HA 3.930 3.930 4.179 -0.249 RESID 427 (L): C 179.700 179.700 178.463 1.237 RESID 427 (L): CA 57.994 57.994 57.107 0.887 RESID 427 (L): CB 41.907 41.907 41.337 0.570 RESID 427 (L): H 8.517 8.517 7.477 1.040 RESID 428 (I): N 118.014 118.014 115.304 2.710 RESID 428 (I): HA 3.598 3.598 3.872 -0.274 RESID 428 (I): C 178.540 178.540 178.200 0.340 RESID 428 (I): CA 65.640 65.640 62.984 2.656 RESID 428 (I): CB 37.853 37.853 37.824 0.029 RESID 428 (I): H 7.848 7.848 7.335 0.513 RESID 429 (A): N 120.797 120.797 124.368 -3.571 RESID 429 (A): HA 4.065 4.065 4.105 -0.040 RESID 429 (A): CA 54.722 54.722 54.630 0.092 RESID 429 (A): CB 18.166 18.166 18.667 -0.501 RESID 429 (A): H 8.138 8.138 7.877 0.261 RESID 430 (A): N 117.269 117.269 119.302 -2.033 RESID 430 (A): HA 4.412 4.412 4.481 -0.069 RESID 430 (A): C 177.335 177.335 176.486 0.849 RESID 430 (A): CA 51.588 51.588 52.028 -0.440 RESID 430 (A): CB 19.709 19.709 19.202 0.507 RESID 430 (A): H 7.017 7.017 7.517 -0.500 RESID 431 (E): N 120.710 120.710 118.355 2.355 RESID 431 (E): HA 4.200 4.200 4.487 -0.287 RESID 431 (E): C 174.791 174.791 174.055 0.736 RESID 431 (E): CA 55.648 55.648 55.743 -0.095 RESID 431 (E): CB 29.409 29.409 32.580 -3.171 RESID 431 (E): H 7.406 7.406 7.491 -0.085 RESID 432 (N): N 121.962 121.962 120.767 1.195 RESID 432 (N): HA 4.795 4.795 5.061 -0.266 RESID 432 (N): C 175.460 175.460 174.027 1.433 RESID 432 (N): CA 50.348 50.348 50.215 0.133 RESID 432 (N): CB 39.082 39.082 39.232 -0.150 RESID 432 (N): H 8.847 8.847 8.589 0.258 RESID 433 (P): HA 4.260 4.260 4.303 -0.043 RESID 433 (P): CA 64.873 64.873 64.171 0.702 RESID 433 (P): CB 31.635 31.635 32.461 -0.826 RESID 434 (A): N 116.670 116.670 119.987 -3.317 RESID 434 (A): HA 4.320 4.320 3.800 0.520 RESID 434 (A): C 178.093 178.093 178.508 -0.415 RESID 434 (A): CA 52.857 52.857 54.175 -1.318 RESID 434 (A): CB 19.404 19.404 17.396 2.008 RESID 434 (A): H 7.772 7.772 8.343 -0.571 RESID 435 (K): N 118.105 118.105 121.318 -3.213 RESID 435 (K): HA 4.495 4.495 4.413 0.082 RESID 435 (K): C 171.712 171.712 175.011 -3.299 RESID 435 (K): CA 53.766 53.766 57.069 -3.303 RESID 435 (K): CB 33.741 33.741 31.808 1.933 RESID 435 (K): H 7.876 7.876 8.152 -0.276 RESID 436 (P): HA 3.980 3.980 4.380 -0.400 RESID 436 (P): C 176.665 176.665 176.107 0.558 RESID 436 (P): CA 63.156 63.156 62.984 0.172 RESID 436 (P): CB 31.754 31.754 32.258 -0.504 RESID 437 (L): N 120.081 120.081 114.409 5.672 RESID 437 (L): HA 4.173 4.173 4.655 -0.482 RESID 437 (L): CA 54.732 54.732 55.331 -0.599 RESID 437 (L): CB 43.148 43.148 41.741 1.407 RESID 437 (L): H 8.475 8.475 8.118 0.357 RESID 438 (S): N 122.890 122.890 116.992 5.898 RESID 438 (S): HA 4.464 4.464 4.701 -0.237 RESID 438 (S): C 174.077 174.077 174.609 -0.532 RESID 438 (S): CA 57.232 57.232 57.318 -0.086 RESID 438 (S): CB 64.735 64.735 64.788 -0.053 RESID 438 (S): H 8.737 8.737 7.700 1.037 RESID 439 (D): N 122.516 122.516 120.512 2.004 RESID 439 (D): HA 4.519 4.519 4.775 -0.256 RESID 439 (D): C 179.923 179.923 176.391 3.532 RESID 439 (D): CA 58.233 58.233 53.443 4.790 RESID 439 (D): CB 38.783 38.783 39.148 -0.365 RESID 439 (D): H 9.080 9.080 8.884 0.196 RESID 441 (K): N 126.646 126.646 120.470 6.176 RESID 441 (K): HA 4.193 4.193 4.340 -0.147 RESID 441 (K): C 178.986 178.986 177.907 1.079 RESID 441 (K): CA 58.472 58.472 58.466 0.006 RESID 441 (K): CB 31.590 31.590 33.314 -1.724 RESID 441 (K): H 8.190 8.190 7.719 0.471 RESID 442 (L): N 119.597 119.597 117.611 1.986 RESID 442 (L): HA 3.932 3.932 4.028 -0.096 RESID 442 (L): C 178.049 178.049 178.914 -0.865 RESID 442 (L): CA 59.092 59.092 58.502 0.590 RESID 442 (L): CB 43.453 43.453 41.063 2.390 RESID 442 (L): H 8.736 8.736 8.335 0.401 RESID 443 (T): N 114.306 114.306 111.517 2.789 RESID 443 (T): HA 3.684 3.684 4.151 -0.467 RESID 443 (T): CA 68.464 68.464 64.513 3.951 RESID 443 (T): CB 67.736 67.736 67.877 -0.141 RESID 443 (T): H 7.872 7.872 8.202 -0.330 RESID 444 (S): N 119.011 119.011 118.665 0.346 RESID 444 (S): HA 4.304 4.304 4.126 0.178 RESID 444 (S): CA 61.908 61.908 61.876 0.032 RESID 444 (S): CB 63.000 63.000 62.999 0.000 RESID 444 (S): H 7.807 7.807 7.825 -0.018 RESID 445 (L): N 124.290 124.290 121.486 2.804 RESID 445 (L): HA 4.065 4.065 4.018 0.047 RESID 445 (L): C 180.637 180.637 179.497 1.140 RESID 445 (L): CA 58.472 58.472 57.918 0.554 RESID 445 (L): CB 42.223 42.223 42.169 0.054 RESID 445 (L): H 8.691 8.691 7.559 1.132 RESID 446 (L): N 120.394 120.394 118.075 2.319 RESID 446 (L): HA 3.880 3.880 3.977 -0.097 RESID 446 (L): C 179.477 179.477 178.680 0.797 RESID 446 (L): CA 59.087 59.087 57.587 1.500 RESID 446 (L): CB 40.027 40.027 41.258 -1.231 RESID 446 (L): H 8.316 8.316 7.641 0.675 RESID 447 (S): N 117.100 117.100 111.976 5.124 RESID 447 (S): HA 4.150 4.150 4.454 -0.304 RESID 447 (S): CA 61.907 61.907 60.398 1.510 RESID 447 (S): CB 62.534 62.534 62.680 -0.146 RESID 447 (S): H 7.940 7.940 7.573 0.367 RESID 448 (E): N 122.587 122.587 120.088 2.499 RESID 448 (E): HA 4.100 4.100 4.071 0.029 RESID 448 (E): C 177.602 177.602 177.604 -0.002 RESID 448 (E): CA 59.096 59.096 58.703 0.393 RESID 448 (E): CB 29.679 29.679 29.406 0.273 RESID 448 (E): H 7.826 7.826 7.640 0.186 RESID 449 (Q): N 115.407 115.407 115.531 -0.124 RESID 449 (Q): HA 4.451 4.451 4.476 -0.025 RESID 449 (Q): C 175.460 175.460 177.070 -1.610 RESID 449 (Q): CA 55.032 55.032 55.889 -0.857 RESID 449 (Q): CB 28.962 28.962 30.173 -1.211 RESID 449 (Q): H 7.407 7.407 7.730 -0.323 RESID 450 (G): N 106.806 106.806 105.222 1.584 RESID 450 (G): C 173.586 173.586 174.323 -0.737 RESID 450 (G): CA 45.657 45.657 45.174 0.483 RESID 450 (G): H 7.827 7.827 7.538 0.289 RESID 451 (I): N 122.265 122.265 124.096 -1.831 RESID 451 (I): HA 4.050 4.050 4.018 0.032 RESID 451 (I): CA 60.353 60.353 62.107 -1.754 RESID 451 (I): CB 38.475 38.475 38.227 0.248 RESID 451 (I): H 7.752 7.752 7.843 -0.091 RESID 452 (M): N 127.584 127.584 121.469 6.115 RESID 452 (M): HA 4.499 4.499 4.824 -0.325 RESID 452 (M): H 8.550 8.550 8.397 0.153 RESID 453 (V): N 121.175 121.175 118.337 2.838 RESID 453 (V): HA 4.520 4.520 4.447 0.073 RESID 453 (V): C 173.363 173.363 176.400 -3.037 RESID 453 (V): CA 59.408 59.408 62.062 -2.654 RESID 453 (V): CB 35.662 35.662 32.805 2.857 RESID 453 (V): H 8.273 8.273 8.054 0.219 RESID 454 (A): N 123.836 123.836 124.078 -0.242 RESID 454 (A): HA 4.450 4.450 4.030 0.420 RESID 454 (A): C 178.763 178.763 179.609 -0.846 RESID 454 (A): CA 51.289 51.289 55.128 -3.839 RESID 454 (A): CB 20.024 20.024 17.940 2.084 RESID 454 (A): H 8.095 8.095 8.628 -0.533 RESID 455 (R): N 124.309 124.309 119.099 5.210 RESID 455 (R): HA 4.100 4.100 4.362 -0.262 RESID 455 (R): CA 60.025 60.025 59.308 0.717 RESID 455 (R): CB 29.712 29.712 29.815 -0.103 RESID 455 (R): H 8.908 8.908 7.866 1.042 RESID 456 (R): N 115.733 115.733 117.709 -1.976 RESID 456 (R): HA 4.090 4.090 4.275 -0.185 RESID 456 (R): C 178.049 178.049 178.489 -0.440 RESID 456 (R): CA 58.773 58.773 58.132 0.641 RESID 456 (R): CB 29.410 29.410 29.851 -0.441 RESID 456 (R): H 8.606 8.606 7.805 0.801 RESID 457 (T): N 118.198 118.198 116.872 1.326 RESID 457 (T): HA 3.810 3.810 3.952 -0.142 RESID 457 (T): CA 65.672 65.672 67.011 -1.339 RESID 457 (T): CB 68.433 68.433 68.431 0.002 RESID 457 (T): H 7.268 7.268 8.576 -1.308 RESID 458 (V): N 123.230 123.230 120.080 3.150 RESID 458 (V): HA 3.380 3.380 3.936 -0.556 RESID 458 (V): C 177.335 177.335 177.652 -0.317 RESID 458 (V): CA 68.463 68.463 66.336 2.127 RESID 458 (V): CB 30.993 30.993 31.080 -0.087 RESID 458 (V): H 7.755 7.755 8.019 -0.264 RESID 459 (A): N 121.126 121.126 120.406 0.720 RESID 459 (A): HA 3.900 3.900 3.994 -0.094 RESID 459 (A): CA 55.963 55.963 54.849 1.114 RESID 459 (A): CB 18.454 18.454 18.118 0.336 RESID 459 (A): H 8.138 8.138 7.704 0.434 RESID 460 (K): N 117.101 117.101 117.406 -0.305 RESID 460 (K): HA 4.020 4.020 4.080 -0.060 RESID 460 (K): C 180.637 180.637 177.960 2.677 RESID 460 (K): CA 59.393 59.393 57.906 1.487 RESID 460 (K): CB 31.892 31.892 32.222 -0.330 RESID 460 (K): H 7.395 7.395 7.654 -0.259 RESID 461 (Y): N 120.077 120.077 117.009 3.068 RESID 461 (Y): HA 4.380 4.380 4.414 -0.034 RESID 461 (Y): C 179.477 179.477 177.995 1.482 RESID 461 (Y): CA 61.281 61.281 60.963 0.318 RESID 461 (Y): CB 37.847 37.847 38.826 -0.979 RESID 461 (Y): H 8.377 8.377 7.670 0.707 RESID 462 (R): N 122.298 122.298 119.871 2.427 RESID 462 (R): HA 3.775 3.775 4.114 -0.339 RESID 462 (R): C 178.763 178.763 178.678 0.085 RESID 462 (R): CA 61.578 61.578 58.764 2.814 RESID 462 (R): CB 28.842 28.842 29.245 -0.403 RESID 462 (R): H 9.036 9.036 7.870 1.166 RESID 463 (E): N 119.258 119.258 120.031 -0.773 RESID 463 (E): HA 4.012 4.012 4.152 -0.140 RESID 463 (E): C 181.351 181.351 177.081 4.270 RESID 463 (E): CA 59.702 59.702 58.556 1.147 RESID 463 (E): CB 29.092 29.092 29.866 -0.774 RESID 463 (E): H 8.769 8.769 8.157 0.612 RESID 464 (S): N 117.990 117.990 112.518 5.472 RESID 464 (S): HA 4.380 4.380 4.587 -0.207 RESID 464 (S): CA 61.459 61.459 58.639 2.820 RESID 464 (S): CB 62.844 62.844 62.877 -0.033 RESID 464 (S): H 8.369 8.369 7.595 0.774 RESID 465 (L): N 123.666 123.666 122.128 1.538 RESID 465 (L): HA 4.370 4.370 4.666 -0.296 RESID 465 (L): CA 55.030 55.030 54.647 0.383 RESID 465 (L): CB 43.782 43.782 41.667 2.115 RESID 465 (L): H 7.376 7.376 8.509 -1.133 RESID 466 (S): N 112.635 112.635 111.624 1.011 RESID 466 (S): HA 3.980 3.980 4.027 -0.047 RESID 466 (S): CA 59.069 59.069 61.006 -1.937 RESID 466 (S): CB 61.339 61.339 62.790 -1.451 RESID 466 (S): H 8.172 8.172 8.397 -0.225 RESID 467 (I): N 120.858 120.858 124.208 -3.350 RESID 467 (I): HA 4.490 4.490 4.034 0.456 RESID 467 (I): C 174.523 174.523 174.320 0.203 RESID 467 (I): CA 58.472 58.472 60.914 -2.442 RESID 467 (I): CB 40.000 40.000 38.346 1.654 RESID 467 (I): H 7.329 7.329 7.640 -0.311 RESID 468 (P): HA 4.620 4.620 4.685 -0.065 RESID 468 (P): CA 62.300 62.300 61.875 0.425 RESID 468 (P): CB 33.900 33.900 30.949 2.951 RESID 469 (P): HA 4.170 4.170 4.614 -0.444 RESID 469 (P): C 177.602 177.602 175.555 2.047 RESID 469 (P): CA 62.845 62.845 62.879 -0.034 RESID 469 (P): CB 32.111 32.111 32.580 -0.469 RESID 470 (S): N 116.953 116.953 113.666 3.287 RESID 470 (S): HA 3.480 3.480 4.427 -0.947 RESID 470 (S): CA 63.331 63.331 58.296 5.035 RESID 470 (S): CB 61.937 61.937 64.856 -2.919 RESID 470 (S): H 8.554 8.554 8.315 0.239 RESID 471 (N): N 117.565 117.565 118.611 -1.046 RESID 471 (N): HA 4.373 4.373 4.321 0.052 RESID 471 (N): CA 55.963 55.963 56.137 -0.174 RESID 471 (N): CB 37.240 37.240 37.237 0.003 RESID 471 (N): H 8.454 8.454 8.512 -0.058 RESID 472 (Q): N 117.288 117.288 118.862 -1.574 RESID 472 (Q): HA 4.334 4.334 4.287 0.047 RESID 472 (Q): CA 56.604 56.604 56.130 0.474 RESID 472 (Q): CB 30.011 30.011 30.260 -0.249 RESID 472 (Q): H 7.607 7.607 8.209 -0.602 RESID 473 (R): N 117.974 117.974 120.802 -2.828 RESID 473 (R): HA 4.310 4.310 4.070 0.240 RESID 473 (R): C 175.951 175.951 175.118 0.833 RESID 473 (R): CA 57.516 57.516 56.237 1.279 RESID 473 (R): CB 30.657 30.657 29.524 1.133 RESID 473 (R): H 7.555 7.555 7.566 -0.011 RESID 474 (K): N 119.507 119.507 122.648 -3.141 RESID 474 (K): HA 4.200 4.200 4.060 0.140 RESID 474 (K): CA 57.223 57.223 57.162 0.061 RESID 474 (K): CB 33.144 33.144 32.820 0.324 RESID 474 (K): H 7.237 7.237 8.218 -0.981 RESID 475 (Q): N 123.134 123.134 123.712 -0.578 RESID 475 (Q): HA 4.200 4.200 4.064 0.136 RESID 475 (Q): CA 55.673 55.673 58.595 -2.922 RESID 475 (Q): CB 30.034 30.034 28.934 1.100 RESID 475 (Q): H 7.995 7.995 8.915 -0.920 RESID 476 (L): N 123.446 123.446 112.526 10.920 RESID 476 (L): HA 4.288 4.288 4.383 -0.095 RESID 476 (L): CA 55.235 55.235 55.005 0.230 RESID 476 (L): CB 42.233 42.233 43.455 -1.222 RESID 476 (L): H 8.228 8.228 7.733 0.495 RESID 477 (V): N 120.197 120.197 116.529 3.668 RESID 477 (V): HA 4.050 4.050 4.479 -0.429 RESID 477 (V): CA 62.231 62.231 61.047 1.184 RESID 477 (V): CB 32.855 32.855 34.242 -1.387 RESID 477 (V): H 7.907 7.907 7.707 0.201 RESID 478 (A): N 127.433 127.433 123.371 4.062 RESID 478 (A): HA 4.250 4.250 4.598 -0.348 RESID 478 (A): C 177.335 177.335 176.836 0.499 RESID 478 (A): CA 52.857 52.857 51.945 0.912 RESID 478 (A): CB 19.404 19.404 19.577 -0.173 RESID 478 (A): H 8.300 8.300 8.463 -0.163 RESID 479 (N): N 117.882 117.882 117.938 -0.056 RESID 479 (N): CA 53.454 53.454 54.621 -1.167 RESID 479 (N): CB 39.117 39.117 38.674 0.443 RESID 479 (N): H 8.347 8.347 8.259 0.088 RESID 480 (S): N 116.158 116.158 114.435 1.723 RESID 480 (S): HA 4.440 4.440 4.451 -0.011 RESID 480 (S): C 174.523 174.523 176.785 -2.262 RESID 480 (S): CA 58.812 58.812 60.409 -1.597 RESID 480 (S): CB 64.086 64.086 63.335 0.751 RESID 480 (S): H 8.254 8.254 8.226 0.028 RESID 481 (S): N 117.671 117.671 117.033 0.638 RESID 481 (S): HA 4.449 4.449 4.348 0.101 RESID 481 (S): H 8.269 8.269 8.363 -0.094 RESID 483 (V): N 121.006 121.006 115.431 5.575 RESID 483 (V): HA 4.010 4.010 3.780 0.230 RESID 483 (V): C 176.130 176.130 175.322 0.808 RESID 483 (V): CA 63.131 63.131 63.099 0.032 RESID 483 (V): CB 32.537 32.537 29.928 2.609 RESID 483 (V): H 8.000 8.000 7.585 0.415 RESID 484 (D): N 123.054 123.054 117.420 5.634 RESID 484 (D): HA 4.505 4.505 4.345 0.160 RESID 484 (D): CA 54.888 54.888 55.269 -0.381 RESID 484 (D): CB 41.269 41.269 39.825 1.444 RESID 484 (D): H 8.234 8.234 8.817 -0.583 RESID 485 (K): N 121.787 121.787 118.076 3.711 RESID 485 (K): HA 4.120 4.120 4.125 -0.005 RESID 485 (K): C 177.335 177.335 176.328 1.007 RESID 485 (K): CA 57.529 57.529 57.275 0.254 RESID 485 (K): CB 32.842 32.842 32.964 -0.122 RESID 485 (K): H 8.158 8.158 7.681 0.477 RESID 486 (L): N 121.787 121.787 122.614 -0.827 RESID 486 (L): HA 4.177 4.177 4.547 -0.370 RESID 486 (L): C 177.826 177.826 177.721 0.105 RESID 486 (L): CA 55.986 55.986 54.759 1.227 RESID 486 (L): CB 41.919 41.919 41.692 0.227 RESID 486 (L): H 8.081 8.081 8.541 -0.460 RESID 487 (A): N 123.514 123.514 123.573 -0.059 RESID 487 (A): HA 4.134 4.134 4.124 0.010 RESID 487 (A): C 178.540 178.540 179.159 -0.619 RESID 487 (A): CA 53.466 53.466 54.043 -0.577 RESID 487 (A): CB 18.807 18.807 18.324 0.483 RESID 487 (A): H 7.972 7.972 8.156 -0.184 RESID 488 (A): N 121.787 121.787 121.699 0.088 RESID 488 (A): H 8.004 8.004 8.318 -0.314 RESID 489 (A): N 121.702 121.702 121.614 0.088 RESID 489 (A): HA 4.171 4.171 4.004 0.167 RESID 489 (A): H 7.923 7.923 7.749 0.174 RESID 490 (L): N 119.946 119.946 118.945 1.001 RESID 490 (L): HA 4.190 4.190 4.000 0.190 RESID 490 (L): CA 55.651 55.651 57.153 -1.502 RESID 490 (L): CB 42.513 42.513 41.873 0.640 RESID 490 (L): H 7.907 7.907 7.609 0.298 RESID 491 (E): N 120.394 120.394 117.959 2.435 RESID 491 (E): HA 4.177 4.177 4.049 0.128 RESID 491 (E): CA 56.911 56.911 57.694 -0.783 RESID 491 (E): CB 30.330 30.330 29.879 0.451 RESID 491 (E): H 8.034 8.034 7.676 0.358 RESID 492 (H): N 119.148 119.148 117.938 1.210 RESID 492 (H): C 174.523 174.523 174.360 0.163 RESID 492 (H): CA 56.283 56.283 56.618 -0.335 RESID 492 (H): H 8.158 8.158 7.764 0.394 N HA C CA CB H RESID 416 (S): 1.963 0.113 -1.424 -2.401 1.534 -0.064 RESID 417 (S): -0.748 -0.073 ----- 0.003 -0.146 0.987 RESID 418 (T): 0.858 -0.381 ----- 0.505 -0.291 0.064 RESID 419 (A): 0.144 -0.099 1.410 0.509 0.392 0.423 RESID 420 (I): 1.221 -0.407 0.287 4.434 1.543 0.536 RESID 422 (A): -2.496 -0.296 1.135 1.305 -0.803 0.033 RESID 423 (L): 0.578 0.098 -1.028 0.150 0.984 0.356 RESID 424 (V): 2.380 -0.283 -0.641 2.026 0.350 0.649 RESID 425 (K): -1.868 -0.506 ----- 1.767 0.604 0.458 RESID 426 (K): -2.000 -0.175 0.456 0.483 0.782 0.206 RESID 427 (L): 2.266 -0.249 1.237 0.887 0.570 1.040 RESID 428 (I): 2.710 -0.274 0.340 2.656 0.029 0.513 RESID 429 (A): -3.571 -0.040 ----- 0.092 -0.501 0.261 RESID 430 (A): -2.033 -0.069 0.849 -0.440 0.507 -0.500 RESID 431 (E): 2.355 -0.287 0.736 -0.095 -3.171 -0.085 RESID 432 (N): 1.195 -0.266 1.433 0.133 -0.150 0.258 RESID 433 (P): ----- -0.043 ----- 0.702 -0.826 ----- RESID 434 (A): -3.317 0.520 -0.415 -1.318 2.008 -0.571 RESID 435 (K): -3.213 0.082 -3.299 -3.303 1.933 -0.276 RESID 436 (P): ----- -0.400 0.558 0.172 -0.504 ----- RESID 437 (L): 5.672 -0.482 ----- -0.599 1.407 0.357 RESID 438 (S): 5.898 -0.237 -0.532 -0.086 -0.053 1.037 RESID 439 (D): 2.004 -0.256 3.532 4.790 -0.365 0.196 RESID 441 (K): 6.176 -0.147 1.079 0.006 -1.724 0.471 RESID 442 (L): 1.986 -0.096 -0.865 0.590 2.390 0.401 RESID 443 (T): 2.789 -0.467 ----- 3.951 -0.141 -0.330 RESID 444 (S): 0.346 0.178 ----- 0.032 0.000 -0.018 RESID 445 (L): 2.804 0.047 1.140 0.554 0.054 1.132 RESID 446 (L): 2.319 -0.097 0.797 1.500 -1.231 0.675 RESID 447 (S): 5.124 -0.304 ----- 1.510 -0.146 0.367 RESID 448 (E): 2.499 0.029 -0.002 0.393 0.273 0.186 RESID 449 (Q): -0.124 -0.025 -1.610 -0.857 -1.211 -0.323 RESID 450 (G): 1.584 ----- -0.737 0.483 ----- 0.289 RESID 451 (I): -1.831 0.032 ----- -1.754 0.248 -0.091 RESID 452 (M): 6.115 -0.325 ----- ----- ----- 0.153 RESID 453 (V): 2.838 0.073 -3.037 -2.654 2.857 0.219 RESID 454 (A): -0.242 0.420 -0.846 -3.839 2.084 -0.533 RESID 455 (R): 5.210 -0.262 ----- 0.717 -0.103 1.042 RESID 456 (R): -1.976 -0.185 -0.440 0.641 -0.441 0.801 RESID 457 (T): 1.326 -0.142 ----- -1.339 0.002 -1.308 RESID 458 (V): 3.150 -0.556 -0.317 2.127 -0.087 -0.264 RESID 459 (A): 0.720 -0.094 ----- 1.114 0.336 0.434 RESID 460 (K): -0.305 -0.060 2.677 1.487 -0.330 -0.259 RESID 461 (Y): 3.068 -0.034 1.482 0.318 -0.979 0.707 RESID 462 (R): 2.427 -0.339 0.085 2.814 -0.403 1.166 RESID 463 (E): -0.773 -0.140 4.270 1.147 -0.774 0.612 RESID 464 (S): 5.472 -0.207 ----- 2.820 -0.033 0.774 RESID 465 (L): 1.538 -0.296 ----- 0.383 2.115 -1.133 RESID 466 (S): 1.011 -0.047 ----- -1.937 -1.451 -0.225 RESID 467 (I): -3.350 0.456 0.203 -2.442 1.654 -0.311 RESID 468 (P): ----- -0.065 ----- 0.425 2.951 ----- RESID 469 (P): ----- -0.444 2.047 -0.034 -0.469 ----- RESID 470 (S): 3.287 -0.947 ----- 5.035 -2.919 0.239 RESID 471 (N): -1.046 0.052 ----- -0.174 0.003 -0.058 RESID 472 (Q): -1.574 0.047 ----- 0.474 -0.249 -0.602 RESID 473 (R): -2.828 0.240 0.833 1.279 1.133 -0.011 RESID 474 (K): -3.141 0.140 ----- 0.061 0.324 -0.981 RESID 475 (Q): -0.578 0.136 ----- -2.922 1.100 -0.920 RESID 476 (L): 10.920 -0.095 ----- 0.230 -1.222 0.495 RESID 477 (V): 3.668 -0.429 ----- 1.184 -1.387 0.201 RESID 478 (A): 4.062 -0.348 0.499 0.912 -0.173 -0.163 RESID 479 (N): -0.056 ----- ----- -1.167 0.443 0.088 RESID 480 (S): 1.723 -0.011 -2.262 -1.597 0.751 0.028 RESID 481 (S): 0.638 0.101 ----- ----- ----- -0.094 RESID 483 (V): 5.575 0.230 0.808 0.032 2.609 0.415 RESID 484 (D): 5.634 0.160 ----- -0.381 1.444 -0.583 RESID 485 (K): 3.711 -0.005 1.007 0.254 -0.122 0.477 RESID 486 (L): -0.827 -0.370 0.105 1.227 0.227 -0.460 RESID 487 (A): -0.059 0.010 -0.619 -0.577 0.483 -0.184 RESID 488 (A): 0.088 ----- ----- ----- ----- -0.314 RESID 489 (A): 0.088 0.167 ----- ----- ----- 0.174 RESID 490 (L): 1.001 0.190 ----- -1.502 0.640 0.298 RESID 491 (E): 2.435 0.128 ----- -0.783 0.451 0.358 RESID 492 (H): 1.210 ----- 0.163 -0.335 ----- 0.394 DATA CS_STAT_INFO N RMS: 3.090 ppm Count: 71 Average Difference: -1.305 +/- 2.821 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 73 Average Difference: 0.103 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.484 ppm Count: 43 Average Difference: -0.231 +/- 1.483 ppm DATA CS_STAT_INFO CA RMS: 1.734 ppm Count: 71 Average Difference: -0.287 +/- 1.722 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 69 Average Difference: -0.215 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 71 Average Difference: -0.129 +/- 0.528 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 124.532 1.947 RESID 415 (A): HA 4.280 4.280 4.364 -0.084 RESID 415 (A): C 176.888 176.888 178.093 -1.205 RESID 415 (A): CA 52.211 52.211 53.370 -1.159 RESID 415 (A): CB 19.095 19.095 19.185 -0.090 RESID 415 (A): H 8.534 8.534 8.383 0.151 RESID 416 (S): N 115.855 115.855 114.117 1.738 RESID 416 (S): HA 4.449 4.449 4.357 0.092 RESID 416 (S): C 174.791 174.791 176.069 -1.278 RESID 416 (S): CA 57.839 57.839 60.223 -2.384 RESID 416 (S): CB 64.723 64.723 63.146 1.577 RESID 416 (S): H 8.196 8.196 8.212 -0.016 RESID 417 (S): N 117.712 117.712 118.858 -1.146 RESID 417 (S): HA 4.245 4.245 4.244 0.001 RESID 417 (S): CA 60.659 60.659 61.389 -0.730 RESID 417 (S): CB 63.153 63.153 63.072 0.081 RESID 417 (S): H 8.733 8.733 7.686 1.047 RESID 418 (T): N 117.253 117.253 116.234 1.019 RESID 418 (T): HA 3.832 3.832 4.183 -0.351 RESID 418 (T): CA 65.956 65.956 65.018 0.938 RESID 418 (T): CB 68.476 68.476 68.830 -0.354 RESID 418 (T): H 7.985 7.985 8.448 -0.463 RESID 419 (A): N 125.391 125.391 125.153 0.238 RESID 419 (A): HA 4.100 4.100 4.234 -0.134 RESID 419 (A): C 180.414 180.414 178.780 1.634 RESID 419 (A): CA 55.026 55.026 54.626 0.400 RESID 419 (A): CB 18.460 18.460 18.121 0.339 RESID 419 (A): H 7.799 7.799 7.462 0.337 RESID 420 (I): N 119.148 119.148 117.702 1.446 RESID 420 (I): HA 3.353 3.353 3.856 -0.503 RESID 420 (I): C 177.112 177.112 177.379 -0.267 RESID 420 (I): CA 65.961 65.961 62.304 3.657 RESID 420 (I): CB 37.564 37.564 36.330 1.234 RESID 420 (I): H 8.065 8.065 7.229 0.836 RESID 422 (A): N 117.860 117.860 119.453 -1.593 RESID 422 (A): HA 4.010 4.010 4.262 -0.252 RESID 422 (A): C 180.414 180.414 179.633 0.781 RESID 422 (A): CA 55.039 55.039 53.945 1.094 RESID 422 (A): CB 18.152 18.152 18.628 -0.476 RESID 422 (A): H 7.518 7.518 7.675 -0.157 RESID 423 (L): N 120.710 120.710 119.839 0.871 RESID 423 (L): HA 4.090 4.090 3.931 0.159 RESID 423 (L): C 178.272 178.272 179.333 -1.061 RESID 423 (L): CA 57.842 57.842 57.569 0.273 RESID 423 (L): CB 42.225 42.225 41.691 0.534 RESID 423 (L): H 7.638 7.638 7.336 0.302 RESID 424 (V): N 119.444 119.444 116.973 2.471 RESID 424 (V): HA 3.310 3.310 3.671 -0.361 RESID 424 (V): C 176.665 176.665 177.182 -0.517 RESID 424 (V): CA 68.149 68.149 65.597 2.553 RESID 424 (V): CB 31.571 31.571 30.741 0.830 RESID 424 (V): H 8.308 8.308 8.097 0.211 RESID 425 (K): N 117.138 117.138 118.529 -1.391 RESID 425 (K): HA 3.600 3.600 4.186 -0.586 RESID 425 (K): CA 60.356 60.356 58.127 2.229 RESID 425 (K): CB 32.834 32.834 32.304 0.530 RESID 425 (K): H 7.774 7.774 7.502 0.272 RESID 426 (K): N 118.718 118.718 121.066 -2.348 RESID 426 (K): HA 3.940 3.940 4.156 -0.216 RESID 426 (K): C 179.209 179.209 178.732 0.477 RESID 426 (K): CA 59.404 59.404 59.039 0.365 RESID 426 (K): CB 33.143 33.143 32.415 0.728 RESID 426 (K): H 7.780 7.780 7.752 0.028 RESID 427 (L): N 120.081 120.081 118.197 1.884 RESID 427 (L): HA 3.930 3.930 4.109 -0.179 RESID 427 (L): C 179.700 179.700 177.939 1.761 RESID 427 (L): CA 57.994 57.994 57.492 0.502 RESID 427 (L): CB 41.907 41.907 41.198 0.709 RESID 427 (L): H 8.517 8.517 7.505 1.012 RESID 428 (I): N 118.014 118.014 114.835 3.179 RESID 428 (I): HA 3.598 3.598 3.972 -0.374 RESID 428 (I): C 178.540 178.540 177.756 0.784 RESID 428 (I): CA 65.640 65.640 62.688 2.952 RESID 428 (I): CB 37.853 37.853 38.403 -0.550 RESID 428 (I): H 7.848 7.848 7.051 0.797 RESID 429 (A): N 120.797 120.797 124.094 -3.297 RESID 429 (A): HA 4.065 4.065 4.063 0.002 RESID 429 (A): CA 54.722 54.722 54.675 0.047 RESID 429 (A): CB 18.166 18.166 18.691 -0.525 RESID 429 (A): H 8.138 8.138 8.188 -0.050 RESID 430 (A): N 117.269 117.269 120.495 -3.226 RESID 430 (A): HA 4.412 4.412 4.493 -0.081 RESID 430 (A): C 177.335 177.335 176.569 0.766 RESID 430 (A): CA 51.588 51.588 51.908 -0.320 RESID 430 (A): CB 19.709 19.709 18.746 0.963 RESID 430 (A): H 7.017 7.017 7.568 -0.551 RESID 431 (E): N 120.710 120.710 118.207 2.503 RESID 431 (E): HA 4.200 4.200 4.496 -0.296 RESID 431 (E): C 174.791 174.791 174.000 0.791 RESID 431 (E): CA 55.648 55.648 55.254 0.394 RESID 431 (E): CB 29.409 29.409 32.679 -3.270 RESID 431 (E): H 7.406 7.406 7.637 -0.231 RESID 432 (N): N 121.962 121.962 120.100 1.862 RESID 432 (N): HA 4.795 4.795 4.962 -0.167 RESID 432 (N): C 175.460 175.460 174.566 0.894 RESID 432 (N): CA 50.348 50.348 50.301 0.047 RESID 432 (N): CB 39.082 39.082 38.834 0.248 RESID 432 (N): H 8.847 8.847 8.648 0.199 RESID 433 (P): HA 4.260 4.260 4.525 -0.265 RESID 433 (P): CA 64.873 64.873 63.748 1.125 RESID 433 (P): CB 31.635 31.635 31.593 0.042 RESID 434 (A): N 116.670 116.670 123.048 -6.378 RESID 434 (A): HA 4.320 4.320 4.167 0.153 RESID 434 (A): C 178.093 178.093 178.464 -0.371 RESID 434 (A): CA 52.857 52.857 54.200 -1.343 RESID 434 (A): CB 19.404 19.404 18.445 0.959 RESID 434 (A): H 7.772 7.772 7.677 0.095 RESID 435 (K): N 118.105 118.105 118.804 -0.699 RESID 435 (K): HA 4.495 4.495 4.372 0.123 RESID 435 (K): C 171.712 171.712 175.195 -3.483 RESID 435 (K): CA 53.766 53.766 57.522 -3.756 RESID 435 (K): CB 33.741 33.741 31.421 2.320 RESID 435 (K): H 7.876 7.876 8.234 -0.358 RESID 436 (P): HA 3.980 3.980 4.383 -0.403 RESID 436 (P): C 176.665 176.665 175.602 1.063 RESID 436 (P): CA 63.156 63.156 63.148 0.008 RESID 436 (P): CB 31.754 31.754 32.398 -0.644 RESID 437 (L): N 120.081 120.081 113.322 6.759 RESID 437 (L): HA 4.173 4.173 4.650 -0.477 RESID 437 (L): CA 54.732 54.732 55.211 -0.479 RESID 437 (L): CB 43.148 43.148 41.882 1.266 RESID 437 (L): H 8.475 8.475 8.074 0.401 RESID 438 (S): N 122.890 122.890 115.929 6.961 RESID 438 (S): HA 4.464 4.464 4.815 -0.351 RESID 438 (S): C 174.077 174.077 174.406 -0.329 RESID 438 (S): CA 57.232 57.232 57.655 -0.423 RESID 438 (S): CB 64.735 64.735 65.414 -0.679 RESID 438 (S): H 8.737 8.737 7.760 0.977 RESID 439 (D): N 122.516 122.516 119.367 3.149 RESID 439 (D): HA 4.519 4.519 4.732 -0.213 RESID 439 (D): C 179.923 179.923 176.843 3.080 RESID 439 (D): CA 58.233 58.233 54.068 4.165 RESID 439 (D): CB 38.783 38.783 40.260 -1.477 RESID 439 (D): H 9.080 9.080 8.710 0.370 RESID 441 (K): N 126.646 126.646 121.643 5.003 RESID 441 (K): HA 4.193 4.193 4.074 0.119 RESID 441 (K): C 178.986 178.986 178.158 0.828 RESID 441 (K): CA 58.472 58.472 59.361 -0.889 RESID 441 (K): CB 31.590 31.590 32.504 -0.914 RESID 441 (K): H 8.190 8.190 7.761 0.429 RESID 442 (L): N 119.597 119.597 114.305 5.292 RESID 442 (L): HA 3.932 3.932 4.166 -0.234 RESID 442 (L): C 178.049 178.049 178.851 -0.802 RESID 442 (L): CA 59.092 59.092 57.464 1.628 RESID 442 (L): CB 43.453 43.453 41.220 2.233 RESID 442 (L): H 8.736 8.736 8.086 0.650 RESID 443 (T): N 114.306 114.306 111.750 2.556 RESID 443 (T): HA 3.684 3.684 4.214 -0.530 RESID 443 (T): CA 68.464 68.464 63.541 4.923 RESID 443 (T): CB 67.736 67.736 68.514 -0.778 RESID 443 (T): H 7.872 7.872 7.716 0.156 RESID 444 (S): N 119.011 119.011 118.746 0.265 RESID 444 (S): HA 4.304 4.304 4.086 0.218 RESID 444 (S): CA 61.908 61.908 61.968 -0.060 RESID 444 (S): CB 63.000 63.000 62.916 0.083 RESID 444 (S): H 7.807 7.807 7.371 0.436 RESID 445 (L): N 124.290 124.290 120.457 3.833 RESID 445 (L): HA 4.065 4.065 4.056 0.009 RESID 445 (L): C 180.637 180.637 177.768 2.869 RESID 445 (L): CA 58.472 58.472 57.620 0.852 RESID 445 (L): CB 42.223 42.223 42.113 0.110 RESID 445 (L): H 8.691 8.691 7.546 1.145 RESID 446 (L): N 120.394 120.394 116.602 3.792 RESID 446 (L): HA 3.880 3.880 4.263 -0.383 RESID 446 (L): C 179.477 179.477 177.957 1.520 RESID 446 (L): CA 59.087 59.087 55.985 3.102 RESID 446 (L): CB 40.027 40.027 42.568 -2.541 RESID 446 (L): H 8.316 8.316 7.618 0.698 RESID 447 (S): N 117.100 117.100 113.780 3.320 RESID 447 (S): HA 4.150 4.150 4.427 -0.277 RESID 447 (S): CA 61.907 61.907 60.005 1.902 RESID 447 (S): CB 62.534 62.534 62.904 -0.370 RESID 447 (S): H 7.940 7.940 7.362 0.578 RESID 448 (E): N 122.587 122.587 120.260 2.327 RESID 448 (E): HA 4.100 4.100 4.074 0.026 RESID 448 (E): C 177.602 177.602 177.753 -0.151 RESID 448 (E): CA 59.096 59.096 58.943 0.153 RESID 448 (E): CB 29.679 29.679 29.397 0.282 RESID 448 (E): H 7.826 7.826 7.778 0.048 RESID 449 (Q): N 115.407 115.407 115.482 -0.075 RESID 449 (Q): HA 4.451 4.451 4.475 -0.024 RESID 449 (Q): C 175.460 175.460 177.111 -1.651 RESID 449 (Q): CA 55.032 55.032 55.950 -0.918 RESID 449 (Q): CB 28.962 28.962 30.207 -1.245 RESID 449 (Q): H 7.407 7.407 7.720 -0.313 RESID 450 (G): N 106.806 106.806 107.097 -0.291 RESID 450 (G): C 173.586 173.586 174.354 -0.768 RESID 450 (G): CA 45.657 45.657 45.069 0.588 RESID 450 (G): H 7.827 7.827 7.623 0.204 RESID 451 (I): N 122.265 122.265 123.384 -1.119 RESID 451 (I): HA 4.050 4.050 3.996 0.054 RESID 451 (I): CA 60.353 60.353 62.262 -1.909 RESID 451 (I): CB 38.475 38.475 38.638 -0.163 RESID 451 (I): H 7.752 7.752 7.821 -0.069 RESID 452 (M): N 127.584 127.584 121.273 6.311 RESID 452 (M): HA 4.499 4.499 4.935 -0.436 RESID 452 (M): H 8.550 8.550 8.376 0.174 RESID 453 (V): N 121.175 121.175 118.515 2.660 RESID 453 (V): HA 4.520 4.520 4.342 0.178 RESID 453 (V): C 173.363 173.363 176.618 -3.255 RESID 453 (V): CA 59.408 59.408 62.688 -3.280 RESID 453 (V): CB 35.662 35.662 32.587 3.075 RESID 453 (V): H 8.273 8.273 8.090 0.183 RESID 454 (A): N 123.836 123.836 123.484 0.352 RESID 454 (A): HA 4.450 4.450 4.012 0.438 RESID 454 (A): C 178.763 178.763 179.348 -0.585 RESID 454 (A): CA 51.289 51.289 55.222 -3.933 RESID 454 (A): CB 20.024 20.024 18.024 2.000 RESID 454 (A): H 8.095 8.095 8.822 -0.727 RESID 455 (R): N 124.309 124.309 118.309 6.000 RESID 455 (R): HA 4.100 4.100 4.199 -0.099 RESID 455 (R): CA 60.025 60.025 58.973 1.052 RESID 455 (R): CB 29.712 29.712 29.245 0.467 RESID 455 (R): H 8.908 8.908 7.832 1.076 RESID 456 (R): N 115.733 115.733 118.362 -2.629 RESID 456 (R): HA 4.090 4.090 4.435 -0.345 RESID 456 (R): C 178.049 178.049 178.324 -0.275 RESID 456 (R): CA 58.773 58.773 58.041 0.732 RESID 456 (R): CB 29.410 29.410 29.326 0.084 RESID 456 (R): H 8.606 8.606 7.753 0.853 RESID 457 (T): N 118.198 118.198 117.826 0.372 RESID 457 (T): HA 3.810 3.810 4.137 -0.327 RESID 457 (T): CA 65.672 65.672 66.963 -1.291 RESID 457 (T): CB 68.433 68.433 68.455 -0.022 RESID 457 (T): H 7.268 7.268 8.638 -1.370 RESID 458 (V): N 123.230 123.230 120.188 3.042 RESID 458 (V): HA 3.380 3.380 3.629 -0.249 RESID 458 (V): C 177.335 177.335 177.691 -0.356 RESID 458 (V): CA 68.463 68.463 66.147 2.316 RESID 458 (V): CB 30.993 30.993 31.019 -0.026 RESID 458 (V): H 7.755 7.755 7.909 -0.154 RESID 459 (A): N 121.126 121.126 121.112 0.014 RESID 459 (A): HA 3.900 3.900 4.088 -0.188 RESID 459 (A): CA 55.963 55.963 55.118 0.845 RESID 459 (A): CB 18.454 18.454 18.380 0.074 RESID 459 (A): H 8.138 8.138 7.696 0.442 RESID 460 (K): N 117.101 117.101 118.966 -1.865 RESID 460 (K): HA 4.020 4.020 4.029 -0.009 RESID 460 (K): C 180.637 180.637 178.918 1.719 RESID 460 (K): CA 59.393 59.393 58.639 0.754 RESID 460 (K): CB 31.892 31.892 31.857 0.035 RESID 460 (K): H 7.395 7.395 8.110 -0.715 RESID 461 (Y): N 120.077 120.077 119.412 0.665 RESID 461 (Y): HA 4.380 4.380 4.367 0.014 RESID 461 (Y): C 179.477 179.477 176.855 2.622 RESID 461 (Y): CA 61.281 61.281 60.666 0.615 RESID 461 (Y): CB 37.847 37.847 38.595 -0.748 RESID 461 (Y): H 8.377 8.377 7.486 0.891 RESID 462 (R): N 122.298 122.298 119.444 2.854 RESID 462 (R): HA 3.775 3.775 3.926 -0.151 RESID 462 (R): C 178.763 178.763 178.094 0.669 RESID 462 (R): CA 61.578 61.578 59.623 1.955 RESID 462 (R): CB 28.842 28.842 29.401 -0.559 RESID 462 (R): H 9.036 9.036 8.356 0.680 RESID 463 (E): N 119.258 119.258 119.191 0.067 RESID 463 (E): HA 4.012 4.012 4.119 -0.107 RESID 463 (E): C 181.351 181.351 178.255 3.096 RESID 463 (E): CA 59.702 59.702 58.615 1.087 RESID 463 (E): CB 29.092 29.092 29.066 0.026 RESID 463 (E): H 8.769 8.769 7.810 0.959 RESID 464 (S): N 117.990 117.990 115.294 2.696 RESID 464 (S): HA 4.380 4.380 4.216 0.164 RESID 464 (S): CA 61.459 61.459 61.114 0.346 RESID 464 (S): CB 62.844 62.844 63.493 -0.649 RESID 464 (S): H 8.369 8.369 7.651 0.718 RESID 465 (L): N 123.666 123.666 119.722 3.944 RESID 465 (L): HA 4.370 4.370 4.087 0.283 RESID 465 (L): CA 55.030 55.030 56.617 -1.587 RESID 465 (L): CB 43.782 43.782 42.517 1.265 RESID 465 (L): H 7.376 7.376 7.630 -0.254 RESID 466 (S): N 112.635 112.635 111.681 0.954 RESID 466 (S): HA 3.980 3.980 4.023 -0.043 RESID 466 (S): CA 59.069 59.069 58.506 0.563 RESID 466 (S): CB 61.339 61.339 61.780 -0.441 RESID 466 (S): H 8.172 8.172 7.724 0.448 RESID 467 (I): N 120.858 120.858 119.227 1.631 RESID 467 (I): HA 4.490 4.490 4.687 -0.197 RESID 467 (I): C 174.523 174.523 173.862 0.661 RESID 467 (I): CA 58.472 58.472 58.163 0.309 RESID 467 (I): CB 40.000 40.000 38.165 1.835 RESID 467 (I): H 7.329 7.329 7.994 -0.665 RESID 468 (P): HA 4.620 4.620 4.700 -0.080 RESID 468 (P): CA 62.300 62.300 62.194 0.106 RESID 468 (P): CB 33.900 33.900 31.000 2.900 RESID 469 (P): HA 4.170 4.170 4.517 -0.347 RESID 469 (P): C 177.602 177.602 176.528 1.074 RESID 469 (P): CA 62.845 62.845 62.352 0.493 RESID 469 (P): CB 32.111 32.111 32.826 -0.715 RESID 470 (S): N 116.953 116.953 114.183 2.770 RESID 470 (S): HA 3.480 3.480 4.399 -0.919 RESID 470 (S): CA 63.331 63.331 58.592 4.739 RESID 470 (S): CB 61.937 61.937 63.032 -1.095 RESID 470 (S): H 8.554 8.554 8.280 0.274 RESID 471 (N): N 117.565 117.565 118.717 -1.152 RESID 471 (N): HA 4.373 4.373 4.345 0.028 RESID 471 (N): CA 55.963 55.963 56.302 -0.339 RESID 471 (N): CB 37.240 37.240 36.845 0.395 RESID 471 (N): H 8.454 8.454 8.583 -0.129 RESID 472 (Q): N 117.288 117.288 119.835 -2.547 RESID 472 (Q): HA 4.334 4.334 4.333 0.001 RESID 472 (Q): CA 56.604 56.604 57.496 -0.892 RESID 472 (Q): CB 30.011 30.011 28.604 1.407 RESID 472 (Q): H 7.607 7.607 8.413 -0.806 RESID 473 (R): N 117.974 117.974 119.513 -1.539 RESID 473 (R): HA 4.310 4.310 4.075 0.235 RESID 473 (R): C 175.951 175.951 176.347 -0.396 RESID 473 (R): CA 57.516 57.516 58.738 -1.222 RESID 473 (R): CB 30.657 30.657 30.107 0.550 RESID 473 (R): H 7.555 7.555 8.167 -0.612 RESID 474 (K): N 119.507 119.507 117.495 2.012 RESID 474 (K): HA 4.200 4.200 4.493 -0.293 RESID 474 (K): CA 57.223 57.223 55.182 2.041 RESID 474 (K): CB 33.144 33.144 32.874 0.270 RESID 474 (K): H 7.237 7.237 7.405 -0.168 RESID 475 (Q): N 123.134 123.134 119.675 3.459 RESID 475 (Q): HA 4.200 4.200 4.309 -0.109 RESID 475 (Q): CA 55.673 55.673 55.995 -0.322 RESID 475 (Q): CB 30.034 30.034 29.729 0.305 RESID 475 (Q): H 7.995 7.995 7.941 0.054 RESID 476 (L): N 123.446 123.446 124.578 -1.132 RESID 476 (L): HA 4.288 4.288 4.114 0.174 RESID 476 (L): CA 55.235 55.235 56.293 -1.058 RESID 476 (L): CB 42.233 42.233 42.404 -0.171 RESID 476 (L): H 8.228 8.228 8.379 -0.151 RESID 477 (V): N 120.197 120.197 120.409 -0.212 RESID 477 (V): HA 4.050 4.050 4.479 -0.429 RESID 477 (V): CA 62.231 62.231 61.389 0.842 RESID 477 (V): CB 32.855 32.855 34.489 -1.635 RESID 477 (V): H 7.907 7.907 8.063 -0.156 RESID 478 (A): N 127.433 127.433 122.582 4.851 RESID 478 (A): HA 4.250 4.250 4.672 -0.422 RESID 478 (A): C 177.335 177.335 176.341 0.994 RESID 478 (A): CA 52.857 52.857 52.355 0.501 RESID 478 (A): CB 19.404 19.404 19.090 0.314 RESID 478 (A): H 8.300 8.300 8.399 -0.099 RESID 479 (N): N 117.882 117.882 118.342 -0.460 RESID 479 (N): CA 53.454 53.454 54.582 -1.128 RESID 479 (N): CB 39.117 39.117 38.764 0.353 RESID 479 (N): H 8.347 8.347 8.604 -0.257 RESID 480 (S): N 116.158 116.158 114.490 1.668 RESID 480 (S): HA 4.440 4.440 4.467 -0.027 RESID 480 (S): C 174.523 174.523 176.196 -1.673 RESID 480 (S): CA 58.812 58.812 60.075 -1.264 RESID 480 (S): CB 64.086 64.086 63.330 0.756 RESID 480 (S): H 8.254 8.254 8.107 0.147 RESID 481 (S): N 117.671 117.671 117.757 -0.086 RESID 481 (S): HA 4.449 4.449 4.202 0.247 RESID 481 (S): H 8.269 8.269 8.278 -0.009 RESID 483 (V): N 121.006 121.006 120.902 0.104 RESID 483 (V): HA 4.010 4.010 4.014 -0.004 RESID 483 (V): C 176.130 176.130 175.730 0.400 RESID 483 (V): CA 63.131 63.131 63.410 -0.279 RESID 483 (V): CB 32.537 32.537 31.976 0.561 RESID 483 (V): H 8.000 8.000 7.160 0.840 RESID 484 (D): N 123.054 123.054 122.451 0.603 RESID 484 (D): HA 4.505 4.505 4.345 0.160 RESID 484 (D): CA 54.888 54.888 55.293 -0.405 RESID 484 (D): CB 41.269 41.269 40.426 0.843 RESID 484 (D): H 8.234 8.234 8.535 -0.301 RESID 485 (K): N 121.787 121.787 121.714 0.073 RESID 485 (K): HA 4.120 4.120 4.595 -0.475 RESID 485 (K): C 177.335 177.335 175.231 2.104 RESID 485 (K): CA 57.529 57.529 56.027 1.502 RESID 485 (K): CB 32.842 32.842 32.706 0.136 RESID 485 (K): H 8.158 8.158 8.453 -0.295 RESID 486 (L): N 121.787 121.787 123.147 -1.360 RESID 486 (L): HA 4.177 4.177 4.776 -0.599 RESID 486 (L): C 177.826 177.826 177.345 0.481 RESID 486 (L): CA 55.986 55.986 54.373 1.613 RESID 486 (L): CB 41.919 41.919 41.024 0.895 RESID 486 (L): H 8.081 8.081 8.460 -0.379 RESID 487 (A): N 123.514 123.514 123.833 -0.319 RESID 487 (A): HA 4.134 4.134 4.087 0.047 RESID 487 (A): C 178.540 178.540 179.415 -0.875 RESID 487 (A): CA 53.466 53.466 54.371 -0.905 RESID 487 (A): CB 18.807 18.807 18.206 0.601 RESID 487 (A): H 7.972 7.972 8.410 -0.438 RESID 488 (A): N 121.787 121.787 121.000 0.787 RESID 488 (A): H 8.004 8.004 8.167 -0.163 RESID 489 (A): N 121.702 121.702 120.011 1.691 RESID 489 (A): HA 4.171 4.171 3.834 0.337 RESID 489 (A): H 7.923 7.923 7.520 0.403 RESID 490 (L): N 119.946 119.946 118.203 1.743 RESID 490 (L): HA 4.190 4.190 4.225 -0.035 RESID 490 (L): CA 55.651 55.651 56.645 -0.994 RESID 490 (L): CB 42.513 42.513 41.472 1.041 RESID 490 (L): H 7.907 7.907 7.477 0.430 RESID 491 (E): N 120.394 120.394 115.903 4.491 RESID 491 (E): HA 4.177 4.177 4.465 -0.288 RESID 491 (E): CA 56.911 56.911 56.166 0.745 RESID 491 (E): CB 30.330 30.330 29.508 0.822 RESID 491 (E): H 8.034 8.034 7.625 0.409 RESID 492 (H): N 119.148 119.148 119.400 -0.252 RESID 492 (H): C 174.523 174.523 174.120 0.403 RESID 492 (H): CA 56.283 56.283 55.752 0.531 RESID 492 (H): H 8.158 8.158 7.522 0.636 N HA C CA CB H RESID 416 (S): 1.738 0.092 -1.278 -2.384 1.577 -0.016 RESID 417 (S): -1.146 0.001 ----- -0.730 0.081 1.047 RESID 418 (T): 1.019 -0.351 ----- 0.938 -0.354 -0.463 RESID 419 (A): 0.238 -0.134 1.634 0.400 0.339 0.337 RESID 420 (I): 1.446 -0.503 -0.267 3.657 1.234 0.836 RESID 422 (A): -1.593 -0.252 0.781 1.094 -0.476 -0.157 RESID 423 (L): 0.871 0.159 -1.061 0.273 0.534 0.302 RESID 424 (V): 2.471 -0.361 -0.517 2.553 0.830 0.211 RESID 425 (K): -1.391 -0.586 ----- 2.229 0.530 0.272 RESID 426 (K): -2.348 -0.216 0.477 0.365 0.728 0.028 RESID 427 (L): 1.884 -0.179 1.761 0.502 0.709 1.012 RESID 428 (I): 3.179 -0.374 0.784 2.952 -0.550 0.797 RESID 429 (A): -3.297 0.002 ----- 0.047 -0.525 -0.050 RESID 430 (A): -3.226 -0.081 0.766 -0.320 0.963 -0.551 RESID 431 (E): 2.503 -0.296 0.791 0.394 -3.270 -0.231 RESID 432 (N): 1.862 -0.167 0.894 0.047 0.248 0.199 RESID 433 (P): ----- -0.265 ----- 1.125 0.042 ----- RESID 434 (A): -6.378 0.153 -0.371 -1.343 0.959 0.095 RESID 435 (K): -0.699 0.123 -3.483 -3.756 2.320 -0.358 RESID 436 (P): ----- -0.403 1.063 0.008 -0.644 ----- RESID 437 (L): 6.759 -0.477 ----- -0.479 1.266 0.401 RESID 438 (S): 6.961 -0.351 -0.329 -0.423 -0.679 0.977 RESID 439 (D): 3.149 -0.213 3.080 4.165 -1.477 0.370 RESID 441 (K): 5.003 0.119 0.828 -0.889 -0.914 0.429 RESID 442 (L): 5.292 -0.234 -0.802 1.628 2.233 0.650 RESID 443 (T): 2.556 -0.530 ----- 4.923 -0.778 0.156 RESID 444 (S): 0.265 0.218 ----- -0.060 0.083 0.436 RESID 445 (L): 3.833 0.009 2.869 0.852 0.110 1.145 RESID 446 (L): 3.792 -0.383 1.520 3.102 -2.541 0.698 RESID 447 (S): 3.320 -0.277 ----- 1.902 -0.370 0.578 RESID 448 (E): 2.327 0.026 -0.151 0.153 0.282 0.048 RESID 449 (Q): -0.075 -0.024 -1.651 -0.918 -1.245 -0.313 RESID 450 (G): -0.291 ----- -0.768 0.588 ----- 0.204 RESID 451 (I): -1.119 0.054 ----- -1.909 -0.163 -0.069 RESID 452 (M): 6.311 -0.436 ----- ----- ----- 0.174 RESID 453 (V): 2.660 0.178 -3.255 -3.280 3.075 0.183 RESID 454 (A): 0.352 0.438 -0.585 -3.933 2.000 -0.727 RESID 455 (R): 6.000 -0.099 ----- 1.052 0.467 1.076 RESID 456 (R): -2.629 -0.345 -0.275 0.732 0.084 0.853 RESID 457 (T): 0.372 -0.327 ----- -1.291 -0.022 -1.370 RESID 458 (V): 3.042 -0.249 -0.356 2.316 -0.026 -0.154 RESID 459 (A): 0.014 -0.188 ----- 0.845 0.074 0.442 RESID 460 (K): -1.865 -0.009 1.719 0.754 0.035 -0.715 RESID 461 (Y): 0.665 0.014 2.622 0.615 -0.748 0.891 RESID 462 (R): 2.854 -0.151 0.669 1.955 -0.559 0.680 RESID 463 (E): 0.067 -0.107 3.096 1.087 0.026 0.959 RESID 464 (S): 2.696 0.164 ----- 0.346 -0.649 0.718 RESID 465 (L): 3.944 0.283 ----- -1.587 1.265 -0.254 RESID 466 (S): 0.954 -0.043 ----- 0.563 -0.441 0.448 RESID 467 (I): 1.631 -0.197 0.661 0.309 1.835 -0.665 RESID 468 (P): ----- -0.080 ----- 0.106 2.900 ----- RESID 469 (P): ----- -0.347 1.074 0.493 -0.715 ----- RESID 470 (S): 2.770 -0.919 ----- 4.739 -1.095 0.274 RESID 471 (N): -1.152 0.028 ----- -0.339 0.395 -0.129 RESID 472 (Q): -2.547 0.001 ----- -0.892 1.407 -0.806 RESID 473 (R): -1.539 0.235 -0.396 -1.222 0.550 -0.612 RESID 474 (K): 2.012 -0.293 ----- 2.041 0.270 -0.168 RESID 475 (Q): 3.459 -0.109 ----- -0.322 0.305 0.054 RESID 476 (L): -1.132 0.174 ----- -1.058 -0.171 -0.151 RESID 477 (V): -0.212 -0.429 ----- 0.842 -1.635 -0.156 RESID 478 (A): 4.851 -0.422 0.994 0.501 0.314 -0.099 RESID 479 (N): -0.460 ----- ----- -1.128 0.353 -0.257 RESID 480 (S): 1.668 -0.027 -1.673 -1.264 0.756 0.147 RESID 481 (S): -0.086 0.247 ----- ----- ----- -0.009 RESID 483 (V): 0.104 -0.004 0.400 -0.279 0.561 0.840 RESID 484 (D): 0.603 0.160 ----- -0.405 0.843 -0.301 RESID 485 (K): 0.073 -0.475 2.104 1.502 0.136 -0.295 RESID 486 (L): -1.360 -0.599 0.481 1.613 0.895 -0.379 RESID 487 (A): -0.319 0.047 -0.875 -0.905 0.601 -0.438 RESID 488 (A): 0.787 ----- ----- ----- ----- -0.163 RESID 489 (A): 1.691 0.337 ----- ----- ----- 0.403 RESID 490 (L): 1.743 -0.035 ----- -0.994 1.041 0.430 RESID 491 (E): 4.491 -0.288 ----- 0.745 0.822 0.409 RESID 492 (H): -0.252 ----- 0.403 0.531 ----- 0.636 DATA CS_STAT_INFO N RMS: 2.791 ppm Count: 71 Average Difference: -1.171 +/- 2.552 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 73 Average Difference: 0.131 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.481 ppm Count: 43 Average Difference: -0.283 +/- 1.471 ppm DATA CS_STAT_INFO CA RMS: 1.729 ppm Count: 71 Average Difference: -0.342 +/- 1.707 ppm DATA CS_STAT_INFO CB RMS: 1.110 ppm Count: 69 Average Difference: -0.231 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 71 Average Difference: -0.154 +/- 0.523 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 122.861 3.618 RESID 415 (A): HA 4.280 4.280 4.364 -0.084 RESID 415 (A): C 176.888 176.888 178.100 -1.212 RESID 415 (A): CA 52.211 52.211 53.623 -1.411 RESID 415 (A): CB 19.095 19.095 18.686 0.409 RESID 415 (A): H 8.534 8.534 8.350 0.184 RESID 416 (S): N 115.855 115.855 114.404 1.451 RESID 416 (S): HA 4.449 4.449 4.278 0.171 RESID 416 (S): C 174.791 174.791 176.412 -1.621 RESID 416 (S): CA 57.839 57.839 60.605 -2.766 RESID 416 (S): CB 64.723 64.723 62.674 2.049 RESID 416 (S): H 8.196 8.196 8.341 -0.145 RESID 417 (S): N 117.712 117.712 118.799 -1.087 RESID 417 (S): HA 4.245 4.245 4.292 -0.047 RESID 417 (S): CA 60.659 60.659 61.258 -0.599 RESID 417 (S): CB 63.153 63.153 62.916 0.237 RESID 417 (S): H 8.733 8.733 7.745 0.988 RESID 418 (T): N 117.253 117.253 116.343 0.910 RESID 418 (T): HA 3.832 3.832 4.335 -0.503 RESID 418 (T): CA 65.956 65.956 65.022 0.934 RESID 418 (T): CB 68.476 68.476 69.112 -0.636 RESID 418 (T): H 7.985 7.985 7.548 0.437 RESID 419 (A): N 125.391 125.391 125.789 -0.398 RESID 419 (A): HA 4.100 4.100 4.182 -0.082 RESID 419 (A): C 180.414 180.414 179.173 1.241 RESID 419 (A): CA 55.026 55.026 54.553 0.473 RESID 419 (A): CB 18.460 18.460 17.959 0.501 RESID 419 (A): H 7.799 7.799 7.345 0.454 RESID 420 (I): N 119.148 119.148 118.553 0.595 RESID 420 (I): HA 3.353 3.353 3.701 -0.348 RESID 420 (I): C 177.112 177.112 177.007 0.105 RESID 420 (I): CA 65.961 65.961 62.032 3.929 RESID 420 (I): CB 37.564 37.564 35.980 1.584 RESID 420 (I): H 8.065 8.065 7.620 0.445 RESID 422 (A): N 117.860 117.860 119.887 -2.027 RESID 422 (A): HA 4.010 4.010 4.327 -0.317 RESID 422 (A): C 180.414 180.414 179.121 1.293 RESID 422 (A): CA 55.039 55.039 53.730 1.309 RESID 422 (A): CB 18.152 18.152 19.055 -0.903 RESID 422 (A): H 7.518 7.518 7.619 -0.101 RESID 423 (L): N 120.710 120.710 120.529 0.181 RESID 423 (L): HA 4.090 4.090 4.013 0.077 RESID 423 (L): C 178.272 178.272 178.793 -0.521 RESID 423 (L): CA 57.842 57.842 57.816 0.026 RESID 423 (L): CB 42.225 42.225 41.519 0.706 RESID 423 (L): H 7.638 7.638 7.691 -0.053 RESID 424 (V): N 119.444 119.444 115.963 3.481 RESID 424 (V): HA 3.310 3.310 3.547 -0.237 RESID 424 (V): C 176.665 176.665 177.888 -1.223 RESID 424 (V): CA 68.149 68.149 66.038 2.111 RESID 424 (V): CB 31.571 31.571 31.375 0.196 RESID 424 (V): H 8.308 8.308 7.519 0.789 RESID 425 (K): N 117.138 117.138 120.248 -3.110 RESID 425 (K): HA 3.600 3.600 4.066 -0.466 RESID 425 (K): CA 60.356 60.356 59.114 1.242 RESID 425 (K): CB 32.834 32.834 32.176 0.658 RESID 425 (K): H 7.774 7.774 7.734 0.040 RESID 426 (K): N 118.718 118.718 119.992 -1.274 RESID 426 (K): HA 3.940 3.940 3.981 -0.041 RESID 426 (K): C 179.209 179.209 178.993 0.216 RESID 426 (K): CA 59.404 59.404 59.873 -0.469 RESID 426 (K): CB 33.143 33.143 32.448 0.695 RESID 426 (K): H 7.780 7.780 7.584 0.196 RESID 427 (L): N 120.081 120.081 115.124 4.957 RESID 427 (L): HA 3.930 3.930 4.153 -0.223 RESID 427 (L): C 179.700 179.700 178.188 1.512 RESID 427 (L): CA 57.994 57.994 57.715 0.279 RESID 427 (L): CB 41.907 41.907 41.526 0.381 RESID 427 (L): H 8.517 8.517 7.331 1.186 RESID 428 (I): N 118.014 118.014 118.013 0.001 RESID 428 (I): HA 3.598 3.598 3.755 -0.157 RESID 428 (I): C 178.540 178.540 178.370 0.170 RESID 428 (I): CA 65.640 65.640 61.986 3.655 RESID 428 (I): CB 37.853 37.853 37.048 0.805 RESID 428 (I): H 7.848 7.848 7.224 0.624 RESID 429 (A): N 120.797 120.797 124.591 -3.794 RESID 429 (A): HA 4.065 4.065 4.020 0.045 RESID 429 (A): CA 54.722 54.722 54.929 -0.207 RESID 429 (A): CB 18.166 18.166 18.403 -0.237 RESID 429 (A): H 8.138 8.138 8.150 -0.012 RESID 430 (A): N 117.269 117.269 121.039 -3.770 RESID 430 (A): HA 4.412 4.412 4.456 -0.044 RESID 430 (A): C 177.335 177.335 176.364 0.971 RESID 430 (A): CA 51.588 51.588 50.933 0.655 RESID 430 (A): CB 19.709 19.709 18.065 1.644 RESID 430 (A): H 7.017 7.017 7.697 -0.680 RESID 431 (E): N 120.710 120.710 119.504 1.206 RESID 431 (E): HA 4.200 4.200 4.269 -0.069 RESID 431 (E): C 174.791 174.791 175.252 -0.461 RESID 431 (E): CA 55.648 55.648 56.218 -0.570 RESID 431 (E): CB 29.409 29.409 30.397 -0.988 RESID 431 (E): H 7.406 7.406 7.459 -0.053 RESID 432 (N): N 121.962 121.962 121.854 0.108 RESID 432 (N): HA 4.795 4.795 4.997 -0.202 RESID 432 (N): C 175.460 175.460 174.352 1.108 RESID 432 (N): CA 50.348 50.348 50.185 0.163 RESID 432 (N): CB 39.082 39.082 39.244 -0.162 RESID 432 (N): H 8.847 8.847 8.649 0.198 RESID 433 (P): HA 4.260 4.260 4.605 -0.345 RESID 433 (P): CA 64.873 64.873 63.747 1.126 RESID 433 (P): CB 31.635 31.635 31.676 -0.041 RESID 434 (A): N 116.670 116.670 123.176 -6.506 RESID 434 (A): HA 4.320 4.320 4.115 0.205 RESID 434 (A): C 178.093 178.093 178.501 -0.408 RESID 434 (A): CA 52.857 52.857 54.381 -1.524 RESID 434 (A): CB 19.404 19.404 18.461 0.943 RESID 434 (A): H 7.772 7.772 7.768 0.004 RESID 435 (K): N 118.105 118.105 118.865 -0.760 RESID 435 (K): HA 4.495 4.495 4.318 0.177 RESID 435 (K): C 171.712 171.712 175.806 -4.094 RESID 435 (K): CA 53.766 53.766 56.704 -2.938 RESID 435 (K): CB 33.741 33.741 31.560 2.181 RESID 435 (K): H 7.876 7.876 8.240 -0.364 RESID 436 (P): HA 3.980 3.980 4.403 -0.423 RESID 436 (P): C 176.665 176.665 176.025 0.640 RESID 436 (P): CA 63.156 63.156 63.600 -0.444 RESID 436 (P): CB 31.754 31.754 32.249 -0.495 RESID 437 (L): N 120.081 120.081 116.535 3.546 RESID 437 (L): HA 4.173 4.173 4.616 -0.443 RESID 437 (L): CA 54.732 54.732 55.157 -0.425 RESID 437 (L): CB 43.148 43.148 42.643 0.505 RESID 437 (L): H 8.475 8.475 8.476 -0.001 RESID 438 (S): N 122.890 122.890 115.306 7.584 RESID 438 (S): HA 4.464 4.464 4.697 -0.233 RESID 438 (S): C 174.077 174.077 174.338 -0.261 RESID 438 (S): CA 57.232 57.232 56.816 0.416 RESID 438 (S): CB 64.735 64.735 65.079 -0.344 RESID 438 (S): H 8.737 8.737 7.846 0.891 RESID 439 (D): N 122.516 122.516 120.087 2.429 RESID 439 (D): HA 4.519 4.519 4.750 -0.231 RESID 439 (D): C 179.923 179.923 176.460 3.463 RESID 439 (D): CA 58.233 58.233 54.144 4.089 RESID 439 (D): CB 38.783 38.783 38.882 -0.099 RESID 439 (D): H 9.080 9.080 8.732 0.348 RESID 441 (K): N 126.646 126.646 122.412 4.234 RESID 441 (K): HA 4.193 4.193 4.082 0.111 RESID 441 (K): C 178.986 178.986 179.348 -0.362 RESID 441 (K): CA 58.472 58.472 59.288 -0.816 RESID 441 (K): CB 31.590 31.590 32.325 -0.735 RESID 441 (K): H 8.190 8.190 8.062 0.128 RESID 442 (L): N 119.597 119.597 114.142 5.455 RESID 442 (L): HA 3.932 3.932 4.123 -0.191 RESID 442 (L): C 178.049 178.049 177.698 0.351 RESID 442 (L): CA 59.092 59.092 57.950 1.142 RESID 442 (L): CB 43.453 43.453 40.903 2.550 RESID 442 (L): H 8.736 8.736 8.347 0.389 RESID 443 (T): N 114.306 114.306 106.628 7.678 RESID 443 (T): HA 3.684 3.684 4.302 -0.618 RESID 443 (T): CA 68.464 68.464 63.455 5.009 RESID 443 (T): CB 67.736 67.736 68.022 -0.286 RESID 443 (T): H 7.872 7.872 7.831 0.041 RESID 444 (S): N 119.011 119.011 118.938 0.073 RESID 444 (S): HA 4.304 4.304 4.185 0.119 RESID 444 (S): CA 61.908 61.908 62.495 -0.587 RESID 444 (S): CB 63.000 63.000 63.117 -0.117 RESID 444 (S): H 7.807 7.807 8.019 -0.212 RESID 445 (L): N 124.290 124.290 120.387 3.903 RESID 445 (L): HA 4.065 4.065 4.041 0.024 RESID 445 (L): C 180.637 180.637 177.810 2.827 RESID 445 (L): CA 58.472 58.472 57.697 0.776 RESID 445 (L): CB 42.223 42.223 42.025 0.198 RESID 445 (L): H 8.691 8.691 7.464 1.227 RESID 446 (L): N 120.394 120.394 116.963 3.431 RESID 446 (L): HA 3.880 3.880 4.276 -0.396 RESID 446 (L): C 179.477 179.477 178.280 1.197 RESID 446 (L): CA 59.087 59.087 56.350 2.737 RESID 446 (L): CB 40.027 40.027 42.740 -2.713 RESID 446 (L): H 8.316 8.316 7.652 0.664 RESID 447 (S): N 117.100 117.100 114.892 2.208 RESID 447 (S): HA 4.150 4.150 4.430 -0.280 RESID 447 (S): CA 61.907 61.907 60.713 1.194 RESID 447 (S): CB 62.534 62.534 62.614 -0.080 RESID 447 (S): H 7.940 7.940 8.117 -0.177 RESID 448 (E): N 122.587 122.587 120.677 1.910 RESID 448 (E): HA 4.100 4.100 4.107 -0.007 RESID 448 (E): C 177.602 177.602 177.875 -0.273 RESID 448 (E): CA 59.096 59.096 58.777 0.319 RESID 448 (E): CB 29.679 29.679 29.459 0.220 RESID 448 (E): H 7.826 7.826 8.063 -0.237 RESID 449 (Q): N 115.407 115.407 115.406 0.001 RESID 449 (Q): HA 4.451 4.451 4.477 -0.026 RESID 449 (Q): C 175.460 175.460 177.097 -1.637 RESID 449 (Q): CA 55.032 55.032 55.905 -0.873 RESID 449 (Q): CB 28.962 28.962 30.524 -1.562 RESID 449 (Q): H 7.407 7.407 7.682 -0.275 RESID 450 (G): N 106.806 106.806 105.651 1.155 RESID 450 (G): C 173.586 173.586 174.456 -0.870 RESID 450 (G): CA 45.657 45.657 44.996 0.661 RESID 450 (G): H 7.827 7.827 7.511 0.316 RESID 451 (I): N 122.265 122.265 123.322 -1.057 RESID 451 (I): HA 4.050 4.050 4.089 -0.039 RESID 451 (I): CA 60.353 60.353 61.403 -1.050 RESID 451 (I): CB 38.475 38.475 38.275 0.200 RESID 451 (I): H 7.752 7.752 7.762 -0.010 RESID 452 (M): N 127.584 127.584 120.256 7.328 RESID 452 (M): HA 4.499 4.499 4.743 -0.244 RESID 452 (M): H 8.550 8.550 8.217 0.333 RESID 453 (V): N 121.175 121.175 115.271 5.904 RESID 453 (V): HA 4.520 4.520 4.294 0.226 RESID 453 (V): C 173.363 173.363 176.930 -3.567 RESID 453 (V): CA 59.408 59.408 63.288 -3.880 RESID 453 (V): CB 35.662 35.662 32.015 3.647 RESID 453 (V): H 8.273 8.273 7.868 0.405 RESID 454 (A): N 123.836 123.836 123.051 0.785 RESID 454 (A): HA 4.450 4.450 4.032 0.418 RESID 454 (A): C 178.763 178.763 178.417 0.346 RESID 454 (A): CA 51.289 51.289 54.636 -3.347 RESID 454 (A): CB 20.024 20.024 18.074 1.950 RESID 454 (A): H 8.095 8.095 8.376 -0.281 RESID 455 (R): N 124.309 124.309 116.853 7.456 RESID 455 (R): HA 4.100 4.100 4.325 -0.225 RESID 455 (R): CA 60.025 60.025 58.677 1.348 RESID 455 (R): CB 29.712 29.712 30.297 -0.585 RESID 455 (R): H 8.908 8.908 8.019 0.889 RESID 456 (R): N 115.733 115.733 118.336 -2.603 RESID 456 (R): HA 4.090 4.090 4.265 -0.175 RESID 456 (R): C 178.049 178.049 177.980 0.069 RESID 456 (R): CA 58.773 58.773 58.508 0.265 RESID 456 (R): CB 29.410 29.410 30.027 -0.617 RESID 456 (R): H 8.606 8.606 8.374 0.232 RESID 457 (T): N 118.198 118.198 114.726 3.472 RESID 457 (T): HA 3.810 3.810 4.056 -0.246 RESID 457 (T): CA 65.672 65.672 65.833 -0.161 RESID 457 (T): CB 68.433 68.433 68.072 0.361 RESID 457 (T): H 7.268 7.268 8.088 -0.820 RESID 458 (V): N 123.230 123.230 122.214 1.016 RESID 458 (V): HA 3.380 3.380 3.891 -0.511 RESID 458 (V): C 177.335 177.335 177.798 -0.463 RESID 458 (V): CA 68.463 68.463 66.342 2.121 RESID 458 (V): CB 30.993 30.993 30.657 0.337 RESID 458 (V): H 7.755 7.755 7.756 -0.001 RESID 459 (A): N 121.126 121.126 121.249 -0.123 RESID 459 (A): HA 3.900 3.900 3.941 -0.041 RESID 459 (A): CA 55.963 55.963 55.421 0.542 RESID 459 (A): CB 18.454 18.454 18.004 0.450 RESID 459 (A): H 8.138 8.138 7.733 0.405 RESID 460 (K): N 117.101 117.101 116.592 0.509 RESID 460 (K): HA 4.020 4.020 4.074 -0.054 RESID 460 (K): C 180.637 180.637 178.389 2.248 RESID 460 (K): CA 59.393 59.393 58.044 1.349 RESID 460 (K): CB 31.892 31.892 32.238 -0.346 RESID 460 (K): H 7.395 7.395 7.959 -0.564 RESID 461 (Y): N 120.077 120.077 117.654 2.423 RESID 461 (Y): HA 4.380 4.380 4.414 -0.034 RESID 461 (Y): C 179.477 179.477 177.938 1.539 RESID 461 (Y): CA 61.281 61.281 60.397 0.884 RESID 461 (Y): CB 37.847 37.847 38.474 -0.627 RESID 461 (Y): H 8.377 8.377 7.675 0.702 RESID 462 (R): N 122.298 122.298 121.582 0.716 RESID 462 (R): HA 3.775 3.775 3.919 -0.144 RESID 462 (R): C 178.763 178.763 178.367 0.396 RESID 462 (R): CA 61.578 61.578 59.988 1.590 RESID 462 (R): CB 28.842 28.842 29.831 -0.990 RESID 462 (R): H 9.036 9.036 8.603 0.433 RESID 463 (E): N 119.258 119.258 117.325 1.933 RESID 463 (E): HA 4.012 4.012 4.116 -0.104 RESID 463 (E): C 181.351 181.351 177.421 3.930 RESID 463 (E): CA 59.702 59.702 58.598 1.104 RESID 463 (E): CB 29.092 29.092 29.686 -0.594 RESID 463 (E): H 8.769 8.769 8.007 0.762 RESID 464 (S): N 117.990 117.990 113.640 4.350 RESID 464 (S): HA 4.380 4.380 4.598 -0.218 RESID 464 (S): CA 61.459 61.459 56.966 4.493 RESID 464 (S): CB 62.844 62.844 63.115 -0.271 RESID 464 (S): H 8.369 8.369 7.844 0.525 RESID 465 (L): N 123.666 123.666 120.344 3.322 RESID 465 (L): HA 4.370 4.370 4.274 0.096 RESID 465 (L): CA 55.030 55.030 56.681 -1.651 RESID 465 (L): CB 43.782 43.782 41.894 1.889 RESID 465 (L): H 7.376 7.376 7.626 -0.250 RESID 466 (S): N 112.635 112.635 113.463 -0.828 RESID 466 (S): HA 3.980 3.980 4.090 -0.110 RESID 466 (S): CA 59.069 59.069 58.742 0.327 RESID 466 (S): CB 61.339 61.339 62.370 -1.031 RESID 466 (S): H 8.172 8.172 8.338 -0.166 RESID 467 (I): N 120.858 120.858 121.686 -0.828 RESID 467 (I): HA 4.490 4.490 4.138 0.352 RESID 467 (I): C 174.523 174.523 174.909 -0.386 RESID 467 (I): CA 58.472 58.472 60.351 -1.879 RESID 467 (I): CB 40.000 40.000 38.776 1.224 RESID 467 (I): H 7.329 7.329 7.948 -0.619 RESID 468 (P): HA 4.620 4.620 4.695 -0.075 RESID 468 (P): CA 62.300 62.300 61.643 0.657 RESID 468 (P): CB 33.900 33.900 31.152 2.748 RESID 469 (P): HA 4.170 4.170 4.505 -0.335 RESID 469 (P): C 177.602 177.602 176.430 1.172 RESID 469 (P): CA 62.845 62.845 62.848 -0.003 RESID 469 (P): CB 32.111 32.111 32.738 -0.627 RESID 470 (S): N 116.953 116.953 113.513 3.440 RESID 470 (S): HA 3.480 3.480 4.469 -0.989 RESID 470 (S): CA 63.331 63.331 58.726 4.605 RESID 470 (S): CB 61.937 61.937 64.419 -2.482 RESID 470 (S): H 8.554 8.554 8.422 0.132 RESID 471 (N): N 117.565 117.565 118.112 -0.547 RESID 471 (N): HA 4.373 4.373 4.425 -0.052 RESID 471 (N): CA 55.963 55.963 55.639 0.324 RESID 471 (N): CB 37.240 37.240 37.056 0.184 RESID 471 (N): H 8.454 8.454 8.693 -0.239 RESID 472 (Q): N 117.288 117.288 119.728 -2.440 RESID 472 (Q): HA 4.334 4.334 4.333 0.001 RESID 472 (Q): CA 56.604 56.604 57.421 -0.817 RESID 472 (Q): CB 30.011 30.011 28.736 1.275 RESID 472 (Q): H 7.607 7.607 8.341 -0.734 RESID 473 (R): N 117.974 117.974 121.028 -3.054 RESID 473 (R): HA 4.310 4.310 4.130 0.180 RESID 473 (R): C 175.951 175.951 176.801 -0.850 RESID 473 (R): CA 57.516 57.516 57.937 -0.421 RESID 473 (R): CB 30.657 30.657 29.948 0.709 RESID 473 (R): H 7.555 7.555 8.317 -0.762 RESID 474 (K): N 119.507 119.507 118.821 0.686 RESID 474 (K): HA 4.200 4.200 4.512 -0.312 RESID 474 (K): CA 57.223 57.223 55.593 1.630 RESID 474 (K): CB 33.144 33.144 32.513 0.631 RESID 474 (K): H 7.237 7.237 7.552 -0.315 RESID 475 (Q): N 123.134 123.134 119.901 3.233 RESID 475 (Q): HA 4.200 4.200 4.051 0.149 RESID 475 (Q): CA 55.673 55.673 58.587 -2.914 RESID 475 (Q): CB 30.034 30.034 29.094 0.940 RESID 475 (Q): H 7.995 7.995 8.073 -0.078 RESID 476 (L): N 123.446 123.446 118.090 5.356 RESID 476 (L): HA 4.288 4.288 4.514 -0.226 RESID 476 (L): CA 55.235 55.235 55.246 -0.011 RESID 476 (L): CB 42.233 42.233 43.032 -0.798 RESID 476 (L): H 8.228 8.228 7.894 0.334 RESID 477 (V): N 120.197 120.197 120.923 -0.726 RESID 477 (V): HA 4.050 4.050 4.491 -0.441 RESID 477 (V): CA 62.231 62.231 61.444 0.787 RESID 477 (V): CB 32.855 32.855 33.588 -0.733 RESID 477 (V): H 7.907 7.907 8.042 -0.135 RESID 478 (A): N 127.433 127.433 129.850 -2.417 RESID 478 (A): HA 4.250 4.250 4.373 -0.123 RESID 478 (A): C 177.335 177.335 176.327 1.008 RESID 478 (A): CA 52.857 52.857 53.148 -0.291 RESID 478 (A): CB 19.404 19.404 19.060 0.344 RESID 478 (A): H 8.300 8.300 8.254 0.046 RESID 479 (N): N 117.882 117.882 117.513 0.369 RESID 479 (N): CA 53.454 53.454 53.814 -0.360 RESID 479 (N): CB 39.117 39.117 38.970 0.147 RESID 479 (N): H 8.347 8.347 8.446 -0.099 RESID 480 (S): N 116.158 116.158 115.928 0.230 RESID 480 (S): HA 4.440 4.440 4.318 0.122 RESID 480 (S): C 174.523 174.523 175.375 -0.852 RESID 480 (S): CA 58.812 58.812 60.398 -1.586 RESID 480 (S): CB 64.086 64.086 62.996 1.090 RESID 480 (S): H 8.254 8.254 8.398 -0.144 RESID 481 (S): N 117.671 117.671 113.540 4.131 RESID 481 (S): HA 4.449 4.449 4.331 0.118 RESID 481 (S): H 8.269 8.269 8.226 0.043 RESID 483 (V): N 121.006 121.006 119.065 1.941 RESID 483 (V): HA 4.010 4.010 3.629 0.381 RESID 483 (V): C 176.130 176.130 175.147 0.983 RESID 483 (V): CA 63.131 63.131 65.852 -2.721 RESID 483 (V): CB 32.537 32.537 31.317 1.220 RESID 483 (V): H 8.000 8.000 8.561 -0.561 RESID 484 (D): N 123.054 123.054 120.875 2.179 RESID 484 (D): HA 4.505 4.505 4.318 0.187 RESID 484 (D): CA 54.888 54.888 55.651 -0.763 RESID 484 (D): CB 41.269 41.269 39.965 1.304 RESID 484 (D): H 8.234 8.234 8.294 -0.060 RESID 485 (K): N 121.787 121.787 119.373 2.414 RESID 485 (K): HA 4.120 4.120 4.542 -0.422 RESID 485 (K): C 177.335 177.335 176.278 1.057 RESID 485 (K): CA 57.529 57.529 55.545 1.984 RESID 485 (K): CB 32.842 32.842 34.157 -1.315 RESID 485 (K): H 8.158 8.158 7.898 0.260 RESID 486 (L): N 121.787 121.787 123.656 -1.869 RESID 486 (L): HA 4.177 4.177 4.689 -0.512 RESID 486 (L): C 177.826 177.826 177.209 0.617 RESID 486 (L): CA 55.986 55.986 54.146 1.840 RESID 486 (L): CB 41.919 41.919 42.058 -0.139 RESID 486 (L): H 8.081 8.081 8.470 -0.389 RESID 487 (A): N 123.514 123.514 123.140 0.374 RESID 487 (A): HA 4.134 4.134 4.060 0.074 RESID 487 (A): C 178.540 178.540 178.961 -0.421 RESID 487 (A): CA 53.466 53.466 54.373 -0.907 RESID 487 (A): CB 18.807 18.807 18.282 0.525 RESID 487 (A): H 7.972 7.972 8.340 -0.368 RESID 488 (A): N 121.787 121.787 120.712 1.075 RESID 488 (A): H 8.004 8.004 8.313 -0.309 RESID 489 (A): N 121.702 121.702 119.056 2.646 RESID 489 (A): HA 4.171 4.171 4.132 0.039 RESID 489 (A): H 7.923 7.923 7.449 0.474 RESID 490 (L): N 119.946 119.946 118.929 1.017 RESID 490 (L): HA 4.190 4.190 4.026 0.164 RESID 490 (L): CA 55.651 55.651 57.363 -1.712 RESID 490 (L): CB 42.513 42.513 42.464 0.049 RESID 490 (L): H 7.907 7.907 7.383 0.524 RESID 491 (E): N 120.394 120.394 115.941 4.453 RESID 491 (E): HA 4.177 4.177 4.495 -0.319 RESID 491 (E): CA 56.911 56.911 55.312 1.599 RESID 491 (E): CB 30.330 30.330 29.638 0.692 RESID 491 (E): H 8.034 8.034 7.829 0.205 RESID 492 (H): N 119.148 119.148 117.881 1.267 RESID 492 (H): C 174.523 174.523 175.473 -0.950 RESID 492 (H): CA 56.283 56.283 55.880 0.404 RESID 492 (H): H 8.158 8.158 7.749 0.409 N HA C CA CB H RESID 416 (S): 1.451 0.171 -1.621 -2.766 2.049 -0.145 RESID 417 (S): -1.087 -0.047 ----- -0.599 0.237 0.988 RESID 418 (T): 0.910 -0.503 ----- 0.934 -0.636 0.437 RESID 419 (A): -0.398 -0.082 1.241 0.473 0.501 0.454 RESID 420 (I): 0.595 -0.348 0.105 3.929 1.584 0.445 RESID 422 (A): -2.027 -0.317 1.293 1.309 -0.903 -0.101 RESID 423 (L): 0.181 0.077 -0.521 0.026 0.706 -0.053 RESID 424 (V): 3.481 -0.237 -1.223 2.111 0.196 0.789 RESID 425 (K): -3.110 -0.466 ----- 1.242 0.658 0.040 RESID 426 (K): -1.274 -0.041 0.216 -0.469 0.695 0.196 RESID 427 (L): 4.957 -0.223 1.512 0.279 0.381 1.186 RESID 428 (I): 0.001 -0.157 0.170 3.655 0.805 0.624 RESID 429 (A): -3.794 0.045 ----- -0.207 -0.237 -0.012 RESID 430 (A): -3.770 -0.044 0.971 0.655 1.644 -0.680 RESID 431 (E): 1.206 -0.069 -0.461 -0.570 -0.988 -0.053 RESID 432 (N): 0.108 -0.202 1.108 0.163 -0.162 0.198 RESID 433 (P): ----- -0.345 ----- 1.126 -0.041 ----- RESID 434 (A): -6.506 0.205 -0.408 -1.524 0.943 0.004 RESID 435 (K): -0.760 0.177 -4.094 -2.938 2.181 -0.364 RESID 436 (P): ----- -0.423 0.640 -0.444 -0.495 ----- RESID 437 (L): 3.546 -0.443 ----- -0.425 0.505 -0.001 RESID 438 (S): 7.584 -0.233 -0.261 0.416 -0.344 0.891 RESID 439 (D): 2.429 -0.231 3.463 4.089 -0.099 0.348 RESID 441 (K): 4.234 0.111 -0.362 -0.816 -0.735 0.128 RESID 442 (L): 5.455 -0.191 0.351 1.142 2.550 0.389 RESID 443 (T): 7.678 -0.618 ----- 5.009 -0.286 0.041 RESID 444 (S): 0.073 0.119 ----- -0.587 -0.117 -0.212 RESID 445 (L): 3.903 0.024 2.827 0.776 0.198 1.227 RESID 446 (L): 3.431 -0.396 1.197 2.737 -2.713 0.664 RESID 447 (S): 2.208 -0.280 ----- 1.194 -0.080 -0.177 RESID 448 (E): 1.910 -0.007 -0.273 0.319 0.220 -0.237 RESID 449 (Q): 0.001 -0.026 -1.637 -0.873 -1.562 -0.275 RESID 450 (G): 1.155 ----- -0.870 0.661 ----- 0.316 RESID 451 (I): -1.057 -0.039 ----- -1.050 0.200 -0.010 RESID 452 (M): 7.328 -0.244 ----- ----- ----- 0.333 RESID 453 (V): 5.904 0.226 -3.567 -3.880 3.647 0.405 RESID 454 (A): 0.785 0.418 0.346 -3.347 1.950 -0.281 RESID 455 (R): 7.456 -0.225 ----- 1.348 -0.585 0.889 RESID 456 (R): -2.603 -0.175 0.069 0.265 -0.617 0.232 RESID 457 (T): 3.472 -0.246 ----- -0.161 0.361 -0.820 RESID 458 (V): 1.016 -0.511 -0.463 2.121 0.337 -0.001 RESID 459 (A): -0.123 -0.041 ----- 0.542 0.450 0.405 RESID 460 (K): 0.509 -0.054 2.248 1.349 -0.346 -0.564 RESID 461 (Y): 2.423 -0.034 1.539 0.884 -0.627 0.702 RESID 462 (R): 0.716 -0.144 0.396 1.590 -0.990 0.433 RESID 463 (E): 1.933 -0.104 3.930 1.104 -0.594 0.762 RESID 464 (S): 4.350 -0.218 ----- 4.493 -0.271 0.525 RESID 465 (L): 3.322 0.096 ----- -1.651 1.889 -0.250 RESID 466 (S): -0.828 -0.110 ----- 0.327 -1.031 -0.166 RESID 467 (I): -0.828 0.352 -0.386 -1.879 1.224 -0.619 RESID 468 (P): ----- -0.075 ----- 0.657 2.748 ----- RESID 469 (P): ----- -0.335 1.172 -0.003 -0.627 ----- RESID 470 (S): 3.440 -0.989 ----- 4.605 -2.482 0.132 RESID 471 (N): -0.547 -0.052 ----- 0.324 0.184 -0.239 RESID 472 (Q): -2.440 0.001 ----- -0.817 1.275 -0.734 RESID 473 (R): -3.054 0.180 -0.850 -0.421 0.709 -0.762 RESID 474 (K): 0.686 -0.312 ----- 1.630 0.631 -0.315 RESID 475 (Q): 3.233 0.149 ----- -2.914 0.940 -0.078 RESID 476 (L): 5.356 -0.226 ----- -0.011 -0.798 0.334 RESID 477 (V): -0.726 -0.441 ----- 0.787 -0.733 -0.135 RESID 478 (A): -2.417 -0.123 1.008 -0.291 0.344 0.046 RESID 479 (N): 0.369 ----- ----- -0.360 0.147 -0.099 RESID 480 (S): 0.230 0.122 -0.852 -1.586 1.090 -0.144 RESID 481 (S): 4.131 0.118 ----- ----- ----- 0.043 RESID 483 (V): 1.941 0.381 0.983 -2.721 1.220 -0.561 RESID 484 (D): 2.179 0.187 ----- -0.763 1.304 -0.060 RESID 485 (K): 2.414 -0.422 1.057 1.984 -1.315 0.260 RESID 486 (L): -1.869 -0.512 0.617 1.840 -0.139 -0.389 RESID 487 (A): 0.374 0.074 -0.421 -0.907 0.525 -0.368 RESID 488 (A): 1.075 ----- ----- ----- ----- -0.309 RESID 489 (A): 2.646 0.039 ----- ----- ----- 0.474 RESID 490 (L): 1.017 0.164 ----- -1.712 0.049 0.524 RESID 491 (E): 4.453 -0.319 ----- 1.599 0.692 0.205 RESID 492 (H): 1.267 ----- -0.950 0.404 ----- 0.409 DATA CS_STAT_INFO N RMS: 3.160 ppm Count: 71 Average Difference: -1.337 +/- 2.884 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 73 Average Difference: 0.114 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.525 ppm Count: 43 Average Difference: -0.187 +/- 1.532 ppm DATA CS_STAT_INFO CA RMS: 1.847 ppm Count: 71 Average Difference: -0.310 +/- 1.834 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 69 Average Difference: -0.258 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 71 Average Difference: -0.105 +/- 0.457 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 123.474 3.005 RESID 415 (A): HA 4.280 4.280 4.364 -0.084 RESID 415 (A): C 176.888 176.888 178.423 -1.535 RESID 415 (A): CA 52.211 52.211 53.371 -1.160 RESID 415 (A): CB 19.095 19.095 18.634 0.461 RESID 415 (A): H 8.534 8.534 8.365 0.169 RESID 416 (S): N 115.855 115.855 113.872 1.983 RESID 416 (S): HA 4.449 4.449 4.407 0.042 RESID 416 (S): C 174.791 174.791 176.251 -1.460 RESID 416 (S): CA 57.839 57.839 60.155 -2.316 RESID 416 (S): CB 64.723 64.723 63.135 1.588 RESID 416 (S): H 8.196 8.196 8.204 -0.008 RESID 417 (S): N 117.712 117.712 118.292 -0.580 RESID 417 (S): HA 4.245 4.245 4.222 0.023 RESID 417 (S): CA 60.659 60.659 61.412 -0.753 RESID 417 (S): CB 63.153 63.153 62.785 0.368 RESID 417 (S): H 8.733 8.733 7.842 0.891 RESID 418 (T): N 117.253 117.253 116.335 0.918 RESID 418 (T): HA 3.832 3.832 4.179 -0.347 RESID 418 (T): CA 65.956 65.956 65.182 0.774 RESID 418 (T): CB 68.476 68.476 68.466 0.010 RESID 418 (T): H 7.985 7.985 8.176 -0.191 RESID 419 (A): N 125.391 125.391 125.349 0.042 RESID 419 (A): HA 4.100 4.100 4.194 -0.094 RESID 419 (A): C 180.414 180.414 179.303 1.111 RESID 419 (A): CA 55.026 55.026 54.522 0.505 RESID 419 (A): CB 18.460 18.460 18.130 0.330 RESID 419 (A): H 7.799 7.799 7.670 0.129 RESID 420 (I): N 119.148 119.148 118.738 0.410 RESID 420 (I): HA 3.353 3.353 3.658 -0.305 RESID 420 (I): C 177.112 177.112 177.030 0.082 RESID 420 (I): CA 65.961 65.961 62.130 3.831 RESID 420 (I): CB 37.564 37.564 35.934 1.630 RESID 420 (I): H 8.065 8.065 7.542 0.523 RESID 422 (A): N 117.860 117.860 120.409 -2.549 RESID 422 (A): HA 4.010 4.010 4.322 -0.312 RESID 422 (A): C 180.414 180.414 179.181 1.233 RESID 422 (A): CA 55.039 55.039 53.957 1.082 RESID 422 (A): CB 18.152 18.152 18.967 -0.815 RESID 422 (A): H 7.518 7.518 7.551 -0.033 RESID 423 (L): N 120.710 120.710 121.087 -0.377 RESID 423 (L): HA 4.090 4.090 4.047 0.043 RESID 423 (L): C 178.272 178.272 178.897 -0.625 RESID 423 (L): CA 57.842 57.842 57.845 -0.003 RESID 423 (L): CB 42.225 42.225 41.318 0.907 RESID 423 (L): H 7.638 7.638 7.244 0.394 RESID 424 (V): N 119.444 119.444 115.971 3.473 RESID 424 (V): HA 3.310 3.310 3.683 -0.373 RESID 424 (V): C 176.665 176.665 177.334 -0.669 RESID 424 (V): CA 68.149 68.149 65.583 2.566 RESID 424 (V): CB 31.571 31.571 31.114 0.457 RESID 424 (V): H 8.308 8.308 7.594 0.714 RESID 425 (K): N 117.138 117.138 119.713 -2.575 RESID 425 (K): HA 3.600 3.600 4.168 -0.568 RESID 425 (K): CA 60.356 60.356 58.434 1.922 RESID 425 (K): CB 32.834 32.834 32.433 0.401 RESID 425 (K): H 7.774 7.774 7.184 0.590 RESID 426 (K): N 118.718 118.718 121.148 -2.430 RESID 426 (K): HA 3.940 3.940 3.990 -0.050 RESID 426 (K): C 179.209 179.209 179.023 0.186 RESID 426 (K): CA 59.404 59.404 59.629 -0.225 RESID 426 (K): CB 33.143 33.143 32.171 0.972 RESID 426 (K): H 7.780 7.780 7.676 0.104 RESID 427 (L): N 120.081 120.081 117.590 2.491 RESID 427 (L): HA 3.930 3.930 4.027 -0.097 RESID 427 (L): C 179.700 179.700 177.912 1.788 RESID 427 (L): CA 57.994 57.994 57.321 0.673 RESID 427 (L): CB 41.907 41.907 41.781 0.126 RESID 427 (L): H 8.517 8.517 7.495 1.022 RESID 428 (I): N 118.014 118.014 114.557 3.457 RESID 428 (I): HA 3.598 3.598 4.241 -0.643 RESID 428 (I): C 178.540 178.540 177.994 0.546 RESID 428 (I): CA 65.640 65.640 60.196 5.444 RESID 428 (I): CB 37.853 37.853 38.108 -0.255 RESID 428 (I): H 7.848 7.848 7.928 -0.080 RESID 429 (A): N 120.797 120.797 125.145 -4.348 RESID 429 (A): HA 4.065 4.065 4.096 -0.031 RESID 429 (A): CA 54.722 54.722 54.678 0.043 RESID 429 (A): CB 18.166 18.166 19.094 -0.928 RESID 429 (A): H 8.138 8.138 8.268 -0.130 RESID 430 (A): N 117.269 117.269 120.264 -2.995 RESID 430 (A): HA 4.412 4.412 4.655 -0.243 RESID 430 (A): C 177.335 177.335 175.740 1.595 RESID 430 (A): CA 51.588 51.588 51.721 -0.133 RESID 430 (A): CB 19.709 19.709 19.450 0.260 RESID 430 (A): H 7.017 7.017 7.536 -0.519 RESID 431 (E): N 120.710 120.710 118.470 2.240 RESID 431 (E): HA 4.200 4.200 4.530 -0.330 RESID 431 (E): C 174.791 174.791 174.214 0.577 RESID 431 (E): CA 55.648 55.648 55.330 0.318 RESID 431 (E): CB 29.409 29.409 32.583 -3.174 RESID 431 (E): H 7.406 7.406 7.571 -0.165 RESID 432 (N): N 121.962 121.962 120.246 1.716 RESID 432 (N): HA 4.795 4.795 5.023 -0.228 RESID 432 (N): C 175.460 175.460 174.090 1.370 RESID 432 (N): CA 50.348 50.348 50.294 0.054 RESID 432 (N): CB 39.082 39.082 39.181 -0.099 RESID 432 (N): H 8.847 8.847 8.650 0.197 RESID 433 (P): HA 4.260 4.260 4.465 -0.205 RESID 433 (P): CA 64.873 64.873 63.694 1.179 RESID 433 (P): CB 31.635 31.635 31.700 -0.065 RESID 434 (A): N 116.670 116.670 122.150 -5.480 RESID 434 (A): HA 4.320 4.320 4.283 0.037 RESID 434 (A): C 178.093 178.093 179.610 -1.517 RESID 434 (A): CA 52.857 52.857 54.779 -1.922 RESID 434 (A): CB 19.404 19.404 18.677 0.727 RESID 434 (A): H 7.772 7.772 7.983 -0.211 RESID 435 (K): N 118.105 118.105 118.191 -0.086 RESID 435 (K): HA 4.495 4.495 4.303 0.192 RESID 435 (K): C 171.712 171.712 175.707 -3.995 RESID 435 (K): CA 53.766 53.766 57.267 -3.501 RESID 435 (K): CB 33.741 33.741 31.042 2.699 RESID 435 (K): H 7.876 7.876 8.300 -0.424 RESID 436 (P): HA 3.980 3.980 4.440 -0.460 RESID 436 (P): C 176.665 176.665 175.831 0.834 RESID 436 (P): CA 63.156 63.156 62.517 0.639 RESID 436 (P): CB 31.754 31.754 32.228 -0.474 RESID 437 (L): N 120.081 120.081 119.155 0.926 RESID 437 (L): HA 4.173 4.173 4.613 -0.440 RESID 437 (L): CA 54.732 54.732 53.940 0.792 RESID 437 (L): CB 43.148 43.148 43.519 -0.371 RESID 437 (L): H 8.475 8.475 8.179 0.296 RESID 438 (S): N 122.890 122.890 120.085 2.805 RESID 438 (S): HA 4.464 4.464 4.361 0.103 RESID 438 (S): C 174.077 174.077 174.515 -0.438 RESID 438 (S): CA 57.232 57.232 58.839 -1.607 RESID 438 (S): CB 64.735 64.735 63.707 1.028 RESID 438 (S): H 8.737 8.737 7.987 0.750 RESID 439 (D): N 122.516 122.516 117.188 5.328 RESID 439 (D): HA 4.519 4.519 4.454 0.065 RESID 439 (D): C 179.923 179.923 175.668 4.255 RESID 439 (D): CA 58.233 58.233 56.153 2.080 RESID 439 (D): CB 38.783 38.783 39.453 -0.670 RESID 439 (D): H 9.080 9.080 8.773 0.307 RESID 441 (K): N 126.646 126.646 122.598 4.048 RESID 441 (K): HA 4.193 4.193 4.146 0.047 RESID 441 (K): C 178.986 178.986 178.372 0.614 RESID 441 (K): CA 58.472 58.472 58.051 0.421 RESID 441 (K): CB 31.590 31.590 32.394 -0.804 RESID 441 (K): H 8.190 8.190 7.889 0.301 RESID 442 (L): N 119.597 119.597 115.620 3.977 RESID 442 (L): HA 3.932 3.932 4.044 -0.112 RESID 442 (L): C 178.049 178.049 178.691 -0.642 RESID 442 (L): CA 59.092 59.092 57.926 1.166 RESID 442 (L): CB 43.453 43.453 40.780 2.673 RESID 442 (L): H 8.736 8.736 8.155 0.581 RESID 443 (T): N 114.306 114.306 109.024 5.282 RESID 443 (T): HA 3.684 3.684 3.969 -0.285 RESID 443 (T): CA 68.464 68.464 64.707 3.757 RESID 443 (T): CB 67.736 67.736 68.672 -0.936 RESID 443 (T): H 7.872 7.872 7.774 0.098 RESID 444 (S): N 119.011 119.011 118.232 0.779 RESID 444 (S): HA 4.304 4.304 4.204 0.100 RESID 444 (S): CA 61.908 61.908 61.117 0.791 RESID 444 (S): CB 63.000 63.000 62.746 0.254 RESID 444 (S): H 7.807 7.807 7.692 0.115 RESID 445 (L): N 124.290 124.290 121.350 2.940 RESID 445 (L): HA 4.065 4.065 4.075 -0.010 RESID 445 (L): C 180.637 180.637 178.615 2.022 RESID 445 (L): CA 58.472 58.472 57.851 0.621 RESID 445 (L): CB 42.223 42.223 41.975 0.248 RESID 445 (L): H 8.691 8.691 7.469 1.222 RESID 446 (L): N 120.394 120.394 118.209 2.185 RESID 446 (L): HA 3.880 3.880 4.195 -0.315 RESID 446 (L): C 179.477 179.477 178.272 1.205 RESID 446 (L): CA 59.087 59.087 56.553 2.534 RESID 446 (L): CB 40.027 40.027 42.135 -2.108 RESID 446 (L): H 8.316 8.316 7.691 0.625 RESID 447 (S): N 117.100 117.100 115.313 1.787 RESID 447 (S): HA 4.150 4.150 4.225 -0.075 RESID 447 (S): CA 61.907 61.907 61.260 0.648 RESID 447 (S): CB 62.534 62.534 62.603 -0.070 RESID 447 (S): H 7.940 7.940 8.414 -0.474 RESID 448 (E): N 122.587 122.587 121.237 1.350 RESID 448 (E): HA 4.100 4.100 4.101 -0.001 RESID 448 (E): C 177.602 177.602 177.761 -0.159 RESID 448 (E): CA 59.096 59.096 58.681 0.416 RESID 448 (E): CB 29.679 29.679 29.609 0.070 RESID 448 (E): H 7.826 7.826 7.784 0.042 RESID 449 (Q): N 115.407 115.407 115.551 -0.144 RESID 449 (Q): HA 4.451 4.451 4.479 -0.028 RESID 449 (Q): C 175.460 175.460 177.077 -1.617 RESID 449 (Q): CA 55.032 55.032 55.811 -0.779 RESID 449 (Q): CB 28.962 28.962 30.572 -1.610 RESID 449 (Q): H 7.407 7.407 7.609 -0.202 RESID 450 (G): N 106.806 106.806 107.107 -0.301 RESID 450 (G): C 173.586 173.586 174.734 -1.148 RESID 450 (G): CA 45.657 45.657 44.870 0.788 RESID 450 (G): H 7.827 7.827 7.590 0.237 RESID 451 (I): N 122.265 122.265 124.039 -1.774 RESID 451 (I): HA 4.050 4.050 4.153 -0.103 RESID 451 (I): CA 60.353 60.353 60.264 0.089 RESID 451 (I): CB 38.475 38.475 35.952 2.523 RESID 451 (I): H 7.752 7.752 8.095 -0.343 RESID 452 (M): N 127.584 127.584 121.554 6.030 RESID 452 (M): HA 4.499 4.499 4.455 0.044 RESID 452 (M): H 8.550 8.550 8.054 0.496 RESID 453 (V): N 121.175 121.175 118.592 2.583 RESID 453 (V): HA 4.520 4.520 4.389 0.131 RESID 453 (V): C 173.363 173.363 176.796 -3.433 RESID 453 (V): CA 59.408 59.408 62.837 -3.429 RESID 453 (V): CB 35.662 35.662 32.219 3.443 RESID 453 (V): H 8.273 8.273 8.101 0.172 RESID 454 (A): N 123.836 123.836 124.340 -0.504 RESID 454 (A): HA 4.450 4.450 4.001 0.449 RESID 454 (A): C 178.763 178.763 179.624 -0.861 RESID 454 (A): CA 51.289 51.289 55.353 -4.064 RESID 454 (A): CB 20.024 20.024 18.125 1.899 RESID 454 (A): H 8.095 8.095 8.679 -0.584 RESID 455 (R): N 124.309 124.309 118.562 5.747 RESID 455 (R): HA 4.100 4.100 3.959 0.141 RESID 455 (R): CA 60.025 60.025 60.024 0.001 RESID 455 (R): CB 29.712 29.712 29.918 -0.206 RESID 455 (R): H 8.908 8.908 8.433 0.475 RESID 456 (R): N 115.733 115.733 117.943 -2.210 RESID 456 (R): HA 4.090 4.090 4.281 -0.191 RESID 456 (R): C 178.049 178.049 178.580 -0.531 RESID 456 (R): CA 58.773 58.773 58.057 0.716 RESID 456 (R): CB 29.410 29.410 29.934 -0.524 RESID 456 (R): H 8.606 8.606 7.783 0.823 RESID 457 (T): N 118.198 118.198 117.547 0.651 RESID 457 (T): HA 3.810 3.810 3.892 -0.082 RESID 457 (T): CA 65.672 65.672 67.280 -1.608 RESID 457 (T): CB 68.433 68.433 68.445 -0.013 RESID 457 (T): H 7.268 7.268 8.485 -1.217 RESID 458 (V): N 123.230 123.230 120.099 3.131 RESID 458 (V): HA 3.380 3.380 3.739 -0.359 RESID 458 (V): C 177.335 177.335 177.240 0.095 RESID 458 (V): CA 68.463 68.463 66.598 1.865 RESID 458 (V): CB 30.993 30.993 31.540 -0.547 RESID 458 (V): H 7.755 7.755 8.165 -0.410 RESID 459 (A): N 121.126 121.126 118.791 2.335 RESID 459 (A): HA 3.900 3.900 4.213 -0.313 RESID 459 (A): CA 55.963 55.963 54.239 1.724 RESID 459 (A): CB 18.454 18.454 18.426 0.028 RESID 459 (A): H 8.138 8.138 7.895 0.243 RESID 460 (K): N 117.101 117.101 119.326 -2.225 RESID 460 (K): HA 4.020 4.020 4.075 -0.055 RESID 460 (K): C 180.637 180.637 178.500 2.137 RESID 460 (K): CA 59.393 59.393 58.189 1.204 RESID 460 (K): CB 31.892 31.892 32.373 -0.481 RESID 460 (K): H 7.395 7.395 7.568 -0.173 RESID 461 (Y): N 120.077 120.077 118.266 1.811 RESID 461 (Y): HA 4.380 4.380 4.457 -0.077 RESID 461 (Y): C 179.477 179.477 177.370 2.107 RESID 461 (Y): CA 61.281 61.281 60.015 1.266 RESID 461 (Y): CB 37.847 37.847 38.320 -0.473 RESID 461 (Y): H 8.377 8.377 8.120 0.257 RESID 462 (R): N 122.298 122.298 119.814 2.484 RESID 462 (R): HA 3.775 3.775 3.977 -0.202 RESID 462 (R): C 178.763 178.763 177.676 1.087 RESID 462 (R): CA 61.578 61.578 59.414 2.164 RESID 462 (R): CB 28.842 28.842 29.078 -0.236 RESID 462 (R): H 9.036 9.036 7.827 1.209 RESID 463 (E): N 119.258 119.258 118.578 0.680 RESID 463 (E): HA 4.012 4.012 4.097 -0.085 RESID 463 (E): C 181.351 181.351 178.013 3.338 RESID 463 (E): CA 59.702 59.702 58.564 1.138 RESID 463 (E): CB 29.092 29.092 29.196 -0.104 RESID 463 (E): H 8.769 8.769 7.867 0.902 RESID 464 (S): N 117.990 117.990 115.744 2.246 RESID 464 (S): HA 4.380 4.380 4.292 0.088 RESID 464 (S): CA 61.459 61.459 61.240 0.219 RESID 464 (S): CB 62.844 62.844 63.585 -0.741 RESID 464 (S): H 8.369 8.369 7.710 0.659 RESID 465 (L): N 123.666 123.666 120.734 2.932 RESID 465 (L): HA 4.370 4.370 4.147 0.223 RESID 465 (L): CA 55.030 55.030 56.816 -1.786 RESID 465 (L): CB 43.782 43.782 42.399 1.383 RESID 465 (L): H 7.376 7.376 7.658 -0.282 RESID 466 (S): N 112.635 112.635 112.211 0.424 RESID 466 (S): HA 3.980 3.980 4.200 -0.220 RESID 466 (S): CA 59.069 59.069 58.769 0.300 RESID 466 (S): CB 61.339 61.339 61.931 -0.592 RESID 466 (S): H 8.172 8.172 7.745 0.427 RESID 467 (I): N 120.858 120.858 119.649 1.209 RESID 467 (I): HA 4.490 4.490 4.584 -0.094 RESID 467 (I): C 174.523 174.523 173.878 0.645 RESID 467 (I): CA 58.472 58.472 57.886 0.586 RESID 467 (I): CB 40.000 40.000 37.826 2.174 RESID 467 (I): H 7.329 7.329 7.822 -0.493 RESID 468 (P): HA 4.620 4.620 4.791 -0.171 RESID 468 (P): CA 62.300 62.300 61.940 0.360 RESID 468 (P): CB 33.900 33.900 30.834 3.066 RESID 469 (P): HA 4.170 4.170 4.615 -0.445 RESID 469 (P): C 177.602 177.602 176.787 0.815 RESID 469 (P): CA 62.845 62.845 62.593 0.252 RESID 469 (P): CB 32.111 32.111 33.455 -1.344 RESID 470 (S): N 116.953 116.953 114.639 2.314 RESID 470 (S): HA 3.480 3.480 4.597 -1.117 RESID 470 (S): CA 63.331 63.331 59.119 4.212 RESID 470 (S): CB 61.937 61.937 65.257 -3.320 RESID 470 (S): H 8.554 8.554 8.719 -0.165 RESID 471 (N): N 117.565 117.565 118.334 -0.769 RESID 471 (N): HA 4.373 4.373 4.278 0.095 RESID 471 (N): CA 55.963 55.963 56.545 -0.582 RESID 471 (N): CB 37.240 37.240 36.806 0.434 RESID 471 (N): H 8.454 8.454 8.630 -0.176 RESID 472 (Q): N 117.288 117.288 117.828 -0.540 RESID 472 (Q): HA 4.334 4.334 4.512 -0.178 RESID 472 (Q): CA 56.604 56.604 57.518 -0.914 RESID 472 (Q): CB 30.011 30.011 30.239 -0.228 RESID 472 (Q): H 7.607 7.607 8.572 -0.965 RESID 473 (R): N 117.974 117.974 117.458 0.516 RESID 473 (R): HA 4.310 4.310 4.320 -0.010 RESID 473 (R): C 175.951 175.951 174.887 1.064 RESID 473 (R): CA 57.516 57.516 57.305 0.211 RESID 473 (R): CB 30.657 30.657 32.351 -1.694 RESID 473 (R): H 7.555 7.555 7.755 -0.200 RESID 474 (K): N 119.507 119.507 119.695 -0.188 RESID 474 (K): HA 4.200 4.200 4.497 -0.297 RESID 474 (K): CA 57.223 57.223 55.647 1.576 RESID 474 (K): CB 33.144 33.144 33.472 -0.328 RESID 474 (K): H 7.237 7.237 8.063 -0.826 RESID 475 (Q): N 123.134 123.134 124.568 -1.434 RESID 475 (Q): HA 4.200 4.200 4.121 0.079 RESID 475 (Q): CA 55.673 55.673 56.879 -1.206 RESID 475 (Q): CB 30.034 30.034 29.285 0.749 RESID 475 (Q): H 7.995 7.995 8.680 -0.685 RESID 476 (L): N 123.446 123.446 120.369 3.077 RESID 476 (L): HA 4.288 4.288 4.631 -0.343 RESID 476 (L): CA 55.235 55.235 53.825 1.410 RESID 476 (L): CB 42.233 42.233 43.850 -1.617 RESID 476 (L): H 8.228 8.228 8.094 0.134 RESID 477 (V): N 120.197 120.197 119.423 0.774 RESID 477 (V): HA 4.050 4.050 4.159 -0.109 RESID 477 (V): CA 62.231 62.231 61.529 0.702 RESID 477 (V): CB 32.855 32.855 31.606 1.249 RESID 477 (V): H 7.907 7.907 8.157 -0.250 RESID 478 (A): N 127.433 127.433 121.678 5.755 RESID 478 (A): HA 4.250 4.250 4.047 0.203 RESID 478 (A): C 177.335 177.335 176.315 1.020 RESID 478 (A): CA 52.857 52.857 52.461 0.396 RESID 478 (A): CB 19.404 19.404 18.372 1.032 RESID 478 (A): H 8.300 8.300 8.173 0.127 RESID 479 (N): N 117.882 117.882 119.883 -2.001 RESID 479 (N): CA 53.454 53.454 53.943 -0.489 RESID 479 (N): CB 39.117 39.117 39.075 0.042 RESID 479 (N): H 8.347 8.347 8.676 -0.329 RESID 480 (S): N 116.158 116.158 116.139 0.019 RESID 480 (S): HA 4.440 4.440 4.257 0.183 RESID 480 (S): C 174.523 174.523 175.263 -0.740 RESID 480 (S): CA 58.812 58.812 60.280 -1.468 RESID 480 (S): CB 64.086 64.086 62.900 1.187 RESID 480 (S): H 8.254 8.254 8.363 -0.109 RESID 481 (S): N 117.671 117.671 114.850 2.821 RESID 481 (S): HA 4.449 4.449 4.340 0.109 RESID 481 (S): H 8.269 8.269 7.946 0.323 RESID 483 (V): N 121.006 121.006 119.486 1.520 RESID 483 (V): HA 4.010 4.010 3.551 0.459 RESID 483 (V): C 176.130 176.130 175.745 0.385 RESID 483 (V): CA 63.131 63.131 65.055 -1.925 RESID 483 (V): CB 32.537 32.537 30.567 1.970 RESID 483 (V): H 8.000 8.000 7.900 0.100 RESID 484 (D): N 123.054 123.054 117.789 5.265 RESID 484 (D): HA 4.505 4.505 4.255 0.250 RESID 484 (D): CA 54.888 54.888 55.445 -0.557 RESID 484 (D): CB 41.269 41.269 39.556 1.712 RESID 484 (D): H 8.234 8.234 8.497 -0.263 RESID 485 (K): N 121.787 121.787 119.457 2.330 RESID 485 (K): HA 4.120 4.120 4.356 -0.236 RESID 485 (K): C 177.335 177.335 177.095 0.240 RESID 485 (K): CA 57.529 57.529 56.454 1.075 RESID 485 (K): CB 32.842 32.842 33.020 -0.178 RESID 485 (K): H 8.158 8.158 8.217 -0.059 RESID 486 (L): N 121.787 121.787 123.756 -1.969 RESID 486 (L): HA 4.177 4.177 4.812 -0.635 RESID 486 (L): C 177.826 177.826 177.565 0.261 RESID 486 (L): CA 55.986 55.986 54.562 1.424 RESID 486 (L): CB 41.919 41.919 41.975 -0.056 RESID 486 (L): H 8.081 8.081 8.561 -0.480 RESID 487 (A): N 123.514 123.514 124.072 -0.558 RESID 487 (A): HA 4.134 4.134 4.063 0.071 RESID 487 (A): C 178.540 178.540 179.117 -0.577 RESID 487 (A): CA 53.466 53.466 54.522 -1.056 RESID 487 (A): CB 18.807 18.807 18.267 0.540 RESID 487 (A): H 7.972 7.972 8.226 -0.254 RESID 488 (A): N 121.787 121.787 120.391 1.396 RESID 488 (A): H 8.004 8.004 8.207 -0.203 RESID 489 (A): N 121.702 121.702 118.657 3.045 RESID 489 (A): HA 4.171 4.171 4.102 0.069 RESID 489 (A): H 7.923 7.923 7.447 0.476 RESID 490 (L): N 119.946 119.946 118.998 0.948 RESID 490 (L): HA 4.190 4.190 4.125 0.065 RESID 490 (L): CA 55.651 55.651 57.105 -1.454 RESID 490 (L): CB 42.513 42.513 41.659 0.854 RESID 490 (L): H 7.907 7.907 7.630 0.277 RESID 491 (E): N 120.394 120.394 114.973 5.421 RESID 491 (E): HA 4.177 4.177 4.685 -0.508 RESID 491 (E): CA 56.911 56.911 55.854 1.057 RESID 491 (E): CB 30.330 30.330 29.333 0.997 RESID 491 (E): H 8.034 8.034 8.068 -0.034 RESID 492 (H): N 119.148 119.148 121.368 -2.220 RESID 492 (H): C 174.523 174.523 173.607 0.916 RESID 492 (H): CA 56.283 56.283 56.248 0.035 RESID 492 (H): H 8.158 8.158 7.616 0.542 N HA C CA CB H RESID 416 (S): 1.983 0.042 -1.460 -2.316 1.588 -0.008 RESID 417 (S): -0.580 0.023 ----- -0.753 0.368 0.891 RESID 418 (T): 0.918 -0.347 ----- 0.774 0.010 -0.191 RESID 419 (A): 0.042 -0.094 1.111 0.505 0.330 0.129 RESID 420 (I): 0.410 -0.305 0.082 3.831 1.630 0.523 RESID 422 (A): -2.549 -0.312 1.233 1.082 -0.815 -0.033 RESID 423 (L): -0.377 0.043 -0.625 -0.003 0.907 0.394 RESID 424 (V): 3.473 -0.373 -0.669 2.566 0.457 0.714 RESID 425 (K): -2.575 -0.568 ----- 1.922 0.401 0.590 RESID 426 (K): -2.430 -0.050 0.186 -0.225 0.972 0.104 RESID 427 (L): 2.491 -0.097 1.788 0.673 0.126 1.022 RESID 428 (I): 3.457 -0.643 0.546 5.444 -0.255 -0.080 RESID 429 (A): -4.348 -0.031 ----- 0.043 -0.928 -0.130 RESID 430 (A): -2.995 -0.243 1.595 -0.133 0.260 -0.519 RESID 431 (E): 2.240 -0.330 0.577 0.318 -3.174 -0.165 RESID 432 (N): 1.716 -0.228 1.370 0.054 -0.099 0.197 RESID 433 (P): ----- -0.205 ----- 1.179 -0.065 ----- RESID 434 (A): -5.480 0.037 -1.517 -1.922 0.727 -0.211 RESID 435 (K): -0.086 0.192 -3.995 -3.501 2.699 -0.424 RESID 436 (P): ----- -0.460 0.834 0.639 -0.474 ----- RESID 437 (L): 0.926 -0.440 ----- 0.792 -0.371 0.296 RESID 438 (S): 2.805 0.103 -0.438 -1.607 1.028 0.750 RESID 439 (D): 5.328 0.065 4.255 2.080 -0.670 0.307 RESID 441 (K): 4.048 0.047 0.614 0.421 -0.804 0.301 RESID 442 (L): 3.977 -0.112 -0.642 1.166 2.673 0.581 RESID 443 (T): 5.282 -0.285 ----- 3.757 -0.936 0.098 RESID 444 (S): 0.779 0.100 ----- 0.791 0.254 0.115 RESID 445 (L): 2.940 -0.010 2.022 0.621 0.248 1.222 RESID 446 (L): 2.185 -0.315 1.205 2.534 -2.108 0.625 RESID 447 (S): 1.787 -0.075 ----- 0.648 -0.070 -0.474 RESID 448 (E): 1.350 -0.001 -0.159 0.416 0.070 0.042 RESID 449 (Q): -0.144 -0.028 -1.617 -0.779 -1.610 -0.202 RESID 450 (G): -0.301 ----- -1.148 0.788 ----- 0.237 RESID 451 (I): -1.774 -0.103 ----- 0.089 2.523 -0.343 RESID 452 (M): 6.030 0.044 ----- ----- ----- 0.496 RESID 453 (V): 2.583 0.131 -3.433 -3.429 3.443 0.172 RESID 454 (A): -0.504 0.449 -0.861 -4.064 1.899 -0.584 RESID 455 (R): 5.747 0.141 ----- 0.001 -0.206 0.475 RESID 456 (R): -2.210 -0.191 -0.531 0.716 -0.524 0.823 RESID 457 (T): 0.651 -0.082 ----- -1.608 -0.013 -1.217 RESID 458 (V): 3.131 -0.359 0.095 1.865 -0.547 -0.410 RESID 459 (A): 2.335 -0.313 ----- 1.724 0.028 0.243 RESID 460 (K): -2.225 -0.055 2.137 1.204 -0.481 -0.173 RESID 461 (Y): 1.811 -0.077 2.107 1.266 -0.473 0.257 RESID 462 (R): 2.484 -0.202 1.087 2.164 -0.236 1.209 RESID 463 (E): 0.680 -0.085 3.338 1.138 -0.104 0.902 RESID 464 (S): 2.246 0.088 ----- 0.219 -0.741 0.659 RESID 465 (L): 2.932 0.223 ----- -1.786 1.383 -0.282 RESID 466 (S): 0.424 -0.220 ----- 0.300 -0.592 0.427 RESID 467 (I): 1.209 -0.094 0.645 0.586 2.174 -0.493 RESID 468 (P): ----- -0.171 ----- 0.360 3.066 ----- RESID 469 (P): ----- -0.445 0.815 0.252 -1.344 ----- RESID 470 (S): 2.314 -1.117 ----- 4.212 -3.320 -0.165 RESID 471 (N): -0.769 0.095 ----- -0.582 0.434 -0.176 RESID 472 (Q): -0.540 -0.178 ----- -0.914 -0.228 -0.965 RESID 473 (R): 0.516 -0.010 1.064 0.211 -1.694 -0.200 RESID 474 (K): -0.188 -0.297 ----- 1.576 -0.328 -0.826 RESID 475 (Q): -1.434 0.079 ----- -1.206 0.749 -0.685 RESID 476 (L): 3.077 -0.343 ----- 1.410 -1.617 0.134 RESID 477 (V): 0.774 -0.109 ----- 0.702 1.249 -0.250 RESID 478 (A): 5.755 0.203 1.020 0.396 1.032 0.127 RESID 479 (N): -2.001 ----- ----- -0.489 0.042 -0.329 RESID 480 (S): 0.019 0.183 -0.740 -1.468 1.187 -0.109 RESID 481 (S): 2.821 0.109 ----- ----- ----- 0.323 RESID 483 (V): 1.520 0.459 0.385 -1.925 1.970 0.100 RESID 484 (D): 5.265 0.250 ----- -0.557 1.712 -0.263 RESID 485 (K): 2.330 -0.236 0.240 1.075 -0.178 -0.059 RESID 486 (L): -1.969 -0.635 0.261 1.424 -0.056 -0.480 RESID 487 (A): -0.558 0.071 -0.577 -1.056 0.540 -0.254 RESID 488 (A): 1.396 ----- ----- ----- ----- -0.203 RESID 489 (A): 3.045 0.069 ----- ----- ----- 0.476 RESID 490 (L): 0.948 0.065 ----- -1.454 0.854 0.277 RESID 491 (E): 5.421 -0.508 ----- 1.057 0.997 -0.034 RESID 492 (H): -2.220 ----- 0.916 0.035 ----- 0.542 DATA CS_STAT_INFO N RMS: 2.722 ppm Count: 71 Average Difference: -1.132 +/- 2.493 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 73 Average Difference: 0.108 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.550 ppm Count: 43 Average Difference: -0.269 +/- 1.544 ppm DATA CS_STAT_INFO CA RMS: 1.699 ppm Count: 71 Average Difference: -0.339 +/- 1.676 ppm DATA CS_STAT_INFO CB RMS: 1.303 ppm Count: 69 Average Difference: -0.224 +/- 1.293 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 71 Average Difference: -0.085 +/- 0.491 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 123.172 3.307 RESID 415 (A): HA 4.280 4.280 4.361 -0.081 RESID 415 (A): C 176.888 176.888 178.208 -1.320 RESID 415 (A): CA 52.211 52.211 53.729 -1.518 RESID 415 (A): CB 19.095 19.095 18.773 0.322 RESID 415 (A): H 8.534 8.534 8.391 0.143 RESID 416 (S): N 115.855 115.855 114.328 1.527 RESID 416 (S): HA 4.449 4.449 4.284 0.165 RESID 416 (S): C 174.791 174.791 176.293 -1.502 RESID 416 (S): CA 57.839 57.839 60.472 -2.633 RESID 416 (S): CB 64.723 64.723 62.865 1.858 RESID 416 (S): H 8.196 8.196 8.391 -0.195 RESID 417 (S): N 117.712 117.712 116.982 0.730 RESID 417 (S): HA 4.245 4.245 4.252 -0.007 RESID 417 (S): CA 60.659 60.659 60.982 -0.323 RESID 417 (S): CB 63.153 63.153 62.928 0.225 RESID 417 (S): H 8.733 8.733 7.727 1.006 RESID 418 (T): N 117.253 117.253 117.647 -0.394 RESID 418 (T): HA 3.832 3.832 4.206 -0.374 RESID 418 (T): CA 65.956 65.956 65.376 0.580 RESID 418 (T): CB 68.476 68.476 68.596 -0.120 RESID 418 (T): H 7.985 7.985 7.488 0.497 RESID 419 (A): N 125.391 125.391 124.641 0.750 RESID 419 (A): HA 4.100 4.100 4.147 -0.047 RESID 419 (A): C 180.414 180.414 179.254 1.160 RESID 419 (A): CA 55.026 55.026 54.666 0.360 RESID 419 (A): CB 18.460 18.460 18.115 0.345 RESID 419 (A): H 7.799 7.799 7.613 0.186 RESID 420 (I): N 119.148 119.148 117.654 1.494 RESID 420 (I): HA 3.353 3.353 3.780 -0.427 RESID 420 (I): C 177.112 177.112 176.816 0.296 RESID 420 (I): CA 65.961 65.961 61.862 4.099 RESID 420 (I): CB 37.564 37.564 36.161 1.403 RESID 420 (I): H 8.065 8.065 7.487 0.578 RESID 422 (A): N 117.860 117.860 119.590 -1.730 RESID 422 (A): HA 4.010 4.010 4.368 -0.358 RESID 422 (A): C 180.414 180.414 179.098 1.316 RESID 422 (A): CA 55.039 55.039 53.538 1.501 RESID 422 (A): CB 18.152 18.152 19.196 -1.044 RESID 422 (A): H 7.518 7.518 7.427 0.091 RESID 423 (L): N 120.710 120.710 120.817 -0.107 RESID 423 (L): HA 4.090 4.090 4.056 0.034 RESID 423 (L): C 178.272 178.272 178.940 -0.668 RESID 423 (L): CA 57.842 57.842 57.867 -0.025 RESID 423 (L): CB 42.225 42.225 41.428 0.797 RESID 423 (L): H 7.638 7.638 7.653 -0.015 RESID 424 (V): N 119.444 119.444 116.288 3.156 RESID 424 (V): HA 3.310 3.310 3.741 -0.431 RESID 424 (V): C 176.665 176.665 177.368 -0.703 RESID 424 (V): CA 68.149 68.149 65.074 3.075 RESID 424 (V): CB 31.571 31.571 31.036 0.535 RESID 424 (V): H 8.308 8.308 7.516 0.792 RESID 425 (K): N 117.138 117.138 119.225 -2.087 RESID 425 (K): HA 3.600 3.600 4.141 -0.541 RESID 425 (K): CA 60.356 60.356 58.859 1.497 RESID 425 (K): CB 32.834 32.834 32.432 0.402 RESID 425 (K): H 7.774 7.774 7.208 0.566 RESID 426 (K): N 118.718 118.718 121.176 -2.458 RESID 426 (K): HA 3.940 3.940 3.985 -0.045 RESID 426 (K): C 179.209 179.209 178.746 0.463 RESID 426 (K): CA 59.404 59.404 59.498 -0.094 RESID 426 (K): CB 33.143 33.143 32.305 0.838 RESID 426 (K): H 7.780 7.780 7.665 0.115 RESID 427 (L): N 120.081 120.081 116.493 3.588 RESID 427 (L): HA 3.930 3.930 4.069 -0.139 RESID 427 (L): C 179.700 179.700 178.414 1.286 RESID 427 (L): CA 57.994 57.994 57.253 0.741 RESID 427 (L): CB 41.907 41.907 41.863 0.044 RESID 427 (L): H 8.517 8.517 7.481 1.036 RESID 428 (I): N 118.014 118.014 116.070 1.944 RESID 428 (I): HA 3.598 3.598 4.113 -0.515 RESID 428 (I): C 178.540 178.540 177.598 0.942 RESID 428 (I): CA 65.640 65.640 61.957 3.683 RESID 428 (I): CB 37.853 37.853 38.193 -0.340 RESID 428 (I): H 7.848 7.848 7.850 -0.002 RESID 429 (A): N 120.797 120.797 124.337 -3.540 RESID 429 (A): HA 4.065 4.065 4.037 0.028 RESID 429 (A): CA 54.722 54.722 54.596 0.126 RESID 429 (A): CB 18.166 18.166 18.751 -0.585 RESID 429 (A): H 8.138 8.138 7.697 0.441 RESID 430 (A): N 117.269 117.269 118.083 -0.814 RESID 430 (A): HA 4.412 4.412 4.463 -0.051 RESID 430 (A): C 177.335 177.335 175.845 1.490 RESID 430 (A): CA 51.588 51.588 51.794 -0.206 RESID 430 (A): CB 19.709 19.709 19.540 0.170 RESID 430 (A): H 7.017 7.017 7.550 -0.533 RESID 431 (E): N 120.710 120.710 119.426 1.284 RESID 431 (E): HA 4.200 4.200 4.505 -0.305 RESID 431 (E): C 174.791 174.791 174.407 0.384 RESID 431 (E): CA 55.648 55.648 55.652 -0.004 RESID 431 (E): CB 29.409 29.409 32.133 -2.724 RESID 431 (E): H 7.406 7.406 7.903 -0.497 RESID 432 (N): N 121.962 121.962 119.269 2.693 RESID 432 (N): HA 4.795 4.795 4.980 -0.185 RESID 432 (N): C 175.460 175.460 174.170 1.290 RESID 432 (N): CA 50.348 50.348 50.516 -0.168 RESID 432 (N): CB 39.082 39.082 38.943 0.139 RESID 432 (N): H 8.847 8.847 8.576 0.271 RESID 433 (P): HA 4.260 4.260 4.431 -0.171 RESID 433 (P): CA 64.873 64.873 63.607 1.266 RESID 433 (P): CB 31.635 31.635 32.009 -0.374 RESID 434 (A): N 116.670 116.670 122.994 -6.324 RESID 434 (A): HA 4.320 4.320 4.062 0.258 RESID 434 (A): C 178.093 178.093 178.595 -0.502 RESID 434 (A): CA 52.857 52.857 54.573 -1.716 RESID 434 (A): CB 19.404 19.404 18.571 0.833 RESID 434 (A): H 7.772 7.772 7.846 -0.074 RESID 435 (K): N 118.105 118.105 118.616 -0.511 RESID 435 (K): HA 4.495 4.495 4.370 0.125 RESID 435 (K): C 171.712 171.712 175.373 -3.661 RESID 435 (K): CA 53.766 53.766 57.257 -3.491 RESID 435 (K): CB 33.741 33.741 31.198 2.543 RESID 435 (K): H 7.876 7.876 8.562 -0.686 RESID 436 (P): HA 3.980 3.980 4.404 -0.424 RESID 436 (P): C 176.665 176.665 175.712 0.953 RESID 436 (P): CA 63.156 63.156 62.942 0.214 RESID 436 (P): CB 31.754 31.754 32.321 -0.567 RESID 437 (L): N 120.081 120.081 111.947 8.134 RESID 437 (L): HA 4.173 4.173 4.691 -0.518 RESID 437 (L): CA 54.732 54.732 55.623 -0.891 RESID 437 (L): CB 43.148 43.148 41.534 1.614 RESID 437 (L): H 8.475 8.475 8.128 0.347 RESID 438 (S): N 122.890 122.890 116.185 6.705 RESID 438 (S): HA 4.464 4.464 4.764 -0.300 RESID 438 (S): C 174.077 174.077 173.613 0.464 RESID 438 (S): CA 57.232 57.232 57.783 -0.551 RESID 438 (S): CB 64.735 64.735 64.975 -0.240 RESID 438 (S): H 8.737 8.737 7.987 0.750 RESID 439 (D): N 122.516 122.516 120.179 2.337 RESID 439 (D): HA 4.519 4.519 4.850 -0.331 RESID 439 (D): C 179.923 179.923 175.376 4.547 RESID 439 (D): CA 58.233 58.233 53.735 4.498 RESID 439 (D): CB 38.783 38.783 39.886 -1.103 RESID 439 (D): H 9.080 9.080 8.553 0.527 RESID 441 (K): N 126.646 126.646 120.326 6.320 RESID 441 (K): HA 4.193 4.193 4.193 -0.000 RESID 441 (K): C 178.986 178.986 179.260 -0.274 RESID 441 (K): CA 58.472 58.472 59.011 -0.539 RESID 441 (K): CB 31.590 31.590 32.844 -1.254 RESID 441 (K): H 8.190 8.190 8.336 -0.146 RESID 442 (L): N 119.597 119.597 115.396 4.201 RESID 442 (L): HA 3.932 3.932 4.113 -0.181 RESID 442 (L): C 178.049 178.049 177.638 0.411 RESID 442 (L): CA 59.092 59.092 57.974 1.118 RESID 442 (L): CB 43.453 43.453 40.757 2.696 RESID 442 (L): H 8.736 8.736 8.323 0.413 RESID 443 (T): N 114.306 114.306 106.131 8.175 RESID 443 (T): HA 3.684 3.684 4.335 -0.651 RESID 443 (T): CA 68.464 68.464 62.634 5.830 RESID 443 (T): CB 67.736 67.736 67.938 -0.202 RESID 443 (T): H 7.872 7.872 7.980 -0.108 RESID 444 (S): N 119.011 119.011 118.939 0.072 RESID 444 (S): HA 4.304 4.304 4.190 0.114 RESID 444 (S): CA 61.908 61.908 62.231 -0.323 RESID 444 (S): CB 63.000 63.000 63.119 -0.119 RESID 444 (S): H 7.807 7.807 7.784 0.023 RESID 445 (L): N 124.290 124.290 121.210 3.080 RESID 445 (L): HA 4.065 4.065 4.054 0.011 RESID 445 (L): C 180.637 180.637 178.418 2.219 RESID 445 (L): CA 58.472 58.472 57.558 0.914 RESID 445 (L): CB 42.223 42.223 42.145 0.078 RESID 445 (L): H 8.691 8.691 7.550 1.141 RESID 446 (L): N 120.394 120.394 116.421 3.973 RESID 446 (L): HA 3.880 3.880 4.170 -0.290 RESID 446 (L): C 179.477 179.477 179.288 0.189 RESID 446 (L): CA 59.087 59.087 56.839 2.248 RESID 446 (L): CB 40.027 40.027 41.885 -1.858 RESID 446 (L): H 8.316 8.316 7.994 0.322 RESID 447 (S): N 117.100 117.100 115.147 1.953 RESID 447 (S): HA 4.150 4.150 4.310 -0.160 RESID 447 (S): CA 61.907 61.907 60.867 1.040 RESID 447 (S): CB 62.534 62.534 62.900 -0.366 RESID 447 (S): H 7.940 7.940 7.942 -0.002 RESID 448 (E): N 122.587 122.587 120.755 1.832 RESID 448 (E): HA 4.100 4.100 4.109 -0.009 RESID 448 (E): C 177.602 177.602 177.738 -0.136 RESID 448 (E): CA 59.096 59.096 58.751 0.345 RESID 448 (E): CB 29.679 29.679 29.582 0.097 RESID 448 (E): H 7.826 7.826 7.814 0.012 RESID 449 (Q): N 115.407 115.407 115.487 -0.080 RESID 449 (Q): HA 4.451 4.451 4.446 0.005 RESID 449 (Q): C 175.460 175.460 176.947 -1.487 RESID 449 (Q): CA 55.032 55.032 56.077 -1.045 RESID 449 (Q): CB 28.962 28.962 30.380 -1.418 RESID 449 (Q): H 7.407 7.407 7.695 -0.288 RESID 450 (G): N 106.806 106.806 106.328 0.478 RESID 450 (G): C 173.586 173.586 175.152 -1.566 RESID 450 (G): CA 45.657 45.657 45.037 0.620 RESID 450 (G): H 7.827 7.827 7.708 0.119 RESID 451 (I): N 122.265 122.265 121.240 1.025 RESID 451 (I): HA 4.050 4.050 3.772 0.278 RESID 451 (I): CA 60.353 60.353 62.852 -2.499 RESID 451 (I): CB 38.475 38.475 38.115 0.359 RESID 451 (I): H 7.752 7.752 7.787 -0.035 RESID 452 (M): N 127.584 127.584 116.145 11.439 RESID 452 (M): HA 4.499 4.499 4.149 0.350 RESID 452 (M): H 8.550 8.550 7.782 0.768 RESID 453 (V): N 121.175 121.175 113.798 7.377 RESID 453 (V): HA 4.520 4.520 4.234 0.286 RESID 453 (V): C 173.363 173.363 177.032 -3.669 RESID 453 (V): CA 59.408 59.408 64.028 -4.620 RESID 453 (V): CB 35.662 35.662 31.717 3.945 RESID 453 (V): H 8.273 8.273 7.809 0.464 RESID 454 (A): N 123.836 123.836 123.577 0.259 RESID 454 (A): HA 4.450 4.450 4.021 0.429 RESID 454 (A): C 178.763 178.763 179.834 -1.071 RESID 454 (A): CA 51.289 51.289 55.225 -3.936 RESID 454 (A): CB 20.024 20.024 18.255 1.770 RESID 454 (A): H 8.095 8.095 8.282 -0.187 RESID 455 (R): N 124.309 124.309 118.418 5.891 RESID 455 (R): HA 4.100 4.100 4.144 -0.044 RESID 455 (R): CA 60.025 60.025 59.611 0.414 RESID 455 (R): CB 29.712 29.712 29.789 -0.077 RESID 455 (R): H 8.908 8.908 8.406 0.502 RESID 456 (R): N 115.733 115.733 117.667 -1.934 RESID 456 (R): HA 4.090 4.090 4.280 -0.190 RESID 456 (R): C 178.049 178.049 178.297 -0.248 RESID 456 (R): CA 58.773 58.773 57.984 0.789 RESID 456 (R): CB 29.410 29.410 29.966 -0.556 RESID 456 (R): H 8.606 8.606 7.834 0.772 RESID 457 (T): N 118.198 118.198 116.984 1.214 RESID 457 (T): HA 3.810 3.810 3.914 -0.104 RESID 457 (T): CA 65.672 65.672 66.994 -1.322 RESID 457 (T): CB 68.433 68.433 68.384 0.049 RESID 457 (T): H 7.268 7.268 8.516 -1.248 RESID 458 (V): N 123.230 123.230 120.648 2.582 RESID 458 (V): HA 3.380 3.380 3.825 -0.445 RESID 458 (V): C 177.335 177.335 177.397 -0.062 RESID 458 (V): CA 68.463 68.463 66.665 1.798 RESID 458 (V): CB 30.993 30.993 31.310 -0.317 RESID 458 (V): H 7.755 7.755 7.770 -0.015 RESID 459 (A): N 121.126 121.126 120.527 0.599 RESID 459 (A): HA 3.900 3.900 3.858 0.042 RESID 459 (A): CA 55.963 55.963 55.580 0.383 RESID 459 (A): CB 18.454 18.454 18.081 0.373 RESID 459 (A): H 8.138 8.138 7.822 0.316 RESID 460 (K): N 117.101 117.101 117.431 -0.330 RESID 460 (K): HA 4.020 4.020 4.024 -0.004 RESID 460 (K): C 180.637 180.637 178.933 1.704 RESID 460 (K): CA 59.393 59.393 58.409 0.984 RESID 460 (K): CB 31.892 31.892 31.930 -0.038 RESID 460 (K): H 7.395 7.395 7.687 -0.292 RESID 461 (Y): N 120.077 120.077 118.433 1.644 RESID 461 (Y): HA 4.380 4.380 4.382 -0.002 RESID 461 (Y): C 179.477 179.477 177.633 1.844 RESID 461 (Y): CA 61.281 61.281 60.007 1.274 RESID 461 (Y): CB 37.847 37.847 37.955 -0.108 RESID 461 (Y): H 8.377 8.377 7.614 0.763 RESID 462 (R): N 122.298 122.298 120.031 2.267 RESID 462 (R): HA 3.775 3.775 4.033 -0.258 RESID 462 (R): C 178.763 178.763 178.955 -0.192 RESID 462 (R): CA 61.578 61.578 58.608 2.970 RESID 462 (R): CB 28.842 28.842 29.721 -0.880 RESID 462 (R): H 9.036 9.036 8.409 0.627 RESID 463 (E): N 119.258 119.258 117.777 1.481 RESID 463 (E): HA 4.012 4.012 4.160 -0.148 RESID 463 (E): C 181.351 181.351 177.652 3.699 RESID 463 (E): CA 59.702 59.702 58.651 1.052 RESID 463 (E): CB 29.092 29.092 29.763 -0.671 RESID 463 (E): H 8.769 8.769 7.847 0.922 RESID 464 (S): N 117.990 117.990 113.894 4.096 RESID 464 (S): HA 4.380 4.380 4.701 -0.321 RESID 464 (S): CA 61.459 61.459 57.510 3.950 RESID 464 (S): CB 62.844 62.844 63.519 -0.675 RESID 464 (S): H 8.369 8.369 7.638 0.731 RESID 465 (L): N 123.666 123.666 119.745 3.921 RESID 465 (L): HA 4.370 4.370 4.341 0.029 RESID 465 (L): CA 55.030 55.030 56.965 -1.935 RESID 465 (L): CB 43.782 43.782 42.126 1.656 RESID 465 (L): H 7.376 7.376 7.481 -0.105 RESID 466 (S): N 112.635 112.635 111.638 0.997 RESID 466 (S): HA 3.980 3.980 4.198 -0.218 RESID 466 (S): CA 59.069 59.069 60.302 -1.233 RESID 466 (S): CB 61.339 61.339 62.859 -1.520 RESID 466 (S): H 8.172 8.172 8.487 -0.315 RESID 467 (I): N 120.858 120.858 123.164 -2.306 RESID 467 (I): HA 4.490 4.490 4.660 -0.170 RESID 467 (I): C 174.523 174.523 173.698 0.825 RESID 467 (I): CA 58.472 58.472 58.804 -0.332 RESID 467 (I): CB 40.000 40.000 37.620 2.381 RESID 467 (I): H 7.329 7.329 7.836 -0.507 RESID 468 (P): HA 4.620 4.620 4.663 -0.043 RESID 468 (P): CA 62.300 62.300 61.917 0.383 RESID 468 (P): CB 33.900 33.900 30.755 3.146 RESID 469 (P): HA 4.170 4.170 4.546 -0.376 RESID 469 (P): C 177.602 177.602 175.813 1.789 RESID 469 (P): CA 62.845 62.845 62.672 0.173 RESID 469 (P): CB 32.111 32.111 32.621 -0.510 RESID 470 (S): N 116.953 116.953 113.879 3.074 RESID 470 (S): HA 3.480 3.480 4.505 -1.025 RESID 470 (S): CA 63.331 63.331 59.391 3.941 RESID 470 (S): CB 61.937 61.937 63.388 -1.451 RESID 470 (S): H 8.554 8.554 8.596 -0.042 RESID 471 (N): N 117.565 117.565 118.598 -1.033 RESID 471 (N): HA 4.373 4.373 4.872 -0.499 RESID 471 (N): CA 55.963 55.963 53.543 2.420 RESID 471 (N): CB 37.240 37.240 38.409 -1.169 RESID 471 (N): H 8.454 8.454 8.530 -0.076 RESID 472 (Q): N 117.288 117.288 118.200 -0.912 RESID 472 (Q): HA 4.334 4.334 4.026 0.308 RESID 472 (Q): CA 56.604 56.604 57.124 -0.520 RESID 472 (Q): CB 30.011 30.011 28.311 1.700 RESID 472 (Q): H 7.607 7.607 8.022 -0.415 RESID 473 (R): N 117.974 117.974 115.228 2.746 RESID 473 (R): HA 4.310 4.310 3.986 0.324 RESID 473 (R): C 175.951 175.951 174.021 1.930 RESID 473 (R): CA 57.516 57.516 57.263 0.253 RESID 473 (R): CB 30.657 30.657 30.005 0.652 RESID 473 (R): H 7.555 7.555 8.680 -1.125 RESID 474 (K): N 119.507 119.507 116.054 3.453 RESID 474 (K): HA 4.200 4.200 4.539 -0.339 RESID 474 (K): CA 57.223 57.223 54.914 2.309 RESID 474 (K): CB 33.144 33.144 32.619 0.525 RESID 474 (K): H 7.237 7.237 7.704 -0.467 RESID 475 (Q): N 123.134 123.134 123.696 -0.562 RESID 475 (Q): HA 4.200 4.200 4.084 0.116 RESID 475 (Q): CA 55.673 55.673 57.373 -1.700 RESID 475 (Q): CB 30.034 30.034 28.765 1.269 RESID 475 (Q): H 7.995 7.995 8.782 -0.787 RESID 476 (L): N 123.446 123.446 119.646 3.800 RESID 476 (L): HA 4.288 4.288 4.114 0.174 RESID 476 (L): CA 55.235 55.235 54.286 0.949 RESID 476 (L): CB 42.233 42.233 42.020 0.213 RESID 476 (L): H 8.228 8.228 7.925 0.303 RESID 477 (V): N 120.197 120.197 117.705 2.492 RESID 477 (V): HA 4.050 4.050 4.422 -0.372 RESID 477 (V): CA 62.231 62.231 60.942 1.289 RESID 477 (V): CB 32.855 32.855 32.104 0.751 RESID 477 (V): H 7.907 7.907 8.014 -0.107 RESID 478 (A): N 127.433 127.433 130.355 -2.922 RESID 478 (A): HA 4.250 4.250 4.237 0.013 RESID 478 (A): C 177.335 177.335 178.864 -1.529 RESID 478 (A): CA 52.857 52.857 53.879 -1.022 RESID 478 (A): CB 19.404 19.404 19.141 0.263 RESID 478 (A): H 8.300 8.300 8.690 -0.390 RESID 479 (N): N 117.882 117.882 116.775 1.107 RESID 479 (N): CA 53.454 53.454 55.567 -2.113 RESID 479 (N): CB 39.117 39.117 37.751 1.366 RESID 479 (N): H 8.347 8.347 8.700 -0.353 RESID 480 (S): N 116.158 116.158 112.284 3.874 RESID 480 (S): HA 4.440 4.440 4.381 0.059 RESID 480 (S): C 174.523 174.523 177.149 -2.626 RESID 480 (S): CA 58.812 58.812 60.937 -2.125 RESID 480 (S): CB 64.086 64.086 62.722 1.364 RESID 480 (S): H 8.254 8.254 8.166 0.088 RESID 481 (S): N 117.671 117.671 117.900 -0.229 RESID 481 (S): HA 4.449 4.449 4.268 0.181 RESID 481 (S): H 8.269 8.269 7.788 0.481 RESID 483 (V): N 121.006 121.006 122.955 -1.949 RESID 483 (V): HA 4.010 4.010 4.038 -0.028 RESID 483 (V): C 176.130 176.130 176.217 -0.087 RESID 483 (V): CA 63.131 63.131 63.574 -0.443 RESID 483 (V): CB 32.537 32.537 32.185 0.352 RESID 483 (V): H 8.000 8.000 7.420 0.580 RESID 484 (D): N 123.054 123.054 118.088 4.966 RESID 484 (D): HA 4.505 4.505 4.325 0.180 RESID 484 (D): CA 54.888 54.888 54.790 0.098 RESID 484 (D): CB 41.269 41.269 39.739 1.530 RESID 484 (D): H 8.234 8.234 8.573 -0.339 RESID 485 (K): N 121.787 121.787 119.187 2.600 RESID 485 (K): HA 4.120 4.120 4.117 0.003 RESID 485 (K): C 177.335 177.335 176.584 0.751 RESID 485 (K): CA 57.529 57.529 57.603 -0.074 RESID 485 (K): CB 32.842 32.842 32.955 -0.113 RESID 485 (K): H 8.158 8.158 8.168 -0.010 RESID 486 (L): N 121.787 121.787 122.794 -1.007 RESID 486 (L): HA 4.177 4.177 4.571 -0.394 RESID 486 (L): C 177.826 177.826 176.659 1.167 RESID 486 (L): CA 55.986 55.986 54.798 1.188 RESID 486 (L): CB 41.919 41.919 42.505 -0.586 RESID 486 (L): H 8.081 8.081 8.379 -0.298 RESID 487 (A): N 123.514 123.514 123.904 -0.390 RESID 487 (A): HA 4.134 4.134 4.078 0.056 RESID 487 (A): C 178.540 178.540 179.301 -0.761 RESID 487 (A): CA 53.466 53.466 54.614 -1.148 RESID 487 (A): CB 18.807 18.807 18.291 0.516 RESID 487 (A): H 7.972 7.972 8.389 -0.417 RESID 488 (A): N 121.787 121.787 122.119 -0.332 RESID 488 (A): H 8.004 8.004 8.151 -0.147 RESID 489 (A): N 121.702 121.702 120.023 1.679 RESID 489 (A): HA 4.171 4.171 4.060 0.111 RESID 489 (A): H 7.923 7.923 7.753 0.170 RESID 490 (L): N 119.946 119.946 120.008 -0.062 RESID 490 (L): HA 4.190 4.190 3.953 0.237 RESID 490 (L): CA 55.651 55.651 57.834 -2.183 RESID 490 (L): CB 42.513 42.513 42.074 0.439 RESID 490 (L): H 7.907 7.907 8.324 -0.417 RESID 491 (E): N 120.394 120.394 115.885 4.509 RESID 491 (E): HA 4.177 4.177 4.092 0.085 RESID 491 (E): CA 56.911 56.911 58.125 -1.214 RESID 491 (E): CB 30.330 30.330 30.124 0.206 RESID 491 (E): H 8.034 8.034 7.691 0.343 RESID 492 (H): N 119.148 119.148 114.844 4.304 RESID 492 (H): C 174.523 174.523 174.401 0.122 RESID 492 (H): CA 56.283 56.283 56.766 -0.483 RESID 492 (H): H 8.158 8.158 7.623 0.535 N HA C CA CB H RESID 416 (S): 1.527 0.165 -1.502 -2.633 1.858 -0.195 RESID 417 (S): 0.730 -0.007 ----- -0.323 0.225 1.006 RESID 418 (T): -0.394 -0.374 ----- 0.580 -0.120 0.497 RESID 419 (A): 0.750 -0.047 1.160 0.360 0.345 0.186 RESID 420 (I): 1.494 -0.427 0.296 4.099 1.403 0.578 RESID 422 (A): -1.730 -0.358 1.316 1.501 -1.044 0.091 RESID 423 (L): -0.107 0.034 -0.668 -0.025 0.797 -0.015 RESID 424 (V): 3.156 -0.431 -0.703 3.075 0.535 0.792 RESID 425 (K): -2.087 -0.541 ----- 1.497 0.402 0.566 RESID 426 (K): -2.458 -0.045 0.463 -0.094 0.838 0.115 RESID 427 (L): 3.588 -0.139 1.286 0.741 0.044 1.036 RESID 428 (I): 1.944 -0.515 0.942 3.683 -0.340 -0.002 RESID 429 (A): -3.540 0.028 ----- 0.126 -0.585 0.441 RESID 430 (A): -0.814 -0.051 1.490 -0.206 0.170 -0.533 RESID 431 (E): 1.284 -0.305 0.384 -0.004 -2.724 -0.497 RESID 432 (N): 2.693 -0.185 1.290 -0.168 0.139 0.271 RESID 433 (P): ----- -0.171 ----- 1.266 -0.374 ----- RESID 434 (A): -6.324 0.258 -0.502 -1.716 0.833 -0.074 RESID 435 (K): -0.511 0.125 -3.661 -3.491 2.543 -0.686 RESID 436 (P): ----- -0.424 0.953 0.214 -0.567 ----- RESID 437 (L): 8.134 -0.518 ----- -0.891 1.614 0.347 RESID 438 (S): 6.705 -0.300 0.464 -0.551 -0.240 0.750 RESID 439 (D): 2.337 -0.331 4.547 4.498 -1.103 0.527 RESID 441 (K): 6.320 -0.000 -0.274 -0.539 -1.254 -0.146 RESID 442 (L): 4.201 -0.181 0.411 1.118 2.696 0.413 RESID 443 (T): 8.175 -0.651 ----- 5.830 -0.202 -0.108 RESID 444 (S): 0.072 0.114 ----- -0.323 -0.119 0.023 RESID 445 (L): 3.080 0.011 2.219 0.914 0.078 1.141 RESID 446 (L): 3.973 -0.290 0.189 2.248 -1.858 0.322 RESID 447 (S): 1.953 -0.160 ----- 1.040 -0.366 -0.002 RESID 448 (E): 1.832 -0.009 -0.136 0.345 0.097 0.012 RESID 449 (Q): -0.080 0.005 -1.487 -1.045 -1.418 -0.288 RESID 450 (G): 0.478 ----- -1.566 0.620 ----- 0.119 RESID 451 (I): 1.025 0.278 ----- -2.499 0.359 -0.035 RESID 452 (M): 11.439 0.350 ----- ----- ----- 0.768 RESID 453 (V): 7.377 0.286 -3.669 -4.620 3.945 0.464 RESID 454 (A): 0.259 0.429 -1.071 -3.936 1.770 -0.187 RESID 455 (R): 5.891 -0.044 ----- 0.414 -0.077 0.502 RESID 456 (R): -1.934 -0.190 -0.248 0.789 -0.556 0.772 RESID 457 (T): 1.214 -0.104 ----- -1.322 0.049 -1.248 RESID 458 (V): 2.582 -0.445 -0.062 1.798 -0.317 -0.015 RESID 459 (A): 0.599 0.042 ----- 0.383 0.373 0.316 RESID 460 (K): -0.330 -0.004 1.704 0.984 -0.038 -0.292 RESID 461 (Y): 1.644 -0.002 1.844 1.274 -0.108 0.763 RESID 462 (R): 2.267 -0.258 -0.192 2.970 -0.880 0.627 RESID 463 (E): 1.481 -0.148 3.699 1.052 -0.671 0.922 RESID 464 (S): 4.096 -0.321 ----- 3.950 -0.675 0.731 RESID 465 (L): 3.921 0.029 ----- -1.935 1.656 -0.105 RESID 466 (S): 0.997 -0.218 ----- -1.233 -1.520 -0.315 RESID 467 (I): -2.306 -0.170 0.825 -0.332 2.381 -0.507 RESID 468 (P): ----- -0.043 ----- 0.383 3.146 ----- RESID 469 (P): ----- -0.376 1.789 0.173 -0.510 ----- RESID 470 (S): 3.074 -1.025 ----- 3.941 -1.451 -0.042 RESID 471 (N): -1.033 -0.499 ----- 2.420 -1.169 -0.076 RESID 472 (Q): -0.912 0.308 ----- -0.520 1.700 -0.415 RESID 473 (R): 2.746 0.324 1.930 0.253 0.652 -1.125 RESID 474 (K): 3.453 -0.339 ----- 2.309 0.525 -0.467 RESID 475 (Q): -0.562 0.116 ----- -1.700 1.269 -0.787 RESID 476 (L): 3.800 0.174 ----- 0.949 0.213 0.303 RESID 477 (V): 2.492 -0.372 ----- 1.289 0.751 -0.107 RESID 478 (A): -2.922 0.013 -1.529 -1.022 0.263 -0.390 RESID 479 (N): 1.107 ----- ----- -2.113 1.366 -0.353 RESID 480 (S): 3.874 0.059 -2.626 -2.125 1.364 0.088 RESID 481 (S): -0.229 0.181 ----- ----- ----- 0.481 RESID 483 (V): -1.949 -0.028 -0.087 -0.443 0.352 0.580 RESID 484 (D): 4.966 0.180 ----- 0.098 1.530 -0.339 RESID 485 (K): 2.600 0.003 0.751 -0.074 -0.113 -0.010 RESID 486 (L): -1.007 -0.394 1.167 1.188 -0.586 -0.298 RESID 487 (A): -0.390 0.056 -0.761 -1.148 0.516 -0.417 RESID 488 (A): -0.332 ----- ----- ----- ----- -0.147 RESID 489 (A): 1.679 0.111 ----- ----- ----- 0.170 RESID 490 (L): -0.062 0.237 ----- -2.183 0.439 -0.417 RESID 491 (E): 4.509 0.085 ----- -1.214 0.206 0.343 RESID 492 (H): 4.304 ----- 0.122 -0.483 ----- 0.535 DATA CS_STAT_INFO N RMS: 3.418 ppm Count: 71 Average Difference: -1.678 +/- 2.999 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 73 Average Difference: 0.099 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.630 ppm Count: 43 Average Difference: -0.213 +/- 1.635 ppm DATA CS_STAT_INFO CA RMS: 1.956 ppm Count: 71 Average Difference: -0.253 +/- 1.954 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 69 Average Difference: -0.272 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 71 Average Difference: -0.100 +/- 0.498 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 123.132 3.347 RESID 415 (A): HA 4.280 4.280 4.392 -0.112 RESID 415 (A): C 176.888 176.888 177.845 -0.957 RESID 415 (A): CA 52.211 52.211 53.720 -1.509 RESID 415 (A): CB 19.095 19.095 18.973 0.122 RESID 415 (A): H 8.534 8.534 8.463 0.071 RESID 416 (S): N 115.855 115.855 113.918 1.937 RESID 416 (S): HA 4.449 4.449 4.384 0.065 RESID 416 (S): C 174.791 174.791 176.242 -1.451 RESID 416 (S): CA 57.839 57.839 60.451 -2.612 RESID 416 (S): CB 64.723 64.723 63.006 1.717 RESID 416 (S): H 8.196 8.196 8.247 -0.051 RESID 417 (S): N 117.712 117.712 118.854 -1.142 RESID 417 (S): HA 4.245 4.245 4.316 -0.071 RESID 417 (S): CA 60.659 60.659 61.393 -0.734 RESID 417 (S): CB 63.153 63.153 62.989 0.164 RESID 417 (S): H 8.733 8.733 7.699 1.034 RESID 418 (T): N 117.253 117.253 117.311 -0.058 RESID 418 (T): HA 3.832 3.832 4.270 -0.438 RESID 418 (T): CA 65.956 65.956 65.197 0.759 RESID 418 (T): CB 68.476 68.476 68.997 -0.521 RESID 418 (T): H 7.985 7.985 8.416 -0.431 RESID 419 (A): N 125.391 125.391 125.189 0.202 RESID 419 (A): HA 4.100 4.100 4.218 -0.118 RESID 419 (A): C 180.414 180.414 179.109 1.305 RESID 419 (A): CA 55.026 55.026 54.625 0.401 RESID 419 (A): CB 18.460 18.460 18.100 0.360 RESID 419 (A): H 7.799 7.799 7.410 0.389 RESID 420 (I): N 119.148 119.148 117.985 1.163 RESID 420 (I): HA 3.353 3.353 3.721 -0.368 RESID 420 (I): C 177.112 177.112 177.201 -0.089 RESID 420 (I): CA 65.961 65.961 62.120 3.841 RESID 420 (I): CB 37.564 37.564 36.096 1.468 RESID 420 (I): H 8.065 8.065 7.195 0.870 RESID 422 (A): N 117.860 117.860 119.748 -1.888 RESID 422 (A): HA 4.010 4.010 4.359 -0.349 RESID 422 (A): C 180.414 180.414 178.925 1.489 RESID 422 (A): CA 55.039 55.039 53.572 1.467 RESID 422 (A): CB 18.152 18.152 19.212 -1.060 RESID 422 (A): H 7.518 7.518 7.599 -0.081 RESID 423 (L): N 120.710 120.710 121.362 -0.652 RESID 423 (L): HA 4.090 4.090 4.008 0.082 RESID 423 (L): C 178.272 178.272 178.759 -0.487 RESID 423 (L): CA 57.842 57.842 57.875 -0.033 RESID 423 (L): CB 42.225 42.225 41.398 0.827 RESID 423 (L): H 7.638 7.638 7.605 0.033 RESID 424 (V): N 119.444 119.444 116.112 3.332 RESID 424 (V): HA 3.310 3.310 3.648 -0.338 RESID 424 (V): C 176.665 176.665 177.340 -0.675 RESID 424 (V): CA 68.149 68.149 65.923 2.226 RESID 424 (V): CB 31.571 31.571 31.222 0.349 RESID 424 (V): H 8.308 8.308 7.372 0.936 RESID 425 (K): N 117.138 117.138 118.692 -1.554 RESID 425 (K): HA 3.600 3.600 4.141 -0.541 RESID 425 (K): CA 60.356 60.356 58.620 1.736 RESID 425 (K): CB 32.834 32.834 32.457 0.377 RESID 425 (K): H 7.774 7.774 7.160 0.614 RESID 426 (K): N 118.718 118.718 120.561 -1.843 RESID 426 (K): HA 3.940 3.940 4.027 -0.087 RESID 426 (K): C 179.209 179.209 178.951 0.258 RESID 426 (K): CA 59.404 59.404 59.426 -0.022 RESID 426 (K): CB 33.143 33.143 32.289 0.854 RESID 426 (K): H 7.780 7.780 7.553 0.227 RESID 427 (L): N 120.081 120.081 116.143 3.938 RESID 427 (L): HA 3.930 3.930 4.199 -0.269 RESID 427 (L): C 179.700 179.700 178.402 1.298 RESID 427 (L): CA 57.994 57.994 56.498 1.496 RESID 427 (L): CB 41.907 41.907 41.120 0.787 RESID 427 (L): H 8.517 8.517 7.512 1.005 RESID 428 (I): N 118.014 118.014 117.262 0.752 RESID 428 (I): HA 3.598 3.598 3.989 -0.391 RESID 428 (I): C 178.540 178.540 177.624 0.916 RESID 428 (I): CA 65.640 65.640 62.816 2.824 RESID 428 (I): CB 37.853 37.853 38.239 -0.386 RESID 428 (I): H 7.848 7.848 7.800 0.048 RESID 429 (A): N 120.797 120.797 125.112 -4.315 RESID 429 (A): HA 4.065 4.065 4.018 0.047 RESID 429 (A): CA 54.722 54.722 54.904 -0.182 RESID 429 (A): CB 18.166 18.166 18.725 -0.559 RESID 429 (A): H 8.138 8.138 8.105 0.033 RESID 430 (A): N 117.269 117.269 119.292 -2.023 RESID 430 (A): HA 4.412 4.412 4.442 -0.030 RESID 430 (A): C 177.335 177.335 175.708 1.627 RESID 430 (A): CA 51.588 51.588 51.562 0.026 RESID 430 (A): CB 19.709 19.709 18.762 0.947 RESID 430 (A): H 7.017 7.017 7.739 -0.722 RESID 431 (E): N 120.710 120.710 118.890 1.820 RESID 431 (E): HA 4.200 4.200 4.589 -0.389 RESID 431 (E): C 174.791 174.791 174.240 0.551 RESID 431 (E): CA 55.648 55.648 55.397 0.251 RESID 431 (E): CB 29.409 29.409 34.023 -4.614 RESID 431 (E): H 7.406 7.406 7.645 -0.239 RESID 432 (N): N 121.962 121.962 119.946 2.016 RESID 432 (N): HA 4.795 4.795 5.020 -0.225 RESID 432 (N): C 175.460 175.460 174.232 1.228 RESID 432 (N): CA 50.348 50.348 51.041 -0.693 RESID 432 (N): CB 39.082 39.082 37.723 1.359 RESID 432 (N): H 8.847 8.847 8.593 0.254 RESID 433 (P): HA 4.260 4.260 4.409 -0.149 RESID 433 (P): CA 64.873 64.873 63.243 1.629 RESID 433 (P): CB 31.635 31.635 31.951 -0.316 RESID 434 (A): N 116.670 116.670 121.607 -4.937 RESID 434 (A): HA 4.320 4.320 4.246 0.074 RESID 434 (A): C 178.093 178.093 179.283 -1.190 RESID 434 (A): CA 52.857 52.857 54.252 -1.395 RESID 434 (A): CB 19.404 19.404 18.683 0.721 RESID 434 (A): H 7.772 7.772 7.834 -0.062 RESID 435 (K): N 118.105 118.105 118.954 -0.849 RESID 435 (K): HA 4.495 4.495 4.414 0.081 RESID 435 (K): C 171.712 171.712 175.036 -3.324 RESID 435 (K): CA 53.766 53.766 57.414 -3.648 RESID 435 (K): CB 33.741 33.741 31.292 2.449 RESID 435 (K): H 7.876 7.876 8.591 -0.715 RESID 436 (P): HA 3.980 3.980 4.357 -0.377 RESID 436 (P): C 176.665 176.665 175.507 1.158 RESID 436 (P): CA 63.156 63.156 63.353 -0.197 RESID 436 (P): CB 31.754 31.754 32.549 -0.795 RESID 437 (L): N 120.081 120.081 112.681 7.400 RESID 437 (L): HA 4.173 4.173 4.664 -0.491 RESID 437 (L): CA 54.732 54.732 55.077 -0.345 RESID 437 (L): CB 43.148 43.148 41.593 1.555 RESID 437 (L): H 8.475 8.475 7.923 0.552 RESID 438 (S): N 122.890 122.890 114.573 8.317 RESID 438 (S): HA 4.464 4.464 4.927 -0.463 RESID 438 (S): C 174.077 174.077 174.085 -0.008 RESID 438 (S): CA 57.232 57.232 57.365 -0.133 RESID 438 (S): CB 64.735 64.735 64.776 -0.041 RESID 438 (S): H 8.737 8.737 7.788 0.949 RESID 439 (D): N 122.516 122.516 120.553 1.963 RESID 439 (D): HA 4.519 4.519 4.828 -0.309 RESID 439 (D): C 179.923 179.923 177.748 2.175 RESID 439 (D): CA 58.233 58.233 54.064 4.169 RESID 439 (D): CB 38.783 38.783 41.182 -2.399 RESID 439 (D): H 9.080 9.080 8.364 0.716 RESID 441 (K): N 126.646 126.646 120.683 5.963 RESID 441 (K): HA 4.193 4.193 3.948 0.245 RESID 441 (K): C 178.986 178.986 178.151 0.835 RESID 441 (K): CA 58.472 58.472 59.385 -0.913 RESID 441 (K): CB 31.590 31.590 32.660 -1.070 RESID 441 (K): H 8.190 8.190 8.076 0.114 RESID 442 (L): N 119.597 119.597 111.062 8.535 RESID 442 (L): HA 3.932 3.932 4.427 -0.495 RESID 442 (L): C 178.049 178.049 178.148 -0.099 RESID 442 (L): CA 59.092 59.092 56.467 2.625 RESID 442 (L): CB 43.453 43.453 40.884 2.569 RESID 442 (L): H 8.736 8.736 7.927 0.809 RESID 443 (T): N 114.306 114.306 111.144 3.162 RESID 443 (T): HA 3.684 3.684 4.117 -0.433 RESID 443 (T): CA 68.464 68.464 65.245 3.219 RESID 443 (T): CB 67.736 67.736 68.919 -1.183 RESID 443 (T): H 7.872 7.872 7.828 0.044 RESID 444 (S): N 119.011 119.011 118.761 0.250 RESID 444 (S): HA 4.304 4.304 4.144 0.160 RESID 444 (S): CA 61.908 61.908 62.224 -0.316 RESID 444 (S): CB 63.000 63.000 62.979 0.021 RESID 444 (S): H 7.807 7.807 8.254 -0.447 RESID 445 (L): N 124.290 124.290 120.625 3.665 RESID 445 (L): HA 4.065 4.065 4.078 -0.013 RESID 445 (L): C 180.637 180.637 178.100 2.537 RESID 445 (L): CA 58.472 58.472 57.263 1.209 RESID 445 (L): CB 42.223 42.223 42.127 0.096 RESID 445 (L): H 8.691 8.691 7.774 0.917 RESID 446 (L): N 120.394 120.394 118.021 2.373 RESID 446 (L): HA 3.880 3.880 4.060 -0.180 RESID 446 (L): C 179.477 179.477 178.380 1.097 RESID 446 (L): CA 59.087 59.087 57.014 2.073 RESID 446 (L): CB 40.027 40.027 42.303 -2.276 RESID 446 (L): H 8.316 8.316 7.581 0.735 RESID 447 (S): N 117.100 117.100 114.387 2.713 RESID 447 (S): HA 4.150 4.150 4.429 -0.279 RESID 447 (S): CA 61.907 61.907 60.477 1.430 RESID 447 (S): CB 62.534 62.534 63.187 -0.652 RESID 447 (S): H 7.940 7.940 8.301 -0.361 RESID 448 (E): N 122.587 122.587 120.010 2.577 RESID 448 (E): HA 4.100 4.100 4.091 0.009 RESID 448 (E): C 177.602 177.602 177.574 0.028 RESID 448 (E): CA 59.096 59.096 58.753 0.343 RESID 448 (E): CB 29.679 29.679 29.149 0.530 RESID 448 (E): H 7.826 7.826 7.663 0.163 RESID 449 (Q): N 115.407 115.407 115.727 -0.320 RESID 449 (Q): HA 4.451 4.451 4.479 -0.028 RESID 449 (Q): C 175.460 175.460 177.180 -1.720 RESID 449 (Q): CA 55.032 55.032 55.940 -0.908 RESID 449 (Q): CB 28.962 28.962 30.552 -1.590 RESID 449 (Q): H 7.407 7.407 7.675 -0.268 RESID 450 (G): N 106.806 106.806 105.526 1.280 RESID 450 (G): C 173.586 173.586 174.456 -0.870 RESID 450 (G): CA 45.657 45.657 45.018 0.639 RESID 450 (G): H 7.827 7.827 7.536 0.291 RESID 451 (I): N 122.265 122.265 123.472 -1.207 RESID 451 (I): HA 4.050 4.050 4.075 -0.025 RESID 451 (I): CA 60.353 60.353 61.505 -1.152 RESID 451 (I): CB 38.475 38.475 38.241 0.234 RESID 451 (I): H 7.752 7.752 7.810 -0.058 RESID 452 (M): N 127.584 127.584 120.575 7.009 RESID 452 (M): HA 4.499 4.499 4.797 -0.298 RESID 452 (M): H 8.550 8.550 8.287 0.263 RESID 453 (V): N 121.175 121.175 118.259 2.916 RESID 453 (V): HA 4.520 4.520 4.301 0.219 RESID 453 (V): C 173.363 173.363 176.463 -3.100 RESID 453 (V): CA 59.408 59.408 62.371 -2.963 RESID 453 (V): CB 35.662 35.662 32.771 2.891 RESID 453 (V): H 8.273 8.273 7.572 0.701 RESID 454 (A): N 123.836 123.836 125.052 -1.216 RESID 454 (A): HA 4.450 4.450 4.014 0.436 RESID 454 (A): C 178.763 178.763 179.461 -0.698 RESID 454 (A): CA 51.289 51.289 54.822 -3.533 RESID 454 (A): CB 20.024 20.024 17.776 2.248 RESID 454 (A): H 8.095 8.095 8.272 -0.177 RESID 455 (R): N 124.309 124.309 119.457 4.852 RESID 455 (R): HA 4.100 4.100 4.033 0.067 RESID 455 (R): CA 60.025 60.025 59.142 0.883 RESID 455 (R): CB 29.712 29.712 29.904 -0.192 RESID 455 (R): H 8.908 8.908 8.314 0.594 RESID 456 (R): N 115.733 115.733 117.221 -1.488 RESID 456 (R): HA 4.090 4.090 4.356 -0.266 RESID 456 (R): C 178.049 178.049 178.493 -0.444 RESID 456 (R): CA 58.773 58.773 58.270 0.503 RESID 456 (R): CB 29.410 29.410 29.366 0.044 RESID 456 (R): H 8.606 8.606 7.785 0.821 RESID 457 (T): N 118.198 118.198 117.794 0.404 RESID 457 (T): HA 3.810 3.810 3.984 -0.174 RESID 457 (T): CA 65.672 65.672 67.264 -1.592 RESID 457 (T): CB 68.433 68.433 68.938 -0.505 RESID 457 (T): H 7.268 7.268 8.464 -1.196 RESID 458 (V): N 123.230 123.230 120.769 2.461 RESID 458 (V): HA 3.380 3.380 3.759 -0.379 RESID 458 (V): C 177.335 177.335 177.588 -0.253 RESID 458 (V): CA 68.463 68.463 66.027 2.436 RESID 458 (V): CB 30.993 30.993 31.118 -0.125 RESID 458 (V): H 7.755 7.755 8.024 -0.269 RESID 459 (A): N 121.126 121.126 118.633 2.493 RESID 459 (A): HA 3.900 3.900 4.027 -0.127 RESID 459 (A): CA 55.963 55.963 54.945 1.018 RESID 459 (A): CB 18.454 18.454 18.162 0.292 RESID 459 (A): H 8.138 8.138 7.797 0.341 RESID 460 (K): N 117.101 117.101 118.450 -1.349 RESID 460 (K): HA 4.020 4.020 4.269 -0.248 RESID 460 (K): C 180.637 180.637 179.049 1.588 RESID 460 (K): CA 59.393 59.393 58.227 1.166 RESID 460 (K): CB 31.892 31.892 32.502 -0.610 RESID 460 (K): H 7.395 7.395 7.729 -0.334 RESID 461 (Y): N 120.077 120.077 117.642 2.435 RESID 461 (Y): HA 4.380 4.380 4.413 -0.033 RESID 461 (Y): C 179.477 179.477 177.381 2.096 RESID 461 (Y): CA 61.281 61.281 60.517 0.764 RESID 461 (Y): CB 37.847 37.847 38.265 -0.418 RESID 461 (Y): H 8.377 8.377 8.253 0.124 RESID 462 (R): N 122.298 122.298 119.453 2.845 RESID 462 (R): HA 3.775 3.775 4.031 -0.256 RESID 462 (R): C 178.763 178.763 178.567 0.196 RESID 462 (R): CA 61.578 61.578 58.791 2.787 RESID 462 (R): CB 28.842 28.842 29.134 -0.292 RESID 462 (R): H 9.036 9.036 8.390 0.646 RESID 463 (E): N 119.258 119.258 120.576 -1.318 RESID 463 (E): HA 4.012 4.012 4.138 -0.126 RESID 463 (E): C 181.351 181.351 177.674 3.677 RESID 463 (E): CA 59.702 59.702 58.705 0.997 RESID 463 (E): CB 29.092 29.092 29.458 -0.366 RESID 463 (E): H 8.769 8.769 7.888 0.881 RESID 464 (S): N 117.990 117.990 113.916 4.074 RESID 464 (S): HA 4.380 4.380 4.645 -0.265 RESID 464 (S): CA 61.459 61.459 56.247 5.212 RESID 464 (S): CB 62.844 62.844 62.615 0.229 RESID 464 (S): H 8.369 8.369 7.857 0.512 RESID 465 (L): N 123.666 123.666 119.656 4.010 RESID 465 (L): HA 4.370 4.370 4.331 0.039 RESID 465 (L): CA 55.030 55.030 56.286 -1.256 RESID 465 (L): CB 43.782 43.782 42.243 1.539 RESID 465 (L): H 7.376 7.376 7.584 -0.208 RESID 466 (S): N 112.635 112.635 111.333 1.302 RESID 466 (S): HA 3.980 3.980 4.218 -0.238 RESID 466 (S): CA 59.069 59.069 58.663 0.406 RESID 466 (S): CB 61.339 61.339 62.881 -1.542 RESID 466 (S): H 8.172 8.172 8.470 -0.298 RESID 467 (I): N 120.858 120.858 117.141 3.717 RESID 467 (I): HA 4.490 4.490 4.817 -0.327 RESID 467 (I): C 174.523 174.523 173.858 0.665 RESID 467 (I): CA 58.472 58.472 58.286 0.186 RESID 467 (I): CB 40.000 40.000 39.296 0.704 RESID 467 (I): H 7.329 7.329 7.456 -0.127 RESID 468 (P): HA 4.620 4.620 4.740 -0.120 RESID 468 (P): CA 62.300 62.300 62.151 0.148 RESID 468 (P): CB 33.900 33.900 30.755 3.145 RESID 469 (P): HA 4.170 4.170 4.588 -0.418 RESID 469 (P): C 177.602 177.602 176.504 1.098 RESID 469 (P): CA 62.845 62.845 62.908 -0.063 RESID 469 (P): CB 32.111 32.111 32.992 -0.881 RESID 470 (S): N 116.953 116.953 114.381 2.572 RESID 470 (S): HA 3.480 3.480 4.426 -0.946 RESID 470 (S): CA 63.331 63.331 58.972 4.359 RESID 470 (S): CB 61.937 61.937 64.120 -2.183 RESID 470 (S): H 8.554 8.554 8.178 0.376 RESID 471 (N): N 117.565 117.565 119.007 -1.442 RESID 471 (N): HA 4.373 4.373 4.316 0.057 RESID 471 (N): CA 55.963 55.963 55.801 0.162 RESID 471 (N): CB 37.240 37.240 37.076 0.164 RESID 471 (N): H 8.454 8.454 8.601 -0.147 RESID 472 (Q): N 117.288 117.288 117.803 -0.515 RESID 472 (Q): HA 4.334 4.334 4.290 0.044 RESID 472 (Q): CA 56.604 56.604 56.200 0.404 RESID 472 (Q): CB 30.011 30.011 29.808 0.202 RESID 472 (Q): H 7.607 7.607 8.274 -0.667 RESID 473 (R): N 117.974 117.974 117.976 -0.002 RESID 473 (R): HA 4.310 4.310 3.982 0.328 RESID 473 (R): C 175.951 175.951 175.075 0.876 RESID 473 (R): CA 57.516 57.516 56.937 0.579 RESID 473 (R): CB 30.657 30.657 28.655 2.002 RESID 473 (R): H 7.555 7.555 7.836 -0.281 RESID 474 (K): N 119.507 119.507 117.903 1.604 RESID 474 (K): HA 4.200 4.200 4.384 -0.184 RESID 474 (K): CA 57.223 57.223 55.209 2.014 RESID 474 (K): CB 33.144 33.144 34.834 -1.690 RESID 474 (K): H 7.237 7.237 7.859 -0.622 RESID 475 (Q): N 123.134 123.134 120.548 2.586 RESID 475 (Q): HA 4.200 4.200 4.492 -0.292 RESID 475 (Q): CA 55.673 55.673 55.868 -0.195 RESID 475 (Q): CB 30.034 30.034 29.564 0.470 RESID 475 (Q): H 7.995 7.995 8.468 -0.473 RESID 476 (L): N 123.446 123.446 121.561 1.885 RESID 476 (L): HA 4.288 4.288 4.497 -0.209 RESID 476 (L): CA 55.235 55.235 54.489 0.746 RESID 476 (L): CB 42.233 42.233 44.207 -1.974 RESID 476 (L): H 8.228 8.228 8.319 -0.091 RESID 477 (V): N 120.197 120.197 119.366 0.831 RESID 477 (V): HA 4.050 4.050 4.492 -0.442 RESID 477 (V): CA 62.231 62.231 62.250 -0.019 RESID 477 (V): CB 32.855 32.855 32.602 0.253 RESID 477 (V): H 7.907 7.907 8.318 -0.411 RESID 478 (A): N 127.433 127.433 122.887 4.546 RESID 478 (A): HA 4.250 4.250 4.622 -0.372 RESID 478 (A): C 177.335 177.335 177.010 0.325 RESID 478 (A): CA 52.857 52.857 52.260 0.597 RESID 478 (A): CB 19.404 19.404 19.160 0.244 RESID 478 (A): H 8.300 8.300 7.690 0.610 RESID 479 (N): N 117.882 117.882 117.737 0.145 RESID 479 (N): CA 53.454 53.454 54.010 -0.556 RESID 479 (N): CB 39.117 39.117 39.226 -0.109 RESID 479 (N): H 8.347 8.347 8.654 -0.307 RESID 480 (S): N 116.158 116.158 116.699 -0.541 RESID 480 (S): HA 4.440 4.440 4.211 0.229 RESID 480 (S): C 174.523 174.523 176.130 -1.607 RESID 480 (S): CA 58.812 58.812 60.465 -1.653 RESID 480 (S): CB 64.086 64.086 63.029 1.057 RESID 480 (S): H 8.254 8.254 8.446 -0.192 RESID 481 (S): N 117.671 117.671 114.793 2.878 RESID 481 (S): HA 4.449 4.449 4.294 0.155 RESID 481 (S): H 8.269 8.269 8.068 0.201 RESID 483 (V): N 121.006 121.006 117.707 3.299 RESID 483 (V): HA 4.010 4.010 3.689 0.321 RESID 483 (V): C 176.130 176.130 175.810 0.320 RESID 483 (V): CA 63.131 63.131 65.170 -2.039 RESID 483 (V): CB 32.537 32.537 30.273 2.264 RESID 483 (V): H 8.000 8.000 7.827 0.173 RESID 484 (D): N 123.054 123.054 121.067 1.987 RESID 484 (D): HA 4.505 4.505 4.309 0.196 RESID 484 (D): CA 54.888 54.888 55.604 -0.716 RESID 484 (D): CB 41.269 41.269 39.868 1.401 RESID 484 (D): H 8.234 8.234 8.471 -0.237 RESID 485 (K): N 121.787 121.787 119.406 2.381 RESID 485 (K): HA 4.120 4.120 4.575 -0.455 RESID 485 (K): C 177.335 177.335 175.510 1.825 RESID 485 (K): CA 57.529 57.529 56.062 1.467 RESID 485 (K): CB 32.842 32.842 32.283 0.559 RESID 485 (K): H 8.158 8.158 8.394 -0.236 RESID 486 (L): N 121.787 121.787 124.829 -3.042 RESID 486 (L): HA 4.177 4.177 4.656 -0.479 RESID 486 (L): C 177.826 177.826 177.276 0.550 RESID 486 (L): CA 55.986 55.986 54.395 1.591 RESID 486 (L): CB 41.919 41.919 42.545 -0.626 RESID 486 (L): H 8.081 8.081 8.792 -0.711 RESID 487 (A): N 123.514 123.514 123.550 -0.036 RESID 487 (A): HA 4.134 4.134 4.221 -0.087 RESID 487 (A): C 178.540 178.540 179.038 -0.498 RESID 487 (A): CA 53.466 53.466 54.091 -0.625 RESID 487 (A): CB 18.807 18.807 18.556 0.251 RESID 487 (A): H 7.972 7.972 8.381 -0.409 RESID 488 (A): N 121.787 121.787 120.841 0.946 RESID 488 (A): H 8.004 8.004 8.337 -0.333 RESID 489 (A): N 121.702 121.702 119.079 2.623 RESID 489 (A): HA 4.171 4.171 4.317 -0.146 RESID 489 (A): H 7.923 7.923 7.533 0.390 RESID 490 (L): N 119.946 119.946 118.481 1.465 RESID 490 (L): HA 4.190 4.190 4.137 0.053 RESID 490 (L): CA 55.651 55.651 56.990 -1.339 RESID 490 (L): CB 42.513 42.513 42.382 0.131 RESID 490 (L): H 7.907 7.907 7.506 0.401 RESID 491 (E): N 120.394 120.394 115.946 4.448 RESID 491 (E): HA 4.177 4.177 4.490 -0.313 RESID 491 (E): CA 56.911 56.911 55.573 1.338 RESID 491 (E): CB 30.330 30.330 29.910 0.420 RESID 491 (E): H 8.034 8.034 7.714 0.320 RESID 492 (H): N 119.148 119.148 122.175 -3.027 RESID 492 (H): C 174.523 174.523 174.546 -0.023 RESID 492 (H): CA 56.283 56.283 55.066 1.218 RESID 492 (H): H 8.158 8.158 7.334 0.824 N HA C CA CB H RESID 416 (S): 1.937 0.065 -1.451 -2.612 1.717 -0.051 RESID 417 (S): -1.142 -0.071 ----- -0.734 0.164 1.034 RESID 418 (T): -0.058 -0.438 ----- 0.759 -0.521 -0.431 RESID 419 (A): 0.202 -0.118 1.305 0.401 0.360 0.389 RESID 420 (I): 1.163 -0.368 -0.089 3.841 1.468 0.870 RESID 422 (A): -1.888 -0.349 1.489 1.467 -1.060 -0.081 RESID 423 (L): -0.652 0.082 -0.487 -0.033 0.827 0.033 RESID 424 (V): 3.332 -0.338 -0.675 2.226 0.349 0.936 RESID 425 (K): -1.554 -0.541 ----- 1.736 0.377 0.614 RESID 426 (K): -1.843 -0.087 0.258 -0.022 0.854 0.227 RESID 427 (L): 3.938 -0.269 1.298 1.496 0.787 1.005 RESID 428 (I): 0.752 -0.391 0.916 2.824 -0.386 0.048 RESID 429 (A): -4.315 0.047 ----- -0.182 -0.559 0.033 RESID 430 (A): -2.023 -0.030 1.627 0.026 0.947 -0.722 RESID 431 (E): 1.820 -0.389 0.551 0.251 -4.614 -0.239 RESID 432 (N): 2.016 -0.225 1.228 -0.693 1.359 0.254 RESID 433 (P): ----- -0.149 ----- 1.629 -0.316 ----- RESID 434 (A): -4.937 0.074 -1.190 -1.395 0.721 -0.062 RESID 435 (K): -0.849 0.081 -3.324 -3.648 2.449 -0.715 RESID 436 (P): ----- -0.377 1.158 -0.197 -0.795 ----- RESID 437 (L): 7.400 -0.491 ----- -0.345 1.555 0.552 RESID 438 (S): 8.317 -0.463 -0.008 -0.133 -0.041 0.949 RESID 439 (D): 1.963 -0.309 2.175 4.169 -2.399 0.716 RESID 441 (K): 5.963 0.245 0.835 -0.913 -1.070 0.114 RESID 442 (L): 8.535 -0.495 -0.099 2.625 2.569 0.809 RESID 443 (T): 3.162 -0.433 ----- 3.219 -1.183 0.044 RESID 444 (S): 0.250 0.160 ----- -0.316 0.021 -0.447 RESID 445 (L): 3.665 -0.013 2.537 1.209 0.096 0.917 RESID 446 (L): 2.373 -0.180 1.097 2.073 -2.276 0.735 RESID 447 (S): 2.713 -0.279 ----- 1.430 -0.652 -0.361 RESID 448 (E): 2.577 0.009 0.028 0.343 0.530 0.163 RESID 449 (Q): -0.320 -0.028 -1.720 -0.908 -1.590 -0.268 RESID 450 (G): 1.280 ----- -0.870 0.639 ----- 0.291 RESID 451 (I): -1.207 -0.025 ----- -1.152 0.234 -0.058 RESID 452 (M): 7.009 -0.298 ----- ----- ----- 0.263 RESID 453 (V): 2.916 0.219 -3.100 -2.963 2.891 0.701 RESID 454 (A): -1.216 0.436 -0.698 -3.533 2.248 -0.177 RESID 455 (R): 4.852 0.067 ----- 0.883 -0.192 0.594 RESID 456 (R): -1.488 -0.266 -0.444 0.503 0.044 0.821 RESID 457 (T): 0.404 -0.174 ----- -1.592 -0.505 -1.196 RESID 458 (V): 2.461 -0.379 -0.253 2.436 -0.125 -0.269 RESID 459 (A): 2.493 -0.127 ----- 1.018 0.292 0.341 RESID 460 (K): -1.349 -0.248 1.588 1.166 -0.610 -0.334 RESID 461 (Y): 2.435 -0.033 2.096 0.764 -0.418 0.124 RESID 462 (R): 2.845 -0.256 0.196 2.787 -0.292 0.646 RESID 463 (E): -1.318 -0.126 3.677 0.997 -0.366 0.881 RESID 464 (S): 4.074 -0.265 ----- 5.212 0.229 0.512 RESID 465 (L): 4.010 0.039 ----- -1.256 1.539 -0.208 RESID 466 (S): 1.302 -0.238 ----- 0.406 -1.542 -0.298 RESID 467 (I): 3.717 -0.327 0.665 0.186 0.704 -0.127 RESID 468 (P): ----- -0.120 ----- 0.148 3.145 ----- RESID 469 (P): ----- -0.418 1.098 -0.063 -0.881 ----- RESID 470 (S): 2.572 -0.946 ----- 4.359 -2.183 0.376 RESID 471 (N): -1.442 0.057 ----- 0.162 0.164 -0.147 RESID 472 (Q): -0.515 0.044 ----- 0.404 0.202 -0.667 RESID 473 (R): -0.002 0.328 0.876 0.579 2.002 -0.281 RESID 474 (K): 1.604 -0.184 ----- 2.014 -1.690 -0.622 RESID 475 (Q): 2.586 -0.292 ----- -0.195 0.470 -0.473 RESID 476 (L): 1.885 -0.209 ----- 0.746 -1.974 -0.091 RESID 477 (V): 0.831 -0.442 ----- -0.019 0.253 -0.411 RESID 478 (A): 4.546 -0.372 0.325 0.597 0.244 0.610 RESID 479 (N): 0.145 ----- ----- -0.556 -0.109 -0.307 RESID 480 (S): -0.541 0.229 -1.607 -1.653 1.057 -0.192 RESID 481 (S): 2.878 0.155 ----- ----- ----- 0.201 RESID 483 (V): 3.299 0.321 0.320 -2.039 2.264 0.173 RESID 484 (D): 1.987 0.196 ----- -0.716 1.401 -0.237 RESID 485 (K): 2.381 -0.455 1.825 1.467 0.559 -0.236 RESID 486 (L): -3.042 -0.479 0.550 1.591 -0.626 -0.711 RESID 487 (A): -0.036 -0.087 -0.498 -0.625 0.251 -0.409 RESID 488 (A): 0.946 ----- ----- ----- ----- -0.333 RESID 489 (A): 2.623 -0.146 ----- ----- ----- 0.390 RESID 490 (L): 1.465 0.053 ----- -1.339 0.131 0.401 RESID 491 (E): 4.448 -0.313 ----- 1.338 0.420 0.320 RESID 492 (H): -3.027 ----- -0.023 1.218 ----- 0.824 DATA CS_STAT_INFO N RMS: 3.085 ppm Count: 71 Average Difference: -1.474 +/- 2.729 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 73 Average Difference: 0.151 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 1.408 ppm Count: 43 Average Difference: -0.284 +/- 1.395 ppm DATA CS_STAT_INFO CA RMS: 1.776 ppm Count: 71 Average Difference: -0.451 +/- 1.730 ppm DATA CS_STAT_INFO CB RMS: 1.331 ppm Count: 69 Average Difference: -0.131 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 71 Average Difference: -0.110 +/- 0.508 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 124.024 2.455 RESID 415 (A): HA 4.280 4.280 4.364 -0.084 RESID 415 (A): C 176.888 176.888 178.464 -1.576 RESID 415 (A): CA 52.211 52.211 53.386 -1.175 RESID 415 (A): CB 19.095 19.095 19.114 -0.019 RESID 415 (A): H 8.534 8.534 8.373 0.161 RESID 416 (S): N 115.855 115.855 114.454 1.401 RESID 416 (S): HA 4.449 4.449 4.350 0.099 RESID 416 (S): C 174.791 174.791 176.304 -1.513 RESID 416 (S): CA 57.839 57.839 60.343 -2.504 RESID 416 (S): CB 64.723 64.723 62.986 1.737 RESID 416 (S): H 8.196 8.196 8.287 -0.091 RESID 417 (S): N 117.712 117.712 117.455 0.257 RESID 417 (S): HA 4.245 4.245 4.242 0.003 RESID 417 (S): CA 60.659 60.659 61.517 -0.858 RESID 417 (S): CB 63.153 63.153 62.982 0.171 RESID 417 (S): H 8.733 8.733 7.804 0.929 RESID 418 (T): N 117.253 117.253 117.199 0.054 RESID 418 (T): HA 3.832 3.832 4.293 -0.461 RESID 418 (T): CA 65.956 65.956 65.361 0.595 RESID 418 (T): CB 68.476 68.476 68.838 -0.363 RESID 418 (T): H 7.985 7.985 7.640 0.345 RESID 419 (A): N 125.391 125.391 125.253 0.138 RESID 419 (A): HA 4.100 4.100 4.202 -0.102 RESID 419 (A): C 180.414 180.414 179.071 1.343 RESID 419 (A): CA 55.026 55.026 54.557 0.469 RESID 419 (A): CB 18.460 18.460 18.121 0.339 RESID 419 (A): H 7.799 7.799 7.343 0.456 RESID 420 (I): N 119.148 119.148 117.758 1.390 RESID 420 (I): HA 3.353 3.353 3.842 -0.489 RESID 420 (I): C 177.112 177.112 176.987 0.125 RESID 420 (I): CA 65.961 65.961 61.374 4.587 RESID 420 (I): CB 37.564 37.564 36.123 1.441 RESID 420 (I): H 8.065 8.065 7.742 0.323 RESID 422 (A): N 117.860 117.860 120.550 -2.690 RESID 422 (A): HA 4.010 4.010 4.294 -0.284 RESID 422 (A): C 180.414 180.414 179.330 1.084 RESID 422 (A): CA 55.039 55.039 54.110 0.929 RESID 422 (A): CB 18.152 18.152 18.710 -0.558 RESID 422 (A): H 7.518 7.518 7.583 -0.065 RESID 423 (L): N 120.710 120.710 120.421 0.289 RESID 423 (L): HA 4.090 4.090 4.077 0.013 RESID 423 (L): C 178.272 178.272 179.096 -0.824 RESID 423 (L): CA 57.842 57.842 57.833 0.009 RESID 423 (L): CB 42.225 42.225 41.288 0.937 RESID 423 (L): H 7.638 7.638 7.234 0.404 RESID 424 (V): N 119.444 119.444 116.260 3.184 RESID 424 (V): HA 3.310 3.310 3.735 -0.425 RESID 424 (V): C 176.665 176.665 177.255 -0.590 RESID 424 (V): CA 68.149 68.149 64.705 3.444 RESID 424 (V): CB 31.571 31.571 30.848 0.723 RESID 424 (V): H 8.308 8.308 7.763 0.545 RESID 425 (K): N 117.138 117.138 119.085 -1.947 RESID 425 (K): HA 3.600 3.600 4.190 -0.590 RESID 425 (K): CA 60.356 60.356 58.322 2.034 RESID 425 (K): CB 32.834 32.834 32.397 0.437 RESID 425 (K): H 7.774 7.774 7.144 0.630 RESID 426 (K): N 118.718 118.718 119.975 -1.257 RESID 426 (K): HA 3.940 3.940 4.038 -0.098 RESID 426 (K): C 179.209 179.209 179.385 -0.176 RESID 426 (K): CA 59.404 59.404 59.313 0.091 RESID 426 (K): CB 33.143 33.143 32.018 1.125 RESID 426 (K): H 7.780 7.780 7.710 0.070 RESID 427 (L): N 120.081 120.081 117.158 2.923 RESID 427 (L): HA 3.930 3.930 4.040 -0.110 RESID 427 (L): C 179.700 179.700 178.205 1.495 RESID 427 (L): CA 57.994 57.994 57.453 0.541 RESID 427 (L): CB 41.907 41.907 41.677 0.230 RESID 427 (L): H 8.517 8.517 7.491 1.026 RESID 428 (I): N 118.014 118.014 114.926 3.088 RESID 428 (I): HA 3.598 3.598 4.206 -0.608 RESID 428 (I): C 178.540 178.540 177.675 0.865 RESID 428 (I): CA 65.640 65.640 61.753 3.887 RESID 428 (I): CB 37.853 37.853 39.408 -1.555 RESID 428 (I): H 7.848 7.848 7.843 0.005 RESID 429 (A): N 120.797 120.797 123.673 -2.876 RESID 429 (A): HA 4.065 4.065 4.060 0.005 RESID 429 (A): CA 54.722 54.722 54.469 0.253 RESID 429 (A): CB 18.166 18.166 18.704 -0.538 RESID 429 (A): H 8.138 8.138 8.201 -0.063 RESID 430 (A): N 117.269 117.269 120.687 -3.418 RESID 430 (A): HA 4.412 4.412 4.464 -0.052 RESID 430 (A): C 177.335 177.335 176.902 0.433 RESID 430 (A): CA 51.588 51.588 51.956 -0.368 RESID 430 (A): CB 19.709 19.709 18.767 0.942 RESID 430 (A): H 7.017 7.017 7.527 -0.510 RESID 431 (E): N 120.710 120.710 118.532 2.178 RESID 431 (E): HA 4.200 4.200 4.544 -0.344 RESID 431 (E): C 174.791 174.791 174.334 0.457 RESID 431 (E): CA 55.648 55.648 55.180 0.468 RESID 431 (E): CB 29.409 29.409 31.982 -2.572 RESID 431 (E): H 7.406 7.406 7.779 -0.373 RESID 432 (N): N 121.962 121.962 119.289 2.673 RESID 432 (N): HA 4.795 4.795 5.023 -0.228 RESID 432 (N): C 175.460 175.460 174.377 1.083 RESID 432 (N): CA 50.348 50.348 50.514 -0.167 RESID 432 (N): CB 39.082 39.082 39.028 0.054 RESID 432 (N): H 8.847 8.847 8.601 0.246 RESID 433 (P): HA 4.260 4.260 4.393 -0.133 RESID 433 (P): CA 64.873 64.873 63.679 1.194 RESID 433 (P): CB 31.635 31.635 31.835 -0.200 RESID 434 (A): N 116.670 116.670 123.259 -6.589 RESID 434 (A): HA 4.320 4.320 4.085 0.235 RESID 434 (A): C 178.093 178.093 178.462 -0.369 RESID 434 (A): CA 52.857 52.857 54.486 -1.629 RESID 434 (A): CB 19.404 19.404 18.076 1.328 RESID 434 (A): H 7.772 7.772 8.150 -0.378 RESID 435 (K): N 118.105 118.105 118.616 -0.511 RESID 435 (K): HA 4.495 4.495 4.380 0.115 RESID 435 (K): C 171.712 171.712 175.145 -3.433 RESID 435 (K): CA 53.766 53.766 57.417 -3.651 RESID 435 (K): CB 33.741 33.741 31.224 2.517 RESID 435 (K): H 7.876 7.876 8.455 -0.579 RESID 436 (P): HA 3.980 3.980 4.385 -0.405 RESID 436 (P): C 176.665 176.665 175.474 1.191 RESID 436 (P): CA 63.156 63.156 63.130 0.026 RESID 436 (P): CB 31.754 31.754 32.430 -0.676 RESID 437 (L): N 120.081 120.081 113.054 7.027 RESID 437 (L): HA 4.173 4.173 4.724 -0.551 RESID 437 (L): CA 54.732 54.732 54.656 0.076 RESID 437 (L): CB 43.148 43.148 41.676 1.472 RESID 437 (L): H 8.475 8.475 8.081 0.394 RESID 438 (S): N 122.890 122.890 114.555 8.335 RESID 438 (S): HA 4.464 4.464 4.734 -0.270 RESID 438 (S): C 174.077 174.077 174.400 -0.323 RESID 438 (S): CA 57.232 57.232 56.634 0.598 RESID 438 (S): CB 64.735 64.735 64.928 -0.193 RESID 438 (S): H 8.737 8.737 7.668 1.069 RESID 439 (D): N 122.516 122.516 120.840 1.676 RESID 439 (D): HA 4.519 4.519 4.807 -0.288 RESID 439 (D): C 179.923 179.923 176.879 3.044 RESID 439 (D): CA 58.233 58.233 54.458 3.775 RESID 439 (D): CB 38.783 38.783 41.028 -2.245 RESID 439 (D): H 9.080 9.080 8.698 0.382 RESID 441 (K): N 126.646 126.646 120.632 6.014 RESID 441 (K): HA 4.193 4.193 4.226 -0.033 RESID 441 (K): C 178.986 178.986 177.933 1.053 RESID 441 (K): CA 58.472 58.472 58.277 0.195 RESID 441 (K): CB 31.590 31.590 32.269 -0.679 RESID 441 (K): H 8.190 8.190 7.938 0.252 RESID 442 (L): N 119.597 119.597 117.404 2.193 RESID 442 (L): HA 3.932 3.932 4.309 -0.377 RESID 442 (L): C 178.049 178.049 178.129 -0.080 RESID 442 (L): CA 59.092 59.092 57.977 1.115 RESID 442 (L): CB 43.453 43.453 41.580 1.873 RESID 442 (L): H 8.736 8.736 7.692 1.044 RESID 443 (T): N 114.306 114.306 110.120 4.186 RESID 443 (T): HA 3.684 3.684 4.307 -0.623 RESID 443 (T): CA 68.464 68.464 63.099 5.365 RESID 443 (T): CB 67.736 67.736 68.911 -1.175 RESID 443 (T): H 7.872 7.872 7.746 0.126 RESID 444 (S): N 119.011 119.011 118.327 0.684 RESID 444 (S): HA 4.304 4.304 4.177 0.127 RESID 444 (S): CA 61.908 61.908 61.623 0.285 RESID 444 (S): CB 63.000 63.000 62.891 0.109 RESID 444 (S): H 7.807 7.807 7.301 0.506 RESID 445 (L): N 124.290 124.290 121.783 2.507 RESID 445 (L): HA 4.065 4.065 4.063 0.002 RESID 445 (L): C 180.637 180.637 178.998 1.639 RESID 445 (L): CA 58.472 58.472 57.553 0.919 RESID 445 (L): CB 42.223 42.223 42.130 0.093 RESID 445 (L): H 8.691 8.691 7.512 1.179 RESID 446 (L): N 120.394 120.394 117.813 2.581 RESID 446 (L): HA 3.880 3.880 4.013 -0.133 RESID 446 (L): C 179.477 179.477 177.989 1.488 RESID 446 (L): CA 59.087 59.087 57.116 1.971 RESID 446 (L): CB 40.027 40.027 41.898 -1.871 RESID 446 (L): H 8.316 8.316 7.888 0.428 RESID 447 (S): N 117.100 117.100 112.931 4.169 RESID 447 (S): HA 4.150 4.150 4.474 -0.324 RESID 447 (S): CA 61.907 61.907 59.648 2.259 RESID 447 (S): CB 62.534 62.534 62.969 -0.435 RESID 447 (S): H 7.940 7.940 7.610 0.330 RESID 448 (E): N 122.587 122.587 119.888 2.699 RESID 448 (E): HA 4.100 4.100 4.106 -0.006 RESID 448 (E): C 177.602 177.602 177.380 0.222 RESID 448 (E): CA 59.096 59.096 58.691 0.406 RESID 448 (E): CB 29.679 29.679 29.323 0.356 RESID 448 (E): H 7.826 7.826 7.626 0.200 RESID 449 (Q): N 115.407 115.407 115.937 -0.530 RESID 449 (Q): HA 4.451 4.451 4.476 -0.025 RESID 449 (Q): C 175.460 175.460 177.203 -1.743 RESID 449 (Q): CA 55.032 55.032 55.977 -0.945 RESID 449 (Q): CB 28.962 28.962 30.579 -1.617 RESID 449 (Q): H 7.407 7.407 7.680 -0.273 RESID 450 (G): N 106.806 106.806 105.350 1.456 RESID 450 (G): C 173.586 173.586 174.325 -0.739 RESID 450 (G): CA 45.657 45.657 45.086 0.572 RESID 450 (G): H 7.827 7.827 7.601 0.226 RESID 451 (I): N 122.265 122.265 123.606 -1.341 RESID 451 (I): HA 4.050 4.050 4.145 -0.095 RESID 451 (I): CA 60.353 60.353 61.207 -0.854 RESID 451 (I): CB 38.475 38.475 38.320 0.155 RESID 451 (I): H 7.752 7.752 7.912 -0.160 RESID 452 (M): N 127.584 127.584 120.863 6.721 RESID 452 (M): HA 4.499 4.499 4.798 -0.299 RESID 452 (M): H 8.550 8.550 8.393 0.157 RESID 453 (V): N 121.175 121.175 118.435 2.740 RESID 453 (V): HA 4.520 4.520 4.411 0.109 RESID 453 (V): C 173.363 173.363 176.268 -2.905 RESID 453 (V): CA 59.408 59.408 62.744 -3.336 RESID 453 (V): CB 35.662 35.662 32.440 3.222 RESID 453 (V): H 8.273 8.273 8.100 0.173 RESID 454 (A): N 123.836 123.836 124.617 -0.781 RESID 454 (A): HA 4.450 4.450 3.980 0.470 RESID 454 (A): C 178.763 178.763 179.475 -0.712 RESID 454 (A): CA 51.289 51.289 55.127 -3.838 RESID 454 (A): CB 20.024 20.024 18.168 1.856 RESID 454 (A): H 8.095 8.095 8.593 -0.498 RESID 455 (R): N 124.309 124.309 118.783 5.526 RESID 455 (R): HA 4.100 4.100 3.973 0.127 RESID 455 (R): CA 60.025 60.025 59.783 0.242 RESID 455 (R): CB 29.712 29.712 30.148 -0.436 RESID 455 (R): H 8.908 8.908 7.915 0.993 RESID 456 (R): N 115.733 115.733 117.357 -1.624 RESID 456 (R): HA 4.090 4.090 4.368 -0.278 RESID 456 (R): C 178.049 178.049 178.551 -0.502 RESID 456 (R): CA 58.773 58.773 58.417 0.356 RESID 456 (R): CB 29.410 29.410 29.197 0.213 RESID 456 (R): H 8.606 8.606 7.815 0.791 RESID 457 (T): N 118.198 118.198 117.184 1.014 RESID 457 (T): HA 3.810 3.810 4.085 -0.275 RESID 457 (T): CA 65.672 65.672 66.705 -1.033 RESID 457 (T): CB 68.433 68.433 68.715 -0.282 RESID 457 (T): H 7.268 7.268 8.524 -1.256 RESID 458 (V): N 123.230 123.230 119.880 3.350 RESID 458 (V): HA 3.380 3.380 3.982 -0.602 RESID 458 (V): C 177.335 177.335 177.139 0.196 RESID 458 (V): CA 68.463 68.463 65.321 3.142 RESID 458 (V): CB 30.993 30.993 31.505 -0.512 RESID 458 (V): H 7.755 7.755 7.752 0.003 RESID 459 (A): N 121.126 121.126 123.167 -2.041 RESID 459 (A): HA 3.900 3.900 3.930 -0.030 RESID 459 (A): CA 55.963 55.963 55.313 0.650 RESID 459 (A): CB 18.454 18.454 17.984 0.470 RESID 459 (A): H 8.138 8.138 7.739 0.399 RESID 460 (K): N 117.101 117.101 117.614 -0.513 RESID 460 (K): HA 4.020 4.020 4.057 -0.037 RESID 460 (K): C 180.637 180.637 178.717 1.920 RESID 460 (K): CA 59.393 59.393 59.071 0.322 RESID 460 (K): CB 31.892 31.892 32.492 -0.600 RESID 460 (K): H 7.395 7.395 7.624 -0.229 RESID 461 (Y): N 120.077 120.077 117.772 2.305 RESID 461 (Y): HA 4.380 4.380 4.375 0.005 RESID 461 (Y): C 179.477 179.477 178.203 1.274 RESID 461 (Y): CA 61.281 61.281 61.204 0.077 RESID 461 (Y): CB 37.847 37.847 38.723 -0.876 RESID 461 (Y): H 8.377 8.377 7.900 0.477 RESID 462 (R): N 122.298 122.298 120.546 1.752 RESID 462 (R): HA 3.775 3.775 3.992 -0.217 RESID 462 (R): C 178.763 178.763 178.549 0.214 RESID 462 (R): CA 61.578 61.578 58.644 2.934 RESID 462 (R): CB 28.842 28.842 29.565 -0.723 RESID 462 (R): H 9.036 9.036 8.534 0.502 RESID 463 (E): N 119.258 119.258 117.362 1.896 RESID 463 (E): HA 4.012 4.012 4.065 -0.053 RESID 463 (E): C 181.351 181.351 177.066 4.285 RESID 463 (E): CA 59.702 59.702 58.364 1.338 RESID 463 (E): CB 29.092 29.092 29.949 -0.857 RESID 463 (E): H 8.769 8.769 7.783 0.986 RESID 464 (S): N 117.990 117.990 112.531 5.459 RESID 464 (S): HA 4.380 4.380 4.662 -0.282 RESID 464 (S): CA 61.459 61.459 57.622 3.837 RESID 464 (S): CB 62.844 62.844 64.063 -1.219 RESID 464 (S): H 8.369 8.369 7.854 0.515 RESID 465 (L): N 123.666 123.666 122.615 1.051 RESID 465 (L): HA 4.370 4.370 4.605 -0.235 RESID 465 (L): CA 55.030 55.030 56.820 -1.790 RESID 465 (L): CB 43.782 43.782 43.356 0.426 RESID 465 (L): H 7.376 7.376 8.662 -1.286 RESID 466 (S): N 112.635 112.635 112.692 -0.057 RESID 466 (S): HA 3.980 3.980 4.338 -0.358 RESID 466 (S): CA 59.069 59.069 58.484 0.585 RESID 466 (S): CB 61.339 61.339 62.954 -1.615 RESID 466 (S): H 8.172 8.172 8.244 -0.072 RESID 467 (I): N 120.858 120.858 124.020 -3.162 RESID 467 (I): HA 4.490 4.490 4.647 -0.157 RESID 467 (I): C 174.523 174.523 173.816 0.707 RESID 467 (I): CA 58.472 58.472 58.060 0.412 RESID 467 (I): CB 40.000 40.000 37.317 2.683 RESID 467 (I): H 7.329 7.329 7.752 -0.423 RESID 468 (P): HA 4.620 4.620 4.772 -0.152 RESID 468 (P): CA 62.300 62.300 61.577 0.723 RESID 468 (P): CB 33.900 33.900 31.120 2.780 RESID 469 (P): HA 4.170 4.170 4.517 -0.347 RESID 469 (P): C 177.602 177.602 175.900 1.702 RESID 469 (P): CA 62.845 62.845 62.889 -0.044 RESID 469 (P): CB 32.111 32.111 32.573 -0.462 RESID 470 (S): N 116.953 116.953 113.517 3.436 RESID 470 (S): HA 3.480 3.480 4.385 -0.905 RESID 470 (S): CA 63.331 63.331 58.464 4.867 RESID 470 (S): CB 61.937 61.937 64.386 -2.449 RESID 470 (S): H 8.554 8.554 8.072 0.482 RESID 471 (N): N 117.565 117.565 118.716 -1.151 RESID 471 (N): HA 4.373 4.373 4.378 -0.005 RESID 471 (N): CA 55.963 55.963 55.756 0.207 RESID 471 (N): CB 37.240 37.240 37.100 0.140 RESID 471 (N): H 8.454 8.454 8.626 -0.172 RESID 472 (Q): N 117.288 117.288 120.508 -3.220 RESID 472 (Q): HA 4.334 4.334 4.366 -0.032 RESID 472 (Q): CA 56.604 56.604 56.458 0.146 RESID 472 (Q): CB 30.011 30.011 29.878 0.133 RESID 472 (Q): H 7.607 7.607 8.203 -0.596 RESID 473 (R): N 117.974 117.974 119.072 -1.098 RESID 473 (R): HA 4.310 4.310 4.020 0.290 RESID 473 (R): C 175.951 175.951 174.716 1.235 RESID 473 (R): CA 57.516 57.516 56.871 0.645 RESID 473 (R): CB 30.657 30.657 28.997 1.660 RESID 473 (R): H 7.555 7.555 7.991 -0.436 RESID 474 (K): N 119.507 119.507 117.393 2.114 RESID 474 (K): HA 4.200 4.200 4.446 -0.246 RESID 474 (K): CA 57.223 57.223 55.362 1.861 RESID 474 (K): CB 33.144 33.144 34.345 -1.201 RESID 474 (K): H 7.237 7.237 7.879 -0.642 RESID 475 (Q): N 123.134 123.134 119.758 3.376 RESID 475 (Q): HA 4.200 4.200 4.403 -0.203 RESID 475 (Q): CA 55.673 55.673 56.841 -1.168 RESID 475 (Q): CB 30.034 30.034 29.136 0.898 RESID 475 (Q): H 7.995 7.995 8.608 -0.613 RESID 476 (L): N 123.446 123.446 124.314 -0.868 RESID 476 (L): HA 4.288 4.288 4.416 -0.128 RESID 476 (L): CA 55.235 55.235 54.926 0.309 RESID 476 (L): CB 42.233 42.233 41.131 1.102 RESID 476 (L): H 8.228 8.228 8.054 0.174 RESID 477 (V): N 120.197 120.197 113.877 6.320 RESID 477 (V): HA 4.050 4.050 4.405 -0.355 RESID 477 (V): CA 62.231 62.231 60.278 1.953 RESID 477 (V): CB 32.855 32.855 34.518 -1.663 RESID 477 (V): H 7.907 7.907 7.717 0.190 RESID 478 (A): N 127.433 127.433 126.614 0.819 RESID 478 (A): HA 4.250 4.250 4.390 -0.140 RESID 478 (A): C 177.335 177.335 177.192 0.143 RESID 478 (A): CA 52.857 52.857 53.093 -0.236 RESID 478 (A): CB 19.404 19.404 20.014 -0.610 RESID 478 (A): H 8.300 8.300 8.553 -0.253 RESID 479 (N): N 117.882 117.882 117.677 0.205 RESID 479 (N): CA 53.454 53.454 54.985 -1.531 RESID 479 (N): CB 39.117 39.117 38.816 0.301 RESID 479 (N): H 8.347 8.347 8.650 -0.303 RESID 480 (S): N 116.158 116.158 115.059 1.099 RESID 480 (S): HA 4.440 4.440 4.285 0.155 RESID 480 (S): C 174.523 174.523 175.469 -0.946 RESID 480 (S): CA 58.812 58.812 60.673 -1.861 RESID 480 (S): CB 64.086 64.086 63.041 1.045 RESID 480 (S): H 8.254 8.254 8.389 -0.135 RESID 481 (S): N 117.671 117.671 116.234 1.437 RESID 481 (S): HA 4.449 4.449 4.226 0.223 RESID 481 (S): H 8.269 8.269 8.194 0.075 RESID 483 (V): N 121.006 121.006 126.024 -5.018 RESID 483 (V): HA 4.010 4.010 3.791 0.219 RESID 483 (V): C 176.130 176.130 174.289 1.841 RESID 483 (V): CA 63.131 63.131 63.871 -0.740 RESID 483 (V): CB 32.537 32.537 31.692 0.845 RESID 483 (V): H 8.000 8.000 8.251 -0.251 RESID 484 (D): N 123.054 123.054 122.850 0.204 RESID 484 (D): HA 4.505 4.505 4.297 0.208 RESID 484 (D): CA 54.888 54.888 55.352 -0.464 RESID 484 (D): CB 41.269 41.269 40.578 0.691 RESID 484 (D): H 8.234 8.234 8.622 -0.388 RESID 485 (K): N 121.787 121.787 121.584 0.203 RESID 485 (K): HA 4.120 4.120 4.487 -0.367 RESID 485 (K): C 177.335 177.335 175.470 1.865 RESID 485 (K): CA 57.529 57.529 55.494 2.035 RESID 485 (K): CB 32.842 32.842 31.505 1.337 RESID 485 (K): H 8.158 8.158 8.196 -0.038 RESID 486 (L): N 121.787 121.787 119.757 2.030 RESID 486 (L): HA 4.177 4.177 4.514 -0.337 RESID 486 (L): C 177.826 177.826 176.999 0.827 RESID 486 (L): CA 55.986 55.986 54.698 1.288 RESID 486 (L): CB 41.919 41.919 43.015 -1.096 RESID 486 (L): H 8.081 8.081 7.729 0.352 RESID 487 (A): N 123.514 123.514 122.790 0.724 RESID 487 (A): HA 4.134 4.134 4.185 -0.051 RESID 487 (A): C 178.540 178.540 178.998 -0.458 RESID 487 (A): CA 53.466 53.466 54.358 -0.892 RESID 487 (A): CB 18.807 18.807 18.425 0.381 RESID 487 (A): H 7.972 7.972 8.271 -0.299 RESID 488 (A): N 121.787 121.787 122.167 -0.380 RESID 488 (A): H 8.004 8.004 8.368 -0.364 RESID 489 (A): N 121.702 121.702 120.807 0.895 RESID 489 (A): HA 4.171 4.171 4.089 0.082 RESID 489 (A): H 7.923 7.923 8.155 -0.232 RESID 490 (L): N 119.946 119.946 116.344 3.602 RESID 490 (L): HA 4.190 4.190 4.194 -0.004 RESID 490 (L): CA 55.651 55.651 56.392 -0.741 RESID 490 (L): CB 42.513 42.513 41.943 0.570 RESID 490 (L): H 7.907 7.907 7.899 0.008 RESID 491 (E): N 120.394 120.394 117.415 2.979 RESID 491 (E): HA 4.177 4.177 4.142 0.035 RESID 491 (E): CA 56.911 56.911 58.198 -1.287 RESID 491 (E): CB 30.330 30.330 30.589 -0.259 RESID 491 (E): H 8.034 8.034 7.645 0.389 RESID 492 (H): N 119.148 119.148 112.627 6.521 RESID 492 (H): C 174.523 174.523 172.677 1.846 RESID 492 (H): CA 56.283 56.283 55.729 0.554 RESID 492 (H): H 8.158 8.158 8.221 -0.063 N HA C CA CB H RESID 416 (S): 1.401 0.099 -1.513 -2.504 1.737 -0.091 RESID 417 (S): 0.257 0.003 ----- -0.858 0.171 0.929 RESID 418 (T): 0.054 -0.461 ----- 0.595 -0.363 0.345 RESID 419 (A): 0.138 -0.102 1.343 0.469 0.339 0.456 RESID 420 (I): 1.390 -0.489 0.125 4.587 1.441 0.323 RESID 422 (A): -2.690 -0.284 1.084 0.929 -0.558 -0.065 RESID 423 (L): 0.289 0.013 -0.824 0.009 0.937 0.404 RESID 424 (V): 3.184 -0.425 -0.590 3.444 0.723 0.545 RESID 425 (K): -1.947 -0.590 ----- 2.034 0.437 0.630 RESID 426 (K): -1.257 -0.098 -0.176 0.091 1.125 0.070 RESID 427 (L): 2.923 -0.110 1.495 0.541 0.230 1.026 RESID 428 (I): 3.088 -0.608 0.865 3.887 -1.555 0.005 RESID 429 (A): -2.876 0.005 ----- 0.253 -0.538 -0.063 RESID 430 (A): -3.418 -0.052 0.433 -0.368 0.942 -0.510 RESID 431 (E): 2.178 -0.344 0.457 0.468 -2.572 -0.373 RESID 432 (N): 2.673 -0.228 1.083 -0.167 0.054 0.246 RESID 433 (P): ----- -0.133 ----- 1.194 -0.200 ----- RESID 434 (A): -6.589 0.235 -0.369 -1.629 1.328 -0.378 RESID 435 (K): -0.511 0.115 -3.433 -3.651 2.517 -0.579 RESID 436 (P): ----- -0.405 1.191 0.026 -0.676 ----- RESID 437 (L): 7.027 -0.551 ----- 0.076 1.472 0.394 RESID 438 (S): 8.335 -0.270 -0.323 0.598 -0.193 1.069 RESID 439 (D): 1.676 -0.288 3.044 3.775 -2.245 0.382 RESID 441 (K): 6.014 -0.033 1.053 0.195 -0.679 0.252 RESID 442 (L): 2.193 -0.377 -0.080 1.115 1.873 1.044 RESID 443 (T): 4.186 -0.623 ----- 5.365 -1.175 0.126 RESID 444 (S): 0.684 0.127 ----- 0.285 0.109 0.506 RESID 445 (L): 2.507 0.002 1.639 0.919 0.093 1.179 RESID 446 (L): 2.581 -0.133 1.488 1.971 -1.871 0.428 RESID 447 (S): 4.169 -0.324 ----- 2.259 -0.435 0.330 RESID 448 (E): 2.699 -0.006 0.222 0.406 0.356 0.200 RESID 449 (Q): -0.530 -0.025 -1.743 -0.945 -1.617 -0.273 RESID 450 (G): 1.456 ----- -0.739 0.572 ----- 0.226 RESID 451 (I): -1.341 -0.095 ----- -0.854 0.155 -0.160 RESID 452 (M): 6.721 -0.299 ----- ----- ----- 0.157 RESID 453 (V): 2.740 0.109 -2.905 -3.336 3.222 0.173 RESID 454 (A): -0.781 0.470 -0.712 -3.838 1.856 -0.498 RESID 455 (R): 5.526 0.127 ----- 0.242 -0.436 0.993 RESID 456 (R): -1.624 -0.278 -0.502 0.356 0.213 0.791 RESID 457 (T): 1.014 -0.275 ----- -1.033 -0.282 -1.256 RESID 458 (V): 3.350 -0.602 0.196 3.142 -0.512 0.003 RESID 459 (A): -2.041 -0.030 ----- 0.650 0.470 0.399 RESID 460 (K): -0.513 -0.037 1.920 0.322 -0.600 -0.229 RESID 461 (Y): 2.305 0.005 1.274 0.077 -0.876 0.477 RESID 462 (R): 1.752 -0.217 0.214 2.934 -0.723 0.502 RESID 463 (E): 1.896 -0.053 4.285 1.338 -0.857 0.986 RESID 464 (S): 5.459 -0.282 ----- 3.837 -1.219 0.515 RESID 465 (L): 1.051 -0.235 ----- -1.790 0.426 -1.286 RESID 466 (S): -0.057 -0.358 ----- 0.585 -1.615 -0.072 RESID 467 (I): -3.162 -0.157 0.707 0.412 2.683 -0.423 RESID 468 (P): ----- -0.152 ----- 0.723 2.780 ----- RESID 469 (P): ----- -0.347 1.702 -0.044 -0.462 ----- RESID 470 (S): 3.436 -0.905 ----- 4.867 -2.449 0.482 RESID 471 (N): -1.151 -0.005 ----- 0.207 0.140 -0.172 RESID 472 (Q): -3.220 -0.032 ----- 0.146 0.133 -0.596 RESID 473 (R): -1.098 0.290 1.235 0.645 1.660 -0.436 RESID 474 (K): 2.114 -0.246 ----- 1.861 -1.201 -0.642 RESID 475 (Q): 3.376 -0.203 ----- -1.168 0.898 -0.613 RESID 476 (L): -0.868 -0.128 ----- 0.309 1.102 0.174 RESID 477 (V): 6.320 -0.355 ----- 1.953 -1.663 0.190 RESID 478 (A): 0.819 -0.140 0.143 -0.236 -0.610 -0.253 RESID 479 (N): 0.205 ----- ----- -1.531 0.301 -0.303 RESID 480 (S): 1.099 0.155 -0.946 -1.861 1.045 -0.135 RESID 481 (S): 1.437 0.223 ----- ----- ----- 0.075 RESID 483 (V): -5.018 0.219 1.841 -0.740 0.845 -0.251 RESID 484 (D): 0.204 0.208 ----- -0.464 0.691 -0.388 RESID 485 (K): 0.203 -0.367 1.865 2.035 1.337 -0.038 RESID 486 (L): 2.030 -0.337 0.827 1.288 -1.096 0.352 RESID 487 (A): 0.724 -0.051 -0.458 -0.892 0.381 -0.299 RESID 488 (A): -0.380 ----- ----- ----- ----- -0.364 RESID 489 (A): 0.895 0.082 ----- ----- ----- -0.232 RESID 490 (L): 3.602 -0.004 ----- -0.741 0.570 0.008 RESID 491 (E): 2.979 0.035 ----- -1.287 -0.259 0.389 RESID 492 (H): 6.521 ----- 1.846 0.554 ----- -0.063 DATA CS_STAT_INFO N RMS: 3.107 ppm Count: 71 Average Difference: -1.271 +/- 2.855 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 73 Average Difference: 0.144 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.492 ppm Count: 43 Average Difference: -0.388 +/- 1.457 ppm DATA CS_STAT_INFO CA RMS: 1.885 ppm Count: 71 Average Difference: -0.471 +/- 1.839 ppm DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 69 Average Difference: -0.105 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 71 Average Difference: -0.097 +/- 0.509 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 415 (A): N 126.479 126.479 122.743 3.736 RESID 415 (A): HA 4.280 4.280 4.411 -0.131 RESID 415 (A): C 176.888 176.888 177.763 -0.875 RESID 415 (A): CA 52.211 52.211 53.534 -1.323 RESID 415 (A): CB 19.095 19.095 18.805 0.290 RESID 415 (A): H 8.534 8.534 8.321 0.213 RESID 416 (S): N 115.855 115.855 113.630 2.225 RESID 416 (S): HA 4.449 4.449 4.349 0.100 RESID 416 (S): C 174.791 174.791 175.816 -1.025 RESID 416 (S): CA 57.839 57.839 60.109 -2.270 RESID 416 (S): CB 64.723 64.723 63.226 1.497 RESID 416 (S): H 8.196 8.196 8.189 0.007 RESID 417 (S): N 117.712 117.712 117.344 0.368 RESID 417 (S): HA 4.245 4.245 4.280 -0.035 RESID 417 (S): CA 60.659 60.659 60.917 -0.258 RESID 417 (S): CB 63.153 63.153 62.927 0.226 RESID 417 (S): H 8.733 8.733 7.673 1.060 RESID 418 (T): N 117.253 117.253 118.211 -0.958 RESID 418 (T): HA 3.832 3.832 4.261 -0.429 RESID 418 (T): CA 65.956 65.956 65.403 0.553 RESID 418 (T): CB 68.476 68.476 68.864 -0.388 RESID 418 (T): H 7.985 7.985 8.346 -0.361 RESID 419 (A): N 125.391 125.391 124.911 0.480 RESID 419 (A): HA 4.100 4.100 4.153 -0.053 RESID 419 (A): C 180.414 180.414 178.878 1.536 RESID 419 (A): CA 55.026 55.026 54.677 0.349 RESID 419 (A): CB 18.460 18.460 18.148 0.312 RESID 419 (A): H 7.799 7.799 7.471 0.328 RESID 420 (I): N 119.148 119.148 117.029 2.119 RESID 420 (I): HA 3.353 3.353 3.874 -0.521 RESID 420 (I): C 177.112 177.112 176.774 0.338 RESID 420 (I): CA 65.961 65.961 62.291 3.670 RESID 420 (I): CB 37.564 37.564 37.542 0.022 RESID 420 (I): H 8.065 8.065 7.356 0.709 RESID 422 (A): N 117.860 117.860 120.326 -2.466 RESID 422 (A): HA 4.010 4.010 4.235 -0.225 RESID 422 (A): C 180.414 180.414 179.506 0.908 RESID 422 (A): CA 55.039 55.039 54.022 1.018 RESID 422 (A): CB 18.152 18.152 18.529 -0.376 RESID 422 (A): H 7.518 7.518 7.724 -0.206 RESID 423 (L): N 120.710 120.710 120.719 -0.009 RESID 423 (L): HA 4.090 4.090 4.013 0.077 RESID 423 (L): C 178.272 178.272 178.816 -0.544 RESID 423 (L): CA 57.842 57.842 57.726 0.116 RESID 423 (L): CB 42.225 42.225 41.331 0.894 RESID 423 (L): H 7.638 7.638 7.288 0.350 RESID 424 (V): N 119.444 119.444 115.981 3.463 RESID 424 (V): HA 3.310 3.310 3.639 -0.329 RESID 424 (V): C 176.665 176.665 178.108 -1.443 RESID 424 (V): CA 68.149 68.149 66.132 2.017 RESID 424 (V): CB 31.571 31.571 30.790 0.781 RESID 424 (V): H 8.308 8.308 7.611 0.697 RESID 425 (K): N 117.138 117.138 119.801 -2.663 RESID 425 (K): HA 3.600 3.600 4.166 -0.566 RESID 425 (K): CA 60.356 60.356 57.840 2.516 RESID 425 (K): CB 32.834 32.834 32.026 0.808 RESID 425 (K): H 7.774 7.774 7.407 0.367 RESID 426 (K): N 118.718 118.718 120.225 -1.507 RESID 426 (K): HA 3.940 3.940 4.088 -0.148 RESID 426 (K): C 179.209 179.209 178.924 0.285 RESID 426 (K): CA 59.404 59.404 59.623 -0.219 RESID 426 (K): CB 33.143 33.143 32.460 0.683 RESID 426 (K): H 7.780 7.780 7.566 0.214 RESID 427 (L): N 120.081 120.081 116.036 4.045 RESID 427 (L): HA 3.930 3.930 4.279 -0.349 RESID 427 (L): C 179.700 179.700 178.185 1.515 RESID 427 (L): CA 57.994 57.994 57.678 0.316 RESID 427 (L): CB 41.907 41.907 41.746 0.161 RESID 427 (L): H 8.517 8.517 7.328 1.189 RESID 428 (I): N 118.014 118.014 118.206 -0.192 RESID 428 (I): HA 3.598 3.598 3.821 -0.223 RESID 428 (I): C 178.540 178.540 177.967 0.573 RESID 428 (I): CA 65.640 65.640 63.925 1.715 RESID 428 (I): CB 37.853 37.853 38.174 -0.321 RESID 428 (I): H 7.848 7.848 7.483 0.365 RESID 429 (A): N 120.797 120.797 123.480 -2.683 RESID 429 (A): HA 4.065 4.065 3.997 0.068 RESID 429 (A): CA 54.722 54.722 54.705 0.017 RESID 429 (A): CB 18.166 18.166 18.265 -0.099 RESID 429 (A): H 8.138 8.138 7.935 0.203 RESID 430 (A): N 117.269 117.269 121.251 -3.982 RESID 430 (A): HA 4.412 4.412 4.499 -0.087 RESID 430 (A): C 177.335 177.335 175.741 1.594 RESID 430 (A): CA 51.588 51.588 50.919 0.669 RESID 430 (A): CB 19.709 19.709 18.237 1.472 RESID 430 (A): H 7.017 7.017 7.724 -0.707 RESID 431 (E): N 120.710 120.710 118.862 1.848 RESID 431 (E): HA 4.200 4.200 4.391 -0.191 RESID 431 (E): C 174.791 174.791 174.943 -0.152 RESID 431 (E): CA 55.648 55.648 55.946 -0.298 RESID 431 (E): CB 29.409 29.409 30.565 -1.156 RESID 431 (E): H 7.406 7.406 7.477 -0.071 RESID 432 (N): N 121.962 121.962 122.675 -0.713 RESID 432 (N): HA 4.795 4.795 4.994 -0.199 RESID 432 (N): C 175.460 175.460 174.320 1.140 RESID 432 (N): CA 50.348 50.348 52.285 -1.937 RESID 432 (N): CB 39.082 39.082 39.651 -0.569 RESID 432 (N): H 8.847 8.847 8.525 0.322 RESID 433 (P): HA 4.260 4.260 4.301 -0.041 RESID 433 (P): CA 64.873 64.873 64.110 0.763 RESID 433 (P): CB 31.635 31.635 32.383 -0.748 RESID 434 (A): N 116.670 116.670 119.981 -3.311 RESID 434 (A): HA 4.320 4.320 3.842 0.478 RESID 434 (A): C 178.093 178.093 178.012 0.081 RESID 434 (A): CA 52.857 52.857 54.091 -1.234 RESID 434 (A): CB 19.404 19.404 17.041 2.363 RESID 434 (A): H 7.772 7.772 8.462 -0.690 RESID 435 (K): N 118.105 118.105 121.291 -3.186 RESID 435 (K): HA 4.495 4.495 4.456 0.039 RESID 435 (K): C 171.712 171.712 175.322 -3.610 RESID 435 (K): CA 53.766 53.766 57.004 -3.238 RESID 435 (K): CB 33.741 33.741 32.112 1.629 RESID 435 (K): H 7.876 7.876 8.286 -0.410 RESID 436 (P): HA 3.980 3.980 4.431 -0.451 RESID 436 (P): C 176.665 176.665 176.207 0.458 RESID 436 (P): CA 63.156 63.156 62.748 0.408 RESID 436 (P): CB 31.754 31.754 32.003 -0.249 RESID 437 (L): N 120.081 120.081 118.939 1.142 RESID 437 (L): HA 4.173 4.173 4.524 -0.351 RESID 437 (L): CA 54.732 54.732 53.992 0.740 RESID 437 (L): CB 43.148 43.148 42.669 0.479 RESID 437 (L): H 8.475 8.475 8.059 0.416 RESID 438 (S): N 122.890 122.890 115.345 7.545 RESID 438 (S): HA 4.464 4.464 4.246 0.218 RESID 438 (S): C 174.077 174.077 175.020 -0.943 RESID 438 (S): CA 57.232 57.232 59.474 -2.242 RESID 438 (S): CB 64.735 64.735 63.892 0.843 RESID 438 (S): H 8.737 8.737 8.310 0.427 RESID 439 (D): N 122.516 122.516 116.713 5.803 RESID 439 (D): HA 4.519 4.519 4.406 0.113 RESID 439 (D): C 179.923 179.923 175.860 4.063 RESID 439 (D): CA 58.233 58.233 56.206 2.027 RESID 439 (D): CB 38.783 38.783 39.769 -0.986 RESID 439 (D): H 9.080 9.080 8.925 0.155 RESID 441 (K): N 126.646 126.646 121.167 5.479 RESID 441 (K): HA 4.193 4.193 4.167 0.026 RESID 441 (K): C 178.986 178.986 178.108 0.878 RESID 441 (K): CA 58.472 58.472 58.114 0.358 RESID 441 (K): CB 31.590 31.590 32.410 -0.820 RESID 441 (K): H 8.190 8.190 8.529 -0.339 RESID 442 (L): N 119.597 119.597 115.048 4.549 RESID 442 (L): HA 3.932 3.932 4.146 -0.214 RESID 442 (L): C 178.049 178.049 178.597 -0.548 RESID 442 (L): CA 59.092 59.092 58.176 0.916 RESID 442 (L): CB 43.453 43.453 40.541 2.912 RESID 442 (L): H 8.736 8.736 8.195 0.541 RESID 443 (T): N 114.306 114.306 108.294 6.012 RESID 443 (T): HA 3.684 3.684 4.130 -0.446 RESID 443 (T): CA 68.464 68.464 65.331 3.133 RESID 443 (T): CB 67.736 67.736 67.738 -0.002 RESID 443 (T): H 7.872 7.872 8.077 -0.205 RESID 444 (S): N 119.011 119.011 118.449 0.562 RESID 444 (S): HA 4.304 4.304 4.176 0.128 RESID 444 (S): CA 61.908 61.908 62.108 -0.200 RESID 444 (S): CB 63.000 63.000 63.029 -0.029 RESID 444 (S): H 7.807 7.807 7.843 -0.036 RESID 445 (L): N 124.290 124.290 120.888 3.402 RESID 445 (L): HA 4.065 4.065 4.191 -0.126 RESID 445 (L): C 180.637 180.637 178.054 2.583 RESID 445 (L): CA 58.472 58.472 57.839 0.633 RESID 445 (L): CB 42.223 42.223 42.065 0.158 RESID 445 (L): H 8.691 8.691 7.420 1.271 RESID 446 (L): N 120.394 120.394 117.479 2.915 RESID 446 (L): HA 3.880 3.880 4.030 -0.150 RESID 446 (L): C 179.477 179.477 178.325 1.152 RESID 446 (L): CA 59.087 59.087 56.777 2.310 RESID 446 (L): CB 40.027 40.027 42.530 -2.503 RESID 446 (L): H 8.316 8.316 7.319 0.997 RESID 447 (S): N 117.100 117.100 114.616 2.484 RESID 447 (S): HA 4.150 4.150 4.435 -0.285 RESID 447 (S): CA 61.907 61.907 60.694 1.213 RESID 447 (S): CB 62.534 62.534 62.929 -0.395 RESID 447 (S): H 7.940 7.940 8.190 -0.250 RESID 448 (E): N 122.587 122.587 120.558 2.029 RESID 448 (E): HA 4.100 4.100 4.085 0.015 RESID 448 (E): C 177.602 177.602 177.836 -0.234 RESID 448 (E): CA 59.096 59.096 58.620 0.476 RESID 448 (E): CB 29.679 29.679 29.599 0.080 RESID 448 (E): H 7.826 7.826 7.822 0.004 RESID 449 (Q): N 115.407 115.407 115.432 -0.025 RESID 449 (Q): HA 4.451 4.451 4.459 -0.008 RESID 449 (Q): C 175.460 175.460 177.266 -1.806 RESID 449 (Q): CA 55.032 55.032 55.984 -0.952 RESID 449 (Q): CB 28.962 28.962 30.509 -1.547 RESID 449 (Q): H 7.407 7.407 7.706 -0.299 RESID 450 (G): N 106.806 106.806 105.480 1.326 RESID 450 (G): C 173.586 173.586 174.385 -0.799 RESID 450 (G): CA 45.657 45.657 45.081 0.576 RESID 450 (G): H 7.827 7.827 7.588 0.239 RESID 451 (I): N 122.265 122.265 123.828 -1.563 RESID 451 (I): HA 4.050 4.050 4.058 -0.008 RESID 451 (I): CA 60.353 60.353 61.768 -1.415 RESID 451 (I): CB 38.475 38.475 38.263 0.212 RESID 451 (I): H 7.752 7.752 7.833 -0.081 RESID 452 (M): N 127.584 127.584 120.983 6.601 RESID 452 (M): HA 4.499 4.499 4.802 -0.303 RESID 452 (M): H 8.550 8.550 8.312 0.238 RESID 453 (V): N 121.175 121.175 119.165 2.010 RESID 453 (V): HA 4.520 4.520 4.415 0.105 RESID 453 (V): C 173.363 173.363 176.413 -3.050 RESID 453 (V): CA 59.408 59.408 63.090 -3.682 RESID 453 (V): CB 35.662 35.662 32.418 3.244 RESID 453 (V): H 8.273 8.273 7.934 0.339 RESID 454 (A): N 123.836 123.836 124.069 -0.233 RESID 454 (A): HA 4.450 4.450 4.108 0.342 RESID 454 (A): C 178.763 178.763 179.927 -1.164 RESID 454 (A): CA 51.289 51.289 55.186 -3.897 RESID 454 (A): CB 20.024 20.024 18.032 1.992 RESID 454 (A): H 8.095 8.095 8.441 -0.346 RESID 455 (R): N 124.309 124.309 118.851 5.458 RESID 455 (R): HA 4.100 4.100 4.029 0.071 RESID 455 (R): CA 60.025 60.025 59.835 0.190 RESID 455 (R): CB 29.712 29.712 29.862 -0.150 RESID 455 (R): H 8.908 8.908 8.371 0.537 RESID 456 (R): N 115.733 115.733 118.266 -2.533 RESID 456 (R): HA 4.090 4.090 4.317 -0.227 RESID 456 (R): C 178.049 178.049 178.493 -0.444 RESID 456 (R): CA 58.773 58.773 58.247 0.526 RESID 456 (R): CB 29.410 29.410 29.871 -0.461 RESID 456 (R): H 8.606 8.606 7.785 0.821 RESID 457 (T): N 118.198 118.198 117.492 0.706 RESID 457 (T): HA 3.810 3.810 4.058 -0.248 RESID 457 (T): CA 65.672 65.672 67.433 -1.761 RESID 457 (T): CB 68.433 68.433 68.393 0.040 RESID 457 (T): H 7.268 7.268 8.710 -1.442 RESID 458 (V): N 123.230 123.230 120.431 2.799 RESID 458 (V): HA 3.380 3.380 3.737 -0.357 RESID 458 (V): C 177.335 177.335 177.726 -0.391 RESID 458 (V): CA 68.463 68.463 66.493 1.970 RESID 458 (V): CB 30.993 30.993 30.922 0.072 RESID 458 (V): H 7.755 7.755 7.862 -0.107 RESID 459 (A): N 121.126 121.126 122.595 -1.469 RESID 459 (A): HA 3.900 3.900 3.934 -0.034 RESID 459 (A): CA 55.963 55.963 55.284 0.679 RESID 459 (A): CB 18.454 18.454 18.053 0.401 RESID 459 (A): H 8.138 8.138 7.696 0.442 RESID 460 (K): N 117.101 117.101 118.820 -1.719 RESID 460 (K): HA 4.020 4.020 3.970 0.050 RESID 460 (K): C 180.637 180.637 179.387 1.250 RESID 460 (K): CA 59.393 59.393 58.976 0.417 RESID 460 (K): CB 31.892 31.892 32.112 -0.220 RESID 460 (K): H 7.395 7.395 8.200 -0.805 RESID 461 (Y): N 120.077 120.077 118.449 1.628 RESID 461 (Y): HA 4.380 4.380 4.295 0.085 RESID 461 (Y): C 179.477 179.477 177.697 1.780 RESID 461 (Y): CA 61.281 61.281 61.282 -0.001 RESID 461 (Y): CB 37.847 37.847 38.530 -0.683 RESID 461 (Y): H 8.377 8.377 8.109 0.268 RESID 462 (R): N 122.298 122.298 120.372 1.926 RESID 462 (R): HA 3.775 3.775 3.858 -0.083 RESID 462 (R): C 178.763 178.763 178.352 0.411 RESID 462 (R): CA 61.578 61.578 59.878 1.700 RESID 462 (R): CB 28.842 28.842 29.972 -1.130 RESID 462 (R): H 9.036 9.036 8.504 0.532 RESID 463 (E): N 119.258 119.258 118.219 1.039 RESID 463 (E): HA 4.012 4.012 4.059 -0.047 RESID 463 (E): C 181.351 181.351 177.948 3.403 RESID 463 (E): CA 59.702 59.702 58.951 0.751 RESID 463 (E): CB 29.092 29.092 29.237 -0.145 RESID 463 (E): H 8.769 8.769 8.051 0.718 RESID 464 (S): N 117.990 117.990 114.838 3.152 RESID 464 (S): HA 4.380 4.380 4.259 0.121 RESID 464 (S): CA 61.459 61.459 61.073 0.386 RESID 464 (S): CB 62.844 62.844 63.625 -0.781 RESID 464 (S): H 8.369 8.369 7.681 0.688 RESID 465 (L): N 123.666 123.666 120.863 2.803 RESID 465 (L): HA 4.370 4.370 4.152 0.218 RESID 465 (L): CA 55.030 55.030 56.504 -1.474 RESID 465 (L): CB 43.782 43.782 41.541 2.241 RESID 465 (L): H 7.376 7.376 7.670 -0.294 RESID 466 (S): N 112.635 112.635 112.201 0.434 RESID 466 (S): HA 3.980 3.980 4.062 -0.082 RESID 466 (S): CA 59.069 59.069 58.550 0.519 RESID 466 (S): CB 61.339 61.339 62.322 -0.982 RESID 466 (S): H 8.172 8.172 8.220 -0.048 RESID 467 (I): N 120.858 120.858 123.974 -3.116 RESID 467 (I): HA 4.490 4.490 4.091 0.399 RESID 467 (I): C 174.523 174.523 174.820 -0.297 RESID 467 (I): CA 58.472 58.472 60.131 -1.659 RESID 467 (I): CB 40.000 40.000 38.750 1.250 RESID 467 (I): H 7.329 7.329 8.195 -0.866 RESID 468 (P): HA 4.620 4.620 4.713 -0.093 RESID 468 (P): CA 62.300 62.300 61.610 0.690 RESID 468 (P): CB 33.900 33.900 31.005 2.895 RESID 469 (P): HA 4.170 4.170 4.420 -0.250 RESID 469 (P): C 177.602 177.602 176.847 0.755 RESID 469 (P): CA 62.845 62.845 63.110 -0.265 RESID 469 (P): CB 32.111 32.111 31.979 0.132 RESID 470 (S): N 116.953 116.953 113.226 3.727 RESID 470 (S): HA 3.480 3.480 4.192 -0.712 RESID 470 (S): CA 63.331 63.331 59.576 3.755 RESID 470 (S): CB 61.937 61.937 62.831 -0.894 RESID 470 (S): H 8.554 8.554 8.753 -0.199 RESID 471 (N): N 117.565 117.565 116.467 1.098 RESID 471 (N): HA 4.373 4.373 4.801 -0.428 RESID 471 (N): CA 55.963 55.963 53.396 2.567 RESID 471 (N): CB 37.240 37.240 39.467 -2.227 RESID 471 (N): H 8.454 8.454 8.561 -0.107 RESID 472 (Q): N 117.288 117.288 119.572 -2.284 RESID 472 (Q): HA 4.334 4.334 4.338 -0.004 RESID 472 (Q): CA 56.604 56.604 56.789 -0.185 RESID 472 (Q): CB 30.011 30.011 29.010 1.001 RESID 472 (Q): H 7.607 7.607 8.039 -0.432 RESID 473 (R): N 117.974 117.974 118.969 -0.995 RESID 473 (R): HA 4.310 4.310 4.140 0.170 RESID 473 (R): C 175.951 175.951 174.838 1.113 RESID 473 (R): CA 57.516 57.516 56.953 0.563 RESID 473 (R): CB 30.657 30.657 28.843 1.814 RESID 473 (R): H 7.555 7.555 8.340 -0.785 RESID 474 (K): N 119.507 119.507 121.165 -1.658 RESID 474 (K): HA 4.200 4.200 4.447 -0.247 RESID 474 (K): CA 57.223 57.223 54.892 2.332 RESID 474 (K): CB 33.144 33.144 32.025 1.119 RESID 474 (K): H 7.237 7.237 8.140 -0.903 RESID 475 (Q): N 123.134 123.134 122.589 0.545 RESID 475 (Q): HA 4.200 4.200 4.126 0.074 RESID 475 (Q): CA 55.673 55.673 57.246 -1.573 RESID 475 (Q): CB 30.034 30.034 29.198 0.836 RESID 475 (Q): H 7.995 7.995 8.654 -0.659 RESID 476 (L): N 123.446 123.446 124.897 -1.451 RESID 476 (L): HA 4.288 4.288 4.618 -0.330 RESID 476 (L): CA 55.235 55.235 54.720 0.515 RESID 476 (L): CB 42.233 42.233 43.185 -0.952 RESID 476 (L): H 8.228 8.228 8.049 0.179 RESID 477 (V): N 120.197 120.197 120.381 -0.184 RESID 477 (V): HA 4.050 4.050 4.571 -0.521 RESID 477 (V): CA 62.231 62.231 62.070 0.161 RESID 477 (V): CB 32.855 32.855 33.377 -0.522 RESID 477 (V): H 7.907 7.907 8.261 -0.354 RESID 478 (A): N 127.433 127.433 128.575 -1.142 RESID 478 (A): HA 4.250 4.250 4.344 -0.094 RESID 478 (A): C 177.335 177.335 177.018 0.317 RESID 478 (A): CA 52.857 52.857 52.300 0.557 RESID 478 (A): CB 19.404 19.404 19.328 0.076 RESID 478 (A): H 8.300 8.300 8.395 -0.095 RESID 479 (N): N 117.882 117.882 117.612 0.270 RESID 479 (N): CA 53.454 53.454 54.456 -1.002 RESID 479 (N): CB 39.117 39.117 39.183 -0.066 RESID 479 (N): H 8.347 8.347 8.455 -0.108 RESID 480 (S): N 116.158 116.158 116.464 -0.306 RESID 480 (S): HA 4.440 4.440 4.324 0.116 RESID 480 (S): C 174.523 174.523 175.787 -1.264 RESID 480 (S): CA 58.812 58.812 60.485 -1.673 RESID 480 (S): CB 64.086 64.086 62.975 1.111 RESID 480 (S): H 8.254 8.254 8.424 -0.170 RESID 481 (S): N 117.671 117.671 116.354 1.317 RESID 481 (S): HA 4.449 4.449 4.216 0.233 RESID 481 (S): H 8.269 8.269 8.191 0.078 RESID 483 (V): N 121.006 121.006 117.451 3.555 RESID 483 (V): HA 4.010 4.010 3.687 0.323 RESID 483 (V): C 176.130 176.130 175.893 0.237 RESID 483 (V): CA 63.131 63.131 65.012 -1.881 RESID 483 (V): CB 32.537 32.537 30.906 1.631 RESID 483 (V): H 8.000 8.000 7.985 0.015 RESID 484 (D): N 123.054 123.054 120.562 2.492 RESID 484 (D): HA 4.505 4.505 4.339 0.166 RESID 484 (D): CA 54.888 54.888 55.706 -0.818 RESID 484 (D): CB 41.269 41.269 39.843 1.425 RESID 484 (D): H 8.234 8.234 8.479 -0.245 RESID 485 (K): N 121.787 121.787 116.594 5.193 RESID 485 (K): HA 4.120 4.120 4.315 -0.195 RESID 485 (K): C 177.335 177.335 176.066 1.269 RESID 485 (K): CA 57.529 57.529 56.844 0.685 RESID 485 (K): CB 32.842 32.842 32.995 -0.153 RESID 485 (K): H 8.158 8.158 8.159 -0.001 RESID 486 (L): N 121.787 121.787 121.357 0.430 RESID 486 (L): HA 4.177 4.177 4.518 -0.341 RESID 486 (L): C 177.826 177.826 177.132 0.694 RESID 486 (L): CA 55.986 55.986 53.800 2.186 RESID 486 (L): CB 41.919 41.919 41.597 0.322 RESID 486 (L): H 8.081 8.081 8.209 -0.128 RESID 487 (A): N 123.514 123.514 122.264 1.250 RESID 487 (A): HA 4.134 4.134 3.948 0.186 RESID 487 (A): C 178.540 178.540 178.710 -0.170 RESID 487 (A): CA 53.466 53.466 54.151 -0.685 RESID 487 (A): CB 18.807 18.807 18.519 0.288 RESID 487 (A): H 7.972 7.972 8.210 -0.238 RESID 488 (A): N 121.787 121.787 121.117 0.670 RESID 488 (A): H 8.004 8.004 8.094 -0.090 RESID 489 (A): N 121.702 121.702 121.463 0.239 RESID 489 (A): HA 4.171 4.171 3.714 0.457 RESID 489 (A): H 7.923 7.923 7.883 0.040 RESID 490 (L): N 119.946 119.946 118.512 1.434 RESID 490 (L): HA 4.190 4.190 3.934 0.256 RESID 490 (L): CA 55.651 55.651 57.474 -1.823 RESID 490 (L): CB 42.513 42.513 41.949 0.564 RESID 490 (L): H 7.907 7.907 7.529 0.378 RESID 491 (E): N 120.394 120.394 116.720 3.674 RESID 491 (E): HA 4.177 4.177 4.028 0.149 RESID 491 (E): CA 56.911 56.911 57.880 -0.969 RESID 491 (E): CB 30.330 30.330 29.257 1.073 RESID 491 (E): H 8.034 8.034 7.420 0.614 RESID 492 (H): N 119.148 119.148 120.929 -1.781 RESID 492 (H): C 174.523 174.523 175.198 -0.675 RESID 492 (H): CA 56.283 56.283 56.860 -0.577 RESID 492 (H): H 8.158 8.158 7.994 0.164 N HA C CA CB H RESID 416 (S): 2.225 0.100 -1.025 -2.270 1.497 0.007 RESID 417 (S): 0.368 -0.035 ----- -0.258 0.226 1.060 RESID 418 (T): -0.958 -0.429 ----- 0.553 -0.388 -0.361 RESID 419 (A): 0.480 -0.053 1.536 0.349 0.312 0.328 RESID 420 (I): 2.119 -0.521 0.338 3.670 0.022 0.709 RESID 422 (A): -2.466 -0.225 0.908 1.018 -0.376 -0.206 RESID 423 (L): -0.009 0.077 -0.544 0.116 0.894 0.350 RESID 424 (V): 3.463 -0.329 -1.443 2.017 0.781 0.697 RESID 425 (K): -2.663 -0.566 ----- 2.516 0.808 0.367 RESID 426 (K): -1.507 -0.148 0.285 -0.219 0.683 0.214 RESID 427 (L): 4.045 -0.349 1.515 0.316 0.161 1.189 RESID 428 (I): -0.192 -0.223 0.573 1.715 -0.321 0.365 RESID 429 (A): -2.683 0.068 ----- 0.017 -0.099 0.203 RESID 430 (A): -3.982 -0.087 1.594 0.669 1.472 -0.707 RESID 431 (E): 1.848 -0.191 -0.152 -0.298 -1.156 -0.071 RESID 432 (N): -0.713 -0.199 1.140 -1.937 -0.569 0.322 RESID 433 (P): ----- -0.041 ----- 0.763 -0.748 ----- RESID 434 (A): -3.311 0.478 0.081 -1.234 2.363 -0.690 RESID 435 (K): -3.186 0.039 -3.610 -3.238 1.629 -0.410 RESID 436 (P): ----- -0.451 0.458 0.408 -0.249 ----- RESID 437 (L): 1.142 -0.351 ----- 0.740 0.479 0.416 RESID 438 (S): 7.545 0.218 -0.943 -2.242 0.843 0.427 RESID 439 (D): 5.803 0.113 4.063 2.027 -0.986 0.155 RESID 441 (K): 5.479 0.026 0.878 0.358 -0.820 -0.339 RESID 442 (L): 4.549 -0.214 -0.548 0.916 2.912 0.541 RESID 443 (T): 6.012 -0.446 ----- 3.133 -0.002 -0.205 RESID 444 (S): 0.562 0.128 ----- -0.200 -0.029 -0.036 RESID 445 (L): 3.402 -0.126 2.583 0.633 0.158 1.271 RESID 446 (L): 2.915 -0.150 1.152 2.310 -2.503 0.997 RESID 447 (S): 2.484 -0.285 ----- 1.213 -0.395 -0.250 RESID 448 (E): 2.029 0.015 -0.234 0.476 0.080 0.004 RESID 449 (Q): -0.025 -0.008 -1.806 -0.952 -1.547 -0.299 RESID 450 (G): 1.326 ----- -0.799 0.576 ----- 0.239 RESID 451 (I): -1.563 -0.008 ----- -1.415 0.212 -0.081 RESID 452 (M): 6.601 -0.303 ----- ----- ----- 0.238 RESID 453 (V): 2.010 0.105 -3.050 -3.682 3.244 0.339 RESID 454 (A): -0.233 0.342 -1.164 -3.897 1.992 -0.346 RESID 455 (R): 5.458 0.071 ----- 0.190 -0.150 0.537 RESID 456 (R): -2.533 -0.227 -0.444 0.526 -0.461 0.821 RESID 457 (T): 0.706 -0.248 ----- -1.761 0.040 -1.442 RESID 458 (V): 2.799 -0.357 -0.391 1.970 0.072 -0.107 RESID 459 (A): -1.469 -0.034 ----- 0.679 0.401 0.442 RESID 460 (K): -1.719 0.050 1.250 0.417 -0.220 -0.805 RESID 461 (Y): 1.628 0.085 1.780 -0.001 -0.683 0.268 RESID 462 (R): 1.926 -0.083 0.411 1.700 -1.130 0.532 RESID 463 (E): 1.039 -0.047 3.403 0.751 -0.145 0.718 RESID 464 (S): 3.152 0.121 ----- 0.386 -0.781 0.688 RESID 465 (L): 2.803 0.218 ----- -1.474 2.241 -0.294 RESID 466 (S): 0.434 -0.082 ----- 0.519 -0.982 -0.048 RESID 467 (I): -3.116 0.399 -0.297 -1.659 1.250 -0.866 RESID 468 (P): ----- -0.093 ----- 0.690 2.895 ----- RESID 469 (P): ----- -0.250 0.755 -0.265 0.132 ----- RESID 470 (S): 3.727 -0.712 ----- 3.755 -0.894 -0.199 RESID 471 (N): 1.098 -0.428 ----- 2.567 -2.227 -0.107 RESID 472 (Q): -2.284 -0.004 ----- -0.185 1.001 -0.432 RESID 473 (R): -0.995 0.170 1.113 0.563 1.814 -0.785 RESID 474 (K): -1.658 -0.247 ----- 2.332 1.119 -0.903 RESID 475 (Q): 0.545 0.074 ----- -1.573 0.836 -0.659 RESID 476 (L): -1.451 -0.330 ----- 0.515 -0.952 0.179 RESID 477 (V): -0.184 -0.521 ----- 0.161 -0.522 -0.354 RESID 478 (A): -1.142 -0.094 0.317 0.557 0.076 -0.095 RESID 479 (N): 0.270 ----- ----- -1.002 -0.066 -0.108 RESID 480 (S): -0.306 0.116 -1.264 -1.673 1.111 -0.170 RESID 481 (S): 1.317 0.233 ----- ----- ----- 0.078 RESID 483 (V): 3.555 0.323 0.237 -1.881 1.631 0.015 RESID 484 (D): 2.492 0.166 ----- -0.818 1.425 -0.245 RESID 485 (K): 5.193 -0.195 1.269 0.685 -0.153 -0.001 RESID 486 (L): 0.430 -0.341 0.694 2.186 0.322 -0.128 RESID 487 (A): 1.250 0.186 -0.170 -0.685 0.288 -0.238 RESID 488 (A): 0.670 ----- ----- ----- ----- -0.090 RESID 489 (A): 0.239 0.457 ----- ----- ----- 0.040 RESID 490 (L): 1.434 0.256 ----- -1.823 0.564 0.378 RESID 491 (E): 3.674 0.149 ----- -0.969 1.073 0.614 RESID 492 (H): -1.781 ----- -0.675 -0.577 ----- 0.164 DATA CS_STAT_INFO N RMS: 2.806 ppm Count: 71 Average Difference: -1.040 +/- 2.625 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 73 Average Difference: 0.071 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.458 ppm Count: 43 Average Difference: -0.207 +/- 1.461 ppm DATA CS_STAT_INFO CA RMS: 1.581 ppm Count: 71 Average Difference: -0.115 +/- 1.588 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 69 Average Difference: -0.287 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 71 Average Difference: -0.057 +/- 0.512 ppm