For BMRB entry 19771: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 126.327 -0.548 RESID 427 (D): HA 4.829 4.829 4.805 0.024 RESID 427 (D): CA 52.150 52.150 52.962 -0.812 RESID 427 (D): CB 41.537 41.537 41.087 0.450 RESID 427 (D): H 8.293 8.293 8.523 -0.230 RESID 428 (P): HA 4.229 4.229 4.358 -0.129 RESID 428 (P): CA 63.337 63.337 62.538 0.799 RESID 428 (P): CB 32.019 32.019 32.180 -0.161 RESID 429 (Y): N 119.152 119.152 116.041 3.111 RESID 429 (Y): HA 4.421 4.421 4.573 -0.152 RESID 429 (Y): CA 57.961 57.961 56.984 0.977 RESID 429 (Y): CB 37.968 37.968 40.523 -2.555 RESID 429 (Y): H 8.136 8.136 7.856 0.280 RESID 430 (L): N 122.733 122.733 122.922 -0.189 RESID 430 (L): HA 4.205 4.205 4.333 -0.128 RESID 430 (L): CA 54.950 54.950 56.500 -1.550 RESID 430 (L): CB 42.474 42.474 42.129 0.345 RESID 430 (L): H 7.596 7.596 8.790 -1.194 RESID 431 (E): N 120.614 120.614 117.457 3.157 RESID 431 (E): H 8.157 8.157 8.446 -0.289 RESID 432 (D): HA 4.387 4.387 4.851 -0.464 RESID 432 (D): CA 54.365 54.365 54.968 -0.603 RESID 432 (D): CB 41.027 41.027 42.503 -1.476 RESID 433 (S): N 116.511 116.511 115.286 1.225 RESID 433 (S): HA 4.222 4.222 4.572 -0.350 RESID 433 (S): CA 57.811 57.811 58.350 -0.539 RESID 433 (S): CB 64.342 64.342 63.660 0.682 RESID 433 (S): H 7.926 7.926 8.078 -0.152 RESID 434 (L): N 124.239 124.239 123.786 0.453 RESID 434 (L): HA 4.301 4.301 4.058 0.243 RESID 434 (L): CA 54.780 54.780 55.771 -0.991 RESID 434 (L): CB 43.682 43.682 43.059 0.623 RESID 434 (L): H 8.161 8.161 7.341 0.820 RESID 435 (C): N 121.658 121.658 119.203 2.455 RESID 435 (C): HA 3.767 3.767 4.208 -0.441 RESID 435 (C): CA 60.505 60.505 60.048 0.457 RESID 435 (C): CB 31.833 31.833 26.687 5.146 RESID 435 (C): H 8.341 8.341 7.891 0.450 RESID 436 (H): N 129.654 129.654 123.898 5.756 RESID 436 (H): HA 4.436 4.436 4.576 -0.140 RESID 436 (H): CA 58.775 58.775 56.941 1.834 RESID 436 (H): CB 32.431 32.431 29.977 2.454 RESID 436 (H): H 9.087 9.087 8.253 0.834 RESID 437 (I): N 121.647 121.647 117.033 4.614 RESID 437 (I): HA 4.122 4.122 4.377 -0.255 RESID 437 (I): CA 61.632 61.632 61.978 -0.346 RESID 437 (I): CB 35.149 35.149 39.309 -4.160 RESID 437 (I): H 9.294 9.294 8.274 1.020 RESID 438 (C): N 118.756 118.756 117.203 1.553 RESID 438 (C): HA 4.719 4.719 4.810 -0.091 RESID 438 (C): CB 31.931 31.931 29.321 2.610 RESID 438 (C): H 8.503 8.503 8.432 0.071 RESID 439 (S): N 116.341 116.341 116.270 0.071 RESID 439 (S): HA 4.348 4.348 4.119 0.229 RESID 439 (S): CA 60.131 60.131 60.239 -0.108 RESID 439 (S): CB 62.642 62.642 60.968 1.674 RESID 439 (S): H 7.561 7.561 8.818 -1.257 RESID 440 (S): N 113.455 113.455 114.458 -1.003 RESID 440 (S): HA 4.777 4.777 4.559 0.218 RESID 440 (S): CA 58.703 58.703 59.110 -0.407 RESID 440 (S): CB 65.681 65.681 64.564 1.117 RESID 440 (S): H 8.272 8.272 8.049 0.223 RESID 441 (Q): N 118.674 118.674 119.514 -0.840 RESID 441 (Q): HA 4.865 4.865 4.795 0.070 RESID 441 (Q): CA 52.802 52.802 52.969 -0.167 RESID 441 (Q): CB 30.560 30.560 29.248 1.312 RESID 441 (Q): H 7.355 7.355 7.690 -0.335 RESID 442 (P): HA 4.349 4.349 4.187 0.162 RESID 442 (P): CA 63.693 63.693 63.561 0.132 RESID 442 (P): CB 32.549 32.549 31.656 0.893 RESID 443 (G): N 110.126 110.126 106.140 3.986 RESID 443 (G): CA 46.097 46.097 44.575 1.522 RESID 443 (G): H 8.819 8.819 7.964 0.855 RESID 444 (P): HA 4.387 4.387 4.169 0.218 RESID 444 (P): CA 63.025 63.025 63.794 -0.769 RESID 444 (P): CB 32.737 32.737 31.456 1.281 RESID 445 (F): N 116.262 116.262 116.172 0.090 RESID 445 (F): HA 4.962 4.962 5.395 -0.433 RESID 445 (F): CA 56.014 56.014 56.210 -0.196 RESID 445 (F): CB 40.028 40.028 43.007 -2.979 RESID 445 (F): H 8.066 8.066 7.981 0.085 RESID 446 (F): N 126.081 126.081 120.900 5.181 RESID 446 (F): HA 5.050 5.050 5.412 -0.362 RESID 446 (F): CA 56.775 56.775 56.633 0.143 RESID 446 (F): CB 41.731 41.731 43.208 -1.477 RESID 446 (F): H 9.446 9.446 8.529 0.917 RESID 447 (C): N 128.746 128.746 126.612 2.134 RESID 447 (C): HA 4.874 4.874 5.174 -0.300 RESID 447 (C): CA 58.263 58.263 57.337 0.926 RESID 447 (C): CB 30.994 30.994 29.668 1.326 RESID 447 (C): H 7.729 7.729 8.038 -0.309 RESID 448 (R): N 125.530 125.530 125.852 -0.322 RESID 448 (R): HA 4.080 4.080 4.639 -0.559 RESID 448 (R): CA 55.854 55.854 55.564 0.290 RESID 448 (R): CB 31.200 31.200 30.664 0.536 RESID 448 (R): H 8.783 8.783 8.941 -0.158 RESID 449 (D): N 123.969 123.969 120.390 3.579 RESID 449 (D): HA 4.155 4.155 4.586 -0.431 RESID 449 (D): CA 56.118 56.118 54.826 1.292 RESID 449 (D): CB 43.634 43.634 41.381 2.253 RESID 449 (D): H 8.117 8.117 7.460 0.657 RESID 450 (Q): N 125.410 125.410 120.354 5.056 RESID 450 (Q): HA 3.832 3.832 4.098 -0.266 RESID 450 (Q): CA 59.127 59.127 58.336 0.791 RESID 450 (Q): CB 28.699 28.699 27.988 0.711 RESID 450 (Q): H 8.670 8.670 8.864 -0.194 RESID 451 (V): N 113.164 113.164 110.887 2.277 RESID 451 (V): HA 4.240 4.240 4.321 -0.081 RESID 451 (V): CA 63.199 63.199 61.867 1.332 RESID 451 (V): CB 31.439 31.439 31.596 -0.157 RESID 451 (V): H 8.591 8.591 7.755 0.836 RESID 452 (C): N 120.986 120.986 118.770 2.216 RESID 452 (C): HA 4.502 4.502 4.864 -0.362 RESID 452 (C): CA 60.474 60.474 60.782 -0.308 RESID 452 (C): CB 31.715 31.715 29.183 2.532 RESID 452 (C): H 7.963 7.963 7.601 0.362 RESID 453 (F): N 129.406 129.406 121.076 8.330 RESID 453 (F): HA 4.121 4.121 4.022 0.099 RESID 453 (F): CA 59.700 59.700 59.182 0.518 RESID 453 (F): CB 38.328 38.328 37.422 0.906 RESID 453 (F): H 7.880 7.880 8.093 -0.213 RESID 454 (K): N 113.628 113.628 115.711 -2.083 RESID 454 (K): HA 4.423 4.423 4.403 0.020 RESID 454 (K): CA 54.050 54.050 53.718 0.332 RESID 454 (K): CB 37.833 37.833 36.927 0.906 RESID 454 (K): H 6.384 6.384 7.118 -0.734 RESID 455 (Y): N 117.756 117.756 117.260 0.496 RESID 455 (Y): HA 5.111 5.111 5.067 0.044 RESID 455 (Y): CA 58.616 58.616 58.730 -0.114 RESID 455 (Y): CB 39.956 39.956 39.618 0.338 RESID 455 (Y): H 7.100 7.100 8.599 -1.499 RESID 456 (F): N 117.529 117.529 117.366 0.163 RESID 456 (F): HA 6.342 6.342 5.103 1.239 RESID 456 (F): CA 57.017 57.017 56.699 0.318 RESID 456 (F): CB 45.138 45.138 43.968 1.171 RESID 456 (F): H 9.527 9.527 9.071 0.456 RESID 457 (C): N 119.575 119.575 117.290 2.285 RESID 457 (C): HA 5.435 5.435 5.259 0.176 RESID 457 (C): CA 58.044 58.044 56.846 1.198 RESID 457 (C): CB 32.277 32.277 31.167 1.110 RESID 457 (C): H 9.710 9.710 8.989 0.721 RESID 458 (R): N 120.479 120.479 120.903 -0.424 RESID 458 (R): HA 3.750 3.750 3.845 -0.095 RESID 458 (R): CA 60.863 60.863 58.901 1.962 RESID 458 (R): CB 30.407 30.407 29.616 0.791 RESID 458 (R): H 9.300 9.300 8.917 0.383 RESID 459 (S): N 114.502 114.502 114.979 -0.477 RESID 459 (S): HA 4.424 4.424 3.985 0.439 RESID 459 (S): CA 62.116 62.116 61.255 0.861 RESID 459 (S): CB 62.828 62.828 63.241 -0.413 RESID 459 (S): H 8.482 8.482 7.742 0.740 RESID 460 (C): N 126.957 126.957 117.224 9.733 RESID 460 (C): HA 4.402 4.402 4.211 0.191 RESID 460 (C): CA 65.041 65.041 58.796 6.245 RESID 460 (C): CB 30.694 30.694 26.336 4.358 RESID 460 (C): H 9.474 9.474 7.421 2.053 RESID 461 (W): N 121.032 121.032 123.591 -2.559 RESID 461 (W): HA 3.259 3.259 3.987 -0.728 RESID 461 (W): CA 62.794 62.794 60.574 2.220 RESID 461 (W): CB 27.672 27.672 29.062 -1.390 RESID 461 (W): H 9.553 9.553 8.568 0.985 RESID 462 (H): N 119.358 119.358 115.428 3.930 RESID 462 (H): HA 4.280 4.280 4.478 -0.198 RESID 462 (H): CA 59.828 59.828 58.984 0.844 RESID 462 (H): CB 30.330 30.330 29.041 1.289 RESID 462 (H): H 8.007 8.007 7.423 0.584 RESID 463 (W): N 121.005 121.005 116.691 4.314 RESID 463 (W): HA 4.179 4.179 4.650 -0.471 RESID 463 (W): CA 60.915 60.915 57.488 3.427 RESID 463 (W): CB 28.556 28.556 29.023 -0.467 RESID 463 (W): H 8.146 8.146 7.245 0.901 RESID 464 (R): N 117.937 117.937 116.137 1.800 RESID 464 (R): HA 3.160 3.160 4.188 -1.028 RESID 464 (R): CA 57.153 57.153 55.723 1.430 RESID 464 (R): CB 29.998 29.998 29.661 0.337 RESID 464 (R): H 8.136 8.136 7.131 1.005 RESID 465 (H): N 109.139 109.139 115.801 -6.662 RESID 465 (H): HA 3.729 3.729 4.576 -0.847 RESID 465 (H): CA 58.797 58.797 54.284 4.513 RESID 465 (H): CB 25.377 25.377 29.629 -4.252 RESID 465 (H): H 7.359 7.359 7.365 -0.006 RESID 466 (S): N 112.123 112.123 116.092 -3.969 RESID 466 (S): HA 4.273 4.273 4.209 0.064 RESID 466 (S): CA 58.999 58.999 61.020 -2.021 RESID 466 (S): CB 63.431 63.431 63.418 0.013 RESID 466 (S): H 6.897 6.897 8.353 -1.456 RESID 467 (M): N 121.282 121.282 117.086 4.196 RESID 467 (M): HA 4.133 4.133 4.729 -0.596 RESID 467 (M): CA 55.435 55.435 54.985 0.450 RESID 467 (M): CB 33.206 33.206 34.495 -1.289 RESID 467 (M): H 6.766 6.766 7.377 -0.611 RESID 468 (E): N 122.864 122.864 120.674 2.190 RESID 468 (E): HA 3.754 3.754 4.129 -0.375 RESID 468 (E): CA 58.708 58.708 58.463 0.245 RESID 468 (E): CB 29.457 29.457 29.423 0.034 RESID 468 (E): H 8.455 8.455 8.928 -0.473 RESID 469 (G): N 112.643 112.643 106.847 5.796 RESID 469 (G): CA 45.398 45.398 45.983 -0.584 RESID 469 (G): H 8.893 8.893 8.165 0.728 RESID 470 (L): N 118.167 118.167 118.264 -0.097 RESID 470 (L): HA 3.862 3.862 4.477 -0.615 RESID 470 (L): CA 54.284 54.284 53.283 1.001 RESID 470 (L): CB 42.923 42.923 41.533 1.390 RESID 470 (L): H 7.642 7.642 7.238 0.404 RESID 471 (R): N 115.958 115.958 119.244 -3.286 RESID 471 (R): HA 4.328 4.328 4.078 0.250 RESID 471 (R): CA 58.357 58.357 57.038 1.319 RESID 471 (R): CB 30.183 30.183 29.421 0.762 RESID 471 (R): H 7.256 7.256 7.431 -0.175 RESID 472 (H): N 113.710 113.710 112.849 0.861 RESID 472 (H): HA 4.635 4.635 4.612 0.023 RESID 472 (H): CA 56.199 56.199 55.801 0.398 RESID 472 (H): CB 30.157 30.157 29.596 0.561 RESID 472 (H): H 8.410 8.410 8.200 0.210 RESID 473 (H): N 122.456 122.456 119.979 2.477 RESID 473 (H): HA 4.418 4.418 4.410 0.008 RESID 473 (H): CA 55.485 55.485 56.316 -0.831 RESID 473 (H): CB 31.291 31.291 30.801 0.490 RESID 473 (H): H 6.899 6.899 7.155 -0.256 RESID 474 (S): N 117.590 117.590 116.946 0.644 RESID 474 (S): HA 5.065 5.065 4.940 0.125 RESID 474 (S): CA 55.164 55.164 55.711 -0.547 RESID 474 (S): CB 64.749 64.749 65.219 -0.470 RESID 474 (S): H 8.600 8.600 8.728 -0.128 RESID 475 (P): HA 4.258 4.258 4.697 -0.439 RESID 475 (P): CA 62.975 62.975 62.198 0.777 RESID 475 (P): CB 31.696 31.696 31.644 0.052 RESID 476 (L): N 123.672 123.672 124.563 -0.891 RESID 476 (L): CB 44.146 44.146 43.820 0.326 RESID 476 (L): H 8.843 8.843 9.024 -0.181 RESID 477 (M): N 122.428 122.428 120.257 2.171 RESID 477 (M): HA 4.918 4.918 4.687 0.231 RESID 477 (M): CA 54.604 54.604 56.705 -2.101 RESID 477 (M): CB 34.225 34.225 33.681 0.544 RESID 477 (M): H 8.564 8.564 8.498 0.066 RESID 478 (R): N 123.419 123.419 121.315 2.104 RESID 478 (R): CB 32.024 32.024 31.373 0.651 RESID 478 (R): H 8.825 8.825 8.843 -0.018 RESID 481 (K): N 122.000 122.000 122.288 -0.288 RESID 481 (K): H 8.284 8.284 8.478 -0.194 RESID 482 (N): N 119.466 119.466 120.621 -1.155 RESID 482 (N): H 8.379 8.379 8.652 -0.273 RESID 483 (R): N 121.400 121.400 118.951 2.449 RESID 483 (R): H 8.302 8.302 8.496 -0.194 RESID 485 (S): N 115.800 115.800 117.655 -1.855 RESID 485 (S): H 8.112 8.112 8.519 -0.407 N HA C CA CB H RESID 428 (P): ----- -0.129 ----- 0.799 -0.161 ----- RESID 429 (Y): 3.111 -0.152 ----- 0.977 -2.555 0.280 RESID 430 (L): -0.189 -0.128 ----- -1.550 0.345 -1.194 RESID 431 (E): 3.157 ----- ----- ----- ----- -0.289 RESID 432 (D): ----- -0.464 ----- -0.603 -1.476 ----- RESID 433 (S): 1.225 -0.350 ----- -0.539 0.682 -0.152 RESID 434 (L): 0.453 0.243 ----- -0.991 0.623 0.820 RESID 435 (C): 2.455 -0.441 ----- 0.457 5.146 0.450 RESID 436 (H): 5.756 -0.140 ----- 1.834 2.454 0.834 RESID 437 (I): 4.614 -0.255 ----- -0.346 -4.160 1.020 RESID 438 (C): 1.553 -0.091 ----- ----- 2.610 0.071 RESID 439 (S): 0.071 0.229 ----- -0.108 1.674 -1.257 RESID 440 (S): -1.003 0.218 ----- -0.407 1.117 0.223 RESID 441 (Q): -0.840 0.070 ----- -0.167 1.312 -0.335 RESID 442 (P): ----- 0.162 ----- 0.132 0.893 ----- RESID 443 (G): 3.986 ----- ----- 1.522 ----- 0.855 RESID 444 (P): ----- 0.218 ----- -0.769 1.281 ----- RESID 445 (F): 0.090 -0.433 ----- -0.196 -2.979 0.085 RESID 446 (F): 5.181 -0.362 ----- 0.143 -1.477 0.917 RESID 447 (C): 2.134 -0.300 ----- 0.926 1.326 -0.309 RESID 448 (R): -0.322 -0.559 ----- 0.290 0.536 -0.158 RESID 449 (D): 3.579 -0.431 ----- 1.292 2.253 0.657 RESID 450 (Q): 5.056 -0.266 ----- 0.791 0.711 -0.194 RESID 451 (V): 2.277 -0.081 ----- 1.332 -0.157 0.836 RESID 452 (C): 2.216 -0.362 ----- -0.308 2.532 0.362 RESID 453 (F): 8.330 0.099 ----- 0.518 0.906 -0.213 RESID 454 (K): -2.083 0.020 ----- 0.332 0.906 -0.734 RESID 455 (Y): 0.496 0.044 ----- -0.114 0.338 -1.499 RESID 456 (F): 0.163 1.239 ----- 0.318 1.171 0.456 RESID 457 (C): 2.285 0.176 ----- 1.198 1.110 0.721 RESID 458 (R): -0.424 -0.095 ----- 1.962 0.791 0.383 RESID 459 (S): -0.477 0.439 ----- 0.861 -0.413 0.740 RESID 460 (C): 9.733 0.191 ----- 6.245 4.358 2.053 RESID 461 (W): -2.559 -0.728 ----- 2.220 -1.390 0.985 RESID 462 (H): 3.930 -0.198 ----- 0.844 1.289 0.584 RESID 463 (W): 4.314 -0.471 ----- 3.427 -0.467 0.901 RESID 464 (R): 1.800 -1.028 ----- 1.430 0.337 1.005 RESID 465 (H): -6.662 -0.847 ----- 4.513 -4.252 -0.006 RESID 466 (S): -3.969 0.064 ----- -2.021 0.013 -1.456 RESID 467 (M): 4.196 -0.596 ----- 0.450 -1.289 -0.611 RESID 468 (E): 2.190 -0.375 ----- 0.245 0.034 -0.473 RESID 469 (G): 5.796 ----- ----- -0.584 ----- 0.728 RESID 470 (L): -0.097 -0.615 ----- 1.001 1.390 0.404 RESID 471 (R): -3.286 0.250 ----- 1.319 0.762 -0.175 RESID 472 (H): 0.861 0.023 ----- 0.398 0.561 0.210 RESID 473 (H): 2.477 0.008 ----- -0.831 0.490 -0.256 RESID 474 (S): 0.644 0.125 ----- -0.547 -0.470 -0.128 RESID 475 (P): ----- -0.439 ----- 0.777 0.052 ----- RESID 476 (L): -0.891 ----- ----- ----- 0.326 -0.181 RESID 477 (M): 2.171 0.231 ----- -2.101 0.544 0.066 RESID 478 (R): 2.104 ----- ----- ----- 0.651 -0.018 RESID 481 (K): -0.288 ----- ----- ----- ----- -0.194 RESID 482 (N): -1.155 ----- ----- ----- ----- -0.273 RESID 483 (R): 2.449 ----- ----- ----- ----- -0.194 RESID 485 (S): -1.855 ----- ----- ----- ----- -0.407 DATA CS_STAT_INFO N RMS: 3.300 ppm Count: 51 Average Difference: -1.455 +/- 2.991 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 51 Average Difference: 0.150 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.563 ppm Count: 48 Average Difference: -0.532 +/- 1.485 ppm DATA CS_STAT_INFO CB RMS: 1.760 ppm Count: 49 Average Difference: -0.423 +/- 1.726 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 51 Average Difference: -0.112 +/- 0.691 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 122.300 3.479 RESID 427 (D): HA 4.829 4.829 5.023 -0.194 RESID 427 (D): CA 52.150 52.150 52.724 -0.574 RESID 427 (D): CB 41.537 41.537 43.746 -2.209 RESID 427 (D): H 8.293 8.293 8.439 -0.146 RESID 428 (P): HA 4.229 4.229 4.155 0.074 RESID 428 (P): CA 63.337 63.337 64.328 -0.991 RESID 428 (P): CB 32.019 32.019 32.116 -0.097 RESID 429 (Y): N 119.152 119.152 117.342 1.810 RESID 429 (Y): HA 4.421 4.421 4.398 0.023 RESID 429 (Y): CA 57.961 57.961 57.735 0.226 RESID 429 (Y): CB 37.968 37.968 38.421 -0.453 RESID 429 (Y): H 8.136 8.136 7.704 0.432 RESID 430 (L): N 122.733 122.733 120.457 2.276 RESID 430 (L): HA 4.205 4.205 4.383 -0.178 RESID 430 (L): CA 54.950 54.950 53.681 1.269 RESID 430 (L): CB 42.474 42.474 43.782 -1.308 RESID 430 (L): H 7.596 7.596 7.543 0.053 RESID 431 (E): N 120.614 120.614 123.256 -2.642 RESID 431 (E): H 8.157 8.157 8.658 -0.501 RESID 432 (D): HA 4.387 4.387 4.528 -0.141 RESID 432 (D): CA 54.365 54.365 55.325 -0.960 RESID 432 (D): CB 41.027 41.027 41.082 -0.055 RESID 433 (S): N 116.511 116.511 115.321 1.190 RESID 433 (S): HA 4.222 4.222 4.183 0.039 RESID 433 (S): CA 57.811 57.811 57.840 -0.029 RESID 433 (S): CB 64.342 64.342 64.028 0.314 RESID 433 (S): H 7.926 7.926 7.519 0.407 RESID 434 (L): N 124.239 124.239 122.636 1.603 RESID 434 (L): HA 4.301 4.301 4.156 0.145 RESID 434 (L): CA 54.780 54.780 55.536 -0.756 RESID 434 (L): CB 43.682 43.682 43.056 0.626 RESID 434 (L): H 8.161 8.161 7.100 1.061 RESID 435 (C): N 121.658 121.658 122.205 -0.547 RESID 435 (C): HA 3.767 3.767 4.447 -0.680 RESID 435 (C): CA 60.505 60.505 59.248 1.257 RESID 435 (C): CB 31.833 31.833 27.489 4.344 RESID 435 (C): H 8.341 8.341 8.055 0.286 RESID 436 (H): N 129.654 129.654 129.383 0.271 RESID 436 (H): HA 4.436 4.436 4.582 -0.146 RESID 436 (H): CA 58.775 58.775 57.836 0.939 RESID 436 (H): CB 32.431 32.431 30.052 2.379 RESID 436 (H): H 9.087 9.087 8.945 0.142 RESID 437 (I): N 121.647 121.647 117.306 4.341 RESID 437 (I): HA 4.122 4.122 4.387 -0.265 RESID 437 (I): CA 61.632 61.632 62.097 -0.465 RESID 437 (I): CB 35.149 35.149 39.411 -4.262 RESID 437 (I): H 9.294 9.294 7.867 1.427 RESID 438 (C): N 118.756 118.756 117.978 0.778 RESID 438 (C): HA 4.719 4.719 4.839 -0.120 RESID 438 (C): CB 31.931 31.931 29.668 2.263 RESID 438 (C): H 8.503 8.503 7.946 0.557 RESID 439 (S): N 116.341 116.341 117.030 -0.689 RESID 439 (S): HA 4.348 4.348 4.140 0.208 RESID 439 (S): CA 60.131 60.131 59.821 0.310 RESID 439 (S): CB 62.642 62.642 61.298 1.344 RESID 439 (S): H 7.561 7.561 8.349 -0.788 RESID 440 (S): N 113.455 113.455 112.897 0.558 RESID 440 (S): HA 4.777 4.777 4.549 0.228 RESID 440 (S): CA 58.703 58.703 58.988 -0.285 RESID 440 (S): CB 65.681 65.681 64.258 1.423 RESID 440 (S): H 8.272 8.272 8.462 -0.190 RESID 441 (Q): N 118.674 118.674 119.619 -0.945 RESID 441 (Q): HA 4.865 4.865 4.789 0.076 RESID 441 (Q): CA 52.802 52.802 53.349 -0.547 RESID 441 (Q): CB 30.560 30.560 29.512 1.048 RESID 441 (Q): H 7.355 7.355 7.515 -0.160 RESID 442 (P): HA 4.349 4.349 4.399 -0.050 RESID 442 (P): CA 63.693 63.693 63.500 0.193 RESID 442 (P): CB 32.549 32.549 31.899 0.650 RESID 443 (G): N 110.126 110.126 105.752 4.374 RESID 443 (G): CA 46.097 46.097 44.583 1.514 RESID 443 (G): H 8.819 8.819 7.882 0.937 RESID 444 (P): HA 4.387 4.387 4.179 0.208 RESID 444 (P): CA 63.025 63.025 63.898 -0.873 RESID 444 (P): CB 32.737 32.737 31.594 1.143 RESID 445 (F): N 116.262 116.262 117.167 -0.905 RESID 445 (F): HA 4.962 4.962 5.112 -0.150 RESID 445 (F): CA 56.014 56.014 56.599 -0.585 RESID 445 (F): CB 40.028 40.028 43.476 -3.448 RESID 445 (F): H 8.066 8.066 7.971 0.095 RESID 446 (F): N 126.081 126.081 121.307 4.774 RESID 446 (F): HA 5.050 5.050 5.387 -0.337 RESID 446 (F): CA 56.775 56.775 56.352 0.423 RESID 446 (F): CB 41.731 41.731 43.348 -1.617 RESID 446 (F): H 9.446 9.446 8.609 0.837 RESID 447 (C): N 128.746 128.746 124.714 4.032 RESID 447 (C): HA 4.874 4.874 4.884 -0.010 RESID 447 (C): CA 58.263 58.263 57.024 1.239 RESID 447 (C): CB 30.994 30.994 30.376 0.618 RESID 447 (C): H 7.729 7.729 7.486 0.243 RESID 448 (R): N 125.530 125.530 128.187 -2.657 RESID 448 (R): HA 4.080 4.080 4.855 -0.775 RESID 448 (R): CA 55.854 55.854 55.332 0.522 RESID 448 (R): CB 31.200 31.200 30.798 0.402 RESID 448 (R): H 8.783 8.783 8.682 0.101 RESID 449 (D): N 123.969 123.969 122.880 1.089 RESID 449 (D): HA 4.155 4.155 4.731 -0.576 RESID 449 (D): CA 56.118 56.118 52.700 3.418 RESID 449 (D): CB 43.634 43.634 44.185 -0.551 RESID 449 (D): H 8.117 8.117 8.281 -0.164 RESID 450 (Q): N 125.410 125.410 118.578 6.832 RESID 450 (Q): HA 3.832 3.832 4.120 -0.288 RESID 450 (Q): CA 59.127 59.127 57.745 1.382 RESID 450 (Q): CB 28.699 28.699 28.904 -0.205 RESID 450 (Q): H 8.670 8.670 8.688 -0.018 RESID 451 (V): N 113.164 113.164 109.910 3.254 RESID 451 (V): HA 4.240 4.240 4.354 -0.114 RESID 451 (V): CA 63.199 63.199 61.851 1.348 RESID 451 (V): CB 31.439 31.439 33.376 -1.937 RESID 451 (V): H 8.591 8.591 7.492 1.099 RESID 452 (C): N 120.986 120.986 119.623 1.363 RESID 452 (C): HA 4.502 4.502 5.029 -0.527 RESID 452 (C): CA 60.474 60.474 58.937 1.537 RESID 452 (C): CB 31.715 31.715 29.844 1.871 RESID 452 (C): H 7.963 7.963 7.477 0.486 RESID 453 (F): N 129.406 129.406 124.264 5.142 RESID 453 (F): HA 4.121 4.121 4.779 -0.658 RESID 453 (F): CA 59.700 59.700 57.855 1.845 RESID 453 (F): CB 38.328 38.328 39.579 -1.251 RESID 453 (F): H 7.880 7.880 8.810 -0.930 RESID 454 (K): N 113.628 113.628 118.859 -5.231 RESID 454 (K): HA 4.423 4.423 4.120 0.303 RESID 454 (K): CA 54.050 54.050 53.698 0.352 RESID 454 (K): CB 37.833 37.833 36.340 1.494 RESID 454 (K): H 6.384 6.384 7.241 -0.857 RESID 455 (Y): N 117.756 117.756 117.144 0.612 RESID 455 (Y): HA 5.111 5.111 5.046 0.065 RESID 455 (Y): CA 58.616 58.616 58.667 -0.051 RESID 455 (Y): CB 39.956 39.956 40.072 -0.116 RESID 455 (Y): H 7.100 7.100 7.706 -0.606 RESID 456 (F): N 117.529 117.529 117.189 0.340 RESID 456 (F): HA 6.342 6.342 5.091 1.251 RESID 456 (F): CA 57.017 57.017 56.879 0.138 RESID 456 (F): CB 45.138 45.138 44.189 0.949 RESID 456 (F): H 9.527 9.527 9.159 0.368 RESID 457 (C): N 119.575 119.575 117.388 2.187 RESID 457 (C): HA 5.435 5.435 5.335 0.100 RESID 457 (C): CA 58.044 58.044 56.559 1.485 RESID 457 (C): CB 32.277 32.277 31.224 1.053 RESID 457 (C): H 9.710 9.710 9.028 0.682 RESID 458 (R): N 120.479 120.479 121.164 -0.685 RESID 458 (R): HA 3.750 3.750 3.832 -0.082 RESID 458 (R): CA 60.863 60.863 60.107 0.756 RESID 458 (R): CB 30.407 30.407 30.266 0.141 RESID 458 (R): H 9.300 9.300 8.987 0.313 RESID 459 (S): N 114.502 114.502 113.969 0.533 RESID 459 (S): HA 4.424 4.424 3.950 0.474 RESID 459 (S): CA 62.116 62.116 60.882 1.234 RESID 459 (S): CB 62.828 62.828 62.978 -0.150 RESID 459 (S): H 8.482 8.482 8.260 0.222 RESID 460 (C): N 126.957 126.957 116.574 10.383 RESID 460 (C): HA 4.402 4.402 4.222 0.180 RESID 460 (C): CA 65.041 65.041 58.052 6.989 RESID 460 (C): CB 30.694 30.694 26.634 4.060 RESID 460 (C): H 9.474 9.474 7.424 2.050 RESID 461 (W): N 121.032 121.032 123.897 -2.865 RESID 461 (W): HA 3.259 3.259 3.917 -0.658 RESID 461 (W): CA 62.794 62.794 60.798 1.996 RESID 461 (W): CB 27.672 27.672 28.849 -1.177 RESID 461 (W): H 9.553 9.553 8.360 1.193 RESID 462 (H): N 119.358 119.358 114.828 4.530 RESID 462 (H): HA 4.280 4.280 4.425 -0.145 RESID 462 (H): CA 59.828 59.828 59.358 0.470 RESID 462 (H): CB 30.330 30.330 29.529 0.801 RESID 462 (H): H 8.007 8.007 7.330 0.677 RESID 463 (W): N 121.005 121.005 119.111 1.894 RESID 463 (W): HA 4.179 4.179 4.555 -0.376 RESID 463 (W): CA 60.915 60.915 59.215 1.700 RESID 463 (W): CB 28.556 28.556 28.479 0.077 RESID 463 (W): H 8.146 8.146 7.476 0.670 RESID 464 (R): N 117.937 117.937 116.917 1.020 RESID 464 (R): HA 3.160 3.160 4.125 -0.965 RESID 464 (R): CA 57.153 57.153 55.876 1.277 RESID 464 (R): CB 29.998 29.998 30.105 -0.107 RESID 464 (R): H 8.136 8.136 7.033 1.103 RESID 465 (H): N 109.139 109.139 114.716 -5.577 RESID 465 (H): HA 3.729 3.729 4.447 -0.718 RESID 465 (H): CA 58.797 58.797 55.716 3.081 RESID 465 (H): CB 25.377 25.377 31.153 -5.776 RESID 465 (H): H 7.359 7.359 7.615 -0.256 RESID 466 (S): N 112.123 112.123 116.618 -4.495 RESID 466 (S): HA 4.273 4.273 4.347 -0.074 RESID 466 (S): CA 58.999 58.999 59.723 -0.724 RESID 466 (S): CB 63.431 63.431 63.217 0.214 RESID 466 (S): H 6.897 6.897 8.019 -1.122 RESID 467 (M): N 121.282 121.282 118.717 2.565 RESID 467 (M): HA 4.133 4.133 4.534 -0.401 RESID 467 (M): CA 55.435 55.435 56.226 -0.791 RESID 467 (M): CB 33.206 33.206 33.607 -0.401 RESID 467 (M): H 6.766 6.766 7.857 -1.091 RESID 468 (E): N 122.864 122.864 119.077 3.787 RESID 468 (E): HA 3.754 3.754 4.184 -0.430 RESID 468 (E): CA 58.708 58.708 57.594 1.114 RESID 468 (E): CB 29.457 29.457 28.953 0.504 RESID 468 (E): H 8.455 8.455 8.840 -0.385 RESID 469 (G): N 112.643 112.643 107.395 5.248 RESID 469 (G): CA 45.398 45.398 45.418 -0.020 RESID 469 (G): H 8.893 8.893 7.839 1.054 RESID 470 (L): N 118.167 118.167 118.977 -0.810 RESID 470 (L): HA 3.862 3.862 4.412 -0.550 RESID 470 (L): CA 54.284 54.284 53.592 0.692 RESID 470 (L): CB 42.923 42.923 42.544 0.379 RESID 470 (L): H 7.642 7.642 7.301 0.341 RESID 471 (R): N 115.958 115.958 118.755 -2.797 RESID 471 (R): HA 4.328 4.328 4.173 0.155 RESID 471 (R): CA 58.357 58.357 57.488 0.869 RESID 471 (R): CB 30.183 30.183 29.503 0.680 RESID 471 (R): H 7.256 7.256 7.708 -0.452 RESID 472 (H): N 113.710 113.710 112.968 0.742 RESID 472 (H): HA 4.635 4.635 4.655 -0.020 RESID 472 (H): CA 56.199 56.199 55.267 0.932 RESID 472 (H): CB 30.157 30.157 29.540 0.617 RESID 472 (H): H 8.410 8.410 8.001 0.409 RESID 473 (H): N 122.456 122.456 120.758 1.698 RESID 473 (H): HA 4.418 4.418 4.369 0.049 RESID 473 (H): CA 55.485 55.485 56.085 -0.600 RESID 473 (H): CB 31.291 31.291 30.304 0.987 RESID 473 (H): H 6.899 6.899 7.029 -0.130 RESID 474 (S): N 117.590 117.590 116.519 1.071 RESID 474 (S): HA 5.065 5.065 4.930 0.135 RESID 474 (S): CA 55.164 55.164 55.724 -0.560 RESID 474 (S): CB 64.749 64.749 65.410 -0.661 RESID 474 (S): H 8.600 8.600 8.489 0.111 RESID 475 (P): HA 4.258 4.258 4.363 -0.105 RESID 475 (P): CA 62.975 62.975 62.670 0.305 RESID 475 (P): CB 31.696 31.696 32.174 -0.478 RESID 476 (L): N 123.672 123.672 121.667 2.005 RESID 476 (L): CB 44.146 44.146 45.758 -1.612 RESID 476 (L): H 8.843 8.843 7.953 0.890 RESID 477 (M): N 122.428 122.428 118.696 3.732 RESID 477 (M): HA 4.918 4.918 4.805 0.113 RESID 477 (M): CA 54.604 54.604 55.772 -1.168 RESID 477 (M): CB 34.225 34.225 33.994 0.231 RESID 477 (M): H 8.564 8.564 8.736 -0.172 RESID 478 (R): N 123.419 123.419 119.415 4.004 RESID 478 (R): CB 32.024 32.024 28.901 3.123 RESID 478 (R): H 8.825 8.825 8.387 0.438 RESID 481 (K): N 122.000 122.000 120.520 1.480 RESID 481 (K): H 8.284 8.284 8.406 -0.122 RESID 482 (N): N 119.466 119.466 119.169 0.297 RESID 482 (N): H 8.379 8.379 8.564 -0.185 RESID 483 (R): N 121.400 121.400 119.134 2.266 RESID 483 (R): H 8.302 8.302 8.635 -0.333 RESID 485 (S): N 115.800 115.800 114.647 1.153 RESID 485 (S): H 8.112 8.112 7.677 0.435 N HA C CA CB H RESID 428 (P): ----- 0.074 ----- -0.991 -0.097 ----- RESID 429 (Y): 1.810 0.023 ----- 0.226 -0.453 0.432 RESID 430 (L): 2.276 -0.178 ----- 1.269 -1.308 0.053 RESID 431 (E): -2.642 ----- ----- ----- ----- -0.501 RESID 432 (D): ----- -0.141 ----- -0.960 -0.055 ----- RESID 433 (S): 1.190 0.039 ----- -0.029 0.314 0.407 RESID 434 (L): 1.603 0.145 ----- -0.756 0.626 1.061 RESID 435 (C): -0.547 -0.680 ----- 1.257 4.344 0.286 RESID 436 (H): 0.271 -0.146 ----- 0.939 2.379 0.142 RESID 437 (I): 4.341 -0.265 ----- -0.465 -4.262 1.427 RESID 438 (C): 0.778 -0.120 ----- ----- 2.263 0.557 RESID 439 (S): -0.689 0.208 ----- 0.310 1.344 -0.788 RESID 440 (S): 0.558 0.228 ----- -0.285 1.423 -0.190 RESID 441 (Q): -0.945 0.076 ----- -0.547 1.048 -0.160 RESID 442 (P): ----- -0.050 ----- 0.193 0.650 ----- RESID 443 (G): 4.374 ----- ----- 1.514 ----- 0.937 RESID 444 (P): ----- 0.208 ----- -0.873 1.143 ----- RESID 445 (F): -0.905 -0.150 ----- -0.585 -3.448 0.095 RESID 446 (F): 4.774 -0.337 ----- 0.423 -1.617 0.837 RESID 447 (C): 4.032 -0.010 ----- 1.239 0.618 0.243 RESID 448 (R): -2.657 -0.775 ----- 0.522 0.402 0.101 RESID 449 (D): 1.089 -0.576 ----- 3.418 -0.551 -0.164 RESID 450 (Q): 6.832 -0.288 ----- 1.382 -0.205 -0.018 RESID 451 (V): 3.254 -0.114 ----- 1.348 -1.937 1.099 RESID 452 (C): 1.363 -0.527 ----- 1.537 1.871 0.486 RESID 453 (F): 5.142 -0.658 ----- 1.845 -1.251 -0.930 RESID 454 (K): -5.231 0.303 ----- 0.352 1.494 -0.857 RESID 455 (Y): 0.612 0.065 ----- -0.051 -0.116 -0.606 RESID 456 (F): 0.340 1.251 ----- 0.138 0.949 0.368 RESID 457 (C): 2.187 0.100 ----- 1.485 1.053 0.682 RESID 458 (R): -0.685 -0.082 ----- 0.756 0.141 0.313 RESID 459 (S): 0.533 0.474 ----- 1.234 -0.150 0.222 RESID 460 (C): 10.383 0.180 ----- 6.989 4.060 2.050 RESID 461 (W): -2.865 -0.658 ----- 1.996 -1.177 1.193 RESID 462 (H): 4.530 -0.145 ----- 0.470 0.801 0.677 RESID 463 (W): 1.894 -0.376 ----- 1.700 0.077 0.670 RESID 464 (R): 1.020 -0.965 ----- 1.277 -0.107 1.103 RESID 465 (H): -5.577 -0.718 ----- 3.081 -5.776 -0.256 RESID 466 (S): -4.495 -0.074 ----- -0.724 0.214 -1.122 RESID 467 (M): 2.565 -0.401 ----- -0.791 -0.401 -1.091 RESID 468 (E): 3.787 -0.430 ----- 1.114 0.504 -0.385 RESID 469 (G): 5.248 ----- ----- -0.020 ----- 1.054 RESID 470 (L): -0.810 -0.550 ----- 0.692 0.379 0.341 RESID 471 (R): -2.797 0.155 ----- 0.869 0.680 -0.452 RESID 472 (H): 0.742 -0.020 ----- 0.932 0.617 0.409 RESID 473 (H): 1.698 0.049 ----- -0.600 0.987 -0.130 RESID 474 (S): 1.071 0.135 ----- -0.560 -0.661 0.111 RESID 475 (P): ----- -0.105 ----- 0.305 -0.478 ----- RESID 476 (L): 2.005 ----- ----- ----- -1.612 0.890 RESID 477 (M): 3.732 0.113 ----- -1.168 0.231 -0.172 RESID 478 (R): 4.004 ----- ----- ----- 3.123 0.438 RESID 481 (K): 1.480 ----- ----- ----- ----- -0.122 RESID 482 (N): 0.297 ----- ----- ----- ----- -0.185 RESID 483 (R): 2.266 ----- ----- ----- ----- -0.333 RESID 485 (S): 1.153 ----- ----- ----- ----- 0.435 DATA CS_STAT_INFO N RMS: 3.242 ppm Count: 51 Average Difference: -1.331 +/- 2.985 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 51 Average Difference: 0.155 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.530 ppm Count: 48 Average Difference: -0.642 +/- 1.403 ppm DATA CS_STAT_INFO CB RMS: 1.794 ppm Count: 49 Average Difference: -0.120 +/- 1.808 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 51 Average Difference: -0.206 +/- 0.663 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 122.831 2.948 RESID 427 (D): HA 4.829 4.829 4.880 -0.051 RESID 427 (D): CA 52.150 52.150 53.506 -1.356 RESID 427 (D): CB 41.537 41.537 41.557 -0.020 RESID 427 (D): H 8.293 8.293 8.478 -0.185 RESID 428 (P): HA 4.229 4.229 4.294 -0.065 RESID 428 (P): CA 63.337 63.337 63.967 -0.630 RESID 428 (P): CB 32.019 32.019 32.074 -0.055 RESID 429 (Y): N 119.152 119.152 119.578 -0.426 RESID 429 (Y): HA 4.421 4.421 4.654 -0.233 RESID 429 (Y): CA 57.961 57.961 57.863 0.098 RESID 429 (Y): CB 37.968 37.968 39.614 -1.646 RESID 429 (Y): H 8.136 8.136 7.548 0.588 RESID 430 (L): N 122.733 122.733 126.871 -4.138 RESID 430 (L): HA 4.205 4.205 4.254 -0.049 RESID 430 (L): CA 54.950 54.950 54.867 0.083 RESID 430 (L): CB 42.474 42.474 44.332 -1.858 RESID 430 (L): H 7.596 7.596 8.055 -0.459 RESID 431 (E): N 120.614 120.614 122.302 -1.688 RESID 431 (E): H 8.157 8.157 8.134 0.023 RESID 432 (D): HA 4.387 4.387 4.613 -0.226 RESID 432 (D): CA 54.365 54.365 53.873 0.492 RESID 432 (D): CB 41.027 41.027 41.859 -0.832 RESID 433 (S): N 116.511 116.511 117.246 -0.735 RESID 433 (S): HA 4.222 4.222 4.414 -0.192 RESID 433 (S): CA 57.811 57.811 58.934 -1.123 RESID 433 (S): CB 64.342 64.342 63.602 0.740 RESID 433 (S): H 7.926 7.926 8.318 -0.392 RESID 434 (L): N 124.239 124.239 120.148 4.091 RESID 434 (L): HA 4.301 4.301 4.615 -0.314 RESID 434 (L): CA 54.780 54.780 52.948 1.832 RESID 434 (L): CB 43.682 43.682 42.605 1.077 RESID 434 (L): H 8.161 8.161 7.702 0.459 RESID 435 (C): N 121.658 121.658 120.758 0.900 RESID 435 (C): HA 3.767 3.767 4.430 -0.663 RESID 435 (C): CA 60.505 60.505 59.201 1.304 RESID 435 (C): CB 31.833 31.833 28.010 3.823 RESID 435 (C): H 8.341 8.341 8.419 -0.078 RESID 436 (H): N 129.654 129.654 128.766 0.888 RESID 436 (H): HA 4.436 4.436 4.593 -0.157 RESID 436 (H): CA 58.775 58.775 57.580 1.195 RESID 436 (H): CB 32.431 32.431 29.816 2.615 RESID 436 (H): H 9.087 9.087 8.801 0.286 RESID 437 (I): N 121.647 121.647 117.294 4.353 RESID 437 (I): HA 4.122 4.122 4.393 -0.271 RESID 437 (I): CA 61.632 61.632 62.144 -0.512 RESID 437 (I): CB 35.149 35.149 39.420 -4.271 RESID 437 (I): H 9.294 9.294 7.895 1.399 RESID 438 (C): N 118.756 118.756 118.599 0.157 RESID 438 (C): HA 4.719 4.719 4.821 -0.102 RESID 438 (C): CB 31.931 31.931 29.477 2.454 RESID 438 (C): H 8.503 8.503 7.907 0.596 RESID 439 (S): N 116.341 116.341 116.690 -0.349 RESID 439 (S): HA 4.348 4.348 4.139 0.209 RESID 439 (S): CA 60.131 60.131 59.800 0.331 RESID 439 (S): CB 62.642 62.642 61.617 1.024 RESID 439 (S): H 7.561 7.561 8.411 -0.850 RESID 440 (S): N 113.455 113.455 114.210 -0.755 RESID 440 (S): HA 4.777 4.777 4.519 0.258 RESID 440 (S): CA 58.703 58.703 58.649 0.054 RESID 440 (S): CB 65.681 65.681 64.116 1.565 RESID 440 (S): H 8.272 8.272 8.363 -0.091 RESID 441 (Q): N 118.674 118.674 119.009 -0.335 RESID 441 (Q): HA 4.865 4.865 4.779 0.086 RESID 441 (Q): CA 52.802 52.802 52.839 -0.037 RESID 441 (Q): CB 30.560 30.560 29.490 1.070 RESID 441 (Q): H 7.355 7.355 7.843 -0.488 RESID 442 (P): HA 4.349 4.349 4.679 -0.330 RESID 442 (P): CA 63.693 63.693 62.610 1.083 RESID 442 (P): CB 32.549 32.549 31.279 1.270 RESID 443 (G): N 110.126 110.126 112.837 -2.711 RESID 443 (G): CA 46.097 46.097 43.868 2.229 RESID 443 (G): H 8.819 8.819 7.927 0.892 RESID 444 (P): HA 4.387 4.387 4.265 0.122 RESID 444 (P): CA 63.025 63.025 63.352 -0.327 RESID 444 (P): CB 32.737 32.737 31.675 1.062 RESID 445 (F): N 116.262 116.262 117.741 -1.479 RESID 445 (F): HA 4.962 4.962 4.901 0.061 RESID 445 (F): CA 56.014 56.014 56.153 -0.139 RESID 445 (F): CB 40.028 40.028 42.267 -2.239 RESID 445 (F): H 8.066 8.066 7.611 0.455 RESID 446 (F): N 126.081 126.081 121.197 4.884 RESID 446 (F): HA 5.050 5.050 5.293 -0.243 RESID 446 (F): CA 56.775 56.775 56.538 0.237 RESID 446 (F): CB 41.731 41.731 43.115 -1.384 RESID 446 (F): H 9.446 9.446 8.473 0.973 RESID 447 (C): N 128.746 128.746 125.888 2.858 RESID 447 (C): HA 4.874 4.874 4.876 -0.002 RESID 447 (C): CA 58.263 58.263 56.981 1.282 RESID 447 (C): CB 30.994 30.994 29.529 1.465 RESID 447 (C): H 7.729 7.729 7.839 -0.110 RESID 448 (R): N 125.530 125.530 127.591 -2.061 RESID 448 (R): HA 4.080 4.080 4.803 -0.723 RESID 448 (R): CA 55.854 55.854 55.242 0.612 RESID 448 (R): CB 31.200 31.200 31.004 0.196 RESID 448 (R): H 8.783 8.783 8.734 0.049 RESID 449 (D): N 123.969 123.969 124.309 -0.340 RESID 449 (D): HA 4.155 4.155 4.635 -0.480 RESID 449 (D): CA 56.118 56.118 52.424 3.694 RESID 449 (D): CB 43.634 43.634 43.785 -0.151 RESID 449 (D): H 8.117 8.117 7.848 0.269 RESID 450 (Q): N 125.410 125.410 119.311 6.099 RESID 450 (Q): HA 3.832 3.832 4.306 -0.474 RESID 450 (Q): CA 59.127 59.127 57.989 1.138 RESID 450 (Q): CB 28.699 28.699 28.796 -0.097 RESID 450 (Q): H 8.670 8.670 8.644 0.026 RESID 451 (V): N 113.164 113.164 108.630 4.534 RESID 451 (V): HA 4.240 4.240 4.441 -0.201 RESID 451 (V): CA 63.199 63.199 61.969 1.230 RESID 451 (V): CB 31.439 31.439 33.739 -2.300 RESID 451 (V): H 8.591 8.591 7.346 1.245 RESID 452 (C): N 120.986 120.986 118.622 2.364 RESID 452 (C): HA 4.502 4.502 4.749 -0.247 RESID 452 (C): CA 60.474 60.474 58.601 1.873 RESID 452 (C): CB 31.715 31.715 28.694 3.021 RESID 452 (C): H 7.963 7.963 7.158 0.805 RESID 453 (F): N 129.406 129.406 120.846 8.560 RESID 453 (F): HA 4.121 4.121 4.670 -0.549 RESID 453 (F): CA 59.700 59.700 57.206 2.494 RESID 453 (F): CB 38.328 38.328 41.083 -2.755 RESID 453 (F): H 7.880 7.880 8.811 -0.931 RESID 454 (K): N 113.628 113.628 116.305 -2.677 RESID 454 (K): HA 4.423 4.423 4.441 -0.018 RESID 454 (K): CA 54.050 54.050 53.017 1.032 RESID 454 (K): CB 37.833 37.833 35.943 1.890 RESID 454 (K): H 6.384 6.384 7.157 -0.773 RESID 455 (Y): N 117.756 117.756 116.912 0.844 RESID 455 (Y): HA 5.111 5.111 4.865 0.246 RESID 455 (Y): CA 58.616 58.616 58.986 -0.370 RESID 455 (Y): CB 39.956 39.956 39.742 0.214 RESID 455 (Y): H 7.100 7.100 8.014 -0.914 RESID 456 (F): N 117.529 117.529 117.779 -0.250 RESID 456 (F): HA 6.342 6.342 5.159 1.183 RESID 456 (F): CA 57.017 57.017 56.752 0.265 RESID 456 (F): CB 45.138 45.138 44.246 0.892 RESID 456 (F): H 9.527 9.527 8.993 0.534 RESID 457 (C): N 119.575 119.575 116.824 2.751 RESID 457 (C): HA 5.435 5.435 5.154 0.281 RESID 457 (C): CA 58.044 58.044 56.128 1.916 RESID 457 (C): CB 32.277 32.277 31.498 0.779 RESID 457 (C): H 9.710 9.710 8.960 0.750 RESID 458 (R): N 120.479 120.479 121.946 -1.467 RESID 458 (R): HA 3.750 3.750 3.806 -0.056 RESID 458 (R): CA 60.863 60.863 60.154 0.709 RESID 458 (R): CB 30.407 30.407 30.260 0.147 RESID 458 (R): H 9.300 9.300 9.029 0.271 RESID 459 (S): N 114.502 114.502 113.895 0.607 RESID 459 (S): HA 4.424 4.424 3.940 0.484 RESID 459 (S): CA 62.116 62.116 60.869 1.247 RESID 459 (S): CB 62.828 62.828 62.959 -0.131 RESID 459 (S): H 8.482 8.482 8.226 0.256 RESID 460 (C): N 126.957 126.957 116.655 10.302 RESID 460 (C): HA 4.402 4.402 4.155 0.247 RESID 460 (C): CA 65.041 65.041 58.238 6.803 RESID 460 (C): CB 30.694 30.694 26.558 4.136 RESID 460 (C): H 9.474 9.474 7.401 2.073 RESID 461 (W): N 121.032 121.032 123.848 -2.816 RESID 461 (W): HA 3.259 3.259 4.024 -0.765 RESID 461 (W): CA 62.794 62.794 60.948 1.846 RESID 461 (W): CB 27.672 27.672 28.982 -1.310 RESID 461 (W): H 9.553 9.553 8.480 1.073 RESID 462 (H): N 119.358 119.358 115.295 4.063 RESID 462 (H): HA 4.280 4.280 4.570 -0.290 RESID 462 (H): CA 59.828 59.828 58.935 0.893 RESID 462 (H): CB 30.330 30.330 29.410 0.920 RESID 462 (H): H 8.007 8.007 7.455 0.552 RESID 463 (W): N 121.005 121.005 119.083 1.922 RESID 463 (W): HA 4.179 4.179 4.575 -0.396 RESID 463 (W): CA 60.915 60.915 59.356 1.558 RESID 463 (W): CB 28.556 28.556 28.572 -0.016 RESID 463 (W): H 8.146 8.146 7.478 0.668 RESID 464 (R): N 117.937 117.937 117.161 0.776 RESID 464 (R): HA 3.160 3.160 4.141 -0.981 RESID 464 (R): CA 57.153 57.153 56.603 0.550 RESID 464 (R): CB 29.998 29.998 30.838 -0.840 RESID 464 (R): H 8.136 8.136 7.143 0.993 RESID 465 (H): N 109.139 109.139 116.493 -7.354 RESID 465 (H): HA 3.729 3.729 4.570 -0.841 RESID 465 (H): CA 58.797 58.797 55.991 2.806 RESID 465 (H): CB 25.377 25.377 30.455 -5.078 RESID 465 (H): H 7.359 7.359 7.918 -0.559 RESID 466 (S): N 112.123 112.123 115.002 -2.879 RESID 466 (S): HA 4.273 4.273 4.341 -0.068 RESID 466 (S): CA 58.999 58.999 58.677 0.322 RESID 466 (S): CB 63.431 63.431 63.444 -0.013 RESID 466 (S): H 6.897 6.897 7.794 -0.897 RESID 467 (M): N 121.282 121.282 119.122 2.160 RESID 467 (M): HA 4.133 4.133 4.619 -0.486 RESID 467 (M): CA 55.435 55.435 56.128 -0.693 RESID 467 (M): CB 33.206 33.206 33.685 -0.479 RESID 467 (M): H 6.766 6.766 7.323 -0.557 RESID 468 (E): N 122.864 122.864 121.877 0.987 RESID 468 (E): HA 3.754 3.754 4.193 -0.439 RESID 468 (E): CA 58.708 58.708 58.074 0.634 RESID 468 (E): CB 29.457 29.457 29.166 0.291 RESID 468 (E): H 8.455 8.455 8.855 -0.400 RESID 469 (G): N 112.643 112.643 106.284 6.359 RESID 469 (G): CA 45.398 45.398 45.592 -0.194 RESID 469 (G): H 8.893 8.893 8.093 0.800 RESID 470 (L): N 118.167 118.167 118.518 -0.351 RESID 470 (L): HA 3.862 3.862 4.469 -0.607 RESID 470 (L): CA 54.284 54.284 53.175 1.109 RESID 470 (L): CB 42.923 42.923 41.672 1.251 RESID 470 (L): H 7.642 7.642 7.219 0.423 RESID 471 (R): N 115.958 115.958 119.213 -3.255 RESID 471 (R): HA 4.328 4.328 4.030 0.298 RESID 471 (R): CA 58.357 58.357 58.161 0.196 RESID 471 (R): CB 30.183 30.183 29.753 0.430 RESID 471 (R): H 7.256 7.256 8.003 -0.747 RESID 472 (H): N 113.710 113.710 113.767 -0.057 RESID 472 (H): HA 4.635 4.635 4.774 -0.139 RESID 472 (H): CA 56.199 56.199 54.966 1.233 RESID 472 (H): CB 30.157 30.157 29.235 0.922 RESID 472 (H): H 8.410 8.410 7.920 0.490 RESID 473 (H): N 122.456 122.456 120.743 1.713 RESID 473 (H): HA 4.418 4.418 4.318 0.100 RESID 473 (H): CA 55.485 55.485 56.304 -0.819 RESID 473 (H): CB 31.291 31.291 30.279 1.012 RESID 473 (H): H 6.899 6.899 7.141 -0.242 RESID 474 (S): N 117.590 117.590 116.415 1.175 RESID 474 (S): HA 5.065 5.065 4.921 0.144 RESID 474 (S): CA 55.164 55.164 56.285 -1.121 RESID 474 (S): CB 64.749 64.749 66.113 -1.364 RESID 474 (S): H 8.600 8.600 8.389 0.211 RESID 475 (P): HA 4.258 4.258 4.353 -0.095 RESID 475 (P): CA 62.975 62.975 63.034 -0.059 RESID 475 (P): CB 31.696 31.696 31.939 -0.243 RESID 476 (L): N 123.672 123.672 121.086 2.586 RESID 476 (L): CB 44.146 44.146 46.392 -2.245 RESID 476 (L): H 8.843 8.843 8.219 0.624 RESID 477 (M): N 122.428 122.428 120.641 1.787 RESID 477 (M): HA 4.918 4.918 4.939 -0.021 RESID 477 (M): CA 54.604 54.604 54.632 -0.028 RESID 477 (M): CB 34.225 34.225 36.569 -2.344 RESID 477 (M): H 8.564 8.564 8.446 0.118 RESID 478 (R): N 123.419 123.419 122.849 0.570 RESID 478 (R): CB 32.024 32.024 29.627 2.397 RESID 478 (R): H 8.825 8.825 8.870 -0.045 RESID 481 (K): N 122.000 122.000 118.379 3.621 RESID 481 (K): H 8.284 8.284 8.641 -0.357 RESID 482 (N): N 119.466 119.466 118.275 1.191 RESID 482 (N): H 8.379 8.379 8.103 0.276 RESID 483 (R): N 121.400 121.400 121.476 -0.076 RESID 483 (R): H 8.302 8.302 8.408 -0.106 RESID 485 (S): N 115.800 115.800 114.930 0.870 RESID 485 (S): H 8.112 8.112 8.347 -0.235 N HA C CA CB H RESID 428 (P): ----- -0.065 ----- -0.630 -0.055 ----- RESID 429 (Y): -0.426 -0.233 ----- 0.098 -1.646 0.588 RESID 430 (L): -4.138 -0.049 ----- 0.083 -1.858 -0.459 RESID 431 (E): -1.688 ----- ----- ----- ----- 0.023 RESID 432 (D): ----- -0.226 ----- 0.492 -0.832 ----- RESID 433 (S): -0.735 -0.192 ----- -1.123 0.740 -0.392 RESID 434 (L): 4.091 -0.314 ----- 1.832 1.077 0.459 RESID 435 (C): 0.900 -0.663 ----- 1.304 3.823 -0.078 RESID 436 (H): 0.888 -0.157 ----- 1.195 2.615 0.286 RESID 437 (I): 4.353 -0.271 ----- -0.512 -4.271 1.399 RESID 438 (C): 0.157 -0.102 ----- ----- 2.454 0.596 RESID 439 (S): -0.349 0.209 ----- 0.331 1.024 -0.850 RESID 440 (S): -0.755 0.258 ----- 0.054 1.565 -0.091 RESID 441 (Q): -0.335 0.086 ----- -0.037 1.070 -0.488 RESID 442 (P): ----- -0.330 ----- 1.083 1.270 ----- RESID 443 (G): -2.711 ----- ----- 2.229 ----- 0.892 RESID 444 (P): ----- 0.122 ----- -0.327 1.062 ----- RESID 445 (F): -1.479 0.061 ----- -0.139 -2.239 0.455 RESID 446 (F): 4.884 -0.243 ----- 0.237 -1.384 0.973 RESID 447 (C): 2.858 -0.002 ----- 1.282 1.465 -0.110 RESID 448 (R): -2.061 -0.723 ----- 0.612 0.196 0.049 RESID 449 (D): -0.340 -0.480 ----- 3.694 -0.151 0.269 RESID 450 (Q): 6.099 -0.474 ----- 1.138 -0.097 0.026 RESID 451 (V): 4.534 -0.201 ----- 1.230 -2.300 1.245 RESID 452 (C): 2.364 -0.247 ----- 1.873 3.021 0.805 RESID 453 (F): 8.560 -0.549 ----- 2.494 -2.755 -0.931 RESID 454 (K): -2.677 -0.018 ----- 1.032 1.890 -0.773 RESID 455 (Y): 0.844 0.246 ----- -0.370 0.214 -0.914 RESID 456 (F): -0.250 1.183 ----- 0.265 0.892 0.534 RESID 457 (C): 2.751 0.281 ----- 1.916 0.779 0.750 RESID 458 (R): -1.467 -0.056 ----- 0.709 0.147 0.271 RESID 459 (S): 0.607 0.484 ----- 1.247 -0.131 0.256 RESID 460 (C): 10.302 0.247 ----- 6.803 4.136 2.073 RESID 461 (W): -2.816 -0.765 ----- 1.846 -1.310 1.073 RESID 462 (H): 4.063 -0.290 ----- 0.893 0.920 0.552 RESID 463 (W): 1.922 -0.396 ----- 1.558 -0.016 0.668 RESID 464 (R): 0.776 -0.981 ----- 0.550 -0.840 0.993 RESID 465 (H): -7.354 -0.841 ----- 2.806 -5.078 -0.559 RESID 466 (S): -2.879 -0.068 ----- 0.322 -0.013 -0.897 RESID 467 (M): 2.160 -0.486 ----- -0.693 -0.479 -0.557 RESID 468 (E): 0.987 -0.439 ----- 0.634 0.291 -0.400 RESID 469 (G): 6.359 ----- ----- -0.194 ----- 0.800 RESID 470 (L): -0.351 -0.607 ----- 1.109 1.251 0.423 RESID 471 (R): -3.255 0.298 ----- 0.196 0.430 -0.747 RESID 472 (H): -0.057 -0.139 ----- 1.233 0.922 0.490 RESID 473 (H): 1.713 0.100 ----- -0.819 1.012 -0.242 RESID 474 (S): 1.175 0.144 ----- -1.121 -1.364 0.211 RESID 475 (P): ----- -0.095 ----- -0.059 -0.243 ----- RESID 476 (L): 2.586 ----- ----- ----- -2.245 0.624 RESID 477 (M): 1.787 -0.021 ----- -0.028 -2.344 0.118 RESID 478 (R): 0.570 ----- ----- ----- 2.397 -0.045 RESID 481 (K): 3.621 ----- ----- ----- ----- -0.357 RESID 482 (N): 1.191 ----- ----- ----- ----- 0.276 RESID 483 (R): -0.076 ----- ----- ----- ----- -0.106 RESID 485 (S): 0.870 ----- ----- ----- ----- -0.235 DATA CS_STAT_INFO N RMS: 3.290 ppm Count: 51 Average Difference: -0.995 +/- 3.167 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 51 Average Difference: 0.177 +/- 0.429 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.574 ppm Count: 48 Average Difference: -0.770 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 1.842 ppm Count: 49 Average Difference: -0.102 +/- 1.858 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 51 Average Difference: -0.172 +/- 0.656 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 120.979 4.800 RESID 427 (D): HA 4.829 4.829 4.983 -0.154 RESID 427 (D): CA 52.150 52.150 52.730 -0.580 RESID 427 (D): CB 41.537 41.537 43.655 -2.118 RESID 427 (D): H 8.293 8.293 8.286 0.007 RESID 428 (P): HA 4.229 4.229 4.208 0.021 RESID 428 (P): CA 63.337 63.337 63.773 -0.436 RESID 428 (P): CB 32.019 32.019 31.952 0.067 RESID 429 (Y): N 119.152 119.152 113.727 5.425 RESID 429 (Y): HA 4.421 4.421 4.233 0.188 RESID 429 (Y): CA 57.961 57.961 58.586 -0.625 RESID 429 (Y): CB 37.968 37.968 36.551 1.417 RESID 429 (Y): H 8.136 8.136 8.312 -0.176 RESID 430 (L): N 122.733 122.733 119.971 2.762 RESID 430 (L): HA 4.205 4.205 4.642 -0.437 RESID 430 (L): CA 54.950 54.950 53.868 1.082 RESID 430 (L): CB 42.474 42.474 45.401 -2.927 RESID 430 (L): H 7.596 7.596 7.530 0.066 RESID 431 (E): N 120.614 120.614 119.794 0.820 RESID 431 (E): H 8.157 8.157 8.352 -0.195 RESID 432 (D): HA 4.387 4.387 4.816 -0.429 RESID 432 (D): CA 54.365 54.365 53.897 0.468 RESID 432 (D): CB 41.027 41.027 43.265 -2.238 RESID 433 (S): N 116.511 116.511 116.652 -0.141 RESID 433 (S): HA 4.222 4.222 3.696 0.526 RESID 433 (S): CA 57.811 57.811 58.854 -1.043 RESID 433 (S): CB 64.342 64.342 63.132 1.210 RESID 433 (S): H 7.926 7.926 8.424 -0.498 RESID 434 (L): N 124.239 124.239 122.292 1.947 RESID 434 (L): HA 4.301 4.301 4.227 0.074 RESID 434 (L): CA 54.780 54.780 56.419 -1.639 RESID 434 (L): CB 43.682 43.682 42.832 0.850 RESID 434 (L): H 8.161 8.161 7.707 0.454 RESID 435 (C): N 121.658 121.658 123.388 -1.730 RESID 435 (C): HA 3.767 3.767 4.160 -0.393 RESID 435 (C): CA 60.505 60.505 59.340 1.165 RESID 435 (C): CB 31.833 31.833 27.382 4.451 RESID 435 (C): H 8.341 8.341 8.107 0.234 RESID 436 (H): N 129.654 129.654 129.184 0.470 RESID 436 (H): HA 4.436 4.436 4.529 -0.093 RESID 436 (H): CA 58.775 58.775 57.083 1.692 RESID 436 (H): CB 32.431 32.431 29.898 2.533 RESID 436 (H): H 9.087 9.087 8.653 0.434 RESID 437 (I): N 121.647 121.647 117.374 4.273 RESID 437 (I): HA 4.122 4.122 4.383 -0.261 RESID 437 (I): CA 61.632 61.632 62.095 -0.463 RESID 437 (I): CB 35.149 35.149 39.783 -4.634 RESID 437 (I): H 9.294 9.294 7.840 1.454 RESID 438 (C): N 118.756 118.756 118.265 0.491 RESID 438 (C): HA 4.719 4.719 4.848 -0.129 RESID 438 (C): CB 31.931 31.931 29.667 2.264 RESID 438 (C): H 8.503 8.503 7.942 0.561 RESID 439 (S): N 116.341 116.341 116.615 -0.274 RESID 439 (S): HA 4.348 4.348 4.159 0.189 RESID 439 (S): CA 60.131 60.131 59.872 0.259 RESID 439 (S): CB 62.642 62.642 62.071 0.571 RESID 439 (S): H 7.561 7.561 8.340 -0.779 RESID 440 (S): N 113.455 113.455 113.208 0.247 RESID 440 (S): HA 4.777 4.777 4.601 0.176 RESID 440 (S): CA 58.703 58.703 58.882 -0.179 RESID 440 (S): CB 65.681 65.681 64.047 1.634 RESID 440 (S): H 8.272 8.272 8.020 0.252 RESID 441 (Q): N 118.674 118.674 119.457 -0.783 RESID 441 (Q): HA 4.865 4.865 4.789 0.076 RESID 441 (Q): CA 52.802 52.802 53.163 -0.361 RESID 441 (Q): CB 30.560 30.560 29.088 1.472 RESID 441 (Q): H 7.355 7.355 7.956 -0.601 RESID 442 (P): HA 4.349 4.349 4.285 0.064 RESID 442 (P): CA 63.693 63.693 63.285 0.408 RESID 442 (P): CB 32.549 32.549 31.413 1.136 RESID 443 (G): N 110.126 110.126 108.692 1.434 RESID 443 (G): CA 46.097 46.097 44.429 1.668 RESID 443 (G): H 8.819 8.819 7.718 1.101 RESID 444 (P): HA 4.387 4.387 4.159 0.228 RESID 444 (P): CA 63.025 63.025 63.814 -0.789 RESID 444 (P): CB 32.737 32.737 31.622 1.115 RESID 445 (F): N 116.262 116.262 116.781 -0.519 RESID 445 (F): HA 4.962 4.962 5.065 -0.103 RESID 445 (F): CA 56.014 56.014 56.636 -0.623 RESID 445 (F): CB 40.028 40.028 43.492 -3.463 RESID 445 (F): H 8.066 8.066 7.783 0.283 RESID 446 (F): N 126.081 126.081 121.084 4.997 RESID 446 (F): HA 5.050 5.050 5.307 -0.257 RESID 446 (F): CA 56.775 56.775 56.563 0.212 RESID 446 (F): CB 41.731 41.731 43.326 -1.595 RESID 446 (F): H 9.446 9.446 8.736 0.710 RESID 447 (C): N 128.746 128.746 124.481 4.265 RESID 447 (C): HA 4.874 4.874 4.969 -0.095 RESID 447 (C): CA 58.263 58.263 57.527 0.736 RESID 447 (C): CB 30.994 30.994 30.538 0.456 RESID 447 (C): H 7.729 7.729 7.496 0.233 RESID 448 (R): N 125.530 125.530 124.088 1.442 RESID 448 (R): HA 4.080 4.080 4.642 -0.562 RESID 448 (R): CA 55.854 55.854 55.150 0.704 RESID 448 (R): CB 31.200 31.200 31.644 -0.444 RESID 448 (R): H 8.783 8.783 8.659 0.124 RESID 449 (D): N 123.969 123.969 120.116 3.853 RESID 449 (D): HA 4.155 4.155 4.371 -0.216 RESID 449 (D): CA 56.118 56.118 54.514 1.603 RESID 449 (D): CB 43.634 43.634 40.877 2.757 RESID 449 (D): H 8.117 8.117 7.296 0.821 RESID 450 (Q): N 125.410 125.410 119.747 5.663 RESID 450 (Q): HA 3.832 3.832 4.072 -0.240 RESID 450 (Q): CA 59.127 59.127 58.600 0.527 RESID 450 (Q): CB 28.699 28.699 28.753 -0.055 RESID 450 (Q): H 8.670 8.670 8.813 -0.143 RESID 451 (V): N 113.164 113.164 108.592 4.572 RESID 451 (V): HA 4.240 4.240 4.479 -0.239 RESID 451 (V): CA 63.199 63.199 60.694 2.505 RESID 451 (V): CB 31.439 31.439 32.688 -1.249 RESID 451 (V): H 8.591 8.591 7.492 1.099 RESID 452 (C): N 120.986 120.986 120.820 0.166 RESID 452 (C): HA 4.502 4.502 4.849 -0.347 RESID 452 (C): CA 60.474 60.474 59.357 1.117 RESID 452 (C): CB 31.715 31.715 29.426 2.289 RESID 452 (C): H 7.963 7.963 7.280 0.683 RESID 453 (F): N 129.406 129.406 120.314 9.092 RESID 453 (F): HA 4.121 4.121 4.689 -0.568 RESID 453 (F): CA 59.700 59.700 57.619 2.081 RESID 453 (F): CB 38.328 38.328 40.349 -2.021 RESID 453 (F): H 7.880 7.880 8.638 -0.758 RESID 454 (K): N 113.628 113.628 117.971 -4.343 RESID 454 (K): HA 4.423 4.423 4.896 -0.473 RESID 454 (K): CA 54.050 54.050 54.030 0.020 RESID 454 (K): CB 37.833 37.833 36.248 1.585 RESID 454 (K): H 6.384 6.384 7.490 -1.106 RESID 455 (Y): N 117.756 117.756 117.646 0.110 RESID 455 (Y): HA 5.111 5.111 4.618 0.493 RESID 455 (Y): CA 58.616 58.616 59.210 -0.594 RESID 455 (Y): CB 39.956 39.956 39.303 0.653 RESID 455 (Y): H 7.100 7.100 7.532 -0.432 RESID 456 (F): N 117.529 117.529 118.207 -0.678 RESID 456 (F): HA 6.342 6.342 5.080 1.262 RESID 456 (F): CA 57.017 57.017 56.679 0.338 RESID 456 (F): CB 45.138 45.138 44.230 0.908 RESID 456 (F): H 9.527 9.527 8.928 0.599 RESID 457 (C): N 119.575 119.575 116.741 2.834 RESID 457 (C): HA 5.435 5.435 5.280 0.155 RESID 457 (C): CA 58.044 58.044 56.725 1.319 RESID 457 (C): CB 32.277 32.277 31.261 1.016 RESID 457 (C): H 9.710 9.710 8.992 0.718 RESID 458 (R): N 120.479 120.479 120.951 -0.472 RESID 458 (R): HA 3.750 3.750 3.834 -0.084 RESID 458 (R): CA 60.863 60.863 59.999 0.864 RESID 458 (R): CB 30.407 30.407 30.248 0.159 RESID 458 (R): H 9.300 9.300 8.956 0.344 RESID 459 (S): N 114.502 114.502 114.686 -0.184 RESID 459 (S): HA 4.424 4.424 3.921 0.503 RESID 459 (S): CA 62.116 62.116 60.969 1.147 RESID 459 (S): CB 62.828 62.828 62.989 -0.161 RESID 459 (S): H 8.482 8.482 8.059 0.423 RESID 460 (C): N 126.957 126.957 116.984 9.973 RESID 460 (C): HA 4.402 4.402 4.104 0.298 RESID 460 (C): CA 65.041 65.041 58.856 6.185 RESID 460 (C): CB 30.694 30.694 26.260 4.434 RESID 460 (C): H 9.474 9.474 7.278 2.196 RESID 461 (W): N 121.032 121.032 124.019 -2.987 RESID 461 (W): HA 3.259 3.259 4.096 -0.837 RESID 461 (W): CA 62.794 62.794 60.847 1.946 RESID 461 (W): CB 27.672 27.672 28.755 -1.083 RESID 461 (W): H 9.553 9.553 8.326 1.227 RESID 462 (H): N 119.358 119.358 114.789 4.569 RESID 462 (H): HA 4.280 4.280 4.579 -0.299 RESID 462 (H): CA 59.828 59.828 58.772 1.056 RESID 462 (H): CB 30.330 30.330 29.110 1.220 RESID 462 (H): H 8.007 8.007 7.500 0.507 RESID 463 (W): N 121.005 121.005 117.388 3.617 RESID 463 (W): HA 4.179 4.179 4.619 -0.440 RESID 463 (W): CA 60.915 60.915 58.394 2.521 RESID 463 (W): CB 28.556 28.556 28.848 -0.292 RESID 463 (W): H 8.146 8.146 7.349 0.797 RESID 464 (R): N 117.937 117.937 116.624 1.313 RESID 464 (R): HA 3.160 3.160 4.286 -1.126 RESID 464 (R): CA 57.153 57.153 56.130 1.023 RESID 464 (R): CB 29.998 29.998 31.684 -1.686 RESID 464 (R): H 8.136 8.136 7.381 0.755 RESID 465 (H): N 109.139 109.139 118.506 -9.367 RESID 465 (H): HA 3.729 3.729 4.235 -0.506 RESID 465 (H): CA 58.797 58.797 56.586 2.211 RESID 465 (H): CB 25.377 25.377 29.118 -3.741 RESID 465 (H): H 7.359 7.359 8.208 -0.849 RESID 466 (S): N 112.123 112.123 113.701 -1.578 RESID 466 (S): HA 4.273 4.273 4.378 -0.105 RESID 466 (S): CA 58.999 58.999 59.022 -0.023 RESID 466 (S): CB 63.431 63.431 63.298 0.133 RESID 466 (S): H 6.897 6.897 8.313 -1.416 RESID 467 (M): N 121.282 121.282 120.455 0.827 RESID 467 (M): HA 4.133 4.133 4.816 -0.683 RESID 467 (M): CA 55.435 55.435 54.870 0.565 RESID 467 (M): CB 33.206 33.206 34.660 -1.454 RESID 467 (M): H 6.766 6.766 7.445 -0.679 RESID 468 (E): N 122.864 122.864 120.307 2.557 RESID 468 (E): HA 3.754 3.754 4.181 -0.427 RESID 468 (E): CA 58.708 58.708 58.160 0.548 RESID 468 (E): CB 29.457 29.457 29.443 0.014 RESID 468 (E): H 8.455 8.455 8.890 -0.435 RESID 469 (G): N 112.643 112.643 105.947 6.696 RESID 469 (G): CA 45.398 45.398 45.333 0.065 RESID 469 (G): H 8.893 8.893 8.343 0.550 RESID 470 (L): N 118.167 118.167 117.641 0.526 RESID 470 (L): HA 3.862 3.862 4.041 -0.179 RESID 470 (L): CA 54.284 54.284 54.013 0.271 RESID 470 (L): CB 42.923 42.923 42.015 0.908 RESID 470 (L): H 7.642 7.642 7.453 0.189 RESID 471 (R): N 115.958 115.958 119.311 -3.353 RESID 471 (R): HA 4.328 4.328 4.150 0.178 RESID 471 (R): CA 58.357 58.357 57.858 0.499 RESID 471 (R): CB 30.183 30.183 29.660 0.523 RESID 471 (R): H 7.256 7.256 7.668 -0.412 RESID 472 (H): N 113.710 113.710 113.926 -0.216 RESID 472 (H): HA 4.635 4.635 4.760 -0.125 RESID 472 (H): CA 56.199 56.199 54.861 1.338 RESID 472 (H): CB 30.157 30.157 29.293 0.864 RESID 472 (H): H 8.410 8.410 7.826 0.584 RESID 473 (H): N 122.456 122.456 120.593 1.863 RESID 473 (H): HA 4.418 4.418 4.686 -0.268 RESID 473 (H): CA 55.485 55.485 56.257 -0.772 RESID 473 (H): CB 31.291 31.291 30.673 0.618 RESID 473 (H): H 6.899 6.899 7.303 -0.404 RESID 474 (S): N 117.590 117.590 117.111 0.479 RESID 474 (S): HA 5.065 5.065 4.944 0.121 RESID 474 (S): CA 55.164 55.164 55.695 -0.531 RESID 474 (S): CB 64.749 64.749 65.106 -0.357 RESID 474 (S): H 8.600 8.600 8.475 0.125 RESID 475 (P): HA 4.258 4.258 4.757 -0.499 RESID 475 (P): CA 62.975 62.975 62.599 0.376 RESID 475 (P): CB 31.696 31.696 32.170 -0.474 RESID 476 (L): N 123.672 123.672 122.783 0.889 RESID 476 (L): CB 44.146 44.146 45.477 -1.331 RESID 476 (L): H 8.843 8.843 8.902 -0.059 RESID 477 (M): N 122.428 122.428 118.606 3.822 RESID 477 (M): HA 4.918 4.918 4.998 -0.080 RESID 477 (M): CA 54.604 54.604 53.752 0.852 RESID 477 (M): CB 34.225 34.225 34.903 -0.678 RESID 477 (M): H 8.564 8.564 8.317 0.247 RESID 478 (R): N 123.419 123.419 121.677 1.742 RESID 478 (R): CB 32.024 32.024 31.997 0.027 RESID 478 (R): H 8.825 8.825 8.419 0.406 RESID 481 (K): N 122.000 122.000 118.654 3.346 RESID 481 (K): H 8.284 8.284 8.006 0.278 RESID 482 (N): N 119.466 119.466 117.374 2.092 RESID 482 (N): H 8.379 8.379 7.771 0.608 RESID 483 (R): N 121.400 121.400 119.335 2.065 RESID 483 (R): H 8.302 8.302 8.630 -0.328 RESID 485 (S): N 115.800 115.800 116.474 -0.674 RESID 485 (S): H 8.112 8.112 8.228 -0.116 N HA C CA CB H RESID 428 (P): ----- 0.021 ----- -0.436 0.067 ----- RESID 429 (Y): 5.425 0.188 ----- -0.625 1.417 -0.176 RESID 430 (L): 2.762 -0.437 ----- 1.082 -2.927 0.066 RESID 431 (E): 0.820 ----- ----- ----- ----- -0.195 RESID 432 (D): ----- -0.429 ----- 0.468 -2.238 ----- RESID 433 (S): -0.141 0.526 ----- -1.043 1.210 -0.498 RESID 434 (L): 1.947 0.074 ----- -1.639 0.850 0.454 RESID 435 (C): -1.730 -0.393 ----- 1.165 4.451 0.234 RESID 436 (H): 0.470 -0.093 ----- 1.692 2.533 0.434 RESID 437 (I): 4.273 -0.261 ----- -0.463 -4.634 1.454 RESID 438 (C): 0.491 -0.129 ----- ----- 2.264 0.561 RESID 439 (S): -0.274 0.189 ----- 0.259 0.571 -0.779 RESID 440 (S): 0.247 0.176 ----- -0.179 1.634 0.252 RESID 441 (Q): -0.783 0.076 ----- -0.361 1.472 -0.601 RESID 442 (P): ----- 0.064 ----- 0.408 1.136 ----- RESID 443 (G): 1.434 ----- ----- 1.668 ----- 1.101 RESID 444 (P): ----- 0.228 ----- -0.789 1.115 ----- RESID 445 (F): -0.519 -0.103 ----- -0.623 -3.463 0.283 RESID 446 (F): 4.997 -0.257 ----- 0.212 -1.595 0.710 RESID 447 (C): 4.265 -0.095 ----- 0.736 0.456 0.233 RESID 448 (R): 1.442 -0.562 ----- 0.704 -0.444 0.124 RESID 449 (D): 3.853 -0.216 ----- 1.603 2.757 0.821 RESID 450 (Q): 5.663 -0.240 ----- 0.527 -0.055 -0.143 RESID 451 (V): 4.572 -0.239 ----- 2.505 -1.249 1.099 RESID 452 (C): 0.166 -0.347 ----- 1.117 2.289 0.683 RESID 453 (F): 9.092 -0.568 ----- 2.081 -2.021 -0.758 RESID 454 (K): -4.343 -0.473 ----- 0.020 1.585 -1.106 RESID 455 (Y): 0.110 0.493 ----- -0.594 0.653 -0.432 RESID 456 (F): -0.678 1.262 ----- 0.338 0.908 0.599 RESID 457 (C): 2.834 0.155 ----- 1.319 1.016 0.718 RESID 458 (R): -0.472 -0.084 ----- 0.864 0.159 0.344 RESID 459 (S): -0.184 0.503 ----- 1.147 -0.161 0.423 RESID 460 (C): 9.973 0.298 ----- 6.185 4.434 2.196 RESID 461 (W): -2.987 -0.837 ----- 1.946 -1.083 1.227 RESID 462 (H): 4.569 -0.299 ----- 1.056 1.220 0.507 RESID 463 (W): 3.617 -0.440 ----- 2.521 -0.292 0.797 RESID 464 (R): 1.313 -1.126 ----- 1.023 -1.686 0.755 RESID 465 (H): -9.367 -0.506 ----- 2.211 -3.741 -0.849 RESID 466 (S): -1.578 -0.105 ----- -0.023 0.133 -1.416 RESID 467 (M): 0.827 -0.683 ----- 0.565 -1.454 -0.679 RESID 468 (E): 2.557 -0.427 ----- 0.548 0.014 -0.435 RESID 469 (G): 6.696 ----- ----- 0.065 ----- 0.550 RESID 470 (L): 0.526 -0.179 ----- 0.271 0.908 0.189 RESID 471 (R): -3.353 0.178 ----- 0.499 0.523 -0.412 RESID 472 (H): -0.216 -0.125 ----- 1.338 0.864 0.584 RESID 473 (H): 1.863 -0.268 ----- -0.772 0.618 -0.404 RESID 474 (S): 0.479 0.121 ----- -0.531 -0.357 0.125 RESID 475 (P): ----- -0.499 ----- 0.376 -0.474 ----- RESID 476 (L): 0.889 ----- ----- ----- -1.331 -0.059 RESID 477 (M): 3.822 -0.080 ----- 0.852 -0.678 0.247 RESID 478 (R): 1.742 ----- ----- ----- 0.027 0.406 RESID 481 (K): 3.346 ----- ----- ----- ----- 0.278 RESID 482 (N): 2.092 ----- ----- ----- ----- 0.608 RESID 483 (R): 2.065 ----- ----- ----- ----- -0.328 RESID 485 (S): -0.674 ----- ----- ----- ----- -0.116 DATA CS_STAT_INFO N RMS: 3.578 ppm Count: 51 Average Difference: -1.544 +/- 3.260 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 51 Average Difference: 0.155 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.404 ppm Count: 48 Average Difference: -0.640 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 1.848 ppm Count: 49 Average Difference: -0.108 +/- 1.863 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 51 Average Difference: -0.190 +/- 0.675 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 125.077 0.702 RESID 427 (D): HA 4.829 4.829 4.929 -0.100 RESID 427 (D): CA 52.150 52.150 53.226 -1.076 RESID 427 (D): CB 41.537 41.537 41.174 0.363 RESID 427 (D): H 8.293 8.293 8.578 -0.285 RESID 428 (P): HA 4.229 4.229 4.632 -0.403 RESID 428 (P): CA 63.337 63.337 62.762 0.575 RESID 428 (P): CB 32.019 32.019 32.599 -0.580 RESID 429 (Y): N 119.152 119.152 119.185 -0.033 RESID 429 (Y): HA 4.421 4.421 4.678 -0.257 RESID 429 (Y): CA 57.961 57.961 57.807 0.154 RESID 429 (Y): CB 37.968 37.968 40.090 -2.122 RESID 429 (Y): H 8.136 8.136 8.354 -0.218 RESID 430 (L): N 122.733 122.733 125.442 -2.709 RESID 430 (L): HA 4.205 4.205 4.758 -0.553 RESID 430 (L): CA 54.950 54.950 53.553 1.397 RESID 430 (L): CB 42.474 42.474 45.820 -3.346 RESID 430 (L): H 7.596 7.596 7.837 -0.241 RESID 431 (E): N 120.614 120.614 120.015 0.599 RESID 431 (E): H 8.157 8.157 8.167 -0.010 RESID 432 (D): HA 4.387 4.387 4.612 -0.225 RESID 432 (D): CA 54.365 54.365 52.936 1.429 RESID 432 (D): CB 41.027 41.027 42.379 -1.352 RESID 433 (S): N 116.511 116.511 114.832 1.679 RESID 433 (S): HA 4.222 4.222 3.921 0.301 RESID 433 (S): CA 57.811 57.811 57.255 0.556 RESID 433 (S): CB 64.342 64.342 63.544 0.798 RESID 433 (S): H 7.926 7.926 8.172 -0.246 RESID 434 (L): N 124.239 124.239 124.297 -0.058 RESID 434 (L): HA 4.301 4.301 4.284 0.017 RESID 434 (L): CA 54.780 54.780 56.214 -1.434 RESID 434 (L): CB 43.682 43.682 43.020 0.662 RESID 434 (L): H 8.161 8.161 7.914 0.247 RESID 435 (C): N 121.658 121.658 123.154 -1.496 RESID 435 (C): HA 3.767 3.767 4.436 -0.669 RESID 435 (C): CA 60.505 60.505 59.887 0.618 RESID 435 (C): CB 31.833 31.833 26.812 5.021 RESID 435 (C): H 8.341 8.341 8.115 0.226 RESID 436 (H): N 129.654 129.654 122.960 6.694 RESID 436 (H): HA 4.436 4.436 4.415 0.021 RESID 436 (H): CA 58.775 58.775 58.190 0.585 RESID 436 (H): CB 32.431 32.431 30.304 2.127 RESID 436 (H): H 9.087 9.087 8.264 0.823 RESID 437 (I): N 121.647 121.647 117.377 4.270 RESID 437 (I): HA 4.122 4.122 4.193 -0.071 RESID 437 (I): CA 61.632 61.632 61.615 0.017 RESID 437 (I): CB 35.149 35.149 38.856 -3.707 RESID 437 (I): H 9.294 9.294 7.920 1.374 RESID 438 (C): N 118.756 118.756 116.023 2.733 RESID 438 (C): HA 4.719 4.719 4.734 -0.015 RESID 438 (C): CB 31.931 31.931 27.997 3.934 RESID 438 (C): H 8.503 8.503 8.446 0.057 RESID 439 (S): N 116.341 116.341 115.663 0.678 RESID 439 (S): HA 4.348 4.348 4.203 0.145 RESID 439 (S): CA 60.131 60.131 60.256 -0.125 RESID 439 (S): CB 62.642 62.642 61.065 1.577 RESID 439 (S): H 7.561 7.561 8.904 -1.343 RESID 440 (S): N 113.455 113.455 115.559 -2.104 RESID 440 (S): HA 4.777 4.777 4.437 0.340 RESID 440 (S): CA 58.703 58.703 59.919 -1.216 RESID 440 (S): CB 65.681 65.681 64.120 1.561 RESID 440 (S): H 8.272 8.272 8.081 0.191 RESID 441 (Q): N 118.674 118.674 117.004 1.670 RESID 441 (Q): HA 4.865 4.865 4.775 0.090 RESID 441 (Q): CA 52.802 52.802 52.758 0.044 RESID 441 (Q): CB 30.560 30.560 29.455 1.105 RESID 441 (Q): H 7.355 7.355 7.536 -0.181 RESID 442 (P): HA 4.349 4.349 4.387 -0.038 RESID 442 (P): CA 63.693 63.693 62.855 0.838 RESID 442 (P): CB 32.549 32.549 31.133 1.416 RESID 443 (G): N 110.126 110.126 112.526 -2.400 RESID 443 (G): CA 46.097 46.097 43.792 2.305 RESID 443 (G): H 8.819 8.819 8.068 0.751 RESID 444 (P): HA 4.387 4.387 4.263 0.124 RESID 444 (P): CA 63.025 63.025 63.598 -0.573 RESID 444 (P): CB 32.737 32.737 31.859 0.878 RESID 445 (F): N 116.262 116.262 117.317 -1.055 RESID 445 (F): HA 4.962 4.962 5.549 -0.587 RESID 445 (F): CA 56.014 56.014 56.029 -0.015 RESID 445 (F): CB 40.028 40.028 42.670 -2.642 RESID 445 (F): H 8.066 8.066 7.883 0.183 RESID 446 (F): N 126.081 126.081 120.699 5.382 RESID 446 (F): HA 5.050 5.050 5.392 -0.342 RESID 446 (F): CA 56.775 56.775 56.493 0.282 RESID 446 (F): CB 41.731 41.731 43.297 -1.566 RESID 446 (F): H 9.446 9.446 8.461 0.985 RESID 447 (C): N 128.746 128.746 121.508 7.238 RESID 447 (C): HA 4.874 4.874 5.006 -0.132 RESID 447 (C): CA 58.263 58.263 56.724 1.539 RESID 447 (C): CB 30.994 30.994 30.594 0.400 RESID 447 (C): H 7.729 7.729 7.406 0.323 RESID 448 (R): N 125.530 125.530 123.887 1.643 RESID 448 (R): HA 4.080 4.080 4.747 -0.667 RESID 448 (R): CA 55.854 55.854 56.406 -0.552 RESID 448 (R): CB 31.200 31.200 30.918 0.282 RESID 448 (R): H 8.783 8.783 8.886 -0.103 RESID 449 (D): N 123.969 123.969 120.370 3.599 RESID 449 (D): HA 4.155 4.155 4.634 -0.479 RESID 449 (D): CA 56.118 56.118 53.807 2.311 RESID 449 (D): CB 43.634 43.634 41.591 2.043 RESID 449 (D): H 8.117 8.117 7.325 0.792 RESID 450 (Q): N 125.410 125.410 120.480 4.930 RESID 450 (Q): HA 3.832 3.832 4.127 -0.295 RESID 450 (Q): CA 59.127 59.127 58.176 0.951 RESID 450 (Q): CB 28.699 28.699 28.380 0.319 RESID 450 (Q): H 8.670 8.670 8.875 -0.205 RESID 451 (V): N 113.164 113.164 111.556 1.608 RESID 451 (V): HA 4.240 4.240 4.280 -0.040 RESID 451 (V): CA 63.199 63.199 61.229 1.970 RESID 451 (V): CB 31.439 31.439 32.285 -0.846 RESID 451 (V): H 8.591 8.591 7.762 0.829 RESID 452 (C): N 120.986 120.986 116.638 4.348 RESID 452 (C): HA 4.502 4.502 4.894 -0.392 RESID 452 (C): CA 60.474 60.474 56.106 4.368 RESID 452 (C): CB 31.715 31.715 27.188 4.527 RESID 452 (C): H 7.963 7.963 7.468 0.495 RESID 453 (F): N 129.406 129.406 123.823 5.583 RESID 453 (F): HA 4.121 4.121 4.729 -0.608 RESID 453 (F): CA 59.700 59.700 57.411 2.289 RESID 453 (F): CB 38.328 38.328 37.295 1.032 RESID 453 (F): H 7.880 7.880 8.555 -0.675 RESID 454 (K): N 113.628 113.628 118.814 -5.186 RESID 454 (K): HA 4.423 4.423 4.485 -0.062 RESID 454 (K): CA 54.050 54.050 53.450 0.600 RESID 454 (K): CB 37.833 37.833 35.737 2.095 RESID 454 (K): H 6.384 6.384 7.806 -1.422 RESID 455 (Y): N 117.756 117.756 117.348 0.408 RESID 455 (Y): HA 5.111 5.111 5.117 -0.006 RESID 455 (Y): CA 58.616 58.616 58.993 -0.377 RESID 455 (Y): CB 39.956 39.956 40.004 -0.048 RESID 455 (Y): H 7.100 7.100 8.726 -1.626 RESID 456 (F): N 117.529 117.529 116.240 1.289 RESID 456 (F): HA 6.342 6.342 5.139 1.203 RESID 456 (F): CA 57.017 57.017 56.913 0.104 RESID 456 (F): CB 45.138 45.138 44.204 0.934 RESID 456 (F): H 9.527 9.527 9.127 0.400 RESID 457 (C): N 119.575 119.575 117.970 1.605 RESID 457 (C): HA 5.435 5.435 5.241 0.194 RESID 457 (C): CA 58.044 58.044 55.779 2.264 RESID 457 (C): CB 32.277 32.277 31.367 0.910 RESID 457 (C): H 9.710 9.710 9.072 0.638 RESID 458 (R): N 120.479 120.479 120.538 -0.059 RESID 458 (R): HA 3.750 3.750 3.845 -0.095 RESID 458 (R): CA 60.863 60.863 59.559 1.304 RESID 458 (R): CB 30.407 30.407 29.735 0.672 RESID 458 (R): H 9.300 9.300 8.956 0.344 RESID 459 (S): N 114.502 114.502 116.187 -1.685 RESID 459 (S): HA 4.424 4.424 3.953 0.471 RESID 459 (S): CA 62.116 62.116 60.921 1.195 RESID 459 (S): CB 62.828 62.828 63.295 -0.468 RESID 459 (S): H 8.482 8.482 7.705 0.777 RESID 460 (C): N 126.957 126.957 117.488 9.469 RESID 460 (C): HA 4.402 4.402 4.334 0.068 RESID 460 (C): CA 65.041 65.041 59.407 5.633 RESID 460 (C): CB 30.694 30.694 26.407 4.287 RESID 460 (C): H 9.474 9.474 7.406 2.068 RESID 461 (W): N 121.032 121.032 123.849 -2.817 RESID 461 (W): HA 3.259 3.259 4.109 -0.850 RESID 461 (W): CA 62.794 62.794 60.859 1.935 RESID 461 (W): CB 27.672 27.672 29.006 -1.334 RESID 461 (W): H 9.553 9.553 8.722 0.831 RESID 462 (H): N 119.358 119.358 115.127 4.231 RESID 462 (H): HA 4.280 4.280 4.622 -0.342 RESID 462 (H): CA 59.828 59.828 58.770 1.058 RESID 462 (H): CB 30.330 30.330 29.184 1.146 RESID 462 (H): H 8.007 8.007 7.577 0.430 RESID 463 (W): N 121.005 121.005 117.500 3.505 RESID 463 (W): HA 4.179 4.179 4.721 -0.542 RESID 463 (W): CA 60.915 60.915 57.402 3.513 RESID 463 (W): CB 28.556 28.556 28.873 -0.317 RESID 463 (W): H 8.146 8.146 7.559 0.587 RESID 464 (R): N 117.937 117.937 116.427 1.510 RESID 464 (R): HA 3.160 3.160 4.380 -1.220 RESID 464 (R): CA 57.153 57.153 56.075 1.078 RESID 464 (R): CB 29.998 29.998 31.099 -1.101 RESID 464 (R): H 8.136 8.136 7.483 0.653 RESID 465 (H): N 109.139 109.139 118.984 -9.845 RESID 465 (H): HA 3.729 3.729 4.273 -0.544 RESID 465 (H): CA 58.797 58.797 56.659 2.138 RESID 465 (H): CB 25.377 25.377 29.020 -3.643 RESID 465 (H): H 7.359 7.359 8.222 -0.863 RESID 466 (S): N 112.123 112.123 113.297 -1.174 RESID 466 (S): HA 4.273 4.273 4.423 -0.150 RESID 466 (S): CA 58.999 58.999 58.147 0.852 RESID 466 (S): CB 63.431 63.431 63.495 -0.064 RESID 466 (S): H 6.897 6.897 8.053 -1.156 RESID 467 (M): N 121.282 121.282 119.639 1.643 RESID 467 (M): HA 4.133 4.133 4.749 -0.616 RESID 467 (M): CA 55.435 55.435 55.616 -0.181 RESID 467 (M): CB 33.206 33.206 35.179 -1.973 RESID 467 (M): H 6.766 6.766 7.186 -0.420 RESID 468 (E): N 122.864 122.864 122.370 0.494 RESID 468 (E): HA 3.754 3.754 4.125 -0.371 RESID 468 (E): CA 58.708 58.708 58.392 0.317 RESID 468 (E): CB 29.457 29.457 28.826 0.631 RESID 468 (E): H 8.455 8.455 8.835 -0.380 RESID 469 (G): N 112.643 112.643 104.740 7.903 RESID 469 (G): CA 45.398 45.398 45.511 -0.113 RESID 469 (G): H 8.893 8.893 8.085 0.808 RESID 470 (L): N 118.167 118.167 117.227 0.940 RESID 470 (L): HA 3.862 3.862 3.700 0.162 RESID 470 (L): CA 54.284 54.284 54.161 0.123 RESID 470 (L): CB 42.923 42.923 42.477 0.446 RESID 470 (L): H 7.642 7.642 7.800 -0.158 RESID 471 (R): N 115.958 115.958 119.194 -3.236 RESID 471 (R): HA 4.328 4.328 4.161 0.167 RESID 471 (R): CA 58.357 58.357 57.803 0.554 RESID 471 (R): CB 30.183 30.183 30.035 0.148 RESID 471 (R): H 7.256 7.256 7.516 -0.260 RESID 472 (H): N 113.710 113.710 112.943 0.767 RESID 472 (H): HA 4.635 4.635 4.763 -0.128 RESID 472 (H): CA 56.199 56.199 55.227 0.972 RESID 472 (H): CB 30.157 30.157 29.024 1.133 RESID 472 (H): H 8.410 8.410 7.901 0.509 RESID 473 (H): N 122.456 122.456 120.373 2.083 RESID 473 (H): HA 4.418 4.418 4.607 -0.189 RESID 473 (H): CA 55.485 55.485 56.159 -0.674 RESID 473 (H): CB 31.291 31.291 30.998 0.293 RESID 473 (H): H 6.899 6.899 7.212 -0.313 RESID 474 (S): N 117.590 117.590 116.643 0.947 RESID 474 (S): HA 5.065 5.065 4.933 0.132 RESID 474 (S): CA 55.164 55.164 55.770 -0.606 RESID 474 (S): CB 64.749 64.749 65.100 -0.351 RESID 474 (S): H 8.600 8.600 8.677 -0.077 RESID 475 (P): HA 4.258 4.258 4.524 -0.266 RESID 475 (P): CA 62.975 62.975 62.464 0.511 RESID 475 (P): CB 31.696 31.696 31.951 -0.256 RESID 476 (L): N 123.672 123.672 121.175 2.497 RESID 476 (L): CB 44.146 44.146 46.319 -2.172 RESID 476 (L): H 8.843 8.843 8.260 0.583 RESID 477 (M): N 122.428 122.428 119.374 3.054 RESID 477 (M): HA 4.918 4.918 5.014 -0.096 RESID 477 (M): CA 54.604 54.604 54.888 -0.284 RESID 477 (M): CB 34.225 34.225 35.903 -1.678 RESID 477 (M): H 8.564 8.564 8.356 0.208 RESID 478 (R): N 123.419 123.419 119.716 3.703 RESID 478 (R): CB 32.024 32.024 30.025 1.999 RESID 478 (R): H 8.825 8.825 8.651 0.174 RESID 481 (K): N 122.000 122.000 121.059 0.941 RESID 481 (K): H 8.284 8.284 8.379 -0.095 RESID 482 (N): N 119.466 119.466 119.441 0.025 RESID 482 (N): H 8.379 8.379 8.361 0.018 RESID 483 (R): N 121.400 121.400 121.124 0.276 RESID 483 (R): H 8.302 8.302 8.735 -0.433 RESID 485 (S): N 115.800 115.800 115.087 0.713 RESID 485 (S): H 8.112 8.112 8.416 -0.304 N HA C CA CB H RESID 428 (P): ----- -0.403 ----- 0.575 -0.580 ----- RESID 429 (Y): -0.033 -0.257 ----- 0.154 -2.122 -0.218 RESID 430 (L): -2.709 -0.553 ----- 1.397 -3.346 -0.241 RESID 431 (E): 0.599 ----- ----- ----- ----- -0.010 RESID 432 (D): ----- -0.225 ----- 1.429 -1.352 ----- RESID 433 (S): 1.679 0.301 ----- 0.556 0.798 -0.246 RESID 434 (L): -0.058 0.017 ----- -1.434 0.662 0.247 RESID 435 (C): -1.496 -0.669 ----- 0.618 5.021 0.226 RESID 436 (H): 6.694 0.021 ----- 0.585 2.127 0.823 RESID 437 (I): 4.270 -0.071 ----- 0.017 -3.707 1.374 RESID 438 (C): 2.733 -0.015 ----- ----- 3.934 0.057 RESID 439 (S): 0.678 0.145 ----- -0.125 1.577 -1.343 RESID 440 (S): -2.104 0.340 ----- -1.216 1.561 0.191 RESID 441 (Q): 1.670 0.090 ----- 0.044 1.105 -0.181 RESID 442 (P): ----- -0.038 ----- 0.838 1.416 ----- RESID 443 (G): -2.400 ----- ----- 2.305 ----- 0.751 RESID 444 (P): ----- 0.124 ----- -0.573 0.878 ----- RESID 445 (F): -1.055 -0.587 ----- -0.015 -2.642 0.183 RESID 446 (F): 5.382 -0.342 ----- 0.282 -1.566 0.985 RESID 447 (C): 7.238 -0.132 ----- 1.539 0.400 0.323 RESID 448 (R): 1.643 -0.667 ----- -0.552 0.282 -0.103 RESID 449 (D): 3.599 -0.479 ----- 2.311 2.043 0.792 RESID 450 (Q): 4.930 -0.295 ----- 0.951 0.319 -0.205 RESID 451 (V): 1.608 -0.040 ----- 1.970 -0.846 0.829 RESID 452 (C): 4.348 -0.392 ----- 4.368 4.527 0.495 RESID 453 (F): 5.583 -0.608 ----- 2.289 1.032 -0.675 RESID 454 (K): -5.186 -0.062 ----- 0.600 2.095 -1.422 RESID 455 (Y): 0.408 -0.006 ----- -0.377 -0.048 -1.626 RESID 456 (F): 1.289 1.203 ----- 0.104 0.934 0.400 RESID 457 (C): 1.605 0.194 ----- 2.264 0.910 0.638 RESID 458 (R): -0.059 -0.095 ----- 1.304 0.672 0.344 RESID 459 (S): -1.685 0.471 ----- 1.195 -0.468 0.777 RESID 460 (C): 9.469 0.068 ----- 5.633 4.287 2.068 RESID 461 (W): -2.817 -0.850 ----- 1.935 -1.334 0.831 RESID 462 (H): 4.231 -0.342 ----- 1.058 1.146 0.430 RESID 463 (W): 3.505 -0.542 ----- 3.513 -0.317 0.587 RESID 464 (R): 1.510 -1.220 ----- 1.078 -1.101 0.653 RESID 465 (H): -9.845 -0.544 ----- 2.138 -3.643 -0.863 RESID 466 (S): -1.174 -0.150 ----- 0.852 -0.064 -1.156 RESID 467 (M): 1.643 -0.616 ----- -0.181 -1.973 -0.420 RESID 468 (E): 0.494 -0.371 ----- 0.317 0.631 -0.380 RESID 469 (G): 7.903 ----- ----- -0.113 ----- 0.808 RESID 470 (L): 0.940 0.162 ----- 0.123 0.446 -0.158 RESID 471 (R): -3.236 0.167 ----- 0.554 0.148 -0.260 RESID 472 (H): 0.767 -0.128 ----- 0.972 1.133 0.509 RESID 473 (H): 2.083 -0.189 ----- -0.674 0.293 -0.313 RESID 474 (S): 0.947 0.132 ----- -0.606 -0.351 -0.077 RESID 475 (P): ----- -0.266 ----- 0.511 -0.256 ----- RESID 476 (L): 2.497 ----- ----- ----- -2.172 0.583 RESID 477 (M): 3.054 -0.096 ----- -0.284 -1.678 0.208 RESID 478 (R): 3.703 ----- ----- ----- 1.999 0.174 RESID 481 (K): 0.941 ----- ----- ----- ----- -0.095 RESID 482 (N): 0.025 ----- ----- ----- ----- 0.018 RESID 483 (R): 0.276 ----- ----- ----- ----- -0.433 RESID 485 (S): 0.713 ----- ----- ----- ----- -0.304 DATA CS_STAT_INFO N RMS: 3.565 ppm Count: 51 Average Difference: -1.324 +/- 3.343 ppm DATA CS_STAT_INFO HA RMS: 0.469 ppm Count: 51 Average Difference: 0.192 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.584 ppm Count: 48 Average Difference: -0.816 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 1.936 ppm Count: 49 Average Difference: -0.269 +/- 1.937 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 51 Average Difference: -0.104 +/- 0.694 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 126.330 -0.551 RESID 427 (D): HA 4.829 4.829 5.002 -0.173 RESID 427 (D): CA 52.150 52.150 52.347 -0.197 RESID 427 (D): CB 41.537 41.537 42.891 -1.354 RESID 427 (D): H 8.293 8.293 8.309 -0.016 RESID 428 (P): HA 4.229 4.229 4.150 0.079 RESID 428 (P): CA 63.337 63.337 63.358 -0.021 RESID 428 (P): CB 32.019 32.019 32.007 0.012 RESID 429 (Y): N 119.152 119.152 117.587 1.565 RESID 429 (Y): HA 4.421 4.421 4.734 -0.313 RESID 429 (Y): CA 57.961 57.961 57.062 0.899 RESID 429 (Y): CB 37.968 37.968 39.411 -1.443 RESID 429 (Y): H 8.136 8.136 8.460 -0.324 RESID 430 (L): N 122.733 122.733 114.920 7.813 RESID 430 (L): HA 4.205 4.205 4.774 -0.569 RESID 430 (L): CA 54.950 54.950 53.371 1.579 RESID 430 (L): CB 42.474 42.474 42.844 -0.370 RESID 430 (L): H 7.596 7.596 7.471 0.125 RESID 431 (E): N 120.614 120.614 116.483 4.131 RESID 431 (E): H 8.157 8.157 8.186 -0.029 RESID 432 (D): HA 4.387 4.387 4.723 -0.336 RESID 432 (D): CA 54.365 54.365 52.761 1.604 RESID 432 (D): CB 41.027 41.027 42.174 -1.147 RESID 433 (S): N 116.511 116.511 113.218 3.293 RESID 433 (S): HA 4.222 4.222 3.605 0.617 RESID 433 (S): CA 57.811 57.811 58.212 -0.401 RESID 433 (S): CB 64.342 64.342 61.682 2.660 RESID 433 (S): H 7.926 7.926 8.375 -0.449 RESID 434 (L): N 124.239 124.239 119.816 4.423 RESID 434 (L): HA 4.301 4.301 4.142 0.159 RESID 434 (L): CA 54.780 54.780 55.677 -0.897 RESID 434 (L): CB 43.682 43.682 43.127 0.555 RESID 434 (L): H 8.161 8.161 7.347 0.814 RESID 435 (C): N 121.658 121.658 123.556 -1.898 RESID 435 (C): HA 3.767 3.767 4.400 -0.633 RESID 435 (C): CA 60.505 60.505 60.124 0.381 RESID 435 (C): CB 31.833 31.833 28.126 3.707 RESID 435 (C): H 8.341 8.341 8.191 0.150 RESID 436 (H): N 129.654 129.654 126.588 3.066 RESID 436 (H): HA 4.436 4.436 4.600 -0.164 RESID 436 (H): CA 58.775 58.775 57.737 1.038 RESID 436 (H): CB 32.431 32.431 30.387 2.044 RESID 436 (H): H 9.087 9.087 8.582 0.505 RESID 437 (I): N 121.647 121.647 119.386 2.261 RESID 437 (I): HA 4.122 4.122 4.181 -0.059 RESID 437 (I): CA 61.632 61.632 61.550 0.082 RESID 437 (I): CB 35.149 35.149 39.399 -4.250 RESID 437 (I): H 9.294 9.294 8.125 1.169 RESID 438 (C): N 118.756 118.756 116.005 2.751 RESID 438 (C): HA 4.719 4.719 4.650 0.069 RESID 438 (C): CB 31.931 31.931 30.034 1.897 RESID 438 (C): H 8.503 8.503 7.791 0.712 RESID 439 (S): N 116.341 116.341 114.757 1.584 RESID 439 (S): HA 4.348 4.348 4.181 0.167 RESID 439 (S): CA 60.131 60.131 59.608 0.523 RESID 439 (S): CB 62.642 62.642 61.359 1.283 RESID 439 (S): H 7.561 7.561 8.142 -0.581 RESID 440 (S): N 113.455 113.455 114.734 -1.279 RESID 440 (S): HA 4.777 4.777 4.409 0.368 RESID 440 (S): CA 58.703 58.703 59.533 -0.830 RESID 440 (S): CB 65.681 65.681 64.212 1.469 RESID 440 (S): H 8.272 8.272 7.721 0.551 RESID 441 (Q): N 118.674 118.674 117.778 0.896 RESID 441 (Q): HA 4.865 4.865 4.770 0.095 RESID 441 (Q): CA 52.802 52.802 52.910 -0.108 RESID 441 (Q): CB 30.560 30.560 30.672 -0.112 RESID 441 (Q): H 7.355 7.355 7.673 -0.318 RESID 442 (P): HA 4.349 4.349 4.460 -0.111 RESID 442 (P): CA 63.693 63.693 62.954 0.739 RESID 442 (P): CB 32.549 32.549 31.625 0.924 RESID 443 (G): N 110.126 110.126 108.216 1.910 RESID 443 (G): CA 46.097 46.097 44.941 1.157 RESID 443 (G): H 8.819 8.819 8.166 0.653 RESID 444 (P): HA 4.387 4.387 4.161 0.226 RESID 444 (P): CA 63.025 63.025 63.973 -0.948 RESID 444 (P): CB 32.737 32.737 31.619 1.118 RESID 445 (F): N 116.262 116.262 116.932 -0.670 RESID 445 (F): HA 4.962 4.962 4.842 0.120 RESID 445 (F): CA 56.014 56.014 56.797 -0.783 RESID 445 (F): CB 40.028 40.028 43.495 -3.467 RESID 445 (F): H 8.066 8.066 7.968 0.098 RESID 446 (F): N 126.081 126.081 120.409 5.672 RESID 446 (F): HA 5.050 5.050 5.382 -0.332 RESID 446 (F): CA 56.775 56.775 56.650 0.125 RESID 446 (F): CB 41.731 41.731 43.062 -1.331 RESID 446 (F): H 9.446 9.446 8.466 0.980 RESID 447 (C): N 128.746 128.746 124.951 3.795 RESID 447 (C): HA 4.874 4.874 5.028 -0.154 RESID 447 (C): CA 58.263 58.263 56.910 1.353 RESID 447 (C): CB 30.994 30.994 30.400 0.594 RESID 447 (C): H 7.729 7.729 7.777 -0.048 RESID 448 (R): N 125.530 125.530 128.239 -2.709 RESID 448 (R): HA 4.080 4.080 4.637 -0.557 RESID 448 (R): CA 55.854 55.854 55.842 0.012 RESID 448 (R): CB 31.200 31.200 30.239 0.961 RESID 448 (R): H 8.783 8.783 8.893 -0.110 RESID 449 (D): N 123.969 123.969 122.033 1.936 RESID 449 (D): HA 4.155 4.155 4.779 -0.624 RESID 449 (D): CA 56.118 56.118 52.859 3.259 RESID 449 (D): CB 43.634 43.634 44.309 -0.675 RESID 449 (D): H 8.117 8.117 8.465 -0.348 RESID 450 (Q): N 125.410 125.410 119.524 5.886 RESID 450 (Q): HA 3.832 3.832 4.341 -0.509 RESID 450 (Q): CA 59.127 59.127 57.636 1.491 RESID 450 (Q): CB 28.699 28.699 28.997 -0.298 RESID 450 (Q): H 8.670 8.670 8.762 -0.092 RESID 451 (V): N 113.164 113.164 114.431 -1.267 RESID 451 (V): HA 4.240 4.240 4.390 -0.150 RESID 451 (V): CA 63.199 63.199 62.409 0.790 RESID 451 (V): CB 31.439 31.439 33.992 -2.553 RESID 451 (V): H 8.591 8.591 7.830 0.761 RESID 452 (C): N 120.986 120.986 116.334 4.652 RESID 452 (C): HA 4.502 4.502 4.947 -0.445 RESID 452 (C): CA 60.474 60.474 56.684 3.790 RESID 452 (C): CB 31.715 31.715 29.602 2.113 RESID 452 (C): H 7.963 7.963 7.474 0.489 RESID 453 (F): N 129.406 129.406 116.577 12.829 RESID 453 (F): HA 4.121 4.121 5.257 -1.136 RESID 453 (F): CA 59.700 59.700 56.414 3.286 RESID 453 (F): CB 38.328 38.328 39.923 -1.595 RESID 453 (F): H 7.880 7.880 8.076 -0.196 RESID 454 (K): N 113.628 113.628 117.761 -4.133 RESID 454 (K): HA 4.423 4.423 4.327 0.096 RESID 454 (K): CA 54.050 54.050 54.090 -0.040 RESID 454 (K): CB 37.833 37.833 35.565 2.268 RESID 454 (K): H 6.384 6.384 7.047 -0.663 RESID 455 (Y): N 117.756 117.756 117.088 0.668 RESID 455 (Y): HA 5.111 5.111 5.030 0.081 RESID 455 (Y): CA 58.616 58.616 58.899 -0.283 RESID 455 (Y): CB 39.956 39.956 39.776 0.180 RESID 455 (Y): H 7.100 7.100 8.498 -1.398 RESID 456 (F): N 117.529 117.529 116.496 1.033 RESID 456 (F): HA 6.342 6.342 5.019 1.323 RESID 456 (F): CA 57.017 57.017 56.865 0.152 RESID 456 (F): CB 45.138 45.138 44.017 1.121 RESID 456 (F): H 9.527 9.527 9.100 0.427 RESID 457 (C): N 119.575 119.575 117.756 1.819 RESID 457 (C): HA 5.435 5.435 5.209 0.226 RESID 457 (C): CA 58.044 58.044 55.435 2.609 RESID 457 (C): CB 32.277 32.277 31.164 1.113 RESID 457 (C): H 9.710 9.710 8.664 1.046 RESID 458 (R): N 120.479 120.479 121.544 -1.065 RESID 458 (R): HA 3.750 3.750 3.765 -0.015 RESID 458 (R): CA 60.863 60.863 58.984 1.879 RESID 458 (R): CB 30.407 30.407 28.992 1.415 RESID 458 (R): H 9.300 9.300 8.960 0.340 RESID 459 (S): N 114.502 114.502 114.226 0.276 RESID 459 (S): HA 4.424 4.424 3.990 0.434 RESID 459 (S): CA 62.116 62.116 60.724 1.392 RESID 459 (S): CB 62.828 62.828 62.573 0.255 RESID 459 (S): H 8.482 8.482 8.247 0.235 RESID 460 (C): N 126.957 126.957 119.781 7.176 RESID 460 (C): HA 4.402 4.402 4.324 0.078 RESID 460 (C): CA 65.041 65.041 60.469 4.572 RESID 460 (C): CB 30.694 30.694 26.678 4.016 RESID 460 (C): H 9.474 9.474 7.547 1.927 RESID 461 (W): N 121.032 121.032 122.014 -0.982 RESID 461 (W): HA 3.259 3.259 4.109 -0.850 RESID 461 (W): CA 62.794 62.794 60.824 1.970 RESID 461 (W): CB 27.672 27.672 28.986 -1.314 RESID 461 (W): H 9.553 9.553 8.723 0.830 RESID 462 (H): N 119.358 119.358 115.739 3.619 RESID 462 (H): HA 4.280 4.280 4.501 -0.221 RESID 462 (H): CA 59.828 59.828 59.010 0.818 RESID 462 (H): CB 30.330 30.330 29.335 0.994 RESID 462 (H): H 8.007 8.007 7.429 0.578 RESID 463 (W): N 121.005 121.005 119.240 1.765 RESID 463 (W): HA 4.179 4.179 4.603 -0.424 RESID 463 (W): CA 60.915 60.915 59.029 1.886 RESID 463 (W): CB 28.556 28.556 28.520 0.036 RESID 463 (W): H 8.146 8.146 7.605 0.541 RESID 464 (R): N 117.937 117.937 114.868 3.069 RESID 464 (R): HA 3.160 3.160 4.217 -1.057 RESID 464 (R): CA 57.153 57.153 55.368 1.785 RESID 464 (R): CB 29.998 29.998 30.257 -0.259 RESID 464 (R): H 8.136 8.136 7.252 0.884 RESID 465 (H): N 109.139 109.139 115.345 -6.206 RESID 465 (H): HA 3.729 3.729 4.578 -0.849 RESID 465 (H): CA 58.797 58.797 55.590 3.207 RESID 465 (H): CB 25.377 25.377 30.804 -5.427 RESID 465 (H): H 7.359 7.359 7.679 -0.320 RESID 466 (S): N 112.123 112.123 116.347 -4.224 RESID 466 (S): HA 4.273 4.273 4.265 0.008 RESID 466 (S): CA 58.999 58.999 60.816 -1.817 RESID 466 (S): CB 63.431 63.431 63.497 -0.066 RESID 466 (S): H 6.897 6.897 7.884 -0.987 RESID 467 (M): N 121.282 121.282 118.421 2.861 RESID 467 (M): HA 4.133 4.133 4.645 -0.512 RESID 467 (M): CA 55.435 55.435 55.679 -0.244 RESID 467 (M): CB 33.206 33.206 34.034 -0.828 RESID 467 (M): H 6.766 6.766 7.269 -0.503 RESID 468 (E): N 122.864 122.864 122.161 0.703 RESID 468 (E): HA 3.754 3.754 4.188 -0.434 RESID 468 (E): CA 58.708 58.708 58.843 -0.135 RESID 468 (E): CB 29.457 29.457 28.813 0.644 RESID 468 (E): H 8.455 8.455 8.896 -0.441 RESID 469 (G): N 112.643 112.643 105.799 6.844 RESID 469 (G): CA 45.398 45.398 45.710 -0.312 RESID 469 (G): H 8.893 8.893 8.152 0.741 RESID 470 (L): N 118.167 118.167 118.402 -0.235 RESID 470 (L): HA 3.862 3.862 4.516 -0.654 RESID 470 (L): CA 54.284 54.284 53.247 1.037 RESID 470 (L): CB 42.923 42.923 41.641 1.282 RESID 470 (L): H 7.642 7.642 7.284 0.358 RESID 471 (R): N 115.958 115.958 119.311 -3.353 RESID 471 (R): HA 4.328 4.328 4.162 0.166 RESID 471 (R): CA 58.357 58.357 57.112 1.245 RESID 471 (R): CB 30.183 30.183 29.368 0.815 RESID 471 (R): H 7.256 7.256 7.859 -0.603 RESID 472 (H): N 113.710 113.710 114.513 -0.803 RESID 472 (H): HA 4.635 4.635 4.662 -0.027 RESID 472 (H): CA 56.199 56.199 55.568 0.631 RESID 472 (H): CB 30.157 30.157 29.509 0.648 RESID 472 (H): H 8.410 8.410 8.056 0.354 RESID 473 (H): N 122.456 122.456 121.353 1.103 RESID 473 (H): HA 4.418 4.418 4.323 0.095 RESID 473 (H): CA 55.485 55.485 56.405 -0.920 RESID 473 (H): CB 31.291 31.291 30.315 0.976 RESID 473 (H): H 6.899 6.899 7.225 -0.326 RESID 474 (S): N 117.590 117.590 116.485 1.105 RESID 474 (S): HA 5.065 5.065 4.913 0.152 RESID 474 (S): CA 55.164 55.164 56.189 -1.025 RESID 474 (S): CB 64.749 64.749 65.737 -0.988 RESID 474 (S): H 8.600 8.600 8.525 0.075 RESID 475 (P): HA 4.258 4.258 4.832 -0.574 RESID 475 (P): CA 62.975 62.975 62.592 0.383 RESID 475 (P): CB 31.696 31.696 32.275 -0.579 RESID 476 (L): N 123.672 123.672 122.199 1.473 RESID 476 (L): CB 44.146 44.146 45.985 -1.839 RESID 476 (L): H 8.843 8.843 8.277 0.566 RESID 477 (M): N 122.428 122.428 120.302 2.126 RESID 477 (M): HA 4.918 4.918 4.858 0.060 RESID 477 (M): CA 54.604 54.604 54.678 -0.075 RESID 477 (M): CB 34.225 34.225 34.985 -0.760 RESID 477 (M): H 8.564 8.564 8.332 0.232 RESID 478 (R): N 123.419 123.419 121.293 2.126 RESID 478 (R): CB 32.024 32.024 32.008 0.016 RESID 478 (R): H 8.825 8.825 8.513 0.312 RESID 481 (K): N 122.000 122.000 120.841 1.159 RESID 481 (K): H 8.284 8.284 8.637 -0.353 RESID 482 (N): N 119.466 119.466 113.654 5.812 RESID 482 (N): H 8.379 8.379 8.147 0.232 RESID 483 (R): N 121.400 121.400 119.043 2.357 RESID 483 (R): H 8.302 8.302 7.593 0.709 RESID 485 (S): N 115.800 115.800 114.643 1.157 RESID 485 (S): H 8.112 8.112 7.651 0.461 N HA C CA CB H RESID 428 (P): ----- 0.079 ----- -0.021 0.012 ----- RESID 429 (Y): 1.565 -0.313 ----- 0.899 -1.443 -0.324 RESID 430 (L): 7.813 -0.569 ----- 1.579 -0.370 0.125 RESID 431 (E): 4.131 ----- ----- ----- ----- -0.029 RESID 432 (D): ----- -0.336 ----- 1.604 -1.147 ----- RESID 433 (S): 3.293 0.617 ----- -0.401 2.660 -0.449 RESID 434 (L): 4.423 0.159 ----- -0.897 0.555 0.814 RESID 435 (C): -1.898 -0.633 ----- 0.381 3.707 0.150 RESID 436 (H): 3.066 -0.164 ----- 1.038 2.044 0.505 RESID 437 (I): 2.261 -0.059 ----- 0.082 -4.250 1.169 RESID 438 (C): 2.751 0.069 ----- ----- 1.897 0.712 RESID 439 (S): 1.584 0.167 ----- 0.523 1.283 -0.581 RESID 440 (S): -1.279 0.368 ----- -0.830 1.469 0.551 RESID 441 (Q): 0.896 0.095 ----- -0.108 -0.112 -0.318 RESID 442 (P): ----- -0.111 ----- 0.739 0.924 ----- RESID 443 (G): 1.910 ----- ----- 1.157 ----- 0.653 RESID 444 (P): ----- 0.226 ----- -0.948 1.118 ----- RESID 445 (F): -0.670 0.120 ----- -0.783 -3.467 0.098 RESID 446 (F): 5.672 -0.332 ----- 0.125 -1.331 0.980 RESID 447 (C): 3.795 -0.154 ----- 1.353 0.594 -0.048 RESID 448 (R): -2.709 -0.557 ----- 0.012 0.961 -0.110 RESID 449 (D): 1.936 -0.624 ----- 3.259 -0.675 -0.348 RESID 450 (Q): 5.886 -0.509 ----- 1.491 -0.298 -0.092 RESID 451 (V): -1.267 -0.150 ----- 0.790 -2.553 0.761 RESID 452 (C): 4.652 -0.445 ----- 3.790 2.113 0.489 RESID 453 (F): 12.829 -1.136 ----- 3.286 -1.595 -0.196 RESID 454 (K): -4.133 0.096 ----- -0.040 2.268 -0.663 RESID 455 (Y): 0.668 0.081 ----- -0.283 0.180 -1.398 RESID 456 (F): 1.033 1.323 ----- 0.152 1.121 0.427 RESID 457 (C): 1.819 0.226 ----- 2.609 1.113 1.046 RESID 458 (R): -1.065 -0.015 ----- 1.879 1.415 0.340 RESID 459 (S): 0.276 0.434 ----- 1.392 0.255 0.235 RESID 460 (C): 7.176 0.078 ----- 4.572 4.016 1.927 RESID 461 (W): -0.982 -0.850 ----- 1.970 -1.314 0.830 RESID 462 (H): 3.619 -0.221 ----- 0.818 0.994 0.578 RESID 463 (W): 1.765 -0.424 ----- 1.886 0.036 0.541 RESID 464 (R): 3.069 -1.057 ----- 1.785 -0.259 0.884 RESID 465 (H): -6.206 -0.849 ----- 3.207 -5.427 -0.320 RESID 466 (S): -4.224 0.008 ----- -1.817 -0.066 -0.987 RESID 467 (M): 2.861 -0.512 ----- -0.244 -0.828 -0.503 RESID 468 (E): 0.703 -0.434 ----- -0.135 0.644 -0.441 RESID 469 (G): 6.844 ----- ----- -0.312 ----- 0.741 RESID 470 (L): -0.235 -0.654 ----- 1.037 1.282 0.358 RESID 471 (R): -3.353 0.166 ----- 1.245 0.815 -0.603 RESID 472 (H): -0.803 -0.027 ----- 0.631 0.648 0.354 RESID 473 (H): 1.103 0.095 ----- -0.920 0.976 -0.326 RESID 474 (S): 1.105 0.152 ----- -1.025 -0.988 0.075 RESID 475 (P): ----- -0.574 ----- 0.383 -0.579 ----- RESID 476 (L): 1.473 ----- ----- ----- -1.839 0.566 RESID 477 (M): 2.126 0.060 ----- -0.075 -0.760 0.232 RESID 478 (R): 2.126 ----- ----- ----- 0.016 0.312 RESID 481 (K): 1.159 ----- ----- ----- ----- -0.353 RESID 482 (N): 5.812 ----- ----- ----- ----- 0.232 RESID 483 (R): 2.357 ----- ----- ----- ----- 0.709 RESID 485 (S): 1.157 ----- ----- ----- ----- 0.461 DATA CS_STAT_INFO N RMS: 3.723 ppm Count: 51 Average Difference: -1.713 +/- 3.338 ppm DATA CS_STAT_INFO HA RMS: 0.507 ppm Count: 51 Average Difference: 0.178 +/- 0.479 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.557 ppm Count: 48 Average Difference: -0.763 +/- 1.371 ppm DATA CS_STAT_INFO CB RMS: 1.782 ppm Count: 49 Average Difference: -0.091 +/- 1.798 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 51 Average Difference: -0.191 +/- 0.604 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 126.836 -1.057 RESID 427 (D): HA 4.829 4.829 4.984 -0.155 RESID 427 (D): CA 52.150 52.150 53.239 -1.089 RESID 427 (D): CB 41.537 41.537 43.555 -2.018 RESID 427 (D): H 8.293 8.293 8.844 -0.551 RESID 428 (P): HA 4.229 4.229 4.385 -0.156 RESID 428 (P): CA 63.337 63.337 63.489 -0.152 RESID 428 (P): CB 32.019 32.019 32.314 -0.295 RESID 429 (Y): N 119.152 119.152 116.272 2.880 RESID 429 (Y): HA 4.421 4.421 4.105 0.316 RESID 429 (Y): CA 57.961 57.961 58.996 -1.035 RESID 429 (Y): CB 37.968 37.968 37.356 0.612 RESID 429 (Y): H 8.136 8.136 7.853 0.283 RESID 430 (L): N 122.733 122.733 119.485 3.248 RESID 430 (L): HA 4.205 4.205 4.590 -0.385 RESID 430 (L): CA 54.950 54.950 53.806 1.144 RESID 430 (L): CB 42.474 42.474 44.942 -2.468 RESID 430 (L): H 7.596 7.596 7.261 0.335 RESID 431 (E): N 120.614 120.614 120.641 -0.027 RESID 431 (E): H 8.157 8.157 8.275 -0.118 RESID 432 (D): HA 4.387 4.387 4.392 -0.005 RESID 432 (D): CA 54.365 54.365 55.085 -0.720 RESID 432 (D): CB 41.027 41.027 40.100 0.927 RESID 433 (S): N 116.511 116.511 114.478 2.033 RESID 433 (S): HA 4.222 4.222 3.852 0.370 RESID 433 (S): CA 57.811 57.811 57.020 0.791 RESID 433 (S): CB 64.342 64.342 62.362 1.980 RESID 433 (S): H 7.926 7.926 7.742 0.184 RESID 434 (L): N 124.239 124.239 123.050 1.189 RESID 434 (L): HA 4.301 4.301 3.976 0.325 RESID 434 (L): CA 54.780 54.780 56.005 -1.224 RESID 434 (L): CB 43.682 43.682 42.895 0.787 RESID 434 (L): H 8.161 8.161 7.180 0.981 RESID 435 (C): N 121.658 121.658 124.840 -3.182 RESID 435 (C): HA 3.767 3.767 4.373 -0.606 RESID 435 (C): CA 60.505 60.505 60.083 0.422 RESID 435 (C): CB 31.833 31.833 28.045 3.788 RESID 435 (C): H 8.341 8.341 8.151 0.190 RESID 436 (H): N 129.654 129.654 127.266 2.388 RESID 436 (H): HA 4.436 4.436 4.576 -0.140 RESID 436 (H): CA 58.775 58.775 57.815 0.960 RESID 436 (H): CB 32.431 32.431 30.294 2.137 RESID 436 (H): H 9.087 9.087 8.644 0.443 RESID 437 (I): N 121.647 121.647 118.901 2.746 RESID 437 (I): HA 4.122 4.122 4.071 0.051 RESID 437 (I): CA 61.632 61.632 61.438 0.194 RESID 437 (I): CB 35.149 35.149 39.412 -4.263 RESID 437 (I): H 9.294 9.294 7.895 1.399 RESID 438 (C): N 118.756 118.756 116.358 2.398 RESID 438 (C): HA 4.719 4.719 4.600 0.119 RESID 438 (C): CB 31.931 31.931 29.728 2.203 RESID 438 (C): H 8.503 8.503 7.706 0.797 RESID 439 (S): N 116.341 116.341 116.063 0.278 RESID 439 (S): HA 4.348 4.348 4.190 0.158 RESID 439 (S): CA 60.131 60.131 59.706 0.425 RESID 439 (S): CB 62.642 62.642 61.137 1.505 RESID 439 (S): H 7.561 7.561 8.281 -0.720 RESID 440 (S): N 113.455 113.455 114.969 -1.514 RESID 440 (S): HA 4.777 4.777 4.388 0.389 RESID 440 (S): CA 58.703 58.703 59.984 -1.281 RESID 440 (S): CB 65.681 65.681 64.026 1.655 RESID 440 (S): H 8.272 8.272 7.891 0.381 RESID 441 (Q): N 118.674 118.674 115.863 2.811 RESID 441 (Q): HA 4.865 4.865 4.681 0.184 RESID 441 (Q): CA 52.802 52.802 52.850 -0.048 RESID 441 (Q): CB 30.560 30.560 28.946 1.614 RESID 441 (Q): H 7.355 7.355 7.593 -0.238 RESID 442 (P): HA 4.349 4.349 4.262 0.087 RESID 442 (P): CA 63.693 63.693 62.772 0.921 RESID 442 (P): CB 32.549 32.549 31.126 1.423 RESID 443 (G): N 110.126 110.126 113.252 -3.126 RESID 443 (G): CA 46.097 46.097 43.892 2.205 RESID 443 (G): H 8.819 8.819 7.941 0.878 RESID 444 (P): HA 4.387 4.387 4.383 0.004 RESID 444 (P): CA 63.025 63.025 63.372 -0.347 RESID 444 (P): CB 32.737 32.737 31.955 0.782 RESID 445 (F): N 116.262 116.262 116.476 -0.214 RESID 445 (F): HA 4.962 4.962 5.318 -0.356 RESID 445 (F): CA 56.014 56.014 55.858 0.155 RESID 445 (F): CB 40.028 40.028 42.364 -2.336 RESID 445 (F): H 8.066 8.066 7.711 0.355 RESID 446 (F): N 126.081 126.081 120.822 5.259 RESID 446 (F): HA 5.050 5.050 5.351 -0.301 RESID 446 (F): CA 56.775 56.775 56.548 0.227 RESID 446 (F): CB 41.731 41.731 43.274 -1.543 RESID 446 (F): H 9.446 9.446 8.293 1.153 RESID 447 (C): N 128.746 128.746 121.968 6.778 RESID 447 (C): HA 4.874 4.874 4.846 0.028 RESID 447 (C): CA 58.263 58.263 56.940 1.323 RESID 447 (C): CB 30.994 30.994 30.750 0.244 RESID 447 (C): H 7.729 7.729 7.276 0.453 RESID 448 (R): N 125.530 125.530 121.977 3.553 RESID 448 (R): HA 4.080 4.080 4.637 -0.557 RESID 448 (R): CA 55.854 55.854 56.373 -0.519 RESID 448 (R): CB 31.200 31.200 31.204 -0.004 RESID 448 (R): H 8.783 8.783 8.615 0.168 RESID 449 (D): N 123.969 123.969 120.897 3.072 RESID 449 (D): HA 4.155 4.155 4.691 -0.536 RESID 449 (D): CA 56.118 56.118 54.074 2.044 RESID 449 (D): CB 43.634 43.634 41.871 1.762 RESID 449 (D): H 8.117 8.117 7.436 0.681 RESID 450 (Q): N 125.410 125.410 120.565 4.845 RESID 450 (Q): HA 3.832 3.832 4.080 -0.248 RESID 450 (Q): CA 59.127 59.127 58.309 0.818 RESID 450 (Q): CB 28.699 28.699 28.054 0.645 RESID 450 (Q): H 8.670 8.670 8.794 -0.124 RESID 451 (V): N 113.164 113.164 112.420 0.744 RESID 451 (V): HA 4.240 4.240 4.371 -0.131 RESID 451 (V): CA 63.199 63.199 61.466 1.733 RESID 451 (V): CB 31.439 31.439 31.864 -0.425 RESID 451 (V): H 8.591 8.591 7.842 0.749 RESID 452 (C): N 120.986 120.986 114.458 6.528 RESID 452 (C): HA 4.502 4.502 4.941 -0.439 RESID 452 (C): CA 60.474 60.474 57.350 3.124 RESID 452 (C): CB 31.715 31.715 26.854 4.861 RESID 452 (C): H 7.963 7.963 7.625 0.338 RESID 453 (F): N 129.406 129.406 124.469 4.937 RESID 453 (F): HA 4.121 4.121 4.615 -0.494 RESID 453 (F): CA 59.700 59.700 57.741 1.959 RESID 453 (F): CB 38.328 38.328 37.279 1.049 RESID 453 (F): H 7.880 7.880 8.470 -0.590 RESID 454 (K): N 113.628 113.628 118.761 -5.133 RESID 454 (K): HA 4.423 4.423 4.365 0.058 RESID 454 (K): CA 54.050 54.050 53.094 0.956 RESID 454 (K): CB 37.833 37.833 35.614 2.219 RESID 454 (K): H 6.384 6.384 7.797 -1.413 RESID 455 (Y): N 117.756 117.756 117.351 0.405 RESID 455 (Y): HA 5.111 5.111 5.065 0.046 RESID 455 (Y): CA 58.616 58.616 58.500 0.116 RESID 455 (Y): CB 39.956 39.956 39.905 0.051 RESID 455 (Y): H 7.100 7.100 8.531 -1.431 RESID 456 (F): N 117.529 117.529 116.167 1.362 RESID 456 (F): HA 6.342 6.342 5.145 1.197 RESID 456 (F): CA 57.017 57.017 56.895 0.122 RESID 456 (F): CB 45.138 45.138 44.217 0.921 RESID 456 (F): H 9.527 9.527 8.969 0.558 RESID 457 (C): N 119.575 119.575 117.059 2.516 RESID 457 (C): HA 5.435 5.435 5.232 0.203 RESID 457 (C): CA 58.044 58.044 55.806 2.239 RESID 457 (C): CB 32.277 32.277 31.411 0.866 RESID 457 (C): H 9.710 9.710 8.909 0.801 RESID 458 (R): N 120.479 120.479 120.982 -0.503 RESID 458 (R): HA 3.750 3.750 4.056 -0.306 RESID 458 (R): CA 60.863 60.863 59.857 1.006 RESID 458 (R): CB 30.407 30.407 29.888 0.519 RESID 458 (R): H 9.300 9.300 9.127 0.173 RESID 459 (S): N 114.502 114.502 115.343 -0.841 RESID 459 (S): HA 4.424 4.424 4.525 -0.101 RESID 459 (S): CA 62.116 62.116 60.707 1.409 RESID 459 (S): CB 62.828 62.828 63.200 -0.372 RESID 459 (S): H 8.482 8.482 8.217 0.265 RESID 460 (C): N 126.957 126.957 120.297 6.660 RESID 460 (C): HA 4.402 4.402 4.563 -0.161 RESID 460 (C): CA 65.041 65.041 61.102 3.939 RESID 460 (C): CB 30.694 30.694 26.485 4.209 RESID 460 (C): H 9.474 9.474 7.900 1.574 RESID 461 (W): N 121.032 121.032 122.541 -1.509 RESID 461 (W): HA 3.259 3.259 4.140 -0.881 RESID 461 (W): CA 62.794 62.794 60.785 2.009 RESID 461 (W): CB 27.672 27.672 29.272 -1.600 RESID 461 (W): H 9.553 9.553 8.943 0.610 RESID 462 (H): N 119.358 119.358 114.486 4.872 RESID 462 (H): HA 4.280 4.280 4.552 -0.272 RESID 462 (H): CA 59.828 59.828 58.840 0.988 RESID 462 (H): CB 30.330 30.330 29.680 0.650 RESID 462 (H): H 8.007 8.007 7.751 0.256 RESID 463 (W): N 121.005 121.005 121.303 -0.298 RESID 463 (W): HA 4.179 4.179 4.535 -0.356 RESID 463 (W): CA 60.915 60.915 59.308 1.607 RESID 463 (W): CB 28.556 28.556 30.062 -1.506 RESID 463 (W): H 8.146 8.146 7.715 0.431 RESID 464 (R): N 117.937 117.937 116.474 1.463 RESID 464 (R): HA 3.160 3.160 3.927 -0.767 RESID 464 (R): CA 57.153 57.153 56.173 0.980 RESID 464 (R): CB 29.998 29.998 31.127 -1.129 RESID 464 (R): H 8.136 8.136 7.221 0.915 RESID 465 (H): N 109.139 109.139 116.703 -7.564 RESID 465 (H): HA 3.729 3.729 4.427 -0.698 RESID 465 (H): CA 58.797 58.797 56.220 2.577 RESID 465 (H): CB 25.377 25.377 30.289 -4.912 RESID 465 (H): H 7.359 7.359 8.104 -0.745 RESID 466 (S): N 112.123 112.123 114.657 -2.534 RESID 466 (S): HA 4.273 4.273 4.405 -0.132 RESID 466 (S): CA 58.999 58.999 58.477 0.522 RESID 466 (S): CB 63.431 63.431 63.129 0.302 RESID 466 (S): H 6.897 6.897 8.075 -1.178 RESID 467 (M): N 121.282 121.282 119.603 1.679 RESID 467 (M): HA 4.133 4.133 4.534 -0.401 RESID 467 (M): CA 55.435 55.435 55.925 -0.490 RESID 467 (M): CB 33.206 33.206 33.487 -0.281 RESID 467 (M): H 6.766 6.766 7.084 -0.318 RESID 468 (E): N 122.864 122.864 122.918 -0.054 RESID 468 (E): HA 3.754 3.754 4.189 -0.435 RESID 468 (E): CA 58.708 58.708 56.500 2.208 RESID 468 (E): CB 29.457 29.457 27.387 2.070 RESID 468 (E): H 8.455 8.455 8.574 -0.119 RESID 469 (G): N 112.643 112.643 109.827 2.816 RESID 469 (G): CA 45.398 45.398 45.747 -0.349 RESID 469 (G): H 8.893 8.893 8.315 0.578 RESID 470 (L): N 118.167 118.167 120.102 -1.935 RESID 470 (L): HA 3.862 3.862 4.348 -0.486 RESID 470 (L): CA 54.284 54.284 53.631 0.653 RESID 470 (L): CB 42.923 42.923 41.824 1.099 RESID 470 (L): H 7.642 7.642 7.281 0.361 RESID 471 (R): N 115.958 115.958 118.544 -2.586 RESID 471 (R): HA 4.328 4.328 4.102 0.226 RESID 471 (R): CA 58.357 58.357 57.120 1.238 RESID 471 (R): CB 30.183 30.183 29.103 1.080 RESID 471 (R): H 7.256 7.256 8.318 -1.062 RESID 472 (H): N 113.710 113.710 113.181 0.529 RESID 472 (H): HA 4.635 4.635 4.636 -0.001 RESID 472 (H): CA 56.199 56.199 55.598 0.601 RESID 472 (H): CB 30.157 30.157 29.586 0.571 RESID 472 (H): H 8.410 8.410 7.938 0.472 RESID 473 (H): N 122.456 122.456 121.090 1.366 RESID 473 (H): HA 4.418 4.418 4.451 -0.033 RESID 473 (H): CA 55.485 55.485 55.892 -0.407 RESID 473 (H): CB 31.291 31.291 30.322 0.969 RESID 473 (H): H 6.899 6.899 7.172 -0.273 RESID 474 (S): N 117.590 117.590 116.498 1.092 RESID 474 (S): HA 5.065 5.065 4.859 0.206 RESID 474 (S): CA 55.164 55.164 55.663 -0.499 RESID 474 (S): CB 64.749 64.749 66.029 -1.280 RESID 474 (S): H 8.600 8.600 8.321 0.279 RESID 475 (P): HA 4.258 4.258 3.742 0.516 RESID 475 (P): CA 62.975 62.975 63.013 -0.038 RESID 475 (P): CB 31.696 31.696 31.797 -0.101 RESID 476 (L): N 123.672 123.672 121.443 2.229 RESID 476 (L): CB 44.146 44.146 46.438 -2.292 RESID 476 (L): H 8.843 8.843 8.325 0.518 RESID 477 (M): N 122.428 122.428 119.707 2.721 RESID 477 (M): HA 4.918 4.918 4.887 0.031 RESID 477 (M): CA 54.604 54.604 55.130 -0.526 RESID 477 (M): CB 34.225 34.225 34.671 -0.446 RESID 477 (M): H 8.564 8.564 8.370 0.194 RESID 478 (R): N 123.419 123.419 126.493 -3.074 RESID 478 (R): CB 32.024 32.024 32.823 -0.799 RESID 478 (R): H 8.825 8.825 8.359 0.466 RESID 481 (K): N 122.000 122.000 118.762 3.238 RESID 481 (K): H 8.284 8.284 8.220 0.064 RESID 482 (N): N 119.466 119.466 118.151 1.315 RESID 482 (N): H 8.379 8.379 8.341 0.038 RESID 483 (R): N 121.400 121.400 120.768 0.632 RESID 483 (R): H 8.302 8.302 8.789 -0.487 RESID 485 (S): N 115.800 115.800 115.014 0.786 RESID 485 (S): H 8.112 8.112 8.499 -0.387 N HA C CA CB H RESID 428 (P): ----- -0.156 ----- -0.152 -0.295 ----- RESID 429 (Y): 2.880 0.316 ----- -1.035 0.612 0.283 RESID 430 (L): 3.248 -0.385 ----- 1.144 -2.468 0.335 RESID 431 (E): -0.027 ----- ----- ----- ----- -0.118 RESID 432 (D): ----- -0.005 ----- -0.720 0.927 ----- RESID 433 (S): 2.033 0.370 ----- 0.791 1.980 0.184 RESID 434 (L): 1.189 0.325 ----- -1.224 0.787 0.981 RESID 435 (C): -3.182 -0.606 ----- 0.422 3.788 0.190 RESID 436 (H): 2.388 -0.140 ----- 0.960 2.137 0.443 RESID 437 (I): 2.746 0.051 ----- 0.194 -4.263 1.399 RESID 438 (C): 2.398 0.119 ----- ----- 2.203 0.797 RESID 439 (S): 0.278 0.158 ----- 0.425 1.505 -0.720 RESID 440 (S): -1.514 0.389 ----- -1.281 1.655 0.381 RESID 441 (Q): 2.811 0.184 ----- -0.048 1.614 -0.238 RESID 442 (P): ----- 0.087 ----- 0.921 1.423 ----- RESID 443 (G): -3.126 ----- ----- 2.205 ----- 0.878 RESID 444 (P): ----- 0.004 ----- -0.347 0.782 ----- RESID 445 (F): -0.214 -0.356 ----- 0.155 -2.336 0.355 RESID 446 (F): 5.259 -0.301 ----- 0.227 -1.543 1.153 RESID 447 (C): 6.778 0.028 ----- 1.323 0.244 0.453 RESID 448 (R): 3.553 -0.557 ----- -0.519 -0.004 0.168 RESID 449 (D): 3.072 -0.536 ----- 2.044 1.762 0.681 RESID 450 (Q): 4.845 -0.248 ----- 0.818 0.645 -0.124 RESID 451 (V): 0.744 -0.131 ----- 1.733 -0.425 0.749 RESID 452 (C): 6.528 -0.439 ----- 3.124 4.861 0.338 RESID 453 (F): 4.937 -0.494 ----- 1.959 1.049 -0.590 RESID 454 (K): -5.133 0.058 ----- 0.956 2.219 -1.413 RESID 455 (Y): 0.405 0.046 ----- 0.116 0.051 -1.431 RESID 456 (F): 1.362 1.197 ----- 0.122 0.921 0.558 RESID 457 (C): 2.516 0.203 ----- 2.239 0.866 0.801 RESID 458 (R): -0.503 -0.306 ----- 1.006 0.519 0.173 RESID 459 (S): -0.841 -0.101 ----- 1.409 -0.372 0.265 RESID 460 (C): 6.660 -0.161 ----- 3.939 4.209 1.574 RESID 461 (W): -1.509 -0.881 ----- 2.009 -1.600 0.610 RESID 462 (H): 4.872 -0.272 ----- 0.988 0.650 0.256 RESID 463 (W): -0.298 -0.356 ----- 1.607 -1.506 0.431 RESID 464 (R): 1.463 -0.767 ----- 0.980 -1.129 0.915 RESID 465 (H): -7.564 -0.698 ----- 2.577 -4.912 -0.745 RESID 466 (S): -2.534 -0.132 ----- 0.522 0.302 -1.178 RESID 467 (M): 1.679 -0.401 ----- -0.490 -0.281 -0.318 RESID 468 (E): -0.054 -0.435 ----- 2.208 2.070 -0.119 RESID 469 (G): 2.816 ----- ----- -0.349 ----- 0.578 RESID 470 (L): -1.935 -0.486 ----- 0.653 1.099 0.361 RESID 471 (R): -2.586 0.226 ----- 1.238 1.080 -1.062 RESID 472 (H): 0.529 -0.001 ----- 0.601 0.571 0.472 RESID 473 (H): 1.366 -0.033 ----- -0.407 0.969 -0.273 RESID 474 (S): 1.092 0.206 ----- -0.499 -1.280 0.279 RESID 475 (P): ----- 0.516 ----- -0.038 -0.101 ----- RESID 476 (L): 2.229 ----- ----- ----- -2.292 0.518 RESID 477 (M): 2.721 0.031 ----- -0.526 -0.446 0.194 RESID 478 (R): -3.074 ----- ----- ----- -0.799 0.466 RESID 481 (K): 3.238 ----- ----- ----- ----- 0.064 RESID 482 (N): 1.315 ----- ----- ----- ----- 0.038 RESID 483 (R): 0.632 ----- ----- ----- ----- -0.487 RESID 485 (S): 0.786 ----- ----- ----- ----- -0.387 DATA CS_STAT_INFO N RMS: 3.109 ppm Count: 51 Average Difference: -1.102 +/- 2.936 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 51 Average Difference: 0.136 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 48 Average Difference: -0.685 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.893 ppm Count: 49 Average Difference: -0.315 +/- 1.886 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 51 Average Difference: -0.168 +/- 0.657 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 124.615 1.164 RESID 427 (D): HA 4.829 4.829 5.008 -0.179 RESID 427 (D): CA 52.150 52.150 52.648 -0.498 RESID 427 (D): CB 41.537 41.537 43.116 -1.579 RESID 427 (D): H 8.293 8.293 8.573 -0.280 RESID 428 (P): HA 4.229 4.229 4.353 -0.124 RESID 428 (P): CA 63.337 63.337 63.333 0.004 RESID 428 (P): CB 32.019 32.019 31.727 0.292 RESID 429 (Y): N 119.152 119.152 114.907 4.245 RESID 429 (Y): HA 4.421 4.421 4.108 0.313 RESID 429 (Y): CA 57.961 57.961 59.441 -1.480 RESID 429 (Y): CB 37.968 37.968 36.694 1.274 RESID 429 (Y): H 8.136 8.136 8.388 -0.252 RESID 430 (L): N 122.733 122.733 115.625 7.108 RESID 430 (L): HA 4.205 4.205 4.414 -0.209 RESID 430 (L): CA 54.950 54.950 52.987 1.962 RESID 430 (L): CB 42.474 42.474 45.215 -2.741 RESID 430 (L): H 7.596 7.596 7.485 0.111 RESID 431 (E): N 120.614 120.614 120.295 0.319 RESID 431 (E): H 8.157 8.157 8.001 0.156 RESID 432 (D): HA 4.387 4.387 4.462 -0.075 RESID 432 (D): CA 54.365 54.365 55.768 -1.403 RESID 432 (D): CB 41.027 41.027 40.866 0.161 RESID 433 (S): N 116.511 116.511 113.087 3.424 RESID 433 (S): HA 4.222 4.222 3.474 0.748 RESID 433 (S): CA 57.811 57.811 58.371 -0.560 RESID 433 (S): CB 64.342 64.342 62.832 1.510 RESID 433 (S): H 7.926 7.926 7.973 -0.047 RESID 434 (L): N 124.239 124.239 122.902 1.337 RESID 434 (L): HA 4.301 4.301 4.075 0.226 RESID 434 (L): CA 54.780 54.780 55.332 -0.552 RESID 434 (L): CB 43.682 43.682 42.931 0.751 RESID 434 (L): H 8.161 8.161 6.923 1.238 RESID 435 (C): N 121.658 121.658 125.563 -3.905 RESID 435 (C): HA 3.767 3.767 4.447 -0.680 RESID 435 (C): CA 60.505 60.505 59.335 1.170 RESID 435 (C): CB 31.833 31.833 27.240 4.593 RESID 435 (C): H 8.341 8.341 8.009 0.332 RESID 436 (H): N 129.654 129.654 128.057 1.597 RESID 436 (H): HA 4.436 4.436 4.652 -0.216 RESID 436 (H): CA 58.775 58.775 57.547 1.228 RESID 436 (H): CB 32.431 32.431 30.255 2.176 RESID 436 (H): H 9.087 9.087 8.700 0.387 RESID 437 (I): N 121.647 121.647 118.484 3.163 RESID 437 (I): HA 4.122 4.122 4.430 -0.308 RESID 437 (I): CA 61.632 61.632 61.795 -0.163 RESID 437 (I): CB 35.149 35.149 39.188 -4.040 RESID 437 (I): H 9.294 9.294 8.050 1.244 RESID 438 (C): N 118.756 118.756 115.928 2.828 RESID 438 (C): HA 4.719 4.719 4.771 -0.052 RESID 438 (C): CB 31.931 31.931 30.523 1.408 RESID 438 (C): H 8.503 8.503 7.760 0.743 RESID 439 (S): N 116.341 116.341 115.685 0.656 RESID 439 (S): HA 4.348 4.348 4.128 0.220 RESID 439 (S): CA 60.131 60.131 59.478 0.652 RESID 439 (S): CB 62.642 62.642 60.978 1.664 RESID 439 (S): H 7.561 7.561 7.819 -0.258 RESID 440 (S): N 113.455 113.455 114.716 -1.261 RESID 440 (S): HA 4.777 4.777 4.376 0.401 RESID 440 (S): CA 58.703 58.703 59.765 -1.062 RESID 440 (S): CB 65.681 65.681 63.917 1.764 RESID 440 (S): H 8.272 8.272 7.847 0.425 RESID 441 (Q): N 118.674 118.674 118.003 0.671 RESID 441 (Q): HA 4.865 4.865 4.702 0.163 RESID 441 (Q): CA 52.802 52.802 53.051 -0.249 RESID 441 (Q): CB 30.560 30.560 28.855 1.705 RESID 441 (Q): H 7.355 7.355 7.503 -0.148 RESID 442 (P): HA 4.349 4.349 4.264 0.085 RESID 442 (P): CA 63.693 63.693 63.150 0.543 RESID 442 (P): CB 32.549 32.549 31.622 0.927 RESID 443 (G): N 110.126 110.126 107.022 3.104 RESID 443 (G): CA 46.097 46.097 44.696 1.401 RESID 443 (G): H 8.819 8.819 7.317 1.502 RESID 444 (P): HA 4.387 4.387 4.454 -0.067 RESID 444 (P): CA 63.025 63.025 63.841 -0.816 RESID 444 (P): CB 32.737 32.737 32.141 0.596 RESID 445 (F): N 116.262 116.262 117.410 -1.148 RESID 445 (F): HA 4.962 4.962 5.516 -0.554 RESID 445 (F): CA 56.014 56.014 56.248 -0.234 RESID 445 (F): CB 40.028 40.028 43.172 -3.143 RESID 445 (F): H 8.066 8.066 7.868 0.198 RESID 446 (F): N 126.081 126.081 121.606 4.475 RESID 446 (F): HA 5.050 5.050 5.157 -0.107 RESID 446 (F): CA 56.775 56.775 56.200 0.576 RESID 446 (F): CB 41.731 41.731 42.726 -0.995 RESID 446 (F): H 9.446 9.446 8.480 0.966 RESID 447 (C): N 128.746 128.746 127.365 1.381 RESID 447 (C): HA 4.874 4.874 4.845 0.029 RESID 447 (C): CA 58.263 58.263 57.442 0.821 RESID 447 (C): CB 30.994 30.994 29.928 1.066 RESID 447 (C): H 7.729 7.729 8.106 -0.377 RESID 448 (R): N 125.530 125.530 124.737 0.793 RESID 448 (R): HA 4.080 4.080 4.001 0.079 RESID 448 (R): CA 55.854 55.854 55.197 0.657 RESID 448 (R): CB 31.200 31.200 30.399 0.801 RESID 448 (R): H 8.783 8.783 8.328 0.455 RESID 449 (D): N 123.969 123.969 120.593 3.376 RESID 449 (D): HA 4.155 4.155 4.489 -0.334 RESID 449 (D): CA 56.118 56.118 55.343 0.775 RESID 449 (D): CB 43.634 43.634 41.385 2.249 RESID 449 (D): H 8.117 8.117 7.411 0.706 RESID 450 (Q): N 125.410 125.410 119.415 5.995 RESID 450 (Q): HA 3.832 3.832 4.037 -0.205 RESID 450 (Q): CA 59.127 59.127 58.407 0.720 RESID 450 (Q): CB 28.699 28.699 28.273 0.426 RESID 450 (Q): H 8.670 8.670 8.850 -0.180 RESID 451 (V): N 113.164 113.164 111.797 1.367 RESID 451 (V): HA 4.240 4.240 4.342 -0.102 RESID 451 (V): CA 63.199 63.199 61.257 1.942 RESID 451 (V): CB 31.439 31.439 31.953 -0.514 RESID 451 (V): H 8.591 8.591 7.695 0.896 RESID 452 (C): N 120.986 120.986 118.997 1.989 RESID 452 (C): HA 4.502 4.502 4.879 -0.377 RESID 452 (C): CA 60.474 60.474 59.916 0.558 RESID 452 (C): CB 31.715 31.715 29.153 2.562 RESID 452 (C): H 7.963 7.963 7.712 0.251 RESID 453 (F): N 129.406 129.406 119.986 9.420 RESID 453 (F): HA 4.121 4.121 4.129 -0.008 RESID 453 (F): CA 59.700 59.700 59.523 0.177 RESID 453 (F): CB 38.328 38.328 37.445 0.883 RESID 453 (F): H 7.880 7.880 8.083 -0.203 RESID 454 (K): N 113.628 113.628 116.009 -2.381 RESID 454 (K): HA 4.423 4.423 4.276 0.147 RESID 454 (K): CA 54.050 54.050 53.555 0.495 RESID 454 (K): CB 37.833 37.833 36.407 1.426 RESID 454 (K): H 6.384 6.384 7.386 -1.002 RESID 455 (Y): N 117.756 117.756 117.355 0.401 RESID 455 (Y): HA 5.111 5.111 4.967 0.144 RESID 455 (Y): CA 58.616 58.616 58.819 -0.203 RESID 455 (Y): CB 39.956 39.956 39.962 -0.006 RESID 455 (Y): H 7.100 7.100 7.752 -0.652 RESID 456 (F): N 117.529 117.529 116.338 1.191 RESID 456 (F): HA 6.342 6.342 5.112 1.230 RESID 456 (F): CA 57.017 57.017 56.928 0.089 RESID 456 (F): CB 45.138 45.138 44.117 1.021 RESID 456 (F): H 9.527 9.527 9.040 0.487 RESID 457 (C): N 119.575 119.575 116.868 2.707 RESID 457 (C): HA 5.435 5.435 5.220 0.215 RESID 457 (C): CA 58.044 58.044 55.844 2.200 RESID 457 (C): CB 32.277 32.277 31.133 1.144 RESID 457 (C): H 9.710 9.710 8.825 0.885 RESID 458 (R): N 120.479 120.479 120.903 -0.424 RESID 458 (R): HA 3.750 3.750 3.803 -0.053 RESID 458 (R): CA 60.863 60.863 59.641 1.222 RESID 458 (R): CB 30.407 30.407 29.718 0.689 RESID 458 (R): H 9.300 9.300 9.040 0.260 RESID 459 (S): N 114.502 114.502 114.036 0.466 RESID 459 (S): HA 4.424 4.424 4.025 0.399 RESID 459 (S): CA 62.116 62.116 60.621 1.495 RESID 459 (S): CB 62.828 62.828 62.623 0.205 RESID 459 (S): H 8.482 8.482 8.106 0.376 RESID 460 (C): N 126.957 126.957 119.769 7.188 RESID 460 (C): HA 4.402 4.402 4.340 0.062 RESID 460 (C): CA 65.041 65.041 60.661 4.380 RESID 460 (C): CB 30.694 30.694 26.613 4.081 RESID 460 (C): H 9.474 9.474 7.538 1.936 RESID 461 (W): N 121.032 121.032 121.987 -0.955 RESID 461 (W): HA 3.259 3.259 4.011 -0.752 RESID 461 (W): CA 62.794 62.794 60.693 2.101 RESID 461 (W): CB 27.672 27.672 28.963 -1.291 RESID 461 (W): H 9.553 9.553 8.628 0.925 RESID 462 (H): N 119.358 119.358 115.387 3.971 RESID 462 (H): HA 4.280 4.280 4.492 -0.212 RESID 462 (H): CA 59.828 59.828 59.038 0.791 RESID 462 (H): CB 30.330 30.330 29.320 1.010 RESID 462 (H): H 8.007 8.007 7.428 0.579 RESID 463 (W): N 121.005 121.005 117.546 3.459 RESID 463 (W): HA 4.179 4.179 4.652 -0.473 RESID 463 (W): CA 60.915 60.915 57.690 3.225 RESID 463 (W): CB 28.556 28.556 28.603 -0.047 RESID 463 (W): H 8.146 8.146 7.498 0.648 RESID 464 (R): N 117.937 117.937 115.211 2.726 RESID 464 (R): HA 3.160 3.160 4.240 -1.080 RESID 464 (R): CA 57.153 57.153 55.282 1.871 RESID 464 (R): CB 29.998 29.998 30.316 -0.318 RESID 464 (R): H 8.136 8.136 7.210 0.926 RESID 465 (H): N 109.139 109.139 115.792 -6.653 RESID 465 (H): HA 3.729 3.729 4.666 -0.937 RESID 465 (H): CA 58.797 58.797 55.206 3.591 RESID 465 (H): CB 25.377 25.377 30.338 -4.961 RESID 465 (H): H 7.359 7.359 7.495 -0.136 RESID 466 (S): N 112.123 112.123 115.998 -3.875 RESID 466 (S): HA 4.273 4.273 4.310 -0.037 RESID 466 (S): CA 58.999 58.999 60.601 -1.602 RESID 466 (S): CB 63.431 63.431 63.463 -0.032 RESID 466 (S): H 6.897 6.897 7.780 -0.883 RESID 467 (M): N 121.282 121.282 119.148 2.134 RESID 467 (M): HA 4.133 4.133 4.721 -0.588 RESID 467 (M): CA 55.435 55.435 54.784 0.651 RESID 467 (M): CB 33.206 33.206 33.573 -0.367 RESID 467 (M): H 6.766 6.766 7.703 -0.937 RESID 468 (E): N 122.864 122.864 122.112 0.752 RESID 468 (E): HA 3.754 3.754 4.237 -0.483 RESID 468 (E): CA 58.708 58.708 58.574 0.134 RESID 468 (E): CB 29.457 29.457 28.755 0.702 RESID 468 (E): H 8.455 8.455 8.956 -0.501 RESID 469 (G): N 112.643 112.643 105.868 6.775 RESID 469 (G): CA 45.398 45.398 45.832 -0.434 RESID 469 (G): H 8.893 8.893 8.119 0.774 RESID 470 (L): N 118.167 118.167 118.168 -0.001 RESID 470 (L): HA 3.862 3.862 4.445 -0.583 RESID 470 (L): CA 54.284 54.284 53.273 1.011 RESID 470 (L): CB 42.923 42.923 41.804 1.119 RESID 470 (L): H 7.642 7.642 7.244 0.398 RESID 471 (R): N 115.958 115.958 118.720 -2.762 RESID 471 (R): HA 4.328 4.328 4.067 0.261 RESID 471 (R): CA 58.357 58.357 57.550 0.807 RESID 471 (R): CB 30.183 30.183 29.745 0.438 RESID 471 (R): H 7.256 7.256 7.726 -0.470 RESID 472 (H): N 113.710 113.710 113.212 0.498 RESID 472 (H): HA 4.635 4.635 4.602 0.033 RESID 472 (H): CA 56.199 56.199 55.753 0.446 RESID 472 (H): CB 30.157 30.157 29.614 0.542 RESID 472 (H): H 8.410 8.410 8.099 0.311 RESID 473 (H): N 122.456 122.456 120.055 2.401 RESID 473 (H): HA 4.418 4.418 4.341 0.077 RESID 473 (H): CA 55.485 55.485 56.331 -0.846 RESID 473 (H): CB 31.291 31.291 30.680 0.611 RESID 473 (H): H 6.899 6.899 7.092 -0.193 RESID 474 (S): N 117.590 117.590 117.151 0.439 RESID 474 (S): HA 5.065 5.065 4.917 0.148 RESID 474 (S): CA 55.164 55.164 55.720 -0.556 RESID 474 (S): CB 64.749 64.749 65.040 -0.291 RESID 474 (S): H 8.600 8.600 8.652 -0.052 RESID 475 (P): HA 4.258 4.258 4.938 -0.680 RESID 475 (P): CA 62.975 62.975 62.189 0.786 RESID 475 (P): CB 31.696 31.696 31.931 -0.235 RESID 476 (L): N 123.672 123.672 123.190 0.482 RESID 476 (L): CB 44.146 44.146 44.384 -0.238 RESID 476 (L): H 8.843 8.843 8.346 0.497 RESID 477 (M): N 122.428 122.428 120.939 1.489 RESID 477 (M): HA 4.918 4.918 4.862 0.056 RESID 477 (M): CA 54.604 54.604 55.124 -0.520 RESID 477 (M): CB 34.225 34.225 33.377 0.848 RESID 477 (M): H 8.564 8.564 8.452 0.112 RESID 478 (R): N 123.419 123.419 125.449 -2.030 RESID 478 (R): CB 32.024 32.024 33.743 -1.719 RESID 478 (R): H 8.825 8.825 8.227 0.598 RESID 481 (K): N 122.000 122.000 120.238 1.762 RESID 481 (K): H 8.284 8.284 8.092 0.192 RESID 482 (N): N 119.466 119.466 118.635 0.831 RESID 482 (N): H 8.379 8.379 8.489 -0.110 RESID 483 (R): N 121.400 121.400 119.833 1.567 RESID 483 (R): H 8.302 8.302 8.815 -0.513 RESID 485 (S): N 115.800 115.800 116.589 -0.789 RESID 485 (S): H 8.112 8.112 8.492 -0.380 N HA C CA CB H RESID 428 (P): ----- -0.124 ----- 0.004 0.292 ----- RESID 429 (Y): 4.245 0.313 ----- -1.480 1.274 -0.252 RESID 430 (L): 7.108 -0.209 ----- 1.962 -2.741 0.111 RESID 431 (E): 0.319 ----- ----- ----- ----- 0.156 RESID 432 (D): ----- -0.075 ----- -1.403 0.161 ----- RESID 433 (S): 3.424 0.748 ----- -0.560 1.510 -0.047 RESID 434 (L): 1.337 0.226 ----- -0.552 0.751 1.238 RESID 435 (C): -3.905 -0.680 ----- 1.170 4.593 0.332 RESID 436 (H): 1.597 -0.216 ----- 1.228 2.176 0.387 RESID 437 (I): 3.163 -0.308 ----- -0.163 -4.040 1.244 RESID 438 (C): 2.828 -0.052 ----- ----- 1.408 0.743 RESID 439 (S): 0.656 0.220 ----- 0.652 1.664 -0.258 RESID 440 (S): -1.261 0.401 ----- -1.062 1.764 0.425 RESID 441 (Q): 0.671 0.163 ----- -0.249 1.705 -0.148 RESID 442 (P): ----- 0.085 ----- 0.543 0.927 ----- RESID 443 (G): 3.104 ----- ----- 1.401 ----- 1.502 RESID 444 (P): ----- -0.067 ----- -0.816 0.596 ----- RESID 445 (F): -1.148 -0.554 ----- -0.234 -3.143 0.198 RESID 446 (F): 4.475 -0.107 ----- 0.576 -0.995 0.966 RESID 447 (C): 1.381 0.029 ----- 0.821 1.066 -0.377 RESID 448 (R): 0.793 0.079 ----- 0.657 0.801 0.455 RESID 449 (D): 3.376 -0.334 ----- 0.775 2.249 0.706 RESID 450 (Q): 5.995 -0.205 ----- 0.720 0.426 -0.180 RESID 451 (V): 1.367 -0.102 ----- 1.942 -0.514 0.896 RESID 452 (C): 1.989 -0.377 ----- 0.558 2.562 0.251 RESID 453 (F): 9.420 -0.008 ----- 0.177 0.883 -0.203 RESID 454 (K): -2.381 0.147 ----- 0.495 1.426 -1.002 RESID 455 (Y): 0.401 0.144 ----- -0.203 -0.006 -0.652 RESID 456 (F): 1.191 1.230 ----- 0.089 1.021 0.487 RESID 457 (C): 2.707 0.215 ----- 2.200 1.144 0.885 RESID 458 (R): -0.424 -0.053 ----- 1.222 0.689 0.260 RESID 459 (S): 0.466 0.399 ----- 1.495 0.205 0.376 RESID 460 (C): 7.188 0.062 ----- 4.380 4.081 1.936 RESID 461 (W): -0.955 -0.752 ----- 2.101 -1.291 0.925 RESID 462 (H): 3.971 -0.212 ----- 0.791 1.010 0.579 RESID 463 (W): 3.459 -0.473 ----- 3.225 -0.047 0.648 RESID 464 (R): 2.726 -1.080 ----- 1.871 -0.318 0.926 RESID 465 (H): -6.653 -0.937 ----- 3.591 -4.961 -0.136 RESID 466 (S): -3.875 -0.037 ----- -1.602 -0.032 -0.883 RESID 467 (M): 2.134 -0.588 ----- 0.651 -0.367 -0.937 RESID 468 (E): 0.752 -0.483 ----- 0.134 0.702 -0.501 RESID 469 (G): 6.775 ----- ----- -0.434 ----- 0.774 RESID 470 (L): -0.001 -0.583 ----- 1.011 1.119 0.398 RESID 471 (R): -2.762 0.261 ----- 0.807 0.438 -0.470 RESID 472 (H): 0.498 0.033 ----- 0.446 0.542 0.311 RESID 473 (H): 2.401 0.077 ----- -0.846 0.611 -0.193 RESID 474 (S): 0.439 0.148 ----- -0.556 -0.291 -0.052 RESID 475 (P): ----- -0.680 ----- 0.786 -0.235 ----- RESID 476 (L): 0.482 ----- ----- ----- -0.238 0.497 RESID 477 (M): 1.489 0.056 ----- -0.520 0.848 0.112 RESID 478 (R): -2.030 ----- ----- ----- -1.719 0.598 RESID 481 (K): 1.762 ----- ----- ----- ----- 0.192 RESID 482 (N): 0.831 ----- ----- ----- ----- -0.110 RESID 483 (R): 1.567 ----- ----- ----- ----- -0.513 RESID 485 (S): -0.789 ----- ----- ----- ----- -0.380 DATA CS_STAT_INFO N RMS: 3.246 ppm Count: 51 Average Difference: -1.441 +/- 2.938 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 51 Average Difference: 0.128 +/- 0.469 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 48 Average Difference: -0.569 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.748 ppm Count: 49 Average Difference: -0.370 +/- 1.726 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 51 Average Difference: -0.234 +/- 0.625 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 122.497 3.282 RESID 427 (D): HA 4.829 4.829 4.925 -0.096 RESID 427 (D): CA 52.150 52.150 52.396 -0.246 RESID 427 (D): CB 41.537 41.537 44.361 -2.824 RESID 427 (D): H 8.293 8.293 8.522 -0.229 RESID 428 (P): HA 4.229 4.229 4.593 -0.364 RESID 428 (P): CA 63.337 63.337 64.217 -0.880 RESID 428 (P): CB 32.019 32.019 32.010 0.009 RESID 429 (Y): N 119.152 119.152 118.217 0.935 RESID 429 (Y): HA 4.421 4.421 4.670 -0.249 RESID 429 (Y): CA 57.961 57.961 58.581 -0.620 RESID 429 (Y): CB 37.968 37.968 40.253 -2.285 RESID 429 (Y): H 8.136 8.136 8.668 -0.532 RESID 430 (L): N 122.733 122.733 118.877 3.856 RESID 430 (L): HA 4.205 4.205 4.473 -0.268 RESID 430 (L): CA 54.950 54.950 54.987 -0.037 RESID 430 (L): CB 42.474 42.474 44.409 -1.935 RESID 430 (L): H 7.596 7.596 7.624 -0.028 RESID 431 (E): N 120.614 120.614 119.485 1.129 RESID 431 (E): H 8.157 8.157 7.832 0.325 RESID 432 (D): HA 4.387 4.387 4.972 -0.585 RESID 432 (D): CA 54.365 54.365 53.728 0.637 RESID 432 (D): CB 41.027 41.027 43.127 -2.100 RESID 433 (S): N 116.511 116.511 115.893 0.618 RESID 433 (S): HA 4.222 4.222 4.018 0.204 RESID 433 (S): CA 57.811 57.811 57.686 0.125 RESID 433 (S): CB 64.342 64.342 64.475 -0.133 RESID 433 (S): H 7.926 7.926 8.332 -0.406 RESID 434 (L): N 124.239 124.239 123.937 0.302 RESID 434 (L): HA 4.301 4.301 4.083 0.218 RESID 434 (L): CA 54.780 54.780 55.159 -0.379 RESID 434 (L): CB 43.682 43.682 43.152 0.530 RESID 434 (L): H 8.161 8.161 7.757 0.404 RESID 435 (C): N 121.658 121.658 124.349 -2.691 RESID 435 (C): HA 3.767 3.767 4.171 -0.404 RESID 435 (C): CA 60.505 60.505 59.549 0.956 RESID 435 (C): CB 31.833 31.833 27.729 4.104 RESID 435 (C): H 8.341 8.341 7.891 0.450 RESID 436 (H): N 129.654 129.654 126.959 2.695 RESID 436 (H): HA 4.436 4.436 4.657 -0.221 RESID 436 (H): CA 58.775 58.775 56.439 2.336 RESID 436 (H): CB 32.431 32.431 30.297 2.134 RESID 436 (H): H 9.087 9.087 8.333 0.754 RESID 437 (I): N 121.647 121.647 118.994 2.653 RESID 437 (I): HA 4.122 4.122 4.325 -0.203 RESID 437 (I): CA 61.632 61.632 61.641 -0.009 RESID 437 (I): CB 35.149 35.149 39.319 -4.170 RESID 437 (I): H 9.294 9.294 7.876 1.418 RESID 438 (C): N 118.756 118.756 113.556 5.200 RESID 438 (C): HA 4.719 4.719 4.929 -0.210 RESID 438 (C): CB 31.931 31.931 29.766 2.165 RESID 438 (C): H 8.503 8.503 7.889 0.614 RESID 439 (S): N 116.341 116.341 115.413 0.928 RESID 439 (S): HA 4.348 4.348 4.115 0.233 RESID 439 (S): CA 60.131 60.131 59.477 0.654 RESID 439 (S): CB 62.642 62.642 61.612 1.030 RESID 439 (S): H 7.561 7.561 8.172 -0.611 RESID 440 (S): N 113.455 113.455 114.927 -1.472 RESID 440 (S): HA 4.777 4.777 4.272 0.505 RESID 440 (S): CA 58.703 58.703 59.687 -0.984 RESID 440 (S): CB 65.681 65.681 63.739 1.942 RESID 440 (S): H 8.272 8.272 8.305 -0.033 RESID 441 (Q): N 118.674 118.674 117.214 1.460 RESID 441 (Q): HA 4.865 4.865 4.722 0.143 RESID 441 (Q): CA 52.802 52.802 52.817 -0.015 RESID 441 (Q): CB 30.560 30.560 29.324 1.236 RESID 441 (Q): H 7.355 7.355 7.566 -0.211 RESID 442 (P): HA 4.349 4.349 4.290 0.059 RESID 442 (P): CA 63.693 63.693 63.047 0.646 RESID 442 (P): CB 32.549 32.549 30.375 2.174 RESID 443 (G): N 110.126 110.126 108.681 1.445 RESID 443 (G): CA 46.097 46.097 44.649 1.448 RESID 443 (G): H 8.819 8.819 8.140 0.679 RESID 444 (P): HA 4.387 4.387 4.165 0.222 RESID 444 (P): CA 63.025 63.025 63.548 -0.523 RESID 444 (P): CB 32.737 32.737 31.704 1.033 RESID 445 (F): N 116.262 116.262 115.801 0.461 RESID 445 (F): HA 4.962 4.962 5.351 -0.389 RESID 445 (F): CA 56.014 56.014 56.219 -0.205 RESID 445 (F): CB 40.028 40.028 42.731 -2.703 RESID 445 (F): H 8.066 8.066 7.761 0.305 RESID 446 (F): N 126.081 126.081 121.058 5.023 RESID 446 (F): HA 5.050 5.050 5.534 -0.484 RESID 446 (F): CA 56.775 56.775 56.604 0.171 RESID 446 (F): CB 41.731 41.731 43.557 -1.826 RESID 446 (F): H 9.446 9.446 8.609 0.837 RESID 447 (C): N 128.746 128.746 124.383 4.363 RESID 447 (C): HA 4.874 4.874 4.883 -0.009 RESID 447 (C): CA 58.263 58.263 57.026 1.237 RESID 447 (C): CB 30.994 30.994 30.249 0.745 RESID 447 (C): H 7.729 7.729 7.560 0.169 RESID 448 (R): N 125.530 125.530 128.257 -2.727 RESID 448 (R): HA 4.080 4.080 4.847 -0.767 RESID 448 (R): CA 55.854 55.854 55.341 0.513 RESID 448 (R): CB 31.200 31.200 30.957 0.243 RESID 448 (R): H 8.783 8.783 8.682 0.101 RESID 449 (D): N 123.969 123.969 123.237 0.732 RESID 449 (D): HA 4.155 4.155 4.792 -0.637 RESID 449 (D): CA 56.118 56.118 52.628 3.490 RESID 449 (D): CB 43.634 43.634 44.172 -0.538 RESID 449 (D): H 8.117 8.117 8.524 -0.407 RESID 450 (Q): N 125.410 125.410 119.888 5.522 RESID 450 (Q): HA 3.832 3.832 4.214 -0.382 RESID 450 (Q): CA 59.127 59.127 58.327 0.800 RESID 450 (Q): CB 28.699 28.699 29.033 -0.334 RESID 450 (Q): H 8.670 8.670 8.918 -0.248 RESID 451 (V): N 113.164 113.164 110.119 3.045 RESID 451 (V): HA 4.240 4.240 4.417 -0.177 RESID 451 (V): CA 63.199 63.199 62.141 1.058 RESID 451 (V): CB 31.439 31.439 33.801 -2.362 RESID 451 (V): H 8.591 8.591 7.670 0.921 RESID 452 (C): N 120.986 120.986 120.746 0.240 RESID 452 (C): HA 4.502 4.502 5.068 -0.566 RESID 452 (C): CA 60.474 60.474 58.954 1.520 RESID 452 (C): CB 31.715 31.715 28.573 3.142 RESID 452 (C): H 7.963 7.963 7.760 0.203 RESID 453 (F): N 129.406 129.406 119.089 10.317 RESID 453 (F): HA 4.121 4.121 5.027 -0.906 RESID 453 (F): CA 59.700 59.700 56.785 2.914 RESID 453 (F): CB 38.328 38.328 38.877 -0.549 RESID 453 (F): H 7.880 7.880 8.552 -0.672 RESID 454 (K): N 113.628 113.628 118.917 -5.289 RESID 454 (K): HA 4.423 4.423 4.731 -0.308 RESID 454 (K): CA 54.050 54.050 54.052 -0.002 RESID 454 (K): CB 37.833 37.833 36.620 1.214 RESID 454 (K): H 6.384 6.384 7.339 -0.955 RESID 455 (Y): N 117.756 117.756 117.379 0.377 RESID 455 (Y): HA 5.111 5.111 4.921 0.190 RESID 455 (Y): CA 58.616 58.616 59.090 -0.474 RESID 455 (Y): CB 39.956 39.956 39.468 0.488 RESID 455 (Y): H 7.100 7.100 7.942 -0.842 RESID 456 (F): N 117.529 117.529 117.519 0.010 RESID 456 (F): HA 6.342 6.342 5.120 1.222 RESID 456 (F): CA 57.017 57.017 56.665 0.352 RESID 456 (F): CB 45.138 45.138 44.275 0.863 RESID 456 (F): H 9.527 9.527 9.073 0.454 RESID 457 (C): N 119.575 119.575 115.865 3.710 RESID 457 (C): HA 5.435 5.435 5.218 0.217 RESID 457 (C): CA 58.044 58.044 56.244 1.800 RESID 457 (C): CB 32.277 32.277 31.296 0.981 RESID 457 (C): H 9.710 9.710 8.938 0.772 RESID 458 (R): N 120.479 120.479 121.641 -1.162 RESID 458 (R): HA 3.750 3.750 3.843 -0.093 RESID 458 (R): CA 60.863 60.863 59.047 1.816 RESID 458 (R): CB 30.407 30.407 29.903 0.504 RESID 458 (R): H 9.300 9.300 9.070 0.230 RESID 459 (S): N 114.502 114.502 113.055 1.447 RESID 459 (S): HA 4.424 4.424 4.120 0.304 RESID 459 (S): CA 62.116 62.116 60.987 1.129 RESID 459 (S): CB 62.828 62.828 62.829 -0.001 RESID 459 (S): H 8.482 8.482 8.220 0.262 RESID 460 (C): N 126.957 126.957 117.961 8.996 RESID 460 (C): HA 4.402 4.402 3.935 0.467 RESID 460 (C): CA 65.041 65.041 58.014 7.027 RESID 460 (C): CB 30.694 30.694 26.321 4.373 RESID 460 (C): H 9.474 9.474 7.461 2.013 RESID 461 (W): N 121.032 121.032 123.831 -2.799 RESID 461 (W): HA 3.259 3.259 3.993 -0.734 RESID 461 (W): CA 62.794 62.794 60.838 1.956 RESID 461 (W): CB 27.672 27.672 28.877 -1.205 RESID 461 (W): H 9.553 9.553 8.509 1.044 RESID 462 (H): N 119.358 119.358 115.410 3.948 RESID 462 (H): HA 4.280 4.280 4.479 -0.199 RESID 462 (H): CA 59.828 59.828 59.284 0.544 RESID 462 (H): CB 30.330 30.330 29.448 0.882 RESID 462 (H): H 8.007 8.007 7.403 0.604 RESID 463 (W): N 121.005 121.005 119.217 1.788 RESID 463 (W): HA 4.179 4.179 4.555 -0.376 RESID 463 (W): CA 60.915 60.915 59.325 1.590 RESID 463 (W): CB 28.556 28.556 28.482 0.074 RESID 463 (W): H 8.146 8.146 7.567 0.579 RESID 464 (R): N 117.937 117.937 117.258 0.679 RESID 464 (R): HA 3.160 3.160 4.137 -0.977 RESID 464 (R): CA 57.153 57.153 56.190 0.963 RESID 464 (R): CB 29.998 29.998 30.173 -0.175 RESID 464 (R): H 8.136 8.136 7.138 0.998 RESID 465 (H): N 109.139 109.139 115.371 -6.232 RESID 465 (H): HA 3.729 3.729 4.511 -0.782 RESID 465 (H): CA 58.797 58.797 55.596 3.201 RESID 465 (H): CB 25.377 25.377 30.485 -5.108 RESID 465 (H): H 7.359 7.359 7.696 -0.337 RESID 466 (S): N 112.123 112.123 115.685 -3.562 RESID 466 (S): HA 4.273 4.273 4.280 -0.007 RESID 466 (S): CA 58.999 58.999 59.475 -0.476 RESID 466 (S): CB 63.431 63.431 63.496 -0.065 RESID 466 (S): H 6.897 6.897 7.924 -1.027 RESID 467 (M): N 121.282 121.282 118.463 2.819 RESID 467 (M): HA 4.133 4.133 4.602 -0.469 RESID 467 (M): CA 55.435 55.435 56.064 -0.629 RESID 467 (M): CB 33.206 33.206 33.691 -0.485 RESID 467 (M): H 6.766 6.766 7.395 -0.629 RESID 468 (E): N 122.864 122.864 121.200 1.664 RESID 468 (E): HA 3.754 3.754 4.210 -0.456 RESID 468 (E): CA 58.708 58.708 58.000 0.708 RESID 468 (E): CB 29.457 29.457 29.195 0.262 RESID 468 (E): H 8.455 8.455 8.874 -0.419 RESID 469 (G): N 112.643 112.643 106.738 5.905 RESID 469 (G): CA 45.398 45.398 46.038 -0.640 RESID 469 (G): H 8.893 8.893 8.303 0.589 RESID 470 (L): N 118.167 118.167 119.494 -1.327 RESID 470 (L): HA 3.862 3.862 4.494 -0.632 RESID 470 (L): CA 54.284 54.284 53.000 1.284 RESID 470 (L): CB 42.923 42.923 41.455 1.468 RESID 470 (L): H 7.642 7.642 7.214 0.428 RESID 471 (R): N 115.958 115.958 118.850 -2.892 RESID 471 (R): HA 4.328 4.328 4.046 0.282 RESID 471 (R): CA 58.357 58.357 58.011 0.346 RESID 471 (R): CB 30.183 30.183 29.945 0.238 RESID 471 (R): H 7.256 7.256 7.568 -0.312 RESID 472 (H): N 113.710 113.710 112.879 0.831 RESID 472 (H): HA 4.635 4.635 4.688 -0.053 RESID 472 (H): CA 56.199 56.199 55.190 1.009 RESID 472 (H): CB 30.157 30.157 29.559 0.598 RESID 472 (H): H 8.410 8.410 8.021 0.389 RESID 473 (H): N 122.456 122.456 120.945 1.511 RESID 473 (H): HA 4.418 4.418 4.371 0.047 RESID 473 (H): CA 55.485 55.485 56.170 -0.685 RESID 473 (H): CB 31.291 31.291 30.334 0.957 RESID 473 (H): H 6.899 6.899 7.157 -0.258 RESID 474 (S): N 117.590 117.590 116.655 0.935 RESID 474 (S): HA 5.065 5.065 4.952 0.113 RESID 474 (S): CA 55.164 55.164 56.545 -1.381 RESID 474 (S): CB 64.749 64.749 65.930 -1.181 RESID 474 (S): H 8.600 8.600 8.393 0.207 RESID 475 (P): HA 4.258 4.258 4.384 -0.126 RESID 475 (P): CA 62.975 62.975 62.513 0.462 RESID 475 (P): CB 31.696 31.696 32.030 -0.334 RESID 476 (L): N 123.672 123.672 121.793 1.879 RESID 476 (L): CB 44.146 44.146 45.957 -1.811 RESID 476 (L): H 8.843 8.843 8.242 0.601 RESID 477 (M): N 122.428 122.428 118.087 4.341 RESID 477 (M): HA 4.918 4.918 4.806 0.112 RESID 477 (M): CA 54.604 54.604 55.188 -0.584 RESID 477 (M): CB 34.225 34.225 35.954 -1.729 RESID 477 (M): H 8.564 8.564 8.485 0.079 RESID 478 (R): N 123.419 123.419 119.881 3.538 RESID 478 (R): CB 32.024 32.024 30.619 1.405 RESID 478 (R): H 8.825 8.825 8.672 0.153 RESID 481 (K): N 122.000 122.000 120.827 1.173 RESID 481 (K): H 8.284 8.284 8.405 -0.121 RESID 482 (N): N 119.466 119.466 119.862 -0.396 RESID 482 (N): H 8.379 8.379 8.602 -0.223 RESID 483 (R): N 121.400 121.400 120.588 0.812 RESID 483 (R): H 8.302 8.302 8.522 -0.220 RESID 485 (S): N 115.800 115.800 116.699 -0.899 RESID 485 (S): H 8.112 8.112 8.466 -0.354 N HA C CA CB H RESID 428 (P): ----- -0.364 ----- -0.880 0.009 ----- RESID 429 (Y): 0.935 -0.249 ----- -0.620 -2.285 -0.532 RESID 430 (L): 3.856 -0.268 ----- -0.037 -1.935 -0.028 RESID 431 (E): 1.129 ----- ----- ----- ----- 0.325 RESID 432 (D): ----- -0.585 ----- 0.637 -2.100 ----- RESID 433 (S): 0.618 0.204 ----- 0.125 -0.133 -0.406 RESID 434 (L): 0.302 0.218 ----- -0.379 0.530 0.404 RESID 435 (C): -2.691 -0.404 ----- 0.956 4.104 0.450 RESID 436 (H): 2.695 -0.221 ----- 2.336 2.134 0.754 RESID 437 (I): 2.653 -0.203 ----- -0.009 -4.170 1.418 RESID 438 (C): 5.200 -0.210 ----- ----- 2.165 0.614 RESID 439 (S): 0.928 0.233 ----- 0.654 1.030 -0.611 RESID 440 (S): -1.472 0.505 ----- -0.984 1.942 -0.033 RESID 441 (Q): 1.460 0.143 ----- -0.015 1.236 -0.211 RESID 442 (P): ----- 0.059 ----- 0.646 2.174 ----- RESID 443 (G): 1.445 ----- ----- 1.448 ----- 0.679 RESID 444 (P): ----- 0.222 ----- -0.523 1.033 ----- RESID 445 (F): 0.461 -0.389 ----- -0.205 -2.703 0.305 RESID 446 (F): 5.023 -0.484 ----- 0.171 -1.826 0.837 RESID 447 (C): 4.363 -0.009 ----- 1.237 0.745 0.169 RESID 448 (R): -2.727 -0.767 ----- 0.513 0.243 0.101 RESID 449 (D): 0.732 -0.637 ----- 3.490 -0.538 -0.407 RESID 450 (Q): 5.522 -0.382 ----- 0.800 -0.334 -0.248 RESID 451 (V): 3.045 -0.177 ----- 1.058 -2.362 0.921 RESID 452 (C): 0.240 -0.566 ----- 1.520 3.142 0.203 RESID 453 (F): 10.317 -0.906 ----- 2.914 -0.549 -0.672 RESID 454 (K): -5.289 -0.308 ----- -0.002 1.214 -0.955 RESID 455 (Y): 0.377 0.190 ----- -0.474 0.488 -0.842 RESID 456 (F): 0.010 1.222 ----- 0.352 0.863 0.454 RESID 457 (C): 3.710 0.217 ----- 1.800 0.981 0.772 RESID 458 (R): -1.162 -0.093 ----- 1.816 0.504 0.230 RESID 459 (S): 1.447 0.304 ----- 1.129 -0.001 0.262 RESID 460 (C): 8.996 0.467 ----- 7.027 4.373 2.013 RESID 461 (W): -2.799 -0.734 ----- 1.956 -1.205 1.044 RESID 462 (H): 3.948 -0.199 ----- 0.544 0.882 0.604 RESID 463 (W): 1.788 -0.376 ----- 1.590 0.074 0.579 RESID 464 (R): 0.679 -0.977 ----- 0.963 -0.175 0.998 RESID 465 (H): -6.232 -0.782 ----- 3.201 -5.108 -0.337 RESID 466 (S): -3.562 -0.007 ----- -0.476 -0.065 -1.027 RESID 467 (M): 2.819 -0.469 ----- -0.629 -0.485 -0.629 RESID 468 (E): 1.664 -0.456 ----- 0.708 0.262 -0.419 RESID 469 (G): 5.905 ----- ----- -0.640 ----- 0.589 RESID 470 (L): -1.327 -0.632 ----- 1.284 1.468 0.428 RESID 471 (R): -2.892 0.282 ----- 0.346 0.238 -0.312 RESID 472 (H): 0.831 -0.053 ----- 1.009 0.598 0.389 RESID 473 (H): 1.511 0.047 ----- -0.685 0.957 -0.258 RESID 474 (S): 0.935 0.113 ----- -1.381 -1.181 0.207 RESID 475 (P): ----- -0.126 ----- 0.462 -0.334 ----- RESID 476 (L): 1.879 ----- ----- ----- -1.811 0.601 RESID 477 (M): 4.341 0.112 ----- -0.584 -1.729 0.079 RESID 478 (R): 3.538 ----- ----- ----- 1.405 0.153 RESID 481 (K): 1.173 ----- ----- ----- ----- -0.121 RESID 482 (N): -0.396 ----- ----- ----- ----- -0.223 RESID 483 (R): 0.812 ----- ----- ----- ----- -0.220 RESID 485 (S): -0.899 ----- ----- ----- ----- -0.354 DATA CS_STAT_INFO N RMS: 3.387 ppm Count: 51 Average Difference: -1.355 +/- 3.135 ppm DATA CS_STAT_INFO HA RMS: 0.477 ppm Count: 51 Average Difference: 0.179 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.591 ppm Count: 48 Average Difference: -0.707 +/- 1.441 ppm DATA CS_STAT_INFO CB RMS: 1.859 ppm Count: 49 Average Difference: -0.019 +/- 1.878 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 51 Average Difference: -0.147 +/- 0.612 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 123.584 2.195 RESID 427 (D): HA 4.829 4.829 4.915 -0.086 RESID 427 (D): CA 52.150 52.150 52.972 -0.822 RESID 427 (D): CB 41.537 41.537 43.416 -1.879 RESID 427 (D): H 8.293 8.293 8.409 -0.116 RESID 428 (P): HA 4.229 4.229 4.350 -0.121 RESID 428 (P): CA 63.337 63.337 63.172 0.165 RESID 428 (P): CB 32.019 32.019 31.756 0.263 RESID 429 (Y): N 119.152 119.152 119.892 -0.740 RESID 429 (Y): HA 4.421 4.421 4.514 -0.093 RESID 429 (Y): CA 57.961 57.961 58.134 -0.173 RESID 429 (Y): CB 37.968 37.968 39.299 -1.331 RESID 429 (Y): H 8.136 8.136 7.284 0.852 RESID 430 (L): N 122.733 122.733 120.464 2.269 RESID 430 (L): HA 4.205 4.205 4.596 -0.391 RESID 430 (L): CA 54.950 54.950 54.988 -0.038 RESID 430 (L): CB 42.474 42.474 44.938 -2.464 RESID 430 (L): H 7.596 7.596 8.284 -0.688 RESID 431 (E): N 120.614 120.614 120.642 -0.028 RESID 431 (E): H 8.157 8.157 8.567 -0.410 RESID 432 (D): HA 4.387 4.387 4.540 -0.153 RESID 432 (D): CA 54.365 54.365 55.675 -1.310 RESID 432 (D): CB 41.027 41.027 40.914 0.112 RESID 433 (S): N 116.511 116.511 111.864 4.647 RESID 433 (S): HA 4.222 4.222 3.868 0.354 RESID 433 (S): CA 57.811 57.811 58.051 -0.240 RESID 433 (S): CB 64.342 64.342 63.041 1.300 RESID 433 (S): H 7.926 7.926 7.910 0.016 RESID 434 (L): N 124.239 124.239 122.619 1.620 RESID 434 (L): HA 4.301 4.301 4.184 0.117 RESID 434 (L): CA 54.780 54.780 55.193 -0.413 RESID 434 (L): CB 43.682 43.682 43.260 0.423 RESID 434 (L): H 8.161 8.161 7.020 1.141 RESID 435 (C): N 121.658 121.658 124.525 -2.867 RESID 435 (C): HA 3.767 3.767 4.448 -0.681 RESID 435 (C): CA 60.505 60.505 59.360 1.145 RESID 435 (C): CB 31.833 31.833 27.544 4.289 RESID 435 (C): H 8.341 8.341 8.036 0.305 RESID 436 (H): N 129.654 129.654 126.005 3.649 RESID 436 (H): HA 4.436 4.436 4.698 -0.262 RESID 436 (H): CA 58.775 58.775 57.157 1.618 RESID 436 (H): CB 32.431 32.431 30.480 1.951 RESID 436 (H): H 9.087 9.087 8.452 0.635 RESID 437 (I): N 121.647 121.647 117.188 4.459 RESID 437 (I): HA 4.122 4.122 4.437 -0.315 RESID 437 (I): CA 61.632 61.632 61.646 -0.014 RESID 437 (I): CB 35.149 35.149 39.547 -4.398 RESID 437 (I): H 9.294 9.294 7.807 1.487 RESID 438 (C): N 118.756 118.756 113.631 5.125 RESID 438 (C): HA 4.719 4.719 4.991 -0.272 RESID 438 (C): CB 31.931 31.931 30.041 1.890 RESID 438 (C): H 8.503 8.503 7.855 0.648 RESID 439 (S): N 116.341 116.341 115.924 0.417 RESID 439 (S): HA 4.348 4.348 4.148 0.200 RESID 439 (S): CA 60.131 60.131 59.693 0.438 RESID 439 (S): CB 62.642 62.642 61.265 1.377 RESID 439 (S): H 7.561 7.561 8.241 -0.680 RESID 440 (S): N 113.455 113.455 114.870 -1.415 RESID 440 (S): HA 4.777 4.777 4.251 0.526 RESID 440 (S): CA 58.703 58.703 59.773 -1.070 RESID 440 (S): CB 65.681 65.681 63.565 2.116 RESID 440 (S): H 8.272 8.272 8.416 -0.144 RESID 441 (Q): N 118.674 118.674 116.950 1.724 RESID 441 (Q): HA 4.865 4.865 4.689 0.176 RESID 441 (Q): CA 52.802 52.802 52.968 -0.166 RESID 441 (Q): CB 30.560 30.560 28.984 1.576 RESID 441 (Q): H 7.355 7.355 7.417 -0.062 RESID 442 (P): HA 4.349 4.349 4.216 0.133 RESID 442 (P): CA 63.693 63.693 63.536 0.157 RESID 442 (P): CB 32.549 32.549 31.010 1.539 RESID 443 (G): N 110.126 110.126 106.492 3.634 RESID 443 (G): CA 46.097 46.097 44.594 1.503 RESID 443 (G): H 8.819 8.819 7.868 0.951 RESID 444 (P): HA 4.387 4.387 4.206 0.181 RESID 444 (P): CA 63.025 63.025 63.553 -0.528 RESID 444 (P): CB 32.737 32.737 31.524 1.213 RESID 445 (F): N 116.262 116.262 116.562 -0.300 RESID 445 (F): HA 4.962 4.962 5.251 -0.289 RESID 445 (F): CA 56.014 56.014 55.973 0.041 RESID 445 (F): CB 40.028 40.028 42.488 -2.460 RESID 445 (F): H 8.066 8.066 7.842 0.224 RESID 446 (F): N 126.081 126.081 120.692 5.389 RESID 446 (F): HA 5.050 5.050 5.408 -0.358 RESID 446 (F): CA 56.775 56.775 56.771 0.004 RESID 446 (F): CB 41.731 41.731 43.102 -1.371 RESID 446 (F): H 9.446 9.446 8.376 1.070 RESID 447 (C): N 128.746 128.746 122.994 5.752 RESID 447 (C): HA 4.874 4.874 5.057 -0.183 RESID 447 (C): CA 58.263 58.263 56.925 1.338 RESID 447 (C): CB 30.994 30.994 30.963 0.031 RESID 447 (C): H 7.729 7.729 7.519 0.210 RESID 448 (R): N 125.530 125.530 121.765 3.765 RESID 448 (R): HA 4.080 4.080 4.685 -0.605 RESID 448 (R): CA 55.854 55.854 55.756 0.098 RESID 448 (R): CB 31.200 31.200 30.879 0.321 RESID 448 (R): H 8.783 8.783 8.658 0.125 RESID 449 (D): N 123.969 123.969 120.854 3.115 RESID 449 (D): HA 4.155 4.155 4.709 -0.554 RESID 449 (D): CA 56.118 56.118 53.875 2.243 RESID 449 (D): CB 43.634 43.634 41.857 1.777 RESID 449 (D): H 8.117 8.117 7.413 0.704 RESID 450 (Q): N 125.410 125.410 120.454 4.956 RESID 450 (Q): HA 3.832 3.832 4.075 -0.243 RESID 450 (Q): CA 59.127 59.127 58.270 0.857 RESID 450 (Q): CB 28.699 28.699 28.069 0.630 RESID 450 (Q): H 8.670 8.670 8.780 -0.110 RESID 451 (V): N 113.164 113.164 113.286 -0.122 RESID 451 (V): HA 4.240 4.240 4.273 -0.033 RESID 451 (V): CA 63.199 63.199 61.462 1.737 RESID 451 (V): CB 31.439 31.439 31.715 -0.276 RESID 451 (V): H 8.591 8.591 7.786 0.805 RESID 452 (C): N 120.986 120.986 115.522 5.464 RESID 452 (C): HA 4.502 4.502 4.955 -0.453 RESID 452 (C): CA 60.474 60.474 56.168 4.306 RESID 452 (C): CB 31.715 31.715 27.294 4.421 RESID 452 (C): H 7.963 7.963 7.424 0.539 RESID 453 (F): N 129.406 129.406 124.026 5.380 RESID 453 (F): HA 4.121 4.121 4.509 -0.388 RESID 453 (F): CA 59.700 59.700 57.634 2.066 RESID 453 (F): CB 38.328 38.328 36.943 1.385 RESID 453 (F): H 7.880 7.880 8.594 -0.714 RESID 454 (K): N 113.628 113.628 119.146 -5.518 RESID 454 (K): HA 4.423 4.423 4.198 0.225 RESID 454 (K): CA 54.050 54.050 53.513 0.537 RESID 454 (K): CB 37.833 37.833 36.268 1.565 RESID 454 (K): H 6.384 6.384 7.801 -1.417 RESID 455 (Y): N 117.756 117.756 117.395 0.361 RESID 455 (Y): HA 5.111 5.111 5.109 0.002 RESID 455 (Y): CA 58.616 58.616 59.005 -0.389 RESID 455 (Y): CB 39.956 39.956 39.839 0.117 RESID 455 (Y): H 7.100 7.100 7.780 -0.680 RESID 456 (F): N 117.529 117.529 117.198 0.331 RESID 456 (F): HA 6.342 6.342 5.142 1.200 RESID 456 (F): CA 57.017 57.017 56.775 0.242 RESID 456 (F): CB 45.138 45.138 44.231 0.907 RESID 456 (F): H 9.527 9.527 9.082 0.445 RESID 457 (C): N 119.575 119.575 115.554 4.021 RESID 457 (C): HA 5.435 5.435 5.226 0.209 RESID 457 (C): CA 58.044 58.044 56.285 1.759 RESID 457 (C): CB 32.277 32.277 31.424 0.853 RESID 457 (C): H 9.710 9.710 8.970 0.740 RESID 458 (R): N 120.479 120.479 122.236 -1.757 RESID 458 (R): HA 3.750 3.750 3.844 -0.094 RESID 458 (R): CA 60.863 60.863 59.927 0.936 RESID 458 (R): CB 30.407 30.407 30.002 0.405 RESID 458 (R): H 9.300 9.300 9.120 0.180 RESID 459 (S): N 114.502 114.502 113.445 1.057 RESID 459 (S): HA 4.424 4.424 3.938 0.486 RESID 459 (S): CA 62.116 62.116 60.937 1.179 RESID 459 (S): CB 62.828 62.828 62.895 -0.067 RESID 459 (S): H 8.482 8.482 8.483 -0.001 RESID 460 (C): N 126.957 126.957 116.419 10.538 RESID 460 (C): HA 4.402 4.402 4.174 0.228 RESID 460 (C): CA 65.041 65.041 57.986 7.055 RESID 460 (C): CB 30.694 30.694 26.685 4.009 RESID 460 (C): H 9.474 9.474 7.533 1.941 RESID 461 (W): N 121.032 121.032 123.779 -2.747 RESID 461 (W): HA 3.259 3.259 4.004 -0.745 RESID 461 (W): CA 62.794 62.794 60.798 1.996 RESID 461 (W): CB 27.672 27.672 28.948 -1.276 RESID 461 (W): H 9.553 9.553 8.600 0.953 RESID 462 (H): N 119.358 119.358 115.565 3.793 RESID 462 (H): HA 4.280 4.280 4.441 -0.161 RESID 462 (H): CA 59.828 59.828 58.862 0.966 RESID 462 (H): CB 30.330 30.330 29.355 0.975 RESID 462 (H): H 8.007 8.007 7.375 0.632 RESID 463 (W): N 121.005 121.005 118.503 2.502 RESID 463 (W): HA 4.179 4.179 4.579 -0.400 RESID 463 (W): CA 60.915 60.915 58.888 2.027 RESID 463 (W): CB 28.556 28.556 28.518 0.038 RESID 463 (W): H 8.146 8.146 7.477 0.669 RESID 464 (R): N 117.937 117.937 114.594 3.343 RESID 464 (R): HA 3.160 3.160 4.208 -1.048 RESID 464 (R): CA 57.153 57.153 55.401 1.752 RESID 464 (R): CB 29.998 29.998 30.217 -0.219 RESID 464 (R): H 8.136 8.136 7.127 1.009 RESID 465 (H): N 109.139 109.139 115.769 -6.630 RESID 465 (H): HA 3.729 3.729 4.513 -0.784 RESID 465 (H): CA 58.797 58.797 55.626 3.171 RESID 465 (H): CB 25.377 25.377 31.057 -5.680 RESID 465 (H): H 7.359 7.359 7.522 -0.163 RESID 466 (S): N 112.123 112.123 115.988 -3.865 RESID 466 (S): HA 4.273 4.273 4.293 -0.020 RESID 466 (S): CA 58.999 58.999 59.366 -0.367 RESID 466 (S): CB 63.431 63.431 63.392 0.039 RESID 466 (S): H 6.897 6.897 7.879 -0.982 RESID 467 (M): N 121.282 121.282 119.116 2.166 RESID 467 (M): HA 4.133 4.133 4.642 -0.509 RESID 467 (M): CA 55.435 55.435 56.118 -0.683 RESID 467 (M): CB 33.206 33.206 33.771 -0.565 RESID 467 (M): H 6.766 6.766 7.615 -0.849 RESID 468 (E): N 122.864 122.864 122.239 0.625 RESID 468 (E): HA 3.754 3.754 4.172 -0.418 RESID 468 (E): CA 58.708 58.708 58.729 -0.021 RESID 468 (E): CB 29.457 29.457 28.916 0.541 RESID 468 (E): H 8.455 8.455 8.991 -0.536 RESID 469 (G): N 112.643 112.643 106.056 6.587 RESID 469 (G): CA 45.398 45.398 45.662 -0.264 RESID 469 (G): H 8.893 8.893 8.084 0.809 RESID 470 (L): N 118.167 118.167 118.473 -0.306 RESID 470 (L): HA 3.862 3.862 4.440 -0.578 RESID 470 (L): CA 54.284 54.284 53.209 1.075 RESID 470 (L): CB 42.923 42.923 41.772 1.151 RESID 470 (L): H 7.642 7.642 7.295 0.347 RESID 471 (R): N 115.958 115.958 118.964 -3.006 RESID 471 (R): HA 4.328 4.328 4.083 0.245 RESID 471 (R): CA 58.357 58.357 57.794 0.563 RESID 471 (R): CB 30.183 30.183 29.886 0.297 RESID 471 (R): H 7.256 7.256 8.015 -0.759 RESID 472 (H): N 113.710 113.710 114.982 -1.272 RESID 472 (H): HA 4.635 4.635 4.625 0.010 RESID 472 (H): CA 56.199 56.199 55.682 0.517 RESID 472 (H): CB 30.157 30.157 29.467 0.690 RESID 472 (H): H 8.410 8.410 7.935 0.475 RESID 473 (H): N 122.456 122.456 121.491 0.965 RESID 473 (H): HA 4.418 4.418 4.400 0.018 RESID 473 (H): CA 55.485 55.485 55.987 -0.502 RESID 473 (H): CB 31.291 31.291 30.335 0.956 RESID 473 (H): H 6.899 6.899 7.240 -0.342 RESID 474 (S): N 117.590 117.590 115.980 1.610 RESID 474 (S): HA 5.065 5.065 4.851 0.214 RESID 474 (S): CA 55.164 55.164 56.254 -1.090 RESID 474 (S): CB 64.749 64.749 66.197 -1.448 RESID 474 (S): H 8.600 8.600 8.225 0.375 RESID 475 (P): HA 4.258 4.258 4.418 -0.160 RESID 475 (P): CA 62.975 62.975 62.463 0.512 RESID 475 (P): CB 31.696 31.696 31.834 -0.138 RESID 476 (L): N 123.672 123.672 125.256 -1.584 RESID 476 (L): CB 44.146 44.146 44.883 -0.737 RESID 476 (L): H 8.843 8.843 8.663 0.180 RESID 477 (M): N 122.428 122.428 117.945 4.483 RESID 477 (M): HA 4.918 4.918 4.946 -0.028 RESID 477 (M): CA 54.604 54.604 54.193 0.411 RESID 477 (M): CB 34.225 34.225 34.886 -0.661 RESID 477 (M): H 8.564 8.564 8.193 0.371 RESID 478 (R): N 123.419 123.419 122.088 1.331 RESID 478 (R): CB 32.024 32.024 31.461 0.563 RESID 478 (R): H 8.825 8.825 8.230 0.595 RESID 481 (K): N 122.000 122.000 122.490 -0.490 RESID 481 (K): H 8.284 8.284 8.399 -0.115 RESID 482 (N): N 119.466 119.466 118.134 1.332 RESID 482 (N): H 8.379 8.379 8.655 -0.276 RESID 483 (R): N 121.400 121.400 119.686 1.714 RESID 483 (R): H 8.302 8.302 7.910 0.392 RESID 485 (S): N 115.800 115.800 115.716 0.084 RESID 485 (S): H 8.112 8.112 7.711 0.401 N HA C CA CB H RESID 428 (P): ----- -0.121 ----- 0.165 0.263 ----- RESID 429 (Y): -0.740 -0.093 ----- -0.173 -1.331 0.852 RESID 430 (L): 2.269 -0.391 ----- -0.038 -2.464 -0.688 RESID 431 (E): -0.028 ----- ----- ----- ----- -0.410 RESID 432 (D): ----- -0.153 ----- -1.310 0.112 ----- RESID 433 (S): 4.647 0.354 ----- -0.240 1.300 0.016 RESID 434 (L): 1.620 0.117 ----- -0.413 0.423 1.141 RESID 435 (C): -2.867 -0.681 ----- 1.145 4.289 0.305 RESID 436 (H): 3.649 -0.262 ----- 1.618 1.951 0.635 RESID 437 (I): 4.459 -0.315 ----- -0.014 -4.398 1.487 RESID 438 (C): 5.125 -0.272 ----- ----- 1.890 0.648 RESID 439 (S): 0.417 0.200 ----- 0.438 1.377 -0.680 RESID 440 (S): -1.415 0.526 ----- -1.070 2.116 -0.144 RESID 441 (Q): 1.724 0.176 ----- -0.166 1.576 -0.062 RESID 442 (P): ----- 0.133 ----- 0.157 1.539 ----- RESID 443 (G): 3.634 ----- ----- 1.503 ----- 0.951 RESID 444 (P): ----- 0.181 ----- -0.528 1.213 ----- RESID 445 (F): -0.300 -0.289 ----- 0.041 -2.460 0.224 RESID 446 (F): 5.389 -0.358 ----- 0.004 -1.371 1.070 RESID 447 (C): 5.752 -0.183 ----- 1.338 0.031 0.210 RESID 448 (R): 3.765 -0.605 ----- 0.098 0.321 0.125 RESID 449 (D): 3.115 -0.554 ----- 2.243 1.777 0.704 RESID 450 (Q): 4.956 -0.243 ----- 0.857 0.630 -0.110 RESID 451 (V): -0.122 -0.033 ----- 1.737 -0.276 0.805 RESID 452 (C): 5.464 -0.453 ----- 4.306 4.421 0.539 RESID 453 (F): 5.380 -0.388 ----- 2.066 1.385 -0.714 RESID 454 (K): -5.518 0.225 ----- 0.537 1.565 -1.417 RESID 455 (Y): 0.361 0.002 ----- -0.389 0.117 -0.680 RESID 456 (F): 0.331 1.200 ----- 0.242 0.907 0.445 RESID 457 (C): 4.021 0.209 ----- 1.759 0.853 0.740 RESID 458 (R): -1.757 -0.094 ----- 0.936 0.405 0.180 RESID 459 (S): 1.057 0.486 ----- 1.179 -0.067 -0.001 RESID 460 (C): 10.538 0.228 ----- 7.055 4.009 1.941 RESID 461 (W): -2.747 -0.745 ----- 1.996 -1.276 0.953 RESID 462 (H): 3.793 -0.161 ----- 0.966 0.975 0.632 RESID 463 (W): 2.502 -0.400 ----- 2.027 0.038 0.669 RESID 464 (R): 3.343 -1.048 ----- 1.752 -0.219 1.009 RESID 465 (H): -6.630 -0.784 ----- 3.171 -5.680 -0.163 RESID 466 (S): -3.865 -0.020 ----- -0.367 0.039 -0.982 RESID 467 (M): 2.166 -0.509 ----- -0.683 -0.565 -0.849 RESID 468 (E): 0.625 -0.418 ----- -0.021 0.541 -0.536 RESID 469 (G): 6.587 ----- ----- -0.264 ----- 0.809 RESID 470 (L): -0.306 -0.578 ----- 1.075 1.151 0.347 RESID 471 (R): -3.006 0.245 ----- 0.563 0.297 -0.759 RESID 472 (H): -1.272 0.010 ----- 0.517 0.690 0.475 RESID 473 (H): 0.965 0.018 ----- -0.502 0.956 -0.342 RESID 474 (S): 1.610 0.214 ----- -1.090 -1.448 0.375 RESID 475 (P): ----- -0.160 ----- 0.512 -0.138 ----- RESID 476 (L): -1.584 ----- ----- ----- -0.737 0.180 RESID 477 (M): 4.483 -0.028 ----- 0.411 -0.661 0.371 RESID 478 (R): 1.331 ----- ----- ----- 0.563 0.595 RESID 481 (K): -0.490 ----- ----- ----- ----- -0.115 RESID 482 (N): 1.332 ----- ----- ----- ----- -0.276 RESID 483 (R): 1.714 ----- ----- ----- ----- 0.392 RESID 485 (S): 0.084 ----- ----- ----- ----- 0.401 DATA CS_STAT_INFO N RMS: 3.550 ppm Count: 51 Average Difference: -1.525 +/- 3.238 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 51 Average Difference: 0.151 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.620 ppm Count: 48 Average Difference: -0.715 +/- 1.469 ppm DATA CS_STAT_INFO CB RMS: 1.842 ppm Count: 49 Average Difference: -0.301 +/- 1.836 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 51 Average Difference: -0.219 +/- 0.671 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 122.432 3.347 RESID 427 (D): HA 4.829 4.829 5.178 -0.349 RESID 427 (D): CA 52.150 52.150 52.836 -0.685 RESID 427 (D): CB 41.537 41.537 43.893 -2.356 RESID 427 (D): H 8.293 8.293 8.851 -0.558 RESID 428 (P): HA 4.229 4.229 4.370 -0.141 RESID 428 (P): CA 63.337 63.337 63.819 -0.482 RESID 428 (P): CB 32.019 32.019 31.953 0.066 RESID 429 (Y): N 119.152 119.152 119.518 -0.366 RESID 429 (Y): HA 4.421 4.421 4.743 -0.322 RESID 429 (Y): CA 57.961 57.961 56.645 1.316 RESID 429 (Y): CB 37.968 37.968 41.350 -3.382 RESID 429 (Y): H 8.136 8.136 8.104 0.032 RESID 430 (L): N 122.733 122.733 120.621 2.112 RESID 430 (L): HA 4.205 4.205 4.719 -0.514 RESID 430 (L): CA 54.950 54.950 53.542 1.408 RESID 430 (L): CB 42.474 42.474 45.024 -2.550 RESID 430 (L): H 7.596 7.596 7.121 0.475 RESID 431 (E): N 120.614 120.614 117.069 3.545 RESID 431 (E): H 8.157 8.157 8.423 -0.266 RESID 432 (D): HA 4.387 4.387 4.654 -0.267 RESID 432 (D): CA 54.365 54.365 52.444 1.921 RESID 432 (D): CB 41.027 41.027 42.187 -1.160 RESID 433 (S): N 116.511 116.511 114.458 2.053 RESID 433 (S): HA 4.222 4.222 4.362 -0.140 RESID 433 (S): CA 57.811 57.811 56.772 1.039 RESID 433 (S): CB 64.342 64.342 64.524 -0.182 RESID 433 (S): H 7.926 7.926 8.082 -0.156 RESID 434 (L): N 124.239 124.239 120.647 3.592 RESID 434 (L): HA 4.301 4.301 4.336 -0.035 RESID 434 (L): CA 54.780 54.780 54.424 0.356 RESID 434 (L): CB 43.682 43.682 46.021 -2.339 RESID 434 (L): H 8.161 8.161 7.724 0.437 RESID 435 (C): N 121.658 121.658 123.543 -1.885 RESID 435 (C): HA 3.767 3.767 4.344 -0.577 RESID 435 (C): CA 60.505 60.505 59.389 1.116 RESID 435 (C): CB 31.833 31.833 27.404 4.429 RESID 435 (C): H 8.341 8.341 8.302 0.039 RESID 436 (H): N 129.654 129.654 129.041 0.613 RESID 436 (H): HA 4.436 4.436 4.507 -0.071 RESID 436 (H): CA 58.775 58.775 57.223 1.552 RESID 436 (H): CB 32.431 32.431 29.934 2.497 RESID 436 (H): H 9.087 9.087 8.684 0.403 RESID 437 (I): N 121.647 121.647 117.590 4.057 RESID 437 (I): HA 4.122 4.122 4.345 -0.223 RESID 437 (I): CA 61.632 61.632 62.053 -0.421 RESID 437 (I): CB 35.149 35.149 39.691 -4.542 RESID 437 (I): H 9.294 9.294 7.781 1.513 RESID 438 (C): N 118.756 118.756 117.807 0.949 RESID 438 (C): HA 4.719 4.719 4.845 -0.126 RESID 438 (C): CB 31.931 31.931 29.845 2.086 RESID 438 (C): H 8.503 8.503 7.894 0.609 RESID 439 (S): N 116.341 116.341 116.239 0.102 RESID 439 (S): HA 4.348 4.348 4.085 0.263 RESID 439 (S): CA 60.131 60.131 59.698 0.433 RESID 439 (S): CB 62.642 62.642 61.702 0.940 RESID 439 (S): H 7.561 7.561 8.338 -0.777 RESID 440 (S): N 113.455 113.455 114.399 -0.944 RESID 440 (S): HA 4.777 4.777 4.515 0.262 RESID 440 (S): CA 58.703 58.703 59.496 -0.793 RESID 440 (S): CB 65.681 65.681 63.907 1.774 RESID 440 (S): H 8.272 8.272 8.165 0.107 RESID 441 (Q): N 118.674 118.674 117.525 1.149 RESID 441 (Q): HA 4.865 4.865 4.766 0.099 RESID 441 (Q): CA 52.802 52.802 53.099 -0.297 RESID 441 (Q): CB 30.560 30.560 29.053 1.507 RESID 441 (Q): H 7.355 7.355 7.685 -0.330 RESID 442 (P): HA 4.349 4.349 4.255 0.094 RESID 442 (P): CA 63.693 63.693 63.376 0.318 RESID 442 (P): CB 32.549 32.549 31.687 0.862 RESID 443 (G): N 110.126 110.126 106.806 3.320 RESID 443 (G): CA 46.097 46.097 44.449 1.648 RESID 443 (G): H 8.819 8.819 7.681 1.138 RESID 444 (P): HA 4.387 4.387 4.174 0.213 RESID 444 (P): CA 63.025 63.025 63.673 -0.648 RESID 444 (P): CB 32.737 32.737 31.683 1.054 RESID 445 (F): N 116.262 116.262 117.291 -1.029 RESID 445 (F): HA 4.962 4.962 5.242 -0.280 RESID 445 (F): CA 56.014 56.014 56.066 -0.052 RESID 445 (F): CB 40.028 40.028 42.786 -2.758 RESID 445 (F): H 8.066 8.066 7.763 0.303 RESID 446 (F): N 126.081 126.081 120.940 5.141 RESID 446 (F): HA 5.050 5.050 5.414 -0.364 RESID 446 (F): CA 56.775 56.775 56.584 0.191 RESID 446 (F): CB 41.731 41.731 43.123 -1.392 RESID 446 (F): H 9.446 9.446 8.464 0.982 RESID 447 (C): N 128.746 128.746 125.420 3.326 RESID 447 (C): HA 4.874 4.874 5.127 -0.253 RESID 447 (C): CA 58.263 58.263 56.410 1.853 RESID 447 (C): CB 30.994 30.994 30.122 0.872 RESID 447 (C): H 7.729 7.729 7.844 -0.115 RESID 448 (R): N 125.530 125.530 126.226 -0.696 RESID 448 (R): HA 4.080 4.080 4.783 -0.703 RESID 448 (R): CA 55.854 55.854 55.165 0.689 RESID 448 (R): CB 31.200 31.200 29.371 1.829 RESID 448 (R): H 8.783 8.783 8.904 -0.121 RESID 449 (D): N 123.969 123.969 121.744 2.225 RESID 449 (D): HA 4.155 4.155 4.691 -0.536 RESID 449 (D): CA 56.118 56.118 53.837 2.281 RESID 449 (D): CB 43.634 43.634 41.547 2.087 RESID 449 (D): H 8.117 8.117 7.348 0.769 RESID 450 (Q): N 125.410 125.410 120.761 4.649 RESID 450 (Q): HA 3.832 3.832 4.129 -0.297 RESID 450 (Q): CA 59.127 59.127 58.352 0.775 RESID 450 (Q): CB 28.699 28.699 28.420 0.279 RESID 450 (Q): H 8.670 8.670 8.904 -0.234 RESID 451 (V): N 113.164 113.164 110.295 2.869 RESID 451 (V): HA 4.240 4.240 4.411 -0.171 RESID 451 (V): CA 63.199 63.199 61.715 1.484 RESID 451 (V): CB 31.439 31.439 31.631 -0.192 RESID 451 (V): H 8.591 8.591 7.738 0.853 RESID 452 (C): N 120.986 120.986 118.497 2.489 RESID 452 (C): HA 4.502 4.502 4.973 -0.471 RESID 452 (C): CA 60.474 60.474 60.756 -0.282 RESID 452 (C): CB 31.715 31.715 29.521 2.194 RESID 452 (C): H 7.963 7.963 7.638 0.325 RESID 453 (F): N 129.406 129.406 120.295 9.111 RESID 453 (F): HA 4.121 4.121 4.058 0.063 RESID 453 (F): CA 59.700 59.700 59.219 0.480 RESID 453 (F): CB 38.328 38.328 37.432 0.896 RESID 453 (F): H 7.880 7.880 7.919 -0.039 RESID 454 (K): N 113.628 113.628 116.235 -2.607 RESID 454 (K): HA 4.423 4.423 4.652 -0.229 RESID 454 (K): CA 54.050 54.050 53.895 0.155 RESID 454 (K): CB 37.833 37.833 37.134 0.699 RESID 454 (K): H 6.384 6.384 7.195 -0.811 RESID 455 (Y): N 117.756 117.756 117.673 0.083 RESID 455 (Y): HA 5.111 5.111 4.955 0.156 RESID 455 (Y): CA 58.616 58.616 59.093 -0.477 RESID 455 (Y): CB 39.956 39.956 39.755 0.201 RESID 455 (Y): H 7.100 7.100 8.249 -1.149 RESID 456 (F): N 117.529 117.529 117.649 -0.120 RESID 456 (F): HA 6.342 6.342 5.036 1.306 RESID 456 (F): CA 57.017 57.017 56.854 0.163 RESID 456 (F): CB 45.138 45.138 44.245 0.893 RESID 456 (F): H 9.527 9.527 9.120 0.407 RESID 457 (C): N 119.575 119.575 116.293 3.282 RESID 457 (C): HA 5.435 5.435 5.210 0.225 RESID 457 (C): CA 58.044 58.044 55.898 2.146 RESID 457 (C): CB 32.277 32.277 31.377 0.900 RESID 457 (C): H 9.710 9.710 9.039 0.671 RESID 458 (R): N 120.479 120.479 122.026 -1.547 RESID 458 (R): HA 3.750 3.750 3.794 -0.044 RESID 458 (R): CA 60.863 60.863 60.302 0.561 RESID 458 (R): CB 30.407 30.407 30.256 0.151 RESID 458 (R): H 9.300 9.300 9.061 0.239 RESID 459 (S): N 114.502 114.502 113.838 0.664 RESID 459 (S): HA 4.424 4.424 3.902 0.522 RESID 459 (S): CA 62.116 62.116 60.861 1.254 RESID 459 (S): CB 62.828 62.828 62.931 -0.103 RESID 459 (S): H 8.482 8.482 8.243 0.239 RESID 460 (C): N 126.957 126.957 116.640 10.317 RESID 460 (C): HA 4.402 4.402 4.235 0.167 RESID 460 (C): CA 65.041 65.041 58.227 6.814 RESID 460 (C): CB 30.694 30.694 26.681 4.013 RESID 460 (C): H 9.474 9.474 7.423 2.051 RESID 461 (W): N 121.032 121.032 123.738 -2.706 RESID 461 (W): HA 3.259 3.259 3.885 -0.626 RESID 461 (W): CA 62.794 62.794 60.754 2.040 RESID 461 (W): CB 27.672 27.672 28.981 -1.309 RESID 461 (W): H 9.553 9.553 8.513 1.040 RESID 462 (H): N 119.358 119.358 115.038 4.320 RESID 462 (H): HA 4.280 4.280 4.451 -0.171 RESID 462 (H): CA 59.828 59.828 58.869 0.959 RESID 462 (H): CB 30.330 30.330 29.457 0.872 RESID 462 (H): H 8.007 8.007 7.339 0.668 RESID 463 (W): N 121.005 121.005 119.456 1.549 RESID 463 (W): HA 4.179 4.179 4.537 -0.358 RESID 463 (W): CA 60.915 60.915 59.271 1.644 RESID 463 (W): CB 28.556 28.556 28.499 0.057 RESID 463 (W): H 8.146 8.146 7.470 0.676 RESID 464 (R): N 117.937 117.937 116.953 0.984 RESID 464 (R): HA 3.160 3.160 4.147 -0.987 RESID 464 (R): CA 57.153 57.153 56.018 1.135 RESID 464 (R): CB 29.998 29.998 30.044 -0.046 RESID 464 (R): H 8.136 8.136 7.041 1.095 RESID 465 (H): N 109.139 109.139 114.985 -5.846 RESID 465 (H): HA 3.729 3.729 4.466 -0.737 RESID 465 (H): CA 58.797 58.797 55.686 3.111 RESID 465 (H): CB 25.377 25.377 31.000 -5.622 RESID 465 (H): H 7.359 7.359 7.503 -0.144 RESID 466 (S): N 112.123 112.123 116.045 -3.922 RESID 466 (S): HA 4.273 4.273 4.283 -0.010 RESID 466 (S): CA 58.999 58.999 59.552 -0.553 RESID 466 (S): CB 63.431 63.431 63.395 0.036 RESID 466 (S): H 6.897 6.897 7.887 -0.990 RESID 467 (M): N 121.282 121.282 118.961 2.321 RESID 467 (M): HA 4.133 4.133 4.676 -0.543 RESID 467 (M): CA 55.435 55.435 55.816 -0.381 RESID 467 (M): CB 33.206 33.206 33.418 -0.212 RESID 467 (M): H 6.766 6.766 7.449 -0.683 RESID 468 (E): N 122.864 122.864 121.012 1.852 RESID 468 (E): HA 3.754 3.754 4.120 -0.366 RESID 468 (E): CA 58.708 58.708 58.059 0.650 RESID 468 (E): CB 29.457 29.457 29.438 0.019 RESID 468 (E): H 8.455 8.455 9.007 -0.552 RESID 469 (G): N 112.643 112.643 105.436 7.207 RESID 469 (G): CA 45.398 45.398 45.847 -0.449 RESID 469 (G): H 8.893 8.893 8.000 0.893 RESID 470 (L): N 118.167 118.167 119.270 -1.103 RESID 470 (L): HA 3.862 3.862 4.432 -0.570 RESID 470 (L): CA 54.284 54.284 53.493 0.791 RESID 470 (L): CB 42.923 42.923 41.995 0.928 RESID 470 (L): H 7.642 7.642 7.277 0.365 RESID 471 (R): N 115.958 115.958 118.404 -2.446 RESID 471 (R): HA 4.328 4.328 4.202 0.126 RESID 471 (R): CA 58.357 58.357 57.681 0.676 RESID 471 (R): CB 30.183 30.183 29.459 0.724 RESID 471 (R): H 7.256 7.256 8.096 -0.840 RESID 472 (H): N 113.710 113.710 113.853 -0.143 RESID 472 (H): HA 4.635 4.635 4.657 -0.022 RESID 472 (H): CA 56.199 56.199 55.302 0.897 RESID 472 (H): CB 30.157 30.157 29.593 0.564 RESID 472 (H): H 8.410 8.410 7.838 0.572 RESID 473 (H): N 122.456 122.456 120.241 2.215 RESID 473 (H): HA 4.418 4.418 4.299 0.119 RESID 473 (H): CA 55.485 55.485 56.239 -0.754 RESID 473 (H): CB 31.291 31.291 30.229 1.062 RESID 473 (H): H 6.899 6.899 7.037 -0.138 RESID 474 (S): N 117.590 117.590 117.074 0.516 RESID 474 (S): HA 5.065 5.065 4.948 0.117 RESID 474 (S): CA 55.164 55.164 55.677 -0.513 RESID 474 (S): CB 64.749 64.749 65.325 -0.576 RESID 474 (S): H 8.600 8.600 8.665 -0.065 RESID 475 (P): HA 4.258 4.258 4.215 0.043 RESID 475 (P): CA 62.975 62.975 62.812 0.163 RESID 475 (P): CB 31.696 31.696 31.912 -0.216 RESID 476 (L): N 123.672 123.672 120.783 2.889 RESID 476 (L): CB 44.146 44.146 46.035 -1.889 RESID 476 (L): H 8.843 8.843 7.965 0.878 RESID 477 (M): N 122.428 122.428 119.506 2.922 RESID 477 (M): HA 4.918 4.918 4.648 0.270 RESID 477 (M): CA 54.604 54.604 56.520 -1.916 RESID 477 (M): CB 34.225 34.225 33.421 0.804 RESID 477 (M): H 8.564 8.564 8.640 -0.076 RESID 478 (R): N 123.419 123.419 114.789 8.630 RESID 478 (R): CB 32.024 32.024 32.385 -0.361 RESID 478 (R): H 8.825 8.825 7.457 1.368 RESID 481 (K): N 122.000 122.000 118.896 3.104 RESID 481 (K): H 8.284 8.284 7.589 0.695 RESID 482 (N): N 119.466 119.466 119.687 -0.221 RESID 482 (N): H 8.379 8.379 8.372 0.007 RESID 483 (R): N 121.400 121.400 120.050 1.350 RESID 483 (R): H 8.302 8.302 8.511 -0.209 RESID 485 (S): N 115.800 115.800 116.620 -0.820 RESID 485 (S): H 8.112 8.112 8.573 -0.461 N HA C CA CB H RESID 428 (P): ----- -0.141 ----- -0.482 0.066 ----- RESID 429 (Y): -0.366 -0.322 ----- 1.316 -3.382 0.032 RESID 430 (L): 2.112 -0.514 ----- 1.408 -2.550 0.475 RESID 431 (E): 3.545 ----- ----- ----- ----- -0.266 RESID 432 (D): ----- -0.267 ----- 1.921 -1.160 ----- RESID 433 (S): 2.053 -0.140 ----- 1.039 -0.182 -0.156 RESID 434 (L): 3.592 -0.035 ----- 0.356 -2.339 0.437 RESID 435 (C): -1.885 -0.577 ----- 1.116 4.429 0.039 RESID 436 (H): 0.613 -0.071 ----- 1.552 2.497 0.403 RESID 437 (I): 4.057 -0.223 ----- -0.421 -4.542 1.513 RESID 438 (C): 0.949 -0.126 ----- ----- 2.086 0.609 RESID 439 (S): 0.102 0.263 ----- 0.433 0.940 -0.777 RESID 440 (S): -0.944 0.262 ----- -0.793 1.774 0.107 RESID 441 (Q): 1.149 0.099 ----- -0.297 1.507 -0.330 RESID 442 (P): ----- 0.094 ----- 0.318 0.862 ----- RESID 443 (G): 3.320 ----- ----- 1.648 ----- 1.138 RESID 444 (P): ----- 0.213 ----- -0.648 1.054 ----- RESID 445 (F): -1.029 -0.280 ----- -0.052 -2.758 0.303 RESID 446 (F): 5.141 -0.364 ----- 0.191 -1.392 0.982 RESID 447 (C): 3.326 -0.253 ----- 1.853 0.872 -0.115 RESID 448 (R): -0.696 -0.703 ----- 0.689 1.829 -0.121 RESID 449 (D): 2.225 -0.536 ----- 2.281 2.087 0.769 RESID 450 (Q): 4.649 -0.297 ----- 0.775 0.279 -0.234 RESID 451 (V): 2.869 -0.171 ----- 1.484 -0.192 0.853 RESID 452 (C): 2.489 -0.471 ----- -0.282 2.194 0.325 RESID 453 (F): 9.111 0.063 ----- 0.480 0.896 -0.039 RESID 454 (K): -2.607 -0.229 ----- 0.155 0.699 -0.811 RESID 455 (Y): 0.083 0.156 ----- -0.477 0.201 -1.149 RESID 456 (F): -0.120 1.306 ----- 0.163 0.893 0.407 RESID 457 (C): 3.282 0.225 ----- 2.146 0.900 0.671 RESID 458 (R): -1.547 -0.044 ----- 0.561 0.151 0.239 RESID 459 (S): 0.664 0.522 ----- 1.254 -0.103 0.239 RESID 460 (C): 10.317 0.167 ----- 6.814 4.013 2.051 RESID 461 (W): -2.706 -0.626 ----- 2.040 -1.309 1.040 RESID 462 (H): 4.320 -0.171 ----- 0.959 0.872 0.668 RESID 463 (W): 1.549 -0.358 ----- 1.644 0.057 0.676 RESID 464 (R): 0.984 -0.987 ----- 1.135 -0.046 1.095 RESID 465 (H): -5.846 -0.737 ----- 3.111 -5.622 -0.144 RESID 466 (S): -3.922 -0.010 ----- -0.553 0.036 -0.990 RESID 467 (M): 2.321 -0.543 ----- -0.381 -0.212 -0.683 RESID 468 (E): 1.852 -0.366 ----- 0.650 0.019 -0.552 RESID 469 (G): 7.207 ----- ----- -0.449 ----- 0.893 RESID 470 (L): -1.103 -0.570 ----- 0.791 0.928 0.365 RESID 471 (R): -2.446 0.126 ----- 0.676 0.724 -0.840 RESID 472 (H): -0.143 -0.022 ----- 0.897 0.564 0.572 RESID 473 (H): 2.215 0.119 ----- -0.754 1.062 -0.138 RESID 474 (S): 0.516 0.117 ----- -0.513 -0.576 -0.065 RESID 475 (P): ----- 0.043 ----- 0.163 -0.216 ----- RESID 476 (L): 2.889 ----- ----- ----- -1.889 0.878 RESID 477 (M): 2.922 0.270 ----- -1.916 0.804 -0.076 RESID 478 (R): 8.630 ----- ----- ----- -0.361 1.368 RESID 481 (K): 3.104 ----- ----- ----- ----- 0.695 RESID 482 (N): -0.221 ----- ----- ----- ----- 0.007 RESID 483 (R): 1.350 ----- ----- ----- ----- -0.209 RESID 485 (S): -0.820 ----- ----- ----- ----- -0.461 DATA CS_STAT_INFO N RMS: 3.502 ppm Count: 51 Average Difference: -1.617 +/- 3.138 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 51 Average Difference: 0.157 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.507 ppm Count: 48 Average Difference: -0.694 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 1.879 ppm Count: 49 Average Difference: -0.084 +/- 1.897 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 51 Average Difference: -0.218 +/- 0.679 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 126.245 -0.466 RESID 427 (D): HA 4.829 4.829 5.034 -0.205 RESID 427 (D): CA 52.150 52.150 51.799 0.351 RESID 427 (D): CB 41.537 41.537 44.195 -2.658 RESID 427 (D): H 8.293 8.293 7.872 0.421 RESID 428 (P): HA 4.229 4.229 4.469 -0.240 RESID 428 (P): CA 63.337 63.337 63.154 0.183 RESID 428 (P): CB 32.019 32.019 32.880 -0.861 RESID 429 (Y): N 119.152 119.152 119.682 -0.530 RESID 429 (Y): HA 4.421 4.421 4.636 -0.215 RESID 429 (Y): CA 57.961 57.961 57.074 0.887 RESID 429 (Y): CB 37.968 37.968 40.769 -2.800 RESID 429 (Y): H 8.136 8.136 8.252 -0.116 RESID 430 (L): N 122.733 122.733 122.753 -0.020 RESID 430 (L): HA 4.205 4.205 4.307 -0.102 RESID 430 (L): CA 54.950 54.950 54.676 0.274 RESID 430 (L): CB 42.474 42.474 41.824 0.650 RESID 430 (L): H 7.596 7.596 7.174 0.422 RESID 431 (E): N 120.614 120.614 120.808 -0.194 RESID 431 (E): H 8.157 8.157 8.794 -0.637 RESID 432 (D): HA 4.387 4.387 4.537 -0.150 RESID 432 (D): CA 54.365 54.365 54.796 -0.431 RESID 432 (D): CB 41.027 41.027 39.361 1.667 RESID 433 (S): N 116.511 116.511 114.088 2.423 RESID 433 (S): HA 4.222 4.222 3.621 0.601 RESID 433 (S): CA 57.811 57.811 58.546 -0.735 RESID 433 (S): CB 64.342 64.342 62.817 1.525 RESID 433 (S): H 7.926 7.926 7.516 0.410 RESID 434 (L): N 124.239 124.239 122.664 1.575 RESID 434 (L): HA 4.301 4.301 4.264 0.037 RESID 434 (L): CA 54.780 54.780 56.373 -1.593 RESID 434 (L): CB 43.682 43.682 42.856 0.826 RESID 434 (L): H 8.161 8.161 7.189 0.972 RESID 435 (C): N 121.658 121.658 123.075 -1.417 RESID 435 (C): HA 3.767 3.767 4.357 -0.590 RESID 435 (C): CA 60.505 60.505 59.476 1.029 RESID 435 (C): CB 31.833 31.833 27.323 4.510 RESID 435 (C): H 8.341 8.341 8.170 0.171 RESID 436 (H): N 129.654 129.654 128.238 1.416 RESID 436 (H): HA 4.436 4.436 4.560 -0.124 RESID 436 (H): CA 58.775 58.775 56.946 1.829 RESID 436 (H): CB 32.431 32.431 29.832 2.599 RESID 436 (H): H 9.087 9.087 8.797 0.290 RESID 437 (I): N 121.647 121.647 116.379 5.268 RESID 437 (I): HA 4.122 4.122 4.414 -0.292 RESID 437 (I): CA 61.632 61.632 61.608 0.024 RESID 437 (I): CB 35.149 35.149 39.478 -4.329 RESID 437 (I): H 9.294 9.294 7.762 1.532 RESID 438 (C): N 118.756 118.756 117.932 0.824 RESID 438 (C): HA 4.719 4.719 4.817 -0.098 RESID 438 (C): CB 31.931 31.931 29.785 2.146 RESID 438 (C): H 8.503 8.503 7.951 0.552 RESID 439 (S): N 116.341 116.341 116.954 -0.613 RESID 439 (S): HA 4.348 4.348 4.176 0.172 RESID 439 (S): CA 60.131 60.131 59.890 0.241 RESID 439 (S): CB 62.642 62.642 62.025 0.617 RESID 439 (S): H 7.561 7.561 8.361 -0.800 RESID 440 (S): N 113.455 113.455 113.103 0.352 RESID 440 (S): HA 4.777 4.777 4.606 0.171 RESID 440 (S): CA 58.703 58.703 58.906 -0.203 RESID 440 (S): CB 65.681 65.681 64.022 1.659 RESID 440 (S): H 8.272 8.272 8.061 0.211 RESID 441 (Q): N 118.674 118.674 119.425 -0.751 RESID 441 (Q): HA 4.865 4.865 4.681 0.184 RESID 441 (Q): CA 52.802 52.802 53.161 -0.359 RESID 441 (Q): CB 30.560 30.560 29.110 1.450 RESID 441 (Q): H 7.355 7.355 8.031 -0.676 RESID 442 (P): HA 4.349 4.349 4.262 0.087 RESID 442 (P): CA 63.693 63.693 62.993 0.700 RESID 442 (P): CB 32.549 32.549 30.653 1.896 RESID 443 (G): N 110.126 110.126 109.310 0.816 RESID 443 (G): CA 46.097 46.097 44.696 1.401 RESID 443 (G): H 8.819 8.819 7.558 1.261 RESID 444 (P): HA 4.387 4.387 4.124 0.263 RESID 444 (P): CA 63.025 63.025 63.787 -0.762 RESID 444 (P): CB 32.737 32.737 31.727 1.010 RESID 445 (F): N 116.262 116.262 117.472 -1.210 RESID 445 (F): HA 4.962 4.962 5.069 -0.107 RESID 445 (F): CA 56.014 56.014 56.782 -0.768 RESID 445 (F): CB 40.028 40.028 42.948 -2.920 RESID 445 (F): H 8.066 8.066 7.905 0.161 RESID 446 (F): N 126.081 126.081 121.078 5.003 RESID 446 (F): HA 5.050 5.050 5.286 -0.236 RESID 446 (F): CA 56.775 56.775 56.708 0.067 RESID 446 (F): CB 41.731 41.731 43.233 -1.502 RESID 446 (F): H 9.446 9.446 8.541 0.905 RESID 447 (C): N 128.746 128.746 121.055 7.691 RESID 447 (C): HA 4.874 4.874 5.022 -0.148 RESID 447 (C): CA 58.263 58.263 57.026 1.237 RESID 447 (C): CB 30.994 30.994 30.933 0.061 RESID 447 (C): H 7.729 7.729 7.633 0.096 RESID 448 (R): N 125.530 125.530 122.274 3.256 RESID 448 (R): HA 4.080 4.080 4.553 -0.473 RESID 448 (R): CA 55.854 55.854 55.274 0.580 RESID 448 (R): CB 31.200 31.200 30.329 0.871 RESID 448 (R): H 8.783 8.783 8.741 0.042 RESID 449 (D): N 123.969 123.969 121.292 2.677 RESID 449 (D): HA 4.155 4.155 4.706 -0.551 RESID 449 (D): CA 56.118 56.118 53.837 2.281 RESID 449 (D): CB 43.634 43.634 41.741 1.893 RESID 449 (D): H 8.117 8.117 7.438 0.679 RESID 450 (Q): N 125.410 125.410 121.442 3.968 RESID 450 (Q): HA 3.832 3.832 4.163 -0.331 RESID 450 (Q): CA 59.127 59.127 58.438 0.689 RESID 450 (Q): CB 28.699 28.699 28.521 0.177 RESID 450 (Q): H 8.670 8.670 8.871 -0.201 RESID 451 (V): N 113.164 113.164 111.974 1.190 RESID 451 (V): HA 4.240 4.240 4.434 -0.194 RESID 451 (V): CA 63.199 63.199 61.439 1.760 RESID 451 (V): CB 31.439 31.439 32.223 -0.784 RESID 451 (V): H 8.591 8.591 7.843 0.748 RESID 452 (C): N 120.986 120.986 115.469 5.517 RESID 452 (C): HA 4.502 4.502 5.055 -0.553 RESID 452 (C): CA 60.474 60.474 56.654 3.820 RESID 452 (C): CB 31.715 31.715 27.568 4.147 RESID 452 (C): H 7.963 7.963 7.706 0.257 RESID 453 (F): N 129.406 129.406 117.474 11.932 RESID 453 (F): HA 4.121 4.121 4.665 -0.544 RESID 453 (F): CA 59.700 59.700 56.634 3.066 RESID 453 (F): CB 38.328 38.328 37.142 1.186 RESID 453 (F): H 7.880 7.880 8.738 -0.858 RESID 454 (K): N 113.628 113.628 119.268 -5.640 RESID 454 (K): HA 4.423 4.423 4.505 -0.082 RESID 454 (K): CA 54.050 54.050 53.800 0.250 RESID 454 (K): CB 37.833 37.833 34.984 2.849 RESID 454 (K): H 6.384 6.384 7.131 -0.747 RESID 455 (Y): N 117.756 117.756 117.740 0.016 RESID 455 (Y): HA 5.111 5.111 4.630 0.481 RESID 455 (Y): CA 58.616 58.616 59.342 -0.726 RESID 455 (Y): CB 39.956 39.956 39.123 0.833 RESID 455 (Y): H 7.100 7.100 7.230 -0.130 RESID 456 (F): N 117.529 117.529 118.546 -1.017 RESID 456 (F): HA 6.342 6.342 5.101 1.241 RESID 456 (F): CA 57.017 57.017 56.340 0.676 RESID 456 (F): CB 45.138 45.138 43.886 1.252 RESID 456 (F): H 9.527 9.527 9.093 0.434 RESID 457 (C): N 119.575 119.575 117.238 2.337 RESID 457 (C): HA 5.435 5.435 5.291 0.144 RESID 457 (C): CA 58.044 58.044 56.835 1.209 RESID 457 (C): CB 32.277 32.277 31.075 1.202 RESID 457 (C): H 9.710 9.710 8.997 0.713 RESID 458 (R): N 120.479 120.479 121.325 -0.846 RESID 458 (R): HA 3.750 3.750 3.740 0.010 RESID 458 (R): CA 60.863 60.863 59.198 1.665 RESID 458 (R): CB 30.407 30.407 29.743 0.664 RESID 458 (R): H 9.300 9.300 8.935 0.365 RESID 459 (S): N 114.502 114.502 113.373 1.129 RESID 459 (S): HA 4.424 4.424 4.029 0.395 RESID 459 (S): CA 62.116 62.116 60.918 1.198 RESID 459 (S): CB 62.828 62.828 62.814 0.014 RESID 459 (S): H 8.482 8.482 8.136 0.346 RESID 460 (C): N 126.957 126.957 117.888 9.069 RESID 460 (C): HA 4.402 4.402 4.036 0.366 RESID 460 (C): CA 65.041 65.041 58.039 7.002 RESID 460 (C): CB 30.694 30.694 26.303 4.391 RESID 460 (C): H 9.474 9.474 7.399 2.075 RESID 461 (W): N 121.032 121.032 123.674 -2.642 RESID 461 (W): HA 3.259 3.259 3.847 -0.588 RESID 461 (W): CA 62.794 62.794 60.619 2.175 RESID 461 (W): CB 27.672 27.672 28.753 -1.081 RESID 461 (W): H 9.553 9.553 8.290 1.263 RESID 462 (H): N 119.358 119.358 114.900 4.458 RESID 462 (H): HA 4.280 4.280 4.301 -0.021 RESID 462 (H): CA 59.828 59.828 59.232 0.596 RESID 462 (H): CB 30.330 30.330 29.382 0.948 RESID 462 (H): H 8.007 8.007 7.234 0.773 RESID 463 (W): N 121.005 121.005 118.655 2.350 RESID 463 (W): HA 4.179 4.179 4.511 -0.332 RESID 463 (W): CA 60.915 60.915 59.069 1.846 RESID 463 (W): CB 28.556 28.556 28.415 0.141 RESID 463 (W): H 8.146 8.146 7.437 0.709 RESID 464 (R): N 117.937 117.937 114.518 3.419 RESID 464 (R): HA 3.160 3.160 4.130 -0.970 RESID 464 (R): CA 57.153 57.153 55.387 1.766 RESID 464 (R): CB 29.998 29.998 30.101 -0.103 RESID 464 (R): H 8.136 8.136 7.051 1.085 RESID 465 (H): N 109.139 109.139 115.519 -6.380 RESID 465 (H): HA 3.729 3.729 4.482 -0.753 RESID 465 (H): CA 58.797 58.797 55.639 3.158 RESID 465 (H): CB 25.377 25.377 31.168 -5.791 RESID 465 (H): H 7.359 7.359 7.495 -0.136 RESID 466 (S): N 112.123 112.123 116.192 -4.069 RESID 466 (S): HA 4.273 4.273 4.315 -0.042 RESID 466 (S): CA 58.999 58.999 59.467 -0.468 RESID 466 (S): CB 63.431 63.431 63.368 0.063 RESID 466 (S): H 6.897 6.897 7.917 -1.020 RESID 467 (M): N 121.282 121.282 119.383 1.899 RESID 467 (M): HA 4.133 4.133 4.629 -0.496 RESID 467 (M): CA 55.435 55.435 56.120 -0.685 RESID 467 (M): CB 33.206 33.206 33.907 -0.701 RESID 467 (M): H 6.766 6.766 7.496 -0.730 RESID 468 (E): N 122.864 122.864 121.908 0.956 RESID 468 (E): HA 3.754 3.754 4.130 -0.376 RESID 468 (E): CA 58.708 58.708 58.271 0.437 RESID 468 (E): CB 29.457 29.457 28.147 1.310 RESID 468 (E): H 8.455 8.455 8.850 -0.395 RESID 469 (G): N 112.643 112.643 106.967 5.676 RESID 469 (G): CA 45.398 45.398 45.760 -0.362 RESID 469 (G): H 8.893 8.893 8.025 0.868 RESID 470 (L): N 118.167 118.167 119.197 -1.030 RESID 470 (L): HA 3.862 3.862 4.442 -0.580 RESID 470 (L): CA 54.284 54.284 53.510 0.774 RESID 470 (L): CB 42.923 42.923 42.244 0.679 RESID 470 (L): H 7.642 7.642 7.335 0.307 RESID 471 (R): N 115.958 115.958 118.965 -3.007 RESID 471 (R): HA 4.328 4.328 4.220 0.108 RESID 471 (R): CA 58.357 58.357 57.657 0.700 RESID 471 (R): CB 30.183 30.183 29.564 0.619 RESID 471 (R): H 7.256 7.256 7.806 -0.550 RESID 472 (H): N 113.710 113.710 113.412 0.298 RESID 472 (H): HA 4.635 4.635 4.729 -0.094 RESID 472 (H): CA 56.199 56.199 55.396 0.803 RESID 472 (H): CB 30.157 30.157 29.090 1.067 RESID 472 (H): H 8.410 8.410 8.136 0.274 RESID 473 (H): N 122.456 122.456 120.646 1.810 RESID 473 (H): HA 4.418 4.418 4.446 -0.028 RESID 473 (H): CA 55.485 55.485 56.230 -0.745 RESID 473 (H): CB 31.291 31.291 30.512 0.779 RESID 473 (H): H 6.899 6.899 7.100 -0.201 RESID 474 (S): N 117.590 117.590 116.647 0.943 RESID 474 (S): HA 5.065 5.065 4.881 0.184 RESID 474 (S): CA 55.164 55.164 56.043 -0.879 RESID 474 (S): CB 64.749 64.749 65.002 -0.253 RESID 474 (S): H 8.600 8.600 8.454 0.146 RESID 475 (P): HA 4.258 4.258 4.151 0.107 RESID 475 (P): CA 62.975 62.975 62.809 0.166 RESID 475 (P): CB 31.696 31.696 32.306 -0.610 RESID 476 (L): N 123.672 123.672 123.848 -0.176 RESID 476 (L): CB 44.146 44.146 45.555 -1.409 RESID 476 (L): H 8.843 8.843 8.741 0.102 RESID 477 (M): N 122.428 122.428 117.010 5.418 RESID 477 (M): HA 4.918 4.918 4.866 0.052 RESID 477 (M): CA 54.604 54.604 53.451 1.153 RESID 477 (M): CB 34.225 34.225 34.110 0.115 RESID 477 (M): H 8.564 8.564 8.174 0.390 RESID 478 (R): N 123.419 123.419 121.510 1.909 RESID 478 (R): CB 32.024 32.024 30.682 1.342 RESID 478 (R): H 8.825 8.825 8.687 0.138 RESID 481 (K): N 122.000 122.000 121.400 0.600 RESID 481 (K): H 8.284 8.284 8.391 -0.107 RESID 482 (N): N 119.466 119.466 119.467 -0.001 RESID 482 (N): H 8.379 8.379 8.466 -0.087 RESID 483 (R): N 121.400 121.400 120.348 1.052 RESID 483 (R): H 8.302 8.302 8.457 -0.155 RESID 485 (S): N 115.800 115.800 116.616 -0.816 RESID 485 (S): H 8.112 8.112 8.568 -0.456 N HA C CA CB H RESID 428 (P): ----- -0.240 ----- 0.183 -0.861 ----- RESID 429 (Y): -0.530 -0.215 ----- 0.887 -2.800 -0.116 RESID 430 (L): -0.020 -0.102 ----- 0.274 0.650 0.422 RESID 431 (E): -0.194 ----- ----- ----- ----- -0.637 RESID 432 (D): ----- -0.150 ----- -0.431 1.667 ----- RESID 433 (S): 2.423 0.601 ----- -0.735 1.525 0.410 RESID 434 (L): 1.575 0.037 ----- -1.593 0.826 0.972 RESID 435 (C): -1.417 -0.590 ----- 1.029 4.510 0.171 RESID 436 (H): 1.416 -0.124 ----- 1.829 2.599 0.290 RESID 437 (I): 5.268 -0.292 ----- 0.024 -4.329 1.532 RESID 438 (C): 0.824 -0.098 ----- ----- 2.146 0.552 RESID 439 (S): -0.613 0.172 ----- 0.241 0.617 -0.800 RESID 440 (S): 0.352 0.171 ----- -0.203 1.659 0.211 RESID 441 (Q): -0.751 0.184 ----- -0.359 1.450 -0.676 RESID 442 (P): ----- 0.087 ----- 0.700 1.896 ----- RESID 443 (G): 0.816 ----- ----- 1.401 ----- 1.261 RESID 444 (P): ----- 0.263 ----- -0.762 1.010 ----- RESID 445 (F): -1.210 -0.107 ----- -0.768 -2.920 0.161 RESID 446 (F): 5.003 -0.236 ----- 0.067 -1.502 0.905 RESID 447 (C): 7.691 -0.148 ----- 1.237 0.061 0.096 RESID 448 (R): 3.256 -0.473 ----- 0.580 0.871 0.042 RESID 449 (D): 2.677 -0.551 ----- 2.281 1.893 0.679 RESID 450 (Q): 3.968 -0.331 ----- 0.689 0.177 -0.201 RESID 451 (V): 1.190 -0.194 ----- 1.760 -0.784 0.748 RESID 452 (C): 5.517 -0.553 ----- 3.820 4.147 0.257 RESID 453 (F): 11.932 -0.544 ----- 3.066 1.186 -0.858 RESID 454 (K): -5.640 -0.082 ----- 0.250 2.849 -0.747 RESID 455 (Y): 0.016 0.481 ----- -0.726 0.833 -0.130 RESID 456 (F): -1.017 1.241 ----- 0.676 1.252 0.434 RESID 457 (C): 2.337 0.144 ----- 1.209 1.202 0.713 RESID 458 (R): -0.846 0.010 ----- 1.665 0.664 0.365 RESID 459 (S): 1.129 0.395 ----- 1.198 0.014 0.346 RESID 460 (C): 9.069 0.366 ----- 7.002 4.391 2.075 RESID 461 (W): -2.642 -0.588 ----- 2.175 -1.081 1.263 RESID 462 (H): 4.458 -0.021 ----- 0.596 0.948 0.773 RESID 463 (W): 2.350 -0.332 ----- 1.846 0.141 0.709 RESID 464 (R): 3.419 -0.970 ----- 1.766 -0.103 1.085 RESID 465 (H): -6.380 -0.753 ----- 3.158 -5.791 -0.136 RESID 466 (S): -4.069 -0.042 ----- -0.468 0.063 -1.020 RESID 467 (M): 1.899 -0.496 ----- -0.685 -0.701 -0.730 RESID 468 (E): 0.956 -0.376 ----- 0.437 1.310 -0.395 RESID 469 (G): 5.676 ----- ----- -0.362 ----- 0.868 RESID 470 (L): -1.030 -0.580 ----- 0.774 0.679 0.307 RESID 471 (R): -3.007 0.108 ----- 0.700 0.619 -0.550 RESID 472 (H): 0.298 -0.094 ----- 0.803 1.067 0.274 RESID 473 (H): 1.810 -0.028 ----- -0.745 0.779 -0.201 RESID 474 (S): 0.943 0.184 ----- -0.879 -0.253 0.146 RESID 475 (P): ----- 0.107 ----- 0.166 -0.610 ----- RESID 476 (L): -0.176 ----- ----- ----- -1.409 0.102 RESID 477 (M): 5.418 0.052 ----- 1.153 0.115 0.390 RESID 478 (R): 1.909 ----- ----- ----- 1.342 0.138 RESID 481 (K): 0.600 ----- ----- ----- ----- -0.107 RESID 482 (N): -0.001 ----- ----- ----- ----- -0.087 RESID 483 (R): 1.052 ----- ----- ----- ----- -0.155 RESID 485 (S): -0.816 ----- ----- ----- ----- -0.456 DATA CS_STAT_INFO N RMS: 3.561 ppm Count: 51 Average Difference: -1.302 +/- 3.347 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 51 Average Difference: 0.129 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.645 ppm Count: 48 Average Difference: -0.777 +/- 1.466 ppm DATA CS_STAT_INFO CB RMS: 1.983 ppm Count: 49 Average Difference: -0.436 +/- 1.955 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 51 Average Difference: -0.218 +/- 0.646 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 122.759 3.020 RESID 427 (D): HA 4.829 4.829 4.937 -0.108 RESID 427 (D): CA 52.150 52.150 53.108 -0.958 RESID 427 (D): CB 41.537 41.537 42.740 -1.204 RESID 427 (D): H 8.293 8.293 8.191 0.102 RESID 428 (P): HA 4.229 4.229 4.409 -0.180 RESID 428 (P): CA 63.337 63.337 63.882 -0.545 RESID 428 (P): CB 32.019 32.019 32.168 -0.149 RESID 429 (Y): N 119.152 119.152 119.843 -0.691 RESID 429 (Y): HA 4.421 4.421 4.617 -0.196 RESID 429 (Y): CA 57.961 57.961 56.935 1.026 RESID 429 (Y): CB 37.968 37.968 40.741 -2.773 RESID 429 (Y): H 8.136 8.136 7.447 0.689 RESID 430 (L): N 122.733 122.733 122.868 -0.135 RESID 430 (L): HA 4.205 4.205 4.511 -0.306 RESID 430 (L): CA 54.950 54.950 54.266 0.684 RESID 430 (L): CB 42.474 42.474 45.354 -2.880 RESID 430 (L): H 7.596 7.596 7.108 0.488 RESID 431 (E): N 120.614 120.614 122.846 -2.232 RESID 431 (E): H 8.157 8.157 8.449 -0.292 RESID 432 (D): HA 4.387 4.387 4.698 -0.311 RESID 432 (D): CA 54.365 54.365 53.545 0.820 RESID 432 (D): CB 41.027 41.027 42.391 -1.364 RESID 433 (S): N 116.511 116.511 114.087 2.424 RESID 433 (S): HA 4.222 4.222 4.537 -0.315 RESID 433 (S): CA 57.811 57.811 57.733 0.078 RESID 433 (S): CB 64.342 64.342 64.474 -0.132 RESID 433 (S): H 7.926 7.926 8.119 -0.193 RESID 434 (L): N 124.239 124.239 122.265 1.974 RESID 434 (L): HA 4.301 4.301 4.536 -0.235 RESID 434 (L): CA 54.780 54.780 53.371 1.409 RESID 434 (L): CB 43.682 43.682 42.221 1.461 RESID 434 (L): H 8.161 8.161 8.062 0.099 RESID 435 (C): N 121.658 121.658 119.765 1.893 RESID 435 (C): HA 3.767 3.767 4.379 -0.612 RESID 435 (C): CA 60.505 60.505 59.417 1.088 RESID 435 (C): CB 31.833 31.833 28.741 3.092 RESID 435 (C): H 8.341 8.341 8.166 0.175 RESID 436 (H): N 129.654 129.654 128.089 1.565 RESID 436 (H): HA 4.436 4.436 4.646 -0.210 RESID 436 (H): CA 58.775 58.775 57.580 1.195 RESID 436 (H): CB 32.431 32.431 30.035 2.396 RESID 436 (H): H 9.087 9.087 8.938 0.149 RESID 437 (I): N 121.647 121.647 118.867 2.780 RESID 437 (I): HA 4.122 4.122 4.392 -0.270 RESID 437 (I): CA 61.632 61.632 61.858 -0.226 RESID 437 (I): CB 35.149 35.149 39.331 -4.183 RESID 437 (I): H 9.294 9.294 8.067 1.227 RESID 438 (C): N 118.756 118.756 114.761 3.995 RESID 438 (C): HA 4.719 4.719 4.948 -0.229 RESID 438 (C): CB 31.931 31.931 29.695 2.236 RESID 438 (C): H 8.503 8.503 8.055 0.448 RESID 439 (S): N 116.341 116.341 117.276 -0.935 RESID 439 (S): HA 4.348 4.348 4.185 0.163 RESID 439 (S): CA 60.131 60.131 59.757 0.374 RESID 439 (S): CB 62.642 62.642 61.086 1.556 RESID 439 (S): H 7.561 7.561 8.222 -0.661 RESID 440 (S): N 113.455 113.455 114.070 -0.615 RESID 440 (S): HA 4.777 4.777 4.582 0.195 RESID 440 (S): CA 58.703 58.703 58.434 0.269 RESID 440 (S): CB 65.681 65.681 64.491 1.190 RESID 440 (S): H 8.272 8.272 8.292 -0.020 RESID 441 (Q): N 118.674 118.674 119.864 -1.190 RESID 441 (Q): HA 4.865 4.865 4.817 0.048 RESID 441 (Q): CA 52.802 52.802 53.047 -0.245 RESID 441 (Q): CB 30.560 30.560 29.469 1.091 RESID 441 (Q): H 7.355 7.355 7.724 -0.369 RESID 442 (P): HA 4.349 4.349 4.326 0.023 RESID 442 (P): CA 63.693 63.693 63.529 0.164 RESID 442 (P): CB 32.549 32.549 31.759 0.791 RESID 443 (G): N 110.126 110.126 106.518 3.608 RESID 443 (G): CA 46.097 46.097 45.060 1.037 RESID 443 (G): H 8.819 8.819 8.217 0.602 RESID 444 (P): HA 4.387 4.387 4.172 0.215 RESID 444 (P): CA 63.025 63.025 63.905 -0.880 RESID 444 (P): CB 32.737 32.737 31.936 0.801 RESID 445 (F): N 116.262 116.262 116.452 -0.190 RESID 445 (F): HA 4.962 4.962 4.908 0.054 RESID 445 (F): CA 56.014 56.014 56.347 -0.333 RESID 445 (F): CB 40.028 40.028 42.175 -2.147 RESID 445 (F): H 8.066 8.066 7.898 0.168 RESID 446 (F): N 126.081 126.081 120.904 5.177 RESID 446 (F): HA 5.050 5.050 5.254 -0.204 RESID 446 (F): CA 56.775 56.775 56.572 0.203 RESID 446 (F): CB 41.731 41.731 43.037 -1.306 RESID 446 (F): H 9.446 9.446 8.349 1.097 RESID 447 (C): N 128.746 128.746 122.606 6.140 RESID 447 (C): HA 4.874 4.874 5.048 -0.174 RESID 447 (C): CA 58.263 58.263 56.550 1.713 RESID 447 (C): CB 30.994 30.994 30.729 0.265 RESID 447 (C): H 7.729 7.729 7.698 0.031 RESID 448 (R): N 125.530 125.530 122.995 2.535 RESID 448 (R): HA 4.080 4.080 4.618 -0.538 RESID 448 (R): CA 55.854 55.854 56.770 -0.916 RESID 448 (R): CB 31.200 31.200 30.896 0.304 RESID 448 (R): H 8.783 8.783 8.787 -0.004 RESID 449 (D): N 123.969 123.969 119.899 4.070 RESID 449 (D): HA 4.155 4.155 4.712 -0.557 RESID 449 (D): CA 56.118 56.118 53.298 2.820 RESID 449 (D): CB 43.634 43.634 41.805 1.829 RESID 449 (D): H 8.117 8.117 7.362 0.755 RESID 450 (Q): N 125.410 125.410 119.309 6.101 RESID 450 (Q): HA 3.832 3.832 4.100 -0.268 RESID 450 (Q): CA 59.127 59.127 57.457 1.670 RESID 450 (Q): CB 28.699 28.699 28.166 0.533 RESID 450 (Q): H 8.670 8.670 8.872 -0.202 RESID 451 (V): N 113.164 113.164 109.987 3.177 RESID 451 (V): HA 4.240 4.240 4.302 -0.062 RESID 451 (V): CA 63.199 63.199 61.440 1.760 RESID 451 (V): CB 31.439 31.439 32.094 -0.655 RESID 451 (V): H 8.591 8.591 7.625 0.966 RESID 452 (C): N 120.986 120.986 115.280 5.706 RESID 452 (C): HA 4.502 4.502 4.954 -0.452 RESID 452 (C): CA 60.474 60.474 56.853 3.621 RESID 452 (C): CB 31.715 31.715 26.802 4.913 RESID 452 (C): H 7.963 7.963 7.666 0.297 RESID 453 (F): N 129.406 129.406 123.399 6.007 RESID 453 (F): HA 4.121 4.121 4.526 -0.405 RESID 453 (F): CA 59.700 59.700 57.505 2.195 RESID 453 (F): CB 38.328 38.328 37.436 0.892 RESID 453 (F): H 7.880 7.880 8.508 -0.628 RESID 454 (K): N 113.628 113.628 117.873 -4.245 RESID 454 (K): HA 4.423 4.423 4.175 0.248 RESID 454 (K): CA 54.050 54.050 52.989 1.061 RESID 454 (K): CB 37.833 37.833 35.575 2.258 RESID 454 (K): H 6.384 6.384 7.320 -0.936 RESID 455 (Y): N 117.756 117.756 117.418 0.338 RESID 455 (Y): HA 5.111 5.111 4.987 0.124 RESID 455 (Y): CA 58.616 58.616 58.798 -0.182 RESID 455 (Y): CB 39.956 39.956 39.455 0.501 RESID 455 (Y): H 7.100 7.100 7.469 -0.369 RESID 456 (F): N 117.529 117.529 117.506 0.023 RESID 456 (F): HA 6.342 6.342 5.115 1.227 RESID 456 (F): CA 57.017 57.017 56.615 0.401 RESID 456 (F): CB 45.138 45.138 43.992 1.146 RESID 456 (F): H 9.527 9.527 9.098 0.429 RESID 457 (C): N 119.575 119.575 117.207 2.368 RESID 457 (C): HA 5.435 5.435 5.228 0.207 RESID 457 (C): CA 58.044 58.044 55.264 2.780 RESID 457 (C): CB 32.277 32.277 31.102 1.175 RESID 457 (C): H 9.710 9.710 8.756 0.954 RESID 458 (R): N 120.479 120.479 120.498 -0.019 RESID 458 (R): HA 3.750 3.750 3.731 0.019 RESID 458 (R): CA 60.863 60.863 59.669 1.194 RESID 458 (R): CB 30.407 30.407 29.932 0.475 RESID 458 (R): H 9.300 9.300 8.982 0.318 RESID 459 (S): N 114.502 114.502 113.946 0.556 RESID 459 (S): HA 4.424 4.424 4.040 0.384 RESID 459 (S): CA 62.116 62.116 60.631 1.485 RESID 459 (S): CB 62.828 62.828 62.769 0.059 RESID 459 (S): H 8.482 8.482 8.004 0.478 RESID 460 (C): N 126.957 126.957 119.653 7.304 RESID 460 (C): HA 4.402 4.402 4.205 0.197 RESID 460 (C): CA 65.041 65.041 60.459 4.582 RESID 460 (C): CB 30.694 30.694 26.395 4.299 RESID 460 (C): H 9.474 9.474 7.516 1.958 RESID 461 (W): N 121.032 121.032 122.136 -1.104 RESID 461 (W): HA 3.259 3.259 4.179 -0.920 RESID 461 (W): CA 62.794 62.794 60.684 2.110 RESID 461 (W): CB 27.672 27.672 29.001 -1.329 RESID 461 (W): H 9.553 9.553 8.681 0.872 RESID 462 (H): N 119.358 119.358 114.802 4.556 RESID 462 (H): HA 4.280 4.280 4.516 -0.236 RESID 462 (H): CA 59.828 59.828 58.875 0.953 RESID 462 (H): CB 30.330 30.330 29.152 1.178 RESID 462 (H): H 8.007 8.007 7.402 0.605 RESID 463 (W): N 121.005 121.005 116.599 4.406 RESID 463 (W): HA 4.179 4.179 4.684 -0.505 RESID 463 (W): CA 60.915 60.915 57.170 3.745 RESID 463 (W): CB 28.556 28.556 29.065 -0.509 RESID 463 (W): H 8.146 8.146 7.241 0.905 RESID 464 (R): N 117.937 117.937 115.212 2.725 RESID 464 (R): HA 3.160 3.160 4.131 -0.971 RESID 464 (R): CA 57.153 57.153 55.122 2.031 RESID 464 (R): CB 29.998 29.998 29.943 0.055 RESID 464 (R): H 8.136 8.136 7.210 0.926 RESID 465 (H): N 109.139 109.139 115.745 -6.606 RESID 465 (H): HA 3.729 3.729 4.572 -0.843 RESID 465 (H): CA 58.797 58.797 54.971 3.826 RESID 465 (H): CB 25.377 25.377 30.263 -4.886 RESID 465 (H): H 7.359 7.359 7.520 -0.161 RESID 466 (S): N 112.123 112.123 115.758 -3.635 RESID 466 (S): HA 4.273 4.273 4.220 0.053 RESID 466 (S): CA 58.999 58.999 60.719 -1.720 RESID 466 (S): CB 63.431 63.431 63.133 0.298 RESID 466 (S): H 6.897 6.897 8.011 -1.114 RESID 467 (M): N 121.282 121.282 118.463 2.819 RESID 467 (M): HA 4.133 4.133 4.636 -0.503 RESID 467 (M): CA 55.435 55.435 55.816 -0.381 RESID 467 (M): CB 33.206 33.206 34.584 -1.378 RESID 467 (M): H 6.766 6.766 7.575 -0.809 RESID 468 (E): N 122.864 122.864 122.636 0.228 RESID 468 (E): HA 3.754 3.754 4.157 -0.403 RESID 468 (E): CA 58.708 58.708 58.190 0.519 RESID 468 (E): CB 29.457 29.457 28.321 1.136 RESID 468 (E): H 8.455 8.455 8.838 -0.383 RESID 469 (G): N 112.643 112.643 107.626 5.017 RESID 469 (G): CA 45.398 45.398 45.608 -0.211 RESID 469 (G): H 8.893 8.893 8.149 0.744 RESID 470 (L): N 118.167 118.167 118.502 -0.335 RESID 470 (L): HA 3.862 3.862 4.440 -0.578 RESID 470 (L): CA 54.284 54.284 53.263 1.021 RESID 470 (L): CB 42.923 42.923 41.529 1.394 RESID 470 (L): H 7.642 7.642 7.257 0.385 RESID 471 (R): N 115.958 115.958 119.356 -3.398 RESID 471 (R): HA 4.328 4.328 4.163 0.165 RESID 471 (R): CA 58.357 58.357 57.069 1.288 RESID 471 (R): CB 30.183 30.183 29.456 0.727 RESID 471 (R): H 7.256 7.256 7.674 -0.418 RESID 472 (H): N 113.710 113.710 114.988 -1.278 RESID 472 (H): HA 4.635 4.635 4.734 -0.099 RESID 472 (H): CA 56.199 56.199 55.487 0.712 RESID 472 (H): CB 30.157 30.157 29.230 0.927 RESID 472 (H): H 8.410 8.410 7.987 0.423 RESID 473 (H): N 122.456 122.456 119.341 3.115 RESID 473 (H): HA 4.418 4.418 4.383 0.035 RESID 473 (H): CA 55.485 55.485 56.158 -0.673 RESID 473 (H): CB 31.291 31.291 30.604 0.687 RESID 473 (H): H 6.899 6.899 7.182 -0.283 RESID 474 (S): N 117.590 117.590 116.560 1.030 RESID 474 (S): HA 5.065 5.065 4.964 0.101 RESID 474 (S): CA 55.164 55.164 55.352 -0.188 RESID 474 (S): CB 64.749 64.749 64.941 -0.192 RESID 474 (S): H 8.600 8.600 8.680 -0.080 RESID 475 (P): HA 4.258 4.258 4.596 -0.338 RESID 475 (P): CA 62.975 62.975 62.784 0.191 RESID 475 (P): CB 31.696 31.696 32.126 -0.430 RESID 476 (L): N 123.672 123.672 121.220 2.452 RESID 476 (L): CB 44.146 44.146 46.535 -2.389 RESID 476 (L): H 8.843 8.843 8.128 0.715 RESID 477 (M): N 122.428 122.428 119.696 2.732 RESID 477 (M): HA 4.918 4.918 4.773 0.145 RESID 477 (M): CA 54.604 54.604 54.296 0.308 RESID 477 (M): CB 34.225 34.225 35.270 -1.045 RESID 477 (M): H 8.564 8.564 8.229 0.335 RESID 478 (R): N 123.419 123.419 122.609 0.810 RESID 478 (R): CB 32.024 32.024 30.494 1.530 RESID 478 (R): H 8.825 8.825 8.628 0.197 RESID 481 (K): N 122.000 122.000 121.691 0.309 RESID 481 (K): H 8.284 8.284 8.049 0.235 RESID 482 (N): N 119.466 119.466 118.111 1.355 RESID 482 (N): H 8.379 8.379 8.870 -0.491 RESID 483 (R): N 121.400 121.400 120.357 1.043 RESID 483 (R): H 8.302 8.302 8.733 -0.431 RESID 485 (S): N 115.800 115.800 116.730 -0.930 RESID 485 (S): H 8.112 8.112 8.445 -0.333 N HA C CA CB H RESID 428 (P): ----- -0.180 ----- -0.545 -0.149 ----- RESID 429 (Y): -0.691 -0.196 ----- 1.026 -2.773 0.689 RESID 430 (L): -0.135 -0.306 ----- 0.684 -2.880 0.488 RESID 431 (E): -2.232 ----- ----- ----- ----- -0.292 RESID 432 (D): ----- -0.311 ----- 0.820 -1.364 ----- RESID 433 (S): 2.424 -0.315 ----- 0.078 -0.132 -0.193 RESID 434 (L): 1.974 -0.235 ----- 1.409 1.461 0.099 RESID 435 (C): 1.893 -0.612 ----- 1.088 3.092 0.175 RESID 436 (H): 1.565 -0.210 ----- 1.195 2.396 0.149 RESID 437 (I): 2.780 -0.270 ----- -0.226 -4.183 1.227 RESID 438 (C): 3.995 -0.229 ----- ----- 2.236 0.448 RESID 439 (S): -0.935 0.163 ----- 0.374 1.556 -0.661 RESID 440 (S): -0.615 0.195 ----- 0.269 1.190 -0.020 RESID 441 (Q): -1.190 0.048 ----- -0.245 1.091 -0.369 RESID 442 (P): ----- 0.023 ----- 0.164 0.791 ----- RESID 443 (G): 3.608 ----- ----- 1.037 ----- 0.602 RESID 444 (P): ----- 0.215 ----- -0.880 0.801 ----- RESID 445 (F): -0.190 0.054 ----- -0.333 -2.147 0.168 RESID 446 (F): 5.177 -0.204 ----- 0.203 -1.306 1.097 RESID 447 (C): 6.140 -0.174 ----- 1.713 0.265 0.031 RESID 448 (R): 2.535 -0.538 ----- -0.916 0.304 -0.004 RESID 449 (D): 4.070 -0.557 ----- 2.820 1.829 0.755 RESID 450 (Q): 6.101 -0.268 ----- 1.670 0.533 -0.202 RESID 451 (V): 3.177 -0.062 ----- 1.760 -0.655 0.966 RESID 452 (C): 5.706 -0.452 ----- 3.621 4.913 0.297 RESID 453 (F): 6.007 -0.405 ----- 2.195 0.892 -0.628 RESID 454 (K): -4.245 0.248 ----- 1.061 2.258 -0.936 RESID 455 (Y): 0.338 0.124 ----- -0.182 0.501 -0.369 RESID 456 (F): 0.023 1.227 ----- 0.401 1.146 0.429 RESID 457 (C): 2.368 0.207 ----- 2.780 1.175 0.954 RESID 458 (R): -0.019 0.019 ----- 1.194 0.475 0.318 RESID 459 (S): 0.556 0.384 ----- 1.485 0.059 0.478 RESID 460 (C): 7.304 0.197 ----- 4.582 4.299 1.958 RESID 461 (W): -1.104 -0.920 ----- 2.110 -1.329 0.872 RESID 462 (H): 4.556 -0.236 ----- 0.953 1.178 0.605 RESID 463 (W): 4.406 -0.505 ----- 3.745 -0.509 0.905 RESID 464 (R): 2.725 -0.971 ----- 2.031 0.055 0.926 RESID 465 (H): -6.606 -0.843 ----- 3.826 -4.886 -0.161 RESID 466 (S): -3.635 0.053 ----- -1.720 0.298 -1.114 RESID 467 (M): 2.819 -0.503 ----- -0.381 -1.378 -0.809 RESID 468 (E): 0.228 -0.403 ----- 0.519 1.136 -0.383 RESID 469 (G): 5.017 ----- ----- -0.211 ----- 0.744 RESID 470 (L): -0.335 -0.578 ----- 1.021 1.394 0.385 RESID 471 (R): -3.398 0.165 ----- 1.288 0.727 -0.418 RESID 472 (H): -1.278 -0.099 ----- 0.712 0.927 0.423 RESID 473 (H): 3.115 0.035 ----- -0.673 0.687 -0.283 RESID 474 (S): 1.030 0.101 ----- -0.188 -0.192 -0.080 RESID 475 (P): ----- -0.338 ----- 0.191 -0.430 ----- RESID 476 (L): 2.452 ----- ----- ----- -2.389 0.715 RESID 477 (M): 2.732 0.145 ----- 0.308 -1.045 0.335 RESID 478 (R): 0.810 ----- ----- ----- 1.530 0.197 RESID 481 (K): 0.309 ----- ----- ----- ----- 0.235 RESID 482 (N): 1.355 ----- ----- ----- ----- -0.491 RESID 483 (R): 1.043 ----- ----- ----- ----- -0.431 RESID 485 (S): -0.930 ----- ----- ----- ----- -0.333 DATA CS_STAT_INFO N RMS: 3.228 ppm Count: 51 Average Difference: -1.487 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 51 Average Difference: 0.178 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.614 ppm Count: 48 Average Difference: -0.893 +/- 1.358 ppm DATA CS_STAT_INFO CB RMS: 1.871 ppm Count: 49 Average Difference: -0.250 +/- 1.873 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 51 Average Difference: -0.188 +/- 0.609 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 121.680 4.099 RESID 427 (D): HA 4.829 4.829 5.182 -0.353 RESID 427 (D): CA 52.150 52.150 51.566 0.584 RESID 427 (D): CB 41.537 41.537 42.475 -0.938 RESID 427 (D): H 8.293 8.293 8.959 -0.666 RESID 428 (P): HA 4.229 4.229 4.450 -0.221 RESID 428 (P): CA 63.337 63.337 63.490 -0.153 RESID 428 (P): CB 32.019 32.019 32.331 -0.312 RESID 429 (Y): N 119.152 119.152 119.721 -0.569 RESID 429 (Y): HA 4.421 4.421 4.598 -0.177 RESID 429 (Y): CA 57.961 57.961 56.763 1.198 RESID 429 (Y): CB 37.968 37.968 40.855 -2.887 RESID 429 (Y): H 8.136 8.136 8.243 -0.107 RESID 430 (L): N 122.733 122.733 122.053 0.680 RESID 430 (L): HA 4.205 4.205 4.212 -0.007 RESID 430 (L): CA 54.950 54.950 55.711 -0.761 RESID 430 (L): CB 42.474 42.474 41.767 0.707 RESID 430 (L): H 7.596 7.596 7.297 0.299 RESID 431 (E): N 120.614 120.614 118.195 2.419 RESID 431 (E): H 8.157 8.157 7.268 0.889 RESID 432 (D): HA 4.387 4.387 4.552 -0.165 RESID 432 (D): CA 54.365 54.365 53.793 0.572 RESID 432 (D): CB 41.027 41.027 39.741 1.286 RESID 433 (S): N 116.511 116.511 114.479 2.032 RESID 433 (S): HA 4.222 4.222 4.349 -0.127 RESID 433 (S): CA 57.811 57.811 58.811 -1.000 RESID 433 (S): CB 64.342 64.342 63.073 1.269 RESID 433 (S): H 7.926 7.926 7.816 0.110 RESID 434 (L): N 124.239 124.239 121.096 3.143 RESID 434 (L): HA 4.301 4.301 4.269 0.032 RESID 434 (L): CA 54.780 54.780 54.358 0.422 RESID 434 (L): CB 43.682 43.682 41.970 1.712 RESID 434 (L): H 8.161 8.161 7.441 0.720 RESID 435 (C): N 121.658 121.658 119.500 2.158 RESID 435 (C): HA 3.767 3.767 4.214 -0.447 RESID 435 (C): CA 60.505 60.505 59.686 0.819 RESID 435 (C): CB 31.833 31.833 27.927 3.906 RESID 435 (C): H 8.341 8.341 8.206 0.135 RESID 436 (H): N 129.654 129.654 128.575 1.079 RESID 436 (H): HA 4.436 4.436 4.373 0.063 RESID 436 (H): CA 58.775 58.775 58.224 0.551 RESID 436 (H): CB 32.431 32.431 29.783 2.648 RESID 436 (H): H 9.087 9.087 8.680 0.407 RESID 437 (I): N 121.647 121.647 115.986 5.661 RESID 437 (I): HA 4.122 4.122 4.225 -0.103 RESID 437 (I): CA 61.632 61.632 61.283 0.349 RESID 437 (I): CB 35.149 35.149 39.217 -4.068 RESID 437 (I): H 9.294 9.294 7.586 1.708 RESID 438 (C): N 118.756 118.756 118.775 -0.019 RESID 438 (C): HA 4.719 4.719 4.731 -0.012 RESID 438 (C): CB 31.931 31.931 29.059 2.872 RESID 438 (C): H 8.503 8.503 7.846 0.657 RESID 439 (S): N 116.341 116.341 116.660 -0.319 RESID 439 (S): HA 4.348 4.348 4.161 0.187 RESID 439 (S): CA 60.131 60.131 59.728 0.403 RESID 439 (S): CB 62.642 62.642 61.737 0.905 RESID 439 (S): H 7.561 7.561 8.255 -0.694 RESID 440 (S): N 113.455 113.455 114.030 -0.575 RESID 440 (S): HA 4.777 4.777 4.556 0.221 RESID 440 (S): CA 58.703 58.703 59.135 -0.432 RESID 440 (S): CB 65.681 65.681 64.155 1.526 RESID 440 (S): H 8.272 8.272 8.210 0.062 RESID 441 (Q): N 118.674 118.674 117.853 0.821 RESID 441 (Q): HA 4.865 4.865 5.159 -0.294 RESID 441 (Q): CA 52.802 52.802 52.874 -0.072 RESID 441 (Q): CB 30.560 30.560 28.963 1.597 RESID 441 (Q): H 7.355 7.355 7.785 -0.430 RESID 442 (P): HA 4.349 4.349 4.533 -0.184 RESID 442 (P): CA 63.693 63.693 62.790 0.903 RESID 442 (P): CB 32.549 32.549 30.893 1.656 RESID 443 (G): N 110.126 110.126 112.133 -2.007 RESID 443 (G): CA 46.097 46.097 43.563 2.534 RESID 443 (G): H 8.819 8.819 7.835 0.984 RESID 444 (P): HA 4.387 4.387 4.169 0.218 RESID 444 (P): CA 63.025 63.025 63.530 -0.505 RESID 444 (P): CB 32.737 32.737 31.684 1.052 RESID 445 (F): N 116.262 116.262 117.813 -1.551 RESID 445 (F): HA 4.962 4.962 4.792 0.170 RESID 445 (F): CA 56.014 56.014 56.505 -0.491 RESID 445 (F): CB 40.028 40.028 42.384 -2.356 RESID 445 (F): H 8.066 8.066 7.715 0.351 RESID 446 (F): N 126.081 126.081 121.683 4.398 RESID 446 (F): HA 5.050 5.050 5.302 -0.252 RESID 446 (F): CA 56.775 56.775 56.560 0.215 RESID 446 (F): CB 41.731 41.731 42.827 -1.096 RESID 446 (F): H 9.446 9.446 8.519 0.927 RESID 447 (C): N 128.746 128.746 127.711 1.035 RESID 447 (C): HA 4.874 4.874 5.070 -0.196 RESID 447 (C): CA 58.263 58.263 56.493 1.770 RESID 447 (C): CB 30.994 30.994 28.338 2.656 RESID 447 (C): H 7.729 7.729 8.386 -0.657 RESID 448 (R): N 125.530 125.530 126.257 -0.727 RESID 448 (R): HA 4.080 4.080 4.580 -0.500 RESID 448 (R): CA 55.854 55.854 56.097 -0.243 RESID 448 (R): CB 31.200 31.200 30.013 1.187 RESID 448 (R): H 8.783 8.783 8.389 0.394 RESID 449 (D): N 123.969 123.969 121.540 2.429 RESID 449 (D): HA 4.155 4.155 4.663 -0.508 RESID 449 (D): CA 56.118 56.118 53.924 2.194 RESID 449 (D): CB 43.634 43.634 41.761 1.873 RESID 449 (D): H 8.117 8.117 7.343 0.774 RESID 450 (Q): N 125.410 125.410 121.518 3.892 RESID 450 (Q): HA 3.832 3.832 4.024 -0.192 RESID 450 (Q): CA 59.127 59.127 58.697 0.430 RESID 450 (Q): CB 28.699 28.699 28.601 0.098 RESID 450 (Q): H 8.670 8.670 8.838 -0.168 RESID 451 (V): N 113.164 113.164 112.376 0.788 RESID 451 (V): HA 4.240 4.240 4.231 0.009 RESID 451 (V): CA 63.199 63.199 62.179 1.020 RESID 451 (V): CB 31.439 31.439 31.505 -0.066 RESID 451 (V): H 8.591 8.591 7.815 0.776 RESID 452 (C): N 120.986 120.986 118.194 2.792 RESID 452 (C): HA 4.502 4.502 4.878 -0.376 RESID 452 (C): CA 60.474 60.474 59.836 0.638 RESID 452 (C): CB 31.715 31.715 28.996 2.719 RESID 452 (C): H 7.963 7.963 7.453 0.510 RESID 453 (F): N 129.406 129.406 119.350 10.056 RESID 453 (F): HA 4.121 4.121 4.007 0.114 RESID 453 (F): CA 59.700 59.700 59.266 0.434 RESID 453 (F): CB 38.328 38.328 37.652 0.676 RESID 453 (F): H 7.880 7.880 7.957 -0.077 RESID 454 (K): N 113.628 113.628 115.182 -1.554 RESID 454 (K): HA 4.423 4.423 4.276 0.147 RESID 454 (K): CA 54.050 54.050 53.701 0.349 RESID 454 (K): CB 37.833 37.833 35.780 2.053 RESID 454 (K): H 6.384 6.384 7.135 -0.751 RESID 455 (Y): N 117.756 117.756 117.260 0.496 RESID 455 (Y): HA 5.111 5.111 5.063 0.048 RESID 455 (Y): CA 58.616 58.616 58.841 -0.225 RESID 455 (Y): CB 39.956 39.956 39.676 0.280 RESID 455 (Y): H 7.100 7.100 8.623 -1.523 RESID 456 (F): N 117.529 117.529 117.331 0.198 RESID 456 (F): HA 6.342 6.342 5.146 1.196 RESID 456 (F): CA 57.017 57.017 56.926 0.091 RESID 456 (F): CB 45.138 45.138 44.338 0.800 RESID 456 (F): H 9.527 9.527 9.073 0.454 RESID 457 (C): N 119.575 119.575 116.782 2.793 RESID 457 (C): HA 5.435 5.435 5.260 0.175 RESID 457 (C): CA 58.044 58.044 56.623 1.421 RESID 457 (C): CB 32.277 32.277 31.323 0.954 RESID 457 (C): H 9.710 9.710 8.972 0.738 RESID 458 (R): N 120.479 120.479 120.835 -0.356 RESID 458 (R): HA 3.750 3.750 3.867 -0.117 RESID 458 (R): CA 60.863 60.863 59.655 1.208 RESID 458 (R): CB 30.407 30.407 30.026 0.381 RESID 458 (R): H 9.300 9.300 8.972 0.328 RESID 459 (S): N 114.502 114.502 113.485 1.017 RESID 459 (S): HA 4.424 4.424 3.922 0.502 RESID 459 (S): CA 62.116 62.116 61.006 1.110 RESID 459 (S): CB 62.828 62.828 62.945 -0.117 RESID 459 (S): H 8.482 8.482 8.328 0.154 RESID 460 (C): N 126.957 126.957 116.688 10.269 RESID 460 (C): HA 4.402 4.402 4.248 0.154 RESID 460 (C): CA 65.041 65.041 58.148 6.894 RESID 460 (C): CB 30.694 30.694 26.719 3.975 RESID 460 (C): H 9.474 9.474 7.472 2.002 RESID 461 (W): N 121.032 121.032 123.786 -2.754 RESID 461 (W): HA 3.259 3.259 4.041 -0.782 RESID 461 (W): CA 62.794 62.794 60.878 1.916 RESID 461 (W): CB 27.672 27.672 28.936 -1.264 RESID 461 (W): H 9.553 9.553 8.610 0.943 RESID 462 (H): N 119.358 119.358 115.682 3.676 RESID 462 (H): HA 4.280 4.280 4.523 -0.243 RESID 462 (H): CA 59.828 59.828 58.913 0.915 RESID 462 (H): CB 30.330 30.330 29.348 0.982 RESID 462 (H): H 8.007 8.007 7.423 0.584 RESID 463 (W): N 121.005 121.005 119.219 1.786 RESID 463 (W): HA 4.179 4.179 4.596 -0.417 RESID 463 (W): CA 60.915 60.915 59.329 1.586 RESID 463 (W): CB 28.556 28.556 28.491 0.065 RESID 463 (W): H 8.146 8.146 7.546 0.600 RESID 464 (R): N 117.937 117.937 114.751 3.186 RESID 464 (R): HA 3.160 3.160 4.245 -1.085 RESID 464 (R): CA 57.153 57.153 55.472 1.681 RESID 464 (R): CB 29.998 29.998 30.272 -0.274 RESID 464 (R): H 8.136 8.136 7.187 0.949 RESID 465 (H): N 109.139 109.139 114.859 -5.720 RESID 465 (H): HA 3.729 3.729 4.525 -0.796 RESID 465 (H): CA 58.797 58.797 55.634 3.163 RESID 465 (H): CB 25.377 25.377 30.878 -5.501 RESID 465 (H): H 7.359 7.359 7.560 -0.201 RESID 466 (S): N 112.123 112.123 116.127 -4.004 RESID 466 (S): HA 4.273 4.273 4.321 -0.048 RESID 466 (S): CA 58.999 58.999 60.796 -1.797 RESID 466 (S): CB 63.431 63.431 63.692 -0.261 RESID 466 (S): H 6.897 6.897 8.082 -1.185 RESID 467 (M): N 121.282 121.282 119.014 2.268 RESID 467 (M): HA 4.133 4.133 4.643 -0.510 RESID 467 (M): CA 55.435 55.435 55.725 -0.290 RESID 467 (M): CB 33.206 33.206 33.809 -0.603 RESID 467 (M): H 6.766 6.766 7.490 -0.724 RESID 468 (E): N 122.864 122.864 121.481 1.383 RESID 468 (E): HA 3.754 3.754 4.150 -0.396 RESID 468 (E): CA 58.708 58.708 58.599 0.110 RESID 468 (E): CB 29.457 29.457 29.344 0.113 RESID 468 (E): H 8.455 8.455 8.985 -0.530 RESID 469 (G): N 112.643 112.643 106.673 5.970 RESID 469 (G): CA 45.398 45.398 45.829 -0.431 RESID 469 (G): H 8.893 8.893 8.124 0.769 RESID 470 (L): N 118.167 118.167 118.832 -0.665 RESID 470 (L): HA 3.862 3.862 4.483 -0.621 RESID 470 (L): CA 54.284 54.284 53.139 1.145 RESID 470 (L): CB 42.923 42.923 41.293 1.630 RESID 470 (L): H 7.642 7.642 7.250 0.392 RESID 471 (R): N 115.958 115.958 119.210 -3.252 RESID 471 (R): HA 4.328 4.328 4.139 0.189 RESID 471 (R): CA 58.357 58.357 57.212 1.145 RESID 471 (R): CB 30.183 30.183 29.507 0.676 RESID 471 (R): H 7.256 7.256 7.707 -0.451 RESID 472 (H): N 113.710 113.710 114.325 -0.615 RESID 472 (H): HA 4.635 4.635 4.776 -0.141 RESID 472 (H): CA 56.199 56.199 55.252 0.947 RESID 472 (H): CB 30.157 30.157 29.506 0.651 RESID 472 (H): H 8.410 8.410 7.934 0.476 RESID 473 (H): N 122.456 122.456 120.204 2.252 RESID 473 (H): HA 4.418 4.418 4.543 -0.125 RESID 473 (H): CA 55.485 55.485 56.267 -0.781 RESID 473 (H): CB 31.291 31.291 30.412 0.879 RESID 473 (H): H 6.899 6.899 7.125 -0.226 RESID 474 (S): N 117.590 117.590 116.427 1.163 RESID 474 (S): HA 5.065 5.065 5.011 0.054 RESID 474 (S): CA 55.164 55.164 56.006 -0.842 RESID 474 (S): CB 64.749 64.749 64.740 0.009 RESID 474 (S): H 8.600 8.600 8.400 0.200 RESID 475 (P): HA 4.258 4.258 5.034 -0.776 RESID 475 (P): CA 62.975 62.975 62.268 0.707 RESID 475 (P): CB 31.696 31.696 32.303 -0.607 RESID 476 (L): N 123.672 123.672 120.910 2.762 RESID 476 (L): CB 44.146 44.146 46.087 -1.942 RESID 476 (L): H 8.843 8.843 8.159 0.684 RESID 477 (M): N 122.428 122.428 122.005 0.423 RESID 477 (M): HA 4.918 4.918 4.835 0.084 RESID 477 (M): CA 54.604 54.604 55.173 -0.569 RESID 477 (M): CB 34.225 34.225 33.175 1.050 RESID 477 (M): H 8.564 8.564 8.842 -0.278 RESID 478 (R): N 123.419 123.419 116.819 6.600 RESID 478 (R): CB 32.024 32.024 28.052 3.972 RESID 478 (R): H 8.825 8.825 8.375 0.450 RESID 481 (K): N 122.000 122.000 120.152 1.848 RESID 481 (K): H 8.284 8.284 8.499 -0.215 RESID 482 (N): N 119.466 119.466 116.569 2.897 RESID 482 (N): H 8.379 8.379 8.691 -0.312 RESID 483 (R): N 121.400 121.400 119.051 2.349 RESID 483 (R): H 8.302 8.302 7.778 0.524 RESID 485 (S): N 115.800 115.800 116.778 -0.978 RESID 485 (S): H 8.112 8.112 8.454 -0.342 N HA C CA CB H RESID 428 (P): ----- -0.221 ----- -0.153 -0.312 ----- RESID 429 (Y): -0.569 -0.177 ----- 1.198 -2.887 -0.107 RESID 430 (L): 0.680 -0.007 ----- -0.761 0.707 0.299 RESID 431 (E): 2.419 ----- ----- ----- ----- 0.889 RESID 432 (D): ----- -0.165 ----- 0.572 1.286 ----- RESID 433 (S): 2.032 -0.127 ----- -1.000 1.269 0.110 RESID 434 (L): 3.143 0.032 ----- 0.422 1.712 0.720 RESID 435 (C): 2.158 -0.447 ----- 0.819 3.906 0.135 RESID 436 (H): 1.079 0.063 ----- 0.551 2.648 0.407 RESID 437 (I): 5.661 -0.103 ----- 0.349 -4.068 1.708 RESID 438 (C): -0.019 -0.012 ----- ----- 2.872 0.657 RESID 439 (S): -0.319 0.187 ----- 0.403 0.905 -0.694 RESID 440 (S): -0.575 0.221 ----- -0.432 1.526 0.062 RESID 441 (Q): 0.821 -0.294 ----- -0.072 1.597 -0.430 RESID 442 (P): ----- -0.184 ----- 0.903 1.656 ----- RESID 443 (G): -2.007 ----- ----- 2.534 ----- 0.984 RESID 444 (P): ----- 0.218 ----- -0.505 1.052 ----- RESID 445 (F): -1.551 0.170 ----- -0.491 -2.356 0.351 RESID 446 (F): 4.398 -0.252 ----- 0.215 -1.096 0.927 RESID 447 (C): 1.035 -0.196 ----- 1.770 2.656 -0.657 RESID 448 (R): -0.727 -0.500 ----- -0.243 1.187 0.394 RESID 449 (D): 2.429 -0.508 ----- 2.194 1.873 0.774 RESID 450 (Q): 3.892 -0.192 ----- 0.430 0.098 -0.168 RESID 451 (V): 0.788 0.009 ----- 1.020 -0.066 0.776 RESID 452 (C): 2.792 -0.376 ----- 0.638 2.719 0.510 RESID 453 (F): 10.056 0.114 ----- 0.434 0.676 -0.077 RESID 454 (K): -1.554 0.147 ----- 0.349 2.053 -0.751 RESID 455 (Y): 0.496 0.048 ----- -0.225 0.280 -1.523 RESID 456 (F): 0.198 1.196 ----- 0.091 0.800 0.454 RESID 457 (C): 2.793 0.175 ----- 1.421 0.954 0.738 RESID 458 (R): -0.356 -0.117 ----- 1.208 0.381 0.328 RESID 459 (S): 1.017 0.502 ----- 1.110 -0.117 0.154 RESID 460 (C): 10.269 0.154 ----- 6.894 3.975 2.002 RESID 461 (W): -2.754 -0.782 ----- 1.916 -1.264 0.943 RESID 462 (H): 3.676 -0.243 ----- 0.915 0.982 0.584 RESID 463 (W): 1.786 -0.417 ----- 1.586 0.065 0.600 RESID 464 (R): 3.186 -1.085 ----- 1.681 -0.274 0.949 RESID 465 (H): -5.720 -0.796 ----- 3.163 -5.501 -0.201 RESID 466 (S): -4.004 -0.048 ----- -1.797 -0.261 -1.185 RESID 467 (M): 2.268 -0.510 ----- -0.290 -0.603 -0.724 RESID 468 (E): 1.383 -0.396 ----- 0.110 0.113 -0.530 RESID 469 (G): 5.970 ----- ----- -0.431 ----- 0.769 RESID 470 (L): -0.665 -0.621 ----- 1.145 1.630 0.392 RESID 471 (R): -3.252 0.189 ----- 1.145 0.676 -0.451 RESID 472 (H): -0.615 -0.141 ----- 0.947 0.651 0.476 RESID 473 (H): 2.252 -0.125 ----- -0.781 0.879 -0.226 RESID 474 (S): 1.163 0.054 ----- -0.842 0.009 0.200 RESID 475 (P): ----- -0.776 ----- 0.707 -0.607 ----- RESID 476 (L): 2.762 ----- ----- ----- -1.942 0.684 RESID 477 (M): 0.423 0.084 ----- -0.569 1.050 -0.278 RESID 478 (R): 6.600 ----- ----- ----- 3.972 0.450 RESID 481 (K): 1.848 ----- ----- ----- ----- -0.215 RESID 482 (N): 2.897 ----- ----- ----- ----- -0.312 RESID 483 (R): 2.349 ----- ----- ----- ----- 0.524 RESID 485 (S): -0.978 ----- ----- ----- ----- -0.342 DATA CS_STAT_INFO N RMS: 3.328 ppm Count: 51 Average Difference: -1.474 +/- 3.014 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 51 Average Difference: 0.164 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.475 ppm Count: 48 Average Difference: -0.642 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.915 ppm Count: 49 Average Difference: -0.541 +/- 1.856 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 51 Average Difference: -0.204 +/- 0.679 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 122.076 3.703 RESID 427 (D): HA 4.829 4.829 4.927 -0.098 RESID 427 (D): CA 52.150 52.150 52.691 -0.541 RESID 427 (D): CB 41.537 41.537 42.416 -0.879 RESID 427 (D): H 8.293 8.293 7.978 0.315 RESID 428 (P): HA 4.229 4.229 4.377 -0.148 RESID 428 (P): CA 63.337 63.337 62.480 0.858 RESID 428 (P): CB 32.019 32.019 32.118 -0.099 RESID 429 (Y): N 119.152 119.152 120.347 -1.195 RESID 429 (Y): HA 4.421 4.421 4.384 0.037 RESID 429 (Y): CA 57.961 57.961 58.953 -0.992 RESID 429 (Y): CB 37.968 37.968 37.794 0.174 RESID 429 (Y): H 8.136 8.136 8.196 -0.060 RESID 430 (L): N 122.733 122.733 122.477 0.256 RESID 430 (L): HA 4.205 4.205 4.225 -0.020 RESID 430 (L): CA 54.950 54.950 55.490 -0.540 RESID 430 (L): CB 42.474 42.474 41.297 1.177 RESID 430 (L): H 7.596 7.596 7.545 0.051 RESID 431 (E): N 120.614 120.614 116.879 3.735 RESID 431 (E): H 8.157 8.157 7.545 0.612 RESID 432 (D): HA 4.387 4.387 4.661 -0.274 RESID 432 (D): CA 54.365 54.365 54.430 -0.065 RESID 432 (D): CB 41.027 41.027 41.789 -0.763 RESID 433 (S): N 116.511 116.511 116.090 0.421 RESID 433 (S): HA 4.222 4.222 4.476 -0.254 RESID 433 (S): CA 57.811 57.811 58.382 -0.571 RESID 433 (S): CB 64.342 64.342 64.170 0.172 RESID 433 (S): H 7.926 7.926 7.456 0.470 RESID 434 (L): N 124.239 124.239 120.727 3.512 RESID 434 (L): HA 4.301 4.301 5.039 -0.738 RESID 434 (L): CA 54.780 54.780 53.026 1.754 RESID 434 (L): CB 43.682 43.682 43.479 0.203 RESID 434 (L): H 8.161 8.161 8.144 0.017 RESID 435 (C): N 121.658 121.658 120.537 1.121 RESID 435 (C): HA 3.767 3.767 4.321 -0.554 RESID 435 (C): CA 60.505 60.505 59.401 1.103 RESID 435 (C): CB 31.833 31.833 27.522 4.311 RESID 435 (C): H 8.341 8.341 8.494 -0.153 RESID 436 (H): N 129.654 129.654 127.816 1.838 RESID 436 (H): HA 4.436 4.436 4.568 -0.132 RESID 436 (H): CA 58.775 58.775 57.177 1.598 RESID 436 (H): CB 32.431 32.431 29.735 2.696 RESID 436 (H): H 9.087 9.087 8.727 0.360 RESID 437 (I): N 121.647 121.647 116.365 5.282 RESID 437 (I): HA 4.122 4.122 4.448 -0.326 RESID 437 (I): CA 61.632 61.632 61.568 0.064 RESID 437 (I): CB 35.149 35.149 39.696 -4.547 RESID 437 (I): H 9.294 9.294 7.856 1.438 RESID 438 (C): N 118.756 118.756 118.581 0.175 RESID 438 (C): HA 4.719 4.719 4.814 -0.095 RESID 438 (C): CB 31.931 31.931 28.979 2.953 RESID 438 (C): H 8.503 8.503 7.996 0.507 RESID 439 (S): N 116.341 116.341 116.435 -0.094 RESID 439 (S): HA 4.348 4.348 4.191 0.157 RESID 439 (S): CA 60.131 60.131 60.148 -0.017 RESID 439 (S): CB 62.642 62.642 61.303 1.339 RESID 439 (S): H 7.561 7.561 8.413 -0.852 RESID 440 (S): N 113.455 113.455 109.600 3.855 RESID 440 (S): HA 4.777 4.777 4.528 0.249 RESID 440 (S): CA 58.703 58.703 58.368 0.335 RESID 440 (S): CB 65.681 65.681 64.491 1.190 RESID 440 (S): H 8.272 8.272 8.329 -0.057 RESID 441 (Q): N 118.674 118.674 120.678 -2.004 RESID 441 (Q): HA 4.865 4.865 4.800 0.065 RESID 441 (Q): CA 52.802 52.802 53.123 -0.321 RESID 441 (Q): CB 30.560 30.560 29.769 0.791 RESID 441 (Q): H 7.355 7.355 7.621 -0.266 RESID 442 (P): HA 4.349 4.349 4.508 -0.159 RESID 442 (P): CA 63.693 63.693 63.578 0.115 RESID 442 (P): CB 32.549 32.549 31.816 0.733 RESID 443 (G): N 110.126 110.126 106.146 3.980 RESID 443 (G): CA 46.097 46.097 44.843 1.254 RESID 443 (G): H 8.819 8.819 8.424 0.395 RESID 444 (P): HA 4.387 4.387 4.110 0.277 RESID 444 (P): CA 63.025 63.025 63.809 -0.783 RESID 444 (P): CB 32.737 32.737 31.410 1.327 RESID 445 (F): N 116.262 116.262 117.095 -0.833 RESID 445 (F): HA 4.962 4.962 5.421 -0.459 RESID 445 (F): CA 56.014 56.014 55.991 0.023 RESID 445 (F): CB 40.028 40.028 42.628 -2.600 RESID 445 (F): H 8.066 8.066 7.916 0.150 RESID 446 (F): N 126.081 126.081 121.167 4.914 RESID 446 (F): HA 5.050 5.050 5.432 -0.382 RESID 446 (F): CA 56.775 56.775 56.850 -0.075 RESID 446 (F): CB 41.731 41.731 43.267 -1.536 RESID 446 (F): H 9.446 9.446 8.343 1.103 RESID 447 (C): N 128.746 128.746 123.639 5.107 RESID 447 (C): HA 4.874 4.874 5.055 -0.181 RESID 447 (C): CA 58.263 58.263 57.231 1.032 RESID 447 (C): CB 30.994 30.994 31.211 -0.217 RESID 447 (C): H 7.729 7.729 7.705 0.024 RESID 448 (R): N 125.530 125.530 121.577 3.953 RESID 448 (R): HA 4.080 4.080 4.664 -0.584 RESID 448 (R): CA 55.854 55.854 55.983 -0.129 RESID 448 (R): CB 31.200 31.200 30.817 0.383 RESID 448 (R): H 8.783 8.783 8.591 0.192 RESID 449 (D): N 123.969 123.969 120.260 3.709 RESID 449 (D): HA 4.155 4.155 4.759 -0.604 RESID 449 (D): CA 56.118 56.118 53.440 2.678 RESID 449 (D): CB 43.634 43.634 41.751 1.883 RESID 449 (D): H 8.117 8.117 7.520 0.597 RESID 450 (Q): N 125.410 125.410 119.544 5.866 RESID 450 (Q): HA 3.832 3.832 4.077 -0.245 RESID 450 (Q): CA 59.127 59.127 58.004 1.123 RESID 450 (Q): CB 28.699 28.699 28.465 0.234 RESID 450 (Q): H 8.670 8.670 8.794 -0.124 RESID 451 (V): N 113.164 113.164 110.086 3.078 RESID 451 (V): HA 4.240 4.240 4.327 -0.087 RESID 451 (V): CA 63.199 63.199 61.549 1.650 RESID 451 (V): CB 31.439 31.439 32.214 -0.775 RESID 451 (V): H 8.591 8.591 7.611 0.980 RESID 452 (C): N 120.986 120.986 113.778 7.208 RESID 452 (C): HA 4.502 4.502 5.005 -0.503 RESID 452 (C): CA 60.474 60.474 57.237 3.237 RESID 452 (C): CB 31.715 31.715 27.048 4.667 RESID 452 (C): H 7.963 7.963 7.734 0.229 RESID 453 (F): N 129.406 129.406 123.407 5.999 RESID 453 (F): HA 4.121 4.121 4.455 -0.334 RESID 453 (F): CA 59.700 59.700 57.532 2.168 RESID 453 (F): CB 38.328 38.328 37.276 1.052 RESID 453 (F): H 7.880 7.880 8.709 -0.829 RESID 454 (K): N 113.628 113.628 118.601 -4.973 RESID 454 (K): HA 4.423 4.423 4.340 0.083 RESID 454 (K): CA 54.050 54.050 53.441 0.609 RESID 454 (K): CB 37.833 37.833 36.559 1.274 RESID 454 (K): H 6.384 6.384 7.379 -0.995 RESID 455 (Y): N 117.756 117.756 117.598 0.158 RESID 455 (Y): HA 5.111 5.111 5.004 0.107 RESID 455 (Y): CA 58.616 58.616 58.766 -0.149 RESID 455 (Y): CB 39.956 39.956 38.892 1.064 RESID 455 (Y): H 7.100 7.100 7.029 0.071 RESID 456 (F): N 117.529 117.529 118.985 -1.456 RESID 456 (F): HA 6.342 6.342 5.119 1.223 RESID 456 (F): CA 57.017 57.017 56.395 0.622 RESID 456 (F): CB 45.138 45.138 44.063 1.075 RESID 456 (F): H 9.527 9.527 9.114 0.413 RESID 457 (C): N 119.575 119.575 117.385 2.190 RESID 457 (C): HA 5.435 5.435 5.139 0.296 RESID 457 (C): CA 58.044 58.044 56.961 1.083 RESID 457 (C): CB 32.277 32.277 31.595 0.682 RESID 457 (C): H 9.710 9.710 8.991 0.719 RESID 458 (R): N 120.479 120.479 121.043 -0.564 RESID 458 (R): HA 3.750 3.750 3.807 -0.057 RESID 458 (R): CA 60.863 60.863 59.953 0.910 RESID 458 (R): CB 30.407 30.407 30.206 0.201 RESID 458 (R): H 9.300 9.300 8.923 0.377 RESID 459 (S): N 114.502 114.502 113.249 1.253 RESID 459 (S): HA 4.424 4.424 4.024 0.400 RESID 459 (S): CA 62.116 62.116 60.743 1.373 RESID 459 (S): CB 62.828 62.828 62.879 -0.051 RESID 459 (S): H 8.482 8.482 8.217 0.265 RESID 460 (C): N 126.957 126.957 117.681 9.276 RESID 460 (C): HA 4.402 4.402 4.143 0.259 RESID 460 (C): CA 65.041 65.041 58.008 7.032 RESID 460 (C): CB 30.694 30.694 26.390 4.304 RESID 460 (C): H 9.474 9.474 7.528 1.946 RESID 461 (W): N 121.032 121.032 123.631 -2.599 RESID 461 (W): HA 3.259 3.259 4.076 -0.817 RESID 461 (W): CA 62.794 62.794 60.796 1.998 RESID 461 (W): CB 27.672 27.672 28.922 -1.250 RESID 461 (W): H 9.553 9.553 8.440 1.113 RESID 462 (H): N 119.358 119.358 115.919 3.439 RESID 462 (H): HA 4.280 4.280 4.457 -0.177 RESID 462 (H): CA 59.828 59.828 58.995 0.833 RESID 462 (H): CB 30.330 30.330 29.206 1.124 RESID 462 (H): H 8.007 8.007 7.392 0.615 RESID 463 (W): N 121.005 121.005 117.253 3.752 RESID 463 (W): HA 4.179 4.179 4.616 -0.437 RESID 463 (W): CA 60.915 60.915 57.888 3.027 RESID 463 (W): CB 28.556 28.556 28.359 0.197 RESID 463 (W): H 8.146 8.146 7.425 0.721 RESID 464 (R): N 117.937 117.937 115.133 2.804 RESID 464 (R): HA 3.160 3.160 4.180 -1.020 RESID 464 (R): CA 57.153 57.153 55.302 1.851 RESID 464 (R): CB 29.998 29.998 29.941 0.057 RESID 464 (R): H 8.136 8.136 7.159 0.977 RESID 465 (H): N 109.139 109.139 115.727 -6.588 RESID 465 (H): HA 3.729 3.729 4.614 -0.885 RESID 465 (H): CA 58.797 58.797 55.649 3.148 RESID 465 (H): CB 25.377 25.377 30.967 -5.590 RESID 465 (H): H 7.359 7.359 7.167 0.192 RESID 466 (S): N 112.123 112.123 116.204 -4.081 RESID 466 (S): HA 4.273 4.273 4.280 -0.007 RESID 466 (S): CA 58.999 58.999 60.811 -1.812 RESID 466 (S): CB 63.431 63.431 63.404 0.027 RESID 466 (S): H 6.897 6.897 7.854 -0.957 RESID 467 (M): N 121.282 121.282 118.988 2.294 RESID 467 (M): HA 4.133 4.133 4.601 -0.468 RESID 467 (M): CA 55.435 55.435 56.141 -0.706 RESID 467 (M): CB 33.206 33.206 33.860 -0.654 RESID 467 (M): H 6.766 6.766 7.668 -0.902 RESID 468 (E): N 122.864 122.864 122.683 0.181 RESID 468 (E): HA 3.754 3.754 4.147 -0.393 RESID 468 (E): CA 58.708 58.708 58.339 0.369 RESID 468 (E): CB 29.457 29.457 29.161 0.296 RESID 468 (E): H 8.455 8.455 8.905 -0.450 RESID 469 (G): N 112.643 112.643 106.297 6.346 RESID 469 (G): CA 45.398 45.398 45.717 -0.319 RESID 469 (G): H 8.893 8.893 8.160 0.733 RESID 470 (L): N 118.167 118.167 117.949 0.218 RESID 470 (L): HA 3.862 3.862 4.466 -0.604 RESID 470 (L): CA 54.284 54.284 53.353 0.931 RESID 470 (L): CB 42.923 42.923 42.000 0.923 RESID 470 (L): H 7.642 7.642 7.351 0.291 RESID 471 (R): N 115.958 115.958 119.700 -3.742 RESID 471 (R): HA 4.328 4.328 4.148 0.180 RESID 471 (R): CA 58.357 58.357 57.628 0.729 RESID 471 (R): CB 30.183 30.183 30.066 0.117 RESID 471 (R): H 7.256 7.256 8.056 -0.800 RESID 472 (H): N 113.710 113.710 113.364 0.346 RESID 472 (H): HA 4.635 4.635 4.649 -0.014 RESID 472 (H): CA 56.199 56.199 55.923 0.276 RESID 472 (H): CB 30.157 30.157 29.487 0.670 RESID 472 (H): H 8.410 8.410 8.199 0.211 RESID 473 (H): N 122.456 122.456 120.550 1.906 RESID 473 (H): HA 4.418 4.418 4.456 -0.038 RESID 473 (H): CA 55.485 55.485 56.249 -0.764 RESID 473 (H): CB 31.291 31.291 30.561 0.730 RESID 473 (H): H 6.899 6.899 7.086 -0.187 RESID 474 (S): N 117.590 117.590 117.191 0.399 RESID 474 (S): HA 5.065 5.065 4.811 0.254 RESID 474 (S): CA 55.164 55.164 55.571 -0.407 RESID 474 (S): CB 64.749 64.749 65.170 -0.421 RESID 474 (S): H 8.600 8.600 8.592 0.008 RESID 475 (P): HA 4.258 4.258 4.499 -0.241 RESID 475 (P): CA 62.975 62.975 62.830 0.145 RESID 475 (P): CB 31.696 31.696 31.881 -0.185 RESID 476 (L): N 123.672 123.672 123.939 -0.267 RESID 476 (L): CB 44.146 44.146 44.455 -0.309 RESID 476 (L): H 8.843 8.843 8.739 0.104 RESID 477 (M): N 122.428 122.428 118.461 3.967 RESID 477 (M): HA 4.918 4.918 4.902 0.016 RESID 477 (M): CA 54.604 54.604 53.643 0.961 RESID 477 (M): CB 34.225 34.225 32.593 1.632 RESID 477 (M): H 8.564 8.564 8.845 -0.281 RESID 478 (R): N 123.419 123.419 116.763 6.656 RESID 478 (R): CB 32.024 32.024 28.299 3.725 RESID 478 (R): H 8.825 8.825 8.464 0.361 RESID 481 (K): N 122.000 122.000 119.286 2.714 RESID 481 (K): H 8.284 8.284 8.314 -0.030 RESID 482 (N): N 119.466 119.466 119.512 -0.046 RESID 482 (N): H 8.379 8.379 8.142 0.237 RESID 483 (R): N 121.400 121.400 119.799 1.601 RESID 483 (R): H 8.302 8.302 8.543 -0.241 RESID 485 (S): N 115.800 115.800 116.640 -0.840 RESID 485 (S): H 8.112 8.112 8.623 -0.511 N HA C CA CB H RESID 428 (P): ----- -0.148 ----- 0.858 -0.099 ----- RESID 429 (Y): -1.195 0.037 ----- -0.992 0.174 -0.060 RESID 430 (L): 0.256 -0.020 ----- -0.540 1.177 0.051 RESID 431 (E): 3.735 ----- ----- ----- ----- 0.612 RESID 432 (D): ----- -0.274 ----- -0.065 -0.763 ----- RESID 433 (S): 0.421 -0.254 ----- -0.571 0.172 0.470 RESID 434 (L): 3.512 -0.738 ----- 1.754 0.203 0.017 RESID 435 (C): 1.121 -0.554 ----- 1.103 4.311 -0.153 RESID 436 (H): 1.838 -0.132 ----- 1.598 2.696 0.360 RESID 437 (I): 5.282 -0.326 ----- 0.064 -4.547 1.438 RESID 438 (C): 0.175 -0.095 ----- ----- 2.953 0.507 RESID 439 (S): -0.094 0.157 ----- -0.017 1.339 -0.852 RESID 440 (S): 3.855 0.249 ----- 0.335 1.190 -0.057 RESID 441 (Q): -2.004 0.065 ----- -0.321 0.791 -0.266 RESID 442 (P): ----- -0.159 ----- 0.115 0.733 ----- RESID 443 (G): 3.980 ----- ----- 1.254 ----- 0.395 RESID 444 (P): ----- 0.277 ----- -0.783 1.327 ----- RESID 445 (F): -0.833 -0.459 ----- 0.023 -2.600 0.150 RESID 446 (F): 4.914 -0.382 ----- -0.075 -1.536 1.103 RESID 447 (C): 5.107 -0.181 ----- 1.032 -0.217 0.024 RESID 448 (R): 3.953 -0.584 ----- -0.129 0.383 0.192 RESID 449 (D): 3.709 -0.604 ----- 2.678 1.883 0.597 RESID 450 (Q): 5.866 -0.245 ----- 1.123 0.234 -0.124 RESID 451 (V): 3.078 -0.087 ----- 1.650 -0.775 0.980 RESID 452 (C): 7.208 -0.503 ----- 3.237 4.667 0.229 RESID 453 (F): 5.999 -0.334 ----- 2.168 1.052 -0.829 RESID 454 (K): -4.973 0.083 ----- 0.609 1.274 -0.995 RESID 455 (Y): 0.158 0.107 ----- -0.149 1.064 0.071 RESID 456 (F): -1.456 1.223 ----- 0.622 1.075 0.413 RESID 457 (C): 2.190 0.296 ----- 1.083 0.682 0.719 RESID 458 (R): -0.564 -0.057 ----- 0.910 0.201 0.377 RESID 459 (S): 1.253 0.400 ----- 1.373 -0.051 0.265 RESID 460 (C): 9.276 0.259 ----- 7.032 4.304 1.946 RESID 461 (W): -2.599 -0.817 ----- 1.998 -1.250 1.113 RESID 462 (H): 3.439 -0.177 ----- 0.833 1.124 0.615 RESID 463 (W): 3.752 -0.437 ----- 3.027 0.197 0.721 RESID 464 (R): 2.804 -1.020 ----- 1.851 0.057 0.977 RESID 465 (H): -6.588 -0.885 ----- 3.148 -5.590 0.192 RESID 466 (S): -4.081 -0.007 ----- -1.812 0.027 -0.957 RESID 467 (M): 2.294 -0.468 ----- -0.706 -0.654 -0.902 RESID 468 (E): 0.181 -0.393 ----- 0.369 0.296 -0.450 RESID 469 (G): 6.346 ----- ----- -0.319 ----- 0.733 RESID 470 (L): 0.218 -0.604 ----- 0.931 0.923 0.291 RESID 471 (R): -3.742 0.180 ----- 0.729 0.117 -0.800 RESID 472 (H): 0.346 -0.014 ----- 0.276 0.670 0.211 RESID 473 (H): 1.906 -0.038 ----- -0.764 0.730 -0.187 RESID 474 (S): 0.399 0.254 ----- -0.407 -0.421 0.008 RESID 475 (P): ----- -0.241 ----- 0.145 -0.185 ----- RESID 476 (L): -0.267 ----- ----- ----- -0.309 0.104 RESID 477 (M): 3.967 0.016 ----- 0.961 1.632 -0.281 RESID 478 (R): 6.656 ----- ----- ----- 3.725 0.361 RESID 481 (K): 2.714 ----- ----- ----- ----- -0.030 RESID 482 (N): -0.046 ----- ----- ----- ----- 0.237 RESID 483 (R): 1.601 ----- ----- ----- ----- -0.241 RESID 485 (S): -0.840 ----- ----- ----- ----- -0.511 DATA CS_STAT_INFO N RMS: 3.640 ppm Count: 51 Average Difference: -1.724 +/- 3.237 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 51 Average Difference: 0.180 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.632 ppm Count: 48 Average Difference: -0.765 +/- 1.457 ppm DATA CS_STAT_INFO CB RMS: 1.900 ppm Count: 49 Average Difference: -0.480 +/- 1.858 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 51 Average Difference: -0.178 +/- 0.609 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 124.079 1.700 RESID 427 (D): HA 4.829 4.829 4.846 -0.017 RESID 427 (D): CA 52.150 52.150 53.007 -0.857 RESID 427 (D): CB 41.537 41.537 41.242 0.295 RESID 427 (D): H 8.293 8.293 8.164 0.129 RESID 428 (P): HA 4.229 4.229 4.203 0.026 RESID 428 (P): CA 63.337 63.337 62.387 0.950 RESID 428 (P): CB 32.019 32.019 32.477 -0.459 RESID 429 (Y): N 119.152 119.152 119.044 0.108 RESID 429 (Y): HA 4.421 4.421 4.379 0.042 RESID 429 (Y): CA 57.961 57.961 59.214 -1.253 RESID 429 (Y): CB 37.968 37.968 37.749 0.219 RESID 429 (Y): H 8.136 8.136 8.383 -0.247 RESID 430 (L): N 122.733 122.733 119.967 2.766 RESID 430 (L): HA 4.205 4.205 3.396 0.809 RESID 430 (L): CA 54.950 54.950 56.379 -1.429 RESID 430 (L): CB 42.474 42.474 41.283 1.190 RESID 430 (L): H 7.596 7.596 7.806 -0.210 RESID 431 (E): N 120.614 120.614 117.682 2.932 RESID 431 (E): H 8.157 8.157 7.537 0.620 RESID 432 (D): HA 4.387 4.387 4.942 -0.555 RESID 432 (D): CA 54.365 54.365 52.165 2.200 RESID 432 (D): CB 41.027 41.027 43.246 -2.219 RESID 433 (S): N 116.511 116.511 115.255 1.256 RESID 433 (S): HA 4.222 4.222 3.797 0.425 RESID 433 (S): CA 57.811 57.811 59.007 -1.196 RESID 433 (S): CB 64.342 64.342 62.543 1.799 RESID 433 (S): H 7.926 7.926 8.459 -0.533 RESID 434 (L): N 124.239 124.239 121.430 2.809 RESID 434 (L): HA 4.301 4.301 4.321 -0.020 RESID 434 (L): CA 54.780 54.780 56.195 -1.415 RESID 434 (L): CB 43.682 43.682 42.819 0.863 RESID 434 (L): H 8.161 8.161 7.472 0.689 RESID 435 (C): N 121.658 121.658 123.865 -2.207 RESID 435 (C): HA 3.767 3.767 4.399 -0.632 RESID 435 (C): CA 60.505 60.505 59.309 1.196 RESID 435 (C): CB 31.833 31.833 27.067 4.766 RESID 435 (C): H 8.341 8.341 8.318 0.023 RESID 436 (H): N 129.654 129.654 128.539 1.115 RESID 436 (H): HA 4.436 4.436 4.590 -0.154 RESID 436 (H): CA 58.775 58.775 57.008 1.768 RESID 436 (H): CB 32.431 32.431 29.826 2.605 RESID 436 (H): H 9.087 9.087 8.739 0.348 RESID 437 (I): N 121.647 121.647 116.377 5.270 RESID 437 (I): HA 4.122 4.122 4.450 -0.328 RESID 437 (I): CA 61.632 61.632 61.582 0.050 RESID 437 (I): CB 35.149 35.149 39.889 -4.740 RESID 437 (I): H 9.294 9.294 7.734 1.560 RESID 438 (C): N 118.756 118.756 118.966 -0.210 RESID 438 (C): HA 4.719 4.719 4.716 0.003 RESID 438 (C): CB 31.931 31.931 29.290 2.641 RESID 438 (C): H 8.503 8.503 7.966 0.537 RESID 439 (S): N 116.341 116.341 115.817 0.524 RESID 439 (S): HA 4.348 4.348 3.902 0.446 RESID 439 (S): CA 60.131 60.131 59.713 0.418 RESID 439 (S): CB 62.642 62.642 60.642 2.000 RESID 439 (S): H 7.561 7.561 8.181 -0.620 RESID 440 (S): N 113.455 113.455 112.975 0.480 RESID 440 (S): HA 4.777 4.777 4.485 0.292 RESID 440 (S): CA 58.703 58.703 58.431 0.272 RESID 440 (S): CB 65.681 65.681 63.630 2.051 RESID 440 (S): H 8.272 8.272 8.016 0.256 RESID 441 (Q): N 118.674 118.674 119.905 -1.231 RESID 441 (Q): HA 4.865 4.865 4.617 0.248 RESID 441 (Q): CA 52.802 52.802 52.954 -0.152 RESID 441 (Q): CB 30.560 30.560 28.886 1.674 RESID 441 (Q): H 7.355 7.355 7.940 -0.585 RESID 442 (P): HA 4.349 4.349 4.301 0.048 RESID 442 (P): CA 63.693 63.693 62.955 0.739 RESID 442 (P): CB 32.549 32.549 30.221 2.328 RESID 443 (G): N 110.126 110.126 108.477 1.649 RESID 443 (G): CA 46.097 46.097 44.649 1.448 RESID 443 (G): H 8.819 8.819 7.964 0.855 RESID 444 (P): HA 4.387 4.387 4.109 0.278 RESID 444 (P): CA 63.025 63.025 63.572 -0.547 RESID 444 (P): CB 32.737 32.737 31.770 0.967 RESID 445 (F): N 116.262 116.262 116.297 -0.035 RESID 445 (F): HA 4.962 4.962 5.244 -0.282 RESID 445 (F): CA 56.014 56.014 56.433 -0.419 RESID 445 (F): CB 40.028 40.028 43.062 -3.034 RESID 445 (F): H 8.066 8.066 7.790 0.276 RESID 446 (F): N 126.081 126.081 121.184 4.897 RESID 446 (F): HA 5.050 5.050 5.430 -0.380 RESID 446 (F): CA 56.775 56.775 56.806 -0.030 RESID 446 (F): CB 41.731 41.731 43.269 -1.538 RESID 446 (F): H 9.446 9.446 8.355 1.091 RESID 447 (C): N 128.746 128.746 123.135 5.611 RESID 447 (C): HA 4.874 4.874 5.089 -0.215 RESID 447 (C): CA 58.263 58.263 56.574 1.689 RESID 447 (C): CB 30.994 30.994 30.396 0.598 RESID 447 (C): H 7.729 7.729 7.880 -0.151 RESID 448 (R): N 125.530 125.530 124.633 0.897 RESID 448 (R): HA 4.080 4.080 4.616 -0.536 RESID 448 (R): CA 55.854 55.854 56.845 -0.991 RESID 448 (R): CB 31.200 31.200 30.713 0.487 RESID 448 (R): H 8.783 8.783 8.958 -0.175 RESID 449 (D): N 123.969 123.969 120.080 3.889 RESID 449 (D): HA 4.155 4.155 4.654 -0.499 RESID 449 (D): CA 56.118 56.118 53.732 2.386 RESID 449 (D): CB 43.634 43.634 41.802 1.832 RESID 449 (D): H 8.117 8.117 7.415 0.702 RESID 450 (Q): N 125.410 125.410 120.166 5.244 RESID 450 (Q): HA 3.832 3.832 4.087 -0.255 RESID 450 (Q): CA 59.127 59.127 57.648 1.479 RESID 450 (Q): CB 28.699 28.699 27.648 1.051 RESID 450 (Q): H 8.670 8.670 8.824 -0.154 RESID 451 (V): N 113.164 113.164 110.680 2.484 RESID 451 (V): HA 4.240 4.240 4.392 -0.152 RESID 451 (V): CA 63.199 63.199 60.873 2.326 RESID 451 (V): CB 31.439 31.439 31.664 -0.225 RESID 451 (V): H 8.591 8.591 7.638 0.953 RESID 452 (C): N 120.986 120.986 113.867 7.119 RESID 452 (C): HA 4.502 4.502 4.977 -0.475 RESID 452 (C): CA 60.474 60.474 57.302 3.172 RESID 452 (C): CB 31.715 31.715 27.264 4.451 RESID 452 (C): H 7.963 7.963 7.665 0.298 RESID 453 (F): N 129.406 129.406 123.659 5.747 RESID 453 (F): HA 4.121 4.121 4.586 -0.465 RESID 453 (F): CA 59.700 59.700 57.732 1.968 RESID 453 (F): CB 38.328 38.328 37.390 0.938 RESID 453 (F): H 7.880 7.880 8.709 -0.829 RESID 454 (K): N 113.628 113.628 118.943 -5.315 RESID 454 (K): HA 4.423 4.423 4.377 0.046 RESID 454 (K): CA 54.050 54.050 53.226 0.824 RESID 454 (K): CB 37.833 37.833 36.771 1.062 RESID 454 (K): H 6.384 6.384 7.633 -1.249 RESID 455 (Y): N 117.756 117.756 117.707 0.049 RESID 455 (Y): HA 5.111 5.111 4.789 0.322 RESID 455 (Y): CA 58.616 58.616 59.192 -0.576 RESID 455 (Y): CB 39.956 39.956 38.740 1.216 RESID 455 (Y): H 7.100 7.100 7.108 -0.008 RESID 456 (F): N 117.529 117.529 119.160 -1.631 RESID 456 (F): HA 6.342 6.342 5.073 1.269 RESID 456 (F): CA 57.017 57.017 56.452 0.565 RESID 456 (F): CB 45.138 45.138 44.044 1.094 RESID 456 (F): H 9.527 9.527 9.139 0.388 RESID 457 (C): N 119.575 119.575 117.089 2.486 RESID 457 (C): HA 5.435 5.435 5.322 0.113 RESID 457 (C): CA 58.044 58.044 56.527 1.517 RESID 457 (C): CB 32.277 32.277 30.994 1.283 RESID 457 (C): H 9.710 9.710 8.953 0.757 RESID 458 (R): N 120.479 120.479 119.290 1.189 RESID 458 (R): HA 3.750 3.750 3.700 0.050 RESID 458 (R): CA 60.863 60.863 59.452 1.411 RESID 458 (R): CB 30.407 30.407 29.816 0.591 RESID 458 (R): H 9.300 9.300 8.928 0.372 RESID 459 (S): N 114.502 114.502 114.566 -0.064 RESID 459 (S): HA 4.424 4.424 4.066 0.358 RESID 459 (S): CA 62.116 62.116 60.536 1.580 RESID 459 (S): CB 62.828 62.828 63.148 -0.320 RESID 459 (S): H 8.482 8.482 7.874 0.608 RESID 460 (C): N 126.957 126.957 117.902 9.055 RESID 460 (C): HA 4.402 4.402 4.105 0.297 RESID 460 (C): CA 65.041 65.041 58.235 6.806 RESID 460 (C): CB 30.694 30.694 26.194 4.500 RESID 460 (C): H 9.474 9.474 7.468 2.006 RESID 461 (W): N 121.032 121.032 123.512 -2.480 RESID 461 (W): HA 3.259 3.259 4.043 -0.784 RESID 461 (W): CA 62.794 62.794 60.615 2.179 RESID 461 (W): CB 27.672 27.672 28.826 -1.154 RESID 461 (W): H 9.553 9.553 8.339 1.214 RESID 462 (H): N 119.358 119.358 114.864 4.494 RESID 462 (H): HA 4.280 4.280 4.459 -0.179 RESID 462 (H): CA 59.828 59.828 59.065 0.763 RESID 462 (H): CB 30.330 30.330 29.198 1.132 RESID 462 (H): H 8.007 8.007 7.333 0.674 RESID 463 (W): N 121.005 121.005 116.279 4.726 RESID 463 (W): HA 4.179 4.179 4.631 -0.452 RESID 463 (W): CA 60.915 60.915 57.328 3.587 RESID 463 (W): CB 28.556 28.556 28.861 -0.305 RESID 463 (W): H 8.146 8.146 7.173 0.973 RESID 464 (R): N 117.937 117.937 114.905 3.032 RESID 464 (R): HA 3.160 3.160 4.118 -0.958 RESID 464 (R): CA 57.153 57.153 55.243 1.910 RESID 464 (R): CB 29.998 29.998 29.964 0.034 RESID 464 (R): H 8.136 8.136 7.142 0.994 RESID 465 (H): N 109.139 109.139 115.856 -6.717 RESID 465 (H): HA 3.729 3.729 4.641 -0.912 RESID 465 (H): CA 58.797 58.797 54.919 3.878 RESID 465 (H): CB 25.377 25.377 30.045 -4.668 RESID 465 (H): H 7.359 7.359 7.426 -0.067 RESID 466 (S): N 112.123 112.123 115.180 -3.057 RESID 466 (S): HA 4.273 4.273 4.232 0.041 RESID 466 (S): CA 58.999 58.999 60.201 -1.202 RESID 466 (S): CB 63.431 63.431 63.254 0.177 RESID 466 (S): H 6.897 6.897 7.882 -0.985 RESID 467 (M): N 121.282 121.282 118.044 3.238 RESID 467 (M): HA 4.133 4.133 4.767 -0.634 RESID 467 (M): CA 55.435 55.435 55.298 0.137 RESID 467 (M): CB 33.206 33.206 34.976 -1.770 RESID 467 (M): H 6.766 6.766 7.364 -0.598 RESID 468 (E): N 122.864 122.864 124.818 -1.954 RESID 468 (E): HA 3.754 3.754 4.136 -0.382 RESID 468 (E): CA 58.708 58.708 58.273 0.435 RESID 468 (E): CB 29.457 29.457 28.391 1.066 RESID 468 (E): H 8.455 8.455 8.945 -0.490 RESID 469 (G): N 112.643 112.643 107.425 5.218 RESID 469 (G): CA 45.398 45.398 45.825 -0.428 RESID 469 (G): H 8.893 8.893 8.143 0.750 RESID 470 (L): N 118.167 118.167 117.297 0.870 RESID 470 (L): HA 3.862 3.862 4.454 -0.592 RESID 470 (L): CA 54.284 54.284 53.415 0.869 RESID 470 (L): CB 42.923 42.923 42.158 0.765 RESID 470 (L): H 7.642 7.642 7.508 0.134 RESID 471 (R): N 115.958 115.958 119.176 -3.218 RESID 471 (R): HA 4.328 4.328 4.049 0.279 RESID 471 (R): CA 58.357 58.357 57.404 0.953 RESID 471 (R): CB 30.183 30.183 29.853 0.330 RESID 471 (R): H 7.256 7.256 7.299 -0.043 RESID 472 (H): N 113.710 113.710 112.404 1.306 RESID 472 (H): HA 4.635 4.635 4.662 -0.027 RESID 472 (H): CA 56.199 56.199 55.517 0.682 RESID 472 (H): CB 30.157 30.157 29.006 1.151 RESID 472 (H): H 8.410 8.410 8.073 0.337 RESID 473 (H): N 122.456 122.456 120.288 2.168 RESID 473 (H): HA 4.418 4.418 4.427 -0.009 RESID 473 (H): CA 55.485 55.485 56.486 -1.001 RESID 473 (H): CB 31.291 31.291 30.569 0.722 RESID 473 (H): H 6.899 6.899 7.178 -0.279 RESID 474 (S): N 117.590 117.590 115.989 1.601 RESID 474 (S): HA 5.065 5.065 4.966 0.099 RESID 474 (S): CA 55.164 55.164 55.719 -0.555 RESID 474 (S): CB 64.749 64.749 64.753 -0.004 RESID 474 (S): H 8.600 8.600 8.617 -0.017 RESID 475 (P): HA 4.258 4.258 4.404 -0.146 RESID 475 (P): CA 62.975 62.975 62.767 0.208 RESID 475 (P): CB 31.696 31.696 32.238 -0.542 RESID 476 (L): N 123.672 123.672 120.049 3.623 RESID 476 (L): CB 44.146 44.146 46.871 -2.725 RESID 476 (L): H 8.843 8.843 8.137 0.706 RESID 477 (M): N 122.428 122.428 119.328 3.100 RESID 477 (M): HA 4.918 4.918 4.951 -0.033 RESID 477 (M): CA 54.604 54.604 55.636 -1.032 RESID 477 (M): CB 34.225 34.225 33.358 0.867 RESID 477 (M): H 8.564 8.564 8.911 -0.347 RESID 478 (R): N 123.419 123.419 117.681 5.738 RESID 478 (R): CB 32.024 32.024 28.432 3.592 RESID 478 (R): H 8.825 8.825 8.506 0.319 RESID 481 (K): N 122.000 122.000 121.139 0.861 RESID 481 (K): H 8.284 8.284 8.537 -0.253 RESID 482 (N): N 119.466 119.466 119.419 0.047 RESID 482 (N): H 8.379 8.379 8.430 -0.051 RESID 483 (R): N 121.400 121.400 121.886 -0.486 RESID 483 (R): H 8.302 8.302 8.492 -0.190 RESID 485 (S): N 115.800 115.800 112.406 3.394 RESID 485 (S): H 8.112 8.112 8.410 -0.298 N HA C CA CB H RESID 428 (P): ----- 0.026 ----- 0.950 -0.459 ----- RESID 429 (Y): 0.108 0.042 ----- -1.253 0.219 -0.247 RESID 430 (L): 2.766 0.809 ----- -1.429 1.190 -0.210 RESID 431 (E): 2.932 ----- ----- ----- ----- 0.620 RESID 432 (D): ----- -0.555 ----- 2.200 -2.219 ----- RESID 433 (S): 1.256 0.425 ----- -1.196 1.799 -0.533 RESID 434 (L): 2.809 -0.020 ----- -1.415 0.863 0.689 RESID 435 (C): -2.207 -0.632 ----- 1.196 4.766 0.023 RESID 436 (H): 1.115 -0.154 ----- 1.768 2.605 0.348 RESID 437 (I): 5.270 -0.328 ----- 0.050 -4.740 1.560 RESID 438 (C): -0.210 0.003 ----- ----- 2.641 0.537 RESID 439 (S): 0.524 0.446 ----- 0.418 2.000 -0.620 RESID 440 (S): 0.480 0.292 ----- 0.272 2.051 0.256 RESID 441 (Q): -1.231 0.248 ----- -0.152 1.674 -0.585 RESID 442 (P): ----- 0.048 ----- 0.739 2.328 ----- RESID 443 (G): 1.649 ----- ----- 1.448 ----- 0.855 RESID 444 (P): ----- 0.278 ----- -0.547 0.967 ----- RESID 445 (F): -0.035 -0.282 ----- -0.419 -3.034 0.276 RESID 446 (F): 4.897 -0.380 ----- -0.030 -1.538 1.091 RESID 447 (C): 5.611 -0.215 ----- 1.689 0.598 -0.151 RESID 448 (R): 0.897 -0.536 ----- -0.991 0.487 -0.175 RESID 449 (D): 3.889 -0.499 ----- 2.386 1.832 0.702 RESID 450 (Q): 5.244 -0.255 ----- 1.479 1.051 -0.154 RESID 451 (V): 2.484 -0.152 ----- 2.326 -0.225 0.953 RESID 452 (C): 7.119 -0.475 ----- 3.172 4.451 0.298 RESID 453 (F): 5.747 -0.465 ----- 1.968 0.938 -0.829 RESID 454 (K): -5.315 0.046 ----- 0.824 1.062 -1.249 RESID 455 (Y): 0.049 0.322 ----- -0.576 1.216 -0.008 RESID 456 (F): -1.631 1.269 ----- 0.565 1.094 0.388 RESID 457 (C): 2.486 0.113 ----- 1.517 1.283 0.757 RESID 458 (R): 1.189 0.050 ----- 1.411 0.591 0.372 RESID 459 (S): -0.064 0.358 ----- 1.580 -0.320 0.608 RESID 460 (C): 9.055 0.297 ----- 6.806 4.500 2.006 RESID 461 (W): -2.480 -0.784 ----- 2.179 -1.154 1.214 RESID 462 (H): 4.494 -0.179 ----- 0.763 1.132 0.674 RESID 463 (W): 4.726 -0.452 ----- 3.587 -0.305 0.973 RESID 464 (R): 3.032 -0.958 ----- 1.910 0.034 0.994 RESID 465 (H): -6.717 -0.912 ----- 3.878 -4.668 -0.067 RESID 466 (S): -3.057 0.041 ----- -1.202 0.177 -0.985 RESID 467 (M): 3.238 -0.634 ----- 0.137 -1.770 -0.598 RESID 468 (E): -1.954 -0.382 ----- 0.435 1.066 -0.490 RESID 469 (G): 5.218 ----- ----- -0.428 ----- 0.750 RESID 470 (L): 0.870 -0.592 ----- 0.869 0.765 0.134 RESID 471 (R): -3.218 0.279 ----- 0.953 0.330 -0.043 RESID 472 (H): 1.306 -0.027 ----- 0.682 1.151 0.337 RESID 473 (H): 2.168 -0.009 ----- -1.001 0.722 -0.279 RESID 474 (S): 1.601 0.099 ----- -0.555 -0.004 -0.017 RESID 475 (P): ----- -0.146 ----- 0.208 -0.542 ----- RESID 476 (L): 3.623 ----- ----- ----- -2.725 0.706 RESID 477 (M): 3.100 -0.033 ----- -1.032 0.867 -0.347 RESID 478 (R): 5.738 ----- ----- ----- 3.592 0.319 RESID 481 (K): 0.861 ----- ----- ----- ----- -0.253 RESID 482 (N): 0.047 ----- ----- ----- ----- -0.051 RESID 483 (R): -0.486 ----- ----- ----- ----- -0.190 RESID 485 (S): 3.394 ----- ----- ----- ----- -0.298 DATA CS_STAT_INFO N RMS: 3.483 ppm Count: 51 Average Difference: -1.649 +/- 3.098 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 51 Average Difference: 0.118 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.769 ppm Count: 48 Average Difference: -0.777 +/- 1.606 ppm DATA CS_STAT_INFO CB RMS: 2.036 ppm Count: 49 Average Difference: -0.584 +/- 1.971 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 51 Average Difference: -0.200 +/- 0.649 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 126.185 -0.406 RESID 427 (D): HA 4.829 4.829 4.939 -0.110 RESID 427 (D): CA 52.150 52.150 52.869 -0.719 RESID 427 (D): CB 41.537 41.537 42.265 -0.728 RESID 427 (D): H 8.293 8.293 8.417 -0.124 RESID 428 (P): HA 4.229 4.229 4.376 -0.147 RESID 428 (P): CA 63.337 63.337 62.908 0.429 RESID 428 (P): CB 32.019 32.019 32.370 -0.351 RESID 429 (Y): N 119.152 119.152 118.473 0.679 RESID 429 (Y): HA 4.421 4.421 4.680 -0.259 RESID 429 (Y): CA 57.961 57.961 57.520 0.441 RESID 429 (Y): CB 37.968 37.968 39.794 -1.826 RESID 429 (Y): H 8.136 8.136 7.838 0.298 RESID 430 (L): N 122.733 122.733 122.364 0.369 RESID 430 (L): HA 4.205 4.205 4.693 -0.488 RESID 430 (L): CA 54.950 54.950 55.713 -0.763 RESID 430 (L): CB 42.474 42.474 42.424 0.050 RESID 430 (L): H 7.596 7.596 8.460 -0.864 RESID 431 (E): N 120.614 120.614 118.918 1.696 RESID 431 (E): H 8.157 8.157 7.777 0.380 RESID 432 (D): HA 4.387 4.387 4.903 -0.516 RESID 432 (D): CA 54.365 54.365 53.441 0.924 RESID 432 (D): CB 41.027 41.027 43.353 -2.326 RESID 433 (S): N 116.511 116.511 113.934 2.577 RESID 433 (S): HA 4.222 4.222 3.918 0.304 RESID 433 (S): CA 57.811 57.811 58.268 -0.457 RESID 433 (S): CB 64.342 64.342 63.241 1.101 RESID 433 (S): H 7.926 7.926 8.295 -0.369 RESID 434 (L): N 124.239 124.239 121.869 2.370 RESID 434 (L): HA 4.301 4.301 4.235 0.066 RESID 434 (L): CA 54.780 54.780 54.365 0.414 RESID 434 (L): CB 43.682 43.682 43.608 0.074 RESID 434 (L): H 8.161 8.161 7.343 0.818 RESID 435 (C): N 121.658 121.658 123.405 -1.747 RESID 435 (C): HA 3.767 3.767 4.384 -0.617 RESID 435 (C): CA 60.505 60.505 60.170 0.335 RESID 435 (C): CB 31.833 31.833 28.043 3.790 RESID 435 (C): H 8.341 8.341 8.147 0.194 RESID 436 (H): N 129.654 129.654 126.296 3.358 RESID 436 (H): HA 4.436 4.436 4.628 -0.192 RESID 436 (H): CA 58.775 58.775 57.711 1.064 RESID 436 (H): CB 32.431 32.431 30.425 2.006 RESID 436 (H): H 9.087 9.087 8.512 0.575 RESID 437 (I): N 121.647 121.647 118.980 2.667 RESID 437 (I): HA 4.122 4.122 4.223 -0.101 RESID 437 (I): CA 61.632 61.632 61.783 -0.151 RESID 437 (I): CB 35.149 35.149 39.671 -4.522 RESID 437 (I): H 9.294 9.294 8.074 1.220 RESID 438 (C): N 118.756 118.756 115.763 2.993 RESID 438 (C): HA 4.719 4.719 4.702 0.017 RESID 438 (C): CB 31.931 31.931 30.074 1.857 RESID 438 (C): H 8.503 8.503 7.906 0.597 RESID 439 (S): N 116.341 116.341 114.510 1.831 RESID 439 (S): HA 4.348 4.348 4.124 0.224 RESID 439 (S): CA 60.131 60.131 59.543 0.588 RESID 439 (S): CB 62.642 62.642 61.562 1.080 RESID 439 (S): H 7.561 7.561 8.349 -0.788 RESID 440 (S): N 113.455 113.455 114.367 -0.912 RESID 440 (S): HA 4.777 4.777 4.273 0.504 RESID 440 (S): CA 58.703 58.703 59.730 -1.028 RESID 440 (S): CB 65.681 65.681 63.722 1.959 RESID 440 (S): H 8.272 8.272 8.341 -0.069 RESID 441 (Q): N 118.674 118.674 116.684 1.990 RESID 441 (Q): HA 4.865 4.865 4.767 0.098 RESID 441 (Q): CA 52.802 52.802 52.688 0.114 RESID 441 (Q): CB 30.560 30.560 29.364 1.196 RESID 441 (Q): H 7.355 7.355 7.473 -0.118 RESID 442 (P): HA 4.349 4.349 4.436 -0.087 RESID 442 (P): CA 63.693 63.693 62.911 0.782 RESID 442 (P): CB 32.549 32.549 31.063 1.486 RESID 443 (G): N 110.126 110.126 112.094 -1.968 RESID 443 (G): CA 46.097 46.097 43.737 2.360 RESID 443 (G): H 8.819 8.819 7.962 0.857 RESID 444 (P): HA 4.387 4.387 4.251 0.136 RESID 444 (P): CA 63.025 63.025 63.469 -0.444 RESID 444 (P): CB 32.737 32.737 31.789 0.948 RESID 445 (F): N 116.262 116.262 116.859 -0.597 RESID 445 (F): HA 4.962 4.962 5.376 -0.414 RESID 445 (F): CA 56.014 56.014 55.996 0.018 RESID 445 (F): CB 40.028 40.028 42.648 -2.620 RESID 445 (F): H 8.066 8.066 7.635 0.431 RESID 446 (F): N 126.081 126.081 121.183 4.898 RESID 446 (F): HA 5.050 5.050 5.427 -0.377 RESID 446 (F): CA 56.775 56.775 56.473 0.302 RESID 446 (F): CB 41.731 41.731 43.377 -1.646 RESID 446 (F): H 9.446 9.446 8.412 1.034 RESID 447 (C): N 128.746 128.746 124.361 4.385 RESID 447 (C): HA 4.874 4.874 4.966 -0.092 RESID 447 (C): CA 58.263 58.263 57.451 0.812 RESID 447 (C): CB 30.994 30.994 30.072 0.922 RESID 447 (C): H 7.729 7.729 7.543 0.186 RESID 448 (R): N 125.530 125.530 127.597 -2.067 RESID 448 (R): HA 4.080 4.080 4.678 -0.598 RESID 448 (R): CA 55.854 55.854 55.667 0.187 RESID 448 (R): CB 31.200 31.200 30.423 0.777 RESID 448 (R): H 8.783 8.783 8.553 0.230 RESID 449 (D): N 123.969 123.969 122.603 1.366 RESID 449 (D): HA 4.155 4.155 4.778 -0.623 RESID 449 (D): CA 56.118 56.118 53.215 2.903 RESID 449 (D): CB 43.634 43.634 43.361 0.273 RESID 449 (D): H 8.117 8.117 7.760 0.357 RESID 450 (Q): N 125.410 125.410 119.527 5.883 RESID 450 (Q): HA 3.832 3.832 4.253 -0.421 RESID 450 (Q): CA 59.127 59.127 57.954 1.173 RESID 450 (Q): CB 28.699 28.699 28.641 0.058 RESID 450 (Q): H 8.670 8.670 8.774 -0.104 RESID 451 (V): N 113.164 113.164 113.275 -0.111 RESID 451 (V): HA 4.240 4.240 4.281 -0.041 RESID 451 (V): CA 63.199 63.199 62.799 0.400 RESID 451 (V): CB 31.439 31.439 33.109 -1.670 RESID 451 (V): H 8.591 8.591 7.815 0.776 RESID 452 (C): N 120.986 120.986 117.612 3.374 RESID 452 (C): HA 4.502 4.502 4.567 -0.065 RESID 452 (C): CA 60.474 60.474 59.863 0.611 RESID 452 (C): CB 31.715 31.715 28.068 3.647 RESID 452 (C): H 7.963 7.963 7.310 0.653 RESID 453 (F): N 129.406 129.406 119.405 10.001 RESID 453 (F): HA 4.121 4.121 3.962 0.159 RESID 453 (F): CA 59.700 59.700 59.001 0.699 RESID 453 (F): CB 38.328 38.328 37.516 0.812 RESID 453 (F): H 7.880 7.880 7.987 -0.107 RESID 454 (K): N 113.628 113.628 115.814 -2.186 RESID 454 (K): HA 4.423 4.423 4.188 0.235 RESID 454 (K): CA 54.050 54.050 53.120 0.930 RESID 454 (K): CB 37.833 37.833 35.970 1.863 RESID 454 (K): H 6.384 6.384 6.877 -0.493 RESID 455 (Y): N 117.756 117.756 117.259 0.497 RESID 455 (Y): HA 5.111 5.111 5.036 0.075 RESID 455 (Y): CA 58.616 58.616 58.571 0.045 RESID 455 (Y): CB 39.956 39.956 39.727 0.230 RESID 455 (Y): H 7.100 7.100 8.502 -1.402 RESID 456 (F): N 117.529 117.529 116.901 0.628 RESID 456 (F): HA 6.342 6.342 5.181 1.161 RESID 456 (F): CA 57.017 57.017 56.707 0.310 RESID 456 (F): CB 45.138 45.138 44.187 0.952 RESID 456 (F): H 9.527 9.527 9.027 0.500 RESID 457 (C): N 119.575 119.575 116.627 2.948 RESID 457 (C): HA 5.435 5.435 5.186 0.249 RESID 457 (C): CA 58.044 58.044 56.155 1.889 RESID 457 (C): CB 32.277 32.277 31.299 0.978 RESID 457 (C): H 9.710 9.710 8.736 0.974 RESID 458 (R): N 120.479 120.479 122.123 -1.644 RESID 458 (R): HA 3.750 3.750 3.820 -0.070 RESID 458 (R): CA 60.863 60.863 59.348 1.515 RESID 458 (R): CB 30.407 30.407 29.998 0.409 RESID 458 (R): H 9.300 9.300 9.026 0.274 RESID 459 (S): N 114.502 114.502 113.196 1.306 RESID 459 (S): HA 4.424 4.424 4.034 0.390 RESID 459 (S): CA 62.116 62.116 61.016 1.100 RESID 459 (S): CB 62.828 62.828 62.853 -0.025 RESID 459 (S): H 8.482 8.482 8.290 0.192 RESID 460 (C): N 126.957 126.957 116.726 10.231 RESID 460 (C): HA 4.402 4.402 3.889 0.513 RESID 460 (C): CA 65.041 65.041 58.093 6.948 RESID 460 (C): CB 30.694 30.694 26.321 4.373 RESID 460 (C): H 9.474 9.474 7.413 2.061 RESID 461 (W): N 121.032 121.032 123.848 -2.816 RESID 461 (W): HA 3.259 3.259 4.060 -0.801 RESID 461 (W): CA 62.794 62.794 60.801 1.993 RESID 461 (W): CB 27.672 27.672 28.901 -1.229 RESID 461 (W): H 9.553 9.553 8.454 1.099 RESID 462 (H): N 119.358 119.358 115.578 3.780 RESID 462 (H): HA 4.280 4.280 4.579 -0.299 RESID 462 (H): CA 59.828 59.828 58.691 1.137 RESID 462 (H): CB 30.330 30.330 29.218 1.112 RESID 462 (H): H 8.007 8.007 7.452 0.555 RESID 463 (W): N 121.005 121.005 117.719 3.286 RESID 463 (W): HA 4.179 4.179 4.661 -0.482 RESID 463 (W): CA 60.915 60.915 58.122 2.793 RESID 463 (W): CB 28.556 28.556 28.562 -0.006 RESID 463 (W): H 8.146 8.146 7.444 0.702 RESID 464 (R): N 117.937 117.937 114.975 2.962 RESID 464 (R): HA 3.160 3.160 4.258 -1.098 RESID 464 (R): CA 57.153 57.153 55.411 1.742 RESID 464 (R): CB 29.998 29.998 30.101 -0.103 RESID 464 (R): H 8.136 8.136 7.259 0.877 RESID 465 (H): N 109.139 109.139 115.629 -6.490 RESID 465 (H): HA 3.729 3.729 4.639 -0.910 RESID 465 (H): CA 58.797 58.797 55.417 3.380 RESID 465 (H): CB 25.377 25.377 30.720 -5.343 RESID 465 (H): H 7.359 7.359 7.571 -0.212 RESID 466 (S): N 112.123 112.123 115.964 -3.841 RESID 466 (S): HA 4.273 4.273 4.293 -0.020 RESID 466 (S): CA 58.999 58.999 60.400 -1.401 RESID 466 (S): CB 63.431 63.431 63.645 -0.214 RESID 466 (S): H 6.897 6.897 7.810 -0.913 RESID 467 (M): N 121.282 121.282 118.445 2.837 RESID 467 (M): HA 4.133 4.133 4.612 -0.479 RESID 467 (M): CA 55.435 55.435 56.056 -0.621 RESID 467 (M): CB 33.206 33.206 33.894 -0.688 RESID 467 (M): H 6.766 6.766 7.582 -0.816 RESID 468 (E): N 122.864 122.864 124.186 -1.322 RESID 468 (E): HA 3.754 3.754 4.085 -0.331 RESID 468 (E): CA 58.708 58.708 58.658 0.050 RESID 468 (E): CB 29.457 29.457 29.273 0.183 RESID 468 (E): H 8.455 8.455 8.978 -0.523 RESID 469 (G): N 112.643 112.643 106.698 5.945 RESID 469 (G): CA 45.398 45.398 45.910 -0.512 RESID 469 (G): H 8.893 8.893 8.120 0.773 RESID 470 (L): N 118.167 118.167 118.112 0.055 RESID 470 (L): HA 3.862 3.862 4.423 -0.561 RESID 470 (L): CA 54.284 54.284 53.239 1.045 RESID 470 (L): CB 42.923 42.923 41.807 1.116 RESID 470 (L): H 7.642 7.642 7.436 0.206 RESID 471 (R): N 115.958 115.958 119.134 -3.176 RESID 471 (R): HA 4.328 4.328 4.096 0.232 RESID 471 (R): CA 58.357 58.357 58.090 0.267 RESID 471 (R): CB 30.183 30.183 30.077 0.106 RESID 471 (R): H 7.256 7.256 7.412 -0.156 RESID 472 (H): N 113.710 113.710 114.468 -0.758 RESID 472 (H): HA 4.635 4.635 4.658 -0.023 RESID 472 (H): CA 56.199 56.199 55.643 0.556 RESID 472 (H): CB 30.157 30.157 28.803 1.354 RESID 472 (H): H 8.410 8.410 7.849 0.561 RESID 473 (H): N 122.456 122.456 120.515 1.941 RESID 473 (H): HA 4.418 4.418 4.415 0.003 RESID 473 (H): CA 55.485 55.485 55.967 -0.482 RESID 473 (H): CB 31.291 31.291 30.381 0.910 RESID 473 (H): H 6.899 6.899 7.275 -0.376 RESID 474 (S): N 117.590 117.590 115.549 2.041 RESID 474 (S): HA 5.065 5.065 4.847 0.218 RESID 474 (S): CA 55.164 55.164 55.462 -0.298 RESID 474 (S): CB 64.749 64.749 65.140 -0.391 RESID 474 (S): H 8.600 8.600 8.239 0.361 RESID 475 (P): HA 4.258 4.258 4.304 -0.046 RESID 475 (P): CA 62.975 62.975 62.763 0.212 RESID 475 (P): CB 31.696 31.696 31.858 -0.162 RESID 476 (L): N 123.672 123.672 122.262 1.410 RESID 476 (L): CB 44.146 44.146 45.923 -1.778 RESID 476 (L): H 8.843 8.843 8.322 0.521 RESID 477 (M): N 122.428 122.428 121.378 1.050 RESID 477 (M): HA 4.918 4.918 5.024 -0.106 RESID 477 (M): CA 54.604 54.604 54.032 0.572 RESID 477 (M): CB 34.225 34.225 34.159 0.066 RESID 477 (M): H 8.564 8.564 8.325 0.239 RESID 478 (R): N 123.419 123.419 123.131 0.288 RESID 478 (R): CB 32.024 32.024 30.554 1.470 RESID 478 (R): H 8.825 8.825 8.597 0.228 RESID 481 (K): N 122.000 122.000 120.428 1.572 RESID 481 (K): H 8.284 8.284 8.325 -0.041 RESID 482 (N): N 119.466 119.466 120.072 -0.606 RESID 482 (N): H 8.379 8.379 8.473 -0.094 RESID 483 (R): N 121.400 121.400 119.035 2.365 RESID 483 (R): H 8.302 8.302 8.244 0.058 RESID 485 (S): N 115.800 115.800 116.849 -1.049 RESID 485 (S): H 8.112 8.112 8.371 -0.259 N HA C CA CB H RESID 428 (P): ----- -0.147 ----- 0.429 -0.351 ----- RESID 429 (Y): 0.679 -0.259 ----- 0.441 -1.826 0.298 RESID 430 (L): 0.369 -0.488 ----- -0.763 0.050 -0.864 RESID 431 (E): 1.696 ----- ----- ----- ----- 0.380 RESID 432 (D): ----- -0.516 ----- 0.924 -2.326 ----- RESID 433 (S): 2.577 0.304 ----- -0.457 1.101 -0.369 RESID 434 (L): 2.370 0.066 ----- 0.414 0.074 0.818 RESID 435 (C): -1.747 -0.617 ----- 0.335 3.790 0.194 RESID 436 (H): 3.358 -0.192 ----- 1.064 2.006 0.575 RESID 437 (I): 2.667 -0.101 ----- -0.151 -4.522 1.220 RESID 438 (C): 2.993 0.017 ----- ----- 1.857 0.597 RESID 439 (S): 1.831 0.224 ----- 0.588 1.080 -0.788 RESID 440 (S): -0.912 0.504 ----- -1.028 1.959 -0.069 RESID 441 (Q): 1.990 0.098 ----- 0.114 1.196 -0.118 RESID 442 (P): ----- -0.087 ----- 0.782 1.486 ----- RESID 443 (G): -1.968 ----- ----- 2.360 ----- 0.857 RESID 444 (P): ----- 0.136 ----- -0.444 0.948 ----- RESID 445 (F): -0.597 -0.414 ----- 0.018 -2.620 0.431 RESID 446 (F): 4.898 -0.377 ----- 0.302 -1.646 1.034 RESID 447 (C): 4.385 -0.092 ----- 0.812 0.922 0.186 RESID 448 (R): -2.067 -0.598 ----- 0.187 0.777 0.230 RESID 449 (D): 1.366 -0.623 ----- 2.903 0.273 0.357 RESID 450 (Q): 5.883 -0.421 ----- 1.173 0.058 -0.104 RESID 451 (V): -0.111 -0.041 ----- 0.400 -1.670 0.776 RESID 452 (C): 3.374 -0.065 ----- 0.611 3.647 0.653 RESID 453 (F): 10.001 0.159 ----- 0.699 0.812 -0.107 RESID 454 (K): -2.186 0.235 ----- 0.930 1.863 -0.493 RESID 455 (Y): 0.497 0.075 ----- 0.045 0.230 -1.402 RESID 456 (F): 0.628 1.161 ----- 0.310 0.952 0.500 RESID 457 (C): 2.948 0.249 ----- 1.889 0.978 0.974 RESID 458 (R): -1.644 -0.070 ----- 1.515 0.409 0.274 RESID 459 (S): 1.306 0.390 ----- 1.100 -0.025 0.192 RESID 460 (C): 10.231 0.513 ----- 6.948 4.373 2.061 RESID 461 (W): -2.816 -0.801 ----- 1.993 -1.229 1.099 RESID 462 (H): 3.780 -0.299 ----- 1.137 1.112 0.555 RESID 463 (W): 3.286 -0.482 ----- 2.793 -0.006 0.702 RESID 464 (R): 2.962 -1.098 ----- 1.742 -0.103 0.877 RESID 465 (H): -6.490 -0.910 ----- 3.380 -5.343 -0.212 RESID 466 (S): -3.841 -0.020 ----- -1.401 -0.214 -0.913 RESID 467 (M): 2.837 -0.479 ----- -0.621 -0.688 -0.816 RESID 468 (E): -1.322 -0.331 ----- 0.050 0.183 -0.523 RESID 469 (G): 5.945 ----- ----- -0.512 ----- 0.773 RESID 470 (L): 0.055 -0.561 ----- 1.045 1.116 0.206 RESID 471 (R): -3.176 0.232 ----- 0.267 0.106 -0.156 RESID 472 (H): -0.758 -0.023 ----- 0.556 1.354 0.561 RESID 473 (H): 1.941 0.003 ----- -0.482 0.910 -0.376 RESID 474 (S): 2.041 0.218 ----- -0.298 -0.391 0.361 RESID 475 (P): ----- -0.046 ----- 0.212 -0.162 ----- RESID 476 (L): 1.410 ----- ----- ----- -1.778 0.521 RESID 477 (M): 1.050 -0.106 ----- 0.572 0.066 0.239 RESID 478 (R): 0.288 ----- ----- ----- 1.470 0.228 RESID 481 (K): 1.572 ----- ----- ----- ----- -0.041 RESID 482 (N): -0.606 ----- ----- ----- ----- -0.094 RESID 483 (R): 2.365 ----- ----- ----- ----- 0.058 RESID 485 (S): -1.049 ----- ----- ----- ----- -0.259 DATA CS_STAT_INFO N RMS: 3.291 ppm Count: 51 Average Difference: -1.253 +/- 3.074 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 51 Average Difference: 0.146 +/- 0.452 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.528 ppm Count: 48 Average Difference: -0.712 +/- 1.366 ppm DATA CS_STAT_INFO CB RMS: 1.786 ppm Count: 49 Average Difference: -0.235 +/- 1.788 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 51 Average Difference: -0.215 +/- 0.627 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 126.865 -1.086 RESID 427 (D): HA 4.829 4.829 4.769 0.060 RESID 427 (D): CA 52.150 52.150 53.316 -1.166 RESID 427 (D): CB 41.537 41.537 41.079 0.458 RESID 427 (D): H 8.293 8.293 8.398 -0.105 RESID 428 (P): HA 4.229 4.229 4.325 -0.096 RESID 428 (P): CA 63.337 63.337 62.706 0.631 RESID 428 (P): CB 32.019 32.019 32.279 -0.260 RESID 429 (Y): N 119.152 119.152 117.247 1.905 RESID 429 (Y): HA 4.421 4.421 4.659 -0.238 RESID 429 (Y): CA 57.961 57.961 57.535 0.425 RESID 429 (Y): CB 37.968 37.968 39.028 -1.060 RESID 429 (Y): H 8.136 8.136 8.236 -0.100 RESID 430 (L): N 122.733 122.733 122.302 0.431 RESID 430 (L): HA 4.205 4.205 4.441 -0.236 RESID 430 (L): CA 54.950 54.950 55.403 -0.453 RESID 430 (L): CB 42.474 42.474 43.208 -0.734 RESID 430 (L): H 7.596 7.596 7.842 -0.246 RESID 431 (E): N 120.614 120.614 119.443 1.171 RESID 431 (E): H 8.157 8.157 8.098 0.059 RESID 432 (D): HA 4.387 4.387 4.428 -0.041 RESID 432 (D): CA 54.365 54.365 55.218 -0.853 RESID 432 (D): CB 41.027 41.027 40.855 0.172 RESID 433 (S): N 116.511 116.511 112.394 4.117 RESID 433 (S): HA 4.222 4.222 3.994 0.228 RESID 433 (S): CA 57.811 57.811 57.410 0.402 RESID 433 (S): CB 64.342 64.342 61.733 2.608 RESID 433 (S): H 7.926 7.926 7.600 0.326 RESID 434 (L): N 124.239 124.239 123.232 1.007 RESID 434 (L): HA 4.301 4.301 4.162 0.139 RESID 434 (L): CA 54.780 54.780 56.060 -1.280 RESID 434 (L): CB 43.682 43.682 42.672 1.010 RESID 434 (L): H 8.161 8.161 7.147 1.014 RESID 435 (C): N 121.658 121.658 124.061 -2.403 RESID 435 (C): HA 3.767 3.767 4.365 -0.598 RESID 435 (C): CA 60.505 60.505 59.594 0.911 RESID 435 (C): CB 31.833 31.833 27.722 4.111 RESID 435 (C): H 8.341 8.341 8.207 0.134 RESID 436 (H): N 129.654 129.654 128.473 1.181 RESID 436 (H): HA 4.436 4.436 4.544 -0.108 RESID 436 (H): CA 58.775 58.775 58.139 0.636 RESID 436 (H): CB 32.431 32.431 29.358 3.073 RESID 436 (H): H 9.087 9.087 8.832 0.255 RESID 437 (I): N 121.647 121.647 116.383 5.264 RESID 437 (I): HA 4.122 4.122 4.412 -0.290 RESID 437 (I): CA 61.632 61.632 61.654 -0.022 RESID 437 (I): CB 35.149 35.149 39.604 -4.455 RESID 437 (I): H 9.294 9.294 7.667 1.627 RESID 438 (C): N 118.756 118.756 118.243 0.513 RESID 438 (C): HA 4.719 4.719 4.808 -0.089 RESID 438 (C): CB 31.931 31.931 29.749 2.182 RESID 438 (C): H 8.503 8.503 7.910 0.593 RESID 439 (S): N 116.341 116.341 117.077 -0.736 RESID 439 (S): HA 4.348 4.348 4.090 0.258 RESID 439 (S): CA 60.131 60.131 59.624 0.507 RESID 439 (S): CB 62.642 62.642 61.660 0.982 RESID 439 (S): H 7.561 7.561 8.366 -0.805 RESID 440 (S): N 113.455 113.455 113.952 -0.497 RESID 440 (S): HA 4.777 4.777 4.586 0.191 RESID 440 (S): CA 58.703 58.703 59.056 -0.353 RESID 440 (S): CB 65.681 65.681 63.998 1.683 RESID 440 (S): H 8.272 8.272 8.243 0.029 RESID 441 (Q): N 118.674 118.674 117.775 0.899 RESID 441 (Q): HA 4.865 4.865 4.721 0.144 RESID 441 (Q): CA 52.802 52.802 52.882 -0.080 RESID 441 (Q): CB 30.560 30.560 28.721 1.839 RESID 441 (Q): H 7.355 7.355 7.716 -0.361 RESID 442 (P): HA 4.349 4.349 4.290 0.059 RESID 442 (P): CA 63.693 63.693 63.356 0.337 RESID 442 (P): CB 32.549 32.549 31.001 1.548 RESID 443 (G): N 110.126 110.126 112.990 -2.864 RESID 443 (G): CA 46.097 46.097 43.879 2.219 RESID 443 (G): H 8.819 8.819 7.998 0.821 RESID 444 (P): HA 4.387 4.387 4.223 0.164 RESID 444 (P): CA 63.025 63.025 63.601 -0.576 RESID 444 (P): CB 32.737 32.737 31.729 1.008 RESID 445 (F): N 116.262 116.262 118.098 -1.836 RESID 445 (F): HA 4.962 4.962 5.238 -0.276 RESID 445 (F): CA 56.014 56.014 56.349 -0.335 RESID 445 (F): CB 40.028 40.028 42.870 -2.842 RESID 445 (F): H 8.066 8.066 7.971 0.095 RESID 446 (F): N 126.081 126.081 121.113 4.968 RESID 446 (F): HA 5.050 5.050 5.454 -0.404 RESID 446 (F): CA 56.775 56.775 56.873 -0.097 RESID 446 (F): CB 41.731 41.731 43.022 -1.291 RESID 446 (F): H 9.446 9.446 8.344 1.102 RESID 447 (C): N 128.746 128.746 122.000 6.746 RESID 447 (C): HA 4.874 4.874 4.897 -0.023 RESID 447 (C): CA 58.263 58.263 57.411 0.852 RESID 447 (C): CB 30.994 30.994 30.406 0.588 RESID 447 (C): H 7.729 7.729 7.997 -0.268 RESID 448 (R): N 125.530 125.530 121.855 3.675 RESID 448 (R): HA 4.080 4.080 4.529 -0.449 RESID 448 (R): CA 55.854 55.854 57.808 -1.954 RESID 448 (R): CB 31.200 31.200 30.693 0.507 RESID 448 (R): H 8.783 8.783 9.034 -0.251 RESID 449 (D): N 123.969 123.969 119.365 4.604 RESID 449 (D): HA 4.155 4.155 4.627 -0.472 RESID 449 (D): CA 56.118 56.118 54.133 1.984 RESID 449 (D): CB 43.634 43.634 41.067 2.567 RESID 449 (D): H 8.117 8.117 7.607 0.510 RESID 450 (Q): N 125.410 125.410 121.475 3.935 RESID 450 (Q): HA 3.832 3.832 4.084 -0.252 RESID 450 (Q): CA 59.127 59.127 58.112 1.015 RESID 450 (Q): CB 28.699 28.699 28.845 -0.146 RESID 450 (Q): H 8.670 8.670 8.658 0.012 RESID 451 (V): N 113.164 113.164 114.033 -0.869 RESID 451 (V): HA 4.240 4.240 4.125 0.115 RESID 451 (V): CA 63.199 63.199 63.178 0.021 RESID 451 (V): CB 31.439 31.439 31.555 -0.116 RESID 451 (V): H 8.591 8.591 7.926 0.665 RESID 452 (C): N 120.986 120.986 115.445 5.541 RESID 452 (C): HA 4.502 4.502 4.937 -0.435 RESID 452 (C): CA 60.474 60.474 56.115 4.359 RESID 452 (C): CB 31.715 31.715 27.314 4.401 RESID 452 (C): H 7.963 7.963 7.407 0.556 RESID 453 (F): N 129.406 129.406 124.492 4.914 RESID 453 (F): HA 4.121 4.121 4.494 -0.373 RESID 453 (F): CA 59.700 59.700 57.724 1.976 RESID 453 (F): CB 38.328 38.328 37.347 0.981 RESID 453 (F): H 7.880 7.880 8.652 -0.772 RESID 454 (K): N 113.628 113.628 118.657 -5.029 RESID 454 (K): HA 4.423 4.423 4.339 0.084 RESID 454 (K): CA 54.050 54.050 53.792 0.258 RESID 454 (K): CB 37.833 37.833 36.431 1.402 RESID 454 (K): H 6.384 6.384 7.660 -1.276 RESID 455 (Y): N 117.756 117.756 117.688 0.068 RESID 455 (Y): HA 5.111 5.111 5.296 -0.185 RESID 455 (Y): CA 58.616 58.616 58.942 -0.326 RESID 455 (Y): CB 39.956 39.956 39.991 -0.035 RESID 455 (Y): H 7.100 7.100 8.155 -1.055 RESID 456 (F): N 117.529 117.529 117.805 -0.276 RESID 456 (F): HA 6.342 6.342 5.221 1.121 RESID 456 (F): CA 57.017 57.017 56.796 0.221 RESID 456 (F): CB 45.138 45.138 44.296 0.842 RESID 456 (F): H 9.527 9.527 9.325 0.202 RESID 457 (C): N 119.575 119.575 117.624 1.951 RESID 457 (C): HA 5.435 5.435 5.196 0.239 RESID 457 (C): CA 58.044 58.044 55.996 2.048 RESID 457 (C): CB 32.277 32.277 31.512 0.765 RESID 457 (C): H 9.710 9.710 9.015 0.695 RESID 458 (R): N 120.479 120.479 121.927 -1.448 RESID 458 (R): HA 3.750 3.750 3.848 -0.098 RESID 458 (R): CA 60.863 60.863 60.434 0.429 RESID 458 (R): CB 30.407 30.407 30.247 0.160 RESID 458 (R): H 9.300 9.300 9.013 0.287 RESID 459 (S): N 114.502 114.502 113.889 0.613 RESID 459 (S): HA 4.424 4.424 4.002 0.422 RESID 459 (S): CA 62.116 62.116 61.421 0.695 RESID 459 (S): CB 62.828 62.828 62.864 -0.036 RESID 459 (S): H 8.482 8.482 8.458 0.024 RESID 460 (C): N 126.957 126.957 116.286 10.671 RESID 460 (C): HA 4.402 4.402 4.365 0.037 RESID 460 (C): CA 65.041 65.041 58.324 6.717 RESID 460 (C): CB 30.694 30.694 27.063 3.631 RESID 460 (C): H 9.474 9.474 7.546 1.928 RESID 461 (W): N 121.032 121.032 124.082 -3.050 RESID 461 (W): HA 3.259 3.259 4.035 -0.776 RESID 461 (W): CA 62.794 62.794 60.999 1.794 RESID 461 (W): CB 27.672 27.672 29.033 -1.361 RESID 461 (W): H 9.553 9.553 8.695 0.858 RESID 462 (H): N 119.358 119.358 115.572 3.786 RESID 462 (H): HA 4.280 4.280 4.448 -0.168 RESID 462 (H): CA 59.828 59.828 59.349 0.479 RESID 462 (H): CB 30.330 30.330 29.469 0.861 RESID 462 (H): H 8.007 8.007 7.392 0.615 RESID 463 (W): N 121.005 121.005 118.418 2.587 RESID 463 (W): HA 4.179 4.179 4.597 -0.418 RESID 463 (W): CA 60.915 60.915 58.696 2.219 RESID 463 (W): CB 28.556 28.556 28.515 0.041 RESID 463 (W): H 8.146 8.146 7.466 0.680 RESID 464 (R): N 117.937 117.937 114.722 3.215 RESID 464 (R): HA 3.160 3.160 4.180 -1.020 RESID 464 (R): CA 57.153 57.153 55.380 1.772 RESID 464 (R): CB 29.998 29.998 30.226 -0.228 RESID 464 (R): H 8.136 8.136 7.182 0.954 RESID 465 (H): N 109.139 109.139 115.683 -6.544 RESID 465 (H): HA 3.729 3.729 4.498 -0.769 RESID 465 (H): CA 58.797 58.797 55.507 3.291 RESID 465 (H): CB 25.377 25.377 30.715 -5.338 RESID 465 (H): H 7.359 7.359 7.506 -0.147 RESID 466 (S): N 112.123 112.123 116.624 -4.501 RESID 466 (S): HA 4.273 4.273 4.314 -0.041 RESID 466 (S): CA 58.999 58.999 59.868 -0.869 RESID 466 (S): CB 63.431 63.431 63.311 0.120 RESID 466 (S): H 6.897 6.897 7.958 -1.061 RESID 467 (M): N 121.282 121.282 118.573 2.709 RESID 467 (M): HA 4.133 4.133 4.591 -0.458 RESID 467 (M): CA 55.435 55.435 56.014 -0.579 RESID 467 (M): CB 33.206 33.206 33.978 -0.772 RESID 467 (M): H 6.766 6.766 7.851 -1.085 RESID 468 (E): N 122.864 122.864 122.023 0.841 RESID 468 (E): HA 3.754 3.754 4.160 -0.406 RESID 468 (E): CA 58.708 58.708 58.443 0.265 RESID 468 (E): CB 29.457 29.457 28.474 0.983 RESID 468 (E): H 8.455 8.455 8.937 -0.482 RESID 469 (G): N 112.643 112.643 107.442 5.201 RESID 469 (G): CA 45.398 45.398 45.650 -0.252 RESID 469 (G): H 8.893 8.893 8.000 0.893 RESID 470 (L): N 118.167 118.167 118.219 -0.052 RESID 470 (L): HA 3.862 3.862 4.455 -0.593 RESID 470 (L): CA 54.284 54.284 53.230 1.054 RESID 470 (L): CB 42.923 42.923 41.769 1.154 RESID 470 (L): H 7.642 7.642 7.256 0.386 RESID 471 (R): N 115.958 115.958 118.534 -2.576 RESID 471 (R): HA 4.328 4.328 4.072 0.256 RESID 471 (R): CA 58.357 58.357 57.488 0.869 RESID 471 (R): CB 30.183 30.183 29.729 0.454 RESID 471 (R): H 7.256 7.256 7.872 -0.616 RESID 472 (H): N 113.710 113.710 112.473 1.237 RESID 472 (H): HA 4.635 4.635 4.671 -0.036 RESID 472 (H): CA 56.199 56.199 55.429 0.770 RESID 472 (H): CB 30.157 30.157 29.250 0.907 RESID 472 (H): H 8.410 8.410 8.048 0.362 RESID 473 (H): N 122.456 122.456 120.295 2.161 RESID 473 (H): HA 4.418 4.418 4.420 -0.002 RESID 473 (H): CA 55.485 55.485 56.187 -0.702 RESID 473 (H): CB 31.291 31.291 30.427 0.864 RESID 473 (H): H 6.899 6.899 7.068 -0.169 RESID 474 (S): N 117.590 117.590 116.973 0.617 RESID 474 (S): HA 5.065 5.065 4.940 0.125 RESID 474 (S): CA 55.164 55.164 54.813 0.351 RESID 474 (S): CB 64.749 64.749 64.572 0.177 RESID 474 (S): H 8.600 8.600 8.687 -0.087 RESID 475 (P): HA 4.258 4.258 4.558 -0.300 RESID 475 (P): CA 62.975 62.975 62.778 0.197 RESID 475 (P): CB 31.696 31.696 32.338 -0.642 RESID 476 (L): N 123.672 123.672 121.723 1.949 RESID 476 (L): CB 44.146 44.146 46.064 -1.918 RESID 476 (L): H 8.843 8.843 8.241 0.602 RESID 477 (M): N 122.428 122.428 121.136 1.292 RESID 477 (M): HA 4.918 4.918 4.935 -0.017 RESID 477 (M): CA 54.604 54.604 54.828 -0.224 RESID 477 (M): CB 34.225 34.225 35.517 -1.292 RESID 477 (M): H 8.564 8.564 8.592 -0.028 RESID 478 (R): N 123.419 123.419 119.582 3.837 RESID 478 (R): CB 32.024 32.024 30.483 1.541 RESID 478 (R): H 8.825 8.825 8.579 0.246 RESID 481 (K): N 122.000 122.000 119.967 2.033 RESID 481 (K): H 8.284 8.284 8.144 0.140 RESID 482 (N): N 119.466 119.466 120.123 -0.657 RESID 482 (N): H 8.379 8.379 8.683 -0.304 RESID 483 (R): N 121.400 121.400 119.420 1.980 RESID 483 (R): H 8.302 8.302 7.804 0.498 RESID 485 (S): N 115.800 115.800 115.610 0.190 RESID 485 (S): H 8.112 8.112 7.894 0.218 N HA C CA CB H RESID 428 (P): ----- -0.096 ----- 0.631 -0.260 ----- RESID 429 (Y): 1.905 -0.238 ----- 0.425 -1.060 -0.100 RESID 430 (L): 0.431 -0.236 ----- -0.453 -0.734 -0.246 RESID 431 (E): 1.171 ----- ----- ----- ----- 0.059 RESID 432 (D): ----- -0.041 ----- -0.853 0.172 ----- RESID 433 (S): 4.117 0.228 ----- 0.402 2.608 0.326 RESID 434 (L): 1.007 0.139 ----- -1.280 1.010 1.014 RESID 435 (C): -2.403 -0.598 ----- 0.911 4.111 0.134 RESID 436 (H): 1.181 -0.108 ----- 0.636 3.073 0.255 RESID 437 (I): 5.264 -0.290 ----- -0.022 -4.455 1.627 RESID 438 (C): 0.513 -0.089 ----- ----- 2.182 0.593 RESID 439 (S): -0.736 0.258 ----- 0.507 0.982 -0.805 RESID 440 (S): -0.497 0.191 ----- -0.353 1.683 0.029 RESID 441 (Q): 0.899 0.144 ----- -0.080 1.839 -0.361 RESID 442 (P): ----- 0.059 ----- 0.337 1.548 ----- RESID 443 (G): -2.864 ----- ----- 2.219 ----- 0.821 RESID 444 (P): ----- 0.164 ----- -0.576 1.008 ----- RESID 445 (F): -1.836 -0.276 ----- -0.335 -2.842 0.095 RESID 446 (F): 4.968 -0.404 ----- -0.097 -1.291 1.102 RESID 447 (C): 6.746 -0.023 ----- 0.852 0.588 -0.268 RESID 448 (R): 3.675 -0.449 ----- -1.954 0.507 -0.251 RESID 449 (D): 4.604 -0.472 ----- 1.984 2.567 0.510 RESID 450 (Q): 3.935 -0.252 ----- 1.015 -0.146 0.012 RESID 451 (V): -0.869 0.115 ----- 0.021 -0.116 0.665 RESID 452 (C): 5.541 -0.435 ----- 4.359 4.401 0.556 RESID 453 (F): 4.914 -0.373 ----- 1.976 0.981 -0.772 RESID 454 (K): -5.029 0.084 ----- 0.258 1.402 -1.276 RESID 455 (Y): 0.068 -0.185 ----- -0.326 -0.035 -1.055 RESID 456 (F): -0.276 1.121 ----- 0.221 0.842 0.202 RESID 457 (C): 1.951 0.239 ----- 2.048 0.765 0.695 RESID 458 (R): -1.448 -0.098 ----- 0.429 0.160 0.287 RESID 459 (S): 0.613 0.422 ----- 0.695 -0.036 0.024 RESID 460 (C): 10.671 0.037 ----- 6.717 3.631 1.928 RESID 461 (W): -3.050 -0.776 ----- 1.794 -1.361 0.858 RESID 462 (H): 3.786 -0.168 ----- 0.479 0.861 0.615 RESID 463 (W): 2.587 -0.418 ----- 2.219 0.041 0.680 RESID 464 (R): 3.215 -1.020 ----- 1.772 -0.228 0.954 RESID 465 (H): -6.544 -0.769 ----- 3.291 -5.338 -0.147 RESID 466 (S): -4.501 -0.041 ----- -0.869 0.120 -1.061 RESID 467 (M): 2.709 -0.458 ----- -0.579 -0.772 -1.085 RESID 468 (E): 0.841 -0.406 ----- 0.265 0.983 -0.482 RESID 469 (G): 5.201 ----- ----- -0.252 ----- 0.893 RESID 470 (L): -0.052 -0.593 ----- 1.054 1.154 0.386 RESID 471 (R): -2.576 0.256 ----- 0.869 0.454 -0.616 RESID 472 (H): 1.237 -0.036 ----- 0.770 0.907 0.362 RESID 473 (H): 2.161 -0.002 ----- -0.702 0.864 -0.169 RESID 474 (S): 0.617 0.125 ----- 0.351 0.177 -0.087 RESID 475 (P): ----- -0.300 ----- 0.197 -0.642 ----- RESID 476 (L): 1.949 ----- ----- ----- -1.918 0.602 RESID 477 (M): 1.292 -0.017 ----- -0.224 -1.292 -0.028 RESID 478 (R): 3.837 ----- ----- ----- 1.541 0.246 RESID 481 (K): 2.033 ----- ----- ----- ----- 0.140 RESID 482 (N): -0.657 ----- ----- ----- ----- -0.304 RESID 483 (R): 1.980 ----- ----- ----- ----- 0.498 RESID 485 (S): 0.190 ----- ----- ----- ----- 0.218 DATA CS_STAT_INFO N RMS: 3.358 ppm Count: 51 Average Difference: -1.243 +/- 3.150 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 51 Average Difference: 0.154 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.589 ppm Count: 48 Average Difference: -0.616 +/- 1.480 ppm DATA CS_STAT_INFO CB RMS: 1.858 ppm Count: 49 Average Difference: -0.431 +/- 1.826 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 51 Average Difference: -0.160 +/- 0.661 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 123.438 2.341 RESID 427 (D): HA 4.829 4.829 5.300 -0.471 RESID 427 (D): CA 52.150 52.150 53.315 -1.165 RESID 427 (D): CB 41.537 41.537 43.428 -1.891 RESID 427 (D): H 8.293 8.293 9.128 -0.835 RESID 428 (P): HA 4.229 4.229 4.606 -0.377 RESID 428 (P): CA 63.337 63.337 62.869 0.468 RESID 428 (P): CB 32.019 32.019 32.488 -0.469 RESID 429 (Y): N 119.152 119.152 116.351 2.801 RESID 429 (Y): HA 4.421 4.421 4.829 -0.408 RESID 429 (Y): CA 57.961 57.961 57.236 0.725 RESID 429 (Y): CB 37.968 37.968 39.742 -1.774 RESID 429 (Y): H 8.136 8.136 7.630 0.506 RESID 430 (L): N 122.733 122.733 121.096 1.637 RESID 430 (L): HA 4.205 4.205 4.710 -0.505 RESID 430 (L): CA 54.950 54.950 54.961 -0.011 RESID 430 (L): CB 42.474 42.474 42.647 -0.173 RESID 430 (L): H 7.596 7.596 8.379 -0.783 RESID 431 (E): N 120.614 120.614 118.705 1.909 RESID 431 (E): H 8.157 8.157 8.524 -0.367 RESID 432 (D): HA 4.387 4.387 4.745 -0.358 RESID 432 (D): CA 54.365 54.365 53.452 0.913 RESID 432 (D): CB 41.027 41.027 42.193 -1.166 RESID 433 (S): N 116.511 116.511 115.807 0.704 RESID 433 (S): HA 4.222 4.222 4.382 -0.160 RESID 433 (S): CA 57.811 57.811 59.347 -1.536 RESID 433 (S): CB 64.342 64.342 63.077 1.265 RESID 433 (S): H 7.926 7.926 8.414 -0.488 RESID 434 (L): N 124.239 124.239 122.065 2.174 RESID 434 (L): HA 4.301 4.301 4.213 0.088 RESID 434 (L): CA 54.780 54.780 56.185 -1.405 RESID 434 (L): CB 43.682 43.682 42.656 1.026 RESID 434 (L): H 8.161 8.161 7.748 0.413 RESID 435 (C): N 121.658 121.658 124.927 -3.269 RESID 435 (C): HA 3.767 3.767 4.463 -0.696 RESID 435 (C): CA 60.505 60.505 58.722 1.783 RESID 435 (C): CB 31.833 31.833 27.875 3.958 RESID 435 (C): H 8.341 8.341 8.192 0.149 RESID 436 (H): N 129.654 129.654 128.761 0.893 RESID 436 (H): HA 4.436 4.436 4.581 -0.145 RESID 436 (H): CA 58.775 58.775 58.029 0.746 RESID 436 (H): CB 32.431 32.431 29.844 2.587 RESID 436 (H): H 9.087 9.087 9.087 0.000 RESID 437 (I): N 121.647 121.647 117.274 4.373 RESID 437 (I): HA 4.122 4.122 4.415 -0.293 RESID 437 (I): CA 61.632 61.632 62.086 -0.454 RESID 437 (I): CB 35.149 35.149 39.417 -4.268 RESID 437 (I): H 9.294 9.294 7.941 1.353 RESID 438 (C): N 118.756 118.756 118.243 0.513 RESID 438 (C): HA 4.719 4.719 4.868 -0.149 RESID 438 (C): CB 31.931 31.931 29.083 2.848 RESID 438 (C): H 8.503 8.503 8.071 0.432 RESID 439 (S): N 116.341 116.341 116.323 0.018 RESID 439 (S): HA 4.348 4.348 4.059 0.289 RESID 439 (S): CA 60.131 60.131 59.594 0.537 RESID 439 (S): CB 62.642 62.642 61.373 1.269 RESID 439 (S): H 7.561 7.561 8.230 -0.669 RESID 440 (S): N 113.455 113.455 112.782 0.673 RESID 440 (S): HA 4.777 4.777 4.428 0.349 RESID 440 (S): CA 58.703 58.703 58.575 0.128 RESID 440 (S): CB 65.681 65.681 63.768 1.913 RESID 440 (S): H 8.272 8.272 8.484 -0.212 RESID 441 (Q): N 118.674 118.674 117.328 1.346 RESID 441 (Q): HA 4.865 4.865 4.745 0.120 RESID 441 (Q): CA 52.802 52.802 52.748 0.054 RESID 441 (Q): CB 30.560 30.560 29.542 1.018 RESID 441 (Q): H 7.355 7.355 7.570 -0.215 RESID 442 (P): HA 4.349 4.349 4.287 0.062 RESID 442 (P): CA 63.693 63.693 63.220 0.473 RESID 442 (P): CB 32.549 32.549 31.567 0.982 RESID 443 (G): N 110.126 110.126 108.944 1.182 RESID 443 (G): CA 46.097 46.097 44.458 1.639 RESID 443 (G): H 8.819 8.819 7.684 1.135 RESID 444 (P): HA 4.387 4.387 4.220 0.167 RESID 444 (P): CA 63.025 63.025 63.897 -0.872 RESID 444 (P): CB 32.737 32.737 31.877 0.860 RESID 445 (F): N 116.262 116.262 117.629 -1.367 RESID 445 (F): HA 4.962 4.962 5.478 -0.516 RESID 445 (F): CA 56.014 56.014 56.331 -0.317 RESID 445 (F): CB 40.028 40.028 43.299 -3.271 RESID 445 (F): H 8.066 8.066 7.839 0.227 RESID 446 (F): N 126.081 126.081 120.603 5.478 RESID 446 (F): HA 5.050 5.050 5.419 -0.369 RESID 446 (F): CA 56.775 56.775 56.538 0.237 RESID 446 (F): CB 41.731 41.731 43.645 -1.914 RESID 446 (F): H 9.446 9.446 8.872 0.574 RESID 447 (C): N 128.746 128.746 123.003 5.743 RESID 447 (C): HA 4.874 4.874 5.091 -0.217 RESID 447 (C): CA 58.263 58.263 56.736 1.526 RESID 447 (C): CB 30.994 30.994 29.953 1.041 RESID 447 (C): H 7.729 7.729 7.440 0.289 RESID 448 (R): N 125.530 125.530 125.252 0.278 RESID 448 (R): HA 4.080 4.080 4.540 -0.460 RESID 448 (R): CA 55.854 55.854 56.626 -0.772 RESID 448 (R): CB 31.200 31.200 30.686 0.514 RESID 448 (R): H 8.783 8.783 8.900 -0.117 RESID 449 (D): N 123.969 123.969 120.322 3.647 RESID 449 (D): HA 4.155 4.155 4.619 -0.464 RESID 449 (D): CA 56.118 56.118 54.075 2.043 RESID 449 (D): CB 43.634 43.634 41.745 1.889 RESID 449 (D): H 8.117 8.117 7.283 0.834 RESID 450 (Q): N 125.410 125.410 119.614 5.796 RESID 450 (Q): HA 3.832 3.832 4.030 -0.198 RESID 450 (Q): CA 59.127 59.127 58.487 0.640 RESID 450 (Q): CB 28.699 28.699 28.294 0.405 RESID 450 (Q): H 8.670 8.670 8.803 -0.133 RESID 451 (V): N 113.164 113.164 112.569 0.595 RESID 451 (V): HA 4.240 4.240 4.238 0.002 RESID 451 (V): CA 63.199 63.199 61.213 1.986 RESID 451 (V): CB 31.439 31.439 31.656 -0.217 RESID 451 (V): H 8.591 8.591 7.734 0.857 RESID 452 (C): N 120.986 120.986 118.523 2.463 RESID 452 (C): HA 4.502 4.502 4.780 -0.278 RESID 452 (C): CA 60.474 60.474 59.564 0.910 RESID 452 (C): CB 31.715 31.715 28.537 3.178 RESID 452 (C): H 7.963 7.963 7.603 0.360 RESID 453 (F): N 129.406 129.406 119.450 9.956 RESID 453 (F): HA 4.121 4.121 3.948 0.173 RESID 453 (F): CA 59.700 59.700 59.440 0.260 RESID 453 (F): CB 38.328 38.328 37.312 1.016 RESID 453 (F): H 7.880 7.880 8.064 -0.184 RESID 454 (K): N 113.628 113.628 115.428 -1.800 RESID 454 (K): HA 4.423 4.423 4.352 0.071 RESID 454 (K): CA 54.050 54.050 53.798 0.252 RESID 454 (K): CB 37.833 37.833 36.534 1.299 RESID 454 (K): H 6.384 6.384 7.041 -0.657 RESID 455 (Y): N 117.756 117.756 117.469 0.287 RESID 455 (Y): HA 5.111 5.111 4.991 0.120 RESID 455 (Y): CA 58.616 58.616 59.158 -0.542 RESID 455 (Y): CB 39.956 39.956 39.467 0.489 RESID 455 (Y): H 7.100 7.100 8.693 -1.593 RESID 456 (F): N 117.529 117.529 118.293 -0.764 RESID 456 (F): HA 6.342 6.342 4.957 1.385 RESID 456 (F): CA 57.017 57.017 57.263 -0.246 RESID 456 (F): CB 45.138 45.138 43.899 1.239 RESID 456 (F): H 9.527 9.527 9.056 0.471 RESID 457 (C): N 119.575 119.575 116.961 2.614 RESID 457 (C): HA 5.435 5.435 5.296 0.139 RESID 457 (C): CA 58.044 58.044 55.844 2.200 RESID 457 (C): CB 32.277 32.277 31.333 0.944 RESID 457 (C): H 9.710 9.710 8.676 1.034 RESID 458 (R): N 120.479 120.479 120.085 0.394 RESID 458 (R): HA 3.750 3.750 3.846 -0.096 RESID 458 (R): CA 60.863 60.863 59.375 1.488 RESID 458 (R): CB 30.407 30.407 29.677 0.730 RESID 458 (R): H 9.300 9.300 9.009 0.291 RESID 459 (S): N 114.502 114.502 115.468 -0.966 RESID 459 (S): HA 4.424 4.424 3.945 0.479 RESID 459 (S): CA 62.116 62.116 60.928 1.188 RESID 459 (S): CB 62.828 62.828 62.927 -0.099 RESID 459 (S): H 8.482 8.482 8.252 0.230 RESID 460 (C): N 126.957 126.957 116.719 10.238 RESID 460 (C): HA 4.402 4.402 4.299 0.103 RESID 460 (C): CA 65.041 65.041 58.502 6.539 RESID 460 (C): CB 30.694 30.694 26.382 4.312 RESID 460 (C): H 9.474 9.474 7.442 2.032 RESID 461 (W): N 121.032 121.032 124.104 -3.072 RESID 461 (W): HA 3.259 3.259 4.221 -0.962 RESID 461 (W): CA 62.794 62.794 61.053 1.741 RESID 461 (W): CB 27.672 27.672 28.872 -1.200 RESID 461 (W): H 9.553 9.553 8.233 1.320 RESID 462 (H): N 119.358 119.358 115.147 4.211 RESID 462 (H): HA 4.280 4.280 4.663 -0.383 RESID 462 (H): CA 59.828 59.828 58.427 1.401 RESID 462 (H): CB 30.330 30.330 29.119 1.211 RESID 462 (H): H 8.007 8.007 7.512 0.495 RESID 463 (W): N 121.005 121.005 118.101 2.904 RESID 463 (W): HA 4.179 4.179 4.671 -0.492 RESID 463 (W): CA 60.915 60.915 58.114 2.801 RESID 463 (W): CB 28.556 28.556 28.811 -0.255 RESID 463 (W): H 8.146 8.146 7.459 0.687 RESID 464 (R): N 117.937 117.937 116.151 1.786 RESID 464 (R): HA 3.160 3.160 4.342 -1.182 RESID 464 (R): CA 57.153 57.153 56.030 1.123 RESID 464 (R): CB 29.998 29.998 31.153 -1.155 RESID 464 (R): H 8.136 8.136 7.405 0.731 RESID 465 (H): N 109.139 109.139 118.939 -9.800 RESID 465 (H): HA 3.729 3.729 4.297 -0.568 RESID 465 (H): CA 58.797 58.797 56.363 2.434 RESID 465 (H): CB 25.377 25.377 29.134 -3.757 RESID 465 (H): H 7.359 7.359 8.231 -0.872 RESID 466 (S): N 112.123 112.123 115.119 -2.996 RESID 466 (S): HA 4.273 4.273 4.590 -0.317 RESID 466 (S): CA 58.999 58.999 57.695 1.304 RESID 466 (S): CB 63.431 63.431 63.114 0.317 RESID 466 (S): H 6.897 6.897 8.277 -1.380 RESID 467 (M): N 121.282 121.282 118.180 3.102 RESID 467 (M): HA 4.133 4.133 4.919 -0.786 RESID 467 (M): CA 55.435 55.435 54.387 1.048 RESID 467 (M): CB 33.206 33.206 35.159 -1.953 RESID 467 (M): H 6.766 6.766 7.357 -0.591 RESID 468 (E): N 122.864 122.864 121.570 1.294 RESID 468 (E): HA 3.754 3.754 4.078 -0.324 RESID 468 (E): CA 58.708 58.708 58.517 0.191 RESID 468 (E): CB 29.457 29.457 29.412 0.045 RESID 468 (E): H 8.455 8.455 8.974 -0.519 RESID 469 (G): N 112.643 112.643 104.822 7.821 RESID 469 (G): CA 45.398 45.398 45.419 -0.021 RESID 469 (G): H 8.893 8.893 8.092 0.801 RESID 470 (L): N 118.167 118.167 117.403 0.764 RESID 470 (L): HA 3.862 3.862 3.804 0.058 RESID 470 (L): CA 54.284 54.284 54.164 0.120 RESID 470 (L): CB 42.923 42.923 42.700 0.223 RESID 470 (L): H 7.642 7.642 7.894 -0.252 RESID 471 (R): N 115.958 115.958 119.169 -3.211 RESID 471 (R): HA 4.328 4.328 4.200 0.128 RESID 471 (R): CA 58.357 58.357 57.601 0.756 RESID 471 (R): CB 30.183 30.183 29.824 0.359 RESID 471 (R): H 7.256 7.256 7.546 -0.290 RESID 472 (H): N 113.710 113.710 112.239 1.471 RESID 472 (H): HA 4.635 4.635 4.854 -0.219 RESID 472 (H): CA 56.199 56.199 55.183 1.016 RESID 472 (H): CB 30.157 30.157 29.128 1.029 RESID 472 (H): H 8.410 8.410 7.697 0.713 RESID 473 (H): N 122.456 122.456 121.327 1.129 RESID 473 (H): HA 4.418 4.418 4.778 -0.360 RESID 473 (H): CA 55.485 55.485 56.220 -0.735 RESID 473 (H): CB 31.291 31.291 30.908 0.383 RESID 473 (H): H 6.899 6.899 7.288 -0.389 RESID 474 (S): N 117.590 117.590 117.437 0.153 RESID 474 (S): HA 5.065 5.065 5.067 -0.002 RESID 474 (S): CA 55.164 55.164 55.578 -0.414 RESID 474 (S): CB 64.749 64.749 64.633 0.116 RESID 474 (S): H 8.600 8.600 8.705 -0.105 RESID 475 (P): HA 4.258 4.258 4.427 -0.169 RESID 475 (P): CA 62.975 62.975 62.702 0.273 RESID 475 (P): CB 31.696 31.696 32.137 -0.441 RESID 476 (L): N 123.672 123.672 121.286 2.386 RESID 476 (L): CB 44.146 44.146 46.362 -2.216 RESID 476 (L): H 8.843 8.843 8.060 0.783 RESID 477 (M): N 122.428 122.428 120.548 1.880 RESID 477 (M): HA 4.918 4.918 5.217 -0.299 RESID 477 (M): CA 54.604 54.604 55.005 -0.401 RESID 477 (M): CB 34.225 34.225 35.623 -1.398 RESID 477 (M): H 8.564 8.564 8.535 0.029 RESID 478 (R): N 123.419 123.419 122.200 1.219 RESID 478 (R): CB 32.024 32.024 30.726 1.298 RESID 478 (R): H 8.825 8.825 8.690 0.135 RESID 481 (K): N 122.000 122.000 121.581 0.419 RESID 481 (K): H 8.284 8.284 8.539 -0.255 RESID 482 (N): N 119.466 119.466 117.546 1.920 RESID 482 (N): H 8.379 8.379 8.094 0.285 RESID 483 (R): N 121.400 121.400 118.575 2.825 RESID 483 (R): H 8.302 8.302 7.519 0.783 RESID 485 (S): N 115.800 115.800 113.230 2.570 RESID 485 (S): H 8.112 8.112 7.690 0.422 N HA C CA CB H RESID 428 (P): ----- -0.377 ----- 0.468 -0.469 ----- RESID 429 (Y): 2.801 -0.408 ----- 0.725 -1.774 0.506 RESID 430 (L): 1.637 -0.505 ----- -0.011 -0.173 -0.783 RESID 431 (E): 1.909 ----- ----- ----- ----- -0.367 RESID 432 (D): ----- -0.358 ----- 0.913 -1.166 ----- RESID 433 (S): 0.704 -0.160 ----- -1.536 1.265 -0.488 RESID 434 (L): 2.174 0.088 ----- -1.405 1.026 0.413 RESID 435 (C): -3.269 -0.696 ----- 1.783 3.958 0.149 RESID 436 (H): 0.893 -0.145 ----- 0.746 2.587 0.000 RESID 437 (I): 4.373 -0.293 ----- -0.454 -4.268 1.353 RESID 438 (C): 0.513 -0.149 ----- ----- 2.848 0.432 RESID 439 (S): 0.018 0.289 ----- 0.537 1.269 -0.669 RESID 440 (S): 0.673 0.349 ----- 0.128 1.913 -0.212 RESID 441 (Q): 1.346 0.120 ----- 0.054 1.018 -0.215 RESID 442 (P): ----- 0.062 ----- 0.473 0.982 ----- RESID 443 (G): 1.182 ----- ----- 1.639 ----- 1.135 RESID 444 (P): ----- 0.167 ----- -0.872 0.860 ----- RESID 445 (F): -1.367 -0.516 ----- -0.317 -3.271 0.227 RESID 446 (F): 5.478 -0.369 ----- 0.237 -1.914 0.574 RESID 447 (C): 5.743 -0.217 ----- 1.526 1.041 0.289 RESID 448 (R): 0.278 -0.460 ----- -0.772 0.514 -0.117 RESID 449 (D): 3.647 -0.464 ----- 2.043 1.889 0.834 RESID 450 (Q): 5.796 -0.198 ----- 0.640 0.405 -0.133 RESID 451 (V): 0.595 0.002 ----- 1.986 -0.217 0.857 RESID 452 (C): 2.463 -0.278 ----- 0.910 3.178 0.360 RESID 453 (F): 9.956 0.173 ----- 0.260 1.016 -0.184 RESID 454 (K): -1.800 0.071 ----- 0.252 1.299 -0.657 RESID 455 (Y): 0.287 0.120 ----- -0.542 0.489 -1.593 RESID 456 (F): -0.764 1.385 ----- -0.246 1.239 0.471 RESID 457 (C): 2.614 0.139 ----- 2.200 0.944 1.034 RESID 458 (R): 0.394 -0.096 ----- 1.488 0.730 0.291 RESID 459 (S): -0.966 0.479 ----- 1.188 -0.099 0.230 RESID 460 (C): 10.238 0.103 ----- 6.539 4.312 2.032 RESID 461 (W): -3.072 -0.962 ----- 1.741 -1.200 1.320 RESID 462 (H): 4.211 -0.383 ----- 1.401 1.211 0.495 RESID 463 (W): 2.904 -0.492 ----- 2.801 -0.255 0.687 RESID 464 (R): 1.786 -1.182 ----- 1.123 -1.155 0.731 RESID 465 (H): -9.800 -0.568 ----- 2.434 -3.757 -0.872 RESID 466 (S): -2.996 -0.317 ----- 1.304 0.317 -1.380 RESID 467 (M): 3.102 -0.786 ----- 1.048 -1.953 -0.591 RESID 468 (E): 1.294 -0.324 ----- 0.191 0.045 -0.519 RESID 469 (G): 7.821 ----- ----- -0.021 ----- 0.801 RESID 470 (L): 0.764 0.058 ----- 0.120 0.223 -0.252 RESID 471 (R): -3.211 0.128 ----- 0.756 0.359 -0.290 RESID 472 (H): 1.471 -0.219 ----- 1.016 1.029 0.713 RESID 473 (H): 1.129 -0.360 ----- -0.735 0.383 -0.389 RESID 474 (S): 0.153 -0.002 ----- -0.414 0.116 -0.105 RESID 475 (P): ----- -0.169 ----- 0.273 -0.441 ----- RESID 476 (L): 2.386 ----- ----- ----- -2.216 0.783 RESID 477 (M): 1.880 -0.299 ----- -0.401 -1.398 0.029 RESID 478 (R): 1.219 ----- ----- ----- 1.298 0.135 RESID 481 (K): 0.419 ----- ----- ----- ----- -0.255 RESID 482 (N): 1.920 ----- ----- ----- ----- 0.285 RESID 483 (R): 2.825 ----- ----- ----- ----- 0.783 RESID 485 (S): 2.570 ----- ----- ----- ----- 0.422 DATA CS_STAT_INFO N RMS: 3.579 ppm Count: 51 Average Difference: -1.542 +/- 3.262 ppm DATA CS_STAT_INFO HA RMS: 0.483 ppm Count: 51 Average Difference: 0.201 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.477 ppm Count: 48 Average Difference: -0.668 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 1.774 ppm Count: 49 Average Difference: -0.248 +/- 1.775 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 51 Average Difference: -0.146 +/- 0.704 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 122.049 3.730 RESID 427 (D): HA 4.829 4.829 4.866 -0.037 RESID 427 (D): CA 52.150 52.150 53.040 -0.890 RESID 427 (D): CB 41.537 41.537 41.976 -0.439 RESID 427 (D): H 8.293 8.293 8.359 -0.066 RESID 428 (P): HA 4.229 4.229 4.412 -0.183 RESID 428 (P): CA 63.337 63.337 62.678 0.659 RESID 428 (P): CB 32.019 32.019 32.280 -0.261 RESID 429 (Y): N 119.152 119.152 119.887 -0.735 RESID 429 (Y): HA 4.421 4.421 4.390 0.031 RESID 429 (Y): CA 57.961 57.961 58.374 -0.413 RESID 429 (Y): CB 37.968 37.968 39.114 -1.146 RESID 429 (Y): H 8.136 8.136 8.429 -0.293 RESID 430 (L): N 122.733 122.733 121.299 1.434 RESID 430 (L): HA 4.205 4.205 4.650 -0.445 RESID 430 (L): CA 54.950 54.950 54.413 0.537 RESID 430 (L): CB 42.474 42.474 44.495 -2.021 RESID 430 (L): H 7.596 7.596 8.268 -0.672 RESID 431 (E): N 120.614 120.614 124.683 -4.069 RESID 431 (E): H 8.157 8.157 8.476 -0.319 RESID 432 (D): HA 4.387 4.387 4.543 -0.156 RESID 432 (D): CA 54.365 54.365 55.902 -1.537 RESID 432 (D): CB 41.027 41.027 40.985 0.042 RESID 433 (S): N 116.511 116.511 113.963 2.548 RESID 433 (S): HA 4.222 4.222 4.334 -0.112 RESID 433 (S): CA 57.811 57.811 56.797 1.014 RESID 433 (S): CB 64.342 64.342 63.065 1.277 RESID 433 (S): H 7.926 7.926 7.780 0.146 RESID 434 (L): N 124.239 124.239 123.662 0.577 RESID 434 (L): HA 4.301 4.301 4.011 0.290 RESID 434 (L): CA 54.780 54.780 56.331 -1.551 RESID 434 (L): CB 43.682 43.682 42.905 0.777 RESID 434 (L): H 8.161 8.161 7.306 0.855 RESID 435 (C): N 121.658 121.658 124.728 -3.070 RESID 435 (C): HA 3.767 3.767 4.252 -0.485 RESID 435 (C): CA 60.505 60.505 60.054 0.451 RESID 435 (C): CB 31.833 31.833 28.186 3.647 RESID 435 (C): H 8.341 8.341 8.215 0.126 RESID 436 (H): N 129.654 129.654 126.791 2.863 RESID 436 (H): HA 4.436 4.436 4.661 -0.225 RESID 436 (H): CA 58.775 58.775 57.995 0.781 RESID 436 (H): CB 32.431 32.431 30.642 1.789 RESID 436 (H): H 9.087 9.087 8.640 0.447 RESID 437 (I): N 121.647 121.647 117.815 3.832 RESID 437 (I): HA 4.122 4.122 4.307 -0.185 RESID 437 (I): CA 61.632 61.632 61.384 0.248 RESID 437 (I): CB 35.149 35.149 39.563 -4.414 RESID 437 (I): H 9.294 9.294 7.971 1.323 RESID 438 (C): N 118.756 118.756 113.382 5.374 RESID 438 (C): HA 4.719 4.719 4.839 -0.120 RESID 438 (C): CB 31.931 31.931 29.722 2.209 RESID 438 (C): H 8.503 8.503 7.856 0.647 RESID 439 (S): N 116.341 116.341 115.591 0.750 RESID 439 (S): HA 4.348 4.348 4.266 0.082 RESID 439 (S): CA 60.131 60.131 59.566 0.565 RESID 439 (S): CB 62.642 62.642 61.073 1.569 RESID 439 (S): H 7.561 7.561 8.689 -1.128 RESID 440 (S): N 113.455 113.455 114.207 -0.752 RESID 440 (S): HA 4.777 4.777 4.635 0.142 RESID 440 (S): CA 58.703 58.703 60.258 -1.555 RESID 440 (S): CB 65.681 65.681 64.080 1.601 RESID 440 (S): H 8.272 8.272 8.152 0.120 RESID 441 (Q): N 118.674 118.674 118.382 0.292 RESID 441 (Q): HA 4.865 4.865 4.563 0.302 RESID 441 (Q): CA 52.802 52.802 53.088 -0.286 RESID 441 (Q): CB 30.560 30.560 29.251 1.309 RESID 441 (Q): H 7.355 7.355 7.422 -0.067 RESID 442 (P): HA 4.349 4.349 4.242 0.107 RESID 442 (P): CA 63.693 63.693 63.541 0.152 RESID 442 (P): CB 32.549 32.549 31.277 1.272 RESID 443 (G): N 110.126 110.126 106.569 3.557 RESID 443 (G): CA 46.097 46.097 44.790 1.307 RESID 443 (G): H 8.819 8.819 7.971 0.848 RESID 444 (P): HA 4.387 4.387 4.133 0.254 RESID 444 (P): CA 63.025 63.025 64.067 -1.042 RESID 444 (P): CB 32.737 32.737 31.936 0.801 RESID 445 (F): N 116.262 116.262 115.645 0.617 RESID 445 (F): HA 4.962 4.962 5.236 -0.274 RESID 445 (F): CA 56.014 56.014 56.506 -0.492 RESID 445 (F): CB 40.028 40.028 43.059 -3.031 RESID 445 (F): H 8.066 8.066 7.937 0.129 RESID 446 (F): N 126.081 126.081 121.621 4.460 RESID 446 (F): HA 5.050 5.050 5.353 -0.303 RESID 446 (F): CA 56.775 56.775 55.995 0.780 RESID 446 (F): CB 41.731 41.731 43.291 -1.560 RESID 446 (F): H 9.446 9.446 9.254 0.192 RESID 447 (C): N 128.746 128.746 124.495 4.251 RESID 447 (C): HA 4.874 4.874 5.042 -0.168 RESID 447 (C): CA 58.263 58.263 56.870 1.393 RESID 447 (C): CB 30.994 30.994 30.265 0.729 RESID 447 (C): H 7.729 7.729 7.493 0.236 RESID 448 (R): N 125.530 125.530 124.283 1.247 RESID 448 (R): HA 4.080 4.080 4.374 -0.294 RESID 448 (R): CA 55.854 55.854 57.068 -1.214 RESID 448 (R): CB 31.200 31.200 30.825 0.375 RESID 448 (R): H 8.783 8.783 8.721 0.062 RESID 449 (D): N 123.969 123.969 120.075 3.894 RESID 449 (D): HA 4.155 4.155 4.692 -0.537 RESID 449 (D): CA 56.118 56.118 53.891 2.227 RESID 449 (D): CB 43.634 43.634 42.094 1.540 RESID 449 (D): H 8.117 8.117 7.415 0.702 RESID 450 (Q): N 125.410 125.410 119.500 5.910 RESID 450 (Q): HA 3.832 3.832 4.034 -0.202 RESID 450 (Q): CA 59.127 59.127 58.521 0.606 RESID 450 (Q): CB 28.699 28.699 28.220 0.479 RESID 450 (Q): H 8.670 8.670 8.823 -0.153 RESID 451 (V): N 113.164 113.164 112.930 0.234 RESID 451 (V): HA 4.240 4.240 4.225 0.015 RESID 451 (V): CA 63.199 63.199 61.664 1.535 RESID 451 (V): CB 31.439 31.439 31.663 -0.224 RESID 451 (V): H 8.591 8.591 7.765 0.826 RESID 452 (C): N 120.986 120.986 118.575 2.411 RESID 452 (C): HA 4.502 4.502 4.835 -0.333 RESID 452 (C): CA 60.474 60.474 59.960 0.514 RESID 452 (C): CB 31.715 31.715 28.921 2.794 RESID 452 (C): H 7.963 7.963 7.484 0.479 RESID 453 (F): N 129.406 129.406 119.759 9.647 RESID 453 (F): HA 4.121 4.121 3.886 0.235 RESID 453 (F): CA 59.700 59.700 59.348 0.352 RESID 453 (F): CB 38.328 38.328 37.669 0.659 RESID 453 (F): H 7.880 7.880 8.250 -0.370 RESID 454 (K): N 113.628 113.628 115.324 -1.696 RESID 454 (K): HA 4.423 4.423 4.340 0.083 RESID 454 (K): CA 54.050 54.050 53.827 0.223 RESID 454 (K): CB 37.833 37.833 36.734 1.099 RESID 454 (K): H 6.384 6.384 7.208 -0.824 RESID 455 (Y): N 117.756 117.756 117.097 0.659 RESID 455 (Y): HA 5.111 5.111 5.154 -0.043 RESID 455 (Y): CA 58.616 58.616 58.641 -0.025 RESID 455 (Y): CB 39.956 39.956 40.016 -0.060 RESID 455 (Y): H 7.100 7.100 8.490 -1.390 RESID 456 (F): N 117.529 117.529 116.909 0.620 RESID 456 (F): HA 6.342 6.342 5.077 1.265 RESID 456 (F): CA 57.017 57.017 56.811 0.206 RESID 456 (F): CB 45.138 45.138 44.123 1.015 RESID 456 (F): H 9.527 9.527 9.182 0.345 RESID 457 (C): N 119.575 119.575 117.038 2.537 RESID 457 (C): HA 5.435 5.435 5.267 0.168 RESID 457 (C): CA 58.044 58.044 56.814 1.230 RESID 457 (C): CB 32.277 32.277 31.102 1.175 RESID 457 (C): H 9.710 9.710 8.873 0.837 RESID 458 (R): N 120.479 120.479 121.460 -0.981 RESID 458 (R): HA 3.750 3.750 3.874 -0.124 RESID 458 (R): CA 60.863 60.863 58.954 1.909 RESID 458 (R): CB 30.407 30.407 29.649 0.758 RESID 458 (R): H 9.300 9.300 8.936 0.364 RESID 459 (S): N 114.502 114.502 113.451 1.051 RESID 459 (S): HA 4.424 4.424 4.109 0.315 RESID 459 (S): CA 62.116 62.116 60.993 1.123 RESID 459 (S): CB 62.828 62.828 62.835 -0.007 RESID 459 (S): H 8.482 8.482 8.160 0.322 RESID 460 (C): N 126.957 126.957 117.736 9.221 RESID 460 (C): HA 4.402 4.402 3.962 0.440 RESID 460 (C): CA 65.041 65.041 57.926 7.115 RESID 460 (C): CB 30.694 30.694 26.250 4.444 RESID 460 (C): H 9.474 9.474 7.425 2.049 RESID 461 (W): N 121.032 121.032 123.700 -2.668 RESID 461 (W): HA 3.259 3.259 4.059 -0.800 RESID 461 (W): CA 62.794 62.794 60.760 2.034 RESID 461 (W): CB 27.672 27.672 28.848 -1.176 RESID 461 (W): H 9.553 9.553 8.213 1.340 RESID 462 (H): N 119.358 119.358 115.556 3.802 RESID 462 (H): HA 4.280 4.280 4.467 -0.187 RESID 462 (H): CA 59.828 59.828 59.165 0.663 RESID 462 (H): CB 30.330 30.330 29.300 1.030 RESID 462 (H): H 8.007 8.007 7.404 0.603 RESID 463 (W): N 121.005 121.005 117.337 3.668 RESID 463 (W): HA 4.179 4.179 4.642 -0.463 RESID 463 (W): CA 60.915 60.915 57.897 3.018 RESID 463 (W): CB 28.556 28.556 28.461 0.095 RESID 463 (W): H 8.146 8.146 7.447 0.699 RESID 464 (R): N 117.937 117.937 114.851 3.086 RESID 464 (R): HA 3.160 3.160 4.234 -1.074 RESID 464 (R): CA 57.153 57.153 55.342 1.811 RESID 464 (R): CB 29.998 29.998 30.233 -0.235 RESID 464 (R): H 8.136 8.136 7.206 0.930 RESID 465 (H): N 109.139 109.139 115.811 -6.672 RESID 465 (H): HA 3.729 3.729 4.567 -0.838 RESID 465 (H): CA 58.797 58.797 55.325 3.472 RESID 465 (H): CB 25.377 25.377 30.519 -5.142 RESID 465 (H): H 7.359 7.359 7.486 -0.127 RESID 466 (S): N 112.123 112.123 115.259 -3.136 RESID 466 (S): HA 4.273 4.273 4.247 0.026 RESID 466 (S): CA 58.999 58.999 59.662 -0.663 RESID 466 (S): CB 63.431 63.431 63.706 -0.275 RESID 466 (S): H 6.897 6.897 7.803 -0.906 RESID 467 (M): N 121.282 121.282 118.878 2.404 RESID 467 (M): HA 4.133 4.133 4.684 -0.551 RESID 467 (M): CA 55.435 55.435 56.017 -0.582 RESID 467 (M): CB 33.206 33.206 34.129 -0.923 RESID 467 (M): H 6.766 6.766 7.373 -0.607 RESID 468 (E): N 122.864 122.864 122.009 0.855 RESID 468 (E): HA 3.754 3.754 4.192 -0.438 RESID 468 (E): CA 58.708 58.708 58.096 0.612 RESID 468 (E): CB 29.457 29.457 28.099 1.358 RESID 468 (E): H 8.455 8.455 8.812 -0.357 RESID 469 (G): N 112.643 112.643 107.071 5.572 RESID 469 (G): CA 45.398 45.398 45.657 -0.259 RESID 469 (G): H 8.893 8.893 8.161 0.732 RESID 470 (L): N 118.167 118.167 118.816 -0.649 RESID 470 (L): HA 3.862 3.862 4.436 -0.574 RESID 470 (L): CA 54.284 54.284 53.154 1.130 RESID 470 (L): CB 42.923 42.923 41.387 1.536 RESID 470 (L): H 7.642 7.642 7.211 0.431 RESID 471 (R): N 115.958 115.958 118.706 -2.748 RESID 471 (R): HA 4.328 4.328 4.051 0.277 RESID 471 (R): CA 58.357 58.357 57.914 0.442 RESID 471 (R): CB 30.183 30.183 29.912 0.271 RESID 471 (R): H 7.256 7.256 7.778 -0.522 RESID 472 (H): N 113.710 113.710 112.897 0.813 RESID 472 (H): HA 4.635 4.635 4.668 -0.033 RESID 472 (H): CA 56.199 56.199 55.313 0.886 RESID 472 (H): CB 30.157 30.157 29.288 0.869 RESID 472 (H): H 8.410 8.410 8.122 0.288 RESID 473 (H): N 122.456 122.456 119.776 2.680 RESID 473 (H): HA 4.418 4.418 4.423 -0.005 RESID 473 (H): CA 55.485 55.485 55.886 -0.401 RESID 473 (H): CB 31.291 31.291 30.329 0.962 RESID 473 (H): H 6.899 6.899 7.210 -0.311 RESID 474 (S): N 117.590 117.590 115.332 2.258 RESID 474 (S): HA 5.065 5.065 4.854 0.211 RESID 474 (S): CA 55.164 55.164 55.117 0.047 RESID 474 (S): CB 64.749 64.749 65.356 -0.607 RESID 474 (S): H 8.600 8.600 8.205 0.395 RESID 475 (P): HA 4.258 4.258 4.095 0.163 RESID 475 (P): CA 62.975 62.975 62.485 0.490 RESID 475 (P): CB 31.696 31.696 31.447 0.249 RESID 476 (L): N 123.672 123.672 128.330 -4.658 RESID 476 (L): CB 44.146 44.146 42.964 1.182 RESID 476 (L): H 8.843 8.843 8.780 0.063 RESID 477 (M): N 122.428 122.428 116.701 5.727 RESID 477 (M): HA 4.918 4.918 4.146 0.772 RESID 477 (M): CA 54.604 54.604 56.809 -2.205 RESID 477 (M): CB 34.225 34.225 33.440 0.785 RESID 477 (M): H 8.564 8.564 8.702 -0.138 RESID 478 (R): N 123.419 123.419 122.550 0.869 RESID 478 (R): CB 32.024 32.024 33.034 -1.010 RESID 478 (R): H 8.825 8.825 8.396 0.429 RESID 481 (K): N 122.000 122.000 120.101 1.899 RESID 481 (K): H 8.284 8.284 8.429 -0.145 RESID 482 (N): N 119.466 119.466 118.022 1.444 RESID 482 (N): H 8.379 8.379 8.305 0.074 RESID 483 (R): N 121.400 121.400 121.266 0.134 RESID 483 (R): H 8.302 8.302 8.746 -0.444 RESID 485 (S): N 115.800 115.800 116.905 -1.105 RESID 485 (S): H 8.112 8.112 8.488 -0.376 N HA C CA CB H RESID 428 (P): ----- -0.183 ----- 0.659 -0.261 ----- RESID 429 (Y): -0.735 0.031 ----- -0.413 -1.146 -0.293 RESID 430 (L): 1.434 -0.445 ----- 0.537 -2.021 -0.672 RESID 431 (E): -4.069 ----- ----- ----- ----- -0.319 RESID 432 (D): ----- -0.156 ----- -1.537 0.042 ----- RESID 433 (S): 2.548 -0.112 ----- 1.014 1.277 0.146 RESID 434 (L): 0.577 0.290 ----- -1.551 0.777 0.855 RESID 435 (C): -3.070 -0.485 ----- 0.451 3.647 0.126 RESID 436 (H): 2.863 -0.225 ----- 0.781 1.789 0.447 RESID 437 (I): 3.832 -0.185 ----- 0.248 -4.414 1.323 RESID 438 (C): 5.374 -0.120 ----- ----- 2.209 0.647 RESID 439 (S): 0.750 0.082 ----- 0.565 1.569 -1.128 RESID 440 (S): -0.752 0.142 ----- -1.555 1.601 0.120 RESID 441 (Q): 0.292 0.302 ----- -0.286 1.309 -0.067 RESID 442 (P): ----- 0.107 ----- 0.152 1.272 ----- RESID 443 (G): 3.557 ----- ----- 1.307 ----- 0.848 RESID 444 (P): ----- 0.254 ----- -1.042 0.801 ----- RESID 445 (F): 0.617 -0.274 ----- -0.492 -3.031 0.129 RESID 446 (F): 4.460 -0.303 ----- 0.780 -1.560 0.192 RESID 447 (C): 4.251 -0.168 ----- 1.393 0.729 0.236 RESID 448 (R): 1.247 -0.294 ----- -1.214 0.375 0.062 RESID 449 (D): 3.894 -0.537 ----- 2.227 1.540 0.702 RESID 450 (Q): 5.910 -0.202 ----- 0.606 0.479 -0.153 RESID 451 (V): 0.234 0.015 ----- 1.535 -0.224 0.826 RESID 452 (C): 2.411 -0.333 ----- 0.514 2.794 0.479 RESID 453 (F): 9.647 0.235 ----- 0.352 0.659 -0.370 RESID 454 (K): -1.696 0.083 ----- 0.223 1.099 -0.824 RESID 455 (Y): 0.659 -0.043 ----- -0.025 -0.060 -1.390 RESID 456 (F): 0.620 1.265 ----- 0.206 1.015 0.345 RESID 457 (C): 2.537 0.168 ----- 1.230 1.175 0.837 RESID 458 (R): -0.981 -0.124 ----- 1.909 0.758 0.364 RESID 459 (S): 1.051 0.315 ----- 1.123 -0.007 0.322 RESID 460 (C): 9.221 0.440 ----- 7.115 4.444 2.049 RESID 461 (W): -2.668 -0.800 ----- 2.034 -1.176 1.340 RESID 462 (H): 3.802 -0.187 ----- 0.663 1.030 0.603 RESID 463 (W): 3.668 -0.463 ----- 3.018 0.095 0.699 RESID 464 (R): 3.086 -1.074 ----- 1.811 -0.235 0.930 RESID 465 (H): -6.672 -0.838 ----- 3.472 -5.142 -0.127 RESID 466 (S): -3.136 0.026 ----- -0.663 -0.275 -0.906 RESID 467 (M): 2.404 -0.551 ----- -0.582 -0.923 -0.607 RESID 468 (E): 0.855 -0.438 ----- 0.612 1.358 -0.357 RESID 469 (G): 5.572 ----- ----- -0.259 ----- 0.732 RESID 470 (L): -0.649 -0.574 ----- 1.130 1.536 0.431 RESID 471 (R): -2.748 0.277 ----- 0.442 0.271 -0.522 RESID 472 (H): 0.813 -0.033 ----- 0.886 0.869 0.288 RESID 473 (H): 2.680 -0.005 ----- -0.401 0.962 -0.311 RESID 474 (S): 2.258 0.211 ----- 0.047 -0.607 0.395 RESID 475 (P): ----- 0.163 ----- 0.490 0.249 ----- RESID 476 (L): -4.658 ----- ----- ----- 1.182 0.063 RESID 477 (M): 5.727 0.772 ----- -2.205 0.785 -0.138 RESID 478 (R): 0.869 ----- ----- ----- -1.010 0.429 RESID 481 (K): 1.899 ----- ----- ----- ----- -0.145 RESID 482 (N): 1.444 ----- ----- ----- ----- 0.074 RESID 483 (R): 0.134 ----- ----- ----- ----- -0.444 RESID 485 (S): -1.105 ----- ----- ----- ----- -0.376 DATA CS_STAT_INFO N RMS: 3.488 ppm Count: 51 Average Difference: -1.451 +/- 3.204 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 51 Average Difference: 0.118 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.589 ppm Count: 48 Average Difference: -0.550 +/- 1.507 ppm DATA CS_STAT_INFO CB RMS: 1.715 ppm Count: 49 Average Difference: -0.350 +/- 1.697 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 51 Average Difference: -0.153 +/- 0.646 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 124.989 0.790 RESID 427 (D): HA 4.829 4.829 5.239 -0.410 RESID 427 (D): CA 52.150 52.150 52.989 -0.839 RESID 427 (D): CB 41.537 41.537 43.574 -2.037 RESID 427 (D): H 8.293 8.293 8.640 -0.347 RESID 428 (P): HA 4.229 4.229 4.549 -0.320 RESID 428 (P): CA 63.337 63.337 62.592 0.745 RESID 428 (P): CB 32.019 32.019 32.628 -0.609 RESID 429 (Y): N 119.152 119.152 116.018 3.134 RESID 429 (Y): HA 4.421 4.421 4.734 -0.313 RESID 429 (Y): CA 57.961 57.961 57.792 0.169 RESID 429 (Y): CB 37.968 37.968 38.767 -0.799 RESID 429 (Y): H 8.136 8.136 8.135 0.001 RESID 430 (L): N 122.733 122.733 121.226 1.507 RESID 430 (L): HA 4.205 4.205 4.664 -0.459 RESID 430 (L): CA 54.950 54.950 53.743 1.207 RESID 430 (L): CB 42.474 42.474 45.414 -2.940 RESID 430 (L): H 7.596 7.596 7.285 0.311 RESID 431 (E): N 120.614 120.614 119.262 1.352 RESID 431 (E): H 8.157 8.157 8.650 -0.493 RESID 432 (D): HA 4.387 4.387 4.575 -0.188 RESID 432 (D): CA 54.365 54.365 55.171 -0.806 RESID 432 (D): CB 41.027 41.027 40.816 0.211 RESID 433 (S): N 116.511 116.511 112.118 4.393 RESID 433 (S): HA 4.222 4.222 4.140 0.082 RESID 433 (S): CA 57.811 57.811 58.238 -0.427 RESID 433 (S): CB 64.342 64.342 62.839 1.504 RESID 433 (S): H 7.926 7.926 7.838 0.088 RESID 434 (L): N 124.239 124.239 122.217 2.022 RESID 434 (L): HA 4.301 4.301 4.272 0.029 RESID 434 (L): CA 54.780 54.780 55.004 -0.224 RESID 434 (L): CB 43.682 43.682 43.491 0.191 RESID 434 (L): H 8.161 8.161 7.215 0.946 RESID 435 (C): N 121.658 121.658 123.798 -2.140 RESID 435 (C): HA 3.767 3.767 4.362 -0.595 RESID 435 (C): CA 60.505 60.505 60.179 0.326 RESID 435 (C): CB 31.833 31.833 27.551 4.282 RESID 435 (C): H 8.341 8.341 8.110 0.231 RESID 436 (H): N 129.654 129.654 127.354 2.300 RESID 436 (H): HA 4.436 4.436 4.530 -0.094 RESID 436 (H): CA 58.775 58.775 57.880 0.895 RESID 436 (H): CB 32.431 32.431 30.159 2.272 RESID 436 (H): H 9.087 9.087 8.419 0.668 RESID 437 (I): N 121.647 121.647 118.618 3.029 RESID 437 (I): HA 4.122 4.122 4.196 -0.074 RESID 437 (I): CA 61.632 61.632 61.734 -0.102 RESID 437 (I): CB 35.149 35.149 39.620 -4.471 RESID 437 (I): H 9.294 9.294 8.070 1.224 RESID 438 (C): N 118.756 118.756 114.736 4.020 RESID 438 (C): HA 4.719 4.719 4.852 -0.133 RESID 438 (C): CB 31.931 31.931 30.097 1.834 RESID 438 (C): H 8.503 8.503 7.902 0.601 RESID 439 (S): N 116.341 116.341 114.188 2.153 RESID 439 (S): HA 4.348 4.348 4.132 0.216 RESID 439 (S): CA 60.131 60.131 59.634 0.497 RESID 439 (S): CB 62.642 62.642 61.182 1.460 RESID 439 (S): H 7.561 7.561 8.203 -0.642 RESID 440 (S): N 113.455 113.455 115.153 -1.698 RESID 440 (S): HA 4.777 4.777 4.268 0.509 RESID 440 (S): CA 58.703 58.703 59.691 -0.988 RESID 440 (S): CB 65.681 65.681 63.588 2.093 RESID 440 (S): H 8.272 8.272 8.371 -0.099 RESID 441 (Q): N 118.674 118.674 117.150 1.524 RESID 441 (Q): HA 4.865 4.865 4.700 0.165 RESID 441 (Q): CA 52.802 52.802 52.873 -0.071 RESID 441 (Q): CB 30.560 30.560 29.327 1.233 RESID 441 (Q): H 7.355 7.355 7.568 -0.213 RESID 442 (P): HA 4.349 4.349 4.286 0.063 RESID 442 (P): CA 63.693 63.693 62.991 0.702 RESID 442 (P): CB 32.549 32.549 30.597 1.952 RESID 443 (G): N 110.126 110.126 108.253 1.873 RESID 443 (G): CA 46.097 46.097 44.514 1.583 RESID 443 (G): H 8.819 8.819 7.590 1.229 RESID 444 (P): HA 4.387 4.387 4.188 0.199 RESID 444 (P): CA 63.025 63.025 63.922 -0.896 RESID 444 (P): CB 32.737 32.737 31.875 0.862 RESID 445 (F): N 116.262 116.262 116.501 -0.239 RESID 445 (F): HA 4.962 4.962 5.406 -0.444 RESID 445 (F): CA 56.014 56.014 56.294 -0.280 RESID 445 (F): CB 40.028 40.028 42.998 -2.970 RESID 445 (F): H 8.066 8.066 7.691 0.375 RESID 446 (F): N 126.081 126.081 121.154 4.927 RESID 446 (F): HA 5.050 5.050 5.345 -0.294 RESID 446 (F): CA 56.775 56.775 56.576 0.199 RESID 446 (F): CB 41.731 41.731 43.362 -1.631 RESID 446 (F): H 9.446 9.446 8.687 0.759 RESID 447 (C): N 128.746 128.746 124.339 4.407 RESID 447 (C): HA 4.874 4.874 4.935 -0.061 RESID 447 (C): CA 58.263 58.263 57.205 1.058 RESID 447 (C): CB 30.994 30.994 30.384 0.610 RESID 447 (C): H 7.729 7.729 7.716 0.013 RESID 448 (R): N 125.530 125.530 125.038 0.492 RESID 448 (R): HA 4.080 4.080 4.597 -0.517 RESID 448 (R): CA 55.854 55.854 55.520 0.334 RESID 448 (R): CB 31.200 31.200 30.760 0.440 RESID 448 (R): H 8.783 8.783 8.751 0.032 RESID 449 (D): N 123.969 123.969 119.412 4.557 RESID 449 (D): HA 4.155 4.155 4.420 -0.265 RESID 449 (D): CA 56.118 56.118 54.660 1.458 RESID 449 (D): CB 43.634 43.634 42.225 1.409 RESID 449 (D): H 8.117 8.117 7.264 0.853 RESID 450 (Q): N 125.410 125.410 120.744 4.666 RESID 450 (Q): HA 3.832 3.832 4.081 -0.249 RESID 450 (Q): CA 59.127 59.127 58.223 0.904 RESID 450 (Q): CB 28.699 28.699 28.930 -0.231 RESID 450 (Q): H 8.670 8.670 8.713 -0.043 RESID 451 (V): N 113.164 113.164 113.883 -0.719 RESID 451 (V): HA 4.240 4.240 4.208 0.032 RESID 451 (V): CA 63.199 63.199 63.930 -0.731 RESID 451 (V): CB 31.439 31.439 32.539 -1.100 RESID 451 (V): H 8.591 8.591 7.840 0.751 RESID 452 (C): N 120.986 120.986 118.026 2.960 RESID 452 (C): HA 4.502 4.502 4.623 -0.121 RESID 452 (C): CA 60.474 60.474 59.678 0.796 RESID 452 (C): CB 31.715 31.715 27.384 4.331 RESID 452 (C): H 7.963 7.963 7.481 0.482 RESID 453 (F): N 129.406 129.406 119.897 9.509 RESID 453 (F): HA 4.121 4.121 4.056 0.065 RESID 453 (F): CA 59.700 59.700 59.245 0.455 RESID 453 (F): CB 38.328 38.328 37.482 0.846 RESID 453 (F): H 7.880 7.880 8.003 -0.123 RESID 454 (K): N 113.628 113.628 115.079 -1.451 RESID 454 (K): HA 4.423 4.423 4.326 0.097 RESID 454 (K): CA 54.050 54.050 53.525 0.525 RESID 454 (K): CB 37.833 37.833 36.308 1.525 RESID 454 (K): H 6.384 6.384 7.033 -0.649 RESID 455 (Y): N 117.756 117.756 117.027 0.729 RESID 455 (Y): HA 5.111 5.111 4.986 0.125 RESID 455 (Y): CA 58.616 58.616 59.091 -0.475 RESID 455 (Y): CB 39.956 39.956 39.722 0.234 RESID 455 (Y): H 7.100 7.100 8.706 -1.606 RESID 456 (F): N 117.529 117.529 116.944 0.585 RESID 456 (F): HA 6.342 6.342 5.120 1.222 RESID 456 (F): CA 57.017 57.017 56.850 0.167 RESID 456 (F): CB 45.138 45.138 44.296 0.842 RESID 456 (F): H 9.527 9.527 8.943 0.584 RESID 457 (C): N 119.575 119.575 116.654 2.921 RESID 457 (C): HA 5.435 5.435 5.288 0.147 RESID 457 (C): CA 58.044 58.044 56.054 1.990 RESID 457 (C): CB 32.277 32.277 31.724 0.553 RESID 457 (C): H 9.710 9.710 8.755 0.955 RESID 458 (R): N 120.479 120.479 120.982 -0.503 RESID 458 (R): HA 3.750 3.750 3.870 -0.120 RESID 458 (R): CA 60.863 60.863 59.119 1.744 RESID 458 (R): CB 30.407 30.407 29.130 1.277 RESID 458 (R): H 9.300 9.300 9.037 0.263 RESID 459 (S): N 114.502 114.502 115.562 -1.060 RESID 459 (S): HA 4.424 4.424 4.046 0.378 RESID 459 (S): CA 62.116 62.116 60.885 1.231 RESID 459 (S): CB 62.828 62.828 63.236 -0.408 RESID 459 (S): H 8.482 8.482 7.939 0.543 RESID 460 (C): N 126.957 126.957 116.999 9.958 RESID 460 (C): HA 4.402 4.402 4.102 0.300 RESID 460 (C): CA 65.041 65.041 58.654 6.387 RESID 460 (C): CB 30.694 30.694 26.277 4.417 RESID 460 (C): H 9.474 9.474 7.342 2.132 RESID 461 (W): N 121.032 121.032 124.113 -3.081 RESID 461 (W): HA 3.259 3.259 4.196 -0.937 RESID 461 (W): CA 62.794 62.794 60.999 1.795 RESID 461 (W): CB 27.672 27.672 28.915 -1.242 RESID 461 (W): H 9.553 9.553 8.484 1.069 RESID 462 (H): N 119.358 119.358 114.818 4.540 RESID 462 (H): HA 4.280 4.280 4.623 -0.343 RESID 462 (H): CA 59.828 59.828 58.787 1.041 RESID 462 (H): CB 30.330 30.330 29.181 1.149 RESID 462 (H): H 8.007 8.007 7.485 0.522 RESID 463 (W): N 121.005 121.005 117.369 3.636 RESID 463 (W): HA 4.179 4.179 4.675 -0.496 RESID 463 (W): CA 60.915 60.915 57.702 3.213 RESID 463 (W): CB 28.556 28.556 28.822 -0.266 RESID 463 (W): H 8.146 8.146 7.446 0.700 RESID 464 (R): N 117.937 117.937 115.390 2.547 RESID 464 (R): HA 3.160 3.160 4.336 -1.176 RESID 464 (R): CA 57.153 57.153 55.879 1.274 RESID 464 (R): CB 29.998 29.998 30.922 -0.923 RESID 464 (R): H 8.136 8.136 7.366 0.770 RESID 465 (H): N 109.139 109.139 117.988 -8.849 RESID 465 (H): HA 3.729 3.729 4.378 -0.649 RESID 465 (H): CA 58.797 58.797 56.175 2.622 RESID 465 (H): CB 25.377 25.377 29.511 -4.134 RESID 465 (H): H 7.359 7.359 8.168 -0.809 RESID 466 (S): N 112.123 112.123 114.245 -2.122 RESID 466 (S): HA 4.273 4.273 4.400 -0.127 RESID 466 (S): CA 58.999 58.999 59.175 -0.176 RESID 466 (S): CB 63.431 63.431 63.315 0.116 RESID 466 (S): H 6.897 6.897 8.353 -1.456 RESID 467 (M): N 121.282 121.282 120.011 1.271 RESID 467 (M): HA 4.133 4.133 4.823 -0.690 RESID 467 (M): CA 55.435 55.435 54.734 0.701 RESID 467 (M): CB 33.206 33.206 34.895 -1.689 RESID 467 (M): H 6.766 6.766 7.394 -0.628 RESID 468 (E): N 122.864 122.864 120.984 1.880 RESID 468 (E): HA 3.754 3.754 4.194 -0.440 RESID 468 (E): CA 58.708 58.708 57.990 0.718 RESID 468 (E): CB 29.457 29.457 29.226 0.231 RESID 468 (E): H 8.455 8.455 8.945 -0.490 RESID 469 (G): N 112.643 112.643 105.529 7.114 RESID 469 (G): CA 45.398 45.398 45.687 -0.289 RESID 469 (G): H 8.893 8.893 8.114 0.779 RESID 470 (L): N 118.167 118.167 117.646 0.521 RESID 470 (L): HA 3.862 3.862 4.037 -0.175 RESID 470 (L): CA 54.284 54.284 54.007 0.277 RESID 470 (L): CB 42.923 42.923 42.111 0.812 RESID 470 (L): H 7.642 7.642 7.528 0.114 RESID 471 (R): N 115.958 115.958 119.785 -3.827 RESID 471 (R): HA 4.328 4.328 4.162 0.166 RESID 471 (R): CA 58.357 58.357 57.912 0.445 RESID 471 (R): CB 30.183 30.183 29.670 0.513 RESID 471 (R): H 7.256 7.256 7.641 -0.385 RESID 472 (H): N 113.710 113.710 115.087 -1.377 RESID 472 (H): HA 4.635 4.635 4.746 -0.111 RESID 472 (H): CA 56.199 56.199 55.002 1.197 RESID 472 (H): CB 30.157 30.157 28.980 1.177 RESID 472 (H): H 8.410 8.410 7.815 0.595 RESID 473 (H): N 122.456 122.456 121.193 1.263 RESID 473 (H): HA 4.418 4.418 4.471 -0.053 RESID 473 (H): CA 55.485 55.485 56.185 -0.700 RESID 473 (H): CB 31.291 31.291 30.571 0.720 RESID 473 (H): H 6.899 6.899 7.350 -0.451 RESID 474 (S): N 117.590 117.590 116.596 0.994 RESID 474 (S): HA 5.065 5.065 4.901 0.164 RESID 474 (S): CA 55.164 55.164 56.083 -0.919 RESID 474 (S): CB 64.749 64.749 65.484 -0.735 RESID 474 (S): H 8.600 8.600 8.536 0.064 RESID 475 (P): HA 4.258 4.258 4.369 -0.111 RESID 475 (P): CA 62.975 62.975 62.613 0.362 RESID 475 (P): CB 31.696 31.696 32.060 -0.364 RESID 476 (L): N 123.672 123.672 122.136 1.536 RESID 476 (L): CB 44.146 44.146 46.179 -2.033 RESID 476 (L): H 8.843 8.843 8.239 0.604 RESID 477 (M): N 122.428 122.428 119.699 2.729 RESID 477 (M): HA 4.918 4.918 4.875 0.043 RESID 477 (M): CA 54.604 54.604 54.302 0.302 RESID 477 (M): CB 34.225 34.225 35.237 -1.012 RESID 477 (M): H 8.564 8.564 8.344 0.220 RESID 478 (R): N 123.419 123.419 122.450 0.969 RESID 478 (R): CB 32.024 32.024 30.350 1.674 RESID 478 (R): H 8.825 8.825 8.743 0.082 RESID 481 (K): N 122.000 122.000 120.811 1.189 RESID 481 (K): H 8.284 8.284 8.568 -0.284 RESID 482 (N): N 119.466 119.466 120.536 -1.070 RESID 482 (N): H 8.379 8.379 8.599 -0.220 RESID 483 (R): N 121.400 121.400 120.409 0.991 RESID 483 (R): H 8.302 8.302 8.091 0.211 RESID 485 (S): N 115.800 115.800 113.107 2.693 RESID 485 (S): H 8.112 8.112 7.705 0.407 N HA C CA CB H RESID 428 (P): ----- -0.320 ----- 0.745 -0.609 ----- RESID 429 (Y): 3.134 -0.313 ----- 0.169 -0.799 0.001 RESID 430 (L): 1.507 -0.459 ----- 1.207 -2.940 0.311 RESID 431 (E): 1.352 ----- ----- ----- ----- -0.493 RESID 432 (D): ----- -0.188 ----- -0.806 0.211 ----- RESID 433 (S): 4.393 0.082 ----- -0.427 1.504 0.088 RESID 434 (L): 2.022 0.029 ----- -0.224 0.191 0.946 RESID 435 (C): -2.140 -0.595 ----- 0.326 4.282 0.231 RESID 436 (H): 2.300 -0.094 ----- 0.895 2.272 0.668 RESID 437 (I): 3.029 -0.074 ----- -0.102 -4.471 1.224 RESID 438 (C): 4.020 -0.133 ----- ----- 1.834 0.601 RESID 439 (S): 2.153 0.216 ----- 0.497 1.460 -0.642 RESID 440 (S): -1.698 0.509 ----- -0.988 2.093 -0.099 RESID 441 (Q): 1.524 0.165 ----- -0.071 1.233 -0.213 RESID 442 (P): ----- 0.063 ----- 0.702 1.952 ----- RESID 443 (G): 1.873 ----- ----- 1.583 ----- 1.229 RESID 444 (P): ----- 0.199 ----- -0.896 0.862 ----- RESID 445 (F): -0.239 -0.444 ----- -0.280 -2.970 0.375 RESID 446 (F): 4.927 -0.294 ----- 0.199 -1.631 0.759 RESID 447 (C): 4.407 -0.061 ----- 1.058 0.610 0.013 RESID 448 (R): 0.492 -0.517 ----- 0.334 0.440 0.032 RESID 449 (D): 4.557 -0.265 ----- 1.458 1.409 0.853 RESID 450 (Q): 4.666 -0.249 ----- 0.904 -0.231 -0.043 RESID 451 (V): -0.719 0.032 ----- -0.731 -1.100 0.751 RESID 452 (C): 2.960 -0.121 ----- 0.796 4.331 0.482 RESID 453 (F): 9.509 0.065 ----- 0.455 0.846 -0.123 RESID 454 (K): -1.451 0.097 ----- 0.525 1.525 -0.649 RESID 455 (Y): 0.729 0.125 ----- -0.475 0.234 -1.606 RESID 456 (F): 0.585 1.222 ----- 0.167 0.842 0.584 RESID 457 (C): 2.921 0.147 ----- 1.990 0.553 0.955 RESID 458 (R): -0.503 -0.120 ----- 1.744 1.277 0.263 RESID 459 (S): -1.060 0.378 ----- 1.231 -0.408 0.543 RESID 460 (C): 9.958 0.300 ----- 6.387 4.417 2.132 RESID 461 (W): -3.081 -0.937 ----- 1.795 -1.242 1.069 RESID 462 (H): 4.540 -0.343 ----- 1.041 1.149 0.522 RESID 463 (W): 3.636 -0.496 ----- 3.213 -0.266 0.700 RESID 464 (R): 2.547 -1.176 ----- 1.274 -0.923 0.770 RESID 465 (H): -8.849 -0.649 ----- 2.622 -4.134 -0.809 RESID 466 (S): -2.122 -0.127 ----- -0.176 0.116 -1.456 RESID 467 (M): 1.271 -0.690 ----- 0.701 -1.689 -0.628 RESID 468 (E): 1.880 -0.440 ----- 0.718 0.231 -0.490 RESID 469 (G): 7.114 ----- ----- -0.289 ----- 0.779 RESID 470 (L): 0.521 -0.175 ----- 0.277 0.812 0.114 RESID 471 (R): -3.827 0.166 ----- 0.445 0.513 -0.385 RESID 472 (H): -1.377 -0.111 ----- 1.197 1.177 0.595 RESID 473 (H): 1.263 -0.053 ----- -0.700 0.720 -0.451 RESID 474 (S): 0.994 0.164 ----- -0.919 -0.735 0.064 RESID 475 (P): ----- -0.111 ----- 0.362 -0.364 ----- RESID 476 (L): 1.536 ----- ----- ----- -2.033 0.604 RESID 477 (M): 2.729 0.043 ----- 0.302 -1.012 0.220 RESID 478 (R): 0.969 ----- ----- ----- 1.674 0.082 RESID 481 (K): 1.189 ----- ----- ----- ----- -0.284 RESID 482 (N): -1.070 ----- ----- ----- ----- -0.220 RESID 483 (R): 0.991 ----- ----- ----- ----- 0.211 RESID 485 (S): 2.693 ----- ----- ----- ----- 0.407 DATA CS_STAT_INFO N RMS: 3.470 ppm Count: 51 Average Difference: -1.560 +/- 3.131 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 51 Average Difference: 0.150 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 48 Average Difference: -0.612 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.864 ppm Count: 49 Average Difference: -0.228 +/- 1.869 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 51 Average Difference: -0.201 +/- 0.679 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 126.248 -0.469 RESID 427 (D): HA 4.829 4.829 5.256 -0.427 RESID 427 (D): CA 52.150 52.150 53.266 -1.116 RESID 427 (D): CB 41.537 41.537 43.265 -1.728 RESID 427 (D): H 8.293 8.293 8.701 -0.408 RESID 428 (P): HA 4.229 4.229 4.585 -0.356 RESID 428 (P): CA 63.337 63.337 62.739 0.598 RESID 428 (P): CB 32.019 32.019 33.468 -1.449 RESID 429 (Y): N 119.152 119.152 119.070 0.082 RESID 429 (Y): HA 4.421 4.421 4.606 -0.185 RESID 429 (Y): CA 57.961 57.961 58.033 -0.072 RESID 429 (Y): CB 37.968 37.968 39.258 -1.290 RESID 429 (Y): H 8.136 8.136 8.273 -0.137 RESID 430 (L): N 122.733 122.733 124.345 -1.612 RESID 430 (L): HA 4.205 4.205 4.199 0.006 RESID 430 (L): CA 54.950 54.950 57.156 -2.206 RESID 430 (L): CB 42.474 42.474 41.323 1.151 RESID 430 (L): H 7.596 7.596 8.095 -0.499 RESID 431 (E): N 120.614 120.614 114.452 6.162 RESID 431 (E): H 8.157 8.157 8.546 -0.389 RESID 432 (D): HA 4.387 4.387 4.535 -0.148 RESID 432 (D): CA 54.365 54.365 53.805 0.560 RESID 432 (D): CB 41.027 41.027 41.739 -0.712 RESID 433 (S): N 116.511 116.511 112.833 3.678 RESID 433 (S): HA 4.222 4.222 4.426 -0.204 RESID 433 (S): CA 57.811 57.811 57.770 0.041 RESID 433 (S): CB 64.342 64.342 65.732 -1.390 RESID 433 (S): H 7.926 7.926 7.561 0.365 RESID 434 (L): N 124.239 124.239 121.087 3.152 RESID 434 (L): HA 4.301 4.301 4.628 -0.327 RESID 434 (L): CA 54.780 54.780 54.160 0.619 RESID 434 (L): CB 43.682 43.682 45.487 -1.806 RESID 434 (L): H 8.161 8.161 7.306 0.855 RESID 435 (C): N 121.658 121.658 121.744 -0.086 RESID 435 (C): HA 3.767 3.767 4.371 -0.604 RESID 435 (C): CA 60.505 60.505 60.356 0.149 RESID 435 (C): CB 31.833 31.833 27.590 4.243 RESID 435 (C): H 8.341 8.341 8.341 -0.000 RESID 436 (H): N 129.654 129.654 126.490 3.164 RESID 436 (H): HA 4.436 4.436 4.647 -0.211 RESID 436 (H): CA 58.775 58.775 57.821 0.954 RESID 436 (H): CB 32.431 32.431 30.462 1.968 RESID 436 (H): H 9.087 9.087 8.558 0.529 RESID 437 (I): N 121.647 121.647 119.421 2.226 RESID 437 (I): HA 4.122 4.122 4.209 -0.087 RESID 437 (I): CA 61.632 61.632 61.697 -0.065 RESID 437 (I): CB 35.149 35.149 39.618 -4.469 RESID 437 (I): H 9.294 9.294 7.959 1.335 RESID 438 (C): N 118.756 118.756 115.043 3.713 RESID 438 (C): HA 4.719 4.719 4.841 -0.122 RESID 438 (C): CB 31.931 31.931 29.488 2.443 RESID 438 (C): H 8.503 8.503 7.904 0.599 RESID 439 (S): N 116.341 116.341 116.179 0.162 RESID 439 (S): HA 4.348 4.348 4.129 0.219 RESID 439 (S): CA 60.131 60.131 59.816 0.315 RESID 439 (S): CB 62.642 62.642 61.302 1.340 RESID 439 (S): H 7.561 7.561 8.771 -1.210 RESID 440 (S): N 113.455 113.455 114.689 -1.234 RESID 440 (S): HA 4.777 4.777 4.459 0.318 RESID 440 (S): CA 58.703 58.703 59.817 -1.114 RESID 440 (S): CB 65.681 65.681 64.372 1.309 RESID 440 (S): H 8.272 8.272 8.135 0.137 RESID 441 (Q): N 118.674 118.674 118.608 0.066 RESID 441 (Q): HA 4.865 4.865 4.746 0.119 RESID 441 (Q): CA 52.802 52.802 52.646 0.156 RESID 441 (Q): CB 30.560 30.560 29.777 0.783 RESID 441 (Q): H 7.355 7.355 7.458 -0.103 RESID 442 (P): HA 4.349 4.349 4.292 0.057 RESID 442 (P): CA 63.693 63.693 63.422 0.271 RESID 442 (P): CB 32.549 32.549 31.783 0.766 RESID 443 (G): N 110.126 110.126 106.396 3.730 RESID 443 (G): CA 46.097 46.097 44.826 1.271 RESID 443 (G): H 8.819 8.819 8.060 0.759 RESID 444 (P): HA 4.387 4.387 4.176 0.211 RESID 444 (P): CA 63.025 63.025 63.967 -0.942 RESID 444 (P): CB 32.737 32.737 31.700 1.037 RESID 445 (F): N 116.262 116.262 117.327 -1.065 RESID 445 (F): HA 4.962 4.962 5.554 -0.592 RESID 445 (F): CA 56.014 56.014 55.775 0.239 RESID 445 (F): CB 40.028 40.028 42.929 -2.901 RESID 445 (F): H 8.066 8.066 7.961 0.105 RESID 446 (F): N 126.081 126.081 120.629 5.452 RESID 446 (F): HA 5.050 5.050 5.434 -0.384 RESID 446 (F): CA 56.775 56.775 56.760 0.015 RESID 446 (F): CB 41.731 41.731 42.791 -1.060 RESID 446 (F): H 9.446 9.446 8.469 0.977 RESID 447 (C): N 128.746 128.746 124.508 4.238 RESID 447 (C): HA 4.874 4.874 5.042 -0.168 RESID 447 (C): CA 58.263 58.263 56.891 1.372 RESID 447 (C): CB 30.994 30.994 30.644 0.350 RESID 447 (C): H 7.729 7.729 7.811 -0.082 RESID 448 (R): N 125.530 125.530 124.348 1.182 RESID 448 (R): HA 4.080 4.080 4.957 -0.877 RESID 448 (R): CA 55.854 55.854 55.780 0.074 RESID 448 (R): CB 31.200 31.200 30.259 0.941 RESID 448 (R): H 8.783 8.783 8.517 0.266 RESID 449 (D): N 123.969 123.969 119.978 3.991 RESID 449 (D): HA 4.155 4.155 4.802 -0.647 RESID 449 (D): CA 56.118 56.118 52.980 3.138 RESID 449 (D): CB 43.634 43.634 43.946 -0.312 RESID 449 (D): H 8.117 8.117 8.385 -0.268 RESID 450 (Q): N 125.410 125.410 120.352 5.058 RESID 450 (Q): HA 3.832 3.832 4.188 -0.355 RESID 450 (Q): CA 59.127 59.127 57.870 1.257 RESID 450 (Q): CB 28.699 28.699 29.127 -0.428 RESID 450 (Q): H 8.670 8.670 8.641 0.029 RESID 451 (V): N 113.164 113.164 113.717 -0.553 RESID 451 (V): HA 4.240 4.240 4.261 -0.021 RESID 451 (V): CA 63.199 63.199 62.873 0.326 RESID 451 (V): CB 31.439 31.439 33.444 -2.005 RESID 451 (V): H 8.591 8.591 7.927 0.664 RESID 452 (C): N 120.986 120.986 115.048 5.938 RESID 452 (C): HA 4.502 4.502 5.002 -0.500 RESID 452 (C): CA 60.474 60.474 56.266 4.208 RESID 452 (C): CB 31.715 31.715 29.917 1.798 RESID 452 (C): H 7.963 7.963 7.357 0.606 RESID 453 (F): N 129.406 129.406 122.369 7.037 RESID 453 (F): HA 4.121 4.121 5.001 -0.880 RESID 453 (F): CA 59.700 59.700 56.978 2.722 RESID 453 (F): CB 38.328 38.328 39.734 -1.406 RESID 453 (F): H 7.880 7.880 8.736 -0.856 RESID 454 (K): N 113.628 113.628 118.214 -4.586 RESID 454 (K): HA 4.423 4.423 4.281 0.142 RESID 454 (K): CA 54.050 54.050 54.002 0.048 RESID 454 (K): CB 37.833 37.833 34.973 2.860 RESID 454 (K): H 6.384 6.384 7.418 -1.034 RESID 455 (Y): N 117.756 117.756 116.926 0.830 RESID 455 (Y): HA 5.111 5.111 5.076 0.035 RESID 455 (Y): CA 58.616 58.616 58.883 -0.267 RESID 455 (Y): CB 39.956 39.956 39.605 0.351 RESID 455 (Y): H 7.100 7.100 8.465 -1.365 RESID 456 (F): N 117.529 117.529 117.639 -0.110 RESID 456 (F): HA 6.342 6.342 5.169 1.173 RESID 456 (F): CA 57.017 57.017 56.650 0.367 RESID 456 (F): CB 45.138 45.138 44.248 0.890 RESID 456 (F): H 9.527 9.527 9.165 0.362 RESID 457 (C): N 119.575 119.575 116.907 2.668 RESID 457 (C): HA 5.435 5.435 5.227 0.208 RESID 457 (C): CA 58.044 58.044 56.589 1.455 RESID 457 (C): CB 32.277 32.277 31.313 0.964 RESID 457 (C): H 9.710 9.710 8.952 0.758 RESID 458 (R): N 120.479 120.479 121.109 -0.630 RESID 458 (R): HA 3.750 3.750 3.853 -0.103 RESID 458 (R): CA 60.863 60.863 60.060 0.803 RESID 458 (R): CB 30.407 30.407 30.220 0.187 RESID 458 (R): H 9.300 9.300 8.911 0.389 RESID 459 (S): N 114.502 114.502 113.343 1.159 RESID 459 (S): HA 4.424 4.424 4.065 0.359 RESID 459 (S): CA 62.116 62.116 60.835 1.281 RESID 459 (S): CB 62.828 62.828 62.953 -0.125 RESID 459 (S): H 8.482 8.482 8.197 0.285 RESID 460 (C): N 126.957 126.957 117.673 9.284 RESID 460 (C): HA 4.402 4.402 3.940 0.462 RESID 460 (C): CA 65.041 65.041 58.056 6.985 RESID 460 (C): CB 30.694 30.694 26.397 4.297 RESID 460 (C): H 9.474 9.474 7.469 2.005 RESID 461 (W): N 121.032 121.032 123.614 -2.582 RESID 461 (W): HA 3.259 3.259 4.020 -0.761 RESID 461 (W): CA 62.794 62.794 60.738 2.056 RESID 461 (W): CB 27.672 27.672 28.996 -1.324 RESID 461 (W): H 9.553 9.553 8.566 0.987 RESID 462 (H): N 119.358 119.358 115.703 3.655 RESID 462 (H): HA 4.280 4.280 4.472 -0.192 RESID 462 (H): CA 59.828 59.828 58.718 1.111 RESID 462 (H): CB 30.330 30.330 29.247 1.083 RESID 462 (H): H 8.007 8.007 7.416 0.591 RESID 463 (W): N 121.005 121.005 118.084 2.921 RESID 463 (W): HA 4.179 4.179 4.604 -0.425 RESID 463 (W): CA 60.915 60.915 58.635 2.280 RESID 463 (W): CB 28.556 28.556 28.425 0.131 RESID 463 (W): H 8.146 8.146 7.496 0.650 RESID 464 (R): N 117.937 117.937 114.620 3.317 RESID 464 (R): HA 3.160 3.160 4.232 -1.072 RESID 464 (R): CA 57.153 57.153 55.490 1.663 RESID 464 (R): CB 29.998 29.998 30.169 -0.172 RESID 464 (R): H 8.136 8.136 7.155 0.981 RESID 465 (H): N 109.139 109.139 115.746 -6.607 RESID 465 (H): HA 3.729 3.729 4.620 -0.891 RESID 465 (H): CA 58.797 58.797 55.337 3.460 RESID 465 (H): CB 25.377 25.377 30.637 -5.260 RESID 465 (H): H 7.359 7.359 7.505 -0.146 RESID 466 (S): N 112.123 112.123 115.740 -3.617 RESID 466 (S): HA 4.273 4.273 4.211 0.062 RESID 466 (S): CA 58.999 58.999 59.944 -0.945 RESID 466 (S): CB 63.431 63.431 63.596 -0.165 RESID 466 (S): H 6.897 6.897 7.884 -0.987 RESID 467 (M): N 121.282 121.282 118.232 3.050 RESID 467 (M): HA 4.133 4.133 4.706 -0.573 RESID 467 (M): CA 55.435 55.435 55.568 -0.133 RESID 467 (M): CB 33.206 33.206 34.175 -0.969 RESID 467 (M): H 6.766 6.766 7.382 -0.616 RESID 468 (E): N 122.864 122.864 121.042 1.822 RESID 468 (E): HA 3.754 3.754 4.147 -0.393 RESID 468 (E): CA 58.708 58.708 57.486 1.222 RESID 468 (E): CB 29.457 29.457 28.546 0.911 RESID 468 (E): H 8.455 8.455 8.825 -0.370 RESID 469 (G): N 112.643 112.643 106.720 5.923 RESID 469 (G): CA 45.398 45.398 45.579 -0.181 RESID 469 (G): H 8.893 8.893 8.027 0.866 RESID 470 (L): N 118.167 118.167 118.790 -0.623 RESID 470 (L): HA 3.862 3.862 4.445 -0.583 RESID 470 (L): CA 54.284 54.284 53.667 0.617 RESID 470 (L): CB 42.923 42.923 42.319 0.604 RESID 470 (L): H 7.642 7.642 7.290 0.352 RESID 471 (R): N 115.958 115.958 119.173 -3.215 RESID 471 (R): HA 4.328 4.328 4.126 0.202 RESID 471 (R): CA 58.357 58.357 57.734 0.623 RESID 471 (R): CB 30.183 30.183 29.555 0.628 RESID 471 (R): H 7.256 7.256 8.433 -1.177 RESID 472 (H): N 113.710 113.710 114.044 -0.334 RESID 472 (H): HA 4.635 4.635 4.644 -0.009 RESID 472 (H): CA 56.199 56.199 55.568 0.631 RESID 472 (H): CB 30.157 30.157 29.099 1.058 RESID 472 (H): H 8.410 8.410 8.304 0.106 RESID 473 (H): N 122.456 122.456 120.973 1.483 RESID 473 (H): HA 4.418 4.418 4.295 0.123 RESID 473 (H): CA 55.485 55.485 56.377 -0.891 RESID 473 (H): CB 31.291 31.291 30.305 0.986 RESID 473 (H): H 6.899 6.899 7.071 -0.172 RESID 474 (S): N 117.590 117.590 115.979 1.611 RESID 474 (S): HA 5.065 5.065 4.890 0.175 RESID 474 (S): CA 55.164 55.164 55.834 -0.670 RESID 474 (S): CB 64.749 64.749 64.835 -0.086 RESID 474 (S): H 8.600 8.600 8.314 0.286 RESID 475 (P): HA 4.258 4.258 4.748 -0.490 RESID 475 (P): CA 62.975 62.975 62.170 0.805 RESID 475 (P): CB 31.696 31.696 31.783 -0.087 RESID 476 (L): N 123.672 123.672 124.127 -0.455 RESID 476 (L): CB 44.146 44.146 44.334 -0.188 RESID 476 (L): H 8.843 8.843 8.497 0.346 RESID 477 (M): N 122.428 122.428 118.903 3.525 RESID 477 (M): HA 4.918 4.918 4.799 0.119 RESID 477 (M): CA 54.604 54.604 55.764 -1.160 RESID 477 (M): CB 34.225 34.225 33.894 0.331 RESID 477 (M): H 8.564 8.564 8.488 0.076 RESID 478 (R): N 123.419 123.419 118.850 4.569 RESID 478 (R): CB 32.024 32.024 32.146 -0.122 RESID 478 (R): H 8.825 8.825 7.660 1.165 RESID 481 (K): N 122.000 122.000 120.632 1.368 RESID 481 (K): H 8.284 8.284 8.495 -0.211 RESID 482 (N): N 119.466 119.466 118.740 0.726 RESID 482 (N): H 8.379 8.379 8.533 -0.154 RESID 483 (R): N 121.400 121.400 120.388 1.012 RESID 483 (R): H 8.302 8.302 8.628 -0.326 RESID 485 (S): N 115.800 115.800 116.469 -0.669 RESID 485 (S): H 8.112 8.112 8.343 -0.231 N HA C CA CB H RESID 428 (P): ----- -0.356 ----- 0.598 -1.449 ----- RESID 429 (Y): 0.082 -0.185 ----- -0.072 -1.290 -0.137 RESID 430 (L): -1.612 0.006 ----- -2.206 1.151 -0.499 RESID 431 (E): 6.162 ----- ----- ----- ----- -0.389 RESID 432 (D): ----- -0.148 ----- 0.560 -0.712 ----- RESID 433 (S): 3.678 -0.204 ----- 0.041 -1.390 0.365 RESID 434 (L): 3.152 -0.327 ----- 0.619 -1.806 0.855 RESID 435 (C): -0.086 -0.604 ----- 0.149 4.243 -0.000 RESID 436 (H): 3.164 -0.211 ----- 0.954 1.968 0.529 RESID 437 (I): 2.226 -0.087 ----- -0.065 -4.469 1.335 RESID 438 (C): 3.713 -0.122 ----- ----- 2.443 0.599 RESID 439 (S): 0.162 0.219 ----- 0.315 1.340 -1.210 RESID 440 (S): -1.234 0.318 ----- -1.114 1.309 0.137 RESID 441 (Q): 0.066 0.119 ----- 0.156 0.783 -0.103 RESID 442 (P): ----- 0.057 ----- 0.271 0.766 ----- RESID 443 (G): 3.730 ----- ----- 1.271 ----- 0.759 RESID 444 (P): ----- 0.211 ----- -0.942 1.037 ----- RESID 445 (F): -1.065 -0.592 ----- 0.239 -2.901 0.105 RESID 446 (F): 5.452 -0.384 ----- 0.015 -1.060 0.977 RESID 447 (C): 4.238 -0.168 ----- 1.372 0.350 -0.082 RESID 448 (R): 1.182 -0.877 ----- 0.074 0.941 0.266 RESID 449 (D): 3.991 -0.647 ----- 3.138 -0.312 -0.268 RESID 450 (Q): 5.058 -0.355 ----- 1.257 -0.428 0.029 RESID 451 (V): -0.553 -0.021 ----- 0.326 -2.005 0.664 RESID 452 (C): 5.938 -0.500 ----- 4.208 1.798 0.606 RESID 453 (F): 7.037 -0.880 ----- 2.722 -1.406 -0.856 RESID 454 (K): -4.586 0.142 ----- 0.048 2.860 -1.034 RESID 455 (Y): 0.830 0.035 ----- -0.267 0.351 -1.365 RESID 456 (F): -0.110 1.173 ----- 0.367 0.890 0.362 RESID 457 (C): 2.668 0.208 ----- 1.455 0.964 0.758 RESID 458 (R): -0.630 -0.103 ----- 0.803 0.187 0.389 RESID 459 (S): 1.159 0.359 ----- 1.281 -0.125 0.285 RESID 460 (C): 9.284 0.462 ----- 6.985 4.297 2.005 RESID 461 (W): -2.582 -0.761 ----- 2.056 -1.324 0.987 RESID 462 (H): 3.655 -0.192 ----- 1.111 1.083 0.591 RESID 463 (W): 2.921 -0.425 ----- 2.280 0.131 0.650 RESID 464 (R): 3.317 -1.072 ----- 1.663 -0.172 0.981 RESID 465 (H): -6.607 -0.891 ----- 3.460 -5.260 -0.146 RESID 466 (S): -3.617 0.062 ----- -0.945 -0.165 -0.987 RESID 467 (M): 3.050 -0.573 ----- -0.133 -0.969 -0.616 RESID 468 (E): 1.822 -0.393 ----- 1.222 0.911 -0.370 RESID 469 (G): 5.923 ----- ----- -0.181 ----- 0.866 RESID 470 (L): -0.623 -0.583 ----- 0.617 0.604 0.352 RESID 471 (R): -3.215 0.202 ----- 0.623 0.628 -1.177 RESID 472 (H): -0.334 -0.009 ----- 0.631 1.058 0.106 RESID 473 (H): 1.483 0.123 ----- -0.891 0.986 -0.172 RESID 474 (S): 1.611 0.175 ----- -0.670 -0.086 0.286 RESID 475 (P): ----- -0.490 ----- 0.805 -0.087 ----- RESID 476 (L): -0.455 ----- ----- ----- -0.188 0.346 RESID 477 (M): 3.525 0.119 ----- -1.160 0.331 0.076 RESID 478 (R): 4.569 ----- ----- ----- -0.122 1.165 RESID 481 (K): 1.368 ----- ----- ----- ----- -0.211 RESID 482 (N): 0.726 ----- ----- ----- ----- -0.154 RESID 483 (R): 1.012 ----- ----- ----- ----- -0.326 RESID 485 (S): -0.669 ----- ----- ----- ----- -0.231 DATA CS_STAT_INFO N RMS: 3.427 ppm Count: 51 Average Difference: -1.559 +/- 3.083 ppm DATA CS_STAT_INFO HA RMS: 0.493 ppm Count: 51 Average Difference: 0.199 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.685 ppm Count: 48 Average Difference: -0.707 +/- 1.546 ppm DATA CS_STAT_INFO CB RMS: 1.758 ppm Count: 49 Average Difference: -0.081 +/- 1.774 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 51 Average Difference: -0.131 +/- 0.692 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 122.820 2.959 RESID 427 (D): HA 4.829 4.829 5.220 -0.391 RESID 427 (D): CA 52.150 52.150 53.479 -1.329 RESID 427 (D): CB 41.537 41.537 43.648 -2.111 RESID 427 (D): H 8.293 8.293 9.036 -0.743 RESID 428 (P): HA 4.229 4.229 4.734 -0.505 RESID 428 (P): CA 63.337 63.337 62.925 0.412 RESID 428 (P): CB 32.019 32.019 32.850 -0.831 RESID 429 (Y): N 119.152 119.152 115.055 4.097 RESID 429 (Y): HA 4.421 4.421 4.819 -0.398 RESID 429 (Y): CA 57.961 57.961 57.731 0.230 RESID 429 (Y): CB 37.968 37.968 38.601 -0.633 RESID 429 (Y): H 8.136 8.136 8.045 0.091 RESID 430 (L): N 122.733 122.733 121.604 1.129 RESID 430 (L): HA 4.205 4.205 4.500 -0.295 RESID 430 (L): CA 54.950 54.950 53.300 1.650 RESID 430 (L): CB 42.474 42.474 44.368 -1.894 RESID 430 (L): H 7.596 7.596 7.448 0.148 RESID 431 (E): N 120.614 120.614 121.692 -1.078 RESID 431 (E): H 8.157 8.157 8.401 -0.244 RESID 432 (D): HA 4.387 4.387 4.375 0.012 RESID 432 (D): CA 54.365 54.365 55.589 -1.224 RESID 432 (D): CB 41.027 41.027 40.909 0.118 RESID 433 (S): N 116.511 116.511 110.908 5.603 RESID 433 (S): HA 4.222 4.222 4.232 -0.010 RESID 433 (S): CA 57.811 57.811 57.484 0.327 RESID 433 (S): CB 64.342 64.342 63.730 0.612 RESID 433 (S): H 7.926 7.926 7.622 0.304 RESID 434 (L): N 124.239 124.239 121.349 2.890 RESID 434 (L): HA 4.301 4.301 4.609 -0.308 RESID 434 (L): CA 54.780 54.780 54.260 0.520 RESID 434 (L): CB 43.682 43.682 45.510 -1.828 RESID 434 (L): H 8.161 8.161 7.148 1.013 RESID 435 (C): N 121.658 121.658 123.374 -1.716 RESID 435 (C): HA 3.767 3.767 4.483 -0.716 RESID 435 (C): CA 60.505 60.505 59.549 0.956 RESID 435 (C): CB 31.833 31.833 28.070 3.763 RESID 435 (C): H 8.341 8.341 8.638 -0.297 RESID 436 (H): N 129.654 129.654 125.623 4.031 RESID 436 (H): HA 4.436 4.436 4.508 -0.072 RESID 436 (H): CA 58.775 58.775 57.524 1.251 RESID 436 (H): CB 32.431 32.431 31.144 1.287 RESID 436 (H): H 9.087 9.087 8.351 0.736 RESID 437 (I): N 121.647 121.647 116.776 4.871 RESID 437 (I): HA 4.122 4.122 4.296 -0.174 RESID 437 (I): CA 61.632 61.632 61.341 0.291 RESID 437 (I): CB 35.149 35.149 38.642 -3.493 RESID 437 (I): H 9.294 9.294 7.649 1.645 RESID 438 (C): N 118.756 118.756 113.555 5.201 RESID 438 (C): HA 4.719 4.719 4.831 -0.112 RESID 438 (C): CB 31.931 31.931 29.988 1.943 RESID 438 (C): H 8.503 8.503 7.802 0.701 RESID 439 (S): N 116.341 116.341 115.464 0.877 RESID 439 (S): HA 4.348 4.348 4.217 0.131 RESID 439 (S): CA 60.131 60.131 59.544 0.587 RESID 439 (S): CB 62.642 62.642 61.468 1.173 RESID 439 (S): H 7.561 7.561 8.199 -0.638 RESID 440 (S): N 113.455 113.455 114.558 -1.103 RESID 440 (S): HA 4.777 4.777 4.290 0.487 RESID 440 (S): CA 58.703 58.703 59.944 -1.241 RESID 440 (S): CB 65.681 65.681 63.760 1.921 RESID 440 (S): H 8.272 8.272 8.182 0.090 RESID 441 (Q): N 118.674 118.674 118.839 -0.165 RESID 441 (Q): HA 4.865 4.865 4.734 0.131 RESID 441 (Q): CA 52.802 52.802 52.838 -0.036 RESID 441 (Q): CB 30.560 30.560 29.182 1.378 RESID 441 (Q): H 7.355 7.355 7.529 -0.174 RESID 442 (P): HA 4.349 4.349 4.428 -0.079 RESID 442 (P): CA 63.693 63.693 63.353 0.340 RESID 442 (P): CB 32.549 32.549 31.220 1.329 RESID 443 (G): N 110.126 110.126 106.327 3.799 RESID 443 (G): CA 46.097 46.097 44.808 1.289 RESID 443 (G): H 8.819 8.819 7.881 0.938 RESID 444 (P): HA 4.387 4.387 4.149 0.238 RESID 444 (P): CA 63.025 63.025 63.584 -0.559 RESID 444 (P): CB 32.737 32.737 31.598 1.139 RESID 445 (F): N 116.262 116.262 116.085 0.177 RESID 445 (F): HA 4.962 4.962 5.220 -0.258 RESID 445 (F): CA 56.014 56.014 56.167 -0.153 RESID 445 (F): CB 40.028 40.028 42.614 -2.586 RESID 445 (F): H 8.066 8.066 7.818 0.248 RESID 446 (F): N 126.081 126.081 120.931 5.150 RESID 446 (F): HA 5.050 5.050 5.561 -0.511 RESID 446 (F): CA 56.775 56.775 56.591 0.184 RESID 446 (F): CB 41.731 41.731 43.347 -1.616 RESID 446 (F): H 9.446 9.446 8.447 0.999 RESID 447 (C): N 128.746 128.746 123.080 5.666 RESID 447 (C): HA 4.874 4.874 4.983 -0.109 RESID 447 (C): CA 58.263 58.263 56.899 1.364 RESID 447 (C): CB 30.994 30.994 30.880 0.114 RESID 447 (C): H 7.729 7.729 7.621 0.108 RESID 448 (R): N 125.530 125.530 126.567 -1.037 RESID 448 (R): HA 4.080 4.080 4.849 -0.769 RESID 448 (R): CA 55.854 55.854 55.732 0.122 RESID 448 (R): CB 31.200 31.200 30.545 0.655 RESID 448 (R): H 8.783 8.783 8.823 -0.040 RESID 449 (D): N 123.969 123.969 121.849 2.120 RESID 449 (D): HA 4.155 4.155 4.715 -0.560 RESID 449 (D): CA 56.118 56.118 52.877 3.241 RESID 449 (D): CB 43.634 43.634 44.170 -0.536 RESID 449 (D): H 8.117 8.117 8.583 -0.466 RESID 450 (Q): N 125.410 125.410 120.250 5.160 RESID 450 (Q): HA 3.832 3.832 4.256 -0.424 RESID 450 (Q): CA 59.127 59.127 57.585 1.542 RESID 450 (Q): CB 28.699 28.699 28.332 0.367 RESID 450 (Q): H 8.670 8.670 8.776 -0.106 RESID 451 (V): N 113.164 113.164 113.320 -0.156 RESID 451 (V): HA 4.240 4.240 4.262 -0.022 RESID 451 (V): CA 63.199 63.199 62.148 1.051 RESID 451 (V): CB 31.439 31.439 33.333 -1.894 RESID 451 (V): H 8.591 8.591 7.767 0.824 RESID 452 (C): N 120.986 120.986 117.066 3.920 RESID 452 (C): HA 4.502 4.502 4.887 -0.385 RESID 452 (C): CA 60.474 60.474 57.386 3.088 RESID 452 (C): CB 31.715 31.715 30.390 1.325 RESID 452 (C): H 7.963 7.963 7.374 0.589 RESID 453 (F): N 129.406 129.406 122.362 7.044 RESID 453 (F): HA 4.121 4.121 5.075 -0.954 RESID 453 (F): CA 59.700 59.700 57.124 2.576 RESID 453 (F): CB 38.328 38.328 39.408 -1.080 RESID 453 (F): H 7.880 7.880 8.703 -0.823 RESID 454 (K): N 113.628 113.628 118.243 -4.615 RESID 454 (K): HA 4.423 4.423 4.131 0.292 RESID 454 (K): CA 54.050 54.050 53.513 0.537 RESID 454 (K): CB 37.833 37.833 35.459 2.374 RESID 454 (K): H 6.384 6.384 7.391 -1.007 RESID 455 (Y): N 117.756 117.756 117.010 0.746 RESID 455 (Y): HA 5.111 5.111 5.180 -0.069 RESID 455 (Y): CA 58.616 58.616 58.753 -0.137 RESID 455 (Y): CB 39.956 39.956 39.824 0.132 RESID 455 (Y): H 7.100 7.100 8.395 -1.295 RESID 456 (F): N 117.529 117.529 117.774 -0.245 RESID 456 (F): HA 6.342 6.342 5.135 1.207 RESID 456 (F): CA 57.017 57.017 56.825 0.192 RESID 456 (F): CB 45.138 45.138 44.298 0.840 RESID 456 (F): H 9.527 9.527 9.212 0.315 RESID 457 (C): N 119.575 119.575 116.862 2.713 RESID 457 (C): HA 5.435 5.435 5.276 0.159 RESID 457 (C): CA 58.044 58.044 56.652 1.392 RESID 457 (C): CB 32.277 32.277 31.318 0.959 RESID 457 (C): H 9.710 9.710 8.978 0.732 RESID 458 (R): N 120.479 120.479 120.821 -0.342 RESID 458 (R): HA 3.750 3.750 3.824 -0.074 RESID 458 (R): CA 60.863 60.863 60.283 0.580 RESID 458 (R): CB 30.407 30.407 30.273 0.134 RESID 458 (R): H 9.300 9.300 9.002 0.298 RESID 459 (S): N 114.502 114.502 114.382 0.120 RESID 459 (S): HA 4.424 4.424 4.049 0.375 RESID 459 (S): CA 62.116 62.116 61.861 0.255 RESID 459 (S): CB 62.828 62.828 62.981 -0.153 RESID 459 (S): H 8.482 8.482 8.117 0.365 RESID 460 (C): N 126.957 126.957 117.497 9.460 RESID 460 (C): HA 4.402 4.402 3.939 0.463 RESID 460 (C): CA 65.041 65.041 58.582 6.459 RESID 460 (C): CB 30.694 30.694 26.308 4.386 RESID 460 (C): H 9.474 9.474 7.198 2.276 RESID 461 (W): N 121.032 121.032 124.170 -3.138 RESID 461 (W): HA 3.259 3.259 4.071 -0.812 RESID 461 (W): CA 62.794 62.794 61.044 1.750 RESID 461 (W): CB 27.672 27.672 28.873 -1.201 RESID 461 (W): H 9.553 9.553 8.631 0.922 RESID 462 (H): N 119.358 119.358 114.560 4.798 RESID 462 (H): HA 4.280 4.280 4.557 -0.277 RESID 462 (H): CA 59.828 59.828 58.825 1.002 RESID 462 (H): CB 30.330 30.330 29.342 0.988 RESID 462 (H): H 8.007 8.007 7.497 0.510 RESID 463 (W): N 121.005 121.005 119.165 1.840 RESID 463 (W): HA 4.179 4.179 4.590 -0.411 RESID 463 (W): CA 60.915 60.915 59.062 1.853 RESID 463 (W): CB 28.556 28.556 28.800 -0.244 RESID 463 (W): H 8.146 8.146 7.560 0.586 RESID 464 (R): N 117.937 117.937 117.129 0.808 RESID 464 (R): HA 3.160 3.160 4.268 -1.108 RESID 464 (R): CA 57.153 57.153 55.950 1.203 RESID 464 (R): CB 29.998 29.998 31.035 -1.037 RESID 464 (R): H 8.136 8.136 7.371 0.765 RESID 465 (H): N 109.139 109.139 117.599 -8.460 RESID 465 (H): HA 3.729 3.729 4.380 -0.651 RESID 465 (H): CA 58.797 58.797 56.592 2.205 RESID 465 (H): CB 25.377 25.377 29.519 -4.142 RESID 465 (H): H 7.359 7.359 8.269 -0.910 RESID 466 (S): N 112.123 112.123 114.959 -2.836 RESID 466 (S): HA 4.273 4.273 4.490 -0.217 RESID 466 (S): CA 58.999 58.999 58.053 0.946 RESID 466 (S): CB 63.431 63.431 62.592 0.839 RESID 466 (S): H 6.897 6.897 8.172 -1.275 RESID 467 (M): N 121.282 121.282 118.494 2.788 RESID 467 (M): HA 4.133 4.133 4.938 -0.805 RESID 467 (M): CA 55.435 55.435 54.274 1.161 RESID 467 (M): CB 33.206 33.206 34.943 -1.737 RESID 467 (M): H 6.766 6.766 7.222 -0.456 RESID 468 (E): N 122.864 122.864 121.053 1.811 RESID 468 (E): HA 3.754 3.754 4.148 -0.394 RESID 468 (E): CA 58.708 58.708 58.478 0.230 RESID 468 (E): CB 29.457 29.457 28.941 0.516 RESID 468 (E): H 8.455 8.455 8.921 -0.466 RESID 469 (G): N 112.643 112.643 104.359 8.284 RESID 469 (G): CA 45.398 45.398 45.623 -0.225 RESID 469 (G): H 8.893 8.893 7.893 1.000 RESID 470 (L): N 118.167 118.167 117.048 1.119 RESID 470 (L): HA 3.862 3.862 3.991 -0.129 RESID 470 (L): CA 54.284 54.284 54.184 0.100 RESID 470 (L): CB 42.923 42.923 42.470 0.453 RESID 470 (L): H 7.642 7.642 7.553 0.089 RESID 471 (R): N 115.958 115.958 120.117 -4.159 RESID 471 (R): HA 4.328 4.328 4.280 0.048 RESID 471 (R): CA 58.357 58.357 57.812 0.545 RESID 471 (R): CB 30.183 30.183 29.882 0.301 RESID 471 (R): H 7.256 7.256 7.688 -0.432 RESID 472 (H): N 113.710 113.710 113.512 0.198 RESID 472 (H): HA 4.635 4.635 4.729 -0.094 RESID 472 (H): CA 56.199 56.199 55.015 1.184 RESID 472 (H): CB 30.157 30.157 29.216 0.941 RESID 472 (H): H 8.410 8.410 7.961 0.449 RESID 473 (H): N 122.456 122.456 121.007 1.449 RESID 473 (H): HA 4.418 4.418 4.489 -0.071 RESID 473 (H): CA 55.485 55.485 56.406 -0.921 RESID 473 (H): CB 31.291 31.291 30.682 0.609 RESID 473 (H): H 6.899 6.899 7.307 -0.408 RESID 474 (S): N 117.590 117.590 115.981 1.609 RESID 474 (S): HA 5.065 5.065 4.922 0.143 RESID 474 (S): CA 55.164 55.164 56.308 -1.144 RESID 474 (S): CB 64.749 64.749 65.236 -0.487 RESID 474 (S): H 8.600 8.600 8.617 -0.017 RESID 475 (P): HA 4.258 4.258 4.279 -0.021 RESID 475 (P): CA 62.975 62.975 62.394 0.581 RESID 475 (P): CB 31.696 31.696 32.084 -0.388 RESID 476 (L): N 123.672 123.672 121.860 1.812 RESID 476 (L): CB 44.146 44.146 46.096 -1.950 RESID 476 (L): H 8.843 8.843 8.193 0.650 RESID 477 (M): N 122.428 122.428 119.534 2.894 RESID 477 (M): HA 4.918 4.918 4.826 0.092 RESID 477 (M): CA 54.604 54.604 54.133 0.471 RESID 477 (M): CB 34.225 34.225 35.209 -0.984 RESID 477 (M): H 8.564 8.564 8.167 0.397 RESID 478 (R): N 123.419 123.419 120.706 2.713 RESID 478 (R): CB 32.024 32.024 30.776 1.248 RESID 478 (R): H 8.825 8.825 8.556 0.269 RESID 481 (K): N 122.000 122.000 118.104 3.896 RESID 481 (K): H 8.284 8.284 7.966 0.318 RESID 482 (N): N 119.466 119.466 118.120 1.346 RESID 482 (N): H 8.379 8.379 8.591 -0.212 RESID 483 (R): N 121.400 121.400 119.967 1.433 RESID 483 (R): H 8.302 8.302 8.663 -0.361 RESID 485 (S): N 115.800 115.800 115.530 0.270 RESID 485 (S): H 8.112 8.112 7.869 0.243 N HA C CA CB H RESID 428 (P): ----- -0.505 ----- 0.412 -0.831 ----- RESID 429 (Y): 4.097 -0.398 ----- 0.230 -0.633 0.091 RESID 430 (L): 1.129 -0.295 ----- 1.650 -1.894 0.148 RESID 431 (E): -1.078 ----- ----- ----- ----- -0.244 RESID 432 (D): ----- 0.012 ----- -1.224 0.118 ----- RESID 433 (S): 5.603 -0.010 ----- 0.327 0.612 0.304 RESID 434 (L): 2.890 -0.308 ----- 0.520 -1.828 1.013 RESID 435 (C): -1.716 -0.716 ----- 0.956 3.763 -0.297 RESID 436 (H): 4.031 -0.072 ----- 1.251 1.287 0.736 RESID 437 (I): 4.871 -0.174 ----- 0.291 -3.493 1.645 RESID 438 (C): 5.201 -0.112 ----- ----- 1.943 0.701 RESID 439 (S): 0.877 0.131 ----- 0.587 1.173 -0.638 RESID 440 (S): -1.103 0.487 ----- -1.241 1.921 0.090 RESID 441 (Q): -0.165 0.131 ----- -0.036 1.378 -0.174 RESID 442 (P): ----- -0.079 ----- 0.340 1.329 ----- RESID 443 (G): 3.799 ----- ----- 1.289 ----- 0.938 RESID 444 (P): ----- 0.238 ----- -0.559 1.139 ----- RESID 445 (F): 0.177 -0.258 ----- -0.153 -2.586 0.248 RESID 446 (F): 5.150 -0.511 ----- 0.184 -1.616 0.999 RESID 447 (C): 5.666 -0.109 ----- 1.364 0.114 0.108 RESID 448 (R): -1.037 -0.769 ----- 0.122 0.655 -0.040 RESID 449 (D): 2.120 -0.560 ----- 3.241 -0.536 -0.466 RESID 450 (Q): 5.160 -0.424 ----- 1.542 0.367 -0.106 RESID 451 (V): -0.156 -0.022 ----- 1.051 -1.894 0.824 RESID 452 (C): 3.920 -0.385 ----- 3.088 1.325 0.589 RESID 453 (F): 7.044 -0.954 ----- 2.576 -1.080 -0.823 RESID 454 (K): -4.615 0.292 ----- 0.537 2.374 -1.007 RESID 455 (Y): 0.746 -0.069 ----- -0.137 0.132 -1.295 RESID 456 (F): -0.245 1.207 ----- 0.192 0.840 0.315 RESID 457 (C): 2.713 0.159 ----- 1.392 0.959 0.732 RESID 458 (R): -0.342 -0.074 ----- 0.580 0.134 0.298 RESID 459 (S): 0.120 0.375 ----- 0.255 -0.153 0.365 RESID 460 (C): 9.460 0.463 ----- 6.459 4.386 2.276 RESID 461 (W): -3.138 -0.812 ----- 1.750 -1.201 0.922 RESID 462 (H): 4.798 -0.277 ----- 1.002 0.988 0.510 RESID 463 (W): 1.840 -0.411 ----- 1.853 -0.244 0.586 RESID 464 (R): 0.808 -1.108 ----- 1.203 -1.037 0.765 RESID 465 (H): -8.460 -0.651 ----- 2.205 -4.142 -0.910 RESID 466 (S): -2.836 -0.217 ----- 0.946 0.839 -1.275 RESID 467 (M): 2.788 -0.805 ----- 1.161 -1.737 -0.456 RESID 468 (E): 1.811 -0.394 ----- 0.230 0.516 -0.466 RESID 469 (G): 8.284 ----- ----- -0.225 ----- 1.000 RESID 470 (L): 1.119 -0.129 ----- 0.100 0.453 0.089 RESID 471 (R): -4.159 0.048 ----- 0.545 0.301 -0.432 RESID 472 (H): 0.198 -0.094 ----- 1.184 0.941 0.449 RESID 473 (H): 1.449 -0.071 ----- -0.921 0.609 -0.408 RESID 474 (S): 1.609 0.143 ----- -1.144 -0.487 -0.017 RESID 475 (P): ----- -0.021 ----- 0.581 -0.388 ----- RESID 476 (L): 1.812 ----- ----- ----- -1.950 0.650 RESID 477 (M): 2.894 0.092 ----- 0.471 -0.984 0.397 RESID 478 (R): 2.713 ----- ----- ----- 1.248 0.269 RESID 481 (K): 3.896 ----- ----- ----- ----- 0.318 RESID 482 (N): 1.346 ----- ----- ----- ----- -0.212 RESID 483 (R): 1.433 ----- ----- ----- ----- -0.361 RESID 485 (S): 0.270 ----- ----- ----- ----- 0.243 DATA CS_STAT_INFO N RMS: 3.669 ppm Count: 51 Average Difference: -1.721 +/- 3.273 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 51 Average Difference: 0.199 +/- 0.452 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.515 ppm Count: 48 Average Difference: -0.765 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 1.634 ppm Count: 49 Average Difference: -0.021 +/- 1.651 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 51 Average Difference: -0.162 +/- 0.704 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 121.997 3.782 RESID 427 (D): HA 4.829 4.829 5.184 -0.355 RESID 427 (D): CA 52.150 52.150 53.229 -1.079 RESID 427 (D): CB 41.537 41.537 43.334 -1.797 RESID 427 (D): H 8.293 8.293 8.878 -0.585 RESID 428 (P): HA 4.229 4.229 4.489 -0.260 RESID 428 (P): CA 63.337 63.337 63.424 -0.087 RESID 428 (P): CB 32.019 32.019 31.946 0.073 RESID 429 (Y): N 119.152 119.152 118.482 0.670 RESID 429 (Y): HA 4.421 4.421 4.824 -0.403 RESID 429 (Y): CA 57.961 57.961 57.113 0.848 RESID 429 (Y): CB 37.968 37.968 39.778 -1.810 RESID 429 (Y): H 8.136 8.136 7.723 0.413 RESID 430 (L): N 122.733 122.733 121.430 1.303 RESID 430 (L): HA 4.205 4.205 4.683 -0.478 RESID 430 (L): CA 54.950 54.950 54.507 0.443 RESID 430 (L): CB 42.474 42.474 44.784 -2.310 RESID 430 (L): H 7.596 7.596 8.342 -0.746 RESID 431 (E): N 120.614 120.614 119.407 1.207 RESID 431 (E): H 8.157 8.157 8.592 -0.435 RESID 432 (D): HA 4.387 4.387 4.456 -0.069 RESID 432 (D): CA 54.365 54.365 55.458 -1.093 RESID 432 (D): CB 41.027 41.027 39.803 1.224 RESID 433 (S): N 116.511 116.511 110.737 5.774 RESID 433 (S): HA 4.222 4.222 4.505 -0.283 RESID 433 (S): CA 57.811 57.811 58.358 -0.547 RESID 433 (S): CB 64.342 64.342 64.200 0.143 RESID 433 (S): H 7.926 7.926 7.880 0.046 RESID 434 (L): N 124.239 124.239 122.135 2.104 RESID 434 (L): HA 4.301 4.301 4.537 -0.236 RESID 434 (L): CA 54.780 54.780 53.513 1.267 RESID 434 (L): CB 43.682 43.682 42.105 1.577 RESID 434 (L): H 8.161 8.161 7.561 0.600 RESID 435 (C): N 121.658 121.658 119.465 2.193 RESID 435 (C): HA 3.767 3.767 4.324 -0.557 RESID 435 (C): CA 60.505 60.505 59.808 0.697 RESID 435 (C): CB 31.833 31.833 27.333 4.500 RESID 435 (C): H 8.341 8.341 8.255 0.086 RESID 436 (H): N 129.654 129.654 129.159 0.495 RESID 436 (H): HA 4.436 4.436 4.364 0.072 RESID 436 (H): CA 58.775 58.775 58.313 0.462 RESID 436 (H): CB 32.431 32.431 29.855 2.576 RESID 436 (H): H 9.087 9.087 8.808 0.279 RESID 437 (I): N 121.647 121.647 117.023 4.624 RESID 437 (I): HA 4.122 4.122 4.189 -0.067 RESID 437 (I): CA 61.632 61.632 62.095 -0.463 RESID 437 (I): CB 35.149 35.149 39.667 -4.518 RESID 437 (I): H 9.294 9.294 7.766 1.528 RESID 438 (C): N 118.756 118.756 118.896 -0.140 RESID 438 (C): HA 4.719 4.719 4.745 -0.026 RESID 438 (C): CB 31.931 31.931 28.345 3.586 RESID 438 (C): H 8.503 8.503 7.892 0.611 RESID 439 (S): N 116.341 116.341 116.159 0.182 RESID 439 (S): HA 4.348 4.348 4.149 0.199 RESID 439 (S): CA 60.131 60.131 59.604 0.527 RESID 439 (S): CB 62.642 62.642 61.690 0.952 RESID 439 (S): H 7.561 7.561 8.129 -0.568 RESID 440 (S): N 113.455 113.455 113.603 -0.148 RESID 440 (S): HA 4.777 4.777 4.467 0.310 RESID 440 (S): CA 58.703 58.703 58.318 0.385 RESID 440 (S): CB 65.681 65.681 63.613 2.068 RESID 440 (S): H 8.272 8.272 8.100 0.172 RESID 441 (Q): N 118.674 118.674 120.221 -1.547 RESID 441 (Q): HA 4.865 4.865 4.699 0.166 RESID 441 (Q): CA 52.802 52.802 53.583 -0.781 RESID 441 (Q): CB 30.560 30.560 29.544 1.016 RESID 441 (Q): H 7.355 7.355 7.879 -0.524 RESID 442 (P): HA 4.349 4.349 4.380 -0.031 RESID 442 (P): CA 63.693 63.693 63.080 0.613 RESID 442 (P): CB 32.549 32.549 31.899 0.649 RESID 443 (G): N 110.126 110.126 107.583 2.543 RESID 443 (G): CA 46.097 46.097 44.357 1.740 RESID 443 (G): H 8.819 8.819 7.548 1.271 RESID 444 (P): HA 4.387 4.387 4.217 0.170 RESID 444 (P): CA 63.025 63.025 63.741 -0.716 RESID 444 (P): CB 32.737 32.737 31.990 0.747 RESID 445 (F): N 116.262 116.262 116.096 0.166 RESID 445 (F): HA 4.962 4.962 5.332 -0.370 RESID 445 (F): CA 56.014 56.014 56.257 -0.243 RESID 445 (F): CB 40.028 40.028 42.863 -2.835 RESID 445 (F): H 8.066 8.066 7.746 0.320 RESID 446 (F): N 126.081 126.081 121.014 5.067 RESID 446 (F): HA 5.050 5.050 5.340 -0.290 RESID 446 (F): CA 56.775 56.775 56.558 0.217 RESID 446 (F): CB 41.731 41.731 43.303 -1.572 RESID 446 (F): H 9.446 9.446 8.991 0.455 RESID 447 (C): N 128.746 128.746 125.753 2.993 RESID 447 (C): HA 4.874 4.874 4.973 -0.099 RESID 447 (C): CA 58.263 58.263 57.098 1.165 RESID 447 (C): CB 30.994 30.994 29.927 1.067 RESID 447 (C): H 7.729 7.729 7.937 -0.208 RESID 448 (R): N 125.530 125.530 128.616 -3.086 RESID 448 (R): HA 4.080 4.080 4.936 -0.856 RESID 448 (R): CA 55.854 55.854 55.367 0.486 RESID 448 (R): CB 31.200 31.200 31.178 0.022 RESID 448 (R): H 8.783 8.783 8.726 0.057 RESID 449 (D): N 123.969 123.969 123.408 0.561 RESID 449 (D): HA 4.155 4.155 4.787 -0.632 RESID 449 (D): CA 56.118 56.118 52.722 3.396 RESID 449 (D): CB 43.634 43.634 44.047 -0.413 RESID 449 (D): H 8.117 8.117 8.348 -0.231 RESID 450 (Q): N 125.410 125.410 120.033 5.377 RESID 450 (Q): HA 3.832 3.832 4.171 -0.339 RESID 450 (Q): CA 59.127 59.127 58.256 0.871 RESID 450 (Q): CB 28.699 28.699 29.061 -0.362 RESID 450 (Q): H 8.670 8.670 8.843 -0.173 RESID 451 (V): N 113.164 113.164 110.149 3.015 RESID 451 (V): HA 4.240 4.240 4.268 -0.028 RESID 451 (V): CA 63.199 63.199 62.167 1.032 RESID 451 (V): CB 31.439 31.439 33.516 -2.076 RESID 451 (V): H 8.591 8.591 7.641 0.950 RESID 452 (C): N 120.986 120.986 119.838 1.148 RESID 452 (C): HA 4.502 4.502 4.849 -0.347 RESID 452 (C): CA 60.474 60.474 58.887 1.587 RESID 452 (C): CB 31.715 31.715 29.429 2.286 RESID 452 (C): H 7.963 7.963 7.397 0.566 RESID 453 (F): N 129.406 129.406 124.150 5.256 RESID 453 (F): HA 4.121 4.121 4.784 -0.663 RESID 453 (F): CA 59.700 59.700 57.830 1.870 RESID 453 (F): CB 38.328 38.328 39.664 -1.336 RESID 453 (F): H 7.880 7.880 8.813 -0.933 RESID 454 (K): N 113.628 113.628 118.177 -4.549 RESID 454 (K): HA 4.423 4.423 4.351 0.072 RESID 454 (K): CA 54.050 54.050 53.877 0.173 RESID 454 (K): CB 37.833 37.833 36.684 1.149 RESID 454 (K): H 6.384 6.384 7.193 -0.809 RESID 455 (Y): N 117.756 117.756 117.040 0.716 RESID 455 (Y): HA 5.111 5.111 4.940 0.171 RESID 455 (Y): CA 58.616 58.616 59.119 -0.503 RESID 455 (Y): CB 39.956 39.956 39.682 0.274 RESID 455 (Y): H 7.100 7.100 8.638 -1.538 RESID 456 (F): N 117.529 117.529 116.956 0.573 RESID 456 (F): HA 6.342 6.342 5.129 1.213 RESID 456 (F): CA 57.017 57.017 56.905 0.112 RESID 456 (F): CB 45.138 45.138 44.390 0.748 RESID 456 (F): H 9.527 9.527 9.075 0.452 RESID 457 (C): N 119.575 119.575 116.551 3.024 RESID 457 (C): HA 5.435 5.435 5.283 0.152 RESID 457 (C): CA 58.044 58.044 56.781 1.263 RESID 457 (C): CB 32.277 32.277 31.368 0.909 RESID 457 (C): H 9.710 9.710 8.957 0.753 RESID 458 (R): N 120.479 120.479 120.891 -0.412 RESID 458 (R): HA 3.750 3.750 3.902 -0.152 RESID 458 (R): CA 60.863 60.863 59.782 1.081 RESID 458 (R): CB 30.407 30.407 30.051 0.356 RESID 458 (R): H 9.300 9.300 8.976 0.324 RESID 459 (S): N 114.502 114.502 113.603 0.899 RESID 459 (S): HA 4.424 4.424 3.930 0.494 RESID 459 (S): CA 62.116 62.116 61.027 1.089 RESID 459 (S): CB 62.828 62.828 62.917 -0.089 RESID 459 (S): H 8.482 8.482 8.373 0.109 RESID 460 (C): N 126.957 126.957 116.695 10.262 RESID 460 (C): HA 4.402 4.402 4.292 0.110 RESID 460 (C): CA 65.041 65.041 58.158 6.883 RESID 460 (C): CB 30.694 30.694 26.685 4.009 RESID 460 (C): H 9.474 9.474 7.507 1.967 RESID 461 (W): N 121.032 121.032 123.889 -2.857 RESID 461 (W): HA 3.259 3.259 4.048 -0.789 RESID 461 (W): CA 62.794 62.794 60.690 2.104 RESID 461 (W): CB 27.672 27.672 28.840 -1.168 RESID 461 (W): H 9.553 9.553 8.529 1.024 RESID 462 (H): N 119.358 119.358 114.642 4.716 RESID 462 (H): HA 4.280 4.280 4.509 -0.229 RESID 462 (H): CA 59.828 59.828 59.373 0.455 RESID 462 (H): CB 30.330 30.330 29.714 0.616 RESID 462 (H): H 8.007 8.007 7.343 0.664 RESID 463 (W): N 121.005 121.005 118.469 2.536 RESID 463 (W): HA 4.179 4.179 4.583 -0.404 RESID 463 (W): CA 60.915 60.915 59.032 1.883 RESID 463 (W): CB 28.556 28.556 28.524 0.032 RESID 463 (W): H 8.146 8.146 7.503 0.643 RESID 464 (R): N 117.937 117.937 114.606 3.331 RESID 464 (R): HA 3.160 3.160 4.271 -1.111 RESID 464 (R): CA 57.153 57.153 55.459 1.694 RESID 464 (R): CB 29.998 29.998 30.522 -0.524 RESID 464 (R): H 8.136 8.136 7.198 0.938 RESID 465 (H): N 109.139 109.139 115.805 -6.666 RESID 465 (H): HA 3.729 3.729 4.547 -0.818 RESID 465 (H): CA 58.797 58.797 55.503 3.294 RESID 465 (H): CB 25.377 25.377 30.924 -5.547 RESID 465 (H): H 7.359 7.359 7.568 -0.209 RESID 466 (S): N 112.123 112.123 116.734 -4.611 RESID 466 (S): HA 4.273 4.273 4.367 -0.094 RESID 466 (S): CA 58.999 58.999 60.261 -1.262 RESID 466 (S): CB 63.431 63.431 63.451 -0.020 RESID 466 (S): H 6.897 6.897 7.958 -1.061 RESID 467 (M): N 121.282 121.282 118.176 3.106 RESID 467 (M): HA 4.133 4.133 4.833 -0.700 RESID 467 (M): CA 55.435 55.435 54.165 1.270 RESID 467 (M): CB 33.206 33.206 33.516 -0.310 RESID 467 (M): H 6.766 6.766 7.669 -0.903 RESID 468 (E): N 122.864 122.864 119.839 3.025 RESID 468 (E): HA 3.754 3.754 4.115 -0.361 RESID 468 (E): CA 58.708 58.708 57.776 0.931 RESID 468 (E): CB 29.457 29.457 28.824 0.633 RESID 468 (E): H 8.455 8.455 8.872 -0.417 RESID 469 (G): N 112.643 112.643 107.286 5.357 RESID 469 (G): CA 45.398 45.398 45.869 -0.471 RESID 469 (G): H 8.893 8.893 7.945 0.948 RESID 470 (L): N 118.167 118.167 118.778 -0.611 RESID 470 (L): HA 3.862 3.862 4.481 -0.619 RESID 470 (L): CA 54.284 54.284 53.617 0.667 RESID 470 (L): CB 42.923 42.923 42.244 0.679 RESID 470 (L): H 7.642 7.642 7.315 0.327 RESID 471 (R): N 115.958 115.958 118.495 -2.537 RESID 471 (R): HA 4.328 4.328 4.068 0.260 RESID 471 (R): CA 58.357 58.357 57.678 0.679 RESID 471 (R): CB 30.183 30.183 29.440 0.743 RESID 471 (R): H 7.256 7.256 8.166 -0.910 RESID 472 (H): N 113.710 113.710 113.821 -0.111 RESID 472 (H): HA 4.635 4.635 4.617 0.018 RESID 472 (H): CA 56.199 56.199 55.707 0.492 RESID 472 (H): CB 30.157 30.157 29.466 0.691 RESID 472 (H): H 8.410 8.410 7.899 0.511 RESID 473 (H): N 122.456 122.456 121.756 0.700 RESID 473 (H): HA 4.418 4.418 4.364 0.054 RESID 473 (H): CA 55.485 55.485 55.939 -0.454 RESID 473 (H): CB 31.291 31.291 30.205 1.086 RESID 473 (H): H 6.899 6.899 7.172 -0.273 RESID 474 (S): N 117.590 117.590 116.447 1.143 RESID 474 (S): HA 5.065 5.065 4.860 0.205 RESID 474 (S): CA 55.164 55.164 56.205 -1.041 RESID 474 (S): CB 64.749 64.749 65.695 -0.946 RESID 474 (S): H 8.600 8.600 8.283 0.317 RESID 475 (P): HA 4.258 4.258 4.299 -0.041 RESID 475 (P): CA 62.975 62.975 62.790 0.185 RESID 475 (P): CB 31.696 31.696 31.687 0.009 RESID 476 (L): N 123.672 123.672 124.152 -0.480 RESID 476 (L): CB 44.146 44.146 45.276 -1.130 RESID 476 (L): H 8.843 8.843 8.986 -0.143 RESID 477 (M): N 122.428 122.428 119.170 3.258 RESID 477 (M): HA 4.918 4.918 4.858 0.060 RESID 477 (M): CA 54.604 54.604 54.667 -0.063 RESID 477 (M): CB 34.225 34.225 35.377 -1.152 RESID 477 (M): H 8.564 8.564 8.396 0.168 RESID 478 (R): N 123.419 123.419 121.537 1.882 RESID 478 (R): CB 32.024 32.024 32.868 -0.844 RESID 478 (R): H 8.825 8.825 8.548 0.277 RESID 481 (K): N 122.000 122.000 114.980 7.020 RESID 481 (K): H 8.284 8.284 7.500 0.784 RESID 482 (N): N 119.466 119.466 118.047 1.419 RESID 482 (N): H 8.379 8.379 8.653 -0.274 RESID 483 (R): N 121.400 121.400 120.141 1.259 RESID 483 (R): H 8.302 8.302 8.505 -0.203 RESID 485 (S): N 115.800 115.800 114.143 1.657 RESID 485 (S): H 8.112 8.112 7.485 0.627 N HA C CA CB H RESID 428 (P): ----- -0.260 ----- -0.087 0.073 ----- RESID 429 (Y): 0.670 -0.403 ----- 0.848 -1.810 0.413 RESID 430 (L): 1.303 -0.478 ----- 0.443 -2.310 -0.746 RESID 431 (E): 1.207 ----- ----- ----- ----- -0.435 RESID 432 (D): ----- -0.069 ----- -1.093 1.224 ----- RESID 433 (S): 5.774 -0.283 ----- -0.547 0.143 0.046 RESID 434 (L): 2.104 -0.236 ----- 1.267 1.577 0.600 RESID 435 (C): 2.193 -0.557 ----- 0.697 4.500 0.086 RESID 436 (H): 0.495 0.072 ----- 0.462 2.576 0.279 RESID 437 (I): 4.624 -0.067 ----- -0.463 -4.518 1.528 RESID 438 (C): -0.140 -0.026 ----- ----- 3.586 0.611 RESID 439 (S): 0.182 0.199 ----- 0.527 0.952 -0.568 RESID 440 (S): -0.148 0.310 ----- 0.385 2.068 0.172 RESID 441 (Q): -1.547 0.166 ----- -0.781 1.016 -0.524 RESID 442 (P): ----- -0.031 ----- 0.613 0.649 ----- RESID 443 (G): 2.543 ----- ----- 1.740 ----- 1.271 RESID 444 (P): ----- 0.170 ----- -0.716 0.747 ----- RESID 445 (F): 0.166 -0.370 ----- -0.243 -2.835 0.320 RESID 446 (F): 5.067 -0.290 ----- 0.217 -1.572 0.455 RESID 447 (C): 2.993 -0.099 ----- 1.165 1.067 -0.208 RESID 448 (R): -3.086 -0.856 ----- 0.486 0.022 0.057 RESID 449 (D): 0.561 -0.632 ----- 3.396 -0.413 -0.231 RESID 450 (Q): 5.377 -0.339 ----- 0.871 -0.362 -0.173 RESID 451 (V): 3.015 -0.028 ----- 1.032 -2.076 0.950 RESID 452 (C): 1.148 -0.347 ----- 1.587 2.286 0.566 RESID 453 (F): 5.256 -0.663 ----- 1.870 -1.336 -0.933 RESID 454 (K): -4.549 0.072 ----- 0.173 1.149 -0.809 RESID 455 (Y): 0.716 0.171 ----- -0.503 0.274 -1.538 RESID 456 (F): 0.573 1.213 ----- 0.112 0.748 0.452 RESID 457 (C): 3.024 0.152 ----- 1.263 0.909 0.753 RESID 458 (R): -0.412 -0.152 ----- 1.081 0.356 0.324 RESID 459 (S): 0.899 0.494 ----- 1.089 -0.089 0.109 RESID 460 (C): 10.262 0.110 ----- 6.883 4.009 1.967 RESID 461 (W): -2.857 -0.789 ----- 2.104 -1.168 1.024 RESID 462 (H): 4.716 -0.229 ----- 0.455 0.616 0.664 RESID 463 (W): 2.536 -0.404 ----- 1.883 0.032 0.643 RESID 464 (R): 3.331 -1.111 ----- 1.694 -0.524 0.938 RESID 465 (H): -6.666 -0.818 ----- 3.294 -5.547 -0.209 RESID 466 (S): -4.611 -0.094 ----- -1.262 -0.020 -1.061 RESID 467 (M): 3.106 -0.700 ----- 1.270 -0.310 -0.903 RESID 468 (E): 3.025 -0.361 ----- 0.931 0.633 -0.417 RESID 469 (G): 5.357 ----- ----- -0.471 ----- 0.948 RESID 470 (L): -0.611 -0.619 ----- 0.667 0.679 0.327 RESID 471 (R): -2.537 0.260 ----- 0.679 0.743 -0.910 RESID 472 (H): -0.111 0.018 ----- 0.492 0.691 0.511 RESID 473 (H): 0.700 0.054 ----- -0.454 1.086 -0.273 RESID 474 (S): 1.143 0.205 ----- -1.041 -0.946 0.317 RESID 475 (P): ----- -0.041 ----- 0.185 0.009 ----- RESID 476 (L): -0.480 ----- ----- ----- -1.130 -0.143 RESID 477 (M): 3.258 0.060 ----- -0.063 -1.152 0.168 RESID 478 (R): 1.882 ----- ----- ----- -0.844 0.277 RESID 481 (K): 7.020 ----- ----- ----- ----- 0.784 RESID 482 (N): 1.419 ----- ----- ----- ----- -0.274 RESID 483 (R): 1.259 ----- ----- ----- ----- -0.203 RESID 485 (S): 1.657 ----- ----- ----- ----- 0.627 DATA CS_STAT_INFO N RMS: 3.370 ppm Count: 51 Average Difference: -1.502 +/- 3.047 ppm DATA CS_STAT_INFO HA RMS: 0.476 ppm Count: 51 Average Difference: 0.185 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.530 ppm Count: 48 Average Difference: -0.689 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 1.839 ppm Count: 49 Average Difference: -0.075 +/- 1.856 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 51 Average Difference: -0.138 +/- 0.699 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 123.150 2.629 RESID 427 (D): HA 4.829 4.829 5.027 -0.198 RESID 427 (D): CA 52.150 52.150 53.000 -0.850 RESID 427 (D): CB 41.537 41.537 44.278 -2.741 RESID 427 (D): H 8.293 8.293 9.048 -0.755 RESID 428 (P): HA 4.229 4.229 4.406 -0.177 RESID 428 (P): CA 63.337 63.337 63.145 0.192 RESID 428 (P): CB 32.019 32.019 32.072 -0.053 RESID 429 (Y): N 119.152 119.152 117.475 1.677 RESID 429 (Y): HA 4.421 4.421 4.104 0.317 RESID 429 (Y): CA 57.961 57.961 58.824 -0.863 RESID 429 (Y): CB 37.968 37.968 36.418 1.550 RESID 429 (Y): H 8.136 8.136 8.449 -0.313 RESID 430 (L): N 122.733 122.733 120.209 2.524 RESID 430 (L): HA 4.205 4.205 4.342 -0.137 RESID 430 (L): CA 54.950 54.950 54.968 -0.018 RESID 430 (L): CB 42.474 42.474 42.549 -0.075 RESID 430 (L): H 7.596 7.596 7.632 -0.036 RESID 431 (E): N 120.614 120.614 120.884 -0.270 RESID 431 (E): H 8.157 8.157 8.132 0.025 RESID 432 (D): HA 4.387 4.387 4.817 -0.430 RESID 432 (D): CA 54.365 54.365 53.725 0.640 RESID 432 (D): CB 41.027 41.027 42.816 -1.789 RESID 433 (S): N 116.511 116.511 115.370 1.141 RESID 433 (S): HA 4.222 4.222 3.396 0.826 RESID 433 (S): CA 57.811 57.811 57.178 0.633 RESID 433 (S): CB 64.342 64.342 63.641 0.702 RESID 433 (S): H 7.926 7.926 8.182 -0.256 RESID 434 (L): N 124.239 124.239 123.031 1.208 RESID 434 (L): HA 4.301 4.301 4.130 0.171 RESID 434 (L): CA 54.780 54.780 55.350 -0.570 RESID 434 (L): CB 43.682 43.682 43.366 0.316 RESID 434 (L): H 8.161 8.161 7.690 0.471 RESID 435 (C): N 121.658 121.658 124.005 -2.347 RESID 435 (C): HA 3.767 3.767 4.104 -0.337 RESID 435 (C): CA 60.505 60.505 59.456 1.049 RESID 435 (C): CB 31.833 31.833 27.750 4.083 RESID 435 (C): H 8.341 8.341 7.942 0.399 RESID 436 (H): N 129.654 129.654 125.252 4.402 RESID 436 (H): HA 4.436 4.436 4.672 -0.236 RESID 436 (H): CA 58.775 58.775 55.927 2.848 RESID 436 (H): CB 32.431 32.431 30.541 1.890 RESID 436 (H): H 9.087 9.087 8.226 0.861 RESID 437 (I): N 121.647 121.647 117.866 3.781 RESID 437 (I): HA 4.122 4.122 4.187 -0.065 RESID 437 (I): CA 61.632 61.632 61.408 0.224 RESID 437 (I): CB 35.149 35.149 39.187 -4.038 RESID 437 (I): H 9.294 9.294 7.644 1.650 RESID 438 (C): N 118.756 118.756 114.028 4.728 RESID 438 (C): HA 4.719 4.719 4.638 0.081 RESID 438 (C): CB 31.931 31.931 29.661 2.270 RESID 438 (C): H 8.503 8.503 7.672 0.831 RESID 439 (S): N 116.341 116.341 115.557 0.784 RESID 439 (S): HA 4.348 4.348 4.149 0.199 RESID 439 (S): CA 60.131 60.131 59.502 0.629 RESID 439 (S): CB 62.642 62.642 61.689 0.953 RESID 439 (S): H 7.561 7.561 8.040 -0.479 RESID 440 (S): N 113.455 113.455 114.228 -0.773 RESID 440 (S): HA 4.777 4.777 4.453 0.324 RESID 440 (S): CA 58.703 58.703 59.147 -0.444 RESID 440 (S): CB 65.681 65.681 63.970 1.711 RESID 440 (S): H 8.272 8.272 8.150 0.122 RESID 441 (Q): N 118.674 118.674 119.309 -0.635 RESID 441 (Q): HA 4.865 4.865 4.736 0.129 RESID 441 (Q): CA 52.802 52.802 53.148 -0.346 RESID 441 (Q): CB 30.560 30.560 29.115 1.445 RESID 441 (Q): H 7.355 7.355 7.481 -0.126 RESID 442 (P): HA 4.349 4.349 4.231 0.118 RESID 442 (P): CA 63.693 63.693 63.562 0.131 RESID 442 (P): CB 32.549 32.549 31.451 1.098 RESID 443 (G): N 110.126 110.126 106.128 3.998 RESID 443 (G): CA 46.097 46.097 44.789 1.308 RESID 443 (G): H 8.819 8.819 8.106 0.713 RESID 444 (P): HA 4.387 4.387 4.154 0.233 RESID 444 (P): CA 63.025 63.025 63.809 -0.784 RESID 444 (P): CB 32.737 32.737 31.580 1.157 RESID 445 (F): N 116.262 116.262 116.235 0.027 RESID 445 (F): HA 4.962 4.962 5.204 -0.242 RESID 445 (F): CA 56.014 56.014 55.790 0.224 RESID 445 (F): CB 40.028 40.028 42.406 -2.378 RESID 445 (F): H 8.066 8.066 7.762 0.304 RESID 446 (F): N 126.081 126.081 121.324 4.757 RESID 446 (F): HA 5.050 5.050 5.442 -0.392 RESID 446 (F): CA 56.775 56.775 56.890 -0.115 RESID 446 (F): CB 41.731 41.731 42.951 -1.220 RESID 446 (F): H 9.446 9.446 8.397 1.049 RESID 447 (C): N 128.746 128.746 123.931 4.815 RESID 447 (C): HA 4.874 4.874 5.027 -0.153 RESID 447 (C): CA 58.263 58.263 56.583 1.680 RESID 447 (C): CB 30.994 30.994 31.201 -0.207 RESID 447 (C): H 7.729 7.729 7.588 0.141 RESID 448 (R): N 125.530 125.530 121.224 4.306 RESID 448 (R): HA 4.080 4.080 4.557 -0.477 RESID 448 (R): CA 55.854 55.854 55.879 -0.025 RESID 448 (R): CB 31.200 31.200 30.746 0.454 RESID 448 (R): H 8.783 8.783 8.693 0.090 RESID 449 (D): N 123.969 123.969 122.992 0.977 RESID 449 (D): HA 4.155 4.155 4.684 -0.529 RESID 449 (D): CA 56.118 56.118 53.199 2.919 RESID 449 (D): CB 43.634 43.634 41.744 1.890 RESID 449 (D): H 8.117 8.117 7.722 0.395 RESID 450 (Q): N 125.410 125.410 122.542 2.868 RESID 450 (Q): HA 3.832 3.832 4.260 -0.428 RESID 450 (Q): CA 59.127 59.127 57.978 1.149 RESID 450 (Q): CB 28.699 28.699 28.526 0.173 RESID 450 (Q): H 8.670 8.670 8.892 -0.222 RESID 451 (V): N 113.164 113.164 111.066 2.098 RESID 451 (V): HA 4.240 4.240 4.482 -0.242 RESID 451 (V): CA 63.199 63.199 61.372 1.827 RESID 451 (V): CB 31.439 31.439 31.991 -0.552 RESID 451 (V): H 8.591 8.591 7.884 0.707 RESID 452 (C): N 120.986 120.986 115.069 5.917 RESID 452 (C): HA 4.502 4.502 4.982 -0.480 RESID 452 (C): CA 60.474 60.474 57.342 3.132 RESID 452 (C): CB 31.715 31.715 26.752 4.963 RESID 452 (C): H 7.963 7.963 7.827 0.136 RESID 453 (F): N 129.406 129.406 117.747 11.659 RESID 453 (F): HA 4.121 4.121 4.830 -0.709 RESID 453 (F): CA 59.700 59.700 56.772 2.928 RESID 453 (F): CB 38.328 38.328 37.079 1.249 RESID 453 (F): H 7.880 7.880 8.676 -0.796 RESID 454 (K): N 113.628 113.628 118.393 -4.765 RESID 454 (K): HA 4.423 4.423 4.805 -0.382 RESID 454 (K): CA 54.050 54.050 54.065 -0.015 RESID 454 (K): CB 37.833 37.833 36.287 1.546 RESID 454 (K): H 6.384 6.384 7.530 -1.146 RESID 455 (Y): N 117.756 117.756 116.990 0.766 RESID 455 (Y): HA 5.111 5.111 5.060 0.051 RESID 455 (Y): CA 58.616 58.616 58.977 -0.361 RESID 455 (Y): CB 39.956 39.956 39.824 0.132 RESID 455 (Y): H 7.100 7.100 7.791 -0.691 RESID 456 (F): N 117.529 117.529 117.361 0.168 RESID 456 (F): HA 6.342 6.342 5.144 1.198 RESID 456 (F): CA 57.017 57.017 56.827 0.190 RESID 456 (F): CB 45.138 45.138 44.434 0.704 RESID 456 (F): H 9.527 9.527 9.177 0.350 RESID 457 (C): N 119.575 119.575 116.832 2.743 RESID 457 (C): HA 5.435 5.435 5.250 0.185 RESID 457 (C): CA 58.044 58.044 56.820 1.224 RESID 457 (C): CB 32.277 32.277 31.298 0.979 RESID 457 (C): H 9.710 9.710 9.098 0.612 RESID 458 (R): N 120.479 120.479 121.296 -0.817 RESID 458 (R): HA 3.750 3.750 4.044 -0.294 RESID 458 (R): CA 60.863 60.863 60.379 0.484 RESID 458 (R): CB 30.407 30.407 30.370 0.037 RESID 458 (R): H 9.300 9.300 9.017 0.283 RESID 459 (S): N 114.502 114.502 114.140 0.362 RESID 459 (S): HA 4.424 4.424 4.395 0.029 RESID 459 (S): CA 62.116 62.116 61.319 0.797 RESID 459 (S): CB 62.828 62.828 63.514 -0.686 RESID 459 (S): H 8.482 8.482 8.623 -0.141 RESID 460 (C): N 126.957 126.957 117.366 9.591 RESID 460 (C): HA 4.402 4.402 4.984 -0.582 RESID 460 (C): CA 65.041 65.041 58.646 6.395 RESID 460 (C): CB 30.694 30.694 26.962 3.732 RESID 460 (C): H 9.474 9.474 8.039 1.435 RESID 461 (W): N 121.032 121.032 124.577 -3.545 RESID 461 (W): HA 3.259 3.259 4.121 -0.862 RESID 461 (W): CA 62.794 62.794 61.286 1.508 RESID 461 (W): CB 27.672 27.672 29.177 -1.505 RESID 461 (W): H 9.553 9.553 8.924 0.629 RESID 462 (H): N 119.358 119.358 115.707 3.651 RESID 462 (H): HA 4.280 4.280 4.486 -0.206 RESID 462 (H): CA 59.828 59.828 59.480 0.348 RESID 462 (H): CB 30.330 30.330 29.679 0.651 RESID 462 (H): H 8.007 8.007 7.707 0.300 RESID 463 (W): N 121.005 121.005 121.758 -0.753 RESID 463 (W): HA 4.179 4.179 4.452 -0.273 RESID 463 (W): CA 60.915 60.915 60.452 0.464 RESID 463 (W): CB 28.556 28.556 29.673 -1.117 RESID 463 (W): H 8.146 8.146 7.880 0.266 RESID 464 (R): N 117.937 117.937 117.154 0.783 RESID 464 (R): HA 3.160 3.160 3.865 -0.705 RESID 464 (R): CA 57.153 57.153 56.072 1.081 RESID 464 (R): CB 29.998 29.998 30.305 -0.307 RESID 464 (R): H 8.136 8.136 7.290 0.846 RESID 465 (H): N 109.139 109.139 115.640 -6.501 RESID 465 (H): HA 3.729 3.729 4.507 -0.778 RESID 465 (H): CA 58.797 58.797 55.841 2.956 RESID 465 (H): CB 25.377 25.377 30.527 -5.150 RESID 465 (H): H 7.359 7.359 7.945 -0.586 RESID 466 (S): N 112.123 112.123 115.568 -3.445 RESID 466 (S): HA 4.273 4.273 4.429 -0.156 RESID 466 (S): CA 58.999 58.999 59.015 -0.016 RESID 466 (S): CB 63.431 63.431 62.857 0.574 RESID 466 (S): H 6.897 6.897 7.921 -1.024 RESID 467 (M): N 121.282 121.282 117.582 3.700 RESID 467 (M): HA 4.133 4.133 4.596 -0.463 RESID 467 (M): CA 55.435 55.435 54.870 0.565 RESID 467 (M): CB 33.206 33.206 31.666 1.540 RESID 467 (M): H 6.766 6.766 7.245 -0.479 RESID 468 (E): N 122.864 122.864 117.771 5.093 RESID 468 (E): HA 3.754 3.754 3.990 -0.236 RESID 468 (E): CA 58.708 58.708 57.591 1.117 RESID 468 (E): CB 29.457 29.457 28.750 0.707 RESID 468 (E): H 8.455 8.455 8.435 0.020 RESID 469 (G): N 112.643 112.643 105.256 7.387 RESID 469 (G): CA 45.398 45.398 45.483 -0.086 RESID 469 (G): H 8.893 8.893 8.047 0.846 RESID 470 (L): N 118.167 118.167 117.575 0.592 RESID 470 (L): HA 3.862 3.862 4.361 -0.499 RESID 470 (L): CA 54.284 54.284 53.285 0.999 RESID 470 (L): CB 42.923 42.923 41.313 1.610 RESID 470 (L): H 7.642 7.642 7.606 0.036 RESID 471 (R): N 115.958 115.958 120.430 -4.472 RESID 471 (R): HA 4.328 4.328 4.169 0.159 RESID 471 (R): CA 58.357 58.357 57.551 0.806 RESID 471 (R): CB 30.183 30.183 29.448 0.735 RESID 471 (R): H 7.256 7.256 8.405 -1.149 RESID 472 (H): N 113.710 113.710 112.578 1.132 RESID 472 (H): HA 4.635 4.635 4.628 0.007 RESID 472 (H): CA 56.199 56.199 55.693 0.506 RESID 472 (H): CB 30.157 30.157 29.111 1.046 RESID 472 (H): H 8.410 8.410 8.309 0.101 RESID 473 (H): N 122.456 122.456 120.196 2.260 RESID 473 (H): HA 4.418 4.418 4.484 -0.066 RESID 473 (H): CA 55.485 55.485 56.082 -0.597 RESID 473 (H): CB 31.291 31.291 30.574 0.717 RESID 473 (H): H 6.899 6.899 7.267 -0.368 RESID 474 (S): N 117.590 117.590 115.972 1.618 RESID 474 (S): HA 5.065 5.065 4.898 0.167 RESID 474 (S): CA 55.164 55.164 54.495 0.669 RESID 474 (S): CB 64.749 64.749 64.809 -0.060 RESID 474 (S): H 8.600 8.600 8.566 0.034 RESID 475 (P): HA 4.258 4.258 4.809 -0.551 RESID 475 (P): CA 62.975 62.975 62.384 0.591 RESID 475 (P): CB 31.696 31.696 31.909 -0.213 RESID 476 (L): N 123.672 123.672 124.778 -1.106 RESID 476 (L): CB 44.146 44.146 44.503 -0.357 RESID 476 (L): H 8.843 8.843 8.541 0.302 RESID 477 (M): N 122.428 122.428 117.667 4.761 RESID 477 (M): HA 4.918 4.918 4.922 -0.004 RESID 477 (M): CA 54.604 54.604 54.383 0.221 RESID 477 (M): CB 34.225 34.225 34.754 -0.529 RESID 477 (M): H 8.564 8.564 8.151 0.413 RESID 478 (R): N 123.419 123.419 121.040 2.379 RESID 478 (R): CB 32.024 32.024 31.776 0.248 RESID 478 (R): H 8.825 8.825 8.501 0.324 RESID 481 (K): N 122.000 122.000 120.284 1.716 RESID 481 (K): H 8.284 8.284 7.557 0.727 RESID 482 (N): N 119.466 119.466 119.394 0.072 RESID 482 (N): H 8.379 8.379 8.363 0.016 RESID 483 (R): N 121.400 121.400 120.667 0.733 RESID 483 (R): H 8.302 8.302 8.638 -0.336 RESID 485 (S): N 115.800 115.800 115.326 0.474 RESID 485 (S): H 8.112 8.112 7.948 0.164 N HA C CA CB H RESID 428 (P): ----- -0.177 ----- 0.192 -0.053 ----- RESID 429 (Y): 1.677 0.317 ----- -0.863 1.550 -0.313 RESID 430 (L): 2.524 -0.137 ----- -0.018 -0.075 -0.036 RESID 431 (E): -0.270 ----- ----- ----- ----- 0.025 RESID 432 (D): ----- -0.430 ----- 0.640 -1.789 ----- RESID 433 (S): 1.141 0.826 ----- 0.633 0.702 -0.256 RESID 434 (L): 1.208 0.171 ----- -0.570 0.316 0.471 RESID 435 (C): -2.347 -0.337 ----- 1.049 4.083 0.399 RESID 436 (H): 4.402 -0.236 ----- 2.848 1.890 0.861 RESID 437 (I): 3.781 -0.065 ----- 0.224 -4.038 1.650 RESID 438 (C): 4.728 0.081 ----- ----- 2.270 0.831 RESID 439 (S): 0.784 0.199 ----- 0.629 0.953 -0.479 RESID 440 (S): -0.773 0.324 ----- -0.444 1.711 0.122 RESID 441 (Q): -0.635 0.129 ----- -0.346 1.445 -0.126 RESID 442 (P): ----- 0.118 ----- 0.131 1.098 ----- RESID 443 (G): 3.998 ----- ----- 1.308 ----- 0.713 RESID 444 (P): ----- 0.233 ----- -0.784 1.157 ----- RESID 445 (F): 0.027 -0.242 ----- 0.224 -2.378 0.304 RESID 446 (F): 4.757 -0.392 ----- -0.115 -1.220 1.049 RESID 447 (C): 4.815 -0.153 ----- 1.680 -0.207 0.141 RESID 448 (R): 4.306 -0.477 ----- -0.025 0.454 0.090 RESID 449 (D): 0.977 -0.529 ----- 2.919 1.890 0.395 RESID 450 (Q): 2.868 -0.428 ----- 1.149 0.173 -0.222 RESID 451 (V): 2.098 -0.242 ----- 1.827 -0.552 0.707 RESID 452 (C): 5.917 -0.480 ----- 3.132 4.963 0.136 RESID 453 (F): 11.659 -0.709 ----- 2.928 1.249 -0.796 RESID 454 (K): -4.765 -0.382 ----- -0.015 1.546 -1.146 RESID 455 (Y): 0.766 0.051 ----- -0.361 0.132 -0.691 RESID 456 (F): 0.168 1.198 ----- 0.190 0.704 0.350 RESID 457 (C): 2.743 0.185 ----- 1.224 0.979 0.612 RESID 458 (R): -0.817 -0.294 ----- 0.484 0.037 0.283 RESID 459 (S): 0.362 0.029 ----- 0.797 -0.686 -0.141 RESID 460 (C): 9.591 -0.582 ----- 6.395 3.732 1.435 RESID 461 (W): -3.545 -0.862 ----- 1.508 -1.505 0.629 RESID 462 (H): 3.651 -0.206 ----- 0.348 0.651 0.300 RESID 463 (W): -0.753 -0.273 ----- 0.464 -1.117 0.266 RESID 464 (R): 0.783 -0.705 ----- 1.081 -0.307 0.846 RESID 465 (H): -6.501 -0.778 ----- 2.956 -5.150 -0.586 RESID 466 (S): -3.445 -0.156 ----- -0.016 0.574 -1.024 RESID 467 (M): 3.700 -0.463 ----- 0.565 1.540 -0.479 RESID 468 (E): 5.093 -0.236 ----- 1.117 0.707 0.020 RESID 469 (G): 7.387 ----- ----- -0.086 ----- 0.846 RESID 470 (L): 0.592 -0.499 ----- 0.999 1.610 0.036 RESID 471 (R): -4.472 0.159 ----- 0.806 0.735 -1.149 RESID 472 (H): 1.132 0.007 ----- 0.506 1.046 0.101 RESID 473 (H): 2.260 -0.066 ----- -0.597 0.717 -0.368 RESID 474 (S): 1.618 0.167 ----- 0.669 -0.060 0.034 RESID 475 (P): ----- -0.551 ----- 0.591 -0.213 ----- RESID 476 (L): -1.106 ----- ----- ----- -0.357 0.302 RESID 477 (M): 4.761 -0.004 ----- 0.221 -0.529 0.413 RESID 478 (R): 2.379 ----- ----- ----- 0.248 0.324 RESID 481 (K): 1.716 ----- ----- ----- ----- 0.727 RESID 482 (N): 0.072 ----- ----- ----- ----- 0.016 RESID 483 (R): 0.733 ----- ----- ----- ----- -0.336 RESID 485 (S): 0.474 ----- ----- ----- ----- 0.164 DATA CS_STAT_INFO N RMS: 3.727 ppm Count: 51 Average Difference: -1.664 +/- 3.369 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 51 Average Difference: 0.171 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.514 ppm Count: 48 Average Difference: -0.778 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 1.799 ppm Count: 49 Average Difference: -0.365 +/- 1.780 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 51 Average Difference: -0.131 +/- 0.605 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 427 (D): N 125.779 125.779 123.814 1.965 RESID 427 (D): HA 4.829 4.829 4.885 -0.056 RESID 427 (D): CA 52.150 52.150 53.468 -1.318 RESID 427 (D): CB 41.537 41.537 41.384 0.153 RESID 427 (D): H 8.293 8.293 8.401 -0.108 RESID 428 (P): HA 4.229 4.229 4.464 -0.235 RESID 428 (P): CA 63.337 63.337 62.508 0.829 RESID 428 (P): CB 32.019 32.019 32.460 -0.441 RESID 429 (Y): N 119.152 119.152 119.570 -0.418 RESID 429 (Y): HA 4.421 4.421 4.451 -0.030 RESID 429 (Y): CA 57.961 57.961 59.273 -1.312 RESID 429 (Y): CB 37.968 37.968 38.847 -0.879 RESID 429 (Y): H 8.136 8.136 8.273 -0.137 RESID 430 (L): N 122.733 122.733 114.514 8.219 RESID 430 (L): HA 4.205 4.205 4.705 -0.500 RESID 430 (L): CA 54.950 54.950 53.616 1.334 RESID 430 (L): CB 42.474 42.474 45.259 -2.785 RESID 430 (L): H 7.596 7.596 7.338 0.258 RESID 431 (E): N 120.614 120.614 119.037 1.577 RESID 431 (E): H 8.157 8.157 8.441 -0.284 RESID 432 (D): HA 4.387 4.387 4.546 -0.159 RESID 432 (D): CA 54.365 54.365 55.000 -0.635 RESID 432 (D): CB 41.027 41.027 40.886 0.141 RESID 433 (S): N 116.511 116.511 113.142 3.369 RESID 433 (S): HA 4.222 4.222 3.806 0.416 RESID 433 (S): CA 57.811 57.811 57.011 0.799 RESID 433 (S): CB 64.342 64.342 63.033 1.309 RESID 433 (S): H 7.926 7.926 7.649 0.277 RESID 434 (L): N 124.239 124.239 123.196 1.043 RESID 434 (L): HA 4.301 4.301 4.120 0.181 RESID 434 (L): CA 54.780 54.780 55.389 -0.609 RESID 434 (L): CB 43.682 43.682 43.114 0.568 RESID 434 (L): H 8.161 8.161 7.140 1.021 RESID 435 (C): N 121.658 121.658 124.758 -3.100 RESID 435 (C): HA 3.767 3.767 4.268 -0.501 RESID 435 (C): CA 60.505 60.505 59.945 0.560 RESID 435 (C): CB 31.833 31.833 27.773 4.060 RESID 435 (C): H 8.341 8.341 8.069 0.272 RESID 436 (H): N 129.654 129.654 126.841 2.813 RESID 436 (H): HA 4.436 4.436 4.659 -0.223 RESID 436 (H): CA 58.775 58.775 57.712 1.063 RESID 436 (H): CB 32.431 32.431 30.606 1.825 RESID 436 (H): H 9.087 9.087 8.373 0.714 RESID 437 (I): N 121.647 121.647 118.369 3.278 RESID 437 (I): HA 4.122 4.122 4.211 -0.089 RESID 437 (I): CA 61.632 61.632 61.832 -0.200 RESID 437 (I): CB 35.149 35.149 38.596 -3.447 RESID 437 (I): H 9.294 9.294 7.774 1.520 RESID 438 (C): N 118.756 118.756 113.945 4.811 RESID 438 (C): HA 4.719 4.719 4.828 -0.109 RESID 438 (C): CB 31.931 31.931 29.391 2.540 RESID 438 (C): H 8.503 8.503 7.878 0.625 RESID 439 (S): N 116.341 116.341 116.356 -0.015 RESID 439 (S): HA 4.348 4.348 4.086 0.262 RESID 439 (S): CA 60.131 60.131 59.448 0.683 RESID 439 (S): CB 62.642 62.642 61.478 1.164 RESID 439 (S): H 7.561 7.561 8.332 -0.771 RESID 440 (S): N 113.455 113.455 114.163 -0.708 RESID 440 (S): HA 4.777 4.777 4.494 0.283 RESID 440 (S): CA 58.703 58.703 59.658 -0.955 RESID 440 (S): CB 65.681 65.681 64.097 1.584 RESID 440 (S): H 8.272 8.272 8.108 0.164 RESID 441 (Q): N 118.674 118.674 118.957 -0.283 RESID 441 (Q): HA 4.865 4.865 4.725 0.140 RESID 441 (Q): CA 52.802 52.802 53.242 -0.440 RESID 441 (Q): CB 30.560 30.560 29.282 1.278 RESID 441 (Q): H 7.355 7.355 7.387 -0.032 RESID 442 (P): HA 4.349 4.349 4.311 0.038 RESID 442 (P): CA 63.693 63.693 63.299 0.394 RESID 442 (P): CB 32.549 32.549 31.750 0.799 RESID 443 (G): N 110.126 110.126 106.055 4.071 RESID 443 (G): CA 46.097 46.097 44.802 1.295 RESID 443 (G): H 8.819 8.819 8.093 0.726 RESID 444 (P): HA 4.387 4.387 4.098 0.289 RESID 444 (P): CA 63.025 63.025 63.909 -0.884 RESID 444 (P): CB 32.737 32.737 31.620 1.117 RESID 445 (F): N 116.262 116.262 117.279 -1.017 RESID 445 (F): HA 4.962 4.962 4.799 0.163 RESID 445 (F): CA 56.014 56.014 56.772 -0.758 RESID 445 (F): CB 40.028 40.028 42.438 -2.410 RESID 445 (F): H 8.066 8.066 7.833 0.233 RESID 446 (F): N 126.081 126.081 121.126 4.955 RESID 446 (F): HA 5.050 5.050 5.543 -0.493 RESID 446 (F): CA 56.775 56.775 56.448 0.327 RESID 446 (F): CB 41.731 41.731 43.535 -1.804 RESID 446 (F): H 9.446 9.446 8.674 0.772 RESID 447 (C): N 128.746 128.746 124.165 4.581 RESID 447 (C): HA 4.874 4.874 4.949 -0.075 RESID 447 (C): CA 58.263 58.263 57.865 0.398 RESID 447 (C): CB 30.994 30.994 30.458 0.536 RESID 447 (C): H 7.729 7.729 7.453 0.276 RESID 448 (R): N 125.530 125.530 127.255 -1.725 RESID 448 (R): HA 4.080 4.080 4.823 -0.743 RESID 448 (R): CA 55.854 55.854 55.527 0.327 RESID 448 (R): CB 31.200 31.200 30.957 0.243 RESID 448 (R): H 8.783 8.783 8.497 0.286 RESID 449 (D): N 123.969 123.969 122.903 1.066 RESID 449 (D): HA 4.155 4.155 4.802 -0.647 RESID 449 (D): CA 56.118 56.118 52.946 3.172 RESID 449 (D): CB 43.634 43.634 44.089 -0.455 RESID 449 (D): H 8.117 8.117 8.302 -0.185 RESID 450 (Q): N 125.410 125.410 119.385 6.025 RESID 450 (Q): HA 3.832 3.832 4.137 -0.305 RESID 450 (Q): CA 59.127 59.127 57.929 1.198 RESID 450 (Q): CB 28.699 28.699 28.866 -0.167 RESID 450 (Q): H 8.670 8.670 8.812 -0.142 RESID 451 (V): N 113.164 113.164 109.211 3.953 RESID 451 (V): HA 4.240 4.240 4.445 -0.205 RESID 451 (V): CA 63.199 63.199 61.521 1.678 RESID 451 (V): CB 31.439 31.439 33.103 -1.664 RESID 451 (V): H 8.591 8.591 7.818 0.773 RESID 452 (C): N 120.986 120.986 120.026 0.960 RESID 452 (C): HA 4.502 4.502 5.119 -0.617 RESID 452 (C): CA 60.474 60.474 58.917 1.557 RESID 452 (C): CB 31.715 31.715 29.705 2.010 RESID 452 (C): H 7.963 7.963 7.699 0.265 RESID 453 (F): N 129.406 129.406 118.384 11.022 RESID 453 (F): HA 4.121 4.121 4.950 -0.829 RESID 453 (F): CA 59.700 59.700 56.697 3.003 RESID 453 (F): CB 38.328 38.328 38.811 -0.483 RESID 453 (F): H 7.880 7.880 8.433 -0.553 RESID 454 (K): N 113.628 113.628 118.687 -5.059 RESID 454 (K): HA 4.423 4.423 4.373 0.050 RESID 454 (K): CA 54.050 54.050 53.827 0.223 RESID 454 (K): CB 37.833 37.833 36.453 1.381 RESID 454 (K): H 6.384 6.384 7.065 -0.681 RESID 455 (Y): N 117.756 117.756 117.237 0.519 RESID 455 (Y): HA 5.111 5.111 5.099 0.012 RESID 455 (Y): CA 58.616 58.616 58.711 -0.094 RESID 455 (Y): CB 39.956 39.956 40.010 -0.054 RESID 455 (Y): H 7.100 7.100 8.520 -1.420 RESID 456 (F): N 117.529 117.529 117.414 0.115 RESID 456 (F): HA 6.342 6.342 5.081 1.261 RESID 456 (F): CA 57.017 57.017 56.817 0.200 RESID 456 (F): CB 45.138 45.138 44.341 0.797 RESID 456 (F): H 9.527 9.527 9.160 0.367 RESID 457 (C): N 119.575 119.575 116.620 2.955 RESID 457 (C): HA 5.435 5.435 5.278 0.157 RESID 457 (C): CA 58.044 58.044 56.574 1.470 RESID 457 (C): CB 32.277 32.277 31.243 1.034 RESID 457 (C): H 9.710 9.710 8.904 0.806 RESID 458 (R): N 120.479 120.479 119.934 0.545 RESID 458 (R): HA 3.750 3.750 3.787 -0.037 RESID 458 (R): CA 60.863 60.863 59.517 1.346 RESID 458 (R): CB 30.407 30.407 29.916 0.491 RESID 458 (R): H 9.300 9.300 8.883 0.417 RESID 459 (S): N 114.502 114.502 114.187 0.315 RESID 459 (S): HA 4.424 4.424 4.131 0.293 RESID 459 (S): CA 62.116 62.116 60.657 1.459 RESID 459 (S): CB 62.828 62.828 62.987 -0.159 RESID 459 (S): H 8.482 8.482 8.056 0.426 RESID 460 (C): N 126.957 126.957 117.968 8.989 RESID 460 (C): HA 4.402 4.402 3.917 0.485 RESID 460 (C): CA 65.041 65.041 58.180 6.861 RESID 460 (C): CB 30.694 30.694 26.367 4.327 RESID 460 (C): H 9.474 9.474 7.494 1.980 RESID 461 (W): N 121.032 121.032 123.976 -2.944 RESID 461 (W): HA 3.259 3.259 4.003 -0.744 RESID 461 (W): CA 62.794 62.794 60.976 1.818 RESID 461 (W): CB 27.672 27.672 28.934 -1.262 RESID 461 (W): H 9.553 9.553 8.494 1.059 RESID 462 (H): N 119.358 119.358 115.273 4.085 RESID 462 (H): HA 4.280 4.280 4.493 -0.213 RESID 462 (H): CA 59.828 59.828 58.760 1.069 RESID 462 (H): CB 30.330 30.330 29.289 1.041 RESID 462 (H): H 8.007 8.007 7.389 0.618 RESID 463 (W): N 121.005 121.005 118.810 2.195 RESID 463 (W): HA 4.179 4.179 4.596 -0.417 RESID 463 (W): CA 60.915 60.915 58.759 2.156 RESID 463 (W): CB 28.556 28.556 28.692 -0.136 RESID 463 (W): H 8.146 8.146 7.514 0.632 RESID 464 (R): N 117.937 117.937 115.722 2.215 RESID 464 (R): HA 3.160 3.160 4.164 -1.004 RESID 464 (R): CA 57.153 57.153 55.151 2.002 RESID 464 (R): CB 29.998 29.998 30.826 -0.828 RESID 464 (R): H 8.136 8.136 7.221 0.915 RESID 465 (H): N 109.139 109.139 114.612 -5.473 RESID 465 (H): HA 3.729 3.729 4.471 -0.742 RESID 465 (H): CA 58.797 58.797 55.768 3.029 RESID 465 (H): CB 25.377 25.377 30.797 -5.420 RESID 465 (H): H 7.359 7.359 7.729 -0.370 RESID 466 (S): N 112.123 112.123 115.381 -3.258 RESID 466 (S): HA 4.273 4.273 4.426 -0.153 RESID 466 (S): CA 58.999 58.999 59.377 -0.377 RESID 466 (S): CB 63.431 63.431 63.551 -0.120 RESID 466 (S): H 6.897 6.897 7.806 -0.909 RESID 467 (M): N 121.282 121.282 118.846 2.436 RESID 467 (M): HA 4.133 4.133 4.864 -0.731 RESID 467 (M): CA 55.435 55.435 53.996 1.439 RESID 467 (M): CB 33.206 33.206 34.933 -1.727 RESID 467 (M): H 6.766 6.766 7.389 -0.623 RESID 468 (E): N 122.864 122.864 120.544 2.320 RESID 468 (E): HA 3.754 3.754 4.132 -0.378 RESID 468 (E): CA 58.708 58.708 58.135 0.573 RESID 468 (E): CB 29.457 29.457 29.229 0.229 RESID 468 (E): H 8.455 8.455 8.937 -0.482 RESID 469 (G): N 112.643 112.643 104.824 7.819 RESID 469 (G): CA 45.398 45.398 45.531 -0.133 RESID 469 (G): H 8.893 8.893 8.035 0.858 RESID 470 (L): N 118.167 118.167 117.336 0.831 RESID 470 (L): HA 3.862 3.862 4.163 -0.301 RESID 470 (L): CA 54.284 54.284 54.132 0.152 RESID 470 (L): CB 42.923 42.923 42.327 0.596 RESID 470 (L): H 7.642 7.642 7.532 0.110 RESID 471 (R): N 115.958 115.958 119.615 -3.657 RESID 471 (R): HA 4.328 4.328 4.455 -0.127 RESID 471 (R): CA 58.357 58.357 56.911 1.446 RESID 471 (R): CB 30.183 30.183 28.997 1.186 RESID 471 (R): H 7.256 7.256 7.658 -0.402 RESID 472 (H): N 113.710 113.710 112.597 1.113 RESID 472 (H): HA 4.635 4.635 4.841 -0.206 RESID 472 (H): CA 56.199 56.199 54.887 1.312 RESID 472 (H): CB 30.157 30.157 28.798 1.359 RESID 472 (H): H 8.410 8.410 7.568 0.842 RESID 473 (H): N 122.456 122.456 121.368 1.088 RESID 473 (H): HA 4.418 4.418 4.564 -0.146 RESID 473 (H): CA 55.485 55.485 56.123 -0.638 RESID 473 (H): CB 31.291 31.291 30.645 0.646 RESID 473 (H): H 6.899 6.899 7.225 -0.326 RESID 474 (S): N 117.590 117.590 115.976 1.614 RESID 474 (S): HA 5.065 5.065 4.933 0.132 RESID 474 (S): CA 55.164 55.164 55.050 0.114 RESID 474 (S): CB 64.749 64.749 64.882 -0.133 RESID 474 (S): H 8.600 8.600 8.530 0.070 RESID 475 (P): HA 4.258 4.258 4.300 -0.042 RESID 475 (P): CA 62.975 62.975 62.891 0.084 RESID 475 (P): CB 31.696 31.696 31.986 -0.290 RESID 476 (L): N 123.672 123.672 122.878 0.794 RESID 476 (L): CB 44.146 44.146 46.225 -2.079 RESID 476 (L): H 8.843 8.843 8.130 0.713 RESID 477 (M): N 122.428 122.428 120.426 2.002 RESID 477 (M): HA 4.918 4.918 4.759 0.159 RESID 477 (M): CA 54.604 54.604 56.515 -1.911 RESID 477 (M): CB 34.225 34.225 33.661 0.564 RESID 477 (M): H 8.564 8.564 8.560 0.004 RESID 478 (R): N 123.419 123.419 119.726 3.693 RESID 478 (R): CB 32.024 32.024 32.184 -0.160 RESID 478 (R): H 8.825 8.825 7.838 0.987 RESID 481 (K): N 122.000 122.000 120.021 1.979 RESID 481 (K): H 8.284 8.284 8.502 -0.218 RESID 482 (N): N 119.466 119.466 118.704 0.762 RESID 482 (N): H 8.379 8.379 8.535 -0.156 RESID 483 (R): N 121.400 121.400 119.304 2.096 RESID 483 (R): H 8.302 8.302 8.437 -0.135 RESID 485 (S): N 115.800 115.800 115.067 0.733 RESID 485 (S): H 8.112 8.112 8.312 -0.200 N HA C CA CB H RESID 428 (P): ----- -0.235 ----- 0.829 -0.441 ----- RESID 429 (Y): -0.418 -0.030 ----- -1.312 -0.879 -0.137 RESID 430 (L): 8.219 -0.500 ----- 1.334 -2.785 0.258 RESID 431 (E): 1.577 ----- ----- ----- ----- -0.284 RESID 432 (D): ----- -0.159 ----- -0.635 0.141 ----- RESID 433 (S): 3.369 0.416 ----- 0.799 1.309 0.277 RESID 434 (L): 1.043 0.181 ----- -0.609 0.568 1.021 RESID 435 (C): -3.100 -0.501 ----- 0.560 4.060 0.272 RESID 436 (H): 2.813 -0.223 ----- 1.063 1.825 0.714 RESID 437 (I): 3.278 -0.089 ----- -0.200 -3.447 1.520 RESID 438 (C): 4.811 -0.109 ----- ----- 2.540 0.625 RESID 439 (S): -0.015 0.262 ----- 0.683 1.164 -0.771 RESID 440 (S): -0.708 0.283 ----- -0.955 1.584 0.164 RESID 441 (Q): -0.283 0.140 ----- -0.440 1.278 -0.032 RESID 442 (P): ----- 0.038 ----- 0.394 0.799 ----- RESID 443 (G): 4.071 ----- ----- 1.295 ----- 0.726 RESID 444 (P): ----- 0.289 ----- -0.884 1.117 ----- RESID 445 (F): -1.017 0.163 ----- -0.758 -2.410 0.233 RESID 446 (F): 4.955 -0.493 ----- 0.327 -1.804 0.772 RESID 447 (C): 4.581 -0.075 ----- 0.398 0.536 0.276 RESID 448 (R): -1.725 -0.743 ----- 0.327 0.243 0.286 RESID 449 (D): 1.066 -0.647 ----- 3.172 -0.455 -0.185 RESID 450 (Q): 6.025 -0.305 ----- 1.198 -0.167 -0.142 RESID 451 (V): 3.953 -0.205 ----- 1.678 -1.664 0.773 RESID 452 (C): 0.960 -0.617 ----- 1.557 2.010 0.265 RESID 453 (F): 11.022 -0.829 ----- 3.003 -0.483 -0.553 RESID 454 (K): -5.059 0.050 ----- 0.223 1.381 -0.681 RESID 455 (Y): 0.519 0.012 ----- -0.094 -0.054 -1.420 RESID 456 (F): 0.115 1.261 ----- 0.200 0.797 0.367 RESID 457 (C): 2.955 0.157 ----- 1.470 1.034 0.806 RESID 458 (R): 0.545 -0.037 ----- 1.346 0.491 0.417 RESID 459 (S): 0.315 0.293 ----- 1.459 -0.159 0.426 RESID 460 (C): 8.989 0.485 ----- 6.861 4.327 1.980 RESID 461 (W): -2.944 -0.744 ----- 1.818 -1.262 1.059 RESID 462 (H): 4.085 -0.213 ----- 1.069 1.041 0.618 RESID 463 (W): 2.195 -0.417 ----- 2.156 -0.136 0.632 RESID 464 (R): 2.215 -1.004 ----- 2.002 -0.828 0.915 RESID 465 (H): -5.473 -0.742 ----- 3.029 -5.420 -0.370 RESID 466 (S): -3.258 -0.153 ----- -0.377 -0.120 -0.909 RESID 467 (M): 2.436 -0.731 ----- 1.439 -1.727 -0.623 RESID 468 (E): 2.320 -0.378 ----- 0.573 0.229 -0.482 RESID 469 (G): 7.819 ----- ----- -0.133 ----- 0.858 RESID 470 (L): 0.831 -0.301 ----- 0.152 0.596 0.110 RESID 471 (R): -3.657 -0.127 ----- 1.446 1.186 -0.402 RESID 472 (H): 1.113 -0.206 ----- 1.312 1.359 0.842 RESID 473 (H): 1.088 -0.146 ----- -0.638 0.646 -0.326 RESID 474 (S): 1.614 0.132 ----- 0.114 -0.133 0.070 RESID 475 (P): ----- -0.042 ----- 0.084 -0.290 ----- RESID 476 (L): 0.794 ----- ----- ----- -2.079 0.713 RESID 477 (M): 2.002 0.159 ----- -1.911 0.564 0.004 RESID 478 (R): 3.693 ----- ----- ----- -0.160 0.987 RESID 481 (K): 1.979 ----- ----- ----- ----- -0.218 RESID 482 (N): 0.762 ----- ----- ----- ----- -0.156 RESID 483 (R): 2.096 ----- ----- ----- ----- -0.135 RESID 485 (S): 0.733 ----- ----- ----- ----- -0.200 DATA CS_STAT_INFO N RMS: 3.680 ppm Count: 51 Average Difference: -1.711 +/- 3.291 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 51 Average Difference: 0.170 +/- 0.454 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.619 ppm Count: 48 Average Difference: -0.731 +/- 1.459 ppm DATA CS_STAT_INFO CB RMS: 1.692 ppm Count: 49 Average Difference: -0.124 +/- 1.705 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 51 Average Difference: -0.213 +/- 0.640 ppm