For BMRB entry 19251: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.469 -0.013 RESID 430 (S): CA 59.810 59.810 58.099 1.711 RESID 430 (S): CB 65.000 65.000 64.160 0.840 RESID 431 (E): N 123.000 123.000 123.739 -0.739 RESID 431 (E): HA 4.285 4.285 4.589 -0.304 RESID 431 (E): CA 57.560 57.560 56.174 1.386 RESID 431 (E): CB 31.560 31.560 29.310 2.250 RESID 431 (E): H 8.334 8.334 8.702 -0.368 RESID 432 (L): N 124.600 124.600 122.895 1.705 RESID 432 (L): HA 4.655 4.655 4.836 -0.181 RESID 432 (L): CA 54.740 54.740 53.383 1.357 RESID 432 (L): CB 42.960 42.960 42.077 0.883 RESID 432 (L): H 8.203 8.203 7.896 0.307 RESID 433 (P): HA 4.392 4.392 4.334 0.058 RESID 433 (P): CA 64.730 64.730 63.525 1.205 RESID 433 (P): CB 33.210 33.210 32.147 1.063 RESID 434 (E): N 120.800 120.800 116.531 4.269 RESID 434 (E): HA 4.123 4.123 4.080 0.043 RESID 434 (E): CA 59.170 59.170 56.346 2.824 RESID 434 (E): CB 30.950 30.950 28.627 2.323 RESID 434 (E): H 8.605 8.605 8.550 0.055 RESID 435 (L): N 121.600 121.600 120.252 1.348 RESID 435 (L): CA 57.510 57.510 57.478 0.032 RESID 435 (L): CB 43.290 43.290 42.016 1.274 RESID 435 (L): H 8.099 8.099 8.156 -0.057 RESID 436 (L): N 121.100 121.100 117.901 3.199 RESID 436 (L): CA 57.040 57.040 57.129 -0.089 RESID 436 (L): CB 43.210 43.210 41.596 1.614 RESID 436 (L): H 7.900 7.900 7.726 0.174 RESID 437 (R): N 120.900 120.900 117.487 3.413 RESID 437 (R): CA 58.020 58.020 56.678 1.342 RESID 437 (R): CB 31.720 31.720 29.932 1.788 RESID 437 (R): H 7.966 7.966 8.054 -0.088 RESID 444 (G): CA 46.440 46.440 44.305 2.135 RESID 445 (D): N 121.100 121.100 121.710 -0.610 RESID 445 (D): HA 4.688 4.688 4.782 -0.094 RESID 445 (D): CA 55.450 55.450 53.608 1.842 RESID 445 (D): CB 42.980 42.980 42.007 0.973 RESID 445 (D): H 8.193 8.193 8.323 -0.130 RESID 446 (L): N 124.200 124.200 123.809 0.391 RESID 446 (L): CA 55.260 55.260 51.783 3.477 RESID 446 (L): CB 42.680 42.680 44.425 -1.745 RESID 446 (L): H 8.269 8.269 8.028 0.241 RESID 447 (P): HA 4.390 4.390 4.405 -0.015 RESID 447 (P): CA 65.130 65.130 65.097 0.034 RESID 447 (P): CB 31.710 31.710 32.111 -0.402 RESID 448 (K): N 121.200 121.200 118.683 2.517 RESID 448 (K): HA 4.224 4.224 4.237 -0.013 RESID 448 (K): CA 58.600 58.600 60.232 -1.632 RESID 448 (K): CB 33.850 33.850 31.877 1.973 RESID 448 (K): H 8.322 8.322 8.512 -0.190 RESID 449 (F): N 120.500 120.500 118.589 1.911 RESID 449 (F): HA 4.617 4.617 4.222 0.395 RESID 449 (F): CA 59.990 59.990 61.243 -1.253 RESID 449 (F): CB 40.270 40.270 38.462 1.808 RESID 449 (F): H 8.136 8.136 8.347 -0.211 RESID 450 (I): N 123.100 123.100 119.714 3.386 RESID 450 (I): HA 3.954 3.954 3.713 0.241 RESID 450 (I): CA 63.730 63.730 63.981 -0.251 RESID 450 (I): CB 39.190 39.190 36.565 2.625 RESID 450 (I): H 8.059 8.059 7.518 0.541 RESID 451 (E): N 123.400 123.400 119.373 4.027 RESID 451 (E): HA 4.078 4.078 4.224 -0.146 RESID 451 (E): CA 60.230 60.230 59.074 1.156 RESID 451 (E): CB 30.800 30.800 29.083 1.717 RESID 451 (E): H 8.198 8.198 8.703 -0.505 RESID 452 (E): N 120.100 120.100 120.226 -0.126 RESID 452 (E): HA 4.012 4.012 4.097 -0.085 RESID 452 (E): CA 60.020 60.020 58.956 1.064 RESID 452 (E): CB 30.840 30.840 29.471 1.369 RESID 452 (E): H 8.392 8.392 8.193 0.199 RESID 453 (T): N 115.700 115.700 114.869 0.831 RESID 453 (T): HA 3.940 3.940 4.022 -0.082 RESID 453 (T): CA 66.710 66.710 65.867 0.843 RESID 453 (T): CB 69.880 69.880 68.909 0.971 RESID 453 (T): H 7.888 7.888 8.213 -0.325 RESID 454 (E): N 124.200 124.200 121.897 2.303 RESID 454 (E): HA 4.132 4.132 4.063 0.069 RESID 454 (E): CA 60.460 60.460 59.210 1.250 RESID 454 (E): CB 30.620 30.620 29.433 1.187 RESID 454 (E): H 8.179 8.179 8.406 -0.227 RESID 455 (K): N 119.800 119.800 118.833 0.967 RESID 455 (K): HA 3.472 3.472 3.513 -0.041 RESID 455 (K): CA 61.720 61.720 58.918 2.802 RESID 455 (K): CB 33.550 33.550 31.974 1.575 RESID 455 (K): H 7.968 7.968 7.366 0.602 RESID 456 (K): N 117.200 117.200 118.361 -1.161 RESID 456 (K): HA 3.912 3.912 3.942 -0.030 RESID 456 (K): CA 60.820 60.820 59.576 1.244 RESID 456 (K): CB 33.580 33.580 32.202 1.378 RESID 456 (K): H 7.573 7.573 7.897 -0.324 RESID 457 (R): N 120.200 120.200 119.399 0.801 RESID 457 (R): HA 4.070 4.070 4.091 -0.021 RESID 457 (R): CA 60.510 60.510 58.861 1.649 RESID 457 (R): CB 31.650 31.650 30.061 1.589 RESID 457 (R): H 7.951 7.951 7.475 0.476 RESID 458 (I): N 121.200 121.200 120.578 0.622 RESID 458 (I): HA 3.711 3.711 3.880 -0.169 RESID 458 (I): CA 66.830 66.830 64.370 2.460 RESID 458 (I): CB 39.040 39.040 37.249 1.791 RESID 458 (I): H 8.331 8.331 8.157 0.174 RESID 459 (I): N 121.200 121.200 120.658 0.542 RESID 459 (I): HA 3.525 3.525 3.636 -0.111 RESID 459 (I): CA 67.790 67.790 65.550 2.240 RESID 459 (I): CB 39.390 39.390 38.263 1.127 RESID 459 (I): H 8.247 8.247 8.419 -0.172 RESID 460 (E): N 118.800 118.800 120.462 -1.662 RESID 460 (E): HA 4.005 4.005 3.897 0.108 RESID 460 (E): CA 61.010 61.010 59.940 1.070 RESID 460 (E): CB 30.740 30.740 29.525 1.215 RESID 460 (E): H 8.270 8.270 7.973 0.297 RESID 461 (A): N 121.800 121.800 122.347 -0.547 RESID 461 (A): HA 4.048 4.048 4.027 0.021 RESID 461 (A): CA 56.180 56.180 55.049 1.131 RESID 461 (A): CB 19.800 19.800 18.297 1.503 RESID 461 (A): H 7.863 7.863 8.132 -0.269 RESID 462 (L): N 120.000 120.000 119.601 0.399 RESID 462 (L): HA 3.459 3.459 3.954 -0.495 RESID 462 (L): CA 59.000 59.000 57.899 1.101 RESID 462 (L): CB 41.010 41.010 41.855 -0.845 RESID 462 (L): H 8.389 8.389 8.192 0.197 RESID 463 (E): N 120.700 120.700 118.780 1.920 RESID 463 (E): HA 3.818 3.818 3.481 0.337 RESID 463 (E): CA 61.200 61.200 59.365 1.835 RESID 463 (E): CB 30.290 30.290 29.165 1.125 RESID 463 (E): H 8.758 8.758 8.139 0.619 RESID 464 (K): N 118.800 118.800 117.174 1.626 RESID 464 (K): HA 4.163 4.163 4.090 0.073 RESID 464 (K): CA 59.900 59.900 57.824 2.076 RESID 464 (K): CB 34.010 34.010 32.455 1.555 RESID 464 (K): H 8.168 8.168 7.987 0.181 RESID 465 (T): N 106.700 106.700 106.425 0.275 RESID 465 (T): HA 4.493 4.493 4.408 0.085 RESID 465 (T): CA 61.850 61.850 61.853 -0.003 RESID 465 (T): CB 71.080 71.080 69.928 1.152 RESID 465 (T): H 7.440 7.440 7.647 -0.207 RESID 466 (G): N 112.200 112.200 109.935 2.265 RESID 466 (G): CA 48.700 48.700 44.738 3.962 RESID 466 (G): H 7.665 7.665 7.473 0.192 RESID 467 (Y): N 112.200 112.200 113.911 -1.711 RESID 467 (Y): HA 3.168 3.168 4.016 -0.848 RESID 467 (Y): CA 61.450 61.450 59.383 2.067 RESID 467 (Y): CB 35.440 35.440 35.817 -0.377 RESID 467 (Y): H 9.465 9.465 8.109 1.356 RESID 468 (V): N 119.100 119.100 118.787 0.313 RESID 468 (V): HA 4.228 4.228 4.264 -0.036 RESID 468 (V): CA 63.490 63.490 61.080 2.410 RESID 468 (V): CB 32.400 32.400 33.931 -1.531 RESID 468 (V): H 6.992 6.992 7.324 -0.332 RESID 469 (K): N 130.500 130.500 128.216 2.284 RESID 470 (S): CA 62.760 62.760 62.045 0.715 RESID 471 (R): N 122.000 122.000 120.479 1.521 RESID 471 (R): HA 4.234 4.234 4.049 0.185 RESID 471 (R): CA 59.580 59.580 59.333 0.247 RESID 471 (R): CB 31.750 31.750 29.950 1.800 RESID 471 (R): H 6.879 6.879 8.333 -1.454 RESID 472 (A): N 125.100 125.100 121.418 3.682 RESID 472 (A): HA 3.811 3.811 4.040 -0.229 RESID 472 (A): CA 56.650 56.650 55.005 1.645 RESID 472 (A): CB 18.610 18.610 18.194 0.416 RESID 472 (A): H 8.254 8.254 8.231 0.023 RESID 473 (A): N 118.900 118.900 121.841 -2.941 RESID 473 (A): HA 3.827 3.827 4.002 -0.175 RESID 473 (A): CA 57.350 57.350 55.302 2.048 RESID 473 (A): CB 17.900 17.900 18.555 -0.655 RESID 473 (A): H 8.804 8.804 8.261 0.543 RESID 474 (K): N 116.800 116.800 119.292 -2.492 RESID 474 (K): HA 4.166 4.166 4.029 0.137 RESID 474 (K): CA 59.880 59.880 58.976 0.904 RESID 474 (K): CB 33.380 33.380 32.226 1.154 RESID 474 (K): H 7.070 7.070 7.938 -0.868 RESID 475 (L): N 120.400 120.400 120.374 0.026 RESID 475 (L): HA 4.079 4.079 4.041 0.038 RESID 475 (L): CA 58.980 58.980 57.301 1.679 RESID 475 (L): CB 43.390 43.390 42.374 1.016 RESID 475 (L): H 7.569 7.569 8.119 -0.550 RESID 476 (L): N 117.100 117.100 116.834 0.266 RESID 476 (L): HA 3.968 3.968 3.951 0.017 RESID 476 (L): CA 56.300 56.300 56.132 0.168 RESID 476 (L): CB 44.840 44.840 42.600 2.240 RESID 476 (L): H 7.565 7.565 7.870 -0.305 RESID 477 (G): N 108.100 108.100 102.465 5.635 RESID 477 (G): CA 46.980 46.980 44.430 2.550 RESID 477 (G): H 7.797 7.797 7.829 -0.032 RESID 478 (Y): N 119.700 119.700 118.372 1.328 RESID 478 (Y): HA 5.340 5.340 4.967 0.373 RESID 478 (Y): CA 54.850 54.850 54.960 -0.110 RESID 478 (Y): CB 42.680 42.680 40.469 2.211 RESID 478 (Y): H 8.081 8.081 8.040 0.041 RESID 479 (T): N 110.800 110.800 113.766 -2.966 RESID 479 (T): HA 4.528 4.528 4.537 -0.009 RESID 479 (T): CA 61.880 61.880 60.402 1.478 RESID 479 (T): H 8.516 8.516 8.247 0.269 RESID 480 (L): N 123.500 123.500 124.720 -1.220 RESID 480 (L): HA 3.916 3.916 4.139 -0.223 RESID 480 (L): CA 59.780 59.780 57.867 1.913 RESID 480 (L): CB 42.060 42.060 41.971 0.089 RESID 480 (L): H 8.847 8.847 8.777 0.070 RESID 481 (R): N 118.200 118.200 118.868 -0.668 RESID 481 (R): HA 4.130 4.130 3.976 0.154 RESID 481 (R): CA 60.510 60.510 60.242 0.268 RESID 481 (R): CB 31.150 31.150 29.644 1.506 RESID 481 (R): H 8.280 8.280 7.758 0.522 RESID 482 (Q): N 120.100 120.100 118.102 1.998 RESID 482 (Q): HA 3.989 3.989 4.099 -0.110 RESID 482 (Q): CA 59.610 59.610 58.631 0.979 RESID 482 (Q): CB 29.800 29.800 28.031 1.769 RESID 482 (Q): H 7.773 7.773 8.210 -0.437 RESID 483 (L): N 121.000 121.000 121.226 -0.226 RESID 483 (L): HA 4.033 4.033 4.034 -0.001 RESID 483 (L): CA 59.510 59.510 59.038 0.472 RESID 483 (L): CB 42.500 42.500 41.962 0.539 RESID 483 (L): H 8.362 8.362 8.757 -0.395 RESID 484 (D): N 120.800 120.800 119.052 1.748 RESID 484 (D): HA 4.442 4.442 4.282 0.160 RESID 484 (D): CA 59.050 59.050 57.506 1.544 RESID 484 (D): CB 41.540 41.540 40.778 0.762 RESID 484 (D): H 8.776 8.776 8.131 0.645 RESID 485 (Y): N 119.900 119.900 119.983 -0.083 RESID 485 (Y): HA 4.222 4.222 4.104 0.118 RESID 485 (Y): CA 62.140 62.140 61.877 0.263 RESID 485 (Y): CB 39.280 39.280 38.425 0.855 RESID 485 (Y): H 8.033 8.033 8.130 -0.097 RESID 486 (R): N 119.500 119.500 119.313 0.187 RESID 486 (R): HA 3.448 3.448 3.950 -0.502 RESID 486 (R): CA 60.270 60.270 59.343 0.927 RESID 486 (R): CB 31.150 31.150 30.007 1.143 RESID 486 (R): H 7.625 7.625 7.977 -0.352 RESID 487 (I): N 121.100 121.100 120.661 0.439 RESID 487 (I): HA 3.641 3.641 3.806 -0.165 RESID 487 (I): CA 67.590 67.590 64.162 3.428 RESID 487 (I): CB 39.320 39.320 37.037 2.283 RESID 487 (I): H 8.779 8.779 8.425 0.354 RESID 488 (K): N 118.600 118.600 118.574 0.026 RESID 488 (K): HA 4.100 4.100 4.015 0.085 RESID 488 (K): CA 60.010 60.010 58.693 1.317 RESID 488 (K): CB 33.310 33.310 32.179 1.131 RESID 488 (K): H 7.396 7.396 8.062 -0.666 RESID 489 (K): N 122.200 122.200 117.872 4.328 RESID 489 (K): HA 3.731 3.731 3.908 -0.177 RESID 489 (K): CA 60.130 60.130 57.991 2.139 RESID 489 (K): CB 34.040 34.040 32.156 1.884 RESID 489 (K): H 8.209 8.209 7.491 0.718 RESID 490 (Y): N 113.900 113.900 116.465 -2.565 RESID 490 (Y): HA 4.852 4.852 4.531 0.321 RESID 490 (Y): CA 57.110 57.110 57.941 -0.831 RESID 490 (Y): CB 39.240 39.240 38.436 0.804 RESID 490 (Y): H 8.039 8.039 7.930 0.109 RESID 491 (G): N 110.900 110.900 108.166 2.734 RESID 491 (G): CA 48.390 48.390 45.832 2.558 RESID 491 (G): H 7.739 7.739 7.356 0.384 RESID 492 (I): N 121.300 121.300 118.647 2.653 RESID 492 (I): HA 3.863 3.863 4.053 -0.190 RESID 492 (I): CA 63.210 63.210 61.585 1.625 RESID 492 (I): CB 40.420 40.420 38.907 1.513 RESID 492 (I): H 7.974 7.974 7.848 0.126 RESID 493 (E): N 129.000 129.000 122.133 6.867 RESID 493 (E): HA 4.285 4.285 4.673 -0.388 RESID 493 (E): CA 56.560 56.560 55.168 1.392 RESID 493 (E): CB 31.860 31.860 31.231 0.629 RESID 493 (E): H 8.645 8.645 8.343 0.302 RESID 494 (L): N 125.600 125.600 115.818 9.782 RESID 494 (L): HA 4.492 4.492 4.445 0.047 RESID 494 (L): CA 55.350 55.350 54.133 1.217 RESID 494 (L): CB 42.430 42.430 44.321 -1.891 RESID 494 (L): H 8.535 8.535 7.858 0.677 RESID 495 (K): N 123.100 123.100 123.588 -0.488 RESID 495 (K): HA 3.991 3.991 4.237 -0.246 RESID 495 (K): CA 56.850 56.850 55.824 1.026 RESID 495 (K): CB 34.550 34.550 32.393 2.157 RESID 495 (K): H 6.202 6.202 7.887 -1.685 RESID 496 (K): N 122.300 122.300 125.686 -3.386 RESID 496 (K): HA 4.228 4.228 4.128 0.100 RESID 496 (K): CA 56.820 56.820 55.458 1.362 RESID 496 (K): CB 34.610 34.610 33.613 0.997 RESID 496 (K): H 7.926 7.926 7.799 0.127 N HA C CA CB H RESID 431 (E): -0.739 -0.304 ----- 1.386 2.250 -0.368 RESID 432 (L): 1.705 -0.181 ----- 1.357 0.883 0.307 RESID 433 (P): ----- 0.058 ----- 1.205 1.063 ----- RESID 434 (E): 4.269 0.043 ----- 2.824 2.323 0.055 RESID 435 (L): 1.348 ----- ----- 0.032 1.274 -0.057 RESID 436 (L): 3.199 ----- ----- -0.089 1.614 0.174 RESID 437 (R): 3.413 ----- ----- 1.342 1.788 -0.088 RESID 444 (G): ----- ----- ----- 2.135 ----- ----- RESID 445 (D): -0.610 -0.094 ----- 1.842 0.973 -0.130 RESID 446 (L): 0.391 ----- ----- 3.477 -1.745 0.241 RESID 447 (P): ----- -0.015 ----- 0.034 -0.402 ----- RESID 448 (K): 2.517 -0.013 ----- -1.632 1.973 -0.190 RESID 449 (F): 1.911 0.395 ----- -1.253 1.808 -0.211 RESID 450 (I): 3.386 0.241 ----- -0.251 2.625 0.541 RESID 451 (E): 4.027 -0.146 ----- 1.156 1.717 -0.505 RESID 452 (E): -0.126 -0.085 ----- 1.064 1.369 0.199 RESID 453 (T): 0.831 -0.082 ----- 0.843 0.971 -0.325 RESID 454 (E): 2.303 0.069 ----- 1.250 1.187 -0.227 RESID 455 (K): 0.967 -0.041 ----- 2.802 1.575 0.602 RESID 456 (K): -1.161 -0.030 ----- 1.244 1.378 -0.324 RESID 457 (R): 0.801 -0.021 ----- 1.649 1.589 0.476 RESID 458 (I): 0.622 -0.169 ----- 2.460 1.791 0.174 RESID 459 (I): 0.542 -0.111 ----- 2.240 1.127 -0.172 RESID 460 (E): -1.662 0.108 ----- 1.070 1.215 0.297 RESID 461 (A): -0.547 0.021 ----- 1.131 1.503 -0.269 RESID 462 (L): 0.399 -0.495 ----- 1.101 -0.845 0.197 RESID 463 (E): 1.920 0.337 ----- 1.835 1.125 0.619 RESID 464 (K): 1.626 0.073 ----- 2.076 1.555 0.181 RESID 465 (T): 0.275 0.085 ----- -0.003 1.152 -0.207 RESID 466 (G): 2.265 ----- ----- 3.962 ----- 0.192 RESID 467 (Y): -1.711 -0.848 ----- 2.067 -0.377 1.356 RESID 468 (V): 0.313 -0.036 ----- 2.410 -1.531 -0.332 RESID 469 (K): 2.284 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 0.715 ----- ----- RESID 471 (R): 1.521 0.185 ----- 0.247 1.800 -1.454 RESID 472 (A): 3.682 -0.229 ----- 1.645 0.416 0.023 RESID 473 (A): -2.941 -0.175 ----- 2.048 -0.655 0.543 RESID 474 (K): -2.492 0.137 ----- 0.904 1.154 -0.868 RESID 475 (L): 0.026 0.038 ----- 1.679 1.016 -0.550 RESID 476 (L): 0.266 0.017 ----- 0.168 2.240 -0.305 RESID 477 (G): 5.635 ----- ----- 2.550 ----- -0.032 RESID 478 (Y): 1.328 0.373 ----- -0.110 2.211 0.041 RESID 479 (T): -2.966 -0.009 ----- 1.478 ----- 0.269 RESID 480 (L): -1.220 -0.223 ----- 1.913 0.089 0.070 RESID 481 (R): -0.668 0.154 ----- 0.268 1.506 0.522 RESID 482 (Q): 1.998 -0.110 ----- 0.979 1.769 -0.437 RESID 483 (L): -0.226 -0.001 ----- 0.472 0.539 -0.395 RESID 484 (D): 1.748 0.160 ----- 1.544 0.762 0.645 RESID 485 (Y): -0.083 0.118 ----- 0.263 0.855 -0.097 RESID 486 (R): 0.187 -0.502 ----- 0.927 1.143 -0.352 RESID 487 (I): 0.439 -0.165 ----- 3.428 2.283 0.354 RESID 488 (K): 0.026 0.085 ----- 1.317 1.131 -0.666 RESID 489 (K): 4.328 -0.177 ----- 2.139 1.884 0.718 RESID 490 (Y): -2.565 0.321 ----- -0.831 0.804 0.109 RESID 491 (G): 2.734 ----- ----- 2.558 ----- 0.384 RESID 492 (I): 2.653 -0.190 ----- 1.625 1.513 0.126 RESID 493 (E): 6.867 -0.388 ----- 1.392 0.629 0.302 RESID 494 (L): 9.782 0.047 ----- 1.217 -1.891 0.677 RESID 495 (K): -0.488 -0.246 ----- 1.026 2.157 -1.685 RESID 496 (K): -3.386 0.100 ----- 1.362 0.997 0.127 DATA CS_STAT_INFO N RMS: 2.649 ppm Count: 56 Average Difference: -1.088 +/- 2.437 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 59 Average Difference: -0.015 +/- 0.253 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: 1.681 ppm Count: 60 Average Difference: -1.290 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.467 ppm Count: 54 Average Difference: -1.076 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 55 Average Difference: -0.005 +/- 0.510 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.660 -0.204 RESID 430 (S): CA 59.810 59.810 57.818 1.992 RESID 430 (S): CB 65.000 65.000 64.806 0.193 RESID 431 (E): N 123.000 123.000 124.404 -1.404 RESID 431 (E): HA 4.285 4.285 4.620 -0.335 RESID 431 (E): CA 57.560 57.560 55.897 1.663 RESID 431 (E): CB 31.560 31.560 31.051 0.509 RESID 431 (E): H 8.334 8.334 8.517 -0.183 RESID 432 (L): N 124.600 124.600 124.079 0.521 RESID 432 (L): HA 4.655 4.655 4.741 -0.086 RESID 432 (L): CA 54.740 54.740 53.842 0.898 RESID 432 (L): CB 42.960 42.960 41.895 1.065 RESID 432 (L): H 8.203 8.203 8.435 -0.232 RESID 433 (P): HA 4.392 4.392 4.333 0.059 RESID 433 (P): CA 64.730 64.730 63.724 1.006 RESID 433 (P): CB 33.210 33.210 32.141 1.069 RESID 434 (E): N 120.800 120.800 117.004 3.796 RESID 434 (E): HA 4.123 4.123 4.099 0.024 RESID 434 (E): CA 59.170 59.170 56.479 2.691 RESID 434 (E): CB 30.950 30.950 28.537 2.413 RESID 434 (E): H 8.605 8.605 8.601 0.004 RESID 435 (L): N 121.600 121.600 121.100 0.500 RESID 435 (L): CA 57.510 57.510 57.792 -0.282 RESID 435 (L): CB 43.290 43.290 41.491 1.799 RESID 435 (L): H 8.099 8.099 8.300 -0.201 RESID 436 (L): N 121.100 121.100 118.656 2.444 RESID 436 (L): CA 57.040 57.040 57.567 -0.527 RESID 436 (L): CB 43.210 43.210 41.455 1.755 RESID 436 (L): H 7.900 7.900 8.014 -0.114 RESID 437 (R): N 120.900 120.900 117.201 3.699 RESID 437 (R): CA 58.020 58.020 57.667 0.353 RESID 437 (R): CB 31.720 31.720 29.780 1.940 RESID 437 (R): H 7.966 7.966 8.018 -0.052 RESID 444 (G): CA 46.440 46.440 44.752 1.688 RESID 445 (D): N 121.100 121.100 121.043 0.057 RESID 445 (D): HA 4.688 4.688 4.949 -0.261 RESID 445 (D): CA 55.450 55.450 53.976 1.474 RESID 445 (D): CB 42.980 42.980 42.092 0.888 RESID 445 (D): H 8.193 8.193 8.270 -0.077 RESID 446 (L): N 124.200 124.200 121.056 3.144 RESID 446 (L): CA 55.260 55.260 51.436 3.824 RESID 446 (L): CB 42.680 42.680 43.240 -0.560 RESID 446 (L): H 8.269 8.269 8.183 0.086 RESID 447 (P): HA 4.390 4.390 4.672 -0.282 RESID 447 (P): CA 65.130 65.130 62.818 2.312 RESID 447 (P): CB 31.710 31.710 31.180 0.530 RESID 448 (K): N 121.200 121.200 124.260 -3.060 RESID 448 (K): HA 4.224 4.224 4.238 -0.014 RESID 448 (K): CA 58.600 58.600 58.782 -0.182 RESID 448 (K): CB 33.850 33.850 32.323 1.527 RESID 448 (K): H 8.322 8.322 8.200 0.122 RESID 449 (F): N 120.500 120.500 118.271 2.229 RESID 449 (F): HA 4.617 4.617 4.380 0.236 RESID 449 (F): CA 59.990 59.990 61.500 -1.510 RESID 449 (F): CB 40.270 40.270 38.517 1.753 RESID 449 (F): H 8.136 8.136 8.445 -0.309 RESID 450 (I): N 123.100 123.100 119.009 4.091 RESID 450 (I): HA 3.954 3.954 3.831 0.123 RESID 450 (I): CA 63.730 63.730 64.578 -0.848 RESID 450 (I): CB 39.190 39.190 37.626 1.564 RESID 450 (I): H 8.059 8.059 7.973 0.086 RESID 451 (E): N 123.400 123.400 120.280 3.120 RESID 451 (E): HA 4.078 4.078 4.207 -0.129 RESID 451 (E): CA 60.230 60.230 59.169 1.061 RESID 451 (E): CB 30.800 30.800 29.084 1.716 RESID 451 (E): H 8.198 8.198 8.270 -0.072 RESID 452 (E): N 120.100 120.100 120.025 0.075 RESID 452 (E): HA 4.012 4.012 4.077 -0.065 RESID 452 (E): CA 60.020 60.020 59.091 0.929 RESID 452 (E): CB 30.840 30.840 29.660 1.181 RESID 452 (E): H 8.392 8.392 8.324 0.068 RESID 453 (T): N 115.700 115.700 114.907 0.793 RESID 453 (T): HA 3.940 3.940 4.070 -0.130 RESID 453 (T): CA 66.710 66.710 65.789 0.921 RESID 453 (T): CB 69.880 69.880 68.923 0.957 RESID 453 (T): H 7.888 7.888 7.783 0.105 RESID 454 (E): N 124.200 124.200 121.906 2.294 RESID 454 (E): HA 4.132 4.132 4.064 0.068 RESID 454 (E): CA 60.460 60.460 59.301 1.159 RESID 454 (E): CB 30.620 30.620 29.450 1.170 RESID 454 (E): H 8.179 8.179 8.446 -0.267 RESID 455 (K): N 119.800 119.800 118.776 1.024 RESID 455 (K): HA 3.472 3.472 3.550 -0.078 RESID 455 (K): CA 61.720 61.720 58.899 2.821 RESID 455 (K): CB 33.550 33.550 32.019 1.531 RESID 455 (K): H 7.968 7.968 7.373 0.595 RESID 456 (K): N 117.200 117.200 118.456 -1.256 RESID 456 (K): HA 3.912 3.912 3.971 -0.059 RESID 456 (K): CA 60.820 60.820 59.583 1.237 RESID 456 (K): CB 33.580 33.580 32.251 1.329 RESID 456 (K): H 7.573 7.573 7.922 -0.349 RESID 457 (R): N 120.200 120.200 119.464 0.736 RESID 457 (R): HA 4.070 4.070 4.106 -0.036 RESID 457 (R): CA 60.510 60.510 58.581 1.929 RESID 457 (R): CB 31.650 31.650 29.924 1.726 RESID 457 (R): H 7.951 7.951 7.524 0.427 RESID 458 (I): N 121.200 121.200 120.547 0.653 RESID 458 (I): HA 3.711 3.711 3.881 -0.170 RESID 458 (I): CA 66.830 66.830 64.350 2.480 RESID 458 (I): CB 39.040 39.040 37.197 1.843 RESID 458 (I): H 8.331 8.331 8.167 0.164 RESID 459 (I): N 121.200 121.200 120.633 0.567 RESID 459 (I): HA 3.525 3.525 3.640 -0.115 RESID 459 (I): CA 67.790 67.790 65.563 2.227 RESID 459 (I): CB 39.390 39.390 38.266 1.124 RESID 459 (I): H 8.247 8.247 8.314 -0.067 RESID 460 (E): N 118.800 118.800 120.457 -1.657 RESID 460 (E): HA 4.005 4.005 3.904 0.101 RESID 460 (E): CA 61.010 61.010 59.945 1.065 RESID 460 (E): CB 30.740 30.740 29.531 1.209 RESID 460 (E): H 8.270 8.270 7.971 0.299 RESID 461 (A): N 121.800 121.800 122.321 -0.521 RESID 461 (A): HA 4.048 4.048 4.035 0.013 RESID 461 (A): CA 56.180 56.180 55.040 1.140 RESID 461 (A): CB 19.800 19.800 18.300 1.500 RESID 461 (A): H 7.863 7.863 8.166 -0.303 RESID 462 (L): N 120.000 120.000 119.685 0.315 RESID 462 (L): HA 3.459 3.459 3.969 -0.510 RESID 462 (L): CA 59.000 59.000 57.918 1.082 RESID 462 (L): CB 41.010 41.010 41.913 -0.903 RESID 462 (L): H 8.389 8.389 8.200 0.189 RESID 463 (E): N 120.700 120.700 118.748 1.952 RESID 463 (E): HA 3.818 3.818 3.439 0.379 RESID 463 (E): CA 61.200 61.200 59.340 1.860 RESID 463 (E): CB 30.290 30.290 29.151 1.139 RESID 463 (E): H 8.758 8.758 8.099 0.659 RESID 464 (K): N 118.800 118.800 118.111 0.689 RESID 464 (K): HA 4.163 4.163 4.117 0.046 RESID 464 (K): CA 59.900 59.900 58.094 1.806 RESID 464 (K): CB 34.010 34.010 32.319 1.691 RESID 464 (K): H 8.168 8.168 7.900 0.268 RESID 465 (T): N 106.700 106.700 107.447 -0.747 RESID 465 (T): HA 4.493 4.493 4.410 0.083 RESID 465 (T): CA 61.850 61.850 62.096 -0.246 RESID 465 (T): CB 71.080 71.080 69.687 1.393 RESID 465 (T): H 7.440 7.440 7.794 -0.354 RESID 466 (G): N 112.200 112.200 109.831 2.369 RESID 466 (G): CA 48.700 48.700 44.805 3.895 RESID 466 (G): H 7.665 7.665 7.460 0.205 RESID 467 (Y): N 112.200 112.200 114.055 -1.855 RESID 467 (Y): HA 3.168 3.168 4.082 -0.914 RESID 467 (Y): CA 61.450 61.450 59.512 1.938 RESID 467 (Y): CB 35.440 35.440 36.024 -0.584 RESID 467 (Y): H 9.465 9.465 8.018 1.447 RESID 468 (V): N 119.100 119.100 118.412 0.688 RESID 468 (V): HA 4.228 4.228 4.417 -0.189 RESID 468 (V): CA 63.490 63.490 60.424 3.066 RESID 468 (V): CB 32.400 32.400 34.054 -1.655 RESID 468 (V): H 6.992 6.992 7.360 -0.368 RESID 469 (K): N 130.500 130.500 127.480 3.020 RESID 470 (S): CA 62.760 62.760 62.042 0.718 RESID 471 (R): N 122.000 122.000 120.162 1.838 RESID 471 (R): HA 4.234 4.234 4.092 0.142 RESID 471 (R): CA 59.580 59.580 59.090 0.490 RESID 471 (R): CB 31.750 31.750 30.124 1.626 RESID 471 (R): H 6.879 6.879 8.455 -1.576 RESID 472 (A): N 125.100 125.100 121.409 3.691 RESID 472 (A): HA 3.811 3.811 4.124 -0.313 RESID 472 (A): CA 56.650 56.650 54.837 1.813 RESID 472 (A): CB 18.610 18.610 18.230 0.380 RESID 472 (A): H 8.254 8.254 8.114 0.140 RESID 473 (A): N 118.900 118.900 122.178 -3.278 RESID 473 (A): HA 3.827 3.827 4.018 -0.191 RESID 473 (A): CA 57.350 57.350 55.308 2.042 RESID 473 (A): CB 17.900 17.900 18.739 -0.839 RESID 473 (A): H 8.804 8.804 8.268 0.536 RESID 474 (K): N 116.800 116.800 118.986 -2.186 RESID 474 (K): HA 4.166 4.166 4.033 0.133 RESID 474 (K): CA 59.880 59.880 58.837 1.043 RESID 474 (K): CB 33.380 33.380 31.937 1.443 RESID 474 (K): H 7.070 7.070 7.970 -0.900 RESID 475 (L): N 120.400 120.400 119.783 0.617 RESID 475 (L): HA 4.079 4.079 4.045 0.034 RESID 475 (L): CA 58.980 58.980 57.289 1.690 RESID 475 (L): CB 43.390 43.390 42.260 1.130 RESID 475 (L): H 7.569 7.569 7.903 -0.334 RESID 476 (L): N 117.100 117.100 118.049 -0.949 RESID 476 (L): HA 3.968 3.968 3.977 -0.009 RESID 476 (L): CA 56.300 56.300 56.175 0.125 RESID 476 (L): CB 44.840 44.840 42.487 2.353 RESID 476 (L): H 7.565 7.565 7.792 -0.227 RESID 477 (G): N 108.100 108.100 102.150 5.950 RESID 477 (G): CA 46.980 46.980 44.417 2.563 RESID 477 (G): H 7.797 7.797 7.920 -0.123 RESID 478 (Y): N 119.700 119.700 118.175 1.525 RESID 478 (Y): HA 5.340 5.340 4.984 0.356 RESID 478 (Y): CA 54.850 54.850 54.674 0.176 RESID 478 (Y): CB 42.680 42.680 40.085 2.595 RESID 478 (Y): H 8.081 8.081 8.099 -0.018 RESID 479 (T): N 110.800 110.800 114.843 -4.043 RESID 479 (T): HA 4.528 4.528 4.530 -0.002 RESID 479 (T): CA 61.880 61.880 60.931 0.949 RESID 479 (T): H 8.516 8.516 8.361 0.155 RESID 480 (L): N 123.500 123.500 125.817 -2.317 RESID 480 (L): HA 3.916 3.916 4.173 -0.257 RESID 480 (L): CA 59.780 59.780 57.988 1.792 RESID 480 (L): CB 42.060 42.060 42.016 0.044 RESID 480 (L): H 8.847 8.847 8.770 0.077 RESID 481 (R): N 118.200 118.200 118.903 -0.703 RESID 481 (R): HA 4.130 4.130 3.973 0.157 RESID 481 (R): CA 60.510 60.510 60.201 0.309 RESID 481 (R): CB 31.150 31.150 29.668 1.482 RESID 481 (R): H 8.280 8.280 7.762 0.518 RESID 482 (Q): N 120.100 120.100 117.805 2.295 RESID 482 (Q): HA 3.989 3.989 4.084 -0.095 RESID 482 (Q): CA 59.610 59.610 58.692 0.918 RESID 482 (Q): CB 29.800 29.800 28.014 1.786 RESID 482 (Q): H 7.773 7.773 8.232 -0.459 RESID 483 (L): N 121.000 121.000 121.251 -0.251 RESID 483 (L): HA 4.033 4.033 4.050 -0.017 RESID 483 (L): CA 59.510 59.510 58.992 0.518 RESID 483 (L): CB 42.500 42.500 42.016 0.484 RESID 483 (L): H 8.362 8.362 8.689 -0.327 RESID 484 (D): N 120.800 120.800 119.095 1.705 RESID 484 (D): HA 4.442 4.442 4.287 0.155 RESID 484 (D): CA 59.050 59.050 57.298 1.752 RESID 484 (D): CB 41.540 41.540 40.675 0.865 RESID 484 (D): H 8.776 8.776 8.130 0.646 RESID 485 (Y): N 119.900 119.900 120.179 -0.279 RESID 485 (Y): HA 4.222 4.222 4.088 0.134 RESID 485 (Y): CA 62.140 62.140 61.994 0.146 RESID 485 (Y): CB 39.280 39.280 38.452 0.828 RESID 485 (Y): H 8.033 8.033 8.138 -0.105 RESID 486 (R): N 119.500 119.500 119.327 0.173 RESID 486 (R): HA 3.448 3.448 3.981 -0.533 RESID 486 (R): CA 60.270 60.270 59.297 0.973 RESID 486 (R): CB 31.150 31.150 29.939 1.211 RESID 486 (R): H 7.625 7.625 7.998 -0.373 RESID 487 (I): N 121.100 121.100 120.623 0.477 RESID 487 (I): HA 3.641 3.641 3.804 -0.163 RESID 487 (I): CA 67.590 67.590 64.192 3.398 RESID 487 (I): CB 39.320 39.320 37.051 2.269 RESID 487 (I): H 8.779 8.779 8.395 0.384 RESID 488 (K): N 118.600 118.600 118.557 0.043 RESID 488 (K): HA 4.100 4.100 4.011 0.089 RESID 488 (K): CA 60.010 60.010 58.679 1.331 RESID 488 (K): CB 33.310 33.310 32.173 1.137 RESID 488 (K): H 7.396 7.396 8.050 -0.654 RESID 489 (K): N 122.200 122.200 117.891 4.309 RESID 489 (K): HA 3.731 3.731 3.909 -0.178 RESID 489 (K): CA 60.130 60.130 57.998 2.132 RESID 489 (K): CB 34.040 34.040 32.178 1.862 RESID 489 (K): H 8.209 8.209 7.560 0.649 RESID 490 (Y): N 113.900 113.900 116.504 -2.604 RESID 490 (Y): HA 4.852 4.852 4.530 0.322 RESID 490 (Y): CA 57.110 57.110 57.996 -0.886 RESID 490 (Y): CB 39.240 39.240 38.470 0.770 RESID 490 (Y): H 8.039 8.039 7.954 0.085 RESID 491 (G): N 110.900 110.900 108.774 2.126 RESID 491 (G): CA 48.390 48.390 45.929 2.461 RESID 491 (G): H 7.739 7.739 7.361 0.378 RESID 492 (I): N 121.300 121.300 117.469 3.831 RESID 492 (I): HA 3.863 3.863 4.028 -0.165 RESID 492 (I): CA 63.210 63.210 61.575 1.635 RESID 492 (I): CB 40.420 40.420 39.030 1.390 RESID 492 (I): H 7.974 7.974 7.792 0.182 RESID 493 (E): N 129.000 129.000 122.504 6.496 RESID 493 (E): HA 4.285 4.285 4.697 -0.412 RESID 493 (E): CA 56.560 56.560 55.149 1.411 RESID 493 (E): CB 31.860 31.860 31.617 0.243 RESID 493 (E): H 8.645 8.645 8.381 0.264 RESID 494 (L): N 125.600 125.600 115.732 9.868 RESID 494 (L): HA 4.492 4.492 4.456 0.036 RESID 494 (L): CA 55.350 55.350 54.084 1.266 RESID 494 (L): CB 42.430 42.430 44.078 -1.648 RESID 494 (L): H 8.535 8.535 7.907 0.628 RESID 495 (K): N 123.100 123.100 122.754 0.346 RESID 495 (K): HA 3.991 3.991 4.284 -0.293 RESID 495 (K): CA 56.850 56.850 56.117 0.733 RESID 495 (K): CB 34.550 34.550 32.239 2.311 RESID 495 (K): H 6.202 6.202 7.686 -1.484 RESID 496 (K): N 122.300 122.300 120.891 1.409 RESID 496 (K): HA 4.228 4.228 4.164 0.064 RESID 496 (K): CA 56.820 56.820 55.360 1.460 RESID 496 (K): CB 34.610 34.610 34.585 0.025 RESID 496 (K): H 7.926 7.926 7.888 0.038 N HA C CA CB H RESID 431 (E): -1.404 -0.335 ----- 1.663 0.509 -0.183 RESID 432 (L): 0.521 -0.086 ----- 0.898 1.065 -0.232 RESID 433 (P): ----- 0.059 ----- 1.006 1.069 ----- RESID 434 (E): 3.796 0.024 ----- 2.691 2.413 0.004 RESID 435 (L): 0.500 ----- ----- -0.282 1.799 -0.201 RESID 436 (L): 2.444 ----- ----- -0.527 1.755 -0.114 RESID 437 (R): 3.699 ----- ----- 0.353 1.940 -0.052 RESID 444 (G): ----- ----- ----- 1.688 ----- ----- RESID 445 (D): 0.057 -0.261 ----- 1.474 0.888 -0.077 RESID 446 (L): 3.144 ----- ----- 3.824 -0.560 0.086 RESID 447 (P): ----- -0.282 ----- 2.312 0.530 ----- RESID 448 (K): -3.060 -0.014 ----- -0.182 1.527 0.122 RESID 449 (F): 2.229 0.236 ----- -1.510 1.753 -0.309 RESID 450 (I): 4.091 0.123 ----- -0.848 1.564 0.086 RESID 451 (E): 3.120 -0.129 ----- 1.061 1.716 -0.072 RESID 452 (E): 0.075 -0.065 ----- 0.929 1.181 0.068 RESID 453 (T): 0.793 -0.130 ----- 0.921 0.957 0.105 RESID 454 (E): 2.294 0.068 ----- 1.159 1.170 -0.267 RESID 455 (K): 1.024 -0.078 ----- 2.821 1.531 0.595 RESID 456 (K): -1.256 -0.059 ----- 1.237 1.329 -0.349 RESID 457 (R): 0.736 -0.036 ----- 1.929 1.726 0.427 RESID 458 (I): 0.653 -0.170 ----- 2.480 1.843 0.164 RESID 459 (I): 0.567 -0.115 ----- 2.227 1.124 -0.067 RESID 460 (E): -1.657 0.101 ----- 1.065 1.209 0.299 RESID 461 (A): -0.521 0.013 ----- 1.140 1.500 -0.303 RESID 462 (L): 0.315 -0.510 ----- 1.082 -0.903 0.189 RESID 463 (E): 1.952 0.379 ----- 1.860 1.139 0.659 RESID 464 (K): 0.689 0.046 ----- 1.806 1.691 0.268 RESID 465 (T): -0.747 0.083 ----- -0.246 1.393 -0.354 RESID 466 (G): 2.369 ----- ----- 3.895 ----- 0.205 RESID 467 (Y): -1.855 -0.914 ----- 1.938 -0.584 1.447 RESID 468 (V): 0.688 -0.189 ----- 3.066 -1.655 -0.368 RESID 469 (K): 3.020 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 0.718 ----- ----- RESID 471 (R): 1.838 0.142 ----- 0.490 1.626 -1.576 RESID 472 (A): 3.691 -0.313 ----- 1.813 0.380 0.140 RESID 473 (A): -3.278 -0.191 ----- 2.042 -0.839 0.536 RESID 474 (K): -2.186 0.133 ----- 1.043 1.443 -0.900 RESID 475 (L): 0.617 0.034 ----- 1.690 1.130 -0.334 RESID 476 (L): -0.949 -0.009 ----- 0.125 2.353 -0.227 RESID 477 (G): 5.950 ----- ----- 2.563 ----- -0.123 RESID 478 (Y): 1.525 0.356 ----- 0.176 2.595 -0.018 RESID 479 (T): -4.043 -0.002 ----- 0.949 ----- 0.155 RESID 480 (L): -2.317 -0.257 ----- 1.792 0.044 0.077 RESID 481 (R): -0.703 0.157 ----- 0.309 1.482 0.518 RESID 482 (Q): 2.295 -0.095 ----- 0.918 1.786 -0.459 RESID 483 (L): -0.251 -0.017 ----- 0.518 0.484 -0.327 RESID 484 (D): 1.705 0.155 ----- 1.752 0.865 0.646 RESID 485 (Y): -0.279 0.134 ----- 0.146 0.828 -0.105 RESID 486 (R): 0.173 -0.533 ----- 0.973 1.211 -0.373 RESID 487 (I): 0.477 -0.163 ----- 3.398 2.269 0.384 RESID 488 (K): 0.043 0.089 ----- 1.331 1.137 -0.654 RESID 489 (K): 4.309 -0.178 ----- 2.132 1.862 0.649 RESID 490 (Y): -2.604 0.322 ----- -0.886 0.770 0.085 RESID 491 (G): 2.126 ----- ----- 2.461 ----- 0.378 RESID 492 (I): 3.831 -0.165 ----- 1.635 1.390 0.182 RESID 493 (E): 6.496 -0.412 ----- 1.411 0.243 0.264 RESID 494 (L): 9.868 0.036 ----- 1.266 -1.648 0.628 RESID 495 (K): 0.346 -0.293 ----- 0.733 2.311 -1.484 RESID 496 (K): 1.409 0.064 ----- 1.460 0.025 0.038 DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 56 Average Difference: -1.042 +/- 2.528 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 59 Average Difference: 0.015 +/- 0.258 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: 1.699 ppm Count: 60 Average Difference: -1.298 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.414 ppm Count: 54 Average Difference: -1.047 +/- 0.959 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 55 Average Difference: 0.002 +/- 0.490 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.537 -0.081 RESID 430 (S): CA 59.810 59.810 57.734 2.075 RESID 430 (S): CB 65.000 65.000 64.189 0.811 RESID 431 (E): N 123.000 123.000 125.100 -2.100 RESID 431 (E): HA 4.285 4.285 4.686 -0.401 RESID 431 (E): CA 57.560 57.560 55.642 1.918 RESID 431 (E): CB 31.560 31.560 30.972 0.588 RESID 431 (E): H 8.334 8.334 8.483 -0.149 RESID 432 (L): N 124.600 124.600 122.175 2.425 RESID 432 (L): HA 4.655 4.655 4.599 0.056 RESID 432 (L): CA 54.740 54.740 53.315 1.425 RESID 432 (L): CB 42.960 42.960 41.988 0.972 RESID 432 (L): H 8.203 8.203 8.442 -0.239 RESID 433 (P): HA 4.392 4.392 4.271 0.121 RESID 433 (P): CA 64.730 64.730 64.854 -0.124 RESID 433 (P): CB 33.210 33.210 31.965 1.245 RESID 434 (E): N 120.800 120.800 119.550 1.250 RESID 434 (E): HA 4.123 4.123 4.102 0.021 RESID 434 (E): CA 59.170 59.170 59.385 -0.215 RESID 434 (E): CB 30.950 30.950 29.079 1.871 RESID 434 (E): H 8.605 8.605 8.710 -0.105 RESID 435 (L): N 121.600 121.600 118.351 3.249 RESID 435 (L): CA 57.510 57.510 57.049 0.461 RESID 435 (L): CB 43.290 43.290 41.097 2.193 RESID 435 (L): H 8.099 8.099 7.749 0.350 RESID 436 (L): N 121.100 121.100 116.818 4.282 RESID 436 (L): CA 57.040 57.040 56.903 0.138 RESID 436 (L): CB 43.210 43.210 41.921 1.289 RESID 436 (L): H 7.900 7.900 7.368 0.532 RESID 437 (R): N 120.900 120.900 116.892 4.008 RESID 437 (R): CA 58.020 58.020 57.794 0.226 RESID 437 (R): CB 31.720 31.720 30.602 1.118 RESID 437 (R): H 7.966 7.966 7.390 0.576 RESID 444 (G): CA 46.440 46.440 45.797 0.643 RESID 445 (D): N 121.100 121.100 124.833 -3.733 RESID 445 (D): HA 4.688 4.688 4.707 -0.019 RESID 445 (D): CA 55.450 55.450 53.261 2.189 RESID 445 (D): CB 42.980 42.980 41.039 1.941 RESID 445 (D): H 8.193 8.193 8.348 -0.155 RESID 446 (L): N 124.200 124.200 120.629 3.571 RESID 446 (L): CA 55.260 55.260 54.700 0.560 RESID 446 (L): CB 42.680 42.680 40.552 2.128 RESID 446 (L): H 8.269 8.269 8.008 0.261 RESID 447 (P): HA 4.390 4.390 4.659 -0.269 RESID 447 (P): CA 65.130 65.130 62.468 2.662 RESID 447 (P): CB 31.710 31.710 32.739 -1.029 RESID 448 (K): N 121.200 121.200 118.294 2.906 RESID 448 (K): HA 4.224 4.224 4.480 -0.256 RESID 448 (K): CA 58.600 58.600 58.597 0.003 RESID 448 (K): CB 33.850 33.850 32.135 1.715 RESID 448 (K): H 8.322 8.322 8.587 -0.265 RESID 449 (F): N 120.500 120.500 121.345 -0.845 RESID 449 (F): HA 4.617 4.617 4.348 0.269 RESID 449 (F): CA 59.990 59.990 60.830 -0.840 RESID 449 (F): CB 40.270 40.270 38.505 1.765 RESID 449 (F): H 8.136 8.136 8.168 -0.032 RESID 450 (I): N 123.100 123.100 118.599 4.501 RESID 450 (I): HA 3.954 3.954 3.808 0.146 RESID 450 (I): CA 63.730 63.730 64.569 -0.839 RESID 450 (I): CB 39.190 39.190 37.863 1.327 RESID 450 (I): H 8.059 8.059 8.013 0.046 RESID 451 (E): N 123.400 123.400 120.170 3.230 RESID 451 (E): HA 4.078 4.078 4.185 -0.107 RESID 451 (E): CA 60.230 60.230 59.195 1.035 RESID 451 (E): CB 30.800 30.800 29.103 1.697 RESID 451 (E): H 8.198 8.198 7.968 0.230 RESID 452 (E): N 120.100 120.100 120.052 0.048 RESID 452 (E): HA 4.012 4.012 4.070 -0.058 RESID 452 (E): CA 60.020 60.020 58.893 1.127 RESID 452 (E): CB 30.840 30.840 29.388 1.452 RESID 452 (E): H 8.392 8.392 8.263 0.129 RESID 453 (T): N 115.700 115.700 114.926 0.774 RESID 453 (T): HA 3.940 3.940 3.898 0.042 RESID 453 (T): CA 66.710 66.710 65.792 0.918 RESID 453 (T): CB 69.880 69.880 68.495 1.385 RESID 453 (T): H 7.888 7.888 7.553 0.335 RESID 454 (E): N 124.200 124.200 121.583 2.617 RESID 454 (E): HA 4.132 4.132 3.966 0.166 RESID 454 (E): CA 60.460 60.460 59.586 0.874 RESID 454 (E): CB 30.620 30.620 29.638 0.982 RESID 454 (E): H 8.179 8.179 8.355 -0.176 RESID 455 (K): N 119.800 119.800 118.905 0.895 RESID 455 (K): HA 3.472 3.472 3.534 -0.062 RESID 455 (K): CA 61.720 61.720 58.767 2.953 RESID 455 (K): CB 33.550 33.550 31.922 1.628 RESID 455 (K): H 7.968 7.968 7.328 0.640 RESID 456 (K): N 117.200 117.200 118.395 -1.195 RESID 456 (K): HA 3.912 3.912 3.945 -0.033 RESID 456 (K): CA 60.820 60.820 59.524 1.296 RESID 456 (K): CB 33.580 33.580 32.202 1.378 RESID 456 (K): H 7.573 7.573 7.856 -0.283 RESID 457 (R): N 120.200 120.200 119.282 0.918 RESID 457 (R): HA 4.070 4.070 4.077 -0.007 RESID 457 (R): CA 60.510 60.510 58.778 1.732 RESID 457 (R): CB 31.650 31.650 29.998 1.652 RESID 457 (R): H 7.951 7.951 7.482 0.469 RESID 458 (I): N 121.200 121.200 120.514 0.686 RESID 458 (I): HA 3.711 3.711 3.872 -0.161 RESID 458 (I): CA 66.830 66.830 64.356 2.474 RESID 458 (I): CB 39.040 39.040 37.210 1.830 RESID 458 (I): H 8.331 8.331 8.136 0.195 RESID 459 (I): N 121.200 121.200 120.625 0.575 RESID 459 (I): HA 3.525 3.525 3.638 -0.113 RESID 459 (I): CA 67.790 67.790 65.519 2.271 RESID 459 (I): CB 39.390 39.390 38.257 1.133 RESID 459 (I): H 8.247 8.247 8.313 -0.066 RESID 460 (E): N 118.800 118.800 120.495 -1.695 RESID 460 (E): HA 4.005 4.005 3.893 0.112 RESID 460 (E): CA 61.010 61.010 59.944 1.067 RESID 460 (E): CB 30.740 30.740 29.509 1.231 RESID 460 (E): H 8.270 8.270 7.956 0.314 RESID 461 (A): N 121.800 121.800 122.276 -0.476 RESID 461 (A): HA 4.048 4.048 4.032 0.016 RESID 461 (A): CA 56.180 56.180 55.033 1.147 RESID 461 (A): CB 19.800 19.800 18.302 1.498 RESID 461 (A): H 7.863 7.863 8.137 -0.274 RESID 462 (L): N 120.000 120.000 119.670 0.330 RESID 462 (L): HA 3.459 3.459 3.966 -0.507 RESID 462 (L): CA 59.000 59.000 57.922 1.078 RESID 462 (L): CB 41.010 41.010 41.893 -0.883 RESID 462 (L): H 8.389 8.389 8.177 0.212 RESID 463 (E): N 120.700 120.700 118.567 2.133 RESID 463 (E): HA 3.818 3.818 3.475 0.343 RESID 463 (E): CA 61.200 61.200 59.360 1.840 RESID 463 (E): CB 30.290 30.290 29.162 1.128 RESID 463 (E): H 8.758 8.758 8.159 0.599 RESID 464 (K): N 118.800 118.800 117.945 0.855 RESID 464 (K): HA 4.163 4.163 4.082 0.081 RESID 464 (K): CA 59.900 59.900 58.388 1.512 RESID 464 (K): CB 34.010 34.010 32.472 1.538 RESID 464 (K): H 8.168 8.168 7.872 0.296 RESID 465 (T): N 106.700 106.700 108.683 -1.983 RESID 465 (T): HA 4.493 4.493 4.365 0.128 RESID 465 (T): CA 61.850 61.850 61.611 0.239 RESID 465 (T): CB 71.080 71.080 69.570 1.510 RESID 465 (T): H 7.440 7.440 7.699 -0.259 RESID 466 (G): N 112.200 112.200 108.919 3.281 RESID 466 (G): CA 48.700 48.700 44.630 4.070 RESID 466 (G): H 7.665 7.665 7.561 0.104 RESID 467 (Y): N 112.200 112.200 113.969 -1.769 RESID 467 (Y): HA 3.168 3.168 4.084 -0.916 RESID 467 (Y): CA 61.450 61.450 59.288 2.162 RESID 467 (Y): CB 35.440 35.440 36.275 -0.835 RESID 467 (Y): H 9.465 9.465 8.070 1.395 RESID 468 (V): N 119.100 119.100 119.237 -0.137 RESID 468 (V): HA 4.228 4.228 4.316 -0.088 RESID 468 (V): CA 63.490 63.490 59.952 3.538 RESID 468 (V): CB 32.400 32.400 33.129 -0.729 RESID 468 (V): H 6.992 6.992 7.425 -0.433 RESID 469 (K): N 130.500 130.500 128.214 2.286 RESID 470 (S): CA 62.760 62.760 62.119 0.641 RESID 471 (R): N 122.000 122.000 120.236 1.764 RESID 471 (R): HA 4.234 4.234 4.081 0.153 RESID 471 (R): CA 59.580 59.580 59.115 0.465 RESID 471 (R): CB 31.750 31.750 30.121 1.629 RESID 471 (R): H 6.879 6.879 8.429 -1.550 RESID 472 (A): N 125.100 125.100 121.403 3.697 RESID 472 (A): HA 3.811 3.811 4.121 -0.310 RESID 472 (A): CA 56.650 56.650 54.849 1.800 RESID 472 (A): CB 18.610 18.610 18.237 0.373 RESID 472 (A): H 8.254 8.254 8.246 0.008 RESID 473 (A): N 118.900 118.900 122.161 -3.261 RESID 473 (A): HA 3.827 3.827 4.020 -0.193 RESID 473 (A): CA 57.350 57.350 55.300 2.050 RESID 473 (A): CB 17.900 17.900 18.741 -0.841 RESID 473 (A): H 8.804 8.804 8.265 0.538 RESID 474 (K): N 116.800 116.800 118.986 -2.186 RESID 474 (K): HA 4.166 4.166 4.033 0.133 RESID 474 (K): CA 59.880 59.880 58.836 1.044 RESID 474 (K): CB 33.380 33.380 31.940 1.440 RESID 474 (K): H 7.070 7.070 7.963 -0.893 RESID 475 (L): N 120.400 120.400 119.781 0.619 RESID 475 (L): HA 4.079 4.079 4.044 0.035 RESID 475 (L): CA 58.980 58.980 57.291 1.689 RESID 475 (L): CB 43.390 43.390 42.259 1.131 RESID 475 (L): H 7.569 7.569 7.905 -0.336 RESID 476 (L): N 117.100 117.100 118.040 -0.940 RESID 476 (L): HA 3.968 3.968 3.974 -0.006 RESID 476 (L): CA 56.300 56.300 56.154 0.146 RESID 476 (L): CB 44.840 44.840 42.479 2.361 RESID 476 (L): H 7.565 7.565 7.789 -0.224 RESID 477 (G): N 108.100 108.100 102.156 5.944 RESID 477 (G): CA 46.980 46.980 44.415 2.565 RESID 477 (G): H 7.797 7.797 7.916 -0.119 RESID 478 (Y): N 119.700 119.700 118.166 1.534 RESID 478 (Y): HA 5.340 5.340 4.983 0.357 RESID 478 (Y): CA 54.850 54.850 54.679 0.171 RESID 478 (Y): CB 42.680 42.680 40.084 2.596 RESID 478 (Y): H 8.081 8.081 8.105 -0.024 RESID 479 (T): N 110.800 110.800 114.284 -3.484 RESID 479 (T): HA 4.528 4.528 4.474 0.054 RESID 479 (T): CA 61.880 61.880 60.281 1.599 RESID 479 (T): H 8.516 8.516 8.298 0.218 RESID 480 (L): N 123.500 123.500 126.190 -2.690 RESID 480 (L): HA 3.916 3.916 4.154 -0.238 RESID 480 (L): CA 59.780 59.780 58.678 1.102 RESID 480 (L): CB 42.060 42.060 42.063 -0.003 RESID 480 (L): H 8.847 8.847 8.822 0.025 RESID 481 (R): N 118.200 118.200 119.030 -0.830 RESID 481 (R): HA 4.130 4.130 4.099 0.031 RESID 481 (R): CA 60.510 60.510 59.393 1.117 RESID 481 (R): CB 31.150 31.150 29.254 1.896 RESID 481 (R): H 8.280 8.280 7.688 0.592 RESID 482 (Q): N 120.100 120.100 117.597 2.503 RESID 482 (Q): HA 3.989 3.989 4.091 -0.102 RESID 482 (Q): CA 59.610 59.610 58.815 0.795 RESID 482 (Q): CB 29.800 29.800 27.985 1.815 RESID 482 (Q): H 7.773 7.773 8.247 -0.474 RESID 483 (L): N 121.000 121.000 121.499 -0.499 RESID 483 (L): HA 4.033 4.033 4.023 0.010 RESID 483 (L): CA 59.510 59.510 58.948 0.562 RESID 483 (L): CB 42.500 42.500 42.053 0.447 RESID 483 (L): H 8.362 8.362 8.724 -0.362 RESID 484 (D): N 120.800 120.800 119.019 1.781 RESID 484 (D): HA 4.442 4.442 4.253 0.189 RESID 484 (D): CA 59.050 59.050 58.003 1.047 RESID 484 (D): CB 41.540 41.540 40.996 0.544 RESID 484 (D): H 8.776 8.776 8.098 0.678 RESID 485 (Y): N 119.900 119.900 120.516 -0.616 RESID 485 (Y): HA 4.222 4.222 4.099 0.123 RESID 485 (Y): CA 62.140 62.140 61.845 0.295 RESID 485 (Y): CB 39.280 39.280 38.380 0.900 RESID 485 (Y): H 8.033 8.033 8.196 -0.163 RESID 486 (R): N 119.500 119.500 118.919 0.581 RESID 486 (R): HA 3.448 3.448 3.909 -0.461 RESID 486 (R): CA 60.270 60.270 59.312 0.958 RESID 486 (R): CB 31.150 31.150 29.930 1.220 RESID 486 (R): H 7.625 7.625 7.970 -0.345 RESID 487 (I): N 121.100 121.100 120.642 0.458 RESID 487 (I): HA 3.641 3.641 3.803 -0.162 RESID 487 (I): CA 67.590 67.590 64.193 3.397 RESID 487 (I): CB 39.320 39.320 37.062 2.258 RESID 487 (I): H 8.779 8.779 8.418 0.361 RESID 488 (K): N 118.600 118.600 118.562 0.038 RESID 488 (K): HA 4.100 4.100 4.016 0.084 RESID 488 (K): CA 60.010 60.010 58.692 1.318 RESID 488 (K): CB 33.310 33.310 32.183 1.127 RESID 488 (K): H 7.396 7.396 8.065 -0.669 RESID 489 (K): N 122.200 122.200 117.911 4.289 RESID 489 (K): HA 3.731 3.731 3.907 -0.176 RESID 489 (K): CA 60.130 60.130 58.000 2.130 RESID 489 (K): CB 34.040 34.040 32.167 1.873 RESID 489 (K): H 8.209 8.209 7.539 0.670 RESID 490 (Y): N 113.900 113.900 116.462 -2.562 RESID 490 (Y): HA 4.852 4.852 4.529 0.323 RESID 490 (Y): CA 57.110 57.110 58.006 -0.896 RESID 490 (Y): CB 39.240 39.240 38.478 0.762 RESID 490 (Y): H 8.039 8.039 7.951 0.088 RESID 491 (G): N 110.900 110.900 108.785 2.115 RESID 491 (G): CA 48.390 48.390 45.941 2.449 RESID 491 (G): H 7.739 7.739 7.361 0.378 RESID 492 (I): N 121.300 121.300 117.471 3.829 RESID 492 (I): HA 3.863 3.863 4.033 -0.170 RESID 492 (I): CA 63.210 63.210 61.464 1.746 RESID 492 (I): CB 40.420 40.420 39.078 1.342 RESID 492 (I): H 7.974 7.974 7.757 0.217 RESID 493 (E): N 129.000 129.000 122.466 6.534 RESID 493 (E): HA 4.285 4.285 4.678 -0.393 RESID 493 (E): CA 56.560 56.560 55.259 1.301 RESID 493 (E): CB 31.860 31.860 31.468 0.392 RESID 493 (E): H 8.645 8.645 8.387 0.258 RESID 494 (L): N 125.600 125.600 115.509 10.091 RESID 494 (L): HA 4.492 4.492 4.487 0.005 RESID 494 (L): CA 55.350 55.350 54.392 0.958 RESID 494 (L): CB 42.430 42.430 44.452 -2.022 RESID 494 (L): H 8.535 8.535 7.929 0.606 RESID 495 (K): N 123.100 123.100 123.387 -0.287 RESID 495 (K): HA 3.991 3.991 4.249 -0.258 RESID 495 (K): CA 56.850 56.850 56.057 0.793 RESID 495 (K): CB 34.550 34.550 32.460 2.090 RESID 495 (K): H 6.202 6.202 7.948 -1.746 RESID 496 (K): N 122.300 122.300 123.798 -1.498 RESID 496 (K): HA 4.228 4.228 4.393 -0.165 RESID 496 (K): CA 56.820 56.820 55.252 1.568 RESID 496 (K): CB 34.610 34.610 33.751 0.859 RESID 496 (K): H 7.926 7.926 7.874 0.052 N HA C CA CB H RESID 431 (E): -2.100 -0.401 ----- 1.918 0.588 -0.149 RESID 432 (L): 2.425 0.056 ----- 1.425 0.972 -0.239 RESID 433 (P): ----- 0.121 ----- -0.124 1.245 ----- RESID 434 (E): 1.250 0.021 ----- -0.215 1.871 -0.105 RESID 435 (L): 3.249 ----- ----- 0.461 2.193 0.350 RESID 436 (L): 4.282 ----- ----- 0.138 1.289 0.532 RESID 437 (R): 4.008 ----- ----- 0.226 1.118 0.576 RESID 444 (G): ----- ----- ----- 0.643 ----- ----- RESID 445 (D): -3.733 -0.019 ----- 2.189 1.941 -0.155 RESID 446 (L): 3.571 ----- ----- 0.560 2.128 0.261 RESID 447 (P): ----- -0.269 ----- 2.662 -1.029 ----- RESID 448 (K): 2.906 -0.256 ----- 0.003 1.715 -0.265 RESID 449 (F): -0.845 0.269 ----- -0.840 1.765 -0.032 RESID 450 (I): 4.501 0.146 ----- -0.839 1.327 0.046 RESID 451 (E): 3.230 -0.107 ----- 1.035 1.697 0.230 RESID 452 (E): 0.048 -0.058 ----- 1.127 1.452 0.129 RESID 453 (T): 0.774 0.042 ----- 0.918 1.385 0.335 RESID 454 (E): 2.617 0.166 ----- 0.874 0.982 -0.176 RESID 455 (K): 0.895 -0.062 ----- 2.953 1.628 0.640 RESID 456 (K): -1.195 -0.033 ----- 1.296 1.378 -0.283 RESID 457 (R): 0.918 -0.007 ----- 1.732 1.652 0.469 RESID 458 (I): 0.686 -0.161 ----- 2.474 1.830 0.195 RESID 459 (I): 0.575 -0.113 ----- 2.271 1.133 -0.066 RESID 460 (E): -1.695 0.112 ----- 1.067 1.231 0.314 RESID 461 (A): -0.476 0.016 ----- 1.147 1.498 -0.274 RESID 462 (L): 0.330 -0.507 ----- 1.078 -0.883 0.212 RESID 463 (E): 2.133 0.343 ----- 1.840 1.128 0.599 RESID 464 (K): 0.855 0.081 ----- 1.512 1.538 0.296 RESID 465 (T): -1.983 0.128 ----- 0.239 1.510 -0.259 RESID 466 (G): 3.281 ----- ----- 4.070 ----- 0.104 RESID 467 (Y): -1.769 -0.916 ----- 2.162 -0.835 1.395 RESID 468 (V): -0.137 -0.088 ----- 3.538 -0.729 -0.433 RESID 469 (K): 2.286 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 0.641 ----- ----- RESID 471 (R): 1.764 0.153 ----- 0.465 1.629 -1.550 RESID 472 (A): 3.697 -0.310 ----- 1.800 0.373 0.008 RESID 473 (A): -3.261 -0.193 ----- 2.050 -0.841 0.538 RESID 474 (K): -2.186 0.133 ----- 1.044 1.440 -0.893 RESID 475 (L): 0.619 0.035 ----- 1.689 1.131 -0.336 RESID 476 (L): -0.940 -0.006 ----- 0.146 2.361 -0.224 RESID 477 (G): 5.944 ----- ----- 2.565 ----- -0.119 RESID 478 (Y): 1.534 0.357 ----- 0.171 2.596 -0.024 RESID 479 (T): -3.484 0.054 ----- 1.599 ----- 0.218 RESID 480 (L): -2.690 -0.238 ----- 1.102 -0.003 0.025 RESID 481 (R): -0.830 0.031 ----- 1.117 1.896 0.592 RESID 482 (Q): 2.503 -0.102 ----- 0.795 1.815 -0.474 RESID 483 (L): -0.499 0.010 ----- 0.562 0.447 -0.362 RESID 484 (D): 1.781 0.189 ----- 1.047 0.544 0.678 RESID 485 (Y): -0.616 0.123 ----- 0.295 0.900 -0.163 RESID 486 (R): 0.581 -0.461 ----- 0.958 1.220 -0.345 RESID 487 (I): 0.458 -0.162 ----- 3.397 2.258 0.361 RESID 488 (K): 0.038 0.084 ----- 1.318 1.127 -0.669 RESID 489 (K): 4.289 -0.176 ----- 2.130 1.873 0.670 RESID 490 (Y): -2.562 0.323 ----- -0.896 0.762 0.088 RESID 491 (G): 2.115 ----- ----- 2.449 ----- 0.378 RESID 492 (I): 3.829 -0.170 ----- 1.746 1.342 0.217 RESID 493 (E): 6.534 -0.393 ----- 1.301 0.392 0.258 RESID 494 (L): 10.091 0.005 ----- 0.958 -2.022 0.606 RESID 495 (K): -0.287 -0.258 ----- 0.793 2.090 -1.746 RESID 496 (K): -1.498 -0.165 ----- 1.568 0.859 0.052 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 56 Average Difference: -1.032 +/- 2.694 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 59 Average Difference: 0.007 +/- 0.252 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: 1.613 ppm Count: 60 Average Difference: -1.240 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.452 ppm Count: 54 Average Difference: -1.106 +/- 0.949 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 55 Average Difference: -0.037 +/- 0.518 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.653 -0.197 RESID 430 (S): CA 59.810 59.810 58.130 1.680 RESID 430 (S): CB 65.000 65.000 63.325 1.675 RESID 431 (E): N 123.000 123.000 122.327 0.673 RESID 431 (E): HA 4.285 4.285 4.275 0.010 RESID 431 (E): CA 57.560 57.560 57.211 0.349 RESID 431 (E): CB 31.560 31.560 30.068 1.492 RESID 431 (E): H 8.334 8.334 8.498 -0.164 RESID 432 (L): N 124.600 124.600 120.293 4.307 RESID 432 (L): HA 4.655 4.655 4.451 0.204 RESID 432 (L): CA 54.740 54.740 53.831 0.909 RESID 432 (L): CB 42.960 42.960 42.337 0.623 RESID 432 (L): H 8.203 8.203 7.726 0.477 RESID 433 (P): HA 4.392 4.392 4.369 0.023 RESID 433 (P): CA 64.730 64.730 63.854 0.876 RESID 433 (P): CB 33.210 33.210 32.352 0.858 RESID 434 (E): N 120.800 120.800 116.326 4.474 RESID 434 (E): HA 4.123 4.123 4.402 -0.279 RESID 434 (E): CA 59.170 59.170 55.866 3.304 RESID 434 (E): CB 30.950 30.950 31.015 -0.065 RESID 434 (E): H 8.605 8.605 7.942 0.663 RESID 435 (L): N 121.600 121.600 126.013 -4.413 RESID 435 (L): CA 57.510 57.510 56.816 0.694 RESID 435 (L): CB 43.290 43.290 42.230 1.060 RESID 435 (L): H 8.099 8.099 8.714 -0.615 RESID 436 (L): N 121.100 121.100 118.273 2.827 RESID 436 (L): CA 57.040 57.040 57.662 -0.622 RESID 436 (L): CB 43.210 43.210 41.758 1.452 RESID 436 (L): H 7.900 7.900 7.770 0.130 RESID 437 (R): N 120.900 120.900 116.889 4.011 RESID 437 (R): CA 58.020 58.020 57.578 0.442 RESID 437 (R): CB 31.720 31.720 30.042 1.678 RESID 437 (R): H 7.966 7.966 8.232 -0.266 RESID 444 (G): CA 46.440 46.440 44.680 1.760 RESID 445 (D): N 121.100 121.100 120.177 0.923 RESID 445 (D): HA 4.688 4.688 4.788 -0.100 RESID 445 (D): CA 55.450 55.450 53.568 1.882 RESID 445 (D): CB 42.980 42.980 40.439 2.541 RESID 445 (D): H 8.193 8.193 8.410 -0.217 RESID 446 (L): N 124.200 124.200 122.656 1.544 RESID 446 (L): CA 55.260 55.260 53.236 2.024 RESID 446 (L): CB 42.680 42.680 42.581 0.099 RESID 446 (L): H 8.269 8.269 7.773 0.496 RESID 447 (P): HA 4.390 4.390 4.620 -0.230 RESID 447 (P): CA 65.130 65.130 62.951 2.179 RESID 447 (P): CB 31.710 31.710 31.756 -0.046 RESID 448 (K): N 121.200 121.200 123.400 -2.200 RESID 448 (K): HA 4.224 4.224 4.178 0.046 RESID 448 (K): CA 58.600 58.600 58.809 -0.209 RESID 448 (K): CB 33.850 33.850 32.058 1.792 RESID 448 (K): H 8.322 8.322 8.404 -0.082 RESID 449 (F): N 120.500 120.500 120.983 -0.483 RESID 449 (F): HA 4.617 4.617 4.392 0.225 RESID 449 (F): CA 59.990 59.990 60.567 -0.577 RESID 449 (F): CB 40.270 40.270 38.862 1.408 RESID 449 (F): H 8.136 8.136 8.344 -0.208 RESID 450 (I): N 123.100 123.100 118.078 5.022 RESID 450 (I): HA 3.954 3.954 3.839 0.115 RESID 450 (I): CA 63.730 63.730 64.429 -0.699 RESID 450 (I): CB 39.190 39.190 37.684 1.506 RESID 450 (I): H 8.059 8.059 7.963 0.096 RESID 451 (E): N 123.400 123.400 120.535 2.865 RESID 451 (E): HA 4.078 4.078 4.323 -0.245 RESID 451 (E): CA 60.230 60.230 58.966 1.264 RESID 451 (E): CB 30.800 30.800 28.930 1.870 RESID 451 (E): H 8.198 8.198 8.013 0.185 RESID 452 (E): N 120.100 120.100 119.462 0.638 RESID 452 (E): HA 4.012 4.012 4.058 -0.046 RESID 452 (E): CA 60.020 60.020 58.996 1.024 RESID 452 (E): CB 30.840 30.840 29.633 1.207 RESID 452 (E): H 8.392 8.392 8.215 0.177 RESID 453 (T): N 115.700 115.700 114.620 1.080 RESID 453 (T): HA 3.940 3.940 3.927 0.013 RESID 453 (T): CA 66.710 66.710 65.654 1.056 RESID 453 (T): CB 69.880 69.880 68.729 1.151 RESID 453 (T): H 7.888 7.888 7.593 0.295 RESID 454 (E): N 124.200 124.200 122.083 2.117 RESID 454 (E): HA 4.132 4.132 4.014 0.118 RESID 454 (E): CA 60.460 60.460 59.290 1.170 RESID 454 (E): CB 30.620 30.620 29.360 1.260 RESID 454 (E): H 8.179 8.179 8.230 -0.051 RESID 455 (K): N 119.800 119.800 118.725 1.075 RESID 455 (K): HA 3.472 3.472 3.471 0.001 RESID 455 (K): CA 61.720 61.720 58.839 2.881 RESID 455 (K): CB 33.550 33.550 32.000 1.550 RESID 455 (K): H 7.968 7.968 7.448 0.520 RESID 456 (K): N 117.200 117.200 118.374 -1.174 RESID 456 (K): HA 3.912 3.912 3.935 -0.023 RESID 456 (K): CA 60.820 60.820 59.530 1.290 RESID 456 (K): CB 33.580 33.580 32.204 1.376 RESID 456 (K): H 7.573 7.573 7.866 -0.293 RESID 457 (R): N 120.200 120.200 119.779 0.421 RESID 457 (R): HA 4.070 4.070 4.048 0.022 RESID 457 (R): CA 60.510 60.510 59.136 1.374 RESID 457 (R): CB 31.650 31.650 30.071 1.579 RESID 457 (R): H 7.951 7.951 7.614 0.337 RESID 458 (I): N 121.200 121.200 120.386 0.814 RESID 458 (I): HA 3.711 3.711 3.839 -0.128 RESID 458 (I): CA 66.830 66.830 64.474 2.356 RESID 458 (I): CB 39.040 39.040 37.240 1.800 RESID 458 (I): H 8.331 8.331 8.104 0.227 RESID 459 (I): N 121.200 121.200 120.476 0.724 RESID 459 (I): HA 3.525 3.525 3.605 -0.080 RESID 459 (I): CA 67.790 67.790 65.573 2.217 RESID 459 (I): CB 39.390 39.390 38.195 1.195 RESID 459 (I): H 8.247 8.247 8.256 -0.009 RESID 460 (E): N 118.800 118.800 120.411 -1.611 RESID 460 (E): HA 4.005 4.005 3.877 0.128 RESID 460 (E): CA 61.010 61.010 59.950 1.060 RESID 460 (E): CB 30.740 30.740 29.492 1.248 RESID 460 (E): H 8.270 8.270 7.953 0.317 RESID 461 (A): N 121.800 121.800 122.314 -0.514 RESID 461 (A): HA 4.048 4.048 4.017 0.031 RESID 461 (A): CA 56.180 56.180 55.047 1.133 RESID 461 (A): CB 19.800 19.800 18.277 1.523 RESID 461 (A): H 7.863 7.863 8.141 -0.278 RESID 462 (L): N 120.000 120.000 119.664 0.336 RESID 462 (L): HA 3.459 3.459 3.950 -0.491 RESID 462 (L): CA 59.000 59.000 57.915 1.085 RESID 462 (L): CB 41.010 41.010 41.875 -0.865 RESID 462 (L): H 8.389 8.389 8.151 0.238 RESID 463 (E): N 120.700 120.700 118.663 2.037 RESID 463 (E): HA 3.818 3.818 3.426 0.392 RESID 463 (E): CA 61.200 61.200 59.419 1.781 RESID 463 (E): CB 30.290 30.290 29.157 1.133 RESID 463 (E): H 8.758 8.758 8.149 0.609 RESID 464 (K): N 118.800 118.800 117.832 0.968 RESID 464 (K): HA 4.163 4.163 4.080 0.083 RESID 464 (K): CA 59.900 59.900 58.564 1.336 RESID 464 (K): CB 34.010 34.010 32.510 1.500 RESID 464 (K): H 8.168 8.168 7.946 0.222 RESID 465 (T): N 106.700 106.700 109.231 -2.531 RESID 465 (T): HA 4.493 4.493 4.382 0.111 RESID 465 (T): CA 61.850 61.850 60.714 1.136 RESID 465 (T): CB 71.080 71.080 69.077 2.003 RESID 465 (T): H 7.440 7.440 7.634 -0.194 RESID 466 (G): N 112.200 112.200 109.266 2.934 RESID 466 (G): CA 48.700 48.700 45.001 3.699 RESID 466 (G): H 7.665 7.665 7.275 0.390 RESID 467 (Y): N 112.200 112.200 113.776 -1.576 RESID 467 (Y): HA 3.168 3.168 4.090 -0.922 RESID 467 (Y): CA 61.450 61.450 59.249 2.200 RESID 467 (Y): CB 35.440 35.440 36.068 -0.628 RESID 467 (Y): H 9.465 9.465 8.064 1.401 RESID 468 (V): N 119.100 119.100 119.120 -0.020 RESID 468 (V): HA 4.228 4.228 4.488 -0.260 RESID 468 (V): CA 63.490 63.490 59.300 4.190 RESID 468 (V): CB 32.400 32.400 33.303 -0.903 RESID 468 (V): H 6.992 6.992 7.507 -0.515 RESID 469 (K): N 130.500 130.500 128.576 1.924 RESID 470 (S): CA 62.760 62.760 61.505 1.256 RESID 471 (R): N 122.000 122.000 121.479 0.521 RESID 471 (R): HA 4.234 4.234 4.125 0.109 RESID 471 (R): CA 59.580 59.580 59.368 0.212 RESID 471 (R): CB 31.750 31.750 29.823 1.927 RESID 471 (R): H 6.879 6.879 8.124 -1.245 RESID 472 (A): N 125.100 125.100 121.584 3.516 RESID 472 (A): HA 3.811 3.811 4.027 -0.216 RESID 472 (A): CA 56.650 56.650 55.075 1.575 RESID 472 (A): CB 18.610 18.610 18.209 0.401 RESID 472 (A): H 8.254 8.254 8.349 -0.095 RESID 473 (A): N 118.900 118.900 121.607 -2.707 RESID 473 (A): HA 3.827 3.827 3.998 -0.171 RESID 473 (A): CA 57.350 57.350 55.264 2.086 RESID 473 (A): CB 17.900 17.900 18.570 -0.670 RESID 473 (A): H 8.804 8.804 8.358 0.446 RESID 474 (K): N 116.800 116.800 119.340 -2.540 RESID 474 (K): HA 4.166 4.166 4.020 0.146 RESID 474 (K): CA 59.880 59.880 58.977 0.903 RESID 474 (K): CB 33.380 33.380 32.203 1.177 RESID 474 (K): H 7.070 7.070 7.915 -0.845 RESID 475 (L): N 120.400 120.400 120.106 0.294 RESID 475 (L): HA 4.079 4.079 4.019 0.060 RESID 475 (L): CA 58.980 58.980 57.129 1.851 RESID 475 (L): CB 43.390 43.390 42.235 1.155 RESID 475 (L): H 7.569 7.569 8.000 -0.431 RESID 476 (L): N 117.100 117.100 116.049 1.051 RESID 476 (L): HA 3.968 3.968 3.902 0.066 RESID 476 (L): CA 56.300 56.300 56.134 0.166 RESID 476 (L): CB 44.840 44.840 42.497 2.343 RESID 476 (L): H 7.565 7.565 7.796 -0.231 RESID 477 (G): N 108.100 108.100 102.735 5.365 RESID 477 (G): CA 46.980 46.980 44.586 2.394 RESID 477 (G): H 7.797 7.797 7.744 0.053 RESID 478 (Y): N 119.700 119.700 118.570 1.130 RESID 478 (Y): HA 5.340 5.340 4.976 0.364 RESID 478 (Y): CA 54.850 54.850 54.881 -0.031 RESID 478 (Y): CB 42.680 42.680 40.356 2.324 RESID 478 (Y): H 8.081 8.081 7.977 0.104 RESID 479 (T): N 110.800 110.800 114.548 -3.748 RESID 479 (T): HA 4.528 4.528 4.617 -0.089 RESID 479 (T): CA 61.880 61.880 60.452 1.428 RESID 479 (T): H 8.516 8.516 8.318 0.198 RESID 480 (L): N 123.500 123.500 124.868 -1.368 RESID 480 (L): HA 3.916 3.916 4.107 -0.191 RESID 480 (L): CA 59.780 59.780 58.230 1.550 RESID 480 (L): CB 42.060 42.060 42.116 -0.056 RESID 480 (L): H 8.847 8.847 8.782 0.065 RESID 481 (R): N 118.200 118.200 118.835 -0.635 RESID 481 (R): HA 4.130 4.130 4.070 0.060 RESID 481 (R): CA 60.510 60.510 60.196 0.314 RESID 481 (R): CB 31.150 31.150 29.622 1.528 RESID 481 (R): H 8.280 8.280 7.683 0.597 RESID 482 (Q): N 120.100 120.100 117.927 2.173 RESID 482 (Q): HA 3.989 3.989 4.086 -0.097 RESID 482 (Q): CA 59.610 59.610 58.664 0.946 RESID 482 (Q): CB 29.800 29.800 28.012 1.788 RESID 482 (Q): H 7.773 7.773 8.232 -0.459 RESID 483 (L): N 121.000 121.000 121.307 -0.307 RESID 483 (L): HA 4.033 4.033 4.062 -0.029 RESID 483 (L): CA 59.510 59.510 58.474 1.036 RESID 483 (L): CB 42.500 42.500 41.950 0.550 RESID 483 (L): H 8.362 8.362 8.659 -0.297 RESID 484 (D): N 120.800 120.800 119.081 1.719 RESID 484 (D): HA 4.442 4.442 4.245 0.197 RESID 484 (D): CA 59.050 59.050 57.973 1.077 RESID 484 (D): CB 41.540 41.540 40.946 0.594 RESID 484 (D): H 8.776 8.776 8.094 0.682 RESID 485 (Y): N 119.900 119.900 120.475 -0.575 RESID 485 (Y): HA 4.222 4.222 4.111 0.111 RESID 485 (Y): CA 62.140 62.140 62.043 0.097 RESID 485 (Y): CB 39.280 39.280 38.449 0.831 RESID 485 (Y): H 8.033 8.033 8.238 -0.205 RESID 486 (R): N 119.500 119.500 119.403 0.097 RESID 486 (R): HA 3.448 3.448 4.173 -0.725 RESID 486 (R): CA 60.270 60.270 58.651 1.619 RESID 486 (R): CB 31.150 31.150 29.654 1.496 RESID 486 (R): H 7.625 7.625 8.003 -0.378 RESID 487 (I): N 121.100 121.100 120.723 0.377 RESID 487 (I): HA 3.641 3.641 3.795 -0.154 RESID 487 (I): CA 67.590 67.590 64.279 3.311 RESID 487 (I): CB 39.320 39.320 37.036 2.284 RESID 487 (I): H 8.779 8.779 8.526 0.253 RESID 488 (K): N 118.600 118.600 118.379 0.221 RESID 488 (K): HA 4.100 4.100 4.015 0.085 RESID 488 (K): CA 60.010 60.010 58.670 1.340 RESID 488 (K): CB 33.310 33.310 32.142 1.168 RESID 488 (K): H 7.396 7.396 8.072 -0.676 RESID 489 (K): N 122.200 122.200 117.812 4.388 RESID 489 (K): HA 3.731 3.731 3.939 -0.208 RESID 489 (K): CA 60.130 60.130 58.107 2.023 RESID 489 (K): CB 34.040 34.040 32.391 1.649 RESID 489 (K): H 8.209 8.209 7.602 0.607 RESID 490 (Y): N 113.900 113.900 115.619 -1.719 RESID 490 (Y): HA 4.852 4.852 4.479 0.373 RESID 490 (Y): CA 57.110 57.110 58.553 -1.443 RESID 490 (Y): CB 39.240 39.240 39.060 0.180 RESID 490 (Y): H 8.039 8.039 8.046 -0.007 RESID 491 (G): N 110.900 110.900 108.713 2.187 RESID 491 (G): CA 48.390 48.390 45.951 2.439 RESID 491 (G): H 7.739 7.739 7.386 0.353 RESID 492 (I): N 121.300 121.300 116.998 4.302 RESID 492 (I): HA 3.863 3.863 4.017 -0.154 RESID 492 (I): CA 63.210 63.210 61.375 1.835 RESID 492 (I): CB 40.420 40.420 38.930 1.490 RESID 492 (I): H 7.974 7.974 7.751 0.223 RESID 493 (E): N 129.000 129.000 123.207 5.793 RESID 493 (E): HA 4.285 4.285 4.570 -0.285 RESID 493 (E): CA 56.560 56.560 55.512 1.048 RESID 493 (E): CB 31.860 31.860 31.799 0.061 RESID 493 (E): H 8.645 8.645 8.327 0.318 RESID 494 (L): N 125.600 125.600 116.270 9.330 RESID 494 (L): HA 4.492 4.492 4.671 -0.179 RESID 494 (L): CA 55.350 55.350 53.906 1.444 RESID 494 (L): CB 42.430 42.430 44.726 -2.296 RESID 494 (L): H 8.535 8.535 8.151 0.384 RESID 495 (K): N 123.100 123.100 123.779 -0.679 RESID 495 (K): HA 3.991 3.991 3.959 0.032 RESID 495 (K): CA 56.850 56.850 56.847 0.003 RESID 495 (K): CB 34.550 34.550 31.465 3.086 RESID 495 (K): H 6.202 6.202 7.708 -1.506 RESID 496 (K): N 122.300 122.300 124.642 -2.342 RESID 496 (K): HA 4.228 4.228 4.373 -0.145 RESID 496 (K): CA 56.820 56.820 55.269 1.552 RESID 496 (K): CB 34.610 34.610 34.160 0.450 RESID 496 (K): H 7.926 7.926 7.631 0.295 N HA C CA CB H RESID 431 (E): 0.673 0.010 ----- 0.349 1.492 -0.164 RESID 432 (L): 4.307 0.204 ----- 0.909 0.623 0.477 RESID 433 (P): ----- 0.023 ----- 0.876 0.858 ----- RESID 434 (E): 4.474 -0.279 ----- 3.304 -0.065 0.663 RESID 435 (L): -4.413 ----- ----- 0.694 1.060 -0.615 RESID 436 (L): 2.827 ----- ----- -0.622 1.452 0.130 RESID 437 (R): 4.011 ----- ----- 0.442 1.678 -0.266 RESID 444 (G): ----- ----- ----- 1.760 ----- ----- RESID 445 (D): 0.923 -0.100 ----- 1.882 2.541 -0.217 RESID 446 (L): 1.544 ----- ----- 2.024 0.099 0.496 RESID 447 (P): ----- -0.230 ----- 2.179 -0.046 ----- RESID 448 (K): -2.200 0.046 ----- -0.209 1.792 -0.082 RESID 449 (F): -0.483 0.225 ----- -0.577 1.408 -0.208 RESID 450 (I): 5.022 0.115 ----- -0.699 1.506 0.096 RESID 451 (E): 2.865 -0.245 ----- 1.264 1.870 0.185 RESID 452 (E): 0.638 -0.046 ----- 1.024 1.207 0.177 RESID 453 (T): 1.080 0.013 ----- 1.056 1.151 0.295 RESID 454 (E): 2.117 0.118 ----- 1.170 1.260 -0.051 RESID 455 (K): 1.075 0.001 ----- 2.881 1.550 0.520 RESID 456 (K): -1.174 -0.023 ----- 1.290 1.376 -0.293 RESID 457 (R): 0.421 0.022 ----- 1.374 1.579 0.337 RESID 458 (I): 0.814 -0.128 ----- 2.356 1.800 0.227 RESID 459 (I): 0.724 -0.080 ----- 2.217 1.195 -0.009 RESID 460 (E): -1.611 0.128 ----- 1.060 1.248 0.317 RESID 461 (A): -0.514 0.031 ----- 1.133 1.523 -0.278 RESID 462 (L): 0.336 -0.491 ----- 1.085 -0.865 0.238 RESID 463 (E): 2.037 0.392 ----- 1.781 1.133 0.609 RESID 464 (K): 0.968 0.083 ----- 1.336 1.500 0.222 RESID 465 (T): -2.531 0.111 ----- 1.136 2.003 -0.194 RESID 466 (G): 2.934 ----- ----- 3.699 ----- 0.390 RESID 467 (Y): -1.576 -0.922 ----- 2.200 -0.628 1.401 RESID 468 (V): -0.020 -0.260 ----- 4.190 -0.903 -0.515 RESID 469 (K): 1.924 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 1.256 ----- ----- RESID 471 (R): 0.521 0.109 ----- 0.212 1.927 -1.245 RESID 472 (A): 3.516 -0.216 ----- 1.575 0.401 -0.095 RESID 473 (A): -2.707 -0.171 ----- 2.086 -0.670 0.446 RESID 474 (K): -2.540 0.146 ----- 0.903 1.177 -0.845 RESID 475 (L): 0.294 0.060 ----- 1.851 1.155 -0.431 RESID 476 (L): 1.051 0.066 ----- 0.166 2.343 -0.231 RESID 477 (G): 5.365 ----- ----- 2.394 ----- 0.053 RESID 478 (Y): 1.130 0.364 ----- -0.031 2.324 0.104 RESID 479 (T): -3.748 -0.089 ----- 1.428 ----- 0.198 RESID 480 (L): -1.368 -0.191 ----- 1.550 -0.056 0.065 RESID 481 (R): -0.635 0.060 ----- 0.314 1.528 0.597 RESID 482 (Q): 2.173 -0.097 ----- 0.946 1.788 -0.459 RESID 483 (L): -0.307 -0.029 ----- 1.036 0.550 -0.297 RESID 484 (D): 1.719 0.197 ----- 1.077 0.594 0.682 RESID 485 (Y): -0.575 0.111 ----- 0.097 0.831 -0.205 RESID 486 (R): 0.097 -0.725 ----- 1.619 1.496 -0.378 RESID 487 (I): 0.377 -0.154 ----- 3.311 2.284 0.253 RESID 488 (K): 0.221 0.085 ----- 1.340 1.168 -0.676 RESID 489 (K): 4.388 -0.208 ----- 2.023 1.649 0.607 RESID 490 (Y): -1.719 0.373 ----- -1.443 0.180 -0.007 RESID 491 (G): 2.187 ----- ----- 2.439 ----- 0.353 RESID 492 (I): 4.302 -0.154 ----- 1.835 1.490 0.223 RESID 493 (E): 5.793 -0.285 ----- 1.048 0.061 0.318 RESID 494 (L): 9.330 -0.179 ----- 1.444 -2.296 0.384 RESID 495 (K): -0.679 0.032 ----- 0.003 3.086 -1.506 RESID 496 (K): -2.342 -0.145 ----- 1.552 0.450 0.295 DATA CS_STAT_INFO N RMS: 2.732 ppm Count: 56 Average Difference: -0.947 +/- 2.585 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 59 Average Difference: -0.005 +/- 0.265 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: 1.677 ppm Count: 60 Average Difference: -1.305 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.443 ppm Count: 54 Average Difference: -1.065 +/- 0.982 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 55 Average Difference: -0.038 +/- 0.489 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.710 -0.254 RESID 430 (S): CA 59.810 59.810 57.966 1.844 RESID 430 (S): CB 65.000 65.000 64.988 0.012 RESID 431 (E): N 123.000 123.000 123.870 -0.870 RESID 431 (E): HA 4.285 4.285 4.410 -0.125 RESID 431 (E): CA 57.560 57.560 56.261 1.299 RESID 431 (E): CB 31.560 31.560 30.468 1.092 RESID 431 (E): H 8.334 8.334 8.572 -0.238 RESID 432 (L): N 124.600 124.600 122.939 1.661 RESID 432 (L): HA 4.655 4.655 4.641 0.014 RESID 432 (L): CA 54.740 54.740 53.219 1.521 RESID 432 (L): CB 42.960 42.960 42.304 0.656 RESID 432 (L): H 8.203 8.203 8.255 -0.052 RESID 433 (P): HA 4.392 4.392 4.354 0.038 RESID 433 (P): CA 64.730 64.730 63.447 1.284 RESID 433 (P): CB 33.210 33.210 31.833 1.377 RESID 434 (E): N 120.800 120.800 119.115 1.685 RESID 434 (E): HA 4.123 4.123 4.191 -0.068 RESID 434 (E): CA 59.170 59.170 56.735 2.435 RESID 434 (E): CB 30.950 30.950 30.008 0.942 RESID 434 (E): H 8.605 8.605 8.137 0.468 RESID 435 (L): N 121.600 121.600 124.086 -2.486 RESID 435 (L): CA 57.510 57.510 57.389 0.121 RESID 435 (L): CB 43.290 43.290 41.940 1.350 RESID 435 (L): H 8.099 8.099 8.734 -0.635 RESID 436 (L): N 121.100 121.100 116.374 4.726 RESID 436 (L): CA 57.040 57.040 56.600 0.440 RESID 436 (L): CB 43.210 43.210 41.284 1.926 RESID 436 (L): H 7.900 7.900 7.971 -0.071 RESID 437 (R): N 120.900 120.900 118.196 2.704 RESID 437 (R): CA 58.020 58.020 58.151 -0.131 RESID 437 (R): CB 31.720 31.720 30.667 1.053 RESID 437 (R): H 7.966 7.966 7.733 0.233 RESID 444 (G): CA 46.440 46.440 44.820 1.620 RESID 445 (D): N 121.100 121.100 121.457 -0.357 RESID 445 (D): HA 4.688 4.688 4.822 -0.134 RESID 445 (D): CA 55.450 55.450 54.300 1.151 RESID 445 (D): CB 42.980 42.980 40.927 2.053 RESID 445 (D): H 8.193 8.193 7.842 0.351 RESID 446 (L): N 124.200 124.200 121.665 2.535 RESID 446 (L): CA 55.260 55.260 52.254 3.006 RESID 446 (L): CB 42.680 42.680 44.905 -2.225 RESID 446 (L): H 8.269 8.269 7.213 1.056 RESID 447 (P): HA 4.390 4.390 4.550 -0.160 RESID 447 (P): CA 65.130 65.130 62.805 2.325 RESID 447 (P): CB 31.710 31.710 31.961 -0.251 RESID 448 (K): N 121.200 121.200 123.830 -2.630 RESID 448 (K): HA 4.224 4.224 4.311 -0.087 RESID 448 (K): CA 58.600 58.600 58.754 -0.154 RESID 448 (K): CB 33.850 33.850 32.567 1.283 RESID 448 (K): H 8.322 8.322 8.126 0.196 RESID 449 (F): N 120.500 120.500 117.697 2.803 RESID 449 (F): HA 4.617 4.617 4.202 0.415 RESID 449 (F): CA 59.990 59.990 62.071 -2.081 RESID 449 (F): CB 40.270 40.270 37.906 2.365 RESID 449 (F): H 8.136 8.136 8.229 -0.093 RESID 450 (I): N 123.100 123.100 119.537 3.563 RESID 450 (I): HA 3.954 3.954 3.855 0.099 RESID 450 (I): CA 63.730 63.730 63.978 -0.248 RESID 450 (I): CB 39.190 39.190 37.030 2.160 RESID 450 (I): H 8.059 8.059 7.986 0.073 RESID 451 (E): N 123.400 123.400 119.458 3.942 RESID 451 (E): HA 4.078 4.078 4.241 -0.163 RESID 451 (E): CA 60.230 60.230 59.067 1.163 RESID 451 (E): CB 30.800 30.800 29.001 1.799 RESID 451 (E): H 8.198 8.198 7.908 0.290 RESID 452 (E): N 120.100 120.100 119.707 0.393 RESID 452 (E): HA 4.012 4.012 4.178 -0.166 RESID 452 (E): CA 60.020 60.020 58.812 1.208 RESID 452 (E): CB 30.840 30.840 29.238 1.601 RESID 452 (E): H 8.392 8.392 8.221 0.171 RESID 453 (T): N 115.700 115.700 115.124 0.576 RESID 453 (T): HA 3.940 3.940 4.102 -0.162 RESID 453 (T): CA 66.710 66.710 66.096 0.615 RESID 453 (T): CB 69.880 69.880 68.911 0.969 RESID 453 (T): H 7.888 7.888 8.338 -0.450 RESID 454 (E): N 124.200 124.200 121.875 2.325 RESID 454 (E): HA 4.132 4.132 4.010 0.122 RESID 454 (E): CA 60.460 60.460 59.751 0.709 RESID 454 (E): CB 30.620 30.620 29.567 1.053 RESID 454 (E): H 8.179 8.179 8.421 -0.242 RESID 455 (K): N 119.800 119.800 119.010 0.790 RESID 455 (K): HA 3.472 3.472 3.554 -0.082 RESID 455 (K): CA 61.720 61.720 58.904 2.816 RESID 455 (K): CB 33.550 33.550 31.999 1.551 RESID 455 (K): H 7.968 7.968 7.364 0.604 RESID 456 (K): N 117.200 117.200 118.416 -1.216 RESID 456 (K): HA 3.912 3.912 3.965 -0.053 RESID 456 (K): CA 60.820 60.820 59.609 1.211 RESID 456 (K): CB 33.580 33.580 32.235 1.345 RESID 456 (K): H 7.573 7.573 7.927 -0.354 RESID 457 (R): N 120.200 120.200 119.677 0.523 RESID 457 (R): HA 4.070 4.070 4.105 -0.035 RESID 457 (R): CA 60.510 60.510 58.714 1.796 RESID 457 (R): CB 31.650 31.650 29.873 1.777 RESID 457 (R): H 7.951 7.951 7.480 0.471 RESID 458 (I): N 121.200 121.200 120.595 0.605 RESID 458 (I): HA 3.711 3.711 3.879 -0.168 RESID 458 (I): CA 66.830 66.830 64.381 2.449 RESID 458 (I): CB 39.040 39.040 37.199 1.841 RESID 458 (I): H 8.331 8.331 8.162 0.169 RESID 459 (I): N 121.200 121.200 120.568 0.632 RESID 459 (I): HA 3.525 3.525 3.642 -0.117 RESID 459 (I): CA 67.790 67.790 65.577 2.213 RESID 459 (I): CB 39.390 39.390 38.252 1.137 RESID 459 (I): H 8.247 8.247 8.411 -0.164 RESID 460 (E): N 118.800 118.800 120.502 -1.702 RESID 460 (E): HA 4.005 4.005 3.911 0.094 RESID 460 (E): CA 61.010 61.010 59.927 1.083 RESID 460 (E): CB 30.740 30.740 29.551 1.189 RESID 460 (E): H 8.270 8.270 7.972 0.298 RESID 461 (A): N 121.800 121.800 122.318 -0.518 RESID 461 (A): HA 4.048 4.048 4.037 0.011 RESID 461 (A): CA 56.180 56.180 55.043 1.137 RESID 461 (A): CB 19.800 19.800 18.307 1.493 RESID 461 (A): H 7.863 7.863 8.229 -0.366 RESID 462 (L): N 120.000 120.000 119.647 0.353 RESID 462 (L): HA 3.459 3.459 3.976 -0.517 RESID 462 (L): CA 59.000 59.000 57.906 1.094 RESID 462 (L): CB 41.010 41.010 41.912 -0.902 RESID 462 (L): H 8.389 8.389 8.191 0.198 RESID 463 (E): N 120.700 120.700 118.595 2.105 RESID 463 (E): HA 3.818 3.818 3.456 0.362 RESID 463 (E): CA 61.200 61.200 59.351 1.849 RESID 463 (E): CB 30.290 30.290 29.140 1.150 RESID 463 (E): H 8.758 8.758 8.119 0.639 RESID 464 (K): N 118.800 118.800 118.019 0.781 RESID 464 (K): HA 4.163 4.163 4.120 0.043 RESID 464 (K): CA 59.900 59.900 58.495 1.405 RESID 464 (K): CB 34.010 34.010 32.474 1.536 RESID 464 (K): H 8.168 8.168 7.890 0.278 RESID 465 (T): N 106.700 106.700 108.720 -2.020 RESID 465 (T): HA 4.493 4.493 4.373 0.120 RESID 465 (T): CA 61.850 61.850 61.581 0.269 RESID 465 (T): CB 71.080 71.080 69.575 1.505 RESID 465 (T): H 7.440 7.440 7.789 -0.349 RESID 466 (G): N 112.200 112.200 110.467 1.733 RESID 466 (G): CA 48.700 48.700 44.875 3.825 RESID 466 (G): H 7.665 7.665 7.443 0.222 RESID 467 (Y): N 112.200 112.200 114.711 -2.511 RESID 467 (Y): HA 3.168 3.168 4.110 -0.942 RESID 467 (Y): CA 61.450 61.450 59.215 2.235 RESID 467 (Y): CB 35.440 35.440 36.162 -0.722 RESID 467 (Y): H 9.465 9.465 8.202 1.263 RESID 468 (V): N 119.100 119.100 119.523 -0.423 RESID 468 (V): HA 4.228 4.228 4.292 -0.064 RESID 468 (V): CA 63.490 63.490 59.883 3.607 RESID 468 (V): CB 32.400 32.400 33.087 -0.687 RESID 468 (V): H 6.992 6.992 7.355 -0.363 RESID 469 (K): N 130.500 130.500 128.065 2.435 RESID 470 (S): CA 62.760 62.760 61.706 1.054 RESID 471 (R): N 122.000 122.000 121.805 0.195 RESID 471 (R): HA 4.234 4.234 4.059 0.175 RESID 471 (R): CA 59.580 59.580 58.926 0.654 RESID 471 (R): CB 31.750 31.750 29.877 1.873 RESID 471 (R): H 6.879 6.879 8.332 -1.453 RESID 472 (A): N 125.100 125.100 121.433 3.667 RESID 472 (A): HA 3.811 3.811 4.047 -0.236 RESID 472 (A): CA 56.650 56.650 54.999 1.651 RESID 472 (A): CB 18.610 18.610 18.199 0.411 RESID 472 (A): H 8.254 8.254 8.127 0.127 RESID 473 (A): N 118.900 118.900 121.827 -2.927 RESID 473 (A): HA 3.827 3.827 4.003 -0.176 RESID 473 (A): CA 57.350 57.350 55.308 2.042 RESID 473 (A): CB 17.900 17.900 18.551 -0.651 RESID 473 (A): H 8.804 8.804 8.269 0.535 RESID 474 (K): N 116.800 116.800 119.302 -2.502 RESID 474 (K): HA 4.166 4.166 4.029 0.137 RESID 474 (K): CA 59.880 59.880 58.977 0.903 RESID 474 (K): CB 33.380 33.380 32.221 1.159 RESID 474 (K): H 7.070 7.070 7.940 -0.870 RESID 475 (L): N 120.400 120.400 120.365 0.035 RESID 475 (L): HA 4.079 4.079 4.044 0.035 RESID 475 (L): CA 58.980 58.980 57.302 1.678 RESID 475 (L): CB 43.390 43.390 42.378 1.012 RESID 475 (L): H 7.569 7.569 8.117 -0.547 RESID 476 (L): N 117.100 117.100 117.911 -0.811 RESID 476 (L): HA 3.968 3.968 3.988 -0.020 RESID 476 (L): CA 56.300 56.300 56.213 0.087 RESID 476 (L): CB 44.840 44.840 42.515 2.325 RESID 476 (L): H 7.565 7.565 7.886 -0.321 RESID 477 (G): N 108.100 108.100 102.075 6.025 RESID 477 (G): CA 46.980 46.980 44.419 2.561 RESID 477 (G): H 7.797 7.797 7.940 -0.143 RESID 478 (Y): N 119.700 119.700 118.204 1.496 RESID 478 (Y): HA 5.340 5.340 4.981 0.359 RESID 478 (Y): CA 54.850 54.850 54.681 0.169 RESID 478 (Y): CB 42.680 42.680 40.057 2.623 RESID 478 (Y): H 8.081 8.081 8.066 0.015 RESID 479 (T): N 110.800 110.800 114.800 -4.000 RESID 479 (T): HA 4.528 4.528 4.550 -0.022 RESID 479 (T): CA 61.880 61.880 60.986 0.894 RESID 479 (T): H 8.516 8.516 8.369 0.147 RESID 480 (L): N 123.500 123.500 125.732 -2.232 RESID 480 (L): HA 3.916 3.916 4.105 -0.189 RESID 480 (L): CA 59.780 59.780 58.444 1.336 RESID 480 (L): CB 42.060 42.060 42.106 -0.046 RESID 480 (L): H 8.847 8.847 8.763 0.084 RESID 481 (R): N 118.200 118.200 118.815 -0.615 RESID 481 (R): HA 4.130 4.130 3.969 0.161 RESID 481 (R): CA 60.510 60.510 60.266 0.244 RESID 481 (R): CB 31.150 31.150 29.528 1.622 RESID 481 (R): H 8.280 8.280 7.771 0.509 RESID 482 (Q): N 120.100 120.100 118.184 1.916 RESID 482 (Q): HA 3.989 3.989 4.095 -0.106 RESID 482 (Q): CA 59.610 59.610 58.661 0.949 RESID 482 (Q): CB 29.800 29.800 28.012 1.788 RESID 482 (Q): H 7.773 7.773 8.184 -0.411 RESID 483 (L): N 121.000 121.000 121.105 -0.105 RESID 483 (L): HA 4.033 4.033 4.055 -0.022 RESID 483 (L): CA 59.510 59.510 58.805 0.705 RESID 483 (L): CB 42.500 42.500 42.028 0.472 RESID 483 (L): H 8.362 8.362 8.659 -0.297 RESID 484 (D): N 120.800 120.800 119.015 1.785 RESID 484 (D): HA 4.442 4.442 4.279 0.163 RESID 484 (D): CA 59.050 59.050 57.584 1.466 RESID 484 (D): CB 41.540 41.540 40.794 0.746 RESID 484 (D): H 8.776 8.776 8.120 0.656 RESID 485 (Y): N 119.900 119.900 119.911 -0.011 RESID 485 (Y): HA 4.222 4.222 4.103 0.119 RESID 485 (Y): CA 62.140 62.140 61.859 0.281 RESID 485 (Y): CB 39.280 39.280 38.385 0.895 RESID 485 (Y): H 8.033 8.033 8.156 -0.123 RESID 486 (R): N 119.500 119.500 118.699 0.801 RESID 486 (R): HA 3.448 3.448 3.906 -0.458 RESID 486 (R): CA 60.270 60.270 59.066 1.204 RESID 486 (R): CB 31.150 31.150 29.852 1.298 RESID 486 (R): H 7.625 7.625 7.948 -0.323 RESID 487 (I): N 121.100 121.100 120.800 0.300 RESID 487 (I): HA 3.641 3.641 3.820 -0.179 RESID 487 (I): CA 67.590 67.590 64.107 3.483 RESID 487 (I): CB 39.320 39.320 37.059 2.260 RESID 487 (I): H 8.779 8.779 8.331 0.448 RESID 488 (K): N 118.600 118.600 119.021 -0.421 RESID 488 (K): HA 4.100 4.100 4.050 0.050 RESID 488 (K): CA 60.010 60.010 58.992 1.018 RESID 488 (K): CB 33.310 33.310 32.002 1.308 RESID 488 (K): H 7.396 7.396 8.094 -0.698 RESID 489 (K): N 122.200 122.200 118.159 4.041 RESID 489 (K): HA 3.731 3.731 3.893 -0.162 RESID 489 (K): CA 60.130 60.130 58.744 1.386 RESID 489 (K): CB 34.040 34.040 32.410 1.630 RESID 489 (K): H 8.209 8.209 7.621 0.588 RESID 490 (Y): N 113.900 113.900 115.366 -1.466 RESID 490 (Y): HA 4.852 4.852 4.471 0.381 RESID 490 (Y): CA 57.110 57.110 57.983 -0.873 RESID 490 (Y): CB 39.240 39.240 38.934 0.306 RESID 490 (Y): H 8.039 8.039 7.849 0.190 RESID 491 (G): N 110.900 110.900 108.063 2.837 RESID 491 (G): CA 48.390 48.390 45.834 2.556 RESID 491 (G): H 7.739 7.739 7.351 0.388 RESID 492 (I): N 121.300 121.300 118.258 3.042 RESID 492 (I): HA 3.863 3.863 4.048 -0.185 RESID 492 (I): CA 63.210 63.210 61.408 1.802 RESID 492 (I): CB 40.420 40.420 38.840 1.580 RESID 492 (I): H 7.974 7.974 7.905 0.069 RESID 493 (E): N 129.000 129.000 122.871 6.129 RESID 493 (E): HA 4.285 4.285 4.668 -0.383 RESID 493 (E): CA 56.560 56.560 55.497 1.063 RESID 493 (E): CB 31.860 31.860 31.694 0.167 RESID 493 (E): H 8.645 8.645 8.322 0.323 RESID 494 (L): N 125.600 125.600 115.614 9.986 RESID 494 (L): HA 4.492 4.492 4.446 0.046 RESID 494 (L): CA 55.350 55.350 53.858 1.492 RESID 494 (L): CB 42.430 42.430 44.913 -2.483 RESID 494 (L): H 8.535 8.535 8.095 0.440 RESID 495 (K): N 123.100 123.100 121.704 1.396 RESID 495 (K): HA 3.991 3.991 4.193 -0.202 RESID 495 (K): CA 56.850 56.850 56.538 0.311 RESID 495 (K): CB 34.550 34.550 31.180 3.370 RESID 495 (K): H 6.202 6.202 7.877 -1.675 RESID 496 (K): N 122.300 122.300 121.155 1.145 RESID 496 (K): HA 4.228 4.228 4.575 -0.347 RESID 496 (K): CA 56.820 56.820 54.584 2.236 RESID 496 (K): CB 34.610 34.610 36.163 -1.554 RESID 496 (K): H 7.926 7.926 8.120 -0.194 N HA C CA CB H RESID 431 (E): -0.870 -0.125 ----- 1.299 1.092 -0.238 RESID 432 (L): 1.661 0.014 ----- 1.521 0.656 -0.052 RESID 433 (P): ----- 0.038 ----- 1.284 1.377 ----- RESID 434 (E): 1.685 -0.068 ----- 2.435 0.942 0.468 RESID 435 (L): -2.486 ----- ----- 0.121 1.350 -0.635 RESID 436 (L): 4.726 ----- ----- 0.440 1.926 -0.071 RESID 437 (R): 2.704 ----- ----- -0.131 1.053 0.233 RESID 444 (G): ----- ----- ----- 1.620 ----- ----- RESID 445 (D): -0.357 -0.134 ----- 1.151 2.053 0.351 RESID 446 (L): 2.535 ----- ----- 3.006 -2.225 1.056 RESID 447 (P): ----- -0.160 ----- 2.325 -0.251 ----- RESID 448 (K): -2.630 -0.087 ----- -0.154 1.283 0.196 RESID 449 (F): 2.803 0.415 ----- -2.081 2.365 -0.093 RESID 450 (I): 3.563 0.099 ----- -0.248 2.160 0.073 RESID 451 (E): 3.942 -0.163 ----- 1.163 1.799 0.290 RESID 452 (E): 0.393 -0.166 ----- 1.208 1.601 0.171 RESID 453 (T): 0.576 -0.162 ----- 0.615 0.969 -0.450 RESID 454 (E): 2.325 0.122 ----- 0.709 1.053 -0.242 RESID 455 (K): 0.790 -0.082 ----- 2.816 1.551 0.604 RESID 456 (K): -1.216 -0.053 ----- 1.211 1.345 -0.354 RESID 457 (R): 0.523 -0.035 ----- 1.796 1.777 0.471 RESID 458 (I): 0.605 -0.168 ----- 2.449 1.841 0.169 RESID 459 (I): 0.632 -0.117 ----- 2.213 1.137 -0.164 RESID 460 (E): -1.702 0.094 ----- 1.083 1.189 0.298 RESID 461 (A): -0.518 0.011 ----- 1.137 1.493 -0.366 RESID 462 (L): 0.353 -0.517 ----- 1.094 -0.902 0.198 RESID 463 (E): 2.105 0.362 ----- 1.849 1.150 0.639 RESID 464 (K): 0.781 0.043 ----- 1.405 1.536 0.278 RESID 465 (T): -2.020 0.120 ----- 0.269 1.505 -0.349 RESID 466 (G): 1.733 ----- ----- 3.825 ----- 0.222 RESID 467 (Y): -2.511 -0.942 ----- 2.235 -0.722 1.263 RESID 468 (V): -0.423 -0.064 ----- 3.607 -0.687 -0.363 RESID 469 (K): 2.435 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 1.054 ----- ----- RESID 471 (R): 0.195 0.175 ----- 0.654 1.873 -1.453 RESID 472 (A): 3.667 -0.236 ----- 1.651 0.411 0.127 RESID 473 (A): -2.927 -0.176 ----- 2.042 -0.651 0.535 RESID 474 (K): -2.502 0.137 ----- 0.903 1.159 -0.870 RESID 475 (L): 0.035 0.035 ----- 1.678 1.012 -0.547 RESID 476 (L): -0.811 -0.020 ----- 0.087 2.325 -0.321 RESID 477 (G): 6.025 ----- ----- 2.561 ----- -0.143 RESID 478 (Y): 1.496 0.359 ----- 0.169 2.623 0.015 RESID 479 (T): -4.000 -0.022 ----- 0.894 ----- 0.147 RESID 480 (L): -2.232 -0.189 ----- 1.336 -0.046 0.084 RESID 481 (R): -0.615 0.161 ----- 0.244 1.622 0.509 RESID 482 (Q): 1.916 -0.106 ----- 0.949 1.788 -0.411 RESID 483 (L): -0.105 -0.022 ----- 0.705 0.472 -0.297 RESID 484 (D): 1.785 0.163 ----- 1.466 0.746 0.656 RESID 485 (Y): -0.011 0.119 ----- 0.281 0.895 -0.123 RESID 486 (R): 0.801 -0.458 ----- 1.204 1.298 -0.323 RESID 487 (I): 0.300 -0.179 ----- 3.483 2.260 0.448 RESID 488 (K): -0.421 0.050 ----- 1.018 1.308 -0.698 RESID 489 (K): 4.041 -0.162 ----- 1.386 1.630 0.588 RESID 490 (Y): -1.466 0.381 ----- -0.873 0.306 0.190 RESID 491 (G): 2.837 ----- ----- 2.556 ----- 0.388 RESID 492 (I): 3.042 -0.185 ----- 1.802 1.580 0.069 RESID 493 (E): 6.129 -0.383 ----- 1.063 0.167 0.323 RESID 494 (L): 9.986 0.046 ----- 1.492 -2.483 0.440 RESID 495 (K): 1.396 -0.202 ----- 0.311 3.370 -1.675 RESID 496 (K): 1.145 -0.347 ----- 2.236 -1.554 -0.194 DATA CS_STAT_INFO N RMS: 2.678 ppm Count: 56 Average Difference: -0.926 +/- 2.536 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 59 Average Difference: 0.023 +/- 0.258 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: 1.671 ppm Count: 60 Average Difference: -1.291 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.511 ppm Count: 54 Average Difference: -0.992 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 55 Average Difference: -0.019 +/- 0.524 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.532 -0.076 RESID 430 (S): CA 59.810 59.810 57.653 2.157 RESID 430 (S): CB 65.000 65.000 62.879 2.121 RESID 431 (E): N 123.000 123.000 123.053 -0.053 RESID 431 (E): HA 4.285 4.285 4.436 -0.150 RESID 431 (E): CA 57.560 57.560 55.739 1.821 RESID 431 (E): CB 31.560 31.560 30.672 0.888 RESID 431 (E): H 8.334 8.334 7.881 0.453 RESID 432 (L): N 124.600 124.600 124.706 -0.106 RESID 432 (L): HA 4.655 4.655 4.651 0.004 RESID 432 (L): CA 54.740 54.740 52.565 2.175 RESID 432 (L): CB 42.960 42.960 41.285 1.675 RESID 432 (L): H 8.203 8.203 8.435 -0.232 RESID 433 (P): HA 4.392 4.392 4.368 0.024 RESID 433 (P): CA 64.730 64.730 64.188 0.542 RESID 433 (P): CB 33.210 33.210 32.236 0.974 RESID 434 (E): N 120.800 120.800 119.982 0.818 RESID 434 (E): HA 4.123 4.123 4.571 -0.448 RESID 434 (E): CA 59.170 59.170 55.325 3.845 RESID 434 (E): CB 30.950 30.950 29.708 1.242 RESID 434 (E): H 8.605 8.605 8.570 0.035 RESID 435 (L): N 121.600 121.600 124.170 -2.570 RESID 435 (L): CA 57.510 57.510 57.124 0.386 RESID 435 (L): CB 43.290 43.290 41.668 1.622 RESID 435 (L): H 8.099 8.099 8.860 -0.761 RESID 436 (L): N 121.100 121.100 117.606 3.494 RESID 436 (L): CA 57.040 57.040 56.789 0.251 RESID 436 (L): CB 43.210 43.210 41.914 1.296 RESID 436 (L): H 7.900 7.900 8.220 -0.320 RESID 437 (R): N 120.900 120.900 116.701 4.199 RESID 437 (R): CA 58.020 58.020 57.498 0.522 RESID 437 (R): CB 31.720 31.720 30.080 1.640 RESID 437 (R): H 7.966 7.966 8.168 -0.202 RESID 444 (G): CA 46.440 46.440 45.067 1.373 RESID 445 (D): N 121.100 121.100 121.641 -0.541 RESID 445 (D): HA 4.688 4.688 4.905 -0.217 RESID 445 (D): CA 55.450 55.450 53.993 1.457 RESID 445 (D): CB 42.980 42.980 39.974 3.006 RESID 445 (D): H 8.193 8.193 8.419 -0.226 RESID 446 (L): N 124.200 124.200 121.831 2.369 RESID 446 (L): CA 55.260 55.260 51.239 4.021 RESID 446 (L): CB 42.680 42.680 42.066 0.614 RESID 446 (L): H 8.269 8.269 7.917 0.352 RESID 447 (P): HA 4.390 4.390 4.561 -0.171 RESID 447 (P): CA 65.130 65.130 62.832 2.298 RESID 447 (P): CB 31.710 31.710 31.898 -0.188 RESID 448 (K): N 121.200 121.200 123.387 -2.187 RESID 448 (K): HA 4.224 4.224 4.190 0.034 RESID 448 (K): CA 58.600 58.600 58.647 -0.047 RESID 448 (K): CB 33.850 33.850 32.057 1.792 RESID 448 (K): H 8.322 8.322 8.305 0.017 RESID 449 (F): N 120.500 120.500 120.563 -0.063 RESID 449 (F): HA 4.617 4.617 4.294 0.323 RESID 449 (F): CA 59.990 59.990 61.021 -1.031 RESID 449 (F): CB 40.270 40.270 38.843 1.427 RESID 449 (F): H 8.136 8.136 8.369 -0.233 RESID 450 (I): N 123.100 123.100 117.923 5.177 RESID 450 (I): HA 3.954 3.954 3.988 -0.034 RESID 450 (I): CA 63.730 63.730 63.991 -0.261 RESID 450 (I): CB 39.190 39.190 36.822 2.368 RESID 450 (I): H 8.059 8.059 8.037 0.022 RESID 451 (E): N 123.400 123.400 120.656 2.744 RESID 451 (E): HA 4.078 4.078 4.345 -0.267 RESID 451 (E): CA 60.230 60.230 59.138 1.092 RESID 451 (E): CB 30.800 30.800 29.003 1.797 RESID 451 (E): H 8.198 8.198 7.950 0.248 RESID 452 (E): N 120.100 120.100 119.227 0.873 RESID 452 (E): HA 4.012 4.012 4.125 -0.113 RESID 452 (E): CA 60.020 60.020 58.878 1.142 RESID 452 (E): CB 30.840 30.840 29.234 1.606 RESID 452 (E): H 8.392 8.392 8.303 0.089 RESID 453 (T): N 115.700 115.700 115.233 0.467 RESID 453 (T): HA 3.940 3.940 3.938 0.002 RESID 453 (T): CA 66.710 66.710 65.934 0.776 RESID 453 (T): CB 69.880 69.880 68.666 1.214 RESID 453 (T): H 7.888 7.888 7.627 0.261 RESID 454 (E): N 124.200 124.200 121.732 2.468 RESID 454 (E): HA 4.132 4.132 4.020 0.112 RESID 454 (E): CA 60.460 60.460 59.081 1.379 RESID 454 (E): CB 30.620 30.620 29.280 1.340 RESID 454 (E): H 8.179 8.179 8.301 -0.122 RESID 455 (K): N 119.800 119.800 118.704 1.096 RESID 455 (K): HA 3.472 3.472 3.477 -0.005 RESID 455 (K): CA 61.720 61.720 58.899 2.821 RESID 455 (K): CB 33.550 33.550 32.079 1.471 RESID 455 (K): H 7.968 7.968 7.366 0.602 RESID 456 (K): N 117.200 117.200 118.228 -1.028 RESID 456 (K): HA 3.912 3.912 3.956 -0.044 RESID 456 (K): CA 60.820 60.820 59.461 1.359 RESID 456 (K): CB 33.580 33.580 32.197 1.383 RESID 456 (K): H 7.573 7.573 7.884 -0.311 RESID 457 (R): N 120.200 120.200 119.534 0.666 RESID 457 (R): HA 4.070 4.070 4.052 0.018 RESID 457 (R): CA 60.510 60.510 59.302 1.208 RESID 457 (R): CB 31.650 31.650 30.146 1.504 RESID 457 (R): H 7.951 7.951 7.540 0.411 RESID 458 (I): N 121.200 121.200 120.260 0.940 RESID 458 (I): HA 3.711 3.711 3.860 -0.149 RESID 458 (I): CA 66.830 66.830 64.260 2.570 RESID 458 (I): CB 39.040 39.040 37.250 1.790 RESID 458 (I): H 8.331 8.331 8.094 0.237 RESID 459 (I): N 121.200 121.200 120.655 0.545 RESID 459 (I): HA 3.525 3.525 3.617 -0.092 RESID 459 (I): CA 67.790 67.790 65.558 2.232 RESID 459 (I): CB 39.390 39.390 38.234 1.156 RESID 459 (I): H 8.247 8.247 8.261 -0.014 RESID 460 (E): N 118.800 118.800 120.410 -1.610 RESID 460 (E): HA 4.005 4.005 3.886 0.119 RESID 460 (E): CA 61.010 61.010 59.916 1.095 RESID 460 (E): CB 30.740 30.740 29.500 1.240 RESID 460 (E): H 8.270 8.270 7.941 0.329 RESID 461 (A): N 121.800 121.800 122.352 -0.552 RESID 461 (A): HA 4.048 4.048 4.015 0.033 RESID 461 (A): CA 56.180 56.180 55.045 1.135 RESID 461 (A): CB 19.800 19.800 18.280 1.520 RESID 461 (A): H 7.863 7.863 8.034 -0.171 RESID 462 (L): N 120.000 120.000 119.590 0.410 RESID 462 (L): HA 3.459 3.459 3.958 -0.499 RESID 462 (L): CA 59.000 59.000 57.899 1.101 RESID 462 (L): CB 41.010 41.010 41.870 -0.860 RESID 462 (L): H 8.389 8.389 8.159 0.230 RESID 463 (E): N 120.700 120.700 118.549 2.151 RESID 463 (E): HA 3.818 3.818 3.470 0.348 RESID 463 (E): CA 61.200 61.200 59.336 1.864 RESID 463 (E): CB 30.290 30.290 29.119 1.171 RESID 463 (E): H 8.758 8.758 8.142 0.616 RESID 464 (K): N 118.800 118.800 117.763 1.037 RESID 464 (K): HA 4.163 4.163 4.090 0.073 RESID 464 (K): CA 59.900 59.900 58.515 1.385 RESID 464 (K): CB 34.010 34.010 32.514 1.496 RESID 464 (K): H 8.168 8.168 7.884 0.284 RESID 465 (T): N 106.700 106.700 108.419 -1.719 RESID 465 (T): HA 4.493 4.493 4.314 0.179 RESID 465 (T): CA 61.850 61.850 61.747 0.103 RESID 465 (T): CB 71.080 71.080 69.293 1.787 RESID 465 (T): H 7.440 7.440 7.670 -0.230 RESID 466 (G): N 112.200 112.200 110.949 1.251 RESID 466 (G): CA 48.700 48.700 44.590 4.110 RESID 466 (G): H 7.665 7.665 7.444 0.221 RESID 467 (Y): N 112.200 112.200 112.850 -0.650 RESID 467 (Y): HA 3.168 3.168 4.026 -0.858 RESID 467 (Y): CA 61.450 61.450 59.239 2.211 RESID 467 (Y): CB 35.440 35.440 36.055 -0.615 RESID 467 (Y): H 9.465 9.465 8.130 1.335 RESID 468 (V): N 119.100 119.100 118.726 0.374 RESID 468 (V): HA 4.228 4.228 4.252 -0.024 RESID 468 (V): CA 63.490 63.490 60.746 2.744 RESID 468 (V): CB 32.400 32.400 33.363 -0.963 RESID 468 (V): H 6.992 6.992 7.298 -0.306 RESID 469 (K): N 130.500 130.500 129.018 1.482 RESID 470 (S): CA 62.760 62.760 62.540 0.220 RESID 471 (R): N 122.000 122.000 120.994 1.006 RESID 471 (R): HA 4.234 4.234 4.034 0.200 RESID 471 (R): CA 59.580 59.580 59.060 0.520 RESID 471 (R): CB 31.750 31.750 29.943 1.807 RESID 471 (R): H 6.879 6.879 8.339 -1.460 RESID 472 (A): N 125.100 125.100 121.472 3.628 RESID 472 (A): HA 3.811 3.811 4.037 -0.226 RESID 472 (A): CA 56.650 56.650 54.967 1.683 RESID 472 (A): CB 18.610 18.610 18.164 0.446 RESID 472 (A): H 8.254 8.254 8.030 0.224 RESID 473 (A): N 118.900 118.900 121.861 -2.961 RESID 473 (A): HA 3.827 3.827 3.988 -0.161 RESID 473 (A): CA 57.350 57.350 55.354 1.996 RESID 473 (A): CB 17.900 17.900 18.631 -0.731 RESID 473 (A): H 8.804 8.804 8.318 0.486 RESID 474 (K): N 116.800 116.800 118.631 -1.831 RESID 474 (K): HA 4.166 4.166 4.015 0.151 RESID 474 (K): CA 59.880 59.880 58.900 0.980 RESID 474 (K): CB 33.380 33.380 32.215 1.165 RESID 474 (K): H 7.070 7.070 7.879 -0.809 RESID 475 (L): N 120.400 120.400 120.126 0.274 RESID 475 (L): HA 4.079 4.079 3.979 0.100 RESID 475 (L): CA 58.980 58.980 57.198 1.782 RESID 475 (L): CB 43.390 43.390 42.157 1.233 RESID 475 (L): H 7.569 7.569 8.012 -0.443 RESID 476 (L): N 117.100 117.100 115.861 1.239 RESID 476 (L): HA 3.968 3.968 3.953 0.015 RESID 476 (L): CA 56.300 56.300 56.225 0.075 RESID 476 (L): CB 44.840 44.840 42.695 2.145 RESID 476 (L): H 7.565 7.565 7.833 -0.268 RESID 477 (G): N 108.100 108.100 101.993 6.107 RESID 477 (G): CA 46.980 46.980 44.469 2.510 RESID 477 (G): H 7.797 7.797 7.738 0.059 RESID 478 (Y): N 119.700 119.700 118.555 1.145 RESID 478 (Y): HA 5.340 5.340 4.985 0.355 RESID 478 (Y): CA 54.850 54.850 55.003 -0.153 RESID 478 (Y): CB 42.680 42.680 40.497 2.183 RESID 478 (Y): H 8.081 8.081 8.109 -0.028 RESID 479 (T): N 110.800 110.800 114.566 -3.766 RESID 479 (T): HA 4.528 4.528 4.628 -0.100 RESID 479 (T): CA 61.880 61.880 60.498 1.381 RESID 479 (T): H 8.516 8.516 8.301 0.215 RESID 480 (L): N 123.500 123.500 124.660 -1.160 RESID 480 (L): HA 3.916 3.916 4.132 -0.216 RESID 480 (L): CA 59.780 59.780 58.363 1.417 RESID 480 (L): CB 42.060 42.060 42.075 -0.015 RESID 480 (L): H 8.847 8.847 8.851 -0.004 RESID 481 (R): N 118.200 118.200 118.993 -0.793 RESID 481 (R): HA 4.130 4.130 4.008 0.122 RESID 481 (R): CA 60.510 60.510 60.218 0.291 RESID 481 (R): CB 31.150 31.150 29.578 1.571 RESID 481 (R): H 8.280 8.280 7.798 0.482 RESID 482 (Q): N 120.100 120.100 117.771 2.329 RESID 482 (Q): HA 3.989 3.989 4.087 -0.098 RESID 482 (Q): CA 59.610 59.610 58.689 0.921 RESID 482 (Q): CB 29.800 29.800 28.001 1.799 RESID 482 (Q): H 7.773 7.773 8.243 -0.470 RESID 483 (L): N 121.000 121.000 121.131 -0.131 RESID 483 (L): HA 4.033 4.033 4.032 0.001 RESID 483 (L): CA 59.510 59.510 58.590 0.920 RESID 483 (L): CB 42.500 42.500 41.972 0.528 RESID 483 (L): H 8.362 8.362 8.698 -0.336 RESID 484 (D): N 120.800 120.800 119.157 1.643 RESID 484 (D): HA 4.442 4.442 4.279 0.163 RESID 484 (D): CA 59.050 59.050 57.564 1.486 RESID 484 (D): CB 41.540 41.540 40.769 0.771 RESID 484 (D): H 8.776 8.776 8.020 0.756 RESID 485 (Y): N 119.900 119.900 119.964 -0.064 RESID 485 (Y): HA 4.222 4.222 4.088 0.134 RESID 485 (Y): CA 62.140 62.140 62.119 0.021 RESID 485 (Y): CB 39.280 39.280 38.528 0.752 RESID 485 (Y): H 8.033 8.033 8.109 -0.076 RESID 486 (R): N 119.500 119.500 119.239 0.261 RESID 486 (R): HA 3.448 3.448 4.139 -0.691 RESID 486 (R): CA 60.270 60.270 59.192 1.078 RESID 486 (R): CB 31.150 31.150 29.809 1.341 RESID 486 (R): H 7.625 7.625 8.033 -0.408 RESID 487 (I): N 121.100 121.100 120.585 0.515 RESID 487 (I): HA 3.641 3.641 3.772 -0.131 RESID 487 (I): CA 67.590 67.590 64.469 3.120 RESID 487 (I): CB 39.320 39.320 37.096 2.224 RESID 487 (I): H 8.779 8.779 8.543 0.236 RESID 488 (K): N 118.600 118.600 117.608 0.992 RESID 488 (K): HA 4.100 4.100 4.036 0.064 RESID 488 (K): CA 60.010 60.010 58.533 1.477 RESID 488 (K): CB 33.310 33.310 32.122 1.188 RESID 488 (K): H 7.396 7.396 8.052 -0.656 RESID 489 (K): N 122.200 122.200 118.376 3.824 RESID 489 (K): HA 3.731 3.731 3.984 -0.253 RESID 489 (K): CA 60.130 60.130 58.010 2.120 RESID 489 (K): CB 34.040 34.040 32.412 1.628 RESID 489 (K): H 8.209 8.209 7.503 0.706 RESID 490 (Y): N 113.900 113.900 116.197 -2.297 RESID 490 (Y): HA 4.852 4.852 4.584 0.268 RESID 490 (Y): CA 57.110 57.110 58.648 -1.538 RESID 490 (Y): CB 39.240 39.240 39.121 0.119 RESID 490 (Y): H 8.039 8.039 8.231 -0.192 RESID 491 (G): N 110.900 110.900 108.700 2.200 RESID 491 (G): CA 48.390 48.390 45.947 2.443 RESID 491 (G): H 7.739 7.739 7.442 0.297 RESID 492 (I): N 121.300 121.300 119.766 1.534 RESID 492 (I): HA 3.863 3.863 3.995 -0.132 RESID 492 (I): CA 63.210 63.210 61.791 1.419 RESID 492 (I): CB 40.420 40.420 39.011 1.409 RESID 492 (I): H 7.974 7.974 7.884 0.090 RESID 493 (E): N 129.000 129.000 123.126 5.874 RESID 493 (E): HA 4.285 4.285 4.751 -0.466 RESID 493 (E): CA 56.560 56.560 55.286 1.274 RESID 493 (E): CB 31.860 31.860 31.085 0.775 RESID 493 (E): H 8.645 8.645 8.433 0.212 RESID 494 (L): N 125.600 125.600 117.834 7.766 RESID 494 (L): HA 4.492 4.492 4.412 0.080 RESID 494 (L): CA 55.350 55.350 54.087 1.263 RESID 494 (L): CB 42.430 42.430 43.355 -0.925 RESID 494 (L): H 8.535 8.535 7.870 0.665 RESID 495 (K): N 123.100 123.100 119.938 3.162 RESID 495 (K): HA 3.991 3.991 3.871 0.120 RESID 495 (K): CA 56.850 56.850 57.516 -0.666 RESID 495 (K): CB 34.550 34.550 32.179 2.371 RESID 495 (K): H 6.202 6.202 7.903 -1.701 RESID 496 (K): N 122.300 122.300 118.327 3.973 RESID 496 (K): HA 4.228 4.228 3.775 0.453 RESID 496 (K): CA 56.820 56.820 57.070 -0.250 RESID 496 (K): CB 34.610 34.610 32.990 1.620 RESID 496 (K): H 7.926 7.926 7.677 0.249 N HA C CA CB H RESID 431 (E): -0.053 -0.150 ----- 1.821 0.888 0.453 RESID 432 (L): -0.106 0.004 ----- 2.175 1.675 -0.232 RESID 433 (P): ----- 0.024 ----- 0.542 0.974 ----- RESID 434 (E): 0.818 -0.448 ----- 3.845 1.242 0.035 RESID 435 (L): -2.570 ----- ----- 0.386 1.622 -0.761 RESID 436 (L): 3.494 ----- ----- 0.251 1.296 -0.320 RESID 437 (R): 4.199 ----- ----- 0.522 1.640 -0.202 RESID 444 (G): ----- ----- ----- 1.373 ----- ----- RESID 445 (D): -0.541 -0.217 ----- 1.457 3.006 -0.226 RESID 446 (L): 2.369 ----- ----- 4.021 0.614 0.352 RESID 447 (P): ----- -0.171 ----- 2.298 -0.188 ----- RESID 448 (K): -2.187 0.034 ----- -0.047 1.792 0.017 RESID 449 (F): -0.063 0.323 ----- -1.031 1.427 -0.233 RESID 450 (I): 5.177 -0.034 ----- -0.261 2.368 0.022 RESID 451 (E): 2.744 -0.267 ----- 1.092 1.797 0.248 RESID 452 (E): 0.873 -0.113 ----- 1.142 1.606 0.089 RESID 453 (T): 0.467 0.002 ----- 0.776 1.214 0.261 RESID 454 (E): 2.468 0.112 ----- 1.379 1.340 -0.122 RESID 455 (K): 1.096 -0.005 ----- 2.821 1.471 0.602 RESID 456 (K): -1.028 -0.044 ----- 1.359 1.383 -0.311 RESID 457 (R): 0.666 0.018 ----- 1.208 1.504 0.411 RESID 458 (I): 0.940 -0.149 ----- 2.570 1.790 0.237 RESID 459 (I): 0.545 -0.092 ----- 2.232 1.156 -0.014 RESID 460 (E): -1.610 0.119 ----- 1.095 1.240 0.329 RESID 461 (A): -0.552 0.033 ----- 1.135 1.520 -0.171 RESID 462 (L): 0.410 -0.499 ----- 1.101 -0.860 0.230 RESID 463 (E): 2.151 0.348 ----- 1.864 1.171 0.616 RESID 464 (K): 1.037 0.073 ----- 1.385 1.496 0.284 RESID 465 (T): -1.719 0.179 ----- 0.103 1.787 -0.230 RESID 466 (G): 1.251 ----- ----- 4.110 ----- 0.221 RESID 467 (Y): -0.650 -0.858 ----- 2.211 -0.615 1.335 RESID 468 (V): 0.374 -0.024 ----- 2.744 -0.963 -0.306 RESID 469 (K): 1.482 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 0.220 ----- ----- RESID 471 (R): 1.006 0.200 ----- 0.520 1.807 -1.460 RESID 472 (A): 3.628 -0.226 ----- 1.683 0.446 0.224 RESID 473 (A): -2.961 -0.161 ----- 1.996 -0.731 0.486 RESID 474 (K): -1.831 0.151 ----- 0.980 1.165 -0.809 RESID 475 (L): 0.274 0.100 ----- 1.782 1.233 -0.443 RESID 476 (L): 1.239 0.015 ----- 0.075 2.145 -0.268 RESID 477 (G): 6.107 ----- ----- 2.510 ----- 0.059 RESID 478 (Y): 1.145 0.355 ----- -0.153 2.183 -0.028 RESID 479 (T): -3.766 -0.100 ----- 1.381 ----- 0.215 RESID 480 (L): -1.160 -0.216 ----- 1.417 -0.015 -0.004 RESID 481 (R): -0.793 0.122 ----- 0.291 1.571 0.482 RESID 482 (Q): 2.329 -0.098 ----- 0.921 1.799 -0.470 RESID 483 (L): -0.131 0.001 ----- 0.920 0.528 -0.336 RESID 484 (D): 1.643 0.163 ----- 1.486 0.771 0.756 RESID 485 (Y): -0.064 0.134 ----- 0.021 0.752 -0.076 RESID 486 (R): 0.261 -0.691 ----- 1.078 1.341 -0.408 RESID 487 (I): 0.515 -0.131 ----- 3.120 2.224 0.236 RESID 488 (K): 0.992 0.064 ----- 1.477 1.188 -0.656 RESID 489 (K): 3.824 -0.253 ----- 2.120 1.628 0.706 RESID 490 (Y): -2.297 0.268 ----- -1.538 0.119 -0.192 RESID 491 (G): 2.200 ----- ----- 2.443 ----- 0.297 RESID 492 (I): 1.534 -0.132 ----- 1.419 1.409 0.090 RESID 493 (E): 5.874 -0.466 ----- 1.274 0.775 0.212 RESID 494 (L): 7.766 0.080 ----- 1.263 -0.925 0.665 RESID 495 (K): 3.162 0.120 ----- -0.666 2.371 -1.701 RESID 496 (K): 3.973 0.453 ----- -0.250 1.620 0.249 DATA CS_STAT_INFO N RMS: 2.496 ppm Count: 56 Average Difference: -0.999 +/- 2.308 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 59 Average Difference: 0.001 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.724 ppm Count: 60 Average Difference: -1.294 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.468 ppm Count: 54 Average Difference: -1.184 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 55 Average Difference: -0.008 +/- 0.508 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.127 0.329 RESID 430 (S): CA 59.810 59.810 59.151 0.659 RESID 430 (S): CB 65.000 65.000 63.077 1.923 RESID 431 (E): N 123.000 123.000 116.561 6.439 RESID 431 (E): HA 4.285 4.285 4.121 0.164 RESID 431 (E): CA 57.560 57.560 57.737 -0.177 RESID 431 (E): CB 31.560 31.560 29.976 1.585 RESID 431 (E): H 8.334 8.334 8.394 -0.060 RESID 432 (L): N 124.600 124.600 116.018 8.582 RESID 432 (L): HA 4.655 4.655 4.879 -0.224 RESID 432 (L): CA 54.740 54.740 51.972 2.768 RESID 432 (L): CB 42.960 42.960 41.290 1.670 RESID 432 (L): H 8.203 8.203 7.341 0.862 RESID 433 (P): HA 4.392 4.392 4.347 0.045 RESID 433 (P): CA 64.730 64.730 64.128 0.602 RESID 433 (P): CB 33.210 33.210 32.298 0.912 RESID 434 (E): N 120.800 120.800 116.528 4.272 RESID 434 (E): HA 4.123 4.123 4.469 -0.346 RESID 434 (E): CA 59.170 59.170 55.791 3.379 RESID 434 (E): CB 30.950 30.950 31.817 -0.867 RESID 434 (E): H 8.605 8.605 7.940 0.665 RESID 435 (L): N 121.600 121.600 124.865 -3.265 RESID 435 (L): CA 57.510 57.510 57.843 -0.333 RESID 435 (L): CB 43.290 43.290 42.302 0.988 RESID 435 (L): H 8.099 8.099 8.756 -0.657 RESID 436 (L): N 121.100 121.100 119.262 1.838 RESID 436 (L): CA 57.040 57.040 57.640 -0.600 RESID 436 (L): CB 43.210 43.210 41.001 2.209 RESID 436 (L): H 7.900 7.900 7.938 -0.038 RESID 437 (R): N 120.900 120.900 117.222 3.678 RESID 437 (R): CA 58.020 58.020 57.929 0.091 RESID 437 (R): CB 31.720 31.720 30.116 1.604 RESID 437 (R): H 7.966 7.966 8.112 -0.146 RESID 444 (G): CA 46.440 46.440 45.381 1.059 RESID 445 (D): N 121.100 121.100 120.234 0.866 RESID 445 (D): HA 4.688 4.688 4.809 -0.121 RESID 445 (D): CA 55.450 55.450 53.644 1.806 RESID 445 (D): CB 42.980 42.980 39.936 3.044 RESID 445 (D): H 8.193 8.193 8.522 -0.329 RESID 446 (L): N 124.200 124.200 121.458 2.742 RESID 446 (L): CA 55.260 55.260 52.501 2.759 RESID 446 (L): CB 42.680 42.680 44.458 -1.778 RESID 446 (L): H 8.269 8.269 7.822 0.447 RESID 447 (P): HA 4.390 4.390 4.599 -0.209 RESID 447 (P): CA 65.130 65.130 62.405 2.725 RESID 447 (P): CB 31.710 31.710 32.772 -1.062 RESID 448 (K): N 121.200 121.200 118.146 3.054 RESID 448 (K): HA 4.224 4.224 4.375 -0.151 RESID 448 (K): CA 58.600 58.600 58.814 -0.214 RESID 448 (K): CB 33.850 33.850 32.061 1.789 RESID 448 (K): H 8.322 8.322 8.541 -0.219 RESID 449 (F): N 120.500 120.500 120.004 0.496 RESID 449 (F): HA 4.617 4.617 4.282 0.335 RESID 449 (F): CA 59.990 59.990 61.875 -1.885 RESID 449 (F): CB 40.270 40.270 38.262 2.008 RESID 449 (F): H 8.136 8.136 8.077 0.059 RESID 450 (I): N 123.100 123.100 118.700 4.400 RESID 450 (I): HA 3.954 3.954 3.699 0.255 RESID 450 (I): CA 63.730 63.730 65.055 -1.325 RESID 450 (I): CB 39.190 39.190 37.491 1.699 RESID 450 (I): H 8.059 8.059 8.301 -0.242 RESID 451 (E): N 123.400 123.400 119.129 4.271 RESID 451 (E): HA 4.078 4.078 4.196 -0.118 RESID 451 (E): CA 60.230 60.230 59.037 1.193 RESID 451 (E): CB 30.800 30.800 29.036 1.764 RESID 451 (E): H 8.198 8.198 8.038 0.160 RESID 452 (E): N 120.100 120.100 120.723 -0.623 RESID 452 (E): HA 4.012 4.012 4.046 -0.034 RESID 452 (E): CA 60.020 60.020 58.995 1.025 RESID 452 (E): CB 30.840 30.840 29.589 1.251 RESID 452 (E): H 8.392 8.392 8.038 0.354 RESID 453 (T): N 115.700 115.700 114.993 0.707 RESID 453 (T): HA 3.940 3.940 4.046 -0.106 RESID 453 (T): CA 66.710 66.710 66.164 0.546 RESID 453 (T): CB 69.880 69.880 68.828 1.052 RESID 453 (T): H 7.888 7.888 8.348 -0.460 RESID 454 (E): N 124.200 124.200 121.873 2.327 RESID 454 (E): HA 4.132 4.132 4.080 0.052 RESID 454 (E): CA 60.460 60.460 58.997 1.463 RESID 454 (E): CB 30.620 30.620 29.322 1.298 RESID 454 (E): H 8.179 8.179 8.350 -0.171 RESID 455 (K): N 119.800 119.800 118.798 1.002 RESID 455 (K): HA 3.472 3.472 3.546 -0.074 RESID 455 (K): CA 61.720 61.720 58.864 2.856 RESID 455 (K): CB 33.550 33.550 31.985 1.565 RESID 455 (K): H 7.968 7.968 7.506 0.462 RESID 456 (K): N 117.200 117.200 118.371 -1.171 RESID 456 (K): HA 3.912 3.912 3.964 -0.052 RESID 456 (K): CA 60.820 60.820 59.560 1.260 RESID 456 (K): CB 33.580 33.580 32.222 1.358 RESID 456 (K): H 7.573 7.573 7.904 -0.331 RESID 457 (R): N 120.200 120.200 119.237 0.963 RESID 457 (R): HA 4.070 4.070 4.102 -0.032 RESID 457 (R): CA 60.510 60.510 59.004 1.506 RESID 457 (R): CB 31.650 31.650 30.081 1.569 RESID 457 (R): H 7.951 7.951 7.513 0.438 RESID 458 (I): N 121.200 121.200 120.506 0.694 RESID 458 (I): HA 3.711 3.711 3.881 -0.170 RESID 458 (I): CA 66.830 66.830 64.411 2.419 RESID 458 (I): CB 39.040 39.040 37.243 1.797 RESID 458 (I): H 8.331 8.331 8.156 0.175 RESID 459 (I): N 121.200 121.200 120.604 0.596 RESID 459 (I): HA 3.525 3.525 3.653 -0.128 RESID 459 (I): CA 67.790 67.790 65.541 2.249 RESID 459 (I): CB 39.390 39.390 38.278 1.112 RESID 459 (I): H 8.247 8.247 8.395 -0.148 RESID 460 (E): N 118.800 118.800 120.554 -1.754 RESID 460 (E): HA 4.005 4.005 3.908 0.097 RESID 460 (E): CA 61.010 61.010 59.955 1.055 RESID 460 (E): CB 30.740 30.740 29.526 1.214 RESID 460 (E): H 8.270 8.270 7.973 0.297 RESID 461 (A): N 121.800 121.800 122.221 -0.421 RESID 461 (A): HA 4.048 4.048 4.045 0.003 RESID 461 (A): CA 56.180 56.180 55.024 1.156 RESID 461 (A): CB 19.800 19.800 18.320 1.480 RESID 461 (A): H 7.863 7.863 8.205 -0.342 RESID 462 (L): N 120.000 120.000 119.680 0.320 RESID 462 (L): HA 3.459 3.459 3.979 -0.520 RESID 462 (L): CA 59.000 59.000 57.911 1.089 RESID 462 (L): CB 41.010 41.010 41.922 -0.912 RESID 462 (L): H 8.389 8.389 8.193 0.196 RESID 463 (E): N 120.700 120.700 118.515 2.185 RESID 463 (E): HA 3.818 3.818 3.472 0.346 RESID 463 (E): CA 61.200 61.200 59.340 1.860 RESID 463 (E): CB 30.290 30.290 29.169 1.121 RESID 463 (E): H 8.758 8.758 8.176 0.582 RESID 464 (K): N 118.800 118.800 117.929 0.871 RESID 464 (K): HA 4.163 4.163 4.093 0.070 RESID 464 (K): CA 59.900 59.900 58.357 1.543 RESID 464 (K): CB 34.010 34.010 32.477 1.534 RESID 464 (K): H 8.168 8.168 7.898 0.270 RESID 465 (T): N 106.700 106.700 107.283 -0.583 RESID 465 (T): HA 4.493 4.493 4.354 0.139 RESID 465 (T): CA 61.850 61.850 62.201 -0.351 RESID 465 (T): CB 71.080 71.080 69.697 1.383 RESID 465 (T): H 7.440 7.440 7.660 -0.220 RESID 466 (G): N 112.200 112.200 110.442 1.758 RESID 466 (G): CA 48.700 48.700 44.529 4.171 RESID 466 (G): H 7.665 7.665 7.502 0.163 RESID 467 (Y): N 112.200 112.200 114.286 -2.086 RESID 467 (Y): HA 3.168 3.168 4.084 -0.916 RESID 467 (Y): CA 61.450 61.450 59.451 1.999 RESID 467 (Y): CB 35.440 35.440 35.861 -0.421 RESID 467 (Y): H 9.465 9.465 8.055 1.410 RESID 468 (V): N 119.100 119.100 118.464 0.636 RESID 468 (V): HA 4.228 4.228 4.278 -0.050 RESID 468 (V): CA 63.490 63.490 61.074 2.416 RESID 468 (V): CB 32.400 32.400 33.537 -1.137 RESID 468 (V): H 6.992 6.992 7.369 -0.377 RESID 469 (K): N 130.500 130.500 127.741 2.759 RESID 470 (S): CA 62.760 62.760 62.899 -0.139 RESID 471 (R): N 122.000 122.000 120.933 1.067 RESID 471 (R): HA 4.234 4.234 4.045 0.189 RESID 471 (R): CA 59.580 59.580 59.202 0.378 RESID 471 (R): CB 31.750 31.750 29.981 1.769 RESID 471 (R): H 6.879 6.879 8.323 -1.444 RESID 472 (A): N 125.100 125.100 121.334 3.766 RESID 472 (A): HA 3.811 3.811 4.120 -0.309 RESID 472 (A): CA 56.650 56.650 54.860 1.790 RESID 472 (A): CB 18.610 18.610 18.253 0.357 RESID 472 (A): H 8.254 8.254 8.430 -0.176 RESID 473 (A): N 118.900 118.900 122.169 -3.269 RESID 473 (A): HA 3.827 3.827 4.018 -0.191 RESID 473 (A): CA 57.350 57.350 55.278 2.072 RESID 473 (A): CB 17.900 17.900 18.739 -0.839 RESID 473 (A): H 8.804 8.804 8.256 0.548 RESID 474 (K): N 116.800 116.800 118.971 -2.171 RESID 474 (K): HA 4.166 4.166 4.030 0.136 RESID 474 (K): CA 59.880 59.880 58.833 1.047 RESID 474 (K): CB 33.380 33.380 31.946 1.434 RESID 474 (K): H 7.070 7.070 7.963 -0.893 RESID 475 (L): N 120.400 120.400 119.760 0.640 RESID 475 (L): HA 4.079 4.079 4.047 0.032 RESID 475 (L): CA 58.980 58.980 57.277 1.703 RESID 475 (L): CB 43.390 43.390 42.269 1.121 RESID 475 (L): H 7.569 7.569 7.925 -0.356 RESID 476 (L): N 117.100 117.100 118.058 -0.958 RESID 476 (L): HA 3.968 3.968 3.977 -0.009 RESID 476 (L): CA 56.300 56.300 56.132 0.168 RESID 476 (L): CB 44.840 44.840 42.481 2.359 RESID 476 (L): H 7.565 7.565 7.789 -0.224 RESID 477 (G): N 108.100 108.100 102.237 5.863 RESID 477 (G): CA 46.980 46.980 44.411 2.569 RESID 477 (G): H 7.797 7.797 7.905 -0.108 RESID 478 (Y): N 119.700 119.700 118.312 1.388 RESID 478 (Y): HA 5.340 5.340 4.965 0.375 RESID 478 (Y): CA 54.850 54.850 54.947 -0.097 RESID 478 (Y): CB 42.680 42.680 40.521 2.159 RESID 478 (Y): H 8.081 8.081 8.109 -0.028 RESID 479 (T): N 110.800 110.800 113.832 -3.032 RESID 479 (T): HA 4.528 4.528 4.598 -0.070 RESID 479 (T): CA 61.880 61.880 60.223 1.657 RESID 479 (T): H 8.516 8.516 8.266 0.250 RESID 480 (L): N 123.500 123.500 124.811 -1.311 RESID 480 (L): HA 3.916 3.916 4.069 -0.153 RESID 480 (L): CA 59.780 59.780 58.373 1.407 RESID 480 (L): CB 42.060 42.060 41.981 0.079 RESID 480 (L): H 8.847 8.847 8.764 0.083 RESID 481 (R): N 118.200 118.200 118.945 -0.745 RESID 481 (R): HA 4.130 4.130 3.963 0.167 RESID 481 (R): CA 60.510 60.510 60.170 0.340 RESID 481 (R): CB 31.150 31.150 29.588 1.562 RESID 481 (R): H 8.280 8.280 7.777 0.503 RESID 482 (Q): N 120.100 120.100 117.914 2.186 RESID 482 (Q): HA 3.989 3.989 4.083 -0.094 RESID 482 (Q): CA 59.610 59.610 58.621 0.989 RESID 482 (Q): CB 29.800 29.800 28.036 1.764 RESID 482 (Q): H 7.773 7.773 8.219 -0.446 RESID 483 (L): N 121.000 121.000 121.249 -0.249 RESID 483 (L): HA 4.033 4.033 4.028 0.005 RESID 483 (L): CA 59.510 59.510 59.042 0.468 RESID 483 (L): CB 42.500 42.500 41.984 0.516 RESID 483 (L): H 8.362 8.362 8.716 -0.354 RESID 484 (D): N 120.800 120.800 119.026 1.774 RESID 484 (D): HA 4.442 4.442 4.258 0.184 RESID 484 (D): CA 59.050 59.050 57.545 1.505 RESID 484 (D): CB 41.540 41.540 40.764 0.776 RESID 484 (D): H 8.776 8.776 8.118 0.658 RESID 485 (Y): N 119.900 119.900 119.992 -0.092 RESID 485 (Y): HA 4.222 4.222 4.088 0.134 RESID 485 (Y): CA 62.140 62.140 61.928 0.212 RESID 485 (Y): CB 39.280 39.280 38.424 0.856 RESID 485 (Y): H 8.033 8.033 8.120 -0.087 RESID 486 (R): N 119.500 119.500 119.313 0.187 RESID 486 (R): HA 3.448 3.448 3.977 -0.529 RESID 486 (R): CA 60.270 60.270 59.277 0.993 RESID 486 (R): CB 31.150 31.150 29.922 1.228 RESID 486 (R): H 7.625 7.625 7.994 -0.369 RESID 487 (I): N 121.100 121.100 120.624 0.476 RESID 487 (I): HA 3.641 3.641 3.804 -0.163 RESID 487 (I): CA 67.590 67.590 64.186 3.404 RESID 487 (I): CB 39.320 39.320 37.045 2.275 RESID 487 (I): H 8.779 8.779 8.379 0.400 RESID 488 (K): N 118.600 118.600 118.544 0.056 RESID 488 (K): HA 4.100 4.100 4.012 0.088 RESID 488 (K): CA 60.010 60.010 58.674 1.336 RESID 488 (K): CB 33.310 33.310 32.172 1.138 RESID 488 (K): H 7.396 7.396 8.045 -0.649 RESID 489 (K): N 122.200 122.200 117.830 4.370 RESID 489 (K): HA 3.731 3.731 3.925 -0.194 RESID 489 (K): CA 60.130 60.130 57.813 2.317 RESID 489 (K): CB 34.040 34.040 32.187 1.853 RESID 489 (K): H 8.209 8.209 7.687 0.522 RESID 490 (Y): N 113.900 113.900 115.728 -1.828 RESID 490 (Y): HA 4.852 4.852 4.489 0.363 RESID 490 (Y): CA 57.110 57.110 57.956 -0.846 RESID 490 (Y): CB 39.240 39.240 38.985 0.255 RESID 490 (Y): H 8.039 8.039 7.946 0.093 RESID 491 (G): N 110.900 110.900 108.773 2.127 RESID 491 (G): CA 48.390 48.390 45.943 2.447 RESID 491 (G): H 7.739 7.739 7.364 0.375 RESID 492 (I): N 121.300 121.300 117.452 3.848 RESID 492 (I): HA 3.863 3.863 4.045 -0.182 RESID 492 (I): CA 63.210 63.210 61.569 1.641 RESID 492 (I): CB 40.420 40.420 39.065 1.355 RESID 492 (I): H 7.974 7.974 7.734 0.240 RESID 493 (E): N 129.000 129.000 123.037 5.963 RESID 493 (E): HA 4.285 4.285 4.754 -0.469 RESID 493 (E): CA 56.560 56.560 55.514 1.046 RESID 493 (E): CB 31.860 31.860 31.588 0.272 RESID 493 (E): H 8.645 8.645 8.355 0.290 RESID 494 (L): N 125.600 125.600 115.936 9.664 RESID 494 (L): HA 4.492 4.492 4.491 0.001 RESID 494 (L): CA 55.350 55.350 54.478 0.872 RESID 494 (L): CB 42.430 42.430 44.003 -1.573 RESID 494 (L): H 8.535 8.535 8.155 0.380 RESID 495 (K): N 123.100 123.100 119.925 3.175 RESID 495 (K): HA 3.991 3.991 3.902 0.089 RESID 495 (K): CA 56.850 56.850 57.955 -1.105 RESID 495 (K): CB 34.550 34.550 32.212 2.337 RESID 495 (K): H 6.202 6.202 7.876 -1.674 RESID 496 (K): N 122.300 122.300 118.461 3.839 RESID 496 (K): HA 4.228 4.228 4.195 0.033 RESID 496 (K): CA 56.820 56.820 57.589 -0.769 RESID 496 (K): CB 34.610 34.610 33.220 1.390 RESID 496 (K): H 7.926 7.926 8.025 -0.099 N HA C CA CB H RESID 431 (E): 6.439 0.164 ----- -0.177 1.585 -0.060 RESID 432 (L): 8.582 -0.224 ----- 2.768 1.670 0.862 RESID 433 (P): ----- 0.045 ----- 0.602 0.912 ----- RESID 434 (E): 4.272 -0.346 ----- 3.379 -0.867 0.665 RESID 435 (L): -3.265 ----- ----- -0.333 0.988 -0.657 RESID 436 (L): 1.838 ----- ----- -0.600 2.209 -0.038 RESID 437 (R): 3.678 ----- ----- 0.091 1.604 -0.146 RESID 444 (G): ----- ----- ----- 1.059 ----- ----- RESID 445 (D): 0.866 -0.121 ----- 1.806 3.044 -0.329 RESID 446 (L): 2.742 ----- ----- 2.759 -1.778 0.447 RESID 447 (P): ----- -0.209 ----- 2.725 -1.062 ----- RESID 448 (K): 3.054 -0.151 ----- -0.214 1.789 -0.219 RESID 449 (F): 0.496 0.335 ----- -1.885 2.008 0.059 RESID 450 (I): 4.400 0.255 ----- -1.325 1.699 -0.242 RESID 451 (E): 4.271 -0.118 ----- 1.193 1.764 0.160 RESID 452 (E): -0.623 -0.034 ----- 1.025 1.251 0.354 RESID 453 (T): 0.707 -0.106 ----- 0.546 1.052 -0.460 RESID 454 (E): 2.327 0.052 ----- 1.463 1.298 -0.171 RESID 455 (K): 1.002 -0.074 ----- 2.856 1.565 0.462 RESID 456 (K): -1.171 -0.052 ----- 1.260 1.358 -0.331 RESID 457 (R): 0.963 -0.032 ----- 1.506 1.569 0.438 RESID 458 (I): 0.694 -0.170 ----- 2.419 1.797 0.175 RESID 459 (I): 0.596 -0.128 ----- 2.249 1.112 -0.148 RESID 460 (E): -1.754 0.097 ----- 1.055 1.214 0.297 RESID 461 (A): -0.421 0.003 ----- 1.156 1.480 -0.342 RESID 462 (L): 0.320 -0.520 ----- 1.089 -0.912 0.196 RESID 463 (E): 2.185 0.346 ----- 1.860 1.121 0.582 RESID 464 (K): 0.871 0.070 ----- 1.543 1.534 0.270 RESID 465 (T): -0.583 0.139 ----- -0.351 1.383 -0.220 RESID 466 (G): 1.758 ----- ----- 4.171 ----- 0.163 RESID 467 (Y): -2.086 -0.916 ----- 1.999 -0.421 1.410 RESID 468 (V): 0.636 -0.050 ----- 2.416 -1.137 -0.377 RESID 469 (K): 2.759 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- -0.139 ----- ----- RESID 471 (R): 1.067 0.189 ----- 0.378 1.769 -1.444 RESID 472 (A): 3.766 -0.309 ----- 1.790 0.357 -0.176 RESID 473 (A): -3.269 -0.191 ----- 2.072 -0.839 0.548 RESID 474 (K): -2.171 0.136 ----- 1.047 1.434 -0.893 RESID 475 (L): 0.640 0.032 ----- 1.703 1.121 -0.356 RESID 476 (L): -0.958 -0.009 ----- 0.168 2.359 -0.224 RESID 477 (G): 5.863 ----- ----- 2.569 ----- -0.108 RESID 478 (Y): 1.388 0.375 ----- -0.097 2.159 -0.028 RESID 479 (T): -3.032 -0.070 ----- 1.657 ----- 0.250 RESID 480 (L): -1.311 -0.153 ----- 1.407 0.079 0.083 RESID 481 (R): -0.745 0.167 ----- 0.340 1.562 0.503 RESID 482 (Q): 2.186 -0.094 ----- 0.989 1.764 -0.446 RESID 483 (L): -0.249 0.005 ----- 0.468 0.516 -0.354 RESID 484 (D): 1.774 0.184 ----- 1.505 0.776 0.658 RESID 485 (Y): -0.092 0.134 ----- 0.212 0.856 -0.087 RESID 486 (R): 0.187 -0.529 ----- 0.993 1.228 -0.369 RESID 487 (I): 0.476 -0.163 ----- 3.404 2.275 0.400 RESID 488 (K): 0.056 0.088 ----- 1.336 1.138 -0.649 RESID 489 (K): 4.370 -0.194 ----- 2.317 1.853 0.522 RESID 490 (Y): -1.828 0.363 ----- -0.846 0.255 0.093 RESID 491 (G): 2.127 ----- ----- 2.447 ----- 0.375 RESID 492 (I): 3.848 -0.182 ----- 1.641 1.355 0.240 RESID 493 (E): 5.963 -0.469 ----- 1.046 0.272 0.290 RESID 494 (L): 9.664 0.001 ----- 0.872 -1.573 0.380 RESID 495 (K): 3.175 0.089 ----- -1.105 2.337 -1.674 RESID 496 (K): 3.839 0.033 ----- -0.769 1.390 -0.099 DATA CS_STAT_INFO N RMS: 3.091 ppm Count: 56 Average Difference: -1.469 +/- 2.744 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 59 Average Difference: 0.005 +/- 0.264 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: 1.680 ppm Count: 60 Average Difference: -1.136 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.495 ppm Count: 54 Average Difference: -1.059 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 55 Average Difference: -0.004 +/- 0.520 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.514 -0.058 RESID 430 (S): CA 59.810 59.810 58.032 1.778 RESID 430 (S): CB 65.000 65.000 64.102 0.898 RESID 431 (E): N 123.000 123.000 125.152 -2.152 RESID 431 (E): HA 4.285 4.285 4.569 -0.284 RESID 431 (E): CA 57.560 57.560 55.405 2.155 RESID 431 (E): CB 31.560 31.560 30.971 0.589 RESID 431 (E): H 8.334 8.334 8.451 -0.117 RESID 432 (L): N 124.600 124.600 123.203 1.397 RESID 432 (L): HA 4.655 4.655 4.513 0.142 RESID 432 (L): CA 54.740 54.740 53.200 1.540 RESID 432 (L): CB 42.960 42.960 40.803 2.157 RESID 432 (L): H 8.203 8.203 8.443 -0.240 RESID 433 (P): HA 4.392 4.392 4.333 0.059 RESID 433 (P): CA 64.730 64.730 63.572 1.158 RESID 433 (P): CB 33.210 33.210 32.034 1.176 RESID 434 (E): N 120.800 120.800 119.731 1.069 RESID 434 (E): HA 4.123 4.123 4.234 -0.111 RESID 434 (E): CA 59.170 59.170 56.860 2.310 RESID 434 (E): CB 30.950 30.950 29.286 1.664 RESID 434 (E): H 8.605 8.605 8.450 0.155 RESID 435 (L): N 121.600 121.600 122.147 -0.547 RESID 435 (L): CA 57.510 57.510 57.073 0.437 RESID 435 (L): CB 43.290 43.290 41.542 1.748 RESID 435 (L): H 8.099 8.099 8.506 -0.407 RESID 436 (L): N 121.100 121.100 117.991 3.109 RESID 436 (L): CA 57.040 57.040 56.747 0.293 RESID 436 (L): CB 43.210 43.210 42.094 1.116 RESID 436 (L): H 7.900 7.900 7.774 0.126 RESID 437 (R): N 120.900 120.900 116.927 3.973 RESID 437 (R): CA 58.020 58.020 56.722 1.298 RESID 437 (R): CB 31.720 31.720 30.629 1.091 RESID 437 (R): H 7.966 7.966 7.626 0.340 RESID 444 (G): CA 46.440 46.440 44.290 2.150 RESID 445 (D): N 121.100 121.100 119.524 1.576 RESID 445 (D): HA 4.688 4.688 4.786 -0.098 RESID 445 (D): CA 55.450 55.450 54.453 0.997 RESID 445 (D): CB 42.980 42.980 41.131 1.849 RESID 445 (D): H 8.193 8.193 8.593 -0.400 RESID 446 (L): N 124.200 124.200 122.052 2.148 RESID 446 (L): CA 55.260 55.260 52.082 3.178 RESID 446 (L): CB 42.680 42.680 42.929 -0.249 RESID 446 (L): H 8.269 8.269 7.794 0.475 RESID 447 (P): HA 4.390 4.390 4.638 -0.248 RESID 447 (P): CA 65.130 65.130 62.310 2.820 RESID 447 (P): CB 31.710 31.710 32.753 -1.043 RESID 448 (K): N 121.200 121.200 118.570 2.630 RESID 448 (K): HA 4.224 4.224 4.312 -0.088 RESID 448 (K): CA 58.600 58.600 59.106 -0.506 RESID 448 (K): CB 33.850 33.850 32.033 1.817 RESID 448 (K): H 8.322 8.322 8.434 -0.112 RESID 449 (F): N 120.500 120.500 119.983 0.517 RESID 449 (F): HA 4.617 4.617 4.295 0.322 RESID 449 (F): CA 59.990 59.990 61.307 -1.317 RESID 449 (F): CB 40.270 40.270 38.114 2.155 RESID 449 (F): H 8.136 8.136 8.071 0.065 RESID 450 (I): N 123.100 123.100 118.816 4.284 RESID 450 (I): HA 3.954 3.954 3.873 0.081 RESID 450 (I): CA 63.730 63.730 63.704 0.026 RESID 450 (I): CB 39.190 39.190 36.953 2.237 RESID 450 (I): H 8.059 8.059 8.123 -0.064 RESID 451 (E): N 123.400 123.400 120.331 3.069 RESID 451 (E): HA 4.078 4.078 4.232 -0.154 RESID 451 (E): CA 60.230 60.230 59.399 0.831 RESID 451 (E): CB 30.800 30.800 29.225 1.575 RESID 451 (E): H 8.198 8.198 7.988 0.210 RESID 452 (E): N 120.100 120.100 119.729 0.371 RESID 452 (E): HA 4.012 4.012 4.135 -0.123 RESID 452 (E): CA 60.020 60.020 59.148 0.873 RESID 452 (E): CB 30.840 30.840 29.445 1.395 RESID 452 (E): H 8.392 8.392 8.318 0.074 RESID 453 (T): N 115.700 115.700 115.488 0.212 RESID 453 (T): HA 3.940 3.940 4.079 -0.139 RESID 453 (T): CA 66.710 66.710 66.016 0.694 RESID 453 (T): CB 69.880 69.880 68.859 1.021 RESID 453 (T): H 7.888 7.888 7.820 0.068 RESID 454 (E): N 124.200 124.200 121.660 2.540 RESID 454 (E): HA 4.132 4.132 3.979 0.153 RESID 454 (E): CA 60.460 60.460 59.761 0.698 RESID 454 (E): CB 30.620 30.620 29.630 0.990 RESID 454 (E): H 8.179 8.179 8.423 -0.244 RESID 455 (K): N 119.800 119.800 119.078 0.722 RESID 455 (K): HA 3.472 3.472 3.440 0.032 RESID 455 (K): CA 61.720 61.720 59.002 2.718 RESID 455 (K): CB 33.550 33.550 31.836 1.714 RESID 455 (K): H 7.968 7.968 7.396 0.572 RESID 456 (K): N 117.200 117.200 118.208 -1.008 RESID 456 (K): HA 3.912 3.912 3.979 -0.067 RESID 456 (K): CA 60.820 60.820 59.523 1.297 RESID 456 (K): CB 33.580 33.580 32.227 1.353 RESID 456 (K): H 7.573 7.573 7.874 -0.301 RESID 457 (R): N 120.200 120.200 119.545 0.655 RESID 457 (R): HA 4.070 4.070 4.126 -0.056 RESID 457 (R): CA 60.510 60.510 58.519 1.991 RESID 457 (R): CB 31.650 31.650 29.814 1.836 RESID 457 (R): H 7.951 7.951 7.493 0.458 RESID 458 (I): N 121.200 121.200 120.368 0.832 RESID 458 (I): HA 3.711 3.711 3.884 -0.173 RESID 458 (I): CA 66.830 66.830 64.110 2.720 RESID 458 (I): CB 39.040 39.040 37.086 1.954 RESID 458 (I): H 8.331 8.331 8.090 0.241 RESID 459 (I): N 121.200 121.200 120.661 0.539 RESID 459 (I): HA 3.525 3.525 3.634 -0.109 RESID 459 (I): CA 67.790 67.790 65.580 2.210 RESID 459 (I): CB 39.390 39.390 38.236 1.154 RESID 459 (I): H 8.247 8.247 8.264 -0.017 RESID 460 (E): N 118.800 118.800 120.451 -1.651 RESID 460 (E): HA 4.005 4.005 3.892 0.113 RESID 460 (E): CA 61.010 61.010 59.964 1.046 RESID 460 (E): CB 30.740 30.740 29.499 1.241 RESID 460 (E): H 8.270 8.270 7.977 0.293 RESID 461 (A): N 121.800 121.800 122.205 -0.405 RESID 461 (A): HA 4.048 4.048 4.041 0.007 RESID 461 (A): CA 56.180 56.180 55.026 1.154 RESID 461 (A): CB 19.800 19.800 18.306 1.494 RESID 461 (A): H 7.863 7.863 8.014 -0.151 RESID 462 (L): N 120.000 120.000 119.689 0.311 RESID 462 (L): HA 3.459 3.459 3.978 -0.519 RESID 462 (L): CA 59.000 59.000 57.923 1.077 RESID 462 (L): CB 41.010 41.010 41.912 -0.902 RESID 462 (L): H 8.389 8.389 8.133 0.256 RESID 463 (E): N 120.700 120.700 118.471 2.229 RESID 463 (E): HA 3.818 3.818 3.471 0.347 RESID 463 (E): CA 61.200 61.200 59.334 1.866 RESID 463 (E): CB 30.290 30.290 29.151 1.139 RESID 463 (E): H 8.758 8.758 8.203 0.555 RESID 464 (K): N 118.800 118.800 117.742 1.058 RESID 464 (K): HA 4.163 4.163 4.109 0.054 RESID 464 (K): CA 59.900 59.900 58.434 1.466 RESID 464 (K): CB 34.010 34.010 32.521 1.489 RESID 464 (K): H 8.168 8.168 7.889 0.279 RESID 465 (T): N 106.700 106.700 107.734 -1.034 RESID 465 (T): HA 4.493 4.493 4.327 0.166 RESID 465 (T): CA 61.850 61.850 62.539 -0.689 RESID 465 (T): CB 71.080 71.080 70.191 0.889 RESID 465 (T): H 7.440 7.440 7.720 -0.280 RESID 466 (G): N 112.200 112.200 110.390 1.810 RESID 466 (G): CA 48.700 48.700 44.676 4.024 RESID 466 (G): H 7.665 7.665 7.615 0.050 RESID 467 (Y): N 112.200 112.200 114.263 -2.063 RESID 467 (Y): HA 3.168 3.168 4.001 -0.833 RESID 467 (Y): CA 61.450 61.450 59.647 1.804 RESID 467 (Y): CB 35.440 35.440 36.088 -0.648 RESID 467 (Y): H 9.465 9.465 8.162 1.303 RESID 468 (V): N 119.100 119.100 118.886 0.214 RESID 468 (V): HA 4.228 4.228 4.280 -0.052 RESID 468 (V): CA 63.490 63.490 61.563 1.927 RESID 468 (V): CB 32.400 32.400 33.079 -0.679 RESID 468 (V): H 6.992 6.992 7.238 -0.246 RESID 469 (K): N 130.500 130.500 128.210 2.290 RESID 470 (S): CA 62.760 62.760 61.306 1.454 RESID 471 (R): N 122.000 122.000 121.512 0.488 RESID 471 (R): HA 4.234 4.234 4.071 0.163 RESID 471 (R): CA 59.580 59.580 58.938 0.642 RESID 471 (R): CB 31.750 31.750 29.933 1.817 RESID 471 (R): H 6.879 6.879 8.438 -1.559 RESID 472 (A): N 125.100 125.100 121.598 3.502 RESID 472 (A): HA 3.811 3.811 4.088 -0.277 RESID 472 (A): CA 56.650 56.650 54.954 1.696 RESID 472 (A): CB 18.610 18.610 18.238 0.372 RESID 472 (A): H 8.254 8.254 8.083 0.171 RESID 473 (A): N 118.900 118.900 122.024 -3.124 RESID 473 (A): HA 3.827 3.827 3.992 -0.165 RESID 473 (A): CA 57.350 57.350 55.342 2.008 RESID 473 (A): CB 17.900 17.900 18.620 -0.720 RESID 473 (A): H 8.804 8.804 8.295 0.509 RESID 474 (K): N 116.800 116.800 118.317 -1.517 RESID 474 (K): HA 4.166 4.166 3.992 0.174 RESID 474 (K): CA 59.880 59.880 58.951 0.929 RESID 474 (K): CB 33.380 33.380 32.158 1.222 RESID 474 (K): H 7.070 7.070 7.870 -0.800 RESID 475 (L): N 120.400 120.400 120.580 -0.180 RESID 475 (L): HA 4.079 4.079 4.037 0.042 RESID 475 (L): CA 58.980 58.980 57.332 1.648 RESID 475 (L): CB 43.390 43.390 42.418 0.972 RESID 475 (L): H 7.569 7.569 7.943 -0.374 RESID 476 (L): N 117.100 117.100 117.425 -0.325 RESID 476 (L): HA 3.968 3.968 4.020 -0.052 RESID 476 (L): CA 56.300 56.300 55.570 0.730 RESID 476 (L): CB 44.840 44.840 42.209 2.631 RESID 476 (L): H 7.565 7.565 8.008 -0.443 RESID 477 (G): N 108.100 108.100 103.768 4.332 RESID 477 (G): CA 46.980 46.980 45.005 1.975 RESID 477 (G): H 7.797 7.797 7.676 0.121 RESID 478 (Y): N 119.700 119.700 118.428 1.272 RESID 478 (Y): HA 5.340 5.340 4.957 0.383 RESID 478 (Y): CA 54.850 54.850 54.833 0.017 RESID 478 (Y): CB 42.680 42.680 40.415 2.265 RESID 478 (Y): H 8.081 8.081 8.019 0.062 RESID 479 (T): N 110.800 110.800 114.515 -3.715 RESID 479 (T): HA 4.528 4.528 4.625 -0.097 RESID 479 (T): CA 61.880 61.880 60.518 1.362 RESID 479 (T): H 8.516 8.516 8.299 0.217 RESID 480 (L): N 123.500 123.500 124.930 -1.430 RESID 480 (L): HA 3.916 3.916 4.090 -0.174 RESID 480 (L): CA 59.780 59.780 58.264 1.516 RESID 480 (L): CB 42.060 42.060 42.110 -0.050 RESID 480 (L): H 8.847 8.847 8.761 0.086 RESID 481 (R): N 118.200 118.200 118.746 -0.546 RESID 481 (R): HA 4.130 4.130 4.052 0.078 RESID 481 (R): CA 60.510 60.510 60.152 0.358 RESID 481 (R): CB 31.150 31.150 29.587 1.563 RESID 481 (R): H 8.280 8.280 7.716 0.564 RESID 482 (Q): N 120.100 120.100 118.027 2.073 RESID 482 (Q): HA 3.989 3.989 4.071 -0.082 RESID 482 (Q): CA 59.610 59.610 58.642 0.968 RESID 482 (Q): CB 29.800 29.800 27.992 1.808 RESID 482 (Q): H 7.773 7.773 8.219 -0.446 RESID 483 (L): N 121.000 121.000 120.887 0.113 RESID 483 (L): HA 4.033 4.033 4.087 -0.054 RESID 483 (L): CA 59.510 59.510 58.096 1.414 RESID 483 (L): CB 42.500 42.500 41.749 0.751 RESID 483 (L): H 8.362 8.362 8.611 -0.249 RESID 484 (D): N 120.800 120.800 119.113 1.687 RESID 484 (D): HA 4.442 4.442 4.265 0.177 RESID 484 (D): CA 59.050 59.050 57.595 1.455 RESID 484 (D): CB 41.540 41.540 40.825 0.715 RESID 484 (D): H 8.776 8.776 8.137 0.639 RESID 485 (Y): N 119.900 119.900 120.085 -0.185 RESID 485 (Y): HA 4.222 4.222 4.109 0.113 RESID 485 (Y): CA 62.140 62.140 62.021 0.119 RESID 485 (Y): CB 39.280 39.280 38.449 0.831 RESID 485 (Y): H 8.033 8.033 8.041 -0.008 RESID 486 (R): N 119.500 119.500 118.680 0.820 RESID 486 (R): HA 3.448 3.448 3.937 -0.489 RESID 486 (R): CA 60.270 60.270 59.514 0.756 RESID 486 (R): CB 31.150 31.150 29.896 1.254 RESID 486 (R): H 7.625 7.625 7.969 -0.344 RESID 487 (I): N 121.100 121.100 120.394 0.706 RESID 487 (I): HA 3.641 3.641 3.820 -0.179 RESID 487 (I): CA 67.590 67.590 64.178 3.412 RESID 487 (I): CB 39.320 39.320 37.085 2.235 RESID 487 (I): H 8.779 8.779 8.391 0.388 RESID 488 (K): N 118.600 118.600 118.670 -0.070 RESID 488 (K): HA 4.100 4.100 3.978 0.122 RESID 488 (K): CA 60.010 60.010 59.273 0.737 RESID 488 (K): CB 33.310 33.310 31.938 1.372 RESID 488 (K): H 7.396 7.396 8.150 -0.754 RESID 489 (K): N 122.200 122.200 119.468 2.732 RESID 489 (K): HA 3.731 3.731 3.874 -0.143 RESID 489 (K): CA 60.130 60.130 58.299 1.831 RESID 489 (K): CB 34.040 34.040 32.215 1.825 RESID 489 (K): H 8.209 8.209 7.715 0.494 RESID 490 (Y): N 113.900 113.900 115.803 -1.903 RESID 490 (Y): HA 4.852 4.852 4.504 0.348 RESID 490 (Y): CA 57.110 57.110 58.031 -0.920 RESID 490 (Y): CB 39.240 39.240 38.866 0.374 RESID 490 (Y): H 8.039 8.039 7.975 0.064 RESID 491 (G): N 110.900 110.900 108.269 2.631 RESID 491 (G): CA 48.390 48.390 45.832 2.558 RESID 491 (G): H 7.739 7.739 7.328 0.411 RESID 492 (I): N 121.300 121.300 118.208 3.092 RESID 492 (I): HA 3.863 3.863 4.070 -0.207 RESID 492 (I): CA 63.210 63.210 61.805 1.405 RESID 492 (I): CB 40.420 40.420 38.879 1.541 RESID 492 (I): H 7.974 7.974 7.744 0.230 RESID 493 (E): N 129.000 129.000 122.457 6.543 RESID 493 (E): HA 4.285 4.285 4.700 -0.415 RESID 493 (E): CA 56.560 56.560 55.195 1.365 RESID 493 (E): CB 31.860 31.860 31.579 0.281 RESID 493 (E): H 8.645 8.645 8.393 0.252 RESID 494 (L): N 125.600 125.600 115.496 10.104 RESID 494 (L): HA 4.492 4.492 4.544 -0.052 RESID 494 (L): CA 55.350 55.350 54.382 0.968 RESID 494 (L): CB 42.430 42.430 44.400 -1.970 RESID 494 (L): H 8.535 8.535 7.974 0.561 RESID 495 (K): N 123.100 123.100 122.323 0.777 RESID 495 (K): HA 3.991 3.991 4.479 -0.488 RESID 495 (K): CA 56.850 56.850 55.590 1.260 RESID 495 (K): CB 34.550 34.550 33.029 1.521 RESID 495 (K): H 6.202 6.202 7.935 -1.733 RESID 496 (K): N 122.300 122.300 124.193 -1.893 RESID 496 (K): HA 4.228 4.228 4.579 -0.351 RESID 496 (K): CA 56.820 56.820 55.890 0.930 RESID 496 (K): CB 34.610 34.610 34.499 0.111 RESID 496 (K): H 7.926 7.926 8.465 -0.539 N HA C CA CB H RESID 431 (E): -2.152 -0.284 ----- 2.155 0.589 -0.117 RESID 432 (L): 1.397 0.142 ----- 1.540 2.157 -0.240 RESID 433 (P): ----- 0.059 ----- 1.158 1.176 ----- RESID 434 (E): 1.069 -0.111 ----- 2.310 1.664 0.155 RESID 435 (L): -0.547 ----- ----- 0.437 1.748 -0.407 RESID 436 (L): 3.109 ----- ----- 0.293 1.116 0.126 RESID 437 (R): 3.973 ----- ----- 1.298 1.091 0.340 RESID 444 (G): ----- ----- ----- 2.150 ----- ----- RESID 445 (D): 1.576 -0.098 ----- 0.997 1.849 -0.400 RESID 446 (L): 2.148 ----- ----- 3.178 -0.249 0.475 RESID 447 (P): ----- -0.248 ----- 2.820 -1.043 ----- RESID 448 (K): 2.630 -0.088 ----- -0.506 1.817 -0.112 RESID 449 (F): 0.517 0.322 ----- -1.317 2.155 0.065 RESID 450 (I): 4.284 0.081 ----- 0.026 2.237 -0.064 RESID 451 (E): 3.069 -0.154 ----- 0.831 1.575 0.210 RESID 452 (E): 0.371 -0.123 ----- 0.873 1.395 0.074 RESID 453 (T): 0.212 -0.139 ----- 0.694 1.021 0.068 RESID 454 (E): 2.540 0.153 ----- 0.698 0.990 -0.244 RESID 455 (K): 0.722 0.032 ----- 2.718 1.714 0.572 RESID 456 (K): -1.008 -0.067 ----- 1.297 1.353 -0.301 RESID 457 (R): 0.655 -0.056 ----- 1.991 1.836 0.458 RESID 458 (I): 0.832 -0.173 ----- 2.720 1.954 0.241 RESID 459 (I): 0.539 -0.109 ----- 2.210 1.154 -0.017 RESID 460 (E): -1.651 0.113 ----- 1.046 1.241 0.293 RESID 461 (A): -0.405 0.007 ----- 1.154 1.494 -0.151 RESID 462 (L): 0.311 -0.519 ----- 1.077 -0.902 0.256 RESID 463 (E): 2.229 0.347 ----- 1.866 1.139 0.555 RESID 464 (K): 1.058 0.054 ----- 1.466 1.489 0.279 RESID 465 (T): -1.034 0.166 ----- -0.689 0.889 -0.280 RESID 466 (G): 1.810 ----- ----- 4.024 ----- 0.050 RESID 467 (Y): -2.063 -0.833 ----- 1.804 -0.648 1.303 RESID 468 (V): 0.214 -0.052 ----- 1.927 -0.679 -0.246 RESID 469 (K): 2.290 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 1.454 ----- ----- RESID 471 (R): 0.488 0.163 ----- 0.642 1.817 -1.559 RESID 472 (A): 3.502 -0.277 ----- 1.696 0.372 0.171 RESID 473 (A): -3.124 -0.165 ----- 2.008 -0.720 0.509 RESID 474 (K): -1.517 0.174 ----- 0.929 1.222 -0.800 RESID 475 (L): -0.180 0.042 ----- 1.648 0.972 -0.374 RESID 476 (L): -0.325 -0.052 ----- 0.730 2.631 -0.443 RESID 477 (G): 4.332 ----- ----- 1.975 ----- 0.121 RESID 478 (Y): 1.272 0.383 ----- 0.017 2.265 0.062 RESID 479 (T): -3.715 -0.097 ----- 1.362 ----- 0.217 RESID 480 (L): -1.430 -0.174 ----- 1.516 -0.050 0.086 RESID 481 (R): -0.546 0.078 ----- 0.358 1.563 0.564 RESID 482 (Q): 2.073 -0.082 ----- 0.968 1.808 -0.446 RESID 483 (L): 0.113 -0.054 ----- 1.414 0.751 -0.249 RESID 484 (D): 1.687 0.177 ----- 1.455 0.715 0.639 RESID 485 (Y): -0.185 0.113 ----- 0.119 0.831 -0.008 RESID 486 (R): 0.820 -0.489 ----- 0.756 1.254 -0.344 RESID 487 (I): 0.706 -0.179 ----- 3.412 2.235 0.388 RESID 488 (K): -0.070 0.122 ----- 0.737 1.372 -0.754 RESID 489 (K): 2.732 -0.143 ----- 1.831 1.825 0.494 RESID 490 (Y): -1.903 0.348 ----- -0.920 0.374 0.064 RESID 491 (G): 2.631 ----- ----- 2.558 ----- 0.411 RESID 492 (I): 3.092 -0.207 ----- 1.405 1.541 0.230 RESID 493 (E): 6.543 -0.415 ----- 1.365 0.281 0.252 RESID 494 (L): 10.104 -0.052 ----- 0.968 -1.970 0.561 RESID 495 (K): 0.777 -0.488 ----- 1.260 1.521 -1.733 RESID 496 (K): -1.893 -0.351 ----- 0.930 0.111 -0.539 DATA CS_STAT_INFO N RMS: 2.515 ppm Count: 56 Average Difference: -0.976 +/- 2.339 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 59 Average Difference: 0.019 +/- 0.262 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: 1.646 ppm Count: 60 Average Difference: -1.310 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 1.421 ppm Count: 54 Average Difference: -1.054 +/- 0.961 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 55 Average Difference: -0.008 +/- 0.504 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.497 -0.041 RESID 430 (S): CA 59.810 59.810 59.351 0.459 RESID 430 (S): CB 65.000 65.000 63.849 1.151 RESID 431 (E): N 123.000 123.000 120.289 2.711 RESID 431 (E): HA 4.285 4.285 4.421 -0.136 RESID 431 (E): CA 57.560 57.560 56.646 0.914 RESID 431 (E): CB 31.560 31.560 30.174 1.386 RESID 431 (E): H 8.334 8.334 7.839 0.495 RESID 432 (L): N 124.600 124.600 126.293 -1.693 RESID 432 (L): HA 4.655 4.655 4.701 -0.046 RESID 432 (L): CA 54.740 54.740 54.195 0.545 RESID 432 (L): CB 42.960 42.960 41.985 0.975 RESID 432 (L): H 8.203 8.203 8.461 -0.258 RESID 433 (P): HA 4.392 4.392 4.533 -0.141 RESID 433 (P): CA 64.730 64.730 62.921 1.809 RESID 433 (P): CB 33.210 33.210 32.429 0.781 RESID 434 (E): N 120.800 120.800 118.052 2.748 RESID 434 (E): HA 4.123 4.123 4.413 -0.290 RESID 434 (E): CA 59.170 59.170 56.176 2.994 RESID 434 (E): CB 30.950 30.950 30.599 0.352 RESID 434 (E): H 8.605 8.605 8.371 0.234 RESID 435 (L): N 121.600 121.600 122.817 -1.217 RESID 435 (L): CA 57.510 57.510 57.265 0.245 RESID 435 (L): CB 43.290 43.290 41.635 1.655 RESID 435 (L): H 8.099 8.099 8.605 -0.506 RESID 436 (L): N 121.100 121.100 118.034 3.066 RESID 436 (L): CA 57.040 57.040 56.570 0.470 RESID 436 (L): CB 43.210 43.210 40.912 2.298 RESID 436 (L): H 7.900 7.900 7.877 0.023 RESID 437 (R): N 120.900 120.900 116.702 4.198 RESID 437 (R): CA 58.020 58.020 57.246 0.774 RESID 437 (R): CB 31.720 31.720 30.587 1.133 RESID 437 (R): H 7.966 7.966 7.570 0.396 RESID 444 (G): CA 46.440 46.440 44.657 1.783 RESID 445 (D): N 121.100 121.100 121.291 -0.191 RESID 445 (D): HA 4.688 4.688 4.633 0.055 RESID 445 (D): CA 55.450 55.450 53.998 1.452 RESID 445 (D): CB 42.980 42.980 41.394 1.586 RESID 445 (D): H 8.193 8.193 8.177 0.016 RESID 446 (L): N 124.200 124.200 117.954 6.246 RESID 446 (L): CA 55.260 55.260 52.577 2.683 RESID 446 (L): CB 42.680 42.680 42.056 0.624 RESID 446 (L): H 8.269 8.269 8.117 0.152 RESID 447 (P): HA 4.390 4.390 4.547 -0.157 RESID 447 (P): CA 65.130 65.130 62.137 2.993 RESID 447 (P): CB 31.710 31.710 32.791 -1.081 RESID 448 (K): N 121.200 121.200 119.242 1.958 RESID 448 (K): HA 4.224 4.224 4.275 -0.051 RESID 448 (K): CA 58.600 58.600 58.650 -0.050 RESID 448 (K): CB 33.850 33.850 31.821 2.029 RESID 448 (K): H 8.322 8.322 8.624 -0.302 RESID 449 (F): N 120.500 120.500 117.617 2.883 RESID 449 (F): HA 4.617 4.617 4.310 0.307 RESID 449 (F): CA 59.990 59.990 61.093 -1.103 RESID 449 (F): CB 40.270 40.270 38.353 1.917 RESID 449 (F): H 8.136 8.136 8.250 -0.114 RESID 450 (I): N 123.100 123.100 118.886 4.214 RESID 450 (I): HA 3.954 3.954 3.845 0.109 RESID 450 (I): CA 63.730 63.730 63.621 0.109 RESID 450 (I): CB 39.190 39.190 37.262 1.928 RESID 450 (I): H 8.059 8.059 7.503 0.556 RESID 451 (E): N 123.400 123.400 120.144 3.256 RESID 451 (E): HA 4.078 4.078 4.202 -0.124 RESID 451 (E): CA 60.230 60.230 59.327 0.903 RESID 451 (E): CB 30.800 30.800 29.073 1.727 RESID 451 (E): H 8.198 8.198 8.055 0.143 RESID 452 (E): N 120.100 120.100 120.026 0.074 RESID 452 (E): HA 4.012 4.012 4.078 -0.066 RESID 452 (E): CA 60.020 60.020 59.146 0.874 RESID 452 (E): CB 30.840 30.840 29.636 1.204 RESID 452 (E): H 8.392 8.392 8.335 0.057 RESID 453 (T): N 115.700 115.700 115.086 0.614 RESID 453 (T): HA 3.940 3.940 4.083 -0.143 RESID 453 (T): CA 66.710 66.710 65.930 0.780 RESID 453 (T): CB 69.880 69.880 68.745 1.135 RESID 453 (T): H 7.888 7.888 7.815 0.073 RESID 454 (E): N 124.200 124.200 121.922 2.278 RESID 454 (E): HA 4.132 4.132 4.081 0.051 RESID 454 (E): CA 60.460 60.460 59.045 1.415 RESID 454 (E): CB 30.620 30.620 29.387 1.233 RESID 454 (E): H 8.179 8.179 8.456 -0.277 RESID 455 (K): N 119.800 119.800 118.848 0.952 RESID 455 (K): HA 3.472 3.472 3.511 -0.039 RESID 455 (K): CA 61.720 61.720 58.842 2.878 RESID 455 (K): CB 33.550 33.550 31.925 1.625 RESID 455 (K): H 7.968 7.968 7.361 0.607 RESID 456 (K): N 117.200 117.200 118.369 -1.169 RESID 456 (K): HA 3.912 3.912 3.974 -0.062 RESID 456 (K): CA 60.820 60.820 59.594 1.226 RESID 456 (K): CB 33.580 33.580 32.255 1.325 RESID 456 (K): H 7.573 7.573 7.898 -0.325 RESID 457 (R): N 120.200 120.200 119.355 0.845 RESID 457 (R): HA 4.070 4.070 4.085 -0.015 RESID 457 (R): CA 60.510 60.510 59.377 1.133 RESID 457 (R): CB 31.650 31.650 30.214 1.436 RESID 457 (R): H 7.951 7.951 7.515 0.436 RESID 458 (I): N 121.200 121.200 120.522 0.678 RESID 458 (I): HA 3.711 3.711 3.888 -0.177 RESID 458 (I): CA 66.830 66.830 64.380 2.450 RESID 458 (I): CB 39.040 39.040 37.320 1.720 RESID 458 (I): H 8.331 8.331 8.175 0.156 RESID 459 (I): N 121.200 121.200 120.687 0.513 RESID 459 (I): HA 3.525 3.525 3.639 -0.114 RESID 459 (I): CA 67.790 67.790 65.559 2.231 RESID 459 (I): CB 39.390 39.390 38.261 1.129 RESID 459 (I): H 8.247 8.247 8.394 -0.147 RESID 460 (E): N 118.800 118.800 120.453 -1.653 RESID 460 (E): HA 4.005 4.005 3.908 0.097 RESID 460 (E): CA 61.010 61.010 59.923 1.087 RESID 460 (E): CB 30.740 30.740 29.544 1.196 RESID 460 (E): H 8.270 8.270 7.983 0.287 RESID 461 (A): N 121.800 121.800 122.368 -0.568 RESID 461 (A): HA 4.048 4.048 4.029 0.019 RESID 461 (A): CA 56.180 56.180 55.052 1.128 RESID 461 (A): CB 19.800 19.800 18.302 1.498 RESID 461 (A): H 7.863 7.863 8.157 -0.294 RESID 462 (L): N 120.000 120.000 119.605 0.395 RESID 462 (L): HA 3.459 3.459 3.966 -0.507 RESID 462 (L): CA 59.000 59.000 57.899 1.101 RESID 462 (L): CB 41.010 41.010 41.880 -0.870 RESID 462 (L): H 8.389 8.389 8.211 0.178 RESID 463 (E): N 120.700 120.700 118.571 2.129 RESID 463 (E): HA 3.818 3.818 3.475 0.343 RESID 463 (E): CA 61.200 61.200 59.360 1.840 RESID 463 (E): CB 30.290 30.290 29.141 1.149 RESID 463 (E): H 8.758 8.758 8.142 0.616 RESID 464 (K): N 118.800 118.800 117.988 0.812 RESID 464 (K): HA 4.163 4.163 4.089 0.074 RESID 464 (K): CA 59.900 59.900 58.379 1.521 RESID 464 (K): CB 34.010 34.010 32.525 1.485 RESID 464 (K): H 8.168 8.168 7.858 0.310 RESID 465 (T): N 106.700 106.700 107.151 -0.451 RESID 465 (T): HA 4.493 4.493 4.357 0.136 RESID 465 (T): CA 61.850 61.850 62.150 -0.300 RESID 465 (T): CB 71.080 71.080 69.585 1.495 RESID 465 (T): H 7.440 7.440 7.660 -0.220 RESID 466 (G): N 112.200 112.200 110.401 1.799 RESID 466 (G): CA 48.700 48.700 44.592 4.108 RESID 466 (G): H 7.665 7.665 7.421 0.244 RESID 467 (Y): N 112.200 112.200 114.467 -2.267 RESID 467 (Y): HA 3.168 3.168 4.044 -0.876 RESID 467 (Y): CA 61.450 61.450 59.476 1.974 RESID 467 (Y): CB 35.440 35.440 35.961 -0.521 RESID 467 (Y): H 9.465 9.465 8.043 1.422 RESID 468 (V): N 119.100 119.100 118.394 0.706 RESID 468 (V): HA 4.228 4.228 4.262 -0.034 RESID 468 (V): CA 63.490 63.490 60.752 2.738 RESID 468 (V): CB 32.400 32.400 33.728 -1.328 RESID 468 (V): H 6.992 6.992 7.331 -0.339 RESID 469 (K): N 130.500 130.500 127.628 2.872 RESID 470 (S): CA 62.760 62.760 62.227 0.533 RESID 471 (R): N 122.000 122.000 120.126 1.874 RESID 471 (R): HA 4.234 4.234 4.043 0.191 RESID 471 (R): CA 59.580 59.580 59.232 0.348 RESID 471 (R): CB 31.750 31.750 30.062 1.688 RESID 471 (R): H 6.879 6.879 8.395 -1.516 RESID 472 (A): N 125.100 125.100 121.396 3.704 RESID 472 (A): HA 3.811 3.811 4.048 -0.237 RESID 472 (A): CA 56.650 56.650 54.973 1.677 RESID 472 (A): CB 18.610 18.610 18.176 0.434 RESID 472 (A): H 8.254 8.254 8.082 0.172 RESID 473 (A): N 118.900 118.900 121.957 -3.057 RESID 473 (A): HA 3.827 3.827 3.994 -0.167 RESID 473 (A): CA 57.350 57.350 55.352 1.998 RESID 473 (A): CB 17.900 17.900 18.621 -0.721 RESID 473 (A): H 8.804 8.804 8.286 0.518 RESID 474 (K): N 116.800 116.800 118.771 -1.971 RESID 474 (K): HA 4.166 4.166 4.008 0.158 RESID 474 (K): CA 59.880 59.880 58.929 0.951 RESID 474 (K): CB 33.380 33.380 32.205 1.175 RESID 474 (K): H 7.070 7.070 7.884 -0.814 RESID 475 (L): N 120.400 120.400 120.607 -0.207 RESID 475 (L): HA 4.079 4.079 4.005 0.074 RESID 475 (L): CA 58.980 58.980 57.427 1.553 RESID 475 (L): CB 43.390 43.390 42.295 1.095 RESID 475 (L): H 7.569 7.569 8.166 -0.597 RESID 476 (L): N 117.100 117.100 116.301 0.799 RESID 476 (L): HA 3.968 3.968 3.970 -0.002 RESID 476 (L): CA 56.300 56.300 55.989 0.311 RESID 476 (L): CB 44.840 44.840 42.597 2.243 RESID 476 (L): H 7.565 7.565 7.812 -0.247 RESID 477 (G): N 108.100 108.100 102.676 5.424 RESID 477 (G): CA 46.980 46.980 44.499 2.481 RESID 477 (G): H 7.797 7.797 7.797 -0.000 RESID 478 (Y): N 119.700 119.700 118.365 1.335 RESID 478 (Y): HA 5.340 5.340 4.969 0.371 RESID 478 (Y): CA 54.850 54.850 54.917 -0.067 RESID 478 (Y): CB 42.680 42.680 40.495 2.185 RESID 478 (Y): H 8.081 8.081 8.139 -0.058 RESID 479 (T): N 110.800 110.800 113.148 -2.348 RESID 479 (T): HA 4.528 4.528 4.535 -0.007 RESID 479 (T): CA 61.880 61.880 59.504 2.376 RESID 479 (T): H 8.516 8.516 8.265 0.251 RESID 480 (L): N 123.500 123.500 125.538 -2.038 RESID 480 (L): HA 3.916 3.916 4.089 -0.173 RESID 480 (L): CA 59.780 59.780 58.462 1.319 RESID 480 (L): CB 42.060 42.060 42.123 -0.063 RESID 480 (L): H 8.847 8.847 8.808 0.039 RESID 481 (R): N 118.200 118.200 118.827 -0.627 RESID 481 (R): HA 4.130 4.130 4.047 0.083 RESID 481 (R): CA 60.510 60.510 60.178 0.332 RESID 481 (R): CB 31.150 31.150 29.592 1.558 RESID 481 (R): H 8.280 8.280 7.710 0.570 RESID 482 (Q): N 120.100 120.100 117.819 2.281 RESID 482 (Q): HA 3.989 3.989 4.088 -0.099 RESID 482 (Q): CA 59.610 59.610 58.658 0.952 RESID 482 (Q): CB 29.800 29.800 28.029 1.771 RESID 482 (Q): H 7.773 7.773 8.228 -0.455 RESID 483 (L): N 121.000 121.000 121.283 -0.283 RESID 483 (L): HA 4.033 4.033 4.040 -0.007 RESID 483 (L): CA 59.510 59.510 58.990 0.520 RESID 483 (L): CB 42.500 42.500 42.005 0.495 RESID 483 (L): H 8.362 8.362 8.765 -0.403 RESID 484 (D): N 120.800 120.800 119.025 1.775 RESID 484 (D): HA 4.442 4.442 4.276 0.166 RESID 484 (D): CA 59.050 59.050 57.759 1.291 RESID 484 (D): CB 41.540 41.540 40.853 0.687 RESID 484 (D): H 8.776 8.776 8.133 0.643 RESID 485 (Y): N 119.900 119.900 119.914 -0.014 RESID 485 (Y): HA 4.222 4.222 4.107 0.115 RESID 485 (Y): CA 62.140 62.140 61.840 0.300 RESID 485 (Y): CB 39.280 39.280 38.419 0.861 RESID 485 (Y): H 8.033 8.033 8.128 -0.095 RESID 486 (R): N 119.500 119.500 119.322 0.178 RESID 486 (R): HA 3.448 3.448 3.920 -0.472 RESID 486 (R): CA 60.270 60.270 59.333 0.937 RESID 486 (R): CB 31.150 31.150 30.015 1.135 RESID 486 (R): H 7.625 7.625 7.972 -0.347 RESID 487 (I): N 121.100 121.100 120.664 0.436 RESID 487 (I): HA 3.641 3.641 3.811 -0.170 RESID 487 (I): CA 67.590 67.590 64.161 3.429 RESID 487 (I): CB 39.320 39.320 37.041 2.279 RESID 487 (I): H 8.779 8.779 8.445 0.334 RESID 488 (K): N 118.600 118.600 118.605 -0.005 RESID 488 (K): HA 4.100 4.100 4.015 0.085 RESID 488 (K): CA 60.010 60.010 58.709 1.301 RESID 488 (K): CB 33.310 33.310 32.180 1.130 RESID 488 (K): H 7.396 7.396 8.057 -0.661 RESID 489 (K): N 122.200 122.200 117.863 4.337 RESID 489 (K): HA 3.731 3.731 3.908 -0.177 RESID 489 (K): CA 60.130 60.130 57.990 2.140 RESID 489 (K): CB 34.040 34.040 32.142 1.898 RESID 489 (K): H 8.209 8.209 7.475 0.734 RESID 490 (Y): N 113.900 113.900 116.381 -2.481 RESID 490 (Y): HA 4.852 4.852 4.529 0.323 RESID 490 (Y): CA 57.110 57.110 57.914 -0.804 RESID 490 (Y): CB 39.240 39.240 38.429 0.811 RESID 490 (Y): H 8.039 8.039 7.912 0.127 RESID 491 (G): N 110.900 110.900 108.240 2.660 RESID 491 (G): CA 48.390 48.390 45.839 2.551 RESID 491 (G): H 7.739 7.739 7.365 0.374 RESID 492 (I): N 121.300 121.300 118.783 2.517 RESID 492 (I): HA 3.863 3.863 4.065 -0.202 RESID 492 (I): CA 63.210 63.210 61.544 1.666 RESID 492 (I): CB 40.420 40.420 38.886 1.534 RESID 492 (I): H 7.974 7.974 7.842 0.132 RESID 493 (E): N 129.000 129.000 123.243 5.757 RESID 493 (E): HA 4.285 4.285 4.605 -0.320 RESID 493 (E): CA 56.560 56.560 55.553 1.007 RESID 493 (E): CB 31.860 31.860 31.135 0.725 RESID 493 (E): H 8.645 8.645 8.361 0.284 RESID 494 (L): N 125.600 125.600 115.084 10.516 RESID 494 (L): HA 4.492 4.492 4.395 0.097 RESID 494 (L): CA 55.350 55.350 53.852 1.498 RESID 494 (L): CB 42.430 42.430 44.751 -2.321 RESID 494 (L): H 8.535 8.535 8.064 0.471 RESID 495 (K): N 123.100 123.100 122.945 0.155 RESID 495 (K): HA 3.991 3.991 4.099 -0.108 RESID 495 (K): CA 56.850 56.850 56.332 0.518 RESID 495 (K): CB 34.550 34.550 31.121 3.429 RESID 495 (K): H 6.202 6.202 8.019 -1.817 RESID 496 (K): N 122.300 122.300 120.747 1.553 RESID 496 (K): HA 4.228 4.228 4.245 -0.017 RESID 496 (K): CA 56.820 56.820 54.873 1.947 RESID 496 (K): CB 34.610 34.610 35.167 -0.557 RESID 496 (K): H 7.926 7.926 7.735 0.191 N HA C CA CB H RESID 431 (E): 2.711 -0.136 ----- 0.914 1.386 0.495 RESID 432 (L): -1.693 -0.046 ----- 0.545 0.975 -0.258 RESID 433 (P): ----- -0.141 ----- 1.809 0.781 ----- RESID 434 (E): 2.748 -0.290 ----- 2.994 0.352 0.234 RESID 435 (L): -1.217 ----- ----- 0.245 1.655 -0.506 RESID 436 (L): 3.066 ----- ----- 0.470 2.298 0.023 RESID 437 (R): 4.198 ----- ----- 0.774 1.133 0.396 RESID 444 (G): ----- ----- ----- 1.783 ----- ----- RESID 445 (D): -0.191 0.055 ----- 1.452 1.586 0.016 RESID 446 (L): 6.246 ----- ----- 2.683 0.624 0.152 RESID 447 (P): ----- -0.157 ----- 2.993 -1.081 ----- RESID 448 (K): 1.958 -0.051 ----- -0.050 2.029 -0.302 RESID 449 (F): 2.883 0.307 ----- -1.103 1.917 -0.114 RESID 450 (I): 4.214 0.109 ----- 0.109 1.928 0.556 RESID 451 (E): 3.256 -0.124 ----- 0.903 1.727 0.143 RESID 452 (E): 0.074 -0.066 ----- 0.874 1.204 0.057 RESID 453 (T): 0.614 -0.143 ----- 0.780 1.135 0.073 RESID 454 (E): 2.278 0.051 ----- 1.415 1.233 -0.277 RESID 455 (K): 0.952 -0.039 ----- 2.878 1.625 0.607 RESID 456 (K): -1.169 -0.062 ----- 1.226 1.325 -0.325 RESID 457 (R): 0.845 -0.015 ----- 1.133 1.436 0.436 RESID 458 (I): 0.678 -0.177 ----- 2.450 1.720 0.156 RESID 459 (I): 0.513 -0.114 ----- 2.231 1.129 -0.147 RESID 460 (E): -1.653 0.097 ----- 1.087 1.196 0.287 RESID 461 (A): -0.568 0.019 ----- 1.128 1.498 -0.294 RESID 462 (L): 0.395 -0.507 ----- 1.101 -0.870 0.178 RESID 463 (E): 2.129 0.343 ----- 1.840 1.149 0.616 RESID 464 (K): 0.812 0.074 ----- 1.521 1.485 0.310 RESID 465 (T): -0.451 0.136 ----- -0.300 1.495 -0.220 RESID 466 (G): 1.799 ----- ----- 4.108 ----- 0.244 RESID 467 (Y): -2.267 -0.876 ----- 1.974 -0.521 1.422 RESID 468 (V): 0.706 -0.034 ----- 2.738 -1.328 -0.339 RESID 469 (K): 2.872 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 0.533 ----- ----- RESID 471 (R): 1.874 0.191 ----- 0.348 1.688 -1.516 RESID 472 (A): 3.704 -0.237 ----- 1.677 0.434 0.172 RESID 473 (A): -3.057 -0.167 ----- 1.998 -0.721 0.518 RESID 474 (K): -1.971 0.158 ----- 0.951 1.175 -0.814 RESID 475 (L): -0.207 0.074 ----- 1.553 1.095 -0.597 RESID 476 (L): 0.799 -0.002 ----- 0.311 2.243 -0.247 RESID 477 (G): 5.424 ----- ----- 2.481 ----- -0.000 RESID 478 (Y): 1.335 0.371 ----- -0.067 2.185 -0.058 RESID 479 (T): -2.348 -0.007 ----- 2.376 ----- 0.251 RESID 480 (L): -2.038 -0.173 ----- 1.319 -0.063 0.039 RESID 481 (R): -0.627 0.083 ----- 0.332 1.558 0.570 RESID 482 (Q): 2.281 -0.099 ----- 0.952 1.771 -0.455 RESID 483 (L): -0.283 -0.007 ----- 0.520 0.495 -0.403 RESID 484 (D): 1.775 0.166 ----- 1.291 0.687 0.643 RESID 485 (Y): -0.014 0.115 ----- 0.300 0.861 -0.095 RESID 486 (R): 0.178 -0.472 ----- 0.937 1.135 -0.347 RESID 487 (I): 0.436 -0.170 ----- 3.429 2.279 0.334 RESID 488 (K): -0.005 0.085 ----- 1.301 1.130 -0.661 RESID 489 (K): 4.337 -0.177 ----- 2.140 1.898 0.734 RESID 490 (Y): -2.481 0.323 ----- -0.804 0.811 0.127 RESID 491 (G): 2.660 ----- ----- 2.551 ----- 0.374 RESID 492 (I): 2.517 -0.202 ----- 1.666 1.534 0.132 RESID 493 (E): 5.757 -0.320 ----- 1.007 0.725 0.284 RESID 494 (L): 10.516 0.097 ----- 1.498 -2.321 0.471 RESID 495 (K): 0.155 -0.108 ----- 0.518 3.429 -1.817 RESID 496 (K): 1.553 -0.017 ----- 1.947 -0.557 0.191 DATA CS_STAT_INFO N RMS: 2.760 ppm Count: 56 Average Difference: -1.232 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 59 Average Difference: -0.006 +/- 0.244 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: 1.656 ppm Count: 60 Average Difference: -1.304 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.461 ppm Count: 54 Average Difference: -1.053 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 55 Average Difference: -0.026 +/- 0.523 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.458 -0.002 RESID 430 (S): CA 59.810 59.810 58.646 1.164 RESID 430 (S): CB 65.000 65.000 63.859 1.141 RESID 431 (E): N 123.000 123.000 118.990 4.010 RESID 431 (E): HA 4.285 4.285 4.441 -0.156 RESID 431 (E): CA 57.560 57.560 56.420 1.140 RESID 431 (E): CB 31.560 31.560 29.928 1.631 RESID 431 (E): H 8.334 8.334 8.779 -0.445 RESID 432 (L): N 124.600 124.600 123.145 1.455 RESID 432 (L): HA 4.655 4.655 4.610 0.045 RESID 432 (L): CA 54.740 54.740 52.642 2.098 RESID 432 (L): CB 42.960 42.960 42.275 0.685 RESID 432 (L): H 8.203 8.203 7.544 0.659 RESID 433 (P): HA 4.392 4.392 4.296 0.096 RESID 433 (P): CA 64.730 64.730 65.172 -0.442 RESID 433 (P): CB 33.210 33.210 32.437 0.773 RESID 434 (E): N 120.800 120.800 116.612 4.188 RESID 434 (E): HA 4.123 4.123 4.440 -0.317 RESID 434 (E): CA 59.170 59.170 57.062 2.108 RESID 434 (E): CB 30.950 30.950 29.748 1.202 RESID 434 (E): H 8.605 8.605 8.214 0.391 RESID 435 (L): N 121.600 121.600 121.460 0.140 RESID 435 (L): CA 57.510 57.510 57.853 -0.344 RESID 435 (L): CB 43.290 43.290 41.631 1.659 RESID 435 (L): H 8.099 8.099 8.136 -0.037 RESID 436 (L): N 121.100 121.100 113.691 7.409 RESID 436 (L): CA 57.040 57.040 57.138 -0.098 RESID 436 (L): CB 43.210 43.210 41.269 1.941 RESID 436 (L): H 7.900 7.900 7.653 0.247 RESID 437 (R): N 120.900 120.900 117.900 3.000 RESID 437 (R): CA 58.020 58.020 58.222 -0.202 RESID 437 (R): CB 31.720 31.720 30.764 0.956 RESID 437 (R): H 7.966 7.966 7.881 0.085 RESID 444 (G): CA 46.440 46.440 45.910 0.530 RESID 445 (D): N 121.100 121.100 120.587 0.513 RESID 445 (D): HA 4.688 4.688 4.906 -0.218 RESID 445 (D): CA 55.450 55.450 53.455 1.995 RESID 445 (D): CB 42.980 42.980 41.085 1.895 RESID 445 (D): H 8.193 8.193 8.117 0.076 RESID 446 (L): N 124.200 124.200 121.650 2.550 RESID 446 (L): CA 55.260 55.260 52.342 2.918 RESID 446 (L): CB 42.680 42.680 43.028 -0.348 RESID 446 (L): H 8.269 8.269 7.510 0.759 RESID 447 (P): HA 4.390 4.390 4.639 -0.249 RESID 447 (P): CA 65.130 65.130 62.589 2.541 RESID 447 (P): CB 31.710 31.710 32.406 -0.696 RESID 448 (K): N 121.200 121.200 122.709 -1.509 RESID 448 (K): HA 4.224 4.224 4.371 -0.147 RESID 448 (K): CA 58.600 58.600 58.815 -0.215 RESID 448 (K): CB 33.850 33.850 32.136 1.714 RESID 448 (K): H 8.322 8.322 8.408 -0.086 RESID 449 (F): N 120.500 120.500 120.273 0.227 RESID 449 (F): HA 4.617 4.617 4.359 0.258 RESID 449 (F): CA 59.990 59.990 61.015 -1.025 RESID 449 (F): CB 40.270 40.270 38.248 2.022 RESID 449 (F): H 8.136 8.136 8.201 -0.065 RESID 450 (I): N 123.100 123.100 118.549 4.551 RESID 450 (I): HA 3.954 3.954 3.726 0.228 RESID 450 (I): CA 63.730 63.730 65.016 -1.286 RESID 450 (I): CB 39.190 39.190 37.492 1.698 RESID 450 (I): H 8.059 8.059 8.218 -0.159 RESID 451 (E): N 123.400 123.400 119.206 4.194 RESID 451 (E): HA 4.078 4.078 4.246 -0.168 RESID 451 (E): CA 60.230 60.230 58.985 1.245 RESID 451 (E): CB 30.800 30.800 29.054 1.746 RESID 451 (E): H 8.198 8.198 8.041 0.157 RESID 452 (E): N 120.100 120.100 120.524 -0.424 RESID 452 (E): HA 4.012 4.012 4.092 -0.080 RESID 452 (E): CA 60.020 60.020 59.071 0.949 RESID 452 (E): CB 30.840 30.840 29.652 1.188 RESID 452 (E): H 8.392 8.392 8.182 0.210 RESID 453 (T): N 115.700 115.700 115.183 0.517 RESID 453 (T): HA 3.940 3.940 4.061 -0.121 RESID 453 (T): CA 66.710 66.710 65.902 0.808 RESID 453 (T): CB 69.880 69.880 68.938 0.942 RESID 453 (T): H 7.888 7.888 8.316 -0.428 RESID 454 (E): N 124.200 124.200 121.664 2.536 RESID 454 (E): HA 4.132 4.132 3.947 0.185 RESID 454 (E): CA 60.460 60.460 59.607 0.853 RESID 454 (E): CB 30.620 30.620 29.638 0.982 RESID 454 (E): H 8.179 8.179 8.462 -0.283 RESID 455 (K): N 119.800 119.800 119.262 0.538 RESID 455 (K): HA 3.472 3.472 3.443 0.029 RESID 455 (K): CA 61.720 61.720 59.060 2.659 RESID 455 (K): CB 33.550 33.550 31.849 1.701 RESID 455 (K): H 7.968 7.968 7.369 0.599 RESID 456 (K): N 117.200 117.200 118.193 -0.993 RESID 456 (K): HA 3.912 3.912 3.958 -0.046 RESID 456 (K): CA 60.820 60.820 59.547 1.274 RESID 456 (K): CB 33.580 33.580 32.210 1.370 RESID 456 (K): H 7.573 7.573 7.888 -0.315 RESID 457 (R): N 120.200 120.200 119.595 0.605 RESID 457 (R): HA 4.070 4.070 4.099 -0.029 RESID 457 (R): CA 60.510 60.510 58.543 1.967 RESID 457 (R): CB 31.650 31.650 29.853 1.797 RESID 457 (R): H 7.951 7.951 7.459 0.492 RESID 458 (I): N 121.200 121.200 120.469 0.731 RESID 458 (I): HA 3.711 3.711 3.865 -0.154 RESID 458 (I): CA 66.830 66.830 64.065 2.765 RESID 458 (I): CB 39.040 39.040 37.083 1.957 RESID 458 (I): H 8.331 8.331 8.098 0.233 RESID 459 (I): N 121.200 121.200 120.637 0.563 RESID 459 (I): HA 3.525 3.525 3.610 -0.085 RESID 459 (I): CA 67.790 67.790 65.574 2.216 RESID 459 (I): CB 39.390 39.390 38.208 1.182 RESID 459 (I): H 8.247 8.247 8.291 -0.044 RESID 460 (E): N 118.800 118.800 120.667 -1.867 RESID 460 (E): HA 4.005 4.005 3.844 0.161 RESID 460 (E): CA 61.010 61.010 59.835 1.175 RESID 460 (E): CB 30.740 30.740 29.494 1.246 RESID 460 (E): H 8.270 8.270 7.905 0.365 RESID 461 (A): N 121.800 121.800 122.190 -0.390 RESID 461 (A): HA 4.048 4.048 4.038 0.010 RESID 461 (A): CA 56.180 56.180 55.007 1.173 RESID 461 (A): CB 19.800 19.800 18.289 1.511 RESID 461 (A): H 7.863 7.863 7.988 -0.125 RESID 462 (L): N 120.000 120.000 119.734 0.266 RESID 462 (L): HA 3.459 3.459 3.961 -0.502 RESID 462 (L): CA 59.000 59.000 57.891 1.109 RESID 462 (L): CB 41.010 41.010 41.890 -0.880 RESID 462 (L): H 8.389 8.389 8.117 0.272 RESID 463 (E): N 120.700 120.700 118.674 2.026 RESID 463 (E): HA 3.818 3.818 3.386 0.432 RESID 463 (E): CA 61.200 61.200 59.285 1.915 RESID 463 (E): CB 30.290 30.290 29.153 1.137 RESID 463 (E): H 8.758 8.758 8.157 0.601 RESID 464 (K): N 118.800 118.800 118.097 0.703 RESID 464 (K): HA 4.163 4.163 4.121 0.042 RESID 464 (K): CA 59.900 59.900 58.076 1.824 RESID 464 (K): CB 34.010 34.010 32.318 1.692 RESID 464 (K): H 8.168 8.168 7.886 0.282 RESID 465 (T): N 106.700 106.700 108.873 -2.173 RESID 465 (T): HA 4.493 4.493 4.422 0.071 RESID 465 (T): CA 61.850 61.850 61.732 0.118 RESID 465 (T): CB 71.080 71.080 69.562 1.518 RESID 465 (T): H 7.440 7.440 7.696 -0.256 RESID 466 (G): N 112.200 112.200 109.148 3.052 RESID 466 (G): CA 48.700 48.700 44.747 3.953 RESID 466 (G): H 7.665 7.665 7.517 0.148 RESID 467 (Y): N 112.200 112.200 114.008 -1.808 RESID 467 (Y): HA 3.168 3.168 4.048 -0.880 RESID 467 (Y): CA 61.450 61.450 59.530 1.920 RESID 467 (Y): CB 35.440 35.440 35.431 0.009 RESID 467 (Y): H 9.465 9.465 8.231 1.234 RESID 468 (V): N 119.100 119.100 118.907 0.193 RESID 468 (V): HA 4.228 4.228 4.265 -0.037 RESID 468 (V): CA 63.490 63.490 60.824 2.667 RESID 468 (V): CB 32.400 32.400 33.228 -0.828 RESID 468 (V): H 6.992 6.992 7.327 -0.335 RESID 469 (K): N 130.500 130.500 128.750 1.750 RESID 470 (S): CA 62.760 62.760 62.190 0.570 RESID 471 (R): N 122.000 122.000 121.510 0.490 RESID 471 (R): HA 4.234 4.234 4.127 0.107 RESID 471 (R): CA 59.580 59.580 59.056 0.525 RESID 471 (R): CB 31.750 31.750 29.763 1.987 RESID 471 (R): H 6.879 6.879 8.155 -1.276 RESID 472 (A): N 125.100 125.100 121.693 3.407 RESID 472 (A): HA 3.811 3.811 4.031 -0.220 RESID 472 (A): CA 56.650 56.650 55.077 1.573 RESID 472 (A): CB 18.610 18.610 18.223 0.387 RESID 472 (A): H 8.254 8.254 8.196 0.058 RESID 473 (A): N 118.900 118.900 121.657 -2.757 RESID 473 (A): HA 3.827 3.827 3.999 -0.172 RESID 473 (A): CA 57.350 57.350 55.280 2.070 RESID 473 (A): CB 17.900 17.900 18.537 -0.637 RESID 473 (A): H 8.804 8.804 8.417 0.387 RESID 474 (K): N 116.800 116.800 118.995 -2.195 RESID 474 (K): HA 4.166 4.166 4.016 0.150 RESID 474 (K): CA 59.880 59.880 58.975 0.905 RESID 474 (K): CB 33.380 33.380 32.222 1.158 RESID 474 (K): H 7.070 7.070 7.898 -0.828 RESID 475 (L): N 120.400 120.400 120.477 -0.077 RESID 475 (L): HA 4.079 4.079 4.052 0.027 RESID 475 (L): CA 58.980 58.980 57.333 1.647 RESID 475 (L): CB 43.390 43.390 42.460 0.930 RESID 475 (L): H 7.569 7.569 8.099 -0.530 RESID 476 (L): N 117.100 117.100 116.153 0.947 RESID 476 (L): HA 3.968 3.968 3.973 -0.005 RESID 476 (L): CA 56.300 56.300 55.720 0.580 RESID 476 (L): CB 44.840 44.840 42.376 2.464 RESID 476 (L): H 7.565 7.565 7.938 -0.373 RESID 477 (G): N 108.100 108.100 103.422 4.678 RESID 477 (G): CA 46.980 46.980 45.081 1.899 RESID 477 (G): H 7.797 7.797 7.606 0.191 RESID 478 (Y): N 119.700 119.700 118.447 1.253 RESID 478 (Y): HA 5.340 5.340 4.964 0.376 RESID 478 (Y): CA 54.850 54.850 54.876 -0.026 RESID 478 (Y): CB 42.680 42.680 40.424 2.256 RESID 478 (Y): H 8.081 8.081 7.986 0.095 RESID 479 (T): N 110.800 110.800 114.411 -3.611 RESID 479 (T): HA 4.528 4.528 4.589 -0.061 RESID 479 (T): CA 61.880 61.880 60.547 1.333 RESID 479 (T): H 8.516 8.516 8.279 0.237 RESID 480 (L): N 123.500 123.500 124.809 -1.309 RESID 480 (L): HA 3.916 3.916 4.121 -0.205 RESID 480 (L): CA 59.780 59.780 58.355 1.425 RESID 480 (L): CB 42.060 42.060 42.152 -0.092 RESID 480 (L): H 8.847 8.847 8.799 0.048 RESID 481 (R): N 118.200 118.200 118.669 -0.469 RESID 481 (R): HA 4.130 4.130 4.054 0.076 RESID 481 (R): CA 60.510 60.510 60.239 0.271 RESID 481 (R): CB 31.150 31.150 29.546 1.604 RESID 481 (R): H 8.280 8.280 7.718 0.562 RESID 482 (Q): N 120.100 120.100 118.222 1.878 RESID 482 (Q): HA 3.989 3.989 4.091 -0.102 RESID 482 (Q): CA 59.610 59.610 58.693 0.917 RESID 482 (Q): CB 29.800 29.800 28.000 1.800 RESID 482 (Q): H 7.773 7.773 8.191 -0.418 RESID 483 (L): N 121.000 121.000 121.075 -0.075 RESID 483 (L): HA 4.033 4.033 4.078 -0.045 RESID 483 (L): CA 59.510 59.510 58.276 1.234 RESID 483 (L): CB 42.500 42.500 41.865 0.635 RESID 483 (L): H 8.362 8.362 8.645 -0.283 RESID 484 (D): N 120.800 120.800 118.993 1.807 RESID 484 (D): HA 4.442 4.442 4.271 0.171 RESID 484 (D): CA 59.050 59.050 57.816 1.234 RESID 484 (D): CB 41.540 41.540 40.889 0.651 RESID 484 (D): H 8.776 8.776 8.136 0.640 RESID 485 (Y): N 119.900 119.900 120.029 -0.129 RESID 485 (Y): HA 4.222 4.222 4.128 0.094 RESID 485 (Y): CA 62.140 62.140 61.958 0.182 RESID 485 (Y): CB 39.280 39.280 38.434 0.847 RESID 485 (Y): H 8.033 8.033 8.153 -0.120 RESID 486 (R): N 119.500 119.500 118.886 0.614 RESID 486 (R): HA 3.448 3.448 4.030 -0.582 RESID 486 (R): CA 60.270 60.270 58.619 1.651 RESID 486 (R): CB 31.150 31.150 29.584 1.566 RESID 486 (R): H 7.625 7.625 8.019 -0.394 RESID 487 (I): N 121.100 121.100 120.557 0.543 RESID 487 (I): HA 3.641 3.641 3.832 -0.191 RESID 487 (I): CA 67.590 67.590 64.125 3.465 RESID 487 (I): CB 39.320 39.320 37.054 2.266 RESID 487 (I): H 8.779 8.779 8.427 0.352 RESID 488 (K): N 118.600 118.600 118.580 0.020 RESID 488 (K): HA 4.100 4.100 4.024 0.076 RESID 488 (K): CA 60.010 60.010 58.657 1.353 RESID 488 (K): CB 33.310 33.310 32.172 1.138 RESID 488 (K): H 7.396 7.396 8.060 -0.664 RESID 489 (K): N 122.200 122.200 117.956 4.244 RESID 489 (K): HA 3.731 3.731 3.921 -0.190 RESID 489 (K): CA 60.130 60.130 58.040 2.090 RESID 489 (K): CB 34.040 34.040 32.262 1.778 RESID 489 (K): H 8.209 8.209 7.664 0.545 RESID 490 (Y): N 113.900 113.900 116.563 -2.663 RESID 490 (Y): HA 4.852 4.852 4.543 0.309 RESID 490 (Y): CA 57.110 57.110 58.474 -1.364 RESID 490 (Y): CB 39.240 39.240 38.932 0.308 RESID 490 (Y): H 8.039 8.039 7.972 0.067 RESID 491 (G): N 110.900 110.900 108.313 2.587 RESID 491 (G): CA 48.390 48.390 45.929 2.461 RESID 491 (G): H 7.739 7.739 7.377 0.362 RESID 492 (I): N 121.300 121.300 117.560 3.740 RESID 492 (I): HA 3.863 3.863 4.097 -0.234 RESID 492 (I): CA 63.210 63.210 61.433 1.777 RESID 492 (I): CB 40.420 40.420 38.893 1.527 RESID 492 (I): H 7.974 7.974 7.679 0.295 RESID 493 (E): N 129.000 129.000 123.264 5.736 RESID 493 (E): HA 4.285 4.285 4.692 -0.407 RESID 493 (E): CA 56.560 56.560 55.630 0.930 RESID 493 (E): CB 31.860 31.860 31.590 0.270 RESID 493 (E): H 8.645 8.645 8.428 0.217 RESID 494 (L): N 125.600 125.600 115.482 10.118 RESID 494 (L): HA 4.492 4.492 4.890 -0.398 RESID 494 (L): CA 55.350 55.350 54.724 0.626 RESID 494 (L): CB 42.430 42.430 44.527 -2.097 RESID 494 (L): H 8.535 8.535 7.990 0.545 RESID 495 (K): N 123.100 123.100 123.476 -0.376 RESID 495 (K): HA 3.991 3.991 4.321 -0.330 RESID 495 (K): CA 56.850 56.850 55.725 1.125 RESID 495 (K): CB 34.550 34.550 31.784 2.766 RESID 495 (K): H 6.202 6.202 7.857 -1.655 RESID 496 (K): N 122.300 122.300 127.135 -4.835 RESID 496 (K): HA 4.228 4.228 4.443 -0.215 RESID 496 (K): CA 56.820 56.820 55.610 1.210 RESID 496 (K): CB 34.610 34.610 33.890 0.720 RESID 496 (K): H 7.926 7.926 8.106 -0.180 N HA C CA CB H RESID 431 (E): 4.010 -0.156 ----- 1.140 1.631 -0.445 RESID 432 (L): 1.455 0.045 ----- 2.098 0.685 0.659 RESID 433 (P): ----- 0.096 ----- -0.442 0.773 ----- RESID 434 (E): 4.188 -0.317 ----- 2.108 1.202 0.391 RESID 435 (L): 0.140 ----- ----- -0.344 1.659 -0.037 RESID 436 (L): 7.409 ----- ----- -0.098 1.941 0.247 RESID 437 (R): 3.000 ----- ----- -0.202 0.956 0.085 RESID 444 (G): ----- ----- ----- 0.530 ----- ----- RESID 445 (D): 0.513 -0.218 ----- 1.995 1.895 0.076 RESID 446 (L): 2.550 ----- ----- 2.918 -0.348 0.759 RESID 447 (P): ----- -0.249 ----- 2.541 -0.696 ----- RESID 448 (K): -1.509 -0.147 ----- -0.215 1.714 -0.086 RESID 449 (F): 0.227 0.258 ----- -1.025 2.022 -0.065 RESID 450 (I): 4.551 0.228 ----- -1.286 1.698 -0.159 RESID 451 (E): 4.194 -0.168 ----- 1.245 1.746 0.157 RESID 452 (E): -0.424 -0.080 ----- 0.949 1.188 0.210 RESID 453 (T): 0.517 -0.121 ----- 0.808 0.942 -0.428 RESID 454 (E): 2.536 0.185 ----- 0.853 0.982 -0.283 RESID 455 (K): 0.538 0.029 ----- 2.659 1.701 0.599 RESID 456 (K): -0.993 -0.046 ----- 1.274 1.370 -0.315 RESID 457 (R): 0.605 -0.029 ----- 1.967 1.797 0.492 RESID 458 (I): 0.731 -0.154 ----- 2.765 1.957 0.233 RESID 459 (I): 0.563 -0.085 ----- 2.216 1.182 -0.044 RESID 460 (E): -1.867 0.161 ----- 1.175 1.246 0.365 RESID 461 (A): -0.390 0.010 ----- 1.173 1.511 -0.125 RESID 462 (L): 0.266 -0.502 ----- 1.109 -0.880 0.272 RESID 463 (E): 2.026 0.432 ----- 1.915 1.137 0.601 RESID 464 (K): 0.703 0.042 ----- 1.824 1.692 0.282 RESID 465 (T): -2.173 0.071 ----- 0.118 1.518 -0.256 RESID 466 (G): 3.052 ----- ----- 3.953 ----- 0.148 RESID 467 (Y): -1.808 -0.880 ----- 1.920 0.009 1.234 RESID 468 (V): 0.193 -0.037 ----- 2.667 -0.828 -0.335 RESID 469 (K): 1.750 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 0.570 ----- ----- RESID 471 (R): 0.490 0.107 ----- 0.525 1.987 -1.276 RESID 472 (A): 3.407 -0.220 ----- 1.573 0.387 0.058 RESID 473 (A): -2.757 -0.172 ----- 2.070 -0.637 0.387 RESID 474 (K): -2.195 0.150 ----- 0.905 1.158 -0.828 RESID 475 (L): -0.077 0.027 ----- 1.647 0.930 -0.530 RESID 476 (L): 0.947 -0.005 ----- 0.580 2.464 -0.373 RESID 477 (G): 4.678 ----- ----- 1.899 ----- 0.191 RESID 478 (Y): 1.253 0.376 ----- -0.026 2.256 0.095 RESID 479 (T): -3.611 -0.061 ----- 1.333 ----- 0.237 RESID 480 (L): -1.309 -0.205 ----- 1.425 -0.092 0.048 RESID 481 (R): -0.469 0.076 ----- 0.271 1.604 0.562 RESID 482 (Q): 1.878 -0.102 ----- 0.917 1.800 -0.418 RESID 483 (L): -0.075 -0.045 ----- 1.234 0.635 -0.283 RESID 484 (D): 1.807 0.171 ----- 1.234 0.651 0.640 RESID 485 (Y): -0.129 0.094 ----- 0.182 0.847 -0.120 RESID 486 (R): 0.614 -0.582 ----- 1.651 1.566 -0.394 RESID 487 (I): 0.543 -0.191 ----- 3.465 2.266 0.352 RESID 488 (K): 0.020 0.076 ----- 1.353 1.138 -0.664 RESID 489 (K): 4.244 -0.190 ----- 2.090 1.778 0.545 RESID 490 (Y): -2.663 0.309 ----- -1.364 0.308 0.067 RESID 491 (G): 2.587 ----- ----- 2.461 ----- 0.362 RESID 492 (I): 3.740 -0.234 ----- 1.777 1.527 0.295 RESID 493 (E): 5.736 -0.407 ----- 0.930 0.270 0.217 RESID 494 (L): 10.118 -0.398 ----- 0.626 -2.097 0.545 RESID 495 (K): -0.376 -0.330 ----- 1.125 2.766 -1.655 RESID 496 (K): -4.835 -0.215 ----- 1.210 0.720 -0.180 DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 56 Average Difference: -1.074 +/- 2.684 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 59 Average Difference: 0.023 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.627 ppm Count: 60 Average Difference: -1.219 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 54 Average Difference: -1.088 +/- 0.949 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 55 Average Difference: -0.038 +/- 0.495 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.483 -0.027 RESID 430 (S): CA 59.810 59.810 57.928 1.882 RESID 430 (S): CB 65.000 65.000 63.934 1.066 RESID 431 (E): N 123.000 123.000 122.580 0.420 RESID 431 (E): HA 4.285 4.285 4.465 -0.180 RESID 431 (E): CA 57.560 57.560 55.604 1.956 RESID 431 (E): CB 31.560 31.560 30.797 0.763 RESID 431 (E): H 8.334 8.334 8.397 -0.063 RESID 432 (L): N 124.600 124.600 122.244 2.356 RESID 432 (L): HA 4.655 4.655 4.676 -0.021 RESID 432 (L): CA 54.740 54.740 53.546 1.194 RESID 432 (L): CB 42.960 42.960 41.056 1.904 RESID 432 (L): H 8.203 8.203 8.528 -0.325 RESID 433 (P): HA 4.392 4.392 4.620 -0.228 RESID 433 (P): CA 64.730 64.730 62.231 2.499 RESID 433 (P): CB 33.210 33.210 33.417 -0.207 RESID 434 (E): N 120.800 120.800 117.347 3.453 RESID 434 (E): HA 4.123 4.123 4.371 -0.248 RESID 434 (E): CA 59.170 59.170 57.895 1.275 RESID 434 (E): CB 30.950 30.950 30.621 0.329 RESID 434 (E): H 8.605 8.605 8.487 0.118 RESID 435 (L): N 121.600 121.600 121.691 -0.091 RESID 435 (L): CA 57.510 57.510 57.893 -0.383 RESID 435 (L): CB 43.290 43.290 40.415 2.875 RESID 435 (L): H 8.099 8.099 8.204 -0.105 RESID 436 (L): N 121.100 121.100 118.501 2.599 RESID 436 (L): CA 57.040 57.040 57.260 -0.220 RESID 436 (L): CB 43.210 43.210 40.364 2.846 RESID 436 (L): H 7.900 7.900 8.104 -0.204 RESID 437 (R): N 120.900 120.900 117.080 3.820 RESID 437 (R): CA 58.020 58.020 57.431 0.589 RESID 437 (R): CB 31.720 31.720 30.316 1.404 RESID 437 (R): H 7.966 7.966 8.036 -0.069 RESID 444 (G): CA 46.440 46.440 44.778 1.662 RESID 445 (D): N 121.100 121.100 120.054 1.046 RESID 445 (D): HA 4.688 4.688 4.776 -0.088 RESID 445 (D): CA 55.450 55.450 53.526 1.924 RESID 445 (D): CB 42.980 42.980 41.295 1.685 RESID 445 (D): H 8.193 8.193 8.325 -0.132 RESID 446 (L): N 124.200 124.200 123.287 0.913 RESID 446 (L): CA 55.260 55.260 53.777 1.483 RESID 446 (L): CB 42.680 42.680 42.151 0.529 RESID 446 (L): H 8.269 8.269 7.648 0.621 RESID 447 (P): HA 4.390 4.390 4.531 -0.141 RESID 447 (P): CA 65.130 65.130 62.878 2.252 RESID 447 (P): CB 31.710 31.710 32.456 -0.746 RESID 448 (K): N 121.200 121.200 125.598 -4.398 RESID 448 (K): HA 4.224 4.224 4.311 -0.087 RESID 448 (K): CA 58.600 58.600 58.444 0.156 RESID 448 (K): CB 33.850 33.850 32.273 1.577 RESID 448 (K): H 8.322 8.322 8.644 -0.322 RESID 449 (F): N 120.500 120.500 119.291 1.209 RESID 449 (F): HA 4.617 4.617 4.292 0.325 RESID 449 (F): CA 59.990 59.990 61.611 -1.621 RESID 449 (F): CB 40.270 40.270 38.438 1.831 RESID 449 (F): H 8.136 8.136 8.268 -0.132 RESID 450 (I): N 123.100 123.100 118.836 4.264 RESID 450 (I): HA 3.954 3.954 3.827 0.127 RESID 450 (I): CA 63.730 63.730 64.585 -0.855 RESID 450 (I): CB 39.190 39.190 37.571 1.619 RESID 450 (I): H 8.059 8.059 8.012 0.047 RESID 451 (E): N 123.400 123.400 120.144 3.256 RESID 451 (E): HA 4.078 4.078 4.206 -0.128 RESID 451 (E): CA 60.230 60.230 59.124 1.106 RESID 451 (E): CB 30.800 30.800 29.092 1.708 RESID 451 (E): H 8.198 8.198 8.001 0.197 RESID 452 (E): N 120.100 120.100 120.172 -0.072 RESID 452 (E): HA 4.012 4.012 4.102 -0.090 RESID 452 (E): CA 60.020 60.020 58.891 1.129 RESID 452 (E): CB 30.840 30.840 29.401 1.439 RESID 452 (E): H 8.392 8.392 8.310 0.082 RESID 453 (T): N 115.700 115.700 115.068 0.632 RESID 453 (T): HA 3.940 3.940 4.044 -0.104 RESID 453 (T): CA 66.710 66.710 66.004 0.706 RESID 453 (T): CB 69.880 69.880 68.756 1.124 RESID 453 (T): H 7.888 7.888 7.788 0.100 RESID 454 (E): N 124.200 124.200 121.731 2.469 RESID 454 (E): HA 4.132 4.132 4.079 0.053 RESID 454 (E): CA 60.460 60.460 58.966 1.494 RESID 454 (E): CB 30.620 30.620 29.316 1.304 RESID 454 (E): H 8.179 8.179 8.390 -0.211 RESID 455 (K): N 119.800 119.800 118.781 1.019 RESID 455 (K): HA 3.472 3.472 3.520 -0.048 RESID 455 (K): CA 61.720 61.720 58.866 2.854 RESID 455 (K): CB 33.550 33.550 31.978 1.572 RESID 455 (K): H 7.968 7.968 7.356 0.612 RESID 456 (K): N 117.200 117.200 118.483 -1.283 RESID 456 (K): HA 3.912 3.912 3.958 -0.046 RESID 456 (K): CA 60.820 60.820 59.591 1.229 RESID 456 (K): CB 33.580 33.580 32.237 1.343 RESID 456 (K): H 7.573 7.573 7.916 -0.343 RESID 457 (R): N 120.200 120.200 119.673 0.527 RESID 457 (R): HA 4.070 4.070 4.093 -0.023 RESID 457 (R): CA 60.510 60.510 58.709 1.801 RESID 457 (R): CB 31.650 31.650 29.855 1.795 RESID 457 (R): H 7.951 7.951 7.517 0.434 RESID 458 (I): N 121.200 121.200 120.589 0.611 RESID 458 (I): HA 3.711 3.711 3.865 -0.154 RESID 458 (I): CA 66.830 66.830 64.410 2.420 RESID 458 (I): CB 39.040 39.040 37.199 1.841 RESID 458 (I): H 8.331 8.331 8.159 0.172 RESID 459 (I): N 121.200 121.200 120.578 0.622 RESID 459 (I): HA 3.525 3.525 3.619 -0.094 RESID 459 (I): CA 67.790 67.790 65.554 2.236 RESID 459 (I): CB 39.390 39.390 38.230 1.160 RESID 459 (I): H 8.247 8.247 8.281 -0.034 RESID 460 (E): N 118.800 118.800 120.428 -1.628 RESID 460 (E): HA 4.005 4.005 3.886 0.119 RESID 460 (E): CA 61.010 61.010 59.964 1.046 RESID 460 (E): CB 30.740 30.740 29.511 1.229 RESID 460 (E): H 8.270 8.270 8.072 0.198 RESID 461 (A): N 121.800 121.800 122.285 -0.485 RESID 461 (A): HA 4.048 4.048 4.027 0.021 RESID 461 (A): CA 56.180 56.180 55.037 1.143 RESID 461 (A): CB 19.800 19.800 18.295 1.505 RESID 461 (A): H 7.863 7.863 8.115 -0.252 RESID 462 (L): N 120.000 120.000 119.679 0.321 RESID 462 (L): HA 3.459 3.459 3.938 -0.479 RESID 462 (L): CA 59.000 59.000 57.919 1.081 RESID 462 (L): CB 41.010 41.010 41.864 -0.854 RESID 462 (L): H 8.389 8.389 8.154 0.235 RESID 463 (E): N 120.700 120.700 118.810 1.890 RESID 463 (E): HA 3.818 3.818 3.448 0.370 RESID 463 (E): CA 61.200 61.200 59.360 1.840 RESID 463 (E): CB 30.290 30.290 29.180 1.110 RESID 463 (E): H 8.758 8.758 8.162 0.596 RESID 464 (K): N 118.800 118.800 117.621 1.179 RESID 464 (K): HA 4.163 4.163 4.108 0.055 RESID 464 (K): CA 59.900 59.900 58.173 1.726 RESID 464 (K): CB 34.010 34.010 32.297 1.713 RESID 464 (K): H 8.168 8.168 7.873 0.295 RESID 465 (T): N 106.700 106.700 107.773 -1.073 RESID 465 (T): HA 4.493 4.493 4.375 0.118 RESID 465 (T): CA 61.850 61.850 62.493 -0.643 RESID 465 (T): CB 71.080 71.080 70.222 0.857 RESID 465 (T): H 7.440 7.440 7.835 -0.395 RESID 466 (G): N 112.200 112.200 110.483 1.717 RESID 466 (G): CA 48.700 48.700 44.835 3.865 RESID 466 (G): H 7.665 7.665 7.460 0.205 RESID 467 (Y): N 112.200 112.200 113.427 -1.227 RESID 467 (Y): HA 3.168 3.168 4.037 -0.869 RESID 467 (Y): CA 61.450 61.450 59.123 2.326 RESID 467 (Y): CB 35.440 35.440 36.095 -0.655 RESID 467 (Y): H 9.465 9.465 8.051 1.414 RESID 468 (V): N 119.100 119.100 118.730 0.370 RESID 468 (V): HA 4.228 4.228 4.210 0.018 RESID 468 (V): CA 63.490 63.490 59.516 3.974 RESID 468 (V): CB 32.400 32.400 33.102 -0.702 RESID 468 (V): H 6.992 6.992 7.314 -0.322 RESID 469 (K): N 130.500 130.500 127.756 2.744 RESID 470 (S): CA 62.760 62.760 62.599 0.161 RESID 471 (R): N 122.000 122.000 120.863 1.137 RESID 471 (R): HA 4.234 4.234 4.027 0.207 RESID 471 (R): CA 59.580 59.580 59.289 0.291 RESID 471 (R): CB 31.750 31.750 29.923 1.827 RESID 471 (R): H 6.879 6.879 8.293 -1.414 RESID 472 (A): N 125.100 125.100 121.383 3.717 RESID 472 (A): HA 3.811 3.811 4.036 -0.225 RESID 472 (A): CA 56.650 56.650 54.979 1.671 RESID 472 (A): CB 18.610 18.610 18.174 0.436 RESID 472 (A): H 8.254 8.254 8.123 0.131 RESID 473 (A): N 118.900 118.900 121.863 -2.963 RESID 473 (A): HA 3.827 3.827 4.004 -0.177 RESID 473 (A): CA 57.350 57.350 55.297 2.053 RESID 473 (A): CB 17.900 17.900 18.560 -0.660 RESID 473 (A): H 8.804 8.804 8.252 0.552 RESID 474 (K): N 116.800 116.800 119.287 -2.487 RESID 474 (K): HA 4.166 4.166 4.032 0.134 RESID 474 (K): CA 59.880 59.880 58.990 0.890 RESID 474 (K): CB 33.380 33.380 32.226 1.154 RESID 474 (K): H 7.070 7.070 7.935 -0.865 RESID 475 (L): N 120.400 120.400 120.377 0.023 RESID 475 (L): HA 4.079 4.079 4.041 0.038 RESID 475 (L): CA 58.980 58.980 57.281 1.699 RESID 475 (L): CB 43.390 43.390 42.346 1.044 RESID 475 (L): H 7.569 7.569 8.136 -0.567 RESID 476 (L): N 117.100 117.100 116.428 0.672 RESID 476 (L): HA 3.968 3.968 3.942 0.026 RESID 476 (L): CA 56.300 56.300 56.201 0.099 RESID 476 (L): CB 44.840 44.840 42.652 2.188 RESID 476 (L): H 7.565 7.565 7.848 -0.283 RESID 477 (G): N 108.100 108.100 102.029 6.071 RESID 477 (G): CA 46.980 46.980 44.461 2.519 RESID 477 (G): H 7.797 7.797 7.782 0.015 RESID 478 (Y): N 119.700 119.700 118.192 1.508 RESID 478 (Y): HA 5.340 5.340 4.981 0.359 RESID 478 (Y): CA 54.850 54.850 54.698 0.152 RESID 478 (Y): CB 42.680 42.680 40.095 2.585 RESID 478 (Y): H 8.081 8.081 8.090 -0.009 RESID 479 (T): N 110.800 110.800 114.883 -4.083 RESID 479 (T): HA 4.528 4.528 4.586 -0.058 RESID 479 (T): CA 61.880 61.880 60.971 0.909 RESID 479 (T): H 8.516 8.516 8.385 0.131 RESID 480 (L): N 123.500 123.500 125.585 -2.085 RESID 480 (L): HA 3.916 3.916 4.114 -0.198 RESID 480 (L): CA 59.780 59.780 58.566 1.214 RESID 480 (L): CB 42.060 42.060 42.043 0.017 RESID 480 (L): H 8.847 8.847 8.784 0.063 RESID 481 (R): N 118.200 118.200 119.005 -0.805 RESID 481 (R): HA 4.130 4.130 3.992 0.138 RESID 481 (R): CA 60.510 60.510 60.202 0.308 RESID 481 (R): CB 31.150 31.150 29.599 1.551 RESID 481 (R): H 8.280 8.280 7.799 0.481 RESID 482 (Q): N 120.100 120.100 117.834 2.266 RESID 482 (Q): HA 3.989 3.989 4.091 -0.102 RESID 482 (Q): CA 59.610 59.610 58.681 0.929 RESID 482 (Q): CB 29.800 29.800 28.026 1.774 RESID 482 (Q): H 7.773 7.773 8.234 -0.461 RESID 483 (L): N 121.000 121.000 121.285 -0.285 RESID 483 (L): HA 4.033 4.033 4.037 -0.004 RESID 483 (L): CA 59.510 59.510 59.080 0.430 RESID 483 (L): CB 42.500 42.500 41.944 0.556 RESID 483 (L): H 8.362 8.362 8.755 -0.393 RESID 484 (D): N 120.800 120.800 119.086 1.714 RESID 484 (D): HA 4.442 4.442 4.299 0.143 RESID 484 (D): CA 59.050 59.050 57.340 1.710 RESID 484 (D): CB 41.540 41.540 40.726 0.814 RESID 484 (D): H 8.776 8.776 8.137 0.639 RESID 485 (Y): N 119.900 119.900 120.093 -0.193 RESID 485 (Y): HA 4.222 4.222 4.102 0.120 RESID 485 (Y): CA 62.140 62.140 61.961 0.179 RESID 485 (Y): CB 39.280 39.280 38.450 0.830 RESID 485 (Y): H 8.033 8.033 8.134 -0.101 RESID 486 (R): N 119.500 119.500 119.323 0.177 RESID 486 (R): HA 3.448 3.448 3.962 -0.514 RESID 486 (R): CA 60.270 60.270 59.342 0.929 RESID 486 (R): CB 31.150 31.150 29.981 1.169 RESID 486 (R): H 7.625 7.625 7.995 -0.370 RESID 487 (I): N 121.100 121.100 120.641 0.459 RESID 487 (I): HA 3.641 3.641 3.808 -0.167 RESID 487 (I): CA 67.590 67.590 64.167 3.423 RESID 487 (I): CB 39.320 39.320 37.039 2.281 RESID 487 (I): H 8.779 8.779 8.404 0.375 RESID 488 (K): N 118.600 118.600 118.591 0.009 RESID 488 (K): HA 4.100 4.100 4.020 0.080 RESID 488 (K): CA 60.010 60.010 58.698 1.312 RESID 488 (K): CB 33.310 33.310 32.181 1.129 RESID 488 (K): H 7.396 7.396 8.058 -0.662 RESID 489 (K): N 122.200 122.200 117.891 4.309 RESID 489 (K): HA 3.731 3.731 3.911 -0.180 RESID 489 (K): CA 60.130 60.130 58.000 2.130 RESID 489 (K): CB 34.040 34.040 32.163 1.877 RESID 489 (K): H 8.209 8.209 7.526 0.683 RESID 490 (Y): N 113.900 113.900 116.444 -2.544 RESID 490 (Y): HA 4.852 4.852 4.532 0.320 RESID 490 (Y): CA 57.110 57.110 57.956 -0.846 RESID 490 (Y): CB 39.240 39.240 38.458 0.782 RESID 490 (Y): H 8.039 8.039 7.939 0.100 RESID 491 (G): N 110.900 110.900 108.786 2.114 RESID 491 (G): CA 48.390 48.390 45.934 2.456 RESID 491 (G): H 7.739 7.739 7.363 0.376 RESID 492 (I): N 121.300 121.300 117.503 3.797 RESID 492 (I): HA 3.863 3.863 4.028 -0.165 RESID 492 (I): CA 63.210 63.210 61.545 1.665 RESID 492 (I): CB 40.420 40.420 39.044 1.376 RESID 492 (I): H 7.974 7.974 7.763 0.211 RESID 493 (E): N 129.000 129.000 122.930 6.070 RESID 493 (E): HA 4.285 4.285 4.604 -0.319 RESID 493 (E): CA 56.560 56.560 55.800 0.760 RESID 493 (E): CB 31.860 31.860 31.116 0.744 RESID 493 (E): H 8.645 8.645 8.391 0.254 RESID 494 (L): N 125.600 125.600 116.119 9.481 RESID 494 (L): HA 4.492 4.492 4.545 -0.052 RESID 494 (L): CA 55.350 55.350 54.276 1.074 RESID 494 (L): CB 42.430 42.430 43.708 -1.278 RESID 494 (L): H 8.535 8.535 8.147 0.388 RESID 495 (K): N 123.100 123.100 120.526 2.574 RESID 495 (K): HA 3.991 3.991 3.835 0.156 RESID 495 (K): CA 56.850 56.850 58.084 -1.234 RESID 495 (K): CB 34.550 34.550 32.427 2.123 RESID 495 (K): H 6.202 6.202 7.869 -1.667 RESID 496 (K): N 122.300 122.300 117.430 4.870 RESID 496 (K): HA 4.228 4.228 4.065 0.163 RESID 496 (K): CA 56.820 56.820 56.831 -0.011 RESID 496 (K): CB 34.610 34.610 32.829 1.781 RESID 496 (K): H 7.926 7.926 7.778 0.148 N HA C CA CB H RESID 431 (E): 0.420 -0.180 ----- 1.956 0.763 -0.063 RESID 432 (L): 2.356 -0.021 ----- 1.194 1.904 -0.325 RESID 433 (P): ----- -0.228 ----- 2.499 -0.207 ----- RESID 434 (E): 3.453 -0.248 ----- 1.275 0.329 0.118 RESID 435 (L): -0.091 ----- ----- -0.383 2.875 -0.105 RESID 436 (L): 2.599 ----- ----- -0.220 2.846 -0.204 RESID 437 (R): 3.820 ----- ----- 0.589 1.404 -0.069 RESID 444 (G): ----- ----- ----- 1.662 ----- ----- RESID 445 (D): 1.046 -0.088 ----- 1.924 1.685 -0.132 RESID 446 (L): 0.913 ----- ----- 1.483 0.529 0.621 RESID 447 (P): ----- -0.141 ----- 2.252 -0.746 ----- RESID 448 (K): -4.398 -0.087 ----- 0.156 1.577 -0.322 RESID 449 (F): 1.209 0.325 ----- -1.621 1.831 -0.132 RESID 450 (I): 4.264 0.127 ----- -0.855 1.619 0.047 RESID 451 (E): 3.256 -0.128 ----- 1.106 1.708 0.197 RESID 452 (E): -0.072 -0.090 ----- 1.129 1.439 0.082 RESID 453 (T): 0.632 -0.104 ----- 0.706 1.124 0.100 RESID 454 (E): 2.469 0.053 ----- 1.494 1.304 -0.211 RESID 455 (K): 1.019 -0.048 ----- 2.854 1.572 0.612 RESID 456 (K): -1.283 -0.046 ----- 1.229 1.343 -0.343 RESID 457 (R): 0.527 -0.023 ----- 1.801 1.795 0.434 RESID 458 (I): 0.611 -0.154 ----- 2.420 1.841 0.172 RESID 459 (I): 0.622 -0.094 ----- 2.236 1.160 -0.034 RESID 460 (E): -1.628 0.119 ----- 1.046 1.229 0.198 RESID 461 (A): -0.485 0.021 ----- 1.143 1.505 -0.252 RESID 462 (L): 0.321 -0.479 ----- 1.081 -0.854 0.235 RESID 463 (E): 1.890 0.370 ----- 1.840 1.110 0.596 RESID 464 (K): 1.179 0.055 ----- 1.726 1.713 0.295 RESID 465 (T): -1.073 0.118 ----- -0.643 0.857 -0.395 RESID 466 (G): 1.717 ----- ----- 3.865 ----- 0.205 RESID 467 (Y): -1.227 -0.869 ----- 2.326 -0.655 1.414 RESID 468 (V): 0.370 0.018 ----- 3.974 -0.702 -0.322 RESID 469 (K): 2.744 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 0.161 ----- ----- RESID 471 (R): 1.137 0.207 ----- 0.291 1.827 -1.414 RESID 472 (A): 3.717 -0.225 ----- 1.671 0.436 0.131 RESID 473 (A): -2.963 -0.177 ----- 2.053 -0.660 0.552 RESID 474 (K): -2.487 0.134 ----- 0.890 1.154 -0.865 RESID 475 (L): 0.023 0.038 ----- 1.699 1.044 -0.567 RESID 476 (L): 0.672 0.026 ----- 0.099 2.188 -0.283 RESID 477 (G): 6.071 ----- ----- 2.519 ----- 0.015 RESID 478 (Y): 1.508 0.359 ----- 0.152 2.585 -0.009 RESID 479 (T): -4.083 -0.058 ----- 0.909 ----- 0.131 RESID 480 (L): -2.085 -0.198 ----- 1.214 0.017 0.063 RESID 481 (R): -0.805 0.138 ----- 0.308 1.551 0.481 RESID 482 (Q): 2.266 -0.102 ----- 0.929 1.774 -0.461 RESID 483 (L): -0.285 -0.004 ----- 0.430 0.556 -0.393 RESID 484 (D): 1.714 0.143 ----- 1.710 0.814 0.639 RESID 485 (Y): -0.193 0.120 ----- 0.179 0.830 -0.101 RESID 486 (R): 0.177 -0.514 ----- 0.929 1.169 -0.370 RESID 487 (I): 0.459 -0.167 ----- 3.423 2.281 0.375 RESID 488 (K): 0.009 0.080 ----- 1.312 1.129 -0.662 RESID 489 (K): 4.309 -0.180 ----- 2.130 1.877 0.683 RESID 490 (Y): -2.544 0.320 ----- -0.846 0.782 0.100 RESID 491 (G): 2.114 ----- ----- 2.456 ----- 0.376 RESID 492 (I): 3.797 -0.165 ----- 1.665 1.376 0.211 RESID 493 (E): 6.070 -0.319 ----- 0.760 0.744 0.254 RESID 494 (L): 9.481 -0.052 ----- 1.074 -1.278 0.388 RESID 495 (K): 2.574 0.156 ----- -1.234 2.123 -1.667 RESID 496 (K): 4.870 0.163 ----- -0.011 1.781 0.148 DATA CS_STAT_INFO N RMS: 2.747 ppm Count: 56 Average Difference: -1.120 +/- 2.532 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 59 Average Difference: -0.008 +/- 0.245 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: 1.658 ppm Count: 60 Average Difference: -1.200 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.461 ppm Count: 54 Average Difference: -1.131 +/- 0.934 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 55 Average Difference: -0.003 +/- 0.497 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.665 -0.209 RESID 430 (S): CA 59.810 59.810 58.195 1.615 RESID 430 (S): CB 65.000 65.000 63.681 1.319 RESID 431 (E): N 123.000 123.000 123.563 -0.563 RESID 431 (E): HA 4.285 4.285 4.528 -0.243 RESID 431 (E): CA 57.560 57.560 55.965 1.595 RESID 431 (E): CB 31.560 31.560 30.312 1.248 RESID 431 (E): H 8.334 8.334 8.559 -0.225 RESID 432 (L): N 124.600 124.600 125.098 -0.498 RESID 432 (L): HA 4.655 4.655 4.567 0.088 RESID 432 (L): CA 54.740 54.740 52.849 1.891 RESID 432 (L): CB 42.960 42.960 42.102 0.858 RESID 432 (L): H 8.203 8.203 8.444 -0.241 RESID 433 (P): HA 4.392 4.392 4.311 0.081 RESID 433 (P): CA 64.730 64.730 64.854 -0.124 RESID 433 (P): CB 33.210 33.210 32.095 1.115 RESID 434 (E): N 120.800 120.800 118.118 2.682 RESID 434 (E): HA 4.123 4.123 4.522 -0.399 RESID 434 (E): CA 59.170 59.170 55.558 3.612 RESID 434 (E): CB 30.950 30.950 28.622 2.328 RESID 434 (E): H 8.605 8.605 8.527 0.077 RESID 435 (L): N 121.600 121.600 122.181 -0.581 RESID 435 (L): CA 57.510 57.510 57.459 0.051 RESID 435 (L): CB 43.290 43.290 42.168 1.122 RESID 435 (L): H 8.099 8.099 7.513 0.586 RESID 436 (L): N 121.100 121.100 117.635 3.465 RESID 436 (L): CA 57.040 57.040 57.827 -0.787 RESID 436 (L): CB 43.210 43.210 41.633 1.577 RESID 436 (L): H 7.900 7.900 8.031 -0.131 RESID 437 (R): N 120.900 120.900 117.324 3.576 RESID 437 (R): CA 58.020 58.020 58.230 -0.210 RESID 437 (R): CB 31.720 31.720 30.204 1.516 RESID 437 (R): H 7.966 7.966 8.160 -0.194 RESID 444 (G): CA 46.440 46.440 45.267 1.173 RESID 445 (D): N 121.100 121.100 120.983 0.117 RESID 445 (D): HA 4.688 4.688 4.738 -0.050 RESID 445 (D): CA 55.450 55.450 54.947 0.503 RESID 445 (D): CB 42.980 42.980 41.463 1.517 RESID 445 (D): H 8.193 8.193 8.346 -0.153 RESID 446 (L): N 124.200 124.200 117.159 7.041 RESID 446 (L): CA 55.260 55.260 52.138 3.122 RESID 446 (L): CB 42.680 42.680 42.196 0.484 RESID 446 (L): H 8.269 8.269 7.608 0.661 RESID 447 (P): HA 4.390 4.390 4.451 -0.061 RESID 447 (P): CA 65.130 65.130 62.802 2.328 RESID 447 (P): CB 31.710 31.710 30.588 1.122 RESID 448 (K): N 121.200 121.200 123.921 -2.721 RESID 448 (K): HA 4.224 4.224 4.111 0.113 RESID 448 (K): CA 58.600 58.600 58.636 -0.036 RESID 448 (K): CB 33.850 33.850 33.187 0.663 RESID 448 (K): H 8.322 8.322 8.179 0.143 RESID 449 (F): N 120.500 120.500 117.571 2.929 RESID 449 (F): HA 4.617 4.617 4.221 0.396 RESID 449 (F): CA 59.990 59.990 60.410 -0.420 RESID 449 (F): CB 40.270 40.270 37.211 3.059 RESID 449 (F): H 8.136 8.136 8.546 -0.410 RESID 450 (I): N 123.100 123.100 120.100 3.000 RESID 450 (I): HA 3.954 3.954 3.499 0.455 RESID 450 (I): CA 63.730 63.730 64.051 -0.321 RESID 450 (I): CB 39.190 39.190 36.287 2.903 RESID 450 (I): H 8.059 8.059 7.107 0.952 RESID 451 (E): N 123.400 123.400 119.117 4.283 RESID 451 (E): HA 4.078 4.078 4.132 -0.054 RESID 451 (E): CA 60.230 60.230 58.888 1.342 RESID 451 (E): CB 30.800 30.800 28.972 1.828 RESID 451 (E): H 8.198 8.198 7.823 0.375 RESID 452 (E): N 120.100 120.100 119.996 0.104 RESID 452 (E): HA 4.012 4.012 4.125 -0.113 RESID 452 (E): CA 60.020 60.020 58.978 1.042 RESID 452 (E): CB 30.840 30.840 29.596 1.244 RESID 452 (E): H 8.392 8.392 8.172 0.220 RESID 453 (T): N 115.700 115.700 115.160 0.540 RESID 453 (T): HA 3.940 3.940 4.065 -0.125 RESID 453 (T): CA 66.710 66.710 65.839 0.871 RESID 453 (T): CB 69.880 69.880 68.967 0.913 RESID 453 (T): H 7.888 7.888 8.216 -0.328 RESID 454 (E): N 124.200 124.200 121.626 2.574 RESID 454 (E): HA 4.132 4.132 3.967 0.165 RESID 454 (E): CA 60.460 60.460 59.643 0.817 RESID 454 (E): CB 30.620 30.620 29.609 1.011 RESID 454 (E): H 8.179 8.179 8.313 -0.134 RESID 455 (K): N 119.800 119.800 118.917 0.883 RESID 455 (K): HA 3.472 3.472 3.530 -0.058 RESID 455 (K): CA 61.720 61.720 58.856 2.864 RESID 455 (K): CB 33.550 33.550 31.958 1.592 RESID 455 (K): H 7.968 7.968 7.412 0.556 RESID 456 (K): N 117.200 117.200 118.481 -1.281 RESID 456 (K): HA 3.912 3.912 3.950 -0.038 RESID 456 (K): CA 60.820 60.820 59.607 1.213 RESID 456 (K): CB 33.580 33.580 32.239 1.341 RESID 456 (K): H 7.573 7.573 7.888 -0.315 RESID 457 (R): N 120.200 120.200 119.125 1.075 RESID 457 (R): HA 4.070 4.070 4.111 -0.041 RESID 457 (R): CA 60.510 60.510 58.568 1.942 RESID 457 (R): CB 31.650 31.650 29.878 1.772 RESID 457 (R): H 7.951 7.951 7.497 0.454 RESID 458 (I): N 121.200 121.200 120.622 0.578 RESID 458 (I): HA 3.711 3.711 3.865 -0.154 RESID 458 (I): CA 66.830 66.830 64.379 2.451 RESID 458 (I): CB 39.040 39.040 37.178 1.863 RESID 458 (I): H 8.331 8.331 8.135 0.196 RESID 459 (I): N 121.200 121.200 120.534 0.666 RESID 459 (I): HA 3.525 3.525 3.606 -0.081 RESID 459 (I): CA 67.790 67.790 65.611 2.179 RESID 459 (I): CB 39.390 39.390 38.216 1.174 RESID 459 (I): H 8.247 8.247 8.328 -0.081 RESID 460 (E): N 118.800 118.800 120.401 -1.601 RESID 460 (E): HA 4.005 4.005 3.889 0.116 RESID 460 (E): CA 61.010 61.010 59.962 1.048 RESID 460 (E): CB 30.740 30.740 29.513 1.227 RESID 460 (E): H 8.270 8.270 7.961 0.309 RESID 461 (A): N 121.800 121.800 122.267 -0.467 RESID 461 (A): HA 4.048 4.048 4.033 0.015 RESID 461 (A): CA 56.180 56.180 55.031 1.149 RESID 461 (A): CB 19.800 19.800 18.298 1.502 RESID 461 (A): H 7.863 7.863 8.147 -0.284 RESID 462 (L): N 120.000 120.000 119.747 0.253 RESID 462 (L): HA 3.459 3.459 3.968 -0.509 RESID 462 (L): CA 59.000 59.000 57.964 1.036 RESID 462 (L): CB 41.010 41.010 41.921 -0.911 RESID 462 (L): H 8.389 8.389 8.167 0.222 RESID 463 (E): N 120.700 120.700 118.664 2.036 RESID 463 (E): HA 3.818 3.818 3.444 0.374 RESID 463 (E): CA 61.200 61.200 59.410 1.790 RESID 463 (E): CB 30.290 30.290 29.156 1.134 RESID 463 (E): H 8.758 8.758 8.141 0.617 RESID 464 (K): N 118.800 118.800 117.999 0.801 RESID 464 (K): HA 4.163 4.163 4.079 0.084 RESID 464 (K): CA 59.900 59.900 58.449 1.451 RESID 464 (K): CB 34.010 34.010 32.523 1.488 RESID 464 (K): H 8.168 8.168 7.907 0.261 RESID 465 (T): N 106.700 106.700 107.296 -0.596 RESID 465 (T): HA 4.493 4.493 4.386 0.107 RESID 465 (T): CA 61.850 61.850 62.050 -0.200 RESID 465 (T): CB 71.080 71.080 69.629 1.452 RESID 465 (T): H 7.440 7.440 7.781 -0.341 RESID 466 (G): N 112.200 112.200 109.925 2.275 RESID 466 (G): CA 48.700 48.700 44.910 3.789 RESID 466 (G): H 7.665 7.665 7.431 0.234 RESID 467 (Y): N 112.200 112.200 113.519 -1.319 RESID 467 (Y): HA 3.168 3.168 4.086 -0.918 RESID 467 (Y): CA 61.450 61.450 59.331 2.119 RESID 467 (Y): CB 35.440 35.440 36.246 -0.806 RESID 467 (Y): H 9.465 9.465 8.080 1.385 RESID 468 (V): N 119.100 119.100 118.499 0.601 RESID 468 (V): HA 4.228 4.228 4.287 -0.059 RESID 468 (V): CA 63.490 63.490 60.531 2.959 RESID 468 (V): CB 32.400 32.400 34.265 -1.865 RESID 468 (V): H 6.992 6.992 7.338 -0.346 RESID 469 (K): N 130.500 130.500 126.907 3.593 RESID 470 (S): CA 62.760 62.760 62.456 0.304 RESID 471 (R): N 122.000 122.000 120.827 1.173 RESID 471 (R): HA 4.234 4.234 4.058 0.176 RESID 471 (R): CA 59.580 59.580 59.059 0.521 RESID 471 (R): CB 31.750 31.750 30.022 1.728 RESID 471 (R): H 6.879 6.879 8.356 -1.477 RESID 472 (A): N 125.100 125.100 121.386 3.714 RESID 472 (A): HA 3.811 3.811 4.055 -0.244 RESID 472 (A): CA 56.650 56.650 54.953 1.697 RESID 472 (A): CB 18.610 18.610 18.177 0.433 RESID 472 (A): H 8.254 8.254 8.078 0.176 RESID 473 (A): N 118.900 118.900 121.944 -3.044 RESID 473 (A): HA 3.827 3.827 3.998 -0.171 RESID 473 (A): CA 57.350 57.350 55.344 2.006 RESID 473 (A): CB 17.900 17.900 18.637 -0.737 RESID 473 (A): H 8.804 8.804 8.285 0.519 RESID 474 (K): N 116.800 116.800 118.755 -1.955 RESID 474 (K): HA 4.166 4.166 4.019 0.147 RESID 474 (K): CA 59.880 59.880 58.921 0.959 RESID 474 (K): CB 33.380 33.380 32.219 1.161 RESID 474 (K): H 7.070 7.070 7.886 -0.816 RESID 475 (L): N 120.400 120.400 120.589 -0.189 RESID 475 (L): HA 4.079 4.079 4.012 0.067 RESID 475 (L): CA 58.980 58.980 57.400 1.580 RESID 475 (L): CB 43.390 43.390 42.300 1.090 RESID 475 (L): H 7.569 7.569 8.177 -0.608 RESID 476 (L): N 117.100 117.100 117.597 -0.497 RESID 476 (L): HA 3.968 3.968 4.009 -0.041 RESID 476 (L): CA 56.300 56.300 56.041 0.259 RESID 476 (L): CB 44.840 44.840 42.496 2.344 RESID 476 (L): H 7.565 7.565 7.902 -0.337 RESID 477 (G): N 108.100 108.100 102.368 5.732 RESID 477 (G): CA 46.980 46.980 44.439 2.541 RESID 477 (G): H 7.797 7.797 7.895 -0.098 RESID 478 (Y): N 119.700 119.700 118.472 1.228 RESID 478 (Y): HA 5.340 5.340 4.997 0.343 RESID 478 (Y): CA 54.850 54.850 54.950 -0.100 RESID 478 (Y): CB 42.680 42.680 40.586 2.094 RESID 478 (Y): H 8.081 8.081 8.163 -0.082 RESID 479 (T): N 110.800 110.800 114.546 -3.746 RESID 479 (T): HA 4.528 4.528 4.569 -0.041 RESID 479 (T): CA 61.880 61.880 60.551 1.329 RESID 479 (T): H 8.516 8.516 8.276 0.240 RESID 480 (L): N 123.500 123.500 125.015 -1.515 RESID 480 (L): HA 3.916 3.916 4.186 -0.270 RESID 480 (L): CA 59.780 59.780 57.623 2.158 RESID 480 (L): CB 42.060 42.060 41.928 0.132 RESID 480 (L): H 8.847 8.847 8.833 0.014 RESID 481 (R): N 118.200 118.200 118.789 -0.589 RESID 481 (R): HA 4.130 4.130 4.040 0.090 RESID 481 (R): CA 60.510 60.510 60.209 0.301 RESID 481 (R): CB 31.150 31.150 29.705 1.445 RESID 481 (R): H 8.280 8.280 7.692 0.588 RESID 482 (Q): N 120.100 120.100 117.865 2.235 RESID 482 (Q): HA 3.989 3.989 4.085 -0.096 RESID 482 (Q): CA 59.610 59.610 58.643 0.967 RESID 482 (Q): CB 29.800 29.800 28.044 1.756 RESID 482 (Q): H 7.773 7.773 8.226 -0.453 RESID 483 (L): N 121.000 121.000 121.357 -0.357 RESID 483 (L): HA 4.033 4.033 4.055 -0.022 RESID 483 (L): CA 59.510 59.510 58.595 0.915 RESID 483 (L): CB 42.500 42.500 42.047 0.453 RESID 483 (L): H 8.362 8.362 8.717 -0.355 RESID 484 (D): N 120.800 120.800 118.964 1.836 RESID 484 (D): HA 4.442 4.442 4.266 0.176 RESID 484 (D): CA 59.050 59.050 58.000 1.050 RESID 484 (D): CB 41.540 41.540 41.014 0.526 RESID 484 (D): H 8.776 8.776 8.118 0.658 RESID 485 (Y): N 119.900 119.900 120.583 -0.683 RESID 485 (Y): HA 4.222 4.222 4.094 0.128 RESID 485 (Y): CA 62.140 62.140 61.909 0.231 RESID 485 (Y): CB 39.280 39.280 38.401 0.879 RESID 485 (Y): H 8.033 8.033 8.177 -0.144 RESID 486 (R): N 119.500 119.500 118.796 0.704 RESID 486 (R): HA 3.448 3.448 3.823 -0.375 RESID 486 (R): CA 60.270 60.270 59.550 0.720 RESID 486 (R): CB 31.150 31.150 29.978 1.172 RESID 486 (R): H 7.625 7.625 7.957 -0.332 RESID 487 (I): N 121.100 121.100 120.645 0.455 RESID 487 (I): HA 3.641 3.641 3.766 -0.125 RESID 487 (I): CA 67.590 67.590 64.170 3.420 RESID 487 (I): CB 39.320 39.320 37.012 2.308 RESID 487 (I): H 8.779 8.779 8.418 0.361 RESID 488 (K): N 118.600 118.600 118.563 0.037 RESID 488 (K): HA 4.100 4.100 4.028 0.072 RESID 488 (K): CA 60.010 60.010 58.701 1.309 RESID 488 (K): CB 33.310 33.310 32.189 1.121 RESID 488 (K): H 7.396 7.396 8.062 -0.666 RESID 489 (K): N 122.200 122.200 117.782 4.418 RESID 489 (K): HA 3.731 3.731 3.899 -0.168 RESID 489 (K): CA 60.130 60.130 57.978 2.152 RESID 489 (K): CB 34.040 34.040 32.141 1.899 RESID 489 (K): H 8.209 8.209 7.490 0.719 RESID 490 (Y): N 113.900 113.900 116.250 -2.350 RESID 490 (Y): HA 4.852 4.852 4.508 0.344 RESID 490 (Y): CA 57.110 57.110 58.224 -1.114 RESID 490 (Y): CB 39.240 39.240 38.787 0.453 RESID 490 (Y): H 8.039 8.039 7.946 0.093 RESID 491 (G): N 110.900 110.900 108.114 2.786 RESID 491 (G): CA 48.390 48.390 45.693 2.697 RESID 491 (G): H 7.739 7.739 7.224 0.515 RESID 492 (I): N 121.300 121.300 118.068 3.232 RESID 492 (I): HA 3.863 3.863 4.011 -0.148 RESID 492 (I): CA 63.210 63.210 61.541 1.669 RESID 492 (I): CB 40.420 40.420 38.804 1.616 RESID 492 (I): H 7.974 7.974 7.718 0.256 RESID 493 (E): N 129.000 129.000 122.274 6.726 RESID 493 (E): HA 4.285 4.285 4.177 0.108 RESID 493 (E): CA 56.560 56.560 55.468 1.092 RESID 493 (E): CB 31.860 31.860 31.724 0.136 RESID 493 (E): H 8.645 8.645 8.227 0.418 RESID 494 (L): N 125.600 125.600 115.170 10.430 RESID 494 (L): HA 4.492 4.492 4.538 -0.046 RESID 494 (L): CA 55.350 55.350 54.169 1.181 RESID 494 (L): CB 42.430 42.430 44.159 -1.729 RESID 494 (L): H 8.535 8.535 7.972 0.563 RESID 495 (K): N 123.100 123.100 121.226 1.874 RESID 495 (K): HA 3.991 3.991 3.870 0.121 RESID 495 (K): CA 56.850 56.850 58.412 -1.562 RESID 495 (K): CB 34.550 34.550 32.290 2.260 RESID 495 (K): H 6.202 6.202 7.815 -1.613 RESID 496 (K): N 122.300 122.300 118.949 3.351 RESID 496 (K): HA 4.228 4.228 4.340 -0.112 RESID 496 (K): CA 56.820 56.820 56.000 0.820 RESID 496 (K): CB 34.610 34.610 32.365 2.245 RESID 496 (K): H 7.926 7.926 8.013 -0.087 N HA C CA CB H RESID 431 (E): -0.563 -0.243 ----- 1.595 1.248 -0.225 RESID 432 (L): -0.498 0.088 ----- 1.891 0.858 -0.241 RESID 433 (P): ----- 0.081 ----- -0.124 1.115 ----- RESID 434 (E): 2.682 -0.399 ----- 3.612 2.328 0.077 RESID 435 (L): -0.581 ----- ----- 0.051 1.122 0.586 RESID 436 (L): 3.465 ----- ----- -0.787 1.577 -0.131 RESID 437 (R): 3.576 ----- ----- -0.210 1.516 -0.194 RESID 444 (G): ----- ----- ----- 1.173 ----- ----- RESID 445 (D): 0.117 -0.050 ----- 0.503 1.517 -0.153 RESID 446 (L): 7.041 ----- ----- 3.122 0.484 0.661 RESID 447 (P): ----- -0.061 ----- 2.328 1.122 ----- RESID 448 (K): -2.721 0.113 ----- -0.036 0.663 0.143 RESID 449 (F): 2.929 0.396 ----- -0.420 3.059 -0.410 RESID 450 (I): 3.000 0.455 ----- -0.321 2.903 0.952 RESID 451 (E): 4.283 -0.054 ----- 1.342 1.828 0.375 RESID 452 (E): 0.104 -0.113 ----- 1.042 1.244 0.220 RESID 453 (T): 0.540 -0.125 ----- 0.871 0.913 -0.328 RESID 454 (E): 2.574 0.165 ----- 0.817 1.011 -0.134 RESID 455 (K): 0.883 -0.058 ----- 2.864 1.592 0.556 RESID 456 (K): -1.281 -0.038 ----- 1.213 1.341 -0.315 RESID 457 (R): 1.075 -0.041 ----- 1.942 1.772 0.454 RESID 458 (I): 0.578 -0.154 ----- 2.451 1.863 0.196 RESID 459 (I): 0.666 -0.081 ----- 2.179 1.174 -0.081 RESID 460 (E): -1.601 0.116 ----- 1.048 1.227 0.309 RESID 461 (A): -0.467 0.015 ----- 1.149 1.502 -0.284 RESID 462 (L): 0.253 -0.509 ----- 1.036 -0.911 0.222 RESID 463 (E): 2.036 0.374 ----- 1.790 1.134 0.617 RESID 464 (K): 0.801 0.084 ----- 1.451 1.488 0.261 RESID 465 (T): -0.596 0.107 ----- -0.200 1.452 -0.341 RESID 466 (G): 2.275 ----- ----- 3.789 ----- 0.234 RESID 467 (Y): -1.319 -0.918 ----- 2.119 -0.806 1.385 RESID 468 (V): 0.601 -0.059 ----- 2.959 -1.865 -0.346 RESID 469 (K): 3.593 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 0.304 ----- ----- RESID 471 (R): 1.173 0.176 ----- 0.521 1.728 -1.477 RESID 472 (A): 3.714 -0.244 ----- 1.697 0.433 0.176 RESID 473 (A): -3.044 -0.171 ----- 2.006 -0.737 0.519 RESID 474 (K): -1.955 0.147 ----- 0.959 1.161 -0.816 RESID 475 (L): -0.189 0.067 ----- 1.580 1.090 -0.608 RESID 476 (L): -0.497 -0.041 ----- 0.259 2.344 -0.337 RESID 477 (G): 5.732 ----- ----- 2.541 ----- -0.098 RESID 478 (Y): 1.228 0.343 ----- -0.100 2.094 -0.082 RESID 479 (T): -3.746 -0.041 ----- 1.329 ----- 0.240 RESID 480 (L): -1.515 -0.270 ----- 2.158 0.132 0.014 RESID 481 (R): -0.589 0.090 ----- 0.301 1.445 0.588 RESID 482 (Q): 2.235 -0.096 ----- 0.967 1.756 -0.453 RESID 483 (L): -0.357 -0.022 ----- 0.915 0.453 -0.355 RESID 484 (D): 1.836 0.176 ----- 1.050 0.526 0.658 RESID 485 (Y): -0.683 0.128 ----- 0.231 0.879 -0.144 RESID 486 (R): 0.704 -0.375 ----- 0.720 1.172 -0.332 RESID 487 (I): 0.455 -0.125 ----- 3.420 2.308 0.361 RESID 488 (K): 0.037 0.072 ----- 1.309 1.121 -0.666 RESID 489 (K): 4.418 -0.168 ----- 2.152 1.899 0.719 RESID 490 (Y): -2.350 0.344 ----- -1.114 0.453 0.093 RESID 491 (G): 2.786 ----- ----- 2.697 ----- 0.515 RESID 492 (I): 3.232 -0.148 ----- 1.669 1.616 0.256 RESID 493 (E): 6.726 0.108 ----- 1.092 0.136 0.418 RESID 494 (L): 10.430 -0.046 ----- 1.181 -1.729 0.563 RESID 495 (K): 1.874 0.121 ----- -1.562 2.260 -1.613 RESID 496 (K): 3.351 -0.112 ----- 0.820 2.245 -0.087 DATA CS_STAT_INFO N RMS: 2.886 ppm Count: 56 Average Difference: -1.222 +/- 2.638 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 59 Average Difference: -0.013 +/- 0.258 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: 1.667 ppm Count: 60 Average Difference: -1.216 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.505 ppm Count: 54 Average Difference: -1.140 +/- 0.991 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 55 Average Difference: -0.038 +/- 0.533 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.571 -0.115 RESID 430 (S): CA 59.810 59.810 58.284 1.526 RESID 430 (S): CB 65.000 65.000 62.418 2.582 RESID 431 (E): N 123.000 123.000 123.757 -0.757 RESID 431 (E): HA 4.285 4.285 4.471 -0.186 RESID 431 (E): CA 57.560 57.560 55.656 1.904 RESID 431 (E): CB 31.560 31.560 29.577 1.983 RESID 431 (E): H 8.334 8.334 7.930 0.404 RESID 432 (L): N 124.600 124.600 125.939 -1.339 RESID 432 (L): HA 4.655 4.655 4.586 0.069 RESID 432 (L): CA 54.740 54.740 53.299 1.441 RESID 432 (L): CB 42.960 42.960 40.754 2.206 RESID 432 (L): H 8.203 8.203 8.360 -0.157 RESID 433 (P): HA 4.392 4.392 4.382 0.010 RESID 433 (P): CA 64.730 64.730 63.562 1.167 RESID 433 (P): CB 33.210 33.210 32.288 0.922 RESID 434 (E): N 120.800 120.800 116.157 4.643 RESID 434 (E): HA 4.123 4.123 4.069 0.054 RESID 434 (E): CA 59.170 59.170 56.665 2.505 RESID 434 (E): CB 30.950 30.950 28.294 2.656 RESID 434 (E): H 8.605 8.605 8.614 -0.009 RESID 435 (L): N 121.600 121.600 119.728 1.872 RESID 435 (L): CA 57.510 57.510 57.494 0.016 RESID 435 (L): CB 43.290 43.290 41.985 1.305 RESID 435 (L): H 8.099 8.099 8.079 0.020 RESID 436 (L): N 121.100 121.100 119.604 1.496 RESID 436 (L): CA 57.040 57.040 57.597 -0.557 RESID 436 (L): CB 43.210 43.210 41.340 1.870 RESID 436 (L): H 7.900 7.900 7.769 0.131 RESID 437 (R): N 120.900 120.900 118.403 2.497 RESID 437 (R): CA 58.020 58.020 58.133 -0.113 RESID 437 (R): CB 31.720 31.720 30.127 1.593 RESID 437 (R): H 7.966 7.966 8.231 -0.265 RESID 444 (G): CA 46.440 46.440 44.462 1.978 RESID 445 (D): N 121.100 121.100 120.712 0.388 RESID 445 (D): HA 4.688 4.688 4.870 -0.182 RESID 445 (D): CA 55.450 55.450 54.624 0.826 RESID 445 (D): CB 42.980 42.980 40.533 2.447 RESID 445 (D): H 8.193 8.193 8.412 -0.219 RESID 446 (L): N 124.200 124.200 122.834 1.366 RESID 446 (L): CA 55.260 55.260 51.771 3.489 RESID 446 (L): CB 42.680 42.680 44.761 -2.081 RESID 446 (L): H 8.269 8.269 7.716 0.553 RESID 447 (P): HA 4.390 4.390 4.574 -0.184 RESID 447 (P): CA 65.130 65.130 63.016 2.114 RESID 447 (P): CB 31.710 31.710 31.015 0.695 RESID 448 (K): N 121.200 121.200 123.281 -2.081 RESID 448 (K): HA 4.224 4.224 4.404 -0.180 RESID 448 (K): CA 58.600 58.600 58.990 -0.390 RESID 448 (K): CB 33.850 33.850 32.552 1.298 RESID 448 (K): H 8.322 8.322 8.102 0.220 RESID 449 (F): N 120.500 120.500 121.402 -0.902 RESID 449 (F): HA 4.617 4.617 4.259 0.358 RESID 449 (F): CA 59.990 59.990 61.233 -1.243 RESID 449 (F): CB 40.270 40.270 38.688 1.581 RESID 449 (F): H 8.136 8.136 8.483 -0.347 RESID 450 (I): N 123.100 123.100 118.081 5.019 RESID 450 (I): HA 3.954 3.954 3.633 0.321 RESID 450 (I): CA 63.730 63.730 64.929 -1.199 RESID 450 (I): CB 39.190 39.190 37.524 1.666 RESID 450 (I): H 8.059 8.059 8.176 -0.117 RESID 451 (E): N 123.400 123.400 119.172 4.228 RESID 451 (E): HA 4.078 4.078 4.283 -0.205 RESID 451 (E): CA 60.230 60.230 58.899 1.331 RESID 451 (E): CB 30.800 30.800 29.085 1.715 RESID 451 (E): H 8.198 8.198 7.991 0.207 RESID 452 (E): N 120.100 120.100 120.433 -0.333 RESID 452 (E): HA 4.012 4.012 4.115 -0.103 RESID 452 (E): CA 60.020 60.020 58.635 1.385 RESID 452 (E): CB 30.840 30.840 29.340 1.500 RESID 452 (E): H 8.392 8.392 8.161 0.231 RESID 453 (T): N 115.700 115.700 115.356 0.344 RESID 453 (T): HA 3.940 3.940 3.812 0.128 RESID 453 (T): CA 66.710 66.710 66.241 0.469 RESID 453 (T): CB 69.880 69.880 68.238 1.642 RESID 453 (T): H 7.888 7.888 8.122 -0.234 RESID 454 (E): N 124.200 124.200 121.555 2.645 RESID 454 (E): HA 4.132 4.132 3.931 0.201 RESID 454 (E): CA 60.460 60.460 59.778 0.682 RESID 454 (E): CB 30.620 30.620 29.537 1.083 RESID 454 (E): H 8.179 8.179 8.308 -0.129 RESID 455 (K): N 119.800 119.800 118.877 0.923 RESID 455 (K): HA 3.472 3.472 3.439 0.033 RESID 455 (K): CA 61.720 61.720 58.892 2.828 RESID 455 (K): CB 33.550 33.550 32.002 1.548 RESID 455 (K): H 7.968 7.968 7.310 0.658 RESID 456 (K): N 117.200 117.200 118.233 -1.033 RESID 456 (K): HA 3.912 3.912 3.927 -0.015 RESID 456 (K): CA 60.820 60.820 59.525 1.295 RESID 456 (K): CB 33.580 33.580 32.166 1.414 RESID 456 (K): H 7.573 7.573 7.847 -0.274 RESID 457 (R): N 120.200 120.200 119.400 0.800 RESID 457 (R): HA 4.070 4.070 4.065 0.005 RESID 457 (R): CA 60.510 60.510 58.415 2.095 RESID 457 (R): CB 31.650 31.650 29.732 1.918 RESID 457 (R): H 7.951 7.951 7.410 0.541 RESID 458 (I): N 121.200 121.200 120.456 0.744 RESID 458 (I): HA 3.711 3.711 3.839 -0.128 RESID 458 (I): CA 66.830 66.830 64.180 2.650 RESID 458 (I): CB 39.040 39.040 37.043 1.997 RESID 458 (I): H 8.331 8.331 8.072 0.259 RESID 459 (I): N 121.200 121.200 120.554 0.646 RESID 459 (I): HA 3.525 3.525 3.613 -0.088 RESID 459 (I): CA 67.790 67.790 65.589 2.201 RESID 459 (I): CB 39.390 39.390 38.212 1.178 RESID 459 (I): H 8.247 8.247 8.270 -0.023 RESID 460 (E): N 118.800 118.800 120.363 -1.563 RESID 460 (E): HA 4.005 4.005 3.883 0.122 RESID 460 (E): CA 61.010 61.010 59.932 1.078 RESID 460 (E): CB 30.740 30.740 29.498 1.242 RESID 460 (E): H 8.270 8.270 7.939 0.331 RESID 461 (A): N 121.800 121.800 122.393 -0.593 RESID 461 (A): HA 4.048 4.048 4.017 0.031 RESID 461 (A): CA 56.180 56.180 55.068 1.112 RESID 461 (A): CB 19.800 19.800 18.276 1.524 RESID 461 (A): H 7.863 7.863 8.072 -0.209 RESID 462 (L): N 120.000 120.000 119.611 0.389 RESID 462 (L): HA 3.459 3.459 3.962 -0.503 RESID 462 (L): CA 59.000 59.000 57.926 1.073 RESID 462 (L): CB 41.010 41.010 41.858 -0.848 RESID 462 (L): H 8.389 8.389 8.169 0.220 RESID 463 (E): N 120.700 120.700 118.803 1.897 RESID 463 (E): HA 3.818 3.818 3.488 0.330 RESID 463 (E): CA 61.200 61.200 59.369 1.831 RESID 463 (E): CB 30.290 30.290 29.163 1.127 RESID 463 (E): H 8.758 8.758 8.165 0.593 RESID 464 (K): N 118.800 118.800 117.831 0.969 RESID 464 (K): HA 4.163 4.163 4.118 0.045 RESID 464 (K): CA 59.900 59.900 58.240 1.660 RESID 464 (K): CB 34.010 34.010 32.303 1.707 RESID 464 (K): H 8.168 8.168 7.922 0.246 RESID 465 (T): N 106.700 106.700 108.530 -1.830 RESID 465 (T): HA 4.493 4.493 4.383 0.110 RESID 465 (T): CA 61.850 61.850 61.567 0.283 RESID 465 (T): CB 71.080 71.080 69.535 1.545 RESID 465 (T): H 7.440 7.440 7.805 -0.365 RESID 466 (G): N 112.200 112.200 110.515 1.685 RESID 466 (G): CA 48.700 48.700 44.948 3.752 RESID 466 (G): H 7.665 7.665 7.422 0.243 RESID 467 (Y): N 112.200 112.200 113.774 -1.574 RESID 467 (Y): HA 3.168 3.168 4.058 -0.890 RESID 467 (Y): CA 61.450 61.450 59.306 2.144 RESID 467 (Y): CB 35.440 35.440 36.294 -0.854 RESID 467 (Y): H 9.465 9.465 8.173 1.292 RESID 468 (V): N 119.100 119.100 118.641 0.459 RESID 468 (V): HA 4.228 4.228 4.335 -0.107 RESID 468 (V): CA 63.490 63.490 60.956 2.534 RESID 468 (V): CB 32.400 32.400 33.212 -0.812 RESID 468 (V): H 6.992 6.992 7.383 -0.391 RESID 469 (K): N 130.500 130.500 127.930 2.570 RESID 470 (S): CA 62.760 62.760 62.139 0.620 RESID 471 (R): N 122.000 122.000 120.068 1.932 RESID 471 (R): HA 4.234 4.234 4.065 0.169 RESID 471 (R): CA 59.580 59.580 59.150 0.430 RESID 471 (R): CB 31.750 31.750 30.071 1.679 RESID 471 (R): H 6.879 6.879 8.434 -1.555 RESID 472 (A): N 125.100 125.100 121.521 3.579 RESID 472 (A): HA 3.811 3.811 4.041 -0.230 RESID 472 (A): CA 56.650 56.650 54.966 1.684 RESID 472 (A): CB 18.610 18.610 18.171 0.439 RESID 472 (A): H 8.254 8.254 8.022 0.232 RESID 473 (A): N 118.900 118.900 121.856 -2.956 RESID 473 (A): HA 3.827 3.827 3.985 -0.158 RESID 473 (A): CA 57.350 57.350 55.335 2.015 RESID 473 (A): CB 17.900 17.900 18.634 -0.734 RESID 473 (A): H 8.804 8.804 8.350 0.454 RESID 474 (K): N 116.800 116.800 118.625 -1.825 RESID 474 (K): HA 4.166 4.166 4.009 0.157 RESID 474 (K): CA 59.880 59.880 58.914 0.966 RESID 474 (K): CB 33.380 33.380 32.211 1.169 RESID 474 (K): H 7.070 7.070 7.861 -0.791 RESID 475 (L): N 120.400 120.400 120.699 -0.299 RESID 475 (L): HA 4.079 4.079 4.002 0.077 RESID 475 (L): CA 58.980 58.980 57.442 1.538 RESID 475 (L): CB 43.390 43.390 42.288 1.102 RESID 475 (L): H 7.569 7.569 8.182 -0.613 RESID 476 (L): N 117.100 117.100 116.048 1.052 RESID 476 (L): HA 3.968 3.968 3.968 -0.000 RESID 476 (L): CA 56.300 56.300 55.978 0.322 RESID 476 (L): CB 44.840 44.840 42.597 2.243 RESID 476 (L): H 7.565 7.565 7.829 -0.264 RESID 477 (G): N 108.100 108.100 103.423 4.677 RESID 477 (G): CA 46.980 46.980 44.562 2.418 RESID 477 (G): H 7.797 7.797 7.832 -0.035 RESID 478 (Y): N 119.700 119.700 118.772 0.928 RESID 478 (Y): HA 5.340 5.340 4.870 0.470 RESID 478 (Y): CA 54.850 54.850 55.032 -0.183 RESID 478 (Y): CB 42.680 42.680 40.040 2.640 RESID 478 (Y): H 8.081 8.081 7.987 0.094 RESID 479 (T): N 110.800 110.800 114.688 -3.888 RESID 479 (T): HA 4.528 4.528 4.596 -0.068 RESID 479 (T): CA 61.880 61.880 60.398 1.482 RESID 479 (T): H 8.516 8.516 8.351 0.165 RESID 480 (L): N 123.500 123.500 124.404 -0.904 RESID 480 (L): HA 3.916 3.916 4.125 -0.209 RESID 480 (L): CA 59.780 59.780 58.318 1.462 RESID 480 (L): CB 42.060 42.060 42.049 0.011 RESID 480 (L): H 8.847 8.847 8.842 0.005 RESID 481 (R): N 118.200 118.200 118.841 -0.641 RESID 481 (R): HA 4.130 4.130 4.058 0.072 RESID 481 (R): CA 60.510 60.510 60.199 0.311 RESID 481 (R): CB 31.150 31.150 29.606 1.544 RESID 481 (R): H 8.280 8.280 7.738 0.542 RESID 482 (Q): N 120.100 120.100 117.903 2.197 RESID 482 (Q): HA 3.989 3.989 4.092 -0.103 RESID 482 (Q): CA 59.610 59.610 58.679 0.930 RESID 482 (Q): CB 29.800 29.800 28.031 1.769 RESID 482 (Q): H 7.773 7.773 8.223 -0.450 RESID 483 (L): N 121.000 121.000 121.439 -0.439 RESID 483 (L): HA 4.033 4.033 4.058 -0.025 RESID 483 (L): CA 59.510 59.510 58.506 1.004 RESID 483 (L): CB 42.500 42.500 41.864 0.636 RESID 483 (L): H 8.362 8.362 8.774 -0.412 RESID 484 (D): N 120.800 120.800 118.918 1.882 RESID 484 (D): HA 4.442 4.442 4.234 0.208 RESID 484 (D): CA 59.050 59.050 57.872 1.178 RESID 484 (D): CB 41.540 41.540 40.917 0.623 RESID 484 (D): H 8.776 8.776 8.047 0.729 RESID 485 (Y): N 119.900 119.900 120.856 -0.956 RESID 485 (Y): HA 4.222 4.222 4.091 0.131 RESID 485 (Y): CA 62.140 62.140 61.812 0.327 RESID 485 (Y): CB 39.280 39.280 38.533 0.747 RESID 485 (Y): H 8.033 8.033 8.032 0.001 RESID 486 (R): N 119.500 119.500 118.484 1.016 RESID 486 (R): HA 3.448 3.448 4.033 -0.585 RESID 486 (R): CA 60.270 60.270 59.065 1.205 RESID 486 (R): CB 31.150 31.150 30.190 0.960 RESID 486 (R): H 7.625 7.625 8.052 -0.427 RESID 487 (I): N 121.100 121.100 120.751 0.349 RESID 487 (I): HA 3.641 3.641 3.792 -0.151 RESID 487 (I): CA 67.590 67.590 64.431 3.159 RESID 487 (I): CB 39.320 39.320 36.798 2.522 RESID 487 (I): H 8.779 8.779 8.808 -0.029 RESID 488 (K): N 118.600 118.600 117.810 0.790 RESID 488 (K): HA 4.100 4.100 4.018 0.082 RESID 488 (K): CA 60.010 60.010 58.582 1.428 RESID 488 (K): CB 33.310 33.310 32.130 1.180 RESID 488 (K): H 7.396 7.396 8.051 -0.655 RESID 489 (K): N 122.200 122.200 118.082 4.118 RESID 489 (K): HA 3.731 3.731 3.887 -0.156 RESID 489 (K): CA 60.130 60.130 58.034 2.096 RESID 489 (K): CB 34.040 34.040 32.266 1.774 RESID 489 (K): H 8.209 8.209 7.340 0.870 RESID 490 (Y): N 113.900 113.900 116.233 -2.333 RESID 490 (Y): HA 4.852 4.852 4.559 0.293 RESID 490 (Y): CA 57.110 57.110 58.151 -1.041 RESID 490 (Y): CB 39.240 39.240 38.683 0.557 RESID 490 (Y): H 8.039 8.039 8.143 -0.104 RESID 491 (G): N 110.900 110.900 108.834 2.066 RESID 491 (G): CA 48.390 48.390 45.948 2.442 RESID 491 (G): H 7.739 7.739 7.363 0.376 RESID 492 (I): N 121.300 121.300 119.493 1.807 RESID 492 (I): HA 3.863 3.863 3.972 -0.109 RESID 492 (I): CA 63.210 63.210 61.772 1.438 RESID 492 (I): CB 40.420 40.420 39.131 1.289 RESID 492 (I): H 7.974 7.974 7.944 0.030 RESID 493 (E): N 129.000 129.000 122.790 6.210 RESID 493 (E): HA 4.285 4.285 4.698 -0.413 RESID 493 (E): CA 56.560 56.560 55.529 1.031 RESID 493 (E): CB 31.860 31.860 30.982 0.878 RESID 493 (E): H 8.645 8.645 8.314 0.331 RESID 494 (L): N 125.600 125.600 115.854 9.746 RESID 494 (L): HA 4.492 4.492 4.377 0.115 RESID 494 (L): CA 55.350 55.350 53.846 1.504 RESID 494 (L): CB 42.430 42.430 44.703 -2.273 RESID 494 (L): H 8.535 8.535 8.065 0.470 RESID 495 (K): N 123.100 123.100 123.335 -0.235 RESID 495 (K): HA 3.991 3.991 4.261 -0.270 RESID 495 (K): CA 56.850 56.850 56.425 0.425 RESID 495 (K): CB 34.550 34.550 31.109 3.441 RESID 495 (K): H 6.202 6.202 7.988 -1.786 RESID 496 (K): N 122.300 122.300 123.616 -1.316 RESID 496 (K): HA 4.228 4.228 4.501 -0.273 RESID 496 (K): CA 56.820 56.820 55.178 1.642 RESID 496 (K): CB 34.610 34.610 35.089 -0.479 RESID 496 (K): H 7.926 7.926 7.942 -0.016 N HA C CA CB H RESID 431 (E): -0.757 -0.186 ----- 1.904 1.983 0.404 RESID 432 (L): -1.339 0.069 ----- 1.441 2.206 -0.157 RESID 433 (P): ----- 0.010 ----- 1.167 0.922 ----- RESID 434 (E): 4.643 0.054 ----- 2.505 2.656 -0.009 RESID 435 (L): 1.872 ----- ----- 0.016 1.305 0.020 RESID 436 (L): 1.496 ----- ----- -0.557 1.870 0.131 RESID 437 (R): 2.497 ----- ----- -0.113 1.593 -0.265 RESID 444 (G): ----- ----- ----- 1.978 ----- ----- RESID 445 (D): 0.388 -0.182 ----- 0.826 2.447 -0.219 RESID 446 (L): 1.366 ----- ----- 3.489 -2.081 0.553 RESID 447 (P): ----- -0.184 ----- 2.114 0.695 ----- RESID 448 (K): -2.081 -0.180 ----- -0.390 1.298 0.220 RESID 449 (F): -0.902 0.358 ----- -1.243 1.581 -0.347 RESID 450 (I): 5.019 0.321 ----- -1.199 1.666 -0.117 RESID 451 (E): 4.228 -0.205 ----- 1.331 1.715 0.207 RESID 452 (E): -0.333 -0.103 ----- 1.385 1.500 0.231 RESID 453 (T): 0.344 0.128 ----- 0.469 1.642 -0.234 RESID 454 (E): 2.645 0.201 ----- 0.682 1.083 -0.129 RESID 455 (K): 0.923 0.033 ----- 2.828 1.548 0.658 RESID 456 (K): -1.033 -0.015 ----- 1.295 1.414 -0.274 RESID 457 (R): 0.800 0.005 ----- 2.095 1.918 0.541 RESID 458 (I): 0.744 -0.128 ----- 2.650 1.997 0.259 RESID 459 (I): 0.646 -0.088 ----- 2.201 1.178 -0.023 RESID 460 (E): -1.563 0.122 ----- 1.078 1.242 0.331 RESID 461 (A): -0.593 0.031 ----- 1.112 1.524 -0.209 RESID 462 (L): 0.389 -0.503 ----- 1.073 -0.848 0.220 RESID 463 (E): 1.897 0.330 ----- 1.831 1.127 0.593 RESID 464 (K): 0.969 0.045 ----- 1.660 1.707 0.246 RESID 465 (T): -1.830 0.110 ----- 0.283 1.545 -0.365 RESID 466 (G): 1.685 ----- ----- 3.752 ----- 0.243 RESID 467 (Y): -1.574 -0.890 ----- 2.144 -0.854 1.292 RESID 468 (V): 0.459 -0.107 ----- 2.534 -0.812 -0.391 RESID 469 (K): 2.570 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 0.620 ----- ----- RESID 471 (R): 1.932 0.169 ----- 0.430 1.679 -1.555 RESID 472 (A): 3.579 -0.230 ----- 1.684 0.439 0.232 RESID 473 (A): -2.956 -0.158 ----- 2.015 -0.734 0.454 RESID 474 (K): -1.825 0.157 ----- 0.966 1.169 -0.791 RESID 475 (L): -0.299 0.077 ----- 1.538 1.102 -0.613 RESID 476 (L): 1.052 -0.000 ----- 0.322 2.243 -0.264 RESID 477 (G): 4.677 ----- ----- 2.418 ----- -0.035 RESID 478 (Y): 0.928 0.470 ----- -0.183 2.640 0.094 RESID 479 (T): -3.888 -0.068 ----- 1.482 ----- 0.165 RESID 480 (L): -0.904 -0.209 ----- 1.462 0.011 0.005 RESID 481 (R): -0.641 0.072 ----- 0.311 1.544 0.542 RESID 482 (Q): 2.197 -0.103 ----- 0.930 1.769 -0.450 RESID 483 (L): -0.439 -0.025 ----- 1.004 0.636 -0.412 RESID 484 (D): 1.882 0.208 ----- 1.178 0.623 0.729 RESID 485 (Y): -0.956 0.131 ----- 0.327 0.747 0.001 RESID 486 (R): 1.016 -0.585 ----- 1.205 0.960 -0.427 RESID 487 (I): 0.349 -0.151 ----- 3.159 2.522 -0.029 RESID 488 (K): 0.790 0.082 ----- 1.428 1.180 -0.655 RESID 489 (K): 4.118 -0.156 ----- 2.096 1.774 0.870 RESID 490 (Y): -2.333 0.293 ----- -1.041 0.557 -0.104 RESID 491 (G): 2.066 ----- ----- 2.442 ----- 0.376 RESID 492 (I): 1.807 -0.109 ----- 1.438 1.289 0.030 RESID 493 (E): 6.210 -0.413 ----- 1.031 0.878 0.331 RESID 494 (L): 9.746 0.115 ----- 1.504 -2.273 0.470 RESID 495 (K): -0.235 -0.270 ----- 0.425 3.441 -1.786 RESID 496 (K): -1.316 -0.273 ----- 1.642 -0.479 -0.016 DATA CS_STAT_INFO N RMS: 2.554 ppm Count: 56 Average Difference: -0.895 +/- 2.414 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 59 Average Difference: -0.013 +/- 0.265 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: 1.649 ppm Count: 60 Average Difference: -1.262 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.614 ppm Count: 54 Average Difference: -1.168 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 55 Average Difference: -0.010 +/- 0.518 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.656 -0.200 RESID 430 (S): CA 59.810 59.810 58.173 1.637 RESID 430 (S): CB 65.000 65.000 63.574 1.426 RESID 431 (E): N 123.000 123.000 126.994 -3.994 RESID 431 (E): HA 4.285 4.285 4.567 -0.282 RESID 431 (E): CA 57.560 57.560 55.833 1.727 RESID 431 (E): CB 31.560 31.560 31.061 0.499 RESID 431 (E): H 8.334 8.334 8.467 -0.133 RESID 432 (L): N 124.600 124.600 126.770 -2.170 RESID 432 (L): HA 4.655 4.655 4.522 0.133 RESID 432 (L): CA 54.740 54.740 53.339 1.401 RESID 432 (L): CB 42.960 42.960 41.707 1.253 RESID 432 (L): H 8.203 8.203 8.512 -0.309 RESID 433 (P): HA 4.392 4.392 4.402 -0.010 RESID 433 (P): CA 64.730 64.730 63.941 0.789 RESID 433 (P): CB 33.210 33.210 32.308 0.902 RESID 434 (E): N 120.800 120.800 114.545 6.255 RESID 434 (E): HA 4.123 4.123 4.516 -0.393 RESID 434 (E): CA 59.170 59.170 56.167 3.003 RESID 434 (E): CB 30.950 30.950 31.246 -0.296 RESID 434 (E): H 8.605 8.605 7.607 0.998 RESID 435 (L): N 121.600 121.600 122.597 -0.997 RESID 435 (L): CA 57.510 57.510 57.486 0.024 RESID 435 (L): CB 43.290 43.290 41.380 1.910 RESID 435 (L): H 8.099 8.099 8.372 -0.273 RESID 436 (L): N 121.100 121.100 114.234 6.866 RESID 436 (L): CA 57.040 57.040 56.670 0.370 RESID 436 (L): CB 43.210 43.210 41.469 1.741 RESID 436 (L): H 7.900 7.900 7.673 0.227 RESID 437 (R): N 120.900 120.900 119.176 1.724 RESID 437 (R): CA 58.020 58.020 56.972 1.048 RESID 437 (R): CB 31.720 31.720 29.939 1.781 RESID 437 (R): H 7.966 7.966 7.347 0.619 RESID 444 (G): CA 46.440 46.440 44.785 1.655 RESID 445 (D): N 121.100 121.100 119.961 1.139 RESID 445 (D): HA 4.688 4.688 4.644 0.044 RESID 445 (D): CA 55.450 55.450 53.918 1.532 RESID 445 (D): CB 42.980 42.980 41.797 1.183 RESID 445 (D): H 8.193 8.193 7.945 0.248 RESID 446 (L): N 124.200 124.200 121.491 2.709 RESID 446 (L): CA 55.260 55.260 53.374 1.886 RESID 446 (L): CB 42.680 42.680 42.156 0.524 RESID 446 (L): H 8.269 8.269 8.319 -0.050 RESID 447 (P): HA 4.390 4.390 4.627 -0.237 RESID 447 (P): CA 65.130 65.130 62.170 2.960 RESID 447 (P): CB 31.710 31.710 32.707 -0.997 RESID 448 (K): N 121.200 121.200 118.729 2.471 RESID 448 (K): HA 4.224 4.224 4.422 -0.198 RESID 448 (K): CA 58.600 58.600 58.716 -0.116 RESID 448 (K): CB 33.850 33.850 32.169 1.681 RESID 448 (K): H 8.322 8.322 8.599 -0.277 RESID 449 (F): N 120.500 120.500 121.325 -0.825 RESID 449 (F): HA 4.617 4.617 4.357 0.260 RESID 449 (F): CA 59.990 59.990 60.507 -0.517 RESID 449 (F): CB 40.270 40.270 38.434 1.836 RESID 449 (F): H 8.136 8.136 8.194 -0.058 RESID 450 (I): N 123.100 123.100 118.404 4.696 RESID 450 (I): HA 3.954 3.954 3.806 0.148 RESID 450 (I): CA 63.730 63.730 64.064 -0.334 RESID 450 (I): CB 39.190 39.190 37.093 2.097 RESID 450 (I): H 8.059 8.059 8.041 0.018 RESID 451 (E): N 123.400 123.400 120.176 3.224 RESID 451 (E): HA 4.078 4.078 4.237 -0.159 RESID 451 (E): CA 60.230 60.230 59.354 0.876 RESID 451 (E): CB 30.800 30.800 29.129 1.671 RESID 451 (E): H 8.198 8.198 7.989 0.209 RESID 452 (E): N 120.100 120.100 119.868 0.232 RESID 452 (E): HA 4.012 4.012 4.116 -0.104 RESID 452 (E): CA 60.020 60.020 58.918 1.102 RESID 452 (E): CB 30.840 30.840 29.387 1.453 RESID 452 (E): H 8.392 8.392 8.275 0.117 RESID 453 (T): N 115.700 115.700 114.885 0.815 RESID 453 (T): HA 3.940 3.940 3.918 0.022 RESID 453 (T): CA 66.710 66.710 65.631 1.079 RESID 453 (T): CB 69.880 69.880 68.677 1.203 RESID 453 (T): H 7.888 7.888 7.532 0.356 RESID 454 (E): N 124.200 124.200 121.665 2.535 RESID 454 (E): HA 4.132 4.132 3.907 0.225 RESID 454 (E): CA 60.460 60.460 59.861 0.598 RESID 454 (E): CB 30.620 30.620 29.556 1.064 RESID 454 (E): H 8.179 8.179 8.369 -0.190 RESID 455 (K): N 119.800 119.800 118.856 0.944 RESID 455 (K): HA 3.472 3.472 3.423 0.049 RESID 455 (K): CA 61.720 61.720 58.908 2.812 RESID 455 (K): CB 33.550 33.550 31.994 1.556 RESID 455 (K): H 7.968 7.968 7.313 0.655 RESID 456 (K): N 117.200 117.200 118.281 -1.081 RESID 456 (K): HA 3.912 3.912 3.940 -0.028 RESID 456 (K): CA 60.820 60.820 59.563 1.257 RESID 456 (K): CB 33.580 33.580 32.194 1.386 RESID 456 (K): H 7.573 7.573 7.841 -0.268 RESID 457 (R): N 120.200 120.200 119.527 0.673 RESID 457 (R): HA 4.070 4.070 4.073 -0.003 RESID 457 (R): CA 60.510 60.510 58.353 2.157 RESID 457 (R): CB 31.650 31.650 29.747 1.903 RESID 457 (R): H 7.951 7.951 7.401 0.550 RESID 458 (I): N 121.200 121.200 120.461 0.739 RESID 458 (I): HA 3.711 3.711 3.826 -0.115 RESID 458 (I): CA 66.830 66.830 64.292 2.538 RESID 458 (I): CB 39.040 39.040 37.076 1.964 RESID 458 (I): H 8.331 8.331 8.070 0.261 RESID 459 (I): N 121.200 121.200 120.580 0.620 RESID 459 (I): HA 3.525 3.525 3.604 -0.079 RESID 459 (I): CA 67.790 67.790 65.512 2.278 RESID 459 (I): CB 39.390 39.390 38.209 1.181 RESID 459 (I): H 8.247 8.247 8.253 -0.006 RESID 460 (E): N 118.800 118.800 120.406 -1.606 RESID 460 (E): HA 4.005 4.005 3.871 0.134 RESID 460 (E): CA 61.010 61.010 59.915 1.095 RESID 460 (E): CB 30.740 30.740 29.493 1.247 RESID 460 (E): H 8.270 8.270 7.948 0.322 RESID 461 (A): N 121.800 121.800 122.195 -0.395 RESID 461 (A): HA 4.048 4.048 4.017 0.031 RESID 461 (A): CA 56.180 56.180 54.996 1.184 RESID 461 (A): CB 19.800 19.800 18.279 1.521 RESID 461 (A): H 7.863 7.863 8.110 -0.247 RESID 462 (L): N 120.000 120.000 119.657 0.343 RESID 462 (L): HA 3.459 3.459 3.950 -0.491 RESID 462 (L): CA 59.000 59.000 57.876 1.124 RESID 462 (L): CB 41.010 41.010 41.886 -0.876 RESID 462 (L): H 8.389 8.389 8.116 0.273 RESID 463 (E): N 120.700 120.700 118.456 2.244 RESID 463 (E): HA 3.818 3.818 3.419 0.399 RESID 463 (E): CA 61.200 61.200 59.285 1.915 RESID 463 (E): CB 30.290 30.290 29.127 1.163 RESID 463 (E): H 8.758 8.758 8.146 0.612 RESID 464 (K): N 118.800 118.800 117.687 1.113 RESID 464 (K): HA 4.163 4.163 4.090 0.073 RESID 464 (K): CA 59.900 59.900 58.484 1.416 RESID 464 (K): CB 34.010 34.010 32.469 1.541 RESID 464 (K): H 8.168 8.168 7.877 0.291 RESID 465 (T): N 106.700 106.700 109.215 -2.515 RESID 465 (T): HA 4.493 4.493 4.322 0.171 RESID 465 (T): CA 61.850 61.850 61.687 0.163 RESID 465 (T): CB 71.080 71.080 69.680 1.400 RESID 465 (T): H 7.440 7.440 7.762 -0.322 RESID 466 (G): N 112.200 112.200 109.782 2.418 RESID 466 (G): CA 48.700 48.700 44.909 3.791 RESID 466 (G): H 7.665 7.665 7.580 0.085 RESID 467 (Y): N 112.200 112.200 113.999 -1.799 RESID 467 (Y): HA 3.168 3.168 3.944 -0.776 RESID 467 (Y): CA 61.450 61.450 59.654 1.796 RESID 467 (Y): CB 35.440 35.440 36.098 -0.658 RESID 467 (Y): H 9.465 9.465 8.130 1.335 RESID 468 (V): N 119.100 119.100 118.368 0.732 RESID 468 (V): HA 4.228 4.228 4.117 0.111 RESID 468 (V): CA 63.490 63.490 61.847 1.643 RESID 468 (V): CB 32.400 32.400 32.686 -0.286 RESID 468 (V): H 6.992 6.992 7.218 -0.226 RESID 469 (K): N 130.500 130.500 127.337 3.163 RESID 470 (S): CA 62.760 62.760 62.294 0.466 RESID 471 (R): N 122.000 122.000 121.217 0.783 RESID 471 (R): HA 4.234 4.234 4.065 0.169 RESID 471 (R): CA 59.580 59.580 58.933 0.647 RESID 471 (R): CB 31.750 31.750 29.972 1.778 RESID 471 (R): H 6.879 6.879 8.389 -1.510 RESID 472 (A): N 125.100 125.100 121.770 3.330 RESID 472 (A): HA 3.811 3.811 4.059 -0.248 RESID 472 (A): CA 56.650 56.650 54.973 1.677 RESID 472 (A): CB 18.610 18.610 18.231 0.379 RESID 472 (A): H 8.254 8.254 8.034 0.220 RESID 473 (A): N 118.900 118.900 121.961 -3.061 RESID 473 (A): HA 3.827 3.827 3.952 -0.125 RESID 473 (A): CA 57.350 57.350 55.413 1.937 RESID 473 (A): CB 17.900 17.900 18.570 -0.670 RESID 473 (A): H 8.804 8.804 8.443 0.361 RESID 474 (K): N 116.800 116.800 118.184 -1.384 RESID 474 (K): HA 4.166 4.166 3.988 0.178 RESID 474 (K): CA 59.880 59.880 58.932 0.948 RESID 474 (K): CB 33.380 33.380 32.145 1.236 RESID 474 (K): H 7.070 7.070 7.859 -0.789 RESID 475 (L): N 120.400 120.400 120.583 -0.183 RESID 475 (L): HA 4.079 4.079 4.024 0.055 RESID 475 (L): CA 58.980 58.980 57.296 1.684 RESID 475 (L): CB 43.390 43.390 42.361 1.029 RESID 475 (L): H 7.569 7.569 7.820 -0.251 RESID 476 (L): N 117.100 117.100 117.337 -0.237 RESID 476 (L): HA 3.968 3.968 3.984 -0.016 RESID 476 (L): CA 56.300 56.300 55.760 0.540 RESID 476 (L): CB 44.840 44.840 42.227 2.612 RESID 476 (L): H 7.565 7.565 8.170 -0.605 RESID 477 (G): N 108.100 108.100 103.401 4.699 RESID 477 (G): CA 46.980 46.980 44.787 2.193 RESID 477 (G): H 7.797 7.797 7.761 0.036 RESID 478 (Y): N 119.700 119.700 118.346 1.354 RESID 478 (Y): HA 5.340 5.340 4.937 0.403 RESID 478 (Y): CA 54.850 54.850 54.804 0.046 RESID 478 (Y): CB 42.680 42.680 40.367 2.313 RESID 478 (Y): H 8.081 8.081 7.974 0.107 RESID 479 (T): N 110.800 110.800 113.671 -2.871 RESID 479 (T): HA 4.528 4.528 4.535 -0.007 RESID 479 (T): CA 61.880 61.880 60.374 1.506 RESID 479 (T): H 8.516 8.516 8.227 0.289 RESID 480 (L): N 123.500 123.500 124.496 -0.996 RESID 480 (L): HA 3.916 3.916 4.189 -0.273 RESID 480 (L): CA 59.780 59.780 58.177 1.603 RESID 480 (L): CB 42.060 42.060 41.904 0.156 RESID 480 (L): H 8.847 8.847 8.745 0.102 RESID 481 (R): N 118.200 118.200 119.010 -0.810 RESID 481 (R): HA 4.130 4.130 4.096 0.034 RESID 481 (R): CA 60.510 60.510 59.413 1.097 RESID 481 (R): CB 31.150 31.150 29.288 1.862 RESID 481 (R): H 8.280 8.280 7.694 0.586 RESID 482 (Q): N 120.100 120.100 117.585 2.515 RESID 482 (Q): HA 3.989 3.989 4.086 -0.097 RESID 482 (Q): CA 59.610 59.610 58.759 0.851 RESID 482 (Q): CB 29.800 29.800 27.945 1.855 RESID 482 (Q): H 7.773 7.773 8.228 -0.455 RESID 483 (L): N 121.000 121.000 121.537 -0.537 RESID 483 (L): HA 4.033 4.033 4.053 -0.020 RESID 483 (L): CA 59.510 59.510 58.429 1.081 RESID 483 (L): CB 42.500 42.500 41.809 0.691 RESID 483 (L): H 8.362 8.362 8.742 -0.380 RESID 484 (D): N 120.800 120.800 118.953 1.847 RESID 484 (D): HA 4.442 4.442 4.263 0.179 RESID 484 (D): CA 59.050 59.050 57.570 1.480 RESID 484 (D): CB 41.540 41.540 40.786 0.754 RESID 484 (D): H 8.776 8.776 8.060 0.716 RESID 485 (Y): N 119.900 119.900 120.623 -0.723 RESID 485 (Y): HA 4.222 4.222 4.109 0.113 RESID 485 (Y): CA 62.140 62.140 61.873 0.267 RESID 485 (Y): CB 39.280 39.280 38.573 0.707 RESID 485 (Y): H 8.033 8.033 7.990 0.043 RESID 486 (R): N 119.500 119.500 118.522 0.978 RESID 486 (R): HA 3.448 3.448 4.000 -0.552 RESID 486 (R): CA 60.270 60.270 58.905 1.365 RESID 486 (R): CB 31.150 31.150 30.105 1.045 RESID 486 (R): H 7.625 7.625 8.109 -0.484 RESID 487 (I): N 121.100 121.100 120.793 0.307 RESID 487 (I): HA 3.641 3.641 3.832 -0.191 RESID 487 (I): CA 67.590 67.590 64.243 3.347 RESID 487 (I): CB 39.320 39.320 36.795 2.525 RESID 487 (I): H 8.779 8.779 8.712 0.067 RESID 488 (K): N 118.600 118.600 118.199 0.401 RESID 488 (K): HA 4.100 4.100 4.018 0.082 RESID 488 (K): CA 60.010 60.010 58.655 1.355 RESID 488 (K): CB 33.310 33.310 32.144 1.166 RESID 488 (K): H 7.396 7.396 8.042 -0.646 RESID 489 (K): N 122.200 122.200 117.749 4.451 RESID 489 (K): HA 3.731 3.731 3.844 -0.113 RESID 489 (K): CA 60.130 60.130 57.967 2.163 RESID 489 (K): CB 34.040 34.040 32.326 1.714 RESID 489 (K): H 8.209 8.209 7.490 0.719 RESID 490 (Y): N 113.900 113.900 115.430 -1.530 RESID 490 (Y): HA 4.852 4.852 4.478 0.374 RESID 490 (Y): CA 57.110 57.110 58.302 -1.192 RESID 490 (Y): CB 39.240 39.240 39.024 0.216 RESID 490 (Y): H 8.039 8.039 7.997 0.042 RESID 491 (G): N 110.900 110.900 108.624 2.276 RESID 491 (G): CA 48.390 48.390 45.837 2.553 RESID 491 (G): H 7.739 7.739 7.375 0.364 RESID 492 (I): N 121.300 121.300 118.334 2.966 RESID 492 (I): HA 3.863 3.863 4.050 -0.187 RESID 492 (I): CA 63.210 63.210 61.953 1.257 RESID 492 (I): CB 40.420 40.420 38.908 1.512 RESID 492 (I): H 7.974 7.974 7.834 0.140 RESID 493 (E): N 129.000 129.000 121.768 7.232 RESID 493 (E): HA 4.285 4.285 4.466 -0.181 RESID 493 (E): CA 56.560 56.560 55.370 1.190 RESID 493 (E): CB 31.860 31.860 31.425 0.435 RESID 493 (E): H 8.645 8.645 8.357 0.289 RESID 494 (L): N 125.600 125.600 114.738 10.862 RESID 494 (L): HA 4.492 4.492 4.599 -0.107 RESID 494 (L): CA 55.350 55.350 54.426 0.924 RESID 494 (L): CB 42.430 42.430 44.687 -2.257 RESID 494 (L): H 8.535 8.535 7.912 0.623 RESID 495 (K): N 123.100 123.100 122.071 1.029 RESID 495 (K): HA 3.991 3.991 4.426 -0.435 RESID 495 (K): CA 56.850 56.850 55.117 1.732 RESID 495 (K): CB 34.550 34.550 32.602 1.948 RESID 495 (K): H 6.202 6.202 7.821 -1.619 RESID 496 (K): N 122.300 122.300 124.346 -2.046 RESID 496 (K): HA 4.228 4.228 4.192 0.036 RESID 496 (K): CA 56.820 56.820 55.504 1.316 RESID 496 (K): CB 34.610 34.610 33.821 0.789 RESID 496 (K): H 7.926 7.926 8.198 -0.272 N HA C CA CB H RESID 431 (E): -3.994 -0.282 ----- 1.727 0.499 -0.133 RESID 432 (L): -2.170 0.133 ----- 1.401 1.253 -0.309 RESID 433 (P): ----- -0.010 ----- 0.789 0.902 ----- RESID 434 (E): 6.255 -0.393 ----- 3.003 -0.296 0.998 RESID 435 (L): -0.997 ----- ----- 0.024 1.910 -0.273 RESID 436 (L): 6.866 ----- ----- 0.370 1.741 0.227 RESID 437 (R): 1.724 ----- ----- 1.048 1.781 0.619 RESID 444 (G): ----- ----- ----- 1.655 ----- ----- RESID 445 (D): 1.139 0.044 ----- 1.532 1.183 0.248 RESID 446 (L): 2.709 ----- ----- 1.886 0.524 -0.050 RESID 447 (P): ----- -0.237 ----- 2.960 -0.997 ----- RESID 448 (K): 2.471 -0.198 ----- -0.116 1.681 -0.277 RESID 449 (F): -0.825 0.260 ----- -0.517 1.836 -0.058 RESID 450 (I): 4.696 0.148 ----- -0.334 2.097 0.018 RESID 451 (E): 3.224 -0.159 ----- 0.876 1.671 0.209 RESID 452 (E): 0.232 -0.104 ----- 1.102 1.453 0.117 RESID 453 (T): 0.815 0.022 ----- 1.079 1.203 0.356 RESID 454 (E): 2.535 0.225 ----- 0.598 1.064 -0.190 RESID 455 (K): 0.944 0.049 ----- 2.812 1.556 0.655 RESID 456 (K): -1.081 -0.028 ----- 1.257 1.386 -0.268 RESID 457 (R): 0.673 -0.003 ----- 2.157 1.903 0.550 RESID 458 (I): 0.739 -0.115 ----- 2.538 1.964 0.261 RESID 459 (I): 0.620 -0.079 ----- 2.278 1.181 -0.006 RESID 460 (E): -1.606 0.134 ----- 1.095 1.247 0.322 RESID 461 (A): -0.395 0.031 ----- 1.184 1.521 -0.247 RESID 462 (L): 0.343 -0.491 ----- 1.124 -0.876 0.273 RESID 463 (E): 2.244 0.399 ----- 1.915 1.163 0.612 RESID 464 (K): 1.113 0.073 ----- 1.416 1.541 0.291 RESID 465 (T): -2.515 0.171 ----- 0.163 1.400 -0.322 RESID 466 (G): 2.418 ----- ----- 3.791 ----- 0.085 RESID 467 (Y): -1.799 -0.776 ----- 1.796 -0.658 1.335 RESID 468 (V): 0.732 0.111 ----- 1.643 -0.286 -0.226 RESID 469 (K): 3.163 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 0.466 ----- ----- RESID 471 (R): 0.783 0.169 ----- 0.647 1.778 -1.510 RESID 472 (A): 3.330 -0.248 ----- 1.677 0.379 0.220 RESID 473 (A): -3.061 -0.125 ----- 1.937 -0.670 0.361 RESID 474 (K): -1.384 0.178 ----- 0.948 1.236 -0.789 RESID 475 (L): -0.183 0.055 ----- 1.684 1.029 -0.251 RESID 476 (L): -0.237 -0.016 ----- 0.540 2.612 -0.605 RESID 477 (G): 4.699 ----- ----- 2.193 ----- 0.036 RESID 478 (Y): 1.354 0.403 ----- 0.046 2.313 0.107 RESID 479 (T): -2.871 -0.007 ----- 1.506 ----- 0.289 RESID 480 (L): -0.996 -0.273 ----- 1.603 0.156 0.102 RESID 481 (R): -0.810 0.034 ----- 1.097 1.862 0.586 RESID 482 (Q): 2.515 -0.097 ----- 0.851 1.855 -0.455 RESID 483 (L): -0.537 -0.020 ----- 1.081 0.691 -0.380 RESID 484 (D): 1.847 0.179 ----- 1.480 0.754 0.716 RESID 485 (Y): -0.723 0.113 ----- 0.267 0.707 0.043 RESID 486 (R): 0.978 -0.552 ----- 1.365 1.045 -0.484 RESID 487 (I): 0.307 -0.191 ----- 3.347 2.525 0.067 RESID 488 (K): 0.401 0.082 ----- 1.355 1.166 -0.646 RESID 489 (K): 4.451 -0.113 ----- 2.163 1.714 0.719 RESID 490 (Y): -1.530 0.374 ----- -1.192 0.216 0.042 RESID 491 (G): 2.276 ----- ----- 2.553 ----- 0.364 RESID 492 (I): 2.966 -0.187 ----- 1.257 1.512 0.140 RESID 493 (E): 7.232 -0.181 ----- 1.190 0.435 0.289 RESID 494 (L): 10.862 -0.107 ----- 0.924 -2.257 0.623 RESID 495 (K): 1.029 -0.435 ----- 1.732 1.948 -1.619 RESID 496 (K): -2.046 0.036 ----- 1.316 0.789 -0.272 DATA CS_STAT_INFO N RMS: 2.942 ppm Count: 56 Average Difference: -1.088 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 59 Average Difference: -0.010 +/- 0.261 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: 1.622 ppm Count: 60 Average Difference: -1.332 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 1.428 ppm Count: 54 Average Difference: -1.070 +/- 0.956 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 55 Average Difference: -0.046 +/- 0.522 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.179 0.277 RESID 430 (S): CA 59.810 59.810 58.962 0.848 RESID 430 (S): CB 65.000 65.000 61.638 3.362 RESID 431 (E): N 123.000 123.000 117.285 5.715 RESID 431 (E): HA 4.285 4.285 3.971 0.314 RESID 431 (E): CA 57.560 57.560 56.985 0.575 RESID 431 (E): CB 31.560 31.560 28.969 2.591 RESID 431 (E): H 8.334 8.334 8.368 -0.034 RESID 432 (L): N 124.600 124.600 119.880 4.720 RESID 432 (L): HA 4.655 4.655 4.454 0.201 RESID 432 (L): CA 54.740 54.740 54.009 0.731 RESID 432 (L): CB 42.960 42.960 41.855 1.105 RESID 432 (L): H 8.203 8.203 7.645 0.558 RESID 433 (P): HA 4.392 4.392 4.479 -0.087 RESID 433 (P): CA 64.730 64.730 62.690 2.040 RESID 433 (P): CB 33.210 33.210 32.668 0.542 RESID 434 (E): N 120.800 120.800 116.791 4.009 RESID 434 (E): HA 4.123 4.123 4.550 -0.427 RESID 434 (E): CA 59.170 59.170 56.109 3.061 RESID 434 (E): CB 30.950 30.950 29.581 1.369 RESID 434 (E): H 8.605 8.605 8.540 0.065 RESID 435 (L): N 121.600 121.600 119.600 2.000 RESID 435 (L): CA 57.510 57.510 57.529 -0.019 RESID 435 (L): CB 43.290 43.290 41.543 1.747 RESID 435 (L): H 8.099 8.099 7.835 0.264 RESID 436 (L): N 121.100 121.100 115.892 5.208 RESID 436 (L): CA 57.040 57.040 57.338 -0.298 RESID 436 (L): CB 43.210 43.210 40.621 2.589 RESID 436 (L): H 7.900 7.900 7.755 0.145 RESID 437 (R): N 120.900 120.900 116.320 4.580 RESID 437 (R): CA 58.020 58.020 57.733 0.287 RESID 437 (R): CB 31.720 31.720 30.337 1.383 RESID 437 (R): H 7.966 7.966 7.990 -0.024 RESID 444 (G): CA 46.440 46.440 45.944 0.496 RESID 445 (D): N 121.100 121.100 121.826 -0.726 RESID 445 (D): HA 4.688 4.688 4.733 -0.045 RESID 445 (D): CA 55.450 55.450 54.327 1.123 RESID 445 (D): CB 42.980 42.980 39.398 3.582 RESID 445 (D): H 8.193 8.193 8.455 -0.262 RESID 446 (L): N 124.200 124.200 123.499 0.701 RESID 446 (L): CA 55.260 55.260 53.560 1.700 RESID 446 (L): CB 42.680 42.680 43.449 -0.769 RESID 446 (L): H 8.269 8.269 7.756 0.513 RESID 447 (P): HA 4.390 4.390 4.808 -0.418 RESID 447 (P): CA 65.130 65.130 62.437 2.693 RESID 447 (P): CB 31.710 31.710 32.702 -0.992 RESID 448 (K): N 121.200 121.200 118.267 2.933 RESID 448 (K): HA 4.224 4.224 4.379 -0.155 RESID 448 (K): CA 58.600 58.600 59.054 -0.454 RESID 448 (K): CB 33.850 33.850 31.931 1.919 RESID 448 (K): H 8.322 8.322 8.673 -0.351 RESID 449 (F): N 120.500 120.500 121.473 -0.973 RESID 449 (F): HA 4.617 4.617 4.380 0.237 RESID 449 (F): CA 59.990 59.990 59.936 0.054 RESID 449 (F): CB 40.270 40.270 38.495 1.775 RESID 449 (F): H 8.136 8.136 8.304 -0.168 RESID 450 (I): N 123.100 123.100 118.538 4.562 RESID 450 (I): HA 3.954 3.954 3.539 0.415 RESID 450 (I): CA 63.730 63.730 64.541 -0.811 RESID 450 (I): CB 39.190 39.190 37.884 1.306 RESID 450 (I): H 8.059 8.059 8.068 -0.009 RESID 451 (E): N 123.400 123.400 120.045 3.355 RESID 451 (E): HA 4.078 4.078 4.164 -0.086 RESID 451 (E): CA 60.230 60.230 59.215 1.016 RESID 451 (E): CB 30.800 30.800 29.061 1.739 RESID 451 (E): H 8.198 8.198 7.931 0.267 RESID 452 (E): N 120.100 120.100 119.969 0.131 RESID 452 (E): HA 4.012 4.012 4.073 -0.061 RESID 452 (E): CA 60.020 60.020 59.109 0.910 RESID 452 (E): CB 30.840 30.840 29.634 1.206 RESID 452 (E): H 8.392 8.392 8.265 0.127 RESID 453 (T): N 115.700 115.700 114.935 0.765 RESID 453 (T): HA 3.940 3.940 3.916 0.024 RESID 453 (T): CA 66.710 66.710 65.541 1.169 RESID 453 (T): CB 69.880 69.880 68.631 1.249 RESID 453 (T): H 7.888 7.888 7.563 0.325 RESID 454 (E): N 124.200 124.200 121.600 2.600 RESID 454 (E): HA 4.132 4.132 3.886 0.246 RESID 454 (E): CA 60.460 60.460 59.637 0.823 RESID 454 (E): CB 30.620 30.620 29.576 1.044 RESID 454 (E): H 8.179 8.179 8.367 -0.188 RESID 455 (K): N 119.800 119.800 118.999 0.801 RESID 455 (K): HA 3.472 3.472 3.426 0.046 RESID 455 (K): CA 61.720 61.720 58.982 2.738 RESID 455 (K): CB 33.550 33.550 31.838 1.712 RESID 455 (K): H 7.968 7.968 7.318 0.650 RESID 456 (K): N 117.200 117.200 118.305 -1.105 RESID 456 (K): HA 3.912 3.912 3.962 -0.050 RESID 456 (K): CA 60.820 60.820 59.564 1.256 RESID 456 (K): CB 33.580 33.580 32.210 1.370 RESID 456 (K): H 7.573 7.573 7.832 -0.259 RESID 457 (R): N 120.200 120.200 119.485 0.715 RESID 457 (R): HA 4.070 4.070 4.089 -0.019 RESID 457 (R): CA 60.510 60.510 58.391 2.119 RESID 457 (R): CB 31.650 31.650 29.780 1.870 RESID 457 (R): H 7.951 7.951 7.475 0.476 RESID 458 (I): N 121.200 121.200 120.532 0.668 RESID 458 (I): HA 3.711 3.711 3.870 -0.159 RESID 458 (I): CA 66.830 66.830 64.028 2.802 RESID 458 (I): CB 39.040 39.040 37.115 1.925 RESID 458 (I): H 8.331 8.331 8.089 0.242 RESID 459 (I): N 121.200 121.200 120.750 0.450 RESID 459 (I): HA 3.525 3.525 3.626 -0.101 RESID 459 (I): CA 67.790 67.790 65.563 2.227 RESID 459 (I): CB 39.390 39.390 38.237 1.153 RESID 459 (I): H 8.247 8.247 8.279 -0.032 RESID 460 (E): N 118.800 118.800 120.370 -1.570 RESID 460 (E): HA 4.005 4.005 3.893 0.112 RESID 460 (E): CA 61.010 61.010 59.915 1.095 RESID 460 (E): CB 30.740 30.740 29.509 1.231 RESID 460 (E): H 8.270 8.270 8.028 0.242 RESID 461 (A): N 121.800 121.800 122.391 -0.591 RESID 461 (A): HA 4.048 4.048 4.022 0.026 RESID 461 (A): CA 56.180 56.180 55.044 1.136 RESID 461 (A): CB 19.800 19.800 18.281 1.519 RESID 461 (A): H 7.863 7.863 8.002 -0.139 RESID 462 (L): N 120.000 120.000 119.618 0.382 RESID 462 (L): HA 3.459 3.459 3.965 -0.506 RESID 462 (L): CA 59.000 59.000 57.935 1.065 RESID 462 (L): CB 41.010 41.010 41.908 -0.898 RESID 462 (L): H 8.389 8.389 8.178 0.211 RESID 463 (E): N 120.700 120.700 118.429 2.271 RESID 463 (E): HA 3.818 3.818 3.484 0.334 RESID 463 (E): CA 61.200 61.200 59.330 1.870 RESID 463 (E): CB 30.290 30.290 29.142 1.148 RESID 463 (E): H 8.758 8.758 8.190 0.568 RESID 464 (K): N 118.800 118.800 117.121 1.679 RESID 464 (K): HA 4.163 4.163 4.103 0.060 RESID 464 (K): CA 59.900 59.900 58.427 1.473 RESID 464 (K): CB 34.010 34.010 32.691 1.319 RESID 464 (K): H 8.168 8.168 8.002 0.166 RESID 465 (T): N 106.700 106.700 106.518 0.182 RESID 465 (T): HA 4.493 4.493 4.407 0.086 RESID 465 (T): CA 61.850 61.850 62.315 -0.465 RESID 465 (T): CB 71.080 71.080 70.565 0.515 RESID 465 (T): H 7.440 7.440 7.736 -0.296 RESID 466 (G): N 112.200 112.200 110.506 1.694 RESID 466 (G): CA 48.700 48.700 44.902 3.798 RESID 466 (G): H 7.665 7.665 7.634 0.031 RESID 467 (Y): N 112.200 112.200 113.245 -1.045 RESID 467 (Y): HA 3.168 3.168 3.997 -0.829 RESID 467 (Y): CA 61.450 61.450 59.460 1.990 RESID 467 (Y): CB 35.440 35.440 36.332 -0.892 RESID 467 (Y): H 9.465 9.465 8.236 1.229 RESID 468 (V): N 119.100 119.100 119.140 -0.040 RESID 468 (V): HA 4.228 4.228 4.173 0.055 RESID 468 (V): CA 63.490 63.490 61.680 1.810 RESID 468 (V): CB 32.400 32.400 32.796 -0.396 RESID 468 (V): H 6.992 6.992 7.283 -0.291 RESID 469 (K): N 130.500 130.500 129.619 0.881 RESID 470 (S): CA 62.760 62.760 62.921 -0.161 RESID 471 (R): N 122.000 122.000 121.229 0.771 RESID 471 (R): HA 4.234 4.234 4.036 0.198 RESID 471 (R): CA 59.580 59.580 59.089 0.491 RESID 471 (R): CB 31.750 31.750 29.902 1.847 RESID 471 (R): H 6.879 6.879 8.290 -1.411 RESID 472 (A): N 125.100 125.100 121.943 3.157 RESID 472 (A): HA 3.811 3.811 3.995 -0.184 RESID 472 (A): CA 56.650 56.650 55.156 1.494 RESID 472 (A): CB 18.610 18.610 18.213 0.397 RESID 472 (A): H 8.254 8.254 8.240 0.014 RESID 473 (A): N 118.900 118.900 121.530 -2.630 RESID 473 (A): HA 3.827 3.827 3.951 -0.124 RESID 473 (A): CA 57.350 57.350 55.391 1.959 RESID 473 (A): CB 17.900 17.900 18.436 -0.536 RESID 473 (A): H 8.804 8.804 8.428 0.376 RESID 474 (K): N 116.800 116.800 118.907 -2.107 RESID 474 (K): HA 4.166 4.166 3.999 0.167 RESID 474 (K): CA 59.880 59.880 58.979 0.901 RESID 474 (K): CB 33.380 33.380 32.200 1.180 RESID 474 (K): H 7.070 7.070 7.874 -0.804 RESID 475 (L): N 120.400 120.400 120.480 -0.080 RESID 475 (L): HA 4.079 4.079 4.046 0.033 RESID 475 (L): CA 58.980 58.980 57.312 1.668 RESID 475 (L): CB 43.390 43.390 42.463 0.927 RESID 475 (L): H 7.569 7.569 8.036 -0.467 RESID 476 (L): N 117.100 117.100 117.438 -0.338 RESID 476 (L): HA 3.968 3.968 3.991 -0.023 RESID 476 (L): CA 56.300 56.300 55.629 0.671 RESID 476 (L): CB 44.840 44.840 42.170 2.670 RESID 476 (L): H 7.565 7.565 8.141 -0.576 RESID 477 (G): N 108.100 108.100 104.916 3.184 RESID 477 (G): CA 46.980 46.980 45.005 1.975 RESID 477 (G): H 7.797 7.797 7.653 0.144 RESID 478 (Y): N 119.700 119.700 118.435 1.265 RESID 478 (Y): HA 5.340 5.340 4.854 0.486 RESID 478 (Y): CA 54.850 54.850 54.980 -0.130 RESID 478 (Y): CB 42.680 42.680 40.117 2.563 RESID 478 (Y): H 8.081 8.081 7.886 0.195 RESID 479 (T): N 110.800 110.800 114.583 -3.783 RESID 479 (T): HA 4.528 4.528 4.574 -0.046 RESID 479 (T): CA 61.880 61.880 60.368 1.512 RESID 479 (T): H 8.516 8.516 8.314 0.202 RESID 480 (L): N 123.500 123.500 123.778 -0.278 RESID 480 (L): HA 3.916 3.916 4.210 -0.294 RESID 480 (L): CA 59.780 59.780 57.982 1.798 RESID 480 (L): CB 42.060 42.060 41.847 0.213 RESID 480 (L): H 8.847 8.847 8.851 -0.004 RESID 481 (R): N 118.200 118.200 119.108 -0.908 RESID 481 (R): HA 4.130 4.130 4.030 0.100 RESID 481 (R): CA 60.510 60.510 59.387 1.123 RESID 481 (R): CB 31.150 31.150 29.196 1.954 RESID 481 (R): H 8.280 8.280 7.945 0.335 RESID 482 (Q): N 120.100 120.100 117.581 2.519 RESID 482 (Q): HA 3.989 3.989 4.086 -0.097 RESID 482 (Q): CA 59.610 59.610 58.755 0.855 RESID 482 (Q): CB 29.800 29.800 27.967 1.833 RESID 482 (Q): H 7.773 7.773 8.222 -0.449 RESID 483 (L): N 121.000 121.000 121.256 -0.256 RESID 483 (L): HA 4.033 4.033 4.051 -0.018 RESID 483 (L): CA 59.510 59.510 58.418 1.092 RESID 483 (L): CB 42.500 42.500 41.880 0.620 RESID 483 (L): H 8.362 8.362 8.725 -0.363 RESID 484 (D): N 120.800 120.800 119.012 1.788 RESID 484 (D): HA 4.442 4.442 4.281 0.161 RESID 484 (D): CA 59.050 59.050 57.417 1.633 RESID 484 (D): CB 41.540 41.540 40.749 0.791 RESID 484 (D): H 8.776 8.776 8.082 0.694 RESID 485 (Y): N 119.900 119.900 120.015 -0.115 RESID 485 (Y): HA 4.222 4.222 4.093 0.129 RESID 485 (Y): CA 62.140 62.140 61.930 0.210 RESID 485 (Y): CB 39.280 39.280 38.432 0.848 RESID 485 (Y): H 8.033 8.033 8.115 -0.082 RESID 486 (R): N 119.500 119.500 118.820 0.680 RESID 486 (R): HA 3.448 3.448 3.909 -0.461 RESID 486 (R): CA 60.270 60.270 59.424 0.846 RESID 486 (R): CB 31.150 31.150 29.960 1.190 RESID 486 (R): H 7.625 7.625 7.984 -0.359 RESID 487 (I): N 121.100 121.100 120.617 0.483 RESID 487 (I): HA 3.641 3.641 3.796 -0.155 RESID 487 (I): CA 67.590 67.590 64.199 3.391 RESID 487 (I): CB 39.320 39.320 37.030 2.290 RESID 487 (I): H 8.779 8.779 8.415 0.364 RESID 488 (K): N 118.600 118.600 118.561 0.039 RESID 488 (K): HA 4.100 4.100 4.011 0.089 RESID 488 (K): CA 60.010 60.010 58.661 1.349 RESID 488 (K): CB 33.310 33.310 32.186 1.124 RESID 488 (K): H 7.396 7.396 8.074 -0.678 RESID 489 (K): N 122.200 122.200 117.675 4.525 RESID 489 (K): HA 3.731 3.731 3.862 -0.131 RESID 489 (K): CA 60.130 60.130 57.967 2.163 RESID 489 (K): CB 34.040 34.040 32.288 1.752 RESID 489 (K): H 8.209 8.209 7.722 0.487 RESID 490 (Y): N 113.900 113.900 115.566 -1.666 RESID 490 (Y): HA 4.852 4.852 4.446 0.406 RESID 490 (Y): CA 57.110 57.110 58.207 -1.097 RESID 490 (Y): CB 39.240 39.240 38.824 0.416 RESID 490 (Y): H 8.039 8.039 7.939 0.100 RESID 491 (G): N 110.900 110.900 108.762 2.138 RESID 491 (G): CA 48.390 48.390 45.959 2.431 RESID 491 (G): H 7.739 7.739 7.386 0.353 RESID 492 (I): N 121.300 121.300 117.469 3.831 RESID 492 (I): HA 3.863 3.863 4.068 -0.205 RESID 492 (I): CA 63.210 63.210 61.392 1.818 RESID 492 (I): CB 40.420 40.420 39.016 1.404 RESID 492 (I): H 7.974 7.974 7.688 0.286 RESID 493 (E): N 129.000 129.000 122.447 6.553 RESID 493 (E): HA 4.285 4.285 4.801 -0.516 RESID 493 (E): CA 56.560 56.560 55.338 1.222 RESID 493 (E): CB 31.860 31.860 31.511 0.349 RESID 493 (E): H 8.645 8.645 8.395 0.250 RESID 494 (L): N 125.600 125.600 115.537 10.063 RESID 494 (L): HA 4.492 4.492 4.529 -0.037 RESID 494 (L): CA 55.350 55.350 54.359 0.991 RESID 494 (L): CB 42.430 42.430 44.447 -2.017 RESID 494 (L): H 8.535 8.535 7.972 0.563 RESID 495 (K): N 123.100 123.100 122.090 1.010 RESID 495 (K): HA 3.991 3.991 4.415 -0.424 RESID 495 (K): CA 56.850 56.850 55.584 1.266 RESID 495 (K): CB 34.550 34.550 32.915 1.635 RESID 495 (K): H 6.202 6.202 7.908 -1.706 RESID 496 (K): N 122.300 122.300 125.316 -3.016 RESID 496 (K): HA 4.228 4.228 4.614 -0.386 RESID 496 (K): CA 56.820 56.820 55.144 1.676 RESID 496 (K): CB 34.610 34.610 34.568 0.042 RESID 496 (K): H 7.926 7.926 8.409 -0.483 N HA C CA CB H RESID 431 (E): 5.715 0.314 ----- 0.575 2.591 -0.034 RESID 432 (L): 4.720 0.201 ----- 0.731 1.105 0.558 RESID 433 (P): ----- -0.087 ----- 2.040 0.542 ----- RESID 434 (E): 4.009 -0.427 ----- 3.061 1.369 0.065 RESID 435 (L): 2.000 ----- ----- -0.019 1.747 0.264 RESID 436 (L): 5.208 ----- ----- -0.298 2.589 0.145 RESID 437 (R): 4.580 ----- ----- 0.287 1.383 -0.024 RESID 444 (G): ----- ----- ----- 0.496 ----- ----- RESID 445 (D): -0.726 -0.045 ----- 1.123 3.582 -0.262 RESID 446 (L): 0.701 ----- ----- 1.700 -0.769 0.513 RESID 447 (P): ----- -0.418 ----- 2.693 -0.992 ----- RESID 448 (K): 2.933 -0.155 ----- -0.454 1.919 -0.351 RESID 449 (F): -0.973 0.237 ----- 0.054 1.775 -0.168 RESID 450 (I): 4.562 0.415 ----- -0.811 1.306 -0.009 RESID 451 (E): 3.355 -0.086 ----- 1.016 1.739 0.267 RESID 452 (E): 0.131 -0.061 ----- 0.910 1.206 0.127 RESID 453 (T): 0.765 0.024 ----- 1.169 1.249 0.325 RESID 454 (E): 2.600 0.246 ----- 0.823 1.044 -0.188 RESID 455 (K): 0.801 0.046 ----- 2.738 1.712 0.650 RESID 456 (K): -1.105 -0.050 ----- 1.256 1.370 -0.259 RESID 457 (R): 0.715 -0.019 ----- 2.119 1.870 0.476 RESID 458 (I): 0.668 -0.159 ----- 2.802 1.925 0.242 RESID 459 (I): 0.450 -0.101 ----- 2.227 1.153 -0.032 RESID 460 (E): -1.570 0.112 ----- 1.095 1.231 0.242 RESID 461 (A): -0.591 0.026 ----- 1.136 1.519 -0.139 RESID 462 (L): 0.382 -0.506 ----- 1.065 -0.898 0.211 RESID 463 (E): 2.271 0.334 ----- 1.870 1.148 0.568 RESID 464 (K): 1.679 0.060 ----- 1.473 1.319 0.166 RESID 465 (T): 0.182 0.086 ----- -0.465 0.515 -0.296 RESID 466 (G): 1.694 ----- ----- 3.798 ----- 0.031 RESID 467 (Y): -1.045 -0.829 ----- 1.990 -0.892 1.229 RESID 468 (V): -0.040 0.055 ----- 1.810 -0.396 -0.291 RESID 469 (K): 0.881 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- -0.161 ----- ----- RESID 471 (R): 0.771 0.198 ----- 0.491 1.847 -1.411 RESID 472 (A): 3.157 -0.184 ----- 1.494 0.397 0.014 RESID 473 (A): -2.630 -0.124 ----- 1.959 -0.536 0.376 RESID 474 (K): -2.107 0.167 ----- 0.901 1.180 -0.804 RESID 475 (L): -0.080 0.033 ----- 1.668 0.927 -0.467 RESID 476 (L): -0.338 -0.023 ----- 0.671 2.670 -0.576 RESID 477 (G): 3.184 ----- ----- 1.975 ----- 0.144 RESID 478 (Y): 1.265 0.486 ----- -0.130 2.563 0.195 RESID 479 (T): -3.783 -0.046 ----- 1.512 ----- 0.202 RESID 480 (L): -0.278 -0.294 ----- 1.798 0.213 -0.004 RESID 481 (R): -0.908 0.100 ----- 1.123 1.954 0.335 RESID 482 (Q): 2.519 -0.097 ----- 0.855 1.833 -0.449 RESID 483 (L): -0.256 -0.018 ----- 1.092 0.620 -0.363 RESID 484 (D): 1.788 0.161 ----- 1.633 0.791 0.694 RESID 485 (Y): -0.115 0.129 ----- 0.210 0.848 -0.082 RESID 486 (R): 0.680 -0.461 ----- 0.846 1.190 -0.359 RESID 487 (I): 0.483 -0.155 ----- 3.391 2.290 0.364 RESID 488 (K): 0.039 0.089 ----- 1.349 1.124 -0.678 RESID 489 (K): 4.525 -0.131 ----- 2.163 1.752 0.487 RESID 490 (Y): -1.666 0.406 ----- -1.097 0.416 0.100 RESID 491 (G): 2.138 ----- ----- 2.431 ----- 0.353 RESID 492 (I): 3.831 -0.205 ----- 1.818 1.404 0.286 RESID 493 (E): 6.553 -0.516 ----- 1.222 0.349 0.250 RESID 494 (L): 10.063 -0.037 ----- 0.991 -2.017 0.563 RESID 495 (K): 1.010 -0.424 ----- 1.266 1.635 -1.706 RESID 496 (K): -3.016 -0.386 ----- 1.676 0.042 -0.483 DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 56 Average Difference: -1.282 +/- 2.544 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 59 Average Difference: -0.016 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.586 ppm Count: 60 Average Difference: -1.233 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.576 ppm Count: 54 Average Difference: -1.145 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 55 Average Difference: -0.018 +/- 0.492 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.537 -0.081 RESID 430 (S): CA 59.810 59.810 58.260 1.550 RESID 430 (S): CB 65.000 65.000 64.203 0.797 RESID 431 (E): N 123.000 123.000 123.112 -0.112 RESID 431 (E): HA 4.285 4.285 4.312 -0.027 RESID 431 (E): CA 57.560 57.560 57.556 0.004 RESID 431 (E): CB 31.560 31.560 29.828 1.732 RESID 431 (E): H 8.334 8.334 8.519 -0.185 RESID 432 (L): N 124.600 124.600 121.466 3.134 RESID 432 (L): HA 4.655 4.655 4.688 -0.033 RESID 432 (L): CA 54.740 54.740 52.696 2.044 RESID 432 (L): CB 42.960 42.960 42.032 0.928 RESID 432 (L): H 8.203 8.203 7.697 0.506 RESID 433 (P): HA 4.392 4.392 4.488 -0.096 RESID 433 (P): CA 64.730 64.730 62.448 2.282 RESID 433 (P): CB 33.210 33.210 32.465 0.745 RESID 434 (E): N 120.800 120.800 117.492 3.308 RESID 434 (E): HA 4.123 4.123 4.532 -0.409 RESID 434 (E): CA 59.170 59.170 55.989 3.181 RESID 434 (E): CB 30.950 30.950 29.007 1.943 RESID 434 (E): H 8.605 8.605 8.480 0.125 RESID 435 (L): N 121.600 121.600 117.430 4.170 RESID 435 (L): CA 57.510 57.510 57.476 0.034 RESID 435 (L): CB 43.290 43.290 41.478 1.812 RESID 435 (L): H 8.099 8.099 7.948 0.151 RESID 436 (L): N 121.100 121.100 118.564 2.536 RESID 436 (L): CA 57.040 57.040 58.231 -1.191 RESID 436 (L): CB 43.210 43.210 41.264 1.946 RESID 436 (L): H 7.900 7.900 7.781 0.119 RESID 437 (R): N 120.900 120.900 118.368 2.532 RESID 437 (R): CA 58.020 58.020 58.084 -0.064 RESID 437 (R): CB 31.720 31.720 30.743 0.977 RESID 437 (R): H 7.966 7.966 7.551 0.415 RESID 444 (G): CA 46.440 46.440 45.307 1.133 RESID 445 (D): N 121.100 121.100 120.960 0.140 RESID 445 (D): HA 4.688 4.688 4.627 0.061 RESID 445 (D): CA 55.450 55.450 55.106 0.344 RESID 445 (D): CB 42.980 42.980 42.121 0.859 RESID 445 (D): H 8.193 8.193 8.306 -0.113 RESID 446 (L): N 124.200 124.200 117.455 6.745 RESID 446 (L): CA 55.260 55.260 52.846 2.414 RESID 446 (L): CB 42.680 42.680 42.394 0.286 RESID 446 (L): H 8.269 8.269 8.074 0.195 RESID 447 (P): HA 4.390 4.390 4.617 -0.227 RESID 447 (P): CA 65.130 65.130 62.157 2.973 RESID 447 (P): CB 31.710 31.710 32.939 -1.229 RESID 448 (K): N 121.200 121.200 119.343 1.857 RESID 448 (K): HA 4.224 4.224 4.181 0.043 RESID 448 (K): CA 58.600 58.600 59.456 -0.856 RESID 448 (K): CB 33.850 33.850 31.875 1.975 RESID 448 (K): H 8.322 8.322 8.518 -0.196 RESID 449 (F): N 120.500 120.500 117.901 2.599 RESID 449 (F): HA 4.617 4.617 4.231 0.386 RESID 449 (F): CA 59.990 59.990 61.390 -1.400 RESID 449 (F): CB 40.270 40.270 38.365 1.905 RESID 449 (F): H 8.136 8.136 8.079 0.057 RESID 450 (I): N 123.100 123.100 119.697 3.403 RESID 450 (I): HA 3.954 3.954 3.862 0.092 RESID 450 (I): CA 63.730 63.730 63.360 0.370 RESID 450 (I): CB 39.190 39.190 37.202 1.988 RESID 450 (I): H 8.059 8.059 7.776 0.283 RESID 451 (E): N 123.400 123.400 120.082 3.318 RESID 451 (E): HA 4.078 4.078 4.194 -0.116 RESID 451 (E): CA 60.230 60.230 59.294 0.936 RESID 451 (E): CB 30.800 30.800 29.121 1.679 RESID 451 (E): H 8.198 8.198 8.089 0.109 RESID 452 (E): N 120.100 120.100 120.135 -0.035 RESID 452 (E): HA 4.012 4.012 4.100 -0.088 RESID 452 (E): CA 60.020 60.020 58.893 1.127 RESID 452 (E): CB 30.840 30.840 29.414 1.426 RESID 452 (E): H 8.392 8.392 8.321 0.071 RESID 453 (T): N 115.700 115.700 115.192 0.508 RESID 453 (T): HA 3.940 3.940 4.052 -0.112 RESID 453 (T): CA 66.710 66.710 65.974 0.736 RESID 453 (T): CB 69.880 69.880 68.715 1.165 RESID 453 (T): H 7.888 7.888 7.765 0.123 RESID 454 (E): N 124.200 124.200 121.682 2.518 RESID 454 (E): HA 4.132 4.132 4.001 0.131 RESID 454 (E): CA 60.460 60.460 59.636 0.824 RESID 454 (E): CB 30.620 30.620 29.672 0.948 RESID 454 (E): H 8.179 8.179 8.448 -0.269 RESID 455 (K): N 119.800 119.800 118.990 0.810 RESID 455 (K): HA 3.472 3.472 3.545 -0.073 RESID 455 (K): CA 61.720 61.720 58.801 2.919 RESID 455 (K): CB 33.550 33.550 31.872 1.679 RESID 455 (K): H 7.968 7.968 7.331 0.637 RESID 456 (K): N 117.200 117.200 118.562 -1.362 RESID 456 (K): HA 3.912 3.912 3.945 -0.033 RESID 456 (K): CA 60.820 60.820 59.625 1.195 RESID 456 (K): CB 33.580 33.580 32.230 1.351 RESID 456 (K): H 7.573 7.573 7.914 -0.341 RESID 457 (R): N 120.200 120.200 119.267 0.933 RESID 457 (R): HA 4.070 4.070 4.118 -0.048 RESID 457 (R): CA 60.510 60.510 58.430 2.080 RESID 457 (R): CB 31.650 31.650 29.807 1.843 RESID 457 (R): H 7.951 7.951 7.562 0.389 RESID 458 (I): N 121.200 121.200 120.487 0.713 RESID 458 (I): HA 3.711 3.711 3.842 -0.131 RESID 458 (I): CA 66.830 66.830 64.684 2.146 RESID 458 (I): CB 39.040 39.040 37.155 1.885 RESID 458 (I): H 8.331 8.331 8.140 0.191 RESID 459 (I): N 121.200 121.200 120.402 0.798 RESID 459 (I): HA 3.525 3.525 3.634 -0.109 RESID 459 (I): CA 67.790 67.790 65.508 2.281 RESID 459 (I): CB 39.390 39.390 38.221 1.169 RESID 459 (I): H 8.247 8.247 8.300 -0.053 RESID 460 (E): N 118.800 118.800 120.564 -1.764 RESID 460 (E): HA 4.005 4.005 3.900 0.105 RESID 460 (E): CA 61.010 61.010 59.968 1.042 RESID 460 (E): CB 30.740 30.740 29.518 1.222 RESID 460 (E): H 8.270 8.270 7.975 0.295 RESID 461 (A): N 121.800 121.800 122.125 -0.325 RESID 461 (A): HA 4.048 4.048 4.053 -0.005 RESID 461 (A): CA 56.180 56.180 54.997 1.183 RESID 461 (A): CB 19.800 19.800 18.325 1.476 RESID 461 (A): H 7.863 7.863 8.352 -0.489 RESID 462 (L): N 120.000 120.000 119.825 0.175 RESID 462 (L): HA 3.459 3.459 3.979 -0.520 RESID 462 (L): CA 59.000 59.000 57.952 1.048 RESID 462 (L): CB 41.010 41.010 41.980 -0.970 RESID 462 (L): H 8.389 8.389 8.171 0.218 RESID 463 (E): N 120.700 120.700 118.415 2.285 RESID 463 (E): HA 3.818 3.818 3.464 0.354 RESID 463 (E): CA 61.200 61.200 59.324 1.876 RESID 463 (E): CB 30.290 30.290 29.173 1.117 RESID 463 (E): H 8.758 8.758 8.202 0.556 RESID 464 (K): N 118.800 118.800 117.700 1.100 RESID 464 (K): HA 4.163 4.163 4.107 0.056 RESID 464 (K): CA 59.900 59.900 58.481 1.419 RESID 464 (K): CB 34.010 34.010 32.533 1.477 RESID 464 (K): H 8.168 8.168 7.895 0.273 RESID 465 (T): N 106.700 106.700 108.043 -1.343 RESID 465 (T): HA 4.493 4.493 4.306 0.187 RESID 465 (T): CA 61.850 61.850 62.656 -0.806 RESID 465 (T): CB 71.080 71.080 70.206 0.874 RESID 465 (T): H 7.440 7.440 7.678 -0.238 RESID 466 (G): N 112.200 112.200 110.641 1.559 RESID 466 (G): CA 48.700 48.700 44.588 4.112 RESID 466 (G): H 7.665 7.665 7.654 0.011 RESID 467 (Y): N 112.200 112.200 114.480 -2.280 RESID 467 (Y): HA 3.168 3.168 4.042 -0.874 RESID 467 (Y): CA 61.450 61.450 59.274 2.176 RESID 467 (Y): CB 35.440 35.440 35.600 -0.160 RESID 467 (Y): H 9.465 9.465 8.275 1.190 RESID 468 (V): N 119.100 119.100 120.287 -1.187 RESID 468 (V): HA 4.228 4.228 4.297 -0.069 RESID 468 (V): CA 63.490 63.490 60.943 2.547 RESID 468 (V): CB 32.400 32.400 33.573 -1.173 RESID 468 (V): H 6.992 6.992 7.408 -0.416 RESID 469 (K): N 130.500 130.500 128.209 2.291 RESID 470 (S): CA 62.760 62.760 61.526 1.234 RESID 471 (R): N 122.000 122.000 120.814 1.186 RESID 471 (R): HA 4.234 4.234 4.046 0.188 RESID 471 (R): CA 59.580 59.580 59.419 0.161 RESID 471 (R): CB 31.750 31.750 30.064 1.686 RESID 471 (R): H 6.879 6.879 8.316 -1.437 RESID 472 (A): N 125.100 125.100 121.255 3.845 RESID 472 (A): HA 3.811 3.811 4.091 -0.280 RESID 472 (A): CA 56.650 56.650 55.094 1.556 RESID 472 (A): CB 18.610 18.610 18.282 0.328 RESID 472 (A): H 8.254 8.254 8.642 -0.388 RESID 473 (A): N 118.900 118.900 121.957 -3.057 RESID 473 (A): HA 3.827 3.827 3.964 -0.137 RESID 473 (A): CA 57.350 57.350 55.408 1.942 RESID 473 (A): CB 17.900 17.900 18.539 -0.639 RESID 473 (A): H 8.804 8.804 7.970 0.834 RESID 474 (K): N 116.800 116.800 118.341 -1.541 RESID 474 (K): HA 4.166 4.166 4.003 0.163 RESID 474 (K): CA 59.880 59.880 58.890 0.990 RESID 474 (K): CB 33.380 33.380 32.158 1.222 RESID 474 (K): H 7.070 7.070 7.875 -0.805 RESID 475 (L): N 120.400 120.400 120.642 -0.242 RESID 475 (L): HA 4.079 4.079 4.022 0.057 RESID 475 (L): CA 58.980 58.980 57.342 1.639 RESID 475 (L): CB 43.390 43.390 42.319 1.071 RESID 475 (L): H 7.569 7.569 7.820 -0.251 RESID 476 (L): N 117.100 117.100 116.253 0.847 RESID 476 (L): HA 3.968 3.968 3.925 0.043 RESID 476 (L): CA 56.300 56.300 55.948 0.352 RESID 476 (L): CB 44.840 44.840 42.385 2.455 RESID 476 (L): H 7.565 7.565 8.118 -0.553 RESID 477 (G): N 108.100 108.100 103.023 5.077 RESID 477 (G): CA 46.980 46.980 44.712 2.268 RESID 477 (G): H 7.797 7.797 7.616 0.181 RESID 478 (Y): N 119.700 119.700 118.457 1.243 RESID 478 (Y): HA 5.340 5.340 4.948 0.392 RESID 478 (Y): CA 54.850 54.850 54.886 -0.036 RESID 478 (Y): CB 42.680 42.680 40.319 2.361 RESID 478 (Y): H 8.081 8.081 8.021 0.060 RESID 479 (T): N 110.800 110.800 113.068 -2.268 RESID 479 (T): HA 4.528 4.528 4.519 0.009 RESID 479 (T): CA 61.880 61.880 59.470 2.410 RESID 479 (T): H 8.516 8.516 8.253 0.263 RESID 480 (L): N 123.500 123.500 125.688 -2.188 RESID 480 (L): HA 3.916 3.916 4.075 -0.159 RESID 480 (L): CA 59.780 59.780 58.276 1.504 RESID 480 (L): CB 42.060 42.060 42.062 -0.002 RESID 480 (L): H 8.847 8.847 8.781 0.066 RESID 481 (R): N 118.200 118.200 119.228 -1.028 RESID 481 (R): HA 4.130 4.130 4.019 0.111 RESID 481 (R): CA 60.510 60.510 59.413 1.097 RESID 481 (R): CB 31.150 31.150 29.135 2.015 RESID 481 (R): H 8.280 8.280 7.784 0.496 RESID 482 (Q): N 120.100 120.100 117.614 2.486 RESID 482 (Q): HA 3.989 3.989 4.068 -0.079 RESID 482 (Q): CA 59.610 59.610 58.791 0.819 RESID 482 (Q): CB 29.800 29.800 27.954 1.846 RESID 482 (Q): H 7.773 7.773 8.226 -0.453 RESID 483 (L): N 121.000 121.000 121.093 -0.093 RESID 483 (L): HA 4.033 4.033 4.010 0.023 RESID 483 (L): CA 59.510 59.510 58.633 0.877 RESID 483 (L): CB 42.500 42.500 42.008 0.492 RESID 483 (L): H 8.362 8.362 8.585 -0.223 RESID 484 (D): N 120.800 120.800 119.024 1.776 RESID 484 (D): HA 4.442 4.442 4.210 0.232 RESID 484 (D): CA 59.050 59.050 57.292 1.758 RESID 484 (D): CB 41.540 41.540 40.650 0.890 RESID 484 (D): H 8.776 8.776 8.070 0.706 RESID 485 (Y): N 119.900 119.900 120.046 -0.146 RESID 485 (Y): HA 4.222 4.222 4.077 0.145 RESID 485 (Y): CA 62.140 62.140 61.954 0.186 RESID 485 (Y): CB 39.280 39.280 38.432 0.848 RESID 485 (Y): H 8.033 8.033 8.128 -0.095 RESID 486 (R): N 119.500 119.500 118.908 0.592 RESID 486 (R): HA 3.448 3.448 3.837 -0.389 RESID 486 (R): CA 60.270 60.270 59.435 0.835 RESID 486 (R): CB 31.150 31.150 29.964 1.186 RESID 486 (R): H 7.625 7.625 7.925 -0.300 RESID 487 (I): N 121.100 121.100 120.633 0.467 RESID 487 (I): HA 3.641 3.641 3.796 -0.155 RESID 487 (I): CA 67.590 67.590 64.162 3.428 RESID 487 (I): CB 39.320 39.320 36.996 2.324 RESID 487 (I): H 8.779 8.779 8.405 0.374 RESID 488 (K): N 118.600 118.600 118.599 0.001 RESID 488 (K): HA 4.100 4.100 4.013 0.087 RESID 488 (K): CA 60.010 60.010 58.691 1.319 RESID 488 (K): CB 33.310 33.310 32.161 1.149 RESID 488 (K): H 7.396 7.396 8.024 -0.628 RESID 489 (K): N 122.200 122.200 117.702 4.498 RESID 489 (K): HA 3.731 3.731 3.911 -0.180 RESID 489 (K): CA 60.130 60.130 57.964 2.166 RESID 489 (K): CB 34.040 34.040 32.165 1.875 RESID 489 (K): H 8.209 8.209 7.510 0.699 RESID 490 (Y): N 113.900 113.900 116.478 -2.578 RESID 490 (Y): HA 4.852 4.852 4.534 0.318 RESID 490 (Y): CA 57.110 57.110 57.823 -0.713 RESID 490 (Y): CB 39.240 39.240 38.417 0.823 RESID 490 (Y): H 8.039 8.039 7.905 0.134 RESID 491 (G): N 110.900 110.900 108.204 2.696 RESID 491 (G): CA 48.390 48.390 45.832 2.558 RESID 491 (G): H 7.739 7.739 7.354 0.385 RESID 492 (I): N 121.300 121.300 118.768 2.532 RESID 492 (I): HA 3.863 3.863 4.143 -0.280 RESID 492 (I): CA 63.210 63.210 61.491 1.719 RESID 492 (I): CB 40.420 40.420 39.102 1.318 RESID 492 (I): H 7.974 7.974 7.837 0.137 RESID 493 (E): N 129.000 129.000 124.728 4.272 RESID 493 (E): HA 4.285 4.285 4.699 -0.414 RESID 493 (E): CA 56.560 56.560 55.391 1.169 RESID 493 (E): CB 31.860 31.860 31.330 0.530 RESID 493 (E): H 8.645 8.645 8.239 0.406 RESID 494 (L): N 125.600 125.600 115.453 10.147 RESID 494 (L): HA 4.492 4.492 4.637 -0.145 RESID 494 (L): CA 55.350 55.350 54.471 0.879 RESID 494 (L): CB 42.430 42.430 44.182 -1.752 RESID 494 (L): H 8.535 8.535 8.086 0.449 RESID 495 (K): N 123.100 123.100 121.517 1.583 RESID 495 (K): HA 3.991 3.991 3.932 0.059 RESID 495 (K): CA 56.850 56.850 57.909 -1.059 RESID 495 (K): CB 34.550 34.550 32.438 2.112 RESID 495 (K): H 6.202 6.202 8.016 -1.814 RESID 496 (K): N 122.300 122.300 118.457 3.843 RESID 496 (K): HA 4.228 4.228 4.181 0.047 RESID 496 (K): CA 56.820 56.820 57.162 -0.342 RESID 496 (K): CB 34.610 34.610 32.824 1.786 RESID 496 (K): H 7.926 7.926 7.948 -0.022 N HA C CA CB H RESID 431 (E): -0.112 -0.027 ----- 0.004 1.732 -0.185 RESID 432 (L): 3.134 -0.033 ----- 2.044 0.928 0.506 RESID 433 (P): ----- -0.096 ----- 2.282 0.745 ----- RESID 434 (E): 3.308 -0.409 ----- 3.181 1.943 0.125 RESID 435 (L): 4.170 ----- ----- 0.034 1.812 0.151 RESID 436 (L): 2.536 ----- ----- -1.191 1.946 0.119 RESID 437 (R): 2.532 ----- ----- -0.064 0.977 0.415 RESID 444 (G): ----- ----- ----- 1.133 ----- ----- RESID 445 (D): 0.140 0.061 ----- 0.344 0.859 -0.113 RESID 446 (L): 6.745 ----- ----- 2.414 0.286 0.195 RESID 447 (P): ----- -0.227 ----- 2.973 -1.229 ----- RESID 448 (K): 1.857 0.043 ----- -0.856 1.975 -0.196 RESID 449 (F): 2.599 0.386 ----- -1.400 1.905 0.057 RESID 450 (I): 3.403 0.092 ----- 0.370 1.988 0.283 RESID 451 (E): 3.318 -0.116 ----- 0.936 1.679 0.109 RESID 452 (E): -0.035 -0.088 ----- 1.127 1.426 0.071 RESID 453 (T): 0.508 -0.112 ----- 0.736 1.165 0.123 RESID 454 (E): 2.518 0.131 ----- 0.824 0.948 -0.269 RESID 455 (K): 0.810 -0.073 ----- 2.919 1.679 0.637 RESID 456 (K): -1.362 -0.033 ----- 1.195 1.351 -0.341 RESID 457 (R): 0.933 -0.048 ----- 2.080 1.843 0.389 RESID 458 (I): 0.713 -0.131 ----- 2.146 1.885 0.191 RESID 459 (I): 0.798 -0.109 ----- 2.281 1.169 -0.053 RESID 460 (E): -1.764 0.105 ----- 1.042 1.222 0.295 RESID 461 (A): -0.325 -0.005 ----- 1.183 1.476 -0.489 RESID 462 (L): 0.175 -0.520 ----- 1.048 -0.970 0.218 RESID 463 (E): 2.285 0.354 ----- 1.876 1.117 0.556 RESID 464 (K): 1.100 0.056 ----- 1.419 1.477 0.273 RESID 465 (T): -1.343 0.187 ----- -0.806 0.874 -0.238 RESID 466 (G): 1.559 ----- ----- 4.112 ----- 0.011 RESID 467 (Y): -2.280 -0.874 ----- 2.176 -0.160 1.190 RESID 468 (V): -1.187 -0.069 ----- 2.547 -1.173 -0.416 RESID 469 (K): 2.291 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 1.234 ----- ----- RESID 471 (R): 1.186 0.188 ----- 0.161 1.686 -1.437 RESID 472 (A): 3.845 -0.280 ----- 1.556 0.328 -0.388 RESID 473 (A): -3.057 -0.137 ----- 1.942 -0.639 0.834 RESID 474 (K): -1.541 0.163 ----- 0.990 1.222 -0.805 RESID 475 (L): -0.242 0.057 ----- 1.639 1.071 -0.251 RESID 476 (L): 0.847 0.043 ----- 0.352 2.455 -0.553 RESID 477 (G): 5.077 ----- ----- 2.268 ----- 0.181 RESID 478 (Y): 1.243 0.392 ----- -0.036 2.361 0.060 RESID 479 (T): -2.268 0.009 ----- 2.410 ----- 0.263 RESID 480 (L): -2.188 -0.159 ----- 1.504 -0.002 0.066 RESID 481 (R): -1.028 0.111 ----- 1.097 2.015 0.496 RESID 482 (Q): 2.486 -0.079 ----- 0.819 1.846 -0.453 RESID 483 (L): -0.093 0.023 ----- 0.877 0.492 -0.223 RESID 484 (D): 1.776 0.232 ----- 1.758 0.890 0.706 RESID 485 (Y): -0.146 0.145 ----- 0.186 0.848 -0.095 RESID 486 (R): 0.592 -0.389 ----- 0.835 1.186 -0.300 RESID 487 (I): 0.467 -0.155 ----- 3.428 2.324 0.374 RESID 488 (K): 0.001 0.087 ----- 1.319 1.149 -0.628 RESID 489 (K): 4.498 -0.180 ----- 2.166 1.875 0.699 RESID 490 (Y): -2.578 0.318 ----- -0.713 0.823 0.134 RESID 491 (G): 2.696 ----- ----- 2.558 ----- 0.385 RESID 492 (I): 2.532 -0.280 ----- 1.719 1.318 0.137 RESID 493 (E): 4.272 -0.414 ----- 1.169 0.530 0.406 RESID 494 (L): 10.147 -0.145 ----- 0.879 -1.752 0.449 RESID 495 (K): 1.583 0.059 ----- -1.059 2.112 -1.814 RESID 496 (K): 3.843 0.047 ----- -0.342 1.786 -0.022 DATA CS_STAT_INFO N RMS: 2.746 ppm Count: 56 Average Difference: -1.303 +/- 2.439 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 59 Average Difference: -0.008 +/- 0.252 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: 60 Average Difference: -1.206 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.445 ppm Count: 54 Average Difference: -1.104 +/- 0.942 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 55 Average Difference: -0.033 +/- 0.506 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.323 0.133 RESID 430 (S): CA 59.810 59.810 59.019 0.791 RESID 430 (S): CB 65.000 65.000 63.534 1.466 RESID 431 (E): N 123.000 123.000 128.735 -5.735 RESID 431 (E): HA 4.285 4.285 4.482 -0.197 RESID 431 (E): CA 57.560 57.560 55.535 2.025 RESID 431 (E): CB 31.560 31.560 30.049 1.511 RESID 431 (E): H 8.334 8.334 8.619 -0.285 RESID 432 (L): N 124.600 124.600 123.659 0.941 RESID 432 (L): HA 4.655 4.655 4.589 0.066 RESID 432 (L): CA 54.740 54.740 52.352 2.388 RESID 432 (L): CB 42.960 42.960 41.908 1.052 RESID 432 (L): H 8.203 8.203 7.986 0.217 RESID 433 (P): HA 4.392 4.392 4.320 0.072 RESID 433 (P): CA 64.730 64.730 63.731 0.999 RESID 433 (P): CB 33.210 33.210 31.799 1.411 RESID 434 (E): N 120.800 120.800 119.914 0.886 RESID 434 (E): HA 4.123 4.123 4.197 -0.074 RESID 434 (E): CA 59.170 59.170 56.623 2.547 RESID 434 (E): CB 30.950 30.950 29.298 1.652 RESID 434 (E): H 8.605 8.605 8.484 0.121 RESID 435 (L): N 121.600 121.600 125.028 -3.428 RESID 435 (L): CA 57.510 57.510 57.934 -0.424 RESID 435 (L): CB 43.290 43.290 41.520 1.770 RESID 435 (L): H 8.099 8.099 8.595 -0.496 RESID 436 (L): N 121.100 121.100 120.707 0.393 RESID 436 (L): CA 57.040 57.040 57.345 -0.305 RESID 436 (L): CB 43.210 43.210 40.366 2.844 RESID 436 (L): H 7.900 7.900 8.198 -0.298 RESID 437 (R): N 120.900 120.900 118.302 2.598 RESID 437 (R): CA 58.020 58.020 56.505 1.515 RESID 437 (R): CB 31.720 31.720 30.608 1.113 RESID 437 (R): H 7.966 7.966 7.838 0.128 RESID 444 (G): CA 46.440 46.440 45.552 0.888 RESID 445 (D): N 121.100 121.100 123.107 -2.007 RESID 445 (D): HA 4.688 4.688 4.736 -0.048 RESID 445 (D): CA 55.450 55.450 53.200 2.250 RESID 445 (D): CB 42.980 42.980 41.053 1.927 RESID 445 (D): H 8.193 8.193 8.334 -0.141 RESID 446 (L): N 124.200 124.200 122.169 2.031 RESID 446 (L): CA 55.260 55.260 54.443 0.817 RESID 446 (L): CB 42.680 42.680 42.051 0.629 RESID 446 (L): H 8.269 8.269 7.333 0.936 RESID 447 (P): HA 4.390 4.390 4.321 0.069 RESID 447 (P): CA 65.130 65.130 64.640 0.490 RESID 447 (P): CB 31.710 31.710 32.005 -0.295 RESID 448 (K): N 121.200 121.200 118.398 2.802 RESID 448 (K): HA 4.224 4.224 4.427 -0.203 RESID 448 (K): CA 58.600 58.600 58.945 -0.345 RESID 448 (K): CB 33.850 33.850 31.493 2.357 RESID 448 (K): H 8.322 8.322 8.200 0.122 RESID 449 (F): N 120.500 120.500 120.683 -0.183 RESID 449 (F): HA 4.617 4.617 4.299 0.318 RESID 449 (F): CA 59.990 59.990 60.855 -0.865 RESID 449 (F): CB 40.270 40.270 38.916 1.354 RESID 449 (F): H 8.136 8.136 7.651 0.485 RESID 450 (I): N 123.100 123.100 118.759 4.341 RESID 450 (I): HA 3.954 3.954 3.462 0.492 RESID 450 (I): CA 63.730 63.730 65.162 -1.432 RESID 450 (I): CB 39.190 39.190 37.753 1.437 RESID 450 (I): H 8.059 8.059 7.544 0.515 RESID 451 (E): N 123.400 123.400 119.672 3.728 RESID 451 (E): HA 4.078 4.078 4.043 0.035 RESID 451 (E): CA 60.230 60.230 59.115 1.115 RESID 451 (E): CB 30.800 30.800 29.044 1.756 RESID 451 (E): H 8.198 8.198 7.695 0.503 RESID 452 (E): N 120.100 120.100 119.376 0.724 RESID 452 (E): HA 4.012 4.012 4.024 -0.012 RESID 452 (E): CA 60.020 60.020 58.660 1.359 RESID 452 (E): CB 30.840 30.840 29.467 1.373 RESID 452 (E): H 8.392 8.392 8.196 0.196 RESID 453 (T): N 115.700 115.700 116.512 -0.812 RESID 453 (T): HA 3.940 3.940 3.698 0.242 RESID 453 (T): CA 66.710 66.710 66.753 -0.043 RESID 453 (T): CB 69.880 69.880 68.453 1.427 RESID 453 (T): H 7.888 7.888 7.533 0.355 RESID 454 (E): N 124.200 124.200 121.047 3.153 RESID 454 (E): HA 4.132 4.132 3.962 0.170 RESID 454 (E): CA 60.460 60.460 59.060 1.399 RESID 454 (E): CB 30.620 30.620 29.305 1.315 RESID 454 (E): H 8.179 8.179 7.605 0.574 RESID 455 (K): N 119.800 119.800 118.755 1.045 RESID 455 (K): HA 3.472 3.472 3.453 0.019 RESID 455 (K): CA 61.720 61.720 58.853 2.867 RESID 455 (K): CB 33.550 33.550 31.791 1.759 RESID 455 (K): H 7.968 7.968 7.122 0.846 RESID 456 (K): N 117.200 117.200 117.901 -0.701 RESID 456 (K): HA 3.912 3.912 3.947 -0.035 RESID 456 (K): CA 60.820 60.820 60.015 0.805 RESID 456 (K): CB 33.580 33.580 32.185 1.395 RESID 456 (K): H 7.573 7.573 7.921 -0.348 RESID 457 (R): N 120.200 120.200 119.103 1.097 RESID 457 (R): HA 4.070 4.070 4.075 -0.005 RESID 457 (R): CA 60.510 60.510 58.782 1.728 RESID 457 (R): CB 31.650 31.650 29.717 1.933 RESID 457 (R): H 7.951 7.951 7.274 0.677 RESID 458 (I): N 121.200 121.200 120.607 0.593 RESID 458 (I): HA 3.711 3.711 3.891 -0.180 RESID 458 (I): CA 66.830 66.830 64.112 2.719 RESID 458 (I): CB 39.040 39.040 37.133 1.907 RESID 458 (I): H 8.331 8.331 8.338 -0.007 RESID 459 (I): N 121.200 121.200 120.752 0.448 RESID 459 (I): HA 3.525 3.525 3.644 -0.119 RESID 459 (I): CA 67.790 67.790 65.535 2.255 RESID 459 (I): CB 39.390 39.390 38.270 1.120 RESID 459 (I): H 8.247 8.247 8.285 -0.038 RESID 460 (E): N 118.800 118.800 120.478 -1.678 RESID 460 (E): HA 4.005 4.005 3.910 0.095 RESID 460 (E): CA 61.010 61.010 59.933 1.077 RESID 460 (E): CB 30.740 30.740 29.542 1.198 RESID 460 (E): H 8.270 8.270 8.098 0.172 RESID 461 (A): N 121.800 121.800 122.335 -0.535 RESID 461 (A): HA 4.048 4.048 4.036 0.012 RESID 461 (A): CA 56.180 56.180 55.028 1.152 RESID 461 (A): CB 19.800 19.800 18.308 1.492 RESID 461 (A): H 7.863 7.863 8.131 -0.268 RESID 462 (L): N 120.000 120.000 119.610 0.390 RESID 462 (L): HA 3.459 3.459 3.979 -0.520 RESID 462 (L): CA 59.000 59.000 57.913 1.087 RESID 462 (L): CB 41.010 41.010 41.898 -0.888 RESID 462 (L): H 8.389 8.389 8.212 0.177 RESID 463 (E): N 120.700 120.700 118.543 2.157 RESID 463 (E): HA 3.818 3.818 3.497 0.321 RESID 463 (E): CA 61.200 61.200 59.340 1.860 RESID 463 (E): CB 30.290 30.290 29.154 1.135 RESID 463 (E): H 8.758 8.758 8.149 0.609 RESID 464 (K): N 118.800 118.800 117.893 0.907 RESID 464 (K): HA 4.163 4.163 4.096 0.067 RESID 464 (K): CA 59.900 59.900 58.478 1.422 RESID 464 (K): CB 34.010 34.010 32.485 1.525 RESID 464 (K): H 8.168 8.168 7.900 0.268 RESID 465 (T): N 106.700 106.700 108.824 -2.124 RESID 465 (T): HA 4.493 4.493 4.343 0.150 RESID 465 (T): CA 61.850 61.850 61.793 0.057 RESID 465 (T): CB 71.080 71.080 69.589 1.491 RESID 465 (T): H 7.440 7.440 7.802 -0.362 RESID 466 (G): N 112.200 112.200 110.101 2.099 RESID 466 (G): CA 48.700 48.700 44.833 3.867 RESID 466 (G): H 7.665 7.665 7.584 0.081 RESID 467 (Y): N 112.200 112.200 113.272 -1.072 RESID 467 (Y): HA 3.168 3.168 4.091 -0.923 RESID 467 (Y): CA 61.450 61.450 59.304 2.146 RESID 467 (Y): CB 35.440 35.440 36.174 -0.734 RESID 467 (Y): H 9.465 9.465 8.074 1.391 RESID 468 (V): N 119.100 119.100 119.814 -0.714 RESID 468 (V): HA 4.228 4.228 4.398 -0.170 RESID 468 (V): CA 63.490 63.490 59.467 4.023 RESID 468 (V): CB 32.400 32.400 33.439 -1.039 RESID 468 (V): H 6.992 6.992 7.392 -0.400 RESID 469 (K): N 130.500 130.500 128.928 1.572 RESID 470 (S): CA 62.760 62.760 62.022 0.738 RESID 471 (R): N 122.000 122.000 120.195 1.805 RESID 471 (R): HA 4.234 4.234 4.066 0.168 RESID 471 (R): CA 59.580 59.580 59.233 0.347 RESID 471 (R): CB 31.750 31.750 30.104 1.646 RESID 471 (R): H 6.879 6.879 8.379 -1.500 RESID 472 (A): N 125.100 125.100 121.358 3.742 RESID 472 (A): HA 3.811 3.811 4.052 -0.241 RESID 472 (A): CA 56.650 56.650 54.998 1.651 RESID 472 (A): CB 18.610 18.610 18.187 0.423 RESID 472 (A): H 8.254 8.254 8.207 0.047 RESID 473 (A): N 118.900 118.900 121.942 -3.042 RESID 473 (A): HA 3.827 3.827 3.989 -0.162 RESID 473 (A): CA 57.350 57.350 55.329 2.021 RESID 473 (A): CB 17.900 17.900 18.609 -0.709 RESID 473 (A): H 8.804 8.804 8.236 0.568 RESID 474 (K): N 116.800 116.800 118.727 -1.927 RESID 474 (K): HA 4.166 4.166 4.007 0.159 RESID 474 (K): CA 59.880 59.880 58.913 0.968 RESID 474 (K): CB 33.380 33.380 32.196 1.184 RESID 474 (K): H 7.070 7.070 7.881 -0.811 RESID 475 (L): N 120.400 120.400 120.610 -0.210 RESID 475 (L): HA 4.079 4.079 4.010 0.069 RESID 475 (L): CA 58.980 58.980 57.409 1.571 RESID 475 (L): CB 43.390 43.390 42.297 1.093 RESID 475 (L): H 7.569 7.569 8.148 -0.579 RESID 476 (L): N 117.100 117.100 117.463 -0.363 RESID 476 (L): HA 3.968 3.968 3.988 -0.020 RESID 476 (L): CA 56.300 56.300 55.916 0.384 RESID 476 (L): CB 44.840 44.840 42.406 2.434 RESID 476 (L): H 7.565 7.565 7.897 -0.332 RESID 477 (G): N 108.100 108.100 102.852 5.248 RESID 477 (G): CA 46.980 46.980 44.519 2.461 RESID 477 (G): H 7.797 7.797 7.836 -0.039 RESID 478 (Y): N 119.700 119.700 118.581 1.119 RESID 478 (Y): HA 5.340 5.340 4.975 0.365 RESID 478 (Y): CA 54.850 54.850 54.916 -0.066 RESID 478 (Y): CB 42.680 42.680 40.345 2.335 RESID 478 (Y): H 8.081 8.081 8.099 -0.018 RESID 479 (T): N 110.800 110.800 114.504 -3.704 RESID 479 (T): HA 4.528 4.528 4.606 -0.078 RESID 479 (T): CA 61.880 61.880 60.477 1.403 RESID 479 (T): H 8.516 8.516 8.315 0.201 RESID 480 (L): N 123.500 123.500 124.831 -1.331 RESID 480 (L): HA 3.916 3.916 4.069 -0.153 RESID 480 (L): CA 59.780 59.780 58.218 1.562 RESID 480 (L): CB 42.060 42.060 42.088 -0.028 RESID 480 (L): H 8.847 8.847 8.773 0.074 RESID 481 (R): N 118.200 118.200 118.837 -0.637 RESID 481 (R): HA 4.130 4.130 3.970 0.160 RESID 481 (R): CA 60.510 60.510 60.266 0.244 RESID 481 (R): CB 31.150 31.150 29.497 1.653 RESID 481 (R): H 8.280 8.280 7.722 0.558 RESID 482 (Q): N 120.100 120.100 118.237 1.863 RESID 482 (Q): HA 3.989 3.989 4.083 -0.094 RESID 482 (Q): CA 59.610 59.610 58.662 0.948 RESID 482 (Q): CB 29.800 29.800 27.983 1.817 RESID 482 (Q): H 7.773 7.773 8.168 -0.395 RESID 483 (L): N 121.000 121.000 121.121 -0.121 RESID 483 (L): HA 4.033 4.033 4.005 0.028 RESID 483 (L): CA 59.510 59.510 58.626 0.884 RESID 483 (L): CB 42.500 42.500 42.026 0.474 RESID 483 (L): H 8.362 8.362 8.612 -0.250 RESID 484 (D): N 120.800 120.800 119.025 1.775 RESID 484 (D): HA 4.442 4.442 4.231 0.211 RESID 484 (D): CA 59.050 59.050 57.379 1.671 RESID 484 (D): CB 41.540 41.540 40.696 0.844 RESID 484 (D): H 8.776 8.776 8.087 0.689 RESID 485 (Y): N 119.900 119.900 120.066 -0.166 RESID 485 (Y): HA 4.222 4.222 4.072 0.150 RESID 485 (Y): CA 62.140 62.140 61.909 0.231 RESID 485 (Y): CB 39.280 39.280 38.414 0.866 RESID 485 (Y): H 8.033 8.033 8.113 -0.080 RESID 486 (R): N 119.500 119.500 119.253 0.247 RESID 486 (R): HA 3.448 3.448 3.896 -0.448 RESID 486 (R): CA 60.270 60.270 59.300 0.970 RESID 486 (R): CB 31.150 31.150 29.942 1.208 RESID 486 (R): H 7.625 7.625 7.963 -0.338 RESID 487 (I): N 121.100 121.100 120.614 0.486 RESID 487 (I): HA 3.641 3.641 3.796 -0.155 RESID 487 (I): CA 67.590 67.590 64.126 3.464 RESID 487 (I): CB 39.320 39.320 37.030 2.290 RESID 487 (I): H 8.779 8.779 8.375 0.404 RESID 488 (K): N 118.600 118.600 118.555 0.045 RESID 488 (K): HA 4.100 4.100 3.999 0.101 RESID 488 (K): CA 60.010 60.010 58.673 1.337 RESID 488 (K): CB 33.310 33.310 32.158 1.152 RESID 488 (K): H 7.396 7.396 8.015 -0.619 RESID 489 (K): N 122.200 122.200 117.858 4.342 RESID 489 (K): HA 3.731 3.731 3.902 -0.171 RESID 489 (K): CA 60.130 60.130 57.958 2.172 RESID 489 (K): CB 34.040 34.040 32.142 1.898 RESID 489 (K): H 8.209 8.209 7.517 0.692 RESID 490 (Y): N 113.900 113.900 116.401 -2.501 RESID 490 (Y): HA 4.852 4.852 4.529 0.323 RESID 490 (Y): CA 57.110 57.110 57.861 -0.751 RESID 490 (Y): CB 39.240 39.240 38.420 0.820 RESID 490 (Y): H 8.039 8.039 7.891 0.148 RESID 491 (G): N 110.900 110.900 108.235 2.665 RESID 491 (G): CA 48.390 48.390 45.832 2.558 RESID 491 (G): H 7.739 7.739 7.357 0.382 RESID 492 (I): N 121.300 121.300 118.755 2.545 RESID 492 (I): HA 3.863 3.863 4.061 -0.198 RESID 492 (I): CA 63.210 63.210 61.578 1.632 RESID 492 (I): CB 40.420 40.420 38.893 1.527 RESID 492 (I): H 7.974 7.974 7.833 0.141 RESID 493 (E): N 129.000 129.000 123.194 5.806 RESID 493 (E): HA 4.285 4.285 4.694 -0.409 RESID 493 (E): CA 56.560 56.560 55.607 0.953 RESID 493 (E): CB 31.860 31.860 31.078 0.782 RESID 493 (E): H 8.645 8.645 8.332 0.313 RESID 494 (L): N 125.600 125.600 116.734 8.866 RESID 494 (L): HA 4.492 4.492 4.445 0.047 RESID 494 (L): CA 55.350 55.350 54.526 0.824 RESID 494 (L): CB 42.430 42.430 43.616 -1.186 RESID 494 (L): H 8.535 8.535 8.140 0.395 RESID 495 (K): N 123.100 123.100 120.105 2.995 RESID 495 (K): HA 3.991 3.991 3.952 0.039 RESID 495 (K): CA 56.850 56.850 57.817 -0.967 RESID 495 (K): CB 34.550 34.550 32.513 2.038 RESID 495 (K): H 6.202 6.202 8.224 -2.022 RESID 496 (K): N 122.300 122.300 119.700 2.600 RESID 496 (K): HA 4.228 4.228 4.252 -0.024 RESID 496 (K): CA 56.820 56.820 57.428 -0.608 RESID 496 (K): CB 34.610 34.610 32.828 1.782 RESID 496 (K): H 7.926 7.926 7.743 0.183 N HA C CA CB H RESID 431 (E): -5.735 -0.197 ----- 2.025 1.511 -0.285 RESID 432 (L): 0.941 0.066 ----- 2.388 1.052 0.217 RESID 433 (P): ----- 0.072 ----- 0.999 1.411 ----- RESID 434 (E): 0.886 -0.074 ----- 2.547 1.652 0.121 RESID 435 (L): -3.428 ----- ----- -0.424 1.770 -0.496 RESID 436 (L): 0.393 ----- ----- -0.305 2.844 -0.298 RESID 437 (R): 2.598 ----- ----- 1.515 1.113 0.128 RESID 444 (G): ----- ----- ----- 0.888 ----- ----- RESID 445 (D): -2.007 -0.048 ----- 2.250 1.927 -0.141 RESID 446 (L): 2.031 ----- ----- 0.817 0.629 0.936 RESID 447 (P): ----- 0.069 ----- 0.490 -0.295 ----- RESID 448 (K): 2.802 -0.203 ----- -0.345 2.357 0.122 RESID 449 (F): -0.183 0.318 ----- -0.865 1.354 0.485 RESID 450 (I): 4.341 0.492 ----- -1.432 1.437 0.515 RESID 451 (E): 3.728 0.035 ----- 1.115 1.756 0.503 RESID 452 (E): 0.724 -0.012 ----- 1.359 1.373 0.196 RESID 453 (T): -0.812 0.242 ----- -0.043 1.427 0.355 RESID 454 (E): 3.153 0.170 ----- 1.399 1.315 0.574 RESID 455 (K): 1.045 0.019 ----- 2.867 1.759 0.846 RESID 456 (K): -0.701 -0.035 ----- 0.805 1.395 -0.348 RESID 457 (R): 1.097 -0.005 ----- 1.728 1.933 0.677 RESID 458 (I): 0.593 -0.180 ----- 2.719 1.907 -0.007 RESID 459 (I): 0.448 -0.119 ----- 2.255 1.120 -0.038 RESID 460 (E): -1.678 0.095 ----- 1.077 1.198 0.172 RESID 461 (A): -0.535 0.012 ----- 1.152 1.492 -0.268 RESID 462 (L): 0.390 -0.520 ----- 1.087 -0.888 0.177 RESID 463 (E): 2.157 0.321 ----- 1.860 1.135 0.609 RESID 464 (K): 0.907 0.067 ----- 1.422 1.525 0.268 RESID 465 (T): -2.124 0.150 ----- 0.057 1.491 -0.362 RESID 466 (G): 2.099 ----- ----- 3.867 ----- 0.081 RESID 467 (Y): -1.072 -0.923 ----- 2.146 -0.734 1.391 RESID 468 (V): -0.714 -0.170 ----- 4.023 -1.039 -0.400 RESID 469 (K): 1.572 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 0.738 ----- ----- RESID 471 (R): 1.805 0.168 ----- 0.347 1.646 -1.500 RESID 472 (A): 3.742 -0.241 ----- 1.651 0.423 0.047 RESID 473 (A): -3.042 -0.162 ----- 2.021 -0.709 0.568 RESID 474 (K): -1.927 0.159 ----- 0.968 1.184 -0.811 RESID 475 (L): -0.210 0.069 ----- 1.571 1.093 -0.579 RESID 476 (L): -0.363 -0.020 ----- 0.384 2.434 -0.332 RESID 477 (G): 5.248 ----- ----- 2.461 ----- -0.039 RESID 478 (Y): 1.119 0.365 ----- -0.066 2.335 -0.018 RESID 479 (T): -3.704 -0.078 ----- 1.403 ----- 0.201 RESID 480 (L): -1.331 -0.153 ----- 1.562 -0.028 0.074 RESID 481 (R): -0.637 0.160 ----- 0.244 1.653 0.558 RESID 482 (Q): 1.863 -0.094 ----- 0.948 1.817 -0.395 RESID 483 (L): -0.121 0.028 ----- 0.884 0.474 -0.250 RESID 484 (D): 1.775 0.211 ----- 1.671 0.844 0.689 RESID 485 (Y): -0.166 0.150 ----- 0.231 0.866 -0.080 RESID 486 (R): 0.247 -0.448 ----- 0.970 1.208 -0.338 RESID 487 (I): 0.486 -0.155 ----- 3.464 2.290 0.404 RESID 488 (K): 0.045 0.101 ----- 1.337 1.152 -0.619 RESID 489 (K): 4.342 -0.171 ----- 2.172 1.898 0.692 RESID 490 (Y): -2.501 0.323 ----- -0.751 0.820 0.148 RESID 491 (G): 2.665 ----- ----- 2.558 ----- 0.382 RESID 492 (I): 2.545 -0.198 ----- 1.632 1.527 0.141 RESID 493 (E): 5.806 -0.409 ----- 0.953 0.782 0.313 RESID 494 (L): 8.866 0.047 ----- 0.824 -1.186 0.395 RESID 495 (K): 2.995 0.039 ----- -0.967 2.038 -2.022 RESID 496 (K): 2.600 -0.024 ----- -0.608 1.782 0.183 DATA CS_STAT_INFO N RMS: 2.629 ppm Count: 56 Average Difference: -0.805 +/- 2.525 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 59 Average Difference: -0.047 +/- 0.268 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: 1.646 ppm Count: 60 Average Difference: -1.181 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.489 ppm Count: 54 Average Difference: -1.199 +/- 0.892 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 55 Average Difference: -0.064 +/- 0.561 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.561 -0.105 RESID 430 (S): CA 59.810 59.810 57.983 1.827 RESID 430 (S): CB 65.000 65.000 65.119 -0.119 RESID 431 (E): N 123.000 123.000 118.369 4.631 RESID 431 (E): HA 4.285 4.285 4.009 0.276 RESID 431 (E): CA 57.560 57.560 56.996 0.564 RESID 431 (E): CB 31.560 31.560 27.931 3.629 RESID 431 (E): H 8.334 8.334 8.663 -0.329 RESID 432 (L): N 124.600 124.600 120.693 3.907 RESID 432 (L): HA 4.655 4.655 4.393 0.262 RESID 432 (L): CA 54.740 54.740 54.647 0.093 RESID 432 (L): CB 42.960 42.960 41.922 1.038 RESID 432 (L): H 8.203 8.203 7.855 0.348 RESID 433 (P): HA 4.392 4.392 4.512 -0.120 RESID 433 (P): CA 64.730 64.730 62.692 2.038 RESID 433 (P): CB 33.210 33.210 32.478 0.732 RESID 434 (E): N 120.800 120.800 118.989 1.811 RESID 434 (E): HA 4.123 4.123 4.616 -0.493 RESID 434 (E): CA 59.170 59.170 55.723 3.447 RESID 434 (E): CB 30.950 30.950 29.165 1.785 RESID 434 (E): H 8.605 8.605 8.669 -0.064 RESID 435 (L): N 121.600 121.600 123.269 -1.669 RESID 435 (L): CA 57.510 57.510 57.459 0.051 RESID 435 (L): CB 43.290 43.290 42.196 1.094 RESID 435 (L): H 8.099 8.099 8.643 -0.544 RESID 436 (L): N 121.100 121.100 118.650 2.450 RESID 436 (L): CA 57.040 57.040 57.116 -0.076 RESID 436 (L): CB 43.210 43.210 41.518 1.692 RESID 436 (L): H 7.900 7.900 7.845 0.055 RESID 437 (R): N 120.900 120.900 118.039 2.861 RESID 437 (R): CA 58.020 58.020 58.309 -0.290 RESID 437 (R): CB 31.720 31.720 30.306 1.414 RESID 437 (R): H 7.966 7.966 8.109 -0.143 RESID 444 (G): CA 46.440 46.440 44.688 1.752 RESID 445 (D): N 121.100 121.100 123.650 -2.550 RESID 445 (D): HA 4.688 4.688 4.610 0.078 RESID 445 (D): CA 55.450 55.450 53.506 1.944 RESID 445 (D): CB 42.980 42.980 42.167 0.813 RESID 445 (D): H 8.193 8.193 8.195 -0.002 RESID 446 (L): N 124.200 124.200 119.527 4.673 RESID 446 (L): CA 55.260 55.260 54.043 1.217 RESID 446 (L): CB 42.680 42.680 40.977 1.703 RESID 446 (L): H 8.269 8.269 8.466 -0.197 RESID 447 (P): HA 4.390 4.390 4.575 -0.185 RESID 447 (P): CA 65.130 65.130 62.415 2.715 RESID 447 (P): CB 31.710 31.710 32.623 -0.914 RESID 448 (K): N 121.200 121.200 118.493 2.707 RESID 448 (K): HA 4.224 4.224 4.320 -0.096 RESID 448 (K): CA 58.600 58.600 58.574 0.026 RESID 448 (K): CB 33.850 33.850 31.966 1.883 RESID 448 (K): H 8.322 8.322 8.678 -0.356 RESID 449 (F): N 120.500 120.500 118.443 2.057 RESID 449 (F): HA 4.617 4.617 4.299 0.318 RESID 449 (F): CA 59.990 59.990 61.924 -1.934 RESID 449 (F): CB 40.270 40.270 37.850 2.420 RESID 449 (F): H 8.136 8.136 8.434 -0.298 RESID 450 (I): N 123.100 123.100 118.574 4.526 RESID 450 (I): HA 3.954 3.954 3.853 0.101 RESID 450 (I): CA 63.730 63.730 64.675 -0.945 RESID 450 (I): CB 39.190 39.190 37.771 1.419 RESID 450 (I): H 8.059 8.059 8.002 0.057 RESID 451 (E): N 123.400 123.400 120.449 2.951 RESID 451 (E): HA 4.078 4.078 4.243 -0.165 RESID 451 (E): CA 60.230 60.230 59.121 1.109 RESID 451 (E): CB 30.800 30.800 28.864 1.936 RESID 451 (E): H 8.198 8.198 8.056 0.142 RESID 452 (E): N 120.100 120.100 119.229 0.871 RESID 452 (E): HA 4.012 4.012 4.108 -0.096 RESID 452 (E): CA 60.020 60.020 58.961 1.060 RESID 452 (E): CB 30.840 30.840 29.256 1.584 RESID 452 (E): H 8.392 8.392 8.302 0.090 RESID 453 (T): N 115.700 115.700 115.397 0.303 RESID 453 (T): HA 3.940 3.940 4.042 -0.102 RESID 453 (T): CA 66.710 66.710 66.092 0.618 RESID 453 (T): CB 69.880 69.880 68.818 1.062 RESID 453 (T): H 7.888 7.888 7.701 0.187 RESID 454 (E): N 124.200 124.200 121.692 2.508 RESID 454 (E): HA 4.132 4.132 4.071 0.061 RESID 454 (E): CA 60.460 60.460 59.216 1.244 RESID 454 (E): CB 30.620 30.620 29.420 1.200 RESID 454 (E): H 8.179 8.179 8.348 -0.169 RESID 455 (K): N 119.800 119.800 118.772 1.028 RESID 455 (K): HA 3.472 3.472 3.534 -0.062 RESID 455 (K): CA 61.720 61.720 58.904 2.816 RESID 455 (K): CB 33.550 33.550 31.996 1.554 RESID 455 (K): H 7.968 7.968 7.401 0.567 RESID 456 (K): N 117.200 117.200 118.494 -1.294 RESID 456 (K): HA 3.912 3.912 3.952 -0.040 RESID 456 (K): CA 60.820 60.820 59.598 1.222 RESID 456 (K): CB 33.580 33.580 32.234 1.345 RESID 456 (K): H 7.573 7.573 7.885 -0.312 RESID 457 (R): N 120.200 120.200 119.631 0.569 RESID 457 (R): HA 4.070 4.070 4.093 -0.023 RESID 457 (R): CA 60.510 60.510 58.646 1.864 RESID 457 (R): CB 31.650 31.650 29.823 1.827 RESID 457 (R): H 7.951 7.951 7.495 0.456 RESID 458 (I): N 121.200 121.200 120.616 0.584 RESID 458 (I): HA 3.711 3.711 3.867 -0.156 RESID 458 (I): CA 66.830 66.830 64.409 2.421 RESID 458 (I): CB 39.040 39.040 37.180 1.860 RESID 458 (I): H 8.331 8.331 8.159 0.172 RESID 459 (I): N 121.200 121.200 120.541 0.659 RESID 459 (I): HA 3.525 3.525 3.631 -0.106 RESID 459 (I): CA 67.790 67.790 65.577 2.213 RESID 459 (I): CB 39.390 39.390 38.243 1.147 RESID 459 (I): H 8.247 8.247 8.300 -0.053 RESID 460 (E): N 118.800 118.800 120.450 -1.650 RESID 460 (E): HA 4.005 4.005 3.888 0.117 RESID 460 (E): CA 61.010 61.010 59.958 1.052 RESID 460 (E): CB 30.740 30.740 29.517 1.222 RESID 460 (E): H 8.270 8.270 7.968 0.302 RESID 461 (A): N 121.800 121.800 122.245 -0.445 RESID 461 (A): HA 4.048 4.048 4.036 0.012 RESID 461 (A): CA 56.180 56.180 55.027 1.153 RESID 461 (A): CB 19.800 19.800 18.302 1.498 RESID 461 (A): H 7.863 7.863 8.188 -0.325 RESID 462 (L): N 120.000 120.000 119.723 0.277 RESID 462 (L): HA 3.459 3.459 3.967 -0.508 RESID 462 (L): CA 59.000 59.000 57.931 1.069 RESID 462 (L): CB 41.010 41.010 41.920 -0.910 RESID 462 (L): H 8.389 8.389 8.169 0.220 RESID 463 (E): N 120.700 120.700 118.759 1.941 RESID 463 (E): HA 3.818 3.818 3.441 0.377 RESID 463 (E): CA 61.200 61.200 59.347 1.853 RESID 463 (E): CB 30.290 30.290 29.178 1.112 RESID 463 (E): H 8.758 8.758 8.148 0.610 RESID 464 (K): N 118.800 118.800 118.002 0.798 RESID 464 (K): HA 4.163 4.163 4.120 0.043 RESID 464 (K): CA 59.900 59.900 58.237 1.663 RESID 464 (K): CB 34.010 34.010 32.310 1.700 RESID 464 (K): H 8.168 8.168 7.907 0.261 RESID 465 (T): N 106.700 106.700 108.066 -1.366 RESID 465 (T): HA 4.493 4.493 4.355 0.138 RESID 465 (T): CA 61.850 61.850 61.684 0.166 RESID 465 (T): CB 71.080 71.080 69.370 1.710 RESID 465 (T): H 7.440 7.440 7.662 -0.222 RESID 466 (G): N 112.200 112.200 110.838 1.362 RESID 466 (G): CA 48.700 48.700 44.600 4.100 RESID 466 (G): H 7.665 7.665 7.410 0.255 RESID 467 (Y): N 112.200 112.200 114.089 -1.889 RESID 467 (Y): HA 3.168 3.168 4.072 -0.904 RESID 467 (Y): CA 61.450 61.450 59.524 1.926 RESID 467 (Y): CB 35.440 35.440 35.851 -0.411 RESID 467 (Y): H 9.465 9.465 8.044 1.421 RESID 468 (V): N 119.100 119.100 118.208 0.892 RESID 468 (V): HA 4.228 4.228 4.273 -0.045 RESID 468 (V): CA 63.490 63.490 60.742 2.748 RESID 468 (V): CB 32.400 32.400 33.822 -1.422 RESID 468 (V): H 6.992 6.992 7.322 -0.330 RESID 469 (K): N 130.500 130.500 127.928 2.572 RESID 470 (S): CA 62.760 62.760 62.303 0.457 RESID 471 (R): N 122.000 122.000 120.209 1.791 RESID 471 (R): HA 4.234 4.234 4.026 0.208 RESID 471 (R): CA 59.580 59.580 59.364 0.216 RESID 471 (R): CB 31.750 31.750 29.993 1.757 RESID 471 (R): H 6.879 6.879 8.304 -1.425 RESID 472 (A): N 125.100 125.100 121.329 3.771 RESID 472 (A): HA 3.811 3.811 4.045 -0.234 RESID 472 (A): CA 56.650 56.650 54.995 1.655 RESID 472 (A): CB 18.610 18.610 18.207 0.403 RESID 472 (A): H 8.254 8.254 8.325 -0.071 RESID 473 (A): N 118.900 118.900 121.889 -2.989 RESID 473 (A): HA 3.827 3.827 4.004 -0.177 RESID 473 (A): CA 57.350 57.350 55.285 2.066 RESID 473 (A): CB 17.900 17.900 18.565 -0.665 RESID 473 (A): H 8.804 8.804 8.266 0.538 RESID 474 (K): N 116.800 116.800 119.210 -2.410 RESID 474 (K): HA 4.166 4.166 4.027 0.139 RESID 474 (K): CA 59.880 59.880 58.983 0.897 RESID 474 (K): CB 33.380 33.380 32.233 1.147 RESID 474 (K): H 7.070 7.070 7.927 -0.857 RESID 475 (L): N 120.400 120.400 120.360 0.040 RESID 475 (L): HA 4.079 4.079 4.044 0.035 RESID 475 (L): CA 58.980 58.980 57.300 1.680 RESID 475 (L): CB 43.390 43.390 42.386 1.004 RESID 475 (L): H 7.569 7.569 8.135 -0.566 RESID 476 (L): N 117.100 117.100 116.588 0.512 RESID 476 (L): HA 3.968 3.968 3.952 0.016 RESID 476 (L): CA 56.300 56.300 56.136 0.163 RESID 476 (L): CB 44.840 44.840 42.626 2.214 RESID 476 (L): H 7.565 7.565 7.825 -0.260 RESID 477 (G): N 108.100 108.100 102.184 5.916 RESID 477 (G): CA 46.980 46.980 44.470 2.510 RESID 477 (G): H 7.797 7.797 7.779 0.017 RESID 478 (Y): N 119.700 119.700 118.466 1.234 RESID 478 (Y): HA 5.340 5.340 4.982 0.358 RESID 478 (Y): CA 54.850 54.850 55.007 -0.157 RESID 478 (Y): CB 42.680 42.680 40.553 2.127 RESID 478 (Y): H 8.081 8.081 8.074 0.007 RESID 479 (T): N 110.800 110.800 113.985 -3.185 RESID 479 (T): HA 4.528 4.528 4.518 0.010 RESID 479 (T): CA 61.880 61.880 59.591 2.289 RESID 479 (T): H 8.516 8.516 8.240 0.276 RESID 480 (L): N 123.500 123.500 125.770 -2.270 RESID 480 (L): HA 3.916 3.916 4.095 -0.179 RESID 480 (L): CA 59.780 59.780 58.355 1.425 RESID 480 (L): CB 42.060 42.060 42.109 -0.049 RESID 480 (L): H 8.847 8.847 8.831 0.016 RESID 481 (R): N 118.200 118.200 118.807 -0.607 RESID 481 (R): HA 4.130 4.130 4.055 0.075 RESID 481 (R): CA 60.510 60.510 60.175 0.335 RESID 481 (R): CB 31.150 31.150 29.604 1.546 RESID 481 (R): H 8.280 8.280 7.724 0.556 RESID 482 (Q): N 120.100 120.100 117.939 2.161 RESID 482 (Q): HA 3.989 3.989 4.085 -0.096 RESID 482 (Q): CA 59.610 59.610 58.663 0.947 RESID 482 (Q): CB 29.800 29.800 28.076 1.724 RESID 482 (Q): H 7.773 7.773 8.224 -0.451 RESID 483 (L): N 121.000 121.000 121.337 -0.337 RESID 483 (L): HA 4.033 4.033 4.056 -0.023 RESID 483 (L): CA 59.510 59.510 58.600 0.910 RESID 483 (L): CB 42.500 42.500 42.028 0.472 RESID 483 (L): H 8.362 8.362 8.713 -0.351 RESID 484 (D): N 120.800 120.800 118.995 1.805 RESID 484 (D): HA 4.442 4.442 4.257 0.185 RESID 484 (D): CA 59.050 59.050 57.812 1.238 RESID 484 (D): CB 41.540 41.540 40.915 0.625 RESID 484 (D): H 8.776 8.776 8.001 0.775 RESID 485 (Y): N 119.900 119.900 120.427 -0.527 RESID 485 (Y): HA 4.222 4.222 4.091 0.131 RESID 485 (Y): CA 62.140 62.140 61.976 0.164 RESID 485 (Y): CB 39.280 39.280 38.443 0.837 RESID 485 (Y): H 8.033 8.033 8.160 -0.127 RESID 486 (R): N 119.500 119.500 118.645 0.855 RESID 486 (R): HA 3.448 3.448 3.856 -0.408 RESID 486 (R): CA 60.270 60.270 59.466 0.804 RESID 486 (R): CB 31.150 31.150 30.035 1.115 RESID 486 (R): H 7.625 7.625 7.970 -0.345 RESID 487 (I): N 121.100 121.100 120.668 0.432 RESID 487 (I): HA 3.641 3.641 3.822 -0.181 RESID 487 (I): CA 67.590 67.590 64.122 3.468 RESID 487 (I): CB 39.320 39.320 37.054 2.266 RESID 487 (I): H 8.779 8.779 8.410 0.369 RESID 488 (K): N 118.600 118.600 118.607 -0.007 RESID 488 (K): HA 4.100 4.100 4.015 0.085 RESID 488 (K): CA 60.010 60.010 58.728 1.282 RESID 488 (K): CB 33.310 33.310 32.158 1.152 RESID 488 (K): H 7.396 7.396 8.056 -0.660 RESID 489 (K): N 122.200 122.200 117.739 4.461 RESID 489 (K): HA 3.731 3.731 3.895 -0.164 RESID 489 (K): CA 60.130 60.130 57.898 2.232 RESID 489 (K): CB 34.040 34.040 32.281 1.759 RESID 489 (K): H 8.209 8.209 7.619 0.590 RESID 490 (Y): N 113.900 113.900 115.407 -1.507 RESID 490 (Y): HA 4.852 4.852 4.480 0.372 RESID 490 (Y): CA 57.110 57.110 58.178 -1.067 RESID 490 (Y): CB 39.240 39.240 38.906 0.334 RESID 490 (Y): H 8.039 8.039 7.912 0.127 RESID 491 (G): N 110.900 110.900 108.756 2.144 RESID 491 (G): CA 48.390 48.390 45.941 2.449 RESID 491 (G): H 7.739 7.739 7.369 0.370 RESID 492 (I): N 121.300 121.300 117.689 3.611 RESID 492 (I): HA 3.863 3.863 4.070 -0.207 RESID 492 (I): CA 63.210 63.210 61.712 1.498 RESID 492 (I): CB 40.420 40.420 39.013 1.407 RESID 492 (I): H 7.974 7.974 7.780 0.194 RESID 493 (E): N 129.000 129.000 122.859 6.141 RESID 493 (E): HA 4.285 4.285 4.723 -0.438 RESID 493 (E): CA 56.560 56.560 55.327 1.234 RESID 493 (E): CB 31.860 31.860 31.683 0.177 RESID 493 (E): H 8.645 8.645 8.407 0.238 RESID 494 (L): N 125.600 125.600 115.922 9.678 RESID 494 (L): HA 4.492 4.492 4.599 -0.107 RESID 494 (L): CA 55.350 55.350 54.206 1.144 RESID 494 (L): CB 42.430 42.430 43.869 -1.439 RESID 494 (L): H 8.535 8.535 8.190 0.345 RESID 495 (K): N 123.100 123.100 120.662 2.438 RESID 495 (K): HA 3.991 3.991 3.884 0.107 RESID 495 (K): CA 56.850 56.850 58.099 -1.249 RESID 495 (K): CB 34.550 34.550 32.294 2.256 RESID 495 (K): H 6.202 6.202 7.798 -1.596 RESID 496 (K): N 122.300 122.300 118.855 3.445 RESID 496 (K): HA 4.228 4.228 4.224 0.004 RESID 496 (K): CA 56.820 56.820 57.467 -0.647 RESID 496 (K): CB 34.610 34.610 33.173 1.437 RESID 496 (K): H 7.926 7.926 8.064 -0.138 N HA C CA CB H RESID 431 (E): 4.631 0.276 ----- 0.564 3.629 -0.329 RESID 432 (L): 3.907 0.262 ----- 0.093 1.038 0.348 RESID 433 (P): ----- -0.120 ----- 2.038 0.732 ----- RESID 434 (E): 1.811 -0.493 ----- 3.447 1.785 -0.064 RESID 435 (L): -1.669 ----- ----- 0.051 1.094 -0.544 RESID 436 (L): 2.450 ----- ----- -0.076 1.692 0.055 RESID 437 (R): 2.861 ----- ----- -0.290 1.414 -0.143 RESID 444 (G): ----- ----- ----- 1.752 ----- ----- RESID 445 (D): -2.550 0.078 ----- 1.944 0.813 -0.002 RESID 446 (L): 4.673 ----- ----- 1.217 1.703 -0.197 RESID 447 (P): ----- -0.185 ----- 2.715 -0.914 ----- RESID 448 (K): 2.707 -0.096 ----- 0.026 1.883 -0.356 RESID 449 (F): 2.057 0.318 ----- -1.934 2.420 -0.298 RESID 450 (I): 4.526 0.101 ----- -0.945 1.419 0.057 RESID 451 (E): 2.951 -0.165 ----- 1.109 1.936 0.142 RESID 452 (E): 0.871 -0.096 ----- 1.060 1.584 0.090 RESID 453 (T): 0.303 -0.102 ----- 0.618 1.062 0.187 RESID 454 (E): 2.508 0.061 ----- 1.244 1.200 -0.169 RESID 455 (K): 1.028 -0.062 ----- 2.816 1.554 0.567 RESID 456 (K): -1.294 -0.040 ----- 1.222 1.345 -0.312 RESID 457 (R): 0.569 -0.023 ----- 1.864 1.827 0.456 RESID 458 (I): 0.584 -0.156 ----- 2.421 1.860 0.172 RESID 459 (I): 0.659 -0.106 ----- 2.213 1.147 -0.053 RESID 460 (E): -1.650 0.117 ----- 1.052 1.222 0.302 RESID 461 (A): -0.445 0.012 ----- 1.153 1.498 -0.325 RESID 462 (L): 0.277 -0.508 ----- 1.069 -0.910 0.220 RESID 463 (E): 1.941 0.377 ----- 1.853 1.112 0.610 RESID 464 (K): 0.798 0.043 ----- 1.663 1.700 0.261 RESID 465 (T): -1.366 0.138 ----- 0.166 1.710 -0.222 RESID 466 (G): 1.362 ----- ----- 4.100 ----- 0.255 RESID 467 (Y): -1.889 -0.904 ----- 1.926 -0.411 1.421 RESID 468 (V): 0.892 -0.045 ----- 2.748 -1.422 -0.330 RESID 469 (K): 2.572 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 0.457 ----- ----- RESID 471 (R): 1.791 0.208 ----- 0.216 1.757 -1.425 RESID 472 (A): 3.771 -0.234 ----- 1.655 0.403 -0.071 RESID 473 (A): -2.989 -0.177 ----- 2.066 -0.665 0.538 RESID 474 (K): -2.410 0.139 ----- 0.897 1.147 -0.857 RESID 475 (L): 0.040 0.035 ----- 1.680 1.004 -0.566 RESID 476 (L): 0.512 0.016 ----- 0.163 2.214 -0.260 RESID 477 (G): 5.916 ----- ----- 2.510 ----- 0.017 RESID 478 (Y): 1.234 0.358 ----- -0.157 2.127 0.007 RESID 479 (T): -3.185 0.010 ----- 2.289 ----- 0.276 RESID 480 (L): -2.270 -0.179 ----- 1.425 -0.049 0.016 RESID 481 (R): -0.607 0.075 ----- 0.335 1.546 0.556 RESID 482 (Q): 2.161 -0.096 ----- 0.947 1.724 -0.451 RESID 483 (L): -0.337 -0.023 ----- 0.910 0.472 -0.351 RESID 484 (D): 1.805 0.185 ----- 1.238 0.625 0.775 RESID 485 (Y): -0.527 0.131 ----- 0.164 0.837 -0.127 RESID 486 (R): 0.855 -0.408 ----- 0.804 1.115 -0.345 RESID 487 (I): 0.432 -0.181 ----- 3.468 2.266 0.369 RESID 488 (K): -0.007 0.085 ----- 1.282 1.152 -0.660 RESID 489 (K): 4.461 -0.164 ----- 2.232 1.759 0.590 RESID 490 (Y): -1.507 0.372 ----- -1.067 0.334 0.127 RESID 491 (G): 2.144 ----- ----- 2.449 ----- 0.370 RESID 492 (I): 3.611 -0.207 ----- 1.498 1.407 0.194 RESID 493 (E): 6.141 -0.438 ----- 1.234 0.177 0.238 RESID 494 (L): 9.678 -0.107 ----- 1.144 -1.439 0.345 RESID 495 (K): 2.438 0.107 ----- -1.249 2.256 -1.596 RESID 496 (K): 3.445 0.004 ----- -0.647 1.437 -0.138 DATA CS_STAT_INFO N RMS: 2.809 ppm Count: 56 Average Difference: -1.298 +/- 2.514 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 59 Average Difference: -0.008 +/- 0.255 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: 1.670 ppm Count: 60 Average Difference: -1.178 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 1.485 ppm Count: 54 Average Difference: -1.115 +/- 0.990 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 55 Average Difference: 0.012 +/- 0.495 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.385 0.071 RESID 430 (S): CA 59.810 59.810 59.106 0.704 RESID 430 (S): CB 65.000 65.000 63.887 1.113 RESID 431 (E): N 123.000 123.000 120.945 2.055 RESID 431 (E): HA 4.285 4.285 4.643 -0.358 RESID 431 (E): CA 57.560 57.560 55.392 2.168 RESID 431 (E): CB 31.560 31.560 31.401 0.160 RESID 431 (E): H 8.334 8.334 8.412 -0.078 RESID 432 (L): N 124.600 124.600 123.442 1.158 RESID 432 (L): HA 4.655 4.655 4.715 -0.060 RESID 432 (L): CA 54.740 54.740 52.596 2.143 RESID 432 (L): CB 42.960 42.960 41.686 1.274 RESID 432 (L): H 8.203 8.203 8.470 -0.267 RESID 433 (P): HA 4.392 4.392 4.451 -0.059 RESID 433 (P): CA 64.730 64.730 63.074 1.656 RESID 433 (P): CB 33.210 33.210 30.484 2.726 RESID 434 (E): N 120.800 120.800 120.519 0.281 RESID 434 (E): HA 4.123 4.123 4.525 -0.402 RESID 434 (E): CA 59.170 59.170 55.839 3.331 RESID 434 (E): CB 30.950 30.950 29.892 1.058 RESID 434 (E): H 8.605 8.605 8.601 0.004 RESID 435 (L): N 121.600 121.600 121.129 0.471 RESID 435 (L): CA 57.510 57.510 57.836 -0.326 RESID 435 (L): CB 43.290 43.290 41.866 1.424 RESID 435 (L): H 8.099 8.099 8.287 -0.188 RESID 436 (L): N 121.100 121.100 119.304 1.796 RESID 436 (L): CA 57.040 57.040 57.290 -0.250 RESID 436 (L): CB 43.210 43.210 41.331 1.879 RESID 436 (L): H 7.900 7.900 8.093 -0.193 RESID 437 (R): N 120.900 120.900 118.159 2.741 RESID 437 (R): CA 58.020 58.020 56.628 1.392 RESID 437 (R): CB 31.720 31.720 30.255 1.465 RESID 437 (R): H 7.966 7.966 7.558 0.408 RESID 444 (G): CA 46.440 46.440 44.554 1.886 RESID 445 (D): N 121.100 121.100 121.611 -0.511 RESID 445 (D): HA 4.688 4.688 5.144 -0.456 RESID 445 (D): CA 55.450 55.450 53.745 1.705 RESID 445 (D): CB 42.980 42.980 42.307 0.673 RESID 445 (D): H 8.193 8.193 8.423 -0.230 RESID 446 (L): N 124.200 124.200 123.429 0.771 RESID 446 (L): CA 55.260 55.260 52.368 2.892 RESID 446 (L): CB 42.680 42.680 43.110 -0.430 RESID 446 (L): H 8.269 8.269 8.208 0.061 RESID 447 (P): HA 4.390 4.390 4.593 -0.203 RESID 447 (P): CA 65.130 65.130 62.261 2.869 RESID 447 (P): CB 31.710 31.710 32.796 -1.086 RESID 448 (K): N 121.200 121.200 118.748 2.452 RESID 448 (K): HA 4.224 4.224 4.167 0.057 RESID 448 (K): CA 58.600 58.600 59.070 -0.470 RESID 448 (K): CB 33.850 33.850 32.313 1.537 RESID 448 (K): H 8.322 8.322 8.503 -0.181 RESID 449 (F): N 120.500 120.500 120.623 -0.123 RESID 449 (F): HA 4.617 4.617 4.312 0.305 RESID 449 (F): CA 59.990 59.990 61.367 -1.377 RESID 449 (F): CB 40.270 40.270 38.637 1.633 RESID 449 (F): H 8.136 8.136 8.249 -0.113 RESID 450 (I): N 123.100 123.100 118.581 4.519 RESID 450 (I): HA 3.954 3.954 3.889 0.065 RESID 450 (I): CA 63.730 63.730 64.118 -0.388 RESID 450 (I): CB 39.190 39.190 37.057 2.133 RESID 450 (I): H 8.059 8.059 7.956 0.103 RESID 451 (E): N 123.400 123.400 120.604 2.796 RESID 451 (E): HA 4.078 4.078 4.221 -0.143 RESID 451 (E): CA 60.230 60.230 59.094 1.136 RESID 451 (E): CB 30.800 30.800 28.854 1.946 RESID 451 (E): H 8.198 8.198 8.052 0.146 RESID 452 (E): N 120.100 120.100 119.408 0.692 RESID 452 (E): HA 4.012 4.012 4.025 -0.013 RESID 452 (E): CA 60.020 60.020 59.042 0.978 RESID 452 (E): CB 30.840 30.840 29.614 1.226 RESID 452 (E): H 8.392 8.392 8.219 0.173 RESID 453 (T): N 115.700 115.700 114.692 1.008 RESID 453 (T): HA 3.940 3.940 3.894 0.046 RESID 453 (T): CA 66.710 66.710 65.574 1.136 RESID 453 (T): CB 69.880 69.880 68.615 1.265 RESID 453 (T): H 7.888 7.888 7.485 0.403 RESID 454 (E): N 124.200 124.200 121.792 2.408 RESID 454 (E): HA 4.132 4.132 4.019 0.113 RESID 454 (E): CA 60.460 60.460 59.337 1.123 RESID 454 (E): CB 30.620 30.620 29.466 1.153 RESID 454 (E): H 8.179 8.179 8.360 -0.181 RESID 455 (K): N 119.800 119.800 118.822 0.978 RESID 455 (K): HA 3.472 3.472 3.514 -0.042 RESID 455 (K): CA 61.720 61.720 58.925 2.795 RESID 455 (K): CB 33.550 33.550 31.961 1.589 RESID 455 (K): H 7.968 7.968 7.340 0.628 RESID 456 (K): N 117.200 117.200 118.315 -1.115 RESID 456 (K): HA 3.912 3.912 3.934 -0.022 RESID 456 (K): CA 60.820 60.820 59.555 1.265 RESID 456 (K): CB 33.580 33.580 32.182 1.398 RESID 456 (K): H 7.573 7.573 7.857 -0.284 RESID 457 (R): N 120.200 120.200 119.633 0.567 RESID 457 (R): HA 4.070 4.070 4.083 -0.013 RESID 457 (R): CA 60.510 60.510 58.668 1.842 RESID 457 (R): CB 31.650 31.650 29.841 1.809 RESID 457 (R): H 7.951 7.951 7.444 0.507 RESID 458 (I): N 121.200 121.200 120.574 0.626 RESID 458 (I): HA 3.711 3.711 3.879 -0.168 RESID 458 (I): CA 66.830 66.830 64.359 2.471 RESID 458 (I): CB 39.040 39.040 37.200 1.839 RESID 458 (I): H 8.331 8.331 8.149 0.182 RESID 459 (I): N 121.200 121.200 120.658 0.542 RESID 459 (I): HA 3.525 3.525 3.642 -0.117 RESID 459 (I): CA 67.790 67.790 65.540 2.250 RESID 459 (I): CB 39.390 39.390 38.268 1.122 RESID 459 (I): H 8.247 8.247 8.420 -0.173 RESID 460 (E): N 118.800 118.800 120.475 -1.675 RESID 460 (E): HA 4.005 4.005 3.898 0.106 RESID 460 (E): CA 61.010 61.010 59.930 1.080 RESID 460 (E): CB 30.740 30.740 29.526 1.214 RESID 460 (E): H 8.270 8.270 7.956 0.314 RESID 461 (A): N 121.800 121.800 122.308 -0.508 RESID 461 (A): HA 4.048 4.048 4.028 0.020 RESID 461 (A): CA 56.180 56.180 55.045 1.135 RESID 461 (A): CB 19.800 19.800 18.302 1.498 RESID 461 (A): H 7.863 7.863 8.172 -0.309 RESID 462 (L): N 120.000 120.000 119.622 0.378 RESID 462 (L): HA 3.459 3.459 3.965 -0.506 RESID 462 (L): CA 59.000 59.000 57.912 1.088 RESID 462 (L): CB 41.010 41.010 41.878 -0.868 RESID 462 (L): H 8.389 8.389 8.195 0.194 RESID 463 (E): N 120.700 120.700 118.592 2.108 RESID 463 (E): HA 3.818 3.818 3.472 0.346 RESID 463 (E): CA 61.200 61.200 59.364 1.836 RESID 463 (E): CB 30.290 30.290 29.160 1.130 RESID 463 (E): H 8.758 8.758 8.133 0.625 RESID 464 (K): N 118.800 118.800 117.922 0.878 RESID 464 (K): HA 4.163 4.163 4.079 0.084 RESID 464 (K): CA 59.900 59.900 58.378 1.522 RESID 464 (K): CB 34.010 34.010 32.467 1.543 RESID 464 (K): H 8.168 8.168 7.867 0.301 RESID 465 (T): N 106.700 106.700 107.126 -0.426 RESID 465 (T): HA 4.493 4.493 4.354 0.139 RESID 465 (T): CA 61.850 61.850 62.159 -0.309 RESID 465 (T): CB 71.080 71.080 69.576 1.504 RESID 465 (T): H 7.440 7.440 7.663 -0.223 RESID 466 (G): N 112.200 112.200 110.426 1.774 RESID 466 (G): CA 48.700 48.700 44.576 4.124 RESID 466 (G): H 7.665 7.665 7.425 0.240 RESID 467 (Y): N 112.200 112.200 114.340 -2.140 RESID 467 (Y): HA 3.168 3.168 4.036 -0.868 RESID 467 (Y): CA 61.450 61.450 59.571 1.879 RESID 467 (Y): CB 35.440 35.440 35.913 -0.472 RESID 467 (Y): H 9.465 9.465 8.055 1.410 RESID 468 (V): N 119.100 119.100 118.502 0.598 RESID 468 (V): HA 4.228 4.228 4.361 -0.133 RESID 468 (V): CA 63.490 63.490 60.878 2.612 RESID 468 (V): CB 32.400 32.400 33.535 -1.135 RESID 468 (V): H 6.992 6.992 7.292 -0.300 RESID 469 (K): N 130.500 130.500 127.313 3.187 RESID 470 (S): CA 62.760 62.760 62.251 0.509 RESID 471 (R): N 122.000 122.000 121.388 0.612 RESID 471 (R): HA 4.234 4.234 4.057 0.177 RESID 471 (R): CA 59.580 59.580 59.002 0.578 RESID 471 (R): CB 31.750 31.750 29.948 1.802 RESID 471 (R): H 6.879 6.879 8.325 -1.446 RESID 472 (A): N 125.100 125.100 121.413 3.687 RESID 472 (A): HA 3.811 3.811 4.051 -0.240 RESID 472 (A): CA 56.650 56.650 54.968 1.682 RESID 472 (A): CB 18.610 18.610 18.175 0.435 RESID 472 (A): H 8.254 8.254 8.161 0.093 RESID 473 (A): N 118.900 118.900 121.918 -3.018 RESID 473 (A): HA 3.827 3.827 4.000 -0.173 RESID 473 (A): CA 57.350 57.350 55.321 2.029 RESID 473 (A): CB 17.900 17.900 18.638 -0.738 RESID 473 (A): H 8.804 8.804 8.267 0.537 RESID 474 (K): N 116.800 116.800 118.718 -1.918 RESID 474 (K): HA 4.166 4.166 4.011 0.155 RESID 474 (K): CA 59.880 59.880 58.923 0.957 RESID 474 (K): CB 33.380 33.380 32.214 1.166 RESID 474 (K): H 7.070 7.070 7.895 -0.825 RESID 475 (L): N 120.400 120.400 120.603 -0.203 RESID 475 (L): HA 4.079 4.079 4.012 0.067 RESID 475 (L): CA 58.980 58.980 57.402 1.578 RESID 475 (L): CB 43.390 43.390 42.306 1.084 RESID 475 (L): H 7.569 7.569 8.162 -0.593 RESID 476 (L): N 117.100 117.100 117.548 -0.448 RESID 476 (L): HA 3.968 3.968 4.000 -0.032 RESID 476 (L): CA 56.300 56.300 55.980 0.320 RESID 476 (L): CB 44.840 44.840 42.465 2.375 RESID 476 (L): H 7.565 7.565 7.920 -0.355 RESID 477 (G): N 108.100 108.100 102.603 5.497 RESID 477 (G): CA 46.980 46.980 44.471 2.509 RESID 477 (G): H 7.797 7.797 7.911 -0.114 RESID 478 (Y): N 119.700 119.700 118.527 1.173 RESID 478 (Y): HA 5.340 5.340 4.987 0.353 RESID 478 (Y): CA 54.850 54.850 54.948 -0.098 RESID 478 (Y): CB 42.680 42.680 40.478 2.202 RESID 478 (Y): H 8.081 8.081 8.089 -0.008 RESID 479 (T): N 110.800 110.800 114.103 -3.303 RESID 479 (T): HA 4.528 4.528 4.523 0.005 RESID 479 (T): CA 61.880 61.880 59.666 2.214 RESID 479 (T): H 8.516 8.516 8.206 0.310 RESID 480 (L): N 123.500 123.500 125.207 -1.707 RESID 480 (L): HA 3.916 3.916 4.130 -0.214 RESID 480 (L): CA 59.780 59.780 58.392 1.387 RESID 480 (L): CB 42.060 42.060 42.059 0.001 RESID 480 (L): H 8.847 8.847 8.976 -0.129 RESID 481 (R): N 118.200 118.200 118.906 -0.706 RESID 481 (R): HA 4.130 4.130 3.967 0.163 RESID 481 (R): CA 60.510 60.510 60.202 0.308 RESID 481 (R): CB 31.150 31.150 29.665 1.485 RESID 481 (R): H 8.280 8.280 7.738 0.542 RESID 482 (Q): N 120.100 120.100 117.968 2.132 RESID 482 (Q): HA 3.989 3.989 4.084 -0.095 RESID 482 (Q): CA 59.610 59.610 58.625 0.985 RESID 482 (Q): CB 29.800 29.800 28.038 1.762 RESID 482 (Q): H 7.773 7.773 8.215 -0.442 RESID 483 (L): N 121.000 121.000 121.197 -0.197 RESID 483 (L): HA 4.033 4.033 4.051 -0.018 RESID 483 (L): CA 59.510 59.510 58.917 0.592 RESID 483 (L): CB 42.500 42.500 42.004 0.496 RESID 483 (L): H 8.362 8.362 8.650 -0.288 RESID 484 (D): N 120.800 120.800 119.054 1.746 RESID 484 (D): HA 4.442 4.442 4.298 0.144 RESID 484 (D): CA 59.050 59.050 57.289 1.761 RESID 484 (D): CB 41.540 41.540 40.684 0.856 RESID 484 (D): H 8.776 8.776 8.117 0.659 RESID 485 (Y): N 119.900 119.900 120.050 -0.150 RESID 485 (Y): HA 4.222 4.222 4.105 0.117 RESID 485 (Y): CA 62.140 62.140 61.913 0.227 RESID 485 (Y): CB 39.280 39.280 38.411 0.869 RESID 485 (Y): H 8.033 8.033 8.161 -0.128 RESID 486 (R): N 119.500 119.500 119.214 0.286 RESID 486 (R): HA 3.448 3.448 3.948 -0.500 RESID 486 (R): CA 60.270 60.270 59.043 1.227 RESID 486 (R): CB 31.150 31.150 29.898 1.252 RESID 486 (R): H 7.625 7.625 7.956 -0.331 RESID 487 (I): N 121.100 121.100 120.791 0.309 RESID 487 (I): HA 3.641 3.641 3.818 -0.177 RESID 487 (I): CA 67.590 67.590 64.086 3.504 RESID 487 (I): CB 39.320 39.320 37.052 2.268 RESID 487 (I): H 8.779 8.779 8.366 0.413 RESID 488 (K): N 118.600 118.600 119.048 -0.448 RESID 488 (K): HA 4.100 4.100 4.048 0.052 RESID 488 (K): CA 60.010 60.010 58.992 1.018 RESID 488 (K): CB 33.310 33.310 32.004 1.306 RESID 488 (K): H 7.396 7.396 8.100 -0.704 RESID 489 (K): N 122.200 122.200 118.437 3.763 RESID 489 (K): HA 3.731 3.731 3.918 -0.187 RESID 489 (K): CA 60.130 60.130 58.407 1.722 RESID 489 (K): CB 34.040 34.040 32.344 1.696 RESID 489 (K): H 8.209 8.209 7.481 0.728 RESID 490 (Y): N 113.900 113.900 116.690 -2.790 RESID 490 (Y): HA 4.852 4.852 4.516 0.336 RESID 490 (Y): CA 57.110 57.110 58.384 -1.274 RESID 490 (Y): CB 39.240 39.240 38.742 0.498 RESID 490 (Y): H 8.039 8.039 7.841 0.198 RESID 491 (G): N 110.900 110.900 108.071 2.829 RESID 491 (G): CA 48.390 48.390 45.836 2.554 RESID 491 (G): H 7.739 7.739 7.354 0.385 RESID 492 (I): N 121.300 121.300 118.766 2.534 RESID 492 (I): HA 3.863 3.863 4.133 -0.270 RESID 492 (I): CA 63.210 63.210 61.523 1.687 RESID 492 (I): CB 40.420 40.420 39.070 1.350 RESID 492 (I): H 7.974 7.974 7.881 0.093 RESID 493 (E): N 129.000 129.000 124.508 4.492 RESID 493 (E): HA 4.285 4.285 4.552 -0.267 RESID 493 (E): CA 56.560 56.560 55.293 1.267 RESID 493 (E): CB 31.860 31.860 31.363 0.497 RESID 493 (E): H 8.645 8.645 8.281 0.364 RESID 494 (L): N 125.600 125.600 115.273 10.327 RESID 494 (L): HA 4.492 4.492 4.322 0.170 RESID 494 (L): CA 55.350 55.350 53.607 1.743 RESID 494 (L): CB 42.430 42.430 44.538 -2.108 RESID 494 (L): H 8.535 8.535 7.971 0.564 RESID 495 (K): N 123.100 123.100 123.157 -0.057 RESID 495 (K): HA 3.991 3.991 4.102 -0.111 RESID 495 (K): CA 56.850 56.850 56.596 0.254 RESID 495 (K): CB 34.550 34.550 32.057 2.493 RESID 495 (K): H 6.202 6.202 7.973 -1.771 RESID 496 (K): N 122.300 122.300 123.277 -0.977 RESID 496 (K): HA 4.228 4.228 4.288 -0.060 RESID 496 (K): CA 56.820 56.820 54.301 2.518 RESID 496 (K): CB 34.610 34.610 34.571 0.039 RESID 496 (K): H 7.926 7.926 7.637 0.289 N HA C CA CB H RESID 431 (E): 2.055 -0.358 ----- 2.168 0.160 -0.078 RESID 432 (L): 1.158 -0.060 ----- 2.143 1.274 -0.267 RESID 433 (P): ----- -0.059 ----- 1.656 2.726 ----- RESID 434 (E): 0.281 -0.402 ----- 3.331 1.058 0.004 RESID 435 (L): 0.471 ----- ----- -0.326 1.424 -0.188 RESID 436 (L): 1.796 ----- ----- -0.250 1.879 -0.193 RESID 437 (R): 2.741 ----- ----- 1.392 1.465 0.408 RESID 444 (G): ----- ----- ----- 1.886 ----- ----- RESID 445 (D): -0.511 -0.456 ----- 1.705 0.673 -0.230 RESID 446 (L): 0.771 ----- ----- 2.892 -0.430 0.061 RESID 447 (P): ----- -0.203 ----- 2.869 -1.086 ----- RESID 448 (K): 2.452 0.057 ----- -0.470 1.537 -0.181 RESID 449 (F): -0.123 0.305 ----- -1.377 1.633 -0.113 RESID 450 (I): 4.519 0.065 ----- -0.388 2.133 0.103 RESID 451 (E): 2.796 -0.143 ----- 1.136 1.946 0.146 RESID 452 (E): 0.692 -0.013 ----- 0.978 1.226 0.173 RESID 453 (T): 1.008 0.046 ----- 1.136 1.265 0.403 RESID 454 (E): 2.408 0.113 ----- 1.123 1.153 -0.181 RESID 455 (K): 0.978 -0.042 ----- 2.795 1.589 0.628 RESID 456 (K): -1.115 -0.022 ----- 1.265 1.398 -0.284 RESID 457 (R): 0.567 -0.013 ----- 1.842 1.809 0.507 RESID 458 (I): 0.626 -0.168 ----- 2.471 1.839 0.182 RESID 459 (I): 0.542 -0.117 ----- 2.250 1.122 -0.173 RESID 460 (E): -1.675 0.106 ----- 1.080 1.214 0.314 RESID 461 (A): -0.508 0.020 ----- 1.135 1.498 -0.309 RESID 462 (L): 0.378 -0.506 ----- 1.088 -0.868 0.194 RESID 463 (E): 2.108 0.346 ----- 1.836 1.130 0.625 RESID 464 (K): 0.878 0.084 ----- 1.522 1.543 0.301 RESID 465 (T): -0.426 0.139 ----- -0.309 1.504 -0.223 RESID 466 (G): 1.774 ----- ----- 4.124 ----- 0.240 RESID 467 (Y): -2.140 -0.868 ----- 1.879 -0.472 1.410 RESID 468 (V): 0.598 -0.133 ----- 2.612 -1.135 -0.300 RESID 469 (K): 3.187 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 0.509 ----- ----- RESID 471 (R): 0.612 0.177 ----- 0.578 1.802 -1.446 RESID 472 (A): 3.687 -0.240 ----- 1.682 0.435 0.093 RESID 473 (A): -3.018 -0.173 ----- 2.029 -0.738 0.537 RESID 474 (K): -1.918 0.155 ----- 0.957 1.166 -0.825 RESID 475 (L): -0.203 0.067 ----- 1.578 1.084 -0.593 RESID 476 (L): -0.448 -0.032 ----- 0.320 2.375 -0.355 RESID 477 (G): 5.497 ----- ----- 2.509 ----- -0.114 RESID 478 (Y): 1.173 0.353 ----- -0.098 2.202 -0.008 RESID 479 (T): -3.303 0.005 ----- 2.214 ----- 0.310 RESID 480 (L): -1.707 -0.214 ----- 1.387 0.001 -0.129 RESID 481 (R): -0.706 0.163 ----- 0.308 1.485 0.542 RESID 482 (Q): 2.132 -0.095 ----- 0.985 1.762 -0.442 RESID 483 (L): -0.197 -0.018 ----- 0.592 0.496 -0.288 RESID 484 (D): 1.746 0.144 ----- 1.761 0.856 0.659 RESID 485 (Y): -0.150 0.117 ----- 0.227 0.869 -0.128 RESID 486 (R): 0.286 -0.500 ----- 1.227 1.252 -0.331 RESID 487 (I): 0.309 -0.177 ----- 3.504 2.268 0.413 RESID 488 (K): -0.448 0.052 ----- 1.018 1.306 -0.704 RESID 489 (K): 3.763 -0.187 ----- 1.722 1.696 0.728 RESID 490 (Y): -2.790 0.336 ----- -1.274 0.498 0.198 RESID 491 (G): 2.829 ----- ----- 2.554 ----- 0.385 RESID 492 (I): 2.534 -0.270 ----- 1.687 1.350 0.093 RESID 493 (E): 4.492 -0.267 ----- 1.267 0.497 0.364 RESID 494 (L): 10.327 0.170 ----- 1.743 -2.108 0.564 RESID 495 (K): -0.057 -0.111 ----- 0.254 2.493 -1.771 RESID 496 (K): -0.977 -0.060 ----- 2.518 0.039 0.289 DATA CS_STAT_INFO N RMS: 2.443 ppm Count: 56 Average Difference: -0.924 +/- 2.282 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 59 Average Difference: 0.004 +/- 0.259 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: 1.757 ppm Count: 60 Average Difference: -1.361 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.436 ppm Count: 54 Average Difference: -1.045 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 55 Average Difference: -0.019 +/- 0.513 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 430 (S): HA 4.456 4.456 4.764 -0.308 RESID 430 (S): CA 59.810 59.810 57.897 1.913 RESID 430 (S): CB 65.000 65.000 64.004 0.996 RESID 431 (E): N 123.000 123.000 122.421 0.579 RESID 431 (E): HA 4.285 4.285 4.314 -0.029 RESID 431 (E): CA 57.560 57.560 56.756 0.804 RESID 431 (E): CB 31.560 31.560 30.159 1.401 RESID 431 (E): H 8.334 8.334 8.639 -0.305 RESID 432 (L): N 124.600 124.600 120.346 4.254 RESID 432 (L): HA 4.655 4.655 4.829 -0.174 RESID 432 (L): CA 54.740 54.740 52.032 2.708 RESID 432 (L): CB 42.960 42.960 40.972 1.988 RESID 432 (L): H 8.203 8.203 7.730 0.473 RESID 433 (P): HA 4.392 4.392 4.451 -0.059 RESID 433 (P): CA 64.730 64.730 62.299 2.431 RESID 433 (P): CB 33.210 33.210 32.490 0.720 RESID 434 (E): N 120.800 120.800 117.860 2.940 RESID 434 (E): HA 4.123 4.123 4.519 -0.396 RESID 434 (E): CA 59.170 59.170 55.820 3.350 RESID 434 (E): CB 30.950 30.950 28.457 2.493 RESID 434 (E): H 8.605 8.605 8.530 0.075 RESID 435 (L): N 121.600 121.600 121.649 -0.049 RESID 435 (L): CA 57.510 57.510 57.590 -0.081 RESID 435 (L): CB 43.290 43.290 41.541 1.749 RESID 435 (L): H 8.099 8.099 8.052 0.047 RESID 436 (L): N 121.100 121.100 117.990 3.110 RESID 436 (L): CA 57.040 57.040 56.884 0.156 RESID 436 (L): CB 43.210 43.210 42.036 1.174 RESID 436 (L): H 7.900 7.900 8.047 -0.147 RESID 437 (R): N 120.900 120.900 118.165 2.735 RESID 437 (R): CA 58.020 58.020 57.925 0.095 RESID 437 (R): CB 31.720 31.720 30.390 1.330 RESID 437 (R): H 7.966 7.966 7.994 -0.028 RESID 444 (G): CA 46.440 46.440 45.114 1.327 RESID 445 (D): N 121.100 121.100 120.277 0.823 RESID 445 (D): HA 4.688 4.688 4.654 0.034 RESID 445 (D): CA 55.450 55.450 53.882 1.568 RESID 445 (D): CB 42.980 42.980 41.181 1.799 RESID 445 (D): H 8.193 8.193 7.987 0.206 RESID 446 (L): N 124.200 124.200 117.954 6.246 RESID 446 (L): CA 55.260 55.260 54.607 0.653 RESID 446 (L): CB 42.680 42.680 41.052 1.628 RESID 446 (L): H 8.269 8.269 8.289 -0.020 RESID 447 (P): HA 4.390 4.390 4.552 -0.162 RESID 447 (P): CA 65.130 65.130 62.444 2.686 RESID 447 (P): CB 31.710 31.710 32.609 -0.900 RESID 448 (K): N 121.200 121.200 122.667 -1.467 RESID 448 (K): HA 4.224 4.224 4.125 0.099 RESID 448 (K): CA 58.600 58.600 59.236 -0.636 RESID 448 (K): CB 33.850 33.850 32.104 1.746 RESID 448 (K): H 8.322 8.322 8.371 -0.049 RESID 449 (F): N 120.500 120.500 119.344 1.156 RESID 449 (F): HA 4.617 4.617 4.340 0.277 RESID 449 (F): CA 59.990 59.990 61.581 -1.591 RESID 449 (F): CB 40.270 40.270 37.636 2.634 RESID 449 (F): H 8.136 8.136 8.097 0.039 RESID 450 (I): N 123.100 123.100 118.597 4.503 RESID 450 (I): HA 3.954 3.954 3.854 0.100 RESID 450 (I): CA 63.730 63.730 64.400 -0.670 RESID 450 (I): CB 39.190 39.190 36.615 2.575 RESID 450 (I): H 8.059 8.059 8.295 -0.236 RESID 451 (E): N 123.400 123.400 119.490 3.910 RESID 451 (E): HA 4.078 4.078 4.225 -0.147 RESID 451 (E): CA 60.230 60.230 59.109 1.121 RESID 451 (E): CB 30.800 30.800 29.034 1.766 RESID 451 (E): H 8.198 8.198 7.993 0.205 RESID 452 (E): N 120.100 120.100 120.620 -0.520 RESID 452 (E): HA 4.012 4.012 4.024 -0.012 RESID 452 (E): CA 60.020 60.020 59.219 0.801 RESID 452 (E): CB 30.840 30.840 29.527 1.313 RESID 452 (E): H 8.392 8.392 8.257 0.135 RESID 453 (T): N 115.700 115.700 115.249 0.451 RESID 453 (T): HA 3.940 3.940 4.059 -0.119 RESID 453 (T): CA 66.710 66.710 65.881 0.829 RESID 453 (T): CB 69.880 69.880 68.922 0.958 RESID 453 (T): H 7.888 7.888 8.290 -0.402 RESID 454 (E): N 124.200 124.200 121.663 2.537 RESID 454 (E): HA 4.132 4.132 3.976 0.156 RESID 454 (E): CA 60.460 60.460 59.637 0.823 RESID 454 (E): CB 30.620 30.620 29.654 0.966 RESID 454 (E): H 8.179 8.179 8.445 -0.266 RESID 455 (K): N 119.800 119.800 118.933 0.867 RESID 455 (K): HA 3.472 3.472 3.537 -0.065 RESID 455 (K): CA 61.720 61.720 58.825 2.895 RESID 455 (K): CB 33.550 33.550 31.967 1.583 RESID 455 (K): H 7.968 7.968 7.339 0.629 RESID 456 (K): N 117.200 117.200 118.512 -1.312 RESID 456 (K): HA 3.912 3.912 3.968 -0.056 RESID 456 (K): CA 60.820 60.820 59.595 1.225 RESID 456 (K): CB 33.580 33.580 32.241 1.339 RESID 456 (K): H 7.573 7.573 7.927 -0.354 RESID 457 (R): N 120.200 120.200 119.505 0.695 RESID 457 (R): HA 4.070 4.070 4.103 -0.033 RESID 457 (R): CA 60.510 60.510 58.643 1.867 RESID 457 (R): CB 31.650 31.650 29.947 1.703 RESID 457 (R): H 7.951 7.951 7.509 0.442 RESID 458 (I): N 121.200 121.200 120.579 0.621 RESID 458 (I): HA 3.711 3.711 3.875 -0.164 RESID 458 (I): CA 66.830 66.830 64.418 2.413 RESID 458 (I): CB 39.040 39.040 37.206 1.834 RESID 458 (I): H 8.331 8.331 8.156 0.175 RESID 459 (I): N 121.200 121.200 120.638 0.562 RESID 459 (I): HA 3.525 3.525 3.645 -0.120 RESID 459 (I): CA 67.790 67.790 65.531 2.259 RESID 459 (I): CB 39.390 39.390 38.260 1.130 RESID 459 (I): H 8.247 8.247 8.311 -0.064 RESID 460 (E): N 118.800 118.800 120.488 -1.688 RESID 460 (E): HA 4.005 4.005 3.906 0.099 RESID 460 (E): CA 61.010 61.010 59.945 1.065 RESID 460 (E): CB 30.740 30.740 29.531 1.209 RESID 460 (E): H 8.270 8.270 7.987 0.283 RESID 461 (A): N 121.800 121.800 122.315 -0.515 RESID 461 (A): HA 4.048 4.048 4.036 0.012 RESID 461 (A): CA 56.180 56.180 55.042 1.138 RESID 461 (A): CB 19.800 19.800 18.308 1.492 RESID 461 (A): H 7.863 7.863 8.183 -0.320 RESID 462 (L): N 120.000 120.000 119.631 0.369 RESID 462 (L): HA 3.459 3.459 3.969 -0.510 RESID 462 (L): CA 59.000 59.000 57.903 1.097 RESID 462 (L): CB 41.010 41.010 41.889 -0.879 RESID 462 (L): H 8.389 8.389 8.203 0.186 RESID 463 (E): N 120.700 120.700 118.528 2.172 RESID 463 (E): HA 3.818 3.818 3.480 0.338 RESID 463 (E): CA 61.200 61.200 59.354 1.846 RESID 463 (E): CB 30.290 30.290 29.142 1.148 RESID 463 (E): H 8.758 8.758 8.169 0.589 RESID 464 (K): N 118.800 118.800 117.675 1.125 RESID 464 (K): HA 4.163 4.163 4.107 0.056 RESID 464 (K): CA 59.900 59.900 58.482 1.418 RESID 464 (K): CB 34.010 34.010 32.548 1.462 RESID 464 (K): H 8.168 8.168 7.884 0.284 RESID 465 (T): N 106.700 106.700 107.829 -1.129 RESID 465 (T): HA 4.493 4.493 4.314 0.179 RESID 465 (T): CA 61.850 61.850 62.577 -0.727 RESID 465 (T): CB 71.080 71.080 70.085 0.995 RESID 465 (T): H 7.440 7.440 7.704 -0.264 RESID 466 (G): N 112.200 112.200 110.798 1.402 RESID 466 (G): CA 48.700 48.700 44.709 3.991 RESID 466 (G): H 7.665 7.665 7.512 0.153 RESID 467 (Y): N 112.200 112.200 114.079 -1.879 RESID 467 (Y): HA 3.168 3.168 4.081 -0.913 RESID 467 (Y): CA 61.450 61.450 59.527 1.923 RESID 467 (Y): CB 35.440 35.440 36.234 -0.794 RESID 467 (Y): H 9.465 9.465 8.077 1.388 RESID 468 (V): N 119.100 119.100 118.702 0.398 RESID 468 (V): HA 4.228 4.228 4.255 -0.027 RESID 468 (V): CA 63.490 63.490 61.071 2.419 RESID 468 (V): CB 32.400 32.400 33.906 -1.506 RESID 468 (V): H 6.992 6.992 7.324 -0.332 RESID 469 (K): N 130.500 130.500 127.477 3.023 RESID 470 (S): CA 62.760 62.760 62.501 0.259 RESID 471 (R): N 122.000 122.000 121.377 0.623 RESID 471 (R): HA 4.234 4.234 4.053 0.181 RESID 471 (R): CA 59.580 59.580 59.003 0.577 RESID 471 (R): CB 31.750 31.750 29.948 1.802 RESID 471 (R): H 6.879 6.879 8.269 -1.390 RESID 472 (A): N 125.100 125.100 121.401 3.699 RESID 472 (A): HA 3.811 3.811 4.046 -0.235 RESID 472 (A): CA 56.650 56.650 55.004 1.646 RESID 472 (A): CB 18.610 18.610 18.201 0.409 RESID 472 (A): H 8.254 8.254 8.234 0.020 RESID 473 (A): N 118.900 118.900 121.840 -2.940 RESID 473 (A): HA 3.827 3.827 4.002 -0.175 RESID 473 (A): CA 57.350 57.350 55.300 2.050 RESID 473 (A): CB 17.900 17.900 18.553 -0.653 RESID 473 (A): H 8.804 8.804 8.249 0.555 RESID 474 (K): N 116.800 116.800 119.291 -2.491 RESID 474 (K): HA 4.166 4.166 4.027 0.139 RESID 474 (K): CA 59.880 59.880 58.971 0.909 RESID 474 (K): CB 33.380 33.380 32.221 1.159 RESID 474 (K): H 7.070 7.070 7.937 -0.867 RESID 475 (L): N 120.400 120.400 120.368 0.032 RESID 475 (L): HA 4.079 4.079 4.042 0.037 RESID 475 (L): CA 58.980 58.980 57.294 1.687 RESID 475 (L): CB 43.390 43.390 42.373 1.017 RESID 475 (L): H 7.569 7.569 8.113 -0.544 RESID 476 (L): N 117.100 117.100 116.429 0.671 RESID 476 (L): HA 3.968 3.968 3.932 0.036 RESID 476 (L): CA 56.300 56.300 56.168 0.132 RESID 476 (L): CB 44.840 44.840 42.634 2.206 RESID 476 (L): H 7.565 7.565 7.853 -0.288 RESID 477 (G): N 108.100 108.100 102.001 6.099 RESID 477 (G): CA 46.980 46.980 44.490 2.490 RESID 477 (G): H 7.797 7.797 7.773 0.024 RESID 478 (Y): N 119.700 119.700 118.359 1.341 RESID 478 (Y): HA 5.340 5.340 4.968 0.372 RESID 478 (Y): CA 54.850 54.850 54.975 -0.125 RESID 478 (Y): CB 42.680 42.680 40.485 2.195 RESID 478 (Y): H 8.081 8.081 8.037 0.044 RESID 479 (T): N 110.800 110.800 113.746 -2.946 RESID 479 (T): HA 4.528 4.528 4.532 -0.004 RESID 479 (T): CA 61.880 61.880 60.382 1.498 RESID 479 (T): H 8.516 8.516 8.243 0.273 RESID 480 (L): N 123.500 123.500 124.352 -0.852 RESID 480 (L): HA 3.916 3.916 4.176 -0.260 RESID 480 (L): CA 59.780 59.780 58.118 1.662 RESID 480 (L): CB 42.060 42.060 41.940 0.120 RESID 480 (L): H 8.847 8.847 8.813 0.034 RESID 481 (R): N 118.200 118.200 119.018 -0.818 RESID 481 (R): HA 4.130 4.130 4.097 0.033 RESID 481 (R): CA 60.510 60.510 59.409 1.101 RESID 481 (R): CB 31.150 31.150 29.246 1.904 RESID 481 (R): H 8.280 8.280 7.684 0.596 RESID 482 (Q): N 120.100 120.100 117.642 2.458 RESID 482 (Q): HA 3.989 3.989 4.090 -0.101 RESID 482 (Q): CA 59.610 59.610 58.796 0.814 RESID 482 (Q): CB 29.800 29.800 27.973 1.827 RESID 482 (Q): H 7.773 7.773 8.240 -0.467 RESID 483 (L): N 121.000 121.000 121.355 -0.355 RESID 483 (L): HA 4.033 4.033 4.052 -0.019 RESID 483 (L): CA 59.510 59.510 58.571 0.939 RESID 483 (L): CB 42.500 42.500 42.030 0.470 RESID 483 (L): H 8.362 8.362 8.714 -0.352 RESID 484 (D): N 120.800 120.800 119.009 1.791 RESID 484 (D): HA 4.442 4.442 4.246 0.196 RESID 484 (D): CA 59.050 59.050 57.978 1.072 RESID 484 (D): CB 41.540 41.540 40.977 0.563 RESID 484 (D): H 8.776 8.776 8.086 0.690 RESID 485 (Y): N 119.900 119.900 120.508 -0.608 RESID 485 (Y): HA 4.222 4.222 4.091 0.131 RESID 485 (Y): CA 62.140 62.140 61.917 0.223 RESID 485 (Y): CB 39.280 39.280 38.392 0.888 RESID 485 (Y): H 8.033 8.033 8.196 -0.163 RESID 486 (R): N 119.500 119.500 118.859 0.641 RESID 486 (R): HA 3.448 3.448 3.919 -0.471 RESID 486 (R): CA 60.270 60.270 59.318 0.952 RESID 486 (R): CB 31.150 31.150 29.916 1.234 RESID 486 (R): H 7.625 7.625 7.982 -0.357 RESID 487 (I): N 121.100 121.100 120.671 0.429 RESID 487 (I): HA 3.641 3.641 3.807 -0.166 RESID 487 (I): CA 67.590 67.590 64.195 3.395 RESID 487 (I): CB 39.320 39.320 37.050 2.270 RESID 487 (I): H 8.779 8.779 8.391 0.388 RESID 488 (K): N 118.600 118.600 118.556 0.044 RESID 488 (K): HA 4.100 4.100 4.015 0.085 RESID 488 (K): CA 60.010 60.010 58.679 1.331 RESID 488 (K): CB 33.310 33.310 32.177 1.133 RESID 488 (K): H 7.396 7.396 8.047 -0.651 RESID 489 (K): N 122.200 122.200 117.815 4.385 RESID 489 (K): HA 3.731 3.731 3.904 -0.173 RESID 489 (K): CA 60.130 60.130 57.978 2.152 RESID 489 (K): CB 34.040 34.040 32.243 1.797 RESID 489 (K): H 8.209 8.209 7.731 0.478 RESID 490 (Y): N 113.900 113.900 115.501 -1.601 RESID 490 (Y): HA 4.852 4.852 4.462 0.390 RESID 490 (Y): CA 57.110 57.110 58.177 -1.067 RESID 490 (Y): CB 39.240 39.240 38.942 0.298 RESID 490 (Y): H 8.039 8.039 7.941 0.098 RESID 491 (G): N 110.900 110.900 108.115 2.785 RESID 491 (G): CA 48.390 48.390 45.863 2.527 RESID 491 (G): H 7.739 7.739 7.301 0.438 RESID 492 (I): N 121.300 121.300 118.134 3.166 RESID 492 (I): HA 3.863 3.863 4.140 -0.277 RESID 492 (I): CA 63.210 63.210 61.566 1.644 RESID 492 (I): CB 40.420 40.420 39.079 1.341 RESID 492 (I): H 7.974 7.974 7.679 0.295 RESID 493 (E): N 129.000 129.000 124.487 4.513 RESID 493 (E): HA 4.285 4.285 4.651 -0.366 RESID 493 (E): CA 56.560 56.560 54.871 1.689 RESID 493 (E): CB 31.860 31.860 31.645 0.215 RESID 493 (E): H 8.645 8.645 8.364 0.281 RESID 494 (L): N 125.600 125.600 114.614 10.986 RESID 494 (L): HA 4.492 4.492 4.520 -0.028 RESID 494 (L): CA 55.350 55.350 54.149 1.201 RESID 494 (L): CB 42.430 42.430 44.465 -2.035 RESID 494 (L): H 8.535 8.535 7.994 0.541 RESID 495 (K): N 123.100 123.100 123.347 -0.247 RESID 495 (K): HA 3.991 3.991 4.304 -0.313 RESID 495 (K): CA 56.850 56.850 56.428 0.422 RESID 495 (K): CB 34.550 34.550 32.364 2.186 RESID 495 (K): H 6.202 6.202 7.987 -1.785 RESID 496 (K): N 122.300 122.300 123.962 -1.662 RESID 496 (K): HA 4.228 4.228 4.541 -0.313 RESID 496 (K): CA 56.820 56.820 55.197 1.623 RESID 496 (K): CB 34.610 34.610 35.211 -0.601 RESID 496 (K): H 7.926 7.926 7.951 -0.025 N HA C CA CB H RESID 431 (E): 0.579 -0.029 ----- 0.804 1.401 -0.305 RESID 432 (L): 4.254 -0.174 ----- 2.708 1.988 0.473 RESID 433 (P): ----- -0.059 ----- 2.431 0.720 ----- RESID 434 (E): 2.940 -0.396 ----- 3.350 2.493 0.075 RESID 435 (L): -0.049 ----- ----- -0.081 1.749 0.047 RESID 436 (L): 3.110 ----- ----- 0.156 1.174 -0.147 RESID 437 (R): 2.735 ----- ----- 0.095 1.330 -0.028 RESID 444 (G): ----- ----- ----- 1.327 ----- ----- RESID 445 (D): 0.823 0.034 ----- 1.568 1.799 0.206 RESID 446 (L): 6.246 ----- ----- 0.653 1.628 -0.020 RESID 447 (P): ----- -0.162 ----- 2.686 -0.900 ----- RESID 448 (K): -1.467 0.099 ----- -0.636 1.746 -0.049 RESID 449 (F): 1.156 0.277 ----- -1.591 2.634 0.039 RESID 450 (I): 4.503 0.100 ----- -0.670 2.575 -0.236 RESID 451 (E): 3.910 -0.147 ----- 1.121 1.766 0.205 RESID 452 (E): -0.520 -0.012 ----- 0.801 1.313 0.135 RESID 453 (T): 0.451 -0.119 ----- 0.829 0.958 -0.402 RESID 454 (E): 2.537 0.156 ----- 0.823 0.966 -0.266 RESID 455 (K): 0.867 -0.065 ----- 2.895 1.583 0.629 RESID 456 (K): -1.312 -0.056 ----- 1.225 1.339 -0.354 RESID 457 (R): 0.695 -0.033 ----- 1.867 1.703 0.442 RESID 458 (I): 0.621 -0.164 ----- 2.413 1.834 0.175 RESID 459 (I): 0.562 -0.120 ----- 2.259 1.130 -0.064 RESID 460 (E): -1.688 0.099 ----- 1.065 1.209 0.283 RESID 461 (A): -0.515 0.012 ----- 1.138 1.492 -0.320 RESID 462 (L): 0.369 -0.510 ----- 1.097 -0.879 0.186 RESID 463 (E): 2.172 0.338 ----- 1.846 1.148 0.589 RESID 464 (K): 1.125 0.056 ----- 1.418 1.462 0.284 RESID 465 (T): -1.129 0.179 ----- -0.727 0.995 -0.264 RESID 466 (G): 1.402 ----- ----- 3.991 ----- 0.153 RESID 467 (Y): -1.879 -0.913 ----- 1.923 -0.794 1.388 RESID 468 (V): 0.398 -0.027 ----- 2.419 -1.506 -0.332 RESID 469 (K): 3.023 ----- ----- ----- ----- ----- RESID 470 (S): ----- ----- ----- 0.259 ----- ----- RESID 471 (R): 0.623 0.181 ----- 0.577 1.802 -1.390 RESID 472 (A): 3.699 -0.235 ----- 1.646 0.409 0.020 RESID 473 (A): -2.940 -0.175 ----- 2.050 -0.653 0.555 RESID 474 (K): -2.491 0.139 ----- 0.909 1.159 -0.867 RESID 475 (L): 0.032 0.037 ----- 1.687 1.017 -0.544 RESID 476 (L): 0.671 0.036 ----- 0.132 2.206 -0.288 RESID 477 (G): 6.099 ----- ----- 2.490 ----- 0.024 RESID 478 (Y): 1.341 0.372 ----- -0.125 2.195 0.044 RESID 479 (T): -2.946 -0.004 ----- 1.498 ----- 0.273 RESID 480 (L): -0.852 -0.260 ----- 1.662 0.120 0.034 RESID 481 (R): -0.818 0.033 ----- 1.101 1.904 0.596 RESID 482 (Q): 2.458 -0.101 ----- 0.814 1.827 -0.467 RESID 483 (L): -0.355 -0.019 ----- 0.939 0.470 -0.352 RESID 484 (D): 1.791 0.196 ----- 1.072 0.563 0.690 RESID 485 (Y): -0.608 0.131 ----- 0.223 0.888 -0.163 RESID 486 (R): 0.641 -0.471 ----- 0.952 1.234 -0.357 RESID 487 (I): 0.429 -0.166 ----- 3.395 2.270 0.388 RESID 488 (K): 0.044 0.085 ----- 1.331 1.133 -0.651 RESID 489 (K): 4.385 -0.173 ----- 2.152 1.797 0.478 RESID 490 (Y): -1.601 0.390 ----- -1.067 0.298 0.098 RESID 491 (G): 2.785 ----- ----- 2.527 ----- 0.438 RESID 492 (I): 3.166 -0.277 ----- 1.644 1.341 0.295 RESID 493 (E): 4.513 -0.366 ----- 1.689 0.215 0.281 RESID 494 (L): 10.986 -0.028 ----- 1.201 -2.035 0.541 RESID 495 (K): -0.247 -0.313 ----- 0.422 2.186 -1.785 RESID 496 (K): -1.662 -0.313 ----- 1.623 -0.601 -0.025 DATA CS_STAT_INFO N RMS: 2.774 ppm Count: 56 Average Difference: -1.162 +/- 2.542 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 59 Average Difference: 0.017 +/- 0.259 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: 1.678 ppm Count: 60 Average Difference: -1.265 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.491 ppm Count: 54 Average Difference: -1.089 +/- 1.029 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 55 Average Difference: -0.007 +/- 0.504 ppm