For BMRB entry 25932: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 172.786 1.357 RESID 433 (S): CA 57.715 57.715 58.146 -0.431 RESID 433 (S): CB 63.602 63.602 63.514 0.088 RESID 434 (W): N 122.746 122.746 126.575 -3.829 RESID 434 (W): C 175.587 175.587 175.610 -0.023 RESID 434 (W): CA 56.604 56.604 56.904 -0.300 RESID 434 (W): CB 29.269 29.269 28.801 0.468 RESID 434 (W): H 8.283 8.283 7.629 0.654 RESID 435 (D): N 121.374 121.374 126.946 -5.572 RESID 435 (D): C 176.543 176.543 177.407 -0.864 RESID 435 (D): CA 53.562 53.562 54.743 -1.181 RESID 435 (D): CB 40.854 40.854 41.020 -0.166 RESID 435 (D): H 8.219 8.219 8.436 -0.217 RESID 436 (T): N 116.111 116.111 118.712 -2.601 RESID 436 (T): C 175.651 175.651 176.305 -0.654 RESID 436 (T): CA 65.015 65.015 65.657 -0.642 RESID 436 (T): CB 68.416 68.416 68.564 -0.148 RESID 436 (T): H 8.251 8.251 8.238 0.013 RESID 437 (E): N 121.374 121.374 121.570 -0.196 RESID 437 (E): C 177.988 177.988 178.914 -0.926 RESID 437 (E): CA 59.513 59.513 59.959 -0.446 RESID 437 (E): CB 28.370 28.370 29.155 -0.785 RESID 437 (E): H 8.897 8.897 8.732 0.165 RESID 438 (S): N 115.658 115.658 115.729 -0.071 RESID 438 (S): C 175.832 175.832 176.558 -0.726 RESID 438 (S): CA 60.889 60.889 62.020 -1.131 RESID 438 (S): CB 62.491 62.491 63.110 -0.619 RESID 438 (S): H 8.018 8.018 8.903 -0.885 RESID 439 (V): N 122.608 122.608 122.821 -0.213 RESID 439 (V): C 177.743 177.743 177.932 -0.189 RESID 439 (V): CA 65.861 65.861 65.492 0.369 RESID 439 (V): CB 30.698 30.698 31.233 -0.535 RESID 439 (V): H 7.908 7.908 7.288 0.620 RESID 440 (L): N 120.077 120.077 120.954 -0.877 RESID 440 (L): C 178.466 178.466 178.151 0.315 RESID 440 (L): CA 57.953 57.953 58.449 -0.496 RESID 440 (L): CB 40.378 40.378 41.685 -1.307 RESID 440 (L): H 8.171 8.171 8.949 -0.778 RESID 441 (A): N 119.465 119.465 121.130 -1.665 RESID 441 (A): C 178.986 178.986 179.486 -0.500 RESID 441 (A): CA 55.122 55.122 54.800 0.322 RESID 441 (A): CB 17.367 17.367 18.128 -0.761 RESID 441 (A): H 8.090 8.090 8.259 -0.169 RESID 442 (M): N 116.111 116.111 117.197 -1.086 RESID 442 (M): C 178.073 178.073 178.039 0.034 RESID 442 (M): CA 58.217 58.217 59.236 -1.019 RESID 442 (M): CB 31.597 31.597 32.569 -0.973 RESID 442 (M): H 7.875 7.875 7.794 0.081 RESID 443 (W): N 119.802 119.802 118.717 1.085 RESID 443 (W): C 178.445 178.445 177.794 0.651 RESID 443 (W): CA 60.624 60.624 59.243 1.381 RESID 443 (W): CB 28.899 28.899 28.477 0.422 RESID 443 (W): H 8.196 8.196 7.558 0.638 RESID 444 (V): N 118.509 118.509 122.004 -3.495 RESID 444 (V): C 177.563 177.563 178.275 -0.712 RESID 444 (V): CA 66.866 66.866 65.487 1.379 RESID 444 (V): CB 30.221 30.221 30.290 -0.069 RESID 444 (V): H 8.353 8.353 6.745 1.608 RESID 445 (L): N 119.328 119.328 120.955 -1.627 RESID 445 (L): C 178.168 178.168 178.458 -0.290 RESID 445 (L): CA 57.979 57.979 58.078 -0.099 RESID 445 (L): CB 40.431 40.431 41.297 -0.866 RESID 445 (L): H 8.233 8.233 7.555 0.678 RESID 446 (A): N 120.009 120.009 121.896 -1.887 RESID 446 (A): C 179.071 179.071 179.830 -0.759 RESID 446 (A): CA 55.096 55.096 55.192 -0.096 RESID 446 (A): CB 16.996 16.996 18.243 -1.247 RESID 446 (A): H 8.402 8.402 8.054 0.348 RESID 447 (L): N 117.136 117.136 119.664 -2.528 RESID 447 (L): C 178.678 178.678 179.097 -0.419 RESID 447 (L): CA 57.767 57.767 57.952 -0.185 RESID 447 (L): CB 40.378 40.378 42.145 -1.767 RESID 447 (L): H 8.244 8.244 8.092 0.152 RESID 448 (I): N 119.121 119.121 120.039 -0.918 RESID 448 (I): C 177.574 177.574 178.145 -0.571 RESID 448 (I): CA 65.702 65.702 65.686 0.016 RESID 448 (I): CB 36.464 36.464 37.643 -1.179 RESID 448 (I): H 8.286 8.286 8.000 0.286 RESID 449 (V): N 119.052 119.052 120.029 -0.977 RESID 449 (V): C 179.135 179.135 177.961 1.174 RESID 449 (V): CA 67.051 67.051 67.122 -0.071 RESID 449 (V): CB 30.175 30.175 31.351 -1.176 RESID 449 (V): H 8.327 8.327 7.767 0.560 RESID 450 (I): N 123.014 123.014 120.398 2.616 RESID 450 (I): C 177.074 177.074 177.868 -0.794 RESID 450 (I): CA 65.594 65.594 65.403 0.191 RESID 450 (I): CB 36.594 36.594 37.545 -0.951 RESID 450 (I): H 8.670 8.670 7.675 0.995 RESID 451 (F): N 119.392 119.392 119.001 0.391 RESID 451 (F): C 177.297 177.297 177.956 -0.659 RESID 451 (F): CA 61.389 61.389 62.728 -1.339 RESID 451 (F): CB 37.970 37.970 38.338 -0.368 RESID 451 (F): H 8.651 8.651 7.832 0.819 RESID 452 (L): N 118.367 118.367 119.326 -0.959 RESID 452 (L): C 177.967 177.967 178.857 -0.890 RESID 452 (L): CA 57.606 57.606 58.331 -0.726 RESID 452 (L): CB 40.924 40.924 41.435 -0.511 RESID 452 (L): H 8.731 8.731 7.965 0.766 RESID 453 (T): N 116.173 116.173 116.650 -0.477 RESID 453 (T): C 176.220 176.220 176.766 -0.546 RESID 453 (T): CA 67.919 67.919 67.282 0.637 RESID 453 (T): CB 67.006 67.006 68.417 -1.411 RESID 453 (T): H 8.104 8.104 7.969 0.135 RESID 454 (I): N 120.077 120.077 121.005 -0.928 RESID 454 (I): C 176.915 176.915 177.338 -0.423 RESID 454 (I): CA 65.041 65.041 65.089 -0.048 RESID 454 (I): CB 36.464 36.464 37.645 -1.181 RESID 454 (I): H 8.043 8.043 8.237 -0.194 RESID 455 (A): N 121.174 121.174 123.326 -2.152 RESID 455 (A): C 178.806 178.806 179.753 -0.947 RESID 455 (A): CA 55.346 55.346 55.591 -0.245 RESID 455 (A): CB 16.890 16.890 18.063 -1.173 RESID 455 (A): H 8.265 8.265 8.529 -0.264 RESID 456 (V): N 116.661 116.661 118.525 -1.864 RESID 456 (V): C 177.489 177.489 178.224 -0.735 RESID 456 (V): CA 66.494 66.494 66.837 -0.343 RESID 456 (V): CB 30.226 30.226 31.156 -0.930 RESID 456 (V): H 8.211 8.211 8.191 0.020 RESID 457 (L): N 119.465 119.465 119.977 -0.512 RESID 457 (L): C 179.517 179.517 179.356 0.161 RESID 457 (L): CA 58.056 58.056 58.160 -0.104 RESID 457 (L): CB 40.414 40.414 41.533 -1.119 RESID 457 (L): H 8.150 8.150 7.407 0.743 RESID 458 (L): N 118.436 118.436 119.416 -0.980 RESID 458 (L): C 178.891 178.891 178.967 -0.076 RESID 458 (L): CA 57.395 57.395 58.146 -0.751 RESID 458 (L): CB 40.484 40.484 41.476 -0.992 RESID 458 (L): H 8.542 8.542 8.152 0.390 RESID 459 (A): N 122.337 122.337 121.839 0.498 RESID 459 (A): C 179.793 179.793 179.692 0.101 RESID 459 (A): CA 55.122 55.122 54.859 0.263 RESID 459 (A): CB 17.208 17.208 18.689 -1.481 RESID 459 (A): H 8.401 8.401 8.254 0.147 RESID 460 (L): N 117.961 117.961 120.556 -2.595 RESID 460 (L): C 179.262 179.262 178.795 0.467 RESID 460 (L): CA 57.673 57.673 58.043 -0.370 RESID 460 (L): CB 40.414 40.414 41.642 -1.228 RESID 460 (L): H 8.518 8.518 8.600 -0.082 RESID 461 (R): N 119.534 119.534 119.587 -0.053 RESID 461 (R): C 178.625 178.625 178.359 0.266 RESID 461 (R): CA 57.818 57.818 58.688 -0.870 RESID 461 (R): CB 28.443 28.443 29.820 -1.377 RESID 461 (R): H 8.029 8.029 7.976 0.053 RESID 462 (F): N 118.777 118.777 120.205 -1.428 RESID 462 (F): C 177.127 177.127 176.533 0.594 RESID 462 (F): CA 60.624 60.624 61.079 -0.455 RESID 462 (F): CB 38.633 38.633 38.917 -0.284 RESID 462 (F): H 8.460 8.460 8.397 0.063 RESID 463 (C): N 116.386 116.386 116.182 0.204 RESID 463 (C): C 175.980 175.980 176.571 -0.591 RESID 463 (C): CA 61.999 61.999 61.421 0.578 RESID 463 (C): CB 26.966 26.966 28.878 -1.912 RESID 463 (C): H 8.278 8.278 8.162 0.116 RESID 464 (G): N 107.774 107.774 109.172 -1.398 RESID 464 (G): C 174.990 174.990 176.336 -1.346 RESID 464 (G): CA 45.944 45.944 46.980 -1.036 RESID 464 (G): H 8.050 8.050 7.883 0.167 RESID 465 (I): N 119.940 119.940 120.522 -0.582 RESID 465 (I): C 176.458 176.458 176.136 0.322 RESID 465 (I): CA 62.423 62.423 63.099 -0.676 RESID 465 (I): CB 37.409 37.409 38.381 -0.972 RESID 465 (I): H 7.745 7.745 8.233 -0.488 RESID 466 (Y): N 118.846 118.846 119.419 -0.573 RESID 466 (Y): C 176.150 176.150 176.153 -0.003 RESID 466 (Y): CA 58.429 58.429 59.483 -1.054 RESID 466 (Y): CB 37.917 37.917 38.479 -0.562 RESID 466 (Y): H 7.807 7.807 7.251 0.556 RESID 467 (G): N 107.987 107.987 107.217 0.770 RESID 467 (G): C 174.143 174.143 175.060 -0.917 RESID 467 (G): CA 45.547 45.547 45.982 -0.435 RESID 467 (G): H 7.887 7.887 7.649 0.238 RESID 468 (Y): N 119.878 119.878 120.383 -0.505 RESID 468 (Y): C 175.524 175.524 177.185 -1.661 RESID 468 (Y): CA 58.164 58.164 60.455 -2.291 RESID 468 (Y): CB 37.786 37.786 38.386 -0.600 RESID 468 (Y): H 7.867 7.867 7.728 0.139 RESID 469 (R): N 121.174 121.174 117.688 3.486 RESID 469 (R): C 175.800 175.800 175.707 0.093 RESID 469 (R): CA 55.334 55.334 56.208 -0.874 RESID 469 (R): CB 30.035 30.035 27.746 2.289 RESID 469 (R): H 7.873 7.873 8.357 -0.484 RESID 470 (L): N 121.718 121.718 116.847 4.871 RESID 470 (L): C 176.618 176.618 177.912 -1.294 RESID 470 (L): CA 54.858 54.858 56.715 -1.857 RESID 470 (L): CB 41.331 41.331 41.615 -0.284 RESID 470 (L): H 7.940 7.940 8.218 -0.278 RESID 471 (R): N 120.624 120.624 120.484 0.140 RESID 471 (R): CA 55.308 55.308 56.414 -1.106 RESID 471 (R): CB 30.010 30.010 29.808 0.202 RESID 471 (R): H 7.922 7.922 7.467 0.455 RESID 472 (R): C 175.258 175.258 175.363 -0.105 RESID 472 (R): CA 55.704 55.704 55.923 -0.220 RESID 472 (R): CB 29.851 29.851 31.108 -1.257 N HA C CA CB H RESID 434 (W): -3.829 ----- -0.023 -0.300 0.468 0.654 RESID 435 (D): -5.572 ----- -0.864 -1.181 -0.166 -0.217 RESID 436 (T): -2.601 ----- -0.654 -0.642 -0.148 0.013 RESID 437 (E): -0.196 ----- -0.926 -0.446 -0.785 0.165 RESID 438 (S): -0.071 ----- -0.726 -1.131 -0.619 -0.885 RESID 439 (V): -0.213 ----- -0.189 0.369 -0.535 0.620 RESID 440 (L): -0.877 ----- 0.315 -0.496 -1.307 -0.778 RESID 441 (A): -1.665 ----- -0.500 0.322 -0.761 -0.169 RESID 442 (M): -1.086 ----- 0.034 -1.019 -0.973 0.081 RESID 443 (W): 1.085 ----- 0.651 1.381 0.422 0.638 RESID 444 (V): -3.495 ----- -0.712 1.379 -0.069 1.608 RESID 445 (L): -1.627 ----- -0.290 -0.099 -0.866 0.678 RESID 446 (A): -1.887 ----- -0.759 -0.096 -1.247 0.348 RESID 447 (L): -2.528 ----- -0.419 -0.185 -1.767 0.152 RESID 448 (I): -0.918 ----- -0.571 0.016 -1.179 0.286 RESID 449 (V): -0.977 ----- 1.174 -0.071 -1.176 0.560 RESID 450 (I): 2.616 ----- -0.794 0.191 -0.951 0.995 RESID 451 (F): 0.391 ----- -0.659 -1.339 -0.368 0.819 RESID 452 (L): -0.959 ----- -0.890 -0.726 -0.511 0.766 RESID 453 (T): -0.477 ----- -0.546 0.637 -1.411 0.135 RESID 454 (I): -0.928 ----- -0.423 -0.048 -1.181 -0.194 RESID 455 (A): -2.152 ----- -0.947 -0.245 -1.173 -0.264 RESID 456 (V): -1.864 ----- -0.735 -0.343 -0.930 0.020 RESID 457 (L): -0.512 ----- 0.161 -0.104 -1.119 0.743 RESID 458 (L): -0.980 ----- -0.076 -0.751 -0.992 0.390 RESID 459 (A): 0.498 ----- 0.101 0.263 -1.481 0.147 RESID 460 (L): -2.595 ----- 0.467 -0.370 -1.228 -0.082 RESID 461 (R): -0.053 ----- 0.266 -0.870 -1.377 0.053 RESID 462 (F): -1.428 ----- 0.594 -0.455 -0.284 0.063 RESID 463 (C): 0.204 ----- -0.591 0.578 -1.912 0.116 RESID 464 (G): -1.398 ----- -1.346 -1.036 ----- 0.167 RESID 465 (I): -0.582 ----- 0.322 -0.676 -0.972 -0.488 RESID 466 (Y): -0.573 ----- -0.003 -1.054 -0.562 0.556 RESID 467 (G): 0.770 ----- -0.917 -0.435 ----- 0.238 RESID 468 (Y): -0.505 ----- -1.661 -2.291 -0.600 0.139 RESID 469 (R): 3.486 ----- 0.093 -0.874 2.289 -0.484 RESID 470 (L): 4.871 ----- -1.294 -1.857 -0.284 -0.278 RESID 471 (R): 0.140 ----- ----- -1.106 0.202 0.455 RESID 472 (R): ----- ----- -0.105 -0.220 -1.257 ----- DATA CS_STAT_INFO N RMS: 1.999 ppm Count: 38 Average Difference: 0.750 +/- 1.878 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.721 ppm Count: 39 Average Difference: 0.310 +/- 0.659 ppm DATA CS_STAT_INFO CA RMS: 0.830 ppm Count: 40 Average Difference: 0.394 +/- 0.739 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 38 Average Difference: 0.703 +/- 0.761 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 38 Average Difference: -0.204 +/- 0.494 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 174.332 -0.189 RESID 433 (S): CA 57.715 57.715 59.776 -2.061 RESID 433 (S): CB 63.602 63.602 63.472 0.130 RESID 434 (W): N 122.746 122.746 121.005 1.741 RESID 434 (W): C 175.587 175.587 175.002 0.585 RESID 434 (W): CA 56.604 56.604 56.321 0.283 RESID 434 (W): CB 29.269 29.269 30.605 -1.336 RESID 434 (W): H 8.283 8.283 7.736 0.547 RESID 435 (D): N 121.374 121.374 123.528 -2.154 RESID 435 (D): C 176.543 176.543 177.172 -0.629 RESID 435 (D): CA 53.562 53.562 53.741 -0.179 RESID 435 (D): CB 40.854 40.854 42.038 -1.184 RESID 435 (D): H 8.219 8.219 8.747 -0.528 RESID 436 (T): N 116.111 116.111 117.143 -1.032 RESID 436 (T): C 175.651 175.651 176.356 -0.705 RESID 436 (T): CA 65.015 65.015 64.961 0.054 RESID 436 (T): CB 68.416 68.416 69.174 -0.758 RESID 436 (T): H 8.251 8.251 8.568 -0.317 RESID 437 (E): N 121.374 121.374 120.764 0.610 RESID 437 (E): C 177.988 177.988 178.620 -0.632 RESID 437 (E): CA 59.513 59.513 59.774 -0.261 RESID 437 (E): CB 28.370 28.370 29.447 -1.077 RESID 437 (E): H 8.897 8.897 8.803 0.094 RESID 438 (S): N 115.658 115.658 115.524 0.134 RESID 438 (S): C 175.832 175.832 176.862 -1.030 RESID 438 (S): CA 60.889 60.889 61.467 -0.578 RESID 438 (S): CB 62.491 62.491 62.569 -0.078 RESID 438 (S): H 8.018 8.018 7.740 0.278 RESID 439 (V): N 122.608 122.608 122.186 0.422 RESID 439 (V): C 177.743 177.743 177.966 -0.223 RESID 439 (V): CA 65.861 65.861 66.208 -0.347 RESID 439 (V): CB 30.698 30.698 31.449 -0.751 RESID 439 (V): H 7.908 7.908 7.260 0.648 RESID 440 (L): N 120.077 120.077 119.672 0.405 RESID 440 (L): C 178.466 178.466 178.632 -0.166 RESID 440 (L): CA 57.953 57.953 58.087 -0.134 RESID 440 (L): CB 40.378 40.378 41.548 -1.170 RESID 440 (L): H 8.171 8.171 8.296 -0.125 RESID 441 (A): N 119.465 119.465 121.161 -1.696 RESID 441 (A): C 178.986 178.986 179.339 -0.353 RESID 441 (A): CA 55.122 55.122 54.642 0.480 RESID 441 (A): CB 17.367 17.367 18.119 -0.752 RESID 441 (A): H 8.090 8.090 7.705 0.385 RESID 442 (M): N 116.111 116.111 117.211 -1.100 RESID 442 (M): C 178.073 178.073 178.058 0.015 RESID 442 (M): CA 58.217 58.217 59.149 -0.932 RESID 442 (M): CB 31.597 31.597 32.511 -0.914 RESID 442 (M): H 7.875 7.875 7.434 0.441 RESID 443 (W): N 119.802 119.802 118.151 1.651 RESID 443 (W): C 178.445 178.445 177.786 0.659 RESID 443 (W): CA 60.624 60.624 59.263 1.361 RESID 443 (W): CB 28.899 28.899 28.383 0.516 RESID 443 (W): H 8.196 8.196 7.456 0.740 RESID 444 (V): N 118.509 118.509 121.553 -3.044 RESID 444 (V): C 177.563 177.563 178.248 -0.685 RESID 444 (V): CA 66.866 66.866 66.725 0.141 RESID 444 (V): CB 30.221 30.221 30.702 -0.481 RESID 444 (V): H 8.353 8.353 6.424 1.929 RESID 445 (L): N 119.328 119.328 119.697 -0.369 RESID 445 (L): C 178.168 178.168 178.824 -0.656 RESID 445 (L): CA 57.979 57.979 58.014 -0.035 RESID 445 (L): CB 40.431 40.431 41.171 -0.740 RESID 445 (L): H 8.233 8.233 7.406 0.827 RESID 446 (A): N 120.009 120.009 122.264 -2.255 RESID 446 (A): C 179.071 179.071 179.724 -0.653 RESID 446 (A): CA 55.096 55.096 55.188 -0.091 RESID 446 (A): CB 16.996 16.996 18.178 -1.182 RESID 446 (A): H 8.402 8.402 7.779 0.623 RESID 447 (L): N 117.136 117.136 119.334 -2.198 RESID 447 (L): C 178.678 178.678 179.180 -0.502 RESID 447 (L): CA 57.767 57.767 57.936 -0.169 RESID 447 (L): CB 40.378 40.378 41.969 -1.591 RESID 447 (L): H 8.244 8.244 8.190 0.054 RESID 448 (I): N 119.121 119.121 119.750 -0.629 RESID 448 (I): C 177.574 177.574 178.200 -0.626 RESID 448 (I): CA 65.702 65.702 65.734 -0.032 RESID 448 (I): CB 36.464 36.464 37.731 -1.267 RESID 448 (I): H 8.286 8.286 7.791 0.495 RESID 449 (V): N 119.052 119.052 120.191 -1.139 RESID 449 (V): C 179.135 179.135 178.376 0.759 RESID 449 (V): CA 67.051 67.051 66.956 0.095 RESID 449 (V): CB 30.175 30.175 31.222 -1.047 RESID 449 (V): H 8.327 8.327 7.804 0.523 RESID 450 (I): N 123.014 123.014 120.702 2.312 RESID 450 (I): C 177.074 177.074 178.352 -1.278 RESID 450 (I): CA 65.594 65.594 64.125 1.469 RESID 450 (I): CB 36.594 36.594 36.491 0.103 RESID 450 (I): H 8.670 8.670 7.917 0.753 RESID 451 (F): N 119.392 119.392 119.352 0.040 RESID 451 (F): C 177.297 177.297 178.288 -0.991 RESID 451 (F): CA 61.389 61.389 62.757 -1.367 RESID 451 (F): CB 37.970 37.970 38.122 -0.152 RESID 451 (F): H 8.651 8.651 7.959 0.692 RESID 452 (L): N 118.367 118.367 119.565 -1.198 RESID 452 (L): C 177.967 177.967 179.038 -1.071 RESID 452 (L): CA 57.606 57.606 58.315 -0.709 RESID 452 (L): CB 40.924 40.924 41.472 -0.548 RESID 452 (L): H 8.731 8.731 8.215 0.516 RESID 453 (T): N 116.173 116.173 116.831 -0.658 RESID 453 (T): C 176.220 176.220 176.828 -0.608 RESID 453 (T): CA 67.919 67.919 67.263 0.656 RESID 453 (T): CB 67.006 67.006 68.729 -1.723 RESID 453 (T): H 8.104 8.104 8.232 -0.128 RESID 454 (I): N 120.077 120.077 121.505 -1.428 RESID 454 (I): C 176.915 176.915 177.549 -0.634 RESID 454 (I): CA 65.041 65.041 65.145 -0.104 RESID 454 (I): CB 36.464 36.464 37.679 -1.215 RESID 454 (I): H 8.043 8.043 8.301 -0.258 RESID 455 (A): N 121.174 121.174 122.733 -1.559 RESID 455 (A): C 178.806 178.806 179.620 -0.814 RESID 455 (A): CA 55.346 55.346 55.483 -0.137 RESID 455 (A): CB 16.890 16.890 18.062 -1.172 RESID 455 (A): H 8.265 8.265 8.497 -0.232 RESID 456 (V): N 116.661 116.661 119.020 -2.359 RESID 456 (V): C 177.489 177.489 178.017 -0.528 RESID 456 (V): CA 66.494 66.494 66.754 -0.260 RESID 456 (V): CB 30.226 30.226 31.777 -1.551 RESID 456 (V): H 8.211 8.211 7.854 0.357 RESID 457 (L): N 119.465 119.465 119.988 -0.523 RESID 457 (L): C 179.517 179.517 179.147 0.370 RESID 457 (L): CA 58.056 58.056 58.035 0.021 RESID 457 (L): CB 40.414 40.414 41.556 -1.141 RESID 457 (L): H 8.150 8.150 7.482 0.668 RESID 458 (L): N 118.436 118.436 119.249 -0.813 RESID 458 (L): C 178.891 178.891 179.083 -0.192 RESID 458 (L): CA 57.395 57.395 58.017 -0.622 RESID 458 (L): CB 40.484 40.484 41.460 -0.976 RESID 458 (L): H 8.542 8.542 7.998 0.544 RESID 459 (A): N 122.337 122.337 121.749 0.588 RESID 459 (A): C 179.793 179.793 179.476 0.317 RESID 459 (A): CA 55.122 55.122 55.087 0.036 RESID 459 (A): CB 17.208 17.208 18.628 -1.420 RESID 459 (A): H 8.401 8.401 8.105 0.296 RESID 460 (L): N 117.961 117.961 120.624 -2.663 RESID 460 (L): C 179.262 179.262 178.720 0.542 RESID 460 (L): CA 57.673 57.673 58.019 -0.346 RESID 460 (L): CB 40.414 40.414 41.493 -1.079 RESID 460 (L): H 8.518 8.518 8.461 0.057 RESID 461 (R): N 119.534 119.534 119.516 0.018 RESID 461 (R): C 178.625 178.625 178.505 0.120 RESID 461 (R): CA 57.818 57.818 59.079 -1.261 RESID 461 (R): CB 28.443 28.443 29.861 -1.418 RESID 461 (R): H 8.029 8.029 7.945 0.084 RESID 462 (F): N 118.777 118.777 120.640 -1.863 RESID 462 (F): C 177.127 177.127 177.785 -0.658 RESID 462 (F): CA 60.624 60.624 61.264 -0.640 RESID 462 (F): CB 38.633 38.633 39.120 -0.487 RESID 462 (F): H 8.460 8.460 8.083 0.377 RESID 463 (C): N 116.386 116.386 117.472 -1.086 RESID 463 (C): C 175.980 175.980 177.043 -1.063 RESID 463 (C): CA 61.999 61.999 63.043 -1.044 RESID 463 (C): CB 26.966 26.966 28.211 -1.245 RESID 463 (C): H 8.278 8.278 8.797 -0.519 RESID 464 (G): N 107.774 107.774 109.340 -1.566 RESID 464 (G): C 174.990 174.990 175.428 -0.438 RESID 464 (G): CA 45.944 45.944 46.876 -0.932 RESID 464 (G): H 8.050 8.050 8.190 -0.140 RESID 465 (I): N 119.940 119.940 118.694 1.246 RESID 465 (I): C 176.458 176.458 175.288 1.170 RESID 465 (I): CA 62.423 62.423 61.525 0.898 RESID 465 (I): CB 37.409 37.409 38.222 -0.813 RESID 465 (I): H 7.745 7.745 7.650 0.095 RESID 466 (Y): N 118.846 118.846 118.949 -0.103 RESID 466 (Y): C 176.150 176.150 175.766 0.384 RESID 466 (Y): CA 58.429 58.429 57.010 1.419 RESID 466 (Y): CB 37.917 37.917 39.210 -1.293 RESID 466 (Y): H 7.807 7.807 7.362 0.445 RESID 467 (G): N 107.987 107.987 106.973 1.014 RESID 467 (G): C 174.143 174.143 174.327 -0.184 RESID 467 (G): CA 45.547 45.547 45.201 0.346 RESID 467 (G): H 7.887 7.887 7.638 0.249 RESID 468 (Y): N 119.878 119.878 119.389 0.489 RESID 468 (Y): C 175.524 175.524 174.874 0.650 RESID 468 (Y): CA 58.164 58.164 58.403 -0.239 RESID 468 (Y): CB 37.786 37.786 38.181 -0.395 RESID 468 (Y): H 7.867 7.867 7.913 -0.046 RESID 469 (R): N 121.174 121.174 125.661 -4.487 RESID 469 (R): C 175.800 175.800 174.984 0.816 RESID 469 (R): CA 55.334 55.334 55.837 -0.502 RESID 469 (R): CB 30.035 30.035 30.918 -0.883 RESID 469 (R): H 7.873 7.873 8.050 -0.177 RESID 470 (L): N 121.718 121.718 123.046 -1.328 RESID 470 (L): C 176.618 176.618 177.159 -0.541 RESID 470 (L): CA 54.858 54.858 53.858 1.000 RESID 470 (L): CB 41.331 41.331 42.356 -1.025 RESID 470 (L): H 7.940 7.940 8.169 -0.229 RESID 471 (R): N 120.624 120.624 123.953 -3.329 RESID 471 (R): CA 55.308 55.308 57.115 -1.807 RESID 471 (R): CB 30.010 30.010 30.761 -0.750 RESID 471 (R): H 7.922 7.922 8.539 -0.617 RESID 472 (R): C 175.258 175.258 174.777 0.481 RESID 472 (R): CA 55.704 55.704 57.604 -1.900 RESID 472 (R): CB 29.851 29.851 28.884 0.967 N HA C CA CB H RESID 434 (W): 1.741 ----- 0.585 0.283 -1.336 0.547 RESID 435 (D): -2.154 ----- -0.629 -0.179 -1.184 -0.528 RESID 436 (T): -1.032 ----- -0.705 0.054 -0.758 -0.317 RESID 437 (E): 0.610 ----- -0.632 -0.261 -1.077 0.094 RESID 438 (S): 0.134 ----- -1.030 -0.578 -0.078 0.278 RESID 439 (V): 0.422 ----- -0.223 -0.347 -0.751 0.648 RESID 440 (L): 0.405 ----- -0.166 -0.134 -1.170 -0.125 RESID 441 (A): -1.696 ----- -0.353 0.480 -0.752 0.385 RESID 442 (M): -1.100 ----- 0.015 -0.932 -0.914 0.441 RESID 443 (W): 1.651 ----- 0.659 1.361 0.516 0.740 RESID 444 (V): -3.044 ----- -0.685 0.141 -0.481 1.929 RESID 445 (L): -0.369 ----- -0.656 -0.035 -0.740 0.827 RESID 446 (A): -2.255 ----- -0.653 -0.091 -1.182 0.623 RESID 447 (L): -2.198 ----- -0.502 -0.169 -1.591 0.054 RESID 448 (I): -0.629 ----- -0.626 -0.032 -1.267 0.495 RESID 449 (V): -1.139 ----- 0.759 0.095 -1.047 0.523 RESID 450 (I): 2.312 ----- -1.278 1.469 0.103 0.753 RESID 451 (F): 0.040 ----- -0.991 -1.367 -0.152 0.692 RESID 452 (L): -1.198 ----- -1.071 -0.709 -0.548 0.516 RESID 453 (T): -0.658 ----- -0.608 0.656 -1.723 -0.128 RESID 454 (I): -1.428 ----- -0.634 -0.104 -1.215 -0.258 RESID 455 (A): -1.559 ----- -0.814 -0.137 -1.172 -0.232 RESID 456 (V): -2.359 ----- -0.528 -0.260 -1.551 0.357 RESID 457 (L): -0.523 ----- 0.370 0.021 -1.141 0.668 RESID 458 (L): -0.813 ----- -0.192 -0.622 -0.976 0.544 RESID 459 (A): 0.588 ----- 0.317 0.036 -1.420 0.296 RESID 460 (L): -2.663 ----- 0.542 -0.346 -1.079 0.057 RESID 461 (R): 0.018 ----- 0.120 -1.261 -1.418 0.084 RESID 462 (F): -1.863 ----- -0.658 -0.640 -0.487 0.377 RESID 463 (C): -1.086 ----- -1.063 -1.044 -1.245 -0.519 RESID 464 (G): -1.566 ----- -0.438 -0.932 ----- -0.140 RESID 465 (I): 1.246 ----- 1.170 0.898 -0.813 0.095 RESID 466 (Y): -0.103 ----- 0.384 1.419 -1.293 0.445 RESID 467 (G): 1.014 ----- -0.184 0.346 ----- 0.249 RESID 468 (Y): 0.489 ----- 0.650 -0.239 -0.395 -0.046 RESID 469 (R): -4.487 ----- 0.816 -0.502 -0.883 -0.177 RESID 470 (L): -1.328 ----- -0.541 1.000 -1.025 -0.229 RESID 471 (R): -3.329 ----- ----- -1.807 -0.750 -0.617 RESID 472 (R): ----- ----- 0.481 -1.900 0.967 ----- DATA CS_STAT_INFO N RMS: 1.669 ppm Count: 38 Average Difference: 0.787 +/- 1.491 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.658 ppm Count: 39 Average Difference: 0.235 +/- 0.623 ppm DATA CS_STAT_INFO CA RMS: 0.845 ppm Count: 40 Average Difference: 0.211 +/- 0.829 ppm DATA CS_STAT_INFO CB RMS: 1.020 ppm Count: 38 Average Difference: 0.839 +/- 0.588 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 38 Average Difference: -0.247 +/- 0.484 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 175.129 -0.986 RESID 433 (S): CA 57.715 57.715 60.329 -2.614 RESID 433 (S): CB 63.602 63.602 62.931 0.671 RESID 434 (W): N 122.746 122.746 122.660 0.086 RESID 434 (W): C 175.587 175.587 178.426 -2.839 RESID 434 (W): CA 56.604 56.604 59.836 -3.232 RESID 434 (W): CB 29.269 29.269 29.203 0.066 RESID 434 (W): H 8.283 8.283 7.959 0.324 RESID 435 (D): N 121.374 121.374 117.919 3.455 RESID 435 (D): C 176.543 176.543 178.045 -1.502 RESID 435 (D): CA 53.562 53.562 56.582 -3.020 RESID 435 (D): CB 40.854 40.854 39.529 1.325 RESID 435 (D): H 8.219 8.219 8.106 0.113 RESID 436 (T): N 116.111 116.111 112.152 3.959 RESID 436 (T): C 175.651 175.651 176.496 -0.845 RESID 436 (T): CA 65.015 65.015 65.159 -0.144 RESID 436 (T): CB 68.416 68.416 68.195 0.221 RESID 436 (T): H 8.251 8.251 7.672 0.579 RESID 437 (E): N 121.374 121.374 121.618 -0.244 RESID 437 (E): C 177.988 177.988 178.865 -0.877 RESID 437 (E): CA 59.513 59.513 59.498 0.014 RESID 437 (E): CB 28.370 28.370 29.180 -0.810 RESID 437 (E): H 8.897 8.897 7.819 1.078 RESID 438 (S): N 115.658 115.658 115.555 0.103 RESID 438 (S): C 175.832 175.832 176.661 -0.829 RESID 438 (S): CA 60.889 60.889 61.432 -0.543 RESID 438 (S): CB 62.491 62.491 62.622 -0.131 RESID 438 (S): H 8.018 8.018 7.767 0.251 RESID 439 (V): N 122.608 122.608 122.533 0.075 RESID 439 (V): C 177.743 177.743 177.843 -0.100 RESID 439 (V): CA 65.861 65.861 65.680 0.181 RESID 439 (V): CB 30.698 30.698 31.437 -0.739 RESID 439 (V): H 7.908 7.908 7.299 0.609 RESID 440 (L): N 120.077 120.077 119.573 0.504 RESID 440 (L): C 178.466 178.466 178.649 -0.183 RESID 440 (L): CA 57.953 57.953 58.231 -0.278 RESID 440 (L): CB 40.378 40.378 41.486 -1.108 RESID 440 (L): H 8.171 8.171 8.333 -0.162 RESID 441 (A): N 119.465 119.465 121.187 -1.722 RESID 441 (A): C 178.986 178.986 179.388 -0.402 RESID 441 (A): CA 55.122 55.122 54.666 0.456 RESID 441 (A): CB 17.367 17.367 18.146 -0.779 RESID 441 (A): H 8.090 8.090 7.707 0.383 RESID 442 (M): N 116.111 116.111 117.228 -1.117 RESID 442 (M): C 178.073 178.073 178.085 -0.012 RESID 442 (M): CA 58.217 58.217 59.144 -0.927 RESID 442 (M): CB 31.597 31.597 32.530 -0.933 RESID 442 (M): H 7.875 7.875 7.457 0.418 RESID 443 (W): N 119.802 119.802 118.242 1.560 RESID 443 (W): C 178.445 178.445 177.779 0.666 RESID 443 (W): CA 60.624 60.624 59.335 1.289 RESID 443 (W): CB 28.899 28.899 28.391 0.508 RESID 443 (W): H 8.196 8.196 7.505 0.691 RESID 444 (V): N 118.509 118.509 121.581 -3.072 RESID 444 (V): C 177.563 177.563 178.245 -0.682 RESID 444 (V): CA 66.866 66.866 66.413 0.453 RESID 444 (V): CB 30.221 30.221 30.479 -0.258 RESID 444 (V): H 8.353 8.353 6.379 1.974 RESID 445 (L): N 119.328 119.328 121.094 -1.766 RESID 445 (L): C 178.168 178.168 178.347 -0.179 RESID 445 (L): CA 57.979 57.979 57.965 0.014 RESID 445 (L): CB 40.431 40.431 41.128 -0.697 RESID 445 (L): H 8.233 8.233 7.453 0.780 RESID 446 (A): N 120.009 120.009 122.046 -2.037 RESID 446 (A): C 179.071 179.071 179.741 -0.670 RESID 446 (A): CA 55.096 55.096 55.243 -0.147 RESID 446 (A): CB 16.996 16.996 18.226 -1.230 RESID 446 (A): H 8.402 8.402 7.806 0.596 RESID 447 (L): N 117.136 117.136 119.682 -2.546 RESID 447 (L): C 178.678 178.678 179.089 -0.411 RESID 447 (L): CA 57.767 57.767 58.221 -0.454 RESID 447 (L): CB 40.378 40.378 41.934 -1.556 RESID 447 (L): H 8.244 8.244 8.347 -0.103 RESID 448 (I): N 119.121 119.121 120.016 -0.895 RESID 448 (I): C 177.574 177.574 178.167 -0.593 RESID 448 (I): CA 65.702 65.702 65.892 -0.190 RESID 448 (I): CB 36.464 36.464 37.726 -1.262 RESID 448 (I): H 8.286 8.286 8.032 0.254 RESID 449 (V): N 119.052 119.052 119.993 -0.941 RESID 449 (V): C 179.135 179.135 178.263 0.872 RESID 449 (V): CA 67.051 67.051 67.182 -0.131 RESID 449 (V): CB 30.175 30.175 31.255 -1.080 RESID 449 (V): H 8.327 8.327 7.868 0.459 RESID 450 (I): N 123.014 123.014 120.737 2.277 RESID 450 (I): C 177.074 177.074 177.983 -0.909 RESID 450 (I): CA 65.594 65.594 65.512 0.082 RESID 450 (I): CB 36.594 36.594 37.597 -1.004 RESID 450 (I): H 8.670 8.670 7.777 0.893 RESID 451 (F): N 119.392 119.392 118.922 0.470 RESID 451 (F): C 177.297 177.297 177.954 -0.657 RESID 451 (F): CA 61.389 61.389 62.620 -1.231 RESID 451 (F): CB 37.970 37.970 38.284 -0.314 RESID 451 (F): H 8.651 8.651 7.882 0.769 RESID 452 (L): N 118.367 118.367 119.670 -1.303 RESID 452 (L): C 177.967 177.967 179.039 -1.072 RESID 452 (L): CA 57.606 57.606 58.336 -0.730 RESID 452 (L): CB 40.924 40.924 41.473 -0.549 RESID 452 (L): H 8.731 8.731 8.298 0.433 RESID 453 (T): N 116.173 116.173 116.723 -0.550 RESID 453 (T): C 176.220 176.220 176.785 -0.565 RESID 453 (T): CA 67.919 67.919 67.459 0.460 RESID 453 (T): CB 67.006 67.006 68.747 -1.741 RESID 453 (T): H 8.104 8.104 8.206 -0.102 RESID 454 (I): N 120.077 120.077 121.426 -1.349 RESID 454 (I): C 176.915 176.915 177.513 -0.598 RESID 454 (I): CA 65.041 65.041 65.216 -0.175 RESID 454 (I): CB 36.464 36.464 37.724 -1.260 RESID 454 (I): H 8.043 8.043 8.284 -0.241 RESID 455 (A): N 121.174 121.174 122.855 -1.681 RESID 455 (A): C 178.806 178.806 179.666 -0.860 RESID 455 (A): CA 55.346 55.346 55.561 -0.215 RESID 455 (A): CB 16.890 16.890 18.144 -1.254 RESID 455 (A): H 8.265 8.265 8.598 -0.333 RESID 456 (V): N 116.661 116.661 119.197 -2.536 RESID 456 (V): C 177.489 177.489 177.995 -0.506 RESID 456 (V): CA 66.494 66.494 66.384 0.110 RESID 456 (V): CB 30.226 30.226 31.453 -1.226 RESID 456 (V): H 8.211 8.211 7.834 0.377 RESID 457 (L): N 119.465 119.465 119.854 -0.389 RESID 457 (L): C 179.517 179.517 179.161 0.356 RESID 457 (L): CA 58.056 58.056 58.176 -0.120 RESID 457 (L): CB 40.414 40.414 41.505 -1.091 RESID 457 (L): H 8.150 8.150 7.503 0.647 RESID 458 (L): N 118.436 118.436 119.262 -0.826 RESID 458 (L): C 178.891 178.891 179.082 -0.191 RESID 458 (L): CA 57.395 57.395 58.026 -0.631 RESID 458 (L): CB 40.484 40.484 41.461 -0.977 RESID 458 (L): H 8.542 8.542 8.014 0.528 RESID 459 (A): N 122.337 122.337 121.720 0.617 RESID 459 (A): C 179.793 179.793 179.480 0.313 RESID 459 (A): CA 55.122 55.122 55.078 0.044 RESID 459 (A): CB 17.208 17.208 18.631 -1.423 RESID 459 (A): H 8.401 8.401 8.117 0.284 RESID 460 (L): N 117.961 117.961 120.619 -2.658 RESID 460 (L): C 179.262 179.262 178.720 0.542 RESID 460 (L): CA 57.673 57.673 58.015 -0.342 RESID 460 (L): CB 40.414 40.414 41.500 -1.086 RESID 460 (L): H 8.518 8.518 8.476 0.042 RESID 461 (R): N 119.534 119.534 119.543 -0.009 RESID 461 (R): C 178.625 178.625 178.479 0.146 RESID 461 (R): CA 57.818 57.818 59.106 -1.288 RESID 461 (R): CB 28.443 28.443 29.861 -1.418 RESID 461 (R): H 8.029 8.029 7.983 0.046 RESID 462 (F): N 118.777 118.777 120.477 -1.700 RESID 462 (F): C 177.127 177.127 177.620 -0.493 RESID 462 (F): CA 60.624 60.624 61.216 -0.592 RESID 462 (F): CB 38.633 38.633 39.134 -0.501 RESID 462 (F): H 8.460 8.460 8.045 0.415 RESID 463 (C): N 116.386 116.386 117.451 -1.065 RESID 463 (C): C 175.980 175.980 177.027 -1.047 RESID 463 (C): CA 61.999 61.999 63.508 -1.509 RESID 463 (C): CB 26.966 26.966 28.614 -1.648 RESID 463 (C): H 8.278 8.278 8.703 -0.425 RESID 464 (G): N 107.774 107.774 109.329 -1.555 RESID 464 (G): C 174.990 174.990 175.398 -0.408 RESID 464 (G): CA 45.944 45.944 46.868 -0.924 RESID 464 (G): H 8.050 8.050 8.240 -0.190 RESID 465 (I): N 119.940 119.940 118.711 1.229 RESID 465 (I): C 176.458 176.458 175.252 1.206 RESID 465 (I): CA 62.423 62.423 61.534 0.889 RESID 465 (I): CB 37.409 37.409 38.215 -0.806 RESID 465 (I): H 7.745 7.745 7.725 0.020 RESID 466 (Y): N 118.846 118.846 118.981 -0.135 RESID 466 (Y): C 176.150 176.150 175.680 0.470 RESID 466 (Y): CA 58.429 58.429 57.124 1.305 RESID 466 (Y): CB 37.917 37.917 39.122 -1.205 RESID 466 (Y): H 7.807 7.807 7.317 0.490 RESID 467 (G): N 107.987 107.987 107.092 0.895 RESID 467 (G): C 174.143 174.143 174.252 -0.109 RESID 467 (G): CA 45.547 45.547 45.295 0.252 RESID 467 (G): H 7.887 7.887 7.614 0.273 RESID 468 (Y): N 119.878 119.878 120.032 -0.154 RESID 468 (Y): C 175.524 175.524 174.256 1.268 RESID 468 (Y): CA 58.164 58.164 59.281 -1.117 RESID 468 (Y): CB 37.786 37.786 38.047 -0.261 RESID 468 (Y): H 7.867 7.867 8.223 -0.356 RESID 469 (R): N 121.174 121.174 125.499 -4.325 RESID 469 (R): C 175.800 175.800 174.879 0.921 RESID 469 (R): CA 55.334 55.334 54.657 0.677 RESID 469 (R): CB 30.035 30.035 32.400 -2.365 RESID 469 (R): H 7.873 7.873 7.905 -0.032 RESID 470 (L): N 121.718 121.718 122.662 -0.944 RESID 470 (L): C 176.618 176.618 176.992 -0.374 RESID 470 (L): CA 54.858 54.858 54.007 0.851 RESID 470 (L): CB 41.331 41.331 42.837 -1.506 RESID 470 (L): H 7.940 7.940 8.271 -0.331 RESID 471 (R): N 120.624 120.624 122.818 -2.194 RESID 471 (R): CA 55.308 55.308 55.827 -0.519 RESID 471 (R): CB 30.010 30.010 30.849 -0.838 RESID 471 (R): H 7.922 7.922 8.380 -0.458 RESID 472 (R): C 175.258 175.258 175.819 -0.561 RESID 472 (R): CA 55.704 55.704 56.065 -0.361 RESID 472 (R): CB 29.851 29.851 30.621 -0.770 N HA C CA CB H RESID 434 (W): 0.086 ----- -2.839 -3.232 0.066 0.324 RESID 435 (D): 3.455 ----- -1.502 -3.020 1.325 0.113 RESID 436 (T): 3.959 ----- -0.845 -0.144 0.221 0.579 RESID 437 (E): -0.244 ----- -0.877 0.014 -0.810 1.078 RESID 438 (S): 0.103 ----- -0.829 -0.543 -0.131 0.251 RESID 439 (V): 0.075 ----- -0.100 0.181 -0.739 0.609 RESID 440 (L): 0.504 ----- -0.183 -0.278 -1.108 -0.162 RESID 441 (A): -1.722 ----- -0.402 0.456 -0.779 0.383 RESID 442 (M): -1.117 ----- -0.012 -0.927 -0.933 0.418 RESID 443 (W): 1.560 ----- 0.666 1.289 0.508 0.691 RESID 444 (V): -3.072 ----- -0.682 0.453 -0.258 1.974 RESID 445 (L): -1.766 ----- -0.179 0.014 -0.697 0.780 RESID 446 (A): -2.037 ----- -0.670 -0.147 -1.230 0.596 RESID 447 (L): -2.546 ----- -0.411 -0.454 -1.556 -0.103 RESID 448 (I): -0.895 ----- -0.593 -0.190 -1.262 0.254 RESID 449 (V): -0.941 ----- 0.872 -0.131 -1.080 0.459 RESID 450 (I): 2.277 ----- -0.909 0.082 -1.004 0.893 RESID 451 (F): 0.470 ----- -0.657 -1.231 -0.314 0.769 RESID 452 (L): -1.303 ----- -1.072 -0.730 -0.549 0.433 RESID 453 (T): -0.550 ----- -0.565 0.460 -1.741 -0.102 RESID 454 (I): -1.349 ----- -0.598 -0.175 -1.260 -0.241 RESID 455 (A): -1.681 ----- -0.860 -0.215 -1.254 -0.333 RESID 456 (V): -2.536 ----- -0.506 0.110 -1.226 0.377 RESID 457 (L): -0.389 ----- 0.356 -0.120 -1.091 0.647 RESID 458 (L): -0.826 ----- -0.191 -0.631 -0.977 0.528 RESID 459 (A): 0.617 ----- 0.313 0.044 -1.423 0.284 RESID 460 (L): -2.658 ----- 0.542 -0.342 -1.086 0.042 RESID 461 (R): -0.009 ----- 0.146 -1.288 -1.418 0.046 RESID 462 (F): -1.700 ----- -0.493 -0.592 -0.501 0.415 RESID 463 (C): -1.065 ----- -1.047 -1.509 -1.648 -0.425 RESID 464 (G): -1.555 ----- -0.408 -0.924 ----- -0.190 RESID 465 (I): 1.229 ----- 1.206 0.889 -0.806 0.020 RESID 466 (Y): -0.135 ----- 0.470 1.305 -1.205 0.490 RESID 467 (G): 0.895 ----- -0.109 0.252 ----- 0.273 RESID 468 (Y): -0.154 ----- 1.268 -1.117 -0.261 -0.356 RESID 469 (R): -4.325 ----- 0.921 0.677 -2.365 -0.032 RESID 470 (L): -0.944 ----- -0.374 0.851 -1.506 -0.331 RESID 471 (R): -2.194 ----- ----- -0.519 -0.838 -0.458 RESID 472 (R): ----- ----- -0.561 -0.361 -0.770 ----- DATA CS_STAT_INFO N RMS: 1.773 ppm Count: 38 Average Difference: 0.592 +/- 1.694 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.833 ppm Count: 39 Average Difference: 0.326 +/- 0.777 ppm DATA CS_STAT_INFO CA RMS: 1.042 ppm Count: 40 Average Difference: 0.359 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 38 Average Difference: 0.817 +/- 0.718 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 38 Average Difference: -0.289 +/- 0.484 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 173.556 0.587 RESID 433 (S): CA 57.715 57.715 57.738 -0.023 RESID 433 (S): CB 63.602 63.602 64.162 -0.560 RESID 434 (W): N 122.746 122.746 121.661 1.085 RESID 434 (W): C 175.587 175.587 176.089 -0.502 RESID 434 (W): CA 56.604 56.604 57.732 -1.128 RESID 434 (W): CB 29.269 29.269 29.692 -0.423 RESID 434 (W): H 8.283 8.283 8.185 0.098 RESID 435 (D): N 121.374 121.374 120.643 0.731 RESID 435 (D): C 176.543 176.543 177.639 -1.096 RESID 435 (D): CA 53.562 53.562 54.502 -0.940 RESID 435 (D): CB 40.854 40.854 42.033 -1.179 RESID 435 (D): H 8.219 8.219 8.473 -0.254 RESID 436 (T): N 116.111 116.111 114.713 1.398 RESID 436 (T): C 175.651 175.651 176.582 -0.931 RESID 436 (T): CA 65.015 65.015 65.500 -0.485 RESID 436 (T): CB 68.416 68.416 69.406 -0.990 RESID 436 (T): H 8.251 8.251 8.527 -0.276 RESID 437 (E): N 121.374 121.374 121.969 -0.595 RESID 437 (E): C 177.988 177.988 178.482 -0.494 RESID 437 (E): CA 59.513 59.513 59.426 0.087 RESID 437 (E): CB 28.370 28.370 29.154 -0.784 RESID 437 (E): H 8.897 8.897 8.769 0.128 RESID 438 (S): N 115.658 115.658 115.135 0.523 RESID 438 (S): C 175.832 175.832 176.669 -0.837 RESID 438 (S): CA 60.889 60.889 61.425 -0.536 RESID 438 (S): CB 62.491 62.491 62.433 0.058 RESID 438 (S): H 8.018 8.018 7.826 0.192 RESID 439 (V): N 122.608 122.608 123.815 -1.207 RESID 439 (V): C 177.743 177.743 177.864 -0.121 RESID 439 (V): CA 65.861 65.861 65.829 0.033 RESID 439 (V): CB 30.698 30.698 31.220 -0.521 RESID 439 (V): H 7.908 7.908 7.252 0.656 RESID 440 (L): N 120.077 120.077 120.595 -0.518 RESID 440 (L): C 178.466 178.466 177.978 0.488 RESID 440 (L): CA 57.953 57.953 58.318 -0.365 RESID 440 (L): CB 40.378 40.378 41.780 -1.402 RESID 440 (L): H 8.171 8.171 8.152 0.019 RESID 441 (A): N 119.465 119.465 120.992 -1.527 RESID 441 (A): C 178.986 178.986 179.095 -0.109 RESID 441 (A): CA 55.122 55.122 54.728 0.394 RESID 441 (A): CB 17.367 17.367 18.316 -0.949 RESID 441 (A): H 8.090 8.090 7.642 0.448 RESID 442 (M): N 116.111 116.111 117.353 -1.242 RESID 442 (M): C 178.073 178.073 178.109 -0.036 RESID 442 (M): CA 58.217 58.217 59.221 -1.004 RESID 442 (M): CB 31.597 31.597 32.565 -0.968 RESID 442 (M): H 7.875 7.875 7.577 0.298 RESID 443 (W): N 119.802 119.802 118.424 1.378 RESID 443 (W): C 178.445 178.445 177.779 0.666 RESID 443 (W): CA 60.624 60.624 59.387 1.237 RESID 443 (W): CB 28.899 28.899 28.506 0.393 RESID 443 (W): H 8.196 8.196 7.605 0.591 RESID 444 (V): N 118.509 118.509 121.681 -3.172 RESID 444 (V): C 177.563 177.563 178.285 -0.722 RESID 444 (V): CA 66.866 66.866 66.419 0.447 RESID 444 (V): CB 30.221 30.221 30.455 -0.234 RESID 444 (V): H 8.353 8.353 6.482 1.871 RESID 445 (L): N 119.328 119.328 121.045 -1.717 RESID 445 (L): C 178.168 178.168 178.366 -0.198 RESID 445 (L): CA 57.979 57.979 57.906 0.073 RESID 445 (L): CB 40.431 40.431 41.096 -0.665 RESID 445 (L): H 8.233 8.233 7.561 0.672 RESID 446 (A): N 120.009 120.009 122.137 -2.128 RESID 446 (A): C 179.071 179.071 179.724 -0.653 RESID 446 (A): CA 55.096 55.096 55.237 -0.141 RESID 446 (A): CB 16.996 16.996 18.240 -1.244 RESID 446 (A): H 8.402 8.402 7.838 0.564 RESID 447 (L): N 117.136 117.136 119.899 -2.763 RESID 447 (L): C 178.678 178.678 179.159 -0.481 RESID 447 (L): CA 57.767 57.767 58.309 -0.542 RESID 447 (L): CB 40.378 40.378 41.823 -1.445 RESID 447 (L): H 8.244 8.244 8.423 -0.179 RESID 448 (I): N 119.121 119.121 119.766 -0.645 RESID 448 (I): C 177.574 177.574 178.400 -0.826 RESID 448 (I): CA 65.702 65.702 65.227 0.475 RESID 448 (I): CB 36.464 36.464 36.949 -0.485 RESID 448 (I): H 8.286 8.286 8.111 0.175 RESID 449 (V): N 119.052 119.052 120.207 -1.155 RESID 449 (V): C 179.135 179.135 178.282 0.853 RESID 449 (V): CA 67.051 67.051 66.987 0.064 RESID 449 (V): CB 30.175 30.175 31.219 -1.044 RESID 449 (V): H 8.327 8.327 7.874 0.453 RESID 450 (I): N 123.014 123.014 120.582 2.432 RESID 450 (I): C 177.074 177.074 177.797 -0.723 RESID 450 (I): CA 65.594 65.594 65.451 0.143 RESID 450 (I): CB 36.594 36.594 37.580 -0.986 RESID 450 (I): H 8.670 8.670 7.666 1.004 RESID 451 (F): N 119.392 119.392 118.842 0.550 RESID 451 (F): C 177.297 177.297 177.965 -0.668 RESID 451 (F): CA 61.389 61.389 62.562 -1.173 RESID 451 (F): CB 37.970 37.970 38.300 -0.329 RESID 451 (F): H 8.651 8.651 7.876 0.775 RESID 452 (L): N 118.367 118.367 119.729 -1.362 RESID 452 (L): C 177.967 177.967 179.049 -1.082 RESID 452 (L): CA 57.606 57.606 58.242 -0.636 RESID 452 (L): CB 40.924 40.924 41.435 -0.512 RESID 452 (L): H 8.731 8.731 8.191 0.540 RESID 453 (T): N 116.173 116.173 116.355 -0.182 RESID 453 (T): C 176.220 176.220 176.704 -0.484 RESID 453 (T): CA 67.919 67.919 67.155 0.764 RESID 453 (T): CB 67.006 67.006 68.502 -1.496 RESID 453 (T): H 8.104 8.104 8.152 -0.048 RESID 454 (I): N 120.077 120.077 121.137 -1.060 RESID 454 (I): C 176.915 176.915 177.421 -0.506 RESID 454 (I): CA 65.041 65.041 65.350 -0.309 RESID 454 (I): CB 36.464 36.464 37.619 -1.155 RESID 454 (I): H 8.043 8.043 8.354 -0.311 RESID 455 (A): N 121.174 121.174 122.735 -1.561 RESID 455 (A): C 178.806 178.806 179.769 -0.963 RESID 455 (A): CA 55.346 55.346 55.520 -0.174 RESID 455 (A): CB 16.890 16.890 18.088 -1.198 RESID 455 (A): H 8.265 8.265 8.504 -0.239 RESID 456 (V): N 116.661 116.661 119.294 -2.633 RESID 456 (V): C 177.489 177.489 178.189 -0.700 RESID 456 (V): CA 66.494 66.494 66.910 -0.416 RESID 456 (V): CB 30.226 30.226 31.291 -1.065 RESID 456 (V): H 8.211 8.211 7.773 0.438 RESID 457 (L): N 119.465 119.465 120.222 -0.757 RESID 457 (L): C 179.517 179.517 179.573 -0.056 RESID 457 (L): CA 58.056 58.056 58.225 -0.169 RESID 457 (L): CB 40.414 40.414 40.831 -0.417 RESID 457 (L): H 8.150 8.150 7.509 0.641 RESID 458 (L): N 118.436 118.436 119.469 -1.033 RESID 458 (L): C 178.891 178.891 179.053 -0.162 RESID 458 (L): CA 57.395 57.395 58.227 -0.832 RESID 458 (L): CB 40.484 40.484 41.356 -0.872 RESID 458 (L): H 8.542 8.542 8.059 0.483 RESID 459 (A): N 122.337 122.337 121.755 0.582 RESID 459 (A): C 179.793 179.793 179.475 0.318 RESID 459 (A): CA 55.122 55.122 55.085 0.037 RESID 459 (A): CB 17.208 17.208 18.625 -1.417 RESID 459 (A): H 8.401 8.401 8.134 0.267 RESID 460 (L): N 117.961 117.961 120.582 -2.621 RESID 460 (L): C 179.262 179.262 178.590 0.672 RESID 460 (L): CA 57.673 57.673 58.129 -0.456 RESID 460 (L): CB 40.414 40.414 41.393 -0.979 RESID 460 (L): H 8.518 8.518 8.558 -0.040 RESID 461 (R): N 119.534 119.534 119.489 0.045 RESID 461 (R): C 178.625 178.625 178.504 0.121 RESID 461 (R): CA 57.818 57.818 59.078 -1.260 RESID 461 (R): CB 28.443 28.443 29.792 -1.349 RESID 461 (R): H 8.029 8.029 8.001 0.028 RESID 462 (F): N 118.777 118.777 120.046 -1.269 RESID 462 (F): C 177.127 177.127 176.743 0.384 RESID 462 (F): CA 60.624 60.624 61.046 -0.422 RESID 462 (F): CB 38.633 38.633 38.968 -0.335 RESID 462 (F): H 8.460 8.460 8.124 0.336 RESID 463 (C): N 116.386 116.386 116.973 -0.587 RESID 463 (C): C 175.980 175.980 176.508 -0.528 RESID 463 (C): CA 61.999 61.999 62.073 -0.074 RESID 463 (C): CB 26.966 26.966 28.828 -1.862 RESID 463 (C): H 8.278 8.278 8.697 -0.419 RESID 464 (G): N 107.774 107.774 109.295 -1.521 RESID 464 (G): C 174.990 174.990 176.163 -1.173 RESID 464 (G): CA 45.944 45.944 46.953 -1.010 RESID 464 (G): H 8.050 8.050 8.319 -0.269 RESID 465 (I): N 119.940 119.940 120.555 -0.615 RESID 465 (I): C 176.458 176.458 175.310 1.148 RESID 465 (I): CA 62.423 62.423 62.571 -0.148 RESID 465 (I): CB 37.409 37.409 37.957 -0.548 RESID 465 (I): H 7.745 7.745 7.964 -0.219 RESID 466 (Y): N 118.846 118.846 118.862 -0.016 RESID 466 (Y): C 176.150 176.150 175.894 0.256 RESID 466 (Y): CA 58.429 58.429 57.893 0.536 RESID 466 (Y): CB 37.917 37.917 38.909 -0.992 RESID 466 (Y): H 7.807 7.807 7.536 0.271 RESID 467 (G): N 107.987 107.987 106.899 1.088 RESID 467 (G): C 174.143 174.143 173.725 0.418 RESID 467 (G): CA 45.547 45.547 45.422 0.125 RESID 467 (G): H 7.887 7.887 7.703 0.184 RESID 468 (Y): N 119.878 119.878 120.241 -0.363 RESID 468 (Y): C 175.524 175.524 174.434 1.090 RESID 468 (Y): CA 58.164 58.164 56.950 1.214 RESID 468 (Y): CB 37.786 37.786 40.534 -2.748 RESID 468 (Y): H 7.867 7.867 8.068 -0.201 RESID 469 (R): N 121.174 121.174 121.243 -0.069 RESID 469 (R): C 175.800 175.800 174.999 0.801 RESID 469 (R): CA 55.334 55.334 54.969 0.365 RESID 469 (R): CB 30.035 30.035 33.401 -3.366 RESID 469 (R): H 7.873 7.873 8.556 -0.683 RESID 470 (L): N 121.718 121.718 122.116 -0.398 RESID 470 (L): C 176.618 176.618 176.942 -0.324 RESID 470 (L): CA 54.858 54.858 54.254 0.605 RESID 470 (L): CB 41.331 41.331 43.033 -1.702 RESID 470 (L): H 7.940 7.940 8.571 -0.631 RESID 471 (R): N 120.624 120.624 122.125 -1.501 RESID 471 (R): CA 55.308 55.308 56.613 -1.305 RESID 471 (R): CB 30.010 30.010 28.994 1.016 RESID 471 (R): H 7.922 7.922 8.767 -0.845 RESID 472 (R): C 175.258 175.258 176.863 -1.605 RESID 472 (R): CA 55.704 55.704 57.852 -2.148 RESID 472 (R): CB 29.851 29.851 30.695 -0.844 N HA C CA CB H RESID 434 (W): 1.085 ----- -0.502 -1.128 -0.423 0.098 RESID 435 (D): 0.731 ----- -1.096 -0.940 -1.179 -0.254 RESID 436 (T): 1.398 ----- -0.931 -0.485 -0.990 -0.276 RESID 437 (E): -0.595 ----- -0.494 0.087 -0.784 0.128 RESID 438 (S): 0.523 ----- -0.837 -0.536 0.058 0.192 RESID 439 (V): -1.207 ----- -0.121 0.033 -0.521 0.656 RESID 440 (L): -0.518 ----- 0.488 -0.365 -1.402 0.019 RESID 441 (A): -1.527 ----- -0.109 0.394 -0.949 0.448 RESID 442 (M): -1.242 ----- -0.036 -1.004 -0.968 0.298 RESID 443 (W): 1.378 ----- 0.666 1.237 0.393 0.591 RESID 444 (V): -3.172 ----- -0.722 0.447 -0.234 1.871 RESID 445 (L): -1.717 ----- -0.198 0.073 -0.665 0.672 RESID 446 (A): -2.128 ----- -0.653 -0.141 -1.244 0.564 RESID 447 (L): -2.763 ----- -0.481 -0.542 -1.445 -0.179 RESID 448 (I): -0.645 ----- -0.826 0.475 -0.485 0.175 RESID 449 (V): -1.155 ----- 0.853 0.064 -1.044 0.453 RESID 450 (I): 2.432 ----- -0.723 0.143 -0.986 1.004 RESID 451 (F): 0.550 ----- -0.668 -1.173 -0.329 0.775 RESID 452 (L): -1.362 ----- -1.082 -0.636 -0.512 0.540 RESID 453 (T): -0.182 ----- -0.484 0.764 -1.496 -0.048 RESID 454 (I): -1.060 ----- -0.506 -0.309 -1.155 -0.311 RESID 455 (A): -1.561 ----- -0.963 -0.174 -1.198 -0.239 RESID 456 (V): -2.633 ----- -0.700 -0.416 -1.065 0.438 RESID 457 (L): -0.757 ----- -0.056 -0.169 -0.417 0.641 RESID 458 (L): -1.033 ----- -0.162 -0.832 -0.872 0.483 RESID 459 (A): 0.582 ----- 0.318 0.037 -1.417 0.267 RESID 460 (L): -2.621 ----- 0.672 -0.456 -0.979 -0.040 RESID 461 (R): 0.045 ----- 0.121 -1.260 -1.349 0.028 RESID 462 (F): -1.269 ----- 0.384 -0.422 -0.335 0.336 RESID 463 (C): -0.587 ----- -0.528 -0.074 -1.862 -0.419 RESID 464 (G): -1.521 ----- -1.173 -1.010 ----- -0.269 RESID 465 (I): -0.615 ----- 1.148 -0.148 -0.548 -0.219 RESID 466 (Y): -0.016 ----- 0.256 0.536 -0.992 0.271 RESID 467 (G): 1.088 ----- 0.418 0.125 ----- 0.184 RESID 468 (Y): -0.363 ----- 1.090 1.214 -2.748 -0.201 RESID 469 (R): -0.069 ----- 0.801 0.365 -3.366 -0.683 RESID 470 (L): -0.398 ----- -0.324 0.605 -1.702 -0.631 RESID 471 (R): -1.501 ----- ----- -1.305 1.016 -0.845 RESID 472 (R): ----- ----- -1.605 -2.148 -0.844 ----- DATA CS_STAT_INFO N RMS: 1.401 ppm Count: 38 Average Difference: 0.642 +/- 1.261 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.706 ppm Count: 39 Average Difference: 0.210 +/- 0.683 ppm DATA CS_STAT_INFO CA RMS: 0.729 ppm Count: 40 Average Difference: 0.227 +/- 0.702 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 38 Average Difference: 0.937 +/- 0.761 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 38 Average Difference: -0.172 +/- 0.514 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 173.192 0.951 RESID 433 (S): CA 57.715 57.715 57.264 0.451 RESID 433 (S): CB 63.602 63.602 64.295 -0.693 RESID 434 (W): N 122.746 122.746 121.689 1.057 RESID 434 (W): C 175.587 175.587 175.829 -0.242 RESID 434 (W): CA 56.604 56.604 56.852 -0.248 RESID 434 (W): CB 29.269 29.269 30.495 -1.226 RESID 434 (W): H 8.283 8.283 8.283 0.000 RESID 435 (D): N 121.374 121.374 123.343 -1.969 RESID 435 (D): C 176.543 176.543 177.547 -1.004 RESID 435 (D): CA 53.562 53.562 53.926 -0.364 RESID 435 (D): CB 40.854 40.854 42.623 -1.769 RESID 435 (D): H 8.219 8.219 8.564 -0.345 RESID 436 (T): N 116.111 116.111 115.823 0.288 RESID 436 (T): C 175.651 175.651 176.268 -0.617 RESID 436 (T): CA 65.015 65.015 64.944 0.071 RESID 436 (T): CB 68.416 68.416 69.105 -0.688 RESID 436 (T): H 8.251 8.251 8.489 -0.238 RESID 437 (E): N 121.374 121.374 121.370 0.004 RESID 437 (E): C 177.988 177.988 178.854 -0.866 RESID 437 (E): CA 59.513 59.513 59.755 -0.242 RESID 437 (E): CB 28.370 28.370 29.181 -0.811 RESID 437 (E): H 8.897 8.897 8.912 -0.015 RESID 438 (S): N 115.658 115.658 115.207 0.451 RESID 438 (S): C 175.832 175.832 176.599 -0.767 RESID 438 (S): CA 60.889 60.889 61.539 -0.650 RESID 438 (S): CB 62.491 62.491 63.108 -0.617 RESID 438 (S): H 8.018 8.018 7.781 0.237 RESID 439 (V): N 122.608 122.608 123.594 -0.986 RESID 439 (V): C 177.743 177.743 177.774 -0.031 RESID 439 (V): CA 65.861 65.861 66.013 -0.152 RESID 439 (V): CB 30.698 30.698 31.793 -1.095 RESID 439 (V): H 7.908 7.908 7.143 0.765 RESID 440 (L): N 120.077 120.077 120.312 -0.235 RESID 440 (L): C 178.466 178.466 177.972 0.494 RESID 440 (L): CA 57.953 57.953 58.055 -0.102 RESID 440 (L): CB 40.378 40.378 41.944 -1.566 RESID 440 (L): H 8.171 8.171 8.204 -0.033 RESID 441 (A): N 119.465 119.465 121.102 -1.637 RESID 441 (A): C 178.986 178.986 179.508 -0.522 RESID 441 (A): CA 55.122 55.122 54.772 0.350 RESID 441 (A): CB 17.367 17.367 18.192 -0.824 RESID 441 (A): H 8.090 8.090 7.666 0.424 RESID 442 (M): N 116.111 116.111 117.050 -0.939 RESID 442 (M): C 178.073 178.073 178.105 -0.032 RESID 442 (M): CA 58.217 58.217 57.698 0.519 RESID 442 (M): CB 31.597 31.597 31.691 -0.094 RESID 442 (M): H 7.875 7.875 7.437 0.438 RESID 443 (W): N 119.802 119.802 118.623 1.179 RESID 443 (W): C 178.445 178.445 178.033 0.412 RESID 443 (W): CA 60.624 60.624 59.345 1.279 RESID 443 (W): CB 28.899 28.899 28.194 0.705 RESID 443 (W): H 8.196 8.196 7.469 0.727 RESID 444 (V): N 118.509 118.509 121.529 -3.020 RESID 444 (V): C 177.563 177.563 178.244 -0.681 RESID 444 (V): CA 66.866 66.866 66.492 0.374 RESID 444 (V): CB 30.221 30.221 30.617 -0.396 RESID 444 (V): H 8.353 8.353 6.410 1.943 RESID 445 (L): N 119.328 119.328 119.682 -0.354 RESID 445 (L): C 178.168 178.168 178.859 -0.691 RESID 445 (L): CA 57.979 57.979 58.001 -0.022 RESID 445 (L): CB 40.431 40.431 41.151 -0.720 RESID 445 (L): H 8.233 8.233 7.373 0.860 RESID 446 (A): N 120.009 120.009 122.177 -2.168 RESID 446 (A): C 179.071 179.071 179.706 -0.635 RESID 446 (A): CA 55.096 55.096 55.171 -0.075 RESID 446 (A): CB 16.996 16.996 18.177 -1.181 RESID 446 (A): H 8.402 8.402 7.751 0.651 RESID 447 (L): N 117.136 117.136 119.467 -2.331 RESID 447 (L): C 178.678 178.678 179.246 -0.568 RESID 447 (L): CA 57.767 57.767 57.799 -0.032 RESID 447 (L): CB 40.378 40.378 41.848 -1.470 RESID 447 (L): H 8.244 8.244 8.086 0.158 RESID 448 (I): N 119.121 119.121 119.613 -0.492 RESID 448 (I): C 177.574 177.574 178.551 -0.977 RESID 448 (I): CA 65.702 65.702 64.205 1.497 RESID 448 (I): CB 36.464 36.464 36.378 0.086 RESID 448 (I): H 8.286 8.286 7.719 0.567 RESID 449 (V): N 119.052 119.052 120.387 -1.335 RESID 449 (V): C 179.135 179.135 178.237 0.898 RESID 449 (V): CA 67.051 67.051 66.954 0.098 RESID 449 (V): CB 30.175 30.175 31.249 -1.074 RESID 449 (V): H 8.327 8.327 7.688 0.639 RESID 450 (I): N 123.014 123.014 120.653 2.361 RESID 450 (I): C 177.074 177.074 177.804 -0.730 RESID 450 (I): CA 65.594 65.594 65.526 0.068 RESID 450 (I): CB 36.594 36.594 37.581 -0.987 RESID 450 (I): H 8.670 8.670 7.817 0.853 RESID 451 (F): N 119.392 119.392 118.762 0.630 RESID 451 (F): C 177.297 177.297 177.974 -0.677 RESID 451 (F): CA 61.389 61.389 62.605 -1.216 RESID 451 (F): CB 37.970 37.970 38.313 -0.343 RESID 451 (F): H 8.651 8.651 7.949 0.702 RESID 452 (L): N 118.367 118.367 119.875 -1.508 RESID 452 (L): C 177.967 177.967 179.079 -1.112 RESID 452 (L): CA 57.606 57.606 58.267 -0.661 RESID 452 (L): CB 40.924 40.924 41.442 -0.518 RESID 452 (L): H 8.731 8.731 8.263 0.468 RESID 453 (T): N 116.173 116.173 116.507 -0.334 RESID 453 (T): C 176.220 176.220 176.806 -0.586 RESID 453 (T): CA 67.919 67.919 66.900 1.019 RESID 453 (T): CB 67.006 67.006 68.428 -1.422 RESID 453 (T): H 8.104 8.104 8.327 -0.223 RESID 454 (I): N 120.077 120.077 121.166 -1.089 RESID 454 (I): C 176.915 176.915 177.439 -0.524 RESID 454 (I): CA 65.041 65.041 65.329 -0.288 RESID 454 (I): CB 36.464 36.464 37.568 -1.104 RESID 454 (I): H 8.043 8.043 8.386 -0.343 RESID 455 (A): N 121.174 121.174 123.002 -1.828 RESID 455 (A): C 178.806 178.806 179.672 -0.866 RESID 455 (A): CA 55.346 55.346 55.580 -0.234 RESID 455 (A): CB 16.890 16.890 18.117 -1.228 RESID 455 (A): H 8.265 8.265 8.581 -0.316 RESID 456 (V): N 116.661 116.661 119.068 -2.407 RESID 456 (V): C 177.489 177.489 178.040 -0.551 RESID 456 (V): CA 66.494 66.494 66.271 0.223 RESID 456 (V): CB 30.226 30.226 31.411 -1.185 RESID 456 (V): H 8.211 8.211 7.864 0.347 RESID 457 (L): N 119.465 119.465 119.840 -0.375 RESID 457 (L): C 179.517 179.517 179.172 0.345 RESID 457 (L): CA 58.056 58.056 58.175 -0.119 RESID 457 (L): CB 40.414 40.414 41.520 -1.106 RESID 457 (L): H 8.150 8.150 7.487 0.663 RESID 458 (L): N 118.436 118.436 119.233 -0.797 RESID 458 (L): C 178.891 178.891 179.043 -0.152 RESID 458 (L): CA 57.395 57.395 58.005 -0.610 RESID 458 (L): CB 40.484 40.484 41.447 -0.963 RESID 458 (L): H 8.542 8.542 8.091 0.451 RESID 459 (A): N 122.337 122.337 121.684 0.653 RESID 459 (A): C 179.793 179.793 179.435 0.358 RESID 459 (A): CA 55.122 55.122 55.039 0.083 RESID 459 (A): CB 17.208 17.208 18.600 -1.392 RESID 459 (A): H 8.401 8.401 8.106 0.295 RESID 460 (L): N 117.961 117.961 120.617 -2.656 RESID 460 (L): C 179.262 179.262 178.638 0.624 RESID 460 (L): CA 57.673 57.673 58.022 -0.349 RESID 460 (L): CB 40.414 40.414 41.518 -1.104 RESID 460 (L): H 8.518 8.518 8.463 0.055 RESID 461 (R): N 119.534 119.534 119.338 0.196 RESID 461 (R): C 178.625 178.625 178.255 0.370 RESID 461 (R): CA 57.818 57.818 59.337 -1.519 RESID 461 (R): CB 28.443 28.443 29.823 -1.380 RESID 461 (R): H 8.029 8.029 7.990 0.039 RESID 462 (F): N 118.777 118.777 120.962 -2.185 RESID 462 (F): C 177.127 177.127 176.843 0.284 RESID 462 (F): CA 60.624 60.624 61.177 -0.553 RESID 462 (F): CB 38.633 38.633 38.947 -0.314 RESID 462 (F): H 8.460 8.460 7.908 0.552 RESID 463 (C): N 116.386 116.386 116.274 0.112 RESID 463 (C): C 175.980 175.980 176.451 -0.471 RESID 463 (C): CA 61.999 61.999 62.250 -0.251 RESID 463 (C): CB 26.966 26.966 27.415 -0.449 RESID 463 (C): H 8.278 8.278 8.411 -0.133 RESID 464 (G): N 107.774 107.774 108.813 -1.039 RESID 464 (G): C 174.990 174.990 175.421 -0.431 RESID 464 (G): CA 45.944 45.944 46.715 -0.771 RESID 464 (G): H 8.050 8.050 8.031 0.019 RESID 465 (I): N 119.940 119.940 118.630 1.310 RESID 465 (I): C 176.458 176.458 175.531 0.927 RESID 465 (I): CA 62.423 62.423 61.419 1.004 RESID 465 (I): CB 37.409 37.409 38.421 -1.012 RESID 465 (I): H 7.745 7.745 7.682 0.063 RESID 466 (Y): N 118.846 118.846 120.064 -1.218 RESID 466 (Y): C 176.150 176.150 175.986 0.164 RESID 466 (Y): CA 58.429 58.429 57.728 0.701 RESID 466 (Y): CB 37.917 37.917 39.162 -1.245 RESID 466 (Y): H 7.807 7.807 7.023 0.784 RESID 467 (G): N 107.987 107.987 107.329 0.658 RESID 467 (G): C 174.143 174.143 174.443 -0.300 RESID 467 (G): CA 45.547 45.547 45.485 0.062 RESID 467 (G): H 7.887 7.887 7.576 0.311 RESID 468 (Y): N 119.878 119.878 117.922 1.956 RESID 468 (Y): C 175.524 175.524 175.409 0.115 RESID 468 (Y): CA 58.164 58.164 61.269 -3.105 RESID 468 (Y): CB 37.786 37.786 37.106 0.680 RESID 468 (Y): H 7.867 7.867 7.948 -0.081 RESID 469 (R): N 121.174 121.174 120.557 0.617 RESID 469 (R): C 175.800 175.800 176.227 -0.427 RESID 469 (R): CA 55.334 55.334 55.056 0.278 RESID 469 (R): CB 30.035 30.035 32.307 -2.272 RESID 469 (R): H 7.873 7.873 8.298 -0.425 RESID 470 (L): N 121.718 121.718 121.950 -0.232 RESID 470 (L): C 176.618 176.618 177.706 -1.088 RESID 470 (L): CA 54.858 54.858 56.285 -1.427 RESID 470 (L): CB 41.331 41.331 42.361 -1.030 RESID 470 (L): H 7.940 7.940 8.508 -0.568 RESID 471 (R): N 120.624 120.624 118.698 1.926 RESID 471 (R): CA 55.308 55.308 55.331 -0.023 RESID 471 (R): CB 30.010 30.010 31.633 -1.623 RESID 471 (R): H 7.922 7.922 7.738 0.184 RESID 472 (R): C 175.258 175.258 175.840 -0.582 RESID 472 (R): CA 55.704 55.704 55.621 0.083 RESID 472 (R): CB 29.851 29.851 31.677 -1.826 N HA C CA CB H RESID 434 (W): 1.057 ----- -0.242 -0.248 -1.226 0.000 RESID 435 (D): -1.969 ----- -1.004 -0.364 -1.769 -0.345 RESID 436 (T): 0.288 ----- -0.617 0.071 -0.688 -0.238 RESID 437 (E): 0.004 ----- -0.866 -0.242 -0.811 -0.015 RESID 438 (S): 0.451 ----- -0.767 -0.650 -0.617 0.237 RESID 439 (V): -0.986 ----- -0.031 -0.152 -1.095 0.765 RESID 440 (L): -0.235 ----- 0.494 -0.102 -1.566 -0.033 RESID 441 (A): -1.637 ----- -0.522 0.350 -0.824 0.424 RESID 442 (M): -0.939 ----- -0.032 0.519 -0.094 0.438 RESID 443 (W): 1.179 ----- 0.412 1.279 0.705 0.727 RESID 444 (V): -3.020 ----- -0.681 0.374 -0.396 1.943 RESID 445 (L): -0.354 ----- -0.691 -0.022 -0.720 0.860 RESID 446 (A): -2.168 ----- -0.635 -0.075 -1.181 0.651 RESID 447 (L): -2.331 ----- -0.568 -0.032 -1.470 0.158 RESID 448 (I): -0.492 ----- -0.977 1.497 0.086 0.567 RESID 449 (V): -1.335 ----- 0.898 0.098 -1.074 0.639 RESID 450 (I): 2.361 ----- -0.730 0.068 -0.987 0.853 RESID 451 (F): 0.630 ----- -0.677 -1.216 -0.343 0.702 RESID 452 (L): -1.508 ----- -1.112 -0.661 -0.518 0.468 RESID 453 (T): -0.334 ----- -0.586 1.019 -1.422 -0.223 RESID 454 (I): -1.089 ----- -0.524 -0.288 -1.104 -0.343 RESID 455 (A): -1.828 ----- -0.866 -0.234 -1.228 -0.316 RESID 456 (V): -2.407 ----- -0.551 0.223 -1.185 0.347 RESID 457 (L): -0.375 ----- 0.345 -0.119 -1.106 0.663 RESID 458 (L): -0.797 ----- -0.152 -0.610 -0.963 0.451 RESID 459 (A): 0.653 ----- 0.358 0.083 -1.392 0.295 RESID 460 (L): -2.656 ----- 0.624 -0.349 -1.104 0.055 RESID 461 (R): 0.196 ----- 0.370 -1.519 -1.380 0.039 RESID 462 (F): -2.185 ----- 0.284 -0.553 -0.314 0.552 RESID 463 (C): 0.112 ----- -0.471 -0.251 -0.449 -0.133 RESID 464 (G): -1.039 ----- -0.431 -0.771 ----- 0.019 RESID 465 (I): 1.310 ----- 0.927 1.004 -1.012 0.063 RESID 466 (Y): -1.218 ----- 0.164 0.701 -1.245 0.784 RESID 467 (G): 0.658 ----- -0.300 0.062 ----- 0.311 RESID 468 (Y): 1.956 ----- 0.115 -3.105 0.680 -0.081 RESID 469 (R): 0.617 ----- -0.427 0.278 -2.272 -0.425 RESID 470 (L): -0.232 ----- -1.088 -1.427 -1.030 -0.568 RESID 471 (R): 1.926 ----- ----- -0.023 -1.623 0.184 RESID 472 (R): ----- ----- -0.582 0.083 -1.826 ----- DATA CS_STAT_INFO N RMS: 1.424 ppm Count: 38 Average Difference: 0.467 +/- 1.364 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.634 ppm Count: 39 Average Difference: 0.261 +/- 0.585 ppm DATA CS_STAT_INFO CA RMS: 0.799 ppm Count: 40 Average Difference: 0.121 +/- 0.800 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 38 Average Difference: 0.928 +/- 0.624 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 38 Average Difference: -0.276 +/- 0.484 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 173.115 1.028 RESID 433 (S): CA 57.715 57.715 57.466 0.249 RESID 433 (S): CB 63.602 63.602 65.029 -1.427 RESID 434 (W): N 122.746 122.746 121.667 1.079 RESID 434 (W): C 175.587 175.587 175.766 -0.179 RESID 434 (W): CA 56.604 56.604 56.881 -0.277 RESID 434 (W): CB 29.269 29.269 30.712 -1.444 RESID 434 (W): H 8.283 8.283 8.319 -0.036 RESID 435 (D): N 121.374 121.374 123.097 -1.723 RESID 435 (D): C 176.543 176.543 177.332 -0.789 RESID 435 (D): CA 53.562 53.562 53.320 0.242 RESID 435 (D): CB 40.854 40.854 41.738 -0.884 RESID 435 (D): H 8.219 8.219 8.808 -0.589 RESID 436 (T): N 116.111 116.111 118.050 -1.939 RESID 436 (T): C 175.651 175.651 176.387 -0.736 RESID 436 (T): CA 65.015 65.015 64.828 0.187 RESID 436 (T): CB 68.416 68.416 69.101 -0.685 RESID 436 (T): H 8.251 8.251 8.663 -0.412 RESID 437 (E): N 121.374 121.374 122.284 -0.910 RESID 437 (E): C 177.988 177.988 178.880 -0.892 RESID 437 (E): CA 59.513 59.513 59.443 0.070 RESID 437 (E): CB 28.370 28.370 29.265 -0.895 RESID 437 (E): H 8.897 8.897 9.389 -0.492 RESID 438 (S): N 115.658 115.658 115.778 -0.120 RESID 438 (S): C 175.832 175.832 176.442 -0.610 RESID 438 (S): CA 60.889 60.889 61.929 -1.040 RESID 438 (S): CB 62.491 62.491 62.891 -0.400 RESID 438 (S): H 8.018 8.018 7.731 0.287 RESID 439 (V): N 122.608 122.608 121.759 0.849 RESID 439 (V): C 177.743 177.743 177.627 0.116 RESID 439 (V): CA 65.861 65.861 66.375 -0.514 RESID 439 (V): CB 30.698 30.698 31.628 -0.930 RESID 439 (V): H 7.908 7.908 7.191 0.717 RESID 440 (L): N 120.077 120.077 121.031 -0.954 RESID 440 (L): C 178.466 178.466 178.230 0.236 RESID 440 (L): CA 57.953 57.953 58.239 -0.286 RESID 440 (L): CB 40.378 40.378 41.737 -1.359 RESID 440 (L): H 8.171 8.171 8.388 -0.217 RESID 441 (A): N 119.465 119.465 121.236 -1.771 RESID 441 (A): C 178.986 178.986 179.574 -0.588 RESID 441 (A): CA 55.122 55.122 54.818 0.304 RESID 441 (A): CB 17.367 17.367 18.272 -0.905 RESID 441 (A): H 8.090 8.090 7.836 0.254 RESID 442 (M): N 116.111 116.111 117.179 -1.068 RESID 442 (M): C 178.073 178.073 178.154 -0.081 RESID 442 (M): CA 58.217 58.217 57.691 0.526 RESID 442 (M): CB 31.597 31.597 31.770 -0.173 RESID 442 (M): H 7.875 7.875 7.635 0.240 RESID 443 (W): N 119.802 119.802 118.933 0.869 RESID 443 (W): C 178.445 178.445 177.854 0.591 RESID 443 (W): CA 60.624 60.624 59.488 1.136 RESID 443 (W): CB 28.899 28.899 28.044 0.855 RESID 443 (W): H 8.196 8.196 7.633 0.563 RESID 444 (V): N 118.509 118.509 121.792 -3.283 RESID 444 (V): C 177.563 177.563 178.054 -0.491 RESID 444 (V): CA 66.866 66.866 65.834 1.032 RESID 444 (V): CB 30.221 30.221 30.283 -0.062 RESID 444 (V): H 8.353 8.353 6.441 1.912 RESID 445 (L): N 119.328 119.328 120.844 -1.516 RESID 445 (L): C 178.168 178.168 178.304 -0.136 RESID 445 (L): CA 57.979 57.979 57.891 0.088 RESID 445 (L): CB 40.431 40.431 41.126 -0.695 RESID 445 (L): H 8.233 8.233 7.369 0.864 RESID 446 (A): N 120.009 120.009 122.121 -2.112 RESID 446 (A): C 179.071 179.071 179.724 -0.653 RESID 446 (A): CA 55.096 55.096 55.237 -0.141 RESID 446 (A): CB 16.996 16.996 18.264 -1.268 RESID 446 (A): H 8.402 8.402 7.763 0.639 RESID 447 (L): N 117.136 117.136 119.659 -2.523 RESID 447 (L): C 178.678 178.678 179.095 -0.417 RESID 447 (L): CA 57.767 57.767 58.187 -0.420 RESID 447 (L): CB 40.378 40.378 41.919 -1.541 RESID 447 (L): H 8.244 8.244 8.422 -0.178 RESID 448 (I): N 119.121 119.121 119.601 -0.480 RESID 448 (I): C 177.574 177.574 178.092 -0.518 RESID 448 (I): CA 65.702 65.702 66.014 -0.312 RESID 448 (I): CB 36.464 36.464 37.826 -1.362 RESID 448 (I): H 8.286 8.286 8.163 0.123 RESID 449 (V): N 119.052 119.052 120.002 -0.950 RESID 449 (V): C 179.135 179.135 177.996 1.139 RESID 449 (V): CA 67.051 67.051 67.113 -0.062 RESID 449 (V): CB 30.175 30.175 31.728 -1.553 RESID 449 (V): H 8.327 8.327 7.703 0.624 RESID 450 (I): N 123.014 123.014 120.393 2.621 RESID 450 (I): C 177.074 177.074 177.867 -0.793 RESID 450 (I): CA 65.594 65.594 65.313 0.281 RESID 450 (I): CB 36.594 36.594 37.615 -1.021 RESID 450 (I): H 8.670 8.670 7.558 1.112 RESID 451 (F): N 119.392 119.392 118.938 0.454 RESID 451 (F): C 177.297 177.297 177.976 -0.679 RESID 451 (F): CA 61.389 61.389 62.480 -1.091 RESID 451 (F): CB 37.970 37.970 38.228 -0.258 RESID 451 (F): H 8.651 8.651 7.766 0.885 RESID 452 (L): N 118.367 118.367 119.617 -1.250 RESID 452 (L): C 177.967 177.967 179.215 -1.248 RESID 452 (L): CA 57.606 57.606 58.610 -1.004 RESID 452 (L): CB 40.924 40.924 41.197 -0.273 RESID 452 (L): H 8.731 8.731 7.972 0.759 RESID 453 (T): N 116.173 116.173 116.966 -0.793 RESID 453 (T): C 176.220 176.220 177.065 -0.845 RESID 453 (T): CA 67.919 67.919 67.567 0.352 RESID 453 (T): CB 67.006 67.006 68.704 -1.698 RESID 453 (T): H 8.104 8.104 8.152 -0.048 RESID 454 (I): N 120.077 120.077 121.327 -1.250 RESID 454 (I): C 176.915 176.915 177.531 -0.616 RESID 454 (I): CA 65.041 65.041 65.042 -0.001 RESID 454 (I): CB 36.464 36.464 37.590 -1.126 RESID 454 (I): H 8.043 8.043 8.330 -0.287 RESID 455 (A): N 121.174 121.174 123.046 -1.872 RESID 455 (A): C 178.806 178.806 179.744 -0.938 RESID 455 (A): CA 55.346 55.346 55.507 -0.161 RESID 455 (A): CB 16.890 16.890 18.087 -1.197 RESID 455 (A): H 8.265 8.265 8.409 -0.144 RESID 456 (V): N 116.661 116.661 118.790 -2.129 RESID 456 (V): C 177.489 177.489 178.142 -0.653 RESID 456 (V): CA 66.494 66.494 66.998 -0.504 RESID 456 (V): CB 30.226 30.226 31.295 -1.069 RESID 456 (V): H 8.211 8.211 8.014 0.197 RESID 457 (L): N 119.465 119.465 119.979 -0.514 RESID 457 (L): C 179.517 179.517 179.320 0.197 RESID 457 (L): CA 58.056 58.056 58.137 -0.081 RESID 457 (L): CB 40.414 40.414 41.544 -1.130 RESID 457 (L): H 8.150 8.150 7.481 0.669 RESID 458 (L): N 118.436 118.436 119.210 -0.774 RESID 458 (L): C 178.891 178.891 179.025 -0.134 RESID 458 (L): CA 57.395 57.395 57.977 -0.582 RESID 458 (L): CB 40.484 40.484 41.447 -0.963 RESID 458 (L): H 8.542 8.542 7.964 0.578 RESID 459 (A): N 122.337 122.337 121.740 0.597 RESID 459 (A): C 179.793 179.793 179.428 0.365 RESID 459 (A): CA 55.122 55.122 55.011 0.111 RESID 459 (A): CB 17.208 17.208 18.561 -1.353 RESID 459 (A): H 8.401 8.401 8.067 0.334 RESID 460 (L): N 117.961 117.961 120.608 -2.647 RESID 460 (L): C 179.262 179.262 178.658 0.604 RESID 460 (L): CA 57.673 57.673 58.000 -0.327 RESID 460 (L): CB 40.414 40.414 41.469 -1.055 RESID 460 (L): H 8.518 8.518 8.452 0.066 RESID 461 (R): N 119.534 119.534 119.602 -0.068 RESID 461 (R): C 178.625 178.625 178.449 0.176 RESID 461 (R): CA 57.818 57.818 59.115 -1.297 RESID 461 (R): CB 28.443 28.443 29.829 -1.386 RESID 461 (R): H 8.029 8.029 7.931 0.098 RESID 462 (F): N 118.777 118.777 119.966 -1.189 RESID 462 (F): C 177.127 177.127 176.649 0.478 RESID 462 (F): CA 60.624 60.624 61.006 -0.382 RESID 462 (F): CB 38.633 38.633 38.916 -0.283 RESID 462 (F): H 8.460 8.460 7.985 0.475 RESID 463 (C): N 116.386 116.386 116.942 -0.556 RESID 463 (C): C 175.980 175.980 176.653 -0.673 RESID 463 (C): CA 61.999 61.999 62.572 -0.573 RESID 463 (C): CB 26.966 26.966 28.840 -1.875 RESID 463 (C): H 8.278 8.278 8.618 -0.340 RESID 464 (G): N 107.774 107.774 109.115 -1.341 RESID 464 (G): C 174.990 174.990 175.386 -0.396 RESID 464 (G): CA 45.944 45.944 46.876 -0.932 RESID 464 (G): H 8.050 8.050 8.346 -0.296 RESID 465 (I): N 119.940 119.940 118.984 0.956 RESID 465 (I): C 176.458 176.458 175.552 0.906 RESID 465 (I): CA 62.423 62.423 61.383 1.040 RESID 465 (I): CB 37.409 37.409 38.352 -0.943 RESID 465 (I): H 7.745 7.745 7.848 -0.103 RESID 466 (Y): N 118.846 118.846 120.462 -1.616 RESID 466 (Y): C 176.150 176.150 175.878 0.272 RESID 466 (Y): CA 58.429 58.429 57.972 0.457 RESID 466 (Y): CB 37.917 37.917 38.995 -1.078 RESID 466 (Y): H 7.807 7.807 7.422 0.385 RESID 467 (G): N 107.987 107.987 106.871 1.116 RESID 467 (G): C 174.143 174.143 174.094 0.049 RESID 467 (G): CA 45.547 45.547 45.196 0.351 RESID 467 (G): H 7.887 7.887 7.443 0.444 RESID 468 (Y): N 119.878 119.878 120.593 -0.715 RESID 468 (Y): C 175.524 175.524 177.236 -1.712 RESID 468 (Y): CA 58.164 58.164 61.333 -3.169 RESID 468 (Y): CB 37.786 37.786 38.880 -1.093 RESID 468 (Y): H 7.867 7.867 8.177 -0.310 RESID 469 (R): N 121.174 121.174 119.358 1.816 RESID 469 (R): C 175.800 175.800 175.835 -0.035 RESID 469 (R): CA 55.334 55.334 57.787 -2.453 RESID 469 (R): CB 30.035 30.035 30.334 -0.299 RESID 469 (R): H 7.873 7.873 8.221 -0.348 RESID 470 (L): N 121.718 121.718 119.773 1.945 RESID 470 (L): C 176.618 176.618 176.446 0.172 RESID 470 (L): CA 54.858 54.858 54.447 0.411 RESID 470 (L): CB 41.331 41.331 42.389 -1.058 RESID 470 (L): H 7.940 7.940 8.001 -0.061 RESID 471 (R): N 120.624 120.624 120.855 -0.231 RESID 471 (R): CA 55.308 55.308 54.938 0.370 RESID 471 (R): CB 30.010 30.010 32.454 -2.444 RESID 471 (R): H 7.922 7.922 8.213 -0.291 RESID 472 (R): C 175.258 175.258 176.060 -0.802 RESID 472 (R): CA 55.704 55.704 56.901 -1.197 RESID 472 (R): CB 29.851 29.851 29.339 0.512 N HA C CA CB H RESID 434 (W): 1.079 ----- -0.179 -0.277 -1.444 -0.036 RESID 435 (D): -1.723 ----- -0.789 0.242 -0.884 -0.589 RESID 436 (T): -1.939 ----- -0.736 0.187 -0.685 -0.412 RESID 437 (E): -0.910 ----- -0.892 0.070 -0.895 -0.492 RESID 438 (S): -0.120 ----- -0.610 -1.040 -0.400 0.287 RESID 439 (V): 0.849 ----- 0.116 -0.514 -0.930 0.717 RESID 440 (L): -0.954 ----- 0.236 -0.286 -1.359 -0.217 RESID 441 (A): -1.771 ----- -0.588 0.304 -0.905 0.254 RESID 442 (M): -1.068 ----- -0.081 0.526 -0.173 0.240 RESID 443 (W): 0.869 ----- 0.591 1.136 0.855 0.563 RESID 444 (V): -3.283 ----- -0.491 1.032 -0.062 1.912 RESID 445 (L): -1.516 ----- -0.136 0.088 -0.695 0.864 RESID 446 (A): -2.112 ----- -0.653 -0.141 -1.268 0.639 RESID 447 (L): -2.523 ----- -0.417 -0.420 -1.541 -0.178 RESID 448 (I): -0.480 ----- -0.518 -0.312 -1.362 0.123 RESID 449 (V): -0.950 ----- 1.139 -0.062 -1.553 0.624 RESID 450 (I): 2.621 ----- -0.793 0.281 -1.021 1.112 RESID 451 (F): 0.454 ----- -0.679 -1.091 -0.258 0.885 RESID 452 (L): -1.250 ----- -1.248 -1.004 -0.273 0.759 RESID 453 (T): -0.793 ----- -0.845 0.352 -1.698 -0.048 RESID 454 (I): -1.250 ----- -0.616 -0.001 -1.126 -0.287 RESID 455 (A): -1.872 ----- -0.938 -0.161 -1.197 -0.144 RESID 456 (V): -2.129 ----- -0.653 -0.504 -1.069 0.197 RESID 457 (L): -0.514 ----- 0.197 -0.081 -1.130 0.669 RESID 458 (L): -0.774 ----- -0.134 -0.582 -0.963 0.578 RESID 459 (A): 0.597 ----- 0.365 0.111 -1.353 0.334 RESID 460 (L): -2.647 ----- 0.604 -0.327 -1.055 0.066 RESID 461 (R): -0.068 ----- 0.176 -1.297 -1.386 0.098 RESID 462 (F): -1.189 ----- 0.478 -0.382 -0.283 0.475 RESID 463 (C): -0.556 ----- -0.673 -0.573 -1.875 -0.340 RESID 464 (G): -1.341 ----- -0.396 -0.932 ----- -0.296 RESID 465 (I): 0.956 ----- 0.906 1.040 -0.943 -0.103 RESID 466 (Y): -1.616 ----- 0.272 0.457 -1.078 0.385 RESID 467 (G): 1.116 ----- 0.049 0.351 ----- 0.444 RESID 468 (Y): -0.715 ----- -1.712 -3.169 -1.093 -0.310 RESID 469 (R): 1.816 ----- -0.035 -2.453 -0.299 -0.348 RESID 470 (L): 1.945 ----- 0.172 0.411 -1.058 -0.061 RESID 471 (R): -0.231 ----- ----- 0.370 -2.444 -0.291 RESID 472 (R): ----- ----- -0.802 -1.197 0.512 ----- DATA CS_STAT_INFO N RMS: 1.482 ppm Count: 38 Average Difference: 0.631 +/- 1.359 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.672 ppm Count: 39 Average Difference: 0.238 +/- 0.636 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 40 Average Difference: 0.240 +/- 0.844 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 38 Average Difference: 0.943 +/- 0.634 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 38 Average Difference: -0.212 +/- 0.523 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 173.125 1.018 RESID 433 (S): CA 57.715 57.715 58.417 -0.702 RESID 433 (S): CB 63.602 63.602 63.577 0.025 RESID 434 (W): N 122.746 122.746 123.673 -0.927 RESID 434 (W): C 175.587 175.587 175.950 -0.363 RESID 434 (W): CA 56.604 56.604 56.597 0.007 RESID 434 (W): CB 29.269 29.269 31.085 -1.816 RESID 434 (W): H 8.283 8.283 8.133 0.150 RESID 435 (D): N 121.374 121.374 124.124 -2.750 RESID 435 (D): C 176.543 176.543 176.931 -0.388 RESID 435 (D): CA 53.562 53.562 52.809 0.754 RESID 435 (D): CB 40.854 40.854 41.755 -0.901 RESID 435 (D): H 8.219 8.219 8.719 -0.500 RESID 436 (T): N 116.111 116.111 121.864 -5.753 RESID 436 (T): C 175.651 175.651 175.967 -0.316 RESID 436 (T): CA 65.015 65.015 65.056 -0.041 RESID 436 (T): CB 68.416 68.416 69.124 -0.708 RESID 436 (T): H 8.251 8.251 8.740 -0.489 RESID 437 (E): N 121.374 121.374 121.474 -0.100 RESID 437 (E): C 177.988 177.988 178.497 -0.509 RESID 437 (E): CA 59.513 59.513 59.970 -0.457 RESID 437 (E): CB 28.370 28.370 29.592 -1.222 RESID 437 (E): H 8.897 8.897 8.856 0.041 RESID 438 (S): N 115.658 115.658 115.228 0.430 RESID 438 (S): C 175.832 175.832 176.709 -0.877 RESID 438 (S): CA 60.889 60.889 61.344 -0.455 RESID 438 (S): CB 62.491 62.491 62.414 0.076 RESID 438 (S): H 8.018 8.018 7.806 0.212 RESID 439 (V): N 122.608 122.608 123.562 -0.954 RESID 439 (V): C 177.743 177.743 177.850 -0.107 RESID 439 (V): CA 65.861 65.861 65.996 -0.135 RESID 439 (V): CB 30.698 30.698 31.413 -0.715 RESID 439 (V): H 7.908 7.908 7.209 0.699 RESID 440 (L): N 120.077 120.077 119.516 0.561 RESID 440 (L): C 178.466 178.466 178.579 -0.113 RESID 440 (L): CA 57.953 57.953 58.178 -0.226 RESID 440 (L): CB 40.378 40.378 41.495 -1.117 RESID 440 (L): H 8.171 8.171 8.172 -0.001 RESID 441 (A): N 119.465 119.465 121.142 -1.677 RESID 441 (A): C 178.986 178.986 179.349 -0.363 RESID 441 (A): CA 55.122 55.122 54.631 0.491 RESID 441 (A): CB 17.367 17.367 18.101 -0.734 RESID 441 (A): H 8.090 8.090 7.618 0.472 RESID 442 (M): N 116.111 116.111 116.811 -0.700 RESID 442 (M): C 178.073 178.073 177.761 0.312 RESID 442 (M): CA 58.217 58.217 59.199 -0.982 RESID 442 (M): CB 31.597 31.597 32.434 -0.838 RESID 442 (M): H 7.875 7.875 7.471 0.404 RESID 443 (W): N 119.802 119.802 118.159 1.643 RESID 443 (W): C 178.445 178.445 177.763 0.682 RESID 443 (W): CA 60.624 60.624 59.074 1.550 RESID 443 (W): CB 28.899 28.899 28.232 0.667 RESID 443 (W): H 8.196 8.196 7.367 0.829 RESID 444 (V): N 118.509 118.509 121.793 -3.284 RESID 444 (V): C 177.563 177.563 178.046 -0.483 RESID 444 (V): CA 66.866 66.866 65.976 0.890 RESID 444 (V): CB 30.221 30.221 30.404 -0.182 RESID 444 (V): H 8.353 8.353 6.455 1.898 RESID 445 (L): N 119.328 119.328 120.818 -1.490 RESID 445 (L): C 178.168 178.168 178.249 -0.081 RESID 445 (L): CA 57.979 57.979 57.829 0.150 RESID 445 (L): CB 40.431 40.431 41.163 -0.732 RESID 445 (L): H 8.233 8.233 7.373 0.860 RESID 446 (A): N 120.009 120.009 121.836 -1.827 RESID 446 (A): C 179.071 179.071 179.831 -0.760 RESID 446 (A): CA 55.096 55.096 55.151 -0.055 RESID 446 (A): CB 16.996 16.996 18.189 -1.193 RESID 446 (A): H 8.402 8.402 7.775 0.627 RESID 447 (L): N 117.136 117.136 119.430 -2.294 RESID 447 (L): C 178.678 178.678 179.244 -0.566 RESID 447 (L): CA 57.767 57.767 57.763 0.004 RESID 447 (L): CB 40.378 40.378 41.934 -1.556 RESID 447 (L): H 8.244 8.244 8.025 0.219 RESID 448 (I): N 119.121 119.121 119.301 -0.180 RESID 448 (I): C 177.574 177.574 178.380 -0.806 RESID 448 (I): CA 65.702 65.702 64.227 1.475 RESID 448 (I): CB 36.464 36.464 36.824 -0.360 RESID 448 (I): H 8.286 8.286 7.848 0.438 RESID 449 (V): N 119.052 119.052 117.767 1.285 RESID 449 (V): C 179.135 179.135 177.850 1.285 RESID 449 (V): CA 67.051 67.051 66.380 0.671 RESID 449 (V): CB 30.175 30.175 31.470 -1.294 RESID 449 (V): H 8.327 8.327 7.725 0.602 RESID 450 (I): N 123.014 123.014 121.082 1.932 RESID 450 (I): C 177.074 177.074 177.472 -0.398 RESID 450 (I): CA 65.594 65.594 64.977 0.617 RESID 450 (I): CB 36.594 36.594 37.784 -1.190 RESID 450 (I): H 8.670 8.670 7.456 1.214 RESID 451 (F): N 119.392 119.392 118.822 0.570 RESID 451 (F): C 177.297 177.297 177.919 -0.622 RESID 451 (F): CA 61.389 61.389 62.605 -1.216 RESID 451 (F): CB 37.970 37.970 38.328 -0.358 RESID 451 (F): H 8.651 8.651 7.523 1.128 RESID 452 (L): N 118.367 118.367 119.730 -1.363 RESID 452 (L): C 177.967 177.967 179.001 -1.034 RESID 452 (L): CA 57.606 57.606 58.222 -0.616 RESID 452 (L): CB 40.924 40.924 41.436 -0.512 RESID 452 (L): H 8.731 8.731 7.833 0.898 RESID 453 (T): N 116.173 116.173 116.427 -0.254 RESID 453 (T): C 176.220 176.220 176.709 -0.489 RESID 453 (T): CA 67.919 67.919 67.255 0.664 RESID 453 (T): CB 67.006 67.006 68.519 -1.513 RESID 453 (T): H 8.104 8.104 8.191 -0.087 RESID 454 (I): N 120.077 120.077 121.219 -1.142 RESID 454 (I): C 176.915 176.915 177.469 -0.554 RESID 454 (I): CA 65.041 65.041 65.260 -0.219 RESID 454 (I): CB 36.464 36.464 37.608 -1.144 RESID 454 (I): H 8.043 8.043 8.284 -0.241 RESID 455 (A): N 121.174 121.174 122.749 -1.575 RESID 455 (A): C 178.806 178.806 179.586 -0.780 RESID 455 (A): CA 55.346 55.346 55.487 -0.141 RESID 455 (A): CB 16.890 16.890 18.048 -1.158 RESID 455 (A): H 8.265 8.265 8.478 -0.213 RESID 456 (V): N 116.661 116.661 119.034 -2.373 RESID 456 (V): C 177.489 177.489 177.999 -0.510 RESID 456 (V): CA 66.494 66.494 66.805 -0.311 RESID 456 (V): CB 30.226 30.226 31.794 -1.568 RESID 456 (V): H 8.211 8.211 7.778 0.433 RESID 457 (L): N 119.465 119.465 119.948 -0.483 RESID 457 (L): C 179.517 179.517 179.152 0.365 RESID 457 (L): CA 58.056 58.056 58.019 0.037 RESID 457 (L): CB 40.414 40.414 41.566 -1.152 RESID 457 (L): H 8.150 8.150 7.471 0.679 RESID 458 (L): N 118.436 118.436 119.256 -0.820 RESID 458 (L): C 178.891 178.891 179.068 -0.177 RESID 458 (L): CA 57.395 57.395 58.002 -0.607 RESID 458 (L): CB 40.484 40.484 41.462 -0.978 RESID 458 (L): H 8.542 8.542 8.031 0.511 RESID 459 (A): N 122.337 122.337 121.765 0.572 RESID 459 (A): C 179.793 179.793 179.469 0.324 RESID 459 (A): CA 55.122 55.122 55.073 0.049 RESID 459 (A): CB 17.208 17.208 18.604 -1.396 RESID 459 (A): H 8.401 8.401 8.147 0.254 RESID 460 (L): N 117.961 117.961 120.590 -2.629 RESID 460 (L): C 179.262 179.262 178.732 0.530 RESID 460 (L): CA 57.673 57.673 58.046 -0.373 RESID 460 (L): CB 40.414 40.414 41.531 -1.117 RESID 460 (L): H 8.518 8.518 8.476 0.042 RESID 461 (R): N 119.534 119.534 119.559 -0.025 RESID 461 (R): C 178.625 178.625 178.492 0.133 RESID 461 (R): CA 57.818 57.818 59.084 -1.266 RESID 461 (R): CB 28.443 28.443 29.846 -1.403 RESID 461 (R): H 8.029 8.029 7.923 0.106 RESID 462 (F): N 118.777 118.777 121.138 -2.361 RESID 462 (F): C 177.127 177.127 177.617 -0.490 RESID 462 (F): CA 60.624 60.624 61.308 -0.684 RESID 462 (F): CB 38.633 38.633 39.106 -0.473 RESID 462 (F): H 8.460 8.460 8.051 0.409 RESID 463 (C): N 116.386 116.386 117.448 -1.062 RESID 463 (C): C 175.980 175.980 177.142 -1.162 RESID 463 (C): CA 61.999 61.999 62.891 -0.892 RESID 463 (C): CB 26.966 26.966 28.373 -1.407 RESID 463 (C): H 8.278 8.278 8.615 -0.337 RESID 464 (G): N 107.774 107.774 109.497 -1.723 RESID 464 (G): C 174.990 174.990 176.451 -1.461 RESID 464 (G): CA 45.944 45.944 47.101 -1.157 RESID 464 (G): H 8.050 8.050 8.388 -0.338 RESID 465 (I): N 119.940 119.940 121.246 -1.306 RESID 465 (I): C 176.458 176.458 175.409 1.049 RESID 465 (I): CA 62.423 62.423 61.745 0.678 RESID 465 (I): CB 37.409 37.409 36.904 0.505 RESID 465 (I): H 7.745 7.745 7.839 -0.094 RESID 466 (Y): N 118.846 118.846 117.602 1.244 RESID 466 (Y): C 176.150 176.150 176.126 0.024 RESID 466 (Y): CA 58.429 58.429 57.773 0.656 RESID 466 (Y): CB 37.917 37.917 39.099 -1.182 RESID 466 (Y): H 7.807 7.807 7.453 0.354 RESID 467 (G): N 107.987 107.987 107.574 0.413 RESID 467 (G): C 174.143 174.143 174.189 -0.046 RESID 467 (G): CA 45.547 45.547 45.408 0.139 RESID 467 (G): H 7.887 7.887 7.764 0.123 RESID 468 (Y): N 119.878 119.878 122.029 -2.151 RESID 468 (Y): C 175.524 175.524 174.696 0.828 RESID 468 (Y): CA 58.164 58.164 59.100 -0.936 RESID 468 (Y): CB 37.786 37.786 39.168 -1.382 RESID 468 (Y): H 7.867 7.867 7.763 0.104 RESID 469 (R): N 121.174 121.174 125.797 -4.623 RESID 469 (R): C 175.800 175.800 174.570 1.230 RESID 469 (R): CA 55.334 55.334 54.227 1.107 RESID 469 (R): CB 30.035 30.035 33.471 -3.436 RESID 469 (R): H 7.873 7.873 7.895 -0.022 RESID 470 (L): N 121.718 121.718 122.250 -0.532 RESID 470 (L): C 176.618 176.618 177.184 -0.566 RESID 470 (L): CA 54.858 54.858 54.513 0.345 RESID 470 (L): CB 41.331 41.331 42.623 -1.292 RESID 470 (L): H 7.940 7.940 8.227 -0.287 RESID 471 (R): N 120.624 120.624 122.838 -2.214 RESID 471 (R): CA 55.308 55.308 55.445 -0.137 RESID 471 (R): CB 30.010 30.010 31.867 -1.857 RESID 471 (R): H 7.922 7.922 8.351 -0.429 RESID 472 (R): C 175.258 175.258 176.538 -1.280 RESID 472 (R): CA 55.704 55.704 55.864 -0.161 RESID 472 (R): CB 29.851 29.851 31.070 -1.219 N HA C CA CB H RESID 434 (W): -0.927 ----- -0.363 0.007 -1.816 0.150 RESID 435 (D): -2.750 ----- -0.388 0.754 -0.901 -0.500 RESID 436 (T): -5.753 ----- -0.316 -0.041 -0.708 -0.489 RESID 437 (E): -0.100 ----- -0.509 -0.457 -1.222 0.041 RESID 438 (S): 0.430 ----- -0.877 -0.455 0.076 0.212 RESID 439 (V): -0.954 ----- -0.107 -0.135 -0.715 0.699 RESID 440 (L): 0.561 ----- -0.113 -0.226 -1.117 -0.001 RESID 441 (A): -1.677 ----- -0.363 0.491 -0.734 0.472 RESID 442 (M): -0.700 ----- 0.312 -0.982 -0.838 0.404 RESID 443 (W): 1.643 ----- 0.682 1.550 0.667 0.829 RESID 444 (V): -3.284 ----- -0.483 0.890 -0.182 1.898 RESID 445 (L): -1.490 ----- -0.081 0.150 -0.732 0.860 RESID 446 (A): -1.827 ----- -0.760 -0.055 -1.193 0.627 RESID 447 (L): -2.294 ----- -0.566 0.004 -1.556 0.219 RESID 448 (I): -0.180 ----- -0.806 1.475 -0.360 0.438 RESID 449 (V): 1.285 ----- 1.285 0.671 -1.294 0.602 RESID 450 (I): 1.932 ----- -0.398 0.617 -1.190 1.214 RESID 451 (F): 0.570 ----- -0.622 -1.216 -0.358 1.128 RESID 452 (L): -1.363 ----- -1.034 -0.616 -0.512 0.898 RESID 453 (T): -0.254 ----- -0.489 0.664 -1.513 -0.087 RESID 454 (I): -1.142 ----- -0.554 -0.219 -1.144 -0.241 RESID 455 (A): -1.575 ----- -0.780 -0.141 -1.158 -0.213 RESID 456 (V): -2.373 ----- -0.510 -0.311 -1.568 0.433 RESID 457 (L): -0.483 ----- 0.365 0.037 -1.152 0.679 RESID 458 (L): -0.820 ----- -0.177 -0.607 -0.978 0.511 RESID 459 (A): 0.572 ----- 0.324 0.049 -1.396 0.254 RESID 460 (L): -2.629 ----- 0.530 -0.373 -1.117 0.042 RESID 461 (R): -0.025 ----- 0.133 -1.266 -1.403 0.106 RESID 462 (F): -2.361 ----- -0.490 -0.684 -0.473 0.409 RESID 463 (C): -1.062 ----- -1.162 -0.892 -1.407 -0.337 RESID 464 (G): -1.723 ----- -1.461 -1.157 ----- -0.338 RESID 465 (I): -1.306 ----- 1.049 0.678 0.505 -0.094 RESID 466 (Y): 1.244 ----- 0.024 0.656 -1.182 0.354 RESID 467 (G): 0.413 ----- -0.046 0.139 ----- 0.123 RESID 468 (Y): -2.151 ----- 0.828 -0.936 -1.382 0.104 RESID 469 (R): -4.623 ----- 1.230 1.107 -3.436 -0.022 RESID 470 (L): -0.532 ----- -0.566 0.345 -1.292 -0.287 RESID 471 (R): -2.214 ----- ----- -0.137 -1.857 -0.429 RESID 472 (R): ----- ----- -1.280 -0.161 -1.219 ----- DATA CS_STAT_INFO N RMS: 1.920 ppm Count: 38 Average Difference: 1.051 +/- 1.628 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.701 ppm Count: 39 Average Difference: 0.193 +/- 0.683 ppm DATA CS_STAT_INFO CA RMS: 0.695 ppm Count: 40 Average Difference: 0.037 +/- 0.703 ppm DATA CS_STAT_INFO CB RMS: 1.220 ppm Count: 38 Average Difference: 0.996 +/- 0.715 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 38 Average Difference: -0.281 +/- 0.518 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 173.943 0.200 RESID 433 (S): CA 57.715 57.715 59.955 -2.240 RESID 433 (S): CB 63.602 63.602 63.368 0.234 RESID 434 (W): N 122.746 122.746 120.257 2.489 RESID 434 (W): C 175.587 175.587 175.130 0.457 RESID 434 (W): CA 56.604 56.604 56.471 0.133 RESID 434 (W): CB 29.269 29.269 30.813 -1.544 RESID 434 (W): H 8.283 8.283 7.580 0.703 RESID 435 (D): N 121.374 121.374 122.617 -1.243 RESID 435 (D): C 176.543 176.543 177.092 -0.549 RESID 435 (D): CA 53.562 53.562 52.632 0.930 RESID 435 (D): CB 40.854 40.854 42.020 -1.166 RESID 435 (D): H 8.219 8.219 8.764 -0.545 RESID 436 (T): N 116.111 116.111 119.513 -3.402 RESID 436 (T): C 175.651 175.651 176.320 -0.669 RESID 436 (T): CA 65.015 65.015 64.127 0.888 RESID 436 (T): CB 68.416 68.416 68.658 -0.242 RESID 436 (T): H 8.251 8.251 8.743 -0.492 RESID 437 (E): N 121.374 121.374 121.338 0.036 RESID 437 (E): C 177.988 177.988 178.732 -0.744 RESID 437 (E): CA 59.513 59.513 59.325 0.188 RESID 437 (E): CB 28.370 28.370 29.356 -0.986 RESID 437 (E): H 8.897 8.897 8.871 0.026 RESID 438 (S): N 115.658 115.658 115.234 0.424 RESID 438 (S): C 175.832 175.832 176.367 -0.535 RESID 438 (S): CA 60.889 60.889 61.622 -0.733 RESID 438 (S): CB 62.491 62.491 62.536 -0.045 RESID 438 (S): H 8.018 8.018 7.877 0.141 RESID 439 (V): N 122.608 122.608 123.068 -0.460 RESID 439 (V): C 177.743 177.743 178.012 -0.269 RESID 439 (V): CA 65.861 65.861 65.959 -0.098 RESID 439 (V): CB 30.698 30.698 31.405 -0.708 RESID 439 (V): H 7.908 7.908 7.165 0.743 RESID 440 (L): N 120.077 120.077 119.868 0.209 RESID 440 (L): C 178.466 178.466 178.816 -0.350 RESID 440 (L): CA 57.953 57.953 57.971 -0.018 RESID 440 (L): CB 40.378 40.378 40.740 -0.362 RESID 440 (L): H 8.171 8.171 7.778 0.393 RESID 441 (A): N 119.465 119.465 121.265 -1.800 RESID 441 (A): C 178.986 178.986 179.516 -0.530 RESID 441 (A): CA 55.122 55.122 54.658 0.464 RESID 441 (A): CB 17.367 17.367 18.155 -0.788 RESID 441 (A): H 8.090 8.090 7.489 0.601 RESID 442 (M): N 116.111 116.111 116.768 -0.657 RESID 442 (M): C 178.073 178.073 177.760 0.313 RESID 442 (M): CA 58.217 58.217 59.223 -1.006 RESID 442 (M): CB 31.597 31.597 32.447 -0.850 RESID 442 (M): H 7.875 7.875 7.487 0.388 RESID 443 (W): N 119.802 119.802 118.135 1.667 RESID 443 (W): C 178.445 178.445 177.708 0.737 RESID 443 (W): CA 60.624 60.624 59.108 1.516 RESID 443 (W): CB 28.899 28.899 28.210 0.689 RESID 443 (W): H 8.196 8.196 7.358 0.838 RESID 444 (V): N 118.509 118.509 121.894 -3.385 RESID 444 (V): C 177.563 177.563 178.087 -0.524 RESID 444 (V): CA 66.866 66.866 66.167 0.699 RESID 444 (V): CB 30.221 30.221 30.575 -0.354 RESID 444 (V): H 8.353 8.353 6.493 1.860 RESID 445 (L): N 119.328 119.328 119.633 -0.305 RESID 445 (L): C 178.168 178.168 178.809 -0.641 RESID 445 (L): CA 57.979 57.979 58.157 -0.178 RESID 445 (L): CB 40.431 40.431 41.064 -0.633 RESID 445 (L): H 8.233 8.233 7.361 0.872 RESID 446 (A): N 120.009 120.009 122.478 -2.469 RESID 446 (A): C 179.071 179.071 179.741 -0.670 RESID 446 (A): CA 55.096 55.096 55.220 -0.124 RESID 446 (A): CB 16.996 16.996 18.316 -1.320 RESID 446 (A): H 8.402 8.402 7.801 0.601 RESID 447 (L): N 117.136 117.136 119.747 -2.611 RESID 447 (L): C 178.678 178.678 179.078 -0.400 RESID 447 (L): CA 57.767 57.767 58.260 -0.493 RESID 447 (L): CB 40.378 40.378 41.929 -1.551 RESID 447 (L): H 8.244 8.244 8.438 -0.194 RESID 448 (I): N 119.121 119.121 119.939 -0.818 RESID 448 (I): C 177.574 177.574 178.144 -0.570 RESID 448 (I): CA 65.702 65.702 65.829 -0.127 RESID 448 (I): CB 36.464 36.464 37.720 -1.256 RESID 448 (I): H 8.286 8.286 8.161 0.125 RESID 449 (V): N 119.052 119.052 120.012 -0.960 RESID 449 (V): C 179.135 179.135 177.996 1.139 RESID 449 (V): CA 67.051 67.051 66.831 0.220 RESID 449 (V): CB 30.175 30.175 31.253 -1.078 RESID 449 (V): H 8.327 8.327 7.833 0.494 RESID 450 (I): N 123.014 123.014 120.634 2.380 RESID 450 (I): C 177.074 177.074 177.760 -0.686 RESID 450 (I): CA 65.594 65.594 65.512 0.082 RESID 450 (I): CB 36.594 36.594 37.577 -0.983 RESID 450 (I): H 8.670 8.670 7.770 0.900 RESID 451 (F): N 119.392 119.392 118.789 0.603 RESID 451 (F): C 177.297 177.297 178.050 -0.753 RESID 451 (F): CA 61.389 61.389 62.536 -1.147 RESID 451 (F): CB 37.970 37.970 38.257 -0.287 RESID 451 (F): H 8.651 8.651 7.815 0.836 RESID 452 (L): N 118.367 118.367 119.648 -1.281 RESID 452 (L): C 177.967 177.967 179.105 -1.138 RESID 452 (L): CA 57.606 57.606 58.248 -0.643 RESID 452 (L): CB 40.924 40.924 41.428 -0.504 RESID 452 (L): H 8.731 8.731 8.206 0.525 RESID 453 (T): N 116.173 116.173 116.532 -0.359 RESID 453 (T): C 176.220 176.220 176.848 -0.628 RESID 453 (T): CA 67.919 67.919 66.789 1.130 RESID 453 (T): CB 67.006 67.006 68.415 -1.409 RESID 453 (T): H 8.104 8.104 8.219 -0.115 RESID 454 (I): N 120.077 120.077 121.082 -1.005 RESID 454 (I): C 176.915 176.915 177.472 -0.557 RESID 454 (I): CA 65.041 65.041 65.226 -0.185 RESID 454 (I): CB 36.464 36.464 37.562 -1.097 RESID 454 (I): H 8.043 8.043 8.421 -0.378 RESID 455 (A): N 121.174 121.174 123.176 -2.002 RESID 455 (A): C 178.806 178.806 179.666 -0.860 RESID 455 (A): CA 55.346 55.346 55.556 -0.210 RESID 455 (A): CB 16.890 16.890 18.110 -1.220 RESID 455 (A): H 8.265 8.265 8.421 -0.156 RESID 456 (V): N 116.661 116.661 119.137 -2.476 RESID 456 (V): C 177.489 177.489 177.993 -0.504 RESID 456 (V): CA 66.494 66.494 66.218 0.276 RESID 456 (V): CB 30.226 30.226 31.410 -1.184 RESID 456 (V): H 8.211 8.211 7.859 0.352 RESID 457 (L): N 119.465 119.465 119.867 -0.402 RESID 457 (L): C 179.517 179.517 179.158 0.359 RESID 457 (L): CA 58.056 58.056 58.188 -0.132 RESID 457 (L): CB 40.414 40.414 41.504 -1.090 RESID 457 (L): H 8.150 8.150 7.479 0.671 RESID 458 (L): N 118.436 118.436 119.172 -0.736 RESID 458 (L): C 178.891 178.891 179.034 -0.143 RESID 458 (L): CA 57.395 57.395 57.977 -0.582 RESID 458 (L): CB 40.484 40.484 41.456 -0.972 RESID 458 (L): H 8.542 8.542 7.953 0.589 RESID 459 (A): N 122.337 122.337 121.605 0.732 RESID 459 (A): C 179.793 179.793 179.451 0.342 RESID 459 (A): CA 55.122 55.122 55.025 0.097 RESID 459 (A): CB 17.208 17.208 18.617 -1.409 RESID 459 (A): H 8.401 8.401 7.985 0.416 RESID 460 (L): N 117.961 117.961 120.589 -2.628 RESID 460 (L): C 179.262 179.262 178.636 0.626 RESID 460 (L): CA 57.673 57.673 57.998 -0.325 RESID 460 (L): CB 40.414 40.414 41.520 -1.107 RESID 460 (L): H 8.518 8.518 8.477 0.041 RESID 461 (R): N 119.534 119.534 119.325 0.209 RESID 461 (R): C 178.625 178.625 178.232 0.393 RESID 461 (R): CA 57.818 57.818 59.350 -1.532 RESID 461 (R): CB 28.443 28.443 29.732 -1.289 RESID 461 (R): H 8.029 8.029 8.016 0.013 RESID 462 (F): N 118.777 118.777 120.942 -2.165 RESID 462 (F): C 177.127 177.127 176.960 0.167 RESID 462 (F): CA 60.624 60.624 61.245 -0.621 RESID 462 (F): CB 38.633 38.633 38.935 -0.302 RESID 462 (F): H 8.460 8.460 7.830 0.630 RESID 463 (C): N 116.386 116.386 116.395 -0.009 RESID 463 (C): C 175.980 175.980 176.378 -0.398 RESID 463 (C): CA 61.999 61.999 62.405 -0.406 RESID 463 (C): CB 26.966 26.966 27.466 -0.500 RESID 463 (C): H 8.278 8.278 8.267 0.011 RESID 464 (G): N 107.774 107.774 108.608 -0.834 RESID 464 (G): C 174.990 174.990 175.359 -0.369 RESID 464 (G): CA 45.944 45.944 46.518 -0.574 RESID 464 (G): H 8.050 8.050 8.000 0.050 RESID 465 (I): N 119.940 119.940 118.569 1.371 RESID 465 (I): C 176.458 176.458 175.488 0.970 RESID 465 (I): CA 62.423 62.423 61.404 1.018 RESID 465 (I): CB 37.409 37.409 38.377 -0.968 RESID 465 (I): H 7.745 7.745 7.710 0.035 RESID 466 (Y): N 118.846 118.846 119.925 -1.079 RESID 466 (Y): C 176.150 176.150 175.874 0.276 RESID 466 (Y): CA 58.429 58.429 57.554 0.875 RESID 466 (Y): CB 37.917 37.917 38.937 -1.020 RESID 466 (Y): H 7.807 7.807 6.946 0.861 RESID 467 (G): N 107.987 107.987 107.208 0.779 RESID 467 (G): C 174.143 174.143 174.318 -0.175 RESID 467 (G): CA 45.547 45.547 45.366 0.181 RESID 467 (G): H 7.887 7.887 7.463 0.424 RESID 468 (Y): N 119.878 119.878 118.098 1.780 RESID 468 (Y): C 175.524 175.524 175.636 -0.112 RESID 468 (Y): CA 58.164 58.164 61.040 -2.876 RESID 468 (Y): CB 37.786 37.786 37.074 0.712 RESID 468 (Y): H 7.867 7.867 8.188 -0.321 RESID 469 (R): N 121.174 121.174 122.234 -1.060 RESID 469 (R): C 175.800 175.800 175.033 0.767 RESID 469 (R): CA 55.334 55.334 55.492 -0.158 RESID 469 (R): CB 30.035 30.035 31.661 -1.626 RESID 469 (R): H 7.873 7.873 8.420 -0.547 RESID 470 (L): N 121.718 121.718 127.198 -5.480 RESID 470 (L): C 176.618 176.618 177.456 -0.838 RESID 470 (L): CA 54.858 54.858 53.882 0.976 RESID 470 (L): CB 41.331 41.331 43.190 -1.859 RESID 470 (L): H 7.940 7.940 8.613 -0.673 RESID 471 (R): N 120.624 120.624 123.241 -2.617 RESID 471 (R): CA 55.308 55.308 57.299 -1.991 RESID 471 (R): CB 30.010 30.010 30.336 -0.326 RESID 471 (R): H 7.922 7.922 8.493 -0.571 RESID 472 (R): C 175.258 175.258 175.865 -0.607 RESID 472 (R): CA 55.704 55.704 55.864 -0.160 RESID 472 (R): CB 29.851 29.851 30.660 -0.809 N HA C CA CB H RESID 434 (W): 2.489 ----- 0.457 0.133 -1.544 0.703 RESID 435 (D): -1.243 ----- -0.549 0.930 -1.166 -0.545 RESID 436 (T): -3.402 ----- -0.669 0.888 -0.242 -0.492 RESID 437 (E): 0.036 ----- -0.744 0.188 -0.986 0.026 RESID 438 (S): 0.424 ----- -0.535 -0.733 -0.045 0.141 RESID 439 (V): -0.460 ----- -0.269 -0.098 -0.708 0.743 RESID 440 (L): 0.209 ----- -0.350 -0.018 -0.362 0.393 RESID 441 (A): -1.800 ----- -0.530 0.464 -0.788 0.601 RESID 442 (M): -0.657 ----- 0.313 -1.006 -0.850 0.388 RESID 443 (W): 1.667 ----- 0.737 1.516 0.689 0.838 RESID 444 (V): -3.385 ----- -0.524 0.699 -0.354 1.860 RESID 445 (L): -0.305 ----- -0.641 -0.178 -0.633 0.872 RESID 446 (A): -2.469 ----- -0.670 -0.124 -1.320 0.601 RESID 447 (L): -2.611 ----- -0.400 -0.493 -1.551 -0.194 RESID 448 (I): -0.818 ----- -0.570 -0.127 -1.256 0.125 RESID 449 (V): -0.960 ----- 1.139 0.220 -1.078 0.494 RESID 450 (I): 2.380 ----- -0.686 0.082 -0.983 0.900 RESID 451 (F): 0.603 ----- -0.753 -1.147 -0.287 0.836 RESID 452 (L): -1.281 ----- -1.138 -0.643 -0.504 0.525 RESID 453 (T): -0.359 ----- -0.628 1.130 -1.409 -0.115 RESID 454 (I): -1.005 ----- -0.557 -0.185 -1.097 -0.378 RESID 455 (A): -2.002 ----- -0.860 -0.210 -1.220 -0.156 RESID 456 (V): -2.476 ----- -0.504 0.276 -1.184 0.352 RESID 457 (L): -0.402 ----- 0.359 -0.132 -1.090 0.671 RESID 458 (L): -0.736 ----- -0.143 -0.582 -0.972 0.589 RESID 459 (A): 0.732 ----- 0.342 0.097 -1.409 0.416 RESID 460 (L): -2.628 ----- 0.626 -0.325 -1.107 0.041 RESID 461 (R): 0.209 ----- 0.393 -1.532 -1.289 0.013 RESID 462 (F): -2.165 ----- 0.167 -0.621 -0.302 0.630 RESID 463 (C): -0.009 ----- -0.398 -0.406 -0.500 0.011 RESID 464 (G): -0.834 ----- -0.369 -0.574 ----- 0.050 RESID 465 (I): 1.371 ----- 0.970 1.018 -0.968 0.035 RESID 466 (Y): -1.079 ----- 0.276 0.875 -1.020 0.861 RESID 467 (G): 0.779 ----- -0.175 0.181 ----- 0.424 RESID 468 (Y): 1.780 ----- -0.112 -2.876 0.712 -0.321 RESID 469 (R): -1.060 ----- 0.767 -0.158 -1.626 -0.547 RESID 470 (L): -5.480 ----- -0.838 0.976 -1.859 -0.673 RESID 471 (R): -2.617 ----- ----- -1.991 -0.326 -0.571 RESID 472 (R): ----- ----- -0.607 -0.160 -0.809 ----- DATA CS_STAT_INFO N RMS: 1.847 ppm Count: 38 Average Difference: 0.778 +/- 1.697 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.594 ppm Count: 39 Average Difference: 0.192 +/- 0.569 ppm DATA CS_STAT_INFO CA RMS: 0.916 ppm Count: 40 Average Difference: 0.172 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 38 Average Difference: 0.821 +/- 0.596 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 38 Average Difference: -0.267 +/- 0.538 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 174.339 -0.196 RESID 433 (S): CA 57.715 57.715 59.866 -2.151 RESID 433 (S): CB 63.602 63.602 63.251 0.351 RESID 434 (W): N 122.746 122.746 121.491 1.255 RESID 434 (W): C 175.587 175.587 175.231 0.356 RESID 434 (W): CA 56.604 56.604 56.405 0.199 RESID 434 (W): CB 29.269 29.269 30.732 -1.463 RESID 434 (W): H 8.283 8.283 7.571 0.712 RESID 435 (D): N 121.374 121.374 122.653 -1.279 RESID 435 (D): C 176.543 176.543 177.203 -0.660 RESID 435 (D): CA 53.562 53.562 53.207 0.355 RESID 435 (D): CB 40.854 40.854 41.634 -0.780 RESID 435 (D): H 8.219 8.219 8.813 -0.594 RESID 436 (T): N 116.111 116.111 117.629 -1.518 RESID 436 (T): C 175.651 175.651 176.301 -0.650 RESID 436 (T): CA 65.015 65.015 64.430 0.585 RESID 436 (T): CB 68.416 68.416 69.107 -0.691 RESID 436 (T): H 8.251 8.251 8.612 -0.361 RESID 437 (E): N 121.374 121.374 121.820 -0.446 RESID 437 (E): C 177.988 177.988 178.435 -0.447 RESID 437 (E): CA 59.513 59.513 59.544 -0.031 RESID 437 (E): CB 28.370 28.370 29.593 -1.223 RESID 437 (E): H 8.897 8.897 9.384 -0.487 RESID 438 (S): N 115.658 115.658 115.311 0.347 RESID 438 (S): C 175.832 175.832 176.821 -0.989 RESID 438 (S): CA 60.889 60.889 61.326 -0.437 RESID 438 (S): CB 62.491 62.491 62.660 -0.169 RESID 438 (S): H 8.018 8.018 7.805 0.213 RESID 439 (V): N 122.608 122.608 121.792 0.816 RESID 439 (V): C 177.743 177.743 178.114 -0.371 RESID 439 (V): CA 65.861 65.861 66.609 -0.748 RESID 439 (V): CB 30.698 30.698 31.462 -0.764 RESID 439 (V): H 7.908 7.908 7.341 0.567 RESID 440 (L): N 120.077 120.077 119.772 0.305 RESID 440 (L): C 178.466 178.466 178.637 -0.171 RESID 440 (L): CA 57.953 57.953 58.147 -0.194 RESID 440 (L): CB 40.378 40.378 41.463 -1.085 RESID 440 (L): H 8.171 8.171 8.234 -0.063 RESID 441 (A): N 119.465 119.465 121.308 -1.843 RESID 441 (A): C 178.986 178.986 179.419 -0.433 RESID 441 (A): CA 55.122 55.122 54.718 0.404 RESID 441 (A): CB 17.367 17.367 18.118 -0.751 RESID 441 (A): H 8.090 8.090 7.691 0.399 RESID 442 (M): N 116.111 116.111 117.290 -1.179 RESID 442 (M): C 178.073 178.073 178.107 -0.034 RESID 442 (M): CA 58.217 58.217 59.203 -0.986 RESID 442 (M): CB 31.597 31.597 32.577 -0.980 RESID 442 (M): H 7.875 7.875 7.560 0.315 RESID 443 (W): N 119.802 119.802 118.295 1.507 RESID 443 (W): C 178.445 178.445 177.711 0.734 RESID 443 (W): CA 60.624 60.624 59.410 1.214 RESID 443 (W): CB 28.899 28.899 28.327 0.572 RESID 443 (W): H 8.196 8.196 7.559 0.637 RESID 444 (V): N 118.509 118.509 121.992 -3.483 RESID 444 (V): C 177.563 177.563 177.981 -0.418 RESID 444 (V): CA 66.866 66.866 65.724 1.142 RESID 444 (V): CB 30.221 30.221 30.900 -0.679 RESID 444 (V): H 8.353 8.353 6.381 1.972 RESID 445 (L): N 119.328 119.328 120.323 -0.995 RESID 445 (L): C 178.168 178.168 178.196 -0.028 RESID 445 (L): CA 57.979 57.979 57.753 0.226 RESID 445 (L): CB 40.431 40.431 41.267 -0.836 RESID 445 (L): H 8.233 8.233 7.420 0.813 RESID 446 (A): N 120.009 120.009 122.241 -2.232 RESID 446 (A): C 179.071 179.071 179.959 -0.888 RESID 446 (A): CA 55.096 55.096 55.224 -0.128 RESID 446 (A): CB 16.996 16.996 18.260 -1.264 RESID 446 (A): H 8.402 8.402 7.803 0.599 RESID 447 (L): N 117.136 117.136 119.194 -2.058 RESID 447 (L): C 178.678 178.678 179.307 -0.629 RESID 447 (L): CA 57.767 57.767 58.178 -0.411 RESID 447 (L): CB 40.378 40.378 41.489 -1.111 RESID 447 (L): H 8.244 8.244 8.340 -0.096 RESID 448 (I): N 119.121 119.121 119.361 -0.240 RESID 448 (I): C 177.574 177.574 178.136 -0.562 RESID 448 (I): CA 65.702 65.702 65.775 -0.073 RESID 448 (I): CB 36.464 36.464 37.896 -1.432 RESID 448 (I): H 8.286 8.286 8.106 0.180 RESID 449 (V): N 119.052 119.052 118.143 0.909 RESID 449 (V): C 179.135 179.135 177.672 1.463 RESID 449 (V): CA 67.051 67.051 66.032 1.019 RESID 449 (V): CB 30.175 30.175 30.884 -0.709 RESID 449 (V): H 8.327 8.327 7.786 0.541 RESID 450 (I): N 123.014 123.014 121.413 1.601 RESID 450 (I): C 177.074 177.074 178.016 -0.942 RESID 450 (I): CA 65.594 65.594 63.806 1.788 RESID 450 (I): CB 36.594 36.594 36.309 0.286 RESID 450 (I): H 8.670 8.670 7.410 1.260 RESID 451 (F): N 119.392 119.392 119.230 0.162 RESID 451 (F): C 177.297 177.297 178.212 -0.915 RESID 451 (F): CA 61.389 61.389 62.491 -1.102 RESID 451 (F): CB 37.970 37.970 38.001 -0.031 RESID 451 (F): H 8.651 8.651 7.557 1.094 RESID 452 (L): N 118.367 118.367 119.726 -1.359 RESID 452 (L): C 177.967 177.967 179.020 -1.053 RESID 452 (L): CA 57.606 57.606 58.496 -0.890 RESID 452 (L): CB 40.924 40.924 41.233 -0.309 RESID 452 (L): H 8.731 8.731 7.894 0.837 RESID 453 (T): N 116.173 116.173 116.876 -0.703 RESID 453 (T): C 176.220 176.220 176.932 -0.712 RESID 453 (T): CA 67.919 67.919 67.464 0.455 RESID 453 (T): CB 67.006 67.006 68.684 -1.678 RESID 453 (T): H 8.104 8.104 8.163 -0.059 RESID 454 (I): N 120.077 120.077 121.204 -1.127 RESID 454 (I): C 176.915 176.915 177.518 -0.603 RESID 454 (I): CA 65.041 65.041 65.085 -0.045 RESID 454 (I): CB 36.464 36.464 37.700 -1.236 RESID 454 (I): H 8.043 8.043 8.212 -0.169 RESID 455 (A): N 121.174 121.174 122.993 -1.819 RESID 455 (A): C 178.806 178.806 179.637 -0.831 RESID 455 (A): CA 55.346 55.346 55.512 -0.166 RESID 455 (A): CB 16.890 16.890 18.108 -1.218 RESID 455 (A): H 8.265 8.265 8.336 -0.071 RESID 456 (V): N 116.661 116.661 119.283 -2.622 RESID 456 (V): C 177.489 177.489 178.128 -0.639 RESID 456 (V): CA 66.494 66.494 66.171 0.323 RESID 456 (V): CB 30.226 30.226 31.315 -1.089 RESID 456 (V): H 8.211 8.211 7.887 0.324 RESID 457 (L): N 119.465 119.465 120.100 -0.635 RESID 457 (L): C 179.517 179.517 179.148 0.369 RESID 457 (L): CA 58.056 58.056 58.531 -0.475 RESID 457 (L): CB 40.414 40.414 41.407 -0.993 RESID 457 (L): H 8.150 8.150 7.444 0.706 RESID 458 (L): N 118.436 118.436 119.297 -0.861 RESID 458 (L): C 178.891 178.891 179.004 -0.113 RESID 458 (L): CA 57.395 57.395 58.209 -0.814 RESID 458 (L): CB 40.484 40.484 41.315 -0.831 RESID 458 (L): H 8.542 8.542 7.864 0.678 RESID 459 (A): N 122.337 122.337 121.696 0.641 RESID 459 (A): C 179.793 179.793 179.427 0.366 RESID 459 (A): CA 55.122 55.122 55.005 0.117 RESID 459 (A): CB 17.208 17.208 18.577 -1.369 RESID 459 (A): H 8.401 8.401 8.026 0.375 RESID 460 (L): N 117.961 117.961 120.609 -2.648 RESID 460 (L): C 179.262 179.262 178.683 0.579 RESID 460 (L): CA 57.673 57.673 57.990 -0.317 RESID 460 (L): CB 40.414 40.414 41.472 -1.058 RESID 460 (L): H 8.518 8.518 8.432 0.086 RESID 461 (R): N 119.534 119.534 119.555 -0.021 RESID 461 (R): C 178.625 178.625 178.503 0.122 RESID 461 (R): CA 57.818 57.818 59.148 -1.331 RESID 461 (R): CB 28.443 28.443 29.805 -1.361 RESID 461 (R): H 8.029 8.029 7.947 0.082 RESID 462 (F): N 118.777 118.777 120.967 -2.190 RESID 462 (F): C 177.127 177.127 177.554 -0.427 RESID 462 (F): CA 60.624 60.624 61.232 -0.608 RESID 462 (F): CB 38.633 38.633 39.038 -0.405 RESID 462 (F): H 8.460 8.460 7.958 0.502 RESID 463 (C): N 116.386 116.386 117.652 -1.266 RESID 463 (C): C 175.980 175.980 177.100 -1.120 RESID 463 (C): CA 61.999 61.999 62.612 -0.613 RESID 463 (C): CB 26.966 26.966 28.139 -1.173 RESID 463 (C): H 8.278 8.278 8.597 -0.319 RESID 464 (G): N 107.774 107.774 109.045 -1.271 RESID 464 (G): C 174.990 174.990 176.271 -1.281 RESID 464 (G): CA 45.944 45.944 47.023 -1.079 RESID 464 (G): H 8.050 8.050 8.355 -0.305 RESID 465 (I): N 119.940 119.940 120.360 -0.420 RESID 465 (I): C 176.458 176.458 175.424 1.034 RESID 465 (I): CA 62.423 62.423 61.717 0.706 RESID 465 (I): CB 37.409 37.409 38.162 -0.753 RESID 465 (I): H 7.745 7.745 7.868 -0.123 RESID 466 (Y): N 118.846 118.846 120.600 -1.754 RESID 466 (Y): C 176.150 176.150 175.897 0.253 RESID 466 (Y): CA 58.429 58.429 58.099 0.331 RESID 466 (Y): CB 37.917 37.917 39.206 -1.289 RESID 466 (Y): H 7.807 7.807 7.631 0.176 RESID 467 (G): N 107.987 107.987 106.950 1.037 RESID 467 (G): C 174.143 174.143 173.520 0.623 RESID 467 (G): CA 45.547 45.547 44.997 0.550 RESID 467 (G): H 7.887 7.887 7.363 0.524 RESID 468 (Y): N 119.878 119.878 122.147 -2.269 RESID 468 (Y): C 175.524 175.524 175.591 -0.067 RESID 468 (Y): CA 58.164 58.164 58.591 -0.427 RESID 468 (Y): CB 37.786 37.786 39.109 -1.323 RESID 468 (Y): H 7.867 7.867 7.959 -0.092 RESID 469 (R): N 121.174 121.174 124.070 -2.896 RESID 469 (R): C 175.800 175.800 174.865 0.935 RESID 469 (R): CA 55.334 55.334 56.423 -1.089 RESID 469 (R): CB 30.035 30.035 28.290 1.745 RESID 469 (R): H 7.873 7.873 8.116 -0.243 RESID 470 (L): N 121.718 121.718 122.321 -0.603 RESID 470 (L): C 176.618 176.618 178.553 -1.935 RESID 470 (L): CA 54.858 54.858 54.887 -0.029 RESID 470 (L): CB 41.331 41.331 41.976 -0.645 RESID 470 (L): H 7.940 7.940 8.363 -0.423 RESID 471 (R): N 120.624 120.624 122.668 -2.044 RESID 471 (R): CA 55.308 55.308 57.736 -2.428 RESID 471 (R): CB 30.010 30.010 30.655 -0.645 RESID 471 (R): H 7.922 7.922 8.550 -0.628 RESID 472 (R): C 175.258 175.258 175.627 -0.369 RESID 472 (R): CA 55.704 55.704 55.822 -0.118 RESID 472 (R): CB 29.851 29.851 30.988 -1.137 N HA C CA CB H RESID 434 (W): 1.255 ----- 0.356 0.199 -1.463 0.712 RESID 435 (D): -1.279 ----- -0.660 0.355 -0.780 -0.594 RESID 436 (T): -1.518 ----- -0.650 0.585 -0.691 -0.361 RESID 437 (E): -0.446 ----- -0.447 -0.031 -1.223 -0.487 RESID 438 (S): 0.347 ----- -0.989 -0.437 -0.169 0.213 RESID 439 (V): 0.816 ----- -0.371 -0.748 -0.764 0.567 RESID 440 (L): 0.305 ----- -0.171 -0.194 -1.085 -0.063 RESID 441 (A): -1.843 ----- -0.433 0.404 -0.751 0.399 RESID 442 (M): -1.179 ----- -0.034 -0.986 -0.980 0.315 RESID 443 (W): 1.507 ----- 0.734 1.214 0.572 0.637 RESID 444 (V): -3.483 ----- -0.418 1.142 -0.679 1.972 RESID 445 (L): -0.995 ----- -0.028 0.226 -0.836 0.813 RESID 446 (A): -2.232 ----- -0.888 -0.128 -1.264 0.599 RESID 447 (L): -2.058 ----- -0.629 -0.411 -1.111 -0.096 RESID 448 (I): -0.240 ----- -0.562 -0.073 -1.432 0.180 RESID 449 (V): 0.909 ----- 1.463 1.019 -0.709 0.541 RESID 450 (I): 1.601 ----- -0.942 1.788 0.286 1.260 RESID 451 (F): 0.162 ----- -0.915 -1.102 -0.031 1.094 RESID 452 (L): -1.359 ----- -1.053 -0.890 -0.309 0.837 RESID 453 (T): -0.703 ----- -0.712 0.455 -1.678 -0.059 RESID 454 (I): -1.127 ----- -0.603 -0.045 -1.236 -0.169 RESID 455 (A): -1.819 ----- -0.831 -0.166 -1.218 -0.071 RESID 456 (V): -2.622 ----- -0.639 0.323 -1.089 0.324 RESID 457 (L): -0.635 ----- 0.369 -0.475 -0.993 0.706 RESID 458 (L): -0.861 ----- -0.113 -0.814 -0.831 0.678 RESID 459 (A): 0.641 ----- 0.366 0.117 -1.369 0.375 RESID 460 (L): -2.648 ----- 0.579 -0.317 -1.058 0.086 RESID 461 (R): -0.021 ----- 0.122 -1.331 -1.361 0.082 RESID 462 (F): -2.190 ----- -0.427 -0.608 -0.405 0.502 RESID 463 (C): -1.266 ----- -1.120 -0.613 -1.173 -0.319 RESID 464 (G): -1.271 ----- -1.281 -1.079 ----- -0.305 RESID 465 (I): -0.420 ----- 1.034 0.706 -0.753 -0.123 RESID 466 (Y): -1.754 ----- 0.253 0.331 -1.289 0.176 RESID 467 (G): 1.037 ----- 0.623 0.550 ----- 0.524 RESID 468 (Y): -2.269 ----- -0.067 -0.427 -1.323 -0.092 RESID 469 (R): -2.896 ----- 0.935 -1.089 1.745 -0.243 RESID 470 (L): -0.603 ----- -1.935 -0.029 -0.645 -0.423 RESID 471 (R): -2.044 ----- ----- -2.428 -0.645 -0.628 RESID 472 (R): ----- ----- -0.369 -0.118 -1.137 ----- DATA CS_STAT_INFO N RMS: 1.558 ppm Count: 38 Average Difference: 0.874 +/- 1.307 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.746 ppm Count: 39 Average Difference: 0.273 +/- 0.703 ppm DATA CS_STAT_INFO CA RMS: 0.859 ppm Count: 40 Average Difference: 0.182 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 38 Average Difference: 0.777 +/- 0.668 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 38 Average Difference: -0.252 +/- 0.551 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 175.330 -1.187 RESID 433 (S): CA 57.715 57.715 57.494 0.221 RESID 433 (S): CB 63.602 63.602 64.826 -1.224 RESID 434 (W): N 122.746 122.746 121.964 0.782 RESID 434 (W): C 175.587 175.587 177.883 -2.296 RESID 434 (W): CA 56.604 56.604 60.557 -3.953 RESID 434 (W): CB 29.269 29.269 29.211 0.058 RESID 434 (W): H 8.283 8.283 8.868 -0.585 RESID 435 (D): N 121.374 121.374 117.290 4.084 RESID 435 (D): C 176.543 176.543 178.449 -1.906 RESID 435 (D): CA 53.562 53.562 57.277 -3.715 RESID 435 (D): CB 40.854 40.854 40.208 0.646 RESID 435 (D): H 8.219 8.219 8.395 -0.176 RESID 436 (T): N 116.111 116.111 112.668 3.443 RESID 436 (T): C 175.651 175.651 176.442 -0.791 RESID 436 (T): CA 65.015 65.015 65.484 -0.468 RESID 436 (T): CB 68.416 68.416 68.329 0.087 RESID 436 (T): H 8.251 8.251 7.778 0.473 RESID 437 (E): N 121.374 121.374 121.626 -0.252 RESID 437 (E): C 177.988 177.988 178.848 -0.860 RESID 437 (E): CA 59.513 59.513 59.531 -0.018 RESID 437 (E): CB 28.370 28.370 29.165 -0.795 RESID 437 (E): H 8.897 8.897 7.783 1.114 RESID 438 (S): N 115.658 115.658 115.858 -0.200 RESID 438 (S): C 175.832 175.832 176.731 -0.899 RESID 438 (S): CA 60.889 60.889 61.712 -0.823 RESID 438 (S): CB 62.491 62.491 63.013 -0.522 RESID 438 (S): H 8.018 8.018 7.715 0.303 RESID 439 (V): N 122.608 122.608 122.186 0.422 RESID 439 (V): C 177.743 177.743 178.133 -0.390 RESID 439 (V): CA 65.861 65.861 66.126 -0.265 RESID 439 (V): CB 30.698 30.698 31.441 -0.743 RESID 439 (V): H 7.908 7.908 7.421 0.487 RESID 440 (L): N 120.077 120.077 120.958 -0.881 RESID 440 (L): C 178.466 178.466 178.198 0.268 RESID 440 (L): CA 57.953 57.953 58.172 -0.219 RESID 440 (L): CB 40.378 40.378 41.755 -1.377 RESID 440 (L): H 8.171 8.171 8.448 -0.277 RESID 441 (A): N 119.465 119.465 121.035 -1.570 RESID 441 (A): C 178.986 178.986 179.435 -0.449 RESID 441 (A): CA 55.122 55.122 54.689 0.433 RESID 441 (A): CB 17.367 17.367 18.192 -0.825 RESID 441 (A): H 8.090 8.090 7.786 0.304 RESID 442 (M): N 116.111 116.111 117.184 -1.073 RESID 442 (M): C 178.073 178.073 178.064 0.009 RESID 442 (M): CA 58.217 58.217 59.137 -0.920 RESID 442 (M): CB 31.597 31.597 32.541 -0.944 RESID 442 (M): H 7.875 7.875 7.491 0.384 RESID 443 (W): N 119.802 119.802 118.817 0.985 RESID 443 (W): C 178.445 178.445 177.442 1.003 RESID 443 (W): CA 60.624 60.624 59.885 0.739 RESID 443 (W): CB 28.899 28.899 27.991 0.908 RESID 443 (W): H 8.196 8.196 7.602 0.594 RESID 444 (V): N 118.509 118.509 122.153 -3.644 RESID 444 (V): C 177.563 177.563 177.958 -0.395 RESID 444 (V): CA 66.866 66.866 65.862 1.004 RESID 444 (V): CB 30.221 30.221 30.788 -0.567 RESID 444 (V): H 8.353 8.353 6.377 1.976 RESID 445 (L): N 119.328 119.328 119.738 -0.410 RESID 445 (L): C 178.168 178.168 179.023 -0.855 RESID 445 (L): CA 57.979 57.979 57.738 0.241 RESID 445 (L): CB 40.431 40.431 40.291 0.140 RESID 445 (L): H 8.233 8.233 7.324 0.909 RESID 446 (A): N 120.009 120.009 122.742 -2.733 RESID 446 (A): C 179.071 179.071 180.118 -1.047 RESID 446 (A): CA 55.096 55.096 55.291 -0.195 RESID 446 (A): CB 16.996 16.996 18.291 -1.295 RESID 446 (A): H 8.402 8.402 7.833 0.569 RESID 447 (L): N 117.136 117.136 119.604 -2.468 RESID 447 (L): C 178.678 178.678 179.347 -0.669 RESID 447 (L): CA 57.767 57.767 58.105 -0.338 RESID 447 (L): CB 40.378 40.378 41.343 -0.965 RESID 447 (L): H 8.244 8.244 8.258 -0.014 RESID 448 (I): N 119.121 119.121 120.021 -0.900 RESID 448 (I): C 177.574 177.574 178.715 -1.141 RESID 448 (I): CA 65.702 65.702 64.436 1.266 RESID 448 (I): CB 36.464 36.464 36.681 -0.217 RESID 448 (I): H 8.286 8.286 7.865 0.421 RESID 449 (V): N 119.052 119.052 120.243 -1.191 RESID 449 (V): C 179.135 179.135 178.487 0.648 RESID 449 (V): CA 67.051 67.051 67.188 -0.137 RESID 449 (V): CB 30.175 30.175 31.209 -1.034 RESID 449 (V): H 8.327 8.327 7.803 0.524 RESID 450 (I): N 123.014 123.014 120.819 2.195 RESID 450 (I): C 177.074 177.074 177.951 -0.877 RESID 450 (I): CA 65.594 65.594 65.561 0.033 RESID 450 (I): CB 36.594 36.594 37.608 -1.014 RESID 450 (I): H 8.670 8.670 7.805 0.865 RESID 451 (F): N 119.392 119.392 118.717 0.675 RESID 451 (F): C 177.297 177.297 177.955 -0.658 RESID 451 (F): CA 61.389 61.389 62.522 -1.133 RESID 451 (F): CB 37.970 37.970 38.259 -0.289 RESID 451 (F): H 8.651 8.651 7.787 0.864 RESID 452 (L): N 118.367 118.367 119.780 -1.413 RESID 452 (L): C 177.967 177.967 179.243 -1.276 RESID 452 (L): CA 57.606 57.606 58.409 -0.803 RESID 452 (L): CB 40.924 40.924 41.492 -0.569 RESID 452 (L): H 8.731 8.731 8.230 0.501 RESID 453 (T): N 116.173 116.173 116.633 -0.460 RESID 453 (T): C 176.220 176.220 176.963 -0.743 RESID 453 (T): CA 67.919 67.919 67.171 0.748 RESID 453 (T): CB 67.006 67.006 68.692 -1.686 RESID 453 (T): H 8.104 8.104 8.289 -0.185 RESID 454 (I): N 120.077 120.077 121.466 -1.389 RESID 454 (I): C 176.915 176.915 177.538 -0.623 RESID 454 (I): CA 65.041 65.041 65.234 -0.193 RESID 454 (I): CB 36.464 36.464 37.583 -1.119 RESID 454 (I): H 8.043 8.043 8.379 -0.336 RESID 455 (A): N 121.174 121.174 122.712 -1.538 RESID 455 (A): C 178.806 178.806 179.616 -0.810 RESID 455 (A): CA 55.346 55.346 55.494 -0.148 RESID 455 (A): CB 16.890 16.890 18.080 -1.190 RESID 455 (A): H 8.265 8.265 8.537 -0.272 RESID 456 (V): N 116.661 116.661 119.045 -2.384 RESID 456 (V): C 177.489 177.489 178.030 -0.541 RESID 456 (V): CA 66.494 66.494 66.793 -0.299 RESID 456 (V): CB 30.226 30.226 31.799 -1.573 RESID 456 (V): H 8.211 8.211 7.848 0.363 RESID 457 (L): N 119.465 119.465 119.974 -0.509 RESID 457 (L): C 179.517 179.517 179.140 0.377 RESID 457 (L): CA 58.056 58.056 58.044 0.012 RESID 457 (L): CB 40.414 40.414 41.564 -1.150 RESID 457 (L): H 8.150 8.150 7.517 0.633 RESID 458 (L): N 118.436 118.436 119.232 -0.796 RESID 458 (L): C 178.891 178.891 179.034 -0.143 RESID 458 (L): CA 57.395 57.395 58.008 -0.613 RESID 458 (L): CB 40.484 40.484 41.450 -0.966 RESID 458 (L): H 8.542 8.542 8.010 0.532 RESID 459 (A): N 122.337 122.337 121.586 0.751 RESID 459 (A): C 179.793 179.793 179.417 0.376 RESID 459 (A): CA 55.122 55.122 55.020 0.103 RESID 459 (A): CB 17.208 17.208 18.621 -1.413 RESID 459 (A): H 8.401 8.401 8.033 0.368 RESID 460 (L): N 117.961 117.961 120.527 -2.566 RESID 460 (L): C 179.262 179.262 178.622 0.640 RESID 460 (L): CA 57.673 57.673 57.949 -0.276 RESID 460 (L): CB 40.414 40.414 41.520 -1.106 RESID 460 (L): H 8.518 8.518 8.435 0.083 RESID 461 (R): N 119.534 119.534 119.243 0.291 RESID 461 (R): C 178.625 178.625 178.133 0.492 RESID 461 (R): CA 57.818 57.818 59.318 -1.500 RESID 461 (R): CB 28.443 28.443 29.798 -1.355 RESID 461 (R): H 8.029 8.029 8.046 -0.017 RESID 462 (F): N 118.777 118.777 121.157 -2.380 RESID 462 (F): C 177.127 177.127 177.536 -0.409 RESID 462 (F): CA 60.624 60.624 61.567 -0.943 RESID 462 (F): CB 38.633 38.633 38.956 -0.323 RESID 462 (F): H 8.460 8.460 7.840 0.620 RESID 463 (C): N 116.386 116.386 116.778 -0.392 RESID 463 (C): C 175.980 175.980 176.608 -0.628 RESID 463 (C): CA 61.999 61.999 63.493 -1.494 RESID 463 (C): CB 26.966 26.966 27.175 -0.209 RESID 463 (C): H 8.278 8.278 8.313 -0.035 RESID 464 (G): N 107.774 107.774 108.607 -0.833 RESID 464 (G): C 174.990 174.990 175.343 -0.353 RESID 464 (G): CA 45.944 45.944 46.465 -0.521 RESID 464 (G): H 8.050 8.050 7.853 0.197 RESID 465 (I): N 119.940 119.940 119.283 0.657 RESID 465 (I): C 176.458 176.458 175.520 0.938 RESID 465 (I): CA 62.423 62.423 61.978 0.445 RESID 465 (I): CB 37.409 37.409 38.490 -1.081 RESID 465 (I): H 7.745 7.745 8.022 -0.277 RESID 466 (Y): N 118.846 118.846 118.127 0.719 RESID 466 (Y): C 176.150 176.150 175.355 0.795 RESID 466 (Y): CA 58.429 58.429 56.987 1.442 RESID 466 (Y): CB 37.917 37.917 38.528 -0.611 RESID 466 (Y): H 7.807 7.807 7.189 0.618 RESID 467 (G): N 107.987 107.987 107.006 0.981 RESID 467 (G): C 174.143 174.143 174.253 -0.110 RESID 467 (G): CA 45.547 45.547 45.310 0.237 RESID 467 (G): H 7.887 7.887 7.394 0.493 RESID 468 (Y): N 119.878 119.878 117.366 2.512 RESID 468 (Y): C 175.524 175.524 176.315 -0.791 RESID 468 (Y): CA 58.164 58.164 58.441 -0.277 RESID 468 (Y): CB 37.786 37.786 37.913 -0.127 RESID 468 (Y): H 7.867 7.867 8.050 -0.183 RESID 469 (R): N 121.174 121.174 122.647 -1.473 RESID 469 (R): C 175.800 175.800 176.505 -0.705 RESID 469 (R): CA 55.334 55.334 58.068 -2.734 RESID 469 (R): CB 30.035 30.035 30.640 -0.605 RESID 469 (R): H 7.873 7.873 8.701 -0.828 RESID 470 (L): N 121.718 121.718 120.640 1.078 RESID 470 (L): C 176.618 176.618 176.121 0.497 RESID 470 (L): CA 54.858 54.858 53.433 1.425 RESID 470 (L): CB 41.331 41.331 42.829 -1.498 RESID 470 (L): H 7.940 7.940 7.758 0.181 RESID 471 (R): N 120.624 120.624 124.530 -3.906 RESID 471 (R): CA 55.308 55.308 56.500 -1.192 RESID 471 (R): CB 30.010 30.010 30.773 -0.763 RESID 471 (R): H 7.922 7.922 8.422 -0.500 RESID 472 (R): C 175.258 175.258 175.727 -0.469 RESID 472 (R): CA 55.704 55.704 55.270 0.434 RESID 472 (R): CB 29.851 29.851 32.211 -2.360 N HA C CA CB H RESID 434 (W): 0.782 ----- -2.296 -3.953 0.058 -0.585 RESID 435 (D): 4.084 ----- -1.906 -3.715 0.646 -0.176 RESID 436 (T): 3.443 ----- -0.791 -0.468 0.087 0.473 RESID 437 (E): -0.252 ----- -0.860 -0.018 -0.795 1.114 RESID 438 (S): -0.200 ----- -0.899 -0.823 -0.522 0.303 RESID 439 (V): 0.422 ----- -0.390 -0.265 -0.743 0.487 RESID 440 (L): -0.881 ----- 0.268 -0.219 -1.377 -0.277 RESID 441 (A): -1.570 ----- -0.449 0.433 -0.825 0.304 RESID 442 (M): -1.073 ----- 0.009 -0.920 -0.944 0.384 RESID 443 (W): 0.985 ----- 1.003 0.739 0.908 0.594 RESID 444 (V): -3.644 ----- -0.395 1.004 -0.567 1.976 RESID 445 (L): -0.410 ----- -0.855 0.241 0.140 0.909 RESID 446 (A): -2.733 ----- -1.047 -0.195 -1.295 0.569 RESID 447 (L): -2.468 ----- -0.669 -0.338 -0.965 -0.014 RESID 448 (I): -0.900 ----- -1.141 1.266 -0.217 0.421 RESID 449 (V): -1.191 ----- 0.648 -0.137 -1.034 0.524 RESID 450 (I): 2.195 ----- -0.877 0.033 -1.014 0.865 RESID 451 (F): 0.675 ----- -0.658 -1.133 -0.289 0.864 RESID 452 (L): -1.413 ----- -1.276 -0.803 -0.569 0.501 RESID 453 (T): -0.460 ----- -0.743 0.748 -1.686 -0.185 RESID 454 (I): -1.389 ----- -0.623 -0.193 -1.119 -0.336 RESID 455 (A): -1.538 ----- -0.810 -0.148 -1.190 -0.272 RESID 456 (V): -2.384 ----- -0.541 -0.299 -1.573 0.363 RESID 457 (L): -0.509 ----- 0.377 0.012 -1.150 0.633 RESID 458 (L): -0.796 ----- -0.143 -0.613 -0.966 0.532 RESID 459 (A): 0.751 ----- 0.376 0.103 -1.413 0.368 RESID 460 (L): -2.566 ----- 0.640 -0.276 -1.106 0.083 RESID 461 (R): 0.291 ----- 0.492 -1.500 -1.355 -0.017 RESID 462 (F): -2.380 ----- -0.409 -0.943 -0.323 0.620 RESID 463 (C): -0.392 ----- -0.628 -1.494 -0.209 -0.035 RESID 464 (G): -0.833 ----- -0.353 -0.521 ----- 0.197 RESID 465 (I): 0.657 ----- 0.938 0.445 -1.081 -0.277 RESID 466 (Y): 0.719 ----- 0.795 1.442 -0.611 0.618 RESID 467 (G): 0.981 ----- -0.110 0.237 ----- 0.493 RESID 468 (Y): 2.512 ----- -0.791 -0.277 -0.127 -0.183 RESID 469 (R): -1.473 ----- -0.705 -2.734 -0.605 -0.828 RESID 470 (L): 1.078 ----- 0.497 1.425 -1.498 0.181 RESID 471 (R): -3.906 ----- ----- -1.192 -0.763 -0.500 RESID 472 (R): ----- ----- -0.469 0.434 -2.360 ----- DATA CS_STAT_INFO N RMS: 1.799 ppm Count: 38 Average Difference: 0.415 +/- 1.773 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 39 Average Difference: 0.410 +/- 0.743 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 40 Average Difference: 0.360 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 38 Average Difference: 0.781 +/- 0.653 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 38 Average Difference: -0.281 +/- 0.530 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 173.755 0.388 RESID 433 (S): CA 57.715 57.715 57.407 0.308 RESID 433 (S): CB 63.602 63.602 64.669 -1.067 RESID 434 (W): N 122.746 122.746 122.424 0.322 RESID 434 (W): C 175.587 175.587 176.088 -0.501 RESID 434 (W): CA 56.604 56.604 55.807 0.797 RESID 434 (W): CB 29.269 29.269 30.246 -0.977 RESID 434 (W): H 8.283 8.283 8.056 0.227 RESID 435 (D): N 121.374 121.374 122.975 -1.601 RESID 435 (D): C 176.543 176.543 177.193 -0.650 RESID 435 (D): CA 53.562 53.562 53.311 0.251 RESID 435 (D): CB 40.854 40.854 41.975 -1.121 RESID 435 (D): H 8.219 8.219 8.638 -0.419 RESID 436 (T): N 116.111 116.111 117.498 -1.387 RESID 436 (T): C 175.651 175.651 176.266 -0.615 RESID 436 (T): CA 65.015 65.015 64.222 0.794 RESID 436 (T): CB 68.416 68.416 69.224 -0.808 RESID 436 (T): H 8.251 8.251 8.636 -0.386 RESID 437 (E): N 121.374 121.374 121.825 -0.451 RESID 437 (E): C 177.988 177.988 178.582 -0.594 RESID 437 (E): CA 59.513 59.513 59.644 -0.131 RESID 437 (E): CB 28.370 28.370 29.619 -1.249 RESID 437 (E): H 8.897 8.897 9.496 -0.599 RESID 438 (S): N 115.658 115.658 115.414 0.244 RESID 438 (S): C 175.832 175.832 176.910 -1.078 RESID 438 (S): CA 60.889 60.889 61.827 -0.938 RESID 438 (S): CB 62.491 62.491 63.121 -0.630 RESID 438 (S): H 8.018 8.018 7.831 0.187 RESID 439 (V): N 122.608 122.608 122.273 0.335 RESID 439 (V): C 177.743 177.743 177.585 0.158 RESID 439 (V): CA 65.861 65.861 66.318 -0.457 RESID 439 (V): CB 30.698 30.698 31.907 -1.210 RESID 439 (V): H 7.908 7.908 7.174 0.734 RESID 440 (L): N 120.077 120.077 120.325 -0.248 RESID 440 (L): C 178.466 178.466 178.009 0.457 RESID 440 (L): CA 57.953 57.953 58.074 -0.121 RESID 440 (L): CB 40.378 40.378 41.941 -1.562 RESID 440 (L): H 8.171 8.171 8.208 -0.037 RESID 441 (A): N 119.465 119.465 121.102 -1.637 RESID 441 (A): C 178.986 178.986 179.525 -0.539 RESID 441 (A): CA 55.122 55.122 54.779 0.343 RESID 441 (A): CB 17.367 17.367 18.206 -0.839 RESID 441 (A): H 8.090 8.090 7.791 0.299 RESID 442 (M): N 116.111 116.111 117.097 -0.986 RESID 442 (M): C 178.073 178.073 178.127 -0.054 RESID 442 (M): CA 58.217 58.217 57.725 0.492 RESID 442 (M): CB 31.597 31.597 31.696 -0.099 RESID 442 (M): H 7.875 7.875 7.457 0.418 RESID 443 (W): N 119.802 119.802 118.782 1.020 RESID 443 (W): C 178.445 178.445 177.934 0.511 RESID 443 (W): CA 60.624 60.624 59.377 1.247 RESID 443 (W): CB 28.899 28.899 28.045 0.854 RESID 443 (W): H 8.196 8.196 7.493 0.703 RESID 444 (V): N 118.509 118.509 121.817 -3.308 RESID 444 (V): C 177.563 177.563 178.084 -0.521 RESID 444 (V): CA 66.866 66.866 66.085 0.780 RESID 444 (V): CB 30.221 30.221 30.598 -0.377 RESID 444 (V): H 8.353 8.353 6.462 1.891 RESID 445 (L): N 119.328 119.328 119.622 -0.294 RESID 445 (L): C 178.168 178.168 178.777 -0.609 RESID 445 (L): CA 57.979 57.979 58.105 -0.126 RESID 445 (L): CB 40.431 40.431 41.093 -0.662 RESID 445 (L): H 8.233 8.233 7.338 0.895 RESID 446 (A): N 120.009 120.009 122.213 -2.204 RESID 446 (A): C 179.071 179.071 179.779 -0.708 RESID 446 (A): CA 55.096 55.096 55.172 -0.076 RESID 446 (A): CB 16.996 16.996 18.200 -1.204 RESID 446 (A): H 8.402 8.402 7.798 0.604 RESID 447 (L): N 117.136 117.136 119.161 -2.025 RESID 447 (L): C 178.678 178.678 179.137 -0.459 RESID 447 (L): CA 57.767 57.767 57.834 -0.067 RESID 447 (L): CB 40.378 40.378 41.950 -1.572 RESID 447 (L): H 8.244 8.244 8.123 0.121 RESID 448 (I): N 119.121 119.121 119.725 -0.604 RESID 448 (I): C 177.574 177.574 178.129 -0.555 RESID 448 (I): CA 65.702 65.702 65.900 -0.198 RESID 448 (I): CB 36.464 36.464 37.866 -1.402 RESID 448 (I): H 8.286 8.286 7.738 0.548 RESID 449 (V): N 119.052 119.052 120.044 -0.992 RESID 449 (V): C 179.135 179.135 177.813 1.322 RESID 449 (V): CA 67.051 67.051 67.085 -0.034 RESID 449 (V): CB 30.175 30.175 31.753 -1.578 RESID 449 (V): H 8.327 8.327 7.699 0.628 RESID 450 (I): N 123.014 123.014 120.191 2.823 RESID 450 (I): C 177.074 177.074 177.832 -0.758 RESID 450 (I): CA 65.594 65.594 65.344 0.251 RESID 450 (I): CB 36.594 36.594 37.628 -1.034 RESID 450 (I): H 8.670 8.670 7.493 1.177 RESID 451 (F): N 119.392 119.392 118.778 0.614 RESID 451 (F): C 177.297 177.297 178.064 -0.767 RESID 451 (F): CA 61.389 61.389 62.530 -1.141 RESID 451 (F): CB 37.970 37.970 38.288 -0.318 RESID 451 (F): H 8.651 8.651 7.721 0.930 RESID 452 (L): N 118.367 118.367 119.477 -1.110 RESID 452 (L): C 177.967 177.967 179.157 -1.190 RESID 452 (L): CA 57.606 57.606 58.200 -0.594 RESID 452 (L): CB 40.924 40.924 41.513 -0.589 RESID 452 (L): H 8.731 8.731 7.906 0.825 RESID 453 (T): N 116.173 116.173 116.027 0.146 RESID 453 (T): C 176.220 176.220 176.745 -0.525 RESID 453 (T): CA 67.919 67.919 66.409 1.510 RESID 453 (T): CB 67.006 67.006 68.428 -1.422 RESID 453 (T): H 8.104 8.104 8.293 -0.189 RESID 454 (I): N 120.077 120.077 121.256 -1.179 RESID 454 (I): C 176.915 176.915 176.759 0.156 RESID 454 (I): CA 65.041 65.041 64.146 0.895 RESID 454 (I): CB 36.464 36.464 37.701 -1.237 RESID 454 (I): H 8.043 8.043 8.234 -0.191 RESID 455 (A): N 121.174 121.174 123.073 -1.899 RESID 455 (A): C 178.806 178.806 179.555 -0.749 RESID 455 (A): CA 55.346 55.346 55.563 -0.217 RESID 455 (A): CB 16.890 16.890 18.035 -1.145 RESID 455 (A): H 8.265 8.265 8.257 0.008 RESID 456 (V): N 116.661 116.661 119.176 -2.515 RESID 456 (V): C 177.489 177.489 177.926 -0.437 RESID 456 (V): CA 66.494 66.494 66.299 0.195 RESID 456 (V): CB 30.226 30.226 31.446 -1.220 RESID 456 (V): H 8.211 8.211 7.769 0.442 RESID 457 (L): N 119.465 119.465 119.818 -0.353 RESID 457 (L): C 179.517 179.517 179.217 0.300 RESID 457 (L): CA 58.056 58.056 58.143 -0.087 RESID 457 (L): CB 40.414 40.414 41.520 -1.106 RESID 457 (L): H 8.150 8.150 7.467 0.683 RESID 458 (L): N 118.436 118.436 119.150 -0.714 RESID 458 (L): C 178.891 178.891 179.059 -0.168 RESID 458 (L): CA 57.395 57.395 57.932 -0.537 RESID 458 (L): CB 40.484 40.484 41.489 -1.005 RESID 458 (L): H 8.542 8.542 8.032 0.510 RESID 459 (A): N 122.337 122.337 121.559 0.778 RESID 459 (A): C 179.793 179.793 179.483 0.310 RESID 459 (A): CA 55.122 55.122 55.173 -0.051 RESID 459 (A): CB 17.208 17.208 18.614 -1.406 RESID 459 (A): H 8.401 8.401 8.124 0.277 RESID 460 (L): N 117.961 117.961 120.442 -2.481 RESID 460 (L): C 179.262 179.262 178.658 0.604 RESID 460 (L): CA 57.673 57.673 58.091 -0.418 RESID 460 (L): CB 40.414 40.414 40.894 -0.480 RESID 460 (L): H 8.518 8.518 8.749 -0.231 RESID 461 (R): N 119.534 119.534 119.592 -0.058 RESID 461 (R): C 178.625 178.625 178.284 0.341 RESID 461 (R): CA 57.818 57.818 59.342 -1.524 RESID 461 (R): CB 28.443 28.443 29.668 -1.225 RESID 461 (R): H 8.029 8.029 7.824 0.205 RESID 462 (F): N 118.777 118.777 120.757 -1.980 RESID 462 (F): C 177.127 177.127 176.623 0.504 RESID 462 (F): CA 60.624 60.624 61.089 -0.465 RESID 462 (F): CB 38.633 38.633 38.935 -0.302 RESID 462 (F): H 8.460 8.460 7.781 0.679 RESID 463 (C): N 116.386 116.386 116.065 0.321 RESID 463 (C): C 175.980 175.980 176.634 -0.654 RESID 463 (C): CA 61.999 61.999 62.898 -0.899 RESID 463 (C): CB 26.966 26.966 28.195 -1.228 RESID 463 (C): H 8.278 8.278 8.320 -0.042 RESID 464 (G): N 107.774 107.774 108.761 -0.987 RESID 464 (G): C 174.990 174.990 175.301 -0.311 RESID 464 (G): CA 45.944 45.944 46.516 -0.572 RESID 464 (G): H 8.050 8.050 8.013 0.037 RESID 465 (I): N 119.940 119.940 118.686 1.254 RESID 465 (I): C 176.458 176.458 175.473 0.985 RESID 465 (I): CA 62.423 62.423 61.376 1.047 RESID 465 (I): CB 37.409 37.409 38.332 -0.923 RESID 465 (I): H 7.745 7.745 7.711 0.034 RESID 466 (Y): N 118.846 118.846 120.130 -1.284 RESID 466 (Y): C 176.150 176.150 175.937 0.213 RESID 466 (Y): CA 58.429 58.429 57.602 0.827 RESID 466 (Y): CB 37.917 37.917 39.026 -1.109 RESID 466 (Y): H 7.807 7.807 7.020 0.787 RESID 467 (G): N 107.987 107.987 106.991 0.996 RESID 467 (G): C 174.143 174.143 173.897 0.246 RESID 467 (G): CA 45.547 45.547 45.238 0.309 RESID 467 (G): H 7.887 7.887 7.426 0.461 RESID 468 (Y): N 119.878 119.878 116.839 3.039 RESID 468 (Y): C 175.524 175.524 175.670 -0.146 RESID 468 (Y): CA 58.164 58.164 59.165 -1.001 RESID 468 (Y): CB 37.786 37.786 38.141 -0.355 RESID 468 (Y): H 7.867 7.867 7.931 -0.064 RESID 469 (R): N 121.174 121.174 120.156 1.018 RESID 469 (R): C 175.800 175.800 176.672 -0.872 RESID 469 (R): CA 55.334 55.334 57.783 -2.449 RESID 469 (R): CB 30.035 30.035 30.530 -0.495 RESID 469 (R): H 7.873 7.873 8.519 -0.646 RESID 470 (L): N 121.718 121.718 118.887 2.831 RESID 470 (L): C 176.618 176.618 177.530 -0.912 RESID 470 (L): CA 54.858 54.858 54.430 0.428 RESID 470 (L): CB 41.331 41.331 42.430 -1.099 RESID 470 (L): H 7.940 7.940 7.937 0.003 RESID 471 (R): N 120.624 120.624 121.898 -1.274 RESID 471 (R): CA 55.308 55.308 57.412 -2.104 RESID 471 (R): CB 30.010 30.010 30.363 -0.353 RESID 471 (R): H 7.922 7.922 8.514 -0.592 RESID 472 (R): C 175.258 175.258 176.508 -1.250 RESID 472 (R): CA 55.704 55.704 55.873 -0.169 RESID 472 (R): CB 29.851 29.851 30.625 -0.774 N HA C CA CB H RESID 434 (W): 0.322 ----- -0.501 0.797 -0.977 0.227 RESID 435 (D): -1.601 ----- -0.650 0.251 -1.121 -0.419 RESID 436 (T): -1.387 ----- -0.615 0.794 -0.808 -0.386 RESID 437 (E): -0.451 ----- -0.594 -0.131 -1.249 -0.599 RESID 438 (S): 0.244 ----- -1.078 -0.938 -0.630 0.187 RESID 439 (V): 0.335 ----- 0.158 -0.457 -1.210 0.734 RESID 440 (L): -0.248 ----- 0.457 -0.121 -1.562 -0.037 RESID 441 (A): -1.637 ----- -0.539 0.343 -0.839 0.299 RESID 442 (M): -0.986 ----- -0.054 0.492 -0.099 0.418 RESID 443 (W): 1.020 ----- 0.511 1.247 0.854 0.703 RESID 444 (V): -3.308 ----- -0.521 0.780 -0.377 1.891 RESID 445 (L): -0.294 ----- -0.609 -0.126 -0.662 0.895 RESID 446 (A): -2.204 ----- -0.708 -0.076 -1.204 0.604 RESID 447 (L): -2.025 ----- -0.459 -0.067 -1.572 0.121 RESID 448 (I): -0.604 ----- -0.555 -0.198 -1.402 0.548 RESID 449 (V): -0.992 ----- 1.322 -0.034 -1.578 0.628 RESID 450 (I): 2.823 ----- -0.758 0.251 -1.034 1.177 RESID 451 (F): 0.614 ----- -0.767 -1.141 -0.318 0.930 RESID 452 (L): -1.110 ----- -1.190 -0.594 -0.589 0.825 RESID 453 (T): 0.146 ----- -0.525 1.510 -1.422 -0.189 RESID 454 (I): -1.179 ----- 0.156 0.895 -1.237 -0.191 RESID 455 (A): -1.899 ----- -0.749 -0.217 -1.145 0.008 RESID 456 (V): -2.515 ----- -0.437 0.195 -1.220 0.442 RESID 457 (L): -0.353 ----- 0.300 -0.087 -1.106 0.683 RESID 458 (L): -0.714 ----- -0.168 -0.537 -1.005 0.510 RESID 459 (A): 0.778 ----- 0.310 -0.051 -1.406 0.277 RESID 460 (L): -2.481 ----- 0.604 -0.418 -0.480 -0.231 RESID 461 (R): -0.058 ----- 0.341 -1.524 -1.225 0.205 RESID 462 (F): -1.980 ----- 0.504 -0.465 -0.302 0.679 RESID 463 (C): 0.321 ----- -0.654 -0.899 -1.228 -0.042 RESID 464 (G): -0.987 ----- -0.311 -0.572 ----- 0.037 RESID 465 (I): 1.254 ----- 0.985 1.047 -0.923 0.034 RESID 466 (Y): -1.284 ----- 0.213 0.827 -1.109 0.787 RESID 467 (G): 0.996 ----- 0.246 0.309 ----- 0.461 RESID 468 (Y): 3.039 ----- -0.146 -1.001 -0.355 -0.064 RESID 469 (R): 1.018 ----- -0.872 -2.449 -0.495 -0.646 RESID 470 (L): 2.831 ----- -0.912 0.428 -1.099 0.003 RESID 471 (R): -1.274 ----- ----- -2.104 -0.353 -0.592 RESID 472 (R): ----- ----- -1.250 -0.169 -0.774 ----- DATA CS_STAT_INFO N RMS: 1.526 ppm Count: 38 Average Difference: 0.417 +/- 1.488 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.646 ppm Count: 39 Average Difference: 0.234 +/- 0.610 ppm DATA CS_STAT_INFO CA RMS: 0.832 ppm Count: 40 Average Difference: 0.098 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 38 Average Difference: 0.903 +/- 0.494 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 38 Average Difference: -0.287 +/- 0.534 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 174.001 0.142 RESID 433 (S): CA 57.715 57.715 57.501 0.214 RESID 433 (S): CB 63.602 63.602 64.357 -0.755 RESID 434 (W): N 122.746 122.746 120.887 1.859 RESID 434 (W): C 175.587 175.587 177.099 -1.512 RESID 434 (W): CA 56.604 56.604 58.211 -1.607 RESID 434 (W): CB 29.269 29.269 29.716 -0.448 RESID 434 (W): H 8.283 8.283 8.734 -0.451 RESID 435 (D): N 121.374 121.374 119.898 1.476 RESID 435 (D): C 176.543 176.543 178.184 -1.641 RESID 435 (D): CA 53.562 53.562 57.511 -3.949 RESID 435 (D): CB 40.854 40.854 40.413 0.441 RESID 435 (D): H 8.219 8.219 8.306 -0.087 RESID 436 (T): N 116.111 116.111 112.282 3.829 RESID 436 (T): C 175.651 175.651 176.351 -0.700 RESID 436 (T): CA 65.015 65.015 66.189 -1.174 RESID 436 (T): CB 68.416 68.416 68.582 -0.166 RESID 436 (T): H 8.251 8.251 7.723 0.528 RESID 437 (E): N 121.374 121.374 120.906 0.468 RESID 437 (E): C 177.988 177.988 178.379 -0.391 RESID 437 (E): CA 59.513 59.513 59.715 -0.202 RESID 437 (E): CB 28.370 28.370 29.473 -1.103 RESID 437 (E): H 8.897 8.897 7.833 1.064 RESID 438 (S): N 115.658 115.658 115.372 0.286 RESID 438 (S): C 175.832 175.832 176.740 -0.908 RESID 438 (S): CA 60.889 60.889 61.520 -0.631 RESID 438 (S): CB 62.491 62.491 62.313 0.178 RESID 438 (S): H 8.018 8.018 7.813 0.205 RESID 439 (V): N 122.608 122.608 123.298 -0.690 RESID 439 (V): C 177.743 177.743 178.020 -0.277 RESID 439 (V): CA 65.861 65.861 66.390 -0.529 RESID 439 (V): CB 30.698 30.698 31.125 -0.427 RESID 439 (V): H 7.908 7.908 7.236 0.672 RESID 440 (L): N 120.077 120.077 121.332 -1.255 RESID 440 (L): C 178.466 178.466 178.192 0.274 RESID 440 (L): CA 57.953 57.953 58.191 -0.238 RESID 440 (L): CB 40.378 40.378 41.411 -1.033 RESID 440 (L): H 8.171 8.171 8.426 -0.255 RESID 441 (A): N 119.465 119.465 121.396 -1.931 RESID 441 (A): C 178.986 178.986 179.619 -0.633 RESID 441 (A): CA 55.122 55.122 54.888 0.234 RESID 441 (A): CB 17.367 17.367 18.283 -0.916 RESID 441 (A): H 8.090 8.090 7.775 0.315 RESID 442 (M): N 116.111 116.111 117.295 -1.184 RESID 442 (M): C 178.073 178.073 178.225 -0.152 RESID 442 (M): CA 58.217 58.217 59.289 -1.072 RESID 442 (M): CB 31.597 31.597 32.662 -1.065 RESID 442 (M): H 7.875 7.875 7.940 -0.065 RESID 443 (W): N 119.802 119.802 119.280 0.522 RESID 443 (W): C 178.445 178.445 177.739 0.706 RESID 443 (W): CA 60.624 60.624 59.550 1.074 RESID 443 (W): CB 28.899 28.899 28.648 0.251 RESID 443 (W): H 8.196 8.196 7.854 0.342 RESID 444 (V): N 118.509 118.509 121.801 -3.292 RESID 444 (V): C 177.563 177.563 178.013 -0.450 RESID 444 (V): CA 66.866 66.866 65.929 0.937 RESID 444 (V): CB 30.221 30.221 30.556 -0.335 RESID 444 (V): H 8.353 8.353 6.715 1.638 RESID 445 (L): N 119.328 119.328 119.683 -0.355 RESID 445 (L): C 178.168 178.168 178.796 -0.628 RESID 445 (L): CA 57.979 57.979 58.141 -0.162 RESID 445 (L): CB 40.431 40.431 41.092 -0.661 RESID 445 (L): H 8.233 8.233 7.535 0.698 RESID 446 (A): N 120.009 120.009 122.535 -2.526 RESID 446 (A): C 179.071 179.071 179.840 -0.769 RESID 446 (A): CA 55.096 55.096 55.256 -0.160 RESID 446 (A): CB 16.996 16.996 18.263 -1.267 RESID 446 (A): H 8.402 8.402 7.894 0.508 RESID 447 (L): N 117.136 117.136 119.404 -2.268 RESID 447 (L): C 178.678 178.678 179.283 -0.605 RESID 447 (L): CA 57.767 57.767 58.259 -0.492 RESID 447 (L): CB 40.378 40.378 41.470 -1.092 RESID 447 (L): H 8.244 8.244 8.220 0.024 RESID 448 (I): N 119.121 119.121 119.847 -0.726 RESID 448 (I): C 177.574 177.574 178.355 -0.781 RESID 448 (I): CA 65.702 65.702 65.828 -0.126 RESID 448 (I): CB 36.464 36.464 37.827 -1.363 RESID 448 (I): H 8.286 8.286 7.966 0.320 RESID 449 (V): N 119.052 119.052 120.211 -1.159 RESID 449 (V): C 179.135 179.135 178.390 0.745 RESID 449 (V): CA 67.051 67.051 66.872 0.179 RESID 449 (V): CB 30.175 30.175 31.138 -0.963 RESID 449 (V): H 8.327 8.327 7.841 0.486 RESID 450 (I): N 123.014 123.014 120.688 2.326 RESID 450 (I): C 177.074 177.074 178.318 -1.244 RESID 450 (I): CA 65.594 65.594 64.144 1.450 RESID 450 (I): CB 36.594 36.594 36.476 0.118 RESID 450 (I): H 8.670 8.670 7.946 0.724 RESID 451 (F): N 119.392 119.392 119.268 0.124 RESID 451 (F): C 177.297 177.297 178.297 -1.000 RESID 451 (F): CA 61.389 61.389 62.726 -1.337 RESID 451 (F): CB 37.970 37.970 38.044 -0.074 RESID 451 (F): H 8.651 8.651 7.875 0.776 RESID 452 (L): N 118.367 118.367 119.526 -1.159 RESID 452 (L): C 177.967 177.967 179.028 -1.061 RESID 452 (L): CA 57.606 57.606 58.265 -0.659 RESID 452 (L): CB 40.924 40.924 41.467 -0.543 RESID 452 (L): H 8.731 8.731 8.179 0.552 RESID 453 (T): N 116.173 116.173 116.562 -0.389 RESID 453 (T): C 176.220 176.220 176.828 -0.608 RESID 453 (T): CA 67.919 67.919 67.248 0.672 RESID 453 (T): CB 67.006 67.006 68.797 -1.791 RESID 453 (T): H 8.104 8.104 8.254 -0.150 RESID 454 (I): N 120.077 120.077 120.985 -0.908 RESID 454 (I): C 176.915 176.915 177.796 -0.881 RESID 454 (I): CA 65.041 65.041 63.309 1.732 RESID 454 (I): CB 36.464 36.464 36.775 -0.311 RESID 454 (I): H 8.043 8.043 8.432 -0.389 RESID 455 (A): N 121.174 121.174 122.987 -1.813 RESID 455 (A): C 178.806 178.806 179.935 -1.129 RESID 455 (A): CA 55.346 55.346 55.595 -0.249 RESID 455 (A): CB 16.890 16.890 18.133 -1.243 RESID 455 (A): H 8.265 8.265 8.583 -0.318 RESID 456 (V): N 116.661 116.661 119.227 -2.566 RESID 456 (V): C 177.489 177.489 178.112 -0.623 RESID 456 (V): CA 66.494 66.494 66.351 0.143 RESID 456 (V): CB 30.226 30.226 31.439 -1.213 RESID 456 (V): H 8.211 8.211 7.838 0.373 RESID 457 (L): N 119.465 119.465 120.203 -0.738 RESID 457 (L): C 179.517 179.517 179.110 0.407 RESID 457 (L): CA 58.056 58.056 58.690 -0.634 RESID 457 (L): CB 40.414 40.414 41.543 -1.129 RESID 457 (L): H 8.150 8.150 7.530 0.620 RESID 458 (L): N 118.436 118.436 119.343 -0.907 RESID 458 (L): C 178.891 178.891 179.055 -0.164 RESID 458 (L): CA 57.395 57.395 58.230 -0.834 RESID 458 (L): CB 40.484 40.484 41.340 -0.856 RESID 458 (L): H 8.542 8.542 8.036 0.506 RESID 459 (A): N 122.337 122.337 121.789 0.548 RESID 459 (A): C 179.793 179.793 179.478 0.315 RESID 459 (A): CA 55.122 55.122 55.089 0.033 RESID 459 (A): CB 17.208 17.208 18.627 -1.419 RESID 459 (A): H 8.401 8.401 8.150 0.251 RESID 460 (L): N 117.961 117.961 120.603 -2.642 RESID 460 (L): C 179.262 179.262 178.554 0.708 RESID 460 (L): CA 57.673 57.673 58.167 -0.494 RESID 460 (L): CB 40.414 40.414 41.378 -0.964 RESID 460 (L): H 8.518 8.518 8.568 -0.050 RESID 461 (R): N 119.534 119.534 119.523 0.011 RESID 461 (R): C 178.625 178.625 178.447 0.178 RESID 461 (R): CA 57.818 57.818 59.086 -1.268 RESID 461 (R): CB 28.443 28.443 29.843 -1.400 RESID 461 (R): H 8.029 8.029 8.005 0.024 RESID 462 (F): N 118.777 118.777 121.198 -2.421 RESID 462 (F): C 177.127 177.127 177.604 -0.477 RESID 462 (F): CA 60.624 60.624 61.282 -0.658 RESID 462 (F): CB 38.633 38.633 39.138 -0.505 RESID 462 (F): H 8.460 8.460 8.098 0.362 RESID 463 (C): N 116.386 116.386 117.366 -0.980 RESID 463 (C): C 175.980 175.980 177.043 -1.063 RESID 463 (C): CA 61.999 61.999 63.251 -1.252 RESID 463 (C): CB 26.966 26.966 28.858 -1.892 RESID 463 (C): H 8.278 8.278 8.709 -0.431 RESID 464 (G): N 107.774 107.774 109.344 -1.570 RESID 464 (G): C 174.990 174.990 176.056 -1.066 RESID 464 (G): CA 45.944 45.944 46.948 -1.004 RESID 464 (G): H 8.050 8.050 8.312 -0.262 RESID 465 (I): N 119.940 119.940 120.606 -0.666 RESID 465 (I): C 176.458 176.458 175.324 1.134 RESID 465 (I): CA 62.423 62.423 62.600 -0.177 RESID 465 (I): CB 37.409 37.409 37.963 -0.554 RESID 465 (I): H 7.745 7.745 8.035 -0.290 RESID 466 (Y): N 118.846 118.846 118.349 0.497 RESID 466 (Y): C 176.150 176.150 175.558 0.592 RESID 466 (Y): CA 58.429 58.429 57.269 1.160 RESID 466 (Y): CB 37.917 37.917 38.846 -0.929 RESID 466 (Y): H 7.807 7.807 7.383 0.424 RESID 467 (G): N 107.987 107.987 106.729 1.258 RESID 467 (G): C 174.143 174.143 174.016 0.127 RESID 467 (G): CA 45.547 45.547 45.272 0.276 RESID 467 (G): H 7.887 7.887 7.720 0.167 RESID 468 (Y): N 119.878 119.878 120.264 -0.386 RESID 468 (Y): C 175.524 175.524 174.244 1.280 RESID 468 (Y): CA 58.164 58.164 56.978 1.186 RESID 468 (Y): CB 37.786 37.786 40.594 -2.808 RESID 468 (Y): H 7.867 7.867 8.074 -0.207 RESID 469 (R): N 121.174 121.174 123.218 -2.044 RESID 469 (R): C 175.800 175.800 174.720 1.080 RESID 469 (R): CA 55.334 55.334 55.241 0.093 RESID 469 (R): CB 30.035 30.035 32.651 -2.616 RESID 469 (R): H 7.873 7.873 8.622 -0.749 RESID 470 (L): N 121.718 121.718 125.398 -3.680 RESID 470 (L): C 176.618 176.618 176.729 -0.111 RESID 470 (L): CA 54.858 54.858 54.115 0.743 RESID 470 (L): CB 41.331 41.331 43.158 -1.827 RESID 470 (L): H 7.940 7.940 8.583 -0.643 RESID 471 (R): N 120.624 120.624 121.972 -1.348 RESID 471 (R): CA 55.308 55.308 55.175 0.133 RESID 471 (R): CB 30.010 30.010 32.244 -2.234 RESID 471 (R): H 7.922 7.922 8.471 -0.549 RESID 472 (R): C 175.258 175.258 176.239 -0.981 RESID 472 (R): CA 55.704 55.704 56.296 -0.592 RESID 472 (R): CB 29.851 29.851 30.961 -1.110 N HA C CA CB H RESID 434 (W): 1.859 ----- -1.512 -1.607 -0.448 -0.451 RESID 435 (D): 1.476 ----- -1.641 -3.949 0.441 -0.087 RESID 436 (T): 3.829 ----- -0.700 -1.174 -0.166 0.528 RESID 437 (E): 0.468 ----- -0.391 -0.202 -1.103 1.064 RESID 438 (S): 0.286 ----- -0.908 -0.631 0.178 0.205 RESID 439 (V): -0.690 ----- -0.277 -0.529 -0.427 0.672 RESID 440 (L): -1.255 ----- 0.274 -0.238 -1.033 -0.255 RESID 441 (A): -1.931 ----- -0.633 0.234 -0.916 0.315 RESID 442 (M): -1.184 ----- -0.152 -1.072 -1.065 -0.065 RESID 443 (W): 0.522 ----- 0.706 1.074 0.251 0.342 RESID 444 (V): -3.292 ----- -0.450 0.937 -0.335 1.638 RESID 445 (L): -0.355 ----- -0.628 -0.162 -0.661 0.698 RESID 446 (A): -2.526 ----- -0.769 -0.160 -1.267 0.508 RESID 447 (L): -2.268 ----- -0.605 -0.492 -1.092 0.024 RESID 448 (I): -0.726 ----- -0.781 -0.126 -1.363 0.320 RESID 449 (V): -1.159 ----- 0.745 0.179 -0.963 0.486 RESID 450 (I): 2.326 ----- -1.244 1.450 0.118 0.724 RESID 451 (F): 0.124 ----- -1.000 -1.337 -0.074 0.776 RESID 452 (L): -1.159 ----- -1.061 -0.659 -0.543 0.552 RESID 453 (T): -0.389 ----- -0.608 0.672 -1.791 -0.150 RESID 454 (I): -0.908 ----- -0.881 1.732 -0.311 -0.389 RESID 455 (A): -1.813 ----- -1.129 -0.249 -1.243 -0.318 RESID 456 (V): -2.566 ----- -0.623 0.143 -1.213 0.373 RESID 457 (L): -0.738 ----- 0.407 -0.634 -1.129 0.620 RESID 458 (L): -0.907 ----- -0.164 -0.834 -0.856 0.506 RESID 459 (A): 0.548 ----- 0.315 0.033 -1.419 0.251 RESID 460 (L): -2.642 ----- 0.708 -0.494 -0.964 -0.050 RESID 461 (R): 0.011 ----- 0.178 -1.268 -1.400 0.024 RESID 462 (F): -2.421 ----- -0.477 -0.658 -0.505 0.362 RESID 463 (C): -0.980 ----- -1.063 -1.252 -1.892 -0.431 RESID 464 (G): -1.570 ----- -1.066 -1.004 ----- -0.262 RESID 465 (I): -0.666 ----- 1.134 -0.177 -0.554 -0.290 RESID 466 (Y): 0.497 ----- 0.592 1.160 -0.929 0.424 RESID 467 (G): 1.258 ----- 0.127 0.276 ----- 0.167 RESID 468 (Y): -0.386 ----- 1.280 1.186 -2.808 -0.207 RESID 469 (R): -2.044 ----- 1.080 0.093 -2.616 -0.749 RESID 470 (L): -3.680 ----- -0.111 0.743 -1.827 -0.643 RESID 471 (R): -1.348 ----- ----- 0.133 -2.234 -0.549 RESID 472 (R): ----- ----- -0.981 -0.592 -1.110 ----- DATA CS_STAT_INFO N RMS: 1.701 ppm Count: 38 Average Difference: 0.695 +/- 1.573 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.808 ppm Count: 39 Average Difference: 0.312 +/- 0.756 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 40 Average Difference: 0.231 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 38 Average Difference: 0.948 +/- 0.742 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 38 Average Difference: -0.176 +/- 0.508 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 172.935 1.208 RESID 433 (S): CA 57.715 57.715 58.152 -0.437 RESID 433 (S): CB 63.602 63.602 64.072 -0.470 RESID 434 (W): N 122.746 122.746 121.022 1.724 RESID 434 (W): C 175.587 175.587 176.003 -0.416 RESID 434 (W): CA 56.604 56.604 57.027 -0.423 RESID 434 (W): CB 29.269 29.269 30.942 -1.673 RESID 434 (W): H 8.283 8.283 8.237 0.046 RESID 435 (D): N 121.374 121.374 124.533 -3.159 RESID 435 (D): C 176.543 176.543 177.232 -0.689 RESID 435 (D): CA 53.562 53.562 53.533 0.029 RESID 435 (D): CB 40.854 40.854 42.059 -1.205 RESID 435 (D): H 8.219 8.219 8.740 -0.521 RESID 436 (T): N 116.111 116.111 117.105 -0.994 RESID 436 (T): C 175.651 175.651 176.323 -0.672 RESID 436 (T): CA 65.015 65.015 64.697 0.318 RESID 436 (T): CB 68.416 68.416 69.056 -0.640 RESID 436 (T): H 8.251 8.251 8.671 -0.420 RESID 437 (E): N 121.374 121.374 121.183 0.191 RESID 437 (E): C 177.988 177.988 178.879 -0.891 RESID 437 (E): CA 59.513 59.513 59.629 -0.116 RESID 437 (E): CB 28.370 28.370 28.624 -0.254 RESID 437 (E): H 8.897 8.897 8.866 0.031 RESID 438 (S): N 115.658 115.658 115.475 0.183 RESID 438 (S): C 175.832 175.832 176.818 -0.986 RESID 438 (S): CA 60.889 60.889 61.458 -0.569 RESID 438 (S): CB 62.491 62.491 62.796 -0.305 RESID 438 (S): H 8.018 8.018 7.631 0.387 RESID 439 (V): N 122.608 122.608 122.521 0.087 RESID 439 (V): C 177.743 177.743 178.097 -0.354 RESID 439 (V): CA 65.861 65.861 65.756 0.105 RESID 439 (V): CB 30.698 30.698 31.349 -0.651 RESID 439 (V): H 7.908 7.908 7.424 0.484 RESID 440 (L): N 120.077 120.077 120.751 -0.674 RESID 440 (L): C 178.466 178.466 178.078 0.388 RESID 440 (L): CA 57.953 57.953 58.184 -0.231 RESID 440 (L): CB 40.378 40.378 41.755 -1.377 RESID 440 (L): H 8.171 8.171 8.319 -0.148 RESID 441 (A): N 119.465 119.465 120.975 -1.510 RESID 441 (A): C 178.986 178.986 179.410 -0.424 RESID 441 (A): CA 55.122 55.122 54.683 0.439 RESID 441 (A): CB 17.367 17.367 18.126 -0.759 RESID 441 (A): H 8.090 8.090 7.821 0.269 RESID 442 (M): N 116.111 116.111 116.740 -0.629 RESID 442 (M): C 178.073 178.073 177.716 0.357 RESID 442 (M): CA 58.217 58.217 59.178 -0.961 RESID 442 (M): CB 31.597 31.597 32.447 -0.850 RESID 442 (M): H 7.875 7.875 7.486 0.389 RESID 443 (W): N 119.802 119.802 118.295 1.507 RESID 443 (W): C 178.445 178.445 177.743 0.702 RESID 443 (W): CA 60.624 60.624 59.098 1.526 RESID 443 (W): CB 28.899 28.899 28.212 0.687 RESID 443 (W): H 8.196 8.196 7.335 0.861 RESID 444 (V): N 118.509 118.509 121.802 -3.293 RESID 444 (V): C 177.563 177.563 178.014 -0.451 RESID 444 (V): CA 66.866 66.866 66.078 0.788 RESID 444 (V): CB 30.221 30.221 30.430 -0.208 RESID 444 (V): H 8.353 8.353 6.405 1.948 RESID 445 (L): N 119.328 119.328 120.802 -1.474 RESID 445 (L): C 178.168 178.168 178.302 -0.134 RESID 445 (L): CA 57.979 57.979 57.835 0.144 RESID 445 (L): CB 40.431 40.431 41.172 -0.741 RESID 445 (L): H 8.233 8.233 7.371 0.862 RESID 446 (A): N 120.009 120.009 121.940 -1.931 RESID 446 (A): C 179.071 179.071 179.789 -0.718 RESID 446 (A): CA 55.096 55.096 55.181 -0.085 RESID 446 (A): CB 16.996 16.996 18.203 -1.208 RESID 446 (A): H 8.402 8.402 7.829 0.573 RESID 447 (L): N 117.136 117.136 119.364 -2.228 RESID 447 (L): C 178.678 178.678 179.164 -0.486 RESID 447 (L): CA 57.767 57.767 57.925 -0.158 RESID 447 (L): CB 40.378 40.378 41.911 -1.533 RESID 447 (L): H 8.244 8.244 8.179 0.065 RESID 448 (I): N 119.121 119.121 119.820 -0.699 RESID 448 (I): C 177.574 177.574 178.227 -0.653 RESID 448 (I): CA 65.702 65.702 65.702 0.000 RESID 448 (I): CB 36.464 36.464 37.734 -1.270 RESID 448 (I): H 8.286 8.286 7.845 0.441 RESID 449 (V): N 119.052 119.052 119.959 -0.907 RESID 449 (V): C 179.135 179.135 178.281 0.854 RESID 449 (V): CA 67.051 67.051 66.860 0.191 RESID 449 (V): CB 30.175 30.175 31.166 -0.991 RESID 449 (V): H 8.327 8.327 7.792 0.535 RESID 450 (I): N 123.014 123.014 120.719 2.295 RESID 450 (I): C 177.074 177.074 177.952 -0.878 RESID 450 (I): CA 65.594 65.594 65.505 0.089 RESID 450 (I): CB 36.594 36.594 37.626 -1.032 RESID 450 (I): H 8.670 8.670 7.906 0.764 RESID 451 (F): N 119.392 119.392 118.780 0.612 RESID 451 (F): C 177.297 177.297 177.976 -0.679 RESID 451 (F): CA 61.389 61.389 62.534 -1.145 RESID 451 (F): CB 37.970 37.970 38.312 -0.342 RESID 451 (F): H 8.651 8.651 8.034 0.617 RESID 452 (L): N 118.367 118.367 119.376 -1.009 RESID 452 (L): C 177.967 177.967 179.049 -1.082 RESID 452 (L): CA 57.606 57.606 58.179 -0.573 RESID 452 (L): CB 40.924 40.924 41.458 -0.534 RESID 452 (L): H 8.731 8.731 8.017 0.714 RESID 453 (T): N 116.173 116.173 116.255 -0.082 RESID 453 (T): C 176.220 176.220 176.680 -0.460 RESID 453 (T): CA 67.919 67.919 67.044 0.875 RESID 453 (T): CB 67.006 67.006 68.532 -1.526 RESID 453 (T): H 8.104 8.104 8.153 -0.049 RESID 454 (I): N 120.077 120.077 118.433 1.644 RESID 454 (I): C 176.915 176.915 177.278 -0.363 RESID 454 (I): CA 65.041 65.041 64.781 0.260 RESID 454 (I): CB 36.464 36.464 37.206 -0.742 RESID 454 (I): H 8.043 8.043 7.906 0.137 RESID 455 (A): N 121.174 121.174 123.593 -2.419 RESID 455 (A): C 178.806 178.806 179.617 -0.811 RESID 455 (A): CA 55.346 55.346 55.386 -0.040 RESID 455 (A): CB 16.890 16.890 18.091 -1.201 RESID 455 (A): H 8.265 8.265 8.251 0.014 RESID 456 (V): N 116.661 116.661 118.877 -2.216 RESID 456 (V): C 177.489 177.489 178.281 -0.792 RESID 456 (V): CA 66.494 66.494 66.862 -0.368 RESID 456 (V): CB 30.226 30.226 31.845 -1.619 RESID 456 (V): H 8.211 8.211 7.768 0.443 RESID 457 (L): N 119.465 119.465 120.050 -0.585 RESID 457 (L): C 179.517 179.517 179.136 0.381 RESID 457 (L): CA 58.056 58.056 58.034 0.022 RESID 457 (L): CB 40.414 40.414 41.558 -1.144 RESID 457 (L): H 8.150 8.150 7.457 0.693 RESID 458 (L): N 118.436 118.436 119.202 -0.766 RESID 458 (L): C 178.891 178.891 179.072 -0.181 RESID 458 (L): CA 57.395 57.395 57.993 -0.598 RESID 458 (L): CB 40.484 40.484 41.470 -0.986 RESID 458 (L): H 8.542 8.542 8.143 0.399 RESID 459 (A): N 122.337 122.337 121.658 0.679 RESID 459 (A): C 179.793 179.793 179.420 0.373 RESID 459 (A): CA 55.122 55.122 55.036 0.086 RESID 459 (A): CB 17.208 17.208 18.619 -1.411 RESID 459 (A): H 8.401 8.401 8.159 0.242 RESID 460 (L): N 117.961 117.961 120.734 -2.773 RESID 460 (L): C 179.262 179.262 178.471 0.791 RESID 460 (L): CA 57.673 57.673 57.845 -0.172 RESID 460 (L): CB 40.414 40.414 41.416 -1.002 RESID 460 (L): H 8.518 8.518 8.512 0.006 RESID 461 (R): N 119.534 119.534 119.599 -0.065 RESID 461 (R): C 178.625 178.625 178.463 0.162 RESID 461 (R): CA 57.818 57.818 59.122 -1.304 RESID 461 (R): CB 28.443 28.443 29.806 -1.363 RESID 461 (R): H 8.029 8.029 7.921 0.108 RESID 462 (F): N 118.777 118.777 120.930 -2.153 RESID 462 (F): C 177.127 177.127 176.670 0.457 RESID 462 (F): CA 60.624 60.624 61.102 -0.478 RESID 462 (F): CB 38.633 38.633 38.975 -0.342 RESID 462 (F): H 8.460 8.460 7.890 0.570 RESID 463 (C): N 116.386 116.386 116.050 0.336 RESID 463 (C): C 175.980 175.980 177.156 -1.176 RESID 463 (C): CA 61.999 61.999 62.152 -0.153 RESID 463 (C): CB 26.966 26.966 28.313 -1.347 RESID 463 (C): H 8.278 8.278 8.470 -0.192 RESID 464 (G): N 107.774 107.774 109.009 -1.235 RESID 464 (G): C 174.990 174.990 175.557 -0.567 RESID 464 (G): CA 45.944 45.944 46.877 -0.933 RESID 464 (G): H 8.050 8.050 8.216 -0.166 RESID 465 (I): N 119.940 119.940 118.675 1.265 RESID 465 (I): C 176.458 176.458 175.659 0.799 RESID 465 (I): CA 62.423 62.423 61.427 0.996 RESID 465 (I): CB 37.409 37.409 38.424 -1.015 RESID 465 (I): H 7.745 7.745 7.783 -0.038 RESID 466 (Y): N 118.846 118.846 120.303 -1.457 RESID 466 (Y): C 176.150 176.150 176.197 -0.047 RESID 466 (Y): CA 58.429 58.429 58.269 0.161 RESID 466 (Y): CB 37.917 37.917 38.912 -0.995 RESID 466 (Y): H 7.807 7.807 7.268 0.539 RESID 467 (G): N 107.987 107.987 107.027 0.960 RESID 467 (G): C 174.143 174.143 173.719 0.424 RESID 467 (G): CA 45.547 45.547 45.324 0.223 RESID 467 (G): H 7.887 7.887 7.792 0.095 RESID 468 (Y): N 119.878 119.878 120.187 -0.309 RESID 468 (Y): C 175.524 175.524 175.549 -0.025 RESID 468 (Y): CA 58.164 58.164 56.899 1.265 RESID 468 (Y): CB 37.786 37.786 39.704 -1.918 RESID 468 (Y): H 7.867 7.867 8.007 -0.140 RESID 469 (R): N 121.174 121.174 122.888 -1.714 RESID 469 (R): C 175.800 175.800 176.363 -0.563 RESID 469 (R): CA 55.334 55.334 57.696 -2.362 RESID 469 (R): CB 30.035 30.035 30.377 -0.342 RESID 469 (R): H 7.873 7.873 8.660 -0.787 RESID 470 (L): N 121.718 121.718 121.638 0.080 RESID 470 (L): C 176.618 176.618 177.580 -0.962 RESID 470 (L): CA 54.858 54.858 55.294 -0.436 RESID 470 (L): CB 41.331 41.331 41.986 -0.655 RESID 470 (L): H 7.940 7.940 7.911 0.029 RESID 471 (R): N 120.624 120.624 123.412 -2.788 RESID 471 (R): CA 55.308 55.308 58.006 -2.698 RESID 471 (R): CB 30.010 30.010 30.766 -0.756 RESID 471 (R): H 7.922 7.922 8.570 -0.648 RESID 472 (R): C 175.258 175.258 175.836 -0.578 RESID 472 (R): CA 55.704 55.704 55.593 0.112 RESID 472 (R): CB 29.851 29.851 30.813 -0.962 N HA C CA CB H RESID 434 (W): 1.724 ----- -0.416 -0.423 -1.673 0.046 RESID 435 (D): -3.159 ----- -0.689 0.029 -1.205 -0.521 RESID 436 (T): -0.994 ----- -0.672 0.318 -0.640 -0.420 RESID 437 (E): 0.191 ----- -0.891 -0.116 -0.254 0.031 RESID 438 (S): 0.183 ----- -0.986 -0.569 -0.305 0.387 RESID 439 (V): 0.087 ----- -0.354 0.105 -0.651 0.484 RESID 440 (L): -0.674 ----- 0.388 -0.231 -1.377 -0.148 RESID 441 (A): -1.510 ----- -0.424 0.439 -0.759 0.269 RESID 442 (M): -0.629 ----- 0.357 -0.961 -0.850 0.389 RESID 443 (W): 1.507 ----- 0.702 1.526 0.687 0.861 RESID 444 (V): -3.293 ----- -0.451 0.788 -0.208 1.948 RESID 445 (L): -1.474 ----- -0.134 0.144 -0.741 0.862 RESID 446 (A): -1.931 ----- -0.718 -0.085 -1.208 0.573 RESID 447 (L): -2.228 ----- -0.486 -0.158 -1.533 0.065 RESID 448 (I): -0.699 ----- -0.653 0.000 -1.270 0.441 RESID 449 (V): -0.907 ----- 0.854 0.191 -0.991 0.535 RESID 450 (I): 2.295 ----- -0.878 0.089 -1.032 0.764 RESID 451 (F): 0.612 ----- -0.679 -1.145 -0.342 0.617 RESID 452 (L): -1.009 ----- -1.082 -0.573 -0.534 0.714 RESID 453 (T): -0.082 ----- -0.460 0.875 -1.526 -0.049 RESID 454 (I): 1.644 ----- -0.363 0.260 -0.742 0.137 RESID 455 (A): -2.419 ----- -0.811 -0.040 -1.201 0.014 RESID 456 (V): -2.216 ----- -0.792 -0.368 -1.619 0.443 RESID 457 (L): -0.585 ----- 0.381 0.022 -1.144 0.693 RESID 458 (L): -0.766 ----- -0.181 -0.598 -0.986 0.399 RESID 459 (A): 0.679 ----- 0.373 0.086 -1.411 0.242 RESID 460 (L): -2.773 ----- 0.791 -0.172 -1.002 0.006 RESID 461 (R): -0.065 ----- 0.162 -1.304 -1.363 0.108 RESID 462 (F): -2.153 ----- 0.457 -0.478 -0.342 0.570 RESID 463 (C): 0.336 ----- -1.176 -0.153 -1.347 -0.192 RESID 464 (G): -1.235 ----- -0.567 -0.933 ----- -0.166 RESID 465 (I): 1.265 ----- 0.799 0.996 -1.015 -0.038 RESID 466 (Y): -1.457 ----- -0.047 0.161 -0.995 0.539 RESID 467 (G): 0.960 ----- 0.424 0.223 ----- 0.095 RESID 468 (Y): -0.309 ----- -0.025 1.265 -1.918 -0.140 RESID 469 (R): -1.714 ----- -0.563 -2.362 -0.342 -0.787 RESID 470 (L): 0.080 ----- -0.962 -0.436 -0.655 0.029 RESID 471 (R): -2.788 ----- ----- -2.698 -0.756 -0.648 RESID 472 (R): ----- ----- -0.578 0.112 -0.962 ----- DATA CS_STAT_INFO N RMS: 1.568 ppm Count: 38 Average Difference: 0.671 +/- 1.436 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.657 ppm Count: 39 Average Difference: 0.234 +/- 0.622 ppm DATA CS_STAT_INFO CA RMS: 0.815 ppm Count: 40 Average Difference: 0.165 +/- 0.809 ppm DATA CS_STAT_INFO CB RMS: 1.043 ppm Count: 38 Average Difference: 0.913 +/- 0.512 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 38 Average Difference: -0.241 +/- 0.496 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 174.237 -0.094 RESID 433 (S): CA 57.715 57.715 59.868 -2.153 RESID 433 (S): CB 63.602 63.602 63.313 0.289 RESID 434 (W): N 122.746 122.746 120.822 1.924 RESID 434 (W): C 175.587 175.587 175.229 0.358 RESID 434 (W): CA 56.604 56.604 56.498 0.106 RESID 434 (W): CB 29.269 29.269 30.642 -1.373 RESID 434 (W): H 8.283 8.283 7.692 0.591 RESID 435 (D): N 121.374 121.374 124.534 -3.160 RESID 435 (D): C 176.543 176.543 177.464 -0.921 RESID 435 (D): CA 53.562 53.562 52.695 0.867 RESID 435 (D): CB 40.854 40.854 42.046 -1.192 RESID 435 (D): H 8.219 8.219 8.754 -0.535 RESID 436 (T): N 116.111 116.111 118.734 -2.623 RESID 436 (T): C 175.651 175.651 176.161 -0.510 RESID 436 (T): CA 65.015 65.015 65.200 -0.185 RESID 436 (T): CB 68.416 68.416 68.976 -0.560 RESID 436 (T): H 8.251 8.251 8.779 -0.528 RESID 437 (E): N 121.374 121.374 121.824 -0.450 RESID 437 (E): C 177.988 177.988 178.258 -0.270 RESID 437 (E): CA 59.513 59.513 59.532 -0.019 RESID 437 (E): CB 28.370 28.370 29.224 -0.854 RESID 437 (E): H 8.897 8.897 8.023 0.874 RESID 438 (S): N 115.658 115.658 115.120 0.538 RESID 438 (S): C 175.832 175.832 176.721 -0.889 RESID 438 (S): CA 60.889 60.889 61.068 -0.179 RESID 438 (S): CB 62.491 62.491 62.933 -0.442 RESID 438 (S): H 8.018 8.018 7.593 0.425 RESID 439 (V): N 122.608 122.608 121.973 0.635 RESID 439 (V): C 177.743 177.743 178.097 -0.354 RESID 439 (V): CA 65.861 65.861 66.266 -0.405 RESID 439 (V): CB 30.698 30.698 31.498 -0.800 RESID 439 (V): H 7.908 7.908 7.479 0.429 RESID 440 (L): N 120.077 120.077 120.945 -0.868 RESID 440 (L): C 178.466 178.466 178.171 0.295 RESID 440 (L): CA 57.953 57.953 58.181 -0.228 RESID 440 (L): CB 40.378 40.378 41.772 -1.394 RESID 440 (L): H 8.171 8.171 8.460 -0.289 RESID 441 (A): N 119.465 119.465 120.964 -1.499 RESID 441 (A): C 178.986 178.986 179.424 -0.438 RESID 441 (A): CA 55.122 55.122 54.675 0.447 RESID 441 (A): CB 17.367 17.367 18.154 -0.787 RESID 441 (A): H 8.090 8.090 7.757 0.333 RESID 442 (M): N 116.111 116.111 117.237 -1.126 RESID 442 (M): C 178.073 178.073 178.056 0.017 RESID 442 (M): CA 58.217 58.217 59.134 -0.917 RESID 442 (M): CB 31.597 31.597 32.511 -0.914 RESID 442 (M): H 7.875 7.875 7.441 0.434 RESID 443 (W): N 119.802 119.802 118.210 1.592 RESID 443 (W): C 178.445 178.445 177.797 0.648 RESID 443 (W): CA 60.624 60.624 59.273 1.351 RESID 443 (W): CB 28.899 28.899 28.378 0.521 RESID 443 (W): H 8.196 8.196 7.469 0.727 RESID 444 (V): N 118.509 118.509 121.558 -3.049 RESID 444 (V): C 177.563 177.563 178.273 -0.710 RESID 444 (V): CA 66.866 66.866 66.370 0.496 RESID 444 (V): CB 30.221 30.221 30.509 -0.288 RESID 444 (V): H 8.353 8.353 6.363 1.990 RESID 445 (L): N 119.328 119.328 121.045 -1.717 RESID 445 (L): C 178.168 178.168 178.362 -0.194 RESID 445 (L): CA 57.979 57.979 57.874 0.105 RESID 445 (L): CB 40.431 40.431 41.128 -0.697 RESID 445 (L): H 8.233 8.233 7.444 0.789 RESID 446 (A): N 120.009 120.009 121.908 -1.899 RESID 446 (A): C 179.071 179.071 179.836 -0.765 RESID 446 (A): CA 55.096 55.096 55.176 -0.080 RESID 446 (A): CB 16.996 16.996 18.211 -1.215 RESID 446 (A): H 8.402 8.402 7.814 0.588 RESID 447 (L): N 117.136 117.136 119.216 -2.080 RESID 447 (L): C 178.678 178.678 179.145 -0.467 RESID 447 (L): CA 57.767 57.767 57.878 -0.111 RESID 447 (L): CB 40.378 40.378 41.957 -1.579 RESID 447 (L): H 8.244 8.244 8.153 0.091 RESID 448 (I): N 119.121 119.121 119.897 -0.776 RESID 448 (I): C 177.574 177.574 178.169 -0.595 RESID 448 (I): CA 65.702 65.702 65.660 0.042 RESID 448 (I): CB 36.464 36.464 37.728 -1.264 RESID 448 (I): H 8.286 8.286 7.770 0.516 RESID 449 (V): N 119.052 119.052 119.510 -0.458 RESID 449 (V): C 179.135 179.135 178.297 0.838 RESID 449 (V): CA 67.051 67.051 66.644 0.407 RESID 449 (V): CB 30.175 30.175 31.025 -0.850 RESID 449 (V): H 8.327 8.327 7.801 0.526 RESID 450 (I): N 123.014 123.014 120.563 2.451 RESID 450 (I): C 177.074 177.074 178.027 -0.953 RESID 450 (I): CA 65.594 65.594 63.904 1.690 RESID 450 (I): CB 36.594 36.594 36.460 0.134 RESID 450 (I): H 8.670 8.670 7.654 1.016 RESID 451 (F): N 119.392 119.392 119.264 0.128 RESID 451 (F): C 177.297 177.297 178.388 -1.091 RESID 451 (F): CA 61.389 61.389 62.728 -1.339 RESID 451 (F): CB 37.970 37.970 38.115 -0.145 RESID 451 (F): H 8.651 8.651 7.856 0.795 RESID 452 (L): N 118.367 118.367 119.505 -1.138 RESID 452 (L): C 177.967 177.967 179.165 -1.198 RESID 452 (L): CA 57.606 57.606 58.228 -0.622 RESID 452 (L): CB 40.924 40.924 41.510 -0.585 RESID 452 (L): H 8.731 8.731 8.049 0.682 RESID 453 (T): N 116.173 116.173 116.005 0.168 RESID 453 (T): C 176.220 176.220 176.772 -0.552 RESID 453 (T): CA 67.919 67.919 66.401 1.518 RESID 453 (T): CB 67.006 67.006 68.442 -1.436 RESID 453 (T): H 8.104 8.104 8.384 -0.280 RESID 454 (I): N 120.077 120.077 121.266 -1.189 RESID 454 (I): C 176.915 176.915 176.768 0.147 RESID 454 (I): CA 65.041 65.041 64.176 0.865 RESID 454 (I): CB 36.464 36.464 37.702 -1.238 RESID 454 (I): H 8.043 8.043 8.370 -0.327 RESID 455 (A): N 121.174 121.174 123.019 -1.845 RESID 455 (A): C 178.806 178.806 179.689 -0.883 RESID 455 (A): CA 55.346 55.346 55.515 -0.169 RESID 455 (A): CB 16.890 16.890 18.050 -1.160 RESID 455 (A): H 8.265 8.265 8.275 -0.010 RESID 456 (V): N 116.661 116.661 118.719 -2.058 RESID 456 (V): C 177.489 177.489 178.130 -0.641 RESID 456 (V): CA 66.494 66.494 67.083 -0.589 RESID 456 (V): CB 30.226 30.226 31.390 -1.164 RESID 456 (V): H 8.211 8.211 7.805 0.406 RESID 457 (L): N 119.465 119.465 120.042 -0.577 RESID 457 (L): C 179.517 179.517 179.325 0.192 RESID 457 (L): CA 58.056 58.056 58.134 -0.078 RESID 457 (L): CB 40.414 40.414 41.565 -1.151 RESID 457 (L): H 8.150 8.150 7.481 0.669 RESID 458 (L): N 118.436 118.436 119.273 -0.837 RESID 458 (L): C 178.891 178.891 179.061 -0.170 RESID 458 (L): CA 57.395 57.395 58.024 -0.629 RESID 458 (L): CB 40.484 40.484 41.454 -0.970 RESID 458 (L): H 8.542 8.542 8.065 0.477 RESID 459 (A): N 122.337 122.337 121.683 0.654 RESID 459 (A): C 179.793 179.793 179.452 0.341 RESID 459 (A): CA 55.122 55.122 55.071 0.052 RESID 459 (A): CB 17.208 17.208 18.616 -1.408 RESID 459 (A): H 8.401 8.401 8.107 0.294 RESID 460 (L): N 117.961 117.961 120.547 -2.586 RESID 460 (L): C 179.262 179.262 178.553 0.709 RESID 460 (L): CA 57.673 57.673 58.059 -0.386 RESID 460 (L): CB 40.414 40.414 41.407 -0.994 RESID 460 (L): H 8.518 8.518 8.542 -0.024 RESID 461 (R): N 119.534 119.534 119.488 0.046 RESID 461 (R): C 178.625 178.625 178.565 0.060 RESID 461 (R): CA 57.818 57.818 59.138 -1.320 RESID 461 (R): CB 28.443 28.443 29.855 -1.411 RESID 461 (R): H 8.029 8.029 7.995 0.034 RESID 462 (F): N 118.777 118.777 120.640 -1.863 RESID 462 (F): C 177.127 177.127 178.422 -1.295 RESID 462 (F): CA 60.624 60.624 61.576 -0.952 RESID 462 (F): CB 38.633 38.633 39.109 -0.477 RESID 462 (F): H 8.460 8.460 7.999 0.461 RESID 463 (C): N 116.386 116.386 118.209 -1.823 RESID 463 (C): C 175.980 175.980 177.092 -1.112 RESID 463 (C): CA 61.999 61.999 63.127 -1.128 RESID 463 (C): CB 26.966 26.966 27.135 -0.169 RESID 463 (C): H 8.278 8.278 8.753 -0.475 RESID 464 (G): N 107.774 107.774 109.115 -1.341 RESID 464 (G): C 174.990 174.990 175.487 -0.497 RESID 464 (G): CA 45.944 45.944 46.875 -0.931 RESID 464 (G): H 8.050 8.050 8.215 -0.165 RESID 465 (I): N 119.940 119.940 118.755 1.185 RESID 465 (I): C 176.458 176.458 175.278 1.180 RESID 465 (I): CA 62.423 62.423 61.506 0.917 RESID 465 (I): CB 37.409 37.409 38.183 -0.774 RESID 465 (I): H 7.745 7.745 7.497 0.248 RESID 466 (Y): N 118.846 118.846 119.002 -0.156 RESID 466 (Y): C 176.150 176.150 176.112 0.038 RESID 466 (Y): CA 58.429 58.429 58.239 0.190 RESID 466 (Y): CB 37.917 37.917 39.252 -1.335 RESID 466 (Y): H 7.807 7.807 7.479 0.328 RESID 467 (G): N 107.987 107.987 107.169 0.818 RESID 467 (G): C 174.143 174.143 173.677 0.466 RESID 467 (G): CA 45.547 45.547 45.446 0.102 RESID 467 (G): H 7.887 7.887 7.823 0.064 RESID 468 (Y): N 119.878 119.878 120.043 -0.165 RESID 468 (Y): C 175.524 175.524 175.459 0.065 RESID 468 (Y): CA 58.164 58.164 57.061 1.103 RESID 468 (Y): CB 37.786 37.786 39.853 -2.067 RESID 468 (Y): H 7.867 7.867 8.242 -0.375 RESID 469 (R): N 121.174 121.174 121.960 -0.786 RESID 469 (R): C 175.800 175.800 174.940 0.860 RESID 469 (R): CA 55.334 55.334 56.729 -1.395 RESID 469 (R): CB 30.035 30.035 28.226 1.809 RESID 469 (R): H 7.873 7.873 8.779 -0.906 RESID 470 (L): N 121.718 121.718 118.184 3.534 RESID 470 (L): C 176.618 176.618 177.597 -0.979 RESID 470 (L): CA 54.858 54.858 56.759 -1.901 RESID 470 (L): CB 41.331 41.331 41.723 -0.392 RESID 470 (L): H 7.940 7.940 8.413 -0.473 RESID 471 (R): N 120.624 120.624 119.830 0.794 RESID 471 (R): CA 55.308 55.308 55.498 -0.190 RESID 471 (R): CB 30.010 30.010 30.581 -0.571 RESID 471 (R): H 7.922 7.922 7.986 -0.064 RESID 472 (R): C 175.258 175.258 175.322 -0.064 RESID 472 (R): CA 55.704 55.704 55.280 0.424 RESID 472 (R): CB 29.851 29.851 32.136 -2.285 N HA C CA CB H RESID 434 (W): 1.924 ----- 0.358 0.106 -1.373 0.591 RESID 435 (D): -3.160 ----- -0.921 0.867 -1.192 -0.535 RESID 436 (T): -2.623 ----- -0.510 -0.185 -0.560 -0.528 RESID 437 (E): -0.450 ----- -0.270 -0.019 -0.854 0.874 RESID 438 (S): 0.538 ----- -0.889 -0.179 -0.442 0.425 RESID 439 (V): 0.635 ----- -0.354 -0.405 -0.800 0.429 RESID 440 (L): -0.868 ----- 0.295 -0.228 -1.394 -0.289 RESID 441 (A): -1.499 ----- -0.438 0.447 -0.787 0.333 RESID 442 (M): -1.126 ----- 0.017 -0.917 -0.914 0.434 RESID 443 (W): 1.592 ----- 0.648 1.351 0.521 0.727 RESID 444 (V): -3.049 ----- -0.710 0.496 -0.288 1.990 RESID 445 (L): -1.717 ----- -0.194 0.105 -0.697 0.789 RESID 446 (A): -1.899 ----- -0.765 -0.080 -1.215 0.588 RESID 447 (L): -2.080 ----- -0.467 -0.111 -1.579 0.091 RESID 448 (I): -0.776 ----- -0.595 0.042 -1.264 0.516 RESID 449 (V): -0.458 ----- 0.838 0.407 -0.850 0.526 RESID 450 (I): 2.451 ----- -0.953 1.690 0.134 1.016 RESID 451 (F): 0.128 ----- -1.091 -1.339 -0.145 0.795 RESID 452 (L): -1.138 ----- -1.198 -0.622 -0.585 0.682 RESID 453 (T): 0.168 ----- -0.552 1.518 -1.436 -0.280 RESID 454 (I): -1.189 ----- 0.147 0.865 -1.238 -0.327 RESID 455 (A): -1.845 ----- -0.883 -0.169 -1.160 -0.010 RESID 456 (V): -2.058 ----- -0.641 -0.589 -1.164 0.406 RESID 457 (L): -0.577 ----- 0.192 -0.078 -1.151 0.669 RESID 458 (L): -0.837 ----- -0.170 -0.629 -0.970 0.477 RESID 459 (A): 0.654 ----- 0.341 0.052 -1.408 0.294 RESID 460 (L): -2.586 ----- 0.709 -0.386 -0.994 -0.024 RESID 461 (R): 0.046 ----- 0.060 -1.320 -1.411 0.034 RESID 462 (F): -1.863 ----- -1.295 -0.952 -0.477 0.461 RESID 463 (C): -1.823 ----- -1.112 -1.128 -0.169 -0.475 RESID 464 (G): -1.341 ----- -0.497 -0.931 ----- -0.165 RESID 465 (I): 1.185 ----- 1.180 0.917 -0.774 0.248 RESID 466 (Y): -0.156 ----- 0.038 0.190 -1.335 0.328 RESID 467 (G): 0.818 ----- 0.466 0.102 ----- 0.064 RESID 468 (Y): -0.165 ----- 0.065 1.103 -2.067 -0.375 RESID 469 (R): -0.786 ----- 0.860 -1.395 1.809 -0.906 RESID 470 (L): 3.534 ----- -0.979 -1.901 -0.392 -0.473 RESID 471 (R): 0.794 ----- ----- -0.190 -0.571 -0.064 RESID 472 (R): ----- ----- -0.064 0.424 -2.285 ----- DATA CS_STAT_INFO N RMS: 1.608 ppm Count: 38 Average Difference: 0.568 +/- 1.524 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.671 ppm Count: 39 Average Difference: 0.242 +/- 0.634 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 40 Average Difference: 0.131 +/- 0.877 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 38 Average Difference: 0.821 +/- 0.735 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 38 Average Difference: -0.246 +/- 0.550 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 173.655 0.488 RESID 433 (S): CA 57.715 57.715 57.085 0.630 RESID 433 (S): CB 63.602 63.602 64.283 -0.681 RESID 434 (W): N 122.746 122.746 121.265 1.481 RESID 434 (W): C 175.587 175.587 177.000 -1.413 RESID 434 (W): CA 56.604 56.604 58.856 -2.252 RESID 434 (W): CB 29.269 29.269 30.112 -0.843 RESID 434 (W): H 8.283 8.283 8.792 -0.509 RESID 435 (D): N 121.374 121.374 117.497 3.877 RESID 435 (D): C 176.543 176.543 177.210 -0.667 RESID 435 (D): CA 53.562 53.562 55.430 -1.868 RESID 435 (D): CB 40.854 40.854 38.993 1.861 RESID 435 (D): H 8.219 8.219 8.544 -0.325 RESID 436 (T): N 116.111 116.111 112.175 3.936 RESID 436 (T): C 175.651 175.651 176.421 -0.770 RESID 436 (T): CA 65.015 65.015 65.118 -0.103 RESID 436 (T): CB 68.416 68.416 68.395 0.021 RESID 436 (T): H 8.251 8.251 7.554 0.697 RESID 437 (E): N 121.374 121.374 121.583 -0.209 RESID 437 (E): C 177.988 177.988 178.827 -0.839 RESID 437 (E): CA 59.513 59.513 59.387 0.126 RESID 437 (E): CB 28.370 28.370 29.257 -0.887 RESID 437 (E): H 8.897 8.897 7.825 1.072 RESID 438 (S): N 115.658 115.658 114.904 0.754 RESID 438 (S): C 175.832 175.832 176.686 -0.854 RESID 438 (S): CA 60.889 60.889 61.304 -0.415 RESID 438 (S): CB 62.491 62.491 62.688 -0.197 RESID 438 (S): H 8.018 8.018 7.782 0.236 RESID 439 (V): N 122.608 122.608 119.921 2.687 RESID 439 (V): C 177.743 177.743 177.386 0.357 RESID 439 (V): CA 65.861 65.861 64.588 1.272 RESID 439 (V): CB 30.698 30.698 30.855 -0.157 RESID 439 (V): H 7.908 7.908 7.342 0.566 RESID 440 (L): N 120.077 120.077 120.816 -0.739 RESID 440 (L): C 178.466 178.466 178.609 -0.143 RESID 440 (L): CA 57.953 57.953 57.931 0.022 RESID 440 (L): CB 40.378 40.378 41.288 -0.909 RESID 440 (L): H 8.171 8.171 7.813 0.358 RESID 441 (A): N 119.465 119.465 121.058 -1.593 RESID 441 (A): C 178.986 178.986 179.219 -0.233 RESID 441 (A): CA 55.122 55.122 55.055 0.067 RESID 441 (A): CB 17.367 17.367 18.076 -0.709 RESID 441 (A): H 8.090 8.090 7.509 0.581 RESID 442 (M): N 116.111 116.111 117.022 -0.911 RESID 442 (M): C 178.073 178.073 177.884 0.189 RESID 442 (M): CA 58.217 58.217 58.910 -0.693 RESID 442 (M): CB 31.597 31.597 32.164 -0.568 RESID 442 (M): H 7.875 7.875 7.422 0.453 RESID 443 (W): N 119.802 119.802 117.920 1.882 RESID 443 (W): C 178.445 178.445 177.805 0.640 RESID 443 (W): CA 60.624 60.624 58.938 1.686 RESID 443 (W): CB 28.899 28.899 28.482 0.417 RESID 443 (W): H 8.196 8.196 7.327 0.869 RESID 444 (V): N 118.509 118.509 122.036 -3.527 RESID 444 (V): C 177.563 177.563 177.475 0.088 RESID 444 (V): CA 66.866 66.866 65.519 1.347 RESID 444 (V): CB 30.221 30.221 31.035 -0.814 RESID 444 (V): H 8.353 8.353 6.153 2.200 RESID 445 (L): N 119.328 119.328 120.416 -1.088 RESID 445 (L): C 178.168 178.168 178.179 -0.011 RESID 445 (L): CA 57.979 57.979 57.724 0.255 RESID 445 (L): CB 40.431 40.431 41.215 -0.784 RESID 445 (L): H 8.233 8.233 7.333 0.900 RESID 446 (A): N 120.009 120.009 121.852 -1.843 RESID 446 (A): C 179.071 179.071 179.800 -0.729 RESID 446 (A): CA 55.096 55.096 55.133 -0.037 RESID 446 (A): CB 16.996 16.996 18.160 -1.164 RESID 446 (A): H 8.402 8.402 7.678 0.724 RESID 447 (L): N 117.136 117.136 119.536 -2.400 RESID 447 (L): C 178.678 178.678 179.237 -0.559 RESID 447 (L): CA 57.767 57.767 57.796 -0.029 RESID 447 (L): CB 40.378 40.378 41.852 -1.474 RESID 447 (L): H 8.244 8.244 8.004 0.240 RESID 448 (I): N 119.121 119.121 119.626 -0.505 RESID 448 (I): C 177.574 177.574 178.523 -0.949 RESID 448 (I): CA 65.702 65.702 64.248 1.454 RESID 448 (I): CB 36.464 36.464 36.490 -0.026 RESID 448 (I): H 8.286 8.286 7.797 0.489 RESID 449 (V): N 119.052 119.052 120.206 -1.154 RESID 449 (V): C 179.135 179.135 178.335 0.800 RESID 449 (V): CA 67.051 67.051 66.852 0.199 RESID 449 (V): CB 30.175 30.175 31.211 -1.036 RESID 449 (V): H 8.327 8.327 7.784 0.543 RESID 450 (I): N 123.014 123.014 120.502 2.512 RESID 450 (I): C 177.074 177.074 177.813 -0.739 RESID 450 (I): CA 65.594 65.594 65.424 0.170 RESID 450 (I): CB 36.594 36.594 37.576 -0.982 RESID 450 (I): H 8.670 8.670 7.752 0.918 RESID 451 (F): N 119.392 119.392 118.903 0.489 RESID 451 (F): C 177.297 177.297 178.008 -0.711 RESID 451 (F): CA 61.389 61.389 62.491 -1.102 RESID 451 (F): CB 37.970 37.970 38.340 -0.370 RESID 451 (F): H 8.651 8.651 7.807 0.844 RESID 452 (L): N 118.367 118.367 119.775 -1.408 RESID 452 (L): C 177.967 177.967 179.316 -1.349 RESID 452 (L): CA 57.606 57.606 58.313 -0.707 RESID 452 (L): CB 40.924 40.924 40.663 0.261 RESID 452 (L): H 8.731 8.731 7.938 0.793 RESID 453 (T): N 116.173 116.173 116.614 -0.441 RESID 453 (T): C 176.220 176.220 176.890 -0.670 RESID 453 (T): CA 67.919 67.919 67.297 0.622 RESID 453 (T): CB 67.006 67.006 68.543 -1.537 RESID 453 (T): H 8.104 8.104 8.180 -0.076 RESID 454 (I): N 120.077 120.077 121.157 -1.080 RESID 454 (I): C 176.915 176.915 177.455 -0.540 RESID 454 (I): CA 65.041 65.041 65.278 -0.237 RESID 454 (I): CB 36.464 36.464 37.622 -1.158 RESID 454 (I): H 8.043 8.043 8.310 -0.267 RESID 455 (A): N 121.174 121.174 122.721 -1.547 RESID 455 (A): C 178.806 178.806 179.763 -0.957 RESID 455 (A): CA 55.346 55.346 55.493 -0.147 RESID 455 (A): CB 16.890 16.890 18.088 -1.198 RESID 455 (A): H 8.265 8.265 8.563 -0.298 RESID 456 (V): N 116.661 116.661 118.947 -2.286 RESID 456 (V): C 177.489 177.489 178.225 -0.736 RESID 456 (V): CA 66.494 66.494 66.945 -0.451 RESID 456 (V): CB 30.226 30.226 31.333 -1.107 RESID 456 (V): H 8.211 8.211 7.917 0.294 RESID 457 (L): N 119.465 119.465 120.489 -1.024 RESID 457 (L): C 179.517 179.517 179.304 0.213 RESID 457 (L): CA 58.056 58.056 58.571 -0.515 RESID 457 (L): CB 40.414 40.414 41.438 -1.024 RESID 457 (L): H 8.150 8.150 7.492 0.658 RESID 458 (L): N 118.436 118.436 119.306 -0.870 RESID 458 (L): C 178.891 178.891 179.013 -0.122 RESID 458 (L): CA 57.395 57.395 58.214 -0.819 RESID 458 (L): CB 40.484 40.484 41.331 -0.848 RESID 458 (L): H 8.542 8.542 7.901 0.641 RESID 459 (A): N 122.337 122.337 121.659 0.678 RESID 459 (A): C 179.793 179.793 179.432 0.361 RESID 459 (A): CA 55.122 55.122 55.030 0.092 RESID 459 (A): CB 17.208 17.208 18.607 -1.399 RESID 459 (A): H 8.401 8.401 8.096 0.305 RESID 460 (L): N 117.961 117.961 120.632 -2.671 RESID 460 (L): C 179.262 179.262 178.630 0.632 RESID 460 (L): CA 57.673 57.673 58.015 -0.342 RESID 460 (L): CB 40.414 40.414 41.514 -1.100 RESID 460 (L): H 8.518 8.518 8.472 0.046 RESID 461 (R): N 119.534 119.534 119.338 0.196 RESID 461 (R): C 178.625 178.625 178.251 0.374 RESID 461 (R): CA 57.818 57.818 59.314 -1.496 RESID 461 (R): CB 28.443 28.443 29.774 -1.331 RESID 461 (R): H 8.029 8.029 8.005 0.024 RESID 462 (F): N 118.777 118.777 120.809 -2.032 RESID 462 (F): C 177.127 177.127 176.806 0.321 RESID 462 (F): CA 60.624 60.624 61.136 -0.512 RESID 462 (F): CB 38.633 38.633 38.957 -0.324 RESID 462 (F): H 8.460 8.460 7.852 0.608 RESID 463 (C): N 116.386 116.386 116.292 0.094 RESID 463 (C): C 175.980 175.980 176.450 -0.470 RESID 463 (C): CA 61.999 61.999 62.764 -0.765 RESID 463 (C): CB 26.966 26.966 27.846 -0.880 RESID 463 (C): H 8.278 8.278 8.386 -0.108 RESID 464 (G): N 107.774 107.774 108.787 -1.013 RESID 464 (G): C 174.990 174.990 175.329 -0.339 RESID 464 (G): CA 45.944 45.944 46.675 -0.731 RESID 464 (G): H 8.050 8.050 8.057 -0.007 RESID 465 (I): N 119.940 119.940 118.656 1.284 RESID 465 (I): C 176.458 176.458 175.502 0.956 RESID 465 (I): CA 62.423 62.423 61.414 1.009 RESID 465 (I): CB 37.409 37.409 38.413 -1.004 RESID 465 (I): H 7.745 7.745 7.697 0.048 RESID 466 (Y): N 118.846 118.846 120.405 -1.559 RESID 466 (Y): C 176.150 176.150 175.800 0.350 RESID 466 (Y): CA 58.429 58.429 57.671 0.758 RESID 466 (Y): CB 37.917 37.917 39.270 -1.353 RESID 466 (Y): H 7.807 7.807 7.037 0.770 RESID 467 (G): N 107.987 107.987 106.832 1.155 RESID 467 (G): C 174.143 174.143 174.546 -0.403 RESID 467 (G): CA 45.547 45.547 45.454 0.093 RESID 467 (G): H 7.887 7.887 7.561 0.326 RESID 468 (Y): N 119.878 119.878 117.920 1.958 RESID 468 (Y): C 175.524 175.524 175.823 -0.299 RESID 468 (Y): CA 58.164 58.164 61.092 -2.928 RESID 468 (Y): CB 37.786 37.786 37.017 0.769 RESID 468 (Y): H 7.867 7.867 7.978 -0.111 RESID 469 (R): N 121.174 121.174 120.905 0.269 RESID 469 (R): C 175.800 175.800 176.807 -1.007 RESID 469 (R): CA 55.334 55.334 55.550 -0.216 RESID 469 (R): CB 30.035 30.035 30.885 -0.850 RESID 469 (R): H 7.873 7.873 8.441 -0.568 RESID 470 (L): N 121.718 121.718 123.103 -1.385 RESID 470 (L): C 176.618 176.618 177.997 -1.379 RESID 470 (L): CA 54.858 54.858 56.324 -1.466 RESID 470 (L): CB 41.331 41.331 42.361 -1.030 RESID 470 (L): H 7.940 7.940 8.501 -0.561 RESID 471 (R): N 120.624 120.624 120.885 -0.261 RESID 471 (R): CA 55.308 55.308 56.007 -0.699 RESID 471 (R): CB 30.010 30.010 30.766 -0.756 RESID 471 (R): H 7.922 7.922 7.854 0.068 RESID 472 (R): C 175.258 175.258 176.122 -0.864 RESID 472 (R): CA 55.704 55.704 56.282 -0.578 RESID 472 (R): CB 29.851 29.851 30.893 -1.042 N HA C CA CB H RESID 434 (W): 1.481 ----- -1.413 -2.252 -0.843 -0.509 RESID 435 (D): 3.877 ----- -0.667 -1.868 1.861 -0.325 RESID 436 (T): 3.936 ----- -0.770 -0.103 0.021 0.697 RESID 437 (E): -0.209 ----- -0.839 0.126 -0.887 1.072 RESID 438 (S): 0.754 ----- -0.854 -0.415 -0.197 0.236 RESID 439 (V): 2.687 ----- 0.357 1.272 -0.157 0.566 RESID 440 (L): -0.739 ----- -0.143 0.022 -0.909 0.358 RESID 441 (A): -1.593 ----- -0.233 0.067 -0.709 0.581 RESID 442 (M): -0.911 ----- 0.189 -0.693 -0.568 0.453 RESID 443 (W): 1.882 ----- 0.640 1.686 0.417 0.869 RESID 444 (V): -3.527 ----- 0.088 1.347 -0.814 2.200 RESID 445 (L): -1.088 ----- -0.011 0.255 -0.784 0.900 RESID 446 (A): -1.843 ----- -0.729 -0.037 -1.164 0.724 RESID 447 (L): -2.400 ----- -0.559 -0.029 -1.474 0.240 RESID 448 (I): -0.505 ----- -0.949 1.454 -0.026 0.489 RESID 449 (V): -1.154 ----- 0.800 0.199 -1.036 0.543 RESID 450 (I): 2.512 ----- -0.739 0.170 -0.982 0.918 RESID 451 (F): 0.489 ----- -0.711 -1.102 -0.370 0.844 RESID 452 (L): -1.408 ----- -1.349 -0.707 0.261 0.793 RESID 453 (T): -0.441 ----- -0.670 0.622 -1.537 -0.076 RESID 454 (I): -1.080 ----- -0.540 -0.237 -1.158 -0.267 RESID 455 (A): -1.547 ----- -0.957 -0.147 -1.198 -0.298 RESID 456 (V): -2.286 ----- -0.736 -0.451 -1.107 0.294 RESID 457 (L): -1.024 ----- 0.213 -0.515 -1.024 0.658 RESID 458 (L): -0.870 ----- -0.122 -0.819 -0.848 0.641 RESID 459 (A): 0.678 ----- 0.361 0.092 -1.399 0.305 RESID 460 (L): -2.671 ----- 0.632 -0.342 -1.100 0.046 RESID 461 (R): 0.196 ----- 0.374 -1.496 -1.331 0.024 RESID 462 (F): -2.032 ----- 0.321 -0.512 -0.324 0.608 RESID 463 (C): 0.094 ----- -0.470 -0.765 -0.880 -0.108 RESID 464 (G): -1.013 ----- -0.339 -0.731 ----- -0.007 RESID 465 (I): 1.284 ----- 0.956 1.009 -1.004 0.048 RESID 466 (Y): -1.559 ----- 0.350 0.758 -1.353 0.770 RESID 467 (G): 1.155 ----- -0.403 0.093 ----- 0.326 RESID 468 (Y): 1.958 ----- -0.299 -2.928 0.769 -0.111 RESID 469 (R): 0.269 ----- -1.007 -0.216 -0.850 -0.568 RESID 470 (L): -1.385 ----- -1.379 -1.466 -1.030 -0.561 RESID 471 (R): -0.261 ----- ----- -0.699 -0.756 0.068 RESID 472 (R): ----- ----- -0.864 -0.578 -1.042 ----- DATA CS_STAT_INFO N RMS: 1.746 ppm Count: 38 Average Difference: 0.218 +/- 1.755 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.697 ppm Count: 39 Average Difference: 0.307 +/- 0.634 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 40 Average Difference: 0.233 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 38 Average Difference: 0.690 +/- 0.680 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 38 Average Difference: -0.354 +/- 0.543 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 174.373 -0.230 RESID 433 (S): CA 57.715 57.715 57.331 0.384 RESID 433 (S): CB 63.602 63.602 65.500 -1.898 RESID 434 (W): N 122.746 122.746 123.061 -0.315 RESID 434 (W): C 175.587 175.587 176.454 -0.867 RESID 434 (W): CA 56.604 56.604 58.401 -1.797 RESID 434 (W): CB 29.269 29.269 29.695 -0.426 RESID 434 (W): H 8.283 8.283 8.370 -0.087 RESID 435 (D): N 121.374 121.374 119.312 2.062 RESID 435 (D): C 176.543 176.543 176.931 -0.388 RESID 435 (D): CA 53.562 53.562 53.242 0.320 RESID 435 (D): CB 40.854 40.854 40.914 -0.060 RESID 435 (D): H 8.219 8.219 8.131 0.088 RESID 436 (T): N 116.111 116.111 117.989 -1.878 RESID 436 (T): C 175.651 175.651 175.999 -0.348 RESID 436 (T): CA 65.015 65.015 64.424 0.591 RESID 436 (T): CB 68.416 68.416 69.114 -0.698 RESID 436 (T): H 8.251 8.251 8.659 -0.408 RESID 437 (E): N 121.374 121.374 121.670 -0.296 RESID 437 (E): C 177.988 177.988 178.520 -0.532 RESID 437 (E): CA 59.513 59.513 59.601 -0.088 RESID 437 (E): CB 28.370 28.370 29.519 -1.149 RESID 437 (E): H 8.897 8.897 7.971 0.926 RESID 438 (S): N 115.658 115.658 115.341 0.317 RESID 438 (S): C 175.832 175.832 176.696 -0.864 RESID 438 (S): CA 60.889 60.889 61.480 -0.591 RESID 438 (S): CB 62.491 62.491 62.822 -0.331 RESID 438 (S): H 8.018 8.018 7.688 0.330 RESID 439 (V): N 122.608 122.608 122.665 -0.057 RESID 439 (V): C 177.743 177.743 177.856 -0.113 RESID 439 (V): CA 65.861 65.861 66.450 -0.589 RESID 439 (V): CB 30.698 30.698 31.810 -1.112 RESID 439 (V): H 7.908 7.908 7.207 0.701 RESID 440 (L): N 120.077 120.077 119.408 0.669 RESID 440 (L): C 178.466 178.466 178.577 -0.111 RESID 440 (L): CA 57.953 57.953 57.978 -0.026 RESID 440 (L): CB 40.378 40.378 41.671 -1.293 RESID 440 (L): H 8.171 8.171 8.157 0.014 RESID 441 (A): N 119.465 119.465 121.168 -1.703 RESID 441 (A): C 178.986 178.986 179.337 -0.351 RESID 441 (A): CA 55.122 55.122 54.637 0.485 RESID 441 (A): CB 17.367 17.367 18.108 -0.740 RESID 441 (A): H 8.090 8.090 7.687 0.403 RESID 442 (M): N 116.111 116.111 117.227 -1.116 RESID 442 (M): C 178.073 178.073 178.065 0.008 RESID 442 (M): CA 58.217 58.217 59.144 -0.927 RESID 442 (M): CB 31.597 31.597 32.520 -0.923 RESID 442 (M): H 7.875 7.875 7.434 0.441 RESID 443 (W): N 119.802 119.802 118.159 1.643 RESID 443 (W): C 178.445 178.445 177.674 0.771 RESID 443 (W): CA 60.624 60.624 59.373 1.251 RESID 443 (W): CB 28.899 28.899 28.223 0.676 RESID 443 (W): H 8.196 8.196 7.462 0.734 RESID 444 (V): N 118.509 118.509 121.979 -3.470 RESID 444 (V): C 177.563 177.563 177.918 -0.355 RESID 444 (V): CA 66.866 66.866 65.791 1.075 RESID 444 (V): CB 30.221 30.221 30.894 -0.673 RESID 444 (V): H 8.353 8.353 6.319 2.034 RESID 445 (L): N 119.328 119.328 120.306 -0.978 RESID 445 (L): C 178.168 178.168 178.235 -0.067 RESID 445 (L): CA 57.979 57.979 57.776 0.203 RESID 445 (L): CB 40.431 40.431 41.241 -0.810 RESID 445 (L): H 8.233 8.233 7.358 0.875 RESID 446 (A): N 120.009 120.009 122.197 -2.188 RESID 446 (A): C 179.071 179.071 179.746 -0.675 RESID 446 (A): CA 55.096 55.096 55.297 -0.201 RESID 446 (A): CB 16.996 16.996 18.251 -1.255 RESID 446 (A): H 8.402 8.402 7.823 0.579 RESID 447 (L): N 117.136 117.136 120.078 -2.942 RESID 447 (L): C 178.678 178.678 179.248 -0.570 RESID 447 (L): CA 57.767 57.767 58.481 -0.714 RESID 447 (L): CB 40.378 40.378 41.752 -1.374 RESID 447 (L): H 8.244 8.244 8.475 -0.231 RESID 448 (I): N 119.121 119.121 119.436 -0.315 RESID 448 (I): C 177.574 177.574 178.484 -0.910 RESID 448 (I): CA 65.702 65.702 64.421 1.281 RESID 448 (I): CB 36.464 36.464 36.750 -0.286 RESID 448 (I): H 8.286 8.286 8.152 0.134 RESID 449 (V): N 119.052 119.052 120.297 -1.245 RESID 449 (V): C 179.135 179.135 178.464 0.671 RESID 449 (V): CA 67.051 67.051 67.196 -0.145 RESID 449 (V): CB 30.175 30.175 31.803 -1.628 RESID 449 (V): H 8.327 8.327 7.885 0.442 RESID 450 (I): N 123.014 123.014 120.659 2.355 RESID 450 (I): C 177.074 177.074 177.969 -0.895 RESID 450 (I): CA 65.594 65.594 65.488 0.106 RESID 450 (I): CB 36.594 36.594 37.982 -1.388 RESID 450 (I): H 8.670 8.670 8.055 0.615 RESID 451 (F): N 119.392 119.392 119.061 0.331 RESID 451 (F): C 177.297 177.297 178.015 -0.718 RESID 451 (F): CA 61.389 61.389 62.580 -1.190 RESID 451 (F): CB 37.970 37.970 38.616 -0.646 RESID 451 (F): H 8.651 8.651 8.265 0.386 RESID 452 (L): N 118.367 118.367 119.100 -0.733 RESID 452 (L): C 177.967 177.967 178.938 -0.971 RESID 452 (L): CA 57.606 57.606 58.216 -0.610 RESID 452 (L): CB 40.924 40.924 41.319 -0.395 RESID 452 (L): H 8.731 8.731 7.902 0.829 RESID 453 (T): N 116.173 116.173 116.531 -0.358 RESID 453 (T): C 176.220 176.220 176.744 -0.524 RESID 453 (T): CA 67.919 67.919 67.207 0.712 RESID 453 (T): CB 67.006 67.006 68.636 -1.630 RESID 453 (T): H 8.104 8.104 7.984 0.120 RESID 454 (I): N 120.077 120.077 117.704 2.373 RESID 454 (I): C 176.915 176.915 177.158 -0.243 RESID 454 (I): CA 65.041 65.041 64.279 0.761 RESID 454 (I): CB 36.464 36.464 37.217 -0.753 RESID 454 (I): H 8.043 8.043 7.802 0.241 RESID 455 (A): N 121.174 121.174 123.797 -2.623 RESID 455 (A): C 178.806 178.806 179.463 -0.657 RESID 455 (A): CA 55.346 55.346 55.300 0.046 RESID 455 (A): CB 16.890 16.890 18.075 -1.185 RESID 455 (A): H 8.265 8.265 7.687 0.578 RESID 456 (V): N 116.661 116.661 119.235 -2.574 RESID 456 (V): C 177.489 177.489 178.036 -0.547 RESID 456 (V): CA 66.494 66.494 66.143 0.351 RESID 456 (V): CB 30.226 30.226 31.354 -1.128 RESID 456 (V): H 8.211 8.211 7.587 0.624 RESID 457 (L): N 119.465 119.465 120.041 -0.576 RESID 457 (L): C 179.517 179.517 179.080 0.437 RESID 457 (L): CA 58.056 58.056 58.505 -0.449 RESID 457 (L): CB 40.414 40.414 41.391 -0.976 RESID 457 (L): H 8.150 8.150 7.383 0.767 RESID 458 (L): N 118.436 118.436 119.272 -0.836 RESID 458 (L): C 178.891 178.891 178.993 -0.102 RESID 458 (L): CA 57.395 57.395 58.172 -0.777 RESID 458 (L): CB 40.484 40.484 41.285 -0.801 RESID 458 (L): H 8.542 8.542 7.707 0.835 RESID 459 (A): N 122.337 122.337 121.746 0.591 RESID 459 (A): C 179.793 179.793 179.427 0.366 RESID 459 (A): CA 55.122 55.122 55.000 0.122 RESID 459 (A): CB 17.208 17.208 18.564 -1.356 RESID 459 (A): H 8.401 8.401 8.001 0.400 RESID 460 (L): N 117.961 117.961 120.668 -2.707 RESID 460 (L): C 179.262 179.262 178.671 0.591 RESID 460 (L): CA 57.673 57.673 58.023 -0.350 RESID 460 (L): CB 40.414 40.414 41.466 -1.052 RESID 460 (L): H 8.518 8.518 8.462 0.056 RESID 461 (R): N 119.534 119.534 119.584 -0.050 RESID 461 (R): C 178.625 178.625 178.444 0.181 RESID 461 (R): CA 57.818 57.818 59.103 -1.285 RESID 461 (R): CB 28.443 28.443 29.818 -1.375 RESID 461 (R): H 8.029 8.029 7.970 0.059 RESID 462 (F): N 118.777 118.777 121.195 -2.418 RESID 462 (F): C 177.127 177.127 177.519 -0.392 RESID 462 (F): CA 60.624 60.624 61.230 -0.606 RESID 462 (F): CB 38.633 38.633 39.050 -0.417 RESID 462 (F): H 8.460 8.460 8.032 0.428 RESID 463 (C): N 116.386 116.386 117.505 -1.119 RESID 463 (C): C 175.980 175.980 177.042 -1.062 RESID 463 (C): CA 61.999 61.999 63.109 -1.110 RESID 463 (C): CB 26.966 26.966 28.546 -1.580 RESID 463 (C): H 8.278 8.278 8.645 -0.367 RESID 464 (G): N 107.774 107.774 109.087 -1.313 RESID 464 (G): C 174.990 174.990 176.211 -1.221 RESID 464 (G): CA 45.944 45.944 47.000 -1.056 RESID 464 (G): H 8.050 8.050 8.438 -0.388 RESID 465 (I): N 119.940 119.940 120.574 -0.634 RESID 465 (I): C 176.458 176.458 175.484 0.974 RESID 465 (I): CA 62.423 62.423 61.265 1.158 RESID 465 (I): CB 37.409 37.409 37.955 -0.546 RESID 465 (I): H 7.745 7.745 7.875 -0.130 RESID 466 (Y): N 118.846 118.846 119.812 -0.966 RESID 466 (Y): C 176.150 176.150 176.040 0.110 RESID 466 (Y): CA 58.429 58.429 58.161 0.268 RESID 466 (Y): CB 37.917 37.917 39.896 -1.979 RESID 466 (Y): H 7.807 7.807 7.527 0.280 RESID 467 (G): N 107.987 107.987 106.939 1.048 RESID 467 (G): C 174.143 174.143 174.384 -0.241 RESID 467 (G): CA 45.547 45.547 45.208 0.339 RESID 467 (G): H 7.887 7.887 7.510 0.377 RESID 468 (Y): N 119.878 119.878 121.706 -1.828 RESID 468 (Y): C 175.524 175.524 175.576 -0.052 RESID 468 (Y): CA 58.164 58.164 60.571 -2.407 RESID 468 (Y): CB 37.786 37.786 38.934 -1.148 RESID 468 (Y): H 7.867 7.867 8.008 -0.141 RESID 469 (R): N 121.174 121.174 120.944 0.230 RESID 469 (R): C 175.800 175.800 175.670 0.130 RESID 469 (R): CA 55.334 55.334 55.801 -0.467 RESID 469 (R): CB 30.035 30.035 30.721 -0.686 RESID 469 (R): H 7.873 7.873 8.193 -0.320 RESID 470 (L): N 121.718 121.718 124.202 -2.484 RESID 470 (L): C 176.618 176.618 177.535 -0.917 RESID 470 (L): CA 54.858 54.858 55.091 -0.233 RESID 470 (L): CB 41.331 41.331 42.360 -1.029 RESID 470 (L): H 7.940 7.940 8.283 -0.343 RESID 471 (R): N 120.624 120.624 121.620 -0.996 RESID 471 (R): CA 55.308 55.308 56.487 -1.179 RESID 471 (R): CB 30.010 30.010 29.180 0.830 RESID 471 (R): H 7.922 7.922 8.606 -0.684 RESID 472 (R): C 175.258 175.258 176.930 -1.672 RESID 472 (R): CA 55.704 55.704 57.819 -2.115 RESID 472 (R): CB 29.851 29.851 30.553 -0.702 N HA C CA CB H RESID 434 (W): -0.315 ----- -0.867 -1.797 -0.426 -0.087 RESID 435 (D): 2.062 ----- -0.388 0.320 -0.060 0.088 RESID 436 (T): -1.878 ----- -0.348 0.591 -0.698 -0.408 RESID 437 (E): -0.296 ----- -0.532 -0.088 -1.149 0.926 RESID 438 (S): 0.317 ----- -0.864 -0.591 -0.331 0.330 RESID 439 (V): -0.057 ----- -0.113 -0.589 -1.112 0.701 RESID 440 (L): 0.669 ----- -0.111 -0.026 -1.293 0.014 RESID 441 (A): -1.703 ----- -0.351 0.485 -0.740 0.403 RESID 442 (M): -1.116 ----- 0.008 -0.927 -0.923 0.441 RESID 443 (W): 1.643 ----- 0.771 1.251 0.676 0.734 RESID 444 (V): -3.470 ----- -0.355 1.075 -0.673 2.034 RESID 445 (L): -0.978 ----- -0.067 0.203 -0.810 0.875 RESID 446 (A): -2.188 ----- -0.675 -0.201 -1.255 0.579 RESID 447 (L): -2.942 ----- -0.570 -0.714 -1.374 -0.231 RESID 448 (I): -0.315 ----- -0.910 1.281 -0.286 0.134 RESID 449 (V): -1.245 ----- 0.671 -0.145 -1.628 0.442 RESID 450 (I): 2.355 ----- -0.895 0.106 -1.388 0.615 RESID 451 (F): 0.331 ----- -0.718 -1.190 -0.646 0.386 RESID 452 (L): -0.733 ----- -0.971 -0.610 -0.395 0.829 RESID 453 (T): -0.358 ----- -0.524 0.712 -1.630 0.120 RESID 454 (I): 2.373 ----- -0.243 0.761 -0.753 0.241 RESID 455 (A): -2.623 ----- -0.657 0.046 -1.185 0.578 RESID 456 (V): -2.574 ----- -0.547 0.351 -1.128 0.624 RESID 457 (L): -0.576 ----- 0.437 -0.449 -0.976 0.767 RESID 458 (L): -0.836 ----- -0.102 -0.777 -0.801 0.835 RESID 459 (A): 0.591 ----- 0.366 0.122 -1.356 0.400 RESID 460 (L): -2.707 ----- 0.591 -0.350 -1.052 0.056 RESID 461 (R): -0.050 ----- 0.181 -1.285 -1.375 0.059 RESID 462 (F): -2.418 ----- -0.392 -0.606 -0.417 0.428 RESID 463 (C): -1.119 ----- -1.062 -1.110 -1.580 -0.367 RESID 464 (G): -1.313 ----- -1.221 -1.056 ----- -0.388 RESID 465 (I): -0.634 ----- 0.974 1.158 -0.546 -0.130 RESID 466 (Y): -0.966 ----- 0.110 0.268 -1.979 0.280 RESID 467 (G): 1.048 ----- -0.241 0.339 ----- 0.377 RESID 468 (Y): -1.828 ----- -0.052 -2.407 -1.148 -0.141 RESID 469 (R): 0.230 ----- 0.130 -0.467 -0.686 -0.320 RESID 470 (L): -2.484 ----- -0.917 -0.233 -1.029 -0.343 RESID 471 (R): -0.996 ----- ----- -1.179 0.830 -0.684 RESID 472 (R): ----- ----- -1.672 -2.115 -0.702 ----- DATA CS_STAT_INFO N RMS: 1.618 ppm Count: 38 Average Difference: 0.713 +/- 1.471 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.651 ppm Count: 39 Average Difference: 0.317 +/- 0.576 ppm DATA CS_STAT_INFO CA RMS: 0.900 ppm Count: 40 Average Difference: 0.236 +/- 0.879 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 38 Average Difference: 0.893 +/- 0.598 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 38 Average Difference: -0.295 +/- 0.510 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 176.403 -2.260 RESID 433 (S): CA 57.715 57.715 57.552 0.163 RESID 433 (S): CB 63.602 63.602 64.251 -0.649 RESID 434 (W): N 122.746 122.746 127.027 -4.281 RESID 434 (W): C 175.587 175.587 177.686 -2.099 RESID 434 (W): CA 56.604 56.604 60.084 -3.479 RESID 434 (W): CB 29.269 29.269 29.665 -0.396 RESID 434 (W): H 8.283 8.283 8.714 -0.431 RESID 435 (D): N 121.374 121.374 118.302 3.072 RESID 435 (D): C 176.543 176.543 177.961 -1.418 RESID 435 (D): CA 53.562 53.562 56.469 -2.907 RESID 435 (D): CB 40.854 40.854 39.872 0.982 RESID 435 (D): H 8.219 8.219 7.998 0.221 RESID 436 (T): N 116.111 116.111 116.849 -0.738 RESID 436 (T): C 175.651 175.651 176.235 -0.584 RESID 436 (T): CA 65.015 65.015 66.567 -1.552 RESID 436 (T): CB 68.416 68.416 68.626 -0.210 RESID 436 (T): H 8.251 8.251 7.944 0.307 RESID 437 (E): N 121.374 121.374 121.181 0.193 RESID 437 (E): C 177.988 177.988 178.935 -0.947 RESID 437 (E): CA 59.513 59.513 60.039 -0.526 RESID 437 (E): CB 28.370 28.370 29.281 -0.911 RESID 437 (E): H 8.897 8.897 7.845 1.052 RESID 438 (S): N 115.658 115.658 114.967 0.691 RESID 438 (S): C 175.832 175.832 176.685 -0.853 RESID 438 (S): CA 60.889 60.889 61.574 -0.685 RESID 438 (S): CB 62.491 62.491 62.396 0.095 RESID 438 (S): H 8.018 8.018 7.869 0.149 RESID 439 (V): N 122.608 122.608 122.828 -0.220 RESID 439 (V): C 177.743 177.743 177.837 -0.094 RESID 439 (V): CA 65.861 65.861 66.579 -0.718 RESID 439 (V): CB 30.698 30.698 31.866 -1.168 RESID 439 (V): H 7.908 7.908 7.357 0.551 RESID 440 (L): N 120.077 120.077 119.472 0.605 RESID 440 (L): C 178.466 178.466 178.599 -0.133 RESID 440 (L): CA 57.953 57.953 57.986 -0.033 RESID 440 (L): CB 40.378 40.378 41.684 -1.306 RESID 440 (L): H 8.171 8.171 8.462 -0.291 RESID 441 (A): N 119.465 119.465 121.153 -1.688 RESID 441 (A): C 178.986 178.986 179.318 -0.332 RESID 441 (A): CA 55.122 55.122 54.644 0.478 RESID 441 (A): CB 17.367 17.367 18.118 -0.751 RESID 441 (A): H 8.090 8.090 7.811 0.279 RESID 442 (M): N 116.111 116.111 116.729 -0.618 RESID 442 (M): C 178.073 178.073 177.769 0.304 RESID 442 (M): CA 58.217 58.217 59.191 -0.974 RESID 442 (M): CB 31.597 31.597 32.454 -0.857 RESID 442 (M): H 7.875 7.875 7.433 0.442 RESID 443 (W): N 119.802 119.802 117.906 1.896 RESID 443 (W): C 178.445 178.445 177.755 0.690 RESID 443 (W): CA 60.624 60.624 59.037 1.587 RESID 443 (W): CB 28.899 28.899 28.332 0.567 RESID 443 (W): H 8.196 8.196 7.352 0.844 RESID 444 (V): N 118.509 118.509 121.704 -3.195 RESID 444 (V): C 177.563 177.563 178.337 -0.774 RESID 444 (V): CA 66.866 66.866 66.516 0.350 RESID 444 (V): CB 30.221 30.221 30.747 -0.526 RESID 444 (V): H 8.353 8.353 6.443 1.910 RESID 445 (L): N 119.328 119.328 119.897 -0.569 RESID 445 (L): C 178.168 178.168 179.054 -0.886 RESID 445 (L): CA 57.979 57.979 57.793 0.186 RESID 445 (L): CB 40.431 40.431 40.321 0.110 RESID 445 (L): H 8.233 8.233 7.423 0.810 RESID 446 (A): N 120.009 120.009 122.360 -2.351 RESID 446 (A): C 179.071 179.071 179.994 -0.923 RESID 446 (A): CA 55.096 55.096 55.225 -0.129 RESID 446 (A): CB 16.996 16.996 18.240 -1.244 RESID 446 (A): H 8.402 8.402 7.749 0.653 RESID 447 (L): N 117.136 117.136 119.560 -2.424 RESID 447 (L): C 178.678 178.678 179.208 -0.530 RESID 447 (L): CA 57.767 57.767 57.817 -0.050 RESID 447 (L): CB 40.378 40.378 41.861 -1.483 RESID 447 (L): H 8.244 8.244 8.101 0.143 RESID 448 (I): N 119.121 119.121 119.533 -0.412 RESID 448 (I): C 177.574 177.574 178.540 -0.966 RESID 448 (I): CA 65.702 65.702 64.279 1.423 RESID 448 (I): CB 36.464 36.464 36.372 0.092 RESID 448 (I): H 8.286 8.286 7.716 0.570 RESID 449 (V): N 119.052 119.052 120.167 -1.115 RESID 449 (V): C 179.135 179.135 178.236 0.899 RESID 449 (V): CA 67.051 67.051 66.792 0.259 RESID 449 (V): CB 30.175 30.175 30.985 -0.810 RESID 449 (V): H 8.327 8.327 7.805 0.522 RESID 450 (I): N 123.014 123.014 120.581 2.433 RESID 450 (I): C 177.074 177.074 178.146 -1.072 RESID 450 (I): CA 65.594 65.594 64.139 1.455 RESID 450 (I): CB 36.594 36.594 36.553 0.041 RESID 450 (I): H 8.670 8.670 7.716 0.954 RESID 451 (F): N 119.392 119.392 119.207 0.185 RESID 451 (F): C 177.297 177.297 178.309 -1.012 RESID 451 (F): CA 61.389 61.389 62.694 -1.305 RESID 451 (F): CB 37.970 37.970 38.064 -0.094 RESID 451 (F): H 8.651 8.651 7.942 0.709 RESID 452 (L): N 118.367 118.367 119.705 -1.338 RESID 452 (L): C 177.967 177.967 179.231 -1.264 RESID 452 (L): CA 57.606 57.606 58.357 -0.751 RESID 452 (L): CB 40.924 40.924 41.510 -0.586 RESID 452 (L): H 8.731 8.731 8.257 0.474 RESID 453 (T): N 116.173 116.173 116.654 -0.481 RESID 453 (T): C 176.220 176.220 176.966 -0.746 RESID 453 (T): CA 67.919 67.919 67.221 0.698 RESID 453 (T): CB 67.006 67.006 68.720 -1.714 RESID 453 (T): H 8.104 8.104 8.294 -0.190 RESID 454 (I): N 120.077 120.077 121.356 -1.279 RESID 454 (I): C 176.915 176.915 177.488 -0.573 RESID 454 (I): CA 65.041 65.041 65.133 -0.092 RESID 454 (I): CB 36.464 36.464 37.556 -1.092 RESID 454 (I): H 8.043 8.043 8.464 -0.421 RESID 455 (A): N 121.174 121.174 123.049 -1.875 RESID 455 (A): C 178.806 178.806 179.625 -0.819 RESID 455 (A): CA 55.346 55.346 55.540 -0.194 RESID 455 (A): CB 16.890 16.890 18.082 -1.192 RESID 455 (A): H 8.265 8.265 8.500 -0.235 RESID 456 (V): N 116.661 116.661 119.126 -2.465 RESID 456 (V): C 177.489 177.489 177.970 -0.481 RESID 456 (V): CA 66.494 66.494 66.299 0.195 RESID 456 (V): CB 30.226 30.226 31.417 -1.191 RESID 456 (V): H 8.211 8.211 7.798 0.413 RESID 457 (L): N 119.465 119.465 119.818 -0.353 RESID 457 (L): C 179.517 179.517 179.138 0.379 RESID 457 (L): CA 58.056 58.056 58.145 -0.089 RESID 457 (L): CB 40.414 40.414 41.502 -1.088 RESID 457 (L): H 8.150 8.150 7.453 0.697 RESID 458 (L): N 118.436 118.436 119.195 -0.759 RESID 458 (L): C 178.891 178.891 179.006 -0.115 RESID 458 (L): CA 57.395 57.395 57.964 -0.569 RESID 458 (L): CB 40.484 40.484 41.429 -0.945 RESID 458 (L): H 8.542 8.542 8.032 0.510 RESID 459 (A): N 122.337 122.337 121.724 0.613 RESID 459 (A): C 179.793 179.793 179.387 0.406 RESID 459 (A): CA 55.122 55.122 54.971 0.151 RESID 459 (A): CB 17.208 17.208 18.533 -1.325 RESID 459 (A): H 8.401 8.401 8.045 0.356 RESID 460 (L): N 117.961 117.961 120.590 -2.629 RESID 460 (L): C 179.262 179.262 178.622 0.640 RESID 460 (L): CA 57.673 57.673 57.990 -0.317 RESID 460 (L): CB 40.414 40.414 41.444 -1.030 RESID 460 (L): H 8.518 8.518 8.432 0.086 RESID 461 (R): N 119.534 119.534 119.590 -0.056 RESID 461 (R): C 178.625 178.625 178.375 0.250 RESID 461 (R): CA 57.818 57.818 59.076 -1.258 RESID 461 (R): CB 28.443 28.443 29.791 -1.348 RESID 461 (R): H 8.029 8.029 7.897 0.132 RESID 462 (F): N 118.777 118.777 120.286 -1.509 RESID 462 (F): C 177.127 177.127 176.416 0.711 RESID 462 (F): CA 60.624 60.624 60.837 -0.213 RESID 462 (F): CB 38.633 38.633 38.712 -0.079 RESID 462 (F): H 8.460 8.460 8.018 0.442 RESID 463 (C): N 116.386 116.386 116.768 -0.382 RESID 463 (C): C 175.980 175.980 176.546 -0.566 RESID 463 (C): CA 61.999 61.999 61.639 0.360 RESID 463 (C): CB 26.966 26.966 28.279 -1.313 RESID 463 (C): H 8.278 8.278 8.469 -0.191 RESID 464 (G): N 107.774 107.774 108.882 -1.108 RESID 464 (G): C 174.990 174.990 176.341 -1.351 RESID 464 (G): CA 45.944 45.944 46.977 -1.033 RESID 464 (G): H 8.050 8.050 8.421 -0.371 RESID 465 (I): N 119.940 119.940 119.941 -0.001 RESID 465 (I): C 176.458 176.458 175.704 0.754 RESID 465 (I): CA 62.423 62.423 62.254 0.169 RESID 465 (I): CB 37.409 37.409 38.328 -0.919 RESID 465 (I): H 7.745 7.745 8.170 -0.425 RESID 466 (Y): N 118.846 118.846 118.452 0.394 RESID 466 (Y): C 176.150 176.150 175.957 0.193 RESID 466 (Y): CA 58.429 58.429 56.805 1.624 RESID 466 (Y): CB 37.917 37.917 38.346 -0.429 RESID 466 (Y): H 7.807 7.807 7.295 0.512 RESID 467 (G): N 107.987 107.987 107.174 0.813 RESID 467 (G): C 174.143 174.143 175.100 -0.957 RESID 467 (G): CA 45.547 45.547 45.734 -0.187 RESID 467 (G): H 7.887 7.887 7.526 0.361 RESID 468 (Y): N 119.878 119.878 120.554 -0.676 RESID 468 (Y): C 175.524 175.524 176.588 -1.064 RESID 468 (Y): CA 58.164 58.164 61.383 -3.219 RESID 468 (Y): CB 37.786 37.786 38.664 -0.878 RESID 468 (Y): H 7.867 7.867 8.282 -0.415 RESID 469 (R): N 121.174 121.174 117.578 3.596 RESID 469 (R): C 175.800 175.800 176.140 -0.340 RESID 469 (R): CA 55.334 55.334 57.700 -2.366 RESID 469 (R): CB 30.035 30.035 30.585 -0.551 RESID 469 (R): H 7.873 7.873 8.400 -0.527 RESID 470 (L): N 121.718 121.718 116.856 4.862 RESID 470 (L): C 176.618 176.618 176.828 -0.210 RESID 470 (L): CA 54.858 54.858 56.324 -1.466 RESID 470 (L): CB 41.331 41.331 40.745 0.587 RESID 470 (L): H 7.940 7.940 7.997 -0.057 RESID 471 (R): N 120.624 120.624 120.930 -0.306 RESID 471 (R): CA 55.308 55.308 55.306 0.002 RESID 471 (R): CB 30.010 30.010 31.110 -1.100 RESID 471 (R): H 7.922 7.922 8.208 -0.286 RESID 472 (R): C 175.258 175.258 175.428 -0.170 RESID 472 (R): CA 55.704 55.704 55.806 -0.102 RESID 472 (R): CB 29.851 29.851 31.382 -1.531 N HA C CA CB H RESID 434 (W): -4.281 ----- -2.099 -3.479 -0.396 -0.431 RESID 435 (D): 3.072 ----- -1.418 -2.907 0.982 0.221 RESID 436 (T): -0.738 ----- -0.584 -1.552 -0.210 0.307 RESID 437 (E): 0.193 ----- -0.947 -0.526 -0.911 1.052 RESID 438 (S): 0.691 ----- -0.853 -0.685 0.095 0.149 RESID 439 (V): -0.220 ----- -0.094 -0.718 -1.168 0.551 RESID 440 (L): 0.605 ----- -0.133 -0.033 -1.306 -0.291 RESID 441 (A): -1.688 ----- -0.332 0.478 -0.751 0.279 RESID 442 (M): -0.618 ----- 0.304 -0.974 -0.857 0.442 RESID 443 (W): 1.896 ----- 0.690 1.587 0.567 0.844 RESID 444 (V): -3.195 ----- -0.774 0.350 -0.526 1.910 RESID 445 (L): -0.569 ----- -0.886 0.186 0.110 0.810 RESID 446 (A): -2.351 ----- -0.923 -0.129 -1.244 0.653 RESID 447 (L): -2.424 ----- -0.530 -0.050 -1.483 0.143 RESID 448 (I): -0.412 ----- -0.966 1.423 0.092 0.570 RESID 449 (V): -1.115 ----- 0.899 0.259 -0.810 0.522 RESID 450 (I): 2.433 ----- -1.072 1.455 0.041 0.954 RESID 451 (F): 0.185 ----- -1.012 -1.305 -0.094 0.709 RESID 452 (L): -1.338 ----- -1.264 -0.751 -0.586 0.474 RESID 453 (T): -0.481 ----- -0.746 0.698 -1.714 -0.190 RESID 454 (I): -1.279 ----- -0.573 -0.092 -1.092 -0.421 RESID 455 (A): -1.875 ----- -0.819 -0.194 -1.192 -0.235 RESID 456 (V): -2.465 ----- -0.481 0.195 -1.191 0.413 RESID 457 (L): -0.353 ----- 0.379 -0.089 -1.088 0.697 RESID 458 (L): -0.759 ----- -0.115 -0.569 -0.945 0.510 RESID 459 (A): 0.613 ----- 0.406 0.151 -1.325 0.356 RESID 460 (L): -2.629 ----- 0.640 -0.317 -1.030 0.086 RESID 461 (R): -0.056 ----- 0.250 -1.258 -1.348 0.132 RESID 462 (F): -1.509 ----- 0.711 -0.213 -0.079 0.442 RESID 463 (C): -0.382 ----- -0.566 0.360 -1.313 -0.191 RESID 464 (G): -1.108 ----- -1.351 -1.033 ----- -0.371 RESID 465 (I): -0.001 ----- 0.754 0.169 -0.919 -0.425 RESID 466 (Y): 0.394 ----- 0.193 1.624 -0.429 0.512 RESID 467 (G): 0.813 ----- -0.957 -0.187 ----- 0.361 RESID 468 (Y): -0.676 ----- -1.064 -3.219 -0.878 -0.415 RESID 469 (R): 3.596 ----- -0.340 -2.366 -0.551 -0.527 RESID 470 (L): 4.862 ----- -0.210 -1.466 0.587 -0.057 RESID 471 (R): -0.306 ----- ----- 0.002 -1.100 -0.286 RESID 472 (R): ----- ----- -0.170 -0.102 -1.531 ----- DATA CS_STAT_INFO N RMS: 1.837 ppm Count: 38 Average Difference: 0.355 +/- 1.826 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 39 Average Difference: 0.470 +/- 0.756 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 40 Average Difference: 0.378 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 0.940 ppm Count: 38 Average Difference: 0.691 +/- 0.646 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 38 Average Difference: -0.270 +/- 0.516 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 174.691 -0.548 RESID 433 (S): CA 57.715 57.715 59.714 -1.999 RESID 433 (S): CB 63.602 63.602 63.345 0.257 RESID 434 (W): N 122.746 122.746 122.031 0.715 RESID 434 (W): C 175.587 175.587 175.254 0.333 RESID 434 (W): CA 56.604 56.604 56.462 0.142 RESID 434 (W): CB 29.269 29.269 30.587 -1.318 RESID 434 (W): H 8.283 8.283 7.576 0.707 RESID 435 (D): N 121.374 121.374 122.144 -0.770 RESID 435 (D): C 176.543 176.543 177.405 -0.862 RESID 435 (D): CA 53.562 53.562 54.255 -0.693 RESID 435 (D): CB 40.854 40.854 42.465 -1.611 RESID 435 (D): H 8.219 8.219 8.556 -0.337 RESID 436 (T): N 116.111 116.111 116.016 0.095 RESID 436 (T): C 175.651 175.651 176.274 -0.623 RESID 436 (T): CA 65.015 65.015 64.972 0.043 RESID 436 (T): CB 68.416 68.416 69.195 -0.779 RESID 436 (T): H 8.251 8.251 8.421 -0.170 RESID 437 (E): N 121.374 121.374 121.201 0.173 RESID 437 (E): C 177.988 177.988 178.571 -0.583 RESID 437 (E): CA 59.513 59.513 59.671 -0.158 RESID 437 (E): CB 28.370 28.370 29.214 -0.844 RESID 437 (E): H 8.897 8.897 8.803 0.094 RESID 438 (S): N 115.658 115.658 115.164 0.494 RESID 438 (S): C 175.832 175.832 176.846 -1.014 RESID 438 (S): CA 60.889 60.889 61.359 -0.470 RESID 438 (S): CB 62.491 62.491 63.037 -0.546 RESID 438 (S): H 8.018 8.018 7.670 0.348 RESID 439 (V): N 122.608 122.608 121.889 0.719 RESID 439 (V): C 177.743 177.743 178.214 -0.471 RESID 439 (V): CA 65.861 65.861 66.552 -0.691 RESID 439 (V): CB 30.698 30.698 31.604 -0.906 RESID 439 (V): H 7.908 7.908 7.360 0.548 RESID 440 (L): N 120.077 120.077 119.640 0.437 RESID 440 (L): C 178.466 178.466 178.631 -0.165 RESID 440 (L): CA 57.953 57.953 58.086 -0.133 RESID 440 (L): CB 40.378 40.378 41.552 -1.174 RESID 440 (L): H 8.171 8.171 8.327 -0.156 RESID 441 (A): N 119.465 119.465 121.165 -1.700 RESID 441 (A): C 178.986 178.986 179.332 -0.346 RESID 441 (A): CA 55.122 55.122 54.637 0.485 RESID 441 (A): CB 17.367 17.367 18.105 -0.738 RESID 441 (A): H 8.090 8.090 7.709 0.381 RESID 442 (M): N 116.111 116.111 117.197 -1.086 RESID 442 (M): C 178.073 178.073 178.061 0.012 RESID 442 (M): CA 58.217 58.217 59.129 -0.912 RESID 442 (M): CB 31.597 31.597 32.492 -0.895 RESID 442 (M): H 7.875 7.875 7.421 0.454 RESID 443 (W): N 119.802 119.802 118.169 1.633 RESID 443 (W): C 178.445 178.445 177.743 0.702 RESID 443 (W): CA 60.624 60.624 59.291 1.333 RESID 443 (W): CB 28.899 28.899 28.361 0.538 RESID 443 (W): H 8.196 8.196 7.456 0.740 RESID 444 (V): N 118.509 118.509 121.539 -3.030 RESID 444 (V): C 177.563 177.563 178.238 -0.675 RESID 444 (V): CA 66.866 66.866 66.726 0.140 RESID 444 (V): CB 30.221 30.221 30.649 -0.428 RESID 444 (V): H 8.353 8.353 6.419 1.934 RESID 445 (L): N 119.328 119.328 119.678 -0.350 RESID 445 (L): C 178.168 178.168 178.810 -0.642 RESID 445 (L): CA 57.979 57.979 58.028 -0.049 RESID 445 (L): CB 40.431 40.431 41.110 -0.679 RESID 445 (L): H 8.233 8.233 7.400 0.833 RESID 446 (A): N 120.009 120.009 122.500 -2.491 RESID 446 (A): C 179.071 179.071 179.718 -0.647 RESID 446 (A): CA 55.096 55.096 55.220 -0.124 RESID 446 (A): CB 16.996 16.996 18.273 -1.277 RESID 446 (A): H 8.402 8.402 7.732 0.670 RESID 447 (L): N 117.136 117.136 119.966 -2.830 RESID 447 (L): C 178.678 178.678 179.167 -0.489 RESID 447 (L): CA 57.767 57.767 58.329 -0.562 RESID 447 (L): CB 40.378 40.378 41.776 -1.398 RESID 447 (L): H 8.244 8.244 8.324 -0.080 RESID 448 (I): N 119.121 119.121 119.820 -0.699 RESID 448 (I): C 177.574 177.574 178.454 -0.880 RESID 448 (I): CA 65.702 65.702 64.603 1.099 RESID 448 (I): CB 36.464 36.464 36.672 -0.208 RESID 448 (I): H 8.286 8.286 8.086 0.200 RESID 449 (V): N 119.052 119.052 119.957 -0.905 RESID 449 (V): C 179.135 179.135 178.793 0.342 RESID 449 (V): CA 67.051 67.051 67.215 -0.164 RESID 449 (V): CB 30.175 30.175 31.244 -1.069 RESID 449 (V): H 8.327 8.327 7.935 0.392 RESID 450 (I): N 123.014 123.014 121.203 1.811 RESID 450 (I): C 177.074 177.074 177.749 -0.675 RESID 450 (I): CA 65.594 65.594 65.459 0.135 RESID 450 (I): CB 36.594 36.594 37.575 -0.981 RESID 450 (I): H 8.670 8.670 7.899 0.771 RESID 451 (F): N 119.392 119.392 118.931 0.461 RESID 451 (F): C 177.297 177.297 178.165 -0.868 RESID 451 (F): CA 61.389 61.389 62.379 -0.990 RESID 451 (F): CB 37.970 37.970 38.285 -0.315 RESID 451 (F): H 8.651 8.651 7.854 0.797 RESID 452 (L): N 118.367 118.367 119.194 -0.827 RESID 452 (L): C 177.967 177.967 179.504 -1.537 RESID 452 (L): CA 57.606 57.606 58.048 -0.442 RESID 452 (L): CB 40.924 40.924 40.647 0.277 RESID 452 (L): H 8.731 8.731 7.893 0.838 RESID 453 (T): N 116.173 116.173 116.588 -0.415 RESID 453 (T): C 176.220 176.220 176.759 -0.539 RESID 453 (T): CA 67.919 67.919 67.222 0.697 RESID 453 (T): CB 67.006 67.006 68.799 -1.793 RESID 453 (T): H 8.104 8.104 8.085 0.019 RESID 454 (I): N 120.077 120.077 121.382 -1.305 RESID 454 (I): C 176.915 176.915 176.767 0.148 RESID 454 (I): CA 65.041 65.041 64.052 0.990 RESID 454 (I): CB 36.464 36.464 37.958 -1.494 RESID 454 (I): H 8.043 8.043 8.407 -0.364 RESID 455 (A): N 121.174 121.174 122.649 -1.475 RESID 455 (A): C 178.806 178.806 179.682 -0.876 RESID 455 (A): CA 55.346 55.346 55.465 -0.118 RESID 455 (A): CB 16.890 16.890 18.023 -1.133 RESID 455 (A): H 8.265 8.265 8.334 -0.069 RESID 456 (V): N 116.661 116.661 118.706 -2.045 RESID 456 (V): C 177.489 177.489 178.046 -0.557 RESID 456 (V): CA 66.494 66.494 66.948 -0.454 RESID 456 (V): CB 30.226 30.226 31.405 -1.179 RESID 456 (V): H 8.211 8.211 7.649 0.562 RESID 457 (L): N 119.465 119.465 120.295 -0.830 RESID 457 (L): C 179.517 179.517 179.421 0.096 RESID 457 (L): CA 58.056 58.056 58.043 0.013 RESID 457 (L): CB 40.414 40.414 41.516 -1.102 RESID 457 (L): H 8.150 8.150 7.379 0.771 RESID 458 (L): N 118.436 118.436 119.636 -1.200 RESID 458 (L): C 178.891 178.891 178.995 -0.104 RESID 458 (L): CA 57.395 57.395 58.282 -0.887 RESID 458 (L): CB 40.484 40.484 41.083 -0.599 RESID 458 (L): H 8.542 8.542 7.870 0.672 RESID 459 (A): N 122.337 122.337 121.629 0.708 RESID 459 (A): C 179.793 179.793 179.508 0.285 RESID 459 (A): CA 55.122 55.122 55.141 -0.019 RESID 459 (A): CB 17.208 17.208 18.601 -1.393 RESID 459 (A): H 8.401 8.401 7.936 0.465 RESID 460 (L): N 117.961 117.961 120.618 -2.657 RESID 460 (L): C 179.262 179.262 178.676 0.586 RESID 460 (L): CA 57.673 57.673 57.973 -0.300 RESID 460 (L): CB 40.414 40.414 41.484 -1.070 RESID 460 (L): H 8.518 8.518 8.487 0.031 RESID 461 (R): N 119.534 119.534 119.657 -0.123 RESID 461 (R): C 178.625 178.625 178.417 0.208 RESID 461 (R): CA 57.818 57.818 59.150 -1.332 RESID 461 (R): CB 28.443 28.443 29.791 -1.348 RESID 461 (R): H 8.029 8.029 8.031 -0.002 RESID 462 (F): N 118.777 118.777 120.946 -2.169 RESID 462 (F): C 177.127 177.127 177.085 0.042 RESID 462 (F): CA 60.624 60.624 61.307 -0.683 RESID 462 (F): CB 38.633 38.633 38.995 -0.362 RESID 462 (F): H 8.460 8.460 7.878 0.582 RESID 463 (C): N 116.386 116.386 116.589 -0.203 RESID 463 (C): C 175.980 175.980 177.172 -1.192 RESID 463 (C): CA 61.999 61.999 63.807 -1.808 RESID 463 (C): CB 26.966 26.966 28.352 -1.386 RESID 463 (C): H 8.278 8.278 8.418 -0.141 RESID 464 (G): N 107.774 107.774 108.771 -0.997 RESID 464 (G): C 174.990 174.990 175.487 -0.497 RESID 464 (G): CA 45.944 45.944 46.817 -0.873 RESID 464 (G): H 8.050 8.050 8.225 -0.175 RESID 465 (I): N 119.940 119.940 118.709 1.231 RESID 465 (I): C 176.458 176.458 175.608 0.850 RESID 465 (I): CA 62.423 62.423 61.508 0.915 RESID 465 (I): CB 37.409 37.409 38.432 -1.023 RESID 465 (I): H 7.745 7.745 7.928 -0.183 RESID 466 (Y): N 118.846 118.846 119.878 -1.032 RESID 466 (Y): C 176.150 176.150 175.840 0.310 RESID 466 (Y): CA 58.429 58.429 57.560 0.869 RESID 466 (Y): CB 37.917 37.917 38.819 -0.902 RESID 466 (Y): H 7.807 7.807 7.193 0.614 RESID 467 (G): N 107.987 107.987 107.031 0.956 RESID 467 (G): C 174.143 174.143 174.324 -0.181 RESID 467 (G): CA 45.547 45.547 44.797 0.750 RESID 467 (G): H 7.887 7.887 7.415 0.472 RESID 468 (Y): N 119.878 119.878 118.860 1.018 RESID 468 (Y): C 175.524 175.524 174.323 1.201 RESID 468 (Y): CA 58.164 58.164 59.343 -1.179 RESID 468 (Y): CB 37.786 37.786 38.966 -1.180 RESID 468 (Y): H 7.867 7.867 8.099 -0.232 RESID 469 (R): N 121.174 121.174 123.217 -2.043 RESID 469 (R): C 175.800 175.800 175.069 0.731 RESID 469 (R): CA 55.334 55.334 55.278 0.056 RESID 469 (R): CB 30.035 30.035 30.530 -0.496 RESID 469 (R): H 7.873 7.873 7.358 0.515 RESID 470 (L): N 121.718 121.718 123.194 -1.476 RESID 470 (L): C 176.618 176.618 177.633 -1.015 RESID 470 (L): CA 54.858 54.858 53.752 1.106 RESID 470 (L): CB 41.331 41.331 43.029 -1.698 RESID 470 (L): H 7.940 7.940 8.400 -0.460 RESID 471 (R): N 120.624 120.624 122.911 -2.287 RESID 471 (R): CA 55.308 55.308 58.014 -2.706 RESID 471 (R): CB 30.010 30.010 30.531 -0.521 RESID 471 (R): H 7.922 7.922 8.694 -0.772 RESID 472 (R): C 175.258 175.258 175.763 -0.505 RESID 472 (R): CA 55.704 55.704 55.480 0.224 RESID 472 (R): CB 29.851 29.851 31.277 -1.426 N HA C CA CB H RESID 434 (W): 0.715 ----- 0.333 0.142 -1.318 0.707 RESID 435 (D): -0.770 ----- -0.862 -0.693 -1.611 -0.337 RESID 436 (T): 0.095 ----- -0.623 0.043 -0.779 -0.170 RESID 437 (E): 0.173 ----- -0.583 -0.158 -0.844 0.094 RESID 438 (S): 0.494 ----- -1.014 -0.470 -0.546 0.348 RESID 439 (V): 0.719 ----- -0.471 -0.691 -0.906 0.548 RESID 440 (L): 0.437 ----- -0.165 -0.133 -1.174 -0.156 RESID 441 (A): -1.700 ----- -0.346 0.485 -0.738 0.381 RESID 442 (M): -1.086 ----- 0.012 -0.912 -0.895 0.454 RESID 443 (W): 1.633 ----- 0.702 1.333 0.538 0.740 RESID 444 (V): -3.030 ----- -0.675 0.140 -0.428 1.934 RESID 445 (L): -0.350 ----- -0.642 -0.049 -0.679 0.833 RESID 446 (A): -2.491 ----- -0.647 -0.124 -1.277 0.670 RESID 447 (L): -2.830 ----- -0.489 -0.562 -1.398 -0.080 RESID 448 (I): -0.699 ----- -0.880 1.099 -0.208 0.200 RESID 449 (V): -0.905 ----- 0.342 -0.164 -1.069 0.392 RESID 450 (I): 1.811 ----- -0.675 0.135 -0.981 0.771 RESID 451 (F): 0.461 ----- -0.868 -0.990 -0.315 0.797 RESID 452 (L): -0.827 ----- -1.537 -0.442 0.277 0.838 RESID 453 (T): -0.415 ----- -0.539 0.697 -1.793 0.019 RESID 454 (I): -1.305 ----- 0.148 0.990 -1.494 -0.364 RESID 455 (A): -1.475 ----- -0.876 -0.118 -1.133 -0.069 RESID 456 (V): -2.045 ----- -0.557 -0.454 -1.179 0.562 RESID 457 (L): -0.830 ----- 0.096 0.013 -1.102 0.771 RESID 458 (L): -1.200 ----- -0.104 -0.887 -0.599 0.672 RESID 459 (A): 0.708 ----- 0.285 -0.019 -1.393 0.465 RESID 460 (L): -2.657 ----- 0.586 -0.300 -1.070 0.031 RESID 461 (R): -0.123 ----- 0.208 -1.332 -1.348 -0.002 RESID 462 (F): -2.169 ----- 0.042 -0.683 -0.362 0.582 RESID 463 (C): -0.203 ----- -1.192 -1.808 -1.386 -0.141 RESID 464 (G): -0.997 ----- -0.497 -0.873 ----- -0.175 RESID 465 (I): 1.231 ----- 0.850 0.915 -1.023 -0.183 RESID 466 (Y): -1.032 ----- 0.310 0.869 -0.902 0.614 RESID 467 (G): 0.956 ----- -0.181 0.750 ----- 0.472 RESID 468 (Y): 1.018 ----- 1.201 -1.179 -1.180 -0.232 RESID 469 (R): -2.043 ----- 0.731 0.056 -0.496 0.515 RESID 470 (L): -1.476 ----- -1.015 1.106 -1.698 -0.460 RESID 471 (R): -2.287 ----- ----- -2.706 -0.521 -0.772 RESID 472 (R): ----- ----- -0.505 0.224 -1.426 ----- DATA CS_STAT_INFO N RMS: 1.429 ppm Count: 38 Average Difference: 0.645 +/- 1.293 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.668 ppm Count: 39 Average Difference: 0.273 +/- 0.618 ppm DATA CS_STAT_INFO CA RMS: 0.892 ppm Count: 40 Average Difference: 0.219 +/- 0.876 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 38 Average Difference: 0.900 +/- 0.544 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 38 Average Difference: -0.297 +/- 0.508 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 173.269 0.874 RESID 433 (S): CA 57.715 57.715 57.172 0.543 RESID 433 (S): CB 63.602 63.602 64.134 -0.532 RESID 434 (W): N 122.746 122.746 125.284 -2.538 RESID 434 (W): C 175.587 175.587 177.271 -1.684 RESID 434 (W): CA 56.604 56.604 55.530 1.074 RESID 434 (W): CB 29.269 29.269 30.728 -1.459 RESID 434 (W): H 8.283 8.283 8.267 0.016 RESID 435 (D): N 121.374 121.374 121.215 0.159 RESID 435 (D): C 176.543 176.543 176.801 -0.258 RESID 435 (D): CA 53.562 53.562 54.350 -0.788 RESID 435 (D): CB 40.854 40.854 40.330 0.525 RESID 435 (D): H 8.219 8.219 8.857 -0.638 RESID 436 (T): N 116.111 116.111 116.437 -0.326 RESID 436 (T): C 175.651 175.651 176.209 -0.558 RESID 436 (T): CA 65.015 65.015 65.476 -0.461 RESID 436 (T): CB 68.416 68.416 68.481 -0.065 RESID 436 (T): H 8.251 8.251 8.442 -0.191 RESID 437 (E): N 121.374 121.374 121.304 0.070 RESID 437 (E): C 177.988 177.988 178.577 -0.589 RESID 437 (E): CA 59.513 59.513 59.595 -0.082 RESID 437 (E): CB 28.370 28.370 29.154 -0.783 RESID 437 (E): H 8.897 8.897 8.029 0.868 RESID 438 (S): N 115.658 115.658 115.323 0.335 RESID 438 (S): C 175.832 175.832 176.697 -0.865 RESID 438 (S): CA 60.889 60.889 61.493 -0.604 RESID 438 (S): CB 62.491 62.491 62.872 -0.381 RESID 438 (S): H 8.018 8.018 7.607 0.411 RESID 439 (V): N 122.608 122.608 122.093 0.515 RESID 439 (V): C 177.743 177.743 177.801 -0.058 RESID 439 (V): CA 65.861 65.861 66.221 -0.360 RESID 439 (V): CB 30.698 30.698 31.710 -1.012 RESID 439 (V): H 7.908 7.908 7.404 0.504 RESID 440 (L): N 120.077 120.077 120.485 -0.408 RESID 440 (L): C 178.466 178.466 178.038 0.428 RESID 440 (L): CA 57.953 57.953 58.282 -0.329 RESID 440 (L): CB 40.378 40.378 41.864 -1.486 RESID 440 (L): H 8.171 8.171 8.333 -0.162 RESID 441 (A): N 119.465 119.465 121.213 -1.748 RESID 441 (A): C 178.986 178.986 179.560 -0.574 RESID 441 (A): CA 55.122 55.122 54.805 0.317 RESID 441 (A): CB 17.367 17.367 18.270 -0.903 RESID 441 (A): H 8.090 8.090 7.832 0.258 RESID 442 (M): N 116.111 116.111 117.121 -1.010 RESID 442 (M): C 178.073 178.073 178.190 -0.117 RESID 442 (M): CA 58.217 58.217 57.730 0.487 RESID 442 (M): CB 31.597 31.597 31.776 -0.179 RESID 442 (M): H 7.875 7.875 7.538 0.337 RESID 443 (W): N 119.802 119.802 118.926 0.876 RESID 443 (W): C 178.445 178.445 177.886 0.559 RESID 443 (W): CA 60.624 60.624 59.444 1.180 RESID 443 (W): CB 28.899 28.899 28.114 0.785 RESID 443 (W): H 8.196 8.196 7.565 0.631 RESID 444 (V): N 118.509 118.509 121.827 -3.318 RESID 444 (V): C 177.563 177.563 178.073 -0.510 RESID 444 (V): CA 66.866 66.866 65.852 1.014 RESID 444 (V): CB 30.221 30.221 30.310 -0.089 RESID 444 (V): H 8.353 8.353 6.473 1.880 RESID 445 (L): N 119.328 119.328 120.819 -1.491 RESID 445 (L): C 178.168 178.168 178.286 -0.118 RESID 445 (L): CA 57.979 57.979 57.875 0.104 RESID 445 (L): CB 40.431 40.431 41.145 -0.714 RESID 445 (L): H 8.233 8.233 7.387 0.846 RESID 446 (A): N 120.009 120.009 122.105 -2.096 RESID 446 (A): C 179.071 179.071 179.753 -0.682 RESID 446 (A): CA 55.096 55.096 55.230 -0.134 RESID 446 (A): CB 16.996 16.996 18.244 -1.248 RESID 446 (A): H 8.402 8.402 7.771 0.631 RESID 447 (L): N 117.136 117.136 119.639 -2.503 RESID 447 (L): C 178.678 178.678 179.076 -0.398 RESID 447 (L): CA 57.767 57.767 58.192 -0.425 RESID 447 (L): CB 40.378 40.378 41.899 -1.521 RESID 447 (L): H 8.244 8.244 8.294 -0.050 RESID 448 (I): N 119.121 119.121 119.870 -0.749 RESID 448 (I): C 177.574 177.574 178.122 -0.548 RESID 448 (I): CA 65.702 65.702 65.855 -0.153 RESID 448 (I): CB 36.464 36.464 37.737 -1.273 RESID 448 (I): H 8.286 8.286 7.996 0.290 RESID 449 (V): N 119.052 119.052 119.829 -0.777 RESID 449 (V): C 179.135 179.135 177.929 1.206 RESID 449 (V): CA 67.051 67.051 67.011 0.040 RESID 449 (V): CB 30.175 30.175 31.321 -1.146 RESID 449 (V): H 8.327 8.327 7.740 0.587 RESID 450 (I): N 123.014 123.014 120.719 2.295 RESID 450 (I): C 177.074 177.074 177.724 -0.650 RESID 450 (I): CA 65.594 65.594 65.444 0.150 RESID 450 (I): CB 36.594 36.594 37.569 -0.975 RESID 450 (I): H 8.670 8.670 7.588 1.082 RESID 451 (F): N 119.392 119.392 118.809 0.583 RESID 451 (F): C 177.297 177.297 178.061 -0.764 RESID 451 (F): CA 61.389 61.389 62.578 -1.189 RESID 451 (F): CB 37.970 37.970 38.317 -0.347 RESID 451 (F): H 8.651 8.651 7.807 0.844 RESID 452 (L): N 118.367 118.367 119.599 -1.232 RESID 452 (L): C 177.967 177.967 179.204 -1.237 RESID 452 (L): CA 57.606 57.606 58.224 -0.618 RESID 452 (L): CB 40.924 40.924 41.511 -0.587 RESID 452 (L): H 8.731 8.731 8.043 0.688 RESID 453 (T): N 116.173 116.173 115.897 0.276 RESID 453 (T): C 176.220 176.220 176.768 -0.548 RESID 453 (T): CA 67.919 67.919 66.373 1.546 RESID 453 (T): CB 67.006 67.006 68.446 -1.440 RESID 453 (T): H 8.104 8.104 8.426 -0.322 RESID 454 (I): N 120.077 120.077 121.283 -1.206 RESID 454 (I): C 176.915 176.915 176.729 0.186 RESID 454 (I): CA 65.041 65.041 64.165 0.876 RESID 454 (I): CB 36.464 36.464 37.706 -1.242 RESID 454 (I): H 8.043 8.043 8.257 -0.214 RESID 455 (A): N 121.174 121.174 122.863 -1.689 RESID 455 (A): C 178.806 178.806 179.696 -0.890 RESID 455 (A): CA 55.346 55.346 55.498 -0.152 RESID 455 (A): CB 16.890 16.890 18.028 -1.138 RESID 455 (A): H 8.265 8.265 8.368 -0.103 RESID 456 (V): N 116.661 116.661 118.703 -2.042 RESID 456 (V): C 177.489 177.489 178.097 -0.608 RESID 456 (V): CA 66.494 66.494 66.826 -0.332 RESID 456 (V): CB 30.226 30.226 31.275 -1.049 RESID 456 (V): H 8.211 8.211 7.763 0.448 RESID 457 (L): N 119.465 119.465 120.267 -0.802 RESID 457 (L): C 179.517 179.517 179.443 0.074 RESID 457 (L): CA 58.056 58.056 58.063 -0.007 RESID 457 (L): CB 40.414 40.414 41.514 -1.100 RESID 457 (L): H 8.150 8.150 7.413 0.737 RESID 458 (L): N 118.436 118.436 119.676 -1.240 RESID 458 (L): C 178.891 178.891 179.004 -0.113 RESID 458 (L): CA 57.395 57.395 58.277 -0.882 RESID 458 (L): CB 40.484 40.484 41.078 -0.594 RESID 458 (L): H 8.542 8.542 7.936 0.606 RESID 459 (A): N 122.337 122.337 121.668 0.669 RESID 459 (A): C 179.793 179.793 179.502 0.291 RESID 459 (A): CA 55.122 55.122 55.145 -0.022 RESID 459 (A): CB 17.208 17.208 18.593 -1.385 RESID 459 (A): H 8.401 8.401 7.975 0.426 RESID 460 (L): N 117.961 117.961 120.581 -2.620 RESID 460 (L): C 179.262 179.262 178.685 0.577 RESID 460 (L): CA 57.673 57.673 57.976 -0.303 RESID 460 (L): CB 40.414 40.414 41.495 -1.081 RESID 460 (L): H 8.518 8.518 8.466 0.052 RESID 461 (R): N 119.534 119.534 119.642 -0.108 RESID 461 (R): C 178.625 178.625 178.434 0.191 RESID 461 (R): CA 57.818 57.818 59.149 -1.331 RESID 461 (R): CB 28.443 28.443 29.811 -1.368 RESID 461 (R): H 8.029 8.029 8.021 0.008 RESID 462 (F): N 118.777 118.777 121.046 -2.269 RESID 462 (F): C 177.127 177.127 177.204 -0.077 RESID 462 (F): CA 60.624 60.624 61.411 -0.787 RESID 462 (F): CB 38.633 38.633 39.002 -0.369 RESID 462 (F): H 8.460 8.460 7.922 0.538 RESID 463 (C): N 116.386 116.386 116.608 -0.222 RESID 463 (C): C 175.980 175.980 177.230 -1.250 RESID 463 (C): CA 61.999 61.999 63.492 -1.493 RESID 463 (C): CB 26.966 26.966 27.921 -0.955 RESID 463 (C): H 8.278 8.278 8.441 -0.163 RESID 464 (G): N 107.774 107.774 109.045 -1.271 RESID 464 (G): C 174.990 174.990 175.585 -0.595 RESID 464 (G): CA 45.944 45.944 46.879 -0.935 RESID 464 (G): H 8.050 8.050 8.252 -0.202 RESID 465 (I): N 119.940 119.940 118.547 1.393 RESID 465 (I): C 176.458 176.458 175.664 0.794 RESID 465 (I): CA 62.423 62.423 61.670 0.752 RESID 465 (I): CB 37.409 37.409 38.376 -0.967 RESID 465 (I): H 7.745 7.745 7.938 -0.193 RESID 466 (Y): N 118.846 118.846 118.806 0.040 RESID 466 (Y): C 176.150 176.150 175.751 0.399 RESID 466 (Y): CA 58.429 58.429 57.779 0.650 RESID 466 (Y): CB 37.917 37.917 38.726 -0.809 RESID 466 (Y): H 7.807 7.807 7.177 0.630 RESID 467 (G): N 107.987 107.987 106.915 1.072 RESID 467 (G): C 174.143 174.143 174.674 -0.531 RESID 467 (G): CA 45.547 45.547 45.107 0.440 RESID 467 (G): H 7.887 7.887 7.492 0.395 RESID 468 (Y): N 119.878 119.878 118.549 1.329 RESID 468 (Y): C 175.524 175.524 174.317 1.207 RESID 468 (Y): CA 58.164 58.164 59.484 -1.320 RESID 468 (Y): CB 37.786 37.786 38.958 -1.172 RESID 468 (Y): H 7.867 7.867 8.269 -0.402 RESID 469 (R): N 121.174 121.174 122.358 -1.184 RESID 469 (R): C 175.800 175.800 175.010 0.790 RESID 469 (R): CA 55.334 55.334 55.272 0.062 RESID 469 (R): CB 30.035 30.035 30.430 -0.395 RESID 469 (R): H 7.873 7.873 7.158 0.715 RESID 470 (L): N 121.718 121.718 122.773 -1.055 RESID 470 (L): C 176.618 176.618 177.069 -0.451 RESID 470 (L): CA 54.858 54.858 54.091 0.767 RESID 470 (L): CB 41.331 41.331 43.314 -1.983 RESID 470 (L): H 7.940 7.940 8.366 -0.426 RESID 471 (R): N 120.624 120.624 123.307 -2.683 RESID 471 (R): CA 55.308 55.308 58.818 -3.510 RESID 471 (R): CB 30.010 30.010 30.490 -0.480 RESID 471 (R): H 7.922 7.922 8.663 -0.741 RESID 472 (R): C 175.258 175.258 177.072 -1.814 RESID 472 (R): CA 55.704 55.704 57.826 -2.122 RESID 472 (R): CB 29.851 29.851 30.503 -0.652 N HA C CA CB H RESID 434 (W): -2.538 ----- -1.684 1.074 -1.459 0.016 RESID 435 (D): 0.159 ----- -0.258 -0.788 0.525 -0.638 RESID 436 (T): -0.326 ----- -0.558 -0.461 -0.065 -0.191 RESID 437 (E): 0.070 ----- -0.589 -0.082 -0.783 0.868 RESID 438 (S): 0.335 ----- -0.865 -0.604 -0.381 0.411 RESID 439 (V): 0.515 ----- -0.058 -0.360 -1.012 0.504 RESID 440 (L): -0.408 ----- 0.428 -0.329 -1.486 -0.162 RESID 441 (A): -1.748 ----- -0.574 0.317 -0.903 0.258 RESID 442 (M): -1.010 ----- -0.117 0.487 -0.179 0.337 RESID 443 (W): 0.876 ----- 0.559 1.180 0.785 0.631 RESID 444 (V): -3.318 ----- -0.510 1.014 -0.089 1.880 RESID 445 (L): -1.491 ----- -0.118 0.104 -0.714 0.846 RESID 446 (A): -2.096 ----- -0.682 -0.134 -1.248 0.631 RESID 447 (L): -2.503 ----- -0.398 -0.425 -1.521 -0.050 RESID 448 (I): -0.749 ----- -0.548 -0.153 -1.273 0.290 RESID 449 (V): -0.777 ----- 1.206 0.040 -1.146 0.587 RESID 450 (I): 2.295 ----- -0.650 0.150 -0.975 1.082 RESID 451 (F): 0.583 ----- -0.764 -1.189 -0.347 0.844 RESID 452 (L): -1.232 ----- -1.237 -0.618 -0.587 0.688 RESID 453 (T): 0.276 ----- -0.548 1.546 -1.440 -0.322 RESID 454 (I): -1.206 ----- 0.186 0.876 -1.242 -0.214 RESID 455 (A): -1.689 ----- -0.890 -0.152 -1.138 -0.103 RESID 456 (V): -2.042 ----- -0.608 -0.332 -1.049 0.448 RESID 457 (L): -0.802 ----- 0.074 -0.007 -1.100 0.737 RESID 458 (L): -1.240 ----- -0.113 -0.882 -0.594 0.606 RESID 459 (A): 0.669 ----- 0.291 -0.022 -1.385 0.426 RESID 460 (L): -2.620 ----- 0.577 -0.303 -1.081 0.052 RESID 461 (R): -0.108 ----- 0.191 -1.331 -1.368 0.008 RESID 462 (F): -2.269 ----- -0.077 -0.787 -0.369 0.538 RESID 463 (C): -0.222 ----- -1.250 -1.493 -0.955 -0.163 RESID 464 (G): -1.271 ----- -0.595 -0.935 ----- -0.202 RESID 465 (I): 1.393 ----- 0.794 0.752 -0.967 -0.193 RESID 466 (Y): 0.040 ----- 0.399 0.650 -0.809 0.630 RESID 467 (G): 1.072 ----- -0.531 0.440 ----- 0.395 RESID 468 (Y): 1.329 ----- 1.207 -1.320 -1.172 -0.402 RESID 469 (R): -1.184 ----- 0.790 0.062 -0.395 0.715 RESID 470 (L): -1.055 ----- -0.451 0.767 -1.983 -0.426 RESID 471 (R): -2.683 ----- ----- -3.510 -0.480 -0.741 RESID 472 (R): ----- ----- -1.814 -2.122 -0.652 ----- DATA CS_STAT_INFO N RMS: 1.483 ppm Count: 38 Average Difference: 0.710 +/- 1.320 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.745 ppm Count: 39 Average Difference: 0.228 +/- 0.718 ppm DATA CS_STAT_INFO CA RMS: 0.971 ppm Count: 40 Average Difference: 0.208 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 38 Average Difference: 0.831 +/- 0.568 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 38 Average Difference: -0.279 +/- 0.533 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 173.848 0.295 RESID 433 (S): CA 57.715 57.715 58.606 -0.891 RESID 433 (S): CB 63.602 63.602 63.837 -0.235 RESID 434 (W): N 122.746 122.746 123.240 -0.494 RESID 434 (W): C 175.587 175.587 176.369 -0.782 RESID 434 (W): CA 56.604 56.604 55.794 0.810 RESID 434 (W): CB 29.269 29.269 29.915 -0.645 RESID 434 (W): H 8.283 8.283 8.287 -0.004 RESID 435 (D): N 121.374 121.374 122.607 -1.233 RESID 435 (D): C 176.543 176.543 177.585 -1.042 RESID 435 (D): CA 53.562 53.562 54.160 -0.598 RESID 435 (D): CB 40.854 40.854 42.474 -1.620 RESID 435 (D): H 8.219 8.219 8.350 -0.131 RESID 436 (T): N 116.111 116.111 115.905 0.206 RESID 436 (T): C 175.651 175.651 176.327 -0.676 RESID 436 (T): CA 65.015 65.015 64.852 0.163 RESID 436 (T): CB 68.416 68.416 69.254 -0.838 RESID 436 (T): H 8.251 8.251 8.471 -0.220 RESID 437 (E): N 121.374 121.374 121.487 -0.113 RESID 437 (E): C 177.988 177.988 178.825 -0.837 RESID 437 (E): CA 59.513 59.513 59.550 -0.037 RESID 437 (E): CB 28.370 28.370 29.181 -0.811 RESID 437 (E): H 8.897 8.897 8.843 0.054 RESID 438 (S): N 115.658 115.658 115.256 0.402 RESID 438 (S): C 175.832 175.832 176.673 -0.841 RESID 438 (S): CA 60.889 60.889 61.453 -0.563 RESID 438 (S): CB 62.491 62.491 62.867 -0.376 RESID 438 (S): H 8.018 8.018 7.667 0.351 RESID 439 (V): N 122.608 122.608 122.035 0.573 RESID 439 (V): C 177.743 177.743 178.046 -0.303 RESID 439 (V): CA 65.861 65.861 65.962 -0.101 RESID 439 (V): CB 30.698 30.698 31.635 -0.937 RESID 439 (V): H 7.908 7.908 7.430 0.478 RESID 440 (L): N 120.077 120.077 120.697 -0.620 RESID 440 (L): C 178.466 178.466 178.066 0.400 RESID 440 (L): CA 57.953 57.953 58.231 -0.278 RESID 440 (L): CB 40.378 40.378 41.754 -1.376 RESID 440 (L): H 8.171 8.171 8.309 -0.138 RESID 441 (A): N 119.465 119.465 121.197 -1.732 RESID 441 (A): C 178.986 178.986 179.590 -0.604 RESID 441 (A): CA 55.122 55.122 54.829 0.293 RESID 441 (A): CB 17.367 17.367 18.223 -0.855 RESID 441 (A): H 8.090 8.090 7.745 0.345 RESID 442 (M): N 116.111 116.111 116.818 -0.707 RESID 442 (M): C 178.073 178.073 178.231 -0.158 RESID 442 (M): CA 58.217 58.217 57.574 0.643 RESID 442 (M): CB 31.597 31.597 31.584 0.013 RESID 442 (M): H 7.875 7.875 7.458 0.417 RESID 443 (W): N 119.802 119.802 119.002 0.800 RESID 443 (W): C 178.445 178.445 177.977 0.468 RESID 443 (W): CA 60.624 60.624 59.222 1.402 RESID 443 (W): CB 28.899 28.899 28.228 0.671 RESID 443 (W): H 8.196 8.196 7.512 0.684 RESID 444 (V): N 118.509 118.509 122.114 -3.605 RESID 444 (V): C 177.563 177.563 177.277 0.286 RESID 444 (V): CA 66.866 66.866 65.245 1.621 RESID 444 (V): CB 30.221 30.221 30.715 -0.494 RESID 444 (V): H 8.353 8.353 6.155 2.198 RESID 445 (L): N 119.328 119.328 120.514 -1.186 RESID 445 (L): C 178.168 178.168 178.144 0.024 RESID 445 (L): CA 57.979 57.979 57.806 0.173 RESID 445 (L): CB 40.431 40.431 41.052 -0.621 RESID 445 (L): H 8.233 8.233 7.249 0.984 RESID 446 (A): N 120.009 120.009 122.056 -2.047 RESID 446 (A): C 179.071 179.071 179.762 -0.691 RESID 446 (A): CA 55.096 55.096 55.234 -0.138 RESID 446 (A): CB 16.996 16.996 18.232 -1.236 RESID 446 (A): H 8.402 8.402 7.679 0.723 RESID 447 (L): N 117.136 117.136 119.935 -2.799 RESID 447 (L): C 178.678 178.678 179.163 -0.485 RESID 447 (L): CA 57.767 57.767 58.379 -0.612 RESID 447 (L): CB 40.378 40.378 41.733 -1.355 RESID 447 (L): H 8.244 8.244 8.160 0.084 RESID 448 (I): N 119.121 119.121 119.364 -0.243 RESID 448 (I): C 177.574 177.574 178.445 -0.871 RESID 448 (I): CA 65.702 65.702 64.247 1.455 RESID 448 (I): CB 36.464 36.464 36.709 -0.245 RESID 448 (I): H 8.286 8.286 7.816 0.470 RESID 449 (V): N 119.052 119.052 120.272 -1.220 RESID 449 (V): C 179.135 179.135 178.375 0.760 RESID 449 (V): CA 67.051 67.051 67.216 -0.165 RESID 449 (V): CB 30.175 30.175 31.770 -1.595 RESID 449 (V): H 8.327 8.327 7.704 0.623 RESID 450 (I): N 123.014 123.014 120.713 2.301 RESID 450 (I): C 177.074 177.074 178.005 -0.931 RESID 450 (I): CA 65.594 65.594 65.504 0.090 RESID 450 (I): CB 36.594 36.594 37.941 -1.347 RESID 450 (I): H 8.670 8.670 7.839 0.831 RESID 451 (F): N 119.392 119.392 119.135 0.257 RESID 451 (F): C 177.297 177.297 177.999 -0.702 RESID 451 (F): CA 61.389 61.389 62.495 -1.106 RESID 451 (F): CB 37.970 37.970 38.443 -0.473 RESID 451 (F): H 8.651 8.651 8.176 0.475 RESID 452 (L): N 118.367 118.367 119.515 -1.148 RESID 452 (L): C 177.967 177.967 179.033 -1.066 RESID 452 (L): CA 57.606 57.606 58.293 -0.687 RESID 452 (L): CB 40.924 40.924 41.367 -0.443 RESID 452 (L): H 8.731 8.731 7.917 0.814 RESID 453 (T): N 116.173 116.173 116.384 -0.211 RESID 453 (T): C 176.220 176.220 176.782 -0.562 RESID 453 (T): CA 67.919 67.919 67.676 0.243 RESID 453 (T): CB 67.006 67.006 68.763 -1.757 RESID 453 (T): H 8.104 8.104 8.083 0.021 RESID 454 (I): N 120.077 120.077 121.071 -0.994 RESID 454 (I): C 176.915 176.915 176.625 0.290 RESID 454 (I): CA 65.041 65.041 63.911 1.130 RESID 454 (I): CB 36.464 36.464 37.853 -1.389 RESID 454 (I): H 8.043 8.043 8.138 -0.095 RESID 455 (A): N 121.174 121.174 122.788 -1.614 RESID 455 (A): C 178.806 178.806 179.635 -0.829 RESID 455 (A): CA 55.346 55.346 55.401 -0.055 RESID 455 (A): CB 16.890 16.890 17.961 -1.071 RESID 455 (A): H 8.265 8.265 8.167 0.098 RESID 456 (V): N 116.661 116.661 119.254 -2.593 RESID 456 (V): C 177.489 177.489 178.095 -0.606 RESID 456 (V): CA 66.494 66.494 66.722 -0.228 RESID 456 (V): CB 30.226 30.226 31.211 -0.985 RESID 456 (V): H 8.211 8.211 7.672 0.539 RESID 457 (L): N 119.465 119.465 120.318 -0.853 RESID 457 (L): C 179.517 179.517 179.642 -0.125 RESID 457 (L): CA 58.056 58.056 58.103 -0.047 RESID 457 (L): CB 40.414 40.414 40.599 -0.185 RESID 457 (L): H 8.150 8.150 7.369 0.781 RESID 458 (L): N 118.436 118.436 120.006 -1.570 RESID 458 (L): C 178.891 178.891 179.024 -0.133 RESID 458 (L): CA 57.395 57.395 58.376 -0.981 RESID 458 (L): CB 40.484 40.484 40.951 -0.467 RESID 458 (L): H 8.542 8.542 7.859 0.683 RESID 459 (A): N 122.337 122.337 121.707 0.630 RESID 459 (A): C 179.793 179.793 179.458 0.335 RESID 459 (A): CA 55.122 55.122 55.103 0.019 RESID 459 (A): CB 17.208 17.208 18.533 -1.325 RESID 459 (A): H 8.401 8.401 7.982 0.419 RESID 460 (L): N 117.961 117.961 120.630 -2.669 RESID 460 (L): C 179.262 179.262 178.678 0.584 RESID 460 (L): CA 57.673 57.673 58.004 -0.331 RESID 460 (L): CB 40.414 40.414 41.470 -1.056 RESID 460 (L): H 8.518 8.518 8.450 0.068 RESID 461 (R): N 119.534 119.534 119.568 -0.034 RESID 461 (R): C 178.625 178.625 178.439 0.186 RESID 461 (R): CA 57.818 57.818 59.121 -1.303 RESID 461 (R): CB 28.443 28.443 29.816 -1.373 RESID 461 (R): H 8.029 8.029 7.969 0.060 RESID 462 (F): N 118.777 118.777 120.002 -1.225 RESID 462 (F): C 177.127 177.127 176.624 0.503 RESID 462 (F): CA 60.624 60.624 60.986 -0.362 RESID 462 (F): CB 38.633 38.633 38.896 -0.263 RESID 462 (F): H 8.460 8.460 7.997 0.463 RESID 463 (C): N 116.386 116.386 116.966 -0.580 RESID 463 (C): C 175.980 175.980 176.593 -0.613 RESID 463 (C): CA 61.999 61.999 62.420 -0.421 RESID 463 (C): CB 26.966 26.966 28.805 -1.839 RESID 463 (C): H 8.278 8.278 8.596 -0.318 RESID 464 (G): N 107.774 107.774 109.108 -1.334 RESID 464 (G): C 174.990 174.990 176.162 -1.172 RESID 464 (G): CA 45.944 45.944 46.999 -1.055 RESID 464 (G): H 8.050 8.050 8.358 -0.308 RESID 465 (I): N 119.940 119.940 120.586 -0.646 RESID 465 (I): C 176.458 176.458 175.413 1.045 RESID 465 (I): CA 62.423 62.423 61.865 0.558 RESID 465 (I): CB 37.409 37.409 38.153 -0.744 RESID 465 (I): H 7.745 7.745 8.019 -0.274 RESID 466 (Y): N 118.846 118.846 120.521 -1.675 RESID 466 (Y): C 176.150 176.150 175.921 0.229 RESID 466 (Y): CA 58.429 58.429 58.034 0.395 RESID 466 (Y): CB 37.917 37.917 39.209 -1.292 RESID 466 (Y): H 7.807 7.807 7.634 0.173 RESID 467 (G): N 107.987 107.987 107.065 0.922 RESID 467 (G): C 174.143 174.143 173.354 0.789 RESID 467 (G): CA 45.547 45.547 45.034 0.513 RESID 467 (G): H 7.887 7.887 7.404 0.483 RESID 468 (Y): N 119.878 119.878 121.777 -1.899 RESID 468 (Y): C 175.524 175.524 175.383 0.141 RESID 468 (Y): CA 58.164 58.164 58.005 0.159 RESID 468 (Y): CB 37.786 37.786 39.499 -1.713 RESID 468 (Y): H 7.867 7.867 7.941 -0.074 RESID 469 (R): N 121.174 121.174 126.466 -5.292 RESID 469 (R): C 175.800 175.800 174.832 0.968 RESID 469 (R): CA 55.334 55.334 55.395 -0.061 RESID 469 (R): CB 30.035 30.035 30.966 -0.931 RESID 469 (R): H 7.873 7.873 7.897 -0.024 RESID 470 (L): N 121.718 121.718 122.823 -1.105 RESID 470 (L): C 176.618 176.618 177.085 -0.467 RESID 470 (L): CA 54.858 54.858 54.078 0.780 RESID 470 (L): CB 41.331 41.331 42.480 -1.149 RESID 470 (L): H 7.940 7.940 8.324 -0.384 RESID 471 (R): N 120.624 120.624 123.843 -3.219 RESID 471 (R): CA 55.308 55.308 55.858 -0.550 RESID 471 (R): CB 30.010 30.010 31.126 -1.116 RESID 471 (R): H 7.922 7.922 8.523 -0.601 RESID 472 (R): C 175.258 175.258 175.578 -0.320 RESID 472 (R): CA 55.704 55.704 55.712 -0.008 RESID 472 (R): CB 29.851 29.851 31.352 -1.500 N HA C CA CB H RESID 434 (W): -0.494 ----- -0.782 0.810 -0.645 -0.004 RESID 435 (D): -1.233 ----- -1.042 -0.598 -1.620 -0.131 RESID 436 (T): 0.206 ----- -0.676 0.163 -0.838 -0.220 RESID 437 (E): -0.113 ----- -0.837 -0.037 -0.811 0.054 RESID 438 (S): 0.402 ----- -0.841 -0.563 -0.376 0.351 RESID 439 (V): 0.573 ----- -0.303 -0.101 -0.937 0.478 RESID 440 (L): -0.620 ----- 0.400 -0.278 -1.376 -0.138 RESID 441 (A): -1.732 ----- -0.604 0.293 -0.855 0.345 RESID 442 (M): -0.707 ----- -0.158 0.643 0.013 0.417 RESID 443 (W): 0.800 ----- 0.468 1.402 0.671 0.684 RESID 444 (V): -3.605 ----- 0.286 1.621 -0.494 2.198 RESID 445 (L): -1.186 ----- 0.024 0.173 -0.621 0.984 RESID 446 (A): -2.047 ----- -0.691 -0.138 -1.236 0.723 RESID 447 (L): -2.799 ----- -0.485 -0.612 -1.355 0.084 RESID 448 (I): -0.243 ----- -0.871 1.455 -0.245 0.470 RESID 449 (V): -1.220 ----- 0.760 -0.165 -1.595 0.623 RESID 450 (I): 2.301 ----- -0.931 0.090 -1.347 0.831 RESID 451 (F): 0.257 ----- -0.702 -1.106 -0.473 0.475 RESID 452 (L): -1.148 ----- -1.066 -0.687 -0.443 0.814 RESID 453 (T): -0.211 ----- -0.562 0.243 -1.757 0.021 RESID 454 (I): -0.994 ----- 0.290 1.130 -1.389 -0.095 RESID 455 (A): -1.614 ----- -0.829 -0.055 -1.071 0.098 RESID 456 (V): -2.593 ----- -0.606 -0.228 -0.985 0.539 RESID 457 (L): -0.853 ----- -0.125 -0.047 -0.185 0.781 RESID 458 (L): -1.570 ----- -0.133 -0.981 -0.467 0.683 RESID 459 (A): 0.630 ----- 0.335 0.019 -1.325 0.419 RESID 460 (L): -2.669 ----- 0.584 -0.331 -1.056 0.068 RESID 461 (R): -0.034 ----- 0.186 -1.303 -1.373 0.060 RESID 462 (F): -1.225 ----- 0.503 -0.362 -0.263 0.463 RESID 463 (C): -0.580 ----- -0.613 -0.421 -1.839 -0.318 RESID 464 (G): -1.334 ----- -1.172 -1.055 ----- -0.308 RESID 465 (I): -0.646 ----- 1.045 0.558 -0.744 -0.274 RESID 466 (Y): -1.675 ----- 0.229 0.395 -1.292 0.173 RESID 467 (G): 0.922 ----- 0.789 0.513 ----- 0.483 RESID 468 (Y): -1.899 ----- 0.141 0.159 -1.713 -0.074 RESID 469 (R): -5.292 ----- 0.968 -0.061 -0.931 -0.024 RESID 470 (L): -1.105 ----- -0.467 0.780 -1.149 -0.384 RESID 471 (R): -3.219 ----- ----- -0.550 -1.116 -0.601 RESID 472 (R): ----- ----- -0.320 -0.008 -1.500 ----- DATA CS_STAT_INFO N RMS: 1.728 ppm Count: 38 Average Difference: 1.015 +/- 1.417 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.644 ppm Count: 39 Average Difference: 0.193 +/- 0.622 ppm DATA CS_STAT_INFO CA RMS: 0.687 ppm Count: 40 Average Difference: 0.003 +/- 0.695 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 38 Average Difference: 0.920 +/- 0.561 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 38 Average Difference: -0.283 +/- 0.507 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 433 (S): C 174.143 174.143 174.964 -0.821 RESID 433 (S): CA 57.715 57.715 57.081 0.634 RESID 433 (S): CB 63.602 63.602 64.036 -0.434 RESID 434 (W): N 122.746 122.746 124.774 -2.028 RESID 434 (W): C 175.587 175.587 176.507 -0.920 RESID 434 (W): CA 56.604 56.604 58.444 -1.840 RESID 434 (W): CB 29.269 29.269 29.827 -0.558 RESID 434 (W): H 8.283 8.283 8.371 -0.088 RESID 435 (D): N 121.374 121.374 115.457 5.917 RESID 435 (D): C 176.543 176.543 177.296 -0.753 RESID 435 (D): CA 53.562 53.562 55.203 -1.641 RESID 435 (D): CB 40.854 40.854 39.039 1.815 RESID 435 (D): H 8.219 8.219 8.069 0.150 RESID 436 (T): N 116.111 116.111 108.600 7.511 RESID 436 (T): C 175.651 175.651 176.201 -0.550 RESID 436 (T): CA 65.015 65.015 64.968 0.048 RESID 436 (T): CB 68.416 68.416 68.879 -0.463 RESID 436 (T): H 8.251 8.251 8.656 -0.405 RESID 437 (E): N 121.374 121.374 122.224 -0.850 RESID 437 (E): C 177.988 177.988 178.490 -0.502 RESID 437 (E): CA 59.513 59.513 59.571 -0.058 RESID 437 (E): CB 28.370 28.370 29.176 -0.806 RESID 437 (E): H 8.897 8.897 8.689 0.208 RESID 438 (S): N 115.658 115.658 115.394 0.264 RESID 438 (S): C 175.832 175.832 176.497 -0.665 RESID 438 (S): CA 60.889 60.889 61.581 -0.692 RESID 438 (S): CB 62.491 62.491 62.586 -0.095 RESID 438 (S): H 8.018 8.018 7.816 0.202 RESID 439 (V): N 122.608 122.608 123.795 -1.187 RESID 439 (V): C 177.743 177.743 177.873 -0.130 RESID 439 (V): CA 65.861 65.861 66.115 -0.254 RESID 439 (V): CB 30.698 30.698 31.157 -0.459 RESID 439 (V): H 7.908 7.908 7.247 0.661 RESID 440 (L): N 120.077 120.077 121.168 -1.091 RESID 440 (L): C 178.466 178.466 178.068 0.398 RESID 440 (L): CA 57.953 57.953 58.159 -0.206 RESID 440 (L): CB 40.378 40.378 41.401 -1.022 RESID 440 (L): H 8.171 8.171 8.135 0.036 RESID 441 (A): N 119.465 119.465 121.383 -1.918 RESID 441 (A): C 178.986 178.986 179.652 -0.666 RESID 441 (A): CA 55.122 55.122 54.871 0.251 RESID 441 (A): CB 17.367 17.367 18.256 -0.889 RESID 441 (A): H 8.090 8.090 7.775 0.315 RESID 442 (M): N 116.111 116.111 117.322 -1.211 RESID 442 (M): C 178.073 178.073 178.219 -0.146 RESID 442 (M): CA 58.217 58.217 59.283 -1.067 RESID 442 (M): CB 31.597 31.597 32.763 -1.166 RESID 442 (M): H 7.875 7.875 7.963 -0.088 RESID 443 (W): N 119.802 119.802 119.122 0.680 RESID 443 (W): C 178.445 178.445 177.774 0.671 RESID 443 (W): CA 60.624 60.624 59.231 1.393 RESID 443 (W): CB 28.899 28.899 28.997 -0.098 RESID 443 (W): H 8.196 8.196 7.911 0.285 RESID 444 (V): N 118.509 118.509 122.158 -3.649 RESID 444 (V): C 177.563 177.563 177.321 0.242 RESID 444 (V): CA 66.866 66.866 65.608 1.258 RESID 444 (V): CB 30.221 30.221 31.065 -0.844 RESID 444 (V): H 8.353 8.353 6.631 1.722 RESID 445 (L): N 119.328 119.328 119.467 -0.139 RESID 445 (L): C 178.168 178.168 178.636 -0.468 RESID 445 (L): CA 57.979 57.979 58.045 -0.066 RESID 445 (L): CB 40.431 40.431 41.097 -0.666 RESID 445 (L): H 8.233 8.233 7.357 0.876 RESID 446 (A): N 120.009 120.009 122.512 -2.503 RESID 446 (A): C 179.071 179.071 179.785 -0.714 RESID 446 (A): CA 55.096 55.096 55.198 -0.102 RESID 446 (A): CB 16.996 16.996 18.224 -1.228 RESID 446 (A): H 8.402 8.402 7.723 0.680 RESID 447 (L): N 117.136 117.136 119.390 -2.254 RESID 447 (L): C 178.678 178.678 179.252 -0.574 RESID 447 (L): CA 57.767 57.767 58.301 -0.534 RESID 447 (L): CB 40.378 40.378 41.522 -1.144 RESID 447 (L): H 8.244 8.244 8.159 0.085 RESID 448 (I): N 119.121 119.121 119.416 -0.295 RESID 448 (I): C 177.574 177.574 178.230 -0.656 RESID 448 (I): CA 65.702 65.702 65.910 -0.208 RESID 448 (I): CB 36.464 36.464 37.968 -1.504 RESID 448 (I): H 8.286 8.286 7.823 0.463 RESID 449 (V): N 119.052 119.052 119.543 -0.491 RESID 449 (V): C 179.135 179.135 177.896 1.239 RESID 449 (V): CA 67.051 67.051 67.253 -0.202 RESID 449 (V): CB 30.175 30.175 31.825 -1.650 RESID 449 (V): H 8.327 8.327 7.704 0.623 RESID 450 (I): N 123.014 123.014 118.213 4.801 RESID 450 (I): C 177.074 177.074 177.746 -0.672 RESID 450 (I): CA 65.594 65.594 64.466 1.128 RESID 450 (I): CB 36.594 36.594 37.562 -0.968 RESID 450 (I): H 8.670 8.670 7.643 1.027 RESID 451 (F): N 119.392 119.392 119.969 -0.577 RESID 451 (F): C 177.297 177.297 177.958 -0.661 RESID 451 (F): CA 61.389 61.389 62.251 -0.862 RESID 451 (F): CB 37.970 37.970 38.156 -0.186 RESID 451 (F): H 8.651 8.651 7.402 1.249 RESID 452 (L): N 118.367 118.367 119.341 -0.974 RESID 452 (L): C 177.967 177.967 179.062 -1.095 RESID 452 (L): CA 57.606 57.606 58.184 -0.578 RESID 452 (L): CB 40.924 40.924 41.499 -0.575 RESID 452 (L): H 8.731 8.731 7.821 0.910 RESID 453 (T): N 116.173 116.173 114.406 1.767 RESID 453 (T): C 176.220 176.220 176.758 -0.538 RESID 453 (T): CA 67.919 67.919 65.703 2.216 RESID 453 (T): CB 67.006 67.006 68.202 -1.196 RESID 453 (T): H 8.104 8.104 7.972 0.132 RESID 454 (I): N 120.077 120.077 122.190 -2.113 RESID 454 (I): C 176.915 176.915 177.641 -0.726 RESID 454 (I): CA 65.041 65.041 65.214 -0.173 RESID 454 (I): CB 36.464 36.464 37.438 -0.974 RESID 454 (I): H 8.043 8.043 8.282 -0.239 RESID 455 (A): N 121.174 121.174 122.683 -1.509 RESID 455 (A): C 178.806 178.806 179.747 -0.941 RESID 455 (A): CA 55.346 55.346 55.506 -0.160 RESID 455 (A): CB 16.890 16.890 18.096 -1.206 RESID 455 (A): H 8.265 8.265 8.540 -0.275 RESID 456 (V): N 116.661 116.661 119.375 -2.714 RESID 456 (V): C 177.489 177.489 178.163 -0.674 RESID 456 (V): CA 66.494 66.494 66.906 -0.411 RESID 456 (V): CB 30.226 30.226 31.252 -1.026 RESID 456 (V): H 8.211 8.211 7.745 0.466 RESID 457 (L): N 119.465 119.465 120.181 -0.716 RESID 457 (L): C 179.517 179.517 179.573 -0.056 RESID 457 (L): CA 58.056 58.056 58.223 -0.167 RESID 457 (L): CB 40.414 40.414 40.807 -0.393 RESID 457 (L): H 8.150 8.150 7.518 0.632 RESID 458 (L): N 118.436 118.436 119.460 -1.024 RESID 458 (L): C 178.891 178.891 179.042 -0.151 RESID 458 (L): CA 57.395 57.395 58.184 -0.789 RESID 458 (L): CB 40.484 40.484 41.361 -0.876 RESID 458 (L): H 8.542 8.542 8.016 0.526 RESID 459 (A): N 122.337 122.337 121.595 0.742 RESID 459 (A): C 179.793 179.793 179.415 0.378 RESID 459 (A): CA 55.122 55.122 55.003 0.119 RESID 459 (A): CB 17.208 17.208 18.600 -1.392 RESID 459 (A): H 8.401 8.401 8.225 0.176 RESID 460 (L): N 117.961 117.961 120.589 -2.628 RESID 460 (L): C 179.262 179.262 178.704 0.558 RESID 460 (L): CA 57.673 57.673 57.981 -0.308 RESID 460 (L): CB 40.414 40.414 41.449 -1.034 RESID 460 (L): H 8.518 8.518 8.554 -0.036 RESID 461 (R): N 119.534 119.534 119.589 -0.055 RESID 461 (R): C 178.625 178.625 178.512 0.113 RESID 461 (R): CA 57.818 57.818 59.005 -1.187 RESID 461 (R): CB 28.443 28.443 29.577 -1.134 RESID 461 (R): H 8.029 8.029 8.003 0.026 RESID 462 (F): N 118.777 118.777 119.975 -1.198 RESID 462 (F): C 177.127 177.127 176.598 0.529 RESID 462 (F): CA 60.624 60.624 60.992 -0.368 RESID 462 (F): CB 38.633 38.633 38.798 -0.165 RESID 462 (F): H 8.460 8.460 7.852 0.608 RESID 463 (C): N 116.386 116.386 117.162 -0.776 RESID 463 (C): C 175.980 175.980 176.665 -0.685 RESID 463 (C): CA 61.999 61.999 62.554 -0.555 RESID 463 (C): CB 26.966 26.966 28.730 -1.764 RESID 463 (C): H 8.278 8.278 8.416 -0.138 RESID 464 (G): N 107.774 107.774 108.657 -0.883 RESID 464 (G): C 174.990 174.990 176.300 -1.310 RESID 464 (G): CA 45.944 45.944 47.007 -1.063 RESID 464 (G): H 8.050 8.050 8.642 -0.592 RESID 465 (I): N 119.940 119.940 119.771 0.169 RESID 465 (I): C 176.458 176.458 175.500 0.958 RESID 465 (I): CA 62.423 62.423 61.790 0.633 RESID 465 (I): CB 37.409 37.409 38.356 -0.947 RESID 465 (I): H 7.745 7.745 8.235 -0.490 RESID 466 (Y): N 118.846 118.846 119.540 -0.694 RESID 466 (Y): C 176.150 176.150 175.810 0.340 RESID 466 (Y): CA 58.429 58.429 57.105 1.324 RESID 466 (Y): CB 37.917 37.917 38.443 -0.526 RESID 466 (Y): H 7.807 7.807 7.616 0.191 RESID 467 (G): N 107.987 107.987 106.416 1.571 RESID 467 (G): C 174.143 174.143 173.600 0.543 RESID 467 (G): CA 45.547 45.547 45.110 0.437 RESID 467 (G): H 7.887 7.887 7.447 0.440 RESID 468 (Y): N 119.878 119.878 120.349 -0.471 RESID 468 (Y): C 175.524 175.524 174.300 1.224 RESID 468 (Y): CA 58.164 58.164 56.887 1.277 RESID 468 (Y): CB 37.786 37.786 40.579 -2.793 RESID 468 (Y): H 7.867 7.867 8.487 -0.620 RESID 469 (R): N 121.174 121.174 121.850 -0.676 RESID 469 (R): C 175.800 175.800 175.861 -0.061 RESID 469 (R): CA 55.334 55.334 54.718 0.616 RESID 469 (R): CB 30.035 30.035 33.151 -3.116 RESID 469 (R): H 7.873 7.873 8.553 -0.680 RESID 470 (L): N 121.718 121.718 122.296 -0.578 RESID 470 (L): C 176.618 176.618 177.633 -1.015 RESID 470 (L): CA 54.858 54.858 56.689 -1.831 RESID 470 (L): CB 41.331 41.331 42.510 -1.179 RESID 470 (L): H 7.940 7.940 8.560 -0.620 RESID 471 (R): N 120.624 120.624 118.880 1.744 RESID 471 (R): CA 55.308 55.308 55.174 0.134 RESID 471 (R): CB 30.010 30.010 31.463 -1.454 RESID 471 (R): H 7.922 7.922 7.758 0.164 RESID 472 (R): C 175.258 175.258 175.367 -0.109 RESID 472 (R): CA 55.704 55.704 56.082 -0.378 RESID 472 (R): CB 29.851 29.851 29.619 0.233 N HA C CA CB H RESID 434 (W): -2.028 ----- -0.920 -1.840 -0.558 -0.088 RESID 435 (D): 5.917 ----- -0.753 -1.641 1.815 0.150 RESID 436 (T): 7.511 ----- -0.550 0.048 -0.463 -0.405 RESID 437 (E): -0.850 ----- -0.502 -0.058 -0.806 0.208 RESID 438 (S): 0.264 ----- -0.665 -0.692 -0.095 0.202 RESID 439 (V): -1.187 ----- -0.130 -0.254 -0.459 0.661 RESID 440 (L): -1.091 ----- 0.398 -0.206 -1.022 0.036 RESID 441 (A): -1.918 ----- -0.666 0.251 -0.889 0.315 RESID 442 (M): -1.211 ----- -0.146 -1.067 -1.166 -0.088 RESID 443 (W): 0.680 ----- 0.671 1.393 -0.098 0.285 RESID 444 (V): -3.649 ----- 0.242 1.258 -0.844 1.722 RESID 445 (L): -0.139 ----- -0.468 -0.066 -0.666 0.876 RESID 446 (A): -2.503 ----- -0.714 -0.102 -1.228 0.680 RESID 447 (L): -2.254 ----- -0.574 -0.534 -1.144 0.085 RESID 448 (I): -0.295 ----- -0.656 -0.208 -1.504 0.463 RESID 449 (V): -0.491 ----- 1.239 -0.202 -1.650 0.623 RESID 450 (I): 4.801 ----- -0.672 1.128 -0.968 1.027 RESID 451 (F): -0.577 ----- -0.661 -0.862 -0.186 1.249 RESID 452 (L): -0.974 ----- -1.095 -0.578 -0.575 0.910 RESID 453 (T): 1.767 ----- -0.538 2.216 -1.196 0.132 RESID 454 (I): -2.113 ----- -0.726 -0.173 -0.974 -0.239 RESID 455 (A): -1.509 ----- -0.941 -0.160 -1.206 -0.275 RESID 456 (V): -2.714 ----- -0.674 -0.411 -1.026 0.466 RESID 457 (L): -0.716 ----- -0.056 -0.167 -0.393 0.632 RESID 458 (L): -1.024 ----- -0.151 -0.789 -0.876 0.526 RESID 459 (A): 0.742 ----- 0.378 0.119 -1.392 0.176 RESID 460 (L): -2.628 ----- 0.558 -0.308 -1.034 -0.036 RESID 461 (R): -0.055 ----- 0.113 -1.187 -1.134 0.026 RESID 462 (F): -1.198 ----- 0.529 -0.368 -0.165 0.608 RESID 463 (C): -0.776 ----- -0.685 -0.555 -1.764 -0.138 RESID 464 (G): -0.883 ----- -1.310 -1.063 ----- -0.592 RESID 465 (I): 0.169 ----- 0.958 0.633 -0.947 -0.490 RESID 466 (Y): -0.694 ----- 0.340 1.324 -0.526 0.191 RESID 467 (G): 1.571 ----- 0.543 0.437 ----- 0.440 RESID 468 (Y): -0.471 ----- 1.224 1.277 -2.793 -0.620 RESID 469 (R): -0.676 ----- -0.061 0.616 -3.116 -0.680 RESID 470 (L): -0.578 ----- -1.015 -1.831 -1.179 -0.620 RESID 471 (R): 1.744 ----- ----- 0.134 -1.454 0.164 RESID 472 (R): ----- ----- -0.109 -0.378 0.233 ----- DATA CS_STAT_INFO N RMS: 2.236 ppm Count: 38 Average Difference: 0.264 +/- 2.250 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.686 ppm Count: 39 Average Difference: 0.232 +/- 0.653 ppm DATA CS_STAT_INFO CA RMS: 0.884 ppm Count: 40 Average Difference: 0.106 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 38 Average Difference: 0.892 +/- 0.799 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 38 Average Difference: -0.226 +/- 0.539 ppm