For BMRB entry 18763: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 5.241 -0.744 RESID 358 (P): C 175.369 175.369 175.627 -0.258 RESID 358 (P): CA 62.556 62.556 62.726 -0.170 RESID 358 (P): CB 31.352 31.352 33.337 -1.985 RESID 359 (A): N 123.676 123.676 121.205 2.471 RESID 359 (A): HA 4.247 4.247 4.920 -0.673 RESID 359 (A): C 177.476 177.476 175.862 1.614 RESID 359 (A): CA 52.308 52.308 51.616 0.692 RESID 359 (A): CB 18.465 18.465 21.239 -2.774 RESID 359 (A): H 8.342 8.342 8.650 -0.308 RESID 360 (E): N 119.142 119.142 119.816 -0.674 RESID 360 (E): HA 4.150 4.150 4.718 -0.568 RESID 360 (E): C 176.229 176.229 174.907 1.322 RESID 360 (E): CA 56.903 56.903 55.727 1.176 RESID 360 (E): CB 28.168 28.168 32.795 -4.627 RESID 360 (E): H 8.401 8.401 9.001 -0.600 RESID 361 (E): N 119.676 119.676 121.593 -1.917 RESID 361 (E): HA 4.181 4.181 5.019 -0.838 RESID 361 (E): C 175.868 175.868 175.246 0.622 RESID 361 (E): CA 56.465 56.465 55.460 1.005 RESID 361 (E): CB 28.033 28.033 33.015 -4.982 RESID 361 (E): H 8.303 8.303 8.628 -0.325 RESID 362 (E): N 120.421 120.421 119.742 0.679 RESID 362 (E): HA 4.201 4.201 4.928 -0.727 RESID 362 (E): C 175.757 175.757 174.512 1.245 RESID 362 (E): CA 56.222 56.222 55.925 0.297 RESID 362 (E): CB 28.458 28.458 31.319 -2.861 RESID 362 (E): H 8.058 8.058 8.716 -0.658 RESID 363 (L): N 122.513 122.513 122.287 0.226 RESID 363 (L): HA 4.234 4.234 4.814 -0.580 RESID 363 (L): C 176.450 176.450 175.234 1.216 RESID 363 (L): CA 56.201 56.201 54.041 2.160 RESID 363 (L): CB 41.301 41.301 44.220 -2.919 RESID 363 (L): H 8.013 8.013 8.117 -0.104 RESID 364 (V): N 119.958 119.958 120.586 -0.628 RESID 364 (V): HA 4.075 4.075 4.354 -0.279 RESID 364 (V): C 175.503 175.503 175.577 -0.074 RESID 364 (V): CA 61.769 61.769 62.252 -0.483 RESID 364 (V): CB 32.058 32.058 33.734 -1.676 RESID 364 (V): H 7.888 7.888 8.257 -0.369 RESID 365 (E): N 123.770 123.770 127.894 -4.124 RESID 365 (E): HA 4.221 4.221 4.385 -0.164 RESID 365 (E): C 175.586 175.586 176.545 -0.959 RESID 365 (E): CA 55.814 55.814 56.436 -0.622 RESID 365 (E): CB 28.917 28.917 29.480 -0.563 RESID 365 (E): H 8.243 8.243 8.842 -0.599 RESID 366 (A): N 124.860 124.860 125.188 -0.328 RESID 366 (A): HA 4.251 4.251 4.256 -0.005 RESID 366 (A): C 176.891 176.891 177.426 -0.535 RESID 366 (A): CA 52.288 52.288 52.069 0.219 RESID 366 (A): CB 17.273 17.273 19.459 -2.186 RESID 366 (A): H 8.172 8.172 7.668 0.504 RESID 367 (D): N 119.351 119.351 118.732 0.619 RESID 367 (D): HA 4.541 4.541 4.538 0.003 RESID 367 (D): C 175.854 175.854 176.578 -0.724 RESID 367 (D): CA 54.038 54.038 54.981 -0.944 RESID 367 (D): CB 38.722 38.722 41.319 -2.598 RESID 367 (D): H 8.227 8.227 8.460 -0.233 RESID 368 (E): N 120.898 120.898 118.036 2.862 RESID 368 (E): HA 4.221 4.221 4.192 0.029 RESID 368 (E): C 175.871 175.871 175.987 -0.116 RESID 368 (E): CA 56.153 56.153 56.190 -0.037 RESID 368 (E): CB 28.058 28.058 30.038 -1.980 RESID 368 (E): H 8.240 8.240 7.888 0.352 RESID 369 (A): N 124.052 124.052 122.222 1.830 RESID 369 (A): HA 4.200 4.200 4.123 0.077 RESID 369 (A): C 177.710 177.710 176.920 0.790 RESID 369 (A): CA 53.025 53.025 52.549 0.476 RESID 369 (A): CB 18.297 18.297 17.326 0.971 RESID 369 (A): H 8.211 8.211 8.649 -0.438 RESID 370 (G): N 106.939 106.939 106.340 0.599 RESID 370 (G): C 173.797 173.797 175.447 -1.650 RESID 370 (G): CA 44.925 44.925 45.662 -0.737 RESID 370 (G): H 8.260 8.260 8.406 -0.146 RESID 371 (S): N 115.674 115.674 115.184 0.490 RESID 371 (S): HA 4.410 4.410 4.673 -0.263 RESID 371 (S): C 175.503 175.503 174.795 0.708 RESID 371 (S): CA 58.354 58.354 59.178 -0.824 RESID 371 (S): CB 63.073 63.073 63.395 -0.321 RESID 371 (S): H 8.031 8.031 8.506 -0.475 RESID 372 (V): N 122.743 122.743 121.672 1.071 RESID 372 (V): HA 3.888 3.888 4.024 -0.136 RESID 372 (V): C 175.837 175.837 178.029 -2.192 RESID 372 (V): CA 63.667 63.667 64.964 -1.297 RESID 372 (V): CB 31.136 31.136 32.022 -0.886 RESID 372 (V): H 8.395 8.395 7.577 0.818 RESID 373 (Y): N 118.772 118.772 121.274 -2.502 RESID 373 (Y): HA 4.360 4.360 4.270 0.090 RESID 373 (Y): C 175.419 175.419 177.242 -1.823 RESID 373 (Y): CA 58.684 58.684 60.224 -1.540 RESID 373 (Y): CB 37.783 37.783 37.955 -0.172 RESID 373 (Y): H 7.873 7.873 8.386 -0.513 RESID 374 (A): N 121.455 121.455 121.433 0.022 RESID 374 (A): HA 4.033 4.033 3.946 0.087 RESID 374 (A): C 178.546 178.546 178.886 -0.340 RESID 374 (A): CA 53.955 53.955 54.177 -0.222 RESID 374 (A): CB 18.175 18.175 18.150 0.025 RESID 374 (A): H 7.783 7.783 8.307 -0.524 RESID 375 (G): N 106.616 106.616 106.193 0.423 RESID 375 (G): C 174.516 174.516 176.072 -1.556 RESID 375 (G): CA 45.756 45.756 46.766 -1.010 RESID 375 (G): H 8.163 8.163 7.611 0.552 RESID 376 (I): N 119.238 119.238 120.642 -1.404 RESID 376 (I): HA 4.056 4.056 3.835 0.221 RESID 376 (I): C 176.004 176.004 177.218 -1.214 RESID 376 (I): CA 62.911 62.911 62.976 -0.065 RESID 376 (I): CB 37.656 37.656 37.812 -0.156 RESID 376 (I): H 7.982 7.982 7.734 0.248 RESID 377 (L): N 119.788 119.788 120.884 -1.096 RESID 377 (L): HA 4.084 4.084 3.934 0.150 RESID 377 (L): C 177.108 177.108 178.771 -1.663 RESID 377 (L): CA 56.865 56.865 57.947 -1.081 RESID 377 (L): CB 41.424 41.424 41.595 -0.171 RESID 377 (L): H 7.983 7.983 7.282 0.701 RESID 378 (S): N 113.794 113.794 115.625 -1.831 RESID 378 (S): HA 4.142 4.142 4.044 0.098 RESID 378 (S): C 174.985 174.985 176.343 -1.358 RESID 378 (S): CA 60.562 60.562 61.930 -1.368 RESID 378 (S): CB 62.572 62.572 62.503 0.069 RESID 378 (S): H 7.838 7.838 7.896 -0.058 RESID 379 (Y): N 119.434 119.434 123.132 -3.698 RESID 379 (Y): HA 4.298 4.298 4.272 0.026 RESID 379 (Y): C 176.968 176.968 178.112 -1.144 RESID 379 (Y): CA 59.807 59.807 61.479 -1.672 RESID 379 (Y): CB 37.722 37.722 38.428 -0.706 RESID 379 (Y): H 7.798 7.798 7.577 0.221 RESID 380 (G): N 106.495 106.495 107.051 -0.556 RESID 380 (G): C 174.065 174.065 176.347 -2.282 RESID 380 (G): CA 47.252 47.252 47.007 0.245 RESID 380 (G): H 8.423 8.423 7.748 0.675 RESID 381 (V): N 120.614 120.614 121.860 -1.246 RESID 381 (V): HA 3.760 3.760 3.751 0.009 RESID 381 (V): C 177.040 177.040 177.949 -0.909 RESID 381 (V): CA 66.109 66.109 66.309 -0.201 RESID 381 (V): CB 30.894 30.894 31.525 -0.631 RESID 381 (V): H 8.408 8.408 8.809 -0.401 RESID 382 (G): N 106.490 106.490 108.055 -1.565 RESID 382 (G): C 173.547 173.547 176.057 -2.510 RESID 382 (G): CA 46.933 46.933 47.426 -0.493 RESID 382 (G): H 8.394 8.394 7.976 0.418 RESID 383 (F): N 120.502 120.502 122.759 -2.257 RESID 383 (F): HA 4.282 4.282 4.295 -0.013 RESID 383 (F): C 175.861 175.861 177.055 -1.194 RESID 383 (F): CA 60.779 60.779 59.341 1.438 RESID 383 (F): CB 38.669 38.669 39.136 -0.467 RESID 383 (F): H 8.500 8.500 7.924 0.576 RESID 384 (F): N 118.012 118.012 120.694 -2.682 RESID 384 (F): HA 4.068 4.068 4.005 0.063 RESID 384 (F): C 175.991 175.991 177.359 -1.368 RESID 384 (F): CA 60.974 60.974 61.882 -0.908 RESID 384 (F): CB 38.513 38.513 38.924 -0.411 RESID 384 (F): H 8.211 8.211 7.927 0.284 RESID 385 (L): N 117.459 117.459 119.448 -1.989 RESID 385 (L): HA 3.841 3.841 3.916 -0.075 RESID 385 (L): C 177.069 177.069 178.899 -1.830 RESID 385 (L): CA 57.403 57.403 58.422 -1.019 RESID 385 (L): CB 40.946 40.946 41.644 -0.698 RESID 385 (L): H 8.428 8.428 8.192 0.236 RESID 386 (F): N 118.179 118.179 119.531 -1.352 RESID 386 (F): HA 3.986 3.986 4.118 -0.132 RESID 386 (F): C 175.574 175.574 177.709 -2.135 RESID 386 (F): CA 60.974 60.974 62.084 -1.110 RESID 386 (F): CB 38.339 38.339 39.360 -1.021 RESID 386 (F): H 8.149 8.149 8.028 0.121 RESID 387 (I): N 117.287 117.287 119.621 -2.334 RESID 387 (I): HA 3.246 3.246 3.590 -0.344 RESID 387 (I): C 175.905 175.905 178.023 -2.118 RESID 387 (I): CA 63.373 63.373 63.676 -0.303 RESID 387 (I): CB 35.754 35.754 36.581 -0.827 RESID 387 (I): H 7.951 7.951 8.295 -0.344 RESID 388 (L): N 119.643 119.643 121.069 -1.426 RESID 388 (L): HA 3.765 3.765 3.954 -0.189 RESID 388 (L): C 177.687 177.687 179.430 -1.743 RESID 388 (L): CA 57.785 57.785 58.608 -0.823 RESID 388 (L): CB 40.930 40.930 41.811 -0.881 RESID 388 (L): H 7.875 7.875 8.159 -0.284 RESID 389 (V): N 117.991 117.991 117.974 0.017 RESID 389 (V): HA 3.421 3.421 3.702 -0.281 RESID 389 (V): C 176.896 176.896 178.262 -1.366 RESID 389 (V): CA 66.705 66.705 66.105 0.600 RESID 389 (V): CB 30.482 30.482 30.900 -0.418 RESID 389 (V): H 8.040 8.040 7.703 0.337 RESID 390 (V): N 118.708 118.708 120.976 -2.268 RESID 390 (V): HA 3.265 3.265 3.582 -0.317 RESID 390 (V): C 178.707 178.707 177.751 0.956 RESID 390 (V): CA 66.509 66.509 66.688 -0.179 RESID 390 (V): CB 30.439 30.439 31.057 -0.618 RESID 390 (V): H 8.091 8.091 8.112 -0.021 RESID 391 (A): N 123.870 123.870 121.652 2.218 RESID 391 (A): HA 3.806 3.806 3.954 -0.148 RESID 391 (A): C 177.586 177.586 179.299 -1.713 RESID 391 (A): CA 55.067 55.067 55.368 -0.301 RESID 391 (A): CB 17.264 17.264 17.989 -0.725 RESID 391 (A): H 8.801 8.801 8.505 0.296 RESID 392 (A): N 119.704 119.704 121.181 -1.477 RESID 392 (A): HA 3.922 3.922 3.934 -0.012 RESID 392 (A): C 178.808 178.808 179.509 -0.701 RESID 392 (A): CA 55.169 55.169 55.046 0.123 RESID 392 (A): CB 18.021 18.021 18.200 -0.178 RESID 392 (A): H 8.491 8.491 7.652 0.839 RESID 393 (V): N 116.061 116.061 118.186 -2.125 RESID 393 (V): HA 3.519 3.519 3.598 -0.079 RESID 393 (V): C 174.066 174.066 178.366 -4.300 RESID 393 (V): CA 66.113 66.113 66.744 -0.631 RESID 393 (V): CB 31.613 31.613 30.967 0.646 RESID 393 (V): H 8.479 8.479 7.795 0.684 RESID 394 (T): N 120.638 120.638 116.833 3.805 RESID 394 (T): HA 3.698 3.698 3.905 -0.207 RESID 394 (T): C 175.868 175.868 177.051 -1.183 RESID 394 (T): CA 67.307 67.307 66.946 0.361 RESID 394 (T): CB 67.335 67.335 68.736 -1.401 RESID 394 (T): H 8.414 8.414 8.210 0.204 RESID 395 (L): N 119.786 119.786 121.280 -1.494 RESID 395 (L): HA 4.008 4.008 4.036 -0.028 RESID 395 (L): C 178.210 178.210 178.464 -0.254 RESID 395 (L): CA 57.298 57.298 57.656 -0.358 RESID 395 (L): CB 41.349 41.349 41.848 -0.499 RESID 395 (L): H 8.356 8.356 8.199 0.157 RESID 396 (C): N 114.171 114.171 118.070 -3.899 RESID 396 (C): HA 4.185 4.185 4.094 0.091 RESID 396 (C): C 175.397 175.397 177.363 -1.966 RESID 396 (C): CA 62.032 62.032 62.846 -0.814 RESID 396 (C): CB 26.660 26.660 27.031 -0.371 RESID 396 (C): H 7.907 7.907 8.267 -0.360 RESID 397 (R): N 117.060 117.060 119.057 -1.997 RESID 397 (R): HA 4.327 4.327 4.204 0.123 RESID 397 (R): C 176.077 176.077 177.900 -1.823 RESID 397 (R): CA 55.841 55.841 57.321 -1.480 RESID 397 (R): CB 29.749 29.749 29.275 0.474 RESID 397 (R): H 7.851 7.851 8.374 -0.523 RESID 398 (L): N 118.975 118.975 120.061 -1.086 RESID 398 (L): HA 4.332 4.332 4.023 0.309 RESID 398 (L): C 175.424 175.424 177.912 -2.488 RESID 398 (L): CA 54.871 54.871 57.214 -2.343 RESID 398 (L): CB 42.004 42.004 42.124 -0.120 RESID 398 (L): H 7.745 7.745 7.531 0.214 N HA C CA CB H RESID 359 (A): 2.471 -0.673 1.614 0.692 -2.774 -0.308 RESID 360 (E): -0.674 -0.568 1.322 1.176 -4.627 -0.600 RESID 361 (E): -1.917 -0.838 0.622 1.005 -4.982 -0.325 RESID 362 (E): 0.679 -0.727 1.245 0.297 -2.861 -0.658 RESID 363 (L): 0.226 -0.580 1.216 2.160 -2.919 -0.104 RESID 364 (V): -0.628 -0.279 -0.074 -0.483 -1.676 -0.369 RESID 365 (E): -4.124 -0.164 -0.959 -0.622 -0.563 -0.599 RESID 366 (A): -0.328 -0.005 -0.535 0.219 -2.186 0.504 RESID 367 (D): 0.619 0.003 -0.724 -0.944 -2.598 -0.233 RESID 368 (E): 2.862 0.029 -0.116 -0.037 -1.980 0.352 RESID 369 (A): 1.830 0.077 0.790 0.476 0.971 -0.438 RESID 370 (G): 0.599 ----- -1.650 -0.737 ----- -0.146 RESID 371 (S): 0.490 -0.263 0.708 -0.824 -0.321 -0.475 RESID 372 (V): 1.071 -0.136 -2.192 -1.297 -0.886 0.818 RESID 373 (Y): -2.502 0.090 -1.823 -1.540 -0.172 -0.513 RESID 374 (A): 0.022 0.087 -0.340 -0.222 0.025 -0.524 RESID 375 (G): 0.423 ----- -1.556 -1.010 ----- 0.552 RESID 376 (I): -1.404 0.221 -1.214 -0.065 -0.156 0.248 RESID 377 (L): -1.096 0.150 -1.663 -1.081 -0.171 0.701 RESID 378 (S): -1.831 0.098 -1.358 -1.368 0.069 -0.058 RESID 379 (Y): -3.698 0.026 -1.144 -1.672 -0.706 0.221 RESID 380 (G): -0.556 ----- -2.282 0.245 ----- 0.675 RESID 381 (V): -1.246 0.009 -0.909 -0.201 -0.631 -0.401 RESID 382 (G): -1.565 ----- -2.510 -0.493 ----- 0.418 RESID 383 (F): -2.257 -0.013 -1.194 1.438 -0.467 0.576 RESID 384 (F): -2.682 0.063 -1.368 -0.908 -0.411 0.284 RESID 385 (L): -1.989 -0.075 -1.830 -1.019 -0.698 0.236 RESID 386 (F): -1.352 -0.132 -2.135 -1.110 -1.021 0.121 RESID 387 (I): -2.334 -0.344 -2.118 -0.303 -0.827 -0.344 RESID 388 (L): -1.426 -0.189 -1.743 -0.823 -0.881 -0.284 RESID 389 (V): 0.017 -0.281 -1.366 0.600 -0.418 0.337 RESID 390 (V): -2.268 -0.317 0.956 -0.179 -0.618 -0.021 RESID 391 (A): 2.218 -0.148 -1.713 -0.301 -0.725 0.296 RESID 392 (A): -1.477 -0.012 -0.701 0.123 -0.178 0.839 RESID 393 (V): -2.125 -0.079 -4.300 -0.631 0.646 0.684 RESID 394 (T): 3.805 -0.207 -1.183 0.361 -1.401 0.204 RESID 395 (L): -1.494 -0.028 -0.254 -0.358 -0.499 0.157 RESID 396 (C): -3.899 0.091 -1.966 -0.814 -0.371 -0.360 RESID 397 (R): -1.997 0.123 -1.823 -1.480 0.474 -0.523 RESID 398 (L): -1.086 0.309 -2.488 -2.343 -0.120 0.214 DATA CS_STAT_INFO N RMS: 1.951 ppm Count: 40 Average Difference: 0.766 +/- 1.817 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 45 Average Difference: 0.091 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.578 ppm Count: 41 Average Difference: 0.952 +/- 1.274 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 41 Average Difference: 0.347 +/- 0.901 ppm DATA CS_STAT_INFO CB RMS: 1.672 ppm Count: 37 Average Difference: 1.044 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 40 Average Difference: -0.029 +/- 0.448 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 4.630 -0.133 RESID 358 (P): C 175.369 175.369 176.192 -0.823 RESID 358 (P): CA 62.556 62.556 63.886 -1.330 RESID 358 (P): CB 31.352 31.352 32.401 -1.049 RESID 359 (A): N 123.676 123.676 121.907 1.769 RESID 359 (A): HA 4.247 4.247 4.509 -0.262 RESID 359 (A): C 177.476 177.476 175.741 1.735 RESID 359 (A): CA 52.308 52.308 51.402 0.906 RESID 359 (A): CB 18.465 18.465 20.947 -2.482 RESID 359 (A): H 8.342 8.342 7.709 0.633 RESID 360 (E): N 119.142 119.142 118.837 0.305 RESID 360 (E): HA 4.150 4.150 4.568 -0.418 RESID 360 (E): C 176.229 176.229 175.266 0.963 RESID 360 (E): CA 56.903 56.903 55.630 1.273 RESID 360 (E): CB 28.168 28.168 30.600 -2.432 RESID 360 (E): H 8.401 8.401 8.332 0.069 RESID 361 (E): N 119.676 119.676 121.393 -1.717 RESID 361 (E): HA 4.181 4.181 4.363 -0.182 RESID 361 (E): C 175.868 175.868 176.098 -0.230 RESID 361 (E): CA 56.465 56.465 56.603 -0.138 RESID 361 (E): CB 28.033 28.033 30.484 -2.451 RESID 361 (E): H 8.303 8.303 8.414 -0.111 RESID 362 (E): N 120.421 120.421 120.794 -0.373 RESID 362 (E): HA 4.201 4.201 4.617 -0.416 RESID 362 (E): C 175.757 175.757 175.659 0.098 RESID 362 (E): CA 56.222 56.222 55.786 0.436 RESID 362 (E): CB 28.458 28.458 31.031 -2.573 RESID 362 (E): H 8.058 8.058 8.340 -0.282 RESID 363 (L): N 122.513 122.513 119.659 2.854 RESID 363 (L): HA 4.234 4.234 4.915 -0.681 RESID 363 (L): C 176.450 176.450 175.851 0.599 RESID 363 (L): CA 56.201 56.201 54.315 1.886 RESID 363 (L): CB 41.301 41.301 42.657 -1.356 RESID 363 (L): H 8.013 8.013 8.254 -0.241 RESID 364 (V): N 119.958 119.958 119.449 0.509 RESID 364 (V): HA 4.075 4.075 4.401 -0.326 RESID 364 (V): C 175.503 175.503 174.495 1.008 RESID 364 (V): CA 61.769 61.769 60.819 0.950 RESID 364 (V): CB 32.058 32.058 34.571 -2.513 RESID 364 (V): H 7.888 7.888 8.111 -0.223 RESID 365 (E): N 123.770 123.770 123.622 0.148 RESID 365 (E): HA 4.221 4.221 4.894 -0.673 RESID 365 (E): C 175.586 175.586 175.223 0.363 RESID 365 (E): CA 55.814 55.814 56.113 -0.299 RESID 365 (E): CB 28.917 28.917 30.338 -1.421 RESID 365 (E): H 8.243 8.243 8.692 -0.449 RESID 366 (A): N 124.860 124.860 126.978 -2.118 RESID 366 (A): HA 4.251 4.251 4.365 -0.114 RESID 366 (A): C 176.891 176.891 175.212 1.679 RESID 366 (A): CA 52.288 52.288 51.377 0.911 RESID 366 (A): CB 17.273 17.273 19.967 -2.694 RESID 366 (A): H 8.172 8.172 8.384 -0.212 RESID 367 (D): N 119.351 119.351 120.799 -1.448 RESID 367 (D): HA 4.541 4.541 4.887 -0.346 RESID 367 (D): C 175.854 175.854 175.298 0.556 RESID 367 (D): CA 54.038 54.038 53.709 0.329 RESID 367 (D): CB 38.722 38.722 41.443 -2.721 RESID 367 (D): H 8.227 8.227 8.438 -0.211 RESID 368 (E): N 120.898 120.898 121.612 -0.714 RESID 368 (E): HA 4.221 4.221 4.434 -0.213 RESID 368 (E): C 175.871 175.871 175.525 0.346 RESID 368 (E): CA 56.153 56.153 55.895 0.258 RESID 368 (E): CB 28.058 28.058 32.485 -4.427 RESID 368 (E): H 8.240 8.240 8.510 -0.270 RESID 369 (A): N 124.052 124.052 123.850 0.202 RESID 369 (A): HA 4.200 4.200 4.487 -0.287 RESID 369 (A): C 177.710 177.710 177.012 0.698 RESID 369 (A): CA 53.025 53.025 52.610 0.415 RESID 369 (A): CB 18.297 18.297 18.885 -0.588 RESID 369 (A): H 8.211 8.211 8.239 -0.027 RESID 370 (G): N 106.939 106.939 107.963 -1.024 RESID 370 (G): C 173.797 173.797 175.398 -1.601 RESID 370 (G): CA 44.925 44.925 45.471 -0.547 RESID 370 (G): H 8.260 8.260 8.239 0.021 RESID 371 (S): N 115.674 115.674 115.273 0.401 RESID 371 (S): HA 4.410 4.410 4.598 -0.188 RESID 371 (S): C 175.503 175.503 175.393 0.110 RESID 371 (S): CA 58.354 58.354 59.057 -0.703 RESID 371 (S): CB 63.073 63.073 63.683 -0.610 RESID 371 (S): H 8.031 8.031 8.104 -0.073 RESID 372 (V): N 122.743 122.743 121.152 1.591 RESID 372 (V): HA 3.888 3.888 3.983 -0.095 RESID 372 (V): C 175.837 175.837 177.697 -1.860 RESID 372 (V): CA 63.667 63.667 64.752 -1.085 RESID 372 (V): CB 31.136 31.136 32.037 -0.901 RESID 372 (V): H 8.395 8.395 7.682 0.713 RESID 373 (Y): N 118.772 118.772 121.144 -2.372 RESID 373 (Y): HA 4.360 4.360 4.241 0.119 RESID 373 (Y): C 175.419 175.419 177.086 -1.667 RESID 373 (Y): CA 58.684 58.684 60.222 -1.538 RESID 373 (Y): CB 37.783 37.783 38.035 -0.251 RESID 373 (Y): H 7.873 7.873 8.374 -0.501 RESID 374 (A): N 121.455 121.455 121.741 -0.286 RESID 374 (A): HA 4.033 4.033 3.953 0.080 RESID 374 (A): C 178.546 178.546 179.529 -0.983 RESID 374 (A): CA 53.955 53.955 54.658 -0.703 RESID 374 (A): CB 18.175 18.175 17.871 0.304 RESID 374 (A): H 7.783 7.783 8.264 -0.481 RESID 375 (G): N 106.616 106.616 106.187 0.429 RESID 375 (G): C 174.516 174.516 176.075 -1.559 RESID 375 (G): CA 45.756 45.756 46.789 -1.033 RESID 375 (G): H 8.163 8.163 7.614 0.549 RESID 376 (I): N 119.238 119.238 120.375 -1.137 RESID 376 (I): HA 4.056 4.056 3.822 0.234 RESID 376 (I): C 176.004 176.004 177.213 -1.209 RESID 376 (I): CA 62.911 62.911 62.940 -0.028 RESID 376 (I): CB 37.656 37.656 37.805 -0.149 RESID 376 (I): H 7.982 7.982 7.808 0.174 RESID 377 (L): N 119.788 119.788 120.931 -1.143 RESID 377 (L): HA 4.084 4.084 3.941 0.143 RESID 377 (L): C 177.108 177.108 178.743 -1.635 RESID 377 (L): CA 56.865 56.865 57.898 -1.034 RESID 377 (L): CB 41.424 41.424 41.615 -0.191 RESID 377 (L): H 7.983 7.983 7.456 0.527 RESID 378 (S): N 113.794 113.794 115.825 -2.031 RESID 378 (S): HA 4.142 4.142 4.041 0.101 RESID 378 (S): C 174.985 174.985 176.311 -1.326 RESID 378 (S): CA 60.562 60.562 61.872 -1.310 RESID 378 (S): CB 62.572 62.572 62.399 0.173 RESID 378 (S): H 7.838 7.838 7.908 -0.070 RESID 379 (Y): N 119.434 119.434 123.024 -3.590 RESID 379 (Y): HA 4.298 4.298 4.272 0.026 RESID 379 (Y): C 176.968 176.968 178.066 -1.098 RESID 379 (Y): CA 59.807 59.807 61.550 -1.742 RESID 379 (Y): CB 37.722 37.722 38.426 -0.704 RESID 379 (Y): H 7.798 7.798 7.572 0.226 RESID 380 (G): N 106.495 106.495 107.030 -0.535 RESID 380 (G): C 174.065 174.065 176.338 -2.273 RESID 380 (G): CA 47.252 47.252 47.000 0.252 RESID 380 (G): H 8.423 8.423 7.795 0.628 RESID 381 (V): N 120.614 120.614 121.912 -1.298 RESID 381 (V): HA 3.760 3.760 3.744 0.016 RESID 381 (V): C 177.040 177.040 177.960 -0.920 RESID 381 (V): CA 66.109 66.109 66.297 -0.188 RESID 381 (V): CB 30.894 30.894 31.519 -0.625 RESID 381 (V): H 8.408 8.408 8.802 -0.394 RESID 382 (G): N 106.490 106.490 108.087 -1.597 RESID 382 (G): C 173.547 173.547 176.041 -2.494 RESID 382 (G): CA 46.933 46.933 47.431 -0.498 RESID 382 (G): H 8.394 8.394 8.009 0.385 RESID 383 (F): N 120.502 120.502 122.770 -2.268 RESID 383 (F): HA 4.282 4.282 4.287 -0.005 RESID 383 (F): C 175.861 175.861 177.074 -1.213 RESID 383 (F): CA 60.779 60.779 59.362 1.417 RESID 383 (F): CB 38.669 38.669 39.126 -0.457 RESID 383 (F): H 8.500 8.500 7.927 0.573 RESID 384 (F): N 118.012 118.012 120.703 -2.691 RESID 384 (F): HA 4.068 4.068 4.004 0.064 RESID 384 (F): C 175.991 175.991 177.375 -1.384 RESID 384 (F): CA 60.974 60.974 61.855 -0.881 RESID 384 (F): CB 38.513 38.513 38.944 -0.431 RESID 384 (F): H 8.211 8.211 7.921 0.290 RESID 385 (L): N 117.459 117.459 119.370 -1.911 RESID 385 (L): HA 3.841 3.841 3.918 -0.077 RESID 385 (L): C 177.069 177.069 178.922 -1.853 RESID 385 (L): CA 57.403 57.403 58.319 -0.916 RESID 385 (L): CB 40.946 40.946 41.594 -0.648 RESID 385 (L): H 8.428 8.428 8.195 0.233 RESID 386 (F): N 118.179 118.179 119.588 -1.409 RESID 386 (F): HA 3.986 3.986 4.118 -0.132 RESID 386 (F): C 175.574 175.574 177.736 -2.162 RESID 386 (F): CA 60.974 60.974 62.103 -1.129 RESID 386 (F): CB 38.339 38.339 39.344 -1.006 RESID 386 (F): H 8.149 8.149 8.079 0.070 RESID 387 (I): N 117.287 117.287 119.561 -2.274 RESID 387 (I): HA 3.246 3.246 3.599 -0.353 RESID 387 (I): C 175.905 175.905 178.024 -2.119 RESID 387 (I): CA 63.373 63.373 63.654 -0.281 RESID 387 (I): CB 35.754 35.754 36.575 -0.821 RESID 387 (I): H 7.951 7.951 8.280 -0.329 RESID 388 (L): N 119.643 119.643 121.281 -1.638 RESID 388 (L): HA 3.765 3.765 3.955 -0.190 RESID 388 (L): C 177.687 177.687 179.432 -1.745 RESID 388 (L): CA 57.785 57.785 58.552 -0.767 RESID 388 (L): CB 40.930 40.930 41.776 -0.847 RESID 388 (L): H 7.875 7.875 8.153 -0.278 RESID 389 (V): N 117.991 117.991 118.121 -0.130 RESID 389 (V): HA 3.421 3.421 3.738 -0.317 RESID 389 (V): C 176.896 176.896 178.251 -1.355 RESID 389 (V): CA 66.705 66.705 65.247 1.458 RESID 389 (V): CB 30.482 30.482 30.564 -0.083 RESID 389 (V): H 8.040 8.040 7.713 0.327 RESID 390 (V): N 118.708 118.708 120.951 -2.243 RESID 390 (V): HA 3.265 3.265 3.562 -0.297 RESID 390 (V): C 178.707 178.707 177.754 0.953 RESID 390 (V): CA 66.509 66.509 66.830 -0.321 RESID 390 (V): CB 30.439 30.439 31.072 -0.633 RESID 390 (V): H 8.091 8.091 8.074 0.017 RESID 391 (A): N 123.870 123.870 121.697 2.173 RESID 391 (A): HA 3.806 3.806 3.953 -0.147 RESID 391 (A): C 177.586 177.586 179.307 -1.721 RESID 391 (A): CA 55.067 55.067 55.390 -0.323 RESID 391 (A): CB 17.264 17.264 17.985 -0.721 RESID 391 (A): H 8.801 8.801 8.512 0.289 RESID 392 (A): N 119.704 119.704 121.269 -1.565 RESID 392 (A): HA 3.922 3.922 3.942 -0.020 RESID 392 (A): C 178.808 178.808 179.602 -0.794 RESID 392 (A): CA 55.169 55.169 55.017 0.152 RESID 392 (A): CB 18.021 18.021 18.248 -0.227 RESID 392 (A): H 8.491 8.491 7.655 0.836 RESID 393 (V): N 116.061 116.061 118.629 -2.568 RESID 393 (V): HA 3.519 3.519 3.523 -0.004 RESID 393 (V): C 174.066 174.066 178.221 -4.155 RESID 393 (V): CA 66.113 66.113 67.291 -1.178 RESID 393 (V): CB 31.613 31.613 31.723 -0.110 RESID 393 (V): H 8.479 8.479 7.773 0.706 RESID 394 (T): N 120.638 120.638 116.609 4.029 RESID 394 (T): HA 3.698 3.698 3.939 -0.241 RESID 394 (T): C 175.868 175.868 177.030 -1.162 RESID 394 (T): CA 67.307 67.307 66.591 0.716 RESID 394 (T): CB 67.335 67.335 68.370 -1.035 RESID 394 (T): H 8.414 8.414 8.306 0.108 RESID 395 (L): N 119.786 119.786 121.801 -2.015 RESID 395 (L): HA 4.008 4.008 4.035 -0.027 RESID 395 (L): C 178.210 178.210 178.283 -0.073 RESID 395 (L): CA 57.298 57.298 58.015 -0.717 RESID 395 (L): CB 41.349 41.349 41.779 -0.430 RESID 395 (L): H 8.356 8.356 8.270 0.086 RESID 396 (C): N 114.171 114.171 117.284 -3.113 RESID 396 (C): HA 4.185 4.185 4.035 0.150 RESID 396 (C): C 175.397 175.397 177.064 -1.667 RESID 396 (C): CA 62.032 62.032 62.873 -0.841 RESID 396 (C): CB 26.660 26.660 27.803 -1.143 RESID 396 (C): H 7.907 7.907 8.279 -0.372 RESID 397 (R): N 117.060 117.060 119.407 -2.347 RESID 397 (R): HA 4.327 4.327 4.150 0.177 RESID 397 (R): C 176.077 176.077 177.391 -1.314 RESID 397 (R): CA 55.841 55.841 58.024 -2.183 RESID 397 (R): CB 29.749 29.749 29.937 -0.188 RESID 397 (R): H 7.851 7.851 8.216 -0.365 RESID 398 (L): N 118.975 118.975 120.751 -1.776 RESID 398 (L): HA 4.332 4.332 4.084 0.248 RESID 398 (L): C 175.424 175.424 177.610 -2.186 RESID 398 (L): CA 54.871 54.871 57.176 -2.305 RESID 398 (L): CB 42.004 42.004 42.033 -0.029 RESID 398 (L): H 7.745 7.745 7.220 0.525 N HA C CA CB H RESID 359 (A): 1.769 -0.262 1.735 0.906 -2.482 0.633 RESID 360 (E): 0.305 -0.418 0.963 1.273 -2.432 0.069 RESID 361 (E): -1.717 -0.182 -0.230 -0.138 -2.451 -0.111 RESID 362 (E): -0.373 -0.416 0.098 0.436 -2.573 -0.282 RESID 363 (L): 2.854 -0.681 0.599 1.886 -1.356 -0.241 RESID 364 (V): 0.509 -0.326 1.008 0.950 -2.513 -0.223 RESID 365 (E): 0.148 -0.673 0.363 -0.299 -1.421 -0.449 RESID 366 (A): -2.118 -0.114 1.679 0.911 -2.694 -0.212 RESID 367 (D): -1.448 -0.346 0.556 0.329 -2.721 -0.211 RESID 368 (E): -0.714 -0.213 0.346 0.258 -4.427 -0.270 RESID 369 (A): 0.202 -0.287 0.698 0.415 -0.588 -0.027 RESID 370 (G): -1.024 ----- -1.601 -0.547 ----- 0.021 RESID 371 (S): 0.401 -0.188 0.110 -0.703 -0.610 -0.073 RESID 372 (V): 1.591 -0.095 -1.860 -1.085 -0.901 0.713 RESID 373 (Y): -2.372 0.119 -1.667 -1.538 -0.251 -0.501 RESID 374 (A): -0.286 0.080 -0.983 -0.703 0.304 -0.481 RESID 375 (G): 0.429 ----- -1.559 -1.033 ----- 0.549 RESID 376 (I): -1.137 0.234 -1.209 -0.028 -0.149 0.174 RESID 377 (L): -1.143 0.143 -1.635 -1.034 -0.191 0.527 RESID 378 (S): -2.031 0.101 -1.326 -1.310 0.173 -0.070 RESID 379 (Y): -3.590 0.026 -1.098 -1.742 -0.704 0.226 RESID 380 (G): -0.535 ----- -2.273 0.252 ----- 0.628 RESID 381 (V): -1.298 0.016 -0.920 -0.188 -0.625 -0.394 RESID 382 (G): -1.597 ----- -2.494 -0.498 ----- 0.385 RESID 383 (F): -2.268 -0.005 -1.213 1.417 -0.457 0.573 RESID 384 (F): -2.691 0.064 -1.384 -0.881 -0.431 0.290 RESID 385 (L): -1.911 -0.077 -1.853 -0.916 -0.648 0.233 RESID 386 (F): -1.409 -0.132 -2.162 -1.129 -1.006 0.070 RESID 387 (I): -2.274 -0.353 -2.119 -0.281 -0.821 -0.329 RESID 388 (L): -1.638 -0.190 -1.745 -0.767 -0.847 -0.278 RESID 389 (V): -0.130 -0.317 -1.355 1.458 -0.083 0.327 RESID 390 (V): -2.243 -0.297 0.953 -0.321 -0.633 0.017 RESID 391 (A): 2.173 -0.147 -1.721 -0.323 -0.721 0.289 RESID 392 (A): -1.565 -0.020 -0.794 0.152 -0.227 0.836 RESID 393 (V): -2.568 -0.004 -4.155 -1.178 -0.110 0.706 RESID 394 (T): 4.029 -0.241 -1.162 0.716 -1.035 0.108 RESID 395 (L): -2.015 -0.027 -0.073 -0.717 -0.430 0.086 RESID 396 (C): -3.113 0.150 -1.667 -0.841 -1.143 -0.372 RESID 397 (R): -2.347 0.177 -1.314 -2.183 -0.188 -0.365 RESID 398 (L): -1.776 0.248 -2.186 -2.305 -0.029 0.525 DATA CS_STAT_INFO N RMS: 1.864 ppm Count: 40 Average Difference: 0.873 +/- 1.668 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 45 Average Difference: 0.082 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 1.520 ppm Count: 41 Average Difference: 0.865 +/- 1.265 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 41 Average Difference: 0.309 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.468 ppm Count: 37 Average Difference: 1.040 +/- 1.050 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 40 Average Difference: -0.077 +/- 0.382 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 4.626 -0.129 RESID 358 (P): C 175.369 175.369 175.552 -0.183 RESID 358 (P): CA 62.556 62.556 62.939 -0.383 RESID 358 (P): CB 31.352 31.352 32.822 -1.470 RESID 359 (A): N 123.676 123.676 122.257 1.419 RESID 359 (A): HA 4.247 4.247 4.337 -0.090 RESID 359 (A): C 177.476 177.476 175.736 1.740 RESID 359 (A): CA 52.308 52.308 51.615 0.693 RESID 359 (A): CB 18.465 18.465 20.696 -2.231 RESID 359 (A): H 8.342 8.342 7.943 0.399 RESID 360 (E): N 119.142 119.142 120.521 -1.379 RESID 360 (E): HA 4.150 4.150 4.630 -0.480 RESID 360 (E): C 176.229 176.229 175.503 0.726 RESID 360 (E): CA 56.903 56.903 55.885 1.018 RESID 360 (E): CB 28.168 28.168 30.677 -2.509 RESID 360 (E): H 8.401 8.401 8.444 -0.043 RESID 361 (E): N 119.676 119.676 121.343 -1.667 RESID 361 (E): HA 4.181 4.181 4.545 -0.364 RESID 361 (E): C 175.868 175.868 175.223 0.645 RESID 361 (E): CA 56.465 56.465 56.100 0.365 RESID 361 (E): CB 28.033 28.033 30.763 -2.730 RESID 361 (E): H 8.303 8.303 8.461 -0.158 RESID 362 (E): N 120.421 120.421 120.000 0.421 RESID 362 (E): HA 4.201 4.201 4.513 -0.312 RESID 362 (E): C 175.757 175.757 174.846 0.911 RESID 362 (E): CA 56.222 56.222 55.424 0.798 RESID 362 (E): CB 28.458 28.458 31.088 -2.630 RESID 362 (E): H 8.058 8.058 8.342 -0.284 RESID 363 (L): N 122.513 122.513 123.667 -1.154 RESID 363 (L): HA 4.234 4.234 4.722 -0.488 RESID 363 (L): C 176.450 176.450 175.512 0.938 RESID 363 (L): CA 56.201 56.201 54.308 1.893 RESID 363 (L): CB 41.301 41.301 41.752 -0.451 RESID 363 (L): H 8.013 8.013 8.527 -0.514 RESID 364 (V): N 119.958 119.958 123.917 -3.959 RESID 364 (V): HA 4.075 4.075 4.281 -0.206 RESID 364 (V): C 175.503 175.503 174.903 0.600 RESID 364 (V): CA 61.769 61.769 60.811 0.958 RESID 364 (V): CB 32.058 32.058 34.268 -2.210 RESID 364 (V): H 7.888 7.888 8.292 -0.404 RESID 365 (E): N 123.770 123.770 126.200 -2.430 RESID 365 (E): HA 4.221 4.221 4.843 -0.622 RESID 365 (E): C 175.586 175.586 174.699 0.887 RESID 365 (E): CA 55.814 55.814 56.174 -0.360 RESID 365 (E): CB 28.917 28.917 31.000 -2.083 RESID 365 (E): H 8.243 8.243 8.615 -0.372 RESID 366 (A): N 124.860 124.860 126.824 -1.964 RESID 366 (A): HA 4.251 4.251 4.361 -0.110 RESID 366 (A): C 176.891 176.891 175.705 1.186 RESID 366 (A): CA 52.288 52.288 51.688 0.600 RESID 366 (A): CB 17.273 17.273 20.159 -2.886 RESID 366 (A): H 8.172 8.172 8.278 -0.106 RESID 367 (D): N 119.351 119.351 120.690 -1.339 RESID 367 (D): HA 4.541 4.541 4.922 -0.381 RESID 367 (D): C 175.854 175.854 174.828 1.026 RESID 367 (D): CA 54.038 54.038 54.098 -0.060 RESID 367 (D): CB 38.722 38.722 40.913 -2.191 RESID 367 (D): H 8.227 8.227 8.371 -0.144 RESID 368 (E): N 120.898 120.898 122.513 -1.615 RESID 368 (E): HA 4.221 4.221 4.505 -0.284 RESID 368 (E): C 175.871 175.871 176.128 -0.257 RESID 368 (E): CA 56.153 56.153 56.214 -0.061 RESID 368 (E): CB 28.058 28.058 32.462 -4.404 RESID 368 (E): H 8.240 8.240 8.127 0.113 RESID 369 (A): N 124.052 124.052 123.671 0.381 RESID 369 (A): HA 4.200 4.200 4.209 -0.009 RESID 369 (A): C 177.710 177.710 179.009 -1.299 RESID 369 (A): CA 53.025 53.025 54.699 -1.674 RESID 369 (A): CB 18.297 18.297 18.881 -0.584 RESID 369 (A): H 8.211 8.211 8.679 -0.468 RESID 370 (G): N 106.939 106.939 104.305 2.634 RESID 370 (G): C 173.797 173.797 175.449 -1.652 RESID 370 (G): CA 44.925 44.925 46.408 -1.483 RESID 370 (G): H 8.260 8.260 8.719 -0.459 RESID 371 (S): N 115.674 115.674 114.513 1.161 RESID 371 (S): HA 4.410 4.410 4.652 -0.242 RESID 371 (S): C 175.503 175.503 174.834 0.669 RESID 371 (S): CA 58.354 58.354 58.875 -0.521 RESID 371 (S): CB 63.073 63.073 64.623 -1.550 RESID 371 (S): H 8.031 8.031 7.943 0.088 RESID 372 (V): N 122.743 122.743 120.650 2.093 RESID 372 (V): HA 3.888 3.888 4.004 -0.116 RESID 372 (V): C 175.837 175.837 177.376 -1.539 RESID 372 (V): CA 63.667 63.667 64.545 -0.878 RESID 372 (V): CB 31.136 31.136 32.119 -0.983 RESID 372 (V): H 8.395 8.395 7.482 0.913 RESID 373 (Y): N 118.772 118.772 121.589 -2.817 RESID 373 (Y): HA 4.360 4.360 4.217 0.143 RESID 373 (Y): C 175.419 175.419 177.154 -1.735 RESID 373 (Y): CA 58.684 58.684 60.981 -2.297 RESID 373 (Y): CB 37.783 37.783 38.371 -0.588 RESID 373 (Y): H 7.873 7.873 7.734 0.139 RESID 374 (A): N 121.455 121.455 122.049 -0.594 RESID 374 (A): HA 4.033 4.033 3.995 0.038 RESID 374 (A): C 178.546 178.546 179.452 -0.906 RESID 374 (A): CA 53.955 53.955 54.872 -0.917 RESID 374 (A): CB 18.175 18.175 17.869 0.306 RESID 374 (A): H 7.783 7.783 8.498 -0.715 RESID 375 (G): N 106.616 106.616 105.988 0.628 RESID 375 (G): C 174.516 174.516 175.966 -1.450 RESID 375 (G): CA 45.756 45.756 46.702 -0.946 RESID 375 (G): H 8.163 8.163 7.693 0.470 RESID 376 (I): N 119.238 119.238 120.536 -1.298 RESID 376 (I): HA 4.056 4.056 3.879 0.177 RESID 376 (I): C 176.004 176.004 178.164 -2.160 RESID 376 (I): CA 62.911 62.911 63.373 -0.462 RESID 376 (I): CB 37.656 37.656 37.957 -0.301 RESID 376 (I): H 7.982 7.982 8.169 -0.187 RESID 377 (L): N 119.788 119.788 121.526 -1.738 RESID 377 (L): HA 4.084 4.084 4.025 0.059 RESID 377 (L): C 177.108 177.108 178.598 -1.490 RESID 377 (L): CA 56.865 56.865 58.109 -1.244 RESID 377 (L): CB 41.424 41.424 41.437 -0.013 RESID 377 (L): H 7.983 7.983 7.521 0.462 RESID 378 (S): N 113.794 113.794 115.372 -1.578 RESID 378 (S): HA 4.142 4.142 4.030 0.112 RESID 378 (S): C 174.985 174.985 176.453 -1.468 RESID 378 (S): CA 60.562 60.562 61.693 -1.131 RESID 378 (S): CB 62.572 62.572 62.899 -0.327 RESID 378 (S): H 7.838 7.838 7.901 -0.063 RESID 379 (Y): N 119.434 119.434 123.162 -3.728 RESID 379 (Y): HA 4.298 4.298 4.265 0.033 RESID 379 (Y): C 176.968 176.968 178.247 -1.279 RESID 379 (Y): CA 59.807 59.807 61.434 -1.627 RESID 379 (Y): CB 37.722 37.722 38.518 -0.796 RESID 379 (Y): H 7.798 7.798 7.871 -0.073 RESID 380 (G): N 106.495 106.495 107.094 -0.599 RESID 380 (G): C 174.065 174.065 176.467 -2.402 RESID 380 (G): CA 47.252 47.252 47.199 0.053 RESID 380 (G): H 8.423 8.423 7.874 0.549 RESID 381 (V): N 120.614 120.614 121.905 -1.291 RESID 381 (V): HA 3.760 3.760 3.885 -0.125 RESID 381 (V): C 177.040 177.040 178.355 -1.315 RESID 381 (V): CA 66.109 66.109 65.859 0.251 RESID 381 (V): CB 30.894 30.894 30.878 0.016 RESID 381 (V): H 8.408 8.408 8.813 -0.405 RESID 382 (G): N 106.490 106.490 108.322 -1.832 RESID 382 (G): C 173.547 173.547 176.158 -2.611 RESID 382 (G): CA 46.933 46.933 47.496 -0.563 RESID 382 (G): H 8.394 8.394 8.046 0.348 RESID 383 (F): N 120.502 120.502 122.779 -2.277 RESID 383 (F): HA 4.282 4.282 4.302 -0.020 RESID 383 (F): C 175.861 175.861 177.076 -1.215 RESID 383 (F): CA 60.779 60.779 59.380 1.399 RESID 383 (F): CB 38.669 38.669 39.147 -0.478 RESID 383 (F): H 8.500 8.500 7.943 0.557 RESID 384 (F): N 118.012 118.012 120.722 -2.710 RESID 384 (F): HA 4.068 4.068 4.015 0.053 RESID 384 (F): C 175.991 175.991 177.384 -1.393 RESID 384 (F): CA 60.974 60.974 61.872 -0.898 RESID 384 (F): CB 38.513 38.513 38.950 -0.437 RESID 384 (F): H 8.211 8.211 7.934 0.277 RESID 385 (L): N 117.459 117.459 119.372 -1.913 RESID 385 (L): HA 3.841 3.841 3.924 -0.083 RESID 385 (L): C 177.069 177.069 178.923 -1.854 RESID 385 (L): CA 57.403 57.403 58.333 -0.930 RESID 385 (L): CB 40.946 40.946 41.614 -0.668 RESID 385 (L): H 8.428 8.428 8.202 0.226 RESID 386 (F): N 118.179 118.179 119.589 -1.410 RESID 386 (F): HA 3.986 3.986 4.123 -0.137 RESID 386 (F): C 175.574 175.574 177.738 -2.164 RESID 386 (F): CA 60.974 60.974 62.098 -1.124 RESID 386 (F): CB 38.339 38.339 39.348 -1.009 RESID 386 (F): H 8.149 8.149 8.072 0.077 RESID 387 (I): N 117.287 117.287 119.572 -2.285 RESID 387 (I): HA 3.246 3.246 3.599 -0.353 RESID 387 (I): C 175.905 175.905 178.027 -2.122 RESID 387 (I): CA 63.373 63.373 63.672 -0.299 RESID 387 (I): CB 35.754 35.754 36.581 -0.827 RESID 387 (I): H 7.951 7.951 8.293 -0.342 RESID 388 (L): N 119.643 119.643 121.210 -1.567 RESID 388 (L): HA 3.765 3.765 3.947 -0.182 RESID 388 (L): C 177.687 177.687 179.349 -1.662 RESID 388 (L): CA 57.785 57.785 58.643 -0.858 RESID 388 (L): CB 40.930 40.930 41.816 -0.885 RESID 388 (L): H 7.875 7.875 8.099 -0.224 RESID 389 (V): N 117.991 117.991 118.382 -0.391 RESID 389 (V): HA 3.421 3.421 3.689 -0.268 RESID 389 (V): C 176.896 176.896 177.982 -1.086 RESID 389 (V): CA 66.705 66.705 66.541 0.164 RESID 389 (V): CB 30.482 30.482 31.280 -0.798 RESID 389 (V): H 8.040 8.040 7.670 0.370 RESID 390 (V): N 118.708 118.708 120.950 -2.242 RESID 390 (V): HA 3.265 3.265 3.609 -0.344 RESID 390 (V): C 178.707 178.707 177.451 1.256 RESID 390 (V): CA 66.509 66.509 65.896 0.613 RESID 390 (V): CB 30.439 30.439 31.084 -0.645 RESID 390 (V): H 8.091 8.091 7.990 0.101 RESID 391 (A): N 123.870 123.870 121.595 2.275 RESID 391 (A): HA 3.806 3.806 3.959 -0.153 RESID 391 (A): C 177.586 177.586 179.414 -1.828 RESID 391 (A): CA 55.067 55.067 55.395 -0.327 RESID 391 (A): CB 17.264 17.264 17.869 -0.605 RESID 391 (A): H 8.801 8.801 8.449 0.352 RESID 392 (A): N 119.704 119.704 121.190 -1.486 RESID 392 (A): HA 3.922 3.922 3.946 -0.024 RESID 392 (A): C 178.808 178.808 179.485 -0.677 RESID 392 (A): CA 55.169 55.169 55.049 0.120 RESID 392 (A): CB 18.021 18.021 18.244 -0.223 RESID 392 (A): H 8.491 8.491 7.668 0.823 RESID 393 (V): N 116.061 116.061 118.656 -2.595 RESID 393 (V): HA 3.519 3.519 3.668 -0.149 RESID 393 (V): C 174.066 174.066 178.404 -4.338 RESID 393 (V): CA 66.113 66.113 65.881 0.232 RESID 393 (V): CB 31.613 31.613 30.917 0.696 RESID 393 (V): H 8.479 8.479 7.777 0.702 RESID 394 (T): N 120.638 120.638 116.949 3.689 RESID 394 (T): HA 3.698 3.698 3.946 -0.248 RESID 394 (T): C 175.868 175.868 177.235 -1.367 RESID 394 (T): CA 67.307 67.307 66.860 0.447 RESID 394 (T): CB 67.335 67.335 68.492 -1.157 RESID 394 (T): H 8.414 8.414 8.362 0.052 RESID 395 (L): N 119.786 119.786 121.682 -1.896 RESID 395 (L): HA 4.008 4.008 4.033 -0.025 RESID 395 (L): C 178.210 178.210 178.464 -0.254 RESID 395 (L): CA 57.298 57.298 57.778 -0.480 RESID 395 (L): CB 41.349 41.349 41.818 -0.469 RESID 395 (L): H 8.356 8.356 8.289 0.067 RESID 396 (C): N 114.171 114.171 117.430 -3.259 RESID 396 (C): HA 4.185 4.185 4.076 0.109 RESID 396 (C): C 175.397 175.397 177.426 -2.029 RESID 396 (C): CA 62.032 62.032 63.306 -1.274 RESID 396 (C): CB 26.660 26.660 27.328 -0.668 RESID 396 (C): H 7.907 7.907 8.305 -0.398 RESID 397 (R): N 117.060 117.060 119.970 -2.910 RESID 397 (R): HA 4.327 4.327 4.131 0.196 RESID 397 (R): C 176.077 176.077 177.703 -1.626 RESID 397 (R): CA 55.841 55.841 58.313 -2.472 RESID 397 (R): CB 29.749 29.749 29.657 0.092 RESID 397 (R): H 7.851 7.851 8.335 -0.484 RESID 398 (L): N 118.975 118.975 119.789 -0.814 RESID 398 (L): HA 4.332 4.332 4.096 0.236 RESID 398 (L): C 175.424 175.424 177.307 -1.883 RESID 398 (L): CA 54.871 54.871 56.901 -2.030 RESID 398 (L): CB 42.004 42.004 42.048 -0.044 RESID 398 (L): H 7.745 7.745 7.354 0.391 N HA C CA CB H RESID 359 (A): 1.419 -0.090 1.740 0.693 -2.231 0.399 RESID 360 (E): -1.379 -0.480 0.726 1.018 -2.509 -0.043 RESID 361 (E): -1.667 -0.364 0.645 0.365 -2.730 -0.158 RESID 362 (E): 0.421 -0.312 0.911 0.798 -2.630 -0.284 RESID 363 (L): -1.154 -0.488 0.938 1.893 -0.451 -0.514 RESID 364 (V): -3.959 -0.206 0.600 0.958 -2.210 -0.404 RESID 365 (E): -2.430 -0.622 0.887 -0.360 -2.083 -0.372 RESID 366 (A): -1.964 -0.110 1.186 0.600 -2.886 -0.106 RESID 367 (D): -1.339 -0.381 1.026 -0.060 -2.191 -0.144 RESID 368 (E): -1.615 -0.284 -0.257 -0.061 -4.404 0.113 RESID 369 (A): 0.381 -0.009 -1.299 -1.674 -0.584 -0.468 RESID 370 (G): 2.634 ----- -1.652 -1.483 ----- -0.459 RESID 371 (S): 1.161 -0.242 0.669 -0.521 -1.550 0.088 RESID 372 (V): 2.093 -0.116 -1.539 -0.878 -0.983 0.913 RESID 373 (Y): -2.817 0.143 -1.735 -2.297 -0.588 0.139 RESID 374 (A): -0.594 0.038 -0.906 -0.917 0.306 -0.715 RESID 375 (G): 0.628 ----- -1.450 -0.946 ----- 0.470 RESID 376 (I): -1.298 0.177 -2.160 -0.462 -0.301 -0.187 RESID 377 (L): -1.738 0.059 -1.490 -1.244 -0.013 0.462 RESID 378 (S): -1.578 0.112 -1.468 -1.131 -0.327 -0.063 RESID 379 (Y): -3.728 0.033 -1.279 -1.627 -0.796 -0.073 RESID 380 (G): -0.599 ----- -2.402 0.053 ----- 0.549 RESID 381 (V): -1.291 -0.125 -1.315 0.251 0.016 -0.405 RESID 382 (G): -1.832 ----- -2.611 -0.563 ----- 0.348 RESID 383 (F): -2.277 -0.020 -1.215 1.399 -0.478 0.557 RESID 384 (F): -2.710 0.053 -1.393 -0.898 -0.437 0.277 RESID 385 (L): -1.913 -0.083 -1.854 -0.930 -0.668 0.226 RESID 386 (F): -1.410 -0.137 -2.164 -1.124 -1.009 0.077 RESID 387 (I): -2.285 -0.353 -2.122 -0.299 -0.827 -0.342 RESID 388 (L): -1.567 -0.182 -1.662 -0.858 -0.885 -0.224 RESID 389 (V): -0.391 -0.268 -1.086 0.164 -0.798 0.370 RESID 390 (V): -2.242 -0.344 1.256 0.613 -0.645 0.101 RESID 391 (A): 2.275 -0.153 -1.828 -0.327 -0.605 0.352 RESID 392 (A): -1.486 -0.024 -0.677 0.120 -0.223 0.823 RESID 393 (V): -2.595 -0.149 -4.338 0.232 0.696 0.702 RESID 394 (T): 3.689 -0.248 -1.367 0.447 -1.157 0.052 RESID 395 (L): -1.896 -0.025 -0.254 -0.480 -0.469 0.067 RESID 396 (C): -3.259 0.109 -2.029 -1.274 -0.668 -0.398 RESID 397 (R): -2.910 0.196 -1.626 -2.472 0.092 -0.484 RESID 398 (L): -0.814 0.236 -1.883 -2.030 -0.044 0.391 DATA CS_STAT_INFO N RMS: 2.050 ppm Count: 40 Average Difference: 1.101 +/- 1.751 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 45 Average Difference: 0.074 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 1.592 ppm Count: 41 Average Difference: 0.894 +/- 1.334 ppm DATA CS_STAT_INFO CA RMS: 1.049 ppm Count: 41 Average Difference: 0.383 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 1.489 ppm Count: 37 Average Difference: 1.047 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 40 Average Difference: -0.041 +/- 0.401 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 5.271 -0.774 RESID 358 (P): C 175.369 175.369 175.749 -0.380 RESID 358 (P): CA 62.556 62.556 62.733 -0.177 RESID 358 (P): CB 31.352 31.352 33.592 -2.240 RESID 359 (A): N 123.676 123.676 121.526 2.150 RESID 359 (A): HA 4.247 4.247 4.893 -0.646 RESID 359 (A): C 177.476 177.476 175.774 1.702 RESID 359 (A): CA 52.308 52.308 51.547 0.761 RESID 359 (A): CB 18.465 18.465 20.988 -2.523 RESID 359 (A): H 8.342 8.342 8.600 -0.258 RESID 360 (E): N 119.142 119.142 119.828 -0.686 RESID 360 (E): HA 4.150 4.150 4.832 -0.682 RESID 360 (E): C 176.229 176.229 174.883 1.346 RESID 360 (E): CA 56.903 56.903 56.082 0.821 RESID 360 (E): CB 28.168 28.168 32.802 -4.634 RESID 360 (E): H 8.401 8.401 9.068 -0.667 RESID 361 (E): N 119.676 119.676 121.439 -1.763 RESID 361 (E): HA 4.181 4.181 4.638 -0.457 RESID 361 (E): C 175.868 175.868 174.967 0.901 RESID 361 (E): CA 56.465 56.465 55.669 0.796 RESID 361 (E): CB 28.033 28.033 31.481 -3.448 RESID 361 (E): H 8.303 8.303 8.411 -0.108 RESID 362 (E): N 120.421 120.421 120.956 -0.535 RESID 362 (E): HA 4.201 4.201 4.687 -0.486 RESID 362 (E): C 175.757 175.757 175.609 0.148 RESID 362 (E): CA 56.222 56.222 55.935 0.287 RESID 362 (E): CB 28.458 28.458 30.927 -2.469 RESID 362 (E): H 8.058 8.058 8.504 -0.446 RESID 363 (L): N 122.513 122.513 118.568 3.945 RESID 363 (L): HA 4.234 4.234 4.881 -0.647 RESID 363 (L): C 176.450 176.450 175.772 0.678 RESID 363 (L): CA 56.201 56.201 54.456 1.745 RESID 363 (L): CB 41.301 41.301 43.005 -1.704 RESID 363 (L): H 8.013 8.013 8.467 -0.454 RESID 364 (V): N 119.958 119.958 122.055 -2.097 RESID 364 (V): HA 4.075 4.075 4.258 -0.183 RESID 364 (V): C 175.503 175.503 174.727 0.776 RESID 364 (V): CA 61.769 61.769 61.423 0.346 RESID 364 (V): CB 32.058 32.058 34.614 -2.556 RESID 364 (V): H 7.888 7.888 8.446 -0.558 RESID 365 (E): N 123.770 123.770 126.183 -2.413 RESID 365 (E): HA 4.221 4.221 4.772 -0.551 RESID 365 (E): C 175.586 175.586 174.692 0.894 RESID 365 (E): CA 55.814 55.814 55.950 -0.136 RESID 365 (E): CB 28.917 28.917 30.220 -1.303 RESID 365 (E): H 8.243 8.243 8.682 -0.439 RESID 366 (A): N 124.860 124.860 128.259 -3.399 RESID 366 (A): HA 4.251 4.251 4.471 -0.220 RESID 366 (A): C 176.891 176.891 175.344 1.547 RESID 366 (A): CA 52.288 52.288 51.284 1.004 RESID 366 (A): CB 17.273 17.273 20.881 -3.608 RESID 366 (A): H 8.172 8.172 8.428 -0.256 RESID 367 (D): N 119.351 119.351 119.770 -0.419 RESID 367 (D): HA 4.541 4.541 4.864 -0.323 RESID 367 (D): C 175.854 175.854 174.936 0.918 RESID 367 (D): CA 54.038 54.038 54.019 0.019 RESID 367 (D): CB 38.722 38.722 40.653 -1.931 RESID 367 (D): H 8.227 8.227 8.430 -0.203 RESID 368 (E): N 120.898 120.898 122.046 -1.148 RESID 368 (E): HA 4.221 4.221 4.348 -0.127 RESID 368 (E): C 175.871 175.871 174.958 0.913 RESID 368 (E): CA 56.153 56.153 56.881 -0.728 RESID 368 (E): CB 28.058 28.058 31.834 -3.776 RESID 368 (E): H 8.240 8.240 8.232 0.008 RESID 369 (A): N 124.052 124.052 123.105 0.947 RESID 369 (A): HA 4.200 4.200 4.594 -0.394 RESID 369 (A): C 177.710 177.710 177.672 0.038 RESID 369 (A): CA 53.025 53.025 52.018 1.007 RESID 369 (A): CB 18.297 18.297 18.797 -0.500 RESID 369 (A): H 8.211 8.211 8.469 -0.258 RESID 370 (G): N 106.939 106.939 107.691 -0.752 RESID 370 (G): C 173.797 173.797 174.284 -0.487 RESID 370 (G): CA 44.925 44.925 44.353 0.572 RESID 370 (G): H 8.260 8.260 7.978 0.282 RESID 371 (S): N 115.674 115.674 116.714 -1.040 RESID 371 (S): HA 4.410 4.410 4.136 0.274 RESID 371 (S): C 175.503 175.503 173.917 1.586 RESID 371 (S): CA 58.354 58.354 59.011 -0.657 RESID 371 (S): CB 63.073 63.073 62.427 0.646 RESID 371 (S): H 8.031 8.031 8.025 0.006 RESID 372 (V): N 122.743 122.743 117.292 5.451 RESID 372 (V): HA 3.888 3.888 3.938 -0.050 RESID 372 (V): C 175.837 175.837 177.992 -2.155 RESID 372 (V): CA 63.667 63.667 64.755 -1.088 RESID 372 (V): CB 31.136 31.136 31.937 -0.801 RESID 372 (V): H 8.395 8.395 7.936 0.459 RESID 373 (Y): N 118.772 118.772 121.425 -2.653 RESID 373 (Y): HA 4.360 4.360 4.192 0.168 RESID 373 (Y): C 175.419 175.419 177.177 -1.758 RESID 373 (Y): CA 58.684 58.684 60.749 -2.065 RESID 373 (Y): CB 37.783 37.783 37.979 -0.196 RESID 373 (Y): H 7.873 7.873 8.491 -0.618 RESID 374 (A): N 121.455 121.455 121.242 0.213 RESID 374 (A): HA 4.033 4.033 4.017 0.016 RESID 374 (A): C 178.546 178.546 179.357 -0.811 RESID 374 (A): CA 53.955 53.955 54.072 -0.117 RESID 374 (A): CB 18.175 18.175 17.974 0.201 RESID 374 (A): H 7.783 7.783 8.390 -0.607 RESID 375 (G): N 106.616 106.616 106.084 0.532 RESID 375 (G): C 174.516 174.516 175.809 -1.293 RESID 375 (G): CA 45.756 45.756 46.640 -0.884 RESID 375 (G): H 8.163 8.163 7.607 0.556 RESID 376 (I): N 119.238 119.238 120.200 -0.962 RESID 376 (I): HA 4.056 4.056 3.839 0.217 RESID 376 (I): C 176.004 176.004 177.201 -1.197 RESID 376 (I): CA 62.911 62.911 62.785 0.126 RESID 376 (I): CB 37.656 37.656 37.831 -0.175 RESID 376 (I): H 7.982 7.982 7.454 0.528 RESID 377 (L): N 119.788 119.788 120.621 -0.833 RESID 377 (L): HA 4.084 4.084 3.928 0.156 RESID 377 (L): C 177.108 177.108 178.615 -1.507 RESID 377 (L): CA 56.865 56.865 57.905 -1.040 RESID 377 (L): CB 41.424 41.424 41.578 -0.154 RESID 377 (L): H 7.983 7.983 7.348 0.635 RESID 378 (S): N 113.794 113.794 115.334 -1.540 RESID 378 (S): HA 4.142 4.142 4.001 0.141 RESID 378 (S): C 174.985 174.985 176.322 -1.337 RESID 378 (S): CA 60.562 60.562 61.690 -1.128 RESID 378 (S): CB 62.572 62.572 62.866 -0.294 RESID 378 (S): H 7.838 7.838 7.890 -0.052 RESID 379 (Y): N 119.434 119.434 123.110 -3.676 RESID 379 (Y): HA 4.298 4.298 4.247 0.051 RESID 379 (Y): C 176.968 176.968 178.127 -1.159 RESID 379 (Y): CA 59.807 59.807 61.296 -1.489 RESID 379 (Y): CB 37.722 37.722 38.468 -0.746 RESID 379 (Y): H 7.798 7.798 7.592 0.206 RESID 380 (G): N 106.495 106.495 107.121 -0.626 RESID 380 (G): C 174.065 174.065 176.256 -2.191 RESID 380 (G): CA 47.252 47.252 47.197 0.055 RESID 380 (G): H 8.423 8.423 7.779 0.644 RESID 381 (V): N 120.614 120.614 122.071 -1.457 RESID 381 (V): HA 3.760 3.760 3.830 -0.070 RESID 381 (V): C 177.040 177.040 178.236 -1.196 RESID 381 (V): CA 66.109 66.109 66.722 -0.613 RESID 381 (V): CB 30.894 30.894 31.314 -0.420 RESID 381 (V): H 8.408 8.408 8.689 -0.281 RESID 382 (G): N 106.490 106.490 107.923 -1.433 RESID 382 (G): C 173.547 173.547 175.988 -2.441 RESID 382 (G): CA 46.933 46.933 47.472 -0.539 RESID 382 (G): H 8.394 8.394 8.015 0.379 RESID 383 (F): N 120.502 120.502 122.758 -2.256 RESID 383 (F): HA 4.282 4.282 4.286 -0.004 RESID 383 (F): C 175.861 175.861 177.077 -1.216 RESID 383 (F): CA 60.779 60.779 59.368 1.411 RESID 383 (F): CB 38.669 38.669 39.127 -0.458 RESID 383 (F): H 8.500 8.500 7.932 0.568 RESID 384 (F): N 118.012 118.012 120.689 -2.677 RESID 384 (F): HA 4.068 4.068 4.003 0.065 RESID 384 (F): C 175.991 175.991 177.369 -1.378 RESID 384 (F): CA 60.974 60.974 61.879 -0.905 RESID 384 (F): CB 38.513 38.513 38.931 -0.418 RESID 384 (F): H 8.211 8.211 7.930 0.281 RESID 385 (L): N 117.459 117.459 119.416 -1.957 RESID 385 (L): HA 3.841 3.841 3.915 -0.074 RESID 385 (L): C 177.069 177.069 178.904 -1.835 RESID 385 (L): CA 57.403 57.403 58.388 -0.985 RESID 385 (L): CB 40.946 40.946 41.614 -0.668 RESID 385 (L): H 8.428 8.428 8.190 0.238 RESID 386 (F): N 118.179 118.179 119.556 -1.377 RESID 386 (F): HA 3.986 3.986 4.118 -0.132 RESID 386 (F): C 175.574 175.574 177.722 -2.148 RESID 386 (F): CA 60.974 60.974 62.096 -1.122 RESID 386 (F): CB 38.339 38.339 39.356 -1.017 RESID 386 (F): H 8.149 8.149 8.059 0.090 RESID 387 (I): N 117.287 117.287 119.565 -2.278 RESID 387 (I): HA 3.246 3.246 3.597 -0.351 RESID 387 (I): C 175.905 175.905 178.028 -2.123 RESID 387 (I): CA 63.373 63.373 63.656 -0.283 RESID 387 (I): CB 35.754 35.754 36.572 -0.817 RESID 387 (I): H 7.951 7.951 8.290 -0.339 RESID 388 (L): N 119.643 119.643 121.151 -1.508 RESID 388 (L): HA 3.765 3.765 3.959 -0.194 RESID 388 (L): C 177.687 177.687 179.426 -1.739 RESID 388 (L): CA 57.785 57.785 58.591 -0.806 RESID 388 (L): CB 40.930 40.930 41.808 -0.878 RESID 388 (L): H 7.875 7.875 8.145 -0.270 RESID 389 (V): N 117.991 117.991 117.970 0.021 RESID 389 (V): HA 3.421 3.421 3.721 -0.300 RESID 389 (V): C 176.896 176.896 178.309 -1.413 RESID 389 (V): CA 66.705 66.705 65.836 0.869 RESID 389 (V): CB 30.482 30.482 30.717 -0.235 RESID 389 (V): H 8.040 8.040 7.714 0.326 RESID 390 (V): N 118.708 118.708 121.063 -2.355 RESID 390 (V): HA 3.265 3.265 3.583 -0.318 RESID 390 (V): C 178.707 178.707 177.773 0.934 RESID 390 (V): CA 66.509 66.509 66.733 -0.224 RESID 390 (V): CB 30.439 30.439 31.058 -0.619 RESID 390 (V): H 8.091 8.091 8.106 -0.015 RESID 391 (A): N 123.870 123.870 121.701 2.169 RESID 391 (A): HA 3.806 3.806 3.955 -0.149 RESID 391 (A): C 177.586 177.586 179.306 -1.720 RESID 391 (A): CA 55.067 55.067 55.382 -0.315 RESID 391 (A): CB 17.264 17.264 17.991 -0.727 RESID 391 (A): H 8.801 8.801 8.511 0.290 RESID 392 (A): N 119.704 119.704 121.119 -1.415 RESID 392 (A): HA 3.922 3.922 3.937 -0.015 RESID 392 (A): C 178.808 178.808 179.551 -0.743 RESID 392 (A): CA 55.169 55.169 55.032 0.137 RESID 392 (A): CB 18.021 18.021 18.179 -0.158 RESID 392 (A): H 8.491 8.491 7.646 0.845 RESID 393 (V): N 116.061 116.061 118.168 -2.107 RESID 393 (V): HA 3.519 3.519 3.536 -0.017 RESID 393 (V): C 174.066 174.066 178.300 -4.234 RESID 393 (V): CA 66.113 66.113 67.280 -1.167 RESID 393 (V): CB 31.613 31.613 31.344 0.269 RESID 393 (V): H 8.479 8.479 7.796 0.683 RESID 394 (T): N 120.638 120.638 116.979 3.659 RESID 394 (T): HA 3.698 3.698 3.905 -0.207 RESID 394 (T): C 175.868 175.868 177.116 -1.248 RESID 394 (T): CA 67.307 67.307 67.009 0.298 RESID 394 (T): CB 67.335 67.335 68.705 -1.370 RESID 394 (T): H 8.414 8.414 8.285 0.129 RESID 395 (L): N 119.786 119.786 121.666 -1.880 RESID 395 (L): HA 4.008 4.008 4.014 -0.006 RESID 395 (L): C 178.210 178.210 178.595 -0.385 RESID 395 (L): CA 57.298 57.298 57.732 -0.434 RESID 395 (L): CB 41.349 41.349 41.883 -0.534 RESID 395 (L): H 8.356 8.356 8.265 0.091 RESID 396 (C): N 114.171 114.171 117.569 -3.398 RESID 396 (C): HA 4.185 4.185 4.073 0.112 RESID 396 (C): C 175.397 175.397 177.498 -2.101 RESID 396 (C): CA 62.032 62.032 63.850 -1.819 RESID 396 (C): CB 26.660 26.660 27.510 -0.850 RESID 396 (C): H 7.907 7.907 8.299 -0.392 RESID 397 (R): N 117.060 117.060 119.844 -2.784 RESID 397 (R): HA 4.327 4.327 4.095 0.232 RESID 397 (R): C 176.077 176.077 177.658 -1.581 RESID 397 (R): CA 55.841 55.841 58.484 -2.643 RESID 397 (R): CB 29.749 29.749 29.658 0.091 RESID 397 (R): H 7.851 7.851 8.439 -0.588 RESID 398 (L): N 118.975 118.975 119.484 -0.509 RESID 398 (L): HA 4.332 4.332 4.281 0.051 RESID 398 (L): C 175.424 175.424 177.093 -1.669 RESID 398 (L): CA 54.871 54.871 55.708 -0.837 RESID 398 (L): CB 42.004 42.004 42.466 -0.462 RESID 398 (L): H 7.745 7.745 7.570 0.175 N HA C CA CB H RESID 359 (A): 2.150 -0.646 1.702 0.761 -2.523 -0.258 RESID 360 (E): -0.686 -0.682 1.346 0.821 -4.634 -0.667 RESID 361 (E): -1.763 -0.457 0.901 0.796 -3.448 -0.108 RESID 362 (E): -0.535 -0.486 0.148 0.287 -2.469 -0.446 RESID 363 (L): 3.945 -0.647 0.678 1.745 -1.704 -0.454 RESID 364 (V): -2.097 -0.183 0.776 0.346 -2.556 -0.558 RESID 365 (E): -2.413 -0.551 0.894 -0.136 -1.303 -0.439 RESID 366 (A): -3.399 -0.220 1.547 1.004 -3.608 -0.256 RESID 367 (D): -0.419 -0.323 0.918 0.019 -1.931 -0.203 RESID 368 (E): -1.148 -0.127 0.913 -0.728 -3.776 0.008 RESID 369 (A): 0.947 -0.394 0.038 1.007 -0.500 -0.258 RESID 370 (G): -0.752 ----- -0.487 0.572 ----- 0.282 RESID 371 (S): -1.040 0.274 1.586 -0.657 0.646 0.006 RESID 372 (V): 5.451 -0.050 -2.155 -1.088 -0.801 0.459 RESID 373 (Y): -2.653 0.168 -1.758 -2.065 -0.196 -0.618 RESID 374 (A): 0.213 0.016 -0.811 -0.117 0.201 -0.607 RESID 375 (G): 0.532 ----- -1.293 -0.884 ----- 0.556 RESID 376 (I): -0.962 0.217 -1.197 0.126 -0.175 0.528 RESID 377 (L): -0.833 0.156 -1.507 -1.040 -0.154 0.635 RESID 378 (S): -1.540 0.141 -1.337 -1.128 -0.294 -0.052 RESID 379 (Y): -3.676 0.051 -1.159 -1.489 -0.746 0.206 RESID 380 (G): -0.626 ----- -2.191 0.055 ----- 0.644 RESID 381 (V): -1.457 -0.070 -1.196 -0.613 -0.420 -0.281 RESID 382 (G): -1.433 ----- -2.441 -0.539 ----- 0.379 RESID 383 (F): -2.256 -0.004 -1.216 1.411 -0.458 0.568 RESID 384 (F): -2.677 0.065 -1.378 -0.905 -0.418 0.281 RESID 385 (L): -1.957 -0.074 -1.835 -0.985 -0.668 0.238 RESID 386 (F): -1.377 -0.132 -2.148 -1.122 -1.017 0.090 RESID 387 (I): -2.278 -0.351 -2.123 -0.283 -0.817 -0.339 RESID 388 (L): -1.508 -0.194 -1.739 -0.806 -0.878 -0.270 RESID 389 (V): 0.021 -0.300 -1.413 0.869 -0.235 0.326 RESID 390 (V): -2.355 -0.318 0.934 -0.224 -0.619 -0.015 RESID 391 (A): 2.169 -0.149 -1.720 -0.315 -0.727 0.290 RESID 392 (A): -1.415 -0.015 -0.743 0.137 -0.158 0.845 RESID 393 (V): -2.107 -0.017 -4.234 -1.167 0.269 0.683 RESID 394 (T): 3.659 -0.207 -1.248 0.298 -1.370 0.129 RESID 395 (L): -1.880 -0.006 -0.385 -0.434 -0.534 0.091 RESID 396 (C): -3.398 0.112 -2.101 -1.819 -0.850 -0.392 RESID 397 (R): -2.784 0.232 -1.581 -2.643 0.091 -0.588 RESID 398 (L): -0.509 0.051 -1.669 -0.837 -0.462 0.175 DATA CS_STAT_INFO N RMS: 2.166 ppm Count: 40 Average Difference: 0.871 +/- 2.008 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 45 Average Difference: 0.103 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.547 ppm Count: 41 Average Difference: 0.758 +/- 1.365 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 41 Average Difference: 0.291 +/- 0.947 ppm DATA CS_STAT_INFO CB RMS: 1.666 ppm Count: 37 Average Difference: 1.121 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 40 Average Difference: -0.015 +/- 0.420 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 4.457 0.040 RESID 358 (P): C 175.369 175.369 176.927 -1.558 RESID 358 (P): CA 62.556 62.556 63.218 -0.662 RESID 358 (P): CB 31.352 31.352 32.264 -0.912 RESID 359 (A): N 123.676 123.676 122.150 1.526 RESID 359 (A): HA 4.247 4.247 4.656 -0.409 RESID 359 (A): C 177.476 177.476 176.331 1.145 RESID 359 (A): CA 52.308 52.308 51.662 0.646 RESID 359 (A): CB 18.465 18.465 21.114 -2.649 RESID 359 (A): H 8.342 8.342 7.829 0.513 RESID 360 (E): N 119.142 119.142 119.108 0.034 RESID 360 (E): HA 4.150 4.150 4.451 -0.301 RESID 360 (E): C 176.229 176.229 175.322 0.907 RESID 360 (E): CA 56.903 56.903 55.533 1.370 RESID 360 (E): CB 28.168 28.168 31.935 -3.767 RESID 360 (E): H 8.401 8.401 8.410 -0.009 RESID 361 (E): N 119.676 119.676 121.214 -1.538 RESID 361 (E): HA 4.181 4.181 4.627 -0.446 RESID 361 (E): C 175.868 175.868 175.277 0.591 RESID 361 (E): CA 56.465 56.465 56.216 0.249 RESID 361 (E): CB 28.033 28.033 30.601 -2.568 RESID 361 (E): H 8.303 8.303 8.687 -0.384 RESID 362 (E): N 120.421 120.421 123.435 -3.014 RESID 362 (E): HA 4.201 4.201 4.660 -0.459 RESID 362 (E): C 175.757 175.757 175.413 0.344 RESID 362 (E): CA 56.222 56.222 56.581 -0.359 RESID 362 (E): CB 28.458 28.458 30.946 -2.488 RESID 362 (E): H 8.058 8.058 8.706 -0.648 RESID 363 (L): N 122.513 122.513 119.007 3.506 RESID 363 (L): HA 4.234 4.234 4.748 -0.514 RESID 363 (L): C 176.450 176.450 174.690 1.760 RESID 363 (L): CA 56.201 56.201 55.007 1.194 RESID 363 (L): CB 41.301 41.301 42.345 -1.044 RESID 363 (L): H 8.013 8.013 8.167 -0.154 RESID 364 (V): N 119.958 119.958 120.492 -0.534 RESID 364 (V): HA 4.075 4.075 4.264 -0.189 RESID 364 (V): C 175.503 175.503 175.060 0.443 RESID 364 (V): CA 61.769 61.769 61.228 0.541 RESID 364 (V): CB 32.058 32.058 35.147 -3.089 RESID 364 (V): H 7.888 7.888 8.263 -0.375 RESID 365 (E): N 123.770 123.770 126.568 -2.798 RESID 365 (E): HA 4.221 4.221 4.664 -0.443 RESID 365 (E): C 175.586 175.586 175.036 0.550 RESID 365 (E): CA 55.814 55.814 56.145 -0.331 RESID 365 (E): CB 28.917 28.917 29.654 -0.737 RESID 365 (E): H 8.243 8.243 8.554 -0.311 RESID 366 (A): N 124.860 124.860 127.703 -2.843 RESID 366 (A): HA 4.251 4.251 4.397 -0.146 RESID 366 (A): C 176.891 176.891 175.832 1.059 RESID 366 (A): CA 52.288 52.288 51.596 0.692 RESID 366 (A): CB 17.273 17.273 20.757 -3.484 RESID 366 (A): H 8.172 8.172 8.266 -0.094 RESID 367 (D): N 119.351 119.351 120.788 -1.437 RESID 367 (D): HA 4.541 4.541 4.867 -0.326 RESID 367 (D): C 175.854 175.854 174.928 0.926 RESID 367 (D): CA 54.038 54.038 54.324 -0.286 RESID 367 (D): CB 38.722 38.722 41.109 -2.387 RESID 367 (D): H 8.227 8.227 8.380 -0.153 RESID 368 (E): N 120.898 120.898 124.040 -3.142 RESID 368 (E): HA 4.221 4.221 4.436 -0.215 RESID 368 (E): C 175.871 175.871 176.275 -0.404 RESID 368 (E): CA 56.153 56.153 56.227 -0.075 RESID 368 (E): CB 28.058 28.058 31.408 -3.350 RESID 368 (E): H 8.240 8.240 8.089 0.151 RESID 369 (A): N 124.052 124.052 126.057 -2.005 RESID 369 (A): HA 4.200 4.200 4.136 0.064 RESID 369 (A): C 177.710 177.710 179.288 -1.578 RESID 369 (A): CA 53.025 53.025 54.684 -1.659 RESID 369 (A): CB 18.297 18.297 18.818 -0.521 RESID 369 (A): H 8.211 8.211 8.646 -0.435 RESID 370 (G): N 106.939 106.939 105.013 1.926 RESID 370 (G): C 173.797 173.797 175.662 -1.865 RESID 370 (G): CA 44.925 44.925 46.723 -1.798 RESID 370 (G): H 8.260 8.260 8.637 -0.377 RESID 371 (S): N 115.674 115.674 113.875 1.799 RESID 371 (S): HA 4.410 4.410 4.734 -0.324 RESID 371 (S): C 175.503 175.503 174.825 0.678 RESID 371 (S): CA 58.354 58.354 58.633 -0.279 RESID 371 (S): CB 63.073 63.073 64.731 -1.658 RESID 371 (S): H 8.031 8.031 8.099 -0.068 RESID 372 (V): N 122.743 122.743 120.915 1.828 RESID 372 (V): HA 3.888 3.888 4.021 -0.133 RESID 372 (V): C 175.837 175.837 178.080 -2.243 RESID 372 (V): CA 63.667 63.667 65.517 -1.850 RESID 372 (V): CB 31.136 31.136 31.993 -0.857 RESID 372 (V): H 8.395 8.395 7.107 1.288 RESID 373 (Y): N 118.772 118.772 121.847 -3.075 RESID 373 (Y): HA 4.360 4.360 4.240 0.120 RESID 373 (Y): C 175.419 175.419 177.476 -2.057 RESID 373 (Y): CA 58.684 58.684 60.556 -1.872 RESID 373 (Y): CB 37.783 37.783 38.237 -0.454 RESID 373 (Y): H 7.873 7.873 7.947 -0.074 RESID 374 (A): N 121.455 121.455 121.418 0.037 RESID 374 (A): HA 4.033 4.033 4.000 0.033 RESID 374 (A): C 178.546 178.546 179.331 -0.785 RESID 374 (A): CA 53.955 53.955 54.561 -0.606 RESID 374 (A): CB 18.175 18.175 17.940 0.235 RESID 374 (A): H 7.783 7.783 8.056 -0.273 RESID 375 (G): N 106.616 106.616 106.059 0.557 RESID 375 (G): C 174.516 174.516 175.974 -1.458 RESID 375 (G): CA 45.756 45.756 46.714 -0.958 RESID 375 (G): H 8.163 8.163 7.605 0.558 RESID 376 (I): N 119.238 119.238 120.659 -1.421 RESID 376 (I): HA 4.056 4.056 3.856 0.200 RESID 376 (I): C 176.004 176.004 177.092 -1.088 RESID 376 (I): CA 62.911 62.911 62.869 0.042 RESID 376 (I): CB 37.656 37.656 37.811 -0.155 RESID 376 (I): H 7.982 7.982 7.631 0.351 RESID 377 (L): N 119.788 119.788 120.822 -1.034 RESID 377 (L): HA 4.084 4.084 3.935 0.149 RESID 377 (L): C 177.108 177.108 178.717 -1.609 RESID 377 (L): CA 56.865 56.865 57.925 -1.060 RESID 377 (L): CB 41.424 41.424 41.607 -0.183 RESID 377 (L): H 7.983 7.983 7.488 0.495 RESID 378 (S): N 113.794 113.794 115.779 -1.985 RESID 378 (S): HA 4.142 4.142 4.024 0.118 RESID 378 (S): C 174.985 174.985 176.317 -1.332 RESID 378 (S): CA 60.562 60.562 61.979 -1.417 RESID 378 (S): CB 62.572 62.572 62.567 0.005 RESID 378 (S): H 7.838 7.838 7.891 -0.053 RESID 379 (Y): N 119.434 119.434 122.999 -3.565 RESID 379 (Y): HA 4.298 4.298 4.263 0.035 RESID 379 (Y): C 176.968 176.968 178.035 -1.067 RESID 379 (Y): CA 59.807 59.807 61.485 -1.678 RESID 379 (Y): CB 37.722 37.722 38.412 -0.690 RESID 379 (Y): H 7.798 7.798 7.577 0.221 RESID 380 (G): N 106.495 106.495 107.018 -0.523 RESID 380 (G): C 174.065 174.065 176.426 -2.361 RESID 380 (G): CA 47.252 47.252 47.163 0.089 RESID 380 (G): H 8.423 8.423 7.827 0.596 RESID 381 (V): N 120.614 120.614 122.018 -1.404 RESID 381 (V): HA 3.760 3.760 3.842 -0.082 RESID 381 (V): C 177.040 177.040 178.363 -1.323 RESID 381 (V): CA 66.109 66.109 65.672 0.437 RESID 381 (V): CB 30.894 30.894 30.827 0.067 RESID 381 (V): H 8.408 8.408 8.751 -0.343 RESID 382 (G): N 106.490 106.490 108.371 -1.881 RESID 382 (G): C 173.547 173.547 176.105 -2.558 RESID 382 (G): CA 46.933 46.933 47.480 -0.547 RESID 382 (G): H 8.394 8.394 8.115 0.279 RESID 383 (F): N 120.502 120.502 122.763 -2.261 RESID 383 (F): HA 4.282 4.282 4.274 0.008 RESID 383 (F): C 175.861 175.861 177.107 -1.246 RESID 383 (F): CA 60.779 60.779 59.437 1.342 RESID 383 (F): CB 38.669 38.669 39.119 -0.450 RESID 383 (F): H 8.500 8.500 7.933 0.567 RESID 384 (F): N 118.012 118.012 120.731 -2.719 RESID 384 (F): HA 4.068 4.068 4.010 0.058 RESID 384 (F): C 175.991 175.991 177.406 -1.415 RESID 384 (F): CA 60.974 60.974 61.805 -0.831 RESID 384 (F): CB 38.513 38.513 38.970 -0.457 RESID 384 (F): H 8.211 8.211 7.923 0.288 RESID 385 (L): N 117.459 117.459 119.224 -1.765 RESID 385 (L): HA 3.841 3.841 3.920 -0.079 RESID 385 (L): C 177.069 177.069 178.970 -1.901 RESID 385 (L): CA 57.403 57.403 58.282 -0.879 RESID 385 (L): CB 40.946 40.946 41.454 -0.508 RESID 385 (L): H 8.428 8.428 8.191 0.237 RESID 386 (F): N 118.179 118.179 119.654 -1.475 RESID 386 (F): HA 3.986 3.986 4.120 -0.134 RESID 386 (F): C 175.574 175.574 177.790 -2.216 RESID 386 (F): CA 60.974 60.974 62.136 -1.162 RESID 386 (F): CB 38.339 38.339 39.352 -1.013 RESID 386 (F): H 8.149 8.149 8.093 0.056 RESID 387 (I): N 117.287 117.287 119.565 -2.278 RESID 387 (I): HA 3.246 3.246 3.596 -0.350 RESID 387 (I): C 175.905 175.905 178.025 -2.120 RESID 387 (I): CA 63.373 63.373 63.653 -0.280 RESID 387 (I): CB 35.754 35.754 36.578 -0.824 RESID 387 (I): H 7.951 7.951 8.284 -0.333 RESID 388 (L): N 119.643 119.643 121.181 -1.538 RESID 388 (L): HA 3.765 3.765 3.957 -0.192 RESID 388 (L): C 177.687 177.687 179.435 -1.748 RESID 388 (L): CA 57.785 57.785 58.577 -0.791 RESID 388 (L): CB 40.930 40.930 41.799 -0.869 RESID 388 (L): H 7.875 7.875 8.160 -0.285 RESID 389 (V): N 117.991 117.991 118.099 -0.108 RESID 389 (V): HA 3.421 3.421 3.722 -0.301 RESID 389 (V): C 176.896 176.896 178.361 -1.465 RESID 389 (V): CA 66.705 66.705 65.610 1.095 RESID 389 (V): CB 30.482 30.482 30.584 -0.102 RESID 389 (V): H 8.040 8.040 7.704 0.336 RESID 390 (V): N 118.708 118.708 121.334 -2.626 RESID 390 (V): HA 3.265 3.265 3.615 -0.350 RESID 390 (V): C 178.707 178.707 177.538 1.169 RESID 390 (V): CA 66.509 66.509 65.960 0.549 RESID 390 (V): CB 30.439 30.439 30.896 -0.458 RESID 390 (V): H 8.091 8.091 8.064 0.027 RESID 391 (A): N 123.870 123.870 121.490 2.380 RESID 391 (A): HA 3.806 3.806 3.961 -0.155 RESID 391 (A): C 177.586 177.586 179.402 -1.816 RESID 391 (A): CA 55.067 55.067 55.346 -0.279 RESID 391 (A): CB 17.264 17.264 17.876 -0.612 RESID 391 (A): H 8.801 8.801 8.440 0.361 RESID 392 (A): N 119.704 119.704 121.332 -1.628 RESID 392 (A): HA 3.922 3.922 3.941 -0.019 RESID 392 (A): C 178.808 178.808 179.613 -0.805 RESID 392 (A): CA 55.169 55.169 55.003 0.166 RESID 392 (A): CB 18.021 18.021 18.264 -0.243 RESID 392 (A): H 8.491 8.491 7.654 0.837 RESID 393 (V): N 116.061 116.061 118.494 -2.433 RESID 393 (V): HA 3.519 3.519 3.492 0.027 RESID 393 (V): C 174.066 174.066 178.256 -4.190 RESID 393 (V): CA 66.113 66.113 67.396 -1.283 RESID 393 (V): CB 31.613 31.613 31.718 -0.105 RESID 393 (V): H 8.479 8.479 7.718 0.761 RESID 394 (T): N 120.638 120.638 116.820 3.818 RESID 394 (T): HA 3.698 3.698 3.882 -0.184 RESID 394 (T): C 175.868 175.868 177.117 -1.249 RESID 394 (T): CA 67.307 67.307 67.210 0.097 RESID 394 (T): CB 67.335 67.335 68.718 -1.383 RESID 394 (T): H 8.414 8.414 8.183 0.231 RESID 395 (L): N 119.786 119.786 121.780 -1.994 RESID 395 (L): HA 4.008 4.008 4.054 -0.046 RESID 395 (L): C 178.210 178.210 178.915 -0.705 RESID 395 (L): CA 57.298 57.298 57.655 -0.357 RESID 395 (L): CB 41.349 41.349 41.808 -0.459 RESID 395 (L): H 8.356 8.356 8.431 -0.075 RESID 396 (C): N 114.171 114.171 117.704 -3.533 RESID 396 (C): HA 4.185 4.185 4.131 0.054 RESID 396 (C): C 175.397 175.397 177.533 -2.136 RESID 396 (C): CA 62.032 62.032 62.617 -0.585 RESID 396 (C): CB 26.660 26.660 26.985 -0.325 RESID 396 (C): H 7.907 7.907 8.267 -0.360 RESID 397 (R): N 117.060 117.060 119.225 -2.165 RESID 397 (R): HA 4.327 4.327 4.130 0.197 RESID 397 (R): C 176.077 176.077 177.774 -1.697 RESID 397 (R): CA 55.841 55.841 58.160 -2.319 RESID 397 (R): CB 29.749 29.749 29.574 0.175 RESID 397 (R): H 7.851 7.851 8.495 -0.644 RESID 398 (L): N 118.975 118.975 119.797 -0.822 RESID 398 (L): HA 4.332 4.332 4.260 0.072 RESID 398 (L): C 175.424 175.424 177.235 -1.811 RESID 398 (L): CA 54.871 54.871 55.895 -1.024 RESID 398 (L): CB 42.004 42.004 42.343 -0.339 RESID 398 (L): H 7.745 7.745 7.567 0.178 N HA C CA CB H RESID 359 (A): 1.526 -0.409 1.145 0.646 -2.649 0.513 RESID 360 (E): 0.034 -0.301 0.907 1.370 -3.767 -0.009 RESID 361 (E): -1.538 -0.446 0.591 0.249 -2.568 -0.384 RESID 362 (E): -3.014 -0.459 0.344 -0.359 -2.488 -0.648 RESID 363 (L): 3.506 -0.514 1.760 1.194 -1.044 -0.154 RESID 364 (V): -0.534 -0.189 0.443 0.541 -3.089 -0.375 RESID 365 (E): -2.798 -0.443 0.550 -0.331 -0.737 -0.311 RESID 366 (A): -2.843 -0.146 1.059 0.692 -3.484 -0.094 RESID 367 (D): -1.437 -0.326 0.926 -0.286 -2.387 -0.153 RESID 368 (E): -3.142 -0.215 -0.404 -0.075 -3.350 0.151 RESID 369 (A): -2.005 0.064 -1.578 -1.659 -0.521 -0.435 RESID 370 (G): 1.926 ----- -1.865 -1.798 ----- -0.377 RESID 371 (S): 1.799 -0.324 0.678 -0.279 -1.658 -0.068 RESID 372 (V): 1.828 -0.133 -2.243 -1.850 -0.857 1.288 RESID 373 (Y): -3.075 0.120 -2.057 -1.872 -0.454 -0.074 RESID 374 (A): 0.037 0.033 -0.785 -0.606 0.235 -0.273 RESID 375 (G): 0.557 ----- -1.458 -0.958 ----- 0.558 RESID 376 (I): -1.421 0.200 -1.088 0.042 -0.155 0.351 RESID 377 (L): -1.034 0.149 -1.609 -1.060 -0.183 0.495 RESID 378 (S): -1.985 0.118 -1.332 -1.417 0.005 -0.053 RESID 379 (Y): -3.565 0.035 -1.067 -1.678 -0.690 0.221 RESID 380 (G): -0.523 ----- -2.361 0.089 ----- 0.596 RESID 381 (V): -1.404 -0.082 -1.323 0.437 0.067 -0.343 RESID 382 (G): -1.881 ----- -2.558 -0.547 ----- 0.279 RESID 383 (F): -2.261 0.008 -1.246 1.342 -0.450 0.567 RESID 384 (F): -2.719 0.058 -1.415 -0.831 -0.457 0.288 RESID 385 (L): -1.765 -0.079 -1.901 -0.879 -0.508 0.237 RESID 386 (F): -1.475 -0.134 -2.216 -1.162 -1.013 0.056 RESID 387 (I): -2.278 -0.350 -2.120 -0.280 -0.824 -0.333 RESID 388 (L): -1.538 -0.192 -1.748 -0.791 -0.869 -0.285 RESID 389 (V): -0.108 -0.301 -1.465 1.095 -0.102 0.336 RESID 390 (V): -2.626 -0.350 1.169 0.549 -0.458 0.027 RESID 391 (A): 2.380 -0.155 -1.816 -0.279 -0.612 0.361 RESID 392 (A): -1.628 -0.019 -0.805 0.166 -0.243 0.837 RESID 393 (V): -2.433 0.027 -4.190 -1.283 -0.105 0.761 RESID 394 (T): 3.818 -0.184 -1.249 0.097 -1.383 0.231 RESID 395 (L): -1.994 -0.046 -0.705 -0.357 -0.459 -0.075 RESID 396 (C): -3.533 0.054 -2.136 -0.585 -0.325 -0.360 RESID 397 (R): -2.165 0.197 -1.697 -2.319 0.175 -0.644 RESID 398 (L): -0.822 0.072 -1.811 -1.024 -0.339 0.178 DATA CS_STAT_INFO N RMS: 2.160 ppm Count: 40 Average Difference: 1.053 +/- 1.910 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 45 Average Difference: 0.069 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 1.617 ppm Count: 41 Average Difference: 0.981 +/- 1.301 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 41 Average Difference: 0.408 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 1.523 ppm Count: 37 Average Difference: 1.045 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 40 Average Difference: -0.072 +/- 0.427 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 4.525 -0.028 RESID 358 (P): C 175.369 175.369 175.909 -0.540 RESID 358 (P): CA 62.556 62.556 63.119 -0.563 RESID 358 (P): CB 31.352 31.352 30.705 0.647 RESID 359 (A): N 123.676 123.676 127.272 -3.596 RESID 359 (A): HA 4.247 4.247 4.543 -0.296 RESID 359 (A): C 177.476 177.476 176.765 0.711 RESID 359 (A): CA 52.308 52.308 52.255 0.053 RESID 359 (A): CB 18.465 18.465 20.225 -1.760 RESID 359 (A): H 8.342 8.342 8.161 0.181 RESID 360 (E): N 119.142 119.142 122.012 -2.870 RESID 360 (E): HA 4.150 4.150 4.529 -0.379 RESID 360 (E): C 176.229 176.229 175.743 0.486 RESID 360 (E): CA 56.903 56.903 56.196 0.707 RESID 360 (E): CB 28.168 28.168 30.978 -2.810 RESID 360 (E): H 8.401 8.401 8.744 -0.343 RESID 361 (E): N 119.676 119.676 120.563 -0.887 RESID 361 (E): HA 4.181 4.181 4.582 -0.401 RESID 361 (E): C 175.868 175.868 175.082 0.786 RESID 361 (E): CA 56.465 56.465 55.500 0.965 RESID 361 (E): CB 28.033 28.033 31.465 -3.432 RESID 361 (E): H 8.303 8.303 8.403 -0.100 RESID 362 (E): N 120.421 120.421 120.145 0.276 RESID 362 (E): HA 4.201 4.201 4.824 -0.623 RESID 362 (E): C 175.757 175.757 175.231 0.526 RESID 362 (E): CA 56.222 56.222 55.953 0.269 RESID 362 (E): CB 28.458 28.458 30.629 -2.171 RESID 362 (E): H 8.058 8.058 8.616 -0.558 RESID 363 (L): N 122.513 122.513 122.678 -0.165 RESID 363 (L): HA 4.234 4.234 4.733 -0.499 RESID 363 (L): C 176.450 176.450 176.068 0.382 RESID 363 (L): CA 56.201 56.201 54.445 1.756 RESID 363 (L): CB 41.301 41.301 43.882 -2.581 RESID 363 (L): H 8.013 8.013 8.351 -0.338 RESID 364 (V): N 119.958 119.958 121.465 -1.507 RESID 364 (V): HA 4.075 4.075 4.385 -0.310 RESID 364 (V): C 175.503 175.503 175.196 0.307 RESID 364 (V): CA 61.769 61.769 61.551 0.218 RESID 364 (V): CB 32.058 32.058 34.476 -2.418 RESID 364 (V): H 7.888 7.888 8.288 -0.400 RESID 365 (E): N 123.770 123.770 126.748 -2.978 RESID 365 (E): HA 4.221 4.221 4.303 -0.082 RESID 365 (E): C 175.586 175.586 175.799 -0.213 RESID 365 (E): CA 55.814 55.814 56.725 -0.911 RESID 365 (E): CB 28.917 28.917 29.776 -0.859 RESID 365 (E): H 8.243 8.243 8.641 -0.398 RESID 366 (A): N 124.860 124.860 128.177 -3.317 RESID 366 (A): HA 4.251 4.251 4.335 -0.084 RESID 366 (A): C 176.891 176.891 175.445 1.446 RESID 366 (A): CA 52.288 52.288 51.536 0.752 RESID 366 (A): CB 17.273 17.273 20.675 -3.402 RESID 366 (A): H 8.172 8.172 8.226 -0.054 RESID 367 (D): N 119.351 119.351 120.924 -1.573 RESID 367 (D): HA 4.541 4.541 4.854 -0.313 RESID 367 (D): C 175.854 175.854 175.304 0.550 RESID 367 (D): CA 54.038 54.038 54.219 -0.181 RESID 367 (D): CB 38.722 38.722 40.798 -2.076 RESID 367 (D): H 8.227 8.227 8.444 -0.217 RESID 368 (E): N 120.898 120.898 122.919 -2.021 RESID 368 (E): HA 4.221 4.221 4.491 -0.270 RESID 368 (E): C 175.871 175.871 175.870 0.001 RESID 368 (E): CA 56.153 56.153 55.819 0.334 RESID 368 (E): CB 28.058 28.058 30.748 -2.690 RESID 368 (E): H 8.240 8.240 8.057 0.183 RESID 369 (A): N 124.052 124.052 123.066 0.986 RESID 369 (A): HA 4.200 4.200 4.171 0.029 RESID 369 (A): C 177.710 177.710 179.466 -1.756 RESID 369 (A): CA 53.025 53.025 54.759 -1.734 RESID 369 (A): CB 18.297 18.297 18.200 0.097 RESID 369 (A): H 8.211 8.211 8.728 -0.517 RESID 370 (G): N 106.939 106.939 104.818 2.121 RESID 370 (G): C 173.797 173.797 175.404 -1.607 RESID 370 (G): CA 44.925 44.925 46.250 -1.325 RESID 370 (G): H 8.260 8.260 8.688 -0.428 RESID 371 (S): N 115.674 115.674 113.728 1.946 RESID 371 (S): HA 4.410 4.410 4.690 -0.280 RESID 371 (S): C 175.503 175.503 174.759 0.744 RESID 371 (S): CA 58.354 58.354 57.900 0.454 RESID 371 (S): CB 63.073 63.073 64.487 -1.414 RESID 371 (S): H 8.031 8.031 8.002 0.029 RESID 372 (V): N 122.743 122.743 120.296 2.447 RESID 372 (V): HA 3.888 3.888 3.928 -0.040 RESID 372 (V): C 175.837 175.837 177.520 -1.683 RESID 372 (V): CA 63.667 63.667 64.932 -1.265 RESID 372 (V): CB 31.136 31.136 32.057 -0.921 RESID 372 (V): H 8.395 8.395 7.136 1.259 RESID 373 (Y): N 118.772 118.772 121.609 -2.837 RESID 373 (Y): HA 4.360 4.360 4.225 0.135 RESID 373 (Y): C 175.419 175.419 177.338 -1.919 RESID 373 (Y): CA 58.684 58.684 60.982 -2.298 RESID 373 (Y): CB 37.783 37.783 38.362 -0.579 RESID 373 (Y): H 7.873 7.873 7.803 0.070 RESID 374 (A): N 121.455 121.455 121.966 -0.511 RESID 374 (A): HA 4.033 4.033 3.998 0.035 RESID 374 (A): C 178.546 178.546 179.447 -0.901 RESID 374 (A): CA 53.955 53.955 54.869 -0.914 RESID 374 (A): CB 18.175 18.175 17.877 0.298 RESID 374 (A): H 7.783 7.783 8.379 -0.596 RESID 375 (G): N 106.616 106.616 106.021 0.595 RESID 375 (G): C 174.516 174.516 176.034 -1.518 RESID 375 (G): CA 45.756 45.756 46.731 -0.975 RESID 375 (G): H 8.163 8.163 7.687 0.476 RESID 376 (I): N 119.238 119.238 121.059 -1.821 RESID 376 (I): HA 4.056 4.056 3.903 0.153 RESID 376 (I): C 176.004 176.004 178.118 -2.114 RESID 376 (I): CA 62.911 62.911 63.399 -0.488 RESID 376 (I): CB 37.656 37.656 37.958 -0.302 RESID 376 (I): H 7.982 7.982 8.190 -0.208 RESID 377 (L): N 119.788 119.788 121.550 -1.762 RESID 377 (L): HA 4.084 4.084 4.028 0.056 RESID 377 (L): C 177.108 177.108 178.653 -1.545 RESID 377 (L): CA 56.865 56.865 58.225 -1.360 RESID 377 (L): CB 41.424 41.424 41.460 -0.036 RESID 377 (L): H 7.983 7.983 7.460 0.523 RESID 378 (S): N 113.794 113.794 115.560 -1.766 RESID 378 (S): HA 4.142 4.142 4.034 0.108 RESID 378 (S): C 174.985 174.985 176.458 -1.473 RESID 378 (S): CA 60.562 60.562 61.897 -1.335 RESID 378 (S): CB 62.572 62.572 62.849 -0.277 RESID 378 (S): H 7.838 7.838 7.907 -0.069 RESID 379 (Y): N 119.434 119.434 122.870 -3.436 RESID 379 (Y): HA 4.298 4.298 4.314 -0.016 RESID 379 (Y): C 176.968 176.968 178.179 -1.211 RESID 379 (Y): CA 59.807 59.807 61.840 -2.033 RESID 379 (Y): CB 37.722 37.722 38.196 -0.474 RESID 379 (Y): H 7.798 7.798 7.927 -0.129 RESID 380 (G): N 106.495 106.495 106.967 -0.472 RESID 380 (G): C 174.065 174.065 176.400 -2.335 RESID 380 (G): CA 47.252 47.252 47.156 0.096 RESID 380 (G): H 8.423 8.423 7.859 0.564 RESID 381 (V): N 120.614 120.614 122.082 -1.468 RESID 381 (V): HA 3.760 3.760 3.853 -0.093 RESID 381 (V): C 177.040 177.040 178.254 -1.214 RESID 381 (V): CA 66.109 66.109 66.773 -0.664 RESID 381 (V): CB 30.894 30.894 31.337 -0.444 RESID 381 (V): H 8.408 8.408 8.704 -0.296 RESID 382 (G): N 106.490 106.490 107.885 -1.395 RESID 382 (G): C 173.547 173.547 176.019 -2.472 RESID 382 (G): CA 46.933 46.933 47.488 -0.555 RESID 382 (G): H 8.394 8.394 8.008 0.386 RESID 383 (F): N 120.502 120.502 122.791 -2.289 RESID 383 (F): HA 4.282 4.282 4.297 -0.015 RESID 383 (F): C 175.861 175.861 177.081 -1.220 RESID 383 (F): CA 60.779 60.779 59.376 1.403 RESID 383 (F): CB 38.669 38.669 39.137 -0.468 RESID 383 (F): H 8.500 8.500 7.944 0.556 RESID 384 (F): N 118.012 118.012 120.686 -2.674 RESID 384 (F): HA 4.068 4.068 4.016 0.052 RESID 384 (F): C 175.991 175.991 177.385 -1.394 RESID 384 (F): CA 60.974 60.974 61.892 -0.918 RESID 384 (F): CB 38.513 38.513 38.915 -0.402 RESID 384 (F): H 8.211 8.211 7.965 0.246 RESID 385 (L): N 117.459 117.459 119.552 -2.093 RESID 385 (L): HA 3.841 3.841 3.919 -0.078 RESID 385 (L): C 177.069 177.069 178.886 -1.817 RESID 385 (L): CA 57.403 57.403 58.444 -1.041 RESID 385 (L): CB 40.946 40.946 41.779 -0.833 RESID 385 (L): H 8.428 8.428 8.211 0.217 RESID 386 (F): N 118.179 118.179 119.542 -1.363 RESID 386 (F): HA 3.986 3.986 4.117 -0.131 RESID 386 (F): C 175.574 175.574 177.727 -2.153 RESID 386 (F): CA 60.974 60.974 62.095 -1.121 RESID 386 (F): CB 38.339 38.339 39.338 -0.999 RESID 386 (F): H 8.149 8.149 8.064 0.085 RESID 387 (I): N 117.287 117.287 119.606 -2.319 RESID 387 (I): HA 3.246 3.246 3.596 -0.350 RESID 387 (I): C 175.905 175.905 178.032 -2.127 RESID 387 (I): CA 63.373 63.373 63.686 -0.313 RESID 387 (I): CB 35.754 35.754 36.581 -0.827 RESID 387 (I): H 7.951 7.951 8.306 -0.355 RESID 388 (L): N 119.643 119.643 121.073 -1.430 RESID 388 (L): HA 3.765 3.765 3.940 -0.175 RESID 388 (L): C 177.687 177.687 179.319 -1.632 RESID 388 (L): CA 57.785 57.785 58.728 -0.943 RESID 388 (L): CB 40.930 40.930 41.863 -0.933 RESID 388 (L): H 7.875 7.875 8.100 -0.225 RESID 389 (V): N 117.991 117.991 118.190 -0.199 RESID 389 (V): HA 3.421 3.421 3.614 -0.193 RESID 389 (V): C 176.896 176.896 177.943 -1.047 RESID 389 (V): CA 66.705 66.705 66.388 0.317 RESID 389 (V): CB 30.482 30.482 31.589 -1.107 RESID 389 (V): H 8.040 8.040 7.657 0.383 RESID 390 (V): N 118.708 118.708 120.586 -1.878 RESID 390 (V): HA 3.265 3.265 3.535 -0.270 RESID 390 (V): C 178.707 178.707 177.341 1.366 RESID 390 (V): CA 66.509 66.509 67.058 -0.549 RESID 390 (V): CB 30.439 30.439 31.710 -1.271 RESID 390 (V): H 8.091 8.091 8.011 0.080 RESID 391 (A): N 123.870 123.870 121.297 2.573 RESID 391 (A): HA 3.806 3.806 3.941 -0.135 RESID 391 (A): C 177.586 177.586 179.282 -1.696 RESID 391 (A): CA 55.067 55.067 55.343 -0.276 RESID 391 (A): CB 17.264 17.264 17.844 -0.580 RESID 391 (A): H 8.801 8.801 8.429 0.372 RESID 392 (A): N 119.704 119.704 121.236 -1.532 RESID 392 (A): HA 3.922 3.922 3.938 -0.016 RESID 392 (A): C 178.808 178.808 179.619 -0.811 RESID 392 (A): CA 55.169 55.169 55.029 0.140 RESID 392 (A): CB 18.021 18.021 18.215 -0.194 RESID 392 (A): H 8.491 8.491 7.647 0.844 RESID 393 (V): N 116.061 116.061 118.457 -2.396 RESID 393 (V): HA 3.519 3.519 3.484 0.035 RESID 393 (V): C 174.066 174.066 178.276 -4.210 RESID 393 (V): CA 66.113 66.113 66.939 -0.826 RESID 393 (V): CB 31.613 31.613 31.624 -0.011 RESID 393 (V): H 8.479 8.479 7.748 0.731 RESID 394 (T): N 120.638 120.638 116.627 4.011 RESID 394 (T): HA 3.698 3.698 3.898 -0.200 RESID 394 (T): C 175.868 175.868 177.019 -1.151 RESID 394 (T): CA 67.307 67.307 67.078 0.229 RESID 394 (T): CB 67.335 67.335 68.724 -1.389 RESID 394 (T): H 8.414 8.414 8.257 0.157 RESID 395 (L): N 119.786 119.786 121.373 -1.587 RESID 395 (L): HA 4.008 4.008 4.072 -0.064 RESID 395 (L): C 178.210 178.210 178.559 -0.349 RESID 395 (L): CA 57.298 57.298 57.856 -0.558 RESID 395 (L): CB 41.349 41.349 41.785 -0.437 RESID 395 (L): H 8.356 8.356 8.323 0.033 RESID 396 (C): N 114.171 114.171 118.396 -4.225 RESID 396 (C): HA 4.185 4.185 4.014 0.171 RESID 396 (C): C 175.397 175.397 177.430 -2.033 RESID 396 (C): CA 62.032 62.032 63.692 -1.660 RESID 396 (C): CB 26.660 26.660 27.620 -0.960 RESID 396 (C): H 7.907 7.907 8.238 -0.331 RESID 397 (R): N 117.060 117.060 119.284 -2.224 RESID 397 (R): HA 4.327 4.327 4.150 0.177 RESID 397 (R): C 176.077 176.077 177.555 -1.478 RESID 397 (R): CA 55.841 55.841 57.880 -2.039 RESID 397 (R): CB 29.749 29.749 29.417 0.332 RESID 397 (R): H 7.851 7.851 8.363 -0.512 RESID 398 (L): N 118.975 118.975 120.020 -1.045 RESID 398 (L): HA 4.332 4.332 4.054 0.278 RESID 398 (L): C 175.424 175.424 177.806 -2.382 RESID 398 (L): CA 54.871 54.871 57.163 -2.292 RESID 398 (L): CB 42.004 42.004 42.146 -0.142 RESID 398 (L): H 7.745 7.745 7.601 0.144 N HA C CA CB H RESID 359 (A): -3.596 -0.296 0.711 0.053 -1.760 0.181 RESID 360 (E): -2.870 -0.379 0.486 0.707 -2.810 -0.343 RESID 361 (E): -0.887 -0.401 0.786 0.965 -3.432 -0.100 RESID 362 (E): 0.276 -0.623 0.526 0.269 -2.171 -0.558 RESID 363 (L): -0.165 -0.499 0.382 1.756 -2.581 -0.338 RESID 364 (V): -1.507 -0.310 0.307 0.218 -2.418 -0.400 RESID 365 (E): -2.978 -0.082 -0.213 -0.911 -0.859 -0.398 RESID 366 (A): -3.317 -0.084 1.446 0.752 -3.402 -0.054 RESID 367 (D): -1.573 -0.313 0.550 -0.181 -2.076 -0.217 RESID 368 (E): -2.021 -0.270 0.001 0.334 -2.690 0.183 RESID 369 (A): 0.986 0.029 -1.756 -1.734 0.097 -0.517 RESID 370 (G): 2.121 ----- -1.607 -1.325 ----- -0.428 RESID 371 (S): 1.946 -0.280 0.744 0.454 -1.414 0.029 RESID 372 (V): 2.447 -0.040 -1.683 -1.265 -0.921 1.259 RESID 373 (Y): -2.837 0.135 -1.919 -2.298 -0.579 0.070 RESID 374 (A): -0.511 0.035 -0.901 -0.914 0.298 -0.596 RESID 375 (G): 0.595 ----- -1.518 -0.975 ----- 0.476 RESID 376 (I): -1.821 0.153 -2.114 -0.488 -0.302 -0.208 RESID 377 (L): -1.762 0.056 -1.545 -1.360 -0.036 0.523 RESID 378 (S): -1.766 0.108 -1.473 -1.335 -0.277 -0.069 RESID 379 (Y): -3.436 -0.016 -1.211 -2.033 -0.474 -0.129 RESID 380 (G): -0.472 ----- -2.335 0.096 ----- 0.564 RESID 381 (V): -1.468 -0.093 -1.214 -0.664 -0.444 -0.296 RESID 382 (G): -1.395 ----- -2.472 -0.555 ----- 0.386 RESID 383 (F): -2.289 -0.015 -1.220 1.403 -0.468 0.556 RESID 384 (F): -2.674 0.052 -1.394 -0.918 -0.402 0.246 RESID 385 (L): -2.093 -0.078 -1.817 -1.041 -0.833 0.217 RESID 386 (F): -1.363 -0.131 -2.153 -1.121 -0.999 0.085 RESID 387 (I): -2.319 -0.350 -2.127 -0.313 -0.827 -0.355 RESID 388 (L): -1.430 -0.175 -1.632 -0.943 -0.933 -0.225 RESID 389 (V): -0.199 -0.193 -1.047 0.317 -1.107 0.383 RESID 390 (V): -1.878 -0.270 1.366 -0.549 -1.271 0.080 RESID 391 (A): 2.573 -0.135 -1.696 -0.276 -0.580 0.372 RESID 392 (A): -1.532 -0.016 -0.811 0.140 -0.194 0.844 RESID 393 (V): -2.396 0.035 -4.210 -0.826 -0.011 0.731 RESID 394 (T): 4.011 -0.200 -1.151 0.229 -1.389 0.157 RESID 395 (L): -1.587 -0.064 -0.349 -0.558 -0.437 0.033 RESID 396 (C): -4.225 0.171 -2.033 -1.660 -0.960 -0.331 RESID 397 (R): -2.224 0.177 -1.478 -2.039 0.332 -0.512 RESID 398 (L): -1.045 0.278 -2.382 -2.292 -0.142 0.144 DATA CS_STAT_INFO N RMS: 2.163 ppm Count: 40 Average Difference: 1.167 +/- 1.844 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 45 Average Difference: 0.068 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 1.563 ppm Count: 41 Average Difference: 0.993 +/- 1.223 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 41 Average Difference: 0.523 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.453 ppm Count: 37 Average Difference: 1.022 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 40 Average Difference: -0.036 +/- 0.424 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 4.613 -0.116 RESID 358 (P): C 175.369 175.369 175.971 -0.602 RESID 358 (P): CA 62.556 62.556 63.134 -0.578 RESID 358 (P): CB 31.352 31.352 31.114 0.238 RESID 359 (A): N 123.676 123.676 126.928 -3.252 RESID 359 (A): HA 4.247 4.247 4.619 -0.372 RESID 359 (A): C 177.476 177.476 176.539 0.937 RESID 359 (A): CA 52.308 52.308 51.652 0.656 RESID 359 (A): CB 18.465 18.465 20.859 -2.394 RESID 359 (A): H 8.342 8.342 8.236 0.106 RESID 360 (E): N 119.142 119.142 123.595 -4.453 RESID 360 (E): HA 4.150 4.150 4.502 -0.352 RESID 360 (E): C 176.229 176.229 175.619 0.610 RESID 360 (E): CA 56.903 56.903 56.174 0.729 RESID 360 (E): CB 28.168 28.168 30.035 -1.867 RESID 360 (E): H 8.401 8.401 8.679 -0.278 RESID 361 (E): N 119.676 119.676 124.805 -5.129 RESID 361 (E): HA 4.181 4.181 4.611 -0.430 RESID 361 (E): C 175.868 175.868 175.643 0.225 RESID 361 (E): CA 56.465 56.465 55.836 0.629 RESID 361 (E): CB 28.033 28.033 30.578 -2.545 RESID 361 (E): H 8.303 8.303 8.642 -0.339 RESID 362 (E): N 120.421 120.421 122.586 -2.165 RESID 362 (E): HA 4.201 4.201 4.698 -0.497 RESID 362 (E): C 175.757 175.757 175.307 0.450 RESID 362 (E): CA 56.222 56.222 56.166 0.056 RESID 362 (E): CB 28.458 28.458 30.461 -2.003 RESID 362 (E): H 8.058 8.058 8.670 -0.612 RESID 363 (L): N 122.513 122.513 120.812 1.701 RESID 363 (L): HA 4.234 4.234 4.757 -0.523 RESID 363 (L): C 176.450 176.450 176.311 0.139 RESID 363 (L): CA 56.201 56.201 53.797 2.404 RESID 363 (L): CB 41.301 41.301 42.766 -1.465 RESID 363 (L): H 8.013 8.013 8.144 -0.131 RESID 364 (V): N 119.958 119.958 117.766 2.192 RESID 364 (V): HA 4.075 4.075 4.317 -0.242 RESID 364 (V): C 175.503 175.503 175.123 0.380 RESID 364 (V): CA 61.769 61.769 62.120 -0.351 RESID 364 (V): CB 32.058 32.058 32.869 -0.811 RESID 364 (V): H 7.888 7.888 8.306 -0.418 RESID 365 (E): N 123.770 123.770 122.946 0.824 RESID 365 (E): HA 4.221 4.221 4.660 -0.439 RESID 365 (E): C 175.586 175.586 175.101 0.485 RESID 365 (E): CA 55.814 55.814 56.134 -0.320 RESID 365 (E): CB 28.917 28.917 30.372 -1.455 RESID 365 (E): H 8.243 8.243 8.627 -0.384 RESID 366 (A): N 124.860 124.860 127.790 -2.930 RESID 366 (A): HA 4.251 4.251 4.430 -0.179 RESID 366 (A): C 176.891 176.891 175.630 1.261 RESID 366 (A): CA 52.288 52.288 51.487 0.800 RESID 366 (A): CB 17.273 17.273 20.421 -3.148 RESID 366 (A): H 8.172 8.172 8.315 -0.143 RESID 367 (D): N 119.351 119.351 120.578 -1.227 RESID 367 (D): HA 4.541 4.541 4.733 -0.192 RESID 367 (D): C 175.854 175.854 175.415 0.439 RESID 367 (D): CA 54.038 54.038 54.715 -0.677 RESID 367 (D): CB 38.722 38.722 40.941 -2.219 RESID 367 (D): H 8.227 8.227 8.343 -0.116 RESID 368 (E): N 120.898 120.898 124.088 -3.190 RESID 368 (E): HA 4.221 4.221 4.487 -0.266 RESID 368 (E): C 175.871 175.871 175.544 0.327 RESID 368 (E): CA 56.153 56.153 56.395 -0.242 RESID 368 (E): CB 28.058 28.058 32.966 -4.908 RESID 368 (E): H 8.240 8.240 8.592 -0.352 RESID 369 (A): N 124.052 124.052 126.398 -2.346 RESID 369 (A): HA 4.200 4.200 4.544 -0.344 RESID 369 (A): C 177.710 177.710 177.113 0.597 RESID 369 (A): CA 53.025 53.025 52.382 0.643 RESID 369 (A): CB 18.297 18.297 17.508 0.789 RESID 369 (A): H 8.211 8.211 8.669 -0.458 RESID 370 (G): N 106.939 106.939 107.937 -0.998 RESID 370 (G): C 173.797 173.797 175.644 -1.847 RESID 370 (G): CA 44.925 44.925 45.806 -0.881 RESID 370 (G): H 8.260 8.260 7.762 0.498 RESID 371 (S): N 115.674 115.674 115.945 -0.271 RESID 371 (S): HA 4.410 4.410 4.747 -0.337 RESID 371 (S): C 175.503 175.503 174.968 0.535 RESID 371 (S): CA 58.354 58.354 59.288 -0.935 RESID 371 (S): CB 63.073 63.073 63.728 -0.655 RESID 371 (S): H 8.031 8.031 8.405 -0.374 RESID 372 (V): N 122.743 122.743 120.479 2.264 RESID 372 (V): HA 3.888 3.888 3.996 -0.108 RESID 372 (V): C 175.837 175.837 177.984 -2.147 RESID 372 (V): CA 63.667 63.667 64.395 -0.728 RESID 372 (V): CB 31.136 31.136 31.927 -0.791 RESID 372 (V): H 8.395 8.395 7.738 0.657 RESID 373 (Y): N 118.772 118.772 121.374 -2.602 RESID 373 (Y): HA 4.360 4.360 4.253 0.107 RESID 373 (Y): C 175.419 175.419 177.153 -1.734 RESID 373 (Y): CA 58.684 58.684 60.251 -1.567 RESID 373 (Y): CB 37.783 37.783 38.079 -0.296 RESID 373 (Y): H 7.873 7.873 8.405 -0.532 RESID 374 (A): N 121.455 121.455 121.485 -0.030 RESID 374 (A): HA 4.033 4.033 4.014 0.019 RESID 374 (A): C 178.546 178.546 179.461 -0.915 RESID 374 (A): CA 53.955 53.955 54.403 -0.448 RESID 374 (A): CB 18.175 18.175 17.904 0.272 RESID 374 (A): H 7.783 7.783 8.257 -0.474 RESID 375 (G): N 106.616 106.616 106.078 0.538 RESID 375 (G): C 174.516 174.516 175.917 -1.401 RESID 375 (G): CA 45.756 45.756 46.647 -0.891 RESID 375 (G): H 8.163 8.163 7.601 0.562 RESID 376 (I): N 119.238 119.238 120.264 -1.026 RESID 376 (I): HA 4.056 4.056 3.833 0.223 RESID 376 (I): C 176.004 176.004 177.136 -1.132 RESID 376 (I): CA 62.911 62.911 62.819 0.092 RESID 376 (I): CB 37.656 37.656 37.802 -0.146 RESID 376 (I): H 7.982 7.982 7.610 0.372 RESID 377 (L): N 119.788 119.788 120.865 -1.077 RESID 377 (L): HA 4.084 4.084 3.939 0.145 RESID 377 (L): C 177.108 177.108 178.698 -1.590 RESID 377 (L): CA 56.865 56.865 57.904 -1.039 RESID 377 (L): CB 41.424 41.424 41.602 -0.178 RESID 377 (L): H 7.983 7.983 7.466 0.517 RESID 378 (S): N 113.794 113.794 115.779 -1.985 RESID 378 (S): HA 4.142 4.142 4.036 0.106 RESID 378 (S): C 174.985 174.985 176.279 -1.294 RESID 378 (S): CA 60.562 60.562 61.812 -1.250 RESID 378 (S): CB 62.572 62.572 62.356 0.216 RESID 378 (S): H 7.838 7.838 7.913 -0.075 RESID 379 (Y): N 119.434 119.434 122.964 -3.530 RESID 379 (Y): HA 4.298 4.298 4.268 0.030 RESID 379 (Y): C 176.968 176.968 178.001 -1.033 RESID 379 (Y): CA 59.807 59.807 61.559 -1.752 RESID 379 (Y): CB 37.722 37.722 38.413 -0.691 RESID 379 (Y): H 7.798 7.798 7.564 0.234 RESID 380 (G): N 106.495 106.495 107.086 -0.591 RESID 380 (G): C 174.065 174.065 176.253 -2.188 RESID 380 (G): CA 47.252 47.252 47.193 0.059 RESID 380 (G): H 8.423 8.423 7.815 0.608 RESID 381 (V): N 120.614 120.614 122.126 -1.512 RESID 381 (V): HA 3.760 3.760 3.817 -0.057 RESID 381 (V): C 177.040 177.040 178.240 -1.200 RESID 381 (V): CA 66.109 66.109 66.717 -0.608 RESID 381 (V): CB 30.894 30.894 31.317 -0.423 RESID 381 (V): H 8.408 8.408 8.678 -0.270 RESID 382 (G): N 106.490 106.490 107.964 -1.474 RESID 382 (G): C 173.547 173.547 175.960 -2.413 RESID 382 (G): CA 46.933 46.933 47.463 -0.530 RESID 382 (G): H 8.394 8.394 8.037 0.357 RESID 383 (F): N 120.502 120.502 122.781 -2.279 RESID 383 (F): HA 4.282 4.282 4.269 0.013 RESID 383 (F): C 175.861 175.861 177.118 -1.257 RESID 383 (F): CA 60.779 60.779 59.452 1.327 RESID 383 (F): CB 38.669 38.669 39.114 -0.445 RESID 383 (F): H 8.500 8.500 7.931 0.569 RESID 384 (F): N 118.012 118.012 120.631 -2.619 RESID 384 (F): HA 4.068 4.068 4.005 0.063 RESID 384 (F): C 175.991 175.991 177.379 -1.388 RESID 384 (F): CA 60.974 60.974 61.891 -0.917 RESID 384 (F): CB 38.513 38.513 38.922 -0.409 RESID 384 (F): H 8.211 8.211 7.939 0.272 RESID 385 (L): N 117.459 117.459 119.484 -2.025 RESID 385 (L): HA 3.841 3.841 3.912 -0.071 RESID 385 (L): C 177.069 177.069 178.895 -1.826 RESID 385 (L): CA 57.403 57.403 58.422 -1.019 RESID 385 (L): CB 40.946 40.946 41.660 -0.715 RESID 385 (L): H 8.428 8.428 8.189 0.239 RESID 386 (F): N 118.179 118.179 119.559 -1.380 RESID 386 (F): HA 3.986 3.986 4.113 -0.127 RESID 386 (F): C 175.574 175.574 177.724 -2.150 RESID 386 (F): CA 60.974 60.974 62.108 -1.134 RESID 386 (F): CB 38.339 38.339 39.348 -1.009 RESID 386 (F): H 8.149 8.149 8.105 0.044 RESID 387 (I): N 117.287 117.287 119.537 -2.250 RESID 387 (I): HA 3.246 3.246 3.596 -0.350 RESID 387 (I): C 175.905 175.905 178.031 -2.126 RESID 387 (I): CA 63.373 63.373 63.663 -0.290 RESID 387 (I): CB 35.754 35.754 36.568 -0.814 RESID 387 (I): H 7.951 7.951 8.288 -0.337 RESID 388 (L): N 119.643 119.643 121.182 -1.539 RESID 388 (L): HA 3.765 3.765 3.959 -0.194 RESID 388 (L): C 177.687 177.687 179.426 -1.739 RESID 388 (L): CA 57.785 57.785 58.577 -0.792 RESID 388 (L): CB 40.930 40.930 41.801 -0.871 RESID 388 (L): H 7.875 7.875 8.148 -0.273 RESID 389 (V): N 117.991 117.991 118.077 -0.086 RESID 389 (V): HA 3.421 3.421 3.727 -0.306 RESID 389 (V): C 176.896 176.896 178.382 -1.486 RESID 389 (V): CA 66.705 66.705 65.563 1.142 RESID 389 (V): CB 30.482 30.482 30.564 -0.082 RESID 389 (V): H 8.040 8.040 7.710 0.330 RESID 390 (V): N 118.708 118.708 121.399 -2.691 RESID 390 (V): HA 3.265 3.265 3.624 -0.359 RESID 390 (V): C 178.707 178.707 177.535 1.172 RESID 390 (V): CA 66.509 66.509 65.885 0.625 RESID 390 (V): CB 30.439 30.439 30.903 -0.464 RESID 390 (V): H 8.091 8.091 8.074 0.017 RESID 391 (A): N 123.870 123.870 121.559 2.311 RESID 391 (A): HA 3.806 3.806 3.959 -0.153 RESID 391 (A): C 177.586 177.586 179.406 -1.820 RESID 391 (A): CA 55.067 55.067 55.374 -0.307 RESID 391 (A): CB 17.264 17.264 17.874 -0.610 RESID 391 (A): H 8.801 8.801 8.441 0.360 RESID 392 (A): N 119.704 119.704 121.242 -1.538 RESID 392 (A): HA 3.922 3.922 3.939 -0.017 RESID 392 (A): C 178.808 178.808 179.644 -0.836 RESID 392 (A): CA 55.169 55.169 54.992 0.177 RESID 392 (A): CB 18.021 18.021 18.284 -0.263 RESID 392 (A): H 8.491 8.491 7.651 0.840 RESID 393 (V): N 116.061 116.061 118.243 -2.182 RESID 393 (V): HA 3.519 3.519 3.488 0.031 RESID 393 (V): C 174.066 174.066 178.103 -4.037 RESID 393 (V): CA 66.113 66.113 67.332 -1.219 RESID 393 (V): CB 31.613 31.613 31.851 -0.238 RESID 393 (V): H 8.479 8.479 7.706 0.773 RESID 394 (T): N 120.638 120.638 116.860 3.778 RESID 394 (T): HA 3.698 3.698 3.874 -0.176 RESID 394 (T): C 175.868 175.868 176.997 -1.129 RESID 394 (T): CA 67.307 67.307 67.067 0.240 RESID 394 (T): CB 67.335 67.335 68.716 -1.381 RESID 394 (T): H 8.414 8.414 8.229 0.185 RESID 395 (L): N 119.786 119.786 121.367 -1.581 RESID 395 (L): HA 4.008 4.008 4.065 -0.057 RESID 395 (L): C 178.210 178.210 178.593 -0.383 RESID 395 (L): CA 57.298 57.298 57.582 -0.284 RESID 395 (L): CB 41.349 41.349 41.824 -0.475 RESID 395 (L): H 8.356 8.356 8.361 -0.005 RESID 396 (C): N 114.171 114.171 117.702 -3.531 RESID 396 (C): HA 4.185 4.185 4.180 0.005 RESID 396 (C): C 175.397 175.397 177.543 -2.146 RESID 396 (C): CA 62.032 62.032 62.129 -0.097 RESID 396 (C): CB 26.660 26.660 26.810 -0.150 RESID 396 (C): H 7.907 7.907 8.058 -0.151 RESID 397 (R): N 117.060 117.060 119.673 -2.613 RESID 397 (R): HA 4.327 4.327 4.113 0.214 RESID 397 (R): C 176.077 176.077 177.766 -1.689 RESID 397 (R): CA 55.841 55.841 58.162 -2.321 RESID 397 (R): CB 29.749 29.749 29.557 0.192 RESID 397 (R): H 7.851 7.851 8.365 -0.514 RESID 398 (L): N 118.975 118.975 120.524 -1.549 RESID 398 (L): HA 4.332 4.332 4.079 0.253 RESID 398 (L): C 175.424 175.424 177.075 -1.651 RESID 398 (L): CA 54.871 54.871 57.280 -2.409 RESID 398 (L): CB 42.004 42.004 42.374 -0.370 RESID 398 (L): H 7.745 7.745 7.616 0.129 N HA C CA CB H RESID 359 (A): -3.252 -0.372 0.937 0.656 -2.394 0.106 RESID 360 (E): -4.453 -0.352 0.610 0.729 -1.867 -0.278 RESID 361 (E): -5.129 -0.430 0.225 0.629 -2.545 -0.339 RESID 362 (E): -2.165 -0.497 0.450 0.056 -2.003 -0.612 RESID 363 (L): 1.701 -0.523 0.139 2.404 -1.465 -0.131 RESID 364 (V): 2.192 -0.242 0.380 -0.351 -0.811 -0.418 RESID 365 (E): 0.824 -0.439 0.485 -0.320 -1.455 -0.384 RESID 366 (A): -2.930 -0.179 1.261 0.800 -3.148 -0.143 RESID 367 (D): -1.227 -0.192 0.439 -0.677 -2.219 -0.116 RESID 368 (E): -3.190 -0.266 0.327 -0.242 -4.908 -0.352 RESID 369 (A): -2.346 -0.344 0.597 0.643 0.789 -0.458 RESID 370 (G): -0.998 ----- -1.847 -0.881 ----- 0.498 RESID 371 (S): -0.271 -0.337 0.535 -0.935 -0.655 -0.374 RESID 372 (V): 2.264 -0.108 -2.147 -0.728 -0.791 0.657 RESID 373 (Y): -2.602 0.107 -1.734 -1.567 -0.296 -0.532 RESID 374 (A): -0.030 0.019 -0.915 -0.448 0.272 -0.474 RESID 375 (G): 0.538 ----- -1.401 -0.891 ----- 0.562 RESID 376 (I): -1.026 0.223 -1.132 0.092 -0.146 0.372 RESID 377 (L): -1.077 0.145 -1.590 -1.039 -0.178 0.517 RESID 378 (S): -1.985 0.106 -1.294 -1.250 0.216 -0.075 RESID 379 (Y): -3.530 0.030 -1.033 -1.752 -0.691 0.234 RESID 380 (G): -0.591 ----- -2.188 0.059 ----- 0.608 RESID 381 (V): -1.512 -0.057 -1.200 -0.608 -0.423 -0.270 RESID 382 (G): -1.474 ----- -2.413 -0.530 ----- 0.357 RESID 383 (F): -2.279 0.013 -1.257 1.327 -0.445 0.569 RESID 384 (F): -2.619 0.063 -1.388 -0.917 -0.409 0.272 RESID 385 (L): -2.025 -0.071 -1.826 -1.019 -0.715 0.239 RESID 386 (F): -1.380 -0.127 -2.150 -1.134 -1.009 0.044 RESID 387 (I): -2.250 -0.350 -2.126 -0.290 -0.814 -0.337 RESID 388 (L): -1.539 -0.194 -1.739 -0.792 -0.871 -0.273 RESID 389 (V): -0.086 -0.306 -1.486 1.142 -0.082 0.330 RESID 390 (V): -2.691 -0.359 1.172 0.625 -0.464 0.017 RESID 391 (A): 2.311 -0.153 -1.820 -0.307 -0.610 0.360 RESID 392 (A): -1.538 -0.017 -0.836 0.177 -0.263 0.840 RESID 393 (V): -2.182 0.031 -4.037 -1.219 -0.238 0.773 RESID 394 (T): 3.778 -0.176 -1.129 0.240 -1.381 0.185 RESID 395 (L): -1.581 -0.057 -0.383 -0.284 -0.475 -0.005 RESID 396 (C): -3.531 0.005 -2.146 -0.097 -0.150 -0.151 RESID 397 (R): -2.613 0.214 -1.689 -2.321 0.192 -0.514 RESID 398 (L): -1.549 0.253 -1.651 -2.409 -0.370 0.129 DATA CS_STAT_INFO N RMS: 2.323 ppm Count: 40 Average Difference: 1.351 +/- 1.914 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 45 Average Difference: 0.092 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 1.496 ppm Count: 41 Average Difference: 0.917 +/- 1.196 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 41 Average Difference: 0.342 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 1.400 ppm Count: 37 Average Difference: 0.881 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 40 Average Difference: -0.036 +/- 0.406 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 4.671 -0.174 RESID 358 (P): C 175.369 175.369 175.726 -0.357 RESID 358 (P): CA 62.556 62.556 62.963 -0.407 RESID 358 (P): CB 31.352 31.352 31.143 0.209 RESID 359 (A): N 123.676 123.676 127.494 -3.818 RESID 359 (A): HA 4.247 4.247 4.614 -0.367 RESID 359 (A): C 177.476 177.476 176.318 1.158 RESID 359 (A): CA 52.308 52.308 51.815 0.493 RESID 359 (A): CB 18.465 18.465 20.997 -2.532 RESID 359 (A): H 8.342 8.342 8.217 0.125 RESID 360 (E): N 119.142 119.142 121.171 -2.029 RESID 360 (E): HA 4.150 4.150 4.567 -0.417 RESID 360 (E): C 176.229 176.229 175.194 1.035 RESID 360 (E): CA 56.903 56.903 56.326 0.577 RESID 360 (E): CB 28.168 28.168 30.777 -2.609 RESID 360 (E): H 8.401 8.401 8.535 -0.134 RESID 361 (E): N 119.676 119.676 122.215 -2.539 RESID 361 (E): HA 4.181 4.181 4.560 -0.379 RESID 361 (E): C 175.868 175.868 174.854 1.014 RESID 361 (E): CA 56.465 56.465 55.795 0.670 RESID 361 (E): CB 28.033 28.033 32.000 -3.967 RESID 361 (E): H 8.303 8.303 8.510 -0.207 RESID 362 (E): N 120.421 120.421 120.933 -0.512 RESID 362 (E): HA 4.201 4.201 4.700 -0.499 RESID 362 (E): C 175.757 175.757 175.526 0.231 RESID 362 (E): CA 56.222 56.222 55.977 0.245 RESID 362 (E): CB 28.458 28.458 30.507 -2.049 RESID 362 (E): H 8.058 8.058 8.571 -0.513 RESID 363 (L): N 122.513 122.513 125.397 -2.884 RESID 363 (L): HA 4.234 4.234 4.720 -0.486 RESID 363 (L): C 176.450 176.450 175.922 0.528 RESID 363 (L): CA 56.201 56.201 54.991 1.210 RESID 363 (L): CB 41.301 41.301 43.177 -1.876 RESID 363 (L): H 8.013 8.013 8.451 -0.438 RESID 364 (V): N 119.958 119.958 123.794 -3.836 RESID 364 (V): HA 4.075 4.075 4.519 -0.444 RESID 364 (V): C 175.503 175.503 174.939 0.564 RESID 364 (V): CA 61.769 61.769 60.456 1.313 RESID 364 (V): CB 32.058 32.058 33.536 -1.478 RESID 364 (V): H 7.888 7.888 8.154 -0.266 RESID 365 (E): N 123.770 123.770 121.426 2.344 RESID 365 (E): HA 4.221 4.221 4.613 -0.392 RESID 365 (E): C 175.586 175.586 175.468 0.118 RESID 365 (E): CA 55.814 55.814 55.682 0.132 RESID 365 (E): CB 28.917 28.917 29.581 -0.663 RESID 365 (E): H 8.243 8.243 8.553 -0.310 RESID 366 (A): N 124.860 124.860 128.709 -3.849 RESID 366 (A): HA 4.251 4.251 4.384 -0.133 RESID 366 (A): C 176.891 176.891 175.604 1.287 RESID 366 (A): CA 52.288 52.288 51.368 0.920 RESID 366 (A): CB 17.273 17.273 20.405 -3.132 RESID 366 (A): H 8.172 8.172 8.456 -0.284 RESID 367 (D): N 119.351 119.351 123.245 -3.894 RESID 367 (D): HA 4.541 4.541 4.655 -0.114 RESID 367 (D): C 175.854 175.854 175.290 0.564 RESID 367 (D): CA 54.038 54.038 54.060 -0.022 RESID 367 (D): CB 38.722 38.722 41.023 -2.301 RESID 367 (D): H 8.227 8.227 8.452 -0.225 RESID 368 (E): N 120.898 120.898 121.834 -0.936 RESID 368 (E): HA 4.221 4.221 4.480 -0.259 RESID 368 (E): C 175.871 175.871 175.290 0.581 RESID 368 (E): CA 56.153 56.153 55.491 0.662 RESID 368 (E): CB 28.058 28.058 31.965 -3.907 RESID 368 (E): H 8.240 8.240 8.488 -0.248 RESID 369 (A): N 124.052 124.052 122.896 1.156 RESID 369 (A): HA 4.200 4.200 4.567 -0.367 RESID 369 (A): C 177.710 177.710 176.508 1.202 RESID 369 (A): CA 53.025 53.025 52.524 0.501 RESID 369 (A): CB 18.297 18.297 19.244 -0.947 RESID 369 (A): H 8.211 8.211 8.572 -0.361 RESID 370 (G): N 106.939 106.939 106.874 0.065 RESID 370 (G): C 173.797 173.797 175.590 -1.793 RESID 370 (G): CA 44.925 44.925 45.130 -0.206 RESID 370 (G): H 8.260 8.260 8.291 -0.031 RESID 371 (S): N 115.674 115.674 114.853 0.821 RESID 371 (S): HA 4.410 4.410 4.514 -0.104 RESID 371 (S): C 175.503 175.503 175.457 0.046 RESID 371 (S): CA 58.354 58.354 58.930 -0.576 RESID 371 (S): CB 63.073 63.073 63.483 -0.410 RESID 371 (S): H 8.031 8.031 8.150 -0.119 RESID 372 (V): N 122.743 122.743 121.091 1.652 RESID 372 (V): HA 3.888 3.888 3.995 -0.107 RESID 372 (V): C 175.837 175.837 178.213 -2.376 RESID 372 (V): CA 63.667 63.667 64.821 -1.154 RESID 372 (V): CB 31.136 31.136 31.649 -0.513 RESID 372 (V): H 8.395 8.395 7.745 0.650 RESID 373 (Y): N 118.772 118.772 121.957 -3.185 RESID 373 (Y): HA 4.360 4.360 4.285 0.075 RESID 373 (Y): C 175.419 175.419 177.455 -2.036 RESID 373 (Y): CA 58.684 58.684 60.249 -1.565 RESID 373 (Y): CB 37.783 37.783 37.861 -0.078 RESID 373 (Y): H 7.873 7.873 8.488 -0.615 RESID 374 (A): N 121.455 121.455 121.475 -0.020 RESID 374 (A): HA 4.033 4.033 4.037 -0.004 RESID 374 (A): C 178.546 178.546 179.323 -0.777 RESID 374 (A): CA 53.955 53.955 54.378 -0.423 RESID 374 (A): CB 18.175 18.175 17.958 0.217 RESID 374 (A): H 7.783 7.783 7.993 -0.210 RESID 375 (G): N 106.616 106.616 106.086 0.530 RESID 375 (G): C 174.516 174.516 175.862 -1.346 RESID 375 (G): CA 45.756 45.756 46.683 -0.927 RESID 375 (G): H 8.163 8.163 7.645 0.518 RESID 376 (I): N 119.238 119.238 120.408 -1.170 RESID 376 (I): HA 4.056 4.056 3.852 0.204 RESID 376 (I): C 176.004 176.004 177.155 -1.151 RESID 376 (I): CA 62.911 62.911 62.817 0.094 RESID 376 (I): CB 37.656 37.656 37.828 -0.172 RESID 376 (I): H 7.982 7.982 7.522 0.460 RESID 377 (L): N 119.788 119.788 120.631 -0.843 RESID 377 (L): HA 4.084 4.084 3.931 0.153 RESID 377 (L): C 177.108 177.108 178.631 -1.523 RESID 377 (L): CA 56.865 56.865 57.889 -1.024 RESID 377 (L): CB 41.424 41.424 41.585 -0.161 RESID 377 (L): H 7.983 7.983 7.371 0.612 RESID 378 (S): N 113.794 113.794 115.466 -1.672 RESID 378 (S): HA 4.142 4.142 4.003 0.139 RESID 378 (S): C 174.985 174.985 176.324 -1.339 RESID 378 (S): CA 60.562 60.562 61.798 -1.236 RESID 378 (S): CB 62.572 62.572 62.849 -0.277 RESID 378 (S): H 7.838 7.838 7.886 -0.048 RESID 379 (Y): N 119.434 119.434 123.086 -3.652 RESID 379 (Y): HA 4.298 4.298 4.248 0.050 RESID 379 (Y): C 176.968 176.968 178.112 -1.144 RESID 379 (Y): CA 59.807 59.807 61.331 -1.524 RESID 379 (Y): CB 37.722 37.722 38.450 -0.728 RESID 379 (Y): H 7.798 7.798 7.592 0.206 RESID 380 (G): N 106.495 106.495 107.090 -0.595 RESID 380 (G): C 174.065 174.065 176.255 -2.190 RESID 380 (G): CA 47.252 47.252 47.186 0.066 RESID 380 (G): H 8.423 8.423 7.798 0.625 RESID 381 (V): N 120.614 120.614 122.100 -1.486 RESID 381 (V): HA 3.760 3.760 3.819 -0.059 RESID 381 (V): C 177.040 177.040 178.238 -1.198 RESID 381 (V): CA 66.109 66.109 66.726 -0.617 RESID 381 (V): CB 30.894 30.894 31.311 -0.417 RESID 381 (V): H 8.408 8.408 8.686 -0.278 RESID 382 (G): N 106.490 106.490 107.941 -1.451 RESID 382 (G): C 173.547 173.547 175.972 -2.425 RESID 382 (G): CA 46.933 46.933 47.464 -0.531 RESID 382 (G): H 8.394 8.394 8.019 0.375 RESID 383 (F): N 120.502 120.502 122.772 -2.270 RESID 383 (F): HA 4.282 4.282 4.271 0.011 RESID 383 (F): C 175.861 175.861 177.105 -1.244 RESID 383 (F): CA 60.779 60.779 59.419 1.360 RESID 383 (F): CB 38.669 38.669 39.113 -0.444 RESID 383 (F): H 8.500 8.500 7.930 0.570 RESID 384 (F): N 118.012 118.012 120.643 -2.631 RESID 384 (F): HA 4.068 4.068 4.003 0.065 RESID 384 (F): C 175.991 175.991 177.356 -1.365 RESID 384 (F): CA 60.974 60.974 61.883 -0.909 RESID 384 (F): CB 38.513 38.513 38.923 -0.410 RESID 384 (F): H 8.211 8.211 7.935 0.276 RESID 385 (L): N 117.459 117.459 119.480 -2.021 RESID 385 (L): HA 3.841 3.841 3.911 -0.070 RESID 385 (L): C 177.069 177.069 178.918 -1.849 RESID 385 (L): CA 57.403 57.403 58.416 -1.013 RESID 385 (L): CB 40.946 40.946 41.618 -0.672 RESID 385 (L): H 8.428 8.428 8.189 0.239 RESID 386 (F): N 118.179 118.179 119.518 -1.339 RESID 386 (F): HA 3.986 3.986 4.120 -0.134 RESID 386 (F): C 175.574 175.574 177.715 -2.141 RESID 386 (F): CA 60.974 60.974 62.100 -1.126 RESID 386 (F): CB 38.339 38.339 39.364 -1.025 RESID 386 (F): H 8.149 8.149 8.060 0.089 RESID 387 (I): N 117.287 117.287 119.655 -2.368 RESID 387 (I): HA 3.246 3.246 3.591 -0.345 RESID 387 (I): C 175.905 175.905 178.031 -2.126 RESID 387 (I): CA 63.373 63.373 63.675 -0.302 RESID 387 (I): CB 35.754 35.754 36.587 -0.833 RESID 387 (I): H 7.951 7.951 8.291 -0.340 RESID 388 (L): N 119.643 119.643 121.088 -1.445 RESID 388 (L): HA 3.765 3.765 3.933 -0.168 RESID 388 (L): C 177.687 177.687 179.316 -1.629 RESID 388 (L): CA 57.785 57.785 58.704 -0.919 RESID 388 (L): CB 40.930 40.930 41.862 -0.932 RESID 388 (L): H 7.875 7.875 8.150 -0.275 RESID 389 (V): N 117.991 117.991 118.147 -0.156 RESID 389 (V): HA 3.421 3.421 3.633 -0.212 RESID 389 (V): C 176.896 176.896 177.974 -1.078 RESID 389 (V): CA 66.705 66.705 66.569 0.136 RESID 389 (V): CB 30.482 30.482 31.555 -1.073 RESID 389 (V): H 8.040 8.040 7.654 0.386 RESID 390 (V): N 118.708 118.708 120.374 -1.666 RESID 390 (V): HA 3.265 3.265 3.571 -0.306 RESID 390 (V): C 178.707 178.707 177.599 1.108 RESID 390 (V): CA 66.509 66.509 66.591 -0.082 RESID 390 (V): CB 30.439 30.439 31.194 -0.755 RESID 390 (V): H 8.091 8.091 7.995 0.096 RESID 391 (A): N 123.870 123.870 121.596 2.274 RESID 391 (A): HA 3.806 3.806 3.956 -0.150 RESID 391 (A): C 177.586 177.586 179.296 -1.710 RESID 391 (A): CA 55.067 55.067 55.346 -0.279 RESID 391 (A): CB 17.264 17.264 17.994 -0.730 RESID 391 (A): H 8.801 8.801 8.498 0.303 RESID 392 (A): N 119.704 119.704 121.219 -1.515 RESID 392 (A): HA 3.922 3.922 3.933 -0.011 RESID 392 (A): C 178.808 178.808 179.570 -0.762 RESID 392 (A): CA 55.169 55.169 55.023 0.146 RESID 392 (A): CB 18.021 18.021 18.177 -0.156 RESID 392 (A): H 8.491 8.491 7.637 0.854 RESID 393 (V): N 116.061 116.061 118.381 -2.320 RESID 393 (V): HA 3.519 3.519 3.550 -0.031 RESID 393 (V): C 174.066 174.066 178.395 -4.329 RESID 393 (V): CA 66.113 66.113 67.097 -0.984 RESID 393 (V): CB 31.613 31.613 31.277 0.336 RESID 393 (V): H 8.479 8.479 7.832 0.647 RESID 394 (T): N 120.638 120.638 116.863 3.775 RESID 394 (T): HA 3.698 3.698 3.969 -0.271 RESID 394 (T): C 175.868 175.868 177.110 -1.242 RESID 394 (T): CA 67.307 67.307 66.750 0.557 RESID 394 (T): CB 67.335 67.335 68.382 -1.047 RESID 394 (T): H 8.414 8.414 8.234 0.180 RESID 395 (L): N 119.786 119.786 121.451 -1.665 RESID 395 (L): HA 4.008 4.008 4.073 -0.065 RESID 395 (L): C 178.210 178.210 178.643 -0.433 RESID 395 (L): CA 57.298 57.298 57.856 -0.558 RESID 395 (L): CB 41.349 41.349 41.739 -0.390 RESID 395 (L): H 8.356 8.356 8.426 -0.070 RESID 396 (C): N 114.171 114.171 117.755 -3.584 RESID 396 (C): HA 4.185 4.185 4.128 0.057 RESID 396 (C): C 175.397 175.397 177.533 -2.136 RESID 396 (C): CA 62.032 62.032 63.101 -1.069 RESID 396 (C): CB 26.660 26.660 26.970 -0.310 RESID 396 (C): H 7.907 7.907 8.230 -0.323 RESID 397 (R): N 117.060 117.060 118.691 -1.631 RESID 397 (R): HA 4.327 4.327 4.145 0.182 RESID 397 (R): C 176.077 176.077 177.755 -1.678 RESID 397 (R): CA 55.841 55.841 58.111 -2.270 RESID 397 (R): CB 29.749 29.749 29.674 0.075 RESID 397 (R): H 7.851 7.851 8.442 -0.591 RESID 398 (L): N 118.975 118.975 119.623 -0.648 RESID 398 (L): HA 4.332 4.332 4.192 0.140 RESID 398 (L): C 175.424 175.424 176.799 -1.375 RESID 398 (L): CA 54.871 54.871 56.731 -1.860 RESID 398 (L): CB 42.004 42.004 42.527 -0.523 RESID 398 (L): H 7.745 7.745 7.575 0.170 N HA C CA CB H RESID 359 (A): -3.818 -0.367 1.158 0.493 -2.532 0.125 RESID 360 (E): -2.029 -0.417 1.035 0.577 -2.609 -0.134 RESID 361 (E): -2.539 -0.379 1.014 0.670 -3.967 -0.207 RESID 362 (E): -0.512 -0.499 0.231 0.245 -2.049 -0.513 RESID 363 (L): -2.884 -0.486 0.528 1.210 -1.876 -0.438 RESID 364 (V): -3.836 -0.444 0.564 1.313 -1.478 -0.266 RESID 365 (E): 2.344 -0.392 0.118 0.132 -0.663 -0.310 RESID 366 (A): -3.849 -0.133 1.287 0.920 -3.132 -0.284 RESID 367 (D): -3.894 -0.114 0.564 -0.022 -2.301 -0.225 RESID 368 (E): -0.936 -0.259 0.581 0.662 -3.907 -0.248 RESID 369 (A): 1.156 -0.367 1.202 0.501 -0.947 -0.361 RESID 370 (G): 0.065 ----- -1.793 -0.206 ----- -0.031 RESID 371 (S): 0.821 -0.104 0.046 -0.576 -0.410 -0.119 RESID 372 (V): 1.652 -0.107 -2.376 -1.154 -0.513 0.650 RESID 373 (Y): -3.185 0.075 -2.036 -1.565 -0.078 -0.615 RESID 374 (A): -0.020 -0.004 -0.777 -0.423 0.217 -0.210 RESID 375 (G): 0.530 ----- -1.346 -0.927 ----- 0.518 RESID 376 (I): -1.170 0.204 -1.151 0.094 -0.172 0.460 RESID 377 (L): -0.843 0.153 -1.523 -1.024 -0.161 0.612 RESID 378 (S): -1.672 0.139 -1.339 -1.236 -0.277 -0.048 RESID 379 (Y): -3.652 0.050 -1.144 -1.524 -0.728 0.206 RESID 380 (G): -0.595 ----- -2.190 0.066 ----- 0.625 RESID 381 (V): -1.486 -0.059 -1.198 -0.617 -0.417 -0.278 RESID 382 (G): -1.451 ----- -2.425 -0.531 ----- 0.375 RESID 383 (F): -2.270 0.011 -1.244 1.360 -0.444 0.570 RESID 384 (F): -2.631 0.065 -1.365 -0.909 -0.410 0.276 RESID 385 (L): -2.021 -0.070 -1.849 -1.013 -0.672 0.239 RESID 386 (F): -1.339 -0.134 -2.141 -1.126 -1.025 0.089 RESID 387 (I): -2.368 -0.345 -2.126 -0.302 -0.833 -0.340 RESID 388 (L): -1.445 -0.168 -1.629 -0.919 -0.932 -0.275 RESID 389 (V): -0.156 -0.212 -1.078 0.136 -1.073 0.386 RESID 390 (V): -1.666 -0.306 1.108 -0.082 -0.755 0.096 RESID 391 (A): 2.274 -0.150 -1.710 -0.279 -0.730 0.303 RESID 392 (A): -1.515 -0.011 -0.762 0.146 -0.156 0.854 RESID 393 (V): -2.320 -0.031 -4.329 -0.984 0.336 0.647 RESID 394 (T): 3.775 -0.271 -1.242 0.557 -1.047 0.180 RESID 395 (L): -1.665 -0.065 -0.433 -0.558 -0.390 -0.070 RESID 396 (C): -3.584 0.057 -2.136 -1.069 -0.310 -0.323 RESID 397 (R): -1.631 0.182 -1.678 -2.270 0.075 -0.591 RESID 398 (L): -0.648 0.140 -1.375 -1.860 -0.523 0.170 DATA CS_STAT_INFO N RMS: 2.220 ppm Count: 40 Average Difference: 1.275 +/- 1.840 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 45 Average Difference: 0.082 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 1.534 ppm Count: 41 Average Difference: 0.861 +/- 1.285 ppm DATA CS_STAT_INFO CA RMS: 0.912 ppm Count: 41 Average Difference: 0.305 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 1.465 ppm Count: 37 Average Difference: 0.991 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 40 Average Difference: -0.037 +/- 0.389 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 5.148 -0.651 RESID 358 (P): C 175.369 175.369 176.016 -0.647 RESID 358 (P): CA 62.556 62.556 62.758 -0.202 RESID 358 (P): CB 31.352 31.352 33.661 -2.309 RESID 359 (A): N 123.676 123.676 121.655 2.021 RESID 359 (A): HA 4.247 4.247 4.941 -0.694 RESID 359 (A): C 177.476 177.476 175.997 1.479 RESID 359 (A): CA 52.308 52.308 51.726 0.582 RESID 359 (A): CB 18.465 18.465 21.312 -2.847 RESID 359 (A): H 8.342 8.342 8.622 -0.280 RESID 360 (E): N 119.142 119.142 119.187 -0.045 RESID 360 (E): HA 4.150 4.150 4.857 -0.707 RESID 360 (E): C 176.229 176.229 174.663 1.566 RESID 360 (E): CA 56.903 56.903 56.248 0.655 RESID 360 (E): CB 28.168 28.168 32.112 -3.944 RESID 360 (E): H 8.401 8.401 8.807 -0.406 RESID 361 (E): N 119.676 119.676 121.033 -1.357 RESID 361 (E): HA 4.181 4.181 4.777 -0.596 RESID 361 (E): C 175.868 175.868 174.986 0.882 RESID 361 (E): CA 56.465 56.465 55.530 0.935 RESID 361 (E): CB 28.033 28.033 32.783 -4.750 RESID 361 (E): H 8.303 8.303 8.560 -0.257 RESID 362 (E): N 120.421 120.421 120.980 -0.559 RESID 362 (E): HA 4.201 4.201 4.665 -0.464 RESID 362 (E): C 175.757 175.757 174.583 1.174 RESID 362 (E): CA 56.222 56.222 55.971 0.251 RESID 362 (E): CB 28.458 28.458 31.529 -3.071 RESID 362 (E): H 8.058 8.058 8.446 -0.388 RESID 363 (L): N 122.513 122.513 122.454 0.059 RESID 363 (L): HA 4.234 4.234 4.748 -0.514 RESID 363 (L): C 176.450 176.450 175.329 1.121 RESID 363 (L): CA 56.201 56.201 54.683 1.518 RESID 363 (L): CB 41.301 41.301 43.611 -2.311 RESID 363 (L): H 8.013 8.013 8.378 -0.365 RESID 364 (V): N 119.958 119.958 121.569 -1.611 RESID 364 (V): HA 4.075 4.075 4.317 -0.242 RESID 364 (V): C 175.503 175.503 175.095 0.408 RESID 364 (V): CA 61.769 61.769 61.986 -0.217 RESID 364 (V): CB 32.058 32.058 34.242 -2.184 RESID 364 (V): H 7.888 7.888 8.297 -0.409 RESID 365 (E): N 123.770 123.770 126.317 -2.547 RESID 365 (E): HA 4.221 4.221 4.654 -0.433 RESID 365 (E): C 175.586 175.586 174.852 0.734 RESID 365 (E): CA 55.814 55.814 56.693 -0.879 RESID 365 (E): CB 28.917 28.917 31.868 -2.951 RESID 365 (E): H 8.243 8.243 8.674 -0.431 RESID 366 (A): N 124.860 124.860 126.604 -1.744 RESID 366 (A): HA 4.251 4.251 4.483 -0.232 RESID 366 (A): C 176.891 176.891 177.651 -0.760 RESID 366 (A): CA 52.288 52.288 51.478 0.810 RESID 366 (A): CB 17.273 17.273 20.256 -2.983 RESID 366 (A): H 8.172 8.172 8.065 0.107 RESID 367 (D): N 119.351 119.351 119.575 -0.224 RESID 367 (D): HA 4.541 4.541 4.557 -0.016 RESID 367 (D): C 175.854 175.854 176.858 -1.004 RESID 367 (D): CA 54.038 54.038 55.780 -1.742 RESID 367 (D): CB 38.722 38.722 41.170 -2.448 RESID 367 (D): H 8.227 8.227 8.593 -0.366 RESID 368 (E): N 120.898 120.898 118.763 2.135 RESID 368 (E): HA 4.221 4.221 4.481 -0.260 RESID 368 (E): C 175.871 175.871 176.312 -0.441 RESID 368 (E): CA 56.153 56.153 55.414 0.739 RESID 368 (E): CB 28.058 28.058 30.010 -1.952 RESID 368 (E): H 8.240 8.240 8.010 0.230 RESID 369 (A): N 124.052 124.052 124.286 -0.234 RESID 369 (A): HA 4.200 4.200 4.142 0.058 RESID 369 (A): C 177.710 177.710 177.069 0.641 RESID 369 (A): CA 53.025 53.025 52.628 0.397 RESID 369 (A): CB 18.297 18.297 17.461 0.836 RESID 369 (A): H 8.211 8.211 8.855 -0.644 RESID 370 (G): N 106.939 106.939 105.632 1.307 RESID 370 (G): C 173.797 173.797 175.346 -1.549 RESID 370 (G): CA 44.925 44.925 45.375 -0.450 RESID 370 (G): H 8.260 8.260 8.344 -0.083 RESID 371 (S): N 115.674 115.674 114.757 0.917 RESID 371 (S): HA 4.410 4.410 4.575 -0.165 RESID 371 (S): C 175.503 175.503 175.628 -0.125 RESID 371 (S): CA 58.354 58.354 58.850 -0.496 RESID 371 (S): CB 63.073 63.073 63.606 -0.533 RESID 371 (S): H 8.031 8.031 8.335 -0.304 RESID 372 (V): N 122.743 122.743 120.438 2.305 RESID 372 (V): HA 3.888 3.888 3.970 -0.082 RESID 372 (V): C 175.837 175.837 177.900 -2.063 RESID 372 (V): CA 63.667 63.667 64.247 -0.580 RESID 372 (V): CB 31.136 31.136 31.927 -0.791 RESID 372 (V): H 8.395 8.395 7.499 0.896 RESID 373 (Y): N 118.772 118.772 121.104 -2.332 RESID 373 (Y): HA 4.360 4.360 4.258 0.102 RESID 373 (Y): C 175.419 175.419 177.113 -1.694 RESID 373 (Y): CA 58.684 58.684 60.378 -1.694 RESID 373 (Y): CB 37.783 37.783 38.068 -0.285 RESID 373 (Y): H 7.873 7.873 8.376 -0.503 RESID 374 (A): N 121.455 121.455 121.800 -0.345 RESID 374 (A): HA 4.033 4.033 3.997 0.036 RESID 374 (A): C 178.546 178.546 178.852 -0.306 RESID 374 (A): CA 53.955 53.955 54.394 -0.439 RESID 374 (A): CB 18.175 18.175 18.141 0.034 RESID 374 (A): H 7.783 7.783 8.346 -0.563 RESID 375 (G): N 106.616 106.616 106.173 0.443 RESID 375 (G): C 174.516 174.516 176.118 -1.602 RESID 375 (G): CA 45.756 45.756 46.775 -1.019 RESID 375 (G): H 8.163 8.163 7.723 0.440 RESID 376 (I): N 119.238 119.238 120.369 -1.131 RESID 376 (I): HA 4.056 4.056 3.859 0.197 RESID 376 (I): C 176.004 176.004 177.385 -1.381 RESID 376 (I): CA 62.911 62.911 63.122 -0.211 RESID 376 (I): CB 37.656 37.656 37.911 -0.255 RESID 376 (I): H 7.982 7.982 8.082 -0.100 RESID 377 (L): N 119.788 119.788 120.894 -1.106 RESID 377 (L): HA 4.084 4.084 4.050 0.034 RESID 377 (L): C 177.108 177.108 178.728 -1.620 RESID 377 (L): CA 56.865 56.865 58.003 -1.138 RESID 377 (L): CB 41.424 41.424 41.703 -0.279 RESID 377 (L): H 7.983 7.983 7.595 0.388 RESID 378 (S): N 113.794 113.794 115.372 -1.578 RESID 378 (S): HA 4.142 4.142 4.037 0.105 RESID 378 (S): C 174.985 174.985 176.380 -1.395 RESID 378 (S): CA 60.562 60.562 61.744 -1.182 RESID 378 (S): CB 62.572 62.572 62.891 -0.319 RESID 378 (S): H 7.838 7.838 7.943 -0.105 RESID 379 (Y): N 119.434 119.434 122.893 -3.459 RESID 379 (Y): HA 4.298 4.298 4.312 -0.014 RESID 379 (Y): C 176.968 176.968 178.146 -1.178 RESID 379 (Y): CA 59.807 59.807 61.741 -1.934 RESID 379 (Y): CB 37.722 37.722 38.188 -0.466 RESID 379 (Y): H 7.798 7.798 7.688 0.110 RESID 380 (G): N 106.495 106.495 106.942 -0.447 RESID 380 (G): C 174.065 174.065 176.492 -2.427 RESID 380 (G): CA 47.252 47.252 47.081 0.171 RESID 380 (G): H 8.423 8.423 7.815 0.608 RESID 381 (V): N 120.614 120.614 121.909 -1.295 RESID 381 (V): HA 3.760 3.760 3.884 -0.124 RESID 381 (V): C 177.040 177.040 178.356 -1.316 RESID 381 (V): CA 66.109 66.109 65.906 0.203 RESID 381 (V): CB 30.894 30.894 30.893 0.001 RESID 381 (V): H 8.408 8.408 8.772 -0.364 RESID 382 (G): N 106.490 106.490 108.269 -1.779 RESID 382 (G): C 173.547 173.547 176.168 -2.621 RESID 382 (G): CA 46.933 46.933 47.495 -0.562 RESID 382 (G): H 8.394 8.394 8.030 0.364 RESID 383 (F): N 120.502 120.502 122.793 -2.291 RESID 383 (F): HA 4.282 4.282 4.306 -0.024 RESID 383 (F): C 175.861 175.861 177.063 -1.202 RESID 383 (F): CA 60.779 60.779 59.311 1.468 RESID 383 (F): CB 38.669 38.669 39.137 -0.468 RESID 383 (F): H 8.500 8.500 7.940 0.560 RESID 384 (F): N 118.012 118.012 120.710 -2.698 RESID 384 (F): HA 4.068 4.068 4.007 0.061 RESID 384 (F): C 175.991 175.991 177.363 -1.372 RESID 384 (F): CA 60.974 60.974 61.869 -0.895 RESID 384 (F): CB 38.513 38.513 38.938 -0.425 RESID 384 (F): H 8.211 8.211 7.931 0.280 RESID 385 (L): N 117.459 117.459 119.452 -1.993 RESID 385 (L): HA 3.841 3.841 3.919 -0.078 RESID 385 (L): C 177.069 177.069 178.920 -1.851 RESID 385 (L): CA 57.403 57.403 58.396 -0.993 RESID 385 (L): CB 40.946 40.946 41.634 -0.688 RESID 385 (L): H 8.428 8.428 8.196 0.232 RESID 386 (F): N 118.179 118.179 119.535 -1.356 RESID 386 (F): HA 3.986 3.986 4.126 -0.140 RESID 386 (F): C 175.574 175.574 177.725 -2.151 RESID 386 (F): CA 60.974 60.974 62.099 -1.125 RESID 386 (F): CB 38.339 38.339 39.369 -1.030 RESID 386 (F): H 8.149 8.149 8.054 0.095 RESID 387 (I): N 117.287 117.287 119.643 -2.356 RESID 387 (I): HA 3.246 3.246 3.601 -0.355 RESID 387 (I): C 175.905 175.905 178.026 -2.121 RESID 387 (I): CA 63.373 63.373 63.674 -0.301 RESID 387 (I): CB 35.754 35.754 36.586 -0.832 RESID 387 (I): H 7.951 7.951 8.290 -0.339 RESID 388 (L): N 119.643 119.643 121.146 -1.503 RESID 388 (L): HA 3.765 3.765 3.955 -0.190 RESID 388 (L): C 177.687 177.687 179.458 -1.771 RESID 388 (L): CA 57.785 57.785 58.571 -0.786 RESID 388 (L): CB 40.930 40.930 41.797 -0.867 RESID 388 (L): H 7.875 7.875 8.211 -0.336 RESID 389 (V): N 117.991 117.991 118.130 -0.139 RESID 389 (V): HA 3.421 3.421 3.722 -0.301 RESID 389 (V): C 176.896 176.896 178.346 -1.450 RESID 389 (V): CA 66.705 66.705 65.649 1.056 RESID 389 (V): CB 30.482 30.482 30.613 -0.131 RESID 389 (V): H 8.040 8.040 7.699 0.341 RESID 390 (V): N 118.708 118.708 121.259 -2.551 RESID 390 (V): HA 3.265 3.265 3.619 -0.354 RESID 390 (V): C 178.707 178.707 177.840 0.867 RESID 390 (V): CA 66.509 66.509 65.949 0.560 RESID 390 (V): CB 30.439 30.439 30.910 -0.471 RESID 390 (V): H 8.091 8.091 8.073 0.018 RESID 391 (A): N 123.870 123.870 121.649 2.221 RESID 391 (A): HA 3.806 3.806 3.975 -0.169 RESID 391 (A): C 177.586 177.586 179.336 -1.750 RESID 391 (A): CA 55.067 55.067 55.295 -0.228 RESID 391 (A): CB 17.264 17.264 17.905 -0.641 RESID 391 (A): H 8.801 8.801 8.462 0.339 RESID 392 (A): N 119.704 119.704 121.277 -1.573 RESID 392 (A): HA 3.922 3.922 3.933 -0.011 RESID 392 (A): C 178.808 178.808 179.543 -0.735 RESID 392 (A): CA 55.169 55.169 55.034 0.135 RESID 392 (A): CB 18.021 18.021 18.224 -0.202 RESID 392 (A): H 8.491 8.491 7.642 0.849 RESID 393 (V): N 116.061 116.061 118.242 -2.181 RESID 393 (V): HA 3.519 3.519 3.607 -0.088 RESID 393 (V): C 174.066 174.066 178.437 -4.371 RESID 393 (V): CA 66.113 66.113 66.768 -0.655 RESID 393 (V): CB 31.613 31.613 30.825 0.788 RESID 393 (V): H 8.479 8.479 7.774 0.705 RESID 394 (T): N 120.638 120.638 117.063 3.575 RESID 394 (T): HA 3.698 3.698 3.936 -0.238 RESID 394 (T): C 175.868 175.868 177.333 -1.465 RESID 394 (T): CA 67.307 67.307 67.200 0.107 RESID 394 (T): CB 67.335 67.335 68.637 -1.302 RESID 394 (T): H 8.414 8.414 8.161 0.253 RESID 395 (L): N 119.786 119.786 121.366 -1.580 RESID 395 (L): HA 4.008 4.008 4.080 -0.072 RESID 395 (L): C 178.210 178.210 178.707 -0.497 RESID 395 (L): CA 57.298 57.298 57.517 -0.219 RESID 395 (L): CB 41.349 41.349 41.760 -0.411 RESID 395 (L): H 8.356 8.356 8.467 -0.111 RESID 396 (C): N 114.171 114.171 117.962 -3.791 RESID 396 (C): HA 4.185 4.185 4.183 0.002 RESID 396 (C): C 175.397 175.397 177.559 -2.162 RESID 396 (C): CA 62.032 62.032 62.847 -0.815 RESID 396 (C): CB 26.660 26.660 27.012 -0.352 RESID 396 (C): H 7.907 7.907 7.997 -0.090 RESID 397 (R): N 117.060 117.060 119.745 -2.685 RESID 397 (R): HA 4.327 4.327 4.169 0.158 RESID 397 (R): C 176.077 176.077 177.921 -1.844 RESID 397 (R): CA 55.841 55.841 57.948 -2.107 RESID 397 (R): CB 29.749 29.749 29.552 0.197 RESID 397 (R): H 7.851 7.851 8.510 -0.659 RESID 398 (L): N 118.975 118.975 119.550 -0.575 RESID 398 (L): HA 4.332 4.332 4.081 0.251 RESID 398 (L): C 175.424 175.424 177.147 -1.723 RESID 398 (L): CA 54.871 54.871 56.867 -1.996 RESID 398 (L): CB 42.004 42.004 42.586 -0.582 RESID 398 (L): H 7.745 7.745 7.688 0.057 N HA C CA CB H RESID 359 (A): 2.021 -0.694 1.479 0.582 -2.847 -0.280 RESID 360 (E): -0.045 -0.707 1.566 0.655 -3.944 -0.406 RESID 361 (E): -1.357 -0.596 0.882 0.935 -4.750 -0.257 RESID 362 (E): -0.559 -0.464 1.174 0.251 -3.071 -0.388 RESID 363 (L): 0.059 -0.514 1.121 1.518 -2.311 -0.365 RESID 364 (V): -1.611 -0.242 0.408 -0.217 -2.184 -0.409 RESID 365 (E): -2.547 -0.433 0.734 -0.879 -2.951 -0.431 RESID 366 (A): -1.744 -0.232 -0.760 0.810 -2.983 0.107 RESID 367 (D): -0.224 -0.016 -1.004 -1.742 -2.448 -0.366 RESID 368 (E): 2.135 -0.260 -0.441 0.739 -1.952 0.230 RESID 369 (A): -0.234 0.058 0.641 0.397 0.836 -0.644 RESID 370 (G): 1.307 ----- -1.549 -0.450 ----- -0.083 RESID 371 (S): 0.917 -0.165 -0.125 -0.496 -0.533 -0.304 RESID 372 (V): 2.305 -0.082 -2.063 -0.580 -0.791 0.896 RESID 373 (Y): -2.332 0.102 -1.694 -1.694 -0.285 -0.503 RESID 374 (A): -0.345 0.036 -0.306 -0.439 0.034 -0.563 RESID 375 (G): 0.443 ----- -1.602 -1.019 ----- 0.440 RESID 376 (I): -1.131 0.197 -1.381 -0.211 -0.255 -0.100 RESID 377 (L): -1.106 0.034 -1.620 -1.138 -0.279 0.388 RESID 378 (S): -1.578 0.105 -1.395 -1.182 -0.319 -0.105 RESID 379 (Y): -3.459 -0.014 -1.178 -1.934 -0.466 0.110 RESID 380 (G): -0.447 ----- -2.427 0.171 ----- 0.608 RESID 381 (V): -1.295 -0.124 -1.316 0.203 0.001 -0.364 RESID 382 (G): -1.779 ----- -2.621 -0.562 ----- 0.364 RESID 383 (F): -2.291 -0.024 -1.202 1.468 -0.468 0.560 RESID 384 (F): -2.698 0.061 -1.372 -0.895 -0.425 0.280 RESID 385 (L): -1.993 -0.078 -1.851 -0.993 -0.688 0.232 RESID 386 (F): -1.356 -0.140 -2.151 -1.125 -1.030 0.095 RESID 387 (I): -2.356 -0.355 -2.121 -0.301 -0.832 -0.339 RESID 388 (L): -1.503 -0.190 -1.771 -0.786 -0.867 -0.336 RESID 389 (V): -0.139 -0.301 -1.450 1.056 -0.131 0.341 RESID 390 (V): -2.551 -0.354 0.867 0.560 -0.471 0.018 RESID 391 (A): 2.221 -0.169 -1.750 -0.228 -0.641 0.339 RESID 392 (A): -1.573 -0.011 -0.735 0.135 -0.202 0.849 RESID 393 (V): -2.181 -0.088 -4.371 -0.655 0.788 0.705 RESID 394 (T): 3.575 -0.238 -1.465 0.107 -1.302 0.253 RESID 395 (L): -1.580 -0.072 -0.497 -0.219 -0.411 -0.111 RESID 396 (C): -3.791 0.002 -2.162 -0.815 -0.352 -0.090 RESID 397 (R): -2.685 0.158 -1.844 -2.107 0.197 -0.659 RESID 398 (L): -0.575 0.251 -1.723 -1.996 -0.582 0.057 DATA CS_STAT_INFO N RMS: 1.875 ppm Count: 40 Average Difference: 0.852 +/- 1.692 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 45 Average Difference: 0.118 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.592 ppm Count: 41 Average Difference: 0.969 +/- 1.279 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 41 Average Difference: 0.324 +/- 0.918 ppm DATA CS_STAT_INFO CB RMS: 1.706 ppm Count: 37 Average Difference: 1.114 +/- 1.310 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 40 Average Difference: 0.006 +/- 0.414 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 4.564 -0.067 RESID 358 (P): C 175.369 175.369 176.390 -1.021 RESID 358 (P): CA 62.556 62.556 62.680 -0.124 RESID 358 (P): CB 31.352 31.352 32.615 -1.263 RESID 359 (A): N 123.676 123.676 122.418 1.258 RESID 359 (A): HA 4.247 4.247 4.455 -0.208 RESID 359 (A): C 177.476 177.476 177.298 0.178 RESID 359 (A): CA 52.308 52.308 51.963 0.345 RESID 359 (A): CB 18.465 18.465 19.710 -1.245 RESID 359 (A): H 8.342 8.342 8.187 0.155 RESID 360 (E): N 119.142 119.142 119.909 -0.767 RESID 360 (E): HA 4.150 4.150 4.569 -0.419 RESID 360 (E): C 176.229 176.229 175.022 1.207 RESID 360 (E): CA 56.903 56.903 56.164 0.738 RESID 360 (E): CB 28.168 28.168 31.884 -3.716 RESID 360 (E): H 8.401 8.401 8.546 -0.145 RESID 361 (E): N 119.676 119.676 122.454 -2.778 RESID 361 (E): HA 4.181 4.181 4.502 -0.321 RESID 361 (E): C 175.868 175.868 174.931 0.937 RESID 361 (E): CA 56.465 56.465 56.016 0.449 RESID 361 (E): CB 28.033 28.033 31.082 -3.049 RESID 361 (E): H 8.303 8.303 8.489 -0.186 RESID 362 (E): N 120.421 120.421 123.986 -3.565 RESID 362 (E): HA 4.201 4.201 4.766 -0.565 RESID 362 (E): C 175.757 175.757 175.476 0.281 RESID 362 (E): CA 56.222 56.222 56.053 0.168 RESID 362 (E): CB 28.458 28.458 31.008 -2.550 RESID 362 (E): H 8.058 8.058 8.572 -0.514 RESID 363 (L): N 122.513 122.513 121.060 1.453 RESID 363 (L): HA 4.234 4.234 4.860 -0.626 RESID 363 (L): C 176.450 176.450 175.979 0.471 RESID 363 (L): CA 56.201 56.201 54.638 1.563 RESID 363 (L): CB 41.301 41.301 43.137 -1.836 RESID 363 (L): H 8.013 8.013 8.320 -0.307 RESID 364 (V): N 119.958 119.958 122.469 -2.511 RESID 364 (V): HA 4.075 4.075 4.315 -0.240 RESID 364 (V): C 175.503 175.503 175.637 -0.134 RESID 364 (V): CA 61.769 61.769 61.918 -0.149 RESID 364 (V): CB 32.058 32.058 33.583 -1.525 RESID 364 (V): H 7.888 7.888 8.295 -0.407 RESID 365 (E): N 123.770 123.770 126.258 -2.488 RESID 365 (E): HA 4.221 4.221 4.583 -0.362 RESID 365 (E): C 175.586 175.586 175.301 0.285 RESID 365 (E): CA 55.814 55.814 56.223 -0.409 RESID 365 (E): CB 28.917 28.917 30.324 -1.407 RESID 365 (E): H 8.243 8.243 8.750 -0.507 RESID 366 (A): N 124.860 124.860 127.941 -3.081 RESID 366 (A): HA 4.251 4.251 4.363 -0.112 RESID 366 (A): C 176.891 176.891 175.428 1.463 RESID 366 (A): CA 52.288 52.288 51.304 0.983 RESID 366 (A): CB 17.273 17.273 20.482 -3.208 RESID 366 (A): H 8.172 8.172 8.465 -0.293 RESID 367 (D): N 119.351 119.351 120.990 -1.639 RESID 367 (D): HA 4.541 4.541 4.894 -0.353 RESID 367 (D): C 175.854 175.854 175.103 0.751 RESID 367 (D): CA 54.038 54.038 53.949 0.089 RESID 367 (D): CB 38.722 38.722 41.012 -2.290 RESID 367 (D): H 8.227 8.227 8.477 -0.250 RESID 368 (E): N 120.898 120.898 121.844 -0.946 RESID 368 (E): HA 4.221 4.221 4.481 -0.260 RESID 368 (E): C 175.871 175.871 175.579 0.292 RESID 368 (E): CA 56.153 56.153 56.218 -0.065 RESID 368 (E): CB 28.058 28.058 32.731 -4.673 RESID 368 (E): H 8.240 8.240 8.403 -0.163 RESID 369 (A): N 124.052 124.052 123.587 0.465 RESID 369 (A): HA 4.200 4.200 4.484 -0.284 RESID 369 (A): C 177.710 177.710 177.093 0.617 RESID 369 (A): CA 53.025 53.025 52.603 0.422 RESID 369 (A): CB 18.297 18.297 18.480 -0.183 RESID 369 (A): H 8.211 8.211 8.415 -0.204 RESID 370 (G): N 106.939 106.939 107.550 -0.611 RESID 370 (G): C 173.797 173.797 175.222 -1.425 RESID 370 (G): CA 44.925 44.925 45.391 -0.466 RESID 370 (G): H 8.260 8.260 8.268 -0.008 RESID 371 (S): N 115.674 115.674 115.533 0.141 RESID 371 (S): HA 4.410 4.410 4.687 -0.277 RESID 371 (S): C 175.503 175.503 175.146 0.357 RESID 371 (S): CA 58.354 58.354 59.041 -0.687 RESID 371 (S): CB 63.073 63.073 64.137 -1.064 RESID 371 (S): H 8.031 8.031 8.236 -0.205 RESID 372 (V): N 122.743 122.743 121.926 0.817 RESID 372 (V): HA 3.888 3.888 4.041 -0.153 RESID 372 (V): C 175.837 175.837 178.415 -2.578 RESID 372 (V): CA 63.667 63.667 65.501 -1.834 RESID 372 (V): CB 31.136 31.136 31.766 -0.630 RESID 372 (V): H 8.395 8.395 7.854 0.541 RESID 373 (Y): N 118.772 118.772 122.498 -3.726 RESID 373 (Y): HA 4.360 4.360 4.380 -0.020 RESID 373 (Y): C 175.419 175.419 177.738 -2.319 RESID 373 (Y): CA 58.684 58.684 60.373 -1.689 RESID 373 (Y): CB 37.783 37.783 37.119 0.664 RESID 373 (Y): H 7.873 7.873 8.320 -0.447 RESID 374 (A): N 121.455 121.455 121.447 0.008 RESID 374 (A): HA 4.033 4.033 4.103 -0.070 RESID 374 (A): C 178.546 178.546 179.526 -0.980 RESID 374 (A): CA 53.955 53.955 54.567 -0.612 RESID 374 (A): CB 18.175 18.175 17.655 0.519 RESID 374 (A): H 7.783 7.783 8.497 -0.714 RESID 375 (G): N 106.616 106.616 106.102 0.514 RESID 375 (G): C 174.516 174.516 175.924 -1.408 RESID 375 (G): CA 45.756 45.756 46.669 -0.913 RESID 375 (G): H 8.163 8.163 7.599 0.564 RESID 376 (I): N 119.238 119.238 120.299 -1.061 RESID 376 (I): HA 4.056 4.056 3.834 0.222 RESID 376 (I): C 176.004 176.004 177.160 -1.156 RESID 376 (I): CA 62.911 62.911 62.836 0.075 RESID 376 (I): CB 37.656 37.656 37.818 -0.162 RESID 376 (I): H 7.982 7.982 7.572 0.410 RESID 377 (L): N 119.788 119.788 120.874 -1.086 RESID 377 (L): HA 4.084 4.084 3.939 0.145 RESID 377 (L): C 177.108 177.108 178.716 -1.608 RESID 377 (L): CA 56.865 56.865 57.916 -1.050 RESID 377 (L): CB 41.424 41.424 41.602 -0.178 RESID 377 (L): H 7.983 7.983 7.418 0.565 RESID 378 (S): N 113.794 113.794 115.754 -1.960 RESID 378 (S): HA 4.142 4.142 4.039 0.103 RESID 378 (S): C 174.985 174.985 176.289 -1.304 RESID 378 (S): CA 60.562 60.562 61.830 -1.268 RESID 378 (S): CB 62.572 62.572 62.380 0.192 RESID 378 (S): H 7.838 7.838 7.906 -0.068 RESID 379 (Y): N 119.434 119.434 122.988 -3.554 RESID 379 (Y): HA 4.298 4.298 4.272 0.026 RESID 379 (Y): C 176.968 176.968 178.021 -1.053 RESID 379 (Y): CA 59.807 59.807 61.526 -1.719 RESID 379 (Y): CB 37.722 37.722 38.416 -0.694 RESID 379 (Y): H 7.798 7.798 7.566 0.232 RESID 380 (G): N 106.495 106.495 107.027 -0.532 RESID 380 (G): C 174.065 174.065 176.429 -2.364 RESID 380 (G): CA 47.252 47.252 47.157 0.095 RESID 380 (G): H 8.423 8.423 7.818 0.605 RESID 381 (V): N 120.614 120.614 121.975 -1.361 RESID 381 (V): HA 3.760 3.760 3.848 -0.088 RESID 381 (V): C 177.040 177.040 178.354 -1.314 RESID 381 (V): CA 66.109 66.109 65.719 0.390 RESID 381 (V): CB 30.894 30.894 30.836 0.058 RESID 381 (V): H 8.408 8.408 8.760 -0.352 RESID 382 (G): N 106.490 106.490 108.368 -1.878 RESID 382 (G): C 173.547 173.547 176.109 -2.562 RESID 382 (G): CA 46.933 46.933 47.477 -0.544 RESID 382 (G): H 8.394 8.394 8.088 0.306 RESID 383 (F): N 120.502 120.502 122.771 -2.269 RESID 383 (F): HA 4.282 4.282 4.274 0.008 RESID 383 (F): C 175.861 175.861 177.107 -1.246 RESID 383 (F): CA 60.779 60.779 59.427 1.352 RESID 383 (F): CB 38.669 38.669 39.115 -0.446 RESID 383 (F): H 8.500 8.500 7.931 0.569 RESID 384 (F): N 118.012 118.012 120.657 -2.645 RESID 384 (F): HA 4.068 4.068 4.004 0.064 RESID 384 (F): C 175.991 175.991 177.376 -1.385 RESID 384 (F): CA 60.974 60.974 61.870 -0.896 RESID 384 (F): CB 38.513 38.513 38.933 -0.420 RESID 384 (F): H 8.211 8.211 7.926 0.285 RESID 385 (L): N 117.459 117.459 119.424 -1.965 RESID 385 (L): HA 3.841 3.841 3.913 -0.072 RESID 385 (L): C 177.069 177.069 178.915 -1.846 RESID 385 (L): CA 57.403 57.403 58.355 -0.952 RESID 385 (L): CB 40.946 40.946 41.616 -0.670 RESID 385 (L): H 8.428 8.428 8.188 0.240 RESID 386 (F): N 118.179 118.179 119.562 -1.383 RESID 386 (F): HA 3.986 3.986 4.117 -0.131 RESID 386 (F): C 175.574 175.574 177.732 -2.158 RESID 386 (F): CA 60.974 60.974 62.108 -1.134 RESID 386 (F): CB 38.339 38.339 39.352 -1.013 RESID 386 (F): H 8.149 8.149 8.086 0.063 RESID 387 (I): N 117.287 117.287 119.575 -2.288 RESID 387 (I): HA 3.246 3.246 3.595 -0.349 RESID 387 (I): C 175.905 175.905 178.029 -2.124 RESID 387 (I): CA 63.373 63.373 63.664 -0.291 RESID 387 (I): CB 35.754 35.754 36.574 -0.820 RESID 387 (I): H 7.951 7.951 8.283 -0.332 RESID 388 (L): N 119.643 119.643 121.174 -1.531 RESID 388 (L): HA 3.765 3.765 3.956 -0.191 RESID 388 (L): C 177.687 177.687 179.439 -1.752 RESID 388 (L): CA 57.785 57.785 58.569 -0.784 RESID 388 (L): CB 40.930 40.930 41.804 -0.874 RESID 388 (L): H 7.875 7.875 8.155 -0.280 RESID 389 (V): N 117.991 117.991 118.093 -0.102 RESID 389 (V): HA 3.421 3.421 3.720 -0.299 RESID 389 (V): C 176.896 176.896 178.345 -1.449 RESID 389 (V): CA 66.705 66.705 65.617 1.088 RESID 389 (V): CB 30.482 30.482 30.579 -0.097 RESID 389 (V): H 8.040 8.040 7.704 0.336 RESID 390 (V): N 118.708 118.708 121.280 -2.572 RESID 390 (V): HA 3.265 3.265 3.608 -0.343 RESID 390 (V): C 178.707 178.707 177.523 1.184 RESID 390 (V): CA 66.509 66.509 66.029 0.480 RESID 390 (V): CB 30.439 30.439 30.913 -0.474 RESID 390 (V): H 8.091 8.091 8.073 0.018 RESID 391 (A): N 123.870 123.870 121.370 2.500 RESID 391 (A): HA 3.806 3.806 3.973 -0.167 RESID 391 (A): C 177.586 177.586 179.377 -1.791 RESID 391 (A): CA 55.067 55.067 55.288 -0.221 RESID 391 (A): CB 17.264 17.264 17.890 -0.626 RESID 391 (A): H 8.801 8.801 8.435 0.366 RESID 392 (A): N 119.704 119.704 121.490 -1.786 RESID 392 (A): HA 3.922 3.922 3.948 -0.026 RESID 392 (A): C 178.808 178.808 179.528 -0.720 RESID 392 (A): CA 55.169 55.169 54.990 0.179 RESID 392 (A): CB 18.021 18.021 18.272 -0.251 RESID 392 (A): H 8.491 8.491 7.641 0.850 RESID 393 (V): N 116.061 116.061 118.506 -2.445 RESID 393 (V): HA 3.519 3.519 3.584 -0.065 RESID 393 (V): C 174.066 174.066 178.224 -4.158 RESID 393 (V): CA 66.113 66.113 66.710 -0.597 RESID 393 (V): CB 31.613 31.613 31.316 0.297 RESID 393 (V): H 8.479 8.479 7.754 0.725 RESID 394 (T): N 120.638 120.638 116.884 3.754 RESID 394 (T): HA 3.698 3.698 3.915 -0.217 RESID 394 (T): C 175.868 175.868 177.035 -1.167 RESID 394 (T): CA 67.307 67.307 67.118 0.189 RESID 394 (T): CB 67.335 67.335 68.532 -1.197 RESID 394 (T): H 8.414 8.414 8.010 0.404 RESID 395 (L): N 119.786 119.786 121.386 -1.600 RESID 395 (L): HA 4.008 4.008 3.990 0.018 RESID 395 (L): C 178.210 178.210 178.597 -0.387 RESID 395 (L): CA 57.298 57.298 58.019 -0.721 RESID 395 (L): CB 41.349 41.349 41.590 -0.241 RESID 395 (L): H 8.356 8.356 8.331 0.025 RESID 396 (C): N 114.171 114.171 117.816 -3.645 RESID 396 (C): HA 4.185 4.185 4.063 0.122 RESID 396 (C): C 175.397 175.397 176.199 -0.802 RESID 396 (C): CA 62.032 62.032 62.824 -0.791 RESID 396 (C): CB 26.660 26.660 27.782 -1.122 RESID 396 (C): H 7.907 7.907 7.986 -0.079 RESID 397 (R): N 117.060 117.060 118.467 -1.407 RESID 397 (R): HA 4.327 4.327 4.202 0.125 RESID 397 (R): C 176.077 176.077 177.606 -1.529 RESID 397 (R): CA 55.841 55.841 57.551 -1.710 RESID 397 (R): CB 29.749 29.749 29.863 -0.114 RESID 397 (R): H 7.851 7.851 8.077 -0.226 RESID 398 (L): N 118.975 118.975 120.426 -1.451 RESID 398 (L): HA 4.332 4.332 4.144 0.188 RESID 398 (L): C 175.424 175.424 177.548 -2.124 RESID 398 (L): CA 54.871 54.871 57.015 -2.144 RESID 398 (L): CB 42.004 42.004 42.404 -0.400 RESID 398 (L): H 7.745 7.745 7.768 -0.023 N HA C CA CB H RESID 359 (A): 1.258 -0.208 0.178 0.345 -1.245 0.155 RESID 360 (E): -0.767 -0.419 1.207 0.738 -3.716 -0.145 RESID 361 (E): -2.778 -0.321 0.937 0.449 -3.049 -0.186 RESID 362 (E): -3.565 -0.565 0.281 0.168 -2.550 -0.514 RESID 363 (L): 1.453 -0.626 0.471 1.563 -1.836 -0.307 RESID 364 (V): -2.511 -0.240 -0.134 -0.149 -1.525 -0.407 RESID 365 (E): -2.488 -0.362 0.285 -0.409 -1.407 -0.507 RESID 366 (A): -3.081 -0.112 1.463 0.983 -3.208 -0.293 RESID 367 (D): -1.639 -0.353 0.751 0.089 -2.290 -0.250 RESID 368 (E): -0.946 -0.260 0.292 -0.065 -4.673 -0.163 RESID 369 (A): 0.465 -0.284 0.617 0.422 -0.183 -0.204 RESID 370 (G): -0.611 ----- -1.425 -0.466 ----- -0.008 RESID 371 (S): 0.141 -0.277 0.357 -0.687 -1.064 -0.205 RESID 372 (V): 0.817 -0.153 -2.578 -1.834 -0.630 0.541 RESID 373 (Y): -3.726 -0.020 -2.319 -1.689 0.664 -0.447 RESID 374 (A): 0.008 -0.070 -0.980 -0.612 0.519 -0.714 RESID 375 (G): 0.514 ----- -1.408 -0.913 ----- 0.564 RESID 376 (I): -1.061 0.222 -1.156 0.075 -0.162 0.410 RESID 377 (L): -1.086 0.145 -1.608 -1.050 -0.178 0.565 RESID 378 (S): -1.960 0.103 -1.304 -1.268 0.192 -0.068 RESID 379 (Y): -3.554 0.026 -1.053 -1.719 -0.694 0.232 RESID 380 (G): -0.532 ----- -2.364 0.095 ----- 0.605 RESID 381 (V): -1.361 -0.088 -1.314 0.390 0.058 -0.352 RESID 382 (G): -1.878 ----- -2.562 -0.544 ----- 0.306 RESID 383 (F): -2.269 0.008 -1.246 1.352 -0.446 0.569 RESID 384 (F): -2.645 0.064 -1.385 -0.896 -0.420 0.285 RESID 385 (L): -1.965 -0.072 -1.846 -0.952 -0.670 0.240 RESID 386 (F): -1.383 -0.131 -2.158 -1.134 -1.013 0.063 RESID 387 (I): -2.288 -0.349 -2.124 -0.291 -0.820 -0.332 RESID 388 (L): -1.531 -0.191 -1.752 -0.784 -0.874 -0.280 RESID 389 (V): -0.102 -0.299 -1.449 1.088 -0.097 0.336 RESID 390 (V): -2.572 -0.343 1.184 0.480 -0.474 0.018 RESID 391 (A): 2.500 -0.167 -1.791 -0.221 -0.626 0.366 RESID 392 (A): -1.786 -0.026 -0.720 0.179 -0.251 0.850 RESID 393 (V): -2.445 -0.065 -4.158 -0.597 0.297 0.725 RESID 394 (T): 3.754 -0.217 -1.167 0.189 -1.197 0.404 RESID 395 (L): -1.600 0.018 -0.387 -0.721 -0.241 0.025 RESID 396 (C): -3.645 0.122 -0.802 -0.791 -1.122 -0.079 RESID 397 (R): -1.407 0.125 -1.529 -1.710 -0.114 -0.226 RESID 398 (L): -1.451 0.188 -2.124 -2.144 -0.400 -0.023 DATA CS_STAT_INFO N RMS: 2.072 ppm Count: 40 Average Difference: 1.243 +/- 1.679 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 45 Average Difference: 0.094 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 1.541 ppm Count: 41 Average Difference: 0.923 +/- 1.249 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 41 Average Difference: 0.321 +/- 0.877 ppm DATA CS_STAT_INFO CB RMS: 1.539 ppm Count: 37 Average Difference: 0.992 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 40 Average Difference: -0.039 +/- 0.388 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 4.670 -0.173 RESID 358 (P): C 175.369 175.369 175.880 -0.511 RESID 358 (P): CA 62.556 62.556 62.560 -0.004 RESID 358 (P): CB 31.352 31.352 32.708 -1.356 RESID 359 (A): N 123.676 123.676 121.883 1.793 RESID 359 (A): HA 4.247 4.247 4.665 -0.418 RESID 359 (A): C 177.476 177.476 176.218 1.258 RESID 359 (A): CA 52.308 52.308 51.693 0.615 RESID 359 (A): CB 18.465 18.465 20.736 -2.271 RESID 359 (A): H 8.342 8.342 8.216 0.126 RESID 360 (E): N 119.142 119.142 120.901 -1.759 RESID 360 (E): HA 4.150 4.150 4.634 -0.484 RESID 360 (E): C 176.229 176.229 175.354 0.875 RESID 360 (E): CA 56.903 56.903 55.873 1.030 RESID 360 (E): CB 28.168 28.168 30.640 -2.472 RESID 360 (E): H 8.401 8.401 8.585 -0.184 RESID 361 (E): N 119.676 119.676 121.318 -1.642 RESID 361 (E): HA 4.181 4.181 4.549 -0.368 RESID 361 (E): C 175.868 175.868 175.023 0.845 RESID 361 (E): CA 56.465 56.465 56.112 0.353 RESID 361 (E): CB 28.033 28.033 30.843 -2.810 RESID 361 (E): H 8.303 8.303 8.623 -0.320 RESID 362 (E): N 120.421 120.421 120.209 0.212 RESID 362 (E): HA 4.201 4.201 4.983 -0.782 RESID 362 (E): C 175.757 175.757 175.025 0.732 RESID 362 (E): CA 56.222 56.222 55.364 0.858 RESID 362 (E): CB 28.458 28.458 31.568 -3.110 RESID 362 (E): H 8.058 8.058 8.753 -0.695 RESID 363 (L): N 122.513 122.513 118.854 3.659 RESID 363 (L): HA 4.234 4.234 4.780 -0.546 RESID 363 (L): C 176.450 176.450 175.069 1.381 RESID 363 (L): CA 56.201 56.201 53.757 2.444 RESID 363 (L): CB 41.301 41.301 43.145 -1.844 RESID 363 (L): H 8.013 8.013 8.241 -0.228 RESID 364 (V): N 119.958 119.958 120.520 -0.562 RESID 364 (V): HA 4.075 4.075 4.388 -0.313 RESID 364 (V): C 175.503 175.503 175.663 -0.160 RESID 364 (V): CA 61.769 61.769 61.818 -0.049 RESID 364 (V): CB 32.058 32.058 33.980 -1.922 RESID 364 (V): H 7.888 7.888 8.174 -0.286 RESID 365 (E): N 123.770 123.770 124.457 -0.687 RESID 365 (E): HA 4.221 4.221 4.540 -0.319 RESID 365 (E): C 175.586 175.586 175.142 0.444 RESID 365 (E): CA 55.814 55.814 56.130 -0.316 RESID 365 (E): CB 28.917 28.917 30.492 -1.575 RESID 365 (E): H 8.243 8.243 8.703 -0.460 RESID 366 (A): N 124.860 124.860 128.085 -3.225 RESID 366 (A): HA 4.251 4.251 4.458 -0.207 RESID 366 (A): C 176.891 176.891 175.418 1.473 RESID 366 (A): CA 52.288 52.288 51.087 1.202 RESID 366 (A): CB 17.273 17.273 21.133 -3.860 RESID 366 (A): H 8.172 8.172 8.402 -0.230 RESID 367 (D): N 119.351 119.351 120.141 -0.790 RESID 367 (D): HA 4.541 4.541 4.707 -0.166 RESID 367 (D): C 175.854 175.854 175.398 0.456 RESID 367 (D): CA 54.038 54.038 54.583 -0.545 RESID 367 (D): CB 38.722 38.722 40.551 -1.829 RESID 367 (D): H 8.227 8.227 8.347 -0.120 RESID 368 (E): N 120.898 120.898 122.402 -1.504 RESID 368 (E): HA 4.221 4.221 4.316 -0.095 RESID 368 (E): C 175.871 175.871 174.946 0.925 RESID 368 (E): CA 56.153 56.153 56.495 -0.342 RESID 368 (E): CB 28.058 28.058 31.732 -3.674 RESID 368 (E): H 8.240 8.240 8.026 0.214 RESID 369 (A): N 124.052 124.052 124.174 -0.122 RESID 369 (A): HA 4.200 4.200 4.613 -0.413 RESID 369 (A): C 177.710 177.710 177.529 0.181 RESID 369 (A): CA 53.025 53.025 52.153 0.872 RESID 369 (A): CB 18.297 18.297 19.034 -0.737 RESID 369 (A): H 8.211 8.211 8.441 -0.230 RESID 370 (G): N 106.939 106.939 107.624 -0.685 RESID 370 (G): C 173.797 173.797 174.799 -1.002 RESID 370 (G): CA 44.925 44.925 44.184 0.741 RESID 370 (G): H 8.260 8.260 7.942 0.318 RESID 371 (S): N 115.674 115.674 116.935 -1.261 RESID 371 (S): HA 4.410 4.410 4.152 0.258 RESID 371 (S): C 175.503 175.503 173.569 1.934 RESID 371 (S): CA 58.354 58.354 59.499 -1.145 RESID 371 (S): CB 63.073 63.073 62.072 1.001 RESID 371 (S): H 8.031 8.031 8.154 -0.123 RESID 372 (V): N 122.743 122.743 117.565 5.178 RESID 372 (V): HA 3.888 3.888 3.970 -0.083 RESID 372 (V): C 175.837 175.837 177.882 -2.045 RESID 372 (V): CA 63.667 63.667 64.305 -0.638 RESID 372 (V): CB 31.136 31.136 31.953 -0.817 RESID 372 (V): H 8.395 8.395 7.889 0.506 RESID 373 (Y): N 118.772 118.772 121.920 -3.148 RESID 373 (Y): HA 4.360 4.360 4.185 0.175 RESID 373 (Y): C 175.419 175.419 177.174 -1.755 RESID 373 (Y): CA 58.684 58.684 60.622 -1.938 RESID 373 (Y): CB 37.783 37.783 37.980 -0.197 RESID 373 (Y): H 7.873 7.873 8.431 -0.558 RESID 374 (A): N 121.455 121.455 121.191 0.264 RESID 374 (A): HA 4.033 4.033 4.023 0.010 RESID 374 (A): C 178.546 178.546 179.338 -0.792 RESID 374 (A): CA 53.955 53.955 54.025 -0.070 RESID 374 (A): CB 18.175 18.175 17.958 0.217 RESID 374 (A): H 7.783 7.783 8.388 -0.605 RESID 375 (G): N 106.616 106.616 106.130 0.486 RESID 375 (G): C 174.516 174.516 175.828 -1.312 RESID 375 (G): CA 45.756 45.756 46.632 -0.876 RESID 375 (G): H 8.163 8.163 7.595 0.568 RESID 376 (I): N 119.238 119.238 120.368 -1.130 RESID 376 (I): HA 4.056 4.056 3.851 0.205 RESID 376 (I): C 176.004 176.004 177.208 -1.204 RESID 376 (I): CA 62.911 62.911 62.771 0.140 RESID 376 (I): CB 37.656 37.656 37.847 -0.191 RESID 376 (I): H 7.982 7.982 7.443 0.539 RESID 377 (L): N 119.788 119.788 120.574 -0.786 RESID 377 (L): HA 4.084 4.084 3.931 0.153 RESID 377 (L): C 177.108 177.108 178.632 -1.524 RESID 377 (L): CA 56.865 56.865 57.915 -1.050 RESID 377 (L): CB 41.424 41.424 41.568 -0.144 RESID 377 (L): H 7.983 7.983 7.245 0.738 RESID 378 (S): N 113.794 113.794 115.381 -1.587 RESID 378 (S): HA 4.142 4.142 4.005 0.137 RESID 378 (S): C 174.985 174.985 176.328 -1.343 RESID 378 (S): CA 60.562 60.562 61.757 -1.195 RESID 378 (S): CB 62.572 62.572 62.830 -0.258 RESID 378 (S): H 7.838 7.838 7.910 -0.072 RESID 379 (Y): N 119.434 119.434 123.139 -3.705 RESID 379 (Y): HA 4.298 4.298 4.250 0.048 RESID 379 (Y): C 176.968 176.968 178.134 -1.166 RESID 379 (Y): CA 59.807 59.807 61.339 -1.532 RESID 379 (Y): CB 37.722 37.722 38.458 -0.736 RESID 379 (Y): H 7.798 7.798 7.597 0.201 RESID 380 (G): N 106.495 106.495 107.118 -0.623 RESID 380 (G): C 174.065 174.065 176.258 -2.193 RESID 380 (G): CA 47.252 47.252 47.196 0.056 RESID 380 (G): H 8.423 8.423 7.785 0.638 RESID 381 (V): N 120.614 120.614 122.060 -1.446 RESID 381 (V): HA 3.760 3.760 3.829 -0.069 RESID 381 (V): C 177.040 177.040 178.235 -1.195 RESID 381 (V): CA 66.109 66.109 66.742 -0.633 RESID 381 (V): CB 30.894 30.894 31.314 -0.420 RESID 381 (V): H 8.408 8.408 8.689 -0.281 RESID 382 (G): N 106.490 106.490 107.919 -1.429 RESID 382 (G): C 173.547 173.547 175.992 -2.445 RESID 382 (G): CA 46.933 46.933 47.470 -0.537 RESID 382 (G): H 8.394 8.394 7.995 0.399 RESID 383 (F): N 120.502 120.502 122.757 -2.255 RESID 383 (F): HA 4.282 4.282 4.282 -0.000 RESID 383 (F): C 175.861 175.861 177.085 -1.224 RESID 383 (F): CA 60.779 60.779 59.425 1.354 RESID 383 (F): CB 38.669 38.669 39.133 -0.464 RESID 383 (F): H 8.500 8.500 7.926 0.574 RESID 384 (F): N 118.012 118.012 120.654 -2.642 RESID 384 (F): HA 4.068 4.068 4.009 0.059 RESID 384 (F): C 175.991 175.991 177.374 -1.383 RESID 384 (F): CA 60.974 60.974 61.908 -0.934 RESID 384 (F): CB 38.513 38.513 38.908 -0.395 RESID 384 (F): H 8.211 8.211 7.948 0.263 RESID 385 (L): N 117.459 117.459 119.540 -2.081 RESID 385 (L): HA 3.841 3.841 3.914 -0.073 RESID 385 (L): C 177.069 177.069 178.876 -1.807 RESID 385 (L): CA 57.403 57.403 58.451 -1.048 RESID 385 (L): CB 40.946 40.946 41.744 -0.798 RESID 385 (L): H 8.428 8.428 8.201 0.227 RESID 386 (F): N 118.179 118.179 119.521 -1.342 RESID 386 (F): HA 3.986 3.986 4.112 -0.126 RESID 386 (F): C 175.574 175.574 177.711 -2.137 RESID 386 (F): CA 60.974 60.974 62.063 -1.089 RESID 386 (F): CB 38.339 38.339 39.319 -0.980 RESID 386 (F): H 8.149 8.149 8.050 0.099 RESID 387 (I): N 117.287 117.287 119.634 -2.347 RESID 387 (I): HA 3.246 3.246 3.590 -0.344 RESID 387 (I): C 175.905 175.905 178.020 -2.115 RESID 387 (I): CA 63.373 63.373 63.677 -0.304 RESID 387 (I): CB 35.754 35.754 36.590 -0.836 RESID 387 (I): H 7.951 7.951 8.290 -0.339 RESID 388 (L): N 119.643 119.643 121.007 -1.364 RESID 388 (L): HA 3.765 3.765 3.947 -0.182 RESID 388 (L): C 177.687 177.687 179.404 -1.717 RESID 388 (L): CA 57.785 57.785 58.669 -0.884 RESID 388 (L): CB 40.930 40.930 41.816 -0.886 RESID 388 (L): H 7.875 7.875 8.114 -0.239 RESID 389 (V): N 117.991 117.991 118.010 -0.019 RESID 389 (V): HA 3.421 3.421 3.667 -0.246 RESID 389 (V): C 176.896 176.896 178.181 -1.285 RESID 389 (V): CA 66.705 66.705 66.389 0.316 RESID 389 (V): CB 30.482 30.482 31.264 -0.782 RESID 389 (V): H 8.040 8.040 7.697 0.343 RESID 390 (V): N 118.708 118.708 120.859 -2.151 RESID 390 (V): HA 3.265 3.265 3.602 -0.337 RESID 390 (V): C 178.707 178.707 177.709 0.998 RESID 390 (V): CA 66.509 66.509 66.591 -0.082 RESID 390 (V): CB 30.439 30.439 31.107 -0.668 RESID 390 (V): H 8.091 8.091 8.089 0.002 RESID 391 (A): N 123.870 123.870 121.718 2.152 RESID 391 (A): HA 3.806 3.806 3.947 -0.141 RESID 391 (A): C 177.586 177.586 179.301 -1.715 RESID 391 (A): CA 55.067 55.067 55.402 -0.335 RESID 391 (A): CB 17.264 17.264 17.975 -0.711 RESID 391 (A): H 8.801 8.801 8.515 0.286 RESID 392 (A): N 119.704 119.704 121.161 -1.457 RESID 392 (A): HA 3.922 3.922 3.939 -0.017 RESID 392 (A): C 178.808 178.808 179.540 -0.732 RESID 392 (A): CA 55.169 55.169 55.029 0.140 RESID 392 (A): CB 18.021 18.021 18.278 -0.257 RESID 392 (A): H 8.491 8.491 7.650 0.841 RESID 393 (V): N 116.061 116.061 118.213 -2.152 RESID 393 (V): HA 3.519 3.519 3.642 -0.123 RESID 393 (V): C 174.066 174.066 178.302 -4.236 RESID 393 (V): CA 66.113 66.113 65.540 0.573 RESID 393 (V): CB 31.613 31.613 31.000 0.613 RESID 393 (V): H 8.479 8.479 7.731 0.748 RESID 394 (T): N 120.638 120.638 117.117 3.521 RESID 394 (T): HA 3.698 3.698 3.895 -0.197 RESID 394 (T): C 175.868 175.868 177.169 -1.301 RESID 394 (T): CA 67.307 67.307 67.169 0.138 RESID 394 (T): CB 67.335 67.335 68.728 -1.393 RESID 394 (T): H 8.414 8.414 8.283 0.131 RESID 395 (L): N 119.786 119.786 121.040 -1.254 RESID 395 (L): HA 4.008 4.008 4.059 -0.051 RESID 395 (L): C 178.210 178.210 178.141 0.069 RESID 395 (L): CA 57.298 57.298 57.480 -0.182 RESID 395 (L): CB 41.349 41.349 41.932 -0.583 RESID 395 (L): H 8.356 8.356 8.239 0.117 RESID 396 (C): N 114.171 114.171 116.940 -2.769 RESID 396 (C): HA 4.185 4.185 4.163 0.022 RESID 396 (C): C 175.397 175.397 177.132 -1.735 RESID 396 (C): CA 62.032 62.032 63.119 -1.087 RESID 396 (C): CB 26.660 26.660 27.976 -1.316 RESID 396 (C): H 7.907 7.907 7.862 0.045 RESID 397 (R): N 117.060 117.060 119.616 -2.556 RESID 397 (R): HA 4.327 4.327 4.144 0.183 RESID 397 (R): C 176.077 176.077 177.741 -1.664 RESID 397 (R): CA 55.841 55.841 58.008 -2.167 RESID 397 (R): CB 29.749 29.749 29.439 0.310 RESID 397 (R): H 7.851 7.851 8.471 -0.620 RESID 398 (L): N 118.975 118.975 120.420 -1.445 RESID 398 (L): HA 4.332 4.332 4.103 0.229 RESID 398 (L): C 175.424 175.424 177.075 -1.651 RESID 398 (L): CA 54.871 54.871 56.960 -2.089 RESID 398 (L): CB 42.004 42.004 42.386 -0.382 RESID 398 (L): H 7.745 7.745 7.605 0.140 N HA C CA CB H RESID 359 (A): 1.793 -0.418 1.258 0.615 -2.271 0.126 RESID 360 (E): -1.759 -0.484 0.875 1.030 -2.472 -0.184 RESID 361 (E): -1.642 -0.368 0.845 0.353 -2.810 -0.320 RESID 362 (E): 0.212 -0.782 0.732 0.858 -3.110 -0.695 RESID 363 (L): 3.659 -0.546 1.381 2.444 -1.844 -0.228 RESID 364 (V): -0.562 -0.313 -0.160 -0.049 -1.922 -0.286 RESID 365 (E): -0.687 -0.319 0.444 -0.316 -1.575 -0.460 RESID 366 (A): -3.225 -0.207 1.473 1.202 -3.860 -0.230 RESID 367 (D): -0.790 -0.166 0.456 -0.545 -1.829 -0.120 RESID 368 (E): -1.504 -0.095 0.925 -0.342 -3.674 0.214 RESID 369 (A): -0.122 -0.413 0.181 0.872 -0.737 -0.230 RESID 370 (G): -0.685 ----- -1.002 0.741 ----- 0.318 RESID 371 (S): -1.261 0.258 1.934 -1.145 1.001 -0.123 RESID 372 (V): 5.178 -0.083 -2.045 -0.638 -0.817 0.506 RESID 373 (Y): -3.148 0.175 -1.755 -1.938 -0.197 -0.558 RESID 374 (A): 0.264 0.010 -0.792 -0.070 0.217 -0.605 RESID 375 (G): 0.486 ----- -1.312 -0.876 ----- 0.568 RESID 376 (I): -1.130 0.205 -1.204 0.140 -0.191 0.539 RESID 377 (L): -0.786 0.153 -1.524 -1.050 -0.144 0.738 RESID 378 (S): -1.587 0.137 -1.343 -1.195 -0.258 -0.072 RESID 379 (Y): -3.705 0.048 -1.166 -1.532 -0.736 0.201 RESID 380 (G): -0.623 ----- -2.193 0.056 ----- 0.638 RESID 381 (V): -1.446 -0.069 -1.195 -0.633 -0.420 -0.281 RESID 382 (G): -1.429 ----- -2.445 -0.537 ----- 0.399 RESID 383 (F): -2.255 -0.000 -1.224 1.354 -0.464 0.574 RESID 384 (F): -2.642 0.059 -1.383 -0.934 -0.395 0.263 RESID 385 (L): -2.081 -0.073 -1.807 -1.048 -0.798 0.227 RESID 386 (F): -1.342 -0.126 -2.137 -1.089 -0.980 0.099 RESID 387 (I): -2.347 -0.344 -2.115 -0.304 -0.836 -0.339 RESID 388 (L): -1.364 -0.182 -1.717 -0.884 -0.886 -0.239 RESID 389 (V): -0.019 -0.246 -1.285 0.316 -0.782 0.343 RESID 390 (V): -2.151 -0.337 0.998 -0.082 -0.668 0.002 RESID 391 (A): 2.152 -0.141 -1.715 -0.335 -0.711 0.286 RESID 392 (A): -1.457 -0.017 -0.732 0.140 -0.257 0.841 RESID 393 (V): -2.152 -0.123 -4.236 0.573 0.613 0.748 RESID 394 (T): 3.521 -0.197 -1.301 0.138 -1.393 0.131 RESID 395 (L): -1.254 -0.051 0.069 -0.182 -0.583 0.117 RESID 396 (C): -2.769 0.022 -1.735 -1.087 -1.316 0.045 RESID 397 (R): -2.556 0.183 -1.664 -2.167 0.310 -0.620 RESID 398 (L): -1.445 0.229 -1.651 -2.089 -0.382 0.140 DATA CS_STAT_INFO N RMS: 2.062 ppm Count: 40 Average Difference: 0.867 +/- 1.895 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 45 Average Difference: 0.076 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 1.528 ppm Count: 41 Average Difference: 0.775 +/- 1.333 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 41 Average Difference: 0.250 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.514 ppm Count: 37 Average Difference: 1.042 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 40 Average Difference: -0.062 +/- 0.406 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 5.060 -0.563 RESID 358 (P): C 175.369 175.369 175.625 -0.256 RESID 358 (P): CA 62.556 62.556 62.850 -0.294 RESID 358 (P): CB 31.352 31.352 33.709 -2.357 RESID 359 (A): N 123.676 123.676 123.700 -0.024 RESID 359 (A): HA 4.247 4.247 4.401 -0.154 RESID 359 (A): C 177.476 177.476 176.494 0.982 RESID 359 (A): CA 52.308 52.308 51.684 0.624 RESID 359 (A): CB 18.465 18.465 20.829 -2.364 RESID 359 (A): H 8.342 8.342 8.137 0.205 RESID 360 (E): N 119.142 119.142 121.634 -2.492 RESID 360 (E): HA 4.150 4.150 4.438 -0.288 RESID 360 (E): C 176.229 176.229 175.635 0.594 RESID 360 (E): CA 56.903 56.903 56.633 0.270 RESID 360 (E): CB 28.168 28.168 30.529 -2.361 RESID 360 (E): H 8.401 8.401 8.389 0.012 RESID 361 (E): N 119.676 119.676 121.278 -1.602 RESID 361 (E): HA 4.181 4.181 4.499 -0.318 RESID 361 (E): C 175.868 175.868 174.921 0.947 RESID 361 (E): CA 56.465 56.465 56.067 0.398 RESID 361 (E): CB 28.033 28.033 31.453 -3.420 RESID 361 (E): H 8.303 8.303 8.440 -0.137 RESID 362 (E): N 120.421 120.421 123.753 -3.332 RESID 362 (E): HA 4.201 4.201 4.668 -0.467 RESID 362 (E): C 175.757 175.757 175.351 0.406 RESID 362 (E): CA 56.222 56.222 56.566 -0.345 RESID 362 (E): CB 28.458 28.458 30.339 -1.881 RESID 362 (E): H 8.058 8.058 8.659 -0.601 RESID 363 (L): N 122.513 122.513 122.310 0.203 RESID 363 (L): HA 4.234 4.234 4.825 -0.591 RESID 363 (L): C 176.450 176.450 174.828 1.622 RESID 363 (L): CA 56.201 56.201 54.410 1.791 RESID 363 (L): CB 41.301 41.301 43.070 -1.769 RESID 363 (L): H 8.013 8.013 8.259 -0.246 RESID 364 (V): N 119.958 119.958 121.243 -1.285 RESID 364 (V): HA 4.075 4.075 4.554 -0.479 RESID 364 (V): C 175.503 175.503 174.534 0.969 RESID 364 (V): CA 61.769 61.769 62.337 -0.568 RESID 364 (V): CB 32.058 32.058 33.821 -1.763 RESID 364 (V): H 7.888 7.888 8.343 -0.455 RESID 365 (E): N 123.770 123.770 123.545 0.225 RESID 365 (E): HA 4.221 4.221 4.477 -0.256 RESID 365 (E): C 175.586 175.586 174.820 0.766 RESID 365 (E): CA 55.814 55.814 55.991 -0.177 RESID 365 (E): CB 28.917 28.917 30.463 -1.546 RESID 365 (E): H 8.243 8.243 8.364 -0.121 RESID 366 (A): N 124.860 124.860 123.961 0.899 RESID 366 (A): HA 4.251 4.251 4.299 -0.048 RESID 366 (A): C 176.891 176.891 177.094 -0.203 RESID 366 (A): CA 52.288 52.288 52.778 -0.490 RESID 366 (A): CB 17.273 17.273 19.140 -1.867 RESID 366 (A): H 8.172 8.172 8.539 -0.367 RESID 367 (D): N 119.351 119.351 118.435 0.916 RESID 367 (D): HA 4.541 4.541 4.732 -0.191 RESID 367 (D): C 175.854 175.854 174.775 1.079 RESID 367 (D): CA 54.038 54.038 53.744 0.294 RESID 367 (D): CB 38.722 38.722 41.541 -2.819 RESID 367 (D): H 8.227 8.227 8.069 0.158 RESID 368 (E): N 120.898 120.898 121.797 -0.899 RESID 368 (E): HA 4.221 4.221 4.328 -0.107 RESID 368 (E): C 175.871 175.871 175.379 0.492 RESID 368 (E): CA 56.153 56.153 56.168 -0.015 RESID 368 (E): CB 28.058 28.058 31.502 -3.444 RESID 368 (E): H 8.240 8.240 8.191 0.049 RESID 369 (A): N 124.052 124.052 124.193 -0.141 RESID 369 (A): HA 4.200 4.200 4.605 -0.405 RESID 369 (A): C 177.710 177.710 177.603 0.107 RESID 369 (A): CA 53.025 53.025 52.223 0.802 RESID 369 (A): CB 18.297 18.297 19.077 -0.780 RESID 369 (A): H 8.211 8.211 8.364 -0.153 RESID 370 (G): N 106.939 106.939 107.613 -0.674 RESID 370 (G): C 173.797 173.797 174.668 -0.871 RESID 370 (G): CA 44.925 44.925 44.096 0.829 RESID 370 (G): H 8.260 8.260 7.805 0.455 RESID 371 (S): N 115.674 115.674 117.845 -2.171 RESID 371 (S): HA 4.410 4.410 4.142 0.268 RESID 371 (S): C 175.503 175.503 173.910 1.593 RESID 371 (S): CA 58.354 58.354 59.153 -0.799 RESID 371 (S): CB 63.073 63.073 62.505 0.568 RESID 371 (S): H 8.031 8.031 8.089 -0.058 RESID 372 (V): N 122.743 122.743 118.265 4.478 RESID 372 (V): HA 3.888 3.888 3.936 -0.048 RESID 372 (V): C 175.837 175.837 178.061 -2.224 RESID 372 (V): CA 63.667 63.667 64.708 -1.041 RESID 372 (V): CB 31.136 31.136 31.929 -0.793 RESID 372 (V): H 8.395 8.395 7.957 0.438 RESID 373 (Y): N 118.772 118.772 121.568 -2.796 RESID 373 (Y): HA 4.360 4.360 4.279 0.081 RESID 373 (Y): C 175.419 175.419 177.213 -1.794 RESID 373 (Y): CA 58.684 58.684 60.183 -1.499 RESID 373 (Y): CB 37.783 37.783 37.665 0.118 RESID 373 (Y): H 7.873 7.873 8.424 -0.551 RESID 374 (A): N 121.455 121.455 121.215 0.240 RESID 374 (A): HA 4.033 4.033 4.155 -0.122 RESID 374 (A): C 178.546 178.546 179.441 -0.895 RESID 374 (A): CA 53.955 53.955 54.358 -0.404 RESID 374 (A): CB 18.175 18.175 17.695 0.480 RESID 374 (A): H 7.783 7.783 8.482 -0.699 RESID 375 (G): N 106.616 106.616 106.131 0.485 RESID 375 (G): C 174.516 174.516 175.874 -1.358 RESID 375 (G): CA 45.756 45.756 46.682 -0.926 RESID 375 (G): H 8.163 8.163 7.603 0.560 RESID 376 (I): N 119.238 119.238 120.702 -1.464 RESID 376 (I): HA 4.056 4.056 3.877 0.179 RESID 376 (I): C 176.004 176.004 177.160 -1.156 RESID 376 (I): CA 62.911 62.911 62.781 0.130 RESID 376 (I): CB 37.656 37.656 37.870 -0.214 RESID 376 (I): H 7.982 7.982 7.407 0.575 RESID 377 (L): N 119.788 119.788 120.655 -0.867 RESID 377 (L): HA 4.084 4.084 3.930 0.154 RESID 377 (L): C 177.108 177.108 178.693 -1.585 RESID 377 (L): CA 56.865 56.865 57.960 -1.095 RESID 377 (L): CB 41.424 41.424 41.577 -0.152 RESID 377 (L): H 7.983 7.983 7.244 0.739 RESID 378 (S): N 113.794 113.794 115.481 -1.687 RESID 378 (S): HA 4.142 4.142 4.016 0.126 RESID 378 (S): C 174.985 174.985 176.338 -1.353 RESID 378 (S): CA 60.562 60.562 61.939 -1.377 RESID 378 (S): CB 62.572 62.572 62.801 -0.229 RESID 378 (S): H 7.838 7.838 7.907 -0.069 RESID 379 (Y): N 119.434 119.434 123.149 -3.715 RESID 379 (Y): HA 4.298 4.298 4.257 0.041 RESID 379 (Y): C 176.968 176.968 178.127 -1.159 RESID 379 (Y): CA 59.807 59.807 61.342 -1.535 RESID 379 (Y): CB 37.722 37.722 38.437 -0.715 RESID 379 (Y): H 7.798 7.798 7.592 0.206 RESID 380 (G): N 106.495 106.495 107.051 -0.556 RESID 380 (G): C 174.065 174.065 176.426 -2.361 RESID 380 (G): CA 47.252 47.252 47.154 0.098 RESID 380 (G): H 8.423 8.423 7.783 0.640 RESID 381 (V): N 120.614 120.614 121.972 -1.358 RESID 381 (V): HA 3.760 3.760 3.850 -0.090 RESID 381 (V): C 177.040 177.040 178.351 -1.311 RESID 381 (V): CA 66.109 66.109 65.792 0.317 RESID 381 (V): CB 30.894 30.894 30.840 0.054 RESID 381 (V): H 8.408 8.408 8.768 -0.360 RESID 382 (G): N 106.490 106.490 108.298 -1.808 RESID 382 (G): C 173.547 173.547 176.138 -2.591 RESID 382 (G): CA 46.933 46.933 47.479 -0.546 RESID 382 (G): H 8.394 8.394 8.064 0.330 RESID 383 (F): N 120.502 120.502 122.758 -2.256 RESID 383 (F): HA 4.282 4.282 4.289 -0.007 RESID 383 (F): C 175.861 175.861 177.069 -1.208 RESID 383 (F): CA 60.779 60.779 59.364 1.415 RESID 383 (F): CB 38.669 38.669 39.131 -0.462 RESID 383 (F): H 8.500 8.500 7.926 0.574 RESID 384 (F): N 118.012 118.012 120.713 -2.701 RESID 384 (F): HA 4.068 4.068 4.007 0.061 RESID 384 (F): C 175.991 175.991 177.373 -1.382 RESID 384 (F): CA 60.974 60.974 61.878 -0.904 RESID 384 (F): CB 38.513 38.513 38.924 -0.411 RESID 384 (F): H 8.211 8.211 7.958 0.253 RESID 385 (L): N 117.459 117.459 119.435 -1.976 RESID 385 (L): HA 3.841 3.841 3.913 -0.072 RESID 385 (L): C 177.069 177.069 178.912 -1.843 RESID 385 (L): CA 57.403 57.403 58.371 -0.968 RESID 385 (L): CB 40.946 40.946 41.666 -0.720 RESID 385 (L): H 8.428 8.428 8.199 0.229 RESID 386 (F): N 118.179 118.179 119.547 -1.368 RESID 386 (F): HA 3.986 3.986 4.118 -0.132 RESID 386 (F): C 175.574 175.574 177.722 -2.148 RESID 386 (F): CA 60.974 60.974 62.081 -1.107 RESID 386 (F): CB 38.339 38.339 39.350 -1.011 RESID 386 (F): H 8.149 8.149 8.033 0.116 RESID 387 (I): N 117.287 117.287 119.614 -2.327 RESID 387 (I): HA 3.246 3.246 3.591 -0.345 RESID 387 (I): C 175.905 175.905 178.023 -2.118 RESID 387 (I): CA 63.373 63.373 63.665 -0.292 RESID 387 (I): CB 35.754 35.754 36.581 -0.827 RESID 387 (I): H 7.951 7.951 8.296 -0.345 RESID 388 (L): N 119.643 119.643 121.146 -1.503 RESID 388 (L): HA 3.765 3.765 3.940 -0.175 RESID 388 (L): C 177.687 177.687 179.318 -1.631 RESID 388 (L): CA 57.785 57.785 58.682 -0.897 RESID 388 (L): CB 40.930 40.930 41.863 -0.933 RESID 388 (L): H 7.875 7.875 8.107 -0.232 RESID 389 (V): N 117.991 117.991 118.151 -0.160 RESID 389 (V): HA 3.421 3.421 3.653 -0.232 RESID 389 (V): C 176.896 176.896 177.926 -1.030 RESID 389 (V): CA 66.705 66.705 66.820 -0.116 RESID 389 (V): CB 30.482 30.482 31.549 -1.067 RESID 389 (V): H 8.040 8.040 7.658 0.382 RESID 390 (V): N 118.708 118.708 120.441 -1.733 RESID 390 (V): HA 3.265 3.265 3.571 -0.306 RESID 390 (V): C 178.707 178.707 177.610 1.097 RESID 390 (V): CA 66.509 66.509 66.636 -0.127 RESID 390 (V): CB 30.439 30.439 31.204 -0.766 RESID 390 (V): H 8.091 8.091 7.985 0.106 RESID 391 (A): N 123.870 123.870 121.685 2.185 RESID 391 (A): HA 3.806 3.806 3.964 -0.158 RESID 391 (A): C 177.586 177.586 179.305 -1.719 RESID 391 (A): CA 55.067 55.067 55.348 -0.281 RESID 391 (A): CB 17.264 17.264 18.001 -0.737 RESID 391 (A): H 8.801 8.801 8.509 0.292 RESID 392 (A): N 119.704 119.704 121.221 -1.517 RESID 392 (A): HA 3.922 3.922 3.951 -0.029 RESID 392 (A): C 178.808 178.808 179.515 -0.707 RESID 392 (A): CA 55.169 55.169 55.004 0.165 RESID 392 (A): CB 18.021 18.021 18.220 -0.199 RESID 392 (A): H 8.491 8.491 7.651 0.840 RESID 393 (V): N 116.061 116.061 118.118 -2.057 RESID 393 (V): HA 3.519 3.519 3.565 -0.046 RESID 393 (V): C 174.066 174.066 178.371 -4.305 RESID 393 (V): CA 66.113 66.113 67.163 -1.050 RESID 393 (V): CB 31.613 31.613 31.285 0.328 RESID 393 (V): H 8.479 8.479 7.811 0.668 RESID 394 (T): N 120.638 120.638 116.938 3.700 RESID 394 (T): HA 3.698 3.698 3.937 -0.239 RESID 394 (T): C 175.868 175.868 176.955 -1.087 RESID 394 (T): CA 67.307 67.307 67.100 0.207 RESID 394 (T): CB 67.335 67.335 68.745 -1.410 RESID 394 (T): H 8.414 8.414 8.298 0.116 RESID 395 (L): N 119.786 119.786 121.256 -1.470 RESID 395 (L): HA 4.008 4.008 4.061 -0.053 RESID 395 (L): C 178.210 178.210 178.397 -0.187 RESID 395 (L): CA 57.298 57.298 57.786 -0.488 RESID 395 (L): CB 41.349 41.349 41.814 -0.465 RESID 395 (L): H 8.356 8.356 8.214 0.142 RESID 396 (C): N 114.171 114.171 117.727 -3.556 RESID 396 (C): HA 4.185 4.185 4.080 0.105 RESID 396 (C): C 175.397 175.397 177.455 -2.058 RESID 396 (C): CA 62.032 62.032 63.343 -1.311 RESID 396 (C): CB 26.660 26.660 27.603 -0.943 RESID 396 (C): H 7.907 7.907 8.216 -0.309 RESID 397 (R): N 117.060 117.060 119.287 -2.227 RESID 397 (R): HA 4.327 4.327 4.117 0.210 RESID 397 (R): C 176.077 176.077 177.662 -1.585 RESID 397 (R): CA 55.841 55.841 57.968 -2.127 RESID 397 (R): CB 29.749 29.749 29.510 0.239 RESID 397 (R): H 7.851 7.851 8.427 -0.576 RESID 398 (L): N 118.975 118.975 120.899 -1.924 RESID 398 (L): HA 4.332 4.332 4.100 0.232 RESID 398 (L): C 175.424 175.424 177.512 -2.088 RESID 398 (L): CA 54.871 54.871 57.255 -2.384 RESID 398 (L): CB 42.004 42.004 42.164 -0.160 RESID 398 (L): H 7.745 7.745 7.603 0.142 N HA C CA CB H RESID 359 (A): -0.024 -0.154 0.982 0.624 -2.364 0.205 RESID 360 (E): -2.492 -0.288 0.594 0.270 -2.361 0.012 RESID 361 (E): -1.602 -0.318 0.947 0.398 -3.420 -0.137 RESID 362 (E): -3.332 -0.467 0.406 -0.345 -1.881 -0.601 RESID 363 (L): 0.203 -0.591 1.622 1.791 -1.769 -0.246 RESID 364 (V): -1.285 -0.479 0.969 -0.568 -1.763 -0.455 RESID 365 (E): 0.225 -0.256 0.766 -0.177 -1.546 -0.121 RESID 366 (A): 0.899 -0.048 -0.203 -0.490 -1.867 -0.367 RESID 367 (D): 0.916 -0.191 1.079 0.294 -2.819 0.158 RESID 368 (E): -0.899 -0.107 0.492 -0.015 -3.444 0.049 RESID 369 (A): -0.141 -0.405 0.107 0.802 -0.780 -0.153 RESID 370 (G): -0.674 ----- -0.871 0.829 ----- 0.455 RESID 371 (S): -2.171 0.268 1.593 -0.799 0.568 -0.058 RESID 372 (V): 4.478 -0.048 -2.224 -1.041 -0.793 0.438 RESID 373 (Y): -2.796 0.081 -1.794 -1.499 0.118 -0.551 RESID 374 (A): 0.240 -0.122 -0.895 -0.404 0.480 -0.699 RESID 375 (G): 0.485 ----- -1.358 -0.926 ----- 0.560 RESID 376 (I): -1.464 0.179 -1.156 0.130 -0.214 0.575 RESID 377 (L): -0.867 0.154 -1.585 -1.095 -0.152 0.739 RESID 378 (S): -1.687 0.126 -1.353 -1.377 -0.229 -0.069 RESID 379 (Y): -3.715 0.041 -1.159 -1.535 -0.715 0.206 RESID 380 (G): -0.556 ----- -2.361 0.098 ----- 0.640 RESID 381 (V): -1.358 -0.090 -1.311 0.317 0.054 -0.360 RESID 382 (G): -1.808 ----- -2.591 -0.546 ----- 0.330 RESID 383 (F): -2.256 -0.007 -1.208 1.415 -0.462 0.574 RESID 384 (F): -2.701 0.061 -1.382 -0.904 -0.411 0.253 RESID 385 (L): -1.976 -0.072 -1.843 -0.968 -0.720 0.229 RESID 386 (F): -1.368 -0.132 -2.148 -1.107 -1.011 0.116 RESID 387 (I): -2.327 -0.345 -2.118 -0.292 -0.827 -0.345 RESID 388 (L): -1.503 -0.175 -1.631 -0.897 -0.933 -0.232 RESID 389 (V): -0.160 -0.232 -1.030 -0.116 -1.067 0.382 RESID 390 (V): -1.733 -0.306 1.097 -0.127 -0.766 0.106 RESID 391 (A): 2.185 -0.158 -1.719 -0.281 -0.737 0.292 RESID 392 (A): -1.517 -0.029 -0.707 0.165 -0.199 0.840 RESID 393 (V): -2.057 -0.046 -4.305 -1.050 0.328 0.668 RESID 394 (T): 3.700 -0.239 -1.087 0.207 -1.410 0.116 RESID 395 (L): -1.470 -0.053 -0.187 -0.488 -0.465 0.142 RESID 396 (C): -3.556 0.105 -2.058 -1.311 -0.943 -0.309 RESID 397 (R): -2.227 0.210 -1.585 -2.127 0.239 -0.576 RESID 398 (L): -1.924 0.232 -2.088 -2.384 -0.160 0.142 DATA CS_STAT_INFO N RMS: 1.998 ppm Count: 40 Average Difference: 1.008 +/- 1.747 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 45 Average Difference: 0.072 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 1.548 ppm Count: 41 Average Difference: 0.819 +/- 1.331 ppm DATA CS_STAT_INFO CA RMS: 0.940 ppm Count: 41 Average Difference: 0.386 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 1.427 ppm Count: 37 Average Difference: 0.995 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 40 Average Difference: -0.074 +/- 0.401 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 4.580 -0.083 RESID 358 (P): C 175.369 175.369 176.022 -0.653 RESID 358 (P): CA 62.556 62.556 62.967 -0.411 RESID 358 (P): CB 31.352 31.352 31.964 -0.612 RESID 359 (A): N 123.676 123.676 126.639 -2.963 RESID 359 (A): HA 4.247 4.247 4.658 -0.411 RESID 359 (A): C 177.476 177.476 176.216 1.260 RESID 359 (A): CA 52.308 52.308 51.613 0.695 RESID 359 (A): CB 18.465 18.465 20.771 -2.306 RESID 359 (A): H 8.342 8.342 8.192 0.150 RESID 360 (E): N 119.142 119.142 121.117 -1.975 RESID 360 (E): HA 4.150 4.150 4.556 -0.406 RESID 360 (E): C 176.229 176.229 175.242 0.987 RESID 360 (E): CA 56.903 56.903 56.099 0.804 RESID 360 (E): CB 28.168 28.168 30.507 -2.339 RESID 360 (E): H 8.401 8.401 8.545 -0.144 RESID 361 (E): N 119.676 119.676 122.816 -3.140 RESID 361 (E): HA 4.181 4.181 4.608 -0.427 RESID 361 (E): C 175.868 175.868 175.333 0.535 RESID 361 (E): CA 56.465 56.465 56.431 0.034 RESID 361 (E): CB 28.033 28.033 31.046 -3.013 RESID 361 (E): H 8.303 8.303 8.565 -0.262 RESID 362 (E): N 120.421 120.421 121.687 -1.266 RESID 362 (E): HA 4.201 4.201 4.593 -0.392 RESID 362 (E): C 175.757 175.757 175.065 0.692 RESID 362 (E): CA 56.222 56.222 55.956 0.266 RESID 362 (E): CB 28.458 28.458 31.387 -2.929 RESID 362 (E): H 8.058 8.058 8.656 -0.598 RESID 363 (L): N 122.513 122.513 124.289 -1.776 RESID 363 (L): HA 4.234 4.234 4.843 -0.609 RESID 363 (L): C 176.450 176.450 175.665 0.785 RESID 363 (L): CA 56.201 56.201 54.677 1.524 RESID 363 (L): CB 41.301 41.301 42.721 -1.420 RESID 363 (L): H 8.013 8.013 8.537 -0.524 RESID 364 (V): N 119.958 119.958 123.336 -3.378 RESID 364 (V): HA 4.075 4.075 4.329 -0.254 RESID 364 (V): C 175.503 175.503 174.730 0.773 RESID 364 (V): CA 61.769 61.769 61.129 0.640 RESID 364 (V): CB 32.058 32.058 34.800 -2.742 RESID 364 (V): H 7.888 7.888 8.253 -0.365 RESID 365 (E): N 123.770 123.770 125.566 -1.796 RESID 365 (E): HA 4.221 4.221 4.853 -0.632 RESID 365 (E): C 175.586 175.586 174.984 0.602 RESID 365 (E): CA 55.814 55.814 56.085 -0.271 RESID 365 (E): CB 28.917 28.917 30.077 -1.160 RESID 365 (E): H 8.243 8.243 8.687 -0.444 RESID 366 (A): N 124.860 124.860 127.191 -2.331 RESID 366 (A): HA 4.251 4.251 4.306 -0.055 RESID 366 (A): C 176.891 176.891 175.390 1.501 RESID 366 (A): CA 52.288 52.288 51.660 0.628 RESID 366 (A): CB 17.273 17.273 20.314 -3.041 RESID 366 (A): H 8.172 8.172 8.417 -0.245 RESID 367 (D): N 119.351 119.351 121.020 -1.669 RESID 367 (D): HA 4.541 4.541 4.870 -0.329 RESID 367 (D): C 175.854 175.854 175.340 0.514 RESID 367 (D): CA 54.038 54.038 54.192 -0.154 RESID 367 (D): CB 38.722 38.722 40.691 -1.969 RESID 367 (D): H 8.227 8.227 8.339 -0.112 RESID 368 (E): N 120.898 120.898 122.234 -1.336 RESID 368 (E): HA 4.221 4.221 4.571 -0.350 RESID 368 (E): C 175.871 175.871 174.566 1.305 RESID 368 (E): CA 56.153 56.153 55.614 0.539 RESID 368 (E): CB 28.058 28.058 32.974 -4.916 RESID 368 (E): H 8.240 8.240 8.358 -0.118 RESID 369 (A): N 124.052 124.052 121.489 2.563 RESID 369 (A): HA 4.200 4.200 4.856 -0.656 RESID 369 (A): C 177.710 177.710 177.624 0.086 RESID 369 (A): CA 53.025 53.025 51.279 1.746 RESID 369 (A): CB 18.297 18.297 20.594 -2.297 RESID 369 (A): H 8.211 8.211 8.309 -0.098 RESID 370 (G): N 106.939 106.939 111.852 -4.913 RESID 370 (G): C 173.797 173.797 175.448 -1.651 RESID 370 (G): CA 44.925 44.925 45.513 -0.588 RESID 370 (G): H 8.260 8.260 8.502 -0.242 RESID 371 (S): N 115.674 115.674 117.625 -1.951 RESID 371 (S): HA 4.410 4.410 4.811 -0.401 RESID 371 (S): C 175.503 175.503 175.193 0.310 RESID 371 (S): CA 58.354 58.354 58.706 -0.352 RESID 371 (S): CB 63.073 63.073 64.053 -0.980 RESID 371 (S): H 8.031 8.031 8.584 -0.553 RESID 372 (V): N 122.743 122.743 120.075 2.668 RESID 372 (V): HA 3.888 3.888 3.979 -0.091 RESID 372 (V): C 175.837 175.837 177.934 -2.097 RESID 372 (V): CA 63.667 63.667 64.579 -0.912 RESID 372 (V): CB 31.136 31.136 32.022 -0.886 RESID 372 (V): H 8.395 8.395 7.597 0.798 RESID 373 (Y): N 118.772 118.772 120.997 -2.225 RESID 373 (Y): HA 4.360 4.360 4.222 0.138 RESID 373 (Y): C 175.419 175.419 177.181 -1.762 RESID 373 (Y): CA 58.684 58.684 60.416 -1.732 RESID 373 (Y): CB 37.783 37.783 38.135 -0.352 RESID 373 (Y): H 7.873 7.873 8.489 -0.616 RESID 374 (A): N 121.455 121.455 121.319 0.136 RESID 374 (A): HA 4.033 4.033 4.007 0.026 RESID 374 (A): C 178.546 178.546 179.511 -0.965 RESID 374 (A): CA 53.955 53.955 54.380 -0.425 RESID 374 (A): CB 18.175 18.175 17.884 0.291 RESID 374 (A): H 7.783 7.783 8.304 -0.521 RESID 375 (G): N 106.616 106.616 106.082 0.534 RESID 375 (G): C 174.516 174.516 175.954 -1.438 RESID 375 (G): CA 45.756 45.756 46.691 -0.935 RESID 375 (G): H 8.163 8.163 7.671 0.492 RESID 376 (I): N 119.238 119.238 120.754 -1.516 RESID 376 (I): HA 4.056 4.056 3.864 0.192 RESID 376 (I): C 176.004 176.004 177.092 -1.088 RESID 376 (I): CA 62.911 62.911 62.861 0.049 RESID 376 (I): CB 37.656 37.656 37.804 -0.149 RESID 376 (I): H 7.982 7.982 7.646 0.336 RESID 377 (L): N 119.788 119.788 120.727 -0.939 RESID 377 (L): HA 4.084 4.084 3.928 0.156 RESID 377 (L): C 177.108 177.108 178.694 -1.586 RESID 377 (L): CA 56.865 56.865 57.938 -1.073 RESID 377 (L): CB 41.424 41.424 41.590 -0.166 RESID 377 (L): H 7.983 7.983 7.368 0.615 RESID 378 (S): N 113.794 113.794 115.511 -1.717 RESID 378 (S): HA 4.142 4.142 4.017 0.125 RESID 378 (S): C 174.985 174.985 176.345 -1.360 RESID 378 (S): CA 60.562 60.562 61.956 -1.394 RESID 378 (S): CB 62.572 62.572 62.781 -0.209 RESID 378 (S): H 7.838 7.838 7.893 -0.055 RESID 379 (Y): N 119.434 119.434 123.144 -3.710 RESID 379 (Y): HA 4.298 4.298 4.259 0.039 RESID 379 (Y): C 176.968 176.968 178.139 -1.171 RESID 379 (Y): CA 59.807 59.807 61.397 -1.590 RESID 379 (Y): CB 37.722 37.722 38.447 -0.725 RESID 379 (Y): H 7.798 7.798 7.597 0.201 RESID 380 (G): N 106.495 106.495 107.130 -0.635 RESID 380 (G): C 174.065 174.065 176.262 -2.197 RESID 380 (G): CA 47.252 47.252 47.193 0.059 RESID 380 (G): H 8.423 8.423 7.779 0.644 RESID 381 (V): N 120.614 120.614 122.019 -1.405 RESID 381 (V): HA 3.760 3.760 3.837 -0.077 RESID 381 (V): C 177.040 177.040 178.230 -1.190 RESID 381 (V): CA 66.109 66.109 66.746 -0.637 RESID 381 (V): CB 30.894 30.894 31.313 -0.419 RESID 381 (V): H 8.408 8.408 8.695 -0.287 RESID 382 (G): N 106.490 106.490 107.894 -1.404 RESID 382 (G): C 173.547 173.547 176.003 -2.456 RESID 382 (G): CA 46.933 46.933 47.469 -0.536 RESID 382 (G): H 8.394 8.394 7.971 0.423 RESID 383 (F): N 120.502 120.502 122.753 -2.251 RESID 383 (F): HA 4.282 4.282 4.289 -0.007 RESID 383 (F): C 175.861 175.861 177.068 -1.207 RESID 383 (F): CA 60.779 60.779 59.351 1.428 RESID 383 (F): CB 38.669 38.669 39.130 -0.461 RESID 383 (F): H 8.500 8.500 7.926 0.574 RESID 384 (F): N 118.012 118.012 120.702 -2.690 RESID 384 (F): HA 4.068 4.068 4.005 0.063 RESID 384 (F): C 175.991 175.991 177.363 -1.372 RESID 384 (F): CA 60.974 60.974 61.882 -0.908 RESID 384 (F): CB 38.513 38.513 38.925 -0.412 RESID 384 (F): H 8.211 8.211 7.932 0.279 RESID 385 (L): N 117.459 117.459 119.455 -1.996 RESID 385 (L): HA 3.841 3.841 3.913 -0.072 RESID 385 (L): C 177.069 177.069 178.913 -1.844 RESID 385 (L): CA 57.403 57.403 58.380 -0.977 RESID 385 (L): CB 40.946 40.946 41.653 -0.707 RESID 385 (L): H 8.428 8.428 8.200 0.228 RESID 386 (F): N 118.179 118.179 119.529 -1.350 RESID 386 (F): HA 3.986 3.986 4.117 -0.131 RESID 386 (F): C 175.574 175.574 177.719 -2.145 RESID 386 (F): CA 60.974 60.974 62.091 -1.117 RESID 386 (F): CB 38.339 38.339 39.344 -1.005 RESID 386 (F): H 8.149 8.149 8.032 0.117 RESID 387 (I): N 117.287 117.287 119.641 -2.354 RESID 387 (I): HA 3.246 3.246 3.591 -0.345 RESID 387 (I): C 175.905 175.905 178.030 -2.125 RESID 387 (I): CA 63.373 63.373 63.679 -0.306 RESID 387 (I): CB 35.754 35.754 36.587 -0.832 RESID 387 (I): H 7.951 7.951 8.286 -0.335 RESID 388 (L): N 119.643 119.643 121.012 -1.369 RESID 388 (L): HA 3.765 3.765 3.943 -0.178 RESID 388 (L): C 177.687 177.687 179.401 -1.714 RESID 388 (L): CA 57.785 57.785 58.681 -0.896 RESID 388 (L): CB 40.930 40.930 41.824 -0.894 RESID 388 (L): H 7.875 7.875 8.149 -0.274 RESID 389 (V): N 117.991 117.991 118.057 -0.066 RESID 389 (V): HA 3.421 3.421 3.633 -0.212 RESID 389 (V): C 176.896 176.896 178.058 -1.162 RESID 389 (V): CA 66.705 66.705 66.577 0.128 RESID 389 (V): CB 30.482 30.482 31.419 -0.937 RESID 389 (V): H 8.040 8.040 7.679 0.361 RESID 390 (V): N 118.708 118.708 120.732 -2.024 RESID 390 (V): HA 3.265 3.265 3.529 -0.264 RESID 390 (V): C 178.707 178.707 177.362 1.345 RESID 390 (V): CA 66.509 66.509 67.072 -0.563 RESID 390 (V): CB 30.439 30.439 31.636 -1.196 RESID 390 (V): H 8.091 8.091 8.069 0.022 RESID 391 (A): N 123.870 123.870 121.171 2.699 RESID 391 (A): HA 3.806 3.806 3.944 -0.138 RESID 391 (A): C 177.586 177.586 179.272 -1.686 RESID 391 (A): CA 55.067 55.067 55.297 -0.230 RESID 391 (A): CB 17.264 17.264 17.849 -0.585 RESID 391 (A): H 8.801 8.801 8.417 0.384 RESID 392 (A): N 119.704 119.704 121.249 -1.545 RESID 392 (A): HA 3.922 3.922 3.930 -0.008 RESID 392 (A): C 178.808 178.808 179.536 -0.728 RESID 392 (A): CA 55.169 55.169 55.046 0.123 RESID 392 (A): CB 18.021 18.021 18.157 -0.136 RESID 392 (A): H 8.491 8.491 7.643 0.848 RESID 393 (V): N 116.061 116.061 118.410 -2.349 RESID 393 (V): HA 3.519 3.519 3.565 -0.046 RESID 393 (V): C 174.066 174.066 178.381 -4.315 RESID 393 (V): CA 66.113 66.113 67.144 -1.031 RESID 393 (V): CB 31.613 31.613 31.245 0.368 RESID 393 (V): H 8.479 8.479 7.846 0.633 RESID 394 (T): N 120.638 120.638 116.648 3.990 RESID 394 (T): HA 3.698 3.698 3.958 -0.260 RESID 394 (T): C 175.868 175.868 176.904 -1.036 RESID 394 (T): CA 67.307 67.307 66.739 0.568 RESID 394 (T): CB 67.335 67.335 68.486 -1.151 RESID 394 (T): H 8.414 8.414 8.181 0.233 RESID 395 (L): N 119.786 119.786 121.306 -1.520 RESID 395 (L): HA 4.008 4.008 4.061 -0.053 RESID 395 (L): C 178.210 178.210 178.511 -0.301 RESID 395 (L): CA 57.298 57.298 58.003 -0.705 RESID 395 (L): CB 41.349 41.349 41.699 -0.350 RESID 395 (L): H 8.356 8.356 8.448 -0.092 RESID 396 (C): N 114.171 114.171 118.775 -4.604 RESID 396 (C): HA 4.185 4.185 4.099 0.086 RESID 396 (C): C 175.397 175.397 177.293 -1.896 RESID 396 (C): CA 62.032 62.032 62.817 -0.785 RESID 396 (C): CB 26.660 26.660 26.520 0.140 RESID 396 (C): H 7.907 7.907 8.506 -0.599 RESID 397 (R): N 117.060 117.060 119.052 -1.992 RESID 397 (R): HA 4.327 4.327 4.195 0.132 RESID 397 (R): C 176.077 176.077 177.220 -1.143 RESID 397 (R): CA 55.841 55.841 57.861 -2.020 RESID 397 (R): CB 29.749 29.749 29.729 0.020 RESID 397 (R): H 7.851 7.851 8.122 -0.271 RESID 398 (L): N 118.975 118.975 119.393 -0.418 RESID 398 (L): HA 4.332 4.332 4.326 0.006 RESID 398 (L): C 175.424 175.424 177.446 -2.022 RESID 398 (L): CA 54.871 54.871 55.924 -1.053 RESID 398 (L): CB 42.004 42.004 42.184 -0.180 RESID 398 (L): H 7.745 7.745 7.051 0.694 N HA C CA CB H RESID 359 (A): -2.963 -0.411 1.260 0.695 -2.306 0.150 RESID 360 (E): -1.975 -0.406 0.987 0.804 -2.339 -0.144 RESID 361 (E): -3.140 -0.427 0.535 0.034 -3.013 -0.262 RESID 362 (E): -1.266 -0.392 0.692 0.266 -2.929 -0.598 RESID 363 (L): -1.776 -0.609 0.785 1.524 -1.420 -0.524 RESID 364 (V): -3.378 -0.254 0.773 0.640 -2.742 -0.365 RESID 365 (E): -1.796 -0.632 0.602 -0.271 -1.160 -0.444 RESID 366 (A): -2.331 -0.055 1.501 0.628 -3.041 -0.245 RESID 367 (D): -1.669 -0.329 0.514 -0.154 -1.969 -0.112 RESID 368 (E): -1.336 -0.350 1.305 0.539 -4.916 -0.118 RESID 369 (A): 2.563 -0.656 0.086 1.746 -2.297 -0.098 RESID 370 (G): -4.913 ----- -1.651 -0.588 ----- -0.242 RESID 371 (S): -1.951 -0.401 0.310 -0.352 -0.980 -0.553 RESID 372 (V): 2.668 -0.091 -2.097 -0.912 -0.886 0.798 RESID 373 (Y): -2.225 0.138 -1.762 -1.732 -0.352 -0.616 RESID 374 (A): 0.136 0.026 -0.965 -0.425 0.291 -0.521 RESID 375 (G): 0.534 ----- -1.438 -0.935 ----- 0.492 RESID 376 (I): -1.516 0.192 -1.088 0.049 -0.149 0.336 RESID 377 (L): -0.939 0.156 -1.586 -1.073 -0.166 0.615 RESID 378 (S): -1.717 0.125 -1.360 -1.394 -0.209 -0.055 RESID 379 (Y): -3.710 0.039 -1.171 -1.590 -0.725 0.201 RESID 380 (G): -0.635 ----- -2.197 0.059 ----- 0.644 RESID 381 (V): -1.405 -0.077 -1.190 -0.637 -0.419 -0.287 RESID 382 (G): -1.404 ----- -2.456 -0.536 ----- 0.423 RESID 383 (F): -2.251 -0.007 -1.207 1.428 -0.461 0.574 RESID 384 (F): -2.690 0.063 -1.372 -0.908 -0.412 0.279 RESID 385 (L): -1.996 -0.072 -1.844 -0.977 -0.707 0.228 RESID 386 (F): -1.350 -0.131 -2.145 -1.117 -1.005 0.117 RESID 387 (I): -2.354 -0.345 -2.125 -0.306 -0.832 -0.335 RESID 388 (L): -1.369 -0.178 -1.714 -0.896 -0.894 -0.274 RESID 389 (V): -0.066 -0.212 -1.162 0.128 -0.937 0.361 RESID 390 (V): -2.024 -0.264 1.345 -0.563 -1.196 0.022 RESID 391 (A): 2.699 -0.138 -1.686 -0.230 -0.585 0.384 RESID 392 (A): -1.545 -0.008 -0.728 0.123 -0.136 0.848 RESID 393 (V): -2.349 -0.046 -4.315 -1.031 0.368 0.633 RESID 394 (T): 3.990 -0.260 -1.036 0.568 -1.151 0.233 RESID 395 (L): -1.520 -0.053 -0.301 -0.705 -0.350 -0.092 RESID 396 (C): -4.604 0.086 -1.896 -0.785 0.140 -0.599 RESID 397 (R): -1.992 0.132 -1.143 -2.020 0.020 -0.271 RESID 398 (L): -0.418 0.006 -2.022 -1.053 -0.180 0.694 DATA CS_STAT_INFO N RMS: 2.299 ppm Count: 40 Average Difference: 1.400 +/- 1.847 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 45 Average Difference: 0.099 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.532 ppm Count: 41 Average Difference: 0.820 +/- 1.310 ppm DATA CS_STAT_INFO CA RMS: 0.906 ppm Count: 41 Average Difference: 0.302 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 1.583 ppm Count: 37 Average Difference: 1.099 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 40 Average Difference: -0.032 +/- 0.432 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 4.601 -0.104 RESID 358 (P): C 175.369 175.369 176.115 -0.746 RESID 358 (P): CA 62.556 62.556 63.024 -0.468 RESID 358 (P): CB 31.352 31.352 31.423 -0.071 RESID 359 (A): N 123.676 123.676 127.001 -3.325 RESID 359 (A): HA 4.247 4.247 4.621 -0.374 RESID 359 (A): C 177.476 177.476 176.181 1.295 RESID 359 (A): CA 52.308 52.308 52.075 0.233 RESID 359 (A): CB 18.465 18.465 20.983 -2.518 RESID 359 (A): H 8.342 8.342 8.261 0.081 RESID 360 (E): N 119.142 119.142 122.084 -2.942 RESID 360 (E): HA 4.150 4.150 4.517 -0.367 RESID 360 (E): C 176.229 176.229 175.894 0.335 RESID 360 (E): CA 56.903 56.903 56.489 0.414 RESID 360 (E): CB 28.168 28.168 31.164 -2.996 RESID 360 (E): H 8.401 8.401 8.639 -0.238 RESID 361 (E): N 119.676 119.676 125.048 -5.372 RESID 361 (E): HA 4.181 4.181 4.461 -0.280 RESID 361 (E): C 175.868 175.868 175.675 0.193 RESID 361 (E): CA 56.465 56.465 56.078 0.387 RESID 361 (E): CB 28.033 28.033 30.265 -2.232 RESID 361 (E): H 8.303 8.303 8.648 -0.345 RESID 362 (E): N 120.421 120.421 125.968 -5.547 RESID 362 (E): HA 4.201 4.201 4.595 -0.394 RESID 362 (E): C 175.757 175.757 175.234 0.523 RESID 362 (E): CA 56.222 56.222 55.862 0.360 RESID 362 (E): CB 28.458 28.458 30.298 -1.840 RESID 362 (E): H 8.058 8.058 8.630 -0.572 RESID 363 (L): N 122.513 122.513 121.413 1.100 RESID 363 (L): HA 4.234 4.234 4.956 -0.722 RESID 363 (L): C 176.450 176.450 175.890 0.560 RESID 363 (L): CA 56.201 56.201 54.530 1.671 RESID 363 (L): CB 41.301 41.301 43.223 -1.922 RESID 363 (L): H 8.013 8.013 8.501 -0.488 RESID 364 (V): N 119.958 119.958 119.876 0.082 RESID 364 (V): HA 4.075 4.075 4.191 -0.116 RESID 364 (V): C 175.503 175.503 175.062 0.441 RESID 364 (V): CA 61.769 61.769 61.320 0.449 RESID 364 (V): CB 32.058 32.058 34.935 -2.877 RESID 364 (V): H 7.888 7.888 8.166 -0.278 RESID 365 (E): N 123.770 123.770 126.694 -2.924 RESID 365 (E): HA 4.221 4.221 4.771 -0.550 RESID 365 (E): C 175.586 175.586 175.232 0.354 RESID 365 (E): CA 55.814 55.814 56.156 -0.342 RESID 365 (E): CB 28.917 28.917 30.422 -1.505 RESID 365 (E): H 8.243 8.243 8.624 -0.381 RESID 366 (A): N 124.860 124.860 127.114 -2.254 RESID 366 (A): HA 4.251 4.251 4.415 -0.164 RESID 366 (A): C 176.891 176.891 175.164 1.727 RESID 366 (A): CA 52.288 52.288 51.297 0.991 RESID 366 (A): CB 17.273 17.273 20.450 -3.177 RESID 366 (A): H 8.172 8.172 8.325 -0.153 RESID 367 (D): N 119.351 119.351 119.026 0.325 RESID 367 (D): HA 4.541 4.541 4.828 -0.287 RESID 367 (D): C 175.854 175.854 174.291 1.563 RESID 367 (D): CA 54.038 54.038 53.887 0.151 RESID 367 (D): CB 38.722 38.722 42.145 -3.423 RESID 367 (D): H 8.227 8.227 8.241 -0.014 RESID 368 (E): N 120.898 120.898 121.035 -0.137 RESID 368 (E): HA 4.221 4.221 4.411 -0.190 RESID 368 (E): C 175.871 175.871 175.611 0.260 RESID 368 (E): CA 56.153 56.153 55.499 0.653 RESID 368 (E): CB 28.058 28.058 31.835 -3.777 RESID 368 (E): H 8.240 8.240 8.470 -0.230 RESID 369 (A): N 124.052 124.052 124.779 -0.727 RESID 369 (A): HA 4.200 4.200 4.185 0.015 RESID 369 (A): C 177.710 177.710 178.497 -0.787 RESID 369 (A): CA 53.025 53.025 54.345 -1.320 RESID 369 (A): CB 18.297 18.297 18.795 -0.498 RESID 369 (A): H 8.211 8.211 8.731 -0.520 RESID 370 (G): N 106.939 106.939 102.725 4.214 RESID 370 (G): C 173.797 173.797 174.980 -1.183 RESID 370 (G): CA 44.925 44.925 45.380 -0.455 RESID 370 (G): H 8.260 8.260 8.458 -0.198 RESID 371 (S): N 115.674 115.674 115.749 -0.075 RESID 371 (S): HA 4.410 4.410 4.664 -0.254 RESID 371 (S): C 175.503 175.503 175.157 0.346 RESID 371 (S): CA 58.354 58.354 58.985 -0.631 RESID 371 (S): CB 63.073 63.073 64.398 -1.325 RESID 371 (S): H 8.031 8.031 7.910 0.121 RESID 372 (V): N 122.743 122.743 120.838 1.905 RESID 372 (V): HA 3.888 3.888 3.916 -0.028 RESID 372 (V): C 175.837 175.837 177.443 -1.606 RESID 372 (V): CA 63.667 63.667 64.540 -0.873 RESID 372 (V): CB 31.136 31.136 32.074 -0.938 RESID 372 (V): H 8.395 8.395 7.495 0.899 RESID 373 (Y): N 118.772 118.772 121.638 -2.866 RESID 373 (Y): HA 4.360 4.360 4.215 0.145 RESID 373 (Y): C 175.419 175.419 177.230 -1.811 RESID 373 (Y): CA 58.684 58.684 60.341 -1.657 RESID 373 (Y): CB 37.783 37.783 38.214 -0.431 RESID 373 (Y): H 7.873 7.873 8.412 -0.539 RESID 374 (A): N 121.455 121.455 121.225 0.230 RESID 374 (A): HA 4.033 4.033 4.001 0.032 RESID 374 (A): C 178.546 178.546 179.308 -0.762 RESID 374 (A): CA 53.955 53.955 54.125 -0.170 RESID 374 (A): CB 18.175 18.175 17.989 0.186 RESID 374 (A): H 7.783 7.783 8.385 -0.602 RESID 375 (G): N 106.616 106.616 105.657 0.959 RESID 375 (G): C 174.516 174.516 175.719 -1.203 RESID 375 (G): CA 45.756 45.756 46.342 -0.586 RESID 375 (G): H 8.163 8.163 7.507 0.656 RESID 376 (I): N 119.238 119.238 120.951 -1.713 RESID 376 (I): HA 4.056 4.056 3.897 0.159 RESID 376 (I): C 176.004 176.004 177.690 -1.686 RESID 376 (I): CA 62.911 62.911 62.680 0.231 RESID 376 (I): CB 37.656 37.656 37.670 -0.014 RESID 376 (I): H 7.982 7.982 7.886 0.096 RESID 377 (L): N 119.788 119.788 121.072 -1.284 RESID 377 (L): HA 4.084 4.084 3.870 0.214 RESID 377 (L): C 177.108 177.108 178.533 -1.425 RESID 377 (L): CA 56.865 56.865 58.350 -1.485 RESID 377 (L): CB 41.424 41.424 41.257 0.167 RESID 377 (L): H 7.983 7.983 7.453 0.530 RESID 378 (S): N 113.794 113.794 115.072 -1.278 RESID 378 (S): HA 4.142 4.142 4.031 0.111 RESID 378 (S): C 174.985 174.985 176.521 -1.536 RESID 378 (S): CA 60.562 60.562 61.658 -1.097 RESID 378 (S): CB 62.572 62.572 62.690 -0.118 RESID 378 (S): H 7.838 7.838 7.891 -0.053 RESID 379 (Y): N 119.434 119.434 122.925 -3.491 RESID 379 (Y): HA 4.298 4.298 4.288 0.010 RESID 379 (Y): C 176.968 176.968 178.223 -1.255 RESID 379 (Y): CA 59.807 59.807 61.848 -2.041 RESID 379 (Y): CB 37.722 37.722 38.159 -0.437 RESID 379 (Y): H 7.798 7.798 8.313 -0.515 RESID 380 (G): N 106.495 106.495 106.976 -0.481 RESID 380 (G): C 174.065 174.065 176.379 -2.314 RESID 380 (G): CA 47.252 47.252 47.132 0.120 RESID 380 (G): H 8.423 8.423 7.790 0.633 RESID 381 (V): N 120.614 120.614 121.969 -1.355 RESID 381 (V): HA 3.760 3.760 3.850 -0.090 RESID 381 (V): C 177.040 177.040 178.227 -1.187 RESID 381 (V): CA 66.109 66.109 66.773 -0.664 RESID 381 (V): CB 30.894 30.894 31.326 -0.432 RESID 381 (V): H 8.408 8.408 8.646 -0.238 RESID 382 (G): N 106.490 106.490 107.849 -1.359 RESID 382 (G): C 173.547 173.547 176.026 -2.479 RESID 382 (G): CA 46.933 46.933 47.478 -0.545 RESID 382 (G): H 8.394 8.394 7.949 0.445 RESID 383 (F): N 120.502 120.502 122.765 -2.263 RESID 383 (F): HA 4.282 4.282 4.298 -0.016 RESID 383 (F): C 175.861 175.861 177.052 -1.191 RESID 383 (F): CA 60.779 60.779 59.335 1.444 RESID 383 (F): CB 38.669 38.669 39.136 -0.467 RESID 383 (F): H 8.500 8.500 7.923 0.577 RESID 384 (F): N 118.012 118.012 120.696 -2.684 RESID 384 (F): HA 4.068 4.068 4.006 0.062 RESID 384 (F): C 175.991 175.991 177.371 -1.380 RESID 384 (F): CA 60.974 60.974 61.885 -0.910 RESID 384 (F): CB 38.513 38.513 38.918 -0.405 RESID 384 (F): H 8.211 8.211 7.927 0.284 RESID 385 (L): N 117.459 117.459 119.472 -2.013 RESID 385 (L): HA 3.841 3.841 3.915 -0.074 RESID 385 (L): C 177.069 177.069 178.891 -1.822 RESID 385 (L): CA 57.403 57.403 58.410 -1.007 RESID 385 (L): CB 40.946 40.946 41.690 -0.744 RESID 385 (L): H 8.428 8.428 8.197 0.231 RESID 386 (F): N 118.179 118.179 119.543 -1.364 RESID 386 (F): HA 3.986 3.986 4.117 -0.131 RESID 386 (F): C 175.574 175.574 177.717 -2.143 RESID 386 (F): CA 60.974 60.974 62.084 -1.110 RESID 386 (F): CB 38.339 38.339 39.340 -1.001 RESID 386 (F): H 8.149 8.149 8.037 0.112 RESID 387 (I): N 117.287 117.287 119.599 -2.312 RESID 387 (I): HA 3.246 3.246 3.594 -0.348 RESID 387 (I): C 175.905 175.905 178.030 -2.125 RESID 387 (I): CA 63.373 63.373 63.673 -0.300 RESID 387 (I): CB 35.754 35.754 36.583 -0.829 RESID 387 (I): H 7.951 7.951 8.299 -0.348 RESID 388 (L): N 119.643 119.643 121.102 -1.459 RESID 388 (L): HA 3.765 3.765 3.932 -0.167 RESID 388 (L): C 177.687 177.687 179.314 -1.627 RESID 388 (L): CA 57.785 57.785 58.715 -0.930 RESID 388 (L): CB 40.930 40.930 41.862 -0.932 RESID 388 (L): H 7.875 7.875 8.098 -0.223 RESID 389 (V): N 117.991 117.991 118.121 -0.130 RESID 389 (V): HA 3.421 3.421 3.632 -0.211 RESID 389 (V): C 176.896 176.896 177.996 -1.100 RESID 389 (V): CA 66.705 66.705 66.454 0.251 RESID 389 (V): CB 30.482 30.482 31.544 -1.062 RESID 389 (V): H 8.040 8.040 7.656 0.384 RESID 390 (V): N 118.708 118.708 120.388 -1.680 RESID 390 (V): HA 3.265 3.265 3.580 -0.315 RESID 390 (V): C 178.707 178.707 177.594 1.113 RESID 390 (V): CA 66.509 66.509 66.567 -0.057 RESID 390 (V): CB 30.439 30.439 31.198 -0.759 RESID 390 (V): H 8.091 8.091 7.997 0.094 RESID 391 (A): N 123.870 123.870 121.585 2.285 RESID 391 (A): HA 3.806 3.806 3.959 -0.153 RESID 391 (A): C 177.586 177.586 179.295 -1.709 RESID 391 (A): CA 55.067 55.067 55.340 -0.273 RESID 391 (A): CB 17.264 17.264 17.999 -0.735 RESID 391 (A): H 8.801 8.801 8.503 0.298 RESID 392 (A): N 119.704 119.704 121.384 -1.680 RESID 392 (A): HA 3.922 3.922 3.940 -0.018 RESID 392 (A): C 178.808 178.808 179.614 -0.806 RESID 392 (A): CA 55.169 55.169 55.001 0.168 RESID 392 (A): CB 18.021 18.021 18.264 -0.243 RESID 392 (A): H 8.491 8.491 7.650 0.841 RESID 393 (V): N 116.061 116.061 118.573 -2.512 RESID 393 (V): HA 3.519 3.519 3.517 0.002 RESID 393 (V): C 174.066 174.066 178.247 -4.181 RESID 393 (V): CA 66.113 66.113 67.308 -1.195 RESID 393 (V): CB 31.613 31.613 31.692 -0.079 RESID 393 (V): H 8.479 8.479 7.765 0.714 RESID 394 (T): N 120.638 120.638 116.608 4.030 RESID 394 (T): HA 3.698 3.698 3.955 -0.257 RESID 394 (T): C 175.868 175.868 177.030 -1.162 RESID 394 (T): CA 67.307 67.307 66.625 0.682 RESID 394 (T): CB 67.335 67.335 68.411 -1.076 RESID 394 (T): H 8.414 8.414 8.167 0.247 RESID 395 (L): N 119.786 119.786 121.515 -1.729 RESID 395 (L): HA 4.008 4.008 4.076 -0.068 RESID 395 (L): C 178.210 178.210 178.609 -0.399 RESID 395 (L): CA 57.298 57.298 57.920 -0.622 RESID 395 (L): CB 41.349 41.349 41.739 -0.390 RESID 395 (L): H 8.356 8.356 8.371 -0.015 RESID 396 (C): N 114.171 114.171 117.778 -3.607 RESID 396 (C): HA 4.185 4.185 4.089 0.096 RESID 396 (C): C 175.397 175.397 177.452 -2.055 RESID 396 (C): CA 62.032 62.032 63.112 -1.080 RESID 396 (C): CB 26.660 26.660 27.504 -0.844 RESID 396 (C): H 7.907 7.907 8.170 -0.263 RESID 397 (R): N 117.060 117.060 119.443 -2.383 RESID 397 (R): HA 4.327 4.327 4.117 0.210 RESID 397 (R): C 176.077 176.077 177.625 -1.548 RESID 397 (R): CA 55.841 55.841 58.401 -2.560 RESID 397 (R): CB 29.749 29.749 29.794 -0.045 RESID 397 (R): H 7.851 7.851 8.409 -0.558 RESID 398 (L): N 118.975 118.975 119.987 -1.012 RESID 398 (L): HA 4.332 4.332 4.236 0.096 RESID 398 (L): C 175.424 175.424 177.233 -1.809 RESID 398 (L): CA 54.871 54.871 56.175 -1.304 RESID 398 (L): CB 42.004 42.004 42.322 -0.318 RESID 398 (L): H 7.745 7.745 7.561 0.184 N HA C CA CB H RESID 359 (A): -3.325 -0.374 1.295 0.233 -2.518 0.081 RESID 360 (E): -2.942 -0.367 0.335 0.414 -2.996 -0.238 RESID 361 (E): -5.372 -0.280 0.193 0.387 -2.232 -0.345 RESID 362 (E): -5.547 -0.394 0.523 0.360 -1.840 -0.572 RESID 363 (L): 1.100 -0.722 0.560 1.671 -1.922 -0.488 RESID 364 (V): 0.082 -0.116 0.441 0.449 -2.877 -0.278 RESID 365 (E): -2.924 -0.550 0.354 -0.342 -1.505 -0.381 RESID 366 (A): -2.254 -0.164 1.727 0.991 -3.177 -0.153 RESID 367 (D): 0.325 -0.287 1.563 0.151 -3.423 -0.014 RESID 368 (E): -0.137 -0.190 0.260 0.653 -3.777 -0.230 RESID 369 (A): -0.727 0.015 -0.787 -1.320 -0.498 -0.520 RESID 370 (G): 4.214 ----- -1.183 -0.455 ----- -0.198 RESID 371 (S): -0.075 -0.254 0.346 -0.631 -1.325 0.121 RESID 372 (V): 1.905 -0.028 -1.606 -0.873 -0.938 0.899 RESID 373 (Y): -2.866 0.145 -1.811 -1.657 -0.431 -0.539 RESID 374 (A): 0.230 0.032 -0.762 -0.170 0.186 -0.602 RESID 375 (G): 0.959 ----- -1.203 -0.586 ----- 0.656 RESID 376 (I): -1.713 0.159 -1.686 0.231 -0.014 0.096 RESID 377 (L): -1.284 0.214 -1.425 -1.485 0.167 0.530 RESID 378 (S): -1.278 0.111 -1.536 -1.097 -0.118 -0.053 RESID 379 (Y): -3.491 0.010 -1.255 -2.041 -0.437 -0.515 RESID 380 (G): -0.481 ----- -2.314 0.120 ----- 0.633 RESID 381 (V): -1.355 -0.090 -1.187 -0.664 -0.432 -0.238 RESID 382 (G): -1.359 ----- -2.479 -0.545 ----- 0.445 RESID 383 (F): -2.263 -0.016 -1.191 1.444 -0.467 0.577 RESID 384 (F): -2.684 0.062 -1.380 -0.910 -0.405 0.284 RESID 385 (L): -2.013 -0.074 -1.822 -1.007 -0.744 0.231 RESID 386 (F): -1.364 -0.131 -2.143 -1.110 -1.001 0.112 RESID 387 (I): -2.312 -0.348 -2.125 -0.300 -0.829 -0.348 RESID 388 (L): -1.459 -0.167 -1.627 -0.930 -0.932 -0.223 RESID 389 (V): -0.130 -0.211 -1.100 0.251 -1.062 0.384 RESID 390 (V): -1.680 -0.315 1.113 -0.057 -0.759 0.094 RESID 391 (A): 2.285 -0.153 -1.709 -0.273 -0.735 0.298 RESID 392 (A): -1.680 -0.018 -0.806 0.168 -0.243 0.841 RESID 393 (V): -2.512 0.002 -4.181 -1.195 -0.079 0.714 RESID 394 (T): 4.030 -0.257 -1.162 0.682 -1.076 0.247 RESID 395 (L): -1.729 -0.068 -0.399 -0.622 -0.390 -0.015 RESID 396 (C): -3.607 0.096 -2.055 -1.080 -0.844 -0.263 RESID 397 (R): -2.383 0.210 -1.548 -2.560 -0.045 -0.558 RESID 398 (L): -1.012 0.096 -1.809 -1.304 -0.318 0.184 DATA CS_STAT_INFO N RMS: 2.396 ppm Count: 40 Average Difference: 1.221 +/- 2.088 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 45 Average Difference: 0.082 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 1.513 ppm Count: 41 Average Difference: 0.886 +/- 1.241 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 41 Average Difference: 0.377 +/- 0.895 ppm DATA CS_STAT_INFO CB RMS: 1.520 ppm Count: 37 Average Difference: 1.084 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 40 Average Difference: -0.016 +/- 0.425 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 4.579 -0.082 RESID 358 (P): C 175.369 175.369 175.879 -0.510 RESID 358 (P): CA 62.556 62.556 63.116 -0.560 RESID 358 (P): CB 31.352 31.352 30.815 0.537 RESID 359 (A): N 123.676 123.676 126.317 -2.641 RESID 359 (A): HA 4.247 4.247 4.648 -0.401 RESID 359 (A): C 177.476 177.476 176.828 0.648 RESID 359 (A): CA 52.308 52.308 51.618 0.690 RESID 359 (A): CB 18.465 18.465 20.623 -2.158 RESID 359 (A): H 8.342 8.342 8.192 0.150 RESID 360 (E): N 119.142 119.142 121.984 -2.842 RESID 360 (E): HA 4.150 4.150 4.457 -0.307 RESID 360 (E): C 176.229 176.229 175.727 0.502 RESID 360 (E): CA 56.903 56.903 55.944 0.959 RESID 360 (E): CB 28.168 28.168 31.018 -2.850 RESID 360 (E): H 8.401 8.401 8.451 -0.050 RESID 361 (E): N 119.676 119.676 121.271 -1.595 RESID 361 (E): HA 4.181 4.181 4.522 -0.341 RESID 361 (E): C 175.868 175.868 175.083 0.785 RESID 361 (E): CA 56.465 56.465 56.493 -0.028 RESID 361 (E): CB 28.033 28.033 30.709 -2.676 RESID 361 (E): H 8.303 8.303 8.616 -0.313 RESID 362 (E): N 120.421 120.421 123.350 -2.929 RESID 362 (E): HA 4.201 4.201 4.708 -0.507 RESID 362 (E): C 175.757 175.757 175.905 -0.148 RESID 362 (E): CA 56.222 56.222 55.664 0.558 RESID 362 (E): CB 28.458 28.458 31.775 -3.317 RESID 362 (E): H 8.058 8.058 8.609 -0.551 RESID 363 (L): N 122.513 122.513 121.250 1.263 RESID 363 (L): HA 4.234 4.234 4.754 -0.520 RESID 363 (L): C 176.450 176.450 176.326 0.124 RESID 363 (L): CA 56.201 56.201 54.821 1.381 RESID 363 (L): CB 41.301 41.301 41.483 -0.182 RESID 363 (L): H 8.013 8.013 8.399 -0.386 RESID 364 (V): N 119.958 119.958 122.036 -2.078 RESID 364 (V): HA 4.075 4.075 4.548 -0.473 RESID 364 (V): C 175.503 175.503 175.392 0.111 RESID 364 (V): CA 61.769 61.769 60.688 1.081 RESID 364 (V): CB 32.058 32.058 34.167 -2.109 RESID 364 (V): H 7.888 7.888 8.192 -0.304 RESID 365 (E): N 123.770 123.770 121.920 1.850 RESID 365 (E): HA 4.221 4.221 4.276 -0.055 RESID 365 (E): C 175.586 175.586 175.841 -0.255 RESID 365 (E): CA 55.814 55.814 55.966 -0.152 RESID 365 (E): CB 28.917 28.917 30.175 -1.258 RESID 365 (E): H 8.243 8.243 8.275 -0.032 RESID 366 (A): N 124.860 124.860 124.861 -0.001 RESID 366 (A): HA 4.251 4.251 4.208 0.043 RESID 366 (A): C 176.891 176.891 177.276 -0.385 RESID 366 (A): CA 52.288 52.288 52.544 -0.257 RESID 366 (A): CB 17.273 17.273 18.703 -1.430 RESID 366 (A): H 8.172 8.172 8.556 -0.384 RESID 367 (D): N 119.351 119.351 120.447 -1.096 RESID 367 (D): HA 4.541 4.541 4.599 -0.058 RESID 367 (D): C 175.854 175.854 176.586 -0.732 RESID 367 (D): CA 54.038 54.038 54.162 -0.124 RESID 367 (D): CB 38.722 38.722 41.508 -2.786 RESID 367 (D): H 8.227 8.227 8.679 -0.452 RESID 368 (E): N 120.898 120.898 118.640 2.258 RESID 368 (E): HA 4.221 4.221 4.374 -0.153 RESID 368 (E): C 175.871 175.871 175.827 0.044 RESID 368 (E): CA 56.153 56.153 56.292 -0.139 RESID 368 (E): CB 28.058 28.058 31.399 -3.341 RESID 368 (E): H 8.240 8.240 7.367 0.873 RESID 369 (A): N 124.052 124.052 122.893 1.159 RESID 369 (A): HA 4.200 4.200 4.192 0.008 RESID 369 (A): C 177.710 177.710 179.057 -1.347 RESID 369 (A): CA 53.025 53.025 54.546 -1.521 RESID 369 (A): CB 18.297 18.297 18.739 -0.442 RESID 369 (A): H 8.211 8.211 8.670 -0.459 RESID 370 (G): N 106.939 106.939 105.587 1.352 RESID 370 (G): C 173.797 173.797 175.472 -1.675 RESID 370 (G): CA 44.925 44.925 46.535 -1.610 RESID 370 (G): H 8.260 8.260 8.622 -0.362 RESID 371 (S): N 115.674 115.674 113.886 1.788 RESID 371 (S): HA 4.410 4.410 4.654 -0.244 RESID 371 (S): C 175.503 175.503 174.769 0.734 RESID 371 (S): CA 58.354 58.354 58.101 0.253 RESID 371 (S): CB 63.073 63.073 64.234 -1.161 RESID 371 (S): H 8.031 8.031 7.834 0.197 RESID 372 (V): N 122.743 122.743 120.858 1.885 RESID 372 (V): HA 3.888 3.888 3.987 -0.099 RESID 372 (V): C 175.837 175.837 177.802 -1.965 RESID 372 (V): CA 63.667 63.667 65.532 -1.865 RESID 372 (V): CB 31.136 31.136 32.027 -0.891 RESID 372 (V): H 8.395 8.395 7.097 1.298 RESID 373 (Y): N 118.772 118.772 121.916 -3.144 RESID 373 (Y): HA 4.360 4.360 4.219 0.141 RESID 373 (Y): C 175.419 175.419 177.483 -2.064 RESID 373 (Y): CA 58.684 58.684 60.663 -1.979 RESID 373 (Y): CB 37.783 37.783 38.170 -0.387 RESID 373 (Y): H 7.873 7.873 7.936 -0.063 RESID 374 (A): N 121.455 121.455 121.338 0.117 RESID 374 (A): HA 4.033 4.033 3.998 0.035 RESID 374 (A): C 178.546 178.546 179.347 -0.801 RESID 374 (A): CA 53.955 53.955 54.488 -0.533 RESID 374 (A): CB 18.175 18.175 17.930 0.245 RESID 374 (A): H 7.783 7.783 8.140 -0.357 RESID 375 (G): N 106.616 106.616 106.064 0.552 RESID 375 (G): C 174.516 174.516 175.856 -1.340 RESID 375 (G): CA 45.756 45.756 46.621 -0.865 RESID 375 (G): H 8.163 8.163 7.662 0.500 RESID 376 (I): N 119.238 119.238 120.037 -0.799 RESID 376 (I): HA 4.056 4.056 3.819 0.237 RESID 376 (I): C 176.004 176.004 177.197 -1.193 RESID 376 (I): CA 62.911 62.911 62.797 0.114 RESID 376 (I): CB 37.656 37.656 37.803 -0.147 RESID 376 (I): H 7.982 7.982 7.564 0.418 RESID 377 (L): N 119.788 119.788 120.873 -1.085 RESID 377 (L): HA 4.084 4.084 3.938 0.146 RESID 377 (L): C 177.108 177.108 178.694 -1.586 RESID 377 (L): CA 56.865 56.865 57.913 -1.048 RESID 377 (L): CB 41.424 41.424 41.598 -0.174 RESID 377 (L): H 7.983 7.983 7.412 0.571 RESID 378 (S): N 113.794 113.794 115.743 -1.949 RESID 378 (S): HA 4.142 4.142 4.042 0.100 RESID 378 (S): C 174.985 174.985 176.256 -1.271 RESID 378 (S): CA 60.562 60.562 61.721 -1.159 RESID 378 (S): CB 62.572 62.572 62.282 0.290 RESID 378 (S): H 7.838 7.838 7.917 -0.079 RESID 379 (Y): N 119.434 119.434 122.934 -3.500 RESID 379 (Y): HA 4.298 4.298 4.273 0.025 RESID 379 (Y): C 176.968 176.968 178.000 -1.032 RESID 379 (Y): CA 59.807 59.807 61.544 -1.737 RESID 379 (Y): CB 37.722 37.722 38.413 -0.691 RESID 379 (Y): H 7.798 7.798 7.560 0.238 RESID 380 (G): N 106.495 106.495 107.094 -0.599 RESID 380 (G): C 174.065 174.065 176.255 -2.190 RESID 380 (G): CA 47.252 47.252 47.193 0.059 RESID 380 (G): H 8.423 8.423 7.807 0.616 RESID 381 (V): N 120.614 120.614 122.108 -1.494 RESID 381 (V): HA 3.760 3.760 3.819 -0.059 RESID 381 (V): C 177.040 177.040 178.239 -1.199 RESID 381 (V): CA 66.109 66.109 66.727 -0.618 RESID 381 (V): CB 30.894 30.894 31.314 -0.420 RESID 381 (V): H 8.408 8.408 8.684 -0.276 RESID 382 (G): N 106.490 106.490 107.946 -1.456 RESID 382 (G): C 173.547 173.547 175.976 -2.429 RESID 382 (G): CA 46.933 46.933 47.465 -0.532 RESID 382 (G): H 8.394 8.394 8.026 0.368 RESID 383 (F): N 120.502 120.502 122.763 -2.261 RESID 383 (F): HA 4.282 4.282 4.275 0.007 RESID 383 (F): C 175.861 175.861 177.099 -1.238 RESID 383 (F): CA 60.779 60.779 59.411 1.368 RESID 383 (F): CB 38.669 38.669 39.121 -0.452 RESID 383 (F): H 8.500 8.500 7.931 0.569 RESID 384 (F): N 118.012 118.012 120.670 -2.658 RESID 384 (F): HA 4.068 4.068 4.007 0.061 RESID 384 (F): C 175.991 175.991 177.378 -1.387 RESID 384 (F): CA 60.974 60.974 61.875 -0.901 RESID 384 (F): CB 38.513 38.513 38.918 -0.405 RESID 384 (F): H 8.211 8.211 7.941 0.270 RESID 385 (L): N 117.459 117.459 119.494 -2.035 RESID 385 (L): HA 3.841 3.841 3.908 -0.067 RESID 385 (L): C 177.069 177.069 178.912 -1.843 RESID 385 (L): CA 57.403 57.403 58.379 -0.976 RESID 385 (L): CB 40.946 40.946 41.687 -0.741 RESID 385 (L): H 8.428 8.428 8.198 0.230 RESID 386 (F): N 118.179 118.179 119.534 -1.355 RESID 386 (F): HA 3.986 3.986 4.116 -0.130 RESID 386 (F): C 175.574 175.574 177.728 -2.154 RESID 386 (F): CA 60.974 60.974 62.096 -1.122 RESID 386 (F): CB 38.339 38.339 39.348 -1.009 RESID 386 (F): H 8.149 8.149 8.058 0.091 RESID 387 (I): N 117.287 117.287 119.626 -2.339 RESID 387 (I): HA 3.246 3.246 3.593 -0.347 RESID 387 (I): C 175.905 175.905 178.032 -2.127 RESID 387 (I): CA 63.373 63.373 63.668 -0.295 RESID 387 (I): CB 35.754 35.754 36.580 -0.826 RESID 387 (I): H 7.951 7.951 8.294 -0.343 RESID 388 (L): N 119.643 119.643 121.146 -1.503 RESID 388 (L): HA 3.765 3.765 3.957 -0.192 RESID 388 (L): C 177.687 177.687 179.443 -1.756 RESID 388 (L): CA 57.785 57.785 58.568 -0.783 RESID 388 (L): CB 40.930 40.930 41.803 -0.873 RESID 388 (L): H 7.875 7.875 8.199 -0.324 RESID 389 (V): N 117.991 117.991 118.008 -0.017 RESID 389 (V): HA 3.421 3.421 3.719 -0.298 RESID 389 (V): C 176.896 176.896 178.286 -1.390 RESID 389 (V): CA 66.705 66.705 65.742 0.963 RESID 389 (V): CB 30.482 30.482 30.660 -0.178 RESID 389 (V): H 8.040 8.040 7.708 0.332 RESID 390 (V): N 118.708 118.708 120.892 -2.184 RESID 390 (V): HA 3.265 3.265 3.575 -0.310 RESID 390 (V): C 178.707 178.707 178.250 0.457 RESID 390 (V): CA 66.509 66.509 66.662 -0.153 RESID 390 (V): CB 30.439 30.439 31.083 -0.644 RESID 390 (V): H 8.091 8.091 8.078 0.013 RESID 391 (A): N 123.870 123.870 121.864 2.006 RESID 391 (A): HA 3.806 3.806 3.986 -0.180 RESID 391 (A): C 177.586 177.586 179.260 -1.674 RESID 391 (A): CA 55.067 55.067 55.279 -0.211 RESID 391 (A): CB 17.264 17.264 18.030 -0.766 RESID 391 (A): H 8.801 8.801 8.484 0.317 RESID 392 (A): N 119.704 119.704 121.429 -1.725 RESID 392 (A): HA 3.922 3.922 3.945 -0.022 RESID 392 (A): C 178.808 178.808 179.523 -0.715 RESID 392 (A): CA 55.169 55.169 55.004 0.165 RESID 392 (A): CB 18.021 18.021 18.273 -0.252 RESID 392 (A): H 8.491 8.491 7.648 0.843 RESID 393 (V): N 116.061 116.061 118.277 -2.216 RESID 393 (V): HA 3.519 3.519 3.580 -0.061 RESID 393 (V): C 174.066 174.066 178.196 -4.130 RESID 393 (V): CA 66.113 66.113 66.320 -0.207 RESID 393 (V): CB 31.613 31.613 31.168 0.445 RESID 393 (V): H 8.479 8.479 7.710 0.769 RESID 394 (T): N 120.638 120.638 117.116 3.522 RESID 394 (T): HA 3.698 3.698 3.861 -0.163 RESID 394 (T): C 175.868 175.868 177.182 -1.314 RESID 394 (T): CA 67.307 67.307 66.955 0.352 RESID 394 (T): CB 67.335 67.335 68.652 -1.317 RESID 394 (T): H 8.414 8.414 8.051 0.363 RESID 395 (L): N 119.786 119.786 121.579 -1.793 RESID 395 (L): HA 4.008 4.008 4.008 -0.000 RESID 395 (L): C 178.210 178.210 178.823 -0.613 RESID 395 (L): CA 57.298 57.298 57.672 -0.374 RESID 395 (L): CB 41.349 41.349 41.687 -0.338 RESID 395 (L): H 8.356 8.356 8.366 -0.010 RESID 396 (C): N 114.171 114.171 118.195 -4.024 RESID 396 (C): HA 4.185 4.185 4.121 0.064 RESID 396 (C): C 175.397 175.397 177.099 -1.702 RESID 396 (C): CA 62.032 62.032 63.410 -1.378 RESID 396 (C): CB 26.660 26.660 27.495 -0.835 RESID 396 (C): H 7.907 7.907 8.087 -0.180 RESID 397 (R): N 117.060 117.060 119.374 -2.314 RESID 397 (R): HA 4.327 4.327 4.132 0.195 RESID 397 (R): C 176.077 176.077 177.866 -1.789 RESID 397 (R): CA 55.841 55.841 58.030 -2.189 RESID 397 (R): CB 29.749 29.749 29.588 0.161 RESID 397 (R): H 7.851 7.851 8.367 -0.516 RESID 398 (L): N 118.975 118.975 120.597 -1.622 RESID 398 (L): HA 4.332 4.332 4.064 0.268 RESID 398 (L): C 175.424 175.424 177.509 -2.085 RESID 398 (L): CA 54.871 54.871 57.387 -2.516 RESID 398 (L): CB 42.004 42.004 42.247 -0.243 RESID 398 (L): H 7.745 7.745 7.877 -0.132 N HA C CA CB H RESID 359 (A): -2.641 -0.401 0.648 0.690 -2.158 0.150 RESID 360 (E): -2.842 -0.307 0.502 0.959 -2.850 -0.050 RESID 361 (E): -1.595 -0.341 0.785 -0.028 -2.676 -0.313 RESID 362 (E): -2.929 -0.507 -0.148 0.558 -3.317 -0.551 RESID 363 (L): 1.263 -0.520 0.124 1.381 -0.182 -0.386 RESID 364 (V): -2.078 -0.473 0.111 1.081 -2.109 -0.304 RESID 365 (E): 1.850 -0.055 -0.255 -0.152 -1.258 -0.032 RESID 366 (A): -0.001 0.043 -0.385 -0.257 -1.430 -0.384 RESID 367 (D): -1.096 -0.058 -0.732 -0.124 -2.786 -0.452 RESID 368 (E): 2.258 -0.153 0.044 -0.139 -3.341 0.873 RESID 369 (A): 1.159 0.008 -1.347 -1.521 -0.442 -0.459 RESID 370 (G): 1.352 ----- -1.675 -1.610 ----- -0.362 RESID 371 (S): 1.788 -0.244 0.734 0.253 -1.161 0.197 RESID 372 (V): 1.885 -0.099 -1.965 -1.865 -0.891 1.298 RESID 373 (Y): -3.144 0.141 -2.064 -1.979 -0.387 -0.063 RESID 374 (A): 0.117 0.035 -0.801 -0.533 0.245 -0.357 RESID 375 (G): 0.552 ----- -1.340 -0.865 ----- 0.500 RESID 376 (I): -0.799 0.237 -1.193 0.114 -0.147 0.418 RESID 377 (L): -1.085 0.146 -1.586 -1.048 -0.174 0.571 RESID 378 (S): -1.949 0.100 -1.271 -1.159 0.290 -0.079 RESID 379 (Y): -3.500 0.025 -1.032 -1.737 -0.691 0.238 RESID 380 (G): -0.599 ----- -2.190 0.059 ----- 0.616 RESID 381 (V): -1.494 -0.059 -1.199 -0.618 -0.420 -0.276 RESID 382 (G): -1.456 ----- -2.429 -0.532 ----- 0.368 RESID 383 (F): -2.261 0.007 -1.238 1.368 -0.452 0.569 RESID 384 (F): -2.658 0.061 -1.387 -0.901 -0.405 0.270 RESID 385 (L): -2.035 -0.067 -1.843 -0.976 -0.741 0.230 RESID 386 (F): -1.355 -0.130 -2.154 -1.122 -1.009 0.091 RESID 387 (I): -2.339 -0.347 -2.127 -0.295 -0.826 -0.343 RESID 388 (L): -1.503 -0.192 -1.756 -0.783 -0.873 -0.324 RESID 389 (V): -0.017 -0.298 -1.390 0.963 -0.178 0.332 RESID 390 (V): -2.184 -0.310 0.457 -0.153 -0.644 0.013 RESID 391 (A): 2.006 -0.180 -1.674 -0.211 -0.766 0.317 RESID 392 (A): -1.725 -0.022 -0.715 0.165 -0.252 0.843 RESID 393 (V): -2.216 -0.061 -4.130 -0.207 0.445 0.769 RESID 394 (T): 3.522 -0.163 -1.314 0.352 -1.317 0.363 RESID 395 (L): -1.793 -0.000 -0.613 -0.374 -0.338 -0.010 RESID 396 (C): -4.024 0.064 -1.702 -1.378 -0.835 -0.180 RESID 397 (R): -2.314 0.195 -1.789 -2.189 0.161 -0.516 RESID 398 (L): -1.622 0.268 -2.085 -2.516 -0.243 -0.132 DATA CS_STAT_INFO N RMS: 2.042 ppm Count: 40 Average Difference: 0.938 +/- 1.838 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 45 Average Difference: 0.042 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 1.490 ppm Count: 41 Average Difference: 1.089 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 41 Average Difference: 0.436 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 37 Average Difference: 0.909 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 40 Average Difference: -0.086 +/- 0.445 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 5.249 -0.752 RESID 358 (P): C 175.369 175.369 175.958 -0.589 RESID 358 (P): CA 62.556 62.556 62.790 -0.234 RESID 358 (P): CB 31.352 31.352 33.899 -2.547 RESID 359 (A): N 123.676 123.676 123.386 0.290 RESID 359 (A): HA 4.247 4.247 4.389 -0.142 RESID 359 (A): C 177.476 177.476 176.344 1.132 RESID 359 (A): CA 52.308 52.308 51.505 0.803 RESID 359 (A): CB 18.465 18.465 20.634 -2.169 RESID 359 (A): H 8.342 8.342 8.142 0.200 RESID 360 (E): N 119.142 119.142 120.288 -1.146 RESID 360 (E): HA 4.150 4.150 4.603 -0.453 RESID 360 (E): C 176.229 176.229 175.780 0.449 RESID 360 (E): CA 56.903 56.903 56.038 0.865 RESID 360 (E): CB 28.168 28.168 31.058 -2.890 RESID 360 (E): H 8.401 8.401 8.405 -0.004 RESID 361 (E): N 119.676 119.676 120.694 -1.018 RESID 361 (E): HA 4.181 4.181 4.500 -0.319 RESID 361 (E): C 175.868 175.868 175.345 0.523 RESID 361 (E): CA 56.465 56.465 56.168 0.297 RESID 361 (E): CB 28.033 28.033 30.902 -2.869 RESID 361 (E): H 8.303 8.303 8.465 -0.162 RESID 362 (E): N 120.421 120.421 123.385 -2.964 RESID 362 (E): HA 4.201 4.201 4.634 -0.433 RESID 362 (E): C 175.757 175.757 175.341 0.416 RESID 362 (E): CA 56.222 56.222 56.118 0.104 RESID 362 (E): CB 28.458 28.458 31.747 -3.289 RESID 362 (E): H 8.058 8.058 8.567 -0.509 RESID 363 (L): N 122.513 122.513 119.410 3.103 RESID 363 (L): HA 4.234 4.234 4.771 -0.537 RESID 363 (L): C 176.450 176.450 175.861 0.589 RESID 363 (L): CA 56.201 56.201 54.828 1.373 RESID 363 (L): CB 41.301 41.301 42.901 -1.600 RESID 363 (L): H 8.013 8.013 8.263 -0.250 RESID 364 (V): N 119.958 119.958 119.485 0.473 RESID 364 (V): HA 4.075 4.075 4.384 -0.309 RESID 364 (V): C 175.503 175.503 175.220 0.283 RESID 364 (V): CA 61.769 61.769 60.269 1.500 RESID 364 (V): CB 32.058 32.058 33.584 -1.526 RESID 364 (V): H 7.888 7.888 8.095 -0.207 RESID 365 (E): N 123.770 123.770 122.490 1.280 RESID 365 (E): HA 4.221 4.221 4.694 -0.473 RESID 365 (E): C 175.586 175.586 175.240 0.346 RESID 365 (E): CA 55.814 55.814 56.308 -0.494 RESID 365 (E): CB 28.917 28.917 30.247 -1.330 RESID 365 (E): H 8.243 8.243 8.686 -0.443 RESID 366 (A): N 124.860 124.860 127.935 -3.075 RESID 366 (A): HA 4.251 4.251 4.403 -0.152 RESID 366 (A): C 176.891 176.891 175.256 1.635 RESID 366 (A): CA 52.288 52.288 51.325 0.962 RESID 366 (A): CB 17.273 17.273 20.537 -3.264 RESID 366 (A): H 8.172 8.172 8.427 -0.255 RESID 367 (D): N 119.351 119.351 120.017 -0.666 RESID 367 (D): HA 4.541 4.541 4.938 -0.397 RESID 367 (D): C 175.854 175.854 174.942 0.912 RESID 367 (D): CA 54.038 54.038 54.170 -0.132 RESID 367 (D): CB 38.722 38.722 41.172 -2.450 RESID 367 (D): H 8.227 8.227 8.359 -0.132 RESID 368 (E): N 120.898 120.898 121.898 -1.000 RESID 368 (E): HA 4.221 4.221 4.369 -0.148 RESID 368 (E): C 175.871 175.871 174.844 1.027 RESID 368 (E): CA 56.153 56.153 56.556 -0.403 RESID 368 (E): CB 28.058 28.058 31.826 -3.768 RESID 368 (E): H 8.240 8.240 8.264 -0.024 RESID 369 (A): N 124.052 124.052 123.927 0.125 RESID 369 (A): HA 4.200 4.200 4.667 -0.467 RESID 369 (A): C 177.710 177.710 177.197 0.513 RESID 369 (A): CA 53.025 53.025 51.811 1.214 RESID 369 (A): CB 18.297 18.297 18.889 -0.592 RESID 369 (A): H 8.211 8.211 8.499 -0.288 RESID 370 (G): N 106.939 106.939 107.537 -0.598 RESID 370 (G): C 173.797 173.797 174.191 -0.394 RESID 370 (G): CA 44.925 44.925 44.419 0.506 RESID 370 (G): H 8.260 8.260 7.842 0.418 RESID 371 (S): N 115.674 115.674 118.507 -2.833 RESID 371 (S): HA 4.410 4.410 4.089 0.321 RESID 371 (S): C 175.503 175.503 174.258 1.245 RESID 371 (S): CA 58.354 58.354 59.080 -0.726 RESID 371 (S): CB 63.073 63.073 62.643 0.430 RESID 371 (S): H 8.031 8.031 8.392 -0.361 RESID 372 (V): N 122.743 122.743 118.145 4.598 RESID 372 (V): HA 3.888 3.888 3.914 -0.026 RESID 372 (V): C 175.837 175.837 177.651 -1.814 RESID 372 (V): CA 63.667 63.667 64.258 -0.591 RESID 372 (V): CB 31.136 31.136 31.976 -0.840 RESID 372 (V): H 8.395 8.395 7.691 0.704 RESID 373 (Y): N 118.772 118.772 121.636 -2.864 RESID 373 (Y): HA 4.360 4.360 4.059 0.301 RESID 373 (Y): C 175.419 175.419 177.595 -2.176 RESID 373 (Y): CA 58.684 58.684 61.274 -2.590 RESID 373 (Y): CB 37.783 37.783 38.122 -0.339 RESID 373 (Y): H 7.873 7.873 8.610 -0.737 RESID 374 (A): N 121.455 121.455 121.544 -0.089 RESID 374 (A): HA 4.033 4.033 4.030 0.003 RESID 374 (A): C 178.546 178.546 179.470 -0.924 RESID 374 (A): CA 53.955 53.955 54.405 -0.450 RESID 374 (A): CB 18.175 18.175 17.970 0.205 RESID 374 (A): H 7.783 7.783 8.437 -0.654 RESID 375 (G): N 106.616 106.616 105.832 0.784 RESID 375 (G): C 174.516 174.516 175.755 -1.239 RESID 375 (G): CA 45.756 45.756 46.499 -0.743 RESID 375 (G): H 8.163 8.163 7.579 0.584 RESID 376 (I): N 119.238 119.238 120.179 -0.941 RESID 376 (I): HA 4.056 4.056 3.840 0.216 RESID 376 (I): C 176.004 176.004 178.176 -2.172 RESID 376 (I): CA 62.911 62.911 63.261 -0.350 RESID 376 (I): CB 37.656 37.656 37.887 -0.231 RESID 376 (I): H 7.982 7.982 7.946 0.036 RESID 377 (L): N 119.788 119.788 120.896 -1.108 RESID 377 (L): HA 4.084 4.084 4.036 0.048 RESID 377 (L): C 177.108 177.108 178.700 -1.592 RESID 377 (L): CA 56.865 56.865 58.404 -1.539 RESID 377 (L): CB 41.424 41.424 41.300 0.124 RESID 377 (L): H 7.983 7.983 7.529 0.454 RESID 378 (S): N 113.794 113.794 114.291 -0.497 RESID 378 (S): HA 4.142 4.142 4.069 0.073 RESID 378 (S): C 174.985 174.985 176.491 -1.506 RESID 378 (S): CA 60.562 60.562 61.277 -0.715 RESID 378 (S): CB 62.572 62.572 62.696 -0.124 RESID 378 (S): H 7.838 7.838 7.935 -0.097 RESID 379 (Y): N 119.434 119.434 122.886 -3.452 RESID 379 (Y): HA 4.298 4.298 4.297 0.001 RESID 379 (Y): C 176.968 176.968 178.222 -1.254 RESID 379 (Y): CA 59.807 59.807 61.788 -1.981 RESID 379 (Y): CB 37.722 37.722 38.222 -0.500 RESID 379 (Y): H 7.798 7.798 8.157 -0.359 RESID 380 (G): N 106.495 106.495 107.010 -0.515 RESID 380 (G): C 174.065 174.065 176.362 -2.297 RESID 380 (G): CA 47.252 47.252 46.943 0.309 RESID 380 (G): H 8.423 8.423 7.807 0.616 RESID 381 (V): N 120.614 120.614 121.886 -1.272 RESID 381 (V): HA 3.760 3.760 3.771 -0.011 RESID 381 (V): C 177.040 177.040 177.968 -0.928 RESID 381 (V): CA 66.109 66.109 66.341 -0.232 RESID 381 (V): CB 30.894 30.894 31.556 -0.662 RESID 381 (V): H 8.408 8.408 8.803 -0.395 RESID 382 (G): N 106.490 106.490 108.042 -1.552 RESID 382 (G): C 173.547 173.547 176.068 -2.521 RESID 382 (G): CA 46.933 46.933 47.444 -0.511 RESID 382 (G): H 8.394 8.394 7.996 0.398 RESID 383 (F): N 120.502 120.502 122.792 -2.290 RESID 383 (F): HA 4.282 4.282 4.306 -0.024 RESID 383 (F): C 175.861 175.861 177.069 -1.208 RESID 383 (F): CA 60.779 60.779 59.343 1.437 RESID 383 (F): CB 38.669 38.669 39.142 -0.473 RESID 383 (F): H 8.500 8.500 7.939 0.561 RESID 384 (F): N 118.012 118.012 120.697 -2.685 RESID 384 (F): HA 4.068 4.068 4.014 0.054 RESID 384 (F): C 175.991 175.991 177.379 -1.388 RESID 384 (F): CA 60.974 60.974 61.873 -0.899 RESID 384 (F): CB 38.513 38.513 38.927 -0.414 RESID 384 (F): H 8.211 8.211 7.937 0.274 RESID 385 (L): N 117.459 117.459 119.505 -2.046 RESID 385 (L): HA 3.841 3.841 3.921 -0.080 RESID 385 (L): C 177.069 177.069 178.889 -1.820 RESID 385 (L): CA 57.403 57.403 58.422 -1.019 RESID 385 (L): CB 40.946 40.946 41.724 -0.777 RESID 385 (L): H 8.428 8.428 8.202 0.226 RESID 386 (F): N 118.179 118.179 119.553 -1.374 RESID 386 (F): HA 3.986 3.986 4.119 -0.133 RESID 386 (F): C 175.574 175.574 177.728 -2.154 RESID 386 (F): CA 60.974 60.974 62.102 -1.128 RESID 386 (F): CB 38.339 38.339 39.343 -1.004 RESID 386 (F): H 8.149 8.149 8.073 0.076 RESID 387 (I): N 117.287 117.287 119.568 -2.281 RESID 387 (I): HA 3.246 3.246 3.600 -0.354 RESID 387 (I): C 175.905 175.905 178.030 -2.125 RESID 387 (I): CA 63.373 63.373 63.674 -0.301 RESID 387 (I): CB 35.754 35.754 36.576 -0.822 RESID 387 (I): H 7.951 7.951 8.289 -0.338 RESID 388 (L): N 119.643 119.643 121.086 -1.443 RESID 388 (L): HA 3.765 3.765 3.938 -0.173 RESID 388 (L): C 177.687 177.687 179.342 -1.655 RESID 388 (L): CA 57.785 57.785 58.725 -0.940 RESID 388 (L): CB 40.930 40.930 41.857 -0.927 RESID 388 (L): H 7.875 7.875 8.078 -0.203 RESID 389 (V): N 117.991 117.991 118.271 -0.280 RESID 389 (V): HA 3.421 3.421 3.628 -0.207 RESID 389 (V): C 176.896 176.896 178.065 -1.169 RESID 389 (V): CA 66.705 66.705 66.219 0.486 RESID 389 (V): CB 30.482 30.482 31.505 -1.023 RESID 389 (V): H 8.040 8.040 7.667 0.373 RESID 390 (V): N 118.708 118.708 120.724 -2.016 RESID 390 (V): HA 3.265 3.265 3.629 -0.364 RESID 390 (V): C 178.707 178.707 177.338 1.369 RESID 390 (V): CA 66.509 66.509 65.732 0.777 RESID 390 (V): CB 30.439 30.439 30.979 -0.540 RESID 390 (V): H 8.091 8.091 7.990 0.101 RESID 391 (A): N 123.870 123.870 121.367 2.503 RESID 391 (A): HA 3.806 3.806 3.974 -0.168 RESID 391 (A): C 177.586 177.586 179.381 -1.795 RESID 391 (A): CA 55.067 55.067 55.292 -0.225 RESID 391 (A): CB 17.264 17.264 17.892 -0.628 RESID 391 (A): H 8.801 8.801 8.446 0.355 RESID 392 (A): N 119.704 119.704 121.483 -1.779 RESID 392 (A): HA 3.922 3.922 3.947 -0.025 RESID 392 (A): C 178.808 178.808 179.488 -0.680 RESID 392 (A): CA 55.169 55.169 55.012 0.157 RESID 392 (A): CB 18.021 18.021 18.257 -0.236 RESID 392 (A): H 8.491 8.491 7.647 0.844 RESID 393 (V): N 116.061 116.061 118.534 -2.473 RESID 393 (V): HA 3.519 3.519 3.613 -0.094 RESID 393 (V): C 174.066 174.066 178.452 -4.386 RESID 393 (V): CA 66.113 66.113 65.931 0.182 RESID 393 (V): CB 31.613 31.613 30.795 0.818 RESID 393 (V): H 8.479 8.479 7.738 0.741 RESID 394 (T): N 120.638 120.638 116.489 4.149 RESID 394 (T): HA 3.698 3.698 3.881 -0.183 RESID 394 (T): C 175.868 175.868 176.562 -0.694 RESID 394 (T): CA 67.307 67.307 67.013 0.294 RESID 394 (T): CB 67.335 67.335 68.786 -1.451 RESID 394 (T): H 8.414 8.414 7.914 0.500 RESID 395 (L): N 119.786 119.786 120.204 -0.418 RESID 395 (L): HA 4.008 4.008 4.055 -0.047 RESID 395 (L): C 178.210 178.210 179.095 -0.885 RESID 395 (L): CA 57.298 57.298 57.597 -0.299 RESID 395 (L): CB 41.349 41.349 41.813 -0.464 RESID 395 (L): H 8.356 8.356 8.342 0.014 RESID 396 (C): N 114.171 114.171 117.678 -3.507 RESID 396 (C): HA 4.185 4.185 4.188 -0.003 RESID 396 (C): C 175.397 175.397 177.330 -1.933 RESID 396 (C): CA 62.032 62.032 62.695 -0.663 RESID 396 (C): CB 26.660 26.660 27.081 -0.421 RESID 396 (C): H 7.907 7.907 8.038 -0.131 RESID 397 (R): N 117.060 117.060 118.841 -1.781 RESID 397 (R): HA 4.327 4.327 4.338 -0.011 RESID 397 (R): C 176.077 176.077 177.530 -1.453 RESID 397 (R): CA 55.841 55.841 56.318 -0.477 RESID 397 (R): CB 29.749 29.749 29.375 0.374 RESID 397 (R): H 7.851 7.851 8.398 -0.547 RESID 398 (L): N 118.975 118.975 118.501 0.474 RESID 398 (L): HA 4.332 4.332 4.259 0.073 RESID 398 (L): C 175.424 175.424 176.675 -1.251 RESID 398 (L): CA 54.871 54.871 56.437 -1.566 RESID 398 (L): CB 42.004 42.004 42.540 -0.536 RESID 398 (L): H 7.745 7.745 7.491 0.254 N HA C CA CB H RESID 359 (A): 0.290 -0.142 1.132 0.803 -2.169 0.200 RESID 360 (E): -1.146 -0.453 0.449 0.865 -2.890 -0.004 RESID 361 (E): -1.018 -0.319 0.523 0.297 -2.869 -0.162 RESID 362 (E): -2.964 -0.433 0.416 0.104 -3.289 -0.509 RESID 363 (L): 3.103 -0.537 0.589 1.373 -1.600 -0.250 RESID 364 (V): 0.473 -0.309 0.283 1.500 -1.526 -0.207 RESID 365 (E): 1.280 -0.473 0.346 -0.494 -1.330 -0.443 RESID 366 (A): -3.075 -0.152 1.635 0.962 -3.264 -0.255 RESID 367 (D): -0.666 -0.397 0.912 -0.132 -2.450 -0.132 RESID 368 (E): -1.000 -0.148 1.027 -0.403 -3.768 -0.024 RESID 369 (A): 0.125 -0.467 0.513 1.214 -0.592 -0.288 RESID 370 (G): -0.598 ----- -0.394 0.506 ----- 0.418 RESID 371 (S): -2.833 0.321 1.245 -0.726 0.430 -0.361 RESID 372 (V): 4.598 -0.026 -1.814 -0.591 -0.840 0.704 RESID 373 (Y): -2.864 0.301 -2.176 -2.590 -0.339 -0.737 RESID 374 (A): -0.089 0.003 -0.924 -0.450 0.205 -0.654 RESID 375 (G): 0.784 ----- -1.239 -0.743 ----- 0.584 RESID 376 (I): -0.941 0.216 -2.172 -0.350 -0.231 0.036 RESID 377 (L): -1.108 0.048 -1.592 -1.539 0.124 0.454 RESID 378 (S): -0.497 0.073 -1.506 -0.715 -0.124 -0.097 RESID 379 (Y): -3.452 0.001 -1.254 -1.981 -0.500 -0.359 RESID 380 (G): -0.515 ----- -2.297 0.309 ----- 0.616 RESID 381 (V): -1.272 -0.011 -0.928 -0.232 -0.662 -0.395 RESID 382 (G): -1.552 ----- -2.521 -0.511 ----- 0.398 RESID 383 (F): -2.290 -0.024 -1.208 1.437 -0.473 0.561 RESID 384 (F): -2.685 0.054 -1.388 -0.899 -0.414 0.274 RESID 385 (L): -2.046 -0.080 -1.820 -1.019 -0.777 0.226 RESID 386 (F): -1.374 -0.133 -2.154 -1.128 -1.004 0.076 RESID 387 (I): -2.281 -0.354 -2.125 -0.301 -0.822 -0.338 RESID 388 (L): -1.443 -0.173 -1.655 -0.940 -0.927 -0.203 RESID 389 (V): -0.280 -0.207 -1.169 0.486 -1.023 0.373 RESID 390 (V): -2.016 -0.364 1.369 0.777 -0.540 0.101 RESID 391 (A): 2.503 -0.168 -1.795 -0.225 -0.628 0.355 RESID 392 (A): -1.779 -0.025 -0.680 0.157 -0.236 0.844 RESID 393 (V): -2.473 -0.094 -4.386 0.182 0.818 0.741 RESID 394 (T): 4.149 -0.183 -0.694 0.294 -1.451 0.500 RESID 395 (L): -0.418 -0.047 -0.885 -0.299 -0.464 0.014 RESID 396 (C): -3.507 -0.003 -1.933 -0.663 -0.421 -0.131 RESID 397 (R): -1.781 -0.011 -1.453 -0.477 0.374 -0.547 RESID 398 (L): 0.474 0.073 -1.251 -1.566 -0.536 0.254 DATA CS_STAT_INFO N RMS: 2.056 ppm Count: 40 Average Difference: 0.805 +/- 1.916 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 45 Average Difference: 0.104 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.536 ppm Count: 41 Average Difference: 0.819 +/- 1.316 ppm DATA CS_STAT_INFO CA RMS: 0.922 ppm Count: 41 Average Difference: 0.194 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 1.535 ppm Count: 37 Average Difference: 1.048 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 40 Average Difference: -0.041 +/- 0.413 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 4.363 0.134 RESID 358 (P): C 175.369 175.369 176.746 -1.377 RESID 358 (P): CA 62.556 62.556 63.443 -0.887 RESID 358 (P): CB 31.352 31.352 32.202 -0.850 RESID 359 (A): N 123.676 123.676 121.310 2.366 RESID 359 (A): HA 4.247 4.247 4.074 0.173 RESID 359 (A): C 177.476 177.476 177.775 -0.299 RESID 359 (A): CA 52.308 52.308 52.827 -0.519 RESID 359 (A): CB 18.465 18.465 17.757 0.708 RESID 359 (A): H 8.342 8.342 7.956 0.386 RESID 360 (E): N 119.142 119.142 117.575 1.567 RESID 360 (E): HA 4.150 4.150 4.115 0.035 RESID 360 (E): C 176.229 176.229 176.986 -0.757 RESID 360 (E): CA 56.903 56.903 56.957 -0.054 RESID 360 (E): CB 28.168 28.168 30.019 -1.851 RESID 360 (E): H 8.401 8.401 8.573 -0.172 RESID 361 (E): N 119.676 119.676 121.584 -1.908 RESID 361 (E): HA 4.181 4.181 4.261 -0.080 RESID 361 (E): C 175.868 175.868 175.782 0.086 RESID 361 (E): CA 56.465 56.465 56.101 0.364 RESID 361 (E): CB 28.033 28.033 29.934 -1.901 RESID 361 (E): H 8.303 8.303 8.068 0.235 RESID 362 (E): N 120.421 120.421 126.726 -6.305 RESID 362 (E): HA 4.201 4.201 4.410 -0.209 RESID 362 (E): C 175.757 175.757 176.547 -0.790 RESID 362 (E): CA 56.222 56.222 55.953 0.269 RESID 362 (E): CB 28.458 28.458 30.492 -2.034 RESID 362 (E): H 8.058 8.058 8.436 -0.378 RESID 363 (L): N 122.513 122.513 123.490 -0.977 RESID 363 (L): HA 4.234 4.234 4.622 -0.388 RESID 363 (L): C 176.450 176.450 176.402 0.048 RESID 363 (L): CA 56.201 56.201 55.023 1.178 RESID 363 (L): CB 41.301 41.301 42.649 -1.348 RESID 363 (L): H 8.013 8.013 8.213 -0.200 RESID 364 (V): N 119.958 119.958 120.808 -0.850 RESID 364 (V): HA 4.075 4.075 4.313 -0.238 RESID 364 (V): C 175.503 175.503 175.599 -0.096 RESID 364 (V): CA 61.769 61.769 61.495 0.274 RESID 364 (V): CB 32.058 32.058 34.990 -2.933 RESID 364 (V): H 7.888 7.888 8.106 -0.218 RESID 365 (E): N 123.770 123.770 124.631 -0.861 RESID 365 (E): HA 4.221 4.221 4.417 -0.196 RESID 365 (E): C 175.586 175.586 175.617 -0.031 RESID 365 (E): CA 55.814 55.814 56.596 -0.782 RESID 365 (E): CB 28.917 28.917 29.982 -1.065 RESID 365 (E): H 8.243 8.243 8.618 -0.375 RESID 366 (A): N 124.860 124.860 128.894 -4.034 RESID 366 (A): HA 4.251 4.251 4.477 -0.226 RESID 366 (A): C 176.891 176.891 175.301 1.590 RESID 366 (A): CA 52.288 52.288 51.266 1.022 RESID 366 (A): CB 17.273 17.273 20.957 -3.684 RESID 366 (A): H 8.172 8.172 8.306 -0.134 RESID 367 (D): N 119.351 119.351 121.217 -1.866 RESID 367 (D): HA 4.541 4.541 4.963 -0.422 RESID 367 (D): C 175.854 175.854 175.221 0.633 RESID 367 (D): CA 54.038 54.038 53.939 0.099 RESID 367 (D): CB 38.722 38.722 41.683 -2.961 RESID 367 (D): H 8.227 8.227 8.416 -0.189 RESID 368 (E): N 120.898 120.898 121.485 -0.587 RESID 368 (E): HA 4.221 4.221 4.332 -0.111 RESID 368 (E): C 175.871 175.871 176.131 -0.260 RESID 368 (E): CA 56.153 56.153 55.770 0.383 RESID 368 (E): CB 28.058 28.058 29.854 -1.796 RESID 368 (E): H 8.240 8.240 8.160 0.080 RESID 369 (A): N 124.052 124.052 123.507 0.545 RESID 369 (A): HA 4.200 4.200 4.171 0.029 RESID 369 (A): C 177.710 177.710 179.173 -1.463 RESID 369 (A): CA 53.025 53.025 54.078 -1.052 RESID 369 (A): CB 18.297 18.297 18.797 -0.500 RESID 369 (A): H 8.211 8.211 8.385 -0.174 RESID 370 (G): N 106.939 106.939 106.851 0.088 RESID 370 (G): C 173.797 173.797 175.082 -1.285 RESID 370 (G): CA 44.925 44.925 45.904 -0.979 RESID 370 (G): H 8.260 8.260 8.726 -0.466 RESID 371 (S): N 115.674 115.674 116.123 -0.449 RESID 371 (S): HA 4.410 4.410 4.581 -0.171 RESID 371 (S): C 175.503 175.503 175.277 0.226 RESID 371 (S): CA 58.354 58.354 58.406 -0.052 RESID 371 (S): CB 63.073 63.073 64.688 -1.615 RESID 371 (S): H 8.031 8.031 7.853 0.178 RESID 372 (V): N 122.743 122.743 119.577 3.166 RESID 372 (V): HA 3.888 3.888 4.052 -0.164 RESID 372 (V): C 175.837 175.837 177.581 -1.744 RESID 372 (V): CA 63.667 63.667 64.374 -0.707 RESID 372 (V): CB 31.136 31.136 31.928 -0.792 RESID 372 (V): H 8.395 8.395 7.833 0.562 RESID 373 (Y): N 118.772 118.772 121.197 -2.425 RESID 373 (Y): HA 4.360 4.360 4.228 0.132 RESID 373 (Y): C 175.419 175.419 177.112 -1.693 RESID 373 (Y): CA 58.684 58.684 60.460 -1.776 RESID 373 (Y): CB 37.783 37.783 37.506 0.277 RESID 373 (Y): H 7.873 7.873 8.220 -0.347 RESID 374 (A): N 121.455 121.455 121.606 -0.151 RESID 374 (A): HA 4.033 4.033 4.056 -0.024 RESID 374 (A): C 178.546 178.546 179.642 -1.096 RESID 374 (A): CA 53.955 53.955 54.683 -0.728 RESID 374 (A): CB 18.175 18.175 17.603 0.572 RESID 374 (A): H 7.783 7.783 8.483 -0.700 RESID 375 (G): N 106.616 106.616 106.142 0.474 RESID 375 (G): C 174.516 174.516 175.991 -1.475 RESID 375 (G): CA 45.756 45.756 46.719 -0.963 RESID 375 (G): H 8.163 8.163 7.786 0.377 RESID 376 (I): N 119.238 119.238 120.308 -1.070 RESID 376 (I): HA 4.056 4.056 3.820 0.236 RESID 376 (I): C 176.004 176.004 177.193 -1.189 RESID 376 (I): CA 62.911 62.911 62.923 -0.012 RESID 376 (I): CB 37.656 37.656 37.791 -0.135 RESID 376 (I): H 7.982 7.982 7.726 0.256 RESID 377 (L): N 119.788 119.788 120.885 -1.097 RESID 377 (L): HA 4.084 4.084 3.943 0.141 RESID 377 (L): C 177.108 177.108 178.735 -1.627 RESID 377 (L): CA 56.865 56.865 57.873 -1.008 RESID 377 (L): CB 41.424 41.424 41.600 -0.176 RESID 377 (L): H 7.983 7.983 7.454 0.529 RESID 378 (S): N 113.794 113.794 115.778 -1.984 RESID 378 (S): HA 4.142 4.142 4.043 0.099 RESID 378 (S): C 174.985 174.985 176.295 -1.310 RESID 378 (S): CA 60.562 60.562 61.836 -1.274 RESID 378 (S): CB 62.572 62.572 62.371 0.201 RESID 378 (S): H 7.838 7.838 7.898 -0.060 RESID 379 (Y): N 119.434 119.434 122.999 -3.565 RESID 379 (Y): HA 4.298 4.298 4.275 0.023 RESID 379 (Y): C 176.968 176.968 178.037 -1.069 RESID 379 (Y): CA 59.807 59.807 61.548 -1.741 RESID 379 (Y): CB 37.722 37.722 38.426 -0.704 RESID 379 (Y): H 7.798 7.798 7.568 0.230 RESID 380 (G): N 106.495 106.495 107.112 -0.617 RESID 380 (G): C 174.065 174.065 176.259 -2.194 RESID 380 (G): CA 47.252 47.252 47.194 0.057 RESID 380 (G): H 8.423 8.423 7.811 0.612 RESID 381 (V): N 120.614 120.614 122.032 -1.418 RESID 381 (V): HA 3.760 3.760 3.834 -0.074 RESID 381 (V): C 177.040 177.040 178.230 -1.190 RESID 381 (V): CA 66.109 66.109 66.738 -0.629 RESID 381 (V): CB 30.894 30.894 31.320 -0.426 RESID 381 (V): H 8.408 8.408 8.691 -0.283 RESID 382 (G): N 106.490 106.490 107.943 -1.453 RESID 382 (G): C 173.547 173.547 175.988 -2.441 RESID 382 (G): CA 46.933 46.933 47.464 -0.531 RESID 382 (G): H 8.394 8.394 7.986 0.408 RESID 383 (F): N 120.502 120.502 122.765 -2.263 RESID 383 (F): HA 4.282 4.282 4.283 -0.001 RESID 383 (F): C 175.861 175.861 177.085 -1.224 RESID 383 (F): CA 60.779 60.779 59.404 1.375 RESID 383 (F): CB 38.669 38.669 39.130 -0.461 RESID 383 (F): H 8.500 8.500 7.927 0.573 RESID 384 (F): N 118.012 118.012 120.668 -2.656 RESID 384 (F): HA 4.068 4.068 4.010 0.058 RESID 384 (F): C 175.991 175.991 177.383 -1.392 RESID 384 (F): CA 60.974 60.974 61.881 -0.907 RESID 384 (F): CB 38.513 38.513 38.904 -0.391 RESID 384 (F): H 8.211 8.211 7.942 0.269 RESID 385 (L): N 117.459 117.459 119.543 -2.084 RESID 385 (L): HA 3.841 3.841 3.911 -0.070 RESID 385 (L): C 177.069 177.069 178.882 -1.813 RESID 385 (L): CA 57.403 57.403 58.428 -1.025 RESID 385 (L): CB 40.946 40.946 41.769 -0.823 RESID 385 (L): H 8.428 8.428 8.212 0.216 RESID 386 (F): N 118.179 118.179 119.540 -1.361 RESID 386 (F): HA 3.986 3.986 4.112 -0.126 RESID 386 (F): C 175.574 175.574 177.721 -2.147 RESID 386 (F): CA 60.974 60.974 62.091 -1.117 RESID 386 (F): CB 38.339 38.339 39.327 -0.988 RESID 386 (F): H 8.149 8.149 8.057 0.092 RESID 387 (I): N 117.287 117.287 119.602 -2.315 RESID 387 (I): HA 3.246 3.246 3.593 -0.347 RESID 387 (I): C 175.905 175.905 178.030 -2.125 RESID 387 (I): CA 63.373 63.373 63.670 -0.297 RESID 387 (I): CB 35.754 35.754 36.580 -0.826 RESID 387 (I): H 7.951 7.951 8.295 -0.344 RESID 388 (L): N 119.643 119.643 121.157 -1.514 RESID 388 (L): HA 3.765 3.765 3.957 -0.192 RESID 388 (L): C 177.687 177.687 179.443 -1.756 RESID 388 (L): CA 57.785 57.785 58.565 -0.780 RESID 388 (L): CB 40.930 40.930 41.799 -0.869 RESID 388 (L): H 7.875 7.875 8.185 -0.310 RESID 389 (V): N 117.991 117.991 118.009 -0.018 RESID 389 (V): HA 3.421 3.421 3.724 -0.303 RESID 389 (V): C 176.896 176.896 178.293 -1.397 RESID 389 (V): CA 66.705 66.705 65.671 1.034 RESID 389 (V): CB 30.482 30.482 30.631 -0.149 RESID 389 (V): H 8.040 8.040 7.711 0.329 RESID 390 (V): N 118.708 118.708 120.935 -2.227 RESID 390 (V): HA 3.265 3.265 3.569 -0.304 RESID 390 (V): C 178.707 178.707 177.744 0.963 RESID 390 (V): CA 66.509 66.509 66.729 -0.220 RESID 390 (V): CB 30.439 30.439 31.042 -0.603 RESID 390 (V): H 8.091 8.091 8.108 -0.017 RESID 391 (A): N 123.870 123.870 121.584 2.286 RESID 391 (A): HA 3.806 3.806 3.959 -0.153 RESID 391 (A): C 177.586 177.586 179.293 -1.707 RESID 391 (A): CA 55.067 55.067 55.338 -0.271 RESID 391 (A): CB 17.264 17.264 18.004 -0.740 RESID 391 (A): H 8.801 8.801 8.498 0.303 RESID 392 (A): N 119.704 119.704 121.251 -1.547 RESID 392 (A): HA 3.922 3.922 3.933 -0.011 RESID 392 (A): C 178.808 178.808 179.530 -0.722 RESID 392 (A): CA 55.169 55.169 55.033 0.136 RESID 392 (A): CB 18.021 18.021 18.219 -0.198 RESID 392 (A): H 8.491 8.491 7.644 0.847 RESID 393 (V): N 116.061 116.061 118.389 -2.328 RESID 393 (V): HA 3.519 3.519 3.617 -0.098 RESID 393 (V): C 174.066 174.066 178.457 -4.391 RESID 393 (V): CA 66.113 66.113 66.710 -0.597 RESID 393 (V): CB 31.613 31.613 30.855 0.758 RESID 393 (V): H 8.479 8.479 7.818 0.661 RESID 394 (T): N 120.638 120.638 117.014 3.624 RESID 394 (T): HA 3.698 3.698 3.977 -0.279 RESID 394 (T): C 175.868 175.868 177.276 -1.408 RESID 394 (T): CA 67.307 67.307 66.830 0.477 RESID 394 (T): CB 67.335 67.335 68.412 -1.077 RESID 394 (T): H 8.414 8.414 8.188 0.226 RESID 395 (L): N 119.786 119.786 121.484 -1.698 RESID 395 (L): HA 4.008 4.008 4.061 -0.053 RESID 395 (L): C 178.210 178.210 178.642 -0.432 RESID 395 (L): CA 57.298 57.298 57.644 -0.346 RESID 395 (L): CB 41.349 41.349 41.693 -0.344 RESID 395 (L): H 8.356 8.356 8.426 -0.070 RESID 396 (C): N 114.171 114.171 118.531 -4.360 RESID 396 (C): HA 4.185 4.185 4.172 0.013 RESID 396 (C): C 175.397 175.397 177.497 -2.100 RESID 396 (C): CA 62.032 62.032 62.138 -0.106 RESID 396 (C): CB 26.660 26.660 26.583 0.077 RESID 396 (C): H 7.907 7.907 8.164 -0.257 RESID 397 (R): N 117.060 117.060 119.143 -2.083 RESID 397 (R): HA 4.327 4.327 4.158 0.169 RESID 397 (R): C 176.077 176.077 178.057 -1.980 RESID 397 (R): CA 55.841 55.841 57.651 -1.810 RESID 397 (R): CB 29.749 29.749 29.462 0.287 RESID 397 (R): H 7.851 7.851 8.445 -0.594 RESID 398 (L): N 118.975 118.975 120.377 -1.402 RESID 398 (L): HA 4.332 4.332 4.117 0.215 RESID 398 (L): C 175.424 175.424 177.326 -1.902 RESID 398 (L): CA 54.871 54.871 57.094 -2.223 RESID 398 (L): CB 42.004 42.004 42.424 -0.420 RESID 398 (L): H 7.745 7.745 7.663 0.082 N HA C CA CB H RESID 359 (A): 2.366 0.173 -0.299 -0.519 0.708 0.386 RESID 360 (E): 1.567 0.035 -0.757 -0.054 -1.851 -0.172 RESID 361 (E): -1.908 -0.080 0.086 0.364 -1.901 0.235 RESID 362 (E): -6.305 -0.209 -0.790 0.269 -2.034 -0.378 RESID 363 (L): -0.977 -0.388 0.048 1.178 -1.348 -0.200 RESID 364 (V): -0.850 -0.238 -0.096 0.274 -2.933 -0.218 RESID 365 (E): -0.861 -0.196 -0.031 -0.782 -1.065 -0.375 RESID 366 (A): -4.034 -0.226 1.590 1.022 -3.684 -0.134 RESID 367 (D): -1.866 -0.422 0.633 0.099 -2.961 -0.189 RESID 368 (E): -0.587 -0.111 -0.260 0.383 -1.796 0.080 RESID 369 (A): 0.545 0.029 -1.463 -1.052 -0.500 -0.174 RESID 370 (G): 0.088 ----- -1.285 -0.979 ----- -0.466 RESID 371 (S): -0.449 -0.171 0.226 -0.052 -1.615 0.178 RESID 372 (V): 3.166 -0.164 -1.744 -0.707 -0.792 0.562 RESID 373 (Y): -2.425 0.132 -1.693 -1.776 0.277 -0.347 RESID 374 (A): -0.151 -0.024 -1.096 -0.728 0.572 -0.700 RESID 375 (G): 0.474 ----- -1.475 -0.963 ----- 0.377 RESID 376 (I): -1.070 0.236 -1.189 -0.012 -0.135 0.256 RESID 377 (L): -1.097 0.141 -1.627 -1.008 -0.176 0.529 RESID 378 (S): -1.984 0.099 -1.310 -1.274 0.201 -0.060 RESID 379 (Y): -3.565 0.023 -1.069 -1.741 -0.704 0.230 RESID 380 (G): -0.617 ----- -2.194 0.057 ----- 0.612 RESID 381 (V): -1.418 -0.074 -1.190 -0.629 -0.426 -0.283 RESID 382 (G): -1.453 ----- -2.441 -0.531 ----- 0.408 RESID 383 (F): -2.263 -0.001 -1.224 1.375 -0.461 0.573 RESID 384 (F): -2.656 0.058 -1.392 -0.907 -0.391 0.269 RESID 385 (L): -2.084 -0.070 -1.813 -1.025 -0.823 0.216 RESID 386 (F): -1.361 -0.126 -2.147 -1.117 -0.988 0.092 RESID 387 (I): -2.315 -0.347 -2.125 -0.297 -0.826 -0.344 RESID 388 (L): -1.514 -0.192 -1.756 -0.780 -0.869 -0.310 RESID 389 (V): -0.018 -0.303 -1.397 1.034 -0.149 0.329 RESID 390 (V): -2.227 -0.304 0.963 -0.220 -0.603 -0.017 RESID 391 (A): 2.286 -0.153 -1.707 -0.271 -0.740 0.303 RESID 392 (A): -1.547 -0.011 -0.722 0.136 -0.198 0.847 RESID 393 (V): -2.328 -0.098 -4.391 -0.597 0.758 0.661 RESID 394 (T): 3.624 -0.279 -1.408 0.477 -1.077 0.226 RESID 395 (L): -1.698 -0.053 -0.432 -0.346 -0.344 -0.070 RESID 396 (C): -4.360 0.013 -2.100 -0.106 0.077 -0.257 RESID 397 (R): -2.083 0.169 -1.980 -1.810 0.287 -0.594 RESID 398 (L): -1.402 0.215 -1.902 -2.223 -0.420 0.082 DATA CS_STAT_INFO N RMS: 2.233 ppm Count: 40 Average Difference: 1.134 +/- 1.948 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 45 Average Difference: 0.023 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 1.539 ppm Count: 41 Average Difference: 1.130 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 0.910 ppm Count: 41 Average Difference: 0.408 +/- 0.823 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 37 Average Difference: 0.805 +/- 1.010 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 40 Average Difference: -0.054 +/- 0.373 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 4.533 -0.036 RESID 358 (P): C 175.369 175.369 176.265 -0.896 RESID 358 (P): CA 62.556 62.556 62.895 -0.339 RESID 358 (P): CB 31.352 31.352 32.284 -0.932 RESID 359 (A): N 123.676 123.676 126.646 -2.970 RESID 359 (A): HA 4.247 4.247 4.507 -0.260 RESID 359 (A): C 177.476 177.476 176.566 0.910 RESID 359 (A): CA 52.308 52.308 51.499 0.809 RESID 359 (A): CB 18.465 18.465 20.473 -2.008 RESID 359 (A): H 8.342 8.342 8.157 0.185 RESID 360 (E): N 119.142 119.142 122.168 -3.026 RESID 360 (E): HA 4.150 4.150 4.593 -0.443 RESID 360 (E): C 176.229 176.229 175.611 0.618 RESID 360 (E): CA 56.903 56.903 56.140 0.763 RESID 360 (E): CB 28.168 28.168 30.781 -2.613 RESID 360 (E): H 8.401 8.401 8.597 -0.196 RESID 361 (E): N 119.676 119.676 123.998 -4.322 RESID 361 (E): HA 4.181 4.181 4.464 -0.283 RESID 361 (E): C 175.868 175.868 174.669 1.199 RESID 361 (E): CA 56.465 56.465 55.679 0.786 RESID 361 (E): CB 28.033 28.033 30.891 -2.858 RESID 361 (E): H 8.303 8.303 8.461 -0.158 RESID 362 (E): N 120.421 120.421 119.481 0.940 RESID 362 (E): HA 4.201 4.201 4.725 -0.524 RESID 362 (E): C 175.757 175.757 175.213 0.544 RESID 362 (E): CA 56.222 56.222 55.931 0.291 RESID 362 (E): CB 28.458 28.458 30.713 -2.255 RESID 362 (E): H 8.058 8.058 8.502 -0.444 RESID 363 (L): N 122.513 122.513 124.258 -1.745 RESID 363 (L): HA 4.234 4.234 4.564 -0.330 RESID 363 (L): C 176.450 176.450 175.264 1.186 RESID 363 (L): CA 56.201 56.201 54.503 1.698 RESID 363 (L): CB 41.301 41.301 43.763 -2.462 RESID 363 (L): H 8.013 8.013 8.466 -0.453 RESID 364 (V): N 119.958 119.958 122.853 -2.895 RESID 364 (V): HA 4.075 4.075 4.396 -0.321 RESID 364 (V): C 175.503 175.503 175.646 -0.143 RESID 364 (V): CA 61.769 61.769 61.655 0.114 RESID 364 (V): CB 32.058 32.058 33.105 -1.047 RESID 364 (V): H 7.888 7.888 8.413 -0.525 RESID 365 (E): N 123.770 123.770 127.156 -3.386 RESID 365 (E): HA 4.221 4.221 4.395 -0.174 RESID 365 (E): C 175.586 175.586 174.959 0.627 RESID 365 (E): CA 55.814 55.814 55.193 0.621 RESID 365 (E): CB 28.917 28.917 30.623 -1.706 RESID 365 (E): H 8.243 8.243 8.315 -0.072 RESID 366 (A): N 124.860 124.860 123.162 1.698 RESID 366 (A): HA 4.251 4.251 4.355 -0.104 RESID 366 (A): C 176.891 176.891 177.041 -0.150 RESID 366 (A): CA 52.288 52.288 52.623 -0.335 RESID 366 (A): CB 17.273 17.273 19.000 -1.728 RESID 366 (A): H 8.172 8.172 8.228 -0.056 RESID 367 (D): N 119.351 119.351 120.993 -1.642 RESID 367 (D): HA 4.541 4.541 4.857 -0.316 RESID 367 (D): C 175.854 175.854 175.176 0.678 RESID 367 (D): CA 54.038 54.038 53.097 0.941 RESID 367 (D): CB 38.722 38.722 43.450 -4.728 RESID 367 (D): H 8.227 8.227 8.323 -0.096 RESID 368 (E): N 120.898 120.898 120.804 0.094 RESID 368 (E): HA 4.221 4.221 4.596 -0.375 RESID 368 (E): C 175.871 175.871 176.250 -0.379 RESID 368 (E): CA 56.153 56.153 55.971 0.182 RESID 368 (E): CB 28.058 28.058 31.319 -3.261 RESID 368 (E): H 8.240 8.240 8.385 -0.145 RESID 369 (A): N 124.052 124.052 122.136 1.916 RESID 369 (A): HA 4.200 4.200 4.557 -0.357 RESID 369 (A): C 177.710 177.710 177.628 0.082 RESID 369 (A): CA 53.025 53.025 52.179 0.846 RESID 369 (A): CB 18.297 18.297 18.824 -0.527 RESID 369 (A): H 8.211 8.211 8.577 -0.366 RESID 370 (G): N 106.939 106.939 107.548 -0.609 RESID 370 (G): C 173.797 173.797 174.185 -0.388 RESID 370 (G): CA 44.925 44.925 44.258 0.667 RESID 370 (G): H 8.260 8.260 7.905 0.355 RESID 371 (S): N 115.674 115.674 116.765 -1.091 RESID 371 (S): HA 4.410 4.410 4.045 0.365 RESID 371 (S): C 175.503 175.503 174.375 1.128 RESID 371 (S): CA 58.354 58.354 58.880 -0.526 RESID 371 (S): CB 63.073 63.073 62.438 0.635 RESID 371 (S): H 8.031 8.031 8.109 -0.078 RESID 372 (V): N 122.743 122.743 118.305 4.438 RESID 372 (V): HA 3.888 3.888 3.834 0.054 RESID 372 (V): C 175.837 175.837 177.677 -1.840 RESID 372 (V): CA 63.667 63.667 65.153 -1.486 RESID 372 (V): CB 31.136 31.136 32.032 -0.896 RESID 372 (V): H 8.395 8.395 7.669 0.726 RESID 373 (Y): N 118.772 118.772 121.489 -2.717 RESID 373 (Y): HA 4.360 4.360 4.222 0.138 RESID 373 (Y): C 175.419 175.419 177.614 -2.195 RESID 373 (Y): CA 58.684 58.684 60.935 -2.251 RESID 373 (Y): CB 37.783 37.783 38.513 -0.730 RESID 373 (Y): H 7.873 7.873 8.147 -0.274 RESID 374 (A): N 121.455 121.455 121.215 0.240 RESID 374 (A): HA 4.033 4.033 4.061 -0.028 RESID 374 (A): C 178.546 178.546 179.393 -0.847 RESID 374 (A): CA 53.955 53.955 54.315 -0.360 RESID 374 (A): CB 18.175 18.175 17.930 0.244 RESID 374 (A): H 7.783 7.783 8.485 -0.702 RESID 375 (G): N 106.616 106.616 105.717 0.899 RESID 375 (G): C 174.516 174.516 175.855 -1.339 RESID 375 (G): CA 45.756 45.756 46.395 -0.639 RESID 375 (G): H 8.163 8.163 7.542 0.621 RESID 376 (I): N 119.238 119.238 121.025 -1.787 RESID 376 (I): HA 4.056 4.056 3.901 0.155 RESID 376 (I): C 176.004 176.004 177.898 -1.894 RESID 376 (I): CA 62.911 62.911 62.917 -0.006 RESID 376 (I): CB 37.656 37.656 37.841 -0.185 RESID 376 (I): H 7.982 7.982 7.981 0.001 RESID 377 (L): N 119.788 119.788 121.155 -1.367 RESID 377 (L): HA 4.084 4.084 3.994 0.090 RESID 377 (L): C 177.108 177.108 178.665 -1.557 RESID 377 (L): CA 56.865 56.865 58.503 -1.638 RESID 377 (L): CB 41.424 41.424 41.289 0.135 RESID 377 (L): H 7.983 7.983 7.543 0.440 RESID 378 (S): N 113.794 113.794 115.105 -1.311 RESID 378 (S): HA 4.142 4.142 4.074 0.068 RESID 378 (S): C 174.985 174.985 176.547 -1.562 RESID 378 (S): CA 60.562 60.562 61.741 -1.179 RESID 378 (S): CB 62.572 62.572 62.580 -0.008 RESID 378 (S): H 7.838 7.838 7.976 -0.138 RESID 379 (Y): N 119.434 119.434 122.971 -3.537 RESID 379 (Y): HA 4.298 4.298 4.312 -0.014 RESID 379 (Y): C 176.968 176.968 178.256 -1.288 RESID 379 (Y): CA 59.807 59.807 61.890 -2.083 RESID 379 (Y): CB 37.722 37.722 38.185 -0.463 RESID 379 (Y): H 7.798 7.798 8.312 -0.514 RESID 380 (G): N 106.495 106.495 106.964 -0.469 RESID 380 (G): C 174.065 174.065 176.497 -2.432 RESID 380 (G): CA 47.252 47.252 47.094 0.158 RESID 380 (G): H 8.423 8.423 7.800 0.623 RESID 381 (V): N 120.614 120.614 121.890 -1.276 RESID 381 (V): HA 3.760 3.760 3.889 -0.129 RESID 381 (V): C 177.040 177.040 178.350 -1.310 RESID 381 (V): CA 66.109 66.109 65.924 0.185 RESID 381 (V): CB 30.894 30.894 30.892 0.002 RESID 381 (V): H 8.408 8.408 8.764 -0.356 RESID 382 (G): N 106.490 106.490 108.275 -1.785 RESID 382 (G): C 173.547 173.547 176.169 -2.622 RESID 382 (G): CA 46.933 46.933 47.496 -0.563 RESID 382 (G): H 8.394 8.394 8.029 0.365 RESID 383 (F): N 120.502 120.502 122.794 -2.292 RESID 383 (F): HA 4.282 4.282 4.305 -0.023 RESID 383 (F): C 175.861 175.861 177.068 -1.207 RESID 383 (F): CA 60.779 60.779 59.353 1.426 RESID 383 (F): CB 38.669 38.669 39.143 -0.474 RESID 383 (F): H 8.500 8.500 7.937 0.563 RESID 384 (F): N 118.012 118.012 120.694 -2.682 RESID 384 (F): HA 4.068 4.068 4.016 0.052 RESID 384 (F): C 175.991 175.991 177.393 -1.402 RESID 384 (F): CA 60.974 60.974 61.892 -0.918 RESID 384 (F): CB 38.513 38.513 38.921 -0.408 RESID 384 (F): H 8.211 8.211 7.946 0.265 RESID 385 (L): N 117.459 117.459 119.526 -2.067 RESID 385 (L): HA 3.841 3.841 3.922 -0.081 RESID 385 (L): C 177.069 177.069 178.875 -1.806 RESID 385 (L): CA 57.403 57.403 58.424 -1.021 RESID 385 (L): CB 40.946 40.946 41.775 -0.829 RESID 385 (L): H 8.428 8.428 8.209 0.219 RESID 386 (F): N 118.179 118.179 119.570 -1.391 RESID 386 (F): HA 3.986 3.986 4.115 -0.129 RESID 386 (F): C 175.574 175.574 177.730 -2.156 RESID 386 (F): CA 60.974 60.974 62.106 -1.133 RESID 386 (F): CB 38.339 38.339 39.331 -0.992 RESID 386 (F): H 8.149 8.149 8.078 0.071 RESID 387 (I): N 117.287 117.287 119.546 -2.259 RESID 387 (I): HA 3.246 3.246 3.598 -0.352 RESID 387 (I): C 175.905 175.905 178.034 -2.129 RESID 387 (I): CA 63.373 63.373 63.676 -0.303 RESID 387 (I): CB 35.754 35.754 36.572 -0.818 RESID 387 (I): H 7.951 7.951 8.301 -0.350 RESID 388 (L): N 119.643 119.643 121.084 -1.441 RESID 388 (L): HA 3.765 3.765 3.937 -0.172 RESID 388 (L): C 177.687 177.687 179.339 -1.652 RESID 388 (L): CA 57.785 57.785 58.723 -0.938 RESID 388 (L): CB 40.930 40.930 41.855 -0.925 RESID 388 (L): H 7.875 7.875 8.060 -0.185 RESID 389 (V): N 117.991 117.991 118.047 -0.056 RESID 389 (V): HA 3.421 3.421 3.635 -0.214 RESID 389 (V): C 176.896 176.896 178.056 -1.160 RESID 389 (V): CA 66.705 66.705 66.267 0.438 RESID 389 (V): CB 30.482 30.482 31.466 -0.984 RESID 389 (V): H 8.040 8.040 7.669 0.371 RESID 390 (V): N 118.708 118.708 120.551 -1.843 RESID 390 (V): HA 3.265 3.265 3.593 -0.328 RESID 390 (V): C 178.707 178.707 177.620 1.087 RESID 390 (V): CA 66.509 66.509 66.555 -0.046 RESID 390 (V): CB 30.439 30.439 31.184 -0.745 RESID 390 (V): H 8.091 8.091 8.030 0.061 RESID 391 (A): N 123.870 123.870 121.492 2.378 RESID 391 (A): HA 3.806 3.806 3.968 -0.162 RESID 391 (A): C 177.586 177.586 179.280 -1.694 RESID 391 (A): CA 55.067 55.067 55.305 -0.238 RESID 391 (A): CB 17.264 17.264 18.017 -0.753 RESID 391 (A): H 8.801 8.801 8.509 0.292 RESID 392 (A): N 119.704 119.704 121.498 -1.794 RESID 392 (A): HA 3.922 3.922 3.946 -0.024 RESID 392 (A): C 178.808 178.808 179.491 -0.683 RESID 392 (A): CA 55.169 55.169 55.015 0.154 RESID 392 (A): CB 18.021 18.021 18.258 -0.237 RESID 392 (A): H 8.491 8.491 7.646 0.845 RESID 393 (V): N 116.061 116.061 118.255 -2.194 RESID 393 (V): HA 3.519 3.519 3.599 -0.080 RESID 393 (V): C 174.066 174.066 178.315 -4.249 RESID 393 (V): CA 66.113 66.113 65.853 0.260 RESID 393 (V): CB 31.613 31.613 30.986 0.627 RESID 393 (V): H 8.479 8.479 7.738 0.741 RESID 394 (T): N 120.638 120.638 116.447 4.191 RESID 394 (T): HA 3.698 3.698 3.860 -0.162 RESID 394 (T): C 175.868 175.868 176.456 -0.588 RESID 394 (T): CA 67.307 67.307 66.885 0.422 RESID 394 (T): CB 67.335 67.335 68.786 -1.451 RESID 394 (T): H 8.414 8.414 7.914 0.500 RESID 395 (L): N 119.786 119.786 119.961 -0.175 RESID 395 (L): HA 4.008 4.008 4.026 -0.018 RESID 395 (L): C 178.210 178.210 178.587 -0.377 RESID 395 (L): CA 57.298 57.298 57.483 -0.185 RESID 395 (L): CB 41.349 41.349 41.947 -0.598 RESID 395 (L): H 8.356 8.356 8.160 0.196 RESID 396 (C): N 114.171 114.171 117.340 -3.169 RESID 396 (C): HA 4.185 4.185 4.175 0.010 RESID 396 (C): C 175.397 175.397 177.083 -1.686 RESID 396 (C): CA 62.032 62.032 62.950 -0.917 RESID 396 (C): CB 26.660 26.660 27.647 -0.987 RESID 396 (C): H 7.907 7.907 8.009 -0.102 RESID 397 (R): N 117.060 117.060 119.991 -2.931 RESID 397 (R): HA 4.327 4.327 4.269 0.058 RESID 397 (R): C 176.077 176.077 177.275 -1.198 RESID 397 (R): CA 55.841 55.841 57.251 -1.410 RESID 397 (R): CB 29.749 29.749 29.423 0.326 RESID 397 (R): H 7.851 7.851 8.348 -0.497 RESID 398 (L): N 118.975 118.975 118.463 0.512 RESID 398 (L): HA 4.332 4.332 4.328 0.004 RESID 398 (L): C 175.424 175.424 176.959 -1.535 RESID 398 (L): CA 54.871 54.871 55.679 -0.808 RESID 398 (L): CB 42.004 42.004 42.497 -0.493 RESID 398 (L): H 7.745 7.745 7.482 0.263 N HA C CA CB H RESID 359 (A): -2.970 -0.260 0.910 0.809 -2.008 0.185 RESID 360 (E): -3.026 -0.443 0.618 0.763 -2.613 -0.196 RESID 361 (E): -4.322 -0.283 1.199 0.786 -2.858 -0.158 RESID 362 (E): 0.940 -0.524 0.544 0.291 -2.255 -0.444 RESID 363 (L): -1.745 -0.330 1.186 1.698 -2.462 -0.453 RESID 364 (V): -2.895 -0.321 -0.143 0.114 -1.047 -0.525 RESID 365 (E): -3.386 -0.174 0.627 0.621 -1.706 -0.072 RESID 366 (A): 1.698 -0.104 -0.150 -0.335 -1.728 -0.056 RESID 367 (D): -1.642 -0.316 0.678 0.941 -4.728 -0.096 RESID 368 (E): 0.094 -0.375 -0.379 0.182 -3.261 -0.145 RESID 369 (A): 1.916 -0.357 0.082 0.846 -0.527 -0.366 RESID 370 (G): -0.609 ----- -0.388 0.667 ----- 0.355 RESID 371 (S): -1.091 0.365 1.128 -0.526 0.635 -0.078 RESID 372 (V): 4.438 0.054 -1.840 -1.486 -0.896 0.726 RESID 373 (Y): -2.717 0.138 -2.195 -2.251 -0.730 -0.274 RESID 374 (A): 0.240 -0.028 -0.847 -0.360 0.244 -0.702 RESID 375 (G): 0.899 ----- -1.339 -0.639 ----- 0.621 RESID 376 (I): -1.787 0.155 -1.894 -0.006 -0.185 0.001 RESID 377 (L): -1.367 0.090 -1.557 -1.638 0.135 0.440 RESID 378 (S): -1.311 0.068 -1.562 -1.179 -0.008 -0.138 RESID 379 (Y): -3.537 -0.014 -1.288 -2.083 -0.463 -0.514 RESID 380 (G): -0.469 ----- -2.432 0.158 ----- 0.623 RESID 381 (V): -1.276 -0.129 -1.310 0.185 0.002 -0.356 RESID 382 (G): -1.785 ----- -2.622 -0.563 ----- 0.365 RESID 383 (F): -2.292 -0.023 -1.207 1.426 -0.474 0.563 RESID 384 (F): -2.682 0.052 -1.402 -0.918 -0.408 0.265 RESID 385 (L): -2.067 -0.081 -1.806 -1.021 -0.829 0.219 RESID 386 (F): -1.391 -0.129 -2.156 -1.133 -0.992 0.071 RESID 387 (I): -2.259 -0.352 -2.129 -0.303 -0.818 -0.350 RESID 388 (L): -1.441 -0.172 -1.652 -0.938 -0.925 -0.185 RESID 389 (V): -0.056 -0.214 -1.160 0.438 -0.984 0.371 RESID 390 (V): -1.843 -0.328 1.087 -0.046 -0.745 0.061 RESID 391 (A): 2.378 -0.162 -1.694 -0.238 -0.753 0.292 RESID 392 (A): -1.794 -0.024 -0.683 0.154 -0.237 0.845 RESID 393 (V): -2.194 -0.080 -4.249 0.260 0.627 0.741 RESID 394 (T): 4.191 -0.162 -0.588 0.422 -1.451 0.500 RESID 395 (L): -0.175 -0.018 -0.377 -0.185 -0.598 0.196 RESID 396 (C): -3.169 0.010 -1.686 -0.917 -0.987 -0.102 RESID 397 (R): -2.931 0.058 -1.198 -1.410 0.326 -0.497 RESID 398 (L): 0.512 0.004 -1.535 -0.808 -0.493 0.263 DATA CS_STAT_INFO N RMS: 2.252 ppm Count: 40 Average Difference: 1.073 +/- 2.006 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 45 Average Difference: 0.086 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 1.503 ppm Count: 41 Average Difference: 0.885 +/- 1.229 ppm DATA CS_STAT_INFO CA RMS: 0.919 ppm Count: 41 Average Difference: 0.209 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 1.500 ppm Count: 37 Average Difference: 1.004 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 40 Average Difference: -0.050 +/- 0.401 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 5.041 -0.544 RESID 358 (P): C 175.369 175.369 176.084 -0.715 RESID 358 (P): CA 62.556 62.556 62.867 -0.311 RESID 358 (P): CB 31.352 31.352 34.026 -2.674 RESID 359 (A): N 123.676 123.676 124.405 -0.729 RESID 359 (A): HA 4.247 4.247 4.508 -0.261 RESID 359 (A): C 177.476 177.476 176.746 0.730 RESID 359 (A): CA 52.308 52.308 51.379 0.929 RESID 359 (A): CB 18.465 18.465 21.042 -2.577 RESID 359 (A): H 8.342 8.342 8.144 0.198 RESID 360 (E): N 119.142 119.142 120.876 -1.734 RESID 360 (E): HA 4.150 4.150 4.387 -0.237 RESID 360 (E): C 176.229 176.229 175.721 0.508 RESID 360 (E): CA 56.903 56.903 56.416 0.487 RESID 360 (E): CB 28.168 28.168 30.506 -2.338 RESID 360 (E): H 8.401 8.401 8.441 -0.040 RESID 361 (E): N 119.676 119.676 122.000 -2.324 RESID 361 (E): HA 4.181 4.181 4.509 -0.328 RESID 361 (E): C 175.868 175.868 176.066 -0.198 RESID 361 (E): CA 56.465 56.465 55.977 0.488 RESID 361 (E): CB 28.033 28.033 30.976 -2.942 RESID 361 (E): H 8.303 8.303 8.534 -0.231 RESID 362 (E): N 120.421 120.421 122.683 -2.262 RESID 362 (E): HA 4.201 4.201 4.258 -0.057 RESID 362 (E): C 175.757 175.757 175.680 0.077 RESID 362 (E): CA 56.222 56.222 56.430 -0.208 RESID 362 (E): CB 28.458 28.458 30.284 -1.825 RESID 362 (E): H 8.058 8.058 8.695 -0.637 RESID 363 (L): N 122.513 122.513 122.235 0.278 RESID 363 (L): HA 4.234 4.234 4.602 -0.368 RESID 363 (L): C 176.450 176.450 175.399 1.051 RESID 363 (L): CA 56.201 56.201 54.472 1.729 RESID 363 (L): CB 41.301 41.301 41.361 -0.060 RESID 363 (L): H 8.013 8.013 8.311 -0.298 RESID 364 (V): N 119.958 119.958 125.359 -5.401 RESID 364 (V): HA 4.075 4.075 4.285 -0.210 RESID 364 (V): C 175.503 175.503 175.229 0.274 RESID 364 (V): CA 61.769 61.769 60.755 1.014 RESID 364 (V): CB 32.058 32.058 35.201 -3.143 RESID 364 (V): H 7.888 7.888 8.226 -0.338 RESID 365 (E): N 123.770 123.770 124.712 -0.942 RESID 365 (E): HA 4.221 4.221 4.699 -0.478 RESID 365 (E): C 175.586 175.586 175.649 -0.063 RESID 365 (E): CA 55.814 55.814 55.863 -0.049 RESID 365 (E): CB 28.917 28.917 30.030 -1.113 RESID 365 (E): H 8.243 8.243 8.718 -0.475 RESID 366 (A): N 124.860 124.860 127.385 -2.525 RESID 366 (A): HA 4.251 4.251 4.373 -0.122 RESID 366 (A): C 176.891 176.891 175.806 1.085 RESID 366 (A): CA 52.288 52.288 51.556 0.732 RESID 366 (A): CB 17.273 17.273 20.425 -3.152 RESID 366 (A): H 8.172 8.172 8.418 -0.246 RESID 367 (D): N 119.351 119.351 122.067 -2.716 RESID 367 (D): HA 4.541 4.541 4.906 -0.365 RESID 367 (D): C 175.854 175.854 175.457 0.397 RESID 367 (D): CA 54.038 54.038 54.408 -0.371 RESID 367 (D): CB 38.722 38.722 41.217 -2.494 RESID 367 (D): H 8.227 8.227 8.470 -0.243 RESID 368 (E): N 120.898 120.898 122.596 -1.698 RESID 368 (E): HA 4.221 4.221 4.385 -0.164 RESID 368 (E): C 175.871 175.871 174.744 1.127 RESID 368 (E): CA 56.153 56.153 56.092 0.062 RESID 368 (E): CB 28.058 28.058 32.197 -4.139 RESID 368 (E): H 8.240 8.240 8.258 -0.018 RESID 369 (A): N 124.052 124.052 125.264 -1.212 RESID 369 (A): HA 4.200 4.200 4.252 -0.052 RESID 369 (A): C 177.710 177.710 176.920 0.790 RESID 369 (A): CA 53.025 53.025 53.656 -0.631 RESID 369 (A): CB 18.297 18.297 18.114 0.183 RESID 369 (A): H 8.211 8.211 8.553 -0.342 RESID 370 (G): N 106.939 106.939 111.437 -4.498 RESID 370 (G): C 173.797 173.797 175.231 -1.434 RESID 370 (G): CA 44.925 44.925 46.131 -1.206 RESID 370 (G): H 8.260 8.260 8.384 -0.124 RESID 371 (S): N 115.674 115.674 117.472 -1.798 RESID 371 (S): HA 4.410 4.410 4.783 -0.373 RESID 371 (S): C 175.503 175.503 175.430 0.073 RESID 371 (S): CA 58.354 58.354 58.735 -0.381 RESID 371 (S): CB 63.073 63.073 64.375 -1.302 RESID 371 (S): H 8.031 8.031 8.286 -0.255 RESID 372 (V): N 122.743 122.743 121.177 1.566 RESID 372 (V): HA 3.888 3.888 3.987 -0.099 RESID 372 (V): C 175.837 175.837 177.567 -1.730 RESID 372 (V): CA 63.667 63.667 64.457 -0.790 RESID 372 (V): CB 31.136 31.136 32.181 -1.045 RESID 372 (V): H 8.395 8.395 7.739 0.656 RESID 373 (Y): N 118.772 118.772 121.142 -2.370 RESID 373 (Y): HA 4.360 4.360 4.211 0.149 RESID 373 (Y): C 175.419 175.419 177.170 -1.751 RESID 373 (Y): CA 58.684 58.684 60.771 -2.087 RESID 373 (Y): CB 37.783 37.783 38.247 -0.464 RESID 373 (Y): H 7.873 7.873 8.431 -0.558 RESID 374 (A): N 121.455 121.455 121.996 -0.541 RESID 374 (A): HA 4.033 4.033 4.009 0.024 RESID 374 (A): C 178.546 178.546 179.665 -1.119 RESID 374 (A): CA 53.955 53.955 54.742 -0.787 RESID 374 (A): CB 18.175 18.175 17.866 0.309 RESID 374 (A): H 7.783 7.783 8.367 -0.584 RESID 375 (G): N 106.616 106.616 106.158 0.458 RESID 375 (G): C 174.516 174.516 176.062 -1.546 RESID 375 (G): CA 45.756 45.756 46.768 -1.012 RESID 375 (G): H 8.163 8.163 7.723 0.440 RESID 376 (I): N 119.238 119.238 120.211 -0.973 RESID 376 (I): HA 4.056 4.056 3.853 0.203 RESID 376 (I): C 176.004 176.004 177.434 -1.430 RESID 376 (I): CA 62.911 62.911 63.116 -0.205 RESID 376 (I): CB 37.656 37.656 37.917 -0.261 RESID 376 (I): H 7.982 7.982 8.073 -0.091 RESID 377 (L): N 119.788 119.788 120.863 -1.075 RESID 377 (L): HA 4.084 4.084 4.050 0.034 RESID 377 (L): C 177.108 177.108 178.705 -1.597 RESID 377 (L): CA 56.865 56.865 57.961 -1.096 RESID 377 (L): CB 41.424 41.424 41.681 -0.257 RESID 377 (L): H 7.983 7.983 7.594 0.389 RESID 378 (S): N 113.794 113.794 115.363 -1.569 RESID 378 (S): HA 4.142 4.142 4.034 0.108 RESID 378 (S): C 174.985 174.985 176.380 -1.395 RESID 378 (S): CA 60.562 60.562 61.661 -1.099 RESID 378 (S): CB 62.572 62.572 62.890 -0.318 RESID 378 (S): H 7.838 7.838 7.939 -0.101 RESID 379 (Y): N 119.434 119.434 122.862 -3.428 RESID 379 (Y): HA 4.298 4.298 4.311 -0.013 RESID 379 (Y): C 176.968 176.968 178.144 -1.176 RESID 379 (Y): CA 59.807 59.807 61.743 -1.936 RESID 379 (Y): CB 37.722 37.722 38.201 -0.479 RESID 379 (Y): H 7.798 7.798 7.704 0.094 RESID 380 (G): N 106.495 106.495 106.946 -0.451 RESID 380 (G): C 174.065 174.065 176.491 -2.426 RESID 380 (G): CA 47.252 47.252 47.084 0.168 RESID 380 (G): H 8.423 8.423 7.816 0.607 RESID 381 (V): N 120.614 120.614 121.899 -1.285 RESID 381 (V): HA 3.760 3.760 3.888 -0.128 RESID 381 (V): C 177.040 177.040 178.354 -1.314 RESID 381 (V): CA 66.109 66.109 65.907 0.202 RESID 381 (V): CB 30.894 30.894 30.895 -0.001 RESID 381 (V): H 8.408 8.408 8.778 -0.370 RESID 382 (G): N 106.490 106.490 108.284 -1.794 RESID 382 (G): C 173.547 173.547 176.167 -2.620 RESID 382 (G): CA 46.933 46.933 47.499 -0.566 RESID 382 (G): H 8.394 8.394 8.027 0.367 RESID 383 (F): N 120.502 120.502 122.798 -2.296 RESID 383 (F): HA 4.282 4.282 4.304 -0.022 RESID 383 (F): C 175.861 175.861 177.073 -1.212 RESID 383 (F): CA 60.779 60.779 59.384 1.395 RESID 383 (F): CB 38.669 38.669 39.142 -0.473 RESID 383 (F): H 8.500 8.500 7.939 0.561 RESID 384 (F): N 118.012 118.012 120.709 -2.697 RESID 384 (F): HA 4.068 4.068 4.015 0.053 RESID 384 (F): C 175.991 175.991 177.390 -1.399 RESID 384 (F): CA 60.974 60.974 61.868 -0.894 RESID 384 (F): CB 38.513 38.513 38.949 -0.436 RESID 384 (F): H 8.211 8.211 7.932 0.279 RESID 385 (L): N 117.459 117.459 119.394 -1.935 RESID 385 (L): HA 3.841 3.841 3.925 -0.084 RESID 385 (L): C 177.069 177.069 178.916 -1.847 RESID 385 (L): CA 57.403 57.403 58.329 -0.926 RESID 385 (L): CB 40.946 40.946 41.639 -0.693 RESID 385 (L): H 8.428 8.428 8.201 0.227 RESID 386 (F): N 118.179 118.179 119.613 -1.434 RESID 386 (F): HA 3.986 3.986 4.120 -0.134 RESID 386 (F): C 175.574 175.574 177.739 -2.165 RESID 386 (F): CA 60.974 60.974 62.116 -1.142 RESID 386 (F): CB 38.339 38.339 39.357 -1.018 RESID 386 (F): H 8.149 8.149 8.091 0.058 RESID 387 (I): N 117.287 117.287 119.549 -2.262 RESID 387 (I): HA 3.246 3.246 3.599 -0.353 RESID 387 (I): C 175.905 175.905 178.028 -2.123 RESID 387 (I): CA 63.373 63.373 63.678 -0.305 RESID 387 (I): CB 35.754 35.754 36.576 -0.822 RESID 387 (I): H 7.951 7.951 8.299 -0.348 RESID 388 (L): N 119.643 119.643 121.213 -1.570 RESID 388 (L): HA 3.765 3.765 3.945 -0.180 RESID 388 (L): C 177.687 177.687 179.358 -1.671 RESID 388 (L): CA 57.785 57.785 58.632 -0.847 RESID 388 (L): CB 40.930 40.930 41.810 -0.880 RESID 388 (L): H 7.875 7.875 8.095 -0.220 RESID 389 (V): N 117.991 117.991 118.371 -0.380 RESID 389 (V): HA 3.421 3.421 3.692 -0.271 RESID 389 (V): C 176.896 176.896 177.984 -1.088 RESID 389 (V): CA 66.705 66.705 66.479 0.226 RESID 389 (V): CB 30.482 30.482 31.238 -0.756 RESID 389 (V): H 8.040 8.040 7.666 0.374 RESID 390 (V): N 118.708 118.708 120.943 -2.235 RESID 390 (V): HA 3.265 3.265 3.599 -0.334 RESID 390 (V): C 178.707 178.707 177.432 1.275 RESID 390 (V): CA 66.509 66.509 65.908 0.601 RESID 390 (V): CB 30.439 30.439 31.078 -0.639 RESID 390 (V): H 8.091 8.091 7.997 0.094 RESID 391 (A): N 123.870 123.870 121.551 2.319 RESID 391 (A): HA 3.806 3.806 3.960 -0.154 RESID 391 (A): C 177.586 177.586 179.410 -1.824 RESID 391 (A): CA 55.067 55.067 55.378 -0.311 RESID 391 (A): CB 17.264 17.264 17.871 -0.607 RESID 391 (A): H 8.801 8.801 8.446 0.355 RESID 392 (A): N 119.704 119.704 121.057 -1.353 RESID 392 (A): HA 3.922 3.922 3.935 -0.013 RESID 392 (A): C 178.808 178.808 179.610 -0.802 RESID 392 (A): CA 55.169 55.169 55.019 0.150 RESID 392 (A): CB 18.021 18.021 18.211 -0.190 RESID 392 (A): H 8.491 8.491 7.636 0.855 RESID 393 (V): N 116.061 116.061 118.063 -2.002 RESID 393 (V): HA 3.519 3.519 3.536 -0.017 RESID 393 (V): C 174.066 174.066 178.275 -4.209 RESID 393 (V): CA 66.113 66.113 67.215 -1.102 RESID 393 (V): CB 31.613 31.613 31.347 0.266 RESID 393 (V): H 8.479 8.479 7.762 0.717 RESID 394 (T): N 120.638 120.638 117.053 3.585 RESID 394 (T): HA 3.698 3.698 3.907 -0.209 RESID 394 (T): C 175.868 175.868 177.105 -1.237 RESID 394 (T): CA 67.307 67.307 67.025 0.282 RESID 394 (T): CB 67.335 67.335 68.714 -1.379 RESID 394 (T): H 8.414 8.414 8.302 0.112 RESID 395 (L): N 119.786 119.786 121.334 -1.548 RESID 395 (L): HA 4.008 4.008 4.055 -0.047 RESID 395 (L): C 178.210 178.210 178.637 -0.427 RESID 395 (L): CA 57.298 57.298 57.532 -0.235 RESID 395 (L): CB 41.349 41.349 41.870 -0.521 RESID 395 (L): H 8.356 8.356 8.317 0.039 RESID 396 (C): N 114.171 114.171 117.549 -3.378 RESID 396 (C): HA 4.185 4.185 4.167 0.018 RESID 396 (C): C 175.397 175.397 177.319 -1.922 RESID 396 (C): CA 62.032 62.032 62.505 -0.473 RESID 396 (C): CB 26.660 26.660 27.240 -0.580 RESID 396 (C): H 7.907 7.907 7.991 -0.084 RESID 397 (R): N 117.060 117.060 119.551 -2.491 RESID 397 (R): HA 4.327 4.327 4.129 0.198 RESID 397 (R): C 176.077 176.077 177.814 -1.737 RESID 397 (R): CA 55.841 55.841 58.036 -2.195 RESID 397 (R): CB 29.749 29.749 29.517 0.232 RESID 397 (R): H 7.851 7.851 8.464 -0.613 RESID 398 (L): N 118.975 118.975 120.291 -1.316 RESID 398 (L): HA 4.332 4.332 4.175 0.157 RESID 398 (L): C 175.424 175.424 177.236 -1.812 RESID 398 (L): CA 54.871 54.871 56.570 -1.699 RESID 398 (L): CB 42.004 42.004 42.333 -0.329 RESID 398 (L): H 7.745 7.745 7.591 0.154 N HA C CA CB H RESID 359 (A): -0.729 -0.261 0.730 0.929 -2.577 0.198 RESID 360 (E): -1.734 -0.237 0.508 0.487 -2.338 -0.040 RESID 361 (E): -2.324 -0.328 -0.198 0.488 -2.942 -0.231 RESID 362 (E): -2.262 -0.057 0.077 -0.208 -1.825 -0.637 RESID 363 (L): 0.278 -0.368 1.051 1.729 -0.060 -0.298 RESID 364 (V): -5.401 -0.210 0.274 1.014 -3.143 -0.338 RESID 365 (E): -0.942 -0.478 -0.063 -0.049 -1.113 -0.475 RESID 366 (A): -2.525 -0.122 1.085 0.732 -3.152 -0.246 RESID 367 (D): -2.716 -0.365 0.397 -0.371 -2.494 -0.243 RESID 368 (E): -1.698 -0.164 1.127 0.062 -4.139 -0.018 RESID 369 (A): -1.212 -0.052 0.790 -0.631 0.183 -0.342 RESID 370 (G): -4.498 ----- -1.434 -1.206 ----- -0.124 RESID 371 (S): -1.798 -0.373 0.073 -0.381 -1.302 -0.255 RESID 372 (V): 1.566 -0.099 -1.730 -0.790 -1.045 0.656 RESID 373 (Y): -2.370 0.149 -1.751 -2.087 -0.464 -0.558 RESID 374 (A): -0.541 0.024 -1.119 -0.787 0.309 -0.584 RESID 375 (G): 0.458 ----- -1.546 -1.012 ----- 0.440 RESID 376 (I): -0.973 0.203 -1.430 -0.205 -0.261 -0.091 RESID 377 (L): -1.075 0.034 -1.597 -1.096 -0.257 0.389 RESID 378 (S): -1.569 0.108 -1.395 -1.099 -0.318 -0.101 RESID 379 (Y): -3.428 -0.013 -1.176 -1.936 -0.479 0.094 RESID 380 (G): -0.451 ----- -2.426 0.168 ----- 0.607 RESID 381 (V): -1.285 -0.128 -1.314 0.202 -0.001 -0.370 RESID 382 (G): -1.794 ----- -2.620 -0.566 ----- 0.367 RESID 383 (F): -2.296 -0.022 -1.212 1.395 -0.473 0.561 RESID 384 (F): -2.697 0.053 -1.399 -0.894 -0.436 0.279 RESID 385 (L): -1.935 -0.084 -1.847 -0.926 -0.693 0.227 RESID 386 (F): -1.434 -0.134 -2.165 -1.142 -1.018 0.058 RESID 387 (I): -2.262 -0.353 -2.123 -0.305 -0.822 -0.348 RESID 388 (L): -1.570 -0.180 -1.671 -0.847 -0.880 -0.220 RESID 389 (V): -0.380 -0.271 -1.088 0.226 -0.756 0.374 RESID 390 (V): -2.235 -0.334 1.275 0.601 -0.639 0.094 RESID 391 (A): 2.319 -0.154 -1.824 -0.311 -0.607 0.355 RESID 392 (A): -1.353 -0.013 -0.802 0.150 -0.190 0.855 RESID 393 (V): -2.002 -0.017 -4.209 -1.102 0.266 0.717 RESID 394 (T): 3.585 -0.209 -1.237 0.282 -1.379 0.112 RESID 395 (L): -1.548 -0.047 -0.427 -0.235 -0.521 0.039 RESID 396 (C): -3.378 0.018 -1.922 -0.473 -0.580 -0.084 RESID 397 (R): -2.491 0.198 -1.737 -2.195 0.232 -0.613 RESID 398 (L): -1.316 0.157 -1.812 -1.699 -0.329 0.154 DATA CS_STAT_INFO N RMS: 2.194 ppm Count: 40 Average Difference: 1.500 +/- 1.622 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 45 Average Difference: 0.078 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 1.522 ppm Count: 41 Average Difference: 0.942 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 41 Average Difference: 0.351 +/- 0.892 ppm DATA CS_STAT_INFO CB RMS: 1.531 ppm Count: 37 Average Difference: 1.052 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 40 Average Difference: -0.009 +/- 0.389 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 5.134 -0.637 RESID 358 (P): C 175.369 175.369 176.036 -0.667 RESID 358 (P): CA 62.556 62.556 62.688 -0.132 RESID 358 (P): CB 31.352 31.352 33.453 -2.101 RESID 359 (A): N 123.676 123.676 121.152 2.524 RESID 359 (A): HA 4.247 4.247 4.940 -0.693 RESID 359 (A): C 177.476 177.476 176.244 1.232 RESID 359 (A): CA 52.308 52.308 51.563 0.745 RESID 359 (A): CB 18.465 18.465 21.314 -2.849 RESID 359 (A): H 8.342 8.342 8.655 -0.313 RESID 360 (E): N 119.142 119.142 119.380 -0.238 RESID 360 (E): HA 4.150 4.150 4.703 -0.553 RESID 360 (E): C 176.229 176.229 175.063 1.166 RESID 360 (E): CA 56.903 56.903 55.752 1.151 RESID 360 (E): CB 28.168 28.168 32.861 -4.693 RESID 360 (E): H 8.401 8.401 8.904 -0.503 RESID 361 (E): N 119.676 119.676 120.824 -1.148 RESID 361 (E): HA 4.181 4.181 4.587 -0.406 RESID 361 (E): C 175.868 175.868 175.232 0.636 RESID 361 (E): CA 56.465 56.465 55.699 0.766 RESID 361 (E): CB 28.033 28.033 31.007 -2.974 RESID 361 (E): H 8.303 8.303 8.493 -0.190 RESID 362 (E): N 120.421 120.421 121.615 -1.194 RESID 362 (E): HA 4.201 4.201 4.843 -0.642 RESID 362 (E): C 175.757 175.757 175.339 0.418 RESID 362 (E): CA 56.222 56.222 56.079 0.143 RESID 362 (E): CB 28.458 28.458 30.573 -2.115 RESID 362 (E): H 8.058 8.058 8.522 -0.464 RESID 363 (L): N 122.513 122.513 120.990 1.523 RESID 363 (L): HA 4.234 4.234 4.785 -0.551 RESID 363 (L): C 176.450 176.450 175.133 1.317 RESID 363 (L): CA 56.201 56.201 54.305 1.896 RESID 363 (L): CB 41.301 41.301 43.008 -1.708 RESID 363 (L): H 8.013 8.013 8.154 -0.141 RESID 364 (V): N 119.958 119.958 121.447 -1.489 RESID 364 (V): HA 4.075 4.075 4.579 -0.504 RESID 364 (V): C 175.503 175.503 174.733 0.770 RESID 364 (V): CA 61.769 61.769 62.224 -0.455 RESID 364 (V): CB 32.058 32.058 33.475 -1.417 RESID 364 (V): H 7.888 7.888 8.287 -0.399 RESID 365 (E): N 123.770 123.770 126.068 -2.298 RESID 365 (E): HA 4.221 4.221 4.495 -0.274 RESID 365 (E): C 175.586 175.586 174.748 0.838 RESID 365 (E): CA 55.814 55.814 55.221 0.592 RESID 365 (E): CB 28.917 28.917 30.508 -1.591 RESID 365 (E): H 8.243 8.243 8.429 -0.186 RESID 366 (A): N 124.860 124.860 123.734 1.126 RESID 366 (A): HA 4.251 4.251 4.458 -0.207 RESID 366 (A): C 176.891 176.891 176.431 0.460 RESID 366 (A): CA 52.288 52.288 53.462 -1.174 RESID 366 (A): CB 17.273 17.273 19.152 -1.879 RESID 366 (A): H 8.172 8.172 8.677 -0.505 RESID 367 (D): N 119.351 119.351 121.056 -1.705 RESID 367 (D): HA 4.541 4.541 4.744 -0.203 RESID 367 (D): C 175.854 175.854 176.035 -0.181 RESID 367 (D): CA 54.038 54.038 53.333 0.705 RESID 367 (D): CB 38.722 38.722 42.981 -4.259 RESID 367 (D): H 8.227 8.227 8.172 0.055 RESID 368 (E): N 120.898 120.898 119.122 1.776 RESID 368 (E): HA 4.221 4.221 4.331 -0.110 RESID 368 (E): C 175.871 175.871 175.867 0.004 RESID 368 (E): CA 56.153 56.153 56.355 -0.202 RESID 368 (E): CB 28.058 28.058 29.983 -1.925 RESID 368 (E): H 8.240 8.240 8.348 -0.108 RESID 369 (A): N 124.052 124.052 120.799 3.253 RESID 369 (A): HA 4.200 4.200 4.393 -0.193 RESID 369 (A): C 177.710 177.710 177.622 0.088 RESID 369 (A): CA 53.025 53.025 51.733 1.292 RESID 369 (A): CB 18.297 18.297 18.821 -0.524 RESID 369 (A): H 8.211 8.211 8.420 -0.209 RESID 370 (G): N 106.939 106.939 107.426 -0.487 RESID 370 (G): C 173.797 173.797 174.277 -0.480 RESID 370 (G): CA 44.925 44.925 44.391 0.534 RESID 370 (G): H 8.260 8.260 7.939 0.321 RESID 371 (S): N 115.674 115.674 118.310 -2.636 RESID 371 (S): HA 4.410 4.410 4.111 0.299 RESID 371 (S): C 175.503 175.503 173.892 1.611 RESID 371 (S): CA 58.354 58.354 59.102 -0.748 RESID 371 (S): CB 63.073 63.073 62.453 0.620 RESID 371 (S): H 8.031 8.031 8.050 -0.019 RESID 372 (V): N 122.743 122.743 117.421 5.322 RESID 372 (V): HA 3.888 3.888 3.949 -0.061 RESID 372 (V): C 175.837 175.837 178.015 -2.178 RESID 372 (V): CA 63.667 63.667 64.189 -0.522 RESID 372 (V): CB 31.136 31.136 32.026 -0.890 RESID 372 (V): H 8.395 8.395 7.829 0.566 RESID 373 (Y): N 118.772 118.772 121.757 -2.985 RESID 373 (Y): HA 4.360 4.360 4.282 0.078 RESID 373 (Y): C 175.419 175.419 177.195 -1.776 RESID 373 (Y): CA 58.684 58.684 60.246 -1.562 RESID 373 (Y): CB 37.783 37.783 37.614 0.169 RESID 373 (Y): H 7.873 7.873 8.344 -0.471 RESID 374 (A): N 121.455 121.455 121.303 0.152 RESID 374 (A): HA 4.033 4.033 4.158 -0.125 RESID 374 (A): C 178.546 178.546 179.442 -0.896 RESID 374 (A): CA 53.955 53.955 54.381 -0.426 RESID 374 (A): CB 18.175 18.175 17.709 0.466 RESID 374 (A): H 7.783 7.783 8.473 -0.690 RESID 375 (G): N 106.616 106.616 106.011 0.605 RESID 375 (G): C 174.516 174.516 175.877 -1.361 RESID 375 (G): CA 45.756 45.756 46.654 -0.898 RESID 375 (G): H 8.163 8.163 7.606 0.557 RESID 376 (I): N 119.238 119.238 120.749 -1.511 RESID 376 (I): HA 4.056 4.056 3.878 0.178 RESID 376 (I): C 176.004 176.004 177.020 -1.016 RESID 376 (I): CA 62.911 62.911 62.762 0.149 RESID 376 (I): CB 37.656 37.656 37.825 -0.169 RESID 376 (I): H 7.982 7.982 7.435 0.547 RESID 377 (L): N 119.788 119.788 120.730 -0.942 RESID 377 (L): HA 4.084 4.084 3.929 0.155 RESID 377 (L): C 177.108 177.108 178.678 -1.570 RESID 377 (L): CA 56.865 56.865 57.987 -1.122 RESID 377 (L): CB 41.424 41.424 41.618 -0.195 RESID 377 (L): H 7.983 7.983 7.454 0.529 RESID 378 (S): N 113.794 113.794 115.504 -1.710 RESID 378 (S): HA 4.142 4.142 4.015 0.127 RESID 378 (S): C 174.985 174.985 176.339 -1.354 RESID 378 (S): CA 60.562 60.562 61.951 -1.389 RESID 378 (S): CB 62.572 62.572 62.785 -0.213 RESID 378 (S): H 7.838 7.838 7.922 -0.084 RESID 379 (Y): N 119.434 119.434 123.131 -3.697 RESID 379 (Y): HA 4.298 4.298 4.254 0.044 RESID 379 (Y): C 176.968 176.968 178.110 -1.142 RESID 379 (Y): CA 59.807 59.807 61.362 -1.555 RESID 379 (Y): CB 37.722 37.722 38.425 -0.703 RESID 379 (Y): H 7.798 7.798 7.593 0.205 RESID 380 (G): N 106.495 106.495 107.021 -0.526 RESID 380 (G): C 174.065 174.065 176.325 -2.260 RESID 380 (G): CA 47.252 47.252 46.991 0.261 RESID 380 (G): H 8.423 8.423 7.754 0.669 RESID 381 (V): N 120.614 120.614 122.028 -1.414 RESID 381 (V): HA 3.760 3.760 3.720 0.040 RESID 381 (V): C 177.040 177.040 177.980 -0.940 RESID 381 (V): CA 66.109 66.109 66.324 -0.215 RESID 381 (V): CB 30.894 30.894 31.504 -0.610 RESID 381 (V): H 8.408 8.408 8.796 -0.388 RESID 382 (G): N 106.490 106.490 108.044 -1.554 RESID 382 (G): C 173.547 173.547 176.028 -2.481 RESID 382 (G): CA 46.933 46.933 47.423 -0.490 RESID 382 (G): H 8.394 8.394 8.037 0.357 RESID 383 (F): N 120.502 120.502 122.786 -2.284 RESID 383 (F): HA 4.282 4.282 4.278 0.004 RESID 383 (F): C 175.861 175.861 177.092 -1.231 RESID 383 (F): CA 60.779 60.779 59.370 1.409 RESID 383 (F): CB 38.669 38.669 39.111 -0.442 RESID 383 (F): H 8.500 8.500 7.925 0.575 RESID 384 (F): N 118.012 118.012 120.664 -2.652 RESID 384 (F): HA 4.068 4.068 4.001 0.067 RESID 384 (F): C 175.991 175.991 177.355 -1.364 RESID 384 (F): CA 60.974 60.974 61.897 -0.923 RESID 384 (F): CB 38.513 38.513 38.907 -0.394 RESID 384 (F): H 8.211 8.211 7.984 0.227 RESID 385 (L): N 117.459 117.459 119.534 -2.075 RESID 385 (L): HA 3.841 3.841 3.909 -0.068 RESID 385 (L): C 177.069 177.069 178.906 -1.837 RESID 385 (L): CA 57.403 57.403 58.451 -1.048 RESID 385 (L): CB 40.946 40.946 41.693 -0.747 RESID 385 (L): H 8.428 8.428 8.197 0.231 RESID 386 (F): N 118.179 118.179 119.501 -1.322 RESID 386 (F): HA 3.986 3.986 4.119 -0.133 RESID 386 (F): C 175.574 175.574 177.711 -2.137 RESID 386 (F): CA 60.974 60.974 62.091 -1.117 RESID 386 (F): CB 38.339 38.339 39.346 -1.007 RESID 386 (F): H 8.149 8.149 8.049 0.100 RESID 387 (I): N 117.287 117.287 119.685 -2.398 RESID 387 (I): HA 3.246 3.246 3.591 -0.345 RESID 387 (I): C 175.905 175.905 178.028 -2.123 RESID 387 (I): CA 63.373 63.373 63.689 -0.316 RESID 387 (I): CB 35.754 35.754 36.594 -0.840 RESID 387 (I): H 7.951 7.951 8.289 -0.338 RESID 388 (L): N 119.643 119.643 121.026 -1.383 RESID 388 (L): HA 3.765 3.765 3.945 -0.180 RESID 388 (L): C 177.687 177.687 179.443 -1.756 RESID 388 (L): CA 57.785 57.785 58.628 -0.843 RESID 388 (L): CB 40.930 40.930 41.816 -0.886 RESID 388 (L): H 7.875 7.875 8.207 -0.332 RESID 389 (V): N 117.991 117.991 118.011 -0.020 RESID 389 (V): HA 3.421 3.421 3.674 -0.253 RESID 389 (V): C 176.896 176.896 178.166 -1.270 RESID 389 (V): CA 66.705 66.705 66.353 0.352 RESID 389 (V): CB 30.482 30.482 31.111 -0.629 RESID 389 (V): H 8.040 8.040 7.693 0.347 RESID 390 (V): N 118.708 118.708 120.789 -2.081 RESID 390 (V): HA 3.265 3.265 3.576 -0.311 RESID 390 (V): C 178.707 178.707 177.753 0.954 RESID 390 (V): CA 66.509 66.509 66.721 -0.212 RESID 390 (V): CB 30.439 30.439 31.085 -0.647 RESID 390 (V): H 8.091 8.091 8.098 -0.007 RESID 391 (A): N 123.870 123.870 121.335 2.535 RESID 391 (A): HA 3.806 3.806 3.975 -0.169 RESID 391 (A): C 177.586 177.586 179.258 -1.672 RESID 391 (A): CA 55.067 55.067 55.238 -0.171 RESID 391 (A): CB 17.264 17.264 18.029 -0.765 RESID 391 (A): H 8.801 8.801 8.502 0.299 RESID 392 (A): N 119.704 119.704 121.670 -1.966 RESID 392 (A): HA 3.922 3.922 3.946 -0.024 RESID 392 (A): C 178.808 178.808 179.590 -0.782 RESID 392 (A): CA 55.169 55.169 54.970 0.199 RESID 392 (A): CB 18.021 18.021 18.245 -0.224 RESID 392 (A): H 8.491 8.491 7.639 0.852 RESID 393 (V): N 116.061 116.061 118.507 -2.446 RESID 393 (V): HA 3.519 3.519 3.473 0.046 RESID 393 (V): C 174.066 174.066 178.343 -4.277 RESID 393 (V): CA 66.113 66.113 67.283 -1.170 RESID 393 (V): CB 31.613 31.613 31.628 -0.015 RESID 393 (V): H 8.479 8.479 7.761 0.718 RESID 394 (T): N 120.638 120.638 116.352 4.286 RESID 394 (T): HA 3.698 3.698 3.873 -0.175 RESID 394 (T): C 175.868 175.868 176.622 -0.754 RESID 394 (T): CA 67.307 67.307 66.856 0.451 RESID 394 (T): CB 67.335 67.335 68.734 -1.399 RESID 394 (T): H 8.414 8.414 7.804 0.610 RESID 395 (L): N 119.786 119.786 120.612 -0.826 RESID 395 (L): HA 4.008 4.008 4.041 -0.033 RESID 395 (L): C 178.210 178.210 179.114 -0.904 RESID 395 (L): CA 57.298 57.298 57.760 -0.462 RESID 395 (L): CB 41.349 41.349 41.701 -0.352 RESID 395 (L): H 8.356 8.356 8.358 -0.002 RESID 396 (C): N 114.171 114.171 117.550 -3.379 RESID 396 (C): HA 4.185 4.185 4.157 0.028 RESID 396 (C): C 175.397 175.397 177.153 -1.756 RESID 396 (C): CA 62.032 62.032 62.911 -0.879 RESID 396 (C): CB 26.660 26.660 27.470 -0.810 RESID 396 (C): H 7.907 7.907 8.096 -0.189 RESID 397 (R): N 117.060 117.060 118.780 -1.720 RESID 397 (R): HA 4.327 4.327 4.339 -0.012 RESID 397 (R): C 176.077 176.077 177.428 -1.351 RESID 397 (R): CA 55.841 55.841 56.489 -0.648 RESID 397 (R): CB 29.749 29.749 29.392 0.357 RESID 397 (R): H 7.851 7.851 8.358 -0.507 RESID 398 (L): N 118.975 118.975 118.999 -0.024 RESID 398 (L): HA 4.332 4.332 4.296 0.036 RESID 398 (L): C 175.424 175.424 177.167 -1.743 RESID 398 (L): CA 54.871 54.871 55.877 -1.006 RESID 398 (L): CB 42.004 42.004 42.437 -0.433 RESID 398 (L): H 7.745 7.745 7.476 0.269 N HA C CA CB H RESID 359 (A): 2.524 -0.693 1.232 0.745 -2.849 -0.313 RESID 360 (E): -0.238 -0.553 1.166 1.151 -4.693 -0.503 RESID 361 (E): -1.148 -0.406 0.636 0.766 -2.974 -0.190 RESID 362 (E): -1.194 -0.642 0.418 0.143 -2.115 -0.464 RESID 363 (L): 1.523 -0.551 1.317 1.896 -1.708 -0.141 RESID 364 (V): -1.489 -0.504 0.770 -0.455 -1.417 -0.399 RESID 365 (E): -2.298 -0.274 0.838 0.592 -1.591 -0.186 RESID 366 (A): 1.126 -0.207 0.460 -1.174 -1.879 -0.505 RESID 367 (D): -1.705 -0.203 -0.181 0.705 -4.259 0.055 RESID 368 (E): 1.776 -0.110 0.004 -0.202 -1.925 -0.108 RESID 369 (A): 3.253 -0.193 0.088 1.292 -0.524 -0.209 RESID 370 (G): -0.487 ----- -0.480 0.534 ----- 0.321 RESID 371 (S): -2.636 0.299 1.611 -0.748 0.620 -0.019 RESID 372 (V): 5.322 -0.061 -2.178 -0.522 -0.890 0.566 RESID 373 (Y): -2.985 0.078 -1.776 -1.562 0.169 -0.471 RESID 374 (A): 0.152 -0.125 -0.896 -0.426 0.466 -0.690 RESID 375 (G): 0.605 ----- -1.361 -0.898 ----- 0.557 RESID 376 (I): -1.511 0.178 -1.016 0.149 -0.169 0.547 RESID 377 (L): -0.942 0.155 -1.570 -1.122 -0.195 0.529 RESID 378 (S): -1.710 0.127 -1.354 -1.389 -0.213 -0.084 RESID 379 (Y): -3.697 0.044 -1.142 -1.555 -0.703 0.205 RESID 380 (G): -0.526 ----- -2.260 0.261 ----- 0.669 RESID 381 (V): -1.414 0.040 -0.940 -0.215 -0.610 -0.388 RESID 382 (G): -1.554 ----- -2.481 -0.490 ----- 0.357 RESID 383 (F): -2.284 0.004 -1.231 1.409 -0.442 0.575 RESID 384 (F): -2.652 0.067 -1.364 -0.923 -0.394 0.227 RESID 385 (L): -2.075 -0.068 -1.837 -1.048 -0.747 0.231 RESID 386 (F): -1.322 -0.133 -2.137 -1.117 -1.007 0.100 RESID 387 (I): -2.398 -0.345 -2.123 -0.316 -0.840 -0.338 RESID 388 (L): -1.383 -0.180 -1.756 -0.843 -0.886 -0.332 RESID 389 (V): -0.020 -0.253 -1.270 0.352 -0.629 0.347 RESID 390 (V): -2.081 -0.311 0.954 -0.212 -0.647 -0.007 RESID 391 (A): 2.535 -0.169 -1.672 -0.171 -0.765 0.299 RESID 392 (A): -1.966 -0.024 -0.782 0.199 -0.224 0.852 RESID 393 (V): -2.446 0.046 -4.277 -1.170 -0.015 0.718 RESID 394 (T): 4.286 -0.175 -0.754 0.451 -1.399 0.610 RESID 395 (L): -0.826 -0.033 -0.904 -0.462 -0.352 -0.002 RESID 396 (C): -3.379 0.028 -1.756 -0.879 -0.810 -0.189 RESID 397 (R): -1.720 -0.012 -1.351 -0.648 0.357 -0.507 RESID 398 (L): -0.024 0.036 -1.743 -1.006 -0.433 0.269 DATA CS_STAT_INFO N RMS: 2.157 ppm Count: 40 Average Difference: 0.675 +/- 2.075 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 45 Average Difference: 0.108 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.496 ppm Count: 41 Average Difference: 0.824 +/- 1.265 ppm DATA CS_STAT_INFO CA RMS: 0.869 ppm Count: 41 Average Difference: 0.220 +/- 0.852 ppm DATA CS_STAT_INFO CB RMS: 1.571 ppm Count: 37 Average Difference: 1.049 +/- 1.186 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 40 Average Difference: -0.050 +/- 0.414 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 4.593 -0.096 RESID 358 (P): C 175.369 175.369 176.121 -0.752 RESID 358 (P): CA 62.556 62.556 62.644 -0.088 RESID 358 (P): CB 31.352 31.352 33.262 -1.910 RESID 359 (A): N 123.676 123.676 124.703 -1.027 RESID 359 (A): HA 4.247 4.247 4.656 -0.409 RESID 359 (A): C 177.476 177.476 176.535 0.941 RESID 359 (A): CA 52.308 52.308 51.670 0.638 RESID 359 (A): CB 18.465 18.465 20.461 -1.996 RESID 359 (A): H 8.342 8.342 8.386 -0.044 RESID 360 (E): N 119.142 119.142 121.737 -2.595 RESID 360 (E): HA 4.150 4.150 4.455 -0.305 RESID 360 (E): C 176.229 176.229 175.223 1.006 RESID 360 (E): CA 56.903 56.903 55.652 1.251 RESID 360 (E): CB 28.168 28.168 31.823 -3.655 RESID 360 (E): H 8.401 8.401 8.549 -0.148 RESID 361 (E): N 119.676 119.676 121.544 -1.868 RESID 361 (E): HA 4.181 4.181 4.396 -0.215 RESID 361 (E): C 175.868 175.868 175.748 0.120 RESID 361 (E): CA 56.465 56.465 56.486 -0.021 RESID 361 (E): CB 28.033 28.033 30.106 -2.073 RESID 361 (E): H 8.303 8.303 8.511 -0.208 RESID 362 (E): N 120.421 120.421 124.435 -4.014 RESID 362 (E): HA 4.201 4.201 4.576 -0.375 RESID 362 (E): C 175.757 175.757 175.193 0.564 RESID 362 (E): CA 56.222 56.222 56.222 0.000 RESID 362 (E): CB 28.458 28.458 31.505 -3.047 RESID 362 (E): H 8.058 8.058 8.595 -0.537 RESID 363 (L): N 122.513 122.513 125.241 -2.728 RESID 363 (L): HA 4.234 4.234 4.682 -0.448 RESID 363 (L): C 176.450 176.450 175.969 0.481 RESID 363 (L): CA 56.201 56.201 55.029 1.171 RESID 363 (L): CB 41.301 41.301 43.138 -1.837 RESID 363 (L): H 8.013 8.013 8.444 -0.431 RESID 364 (V): N 119.958 119.958 123.846 -3.888 RESID 364 (V): HA 4.075 4.075 4.368 -0.293 RESID 364 (V): C 175.503 175.503 174.722 0.781 RESID 364 (V): CA 61.769 61.769 61.707 0.062 RESID 364 (V): CB 32.058 32.058 34.486 -2.428 RESID 364 (V): H 7.888 7.888 8.402 -0.514 RESID 365 (E): N 123.770 123.770 125.104 -1.334 RESID 365 (E): HA 4.221 4.221 4.595 -0.374 RESID 365 (E): C 175.586 175.586 175.192 0.394 RESID 365 (E): CA 55.814 55.814 56.047 -0.233 RESID 365 (E): CB 28.917 28.917 30.773 -1.856 RESID 365 (E): H 8.243 8.243 8.521 -0.278 RESID 366 (A): N 124.860 124.860 125.523 -0.663 RESID 366 (A): HA 4.251 4.251 4.352 -0.101 RESID 366 (A): C 176.891 176.891 175.291 1.600 RESID 366 (A): CA 52.288 52.288 51.317 0.971 RESID 366 (A): CB 17.273 17.273 20.347 -3.074 RESID 366 (A): H 8.172 8.172 8.404 -0.232 RESID 367 (D): N 119.351 119.351 120.457 -1.106 RESID 367 (D): HA 4.541 4.541 4.939 -0.398 RESID 367 (D): C 175.854 175.854 174.893 0.961 RESID 367 (D): CA 54.038 54.038 53.814 0.224 RESID 367 (D): CB 38.722 38.722 41.853 -3.131 RESID 367 (D): H 8.227 8.227 8.368 -0.141 RESID 368 (E): N 120.898 120.898 121.576 -0.678 RESID 368 (E): HA 4.221 4.221 4.457 -0.236 RESID 368 (E): C 175.871 175.871 176.715 -0.844 RESID 368 (E): CA 56.153 56.153 55.616 0.537 RESID 368 (E): CB 28.058 28.058 32.047 -3.990 RESID 368 (E): H 8.240 8.240 8.293 -0.053 RESID 369 (A): N 124.052 124.052 123.906 0.146 RESID 369 (A): HA 4.200 4.200 4.188 0.012 RESID 369 (A): C 177.710 177.710 178.589 -0.879 RESID 369 (A): CA 53.025 53.025 54.284 -1.259 RESID 369 (A): CB 18.297 18.297 18.981 -0.684 RESID 369 (A): H 8.211 8.211 8.642 -0.431 RESID 370 (G): N 106.939 106.939 102.685 4.254 RESID 370 (G): C 173.797 173.797 174.822 -1.025 RESID 370 (G): CA 44.925 44.925 45.465 -0.540 RESID 370 (G): H 8.260 8.260 8.404 -0.144 RESID 371 (S): N 115.674 115.674 114.953 0.721 RESID 371 (S): HA 4.410 4.410 4.772 -0.362 RESID 371 (S): C 175.503 175.503 175.009 0.494 RESID 371 (S): CA 58.354 58.354 58.767 -0.413 RESID 371 (S): CB 63.073 63.073 64.868 -1.795 RESID 371 (S): H 8.031 8.031 7.942 0.089 RESID 372 (V): N 122.743 122.743 121.132 1.611 RESID 372 (V): HA 3.888 3.888 3.948 -0.060 RESID 372 (V): C 175.837 175.837 177.764 -1.927 RESID 372 (V): CA 63.667 63.667 65.261 -1.594 RESID 372 (V): CB 31.136 31.136 32.312 -1.176 RESID 372 (V): H 8.395 8.395 7.320 1.075 RESID 373 (Y): N 118.772 118.772 121.096 -2.324 RESID 373 (Y): HA 4.360 4.360 4.239 0.121 RESID 373 (Y): C 175.419 175.419 177.114 -1.695 RESID 373 (Y): CA 58.684 58.684 60.198 -1.514 RESID 373 (Y): CB 37.783 37.783 38.333 -0.550 RESID 373 (Y): H 7.873 7.873 8.453 -0.580 RESID 374 (A): N 121.455 121.455 121.151 0.304 RESID 374 (A): HA 4.033 4.033 4.022 0.011 RESID 374 (A): C 178.546 178.546 179.766 -1.220 RESID 374 (A): CA 53.955 53.955 54.203 -0.248 RESID 374 (A): CB 18.175 18.175 17.922 0.253 RESID 374 (A): H 7.783 7.783 8.483 -0.700 RESID 375 (G): N 106.616 106.616 106.912 -0.296 RESID 375 (G): C 174.516 174.516 175.353 -0.837 RESID 375 (G): CA 45.756 45.756 46.459 -0.703 RESID 375 (G): H 8.163 8.163 7.601 0.562 RESID 376 (I): N 119.238 119.238 120.588 -1.350 RESID 376 (I): HA 4.056 4.056 3.884 0.172 RESID 376 (I): C 176.004 176.004 177.685 -1.681 RESID 376 (I): CA 62.911 62.911 62.603 0.308 RESID 376 (I): CB 37.656 37.656 37.608 0.048 RESID 376 (I): H 7.982 7.982 7.915 0.067 RESID 377 (L): N 119.788 119.788 121.049 -1.261 RESID 377 (L): HA 4.084 4.084 3.866 0.218 RESID 377 (L): C 177.108 177.108 178.481 -1.373 RESID 377 (L): CA 56.865 56.865 58.305 -1.440 RESID 377 (L): CB 41.424 41.424 41.275 0.149 RESID 377 (L): H 7.983 7.983 7.559 0.424 RESID 378 (S): N 113.794 113.794 114.953 -1.159 RESID 378 (S): HA 4.142 4.142 4.016 0.126 RESID 378 (S): C 174.985 174.985 176.517 -1.532 RESID 378 (S): CA 60.562 60.562 61.500 -0.938 RESID 378 (S): CB 62.572 62.572 62.788 -0.216 RESID 378 (S): H 7.838 7.838 7.868 -0.030 RESID 379 (Y): N 119.434 119.434 122.857 -3.423 RESID 379 (Y): HA 4.298 4.298 4.283 0.015 RESID 379 (Y): C 176.968 176.968 178.183 -1.215 RESID 379 (Y): CA 59.807 59.807 61.809 -2.002 RESID 379 (Y): CB 37.722 37.722 38.169 -0.447 RESID 379 (Y): H 7.798 7.798 8.343 -0.545 RESID 380 (G): N 106.495 106.495 106.932 -0.437 RESID 380 (G): C 174.065 174.065 176.467 -2.402 RESID 380 (G): CA 47.252 47.252 47.062 0.190 RESID 380 (G): H 8.423 8.423 7.748 0.675 RESID 381 (V): N 120.614 120.614 121.891 -1.277 RESID 381 (V): HA 3.760 3.760 3.868 -0.108 RESID 381 (V): C 177.040 177.040 178.338 -1.298 RESID 381 (V): CA 66.109 66.109 65.847 0.262 RESID 381 (V): CB 30.894 30.894 30.872 0.022 RESID 381 (V): H 8.408 8.408 8.727 -0.319 RESID 382 (G): N 106.490 106.490 108.289 -1.799 RESID 382 (G): C 173.547 173.547 176.155 -2.608 RESID 382 (G): CA 46.933 46.933 47.483 -0.551 RESID 382 (G): H 8.394 8.394 8.027 0.367 RESID 383 (F): N 120.502 120.502 122.756 -2.254 RESID 383 (F): HA 4.282 4.282 4.295 -0.013 RESID 383 (F): C 175.861 175.861 177.060 -1.199 RESID 383 (F): CA 60.779 60.779 59.340 1.439 RESID 383 (F): CB 38.669 38.669 39.133 -0.464 RESID 383 (F): H 8.500 8.500 7.924 0.576 RESID 384 (F): N 118.012 118.012 120.724 -2.712 RESID 384 (F): HA 4.068 4.068 4.005 0.063 RESID 384 (F): C 175.991 175.991 177.372 -1.381 RESID 384 (F): CA 60.974 60.974 61.873 -0.899 RESID 384 (F): CB 38.513 38.513 38.933 -0.420 RESID 384 (F): H 8.211 8.211 7.921 0.290 RESID 385 (L): N 117.459 117.459 119.373 -1.914 RESID 385 (L): HA 3.841 3.841 3.916 -0.075 RESID 385 (L): C 177.069 177.069 178.923 -1.854 RESID 385 (L): CA 57.403 57.403 58.334 -0.931 RESID 385 (L): CB 40.946 40.946 41.605 -0.659 RESID 385 (L): H 8.428 8.428 8.194 0.234 RESID 386 (F): N 118.179 118.179 119.558 -1.379 RESID 386 (F): HA 3.986 3.986 4.119 -0.133 RESID 386 (F): C 175.574 175.574 177.728 -2.154 RESID 386 (F): CA 60.974 60.974 62.093 -1.119 RESID 386 (F): CB 38.339 38.339 39.353 -1.014 RESID 386 (F): H 8.149 8.149 8.030 0.119 RESID 387 (I): N 117.287 117.287 119.625 -2.338 RESID 387 (I): HA 3.246 3.246 3.589 -0.343 RESID 387 (I): C 175.905 175.905 178.025 -2.120 RESID 387 (I): CA 63.373 63.373 63.682 -0.309 RESID 387 (I): CB 35.754 35.754 36.585 -0.831 RESID 387 (I): H 7.951 7.951 8.307 -0.356 RESID 388 (L): N 119.643 119.643 121.238 -1.595 RESID 388 (L): HA 3.765 3.765 3.944 -0.179 RESID 388 (L): C 177.687 177.687 179.409 -1.722 RESID 388 (L): CA 57.785 57.785 58.583 -0.798 RESID 388 (L): CB 40.930 40.930 41.778 -0.848 RESID 388 (L): H 7.875 7.875 8.174 -0.299 RESID 389 (V): N 117.991 117.991 118.388 -0.397 RESID 389 (V): HA 3.421 3.421 3.709 -0.288 RESID 389 (V): C 176.896 176.896 178.052 -1.156 RESID 389 (V): CA 66.705 66.705 65.982 0.723 RESID 389 (V): CB 30.482 30.482 30.948 -0.466 RESID 389 (V): H 8.040 8.040 7.668 0.372 RESID 390 (V): N 118.708 118.708 121.038 -2.330 RESID 390 (V): HA 3.265 3.265 3.585 -0.320 RESID 390 (V): C 178.707 178.707 177.502 1.205 RESID 390 (V): CA 66.509 66.509 66.086 0.423 RESID 390 (V): CB 30.439 30.439 31.036 -0.597 RESID 390 (V): H 8.091 8.091 8.026 0.065 RESID 391 (A): N 123.870 123.870 121.427 2.443 RESID 391 (A): HA 3.806 3.806 3.964 -0.158 RESID 391 (A): C 177.586 177.586 179.397 -1.811 RESID 391 (A): CA 55.067 55.067 55.327 -0.260 RESID 391 (A): CB 17.264 17.264 17.877 -0.613 RESID 391 (A): H 8.801 8.801 8.436 0.365 RESID 392 (A): N 119.704 119.704 121.238 -1.534 RESID 392 (A): HA 3.922 3.922 3.933 -0.011 RESID 392 (A): C 178.808 178.808 179.564 -0.756 RESID 392 (A): CA 55.169 55.169 55.025 0.144 RESID 392 (A): CB 18.021 18.021 18.172 -0.151 RESID 392 (A): H 8.491 8.491 7.638 0.853 RESID 393 (V): N 116.061 116.061 118.308 -2.247 RESID 393 (V): HA 3.519 3.519 3.547 -0.028 RESID 393 (V): C 174.066 174.066 178.364 -4.298 RESID 393 (V): CA 66.113 66.113 67.126 -1.013 RESID 393 (V): CB 31.613 31.613 31.329 0.284 RESID 393 (V): H 8.479 8.479 7.838 0.641 RESID 394 (T): N 120.638 120.638 116.882 3.756 RESID 394 (T): HA 3.698 3.698 3.949 -0.251 RESID 394 (T): C 175.868 175.868 177.036 -1.168 RESID 394 (T): CA 67.307 67.307 66.989 0.318 RESID 394 (T): CB 67.335 67.335 68.451 -1.116 RESID 394 (T): H 8.414 8.414 8.226 0.188 RESID 395 (L): N 119.786 119.786 121.608 -1.822 RESID 395 (L): HA 4.008 4.008 4.065 -0.057 RESID 395 (L): C 178.210 178.210 178.455 -0.245 RESID 395 (L): CA 57.298 57.298 57.884 -0.586 RESID 395 (L): CB 41.349 41.349 41.680 -0.331 RESID 395 (L): H 8.356 8.356 8.468 -0.112 RESID 396 (C): N 114.171 114.171 117.776 -3.605 RESID 396 (C): HA 4.185 4.185 4.151 0.034 RESID 396 (C): C 175.397 175.397 177.130 -1.733 RESID 396 (C): CA 62.032 62.032 62.038 -0.006 RESID 396 (C): CB 26.660 26.660 26.633 0.027 RESID 396 (C): H 7.907 7.907 8.241 -0.334 RESID 397 (R): N 117.060 117.060 119.181 -2.121 RESID 397 (R): HA 4.327 4.327 4.163 0.164 RESID 397 (R): C 176.077 176.077 177.399 -1.322 RESID 397 (R): CA 55.841 55.841 57.789 -1.948 RESID 397 (R): CB 29.749 29.749 30.057 -0.308 RESID 397 (R): H 7.851 7.851 8.202 -0.351 RESID 398 (L): N 118.975 118.975 121.102 -2.127 RESID 398 (L): HA 4.332 4.332 4.254 0.078 RESID 398 (L): C 175.424 175.424 177.601 -2.177 RESID 398 (L): CA 54.871 54.871 56.392 -1.521 RESID 398 (L): CB 42.004 42.004 42.309 -0.305 RESID 398 (L): H 7.745 7.745 7.443 0.302 N HA C CA CB H RESID 359 (A): -1.027 -0.409 0.941 0.638 -1.996 -0.044 RESID 360 (E): -2.595 -0.305 1.006 1.251 -3.655 -0.148 RESID 361 (E): -1.868 -0.215 0.120 -0.021 -2.073 -0.208 RESID 362 (E): -4.014 -0.375 0.564 0.000 -3.047 -0.537 RESID 363 (L): -2.728 -0.448 0.481 1.171 -1.837 -0.431 RESID 364 (V): -3.888 -0.293 0.781 0.062 -2.428 -0.514 RESID 365 (E): -1.334 -0.374 0.394 -0.233 -1.856 -0.278 RESID 366 (A): -0.663 -0.101 1.600 0.971 -3.074 -0.232 RESID 367 (D): -1.106 -0.398 0.961 0.224 -3.131 -0.141 RESID 368 (E): -0.678 -0.236 -0.844 0.537 -3.990 -0.053 RESID 369 (A): 0.146 0.012 -0.879 -1.259 -0.684 -0.431 RESID 370 (G): 4.254 ----- -1.025 -0.540 ----- -0.144 RESID 371 (S): 0.721 -0.362 0.494 -0.413 -1.795 0.089 RESID 372 (V): 1.611 -0.060 -1.927 -1.594 -1.176 1.075 RESID 373 (Y): -2.324 0.121 -1.695 -1.514 -0.550 -0.580 RESID 374 (A): 0.304 0.011 -1.220 -0.248 0.253 -0.700 RESID 375 (G): -0.296 ----- -0.837 -0.703 ----- 0.562 RESID 376 (I): -1.350 0.172 -1.681 0.308 0.048 0.067 RESID 377 (L): -1.261 0.218 -1.373 -1.440 0.149 0.424 RESID 378 (S): -1.159 0.126 -1.532 -0.938 -0.216 -0.030 RESID 379 (Y): -3.423 0.015 -1.215 -2.002 -0.447 -0.545 RESID 380 (G): -0.437 ----- -2.402 0.190 ----- 0.675 RESID 381 (V): -1.277 -0.108 -1.298 0.262 0.022 -0.319 RESID 382 (G): -1.799 ----- -2.608 -0.551 ----- 0.367 RESID 383 (F): -2.254 -0.013 -1.199 1.439 -0.464 0.576 RESID 384 (F): -2.712 0.063 -1.381 -0.899 -0.420 0.290 RESID 385 (L): -1.914 -0.075 -1.854 -0.931 -0.659 0.234 RESID 386 (F): -1.379 -0.133 -2.154 -1.119 -1.014 0.119 RESID 387 (I): -2.338 -0.343 -2.120 -0.309 -0.831 -0.356 RESID 388 (L): -1.595 -0.179 -1.722 -0.798 -0.848 -0.299 RESID 389 (V): -0.397 -0.288 -1.156 0.723 -0.466 0.372 RESID 390 (V): -2.330 -0.320 1.205 0.423 -0.597 0.065 RESID 391 (A): 2.443 -0.158 -1.811 -0.260 -0.613 0.365 RESID 392 (A): -1.534 -0.011 -0.756 0.144 -0.151 0.853 RESID 393 (V): -2.247 -0.028 -4.298 -1.013 0.284 0.641 RESID 394 (T): 3.756 -0.251 -1.168 0.318 -1.116 0.188 RESID 395 (L): -1.822 -0.057 -0.245 -0.586 -0.331 -0.112 RESID 396 (C): -3.605 0.034 -1.733 -0.006 0.027 -0.334 RESID 397 (R): -2.121 0.164 -1.322 -1.948 -0.308 -0.351 RESID 398 (L): -2.127 0.078 -2.177 -1.521 -0.305 0.302 DATA CS_STAT_INFO N RMS: 2.160 ppm Count: 40 Average Difference: 1.209 +/- 1.813 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 45 Average Difference: 0.084 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 1.534 ppm Count: 41 Average Difference: 0.923 +/- 1.241 ppm DATA CS_STAT_INFO CA RMS: 0.906 ppm Count: 41 Average Difference: 0.299 +/- 0.866 ppm DATA CS_STAT_INFO CB RMS: 1.594 ppm Count: 37 Average Difference: 1.114 +/- 1.156 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 40 Average Difference: -0.012 +/- 0.428 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 5.163 -0.666 RESID 358 (P): C 175.369 175.369 175.795 -0.426 RESID 358 (P): CA 62.556 62.556 62.737 -0.181 RESID 358 (P): CB 31.352 31.352 33.758 -2.406 RESID 359 (A): N 123.676 123.676 122.399 1.277 RESID 359 (A): HA 4.247 4.247 4.574 -0.327 RESID 359 (A): C 177.476 177.476 175.577 1.899 RESID 359 (A): CA 52.308 52.308 51.654 0.654 RESID 359 (A): CB 18.465 18.465 20.418 -1.952 RESID 359 (A): H 8.342 8.342 8.097 0.245 RESID 360 (E): N 119.142 119.142 119.940 -0.798 RESID 360 (E): HA 4.150 4.150 4.513 -0.363 RESID 360 (E): C 176.229 176.229 174.987 1.242 RESID 360 (E): CA 56.903 56.903 55.870 1.033 RESID 360 (E): CB 28.168 28.168 31.974 -3.806 RESID 360 (E): H 8.401 8.401 8.477 -0.076 RESID 361 (E): N 119.676 119.676 122.114 -2.438 RESID 361 (E): HA 4.181 4.181 4.703 -0.522 RESID 361 (E): C 175.868 175.868 175.076 0.792 RESID 361 (E): CA 56.465 56.465 56.509 -0.044 RESID 361 (E): CB 28.033 28.033 30.445 -2.412 RESID 361 (E): H 8.303 8.303 8.631 -0.328 RESID 362 (E): N 120.421 120.421 122.160 -1.739 RESID 362 (E): HA 4.201 4.201 4.762 -0.561 RESID 362 (E): C 175.757 175.757 174.676 1.081 RESID 362 (E): CA 56.222 56.222 56.263 -0.041 RESID 362 (E): CB 28.458 28.458 31.521 -3.063 RESID 362 (E): H 8.058 8.058 8.491 -0.433 RESID 363 (L): N 122.513 122.513 118.043 4.470 RESID 363 (L): HA 4.234 4.234 4.776 -0.542 RESID 363 (L): C 176.450 176.450 174.627 1.823 RESID 363 (L): CA 56.201 56.201 55.033 1.168 RESID 363 (L): CB 41.301 41.301 43.176 -1.875 RESID 363 (L): H 8.013 8.013 8.199 -0.186 RESID 364 (V): N 119.958 119.958 119.578 0.380 RESID 364 (V): HA 4.075 4.075 4.297 -0.222 RESID 364 (V): C 175.503 175.503 174.161 1.342 RESID 364 (V): CA 61.769 61.769 60.630 1.139 RESID 364 (V): CB 32.058 32.058 35.273 -3.216 RESID 364 (V): H 7.888 7.888 8.490 -0.602 RESID 365 (E): N 123.770 123.770 124.656 -0.886 RESID 365 (E): HA 4.221 4.221 4.631 -0.410 RESID 365 (E): C 175.586 175.586 174.646 0.940 RESID 365 (E): CA 55.814 55.814 55.140 0.674 RESID 365 (E): CB 28.917 28.917 30.803 -1.886 RESID 365 (E): H 8.243 8.243 8.464 -0.221 RESID 366 (A): N 124.860 124.860 125.824 -0.964 RESID 366 (A): HA 4.251 4.251 4.366 -0.115 RESID 366 (A): C 176.891 176.891 176.211 0.680 RESID 366 (A): CA 52.288 52.288 51.811 0.477 RESID 366 (A): CB 17.273 17.273 19.905 -2.632 RESID 366 (A): H 8.172 8.172 8.101 0.071 RESID 367 (D): N 119.351 119.351 119.355 -0.004 RESID 367 (D): HA 4.541 4.541 4.675 -0.134 RESID 367 (D): C 175.854 175.854 176.764 -0.910 RESID 367 (D): CA 54.038 54.038 54.497 -0.459 RESID 367 (D): CB 38.722 38.722 41.605 -2.883 RESID 367 (D): H 8.227 8.227 8.329 -0.102 RESID 368 (E): N 120.898 120.898 119.614 1.284 RESID 368 (E): HA 4.221 4.221 4.248 -0.027 RESID 368 (E): C 175.871 175.871 175.468 0.403 RESID 368 (E): CA 56.153 56.153 56.227 -0.075 RESID 368 (E): CB 28.058 28.058 30.671 -2.613 RESID 368 (E): H 8.240 8.240 7.986 0.254 RESID 369 (A): N 124.052 124.052 123.658 0.394 RESID 369 (A): HA 4.200 4.200 4.511 -0.311 RESID 369 (A): C 177.710 177.710 176.743 0.967 RESID 369 (A): CA 53.025 53.025 51.692 1.333 RESID 369 (A): CB 18.297 18.297 19.080 -0.783 RESID 369 (A): H 8.211 8.211 8.422 -0.211 RESID 370 (G): N 106.939 106.939 107.476 -0.537 RESID 370 (G): C 173.797 173.797 174.370 -0.573 RESID 370 (G): CA 44.925 44.925 44.361 0.564 RESID 370 (G): H 8.260 8.260 7.780 0.480 RESID 371 (S): N 115.674 115.674 117.690 -2.016 RESID 371 (S): HA 4.410 4.410 4.053 0.357 RESID 371 (S): C 175.503 175.503 174.009 1.494 RESID 371 (S): CA 58.354 58.354 58.801 -0.447 RESID 371 (S): CB 63.073 63.073 63.058 0.015 RESID 371 (S): H 8.031 8.031 8.469 -0.438 RESID 372 (V): N 122.743 122.743 117.140 5.603 RESID 372 (V): HA 3.888 3.888 3.961 -0.073 RESID 372 (V): C 175.837 175.837 177.329 -1.492 RESID 372 (V): CA 63.667 63.667 63.991 -0.324 RESID 372 (V): CB 31.136 31.136 32.047 -0.912 RESID 372 (V): H 8.395 8.395 7.581 0.814 RESID 373 (Y): N 118.772 118.772 120.969 -2.197 RESID 373 (Y): HA 4.360 4.360 4.203 0.157 RESID 373 (Y): C 175.419 175.419 177.659 -2.240 RESID 373 (Y): CA 58.684 58.684 60.893 -2.209 RESID 373 (Y): CB 37.783 37.783 37.775 0.008 RESID 373 (Y): H 7.873 7.873 8.590 -0.717 RESID 374 (A): N 121.455 121.455 121.761 -0.306 RESID 374 (A): HA 4.033 4.033 4.115 -0.082 RESID 374 (A): C 178.546 178.546 179.709 -1.163 RESID 374 (A): CA 53.955 53.955 54.885 -0.930 RESID 374 (A): CB 18.175 18.175 17.553 0.622 RESID 374 (A): H 7.783 7.783 8.513 -0.730 RESID 375 (G): N 106.616 106.616 105.935 0.681 RESID 375 (G): C 174.516 174.516 175.947 -1.431 RESID 375 (G): CA 45.756 45.756 46.671 -0.915 RESID 375 (G): H 8.163 8.163 7.691 0.472 RESID 376 (I): N 119.238 119.238 120.688 -1.450 RESID 376 (I): HA 4.056 4.056 3.861 0.195 RESID 376 (I): C 176.004 176.004 178.159 -2.155 RESID 376 (I): CA 62.911 62.911 63.408 -0.497 RESID 376 (I): CB 37.656 37.656 37.895 -0.239 RESID 376 (I): H 7.982 7.982 8.054 -0.072 RESID 377 (L): N 119.788 119.788 121.397 -1.609 RESID 377 (L): HA 4.084 4.084 4.019 0.065 RESID 377 (L): C 177.108 177.108 178.647 -1.539 RESID 377 (L): CA 56.865 56.865 58.249 -1.384 RESID 377 (L): CB 41.424 41.424 41.443 -0.019 RESID 377 (L): H 7.983 7.983 7.416 0.567 RESID 378 (S): N 113.794 113.794 115.269 -1.475 RESID 378 (S): HA 4.142 4.142 4.033 0.109 RESID 378 (S): C 174.985 174.985 176.503 -1.518 RESID 378 (S): CA 60.562 60.562 61.717 -1.155 RESID 378 (S): CB 62.572 62.572 62.886 -0.314 RESID 378 (S): H 7.838 7.838 7.904 -0.066 RESID 379 (Y): N 119.434 119.434 123.344 -3.910 RESID 379 (Y): HA 4.298 4.298 4.266 0.032 RESID 379 (Y): C 176.968 176.968 178.199 -1.231 RESID 379 (Y): CA 59.807 59.807 61.894 -2.087 RESID 379 (Y): CB 37.722 37.722 38.158 -0.436 RESID 379 (Y): H 7.798 7.798 7.960 -0.162 RESID 380 (G): N 106.495 106.495 107.015 -0.520 RESID 380 (G): C 174.065 174.065 176.365 -2.300 RESID 380 (G): CA 47.252 47.252 46.947 0.305 RESID 380 (G): H 8.423 8.423 7.811 0.612 RESID 381 (V): N 120.614 120.614 121.885 -1.271 RESID 381 (V): HA 3.760 3.760 3.771 -0.011 RESID 381 (V): C 177.040 177.040 177.968 -0.928 RESID 381 (V): CA 66.109 66.109 66.342 -0.233 RESID 381 (V): CB 30.894 30.894 31.555 -0.661 RESID 381 (V): H 8.408 8.408 8.801 -0.393 RESID 382 (G): N 106.490 106.490 108.050 -1.560 RESID 382 (G): C 173.547 173.547 176.069 -2.522 RESID 382 (G): CA 46.933 46.933 47.446 -0.513 RESID 382 (G): H 8.394 8.394 7.990 0.404 RESID 383 (F): N 120.502 120.502 122.802 -2.300 RESID 383 (F): HA 4.282 4.282 4.304 -0.022 RESID 383 (F): C 175.861 175.861 177.078 -1.217 RESID 383 (F): CA 60.779 60.779 59.365 1.414 RESID 383 (F): CB 38.669 38.669 39.139 -0.470 RESID 383 (F): H 8.500 8.500 7.941 0.559 RESID 384 (F): N 118.012 118.012 120.700 -2.688 RESID 384 (F): HA 4.068 4.068 4.014 0.054 RESID 384 (F): C 175.991 175.991 177.389 -1.398 RESID 384 (F): CA 60.974 60.974 61.880 -0.906 RESID 384 (F): CB 38.513 38.513 38.944 -0.431 RESID 384 (F): H 8.211 8.211 7.935 0.276 RESID 385 (L): N 117.459 117.459 119.429 -1.970 RESID 385 (L): HA 3.841 3.841 3.924 -0.083 RESID 385 (L): C 177.069 177.069 178.903 -1.834 RESID 385 (L): CA 57.403 57.403 58.363 -0.960 RESID 385 (L): CB 40.946 40.946 41.666 -0.721 RESID 385 (L): H 8.428 8.428 8.202 0.226 RESID 386 (F): N 118.179 118.179 119.603 -1.424 RESID 386 (F): HA 3.986 3.986 4.118 -0.132 RESID 386 (F): C 175.574 175.574 177.740 -2.166 RESID 386 (F): CA 60.974 60.974 62.123 -1.149 RESID 386 (F): CB 38.339 38.339 39.352 -1.013 RESID 386 (F): H 8.149 8.149 8.098 0.051 RESID 387 (I): N 117.287 117.287 119.501 -2.214 RESID 387 (I): HA 3.246 3.246 3.601 -0.355 RESID 387 (I): C 175.905 175.905 178.034 -2.129 RESID 387 (I): CA 63.373 63.373 63.669 -0.296 RESID 387 (I): CB 35.754 35.754 36.564 -0.810 RESID 387 (I): H 7.951 7.951 8.301 -0.350 RESID 388 (L): N 119.643 119.643 121.105 -1.462 RESID 388 (L): HA 3.765 3.765 3.941 -0.176 RESID 388 (L): C 177.687 177.687 179.323 -1.636 RESID 388 (L): CA 57.785 57.785 58.729 -0.944 RESID 388 (L): CB 40.930 40.930 41.866 -0.936 RESID 388 (L): H 7.875 7.875 8.030 -0.155 RESID 389 (V): N 117.991 117.991 118.257 -0.266 RESID 389 (V): HA 3.421 3.421 3.631 -0.210 RESID 389 (V): C 176.896 176.896 178.078 -1.182 RESID 389 (V): CA 66.705 66.705 66.200 0.505 RESID 389 (V): CB 30.482 30.482 31.502 -1.020 RESID 389 (V): H 8.040 8.040 7.672 0.368 RESID 390 (V): N 118.708 118.708 120.818 -2.110 RESID 390 (V): HA 3.265 3.265 3.634 -0.369 RESID 390 (V): C 178.707 178.707 177.368 1.339 RESID 390 (V): CA 66.509 66.509 65.774 0.735 RESID 390 (V): CB 30.439 30.439 30.987 -0.548 RESID 390 (V): H 8.091 8.091 8.003 0.088 RESID 391 (A): N 123.870 123.870 121.413 2.457 RESID 391 (A): HA 3.806 3.806 3.975 -0.169 RESID 391 (A): C 177.586 177.586 179.382 -1.796 RESID 391 (A): CA 55.067 55.067 55.307 -0.240 RESID 391 (A): CB 17.264 17.264 17.895 -0.631 RESID 391 (A): H 8.801 8.801 8.441 0.360 RESID 392 (A): N 119.704 119.704 121.326 -1.622 RESID 392 (A): HA 3.922 3.922 3.941 -0.019 RESID 392 (A): C 178.808 178.808 179.536 -0.728 RESID 392 (A): CA 55.169 55.169 55.004 0.165 RESID 392 (A): CB 18.021 18.021 18.193 -0.172 RESID 392 (A): H 8.491 8.491 7.646 0.845 RESID 393 (V): N 116.061 116.061 118.166 -2.105 RESID 393 (V): HA 3.519 3.519 3.524 -0.005 RESID 393 (V): C 174.066 174.066 178.326 -4.260 RESID 393 (V): CA 66.113 66.113 67.194 -1.081 RESID 393 (V): CB 31.613 31.613 31.237 0.376 RESID 393 (V): H 8.479 8.479 7.780 0.699 RESID 394 (T): N 120.638 120.638 116.635 4.003 RESID 394 (T): HA 3.698 3.698 3.876 -0.178 RESID 394 (T): C 175.868 175.868 176.485 -0.617 RESID 394 (T): CA 67.307 67.307 66.790 0.517 RESID 394 (T): CB 67.335 67.335 68.755 -1.420 RESID 394 (T): H 8.414 8.414 7.989 0.425 RESID 395 (L): N 119.786 119.786 120.303 -0.517 RESID 395 (L): HA 4.008 4.008 4.028 -0.020 RESID 395 (L): C 178.210 178.210 178.791 -0.581 RESID 395 (L): CA 57.298 57.298 57.693 -0.395 RESID 395 (L): CB 41.349 41.349 41.784 -0.435 RESID 395 (L): H 8.356 8.356 8.271 0.085 RESID 396 (C): N 114.171 114.171 117.642 -3.471 RESID 396 (C): HA 4.185 4.185 4.184 0.001 RESID 396 (C): C 175.397 175.397 177.201 -1.804 RESID 396 (C): CA 62.032 62.032 62.627 -0.595 RESID 396 (C): CB 26.660 26.660 27.028 -0.368 RESID 396 (C): H 7.907 7.907 8.096 -0.189 RESID 397 (R): N 117.060 117.060 119.064 -2.004 RESID 397 (R): HA 4.327 4.327 4.291 0.036 RESID 397 (R): C 176.077 176.077 177.327 -1.250 RESID 397 (R): CA 55.841 55.841 56.919 -1.078 RESID 397 (R): CB 29.749 29.749 29.497 0.252 RESID 397 (R): H 7.851 7.851 8.316 -0.465 RESID 398 (L): N 118.975 118.975 119.149 -0.174 RESID 398 (L): HA 4.332 4.332 4.311 0.021 RESID 398 (L): C 175.424 175.424 177.190 -1.766 RESID 398 (L): CA 54.871 54.871 56.065 -1.194 RESID 398 (L): CB 42.004 42.004 42.527 -0.523 RESID 398 (L): H 7.745 7.745 7.388 0.357 N HA C CA CB H RESID 359 (A): 1.277 -0.327 1.899 0.654 -1.952 0.245 RESID 360 (E): -0.798 -0.363 1.242 1.033 -3.806 -0.076 RESID 361 (E): -2.438 -0.522 0.792 -0.044 -2.412 -0.328 RESID 362 (E): -1.739 -0.561 1.081 -0.041 -3.063 -0.433 RESID 363 (L): 4.470 -0.542 1.823 1.168 -1.875 -0.186 RESID 364 (V): 0.380 -0.222 1.342 1.139 -3.216 -0.602 RESID 365 (E): -0.886 -0.410 0.940 0.674 -1.886 -0.221 RESID 366 (A): -0.964 -0.115 0.680 0.477 -2.632 0.071 RESID 367 (D): -0.004 -0.134 -0.910 -0.459 -2.883 -0.102 RESID 368 (E): 1.284 -0.027 0.403 -0.075 -2.613 0.254 RESID 369 (A): 0.394 -0.311 0.967 1.333 -0.783 -0.211 RESID 370 (G): -0.537 ----- -0.573 0.564 ----- 0.480 RESID 371 (S): -2.016 0.357 1.494 -0.447 0.015 -0.438 RESID 372 (V): 5.603 -0.073 -1.492 -0.324 -0.912 0.814 RESID 373 (Y): -2.197 0.157 -2.240 -2.209 0.008 -0.717 RESID 374 (A): -0.306 -0.082 -1.163 -0.930 0.622 -0.730 RESID 375 (G): 0.681 ----- -1.431 -0.915 ----- 0.472 RESID 376 (I): -1.450 0.195 -2.155 -0.497 -0.239 -0.072 RESID 377 (L): -1.609 0.065 -1.539 -1.384 -0.019 0.567 RESID 378 (S): -1.475 0.109 -1.518 -1.155 -0.314 -0.066 RESID 379 (Y): -3.910 0.032 -1.231 -2.087 -0.436 -0.162 RESID 380 (G): -0.520 ----- -2.300 0.305 ----- 0.612 RESID 381 (V): -1.271 -0.011 -0.928 -0.233 -0.661 -0.393 RESID 382 (G): -1.560 ----- -2.522 -0.513 ----- 0.404 RESID 383 (F): -2.300 -0.022 -1.217 1.414 -0.470 0.559 RESID 384 (F): -2.688 0.054 -1.398 -0.906 -0.431 0.276 RESID 385 (L): -1.970 -0.083 -1.834 -0.960 -0.721 0.226 RESID 386 (F): -1.424 -0.132 -2.166 -1.149 -1.013 0.051 RESID 387 (I): -2.214 -0.355 -2.129 -0.296 -0.810 -0.350 RESID 388 (L): -1.462 -0.176 -1.636 -0.944 -0.936 -0.155 RESID 389 (V): -0.266 -0.210 -1.182 0.505 -1.020 0.368 RESID 390 (V): -2.110 -0.369 1.339 0.735 -0.548 0.088 RESID 391 (A): 2.457 -0.169 -1.796 -0.240 -0.631 0.360 RESID 392 (A): -1.622 -0.019 -0.728 0.165 -0.172 0.845 RESID 393 (V): -2.105 -0.005 -4.260 -1.081 0.376 0.699 RESID 394 (T): 4.003 -0.178 -0.617 0.517 -1.420 0.425 RESID 395 (L): -0.517 -0.020 -0.581 -0.395 -0.435 0.085 RESID 396 (C): -3.471 0.001 -1.804 -0.595 -0.368 -0.189 RESID 397 (R): -2.004 0.036 -1.250 -1.078 0.252 -0.465 RESID 398 (L): -0.174 0.021 -1.766 -1.194 -0.523 0.357 DATA CS_STAT_INFO N RMS: 2.109 ppm Count: 40 Average Difference: 0.686 +/- 2.020 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 45 Average Difference: 0.098 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 1.597 ppm Count: 41 Average Difference: 0.751 +/- 1.426 ppm DATA CS_STAT_INFO CA RMS: 0.908 ppm Count: 41 Average Difference: 0.235 +/- 0.888 ppm DATA CS_STAT_INFO CB RMS: 1.555 ppm Count: 37 Average Difference: 1.090 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 40 Average Difference: -0.059 +/- 0.418 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 4.617 -0.120 RESID 358 (P): C 175.369 175.369 175.756 -0.387 RESID 358 (P): CA 62.556 62.556 63.340 -0.784 RESID 358 (P): CB 31.352 31.352 32.476 -1.124 RESID 359 (A): N 123.676 123.676 125.561 -1.885 RESID 359 (A): HA 4.247 4.247 4.502 -0.255 RESID 359 (A): C 177.476 177.476 176.217 1.259 RESID 359 (A): CA 52.308 52.308 51.729 0.579 RESID 359 (A): CB 18.465 18.465 20.635 -2.170 RESID 359 (A): H 8.342 8.342 8.335 0.007 RESID 360 (E): N 119.142 119.142 119.836 -0.694 RESID 360 (E): HA 4.150 4.150 4.593 -0.443 RESID 360 (E): C 176.229 176.229 175.482 0.747 RESID 360 (E): CA 56.903 56.903 55.633 1.270 RESID 360 (E): CB 28.168 28.168 31.258 -3.090 RESID 360 (E): H 8.401 8.401 8.464 -0.063 RESID 361 (E): N 119.676 119.676 121.623 -1.947 RESID 361 (E): HA 4.181 4.181 4.648 -0.467 RESID 361 (E): C 175.868 175.868 175.299 0.569 RESID 361 (E): CA 56.465 56.465 56.384 0.081 RESID 361 (E): CB 28.033 28.033 30.309 -2.276 RESID 361 (E): H 8.303 8.303 8.516 -0.213 RESID 362 (E): N 120.421 120.421 122.913 -2.492 RESID 362 (E): HA 4.201 4.201 4.709 -0.508 RESID 362 (E): C 175.757 175.757 175.261 0.496 RESID 362 (E): CA 56.222 56.222 55.162 1.060 RESID 362 (E): CB 28.458 28.458 31.526 -3.068 RESID 362 (E): H 8.058 8.058 8.615 -0.557 RESID 363 (L): N 122.513 122.513 122.420 0.093 RESID 363 (L): HA 4.234 4.234 4.590 -0.356 RESID 363 (L): C 176.450 176.450 175.779 0.671 RESID 363 (L): CA 56.201 56.201 54.687 1.514 RESID 363 (L): CB 41.301 41.301 42.410 -1.109 RESID 363 (L): H 8.013 8.013 8.607 -0.594 RESID 364 (V): N 119.958 119.958 123.033 -3.075 RESID 364 (V): HA 4.075 4.075 4.304 -0.229 RESID 364 (V): C 175.503 175.503 175.067 0.436 RESID 364 (V): CA 61.769 61.769 61.327 0.442 RESID 364 (V): CB 32.058 32.058 34.586 -2.528 RESID 364 (V): H 7.888 7.888 8.260 -0.372 RESID 365 (E): N 123.770 123.770 125.228 -1.458 RESID 365 (E): HA 4.221 4.221 4.820 -0.599 RESID 365 (E): C 175.586 175.586 174.705 0.881 RESID 365 (E): CA 55.814 55.814 56.321 -0.507 RESID 365 (E): CB 28.917 28.917 30.923 -2.006 RESID 365 (E): H 8.243 8.243 8.665 -0.422 RESID 366 (A): N 124.860 124.860 127.653 -2.793 RESID 366 (A): HA 4.251 4.251 4.416 -0.165 RESID 366 (A): C 176.891 176.891 175.486 1.405 RESID 366 (A): CA 52.288 52.288 51.521 0.767 RESID 366 (A): CB 17.273 17.273 20.644 -3.371 RESID 366 (A): H 8.172 8.172 8.327 -0.155 RESID 367 (D): N 119.351 119.351 120.956 -1.605 RESID 367 (D): HA 4.541 4.541 4.811 -0.270 RESID 367 (D): C 175.854 175.854 175.189 0.665 RESID 367 (D): CA 54.038 54.038 54.181 -0.143 RESID 367 (D): CB 38.722 38.722 40.376 -1.653 RESID 367 (D): H 8.227 8.227 8.397 -0.170 RESID 368 (E): N 120.898 120.898 123.034 -2.136 RESID 368 (E): HA 4.221 4.221 4.520 -0.299 RESID 368 (E): C 175.871 175.871 174.976 0.895 RESID 368 (E): CA 56.153 56.153 56.234 -0.081 RESID 368 (E): CB 28.058 28.058 32.546 -4.488 RESID 368 (E): H 8.240 8.240 8.214 0.026 RESID 369 (A): N 124.052 124.052 122.769 1.283 RESID 369 (A): HA 4.200 4.200 4.602 -0.402 RESID 369 (A): C 177.710 177.710 177.470 0.240 RESID 369 (A): CA 53.025 53.025 52.090 0.935 RESID 369 (A): CB 18.297 18.297 19.090 -0.793 RESID 369 (A): H 8.211 8.211 8.531 -0.320 RESID 370 (G): N 106.939 106.939 107.776 -0.837 RESID 370 (G): C 173.797 173.797 174.378 -0.581 RESID 370 (G): CA 44.925 44.925 44.348 0.577 RESID 370 (G): H 8.260 8.260 7.870 0.390 RESID 371 (S): N 115.674 115.674 118.296 -2.622 RESID 371 (S): HA 4.410 4.410 4.141 0.269 RESID 371 (S): C 175.503 175.503 173.750 1.753 RESID 371 (S): CA 58.354 58.354 58.998 -0.644 RESID 371 (S): CB 63.073 63.073 62.425 0.648 RESID 371 (S): H 8.031 8.031 8.270 -0.239 RESID 372 (V): N 122.743 122.743 117.522 5.221 RESID 372 (V): HA 3.888 3.888 3.917 -0.029 RESID 372 (V): C 175.837 175.837 178.221 -2.384 RESID 372 (V): CA 63.667 63.667 64.688 -1.021 RESID 372 (V): CB 31.136 31.136 31.922 -0.787 RESID 372 (V): H 8.395 8.395 7.914 0.481 RESID 373 (Y): N 118.772 118.772 121.913 -3.141 RESID 373 (Y): HA 4.360 4.360 4.309 0.051 RESID 373 (Y): C 175.419 175.419 177.394 -1.975 RESID 373 (Y): CA 58.684 58.684 60.348 -1.664 RESID 373 (Y): CB 37.783 37.783 37.545 0.238 RESID 373 (Y): H 7.873 7.873 8.454 -0.581 RESID 374 (A): N 121.455 121.455 121.171 0.284 RESID 374 (A): HA 4.033 4.033 4.165 -0.132 RESID 374 (A): C 178.546 178.546 179.426 -0.880 RESID 374 (A): CA 53.955 53.955 54.322 -0.367 RESID 374 (A): CB 18.175 18.175 17.706 0.469 RESID 374 (A): H 7.783 7.783 8.483 -0.700 RESID 375 (G): N 106.616 106.616 106.155 0.461 RESID 375 (G): C 174.516 174.516 175.869 -1.353 RESID 375 (G): CA 45.756 45.756 46.679 -0.923 RESID 375 (G): H 8.163 8.163 7.607 0.556 RESID 376 (I): N 119.238 119.238 120.679 -1.441 RESID 376 (I): HA 4.056 4.056 3.874 0.182 RESID 376 (I): C 176.004 176.004 177.200 -1.196 RESID 376 (I): CA 62.911 62.911 62.788 0.123 RESID 376 (I): CB 37.656 37.656 37.886 -0.230 RESID 376 (I): H 7.982 7.982 7.372 0.610 RESID 377 (L): N 119.788 119.788 120.628 -0.840 RESID 377 (L): HA 4.084 4.084 3.927 0.157 RESID 377 (L): C 177.108 177.108 178.700 -1.592 RESID 377 (L): CA 56.865 56.865 57.992 -1.127 RESID 377 (L): CB 41.424 41.424 41.572 -0.148 RESID 377 (L): H 7.983 7.983 7.216 0.767 RESID 378 (S): N 113.794 113.794 115.425 -1.631 RESID 378 (S): HA 4.142 4.142 4.013 0.129 RESID 378 (S): C 174.985 174.985 176.340 -1.355 RESID 378 (S): CA 60.562 60.562 61.918 -1.356 RESID 378 (S): CB 62.572 62.572 62.815 -0.243 RESID 378 (S): H 7.838 7.838 7.903 -0.065 RESID 379 (Y): N 119.434 119.434 123.156 -3.722 RESID 379 (Y): HA 4.298 4.298 4.254 0.044 RESID 379 (Y): C 176.968 176.968 178.120 -1.152 RESID 379 (Y): CA 59.807 59.807 61.326 -1.519 RESID 379 (Y): CB 37.722 37.722 38.433 -0.711 RESID 379 (Y): H 7.798 7.798 7.593 0.205 RESID 380 (G): N 106.495 106.495 107.032 -0.537 RESID 380 (G): C 174.065 174.065 176.423 -2.358 RESID 380 (G): CA 47.252 47.252 47.146 0.106 RESID 380 (G): H 8.423 8.423 7.778 0.645 RESID 381 (V): N 120.614 120.614 122.011 -1.397 RESID 381 (V): HA 3.760 3.760 3.840 -0.080 RESID 381 (V): C 177.040 177.040 178.354 -1.314 RESID 381 (V): CA 66.109 66.109 65.792 0.317 RESID 381 (V): CB 30.894 30.894 30.831 0.063 RESID 381 (V): H 8.408 8.408 8.765 -0.357 RESID 382 (G): N 106.490 106.490 108.303 -1.813 RESID 382 (G): C 173.547 173.547 176.116 -2.569 RESID 382 (G): CA 46.933 46.933 47.474 -0.541 RESID 382 (G): H 8.394 8.394 8.071 0.323 RESID 383 (F): N 120.502 120.502 122.777 -2.275 RESID 383 (F): HA 4.282 4.282 4.278 0.004 RESID 383 (F): C 175.861 175.861 177.103 -1.242 RESID 383 (F): CA 60.779 60.779 59.397 1.382 RESID 383 (F): CB 38.669 38.669 39.113 -0.444 RESID 383 (F): H 8.500 8.500 7.924 0.576 RESID 384 (F): N 118.012 118.012 120.649 -2.637 RESID 384 (F): HA 4.068 4.068 4.004 0.064 RESID 384 (F): C 175.991 175.991 177.355 -1.364 RESID 384 (F): CA 60.974 60.974 61.912 -0.938 RESID 384 (F): CB 38.513 38.513 38.906 -0.393 RESID 384 (F): H 8.211 8.211 7.980 0.231 RESID 385 (L): N 117.459 117.459 119.560 -2.101 RESID 385 (L): HA 3.841 3.841 3.913 -0.072 RESID 385 (L): C 177.069 177.069 178.905 -1.836 RESID 385 (L): CA 57.403 57.403 58.403 -1.000 RESID 385 (L): CB 40.946 40.946 41.681 -0.735 RESID 385 (L): H 8.428 8.428 8.195 0.233 RESID 386 (F): N 118.179 118.179 119.503 -1.324 RESID 386 (F): HA 3.986 3.986 4.112 -0.126 RESID 386 (F): C 175.574 175.574 177.695 -2.121 RESID 386 (F): CA 60.974 60.974 62.108 -1.134 RESID 386 (F): CB 38.339 38.339 39.332 -0.993 RESID 386 (F): H 8.149 8.149 8.055 0.094 RESID 387 (I): N 117.287 117.287 119.742 -2.455 RESID 387 (I): HA 3.246 3.246 3.583 -0.337 RESID 387 (I): C 175.905 175.905 178.021 -2.116 RESID 387 (I): CA 63.373 63.373 63.721 -0.348 RESID 387 (I): CB 35.754 35.754 36.623 -0.869 RESID 387 (I): H 7.951 7.951 8.271 -0.320 RESID 388 (L): N 119.643 119.643 120.967 -1.324 RESID 388 (L): HA 3.765 3.765 3.906 -0.141 RESID 388 (L): C 177.687 177.687 179.407 -1.720 RESID 388 (L): CA 57.785 57.785 58.690 -0.905 RESID 388 (L): CB 40.930 40.930 41.801 -0.871 RESID 388 (L): H 7.875 7.875 8.111 -0.236 RESID 389 (V): N 117.991 117.991 118.293 -0.302 RESID 389 (V): HA 3.421 3.421 3.579 -0.158 RESID 389 (V): C 176.896 176.896 177.769 -0.873 RESID 389 (V): CA 66.705 66.705 66.539 0.166 RESID 389 (V): CB 30.482 30.482 31.637 -1.155 RESID 389 (V): H 8.040 8.040 7.635 0.405 RESID 390 (V): N 118.708 118.708 120.202 -1.494 RESID 390 (V): HA 3.265 3.265 3.479 -0.214 RESID 390 (V): C 178.707 178.707 177.380 1.327 RESID 390 (V): CA 66.509 66.509 67.198 -0.689 RESID 390 (V): CB 30.439 30.439 31.654 -1.215 RESID 390 (V): H 8.091 8.091 7.978 0.113 RESID 391 (A): N 123.870 123.870 120.741 3.129 RESID 391 (A): HA 3.806 3.806 3.963 -0.157 RESID 391 (A): C 177.586 177.586 179.238 -1.652 RESID 391 (A): CA 55.067 55.067 55.149 -0.082 RESID 391 (A): CB 17.264 17.264 17.866 -0.602 RESID 391 (A): H 8.801 8.801 8.427 0.374 RESID 392 (A): N 119.704 119.704 121.704 -2.000 RESID 392 (A): HA 3.922 3.922 3.910 0.012 RESID 392 (A): C 178.808 178.808 179.578 -0.770 RESID 392 (A): CA 55.169 55.169 55.083 0.086 RESID 392 (A): CB 18.021 18.021 18.163 -0.142 RESID 392 (A): H 8.491 8.491 7.610 0.881 RESID 393 (V): N 116.061 116.061 117.962 -1.901 RESID 393 (V): HA 3.519 3.519 3.585 -0.066 RESID 393 (V): C 174.066 174.066 178.313 -4.247 RESID 393 (V): CA 66.113 66.113 66.936 -0.823 RESID 393 (V): CB 31.613 31.613 31.021 0.592 RESID 393 (V): H 8.479 8.479 7.822 0.657 RESID 394 (T): N 120.638 120.638 116.812 3.826 RESID 394 (T): HA 3.698 3.698 3.903 -0.205 RESID 394 (T): C 175.868 175.868 177.212 -1.344 RESID 394 (T): CA 67.307 67.307 66.854 0.453 RESID 394 (T): CB 67.335 67.335 68.720 -1.385 RESID 394 (T): H 8.414 8.414 7.869 0.545 RESID 395 (L): N 119.786 119.786 121.429 -1.643 RESID 395 (L): HA 4.008 4.008 4.033 -0.025 RESID 395 (L): C 178.210 178.210 178.353 -0.143 RESID 395 (L): CA 57.298 57.298 57.618 -0.320 RESID 395 (L): CB 41.349 41.349 41.765 -0.416 RESID 395 (L): H 8.356 8.356 8.249 0.107 RESID 396 (C): N 114.171 114.171 118.388 -4.217 RESID 396 (C): HA 4.185 4.185 4.004 0.181 RESID 396 (C): C 175.397 175.397 177.323 -1.926 RESID 396 (C): CA 62.032 62.032 63.998 -1.966 RESID 396 (C): CB 26.660 26.660 27.594 -0.934 RESID 396 (C): H 7.907 7.907 8.012 -0.105 RESID 397 (R): N 117.060 117.060 119.193 -2.133 RESID 397 (R): HA 4.327 4.327 4.123 0.204 RESID 397 (R): C 176.077 176.077 177.693 -1.616 RESID 397 (R): CA 55.841 55.841 58.052 -2.211 RESID 397 (R): CB 29.749 29.749 29.479 0.270 RESID 397 (R): H 7.851 7.851 7.848 0.003 RESID 398 (L): N 118.975 118.975 120.549 -1.574 RESID 398 (L): HA 4.332 4.332 4.087 0.245 RESID 398 (L): C 175.424 175.424 177.563 -2.139 RESID 398 (L): CA 54.871 54.871 57.006 -2.135 RESID 398 (L): CB 42.004 42.004 41.980 0.024 RESID 398 (L): H 7.745 7.745 7.555 0.190 N HA C CA CB H RESID 359 (A): -1.885 -0.255 1.259 0.579 -2.170 0.007 RESID 360 (E): -0.694 -0.443 0.747 1.270 -3.090 -0.063 RESID 361 (E): -1.947 -0.467 0.569 0.081 -2.276 -0.213 RESID 362 (E): -2.492 -0.508 0.496 1.060 -3.068 -0.557 RESID 363 (L): 0.093 -0.356 0.671 1.514 -1.109 -0.594 RESID 364 (V): -3.075 -0.229 0.436 0.442 -2.528 -0.372 RESID 365 (E): -1.458 -0.599 0.881 -0.507 -2.006 -0.422 RESID 366 (A): -2.793 -0.165 1.405 0.767 -3.371 -0.155 RESID 367 (D): -1.605 -0.270 0.665 -0.143 -1.653 -0.170 RESID 368 (E): -2.136 -0.299 0.895 -0.081 -4.488 0.026 RESID 369 (A): 1.283 -0.402 0.240 0.935 -0.793 -0.320 RESID 370 (G): -0.837 ----- -0.581 0.577 ----- 0.390 RESID 371 (S): -2.622 0.269 1.753 -0.644 0.648 -0.239 RESID 372 (V): 5.221 -0.029 -2.384 -1.021 -0.787 0.481 RESID 373 (Y): -3.141 0.051 -1.975 -1.664 0.238 -0.581 RESID 374 (A): 0.284 -0.132 -0.880 -0.367 0.469 -0.700 RESID 375 (G): 0.461 ----- -1.353 -0.923 ----- 0.556 RESID 376 (I): -1.441 0.182 -1.196 0.123 -0.230 0.610 RESID 377 (L): -0.840 0.157 -1.592 -1.127 -0.148 0.767 RESID 378 (S): -1.631 0.129 -1.355 -1.356 -0.243 -0.065 RESID 379 (Y): -3.722 0.044 -1.152 -1.519 -0.711 0.205 RESID 380 (G): -0.537 ----- -2.358 0.106 ----- 0.645 RESID 381 (V): -1.397 -0.080 -1.314 0.317 0.063 -0.357 RESID 382 (G): -1.813 ----- -2.569 -0.541 ----- 0.323 RESID 383 (F): -2.275 0.004 -1.242 1.382 -0.444 0.576 RESID 384 (F): -2.637 0.064 -1.364 -0.938 -0.393 0.231 RESID 385 (L): -2.101 -0.072 -1.836 -1.000 -0.735 0.233 RESID 386 (F): -1.324 -0.126 -2.121 -1.134 -0.993 0.094 RESID 387 (I): -2.455 -0.337 -2.116 -0.348 -0.869 -0.320 RESID 388 (L): -1.324 -0.141 -1.720 -0.905 -0.871 -0.236 RESID 389 (V): -0.302 -0.158 -0.873 0.166 -1.155 0.405 RESID 390 (V): -1.494 -0.214 1.327 -0.689 -1.215 0.113 RESID 391 (A): 3.129 -0.157 -1.652 -0.082 -0.602 0.374 RESID 392 (A): -2.000 0.012 -0.770 0.086 -0.142 0.881 RESID 393 (V): -1.901 -0.066 -4.247 -0.823 0.592 0.657 RESID 394 (T): 3.826 -0.205 -1.344 0.453 -1.385 0.545 RESID 395 (L): -1.643 -0.025 -0.143 -0.320 -0.416 0.107 RESID 396 (C): -4.217 0.181 -1.926 -1.966 -0.934 -0.105 RESID 397 (R): -2.133 0.204 -1.616 -2.211 0.270 0.003 RESID 398 (L): -1.574 0.245 -2.139 -2.135 0.024 0.190 DATA CS_STAT_INFO N RMS: 2.236 ppm Count: 40 Average Difference: 1.229 +/- 1.892 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 45 Average Difference: 0.075 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 1.558 ppm Count: 41 Average Difference: 0.801 +/- 1.352 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 41 Average Difference: 0.326 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 1.547 ppm Count: 37 Average Difference: 1.017 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 40 Average Difference: -0.074 +/- 0.414 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 5.098 -0.601 RESID 358 (P): C 175.369 175.369 175.982 -0.613 RESID 358 (P): CA 62.556 62.556 62.814 -0.258 RESID 358 (P): CB 31.352 31.352 34.138 -2.786 RESID 359 (A): N 123.676 123.676 123.188 0.488 RESID 359 (A): HA 4.247 4.247 4.866 -0.619 RESID 359 (A): C 177.476 177.476 176.393 1.083 RESID 359 (A): CA 52.308 52.308 51.423 0.884 RESID 359 (A): CB 18.465 18.465 21.342 -2.877 RESID 359 (A): H 8.342 8.342 8.667 -0.325 RESID 360 (E): N 119.142 119.142 119.803 -0.661 RESID 360 (E): HA 4.150 4.150 4.495 -0.345 RESID 360 (E): C 176.229 176.229 175.503 0.726 RESID 360 (E): CA 56.903 56.903 55.712 1.191 RESID 360 (E): CB 28.168 28.168 31.785 -3.617 RESID 360 (E): H 8.401 8.401 8.569 -0.168 RESID 361 (E): N 119.676 119.676 121.537 -1.861 RESID 361 (E): HA 4.181 4.181 4.483 -0.302 RESID 361 (E): C 175.868 175.868 175.778 0.090 RESID 361 (E): CA 56.465 56.465 56.121 0.344 RESID 361 (E): CB 28.033 28.033 30.477 -2.444 RESID 361 (E): H 8.303 8.303 8.416 -0.113 RESID 362 (E): N 120.421 120.421 122.270 -1.849 RESID 362 (E): HA 4.201 4.201 4.547 -0.346 RESID 362 (E): C 175.757 175.757 174.880 0.877 RESID 362 (E): CA 56.222 56.222 55.864 0.358 RESID 362 (E): CB 28.458 28.458 31.207 -2.749 RESID 362 (E): H 8.058 8.058 8.500 -0.442 RESID 363 (L): N 122.513 122.513 124.053 -1.540 RESID 363 (L): HA 4.234 4.234 4.745 -0.511 RESID 363 (L): C 176.450 176.450 175.185 1.265 RESID 363 (L): CA 56.201 56.201 54.979 1.222 RESID 363 (L): CB 41.301 41.301 43.035 -1.734 RESID 363 (L): H 8.013 8.013 8.424 -0.411 RESID 364 (V): N 119.958 119.958 119.110 0.848 RESID 364 (V): HA 4.075 4.075 4.539 -0.464 RESID 364 (V): C 175.503 175.503 174.230 1.273 RESID 364 (V): CA 61.769 61.769 60.667 1.102 RESID 364 (V): CB 32.058 32.058 33.791 -1.733 RESID 364 (V): H 7.888 7.888 8.101 -0.213 RESID 365 (E): N 123.770 123.770 121.406 2.364 RESID 365 (E): HA 4.221 4.221 4.494 -0.273 RESID 365 (E): C 175.586 175.586 175.665 -0.079 RESID 365 (E): CA 55.814 55.814 55.790 0.024 RESID 365 (E): CB 28.917 28.917 32.100 -3.183 RESID 365 (E): H 8.243 8.243 8.409 -0.166 RESID 366 (A): N 124.860 124.860 125.310 -0.450 RESID 366 (A): HA 4.251 4.251 4.353 -0.102 RESID 366 (A): C 176.891 176.891 176.875 0.016 RESID 366 (A): CA 52.288 52.288 52.366 -0.078 RESID 366 (A): CB 17.273 17.273 18.776 -1.503 RESID 366 (A): H 8.172 8.172 8.554 -0.382 RESID 367 (D): N 119.351 119.351 121.595 -2.244 RESID 367 (D): HA 4.541 4.541 4.651 -0.110 RESID 367 (D): C 175.854 175.854 176.319 -0.465 RESID 367 (D): CA 54.038 54.038 53.672 0.365 RESID 367 (D): CB 38.722 38.722 43.254 -4.532 RESID 367 (D): H 8.227 8.227 8.222 0.005 RESID 368 (E): N 120.898 120.898 119.000 1.898 RESID 368 (E): HA 4.221 4.221 4.134 0.087 RESID 368 (E): C 175.871 175.871 176.210 -0.339 RESID 368 (E): CA 56.153 56.153 57.891 -1.738 RESID 368 (E): CB 28.058 28.058 30.013 -1.955 RESID 368 (E): H 8.240 8.240 8.484 -0.244 RESID 369 (A): N 124.052 124.052 122.423 1.629 RESID 369 (A): HA 4.200 4.200 4.604 -0.404 RESID 369 (A): C 177.710 177.710 176.922 0.788 RESID 369 (A): CA 53.025 53.025 51.538 1.487 RESID 369 (A): CB 18.297 18.297 18.656 -0.359 RESID 369 (A): H 8.211 8.211 7.775 0.436 RESID 370 (G): N 106.939 106.939 110.793 -3.854 RESID 370 (G): C 173.797 173.797 174.939 -1.142 RESID 370 (G): CA 44.925 44.925 45.738 -0.813 RESID 370 (G): H 8.260 8.260 8.436 -0.176 RESID 371 (S): N 115.674 115.674 116.031 -0.357 RESID 371 (S): HA 4.410 4.410 4.686 -0.276 RESID 371 (S): C 175.503 175.503 175.255 0.248 RESID 371 (S): CA 58.354 58.354 59.050 -0.696 RESID 371 (S): CB 63.073 63.073 64.009 -0.936 RESID 371 (S): H 8.031 8.031 8.549 -0.518 RESID 372 (V): N 122.743 122.743 121.712 1.031 RESID 372 (V): HA 3.888 3.888 3.960 -0.072 RESID 372 (V): C 175.837 175.837 178.113 -2.276 RESID 372 (V): CA 63.667 63.667 65.254 -1.587 RESID 372 (V): CB 31.136 31.136 32.120 -0.984 RESID 372 (V): H 8.395 8.395 7.706 0.689 RESID 373 (Y): N 118.772 118.772 121.388 -2.616 RESID 373 (Y): HA 4.360 4.360 4.292 0.068 RESID 373 (Y): C 175.419 175.419 177.128 -1.709 RESID 373 (Y): CA 58.684 58.684 60.220 -1.536 RESID 373 (Y): CB 37.783 37.783 38.097 -0.314 RESID 373 (Y): H 7.873 7.873 8.344 -0.471 RESID 374 (A): N 121.455 121.455 121.316 0.139 RESID 374 (A): HA 4.033 4.033 4.110 -0.077 RESID 374 (A): C 178.546 178.546 179.466 -0.920 RESID 374 (A): CA 53.955 53.955 54.269 -0.314 RESID 374 (A): CB 18.175 18.175 17.895 0.280 RESID 374 (A): H 7.783 7.783 8.256 -0.473 RESID 375 (G): N 106.616 106.616 105.753 0.863 RESID 375 (G): C 174.516 174.516 175.695 -1.179 RESID 375 (G): CA 45.756 45.756 46.376 -0.620 RESID 375 (G): H 8.163 8.163 7.529 0.634 RESID 376 (I): N 119.238 119.238 120.663 -1.425 RESID 376 (I): HA 4.056 4.056 3.900 0.156 RESID 376 (I): C 176.004 176.004 177.973 -1.969 RESID 376 (I): CA 62.911 62.911 62.874 0.036 RESID 376 (I): CB 37.656 37.656 37.859 -0.203 RESID 376 (I): H 7.982 7.982 7.876 0.106 RESID 377 (L): N 119.788 119.788 120.970 -1.182 RESID 377 (L): HA 4.084 4.084 3.999 0.085 RESID 377 (L): C 177.108 177.108 178.628 -1.520 RESID 377 (L): CA 56.865 56.865 58.436 -1.571 RESID 377 (L): CB 41.424 41.424 41.329 0.095 RESID 377 (L): H 7.983 7.983 7.552 0.431 RESID 378 (S): N 113.794 113.794 114.904 -1.110 RESID 378 (S): HA 4.142 4.142 4.052 0.090 RESID 378 (S): C 174.985 174.985 176.553 -1.568 RESID 378 (S): CA 60.562 60.562 61.534 -0.972 RESID 378 (S): CB 62.572 62.572 62.763 -0.191 RESID 378 (S): H 7.838 7.838 7.943 -0.105 RESID 379 (Y): N 119.434 119.434 122.934 -3.500 RESID 379 (Y): HA 4.298 4.298 4.304 -0.006 RESID 379 (Y): C 176.968 176.968 178.251 -1.283 RESID 379 (Y): CA 59.807 59.807 61.878 -2.071 RESID 379 (Y): CB 37.722 37.722 38.203 -0.481 RESID 379 (Y): H 7.798 7.798 8.370 -0.572 RESID 380 (G): N 106.495 106.495 107.014 -0.519 RESID 380 (G): C 174.065 174.065 176.364 -2.299 RESID 380 (G): CA 47.252 47.252 46.949 0.303 RESID 380 (G): H 8.423 8.423 7.811 0.612 RESID 381 (V): N 120.614 120.614 121.895 -1.281 RESID 381 (V): HA 3.760 3.760 3.773 -0.013 RESID 381 (V): C 177.040 177.040 177.970 -0.930 RESID 381 (V): CA 66.109 66.109 66.335 -0.226 RESID 381 (V): CB 30.894 30.894 31.555 -0.662 RESID 381 (V): H 8.408 8.408 8.802 -0.394 RESID 382 (G): N 106.490 106.490 108.055 -1.565 RESID 382 (G): C 173.547 173.547 176.076 -2.529 RESID 382 (G): CA 46.933 46.933 47.447 -0.514 RESID 382 (G): H 8.394 8.394 7.999 0.395 RESID 383 (F): N 120.502 120.502 122.783 -2.281 RESID 383 (F): HA 4.282 4.282 4.308 -0.026 RESID 383 (F): C 175.861 175.861 177.065 -1.204 RESID 383 (F): CA 60.779 60.779 59.344 1.435 RESID 383 (F): CB 38.669 38.669 39.148 -0.479 RESID 383 (F): H 8.500 8.500 7.941 0.559 RESID 384 (F): N 118.012 118.012 120.722 -2.710 RESID 384 (F): HA 4.068 4.068 4.015 0.053 RESID 384 (F): C 175.991 175.991 177.384 -1.393 RESID 384 (F): CA 60.974 60.974 61.877 -0.903 RESID 384 (F): CB 38.513 38.513 38.943 -0.430 RESID 384 (F): H 8.211 8.211 7.936 0.275 RESID 385 (L): N 117.459 117.459 119.396 -1.937 RESID 385 (L): HA 3.841 3.841 3.924 -0.083 RESID 385 (L): C 177.069 177.069 178.914 -1.845 RESID 385 (L): CA 57.403 57.403 58.359 -0.956 RESID 385 (L): CB 40.946 40.946 41.624 -0.678 RESID 385 (L): H 8.428 8.428 8.202 0.226 RESID 386 (F): N 118.179 118.179 119.588 -1.409 RESID 386 (F): HA 3.986 3.986 4.122 -0.136 RESID 386 (F): C 175.574 175.574 177.724 -2.150 RESID 386 (F): CA 60.974 60.974 62.102 -1.128 RESID 386 (F): CB 38.339 38.339 39.364 -1.025 RESID 386 (F): H 8.149 8.149 8.060 0.089 RESID 387 (I): N 117.287 117.287 119.587 -2.300 RESID 387 (I): HA 3.246 3.246 3.597 -0.351 RESID 387 (I): C 175.905 175.905 178.025 -2.120 RESID 387 (I): CA 63.373 63.373 63.680 -0.307 RESID 387 (I): CB 35.754 35.754 36.582 -0.828 RESID 387 (I): H 7.951 7.951 8.309 -0.358 RESID 388 (L): N 119.643 119.643 121.203 -1.560 RESID 388 (L): HA 3.765 3.765 3.942 -0.177 RESID 388 (L): C 177.687 177.687 179.369 -1.682 RESID 388 (L): CA 57.785 57.785 58.636 -0.851 RESID 388 (L): CB 40.930 40.930 41.805 -0.875 RESID 388 (L): H 7.875 7.875 8.131 -0.256 RESID 389 (V): N 117.991 117.991 118.400 -0.409 RESID 389 (V): HA 3.421 3.421 3.675 -0.254 RESID 389 (V): C 176.896 176.896 177.804 -0.908 RESID 389 (V): CA 66.705 66.705 66.699 0.006 RESID 389 (V): CB 30.482 30.482 31.445 -0.963 RESID 389 (V): H 8.040 8.040 7.659 0.381 RESID 390 (V): N 118.708 118.708 120.524 -1.816 RESID 390 (V): HA 3.265 3.265 3.493 -0.228 RESID 390 (V): C 178.707 178.707 177.364 1.343 RESID 390 (V): CA 66.509 66.509 67.336 -0.827 RESID 390 (V): CB 30.439 30.439 31.639 -1.200 RESID 390 (V): H 8.091 8.091 7.999 0.092 RESID 391 (A): N 123.870 123.870 121.254 2.616 RESID 391 (A): HA 3.806 3.806 3.942 -0.136 RESID 391 (A): C 177.586 177.586 179.282 -1.696 RESID 391 (A): CA 55.067 55.067 55.336 -0.269 RESID 391 (A): CB 17.264 17.264 17.849 -0.585 RESID 391 (A): H 8.801 8.801 8.438 0.363 RESID 392 (A): N 119.704 119.704 121.105 -1.401 RESID 392 (A): HA 3.922 3.922 3.948 -0.026 RESID 392 (A): C 178.808 178.808 179.529 -0.721 RESID 392 (A): CA 55.169 55.169 55.002 0.167 RESID 392 (A): CB 18.021 18.021 18.176 -0.155 RESID 392 (A): H 8.491 8.491 7.657 0.834 RESID 393 (V): N 116.061 116.061 118.239 -2.178 RESID 393 (V): HA 3.519 3.519 3.553 -0.034 RESID 393 (V): C 174.066 174.066 178.358 -4.292 RESID 393 (V): CA 66.113 66.113 67.267 -1.154 RESID 393 (V): CB 31.613 31.613 31.313 0.300 RESID 393 (V): H 8.479 8.479 7.809 0.670 RESID 394 (T): N 120.638 120.638 116.402 4.236 RESID 394 (T): HA 3.698 3.698 3.951 -0.253 RESID 394 (T): C 175.868 175.868 176.399 -0.531 RESID 394 (T): CA 67.307 67.307 66.438 0.869 RESID 394 (T): CB 67.335 67.335 68.852 -1.517 RESID 394 (T): H 8.414 8.414 8.092 0.322 RESID 395 (L): N 119.786 119.786 121.468 -1.682 RESID 395 (L): HA 4.008 4.008 4.094 -0.086 RESID 395 (L): C 178.210 178.210 179.320 -1.110 RESID 395 (L): CA 57.298 57.298 57.798 -0.500 RESID 395 (L): CB 41.349 41.349 42.151 -0.802 RESID 395 (L): H 8.356 8.356 8.304 0.052 RESID 396 (C): N 114.171 114.171 118.645 -4.474 RESID 396 (C): HA 4.185 4.185 4.147 0.038 RESID 396 (C): C 175.397 175.397 177.328 -1.931 RESID 396 (C): CA 62.032 62.032 62.449 -0.417 RESID 396 (C): CB 26.660 26.660 26.288 0.371 RESID 396 (C): H 7.907 7.907 8.522 -0.615 RESID 397 (R): N 117.060 117.060 118.385 -1.325 RESID 397 (R): HA 4.327 4.327 4.331 -0.004 RESID 397 (R): C 176.077 176.077 177.187 -1.110 RESID 397 (R): CA 55.841 55.841 55.915 -0.074 RESID 397 (R): CB 29.749 29.749 29.391 0.358 RESID 397 (R): H 7.851 7.851 8.354 -0.503 RESID 398 (L): N 118.975 118.975 117.980 0.995 RESID 398 (L): HA 4.332 4.332 4.215 0.117 RESID 398 (L): C 175.424 175.424 177.268 -1.844 RESID 398 (L): CA 54.871 54.871 56.533 -1.662 RESID 398 (L): CB 42.004 42.004 42.301 -0.297 RESID 398 (L): H 7.745 7.745 7.688 0.057 N HA C CA CB H RESID 359 (A): 0.488 -0.619 1.083 0.884 -2.877 -0.325 RESID 360 (E): -0.661 -0.345 0.726 1.191 -3.617 -0.168 RESID 361 (E): -1.861 -0.302 0.090 0.344 -2.444 -0.113 RESID 362 (E): -1.849 -0.346 0.877 0.358 -2.749 -0.442 RESID 363 (L): -1.540 -0.511 1.265 1.222 -1.734 -0.411 RESID 364 (V): 0.848 -0.464 1.273 1.102 -1.733 -0.213 RESID 365 (E): 2.364 -0.273 -0.079 0.024 -3.183 -0.166 RESID 366 (A): -0.450 -0.102 0.016 -0.078 -1.503 -0.382 RESID 367 (D): -2.244 -0.110 -0.465 0.365 -4.532 0.005 RESID 368 (E): 1.898 0.087 -0.339 -1.738 -1.955 -0.244 RESID 369 (A): 1.629 -0.404 0.788 1.487 -0.359 0.436 RESID 370 (G): -3.854 ----- -1.142 -0.813 ----- -0.176 RESID 371 (S): -0.357 -0.276 0.248 -0.696 -0.936 -0.518 RESID 372 (V): 1.031 -0.072 -2.276 -1.587 -0.984 0.689 RESID 373 (Y): -2.616 0.068 -1.709 -1.536 -0.314 -0.471 RESID 374 (A): 0.139 -0.077 -0.920 -0.314 0.280 -0.473 RESID 375 (G): 0.863 ----- -1.179 -0.620 ----- 0.634 RESID 376 (I): -1.425 0.156 -1.969 0.036 -0.203 0.106 RESID 377 (L): -1.182 0.085 -1.520 -1.571 0.095 0.431 RESID 378 (S): -1.110 0.090 -1.568 -0.972 -0.191 -0.105 RESID 379 (Y): -3.500 -0.006 -1.283 -2.071 -0.481 -0.572 RESID 380 (G): -0.519 ----- -2.299 0.303 ----- 0.612 RESID 381 (V): -1.281 -0.013 -0.930 -0.226 -0.662 -0.394 RESID 382 (G): -1.565 ----- -2.529 -0.514 ----- 0.395 RESID 383 (F): -2.281 -0.026 -1.204 1.435 -0.479 0.559 RESID 384 (F): -2.710 0.053 -1.393 -0.903 -0.430 0.275 RESID 385 (L): -1.937 -0.083 -1.845 -0.956 -0.678 0.226 RESID 386 (F): -1.409 -0.136 -2.150 -1.128 -1.025 0.089 RESID 387 (I): -2.300 -0.351 -2.120 -0.307 -0.828 -0.358 RESID 388 (L): -1.560 -0.177 -1.682 -0.851 -0.875 -0.256 RESID 389 (V): -0.409 -0.254 -0.908 0.006 -0.963 0.381 RESID 390 (V): -1.816 -0.228 1.343 -0.827 -1.200 0.092 RESID 391 (A): 2.616 -0.136 -1.696 -0.269 -0.585 0.363 RESID 392 (A): -1.401 -0.026 -0.721 0.167 -0.155 0.834 RESID 393 (V): -2.178 -0.034 -4.292 -1.154 0.300 0.670 RESID 394 (T): 4.236 -0.253 -0.531 0.869 -1.517 0.322 RESID 395 (L): -1.682 -0.086 -1.110 -0.500 -0.802 0.052 RESID 396 (C): -4.474 0.038 -1.931 -0.417 0.371 -0.615 RESID 397 (R): -1.325 -0.004 -1.110 -0.074 0.358 -0.503 RESID 398 (L): 0.995 0.117 -1.844 -1.662 -0.297 0.057 DATA CS_STAT_INFO N RMS: 1.995 ppm Count: 40 Average Difference: 0.860 +/- 1.823 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 45 Average Difference: 0.107 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 1.519 ppm Count: 41 Average Difference: 0.918 +/- 1.225 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 41 Average Difference: 0.299 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 1.626 ppm Count: 37 Average Difference: 1.126 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 40 Average Difference: -0.008 +/- 0.412 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 358 (P): HA 4.497 4.497 4.545 -0.048 RESID 358 (P): C 175.369 175.369 176.368 -0.999 RESID 358 (P): CA 62.556 62.556 62.912 -0.356 RESID 358 (P): CB 31.352 31.352 31.164 0.188 RESID 359 (A): N 123.676 123.676 127.425 -3.749 RESID 359 (A): HA 4.247 4.247 4.486 -0.239 RESID 359 (A): C 177.476 177.476 176.796 0.680 RESID 359 (A): CA 52.308 52.308 52.001 0.307 RESID 359 (A): CB 18.465 18.465 19.913 -1.448 RESID 359 (A): H 8.342 8.342 8.118 0.224 RESID 360 (E): N 119.142 119.142 121.468 -2.326 RESID 360 (E): HA 4.150 4.150 4.514 -0.364 RESID 360 (E): C 176.229 176.229 174.752 1.477 RESID 360 (E): CA 56.903 56.903 55.815 1.088 RESID 360 (E): CB 28.168 28.168 31.401 -3.233 RESID 360 (E): H 8.401 8.401 8.335 0.066 RESID 361 (E): N 119.676 119.676 122.204 -2.528 RESID 361 (E): HA 4.181 4.181 4.546 -0.365 RESID 361 (E): C 175.868 175.868 175.256 0.612 RESID 361 (E): CA 56.465 56.465 57.096 -0.631 RESID 361 (E): CB 28.033 28.033 30.390 -2.357 RESID 361 (E): H 8.303 8.303 8.561 -0.258 RESID 362 (E): N 120.421 120.421 122.575 -2.154 RESID 362 (E): HA 4.201 4.201 4.662 -0.461 RESID 362 (E): C 175.757 175.757 175.795 -0.038 RESID 362 (E): CA 56.222 56.222 55.818 0.404 RESID 362 (E): CB 28.458 28.458 30.577 -2.119 RESID 362 (E): H 8.058 8.058 8.475 -0.417 RESID 363 (L): N 122.513 122.513 121.641 0.872 RESID 363 (L): HA 4.234 4.234 4.500 -0.266 RESID 363 (L): C 176.450 176.450 176.408 0.042 RESID 363 (L): CA 56.201 56.201 54.561 1.640 RESID 363 (L): CB 41.301 41.301 42.372 -1.071 RESID 363 (L): H 8.013 8.013 8.189 -0.176 RESID 364 (V): N 119.958 119.958 120.670 -0.712 RESID 364 (V): HA 4.075 4.075 4.375 -0.300 RESID 364 (V): C 175.503 175.503 174.703 0.800 RESID 364 (V): CA 61.769 61.769 61.971 -0.202 RESID 364 (V): CB 32.058 32.058 33.281 -1.222 RESID 364 (V): H 7.888 7.888 8.156 -0.268 RESID 365 (E): N 123.770 123.770 127.133 -3.363 RESID 365 (E): HA 4.221 4.221 4.591 -0.370 RESID 365 (E): C 175.586 175.586 174.881 0.705 RESID 365 (E): CA 55.814 55.814 55.731 0.083 RESID 365 (E): CB 28.917 28.917 31.424 -2.507 RESID 365 (E): H 8.243 8.243 8.416 -0.173 RESID 366 (A): N 124.860 124.860 126.834 -1.974 RESID 366 (A): HA 4.251 4.251 4.533 -0.282 RESID 366 (A): C 176.891 176.891 176.717 0.174 RESID 366 (A): CA 52.288 52.288 51.736 0.551 RESID 366 (A): CB 17.273 17.273 19.180 -1.907 RESID 366 (A): H 8.172 8.172 8.561 -0.389 RESID 367 (D): N 119.351 119.351 122.669 -3.318 RESID 367 (D): HA 4.541 4.541 4.599 -0.058 RESID 367 (D): C 175.854 175.854 176.470 -0.616 RESID 367 (D): CA 54.038 54.038 54.604 -0.566 RESID 367 (D): CB 38.722 38.722 41.708 -2.986 RESID 367 (D): H 8.227 8.227 8.915 -0.688 RESID 368 (E): N 120.898 120.898 118.960 1.938 RESID 368 (E): HA 4.221 4.221 4.587 -0.366 RESID 368 (E): C 175.871 175.871 176.219 -0.348 RESID 368 (E): CA 56.153 56.153 55.378 0.775 RESID 368 (E): CB 28.058 28.058 32.078 -4.020 RESID 368 (E): H 8.240 8.240 7.655 0.585 RESID 369 (A): N 124.052 124.052 122.558 1.494 RESID 369 (A): HA 4.200 4.200 4.300 -0.100 RESID 369 (A): C 177.710 177.710 178.488 -0.778 RESID 369 (A): CA 53.025 53.025 54.115 -1.090 RESID 369 (A): CB 18.297 18.297 19.145 -0.848 RESID 369 (A): H 8.211 8.211 8.459 -0.248 RESID 370 (G): N 106.939 106.939 104.794 2.145 RESID 370 (G): C 173.797 173.797 174.942 -1.145 RESID 370 (G): CA 44.925 44.925 45.643 -0.718 RESID 370 (G): H 8.260 8.260 8.611 -0.351 RESID 371 (S): N 115.674 115.674 114.998 0.676 RESID 371 (S): HA 4.410 4.410 4.672 -0.262 RESID 371 (S): C 175.503 175.503 175.167 0.336 RESID 371 (S): CA 58.354 58.354 58.768 -0.414 RESID 371 (S): CB 63.073 63.073 64.559 -1.486 RESID 371 (S): H 8.031 8.031 7.624 0.407 RESID 372 (V): N 122.743 122.743 121.129 1.614 RESID 372 (V): HA 3.888 3.888 3.932 -0.044 RESID 372 (V): C 175.837 175.837 177.702 -1.865 RESID 372 (V): CA 63.667 63.667 65.248 -1.581 RESID 372 (V): CB 31.136 31.136 32.349 -1.212 RESID 372 (V): H 8.395 8.395 7.246 1.149 RESID 373 (Y): N 118.772 118.772 120.963 -2.191 RESID 373 (Y): HA 4.360 4.360 4.224 0.136 RESID 373 (Y): C 175.419 175.419 177.164 -1.745 RESID 373 (Y): CA 58.684 58.684 60.843 -2.159 RESID 373 (Y): CB 37.783 37.783 38.444 -0.661 RESID 373 (Y): H 7.873 7.873 8.396 -0.523 RESID 374 (A): N 121.455 121.455 121.544 -0.089 RESID 374 (A): HA 4.033 4.033 4.038 -0.005 RESID 374 (A): C 178.546 178.546 179.430 -0.884 RESID 374 (A): CA 53.955 53.955 54.446 -0.491 RESID 374 (A): CB 18.175 18.175 18.016 0.159 RESID 374 (A): H 7.783 7.783 8.460 -0.677 RESID 375 (G): N 106.616 106.616 105.484 1.132 RESID 375 (G): C 174.516 174.516 175.879 -1.363 RESID 375 (G): CA 45.756 45.756 46.303 -0.547 RESID 375 (G): H 8.163 8.163 7.630 0.533 RESID 376 (I): N 119.238 119.238 120.761 -1.523 RESID 376 (I): HA 4.056 4.056 3.891 0.165 RESID 376 (I): C 176.004 176.004 177.916 -1.912 RESID 376 (I): CA 62.911 62.911 62.813 0.098 RESID 376 (I): CB 37.656 37.656 37.825 -0.170 RESID 376 (I): H 7.982 7.982 8.042 -0.060 RESID 377 (L): N 119.788 119.788 121.235 -1.447 RESID 377 (L): HA 4.084 4.084 4.012 0.072 RESID 377 (L): C 177.108 177.108 178.637 -1.529 RESID 377 (L): CA 56.865 56.865 58.511 -1.646 RESID 377 (L): CB 41.424 41.424 41.309 0.115 RESID 377 (L): H 7.983 7.983 7.567 0.416 RESID 378 (S): N 113.794 113.794 115.256 -1.462 RESID 378 (S): HA 4.142 4.142 4.079 0.063 RESID 378 (S): C 174.985 174.985 176.532 -1.547 RESID 378 (S): CA 60.562 60.562 61.690 -1.128 RESID 378 (S): CB 62.572 62.572 62.457 0.115 RESID 378 (S): H 7.838 7.838 7.962 -0.124 RESID 379 (Y): N 119.434 119.434 122.954 -3.520 RESID 379 (Y): HA 4.298 4.298 4.321 -0.023 RESID 379 (Y): C 176.968 176.968 178.253 -1.285 RESID 379 (Y): CA 59.807 59.807 61.930 -2.123 RESID 379 (Y): CB 37.722 37.722 38.199 -0.477 RESID 379 (Y): H 7.798 7.798 8.316 -0.518 RESID 380 (G): N 106.495 106.495 106.973 -0.478 RESID 380 (G): C 174.065 174.065 176.501 -2.436 RESID 380 (G): CA 47.252 47.252 47.105 0.147 RESID 380 (G): H 8.423 8.423 7.815 0.608 RESID 381 (V): N 120.614 120.614 121.894 -1.280 RESID 381 (V): HA 3.760 3.760 3.891 -0.131 RESID 381 (V): C 177.040 177.040 178.356 -1.316 RESID 381 (V): CA 66.109 66.109 65.909 0.200 RESID 381 (V): CB 30.894 30.894 30.895 -0.001 RESID 381 (V): H 8.408 8.408 8.768 -0.360 RESID 382 (G): N 106.490 106.490 108.282 -1.792 RESID 382 (G): C 173.547 173.547 176.174 -2.627 RESID 382 (G): CA 46.933 46.933 47.501 -0.568 RESID 382 (G): H 8.394 8.394 8.032 0.362 RESID 383 (F): N 120.502 120.502 122.792 -2.290 RESID 383 (F): HA 4.282 4.282 4.308 -0.026 RESID 383 (F): C 175.861 175.861 177.067 -1.206 RESID 383 (F): CA 60.779 60.779 59.351 1.428 RESID 383 (F): CB 38.669 38.669 39.148 -0.479 RESID 383 (F): H 8.500 8.500 7.943 0.557 RESID 384 (F): N 118.012 118.012 120.717 -2.705 RESID 384 (F): HA 4.068 4.068 4.015 0.053 RESID 384 (F): C 175.991 175.991 177.385 -1.394 RESID 384 (F): CA 60.974 60.974 61.886 -0.912 RESID 384 (F): CB 38.513 38.513 38.949 -0.436 RESID 384 (F): H 8.211 8.211 7.935 0.276 RESID 385 (L): N 117.459 117.459 119.397 -1.938 RESID 385 (L): HA 3.841 3.841 3.926 -0.085 RESID 385 (L): C 177.069 177.069 178.912 -1.843 RESID 385 (L): CA 57.403 57.403 58.363 -0.960 RESID 385 (L): CB 40.946 40.946 41.622 -0.676 RESID 385 (L): H 8.428 8.428 8.202 0.226 RESID 386 (F): N 118.179 118.179 119.596 -1.417 RESID 386 (F): HA 3.986 3.986 4.124 -0.138 RESID 386 (F): C 175.574 175.574 177.731 -2.157 RESID 386 (F): CA 60.974 60.974 62.101 -1.127 RESID 386 (F): CB 38.339 38.339 39.353 -1.014 RESID 386 (F): H 8.149 8.149 8.074 0.075 RESID 387 (I): N 117.287 117.287 119.549 -2.262 RESID 387 (I): HA 3.246 3.246 3.603 -0.357 RESID 387 (I): C 175.905 175.905 178.036 -2.131 RESID 387 (I): CA 63.373 63.373 63.677 -0.304 RESID 387 (I): CB 35.754 35.754 36.577 -0.823 RESID 387 (I): H 7.951 7.951 8.308 -0.357 RESID 388 (L): N 119.643 119.643 121.223 -1.580 RESID 388 (L): HA 3.765 3.765 3.946 -0.181 RESID 388 (L): C 177.687 177.687 179.354 -1.667 RESID 388 (L): CA 57.785 57.785 58.646 -0.861 RESID 388 (L): CB 40.930 40.930 41.818 -0.888 RESID 388 (L): H 7.875 7.875 8.107 -0.232 RESID 389 (V): N 117.991 117.991 118.375 -0.384 RESID 389 (V): HA 3.421 3.421 3.691 -0.270 RESID 389 (V): C 176.896 176.896 177.977 -1.081 RESID 389 (V): CA 66.705 66.705 66.537 0.168 RESID 389 (V): CB 30.482 30.482 31.282 -0.800 RESID 389 (V): H 8.040 8.040 7.665 0.375 RESID 390 (V): N 118.708 118.708 120.913 -2.205 RESID 390 (V): HA 3.265 3.265 3.606 -0.341 RESID 390 (V): C 178.707 178.707 177.419 1.288 RESID 390 (V): CA 66.509 66.509 65.904 0.605 RESID 390 (V): CB 30.439 30.439 31.095 -0.656 RESID 390 (V): H 8.091 8.091 7.995 0.096 RESID 391 (A): N 123.870 123.870 121.550 2.320 RESID 391 (A): HA 3.806 3.806 3.963 -0.157 RESID 391 (A): C 177.586 177.586 179.412 -1.826 RESID 391 (A): CA 55.067 55.067 55.377 -0.310 RESID 391 (A): CB 17.264 17.264 17.873 -0.609 RESID 391 (A): H 8.801 8.801 8.452 0.349 RESID 392 (A): N 119.704 119.704 121.279 -1.575 RESID 392 (A): HA 3.922 3.922 3.945 -0.023 RESID 392 (A): C 178.808 178.808 179.602 -0.794 RESID 392 (A): CA 55.169 55.169 55.019 0.150 RESID 392 (A): CB 18.021 18.021 18.249 -0.228 RESID 392 (A): H 8.491 8.491 7.661 0.830 RESID 393 (V): N 116.061 116.061 118.337 -2.276 RESID 393 (V): HA 3.519 3.519 3.494 0.025 RESID 393 (V): C 174.066 174.066 178.120 -4.054 RESID 393 (V): CA 66.113 66.113 67.355 -1.242 RESID 393 (V): CB 31.613 31.613 31.872 -0.259 RESID 393 (V): H 8.479 8.479 7.747 0.732 RESID 394 (T): N 120.638 120.638 116.725 3.913 RESID 394 (T): HA 3.698 3.698 3.880 -0.182 RESID 394 (T): C 175.868 175.868 176.976 -1.108 RESID 394 (T): CA 67.307 67.307 67.212 0.095 RESID 394 (T): CB 67.335 67.335 68.740 -1.405 RESID 394 (T): H 8.414 8.414 8.236 0.178 RESID 395 (L): N 119.786 119.786 121.629 -1.843 RESID 395 (L): HA 4.008 4.008 4.026 -0.018 RESID 395 (L): C 178.210 178.210 178.574 -0.364 RESID 395 (L): CA 57.298 57.298 57.958 -0.660 RESID 395 (L): CB 41.349 41.349 41.804 -0.455 RESID 395 (L): H 8.356 8.356 8.363 -0.007 RESID 396 (C): N 114.171 114.171 117.740 -3.569 RESID 396 (C): HA 4.185 4.185 4.071 0.114 RESID 396 (C): C 175.397 175.397 177.812 -2.415 RESID 396 (C): CA 62.032 62.032 63.488 -1.456 RESID 396 (C): CB 26.660 26.660 27.082 -0.422 RESID 396 (C): H 7.907 7.907 8.404 -0.497 RESID 397 (R): N 117.060 117.060 119.851 -2.791 RESID 397 (R): HA 4.327 4.327 4.135 0.192 RESID 397 (R): C 176.077 176.077 177.510 -1.433 RESID 397 (R): CA 55.841 55.841 58.556 -2.715 RESID 397 (R): CB 29.749 29.749 29.767 -0.017 RESID 397 (R): H 7.851 7.851 8.406 -0.555 RESID 398 (L): N 118.975 118.975 118.604 0.371 RESID 398 (L): HA 4.332 4.332 4.332 0.000 RESID 398 (L): C 175.424 175.424 176.863 -1.439 RESID 398 (L): CA 54.871 54.871 55.770 -0.899 RESID 398 (L): CB 42.004 42.004 42.337 -0.333 RESID 398 (L): H 7.745 7.745 7.336 0.409 N HA C CA CB H RESID 359 (A): -3.749 -0.239 0.680 0.307 -1.448 0.224 RESID 360 (E): -2.326 -0.364 1.477 1.088 -3.233 0.066 RESID 361 (E): -2.528 -0.365 0.612 -0.631 -2.357 -0.258 RESID 362 (E): -2.154 -0.461 -0.038 0.404 -2.119 -0.417 RESID 363 (L): 0.872 -0.266 0.042 1.640 -1.071 -0.176 RESID 364 (V): -0.712 -0.300 0.800 -0.202 -1.222 -0.268 RESID 365 (E): -3.363 -0.370 0.705 0.083 -2.507 -0.173 RESID 366 (A): -1.974 -0.282 0.174 0.551 -1.907 -0.389 RESID 367 (D): -3.318 -0.058 -0.616 -0.566 -2.986 -0.688 RESID 368 (E): 1.938 -0.366 -0.348 0.775 -4.020 0.585 RESID 369 (A): 1.494 -0.100 -0.778 -1.090 -0.848 -0.248 RESID 370 (G): 2.145 ----- -1.145 -0.718 ----- -0.351 RESID 371 (S): 0.676 -0.262 0.336 -0.414 -1.486 0.407 RESID 372 (V): 1.614 -0.044 -1.865 -1.581 -1.212 1.149 RESID 373 (Y): -2.191 0.136 -1.745 -2.159 -0.661 -0.523 RESID 374 (A): -0.089 -0.005 -0.884 -0.491 0.159 -0.677 RESID 375 (G): 1.132 ----- -1.363 -0.547 ----- 0.533 RESID 376 (I): -1.523 0.165 -1.912 0.098 -0.170 -0.060 RESID 377 (L): -1.447 0.072 -1.529 -1.646 0.115 0.416 RESID 378 (S): -1.462 0.063 -1.547 -1.128 0.115 -0.124 RESID 379 (Y): -3.520 -0.023 -1.285 -2.123 -0.477 -0.518 RESID 380 (G): -0.478 ----- -2.436 0.147 ----- 0.608 RESID 381 (V): -1.280 -0.131 -1.316 0.200 -0.001 -0.360 RESID 382 (G): -1.792 ----- -2.627 -0.568 ----- 0.362 RESID 383 (F): -2.290 -0.026 -1.206 1.428 -0.479 0.557 RESID 384 (F): -2.705 0.053 -1.394 -0.912 -0.436 0.276 RESID 385 (L): -1.938 -0.085 -1.843 -0.960 -0.676 0.226 RESID 386 (F): -1.417 -0.138 -2.157 -1.127 -1.014 0.075 RESID 387 (I): -2.262 -0.357 -2.131 -0.304 -0.823 -0.357 RESID 388 (L): -1.580 -0.181 -1.667 -0.861 -0.888 -0.232 RESID 389 (V): -0.384 -0.270 -1.081 0.168 -0.800 0.375 RESID 390 (V): -2.205 -0.341 1.288 0.605 -0.656 0.096 RESID 391 (A): 2.320 -0.157 -1.826 -0.310 -0.609 0.349 RESID 392 (A): -1.575 -0.023 -0.794 0.150 -0.228 0.830 RESID 393 (V): -2.276 0.025 -4.054 -1.242 -0.259 0.732 RESID 394 (T): 3.913 -0.182 -1.108 0.095 -1.405 0.178 RESID 395 (L): -1.843 -0.018 -0.364 -0.660 -0.455 -0.007 RESID 396 (C): -3.569 0.114 -2.415 -1.456 -0.422 -0.497 RESID 397 (R): -2.791 0.192 -1.433 -2.715 -0.017 -0.555 RESID 398 (L): 0.371 0.000 -1.439 -0.899 -0.333 0.409 DATA CS_STAT_INFO N RMS: 2.151 ppm Count: 40 Average Difference: 1.107 +/- 1.868 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 45 Average Difference: 0.086 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 1.521 ppm Count: 41 Average Difference: 1.006 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 41 Average Difference: 0.437 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 37 Average Difference: 0.990 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 40 Average Difference: -0.039 +/- 0.452 ppm