For BMRB entry 17812: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 110.700 -0.348 RESID 312 (G): CA 44.546 44.546 44.687 -0.141 RESID 312 (G): H 7.809 7.809 8.279 -0.470 RESID 313 (P): HA 4.433 4.433 4.550 -0.117 RESID 313 (P): CA 62.527 62.527 62.501 0.026 RESID 313 (P): CB 31.680 31.680 32.800 -1.121 RESID 314 (S): N 120.711 120.711 114.411 6.300 RESID 314 (S): HA 4.331 4.331 4.178 0.153 RESID 314 (S): C 174.789 174.789 174.544 0.245 RESID 314 (S): CA 60.627 60.627 60.136 0.491 RESID 314 (S): CB 63.925 63.925 63.414 0.511 RESID 314 (S): H 10.435 10.435 8.405 2.030 RESID 315 (C): N 125.240 125.240 122.015 3.225 RESID 315 (C): HA 4.698 4.698 4.554 0.144 RESID 315 (C): C 176.852 176.852 174.057 2.795 RESID 315 (C): CA 58.281 58.281 58.396 -0.115 RESID 315 (C): CB 32.487 32.487 28.070 4.417 RESID 315 (C): H 9.159 9.159 8.024 1.135 RESID 316 (K): N 127.250 127.250 124.150 3.100 RESID 316 (K): HA 4.005 4.005 4.348 -0.343 RESID 316 (K): C 176.341 176.341 176.521 -0.180 RESID 316 (K): CA 58.026 58.026 57.195 0.831 RESID 316 (K): CB 32.116 32.116 32.955 -0.839 RESID 316 (K): H 8.951 8.951 8.424 0.527 RESID 317 (H): N 121.622 121.622 115.997 5.625 RESID 317 (H): HA 4.367 4.367 4.702 -0.335 RESID 317 (H): C 176.348 176.348 175.933 0.415 RESID 317 (H): CA 59.351 59.351 56.942 2.409 RESID 317 (H): CB 31.034 31.034 30.056 0.978 RESID 317 (H): H 8.882 8.882 7.940 0.942 RESID 318 (C): N 115.222 115.222 117.546 -2.324 RESID 318 (C): HA 4.839 4.839 4.825 0.014 RESID 318 (C): C 176.909 176.909 174.951 1.958 RESID 318 (C): CA 58.040 58.040 56.828 1.212 RESID 318 (C): CB 31.925 31.925 27.960 3.965 RESID 318 (C): H 8.081 8.081 8.353 -0.272 RESID 319 (K): N 119.827 119.827 121.535 -1.708 RESID 319 (K): HA 3.886 3.886 3.924 -0.038 RESID 319 (K): C 174.670 174.670 178.269 -3.599 RESID 319 (K): CA 57.728 57.728 59.962 -2.234 RESID 319 (K): CB 28.902 28.902 32.292 -3.390 RESID 319 (K): H 7.895 7.895 8.049 -0.154 RESID 320 (D): N 117.610 117.610 117.406 0.204 RESID 320 (D): HA 4.206 4.206 4.487 -0.281 RESID 320 (D): C 174.861 174.861 177.163 -2.302 RESID 320 (D): CA 54.551 54.551 56.623 -2.072 RESID 320 (D): CB 38.354 38.354 40.187 -1.833 RESID 320 (D): H 8.873 8.873 8.699 0.174 RESID 321 (D): N 118.813 118.813 118.321 0.492 RESID 321 (D): HA 4.595 4.595 4.781 -0.186 RESID 321 (D): C 176.386 176.386 177.284 -0.898 RESID 321 (D): CA 53.781 53.781 53.666 0.115 RESID 321 (D): CB 40.782 40.782 40.010 0.772 RESID 321 (D): H 7.212 7.212 8.230 -1.018 RESID 322 (V): N 122.228 122.228 121.754 0.474 RESID 322 (V): HA 3.866 3.866 3.727 0.139 RESID 322 (V): CA 63.885 63.885 65.822 -1.937 RESID 322 (V): CB 31.385 31.385 32.260 -0.875 RESID 322 (V): H 8.060 8.060 7.418 0.642 RESID 323 (N): N 117.787 117.787 115.865 1.922 RESID 323 (N): HA 4.710 4.710 4.466 0.244 RESID 323 (N): CA 54.065 54.065 54.795 -0.730 RESID 323 (N): CB 38.876 38.876 38.301 0.575 RESID 323 (N): H 8.486 8.486 8.571 -0.085 RESID 324 (R): N 120.106 120.106 120.094 0.012 RESID 324 (R): HA 4.632 4.632 4.305 0.327 RESID 324 (R): C 175.881 175.881 174.912 0.969 RESID 324 (R): CA 54.488 54.488 55.491 -1.003 RESID 324 (R): CB 32.709 32.709 31.385 1.324 RESID 324 (R): H 7.955 7.955 7.934 0.021 RESID 325 (L): N 123.983 123.983 121.338 2.645 RESID 325 (L): HA 4.422 4.422 4.444 -0.022 RESID 325 (L): C 177.647 177.647 176.596 1.051 RESID 325 (L): CA 54.910 54.910 55.120 -0.210 RESID 325 (L): CB 42.720 42.720 42.879 -0.159 RESID 325 (L): H 8.423 8.423 8.193 0.230 RESID 326 (C): N 123.693 123.693 124.730 -1.037 RESID 326 (C): HA 4.474 4.474 4.821 -0.347 RESID 326 (C): C 174.472 174.472 175.641 -1.169 RESID 326 (C): CA 60.503 60.503 57.168 3.335 RESID 326 (C): CB 32.551 32.551 30.787 1.764 RESID 326 (C): H 9.277 9.277 8.586 0.691 RESID 327 (R): N 126.881 126.881 122.743 4.138 RESID 327 (R): HA 4.579 4.579 4.082 0.497 RESID 327 (R): C 175.128 175.128 177.888 -2.760 RESID 327 (R): CA 56.522 56.522 58.877 -2.355 RESID 327 (R): CB 29.116 29.116 30.183 -1.067 RESID 327 (R): H 8.880 8.880 8.626 0.254 RESID 328 (V): N 123.112 123.112 118.761 4.351 RESID 328 (V): HA 4.139 4.139 3.840 0.299 RESID 328 (V): C 176.618 176.618 176.832 -0.214 RESID 328 (V): CA 65.790 65.790 65.404 0.386 RESID 328 (V): CB 32.296 32.296 32.084 0.212 RESID 328 (V): H 9.058 9.058 7.831 1.227 RESID 329 (C): N 117.822 117.822 116.942 0.880 RESID 329 (C): HA 4.975 4.975 4.734 0.241 RESID 329 (C): C 174.466 174.466 173.091 1.375 RESID 329 (C): CA 58.446 58.446 56.411 2.035 RESID 329 (C): CB 31.850 31.850 25.448 6.402 RESID 329 (C): H 8.372 8.372 7.642 0.730 RESID 330 (A): N 130.671 130.671 123.595 7.076 RESID 330 (A): HA 4.575 4.575 4.539 0.036 RESID 330 (A): C 175.000 175.000 175.212 -0.212 RESID 330 (A): CA 50.393 50.393 51.082 -0.689 RESID 330 (A): CB 19.244 19.244 20.790 -1.546 RESID 330 (A): H 7.030 7.030 7.545 -0.515 RESID 331 (C): N 118.585 118.585 119.481 -0.896 RESID 331 (C): HA 3.587 3.587 4.604 -1.017 RESID 331 (C): C 177.953 177.953 176.888 1.065 RESID 331 (C): CA 60.241 60.241 59.023 1.218 RESID 331 (C): CB 30.524 30.524 27.869 2.655 RESID 331 (C): H 7.081 7.081 8.842 -1.761 RESID 332 (H): N 127.546 127.546 127.292 0.254 RESID 332 (H): HA 4.752 4.752 4.246 0.506 RESID 332 (H): C 174.236 174.236 175.199 -0.963 RESID 332 (H): CA 56.287 56.287 58.464 -2.177 RESID 332 (H): CB 28.769 28.769 29.967 -1.198 RESID 332 (H): H 9.757 9.757 8.860 0.897 RESID 333 (L): N 118.061 118.061 116.302 1.759 RESID 333 (L): HA 4.580 4.580 4.082 0.498 RESID 333 (L): C 177.564 177.564 178.677 -1.113 RESID 333 (L): CA 56.046 56.046 55.545 0.500 RESID 333 (L): CB 42.986 42.986 42.590 0.396 RESID 333 (L): H 8.773 8.773 7.577 1.196 RESID 334 (C): N 118.393 118.393 115.422 2.971 RESID 334 (C): HA 5.084 5.084 4.433 0.651 RESID 334 (C): C 176.736 176.736 176.218 0.518 RESID 334 (C): CA 58.973 58.973 59.869 -0.896 RESID 334 (C): CB 32.481 32.481 27.695 4.786 RESID 334 (C): H 8.310 8.310 8.298 0.012 RESID 335 (G): N 115.992 115.992 110.477 5.515 RESID 335 (G): C 172.059 172.059 174.618 -2.559 RESID 335 (G): CA 45.652 45.652 45.064 0.588 RESID 335 (G): H 8.596 8.596 8.720 -0.124 RESID 336 (G): N 111.360 111.360 106.822 4.538 RESID 336 (G): C 174.101 174.101 173.544 0.557 RESID 336 (G): CA 44.987 44.987 43.931 1.056 RESID 336 (G): H 9.594 9.594 7.816 1.778 RESID 337 (R): N 118.859 118.859 119.278 -0.419 RESID 337 (R): HA 4.413 4.413 4.581 -0.168 RESID 337 (R): C 177.635 177.635 176.711 0.924 RESID 337 (R): CA 55.364 55.364 55.589 -0.225 RESID 337 (R): CB 31.337 31.337 30.297 1.040 RESID 337 (R): H 8.827 8.827 8.562 0.265 RESID 338 (Q): N 120.950 120.950 119.077 1.873 RESID 338 (Q): HA 4.376 4.376 4.128 0.248 RESID 338 (Q): C 176.420 176.420 175.979 0.441 RESID 338 (Q): CA 55.694 55.694 58.366 -2.672 RESID 338 (Q): CB 28.096 28.096 28.988 -0.892 RESID 338 (Q): H 9.568 9.568 8.439 1.129 RESID 339 (D): N 117.880 117.880 115.036 2.844 RESID 339 (D): HA 4.625 4.625 4.877 -0.252 RESID 339 (D): CA 55.283 55.283 52.995 2.288 RESID 339 (D): CB 41.092 41.092 40.544 0.548 RESID 339 (D): H 9.681 9.681 8.071 1.610 RESID 340 (P): HA 4.140 4.140 3.809 0.331 RESID 340 (P): C 177.463 177.463 178.088 -0.625 RESID 340 (P): CA 65.883 65.883 64.549 1.334 RESID 340 (P): CB 30.045 30.045 31.861 -1.817 RESID 341 (D): N 115.117 115.117 117.341 -2.224 RESID 341 (D): HA 4.642 4.642 4.391 0.251 RESID 341 (D): C 175.663 175.663 176.836 -1.173 RESID 341 (D): CA 54.735 54.735 55.904 -1.169 RESID 341 (D): CB 39.135 39.135 39.849 -0.714 RESID 341 (D): H 9.176 9.176 8.216 0.960 RESID 342 (K): N 117.582 117.582 116.614 0.968 RESID 342 (K): HA 4.351 4.351 4.384 -0.033 RESID 342 (K): CA 54.496 54.496 55.475 -0.979 RESID 342 (K): CB 33.968 33.968 33.030 0.938 RESID 342 (K): H 8.056 8.056 7.554 0.502 RESID 343 (Q): N 119.535 119.535 120.145 -0.610 RESID 343 (Q): HA 4.510 4.510 4.042 0.468 RESID 343 (Q): C 175.176 175.176 174.761 0.415 RESID 343 (Q): CA 54.652 54.652 55.036 -0.384 RESID 343 (Q): CB 29.270 29.270 28.872 0.398 RESID 343 (Q): H 7.174 7.174 7.197 -0.023 RESID 344 (L): N 124.836 124.836 127.070 -2.234 RESID 344 (L): HA 4.307 4.307 4.520 -0.213 RESID 344 (L): CA 53.564 53.564 53.739 -0.175 RESID 344 (L): CB 44.381 44.381 43.480 0.901 RESID 344 (L): H 8.215 8.215 8.516 -0.301 RESID 345 (M): N 119.349 119.349 119.290 0.059 RESID 345 (M): HA 5.433 5.433 5.455 -0.022 RESID 345 (M): C 175.462 175.462 175.913 -0.451 RESID 345 (M): CA 52.877 52.877 53.986 -1.109 RESID 345 (M): CB 32.312 32.312 35.635 -3.323 RESID 345 (M): H 8.086 8.086 8.164 -0.078 RESID 346 (C): N 124.792 124.792 124.901 -0.109 RESID 346 (C): HA 4.751 4.751 4.612 0.139 RESID 346 (C): C 177.998 177.998 176.227 1.771 RESID 346 (C): CA 60.088 60.088 58.417 1.671 RESID 346 (C): CB 32.345 32.345 28.974 3.371 RESID 346 (C): H 9.088 9.088 9.214 -0.126 RESID 347 (D): N 129.440 129.440 128.315 1.125 RESID 347 (D): HA 4.624 4.624 4.654 -0.030 RESID 347 (D): C 174.755 174.755 177.762 -3.007 RESID 347 (D): CA 57.932 57.932 56.619 1.313 RESID 347 (D): CB 41.115 41.115 40.926 0.189 RESID 347 (D): H 9.154 9.154 8.709 0.445 RESID 348 (E): N 124.253 124.253 118.281 5.972 RESID 348 (E): HA 4.895 4.895 4.238 0.657 RESID 348 (E): C 176.439 176.439 177.468 -1.029 RESID 348 (E): CA 58.673 58.673 58.573 0.100 RESID 348 (E): CB 30.510 30.510 30.088 0.422 RESID 348 (E): H 9.615 9.615 8.804 0.811 RESID 349 (C): N 119.153 119.153 116.581 2.572 RESID 349 (C): HA 4.778 4.778 4.708 0.070 RESID 349 (C): CA 60.216 60.216 59.134 1.082 RESID 349 (C): CB 32.008 32.008 28.440 3.568 RESID 349 (C): H 8.522 8.522 7.692 0.830 RESID 350 (D): N 115.218 115.218 118.494 -3.276 RESID 350 (D): HA 4.492 4.492 4.408 0.084 RESID 350 (D): CA 55.086 55.086 55.706 -0.620 RESID 350 (D): CB 41.386 41.386 38.286 3.100 RESID 350 (D): H 7.813 7.813 8.689 -0.876 RESID 351 (M): N 117.029 117.029 116.301 0.728 RESID 351 (M): HA 4.520 4.520 4.759 -0.239 RESID 351 (M): C 173.497 173.497 174.376 -0.879 RESID 351 (M): CA 54.706 54.706 54.147 0.559 RESID 351 (M): CB 34.605 34.605 36.842 -2.237 RESID 351 (M): H 8.162 8.162 7.523 0.639 RESID 352 (A): N 123.068 123.068 122.681 0.387 RESID 352 (A): HA 5.528 5.528 5.148 0.380 RESID 352 (A): C 177.545 177.545 176.359 1.186 RESID 352 (A): CA 49.943 49.943 51.407 -1.464 RESID 352 (A): CB 22.111 22.111 20.371 1.740 RESID 352 (A): H 8.499 8.499 8.493 0.006 RESID 353 (F): N 116.057 116.057 118.917 -2.860 RESID 353 (F): HA 5.106 5.106 4.944 0.162 RESID 353 (F): C 176.868 176.868 176.897 -0.029 RESID 353 (F): CA 56.416 56.416 57.033 -0.617 RESID 353 (F): CB 43.111 43.111 43.316 -0.205 RESID 353 (F): H 9.164 9.164 8.252 0.912 RESID 354 (H): N 124.053 124.053 122.047 2.006 RESID 354 (H): HA 4.650 4.650 4.325 0.325 RESID 354 (H): C 180.505 180.505 176.964 3.541 RESID 354 (H): CA 58.931 58.931 57.349 1.582 RESID 354 (H): CB 31.235 31.235 29.582 1.653 RESID 354 (H): H 9.388 9.388 9.083 0.305 RESID 355 (I): N 115.081 115.081 117.403 -2.322 RESID 355 (I): HA 3.928 3.928 3.665 0.263 RESID 355 (I): C 175.451 175.451 175.902 -0.451 RESID 355 (I): CA 65.726 65.726 64.072 1.654 RESID 355 (I): CB 36.292 36.292 36.839 -0.547 RESID 355 (I): H 8.568 8.568 8.351 0.217 RESID 356 (Y): N 110.787 110.787 113.362 -2.575 RESID 356 (Y): HA 4.801 4.801 4.609 0.192 RESID 356 (Y): C 177.073 177.073 175.487 1.586 RESID 356 (Y): CA 55.362 55.362 57.943 -2.581 RESID 356 (Y): CB 36.767 36.767 38.594 -1.827 RESID 356 (Y): H 6.117 6.117 7.528 -1.411 RESID 357 (C): N 121.584 121.584 117.413 4.171 RESID 357 (C): HA 4.537 4.537 3.657 0.880 RESID 357 (C): C 174.868 174.868 175.420 -0.552 RESID 357 (C): CA 62.349 62.349 59.112 3.237 RESID 357 (C): CB 31.087 31.087 25.809 5.278 RESID 357 (C): H 7.603 7.603 6.539 1.064 RESID 358 (L): N 119.134 119.134 121.240 -2.106 RESID 358 (L): HA 4.040 4.040 4.225 -0.185 RESID 358 (L): CA 55.465 55.465 55.238 0.227 RESID 358 (L): CB 44.020 44.020 42.046 1.974 RESID 358 (L): H 6.387 6.387 7.452 -1.065 RESID 359 (D): N 117.020 117.020 121.626 -4.606 RESID 359 (D): HA 4.985 4.985 4.489 0.496 RESID 359 (D): CA 50.354 50.354 56.378 -6.024 RESID 359 (D): CB 43.465 43.465 39.521 3.944 RESID 359 (D): H 8.167 8.167 8.459 -0.292 RESID 360 (P): HA 5.202 5.202 4.562 0.640 RESID 360 (P): CA 62.131 62.131 62.101 0.030 RESID 360 (P): CB 33.173 33.173 31.309 1.864 RESID 361 (P): HA 4.462 4.462 4.511 -0.049 RESID 361 (P): C 177.733 177.733 177.130 0.603 RESID 361 (P): CA 63.068 63.068 62.013 1.056 RESID 361 (P): CB 32.301 32.301 32.761 -0.460 RESID 362 (L): N 121.043 121.043 121.112 -0.069 RESID 362 (L): HA 4.761 4.761 4.453 0.308 RESID 362 (L): C 177.392 177.392 178.237 -0.845 RESID 362 (L): CA 53.621 53.621 54.869 -1.248 RESID 362 (L): CB 43.759 43.759 42.019 1.740 RESID 362 (L): H 7.798 7.798 8.259 -0.461 RESID 363 (S): N 115.324 115.324 116.233 -0.909 RESID 363 (S): HA 4.377 4.377 4.280 0.097 RESID 363 (S): C 174.070 174.070 175.022 -0.952 RESID 363 (S): CA 59.341 59.341 60.071 -0.730 RESID 363 (S): CB 63.871 63.871 63.629 0.242 RESID 363 (S): H 8.899 8.899 8.667 0.232 RESID 364 (S): N 112.898 112.898 113.632 -0.734 RESID 364 (S): HA 4.451 4.451 4.546 -0.095 RESID 364 (S): C 173.066 173.066 172.874 0.192 RESID 364 (S): CA 56.852 56.852 57.900 -1.048 RESID 364 (S): CB 65.197 65.197 64.385 0.812 RESID 364 (S): H 7.460 7.460 7.732 -0.272 RESID 365 (V): N 123.433 123.433 124.980 -1.547 RESID 365 (V): HA 3.820 3.820 4.494 -0.674 RESID 365 (V): CA 61.613 61.613 58.710 2.903 RESID 365 (V): CB 32.428 32.428 33.057 -0.629 RESID 365 (V): H 8.695 8.695 8.339 0.356 RESID 366 (P): HA 4.457 4.457 4.729 -0.272 RESID 366 (P): C 175.679 175.679 176.115 -0.436 RESID 366 (P): CA 63.224 63.224 62.584 0.640 RESID 366 (P): CB 32.526 32.526 32.548 -0.022 RESID 367 (S): N 116.079 116.079 118.535 -2.456 RESID 367 (S): HA 4.456 4.456 4.437 0.019 RESID 367 (S): C 174.796 174.796 176.066 -1.270 RESID 367 (S): CA 58.855 58.855 59.482 -0.627 RESID 367 (S): CB 64.091 64.091 64.144 -0.053 RESID 367 (S): H 8.648 8.648 8.678 -0.030 RESID 368 (E): N 122.642 122.642 121.478 1.164 RESID 368 (E): HA 4.275 4.275 4.255 0.020 RESID 368 (E): CA 57.631 57.631 57.483 0.148 RESID 368 (E): CB 30.124 30.124 30.050 0.074 RESID 368 (E): H 8.629 8.629 8.501 0.128 RESID 369 (D): N 120.686 120.686 120.185 0.501 RESID 369 (D): HA 4.332 4.332 4.580 -0.248 RESID 369 (D): CA 57.181 57.181 53.866 3.315 RESID 369 (D): CB 41.404 41.404 41.248 0.156 RESID 369 (D): H 8.614 8.614 8.046 0.568 RESID 370 (E): N 115.631 115.631 123.642 -8.011 RESID 370 (E): HA 4.861 4.861 4.212 0.649 RESID 370 (E): C 175.047 175.047 175.795 -0.748 RESID 370 (E): CA 54.687 54.687 56.719 -2.032 RESID 370 (E): CB 32.837 32.837 30.159 2.678 RESID 370 (E): H 7.823 7.823 8.584 -0.761 RESID 371 (W): N 124.056 124.056 125.733 -1.677 RESID 371 (W): HA 4.311 4.311 4.690 -0.379 RESID 371 (W): C 171.586 171.586 173.676 -2.090 RESID 371 (W): CA 59.845 59.845 56.157 3.688 RESID 371 (W): CB 31.317 31.317 30.290 1.027 RESID 371 (W): H 9.205 9.205 8.430 0.775 RESID 372 (Y): N 122.933 122.933 122.796 0.137 RESID 372 (Y): HA 5.217 5.217 4.126 1.091 RESID 372 (Y): C 173.821 173.821 175.293 -1.472 RESID 372 (Y): CA 54.963 54.963 55.243 -0.280 RESID 372 (Y): CB 41.593 41.593 40.247 1.346 RESID 372 (Y): H 6.907 6.907 7.905 -0.998 RESID 373 (C): N 127.647 127.647 119.261 8.386 RESID 373 (C): HA 3.530 3.530 3.417 0.113 RESID 373 (C): CA 57.539 57.539 55.556 1.983 RESID 373 (C): CB 30.549 30.549 26.347 4.202 RESID 373 (C): H 9.310 9.310 7.940 1.370 RESID 374 (P): HA 3.987 3.987 3.969 0.018 RESID 374 (P): C 178.008 178.008 178.856 -0.848 RESID 374 (P): CA 65.504 65.504 65.721 -0.217 RESID 374 (P): CB 32.293 32.293 31.735 0.558 RESID 375 (E): N 116.759 116.759 117.295 -0.536 RESID 375 (E): HA 4.237 4.237 4.071 0.166 RESID 375 (E): C 177.054 177.054 177.361 -0.307 RESID 375 (E): CA 58.479 58.479 58.958 -0.479 RESID 375 (E): CB 30.939 30.939 29.421 1.518 RESID 375 (E): H 8.111 8.111 8.673 -0.562 RESID 376 (C): N 122.642 122.642 116.506 6.136 RESID 376 (C): HA 4.055 4.055 4.172 -0.117 RESID 376 (C): CA 62.498 62.498 62.047 0.451 RESID 376 (C): CB 31.379 31.379 26.902 4.477 RESID 376 (C): H 8.075 8.075 7.356 0.719 RESID 377 (R): N 117.680 117.680 119.730 -2.050 RESID 377 (R): HA 3.948 3.948 4.014 -0.066 RESID 377 (R): C 56.425 56.425 177.719 -121.294 RESID 377 (R): CB 30.678 30.678 30.073 0.605 RESID 377 (R): H 7.856 7.856 7.832 0.024 RESID 378 (N): N 119.726 119.726 115.855 3.871 RESID 378 (N): HA 4.695 4.695 4.706 -0.011 RESID 378 (N): C 173.554 173.554 174.752 -1.198 RESID 378 (N): CA 53.204 53.204 53.321 -0.117 RESID 378 (N): CB 39.516 39.516 38.605 0.911 RESID 378 (N): H 8.189 8.189 8.013 0.176 N HA C CA CB H RESID 313 (P): ----- -0.117 ----- 0.026 -1.121 ----- RESID 314 (S): 6.300 0.153 0.245 0.491 0.511 2.030 RESID 315 (C): 3.225 0.144 2.795 -0.115 4.417 1.135 RESID 316 (K): 3.100 -0.343 -0.180 0.831 -0.839 0.527 RESID 317 (H): 5.625 -0.335 0.415 2.409 0.978 0.942 RESID 318 (C): -2.324 0.014 1.958 1.212 3.965 -0.272 RESID 319 (K): -1.708 -0.038 -3.599 -2.234 -3.390 -0.154 RESID 320 (D): 0.204 -0.281 -2.302 -2.072 -1.833 0.174 RESID 321 (D): 0.492 -0.186 -0.898 0.115 0.772 -1.018 RESID 322 (V): 0.474 0.139 ----- -1.937 -0.875 0.642 RESID 323 (N): 1.922 0.244 ----- -0.730 0.575 -0.085 RESID 324 (R): 0.012 0.327 0.969 -1.003 1.324 0.021 RESID 325 (L): 2.645 -0.022 1.051 -0.210 -0.159 0.230 RESID 326 (C): -1.037 -0.347 -1.169 3.335 1.764 0.691 RESID 327 (R): 4.138 0.497 -2.760 -2.355 -1.067 0.254 RESID 328 (V): 4.351 0.299 -0.214 0.386 0.212 1.227 RESID 329 (C): 0.880 0.241 1.375 2.035 6.402 0.730 RESID 330 (A): 7.076 0.036 -0.212 -0.689 -1.546 -0.515 RESID 331 (C): -0.896 -1.017 1.065 1.218 2.655 -1.761 RESID 332 (H): 0.254 0.506 -0.963 -2.177 -1.198 0.897 RESID 333 (L): 1.759 0.498 -1.113 0.500 0.396 1.196 RESID 334 (C): 2.971 0.651 0.518 -0.896 4.786 0.012 RESID 335 (G): 5.515 ----- -2.559 0.588 ----- -0.124 RESID 336 (G): 4.538 ----- 0.557 1.056 ----- 1.778 RESID 337 (R): -0.419 -0.168 0.924 -0.225 1.040 0.265 RESID 338 (Q): 1.873 0.248 0.441 -2.672 -0.892 1.129 RESID 339 (D): 2.844 -0.252 ----- 2.288 0.548 1.610 RESID 340 (P): ----- 0.331 -0.625 1.334 -1.817 ----- RESID 341 (D): -2.224 0.251 -1.173 -1.169 -0.714 0.960 RESID 342 (K): 0.968 -0.033 ----- -0.979 0.938 0.502 RESID 343 (Q): -0.610 0.468 0.415 -0.384 0.398 -0.023 RESID 344 (L): -2.234 -0.213 ----- -0.175 0.901 -0.301 RESID 345 (M): 0.059 -0.022 -0.451 -1.109 -3.323 -0.078 RESID 346 (C): -0.109 0.139 1.771 1.671 3.371 -0.126 RESID 347 (D): 1.125 -0.030 -3.007 1.313 0.189 0.445 RESID 348 (E): 5.972 0.657 -1.029 0.100 0.422 0.811 RESID 349 (C): 2.572 0.070 ----- 1.082 3.568 0.830 RESID 350 (D): -3.276 0.084 ----- -0.620 3.100 -0.876 RESID 351 (M): 0.728 -0.239 -0.879 0.559 -2.237 0.639 RESID 352 (A): 0.387 0.380 1.186 -1.464 1.740 0.006 RESID 353 (F): -2.860 0.162 -0.029 -0.617 -0.205 0.912 RESID 354 (H): 2.006 0.325 3.541 1.582 1.653 0.305 RESID 355 (I): -2.322 0.263 -0.451 1.654 -0.547 0.217 RESID 356 (Y): -2.575 0.192 1.586 -2.581 -1.827 -1.411 RESID 357 (C): 4.171 0.880 -0.552 3.237 5.278 1.064 RESID 358 (L): -2.106 -0.185 ----- 0.227 1.974 -1.065 RESID 359 (D): -4.606 0.496 ----- -6.024 3.944 -0.292 RESID 360 (P): ----- 0.640 ----- 0.030 1.864 ----- RESID 361 (P): ----- -0.049 0.603 1.056 -0.460 ----- RESID 362 (L): -0.069 0.308 -0.845 -1.248 1.740 -0.461 RESID 363 (S): -0.909 0.097 -0.952 -0.730 0.242 0.232 RESID 364 (S): -0.734 -0.095 0.192 -1.048 0.812 -0.272 RESID 365 (V): -1.547 -0.674 ----- 2.903 -0.629 0.356 RESID 366 (P): ----- -0.272 -0.436 0.640 -0.022 ----- RESID 367 (S): -2.456 0.019 -1.270 -0.627 -0.053 -0.030 RESID 368 (E): 1.164 0.020 ----- 0.148 0.074 0.128 RESID 369 (D): 0.501 -0.248 ----- 3.315 0.156 0.568 RESID 370 (E): -8.011 0.649 -0.748 -2.032 2.678 -0.761 RESID 371 (W): -1.677 -0.379 -2.090 3.688 1.027 0.775 RESID 372 (Y): 0.137 1.091 -1.472 -0.280 1.346 -0.998 RESID 373 (C): 8.386 0.113 ----- 1.983 4.202 1.370 RESID 374 (P): ----- 0.018 -0.848 -0.217 0.558 ----- RESID 375 (E): -0.536 0.166 -0.307 -0.479 1.518 -0.562 RESID 376 (C): 6.136 -0.117 ----- 0.451 4.477 0.719 RESID 377 (R): -2.050 -0.066 -121.294 ----- 0.605 0.024 RESID 378 (N): 3.871 -0.011 -1.198 -0.117 0.911 0.176 DATA CS_STAT_INFO N RMS: 3.172 ppm Count: 61 Average Difference: -0.832 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 70 Average Difference: -0.079 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 17.213 ppm Count: 50 Average Difference: 2.680 +/- 17.175 ppm DATA CS_STAT_INFO CA RMS: 1.676 ppm Count: 66 Average Difference: -0.062 +/- 1.688 ppm DATA CS_STAT_INFO CB RMS: 2.201 ppm Count: 64 Average Difference: -0.864 +/- 2.040 ppm DATA CS_STAT_INFO HN RMS: 0.797 ppm Count: 61 Average Difference: -0.244 +/- 0.765 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 110.368 -0.016 RESID 312 (G): CA 44.546 44.546 44.270 0.276 RESID 312 (G): H 7.809 7.809 8.214 -0.405 RESID 313 (P): HA 4.433 4.433 4.433 -0.000 RESID 313 (P): CA 62.527 62.527 63.240 -0.713 RESID 313 (P): CB 31.680 31.680 32.332 -0.652 RESID 314 (S): N 120.711 120.711 116.612 4.099 RESID 314 (S): HA 4.331 4.331 4.289 0.042 RESID 314 (S): C 174.789 174.789 174.491 0.298 RESID 314 (S): CA 60.627 60.627 59.455 1.172 RESID 314 (S): CB 63.925 63.925 63.025 0.900 RESID 314 (S): H 10.435 10.435 8.413 2.022 RESID 315 (C): N 125.240 125.240 121.654 3.586 RESID 315 (C): HA 4.698 4.698 4.708 -0.010 RESID 315 (C): C 176.852 176.852 174.738 2.114 RESID 315 (C): CA 58.281 58.281 58.057 0.224 RESID 315 (C): CB 32.487 32.487 28.485 4.002 RESID 315 (C): H 9.159 9.159 7.975 1.184 RESID 316 (K): N 127.250 127.250 125.847 1.403 RESID 316 (K): HA 4.005 4.005 4.326 -0.321 RESID 316 (K): C 176.341 176.341 177.486 -1.145 RESID 316 (K): CA 58.026 58.026 57.868 0.158 RESID 316 (K): CB 32.116 32.116 32.619 -0.503 RESID 316 (K): H 8.951 8.951 8.649 0.302 RESID 317 (H): N 121.622 121.622 118.762 2.860 RESID 317 (H): HA 4.367 4.367 4.517 -0.150 RESID 317 (H): C 176.348 176.348 176.910 -0.562 RESID 317 (H): CA 59.351 59.351 59.080 0.272 RESID 317 (H): CB 31.034 31.034 29.393 1.641 RESID 317 (H): H 8.882 8.882 7.975 0.907 RESID 318 (C): N 115.222 115.222 117.296 -2.074 RESID 318 (C): HA 4.839 4.839 4.339 0.500 RESID 318 (C): C 176.909 176.909 176.035 0.874 RESID 318 (C): CA 58.040 58.040 61.585 -3.545 RESID 318 (C): CB 31.925 31.925 26.131 5.794 RESID 318 (C): H 8.081 8.081 7.835 0.246 RESID 319 (K): N 119.827 119.827 118.469 1.358 RESID 319 (K): HA 3.886 3.886 4.042 -0.155 RESID 319 (K): C 174.670 174.670 178.272 -3.602 RESID 319 (K): CA 57.728 57.728 59.207 -1.479 RESID 319 (K): CB 28.902 28.902 32.312 -3.410 RESID 319 (K): H 7.895 7.895 8.253 -0.358 RESID 320 (D): N 117.610 117.610 118.839 -1.229 RESID 320 (D): HA 4.206 4.206 4.494 -0.288 RESID 320 (D): C 174.861 174.861 177.071 -2.210 RESID 320 (D): CA 54.551 54.551 56.513 -1.962 RESID 320 (D): CB 38.354 38.354 41.046 -2.692 RESID 320 (D): H 8.873 8.873 7.816 1.057 RESID 321 (D): N 118.813 118.813 118.515 0.298 RESID 321 (D): HA 4.595 4.595 4.997 -0.402 RESID 321 (D): C 176.386 176.386 176.489 -0.103 RESID 321 (D): CA 53.781 53.781 53.356 0.425 RESID 321 (D): CB 40.782 40.782 40.411 0.371 RESID 321 (D): H 7.212 7.212 7.607 -0.395 RESID 322 (V): N 122.228 122.228 118.056 4.172 RESID 322 (V): HA 3.866 3.866 3.819 0.047 RESID 322 (V): CA 63.885 63.885 64.639 -0.754 RESID 322 (V): CB 31.385 31.385 31.923 -0.538 RESID 322 (V): H 8.060 8.060 7.661 0.399 RESID 323 (N): N 117.787 117.787 115.390 2.397 RESID 323 (N): HA 4.710 4.710 4.646 0.064 RESID 323 (N): CA 54.065 54.065 53.743 0.321 RESID 323 (N): CB 38.876 38.876 38.231 0.645 RESID 323 (N): H 8.486 8.486 8.285 0.201 RESID 324 (R): N 120.106 120.106 119.617 0.489 RESID 324 (R): HA 4.632 4.632 4.473 0.159 RESID 324 (R): C 175.881 175.881 174.726 1.155 RESID 324 (R): CA 54.488 54.488 55.282 -0.794 RESID 324 (R): CB 32.709 32.709 32.183 0.526 RESID 324 (R): H 7.955 7.955 7.658 0.297 RESID 325 (L): N 123.983 123.983 122.267 1.716 RESID 325 (L): HA 4.422 4.422 4.490 -0.068 RESID 325 (L): C 177.647 177.647 176.661 0.986 RESID 325 (L): CA 54.910 54.910 54.923 -0.013 RESID 325 (L): CB 42.720 42.720 43.169 -0.448 RESID 325 (L): H 8.423 8.423 8.241 0.182 RESID 326 (C): N 123.693 123.693 124.649 -0.956 RESID 326 (C): HA 4.474 4.474 4.811 -0.337 RESID 326 (C): C 174.472 174.472 175.805 -1.333 RESID 326 (C): CA 60.503 60.503 57.270 3.233 RESID 326 (C): CB 32.551 32.551 30.355 2.196 RESID 326 (C): H 9.277 9.277 8.575 0.702 RESID 327 (R): N 126.881 126.881 124.567 2.314 RESID 327 (R): HA 4.579 4.579 4.144 0.435 RESID 327 (R): C 175.128 175.128 177.823 -2.695 RESID 327 (R): CA 56.522 56.522 58.548 -2.026 RESID 327 (R): CB 29.116 29.116 30.258 -1.141 RESID 327 (R): H 8.880 8.880 8.792 0.088 RESID 328 (V): N 123.112 123.112 118.344 4.768 RESID 328 (V): HA 4.139 4.139 3.853 0.286 RESID 328 (V): C 176.618 176.618 176.658 -0.040 RESID 328 (V): CA 65.790 65.790 64.513 1.277 RESID 328 (V): CB 32.296 32.296 32.064 0.232 RESID 328 (V): H 9.058 9.058 7.932 1.126 RESID 329 (C): N 117.822 117.822 117.398 0.424 RESID 329 (C): HA 4.975 4.975 4.750 0.225 RESID 329 (C): C 174.466 174.466 173.564 0.902 RESID 329 (C): CA 58.446 58.446 56.462 1.984 RESID 329 (C): CB 31.850 31.850 25.559 6.291 RESID 329 (C): H 8.372 8.372 7.690 0.682 RESID 330 (A): N 130.671 130.671 124.820 5.851 RESID 330 (A): HA 4.575 4.575 4.492 0.083 RESID 330 (A): C 175.000 175.000 175.345 -0.345 RESID 330 (A): CA 50.393 50.393 50.988 -0.595 RESID 330 (A): CB 19.244 19.244 20.786 -1.542 RESID 330 (A): H 7.030 7.030 7.544 -0.514 RESID 331 (C): N 118.585 118.585 120.001 -1.416 RESID 331 (C): HA 3.587 3.587 4.558 -0.971 RESID 331 (C): C 177.953 177.953 175.992 1.961 RESID 331 (C): CA 60.241 60.241 60.216 0.025 RESID 331 (C): CB 30.524 30.524 28.058 2.466 RESID 331 (C): H 7.081 7.081 8.735 -1.654 RESID 332 (H): N 127.546 127.546 127.042 0.504 RESID 332 (H): HA 4.752 4.752 4.255 0.497 RESID 332 (H): C 174.236 174.236 174.453 -0.217 RESID 332 (H): CA 56.287 56.287 58.448 -2.161 RESID 332 (H): CB 28.769 28.769 29.948 -1.179 RESID 332 (H): H 9.757 9.757 8.881 0.876 RESID 333 (L): N 118.061 118.061 118.304 -0.243 RESID 333 (L): HA 4.580 4.580 4.305 0.275 RESID 333 (L): C 177.564 177.564 177.407 0.157 RESID 333 (L): CA 56.046 56.046 53.745 2.300 RESID 333 (L): CB 42.986 42.986 42.790 0.196 RESID 333 (L): H 8.773 8.773 7.869 0.904 RESID 334 (C): N 118.393 118.393 120.309 -1.916 RESID 334 (C): HA 5.084 5.084 4.175 0.909 RESID 334 (C): C 176.736 176.736 175.924 0.812 RESID 334 (C): CA 58.973 58.973 59.595 -0.622 RESID 334 (C): CB 32.481 32.481 26.301 6.180 RESID 334 (C): H 8.310 8.310 9.227 -0.917 RESID 335 (G): N 115.992 115.992 113.393 2.599 RESID 335 (G): C 172.059 172.059 174.616 -2.557 RESID 335 (G): CA 45.652 45.652 45.694 -0.042 RESID 335 (G): H 8.596 8.596 8.343 0.253 RESID 336 (G): N 111.360 111.360 106.413 4.947 RESID 336 (G): C 174.101 174.101 173.696 0.405 RESID 336 (G): CA 44.987 44.987 43.768 1.219 RESID 336 (G): H 9.594 9.594 8.087 1.507 RESID 337 (R): N 118.859 118.859 118.268 0.591 RESID 337 (R): HA 4.413 4.413 4.483 -0.070 RESID 337 (R): C 177.635 177.635 175.720 1.915 RESID 337 (R): CA 55.364 55.364 55.303 0.061 RESID 337 (R): CB 31.337 31.337 31.041 0.296 RESID 337 (R): H 8.827 8.827 8.615 0.212 RESID 338 (Q): N 120.950 120.950 120.180 0.770 RESID 338 (Q): HA 4.376 4.376 4.310 0.066 RESID 338 (Q): C 176.420 176.420 175.034 1.386 RESID 338 (Q): CA 55.694 55.694 56.365 -0.671 RESID 338 (Q): CB 28.096 28.096 29.451 -1.355 RESID 338 (Q): H 9.568 9.568 8.108 1.460 RESID 339 (D): N 117.880 117.880 120.427 -2.547 RESID 339 (D): HA 4.625 4.625 4.416 0.209 RESID 339 (D): CA 55.283 55.283 54.395 0.888 RESID 339 (D): CB 41.092 41.092 39.236 1.856 RESID 339 (D): H 9.681 9.681 8.678 1.003 RESID 340 (P): HA 4.140 4.140 4.007 0.133 RESID 340 (P): C 177.463 177.463 178.079 -0.616 RESID 340 (P): CA 65.883 65.883 64.844 1.039 RESID 340 (P): CB 30.045 30.045 31.816 -1.771 RESID 341 (D): N 115.117 115.117 115.314 -0.197 RESID 341 (D): HA 4.642 4.642 4.397 0.245 RESID 341 (D): C 175.663 175.663 176.824 -1.161 RESID 341 (D): CA 54.735 54.735 56.063 -1.328 RESID 341 (D): CB 39.135 39.135 39.481 -0.346 RESID 341 (D): H 9.176 9.176 8.712 0.464 RESID 342 (K): N 117.582 117.582 117.183 0.399 RESID 342 (K): HA 4.351 4.351 4.282 0.069 RESID 342 (K): CA 54.496 54.496 55.831 -1.335 RESID 342 (K): CB 33.968 33.968 32.642 1.326 RESID 342 (K): H 8.056 8.056 7.399 0.657 RESID 343 (Q): N 119.535 119.535 119.138 0.397 RESID 343 (Q): HA 4.510 4.510 3.895 0.615 RESID 343 (Q): C 175.176 175.176 175.258 -0.082 RESID 343 (Q): CA 54.652 54.652 55.445 -0.793 RESID 343 (Q): CB 29.270 29.270 28.842 0.428 RESID 343 (Q): H 7.174 7.174 7.050 0.124 RESID 344 (L): N 124.836 124.836 125.601 -0.765 RESID 344 (L): HA 4.307 4.307 4.489 -0.182 RESID 344 (L): CA 53.564 53.564 53.730 -0.167 RESID 344 (L): CB 44.381 44.381 42.989 1.392 RESID 344 (L): H 8.215 8.215 8.496 -0.281 RESID 345 (M): N 119.349 119.349 119.469 -0.120 RESID 345 (M): HA 5.433 5.433 5.494 -0.061 RESID 345 (M): C 175.462 175.462 175.794 -0.332 RESID 345 (M): CA 52.877 52.877 53.953 -1.076 RESID 345 (M): CB 32.312 32.312 35.941 -3.629 RESID 345 (M): H 8.086 8.086 8.256 -0.170 RESID 346 (C): N 124.792 124.792 124.748 0.044 RESID 346 (C): HA 4.751 4.751 4.656 0.095 RESID 346 (C): C 177.998 177.998 176.150 1.848 RESID 346 (C): CA 60.088 60.088 57.916 2.172 RESID 346 (C): CB 32.345 32.345 29.146 3.199 RESID 346 (C): H 9.088 9.088 9.034 0.054 RESID 347 (D): N 129.440 129.440 128.315 1.125 RESID 347 (D): HA 4.624 4.624 4.527 0.097 RESID 347 (D): C 174.755 174.755 177.876 -3.121 RESID 347 (D): CA 57.932 57.932 56.628 1.304 RESID 347 (D): CB 41.115 41.115 40.894 0.221 RESID 347 (D): H 9.154 9.154 8.838 0.316 RESID 348 (E): N 124.253 124.253 118.494 5.759 RESID 348 (E): HA 4.895 4.895 4.206 0.689 RESID 348 (E): C 176.439 176.439 177.605 -1.166 RESID 348 (E): CA 58.673 58.673 58.545 0.128 RESID 348 (E): CB 30.510 30.510 30.023 0.487 RESID 348 (E): H 9.615 9.615 8.805 0.810 RESID 349 (C): N 119.153 119.153 116.402 2.751 RESID 349 (C): HA 4.778 4.778 4.641 0.138 RESID 349 (C): CA 60.216 60.216 59.293 0.923 RESID 349 (C): CB 32.008 32.008 28.667 3.341 RESID 349 (C): H 8.522 8.522 7.691 0.831 RESID 350 (D): N 115.218 115.218 119.939 -4.721 RESID 350 (D): HA 4.492 4.492 4.390 0.102 RESID 350 (D): CA 55.086 55.086 55.584 -0.499 RESID 350 (D): CB 41.386 41.386 39.232 2.154 RESID 350 (D): H 7.813 7.813 8.652 -0.839 RESID 351 (M): N 117.029 117.029 117.271 -0.242 RESID 351 (M): HA 4.520 4.520 4.742 -0.222 RESID 351 (M): C 173.497 173.497 174.684 -1.187 RESID 351 (M): CA 54.706 54.706 54.216 0.490 RESID 351 (M): CB 34.605 34.605 36.967 -2.362 RESID 351 (M): H 8.162 8.162 7.580 0.582 RESID 352 (A): N 123.068 123.068 122.893 0.175 RESID 352 (A): HA 5.528 5.528 5.308 0.220 RESID 352 (A): C 177.545 177.545 176.550 0.995 RESID 352 (A): CA 49.943 49.943 51.387 -1.444 RESID 352 (A): CB 22.111 22.111 20.399 1.712 RESID 352 (A): H 8.499 8.499 8.247 0.252 RESID 353 (F): N 116.057 116.057 118.755 -2.698 RESID 353 (F): HA 5.106 5.106 4.940 0.166 RESID 353 (F): C 176.868 176.868 176.839 0.029 RESID 353 (F): CA 56.416 56.416 57.233 -0.818 RESID 353 (F): CB 43.111 43.111 43.409 -0.298 RESID 353 (F): H 9.164 9.164 8.292 0.872 RESID 354 (H): N 124.053 124.053 121.666 2.387 RESID 354 (H): HA 4.650 4.650 4.327 0.323 RESID 354 (H): C 180.505 180.505 176.918 3.587 RESID 354 (H): CA 58.931 58.931 57.091 1.840 RESID 354 (H): CB 31.235 31.235 29.933 1.302 RESID 354 (H): H 9.388 9.388 9.006 0.382 RESID 355 (I): N 115.081 115.081 117.216 -2.135 RESID 355 (I): HA 3.928 3.928 3.671 0.257 RESID 355 (I): C 175.451 175.451 176.138 -0.687 RESID 355 (I): CA 65.726 65.726 63.987 1.739 RESID 355 (I): CB 36.292 36.292 36.900 -0.608 RESID 355 (I): H 8.568 8.568 8.131 0.437 RESID 356 (Y): N 110.787 110.787 112.676 -1.889 RESID 356 (Y): HA 4.801 4.801 4.580 0.221 RESID 356 (Y): C 177.073 177.073 175.573 1.500 RESID 356 (Y): CA 55.362 55.362 57.611 -2.249 RESID 356 (Y): CB 36.767 36.767 38.503 -1.736 RESID 356 (Y): H 6.117 6.117 7.534 -1.417 RESID 357 (C): N 121.584 121.584 118.202 3.382 RESID 357 (C): HA 4.537 4.537 3.789 0.748 RESID 357 (C): C 174.868 174.868 174.834 0.034 RESID 357 (C): CA 62.349 62.349 58.951 3.398 RESID 357 (C): CB 31.087 31.087 25.880 5.207 RESID 357 (C): H 7.603 7.603 7.080 0.523 RESID 358 (L): N 119.134 119.134 121.108 -1.974 RESID 358 (L): HA 4.040 4.040 4.282 -0.242 RESID 358 (L): CA 55.465 55.465 54.957 0.508 RESID 358 (L): CB 44.020 44.020 42.271 1.749 RESID 358 (L): H 6.387 6.387 7.121 -0.734 RESID 359 (D): N 117.020 117.020 121.893 -4.873 RESID 359 (D): HA 4.985 4.985 4.488 0.497 RESID 359 (D): CA 50.354 50.354 56.189 -5.835 RESID 359 (D): CB 43.465 43.465 39.887 3.578 RESID 359 (D): H 8.167 8.167 8.481 -0.314 RESID 360 (P): HA 5.202 5.202 4.639 0.563 RESID 360 (P): CA 62.131 62.131 61.646 0.485 RESID 360 (P): CB 33.173 33.173 31.514 1.659 RESID 361 (P): HA 4.462 4.462 4.527 -0.065 RESID 361 (P): C 177.733 177.733 176.881 0.852 RESID 361 (P): CA 63.068 63.068 62.066 1.002 RESID 361 (P): CB 32.301 32.301 32.833 -0.532 RESID 362 (L): N 121.043 121.043 121.373 -0.330 RESID 362 (L): HA 4.761 4.761 4.430 0.331 RESID 362 (L): C 177.392 177.392 177.856 -0.464 RESID 362 (L): CA 53.621 53.621 55.367 -1.746 RESID 362 (L): CB 43.759 43.759 41.854 1.905 RESID 362 (L): H 7.798 7.798 8.417 -0.619 RESID 363 (S): N 115.324 115.324 117.512 -2.188 RESID 363 (S): HA 4.377 4.377 4.371 0.006 RESID 363 (S): C 174.070 174.070 174.599 -0.529 RESID 363 (S): CA 59.341 59.341 60.268 -0.927 RESID 363 (S): CB 63.871 63.871 63.616 0.255 RESID 363 (S): H 8.899 8.899 8.800 0.099 RESID 364 (S): N 112.898 112.898 115.495 -2.597 RESID 364 (S): HA 4.451 4.451 4.654 -0.203 RESID 364 (S): C 173.066 173.066 173.114 -0.048 RESID 364 (S): CA 56.852 56.852 57.893 -1.041 RESID 364 (S): CB 65.197 65.197 65.415 -0.218 RESID 364 (S): H 7.460 7.460 7.809 -0.349 RESID 365 (V): N 123.433 123.433 124.285 -0.852 RESID 365 (V): HA 3.820 3.820 4.378 -0.558 RESID 365 (V): CA 61.613 61.613 59.267 2.345 RESID 365 (V): CB 32.428 32.428 33.172 -0.744 RESID 365 (V): H 8.695 8.695 8.213 0.482 RESID 366 (P): HA 4.457 4.457 4.659 -0.202 RESID 366 (P): C 175.679 175.679 175.912 -0.233 RESID 366 (P): CA 63.224 63.224 62.882 0.342 RESID 366 (P): CB 32.526 32.526 32.482 0.044 RESID 367 (S): N 116.079 116.079 118.203 -2.124 RESID 367 (S): HA 4.456 4.456 4.382 0.074 RESID 367 (S): C 174.796 174.796 176.045 -1.249 RESID 367 (S): CA 58.855 58.855 58.807 0.048 RESID 367 (S): CB 64.091 64.091 64.251 -0.161 RESID 367 (S): H 8.648 8.648 8.515 0.133 RESID 368 (E): N 122.642 122.642 121.510 1.132 RESID 368 (E): HA 4.275 4.275 4.176 0.099 RESID 368 (E): CA 57.631 57.631 57.517 0.115 RESID 368 (E): CB 30.124 30.124 29.855 0.269 RESID 368 (E): H 8.629 8.629 8.599 0.030 RESID 369 (D): N 120.686 120.686 120.363 0.323 RESID 369 (D): HA 4.332 4.332 4.595 -0.263 RESID 369 (D): CA 57.181 57.181 53.559 3.622 RESID 369 (D): CB 41.404 41.404 40.805 0.599 RESID 369 (D): H 8.614 8.614 8.038 0.576 RESID 370 (E): N 115.631 115.631 123.354 -7.723 RESID 370 (E): HA 4.861 4.861 4.172 0.689 RESID 370 (E): C 175.047 175.047 175.809 -0.762 RESID 370 (E): CA 54.687 54.687 56.919 -2.232 RESID 370 (E): CB 32.837 32.837 30.079 2.758 RESID 370 (E): H 7.823 7.823 8.583 -0.760 RESID 371 (W): N 124.056 124.056 125.306 -1.250 RESID 371 (W): HA 4.311 4.311 4.704 -0.393 RESID 371 (W): C 171.586 171.586 173.674 -2.088 RESID 371 (W): CA 59.845 59.845 56.110 3.735 RESID 371 (W): CB 31.317 31.317 30.570 0.747 RESID 371 (W): H 9.205 9.205 8.458 0.747 RESID 372 (Y): N 122.933 122.933 123.581 -0.648 RESID 372 (Y): HA 5.217 5.217 4.058 1.159 RESID 372 (Y): C 173.821 173.821 174.590 -0.769 RESID 372 (Y): CA 54.963 54.963 55.318 -0.355 RESID 372 (Y): CB 41.593 41.593 40.338 1.255 RESID 372 (Y): H 6.907 6.907 7.914 -1.007 RESID 373 (C): N 127.647 127.647 118.326 9.321 RESID 373 (C): HA 3.530 3.530 3.418 0.112 RESID 373 (C): CA 57.539 57.539 55.591 1.948 RESID 373 (C): CB 30.549 30.549 26.571 3.978 RESID 373 (C): H 9.310 9.310 7.855 1.455 RESID 374 (P): HA 3.987 3.987 4.022 -0.035 RESID 374 (P): C 178.008 178.008 178.070 -0.062 RESID 374 (P): CA 65.504 65.504 65.260 0.244 RESID 374 (P): CB 32.293 32.293 31.614 0.679 RESID 375 (E): N 116.759 116.759 117.926 -1.167 RESID 375 (E): HA 4.237 4.237 4.135 0.102 RESID 375 (E): C 177.054 177.054 178.940 -1.886 RESID 375 (E): CA 58.479 58.479 59.158 -0.679 RESID 375 (E): CB 30.939 30.939 28.702 2.237 RESID 375 (E): H 8.111 8.111 8.862 -0.751 RESID 376 (C): N 122.642 122.642 118.287 4.355 RESID 376 (C): HA 4.055 4.055 4.162 -0.107 RESID 376 (C): CA 62.498 62.498 62.687 -0.189 RESID 376 (C): CB 31.379 31.379 26.513 4.866 RESID 376 (C): H 8.075 8.075 7.449 0.626 RESID 377 (R): N 117.680 117.680 120.045 -2.365 RESID 377 (R): HA 3.948 3.948 4.013 -0.065 RESID 377 (R): C 56.425 56.425 178.146 -121.721 RESID 377 (R): CB 30.678 30.678 29.948 0.730 RESID 377 (R): H 7.856 7.856 7.669 0.187 RESID 378 (N): N 119.726 119.726 116.417 3.309 RESID 378 (N): HA 4.695 4.695 4.553 0.142 RESID 378 (N): C 173.554 173.554 174.886 -1.332 RESID 378 (N): CA 53.204 53.204 54.258 -1.054 RESID 378 (N): CB 39.516 39.516 38.166 1.350 RESID 378 (N): H 8.189 8.189 7.977 0.212 N HA C CA CB H RESID 313 (P): ----- -0.000 ----- -0.713 -0.652 ----- RESID 314 (S): 4.099 0.042 0.298 1.172 0.900 2.022 RESID 315 (C): 3.586 -0.010 2.114 0.224 4.002 1.184 RESID 316 (K): 1.403 -0.321 -1.145 0.158 -0.503 0.302 RESID 317 (H): 2.860 -0.150 -0.562 0.272 1.641 0.907 RESID 318 (C): -2.074 0.500 0.874 -3.545 5.794 0.246 RESID 319 (K): 1.358 -0.155 -3.602 -1.479 -3.410 -0.358 RESID 320 (D): -1.229 -0.288 -2.210 -1.962 -2.692 1.057 RESID 321 (D): 0.298 -0.402 -0.103 0.425 0.371 -0.395 RESID 322 (V): 4.172 0.047 ----- -0.754 -0.538 0.399 RESID 323 (N): 2.397 0.064 ----- 0.321 0.645 0.201 RESID 324 (R): 0.489 0.159 1.155 -0.794 0.526 0.297 RESID 325 (L): 1.716 -0.068 0.986 -0.013 -0.448 0.182 RESID 326 (C): -0.956 -0.337 -1.333 3.233 2.196 0.702 RESID 327 (R): 2.314 0.435 -2.695 -2.026 -1.141 0.088 RESID 328 (V): 4.768 0.286 -0.040 1.277 0.232 1.126 RESID 329 (C): 0.424 0.225 0.902 1.984 6.291 0.682 RESID 330 (A): 5.851 0.083 -0.345 -0.595 -1.542 -0.514 RESID 331 (C): -1.416 -0.971 1.961 0.025 2.466 -1.654 RESID 332 (H): 0.504 0.497 -0.217 -2.161 -1.179 0.876 RESID 333 (L): -0.243 0.275 0.157 2.300 0.196 0.904 RESID 334 (C): -1.916 0.909 0.812 -0.622 6.180 -0.917 RESID 335 (G): 2.599 ----- -2.557 -0.042 ----- 0.253 RESID 336 (G): 4.947 ----- 0.405 1.219 ----- 1.507 RESID 337 (R): 0.591 -0.070 1.915 0.061 0.296 0.212 RESID 338 (Q): 0.770 0.066 1.386 -0.671 -1.355 1.460 RESID 339 (D): -2.547 0.209 ----- 0.888 1.856 1.003 RESID 340 (P): ----- 0.133 -0.616 1.039 -1.771 ----- RESID 341 (D): -0.197 0.245 -1.161 -1.328 -0.346 0.464 RESID 342 (K): 0.399 0.069 ----- -1.335 1.326 0.657 RESID 343 (Q): 0.397 0.615 -0.082 -0.793 0.428 0.124 RESID 344 (L): -0.765 -0.182 ----- -0.167 1.392 -0.281 RESID 345 (M): -0.120 -0.061 -0.332 -1.076 -3.629 -0.170 RESID 346 (C): 0.044 0.095 1.848 2.172 3.199 0.054 RESID 347 (D): 1.125 0.097 -3.121 1.304 0.221 0.316 RESID 348 (E): 5.759 0.689 -1.166 0.128 0.487 0.810 RESID 349 (C): 2.751 0.138 ----- 0.923 3.341 0.831 RESID 350 (D): -4.721 0.102 ----- -0.499 2.154 -0.839 RESID 351 (M): -0.242 -0.222 -1.187 0.490 -2.362 0.582 RESID 352 (A): 0.175 0.220 0.995 -1.444 1.712 0.252 RESID 353 (F): -2.698 0.166 0.029 -0.818 -0.298 0.872 RESID 354 (H): 2.387 0.323 3.587 1.840 1.302 0.382 RESID 355 (I): -2.135 0.257 -0.687 1.739 -0.608 0.437 RESID 356 (Y): -1.889 0.221 1.500 -2.249 -1.736 -1.417 RESID 357 (C): 3.382 0.748 0.034 3.398 5.207 0.523 RESID 358 (L): -1.974 -0.242 ----- 0.508 1.749 -0.734 RESID 359 (D): -4.873 0.497 ----- -5.835 3.578 -0.314 RESID 360 (P): ----- 0.563 ----- 0.485 1.659 ----- RESID 361 (P): ----- -0.065 0.852 1.002 -0.532 ----- RESID 362 (L): -0.330 0.331 -0.464 -1.746 1.905 -0.619 RESID 363 (S): -2.188 0.006 -0.529 -0.927 0.255 0.099 RESID 364 (S): -2.597 -0.203 -0.048 -1.041 -0.218 -0.349 RESID 365 (V): -0.852 -0.558 ----- 2.345 -0.744 0.482 RESID 366 (P): ----- -0.202 -0.233 0.342 0.044 ----- RESID 367 (S): -2.124 0.074 -1.249 0.048 -0.161 0.133 RESID 368 (E): 1.132 0.099 ----- 0.115 0.269 0.030 RESID 369 (D): 0.323 -0.263 ----- 3.622 0.599 0.576 RESID 370 (E): -7.723 0.689 -0.762 -2.232 2.758 -0.760 RESID 371 (W): -1.250 -0.393 -2.088 3.735 0.747 0.747 RESID 372 (Y): -0.648 1.159 -0.769 -0.355 1.255 -1.007 RESID 373 (C): 9.321 0.112 ----- 1.948 3.978 1.455 RESID 374 (P): ----- -0.035 -0.062 0.244 0.679 ----- RESID 375 (E): -1.167 0.102 -1.886 -0.679 2.237 -0.751 RESID 376 (C): 4.355 -0.107 ----- -0.189 4.866 0.626 RESID 377 (R): -2.365 -0.065 -121.721 ----- 0.730 0.187 RESID 378 (N): 3.309 0.142 -1.332 -1.054 1.350 0.212 DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 61 Average Difference: -0.471 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 70 Average Difference: -0.087 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 17.273 ppm Count: 50 Average Difference: 2.650 +/- 17.242 ppm DATA CS_STAT_INFO CA RMS: 1.649 ppm Count: 66 Average Difference: -0.032 +/- 1.662 ppm DATA CS_STAT_INFO CB RMS: 2.309 ppm Count: 64 Average Difference: -0.893 +/- 2.146 ppm DATA CS_STAT_INFO HN RMS: 0.760 ppm Count: 61 Average Difference: -0.246 +/- 0.726 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 111.154 -0.802 RESID 312 (G): CA 44.546 44.546 44.662 -0.116 RESID 312 (G): H 7.809 7.809 8.225 -0.416 RESID 313 (P): HA 4.433 4.433 4.522 -0.089 RESID 313 (P): CA 62.527 62.527 62.483 0.045 RESID 313 (P): CB 31.680 31.680 32.940 -1.260 RESID 314 (S): N 120.711 120.711 115.079 5.632 RESID 314 (S): HA 4.331 4.331 4.270 0.061 RESID 314 (S): C 174.789 174.789 174.565 0.224 RESID 314 (S): CA 60.627 60.627 59.564 1.063 RESID 314 (S): CB 63.925 63.925 63.339 0.586 RESID 314 (S): H 10.435 10.435 8.449 1.986 RESID 315 (C): N 125.240 125.240 121.505 3.735 RESID 315 (C): HA 4.698 4.698 4.582 0.116 RESID 315 (C): C 176.852 176.852 175.071 1.781 RESID 315 (C): CA 58.281 58.281 57.942 0.339 RESID 315 (C): CB 32.487 32.487 27.980 4.507 RESID 315 (C): H 9.159 9.159 8.032 1.127 RESID 316 (K): N 127.250 127.250 126.717 0.533 RESID 316 (K): HA 4.005 4.005 4.087 -0.082 RESID 316 (K): C 176.341 176.341 177.318 -0.977 RESID 316 (K): CA 58.026 58.026 58.238 -0.212 RESID 316 (K): CB 32.116 32.116 32.368 -0.252 RESID 316 (K): H 8.951 8.951 8.717 0.234 RESID 317 (H): N 121.622 121.622 118.376 3.246 RESID 317 (H): HA 4.367 4.367 4.507 -0.140 RESID 317 (H): C 176.348 176.348 177.089 -0.741 RESID 317 (H): CA 59.351 59.351 59.273 0.078 RESID 317 (H): CB 31.034 31.034 29.359 1.675 RESID 317 (H): H 8.882 8.882 7.880 1.002 RESID 318 (C): N 115.222 115.222 117.267 -2.045 RESID 318 (C): HA 4.839 4.839 4.355 0.484 RESID 318 (C): C 176.909 176.909 175.991 0.918 RESID 318 (C): CA 58.040 58.040 61.739 -3.699 RESID 318 (C): CB 31.925 31.925 26.159 5.766 RESID 318 (C): H 8.081 8.081 7.769 0.312 RESID 319 (K): N 119.827 119.827 119.287 0.540 RESID 319 (K): HA 3.886 3.886 4.045 -0.159 RESID 319 (K): C 174.670 174.670 178.336 -3.666 RESID 319 (K): CA 57.728 57.728 59.306 -1.578 RESID 319 (K): CB 28.902 28.902 32.453 -3.551 RESID 319 (K): H 7.895 7.895 7.691 0.204 RESID 320 (D): N 117.610 117.610 117.151 0.459 RESID 320 (D): HA 4.206 4.206 4.479 -0.273 RESID 320 (D): C 174.861 174.861 177.401 -2.540 RESID 320 (D): CA 54.551 54.551 56.220 -1.669 RESID 320 (D): CB 38.354 38.354 40.901 -2.546 RESID 320 (D): H 8.873 8.873 7.774 1.099 RESID 321 (D): N 118.813 118.813 118.760 0.053 RESID 321 (D): HA 4.595 4.595 4.926 -0.331 RESID 321 (D): C 176.386 176.386 176.026 0.360 RESID 321 (D): CA 53.781 53.781 52.962 0.819 RESID 321 (D): CB 40.782 40.782 40.442 0.340 RESID 321 (D): H 7.212 7.212 7.741 -0.529 RESID 322 (V): N 122.228 122.228 121.274 0.954 RESID 322 (V): HA 3.866 3.866 3.611 0.255 RESID 322 (V): CA 63.885 63.885 65.853 -1.968 RESID 322 (V): CB 31.385 31.385 32.123 -0.739 RESID 322 (V): H 8.060 8.060 8.127 -0.067 RESID 323 (N): N 117.787 117.787 115.898 1.889 RESID 323 (N): HA 4.710 4.710 4.491 0.219 RESID 323 (N): CA 54.065 54.065 54.520 -0.455 RESID 323 (N): CB 38.876 38.876 38.246 0.630 RESID 323 (N): H 8.486 8.486 8.464 0.022 RESID 324 (R): N 120.106 120.106 120.085 0.021 RESID 324 (R): HA 4.632 4.632 4.364 0.268 RESID 324 (R): C 175.881 175.881 175.128 0.753 RESID 324 (R): CA 54.488 54.488 55.579 -1.091 RESID 324 (R): CB 32.709 32.709 31.337 1.371 RESID 324 (R): H 7.955 7.955 7.526 0.429 RESID 325 (L): N 123.983 123.983 121.759 2.224 RESID 325 (L): HA 4.422 4.422 4.539 -0.117 RESID 325 (L): C 177.647 177.647 176.720 0.927 RESID 325 (L): CA 54.910 54.910 54.794 0.117 RESID 325 (L): CB 42.720 42.720 43.485 -0.765 RESID 325 (L): H 8.423 8.423 8.230 0.193 RESID 326 (C): N 123.693 123.693 124.829 -1.136 RESID 326 (C): HA 4.474 4.474 4.815 -0.341 RESID 326 (C): C 174.472 174.472 175.787 -1.315 RESID 326 (C): CA 60.503 60.503 57.142 3.361 RESID 326 (C): CB 32.551 32.551 29.994 2.557 RESID 326 (C): H 9.277 9.277 8.620 0.657 RESID 327 (R): N 126.881 126.881 125.112 1.769 RESID 327 (R): HA 4.579 4.579 4.105 0.474 RESID 327 (R): C 175.128 175.128 177.805 -2.677 RESID 327 (R): CA 56.522 56.522 58.646 -2.124 RESID 327 (R): CB 29.116 29.116 30.193 -1.077 RESID 327 (R): H 8.880 8.880 8.813 0.067 RESID 328 (V): N 123.112 123.112 117.504 5.608 RESID 328 (V): HA 4.139 4.139 3.725 0.414 RESID 328 (V): C 176.618 176.618 176.839 -0.221 RESID 328 (V): CA 65.790 65.790 64.789 1.001 RESID 328 (V): CB 32.296 32.296 31.947 0.349 RESID 328 (V): H 9.058 9.058 7.946 1.112 RESID 329 (C): N 117.822 117.822 115.319 2.503 RESID 329 (C): HA 4.975 4.975 4.756 0.219 RESID 329 (C): C 174.466 174.466 173.657 0.809 RESID 329 (C): CA 58.446 58.446 56.417 2.029 RESID 329 (C): CB 31.850 31.850 26.214 5.636 RESID 329 (C): H 8.372 8.372 7.637 0.735 RESID 330 (A): N 130.671 130.671 125.079 5.592 RESID 330 (A): HA 4.575 4.575 4.568 0.007 RESID 330 (A): C 175.000 175.000 175.077 -0.077 RESID 330 (A): CA 50.393 50.393 51.166 -0.773 RESID 330 (A): CB 19.244 19.244 20.969 -1.725 RESID 330 (A): H 7.030 7.030 7.470 -0.440 RESID 331 (C): N 118.585 118.585 119.845 -1.260 RESID 331 (C): HA 3.587 3.587 4.601 -1.014 RESID 331 (C): C 177.953 177.953 176.465 1.488 RESID 331 (C): CA 60.241 60.241 59.068 1.173 RESID 331 (C): CB 30.524 30.524 27.968 2.556 RESID 331 (C): H 7.081 7.081 8.646 -1.565 RESID 332 (H): N 127.546 127.546 127.011 0.535 RESID 332 (H): HA 4.752 4.752 4.284 0.468 RESID 332 (H): C 174.236 174.236 175.337 -1.101 RESID 332 (H): CA 56.287 56.287 58.581 -2.294 RESID 332 (H): CB 28.769 28.769 30.104 -1.335 RESID 332 (H): H 9.757 9.757 8.867 0.890 RESID 333 (L): N 118.061 118.061 118.028 0.033 RESID 333 (L): HA 4.580 4.580 4.040 0.540 RESID 333 (L): C 177.564 177.564 178.708 -1.144 RESID 333 (L): CA 56.046 56.046 56.382 -0.336 RESID 333 (L): CB 42.986 42.986 42.346 0.640 RESID 333 (L): H 8.773 8.773 7.784 0.989 RESID 334 (C): N 118.393 118.393 115.100 3.293 RESID 334 (C): HA 5.084 5.084 4.474 0.610 RESID 334 (C): C 176.736 176.736 176.195 0.541 RESID 334 (C): CA 58.973 58.973 59.887 -0.914 RESID 334 (C): CB 32.481 32.481 28.006 4.475 RESID 334 (C): H 8.310 8.310 8.293 0.017 RESID 335 (G): N 115.992 115.992 109.349 6.643 RESID 335 (G): C 172.059 172.059 174.960 -2.901 RESID 335 (G): CA 45.652 45.652 44.903 0.749 RESID 335 (G): H 8.596 8.596 8.585 0.011 RESID 336 (G): N 111.360 111.360 108.709 2.651 RESID 336 (G): C 174.101 174.101 174.947 -0.846 RESID 336 (G): CA 44.987 44.987 44.517 0.470 RESID 336 (G): H 9.594 9.594 7.826 1.768 RESID 337 (R): N 118.859 118.859 123.317 -4.458 RESID 337 (R): HA 4.413 4.413 4.028 0.385 RESID 337 (R): C 177.635 177.635 176.731 0.904 RESID 337 (R): CA 55.364 55.364 58.118 -2.754 RESID 337 (R): CB 31.337 31.337 30.316 1.021 RESID 337 (R): H 8.827 8.827 8.544 0.283 RESID 338 (Q): N 120.950 120.950 117.121 3.829 RESID 338 (Q): HA 4.376 4.376 4.100 0.276 RESID 338 (Q): C 176.420 176.420 174.341 2.079 RESID 338 (Q): CA 55.694 55.694 56.777 -1.083 RESID 338 (Q): CB 28.096 28.096 27.228 0.868 RESID 338 (Q): H 9.568 9.568 8.333 1.235 RESID 339 (D): N 117.880 117.880 113.136 4.744 RESID 339 (D): HA 4.625 4.625 4.525 0.100 RESID 339 (D): CA 55.283 55.283 54.044 1.239 RESID 339 (D): CB 41.092 41.092 39.458 1.634 RESID 339 (D): H 9.681 9.681 8.466 1.215 RESID 340 (P): HA 4.140 4.140 4.195 -0.055 RESID 340 (P): C 177.463 177.463 177.543 -0.080 RESID 340 (P): CA 65.883 65.883 64.930 0.953 RESID 340 (P): CB 30.045 30.045 31.759 -1.714 RESID 341 (D): N 115.117 115.117 115.766 -0.649 RESID 341 (D): HA 4.642 4.642 4.342 0.300 RESID 341 (D): C 175.663 175.663 176.729 -1.066 RESID 341 (D): CA 54.735 54.735 56.021 -1.286 RESID 341 (D): CB 39.135 39.135 39.054 0.081 RESID 341 (D): H 9.176 9.176 8.649 0.527 RESID 342 (K): N 117.582 117.582 118.031 -0.449 RESID 342 (K): HA 4.351 4.351 4.343 0.008 RESID 342 (K): CA 54.496 54.496 55.795 -1.299 RESID 342 (K): CB 33.968 33.968 32.674 1.294 RESID 342 (K): H 8.056 8.056 7.537 0.519 RESID 343 (Q): N 119.535 119.535 118.406 1.129 RESID 343 (Q): HA 4.510 4.510 3.627 0.883 RESID 343 (Q): C 175.176 175.176 174.882 0.294 RESID 343 (Q): CA 54.652 54.652 55.310 -0.658 RESID 343 (Q): CB 29.270 29.270 29.152 0.118 RESID 343 (Q): H 7.174 7.174 7.151 0.023 RESID 344 (L): N 124.836 124.836 126.066 -1.230 RESID 344 (L): HA 4.307 4.307 4.513 -0.206 RESID 344 (L): CA 53.564 53.564 54.090 -0.526 RESID 344 (L): CB 44.381 44.381 43.777 0.604 RESID 344 (L): H 8.215 8.215 8.596 -0.381 RESID 345 (M): N 119.349 119.349 123.087 -3.738 RESID 345 (M): HA 5.433 5.433 5.332 0.102 RESID 345 (M): C 175.462 175.462 175.535 -0.073 RESID 345 (M): CA 52.877 52.877 53.901 -1.024 RESID 345 (M): CB 32.312 32.312 35.609 -3.297 RESID 345 (M): H 8.086 8.086 8.173 -0.087 RESID 346 (C): N 124.792 124.792 125.005 -0.213 RESID 346 (C): HA 4.751 4.751 4.780 -0.029 RESID 346 (C): C 177.998 177.998 176.044 1.954 RESID 346 (C): CA 60.088 60.088 58.400 1.688 RESID 346 (C): CB 32.345 32.345 29.389 2.956 RESID 346 (C): H 9.088 9.088 9.123 -0.035 RESID 347 (D): N 129.440 129.440 128.166 1.274 RESID 347 (D): HA 4.624 4.624 4.684 -0.060 RESID 347 (D): C 174.755 174.755 177.813 -3.058 RESID 347 (D): CA 57.932 57.932 56.578 1.353 RESID 347 (D): CB 41.115 41.115 40.908 0.207 RESID 347 (D): H 9.154 9.154 8.778 0.376 RESID 348 (E): N 124.253 124.253 118.213 6.040 RESID 348 (E): HA 4.895 4.895 4.239 0.656 RESID 348 (E): C 176.439 176.439 177.462 -1.023 RESID 348 (E): CA 58.673 58.673 58.571 0.102 RESID 348 (E): CB 30.510 30.510 30.129 0.381 RESID 348 (E): H 9.615 9.615 8.693 0.922 RESID 349 (C): N 119.153 119.153 115.818 3.335 RESID 349 (C): HA 4.778 4.778 4.564 0.214 RESID 349 (C): CA 60.216 60.216 58.666 1.550 RESID 349 (C): CB 32.008 32.008 28.474 3.534 RESID 349 (C): H 8.522 8.522 7.698 0.824 RESID 350 (D): N 115.218 115.218 119.363 -4.145 RESID 350 (D): HA 4.492 4.492 4.397 0.095 RESID 350 (D): CA 55.086 55.086 55.486 -0.400 RESID 350 (D): CB 41.386 41.386 38.721 2.666 RESID 350 (D): H 7.813 7.813 8.732 -0.919 RESID 351 (M): N 117.029 117.029 118.007 -0.978 RESID 351 (M): HA 4.520 4.520 4.609 -0.089 RESID 351 (M): C 173.497 173.497 174.660 -1.163 RESID 351 (M): CA 54.706 54.706 53.828 0.879 RESID 351 (M): CB 34.605 34.605 36.703 -2.098 RESID 351 (M): H 8.162 8.162 7.539 0.623 RESID 352 (A): N 123.068 123.068 124.100 -1.032 RESID 352 (A): HA 5.528 5.528 5.112 0.416 RESID 352 (A): C 177.545 177.545 176.152 1.393 RESID 352 (A): CA 49.943 49.943 51.266 -1.323 RESID 352 (A): CB 22.111 22.111 20.375 1.736 RESID 352 (A): H 8.499 8.499 8.244 0.255 RESID 353 (F): N 116.057 116.057 117.721 -1.664 RESID 353 (F): HA 5.106 5.106 4.961 0.145 RESID 353 (F): C 176.868 176.868 176.995 -0.127 RESID 353 (F): CA 56.416 56.416 56.960 -0.544 RESID 353 (F): CB 43.111 43.111 43.290 -0.179 RESID 353 (F): H 9.164 9.164 8.146 1.018 RESID 354 (H): N 124.053 124.053 122.671 1.382 RESID 354 (H): HA 4.650 4.650 4.526 0.124 RESID 354 (H): C 180.505 180.505 177.014 3.491 RESID 354 (H): CA 58.931 58.931 58.122 0.809 RESID 354 (H): CB 31.235 31.235 30.072 1.163 RESID 354 (H): H 9.388 9.388 9.144 0.244 RESID 355 (I): N 115.081 115.081 116.791 -1.710 RESID 355 (I): HA 3.928 3.928 3.727 0.201 RESID 355 (I): C 175.451 175.451 176.183 -0.732 RESID 355 (I): CA 65.726 65.726 64.008 1.718 RESID 355 (I): CB 36.292 36.292 36.754 -0.462 RESID 355 (I): H 8.568 8.568 8.449 0.119 RESID 356 (Y): N 110.787 110.787 113.762 -2.975 RESID 356 (Y): HA 4.801 4.801 4.623 0.178 RESID 356 (Y): C 177.073 177.073 175.603 1.470 RESID 356 (Y): CA 55.362 55.362 57.585 -2.223 RESID 356 (Y): CB 36.767 36.767 38.607 -1.840 RESID 356 (Y): H 6.117 6.117 7.711 -1.594 RESID 357 (C): N 121.584 121.584 117.442 4.142 RESID 357 (C): HA 4.537 4.537 3.504 1.033 RESID 357 (C): C 174.868 174.868 175.253 -0.385 RESID 357 (C): CA 62.349 62.349 59.571 2.778 RESID 357 (C): CB 31.087 31.087 26.542 4.545 RESID 357 (C): H 7.603 7.603 7.468 0.135 RESID 358 (L): N 119.134 119.134 121.078 -1.944 RESID 358 (L): HA 4.040 4.040 4.222 -0.182 RESID 358 (L): CA 55.465 55.465 55.154 0.311 RESID 358 (L): CB 44.020 44.020 42.120 1.900 RESID 358 (L): H 6.387 6.387 7.561 -1.174 RESID 359 (D): N 117.020 117.020 121.717 -4.697 RESID 359 (D): HA 4.985 4.985 4.479 0.506 RESID 359 (D): CA 50.354 50.354 56.197 -5.843 RESID 359 (D): CB 43.465 43.465 40.100 3.365 RESID 359 (D): H 8.167 8.167 8.523 -0.356 RESID 360 (P): HA 5.202 5.202 4.496 0.706 RESID 360 (P): CA 62.131 62.131 62.365 -0.234 RESID 360 (P): CB 33.173 33.173 31.705 1.468 RESID 361 (P): HA 4.462 4.462 4.516 -0.054 RESID 361 (P): C 177.733 177.733 176.738 0.995 RESID 361 (P): CA 63.068 63.068 62.102 0.966 RESID 361 (P): CB 32.301 32.301 32.784 -0.483 RESID 362 (L): N 121.043 121.043 121.125 -0.082 RESID 362 (L): HA 4.761 4.761 4.456 0.305 RESID 362 (L): C 177.392 177.392 178.215 -0.823 RESID 362 (L): CA 53.621 53.621 54.561 -0.940 RESID 362 (L): CB 43.759 43.759 42.317 1.442 RESID 362 (L): H 7.798 7.798 8.043 -0.245 RESID 363 (S): N 115.324 115.324 117.015 -1.691 RESID 363 (S): HA 4.377 4.377 4.371 0.006 RESID 363 (S): C 174.070 174.070 174.396 -0.326 RESID 363 (S): CA 59.341 59.341 60.252 -0.911 RESID 363 (S): CB 63.871 63.871 63.648 0.223 RESID 363 (S): H 8.899 8.899 8.722 0.177 RESID 364 (S): N 112.898 112.898 114.189 -1.291 RESID 364 (S): HA 4.451 4.451 4.559 -0.108 RESID 364 (S): C 173.066 173.066 172.736 0.330 RESID 364 (S): CA 56.852 56.852 57.640 -0.788 RESID 364 (S): CB 65.197 65.197 65.029 0.168 RESID 364 (S): H 7.460 7.460 7.647 -0.187 RESID 365 (V): N 123.433 123.433 122.169 1.264 RESID 365 (V): HA 3.820 3.820 4.325 -0.505 RESID 365 (V): CA 61.613 61.613 59.720 1.893 RESID 365 (V): CB 32.428 32.428 32.343 0.085 RESID 365 (V): H 8.695 8.695 8.253 0.442 RESID 366 (P): HA 4.457 4.457 4.544 -0.087 RESID 366 (P): C 175.679 175.679 176.370 -0.691 RESID 366 (P): CA 63.224 63.224 62.958 0.266 RESID 366 (P): CB 32.526 32.526 32.454 0.072 RESID 367 (S): N 116.079 116.079 116.986 -0.907 RESID 367 (S): HA 4.456 4.456 4.524 -0.068 RESID 367 (S): C 174.796 174.796 175.836 -1.040 RESID 367 (S): CA 58.855 58.855 58.532 0.323 RESID 367 (S): CB 64.091 64.091 64.081 0.010 RESID 367 (S): H 8.648 8.648 8.448 0.200 RESID 368 (E): N 122.642 122.642 120.978 1.664 RESID 368 (E): HA 4.275 4.275 4.228 0.047 RESID 368 (E): CA 57.631 57.631 57.846 -0.214 RESID 368 (E): CB 30.124 30.124 30.036 0.088 RESID 368 (E): H 8.629 8.629 8.333 0.296 RESID 369 (D): N 120.686 120.686 116.201 4.485 RESID 369 (D): HA 4.332 4.332 4.652 -0.320 RESID 369 (D): CA 57.181 57.181 53.173 4.008 RESID 369 (D): CB 41.404 41.404 41.917 -0.513 RESID 369 (D): H 8.614 8.614 7.754 0.860 RESID 370 (E): N 115.631 115.631 119.471 -3.840 RESID 370 (E): HA 4.861 4.861 4.254 0.607 RESID 370 (E): C 175.047 175.047 176.119 -1.072 RESID 370 (E): CA 54.687 54.687 56.809 -2.122 RESID 370 (E): CB 32.837 32.837 29.954 2.883 RESID 370 (E): H 7.823 7.823 8.415 -0.592 RESID 371 (W): N 124.056 124.056 124.472 -0.416 RESID 371 (W): HA 4.311 4.311 4.608 -0.297 RESID 371 (W): C 171.586 171.586 173.904 -2.318 RESID 371 (W): CA 59.845 59.845 56.334 3.511 RESID 371 (W): CB 31.317 31.317 30.134 1.183 RESID 371 (W): H 9.205 9.205 8.230 0.975 RESID 372 (Y): N 122.933 122.933 122.394 0.539 RESID 372 (Y): HA 5.217 5.217 4.139 1.078 RESID 372 (Y): C 173.821 173.821 175.076 -1.255 RESID 372 (Y): CA 54.963 54.963 55.336 -0.372 RESID 372 (Y): CB 41.593 41.593 39.914 1.679 RESID 372 (Y): H 6.907 6.907 7.779 -0.872 RESID 373 (C): N 127.647 127.647 119.543 8.104 RESID 373 (C): HA 3.530 3.530 3.470 0.060 RESID 373 (C): CA 57.539 57.539 54.967 2.572 RESID 373 (C): CB 30.549 30.549 26.971 3.578 RESID 373 (C): H 9.310 9.310 7.932 1.378 RESID 374 (P): HA 3.987 3.987 3.976 0.011 RESID 374 (P): C 178.008 178.008 178.308 -0.300 RESID 374 (P): CA 65.504 65.504 65.515 -0.011 RESID 374 (P): CB 32.293 32.293 31.662 0.631 RESID 375 (E): N 116.759 116.759 117.286 -0.527 RESID 375 (E): HA 4.237 4.237 4.100 0.137 RESID 375 (E): C 177.054 177.054 177.596 -0.542 RESID 375 (E): CA 58.479 58.479 58.910 -0.431 RESID 375 (E): CB 30.939 30.939 29.204 1.735 RESID 375 (E): H 8.111 8.111 8.821 -0.710 RESID 376 (C): N 122.642 122.642 117.088 5.554 RESID 376 (C): HA 4.055 4.055 4.181 -0.126 RESID 376 (C): CA 62.498 62.498 62.289 0.209 RESID 376 (C): CB 31.379 31.379 26.878 4.501 RESID 376 (C): H 8.075 8.075 7.434 0.641 RESID 377 (R): N 117.680 117.680 119.844 -2.164 RESID 377 (R): HA 3.948 3.948 4.015 -0.067 RESID 377 (R): C 56.425 56.425 177.757 -121.332 RESID 377 (R): CB 30.678 30.678 30.107 0.571 RESID 377 (R): H 7.856 7.856 7.859 -0.003 RESID 378 (N): N 119.726 119.726 115.918 3.808 RESID 378 (N): HA 4.695 4.695 4.753 -0.058 RESID 378 (N): C 173.554 173.554 174.614 -1.060 RESID 378 (N): CA 53.204 53.204 52.818 0.386 RESID 378 (N): CB 39.516 39.516 38.094 1.421 RESID 378 (N): H 8.189 8.189 7.835 0.354 N HA C CA CB H RESID 313 (P): ----- -0.089 ----- 0.045 -1.260 ----- RESID 314 (S): 5.632 0.061 0.224 1.063 0.586 1.986 RESID 315 (C): 3.735 0.116 1.781 0.339 4.507 1.127 RESID 316 (K): 0.533 -0.082 -0.977 -0.212 -0.252 0.234 RESID 317 (H): 3.246 -0.140 -0.741 0.078 1.675 1.002 RESID 318 (C): -2.045 0.484 0.918 -3.699 5.766 0.312 RESID 319 (K): 0.540 -0.159 -3.666 -1.578 -3.551 0.204 RESID 320 (D): 0.459 -0.273 -2.540 -1.669 -2.546 1.099 RESID 321 (D): 0.053 -0.331 0.360 0.819 0.340 -0.529 RESID 322 (V): 0.954 0.255 ----- -1.968 -0.739 -0.067 RESID 323 (N): 1.889 0.219 ----- -0.455 0.630 0.022 RESID 324 (R): 0.021 0.268 0.753 -1.091 1.371 0.429 RESID 325 (L): 2.224 -0.117 0.927 0.117 -0.765 0.193 RESID 326 (C): -1.136 -0.341 -1.315 3.361 2.557 0.657 RESID 327 (R): 1.769 0.474 -2.677 -2.124 -1.077 0.067 RESID 328 (V): 5.608 0.414 -0.221 1.001 0.349 1.112 RESID 329 (C): 2.503 0.219 0.809 2.029 5.636 0.735 RESID 330 (A): 5.592 0.007 -0.077 -0.773 -1.725 -0.440 RESID 331 (C): -1.260 -1.014 1.488 1.173 2.556 -1.565 RESID 332 (H): 0.535 0.468 -1.101 -2.294 -1.335 0.890 RESID 333 (L): 0.033 0.540 -1.144 -0.336 0.640 0.989 RESID 334 (C): 3.293 0.610 0.541 -0.914 4.475 0.017 RESID 335 (G): 6.643 ----- -2.901 0.749 ----- 0.011 RESID 336 (G): 2.651 ----- -0.846 0.470 ----- 1.768 RESID 337 (R): -4.458 0.385 0.904 -2.754 1.021 0.283 RESID 338 (Q): 3.829 0.276 2.079 -1.083 0.868 1.235 RESID 339 (D): 4.744 0.100 ----- 1.239 1.634 1.215 RESID 340 (P): ----- -0.055 -0.080 0.953 -1.714 ----- RESID 341 (D): -0.649 0.300 -1.066 -1.286 0.081 0.527 RESID 342 (K): -0.449 0.008 ----- -1.299 1.294 0.519 RESID 343 (Q): 1.129 0.883 0.294 -0.658 0.118 0.023 RESID 344 (L): -1.230 -0.206 ----- -0.526 0.604 -0.381 RESID 345 (M): -3.738 0.102 -0.073 -1.024 -3.297 -0.087 RESID 346 (C): -0.213 -0.029 1.954 1.688 2.956 -0.035 RESID 347 (D): 1.274 -0.060 -3.058 1.353 0.207 0.376 RESID 348 (E): 6.040 0.656 -1.023 0.102 0.381 0.922 RESID 349 (C): 3.335 0.214 ----- 1.550 3.534 0.824 RESID 350 (D): -4.145 0.095 ----- -0.400 2.666 -0.919 RESID 351 (M): -0.978 -0.089 -1.163 0.879 -2.098 0.623 RESID 352 (A): -1.032 0.416 1.393 -1.323 1.736 0.255 RESID 353 (F): -1.664 0.145 -0.127 -0.544 -0.179 1.018 RESID 354 (H): 1.382 0.124 3.491 0.809 1.163 0.244 RESID 355 (I): -1.710 0.201 -0.732 1.718 -0.462 0.119 RESID 356 (Y): -2.975 0.178 1.470 -2.223 -1.840 -1.594 RESID 357 (C): 4.142 1.033 -0.385 2.778 4.545 0.135 RESID 358 (L): -1.944 -0.182 ----- 0.311 1.900 -1.174 RESID 359 (D): -4.697 0.506 ----- -5.843 3.365 -0.356 RESID 360 (P): ----- 0.706 ----- -0.234 1.468 ----- RESID 361 (P): ----- -0.054 0.995 0.966 -0.483 ----- RESID 362 (L): -0.082 0.305 -0.823 -0.940 1.442 -0.245 RESID 363 (S): -1.691 0.006 -0.326 -0.911 0.223 0.177 RESID 364 (S): -1.291 -0.108 0.330 -0.788 0.168 -0.187 RESID 365 (V): 1.264 -0.505 ----- 1.893 0.085 0.442 RESID 366 (P): ----- -0.087 -0.691 0.266 0.072 ----- RESID 367 (S): -0.907 -0.068 -1.040 0.323 0.010 0.200 RESID 368 (E): 1.664 0.047 ----- -0.214 0.088 0.296 RESID 369 (D): 4.485 -0.320 ----- 4.008 -0.513 0.860 RESID 370 (E): -3.840 0.607 -1.072 -2.122 2.883 -0.592 RESID 371 (W): -0.416 -0.297 -2.318 3.511 1.183 0.975 RESID 372 (Y): 0.539 1.078 -1.255 -0.372 1.679 -0.872 RESID 373 (C): 8.104 0.060 ----- 2.572 3.578 1.378 RESID 374 (P): ----- 0.011 -0.300 -0.011 0.631 ----- RESID 375 (E): -0.527 0.137 -0.542 -0.431 1.735 -0.710 RESID 376 (C): 5.554 -0.126 ----- 0.209 4.501 0.641 RESID 377 (R): -2.164 -0.067 -121.332 ----- 0.571 -0.003 RESID 378 (N): 3.808 -0.058 -1.060 0.386 1.421 0.354 DATA CS_STAT_INFO N RMS: 3.062 ppm Count: 61 Average Difference: -0.872 +/- 2.960 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 70 Average Difference: -0.110 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 17.219 ppm Count: 50 Average Difference: 2.719 +/- 17.175 ppm DATA CS_STAT_INFO CA RMS: 1.652 ppm Count: 66 Average Difference: 0.052 +/- 1.664 ppm DATA CS_STAT_INFO CB RMS: 2.184 ppm Count: 64 Average Difference: -0.892 +/- 2.010 ppm DATA CS_STAT_INFO HN RMS: 0.770 ppm Count: 61 Average Difference: -0.268 +/- 0.728 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 110.798 -0.446 RESID 312 (G): CA 44.546 44.546 45.623 -1.077 RESID 312 (G): H 7.809 7.809 8.369 -0.560 RESID 313 (P): HA 4.433 4.433 4.502 -0.069 RESID 313 (P): CA 62.527 62.527 62.804 -0.277 RESID 313 (P): CB 31.680 31.680 32.398 -0.718 RESID 314 (S): N 120.711 120.711 115.755 4.956 RESID 314 (S): HA 4.331 4.331 4.256 0.075 RESID 314 (S): C 174.789 174.789 174.392 0.397 RESID 314 (S): CA 60.627 60.627 60.016 0.611 RESID 314 (S): CB 63.925 63.925 63.418 0.507 RESID 314 (S): H 10.435 10.435 8.405 2.030 RESID 315 (C): N 125.240 125.240 120.223 5.017 RESID 315 (C): HA 4.698 4.698 4.620 0.078 RESID 315 (C): C 176.852 176.852 174.837 2.015 RESID 315 (C): CA 58.281 58.281 57.961 0.320 RESID 315 (C): CB 32.487 32.487 28.010 4.477 RESID 315 (C): H 9.159 9.159 7.937 1.222 RESID 316 (K): N 127.250 127.250 126.767 0.483 RESID 316 (K): HA 4.005 4.005 3.986 0.019 RESID 316 (K): C 176.341 176.341 177.475 -1.134 RESID 316 (K): CA 58.026 58.026 58.868 -0.842 RESID 316 (K): CB 32.116 32.116 32.280 -0.164 RESID 316 (K): H 8.951 8.951 8.751 0.200 RESID 317 (H): N 121.622 121.622 117.959 3.663 RESID 317 (H): HA 4.367 4.367 4.507 -0.140 RESID 317 (H): C 176.348 176.348 177.229 -0.881 RESID 317 (H): CA 59.351 59.351 59.239 0.112 RESID 317 (H): CB 31.034 31.034 29.361 1.673 RESID 317 (H): H 8.882 8.882 7.781 1.101 RESID 318 (C): N 115.222 115.222 117.886 -2.664 RESID 318 (C): HA 4.839 4.839 4.359 0.480 RESID 318 (C): C 176.909 176.909 176.179 0.730 RESID 318 (C): CA 58.040 58.040 61.676 -3.636 RESID 318 (C): CB 31.925 31.925 26.076 5.849 RESID 318 (C): H 8.081 8.081 7.785 0.296 RESID 319 (K): N 119.827 119.827 119.084 0.743 RESID 319 (K): HA 3.886 3.886 4.070 -0.184 RESID 319 (K): C 174.670 174.670 178.343 -3.673 RESID 319 (K): CA 57.728 57.728 58.894 -1.166 RESID 319 (K): CB 28.902 28.902 32.342 -3.440 RESID 319 (K): H 7.895 7.895 7.584 0.311 RESID 320 (D): N 117.610 117.610 118.453 -0.843 RESID 320 (D): HA 4.206 4.206 4.471 -0.265 RESID 320 (D): C 174.861 174.861 176.975 -2.114 RESID 320 (D): CA 54.551 54.551 56.579 -2.028 RESID 320 (D): CB 38.354 38.354 40.915 -2.561 RESID 320 (D): H 8.873 8.873 7.830 1.043 RESID 321 (D): N 118.813 118.813 118.204 0.609 RESID 321 (D): HA 4.595 4.595 4.977 -0.382 RESID 321 (D): C 176.386 176.386 176.040 0.346 RESID 321 (D): CA 53.781 53.781 53.361 0.420 RESID 321 (D): CB 40.782 40.782 40.399 0.383 RESID 321 (D): H 7.212 7.212 7.681 -0.469 RESID 322 (V): N 122.228 122.228 121.028 1.200 RESID 322 (V): HA 3.866 3.866 3.693 0.173 RESID 322 (V): CA 63.885 63.885 65.492 -1.607 RESID 322 (V): CB 31.385 31.385 32.020 -0.635 RESID 322 (V): H 8.060 8.060 8.285 -0.225 RESID 323 (N): N 117.787 117.787 114.425 3.362 RESID 323 (N): HA 4.710 4.710 4.618 0.092 RESID 323 (N): CA 54.065 54.065 53.738 0.327 RESID 323 (N): CB 38.876 38.876 38.230 0.646 RESID 323 (N): H 8.486 8.486 8.363 0.123 RESID 324 (R): N 120.106 120.106 119.681 0.425 RESID 324 (R): HA 4.632 4.632 4.528 0.104 RESID 324 (R): C 175.881 175.881 174.339 1.542 RESID 324 (R): CA 54.488 54.488 54.949 -0.461 RESID 324 (R): CB 32.709 32.709 32.994 -0.285 RESID 324 (R): H 7.955 7.955 7.718 0.237 RESID 325 (L): N 123.983 123.983 120.978 3.005 RESID 325 (L): HA 4.422 4.422 4.441 -0.019 RESID 325 (L): C 177.647 177.647 177.151 0.496 RESID 325 (L): CA 54.910 54.910 54.474 0.436 RESID 325 (L): CB 42.720 42.720 42.534 0.186 RESID 325 (L): H 8.423 8.423 8.238 0.185 RESID 326 (C): N 123.693 123.693 122.970 0.723 RESID 326 (C): HA 4.474 4.474 4.756 -0.282 RESID 326 (C): C 174.472 174.472 175.982 -1.510 RESID 326 (C): CA 60.503 60.503 57.138 3.365 RESID 326 (C): CB 32.551 32.551 30.086 2.465 RESID 326 (C): H 9.277 9.277 8.606 0.671 RESID 327 (R): N 126.881 126.881 125.305 1.576 RESID 327 (R): HA 4.579 4.579 4.065 0.514 RESID 327 (R): C 175.128 175.128 177.732 -2.604 RESID 327 (R): CA 56.522 56.522 59.008 -2.486 RESID 327 (R): CB 29.116 29.116 30.115 -0.999 RESID 327 (R): H 8.880 8.880 8.802 0.078 RESID 328 (V): N 123.112 123.112 117.847 5.265 RESID 328 (V): HA 4.139 4.139 3.750 0.389 RESID 328 (V): C 176.618 176.618 176.888 -0.270 RESID 328 (V): CA 65.790 65.790 64.679 1.111 RESID 328 (V): CB 32.296 32.296 31.649 0.647 RESID 328 (V): H 9.058 9.058 8.007 1.051 RESID 329 (C): N 117.822 117.822 117.048 0.774 RESID 329 (C): HA 4.975 4.975 4.686 0.289 RESID 329 (C): C 174.466 174.466 173.436 1.030 RESID 329 (C): CA 58.446 58.446 56.575 1.871 RESID 329 (C): CB 31.850 31.850 25.961 5.889 RESID 329 (C): H 8.372 8.372 7.760 0.612 RESID 330 (A): N 130.671 130.671 124.910 5.761 RESID 330 (A): HA 4.575 4.575 4.488 0.087 RESID 330 (A): C 175.000 175.000 175.046 -0.046 RESID 330 (A): CA 50.393 50.393 51.060 -0.667 RESID 330 (A): CB 19.244 19.244 20.787 -1.543 RESID 330 (A): H 7.030 7.030 7.454 -0.424 RESID 331 (C): N 118.585 118.585 119.884 -1.299 RESID 331 (C): HA 3.587 3.587 4.621 -1.034 RESID 331 (C): C 177.953 177.953 177.008 0.945 RESID 331 (C): CA 60.241 60.241 58.780 1.461 RESID 331 (C): CB 30.524 30.524 27.463 3.061 RESID 331 (C): H 7.081 7.081 8.808 -1.727 RESID 332 (H): N 127.546 127.546 127.947 -0.401 RESID 332 (H): HA 4.752 4.752 4.233 0.519 RESID 332 (H): C 174.236 174.236 175.297 -1.061 RESID 332 (H): CA 56.287 56.287 58.489 -2.202 RESID 332 (H): CB 28.769 28.769 30.088 -1.319 RESID 332 (H): H 9.757 9.757 9.124 0.633 RESID 333 (L): N 118.061 118.061 117.870 0.191 RESID 333 (L): HA 4.580 4.580 4.033 0.547 RESID 333 (L): C 177.564 177.564 178.682 -1.118 RESID 333 (L): CA 56.046 56.046 55.927 0.119 RESID 333 (L): CB 42.986 42.986 42.398 0.588 RESID 333 (L): H 8.773 8.773 7.603 1.170 RESID 334 (C): N 118.393 118.393 115.665 2.728 RESID 334 (C): HA 5.084 5.084 4.375 0.709 RESID 334 (C): C 176.736 176.736 176.177 0.559 RESID 334 (C): CA 58.973 58.973 59.965 -0.992 RESID 334 (C): CB 32.481 32.481 27.402 5.079 RESID 334 (C): H 8.310 8.310 8.302 0.008 RESID 335 (G): N 115.992 115.992 110.473 5.519 RESID 335 (G): C 172.059 172.059 174.609 -2.550 RESID 335 (G): CA 45.652 45.652 44.906 0.746 RESID 335 (G): H 8.596 8.596 8.599 -0.003 RESID 336 (G): N 111.360 111.360 106.851 4.509 RESID 336 (G): C 174.101 174.101 173.380 0.721 RESID 336 (G): CA 44.987 44.987 44.003 0.984 RESID 336 (G): H 9.594 9.594 7.843 1.751 RESID 337 (R): N 118.859 118.859 119.184 -0.325 RESID 337 (R): HA 4.413 4.413 4.507 -0.094 RESID 337 (R): C 177.635 177.635 176.625 1.010 RESID 337 (R): CA 55.364 55.364 55.821 -0.457 RESID 337 (R): CB 31.337 31.337 30.699 0.638 RESID 337 (R): H 8.827 8.827 8.623 0.204 RESID 338 (Q): N 120.950 120.950 119.456 1.494 RESID 338 (Q): HA 4.376 4.376 4.152 0.224 RESID 338 (Q): C 176.420 176.420 175.467 0.953 RESID 338 (Q): CA 55.694 55.694 58.087 -2.393 RESID 338 (Q): CB 28.096 28.096 29.216 -1.120 RESID 338 (Q): H 9.568 9.568 8.341 1.227 RESID 339 (D): N 117.880 117.880 114.022 3.858 RESID 339 (D): HA 4.625 4.625 5.020 -0.395 RESID 339 (D): CA 55.283 55.283 52.862 2.421 RESID 339 (D): CB 41.092 41.092 42.181 -1.089 RESID 339 (D): H 9.681 9.681 8.077 1.604 RESID 340 (P): HA 4.140 4.140 4.066 0.074 RESID 340 (P): C 177.463 177.463 177.884 -0.421 RESID 340 (P): CA 65.883 65.883 65.070 0.813 RESID 340 (P): CB 30.045 30.045 31.892 -1.847 RESID 341 (D): N 115.117 115.117 116.744 -1.627 RESID 341 (D): HA 4.642 4.642 4.425 0.217 RESID 341 (D): C 175.663 175.663 176.803 -1.140 RESID 341 (D): CA 54.735 54.735 55.896 -1.161 RESID 341 (D): CB 39.135 39.135 39.579 -0.444 RESID 341 (D): H 9.176 9.176 8.627 0.549 RESID 342 (K): N 117.582 117.582 117.363 0.219 RESID 342 (K): HA 4.351 4.351 4.333 0.018 RESID 342 (K): CA 54.496 54.496 55.874 -1.378 RESID 342 (K): CB 33.968 33.968 32.618 1.350 RESID 342 (K): H 8.056 8.056 7.466 0.590 RESID 343 (Q): N 119.535 119.535 118.515 1.020 RESID 343 (Q): HA 4.510 4.510 4.064 0.446 RESID 343 (Q): C 175.176 175.176 175.144 0.032 RESID 343 (Q): CA 54.652 54.652 55.835 -1.183 RESID 343 (Q): CB 29.270 29.270 29.294 -0.024 RESID 343 (Q): H 7.174 7.174 7.037 0.137 RESID 344 (L): N 124.836 124.836 125.253 -0.417 RESID 344 (L): HA 4.307 4.307 4.656 -0.349 RESID 344 (L): CA 53.564 53.564 54.143 -0.579 RESID 344 (L): CB 44.381 44.381 44.075 0.306 RESID 344 (L): H 8.215 8.215 8.708 -0.493 RESID 345 (M): N 119.349 119.349 125.667 -6.318 RESID 345 (M): HA 5.433 5.433 5.241 0.192 RESID 345 (M): C 175.462 175.462 175.281 0.181 RESID 345 (M): CA 52.877 52.877 54.315 -1.438 RESID 345 (M): CB 32.312 32.312 34.901 -2.588 RESID 345 (M): H 8.086 8.086 8.407 -0.321 RESID 346 (C): N 124.792 124.792 128.049 -3.257 RESID 346 (C): HA 4.751 4.751 4.882 -0.131 RESID 346 (C): C 177.998 177.998 175.762 2.236 RESID 346 (C): CA 60.088 60.088 58.224 1.864 RESID 346 (C): CB 32.345 32.345 29.472 2.873 RESID 346 (C): H 9.088 9.088 8.896 0.192 RESID 347 (D): N 129.440 129.440 126.854 2.586 RESID 347 (D): HA 4.624 4.624 4.615 0.009 RESID 347 (D): C 174.755 174.755 177.433 -2.678 RESID 347 (D): CA 57.932 57.932 56.664 1.268 RESID 347 (D): CB 41.115 41.115 40.939 0.176 RESID 347 (D): H 9.154 9.154 8.868 0.286 RESID 348 (E): N 124.253 124.253 118.120 6.133 RESID 348 (E): HA 4.895 4.895 4.185 0.710 RESID 348 (E): C 176.439 176.439 177.450 -1.011 RESID 348 (E): CA 58.673 58.673 58.794 -0.121 RESID 348 (E): CB 30.510 30.510 29.931 0.579 RESID 348 (E): H 9.615 9.615 8.717 0.898 RESID 349 (C): N 119.153 119.153 116.593 2.560 RESID 349 (C): HA 4.778 4.778 4.680 0.098 RESID 349 (C): CA 60.216 60.216 59.224 0.992 RESID 349 (C): CB 32.008 32.008 28.314 3.695 RESID 349 (C): H 8.522 8.522 7.708 0.814 RESID 350 (D): N 115.218 115.218 118.423 -3.205 RESID 350 (D): HA 4.492 4.492 4.385 0.107 RESID 350 (D): CA 55.086 55.086 55.725 -0.639 RESID 350 (D): CB 41.386 41.386 38.431 2.955 RESID 350 (D): H 7.813 7.813 8.755 -0.942 RESID 351 (M): N 117.029 117.029 116.387 0.642 RESID 351 (M): HA 4.520 4.520 4.686 -0.166 RESID 351 (M): C 173.497 173.497 174.569 -1.072 RESID 351 (M): CA 54.706 54.706 54.486 0.220 RESID 351 (M): CB 34.605 34.605 37.039 -2.434 RESID 351 (M): H 8.162 8.162 7.523 0.639 RESID 352 (A): N 123.068 123.068 122.498 0.570 RESID 352 (A): HA 5.528 5.528 5.445 0.083 RESID 352 (A): C 177.545 177.545 176.488 1.057 RESID 352 (A): CA 49.943 49.943 51.029 -1.086 RESID 352 (A): CB 22.111 22.111 20.535 1.575 RESID 352 (A): H 8.499 8.499 8.624 -0.125 RESID 353 (F): N 116.057 116.057 118.786 -2.729 RESID 353 (F): HA 5.106 5.106 4.901 0.205 RESID 353 (F): C 176.868 176.868 176.630 0.238 RESID 353 (F): CA 56.416 56.416 57.237 -0.821 RESID 353 (F): CB 43.111 43.111 43.497 -0.386 RESID 353 (F): H 9.164 9.164 8.161 1.003 RESID 354 (H): N 124.053 124.053 121.621 2.432 RESID 354 (H): HA 4.650 4.650 4.331 0.319 RESID 354 (H): C 180.505 180.505 176.996 3.509 RESID 354 (H): CA 58.931 58.931 57.350 1.581 RESID 354 (H): CB 31.235 31.235 29.405 1.830 RESID 354 (H): H 9.388 9.388 9.067 0.321 RESID 355 (I): N 115.081 115.081 117.367 -2.286 RESID 355 (I): HA 3.928 3.928 3.591 0.337 RESID 355 (I): C 175.451 175.451 176.231 -0.780 RESID 355 (I): CA 65.726 65.726 64.232 1.494 RESID 355 (I): CB 36.292 36.292 36.949 -0.657 RESID 355 (I): H 8.568 8.568 8.040 0.528 RESID 356 (Y): N 110.787 110.787 114.219 -3.432 RESID 356 (Y): HA 4.801 4.801 4.589 0.212 RESID 356 (Y): C 177.073 177.073 175.584 1.489 RESID 356 (Y): CA 55.362 55.362 57.865 -2.503 RESID 356 (Y): CB 36.767 36.767 38.756 -1.989 RESID 356 (Y): H 6.117 6.117 7.574 -1.457 RESID 357 (C): N 121.584 121.584 116.973 4.611 RESID 357 (C): HA 4.537 4.537 3.532 1.005 RESID 357 (C): C 174.868 174.868 175.419 -0.551 RESID 357 (C): CA 62.349 62.349 59.374 2.975 RESID 357 (C): CB 31.087 31.087 25.861 5.226 RESID 357 (C): H 7.603 7.603 7.297 0.306 RESID 358 (L): N 119.134 119.134 121.131 -1.997 RESID 358 (L): HA 4.040 4.040 4.252 -0.212 RESID 358 (L): CA 55.465 55.465 55.103 0.362 RESID 358 (L): CB 44.020 44.020 42.094 1.926 RESID 358 (L): H 6.387 6.387 7.364 -0.977 RESID 359 (D): N 117.020 117.020 121.653 -4.633 RESID 359 (D): HA 4.985 4.985 4.487 0.498 RESID 359 (D): CA 50.354 50.354 56.364 -6.010 RESID 359 (D): CB 43.465 43.465 39.520 3.945 RESID 359 (D): H 8.167 8.167 8.451 -0.284 RESID 360 (P): HA 5.202 5.202 4.515 0.687 RESID 360 (P): CA 62.131 62.131 62.195 -0.064 RESID 360 (P): CB 33.173 33.173 31.452 1.721 RESID 361 (P): HA 4.462 4.462 4.545 -0.083 RESID 361 (P): C 177.733 177.733 176.779 0.954 RESID 361 (P): CA 63.068 63.068 61.943 1.125 RESID 361 (P): CB 32.301 32.301 32.940 -0.638 RESID 362 (L): N 121.043 121.043 120.981 0.062 RESID 362 (L): HA 4.761 4.761 4.458 0.303 RESID 362 (L): C 177.392 177.392 178.052 -0.660 RESID 362 (L): CA 53.621 53.621 54.433 -0.812 RESID 362 (L): CB 43.759 43.759 42.447 1.312 RESID 362 (L): H 7.798 7.798 8.028 -0.230 RESID 363 (S): N 115.324 115.324 116.925 -1.601 RESID 363 (S): HA 4.377 4.377 4.332 0.045 RESID 363 (S): C 174.070 174.070 174.962 -0.892 RESID 363 (S): CA 59.341 59.341 59.869 -0.528 RESID 363 (S): CB 63.871 63.871 63.691 0.180 RESID 363 (S): H 8.899 8.899 8.540 0.358 RESID 364 (S): N 112.898 112.898 113.842 -0.944 RESID 364 (S): HA 4.451 4.451 4.670 -0.219 RESID 364 (S): C 173.066 173.066 172.464 0.602 RESID 364 (S): CA 56.852 56.852 57.796 -0.944 RESID 364 (S): CB 65.197 65.197 64.201 0.996 RESID 364 (S): H 7.460 7.460 7.710 -0.250 RESID 365 (V): N 123.433 123.433 125.703 -2.270 RESID 365 (V): HA 3.820 3.820 4.385 -0.565 RESID 365 (V): CA 61.613 61.613 59.903 1.710 RESID 365 (V): CB 32.428 32.428 32.402 0.026 RESID 365 (V): H 8.695 8.695 8.304 0.391 RESID 366 (P): HA 4.457 4.457 4.614 -0.157 RESID 366 (P): C 175.679 175.679 176.548 -0.869 RESID 366 (P): CA 63.224 63.224 62.814 0.410 RESID 366 (P): CB 32.526 32.526 32.666 -0.140 RESID 367 (S): N 116.079 116.079 118.689 -2.610 RESID 367 (S): HA 4.456 4.456 4.376 0.080 RESID 367 (S): C 174.796 174.796 175.760 -0.964 RESID 367 (S): CA 58.855 58.855 59.449 -0.594 RESID 367 (S): CB 64.091 64.091 63.760 0.331 RESID 367 (S): H 8.648 8.648 8.533 0.115 RESID 368 (E): N 122.642 122.642 120.349 2.293 RESID 368 (E): HA 4.275 4.275 4.202 0.073 RESID 368 (E): CA 57.631 57.631 57.700 -0.069 RESID 368 (E): CB 30.124 30.124 30.043 0.081 RESID 368 (E): H 8.629 8.629 8.631 -0.002 RESID 369 (D): N 120.686 120.686 119.968 0.718 RESID 369 (D): HA 4.332 4.332 4.766 -0.434 RESID 369 (D): CA 57.181 57.181 53.932 3.249 RESID 369 (D): CB 41.404 41.404 41.531 -0.126 RESID 369 (D): H 8.614 8.614 8.064 0.550 RESID 370 (E): N 115.631 115.631 120.127 -4.496 RESID 370 (E): HA 4.861 4.861 4.502 0.359 RESID 370 (E): C 175.047 175.047 175.739 -0.692 RESID 370 (E): CA 54.687 54.687 55.125 -0.438 RESID 370 (E): CB 32.837 32.837 31.140 1.697 RESID 370 (E): H 7.823 7.823 8.454 -0.631 RESID 371 (W): N 124.056 124.056 124.298 -0.242 RESID 371 (W): HA 4.311 4.311 4.690 -0.379 RESID 371 (W): C 171.586 171.586 173.604 -2.018 RESID 371 (W): CA 59.845 59.845 56.320 3.525 RESID 371 (W): CB 31.317 31.317 30.500 0.817 RESID 371 (W): H 9.205 9.205 8.324 0.881 RESID 372 (Y): N 122.933 122.933 122.812 0.121 RESID 372 (Y): HA 5.217 5.217 4.101 1.116 RESID 372 (Y): C 173.821 173.821 174.858 -1.037 RESID 372 (Y): CA 54.963 54.963 55.869 -0.906 RESID 372 (Y): CB 41.593 41.593 40.167 1.426 RESID 372 (Y): H 6.907 6.907 7.737 -0.830 RESID 373 (C): N 127.647 127.647 122.079 5.568 RESID 373 (C): HA 3.530 3.530 3.641 -0.111 RESID 373 (C): CA 57.539 57.539 55.796 1.743 RESID 373 (C): CB 30.549 30.549 26.607 3.942 RESID 373 (C): H 9.310 9.310 8.118 1.192 RESID 374 (P): HA 3.987 3.987 3.998 -0.011 RESID 374 (P): C 178.008 178.008 178.787 -0.779 RESID 374 (P): CA 65.504 65.504 65.523 -0.019 RESID 374 (P): CB 32.293 32.293 31.847 0.446 RESID 375 (E): N 116.759 116.759 118.165 -1.406 RESID 375 (E): HA 4.237 4.237 4.161 0.076 RESID 375 (E): C 177.054 177.054 178.351 -1.297 RESID 375 (E): CA 58.479 58.479 59.256 -0.777 RESID 375 (E): CB 30.939 30.939 29.643 1.296 RESID 375 (E): H 8.111 8.111 8.901 -0.790 RESID 376 (C): N 122.642 122.642 115.618 7.024 RESID 376 (C): HA 4.055 4.055 4.425 -0.370 RESID 376 (C): CA 62.498 62.498 59.296 3.202 RESID 376 (C): CB 31.379 31.379 26.078 5.301 RESID 376 (C): H 8.075 8.075 7.739 0.336 RESID 377 (R): N 117.680 117.680 122.049 -4.369 RESID 377 (R): HA 3.948 3.948 4.045 -0.097 RESID 377 (R): C 56.425 56.425 177.517 -121.092 RESID 377 (R): CB 30.678 30.678 29.561 1.117 RESID 377 (R): H 7.856 7.856 7.833 0.023 RESID 378 (N): N 119.726 119.726 116.160 3.566 RESID 378 (N): HA 4.695 4.695 4.681 0.015 RESID 378 (N): C 173.554 173.554 175.130 -1.576 RESID 378 (N): CA 53.204 53.204 52.265 0.939 RESID 378 (N): CB 39.516 39.516 37.724 1.792 RESID 378 (N): H 8.189 8.189 7.730 0.459 N HA C CA CB H RESID 313 (P): ----- -0.069 ----- -0.277 -0.718 ----- RESID 314 (S): 4.956 0.075 0.397 0.611 0.507 2.030 RESID 315 (C): 5.017 0.078 2.015 0.320 4.477 1.222 RESID 316 (K): 0.483 0.019 -1.134 -0.842 -0.164 0.200 RESID 317 (H): 3.663 -0.140 -0.881 0.112 1.673 1.101 RESID 318 (C): -2.664 0.480 0.730 -3.636 5.849 0.296 RESID 319 (K): 0.743 -0.184 -3.673 -1.166 -3.440 0.311 RESID 320 (D): -0.843 -0.265 -2.114 -2.028 -2.561 1.043 RESID 321 (D): 0.609 -0.382 0.346 0.420 0.383 -0.469 RESID 322 (V): 1.200 0.173 ----- -1.607 -0.635 -0.225 RESID 323 (N): 3.362 0.092 ----- 0.327 0.646 0.123 RESID 324 (R): 0.425 0.104 1.542 -0.461 -0.285 0.237 RESID 325 (L): 3.005 -0.019 0.496 0.436 0.186 0.185 RESID 326 (C): 0.723 -0.282 -1.510 3.365 2.465 0.671 RESID 327 (R): 1.576 0.514 -2.604 -2.486 -0.999 0.078 RESID 328 (V): 5.265 0.389 -0.270 1.111 0.647 1.051 RESID 329 (C): 0.774 0.289 1.030 1.871 5.889 0.612 RESID 330 (A): 5.761 0.087 -0.046 -0.667 -1.543 -0.424 RESID 331 (C): -1.299 -1.034 0.945 1.461 3.061 -1.727 RESID 332 (H): -0.401 0.519 -1.061 -2.202 -1.319 0.633 RESID 333 (L): 0.191 0.547 -1.118 0.119 0.588 1.170 RESID 334 (C): 2.728 0.709 0.559 -0.992 5.079 0.008 RESID 335 (G): 5.519 ----- -2.550 0.746 ----- -0.003 RESID 336 (G): 4.509 ----- 0.721 0.984 ----- 1.751 RESID 337 (R): -0.325 -0.094 1.010 -0.457 0.638 0.204 RESID 338 (Q): 1.494 0.224 0.953 -2.393 -1.120 1.227 RESID 339 (D): 3.858 -0.395 ----- 2.421 -1.089 1.604 RESID 340 (P): ----- 0.074 -0.421 0.813 -1.847 ----- RESID 341 (D): -1.627 0.217 -1.140 -1.161 -0.444 0.549 RESID 342 (K): 0.219 0.018 ----- -1.378 1.350 0.590 RESID 343 (Q): 1.020 0.446 0.032 -1.183 -0.024 0.137 RESID 344 (L): -0.417 -0.349 ----- -0.579 0.306 -0.493 RESID 345 (M): -6.318 0.192 0.181 -1.438 -2.588 -0.321 RESID 346 (C): -3.257 -0.131 2.236 1.864 2.873 0.192 RESID 347 (D): 2.586 0.009 -2.678 1.268 0.176 0.286 RESID 348 (E): 6.133 0.710 -1.011 -0.121 0.579 0.898 RESID 349 (C): 2.560 0.098 ----- 0.992 3.695 0.814 RESID 350 (D): -3.205 0.107 ----- -0.639 2.955 -0.942 RESID 351 (M): 0.642 -0.166 -1.072 0.220 -2.434 0.639 RESID 352 (A): 0.570 0.083 1.057 -1.086 1.575 -0.125 RESID 353 (F): -2.729 0.205 0.238 -0.821 -0.386 1.003 RESID 354 (H): 2.432 0.319 3.509 1.581 1.830 0.321 RESID 355 (I): -2.286 0.337 -0.780 1.494 -0.657 0.528 RESID 356 (Y): -3.432 0.212 1.489 -2.503 -1.989 -1.457 RESID 357 (C): 4.611 1.005 -0.551 2.975 5.226 0.306 RESID 358 (L): -1.997 -0.212 ----- 0.362 1.926 -0.977 RESID 359 (D): -4.633 0.498 ----- -6.010 3.945 -0.284 RESID 360 (P): ----- 0.687 ----- -0.064 1.721 ----- RESID 361 (P): ----- -0.083 0.954 1.125 -0.638 ----- RESID 362 (L): 0.062 0.303 -0.660 -0.812 1.312 -0.230 RESID 363 (S): -1.601 0.045 -0.892 -0.528 0.180 0.358 RESID 364 (S): -0.944 -0.219 0.602 -0.944 0.996 -0.250 RESID 365 (V): -2.270 -0.565 ----- 1.710 0.026 0.391 RESID 366 (P): ----- -0.157 -0.869 0.410 -0.140 ----- RESID 367 (S): -2.610 0.080 -0.964 -0.594 0.331 0.115 RESID 368 (E): 2.293 0.073 ----- -0.069 0.081 -0.002 RESID 369 (D): 0.718 -0.434 ----- 3.249 -0.126 0.550 RESID 370 (E): -4.496 0.359 -0.692 -0.438 1.697 -0.631 RESID 371 (W): -0.242 -0.379 -2.018 3.525 0.817 0.881 RESID 372 (Y): 0.121 1.116 -1.037 -0.906 1.426 -0.830 RESID 373 (C): 5.568 -0.111 ----- 1.743 3.942 1.192 RESID 374 (P): ----- -0.011 -0.779 -0.019 0.446 ----- RESID 375 (E): -1.406 0.076 -1.297 -0.777 1.296 -0.790 RESID 376 (C): 7.024 -0.370 ----- 3.202 5.301 0.336 RESID 377 (R): -4.369 -0.097 -121.092 ----- 1.117 0.023 RESID 378 (N): 3.566 0.015 -1.576 0.939 1.792 0.459 DATA CS_STAT_INFO N RMS: 3.097 ppm Count: 61 Average Difference: -0.691 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 70 Average Difference: -0.086 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 17.182 ppm Count: 50 Average Difference: 2.709 +/- 17.139 ppm DATA CS_STAT_INFO CA RMS: 1.678 ppm Count: 66 Average Difference: 0.009 +/- 1.691 ppm DATA CS_STAT_INFO CB RMS: 2.270 ppm Count: 64 Average Difference: -0.873 +/- 2.113 ppm DATA CS_STAT_INFO HN RMS: 0.772 ppm Count: 61 Average Difference: -0.255 +/- 0.735 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 113.040 -2.688 RESID 312 (G): CA 44.546 44.546 44.444 0.102 RESID 312 (G): H 7.809 7.809 8.486 -0.677 RESID 313 (P): HA 4.433 4.433 4.425 0.008 RESID 313 (P): CA 62.527 62.527 62.495 0.032 RESID 313 (P): CB 31.680 31.680 32.642 -0.962 RESID 314 (S): N 120.711 120.711 114.859 5.852 RESID 314 (S): HA 4.331 4.331 4.233 0.098 RESID 314 (S): C 174.789 174.789 174.443 0.346 RESID 314 (S): CA 60.627 60.627 60.074 0.553 RESID 314 (S): CB 63.925 63.925 63.391 0.534 RESID 314 (S): H 10.435 10.435 8.378 2.057 RESID 315 (C): N 125.240 125.240 120.515 4.725 RESID 315 (C): HA 4.698 4.698 4.596 0.102 RESID 315 (C): C 176.852 176.852 174.800 2.052 RESID 315 (C): CA 58.281 58.281 58.248 0.033 RESID 315 (C): CB 32.487 32.487 27.624 4.863 RESID 315 (C): H 9.159 9.159 7.949 1.210 RESID 316 (K): N 127.250 127.250 126.421 0.829 RESID 316 (K): HA 4.005 4.005 4.262 -0.257 RESID 316 (K): C 176.341 176.341 176.695 -0.354 RESID 316 (K): CA 58.026 58.026 57.221 0.805 RESID 316 (K): CB 32.116 32.116 32.393 -0.277 RESID 316 (K): H 8.951 8.951 8.692 0.259 RESID 317 (H): N 121.622 121.622 117.897 3.725 RESID 317 (H): HA 4.367 4.367 4.678 -0.311 RESID 317 (H): C 176.348 176.348 176.589 -0.241 RESID 317 (H): CA 59.351 59.351 58.518 0.833 RESID 317 (H): CB 31.034 31.034 29.606 1.428 RESID 317 (H): H 8.882 8.882 7.901 0.981 RESID 318 (C): N 115.222 115.222 117.941 -2.719 RESID 318 (C): HA 4.839 4.839 4.550 0.289 RESID 318 (C): C 176.909 176.909 176.006 0.903 RESID 318 (C): CA 58.040 58.040 62.202 -4.162 RESID 318 (C): CB 31.925 31.925 26.550 5.375 RESID 318 (C): H 8.081 8.081 7.774 0.307 RESID 319 (K): N 119.827 119.827 118.757 1.070 RESID 319 (K): HA 3.886 3.886 4.070 -0.184 RESID 319 (K): C 174.670 174.670 178.582 -3.912 RESID 319 (K): CA 57.728 57.728 59.125 -1.397 RESID 319 (K): CB 28.902 28.902 32.433 -3.531 RESID 319 (K): H 7.895 7.895 8.085 -0.190 RESID 320 (D): N 117.610 117.610 119.114 -1.504 RESID 320 (D): HA 4.206 4.206 4.436 -0.230 RESID 320 (D): C 174.861 174.861 176.225 -1.364 RESID 320 (D): CA 54.551 54.551 56.606 -2.055 RESID 320 (D): CB 38.354 38.354 40.827 -2.473 RESID 320 (D): H 8.873 8.873 8.180 0.693 RESID 321 (D): N 118.813 118.813 114.042 4.771 RESID 321 (D): HA 4.595 4.595 4.680 -0.085 RESID 321 (D): C 176.386 176.386 175.906 0.480 RESID 321 (D): CA 53.781 53.781 52.643 1.138 RESID 321 (D): CB 40.782 40.782 39.488 1.294 RESID 321 (D): H 7.212 7.212 7.323 -0.111 RESID 322 (V): N 122.228 122.228 121.884 0.344 RESID 322 (V): HA 3.866 3.866 3.696 0.170 RESID 322 (V): CA 63.885 63.885 64.255 -0.370 RESID 322 (V): CB 31.385 31.385 32.039 -0.654 RESID 322 (V): H 8.060 8.060 7.903 0.157 RESID 323 (N): N 117.787 117.787 115.349 2.438 RESID 323 (N): HA 4.710 4.710 4.539 0.171 RESID 323 (N): CA 54.065 54.065 54.680 -0.615 RESID 323 (N): CB 38.876 38.876 38.240 0.636 RESID 323 (N): H 8.486 8.486 8.452 0.034 RESID 324 (R): N 120.106 120.106 120.106 0.000 RESID 324 (R): HA 4.632 4.632 4.306 0.326 RESID 324 (R): C 175.881 175.881 175.209 0.672 RESID 324 (R): CA 54.488 54.488 55.669 -1.181 RESID 324 (R): CB 32.709 32.709 31.238 1.470 RESID 324 (R): H 7.955 7.955 7.736 0.219 RESID 325 (L): N 123.983 123.983 121.800 2.183 RESID 325 (L): HA 4.422 4.422 4.458 -0.036 RESID 325 (L): C 177.647 177.647 176.812 0.835 RESID 325 (L): CA 54.910 54.910 55.004 -0.094 RESID 325 (L): CB 42.720 42.720 42.984 -0.264 RESID 325 (L): H 8.423 8.423 8.160 0.263 RESID 326 (C): N 123.693 123.693 125.430 -1.737 RESID 326 (C): HA 4.474 4.474 4.790 -0.316 RESID 326 (C): C 174.472 174.472 175.165 -0.693 RESID 326 (C): CA 60.503 60.503 57.671 2.832 RESID 326 (C): CB 32.551 32.551 29.832 2.719 RESID 326 (C): H 9.277 9.277 8.662 0.615 RESID 327 (R): N 126.881 126.881 124.188 2.693 RESID 327 (R): HA 4.579 4.579 4.470 0.109 RESID 327 (R): C 175.128 175.128 177.224 -2.096 RESID 327 (R): CA 56.522 56.522 56.767 -0.245 RESID 327 (R): CB 29.116 29.116 30.427 -1.311 RESID 327 (R): H 8.880 8.880 8.644 0.236 RESID 328 (V): N 123.112 123.112 120.797 2.315 RESID 328 (V): HA 4.139 4.139 3.808 0.331 RESID 328 (V): C 176.618 176.618 176.651 -0.033 RESID 328 (V): CA 65.790 65.790 65.397 0.393 RESID 328 (V): CB 32.296 32.296 32.397 -0.101 RESID 328 (V): H 9.058 9.058 7.636 1.422 RESID 329 (C): N 117.822 117.822 117.713 0.109 RESID 329 (C): HA 4.975 4.975 4.953 0.022 RESID 329 (C): C 174.466 174.466 173.289 1.177 RESID 329 (C): CA 58.446 58.446 56.178 2.268 RESID 329 (C): CB 31.850 31.850 25.768 6.082 RESID 329 (C): H 8.372 8.372 7.611 0.761 RESID 330 (A): N 130.671 130.671 124.059 6.612 RESID 330 (A): HA 4.575 4.575 4.533 0.042 RESID 330 (A): C 175.000 175.000 175.340 -0.340 RESID 330 (A): CA 50.393 50.393 51.271 -0.878 RESID 330 (A): CB 19.244 19.244 20.922 -1.679 RESID 330 (A): H 7.030 7.030 7.700 -0.670 RESID 331 (C): N 118.585 118.585 120.954 -2.369 RESID 331 (C): HA 3.587 3.587 4.580 -0.993 RESID 331 (C): C 177.953 177.953 175.632 2.321 RESID 331 (C): CA 60.241 60.241 59.229 1.012 RESID 331 (C): CB 30.524 30.524 27.088 3.436 RESID 331 (C): H 7.081 7.081 8.872 -1.791 RESID 332 (H): N 127.546 127.546 127.553 -0.007 RESID 332 (H): HA 4.752 4.752 4.199 0.553 RESID 332 (H): C 174.236 174.236 176.309 -2.073 RESID 332 (H): CA 56.287 56.287 58.692 -2.405 RESID 332 (H): CB 28.769 28.769 30.002 -1.233 RESID 332 (H): H 9.757 9.757 8.851 0.906 RESID 333 (L): N 118.061 118.061 116.747 1.314 RESID 333 (L): HA 4.580 4.580 3.803 0.777 RESID 333 (L): C 177.564 177.564 176.808 0.756 RESID 333 (L): CA 56.046 56.046 56.069 -0.023 RESID 333 (L): CB 42.986 42.986 42.369 0.617 RESID 333 (L): H 8.773 8.773 7.752 1.021 RESID 334 (C): N 118.393 118.393 114.991 3.402 RESID 334 (C): HA 5.084 5.084 4.699 0.385 RESID 334 (C): C 176.736 176.736 175.717 1.019 RESID 334 (C): CA 58.973 58.973 57.004 1.969 RESID 334 (C): CB 32.481 32.481 29.011 3.470 RESID 334 (C): H 8.310 8.310 7.711 0.599 RESID 335 (G): N 115.992 115.992 110.172 5.820 RESID 335 (G): C 172.059 172.059 175.220 -3.161 RESID 335 (G): CA 45.652 45.652 46.535 -0.883 RESID 335 (G): H 8.596 8.596 8.768 -0.172 RESID 336 (G): N 111.360 111.360 107.844 3.516 RESID 336 (G): C 174.101 174.101 174.169 -0.068 RESID 336 (G): CA 44.987 44.987 44.960 0.027 RESID 336 (G): H 9.594 9.594 7.872 1.722 RESID 337 (R): N 118.859 118.859 122.522 -3.663 RESID 337 (R): HA 4.413 4.413 4.535 -0.122 RESID 337 (R): C 177.635 177.635 175.130 2.505 RESID 337 (R): CA 55.364 55.364 55.249 0.115 RESID 337 (R): CB 31.337 31.337 30.428 0.909 RESID 337 (R): H 8.827 8.827 8.504 0.323 RESID 338 (Q): N 120.950 120.950 121.284 -0.334 RESID 338 (Q): HA 4.376 4.376 4.467 -0.091 RESID 338 (Q): C 176.420 176.420 175.002 1.418 RESID 338 (Q): CA 55.694 55.694 55.326 0.368 RESID 338 (Q): CB 28.096 28.096 30.489 -2.393 RESID 338 (Q): H 9.568 9.568 8.461 1.107 RESID 339 (D): N 117.880 117.880 122.125 -4.245 RESID 339 (D): HA 4.625 4.625 4.408 0.217 RESID 339 (D): CA 55.283 55.283 54.383 0.901 RESID 339 (D): CB 41.092 41.092 39.460 1.632 RESID 339 (D): H 9.681 9.681 8.847 0.834 RESID 340 (P): HA 4.140 4.140 3.973 0.167 RESID 340 (P): C 177.463 177.463 177.854 -0.391 RESID 340 (P): CA 65.883 65.883 64.851 1.032 RESID 340 (P): CB 30.045 30.045 31.746 -1.701 RESID 341 (D): N 115.117 115.117 115.623 -0.506 RESID 341 (D): HA 4.642 4.642 4.429 0.213 RESID 341 (D): C 175.663 175.663 176.927 -1.264 RESID 341 (D): CA 54.735 54.735 55.442 -0.707 RESID 341 (D): CB 39.135 39.135 39.706 -0.571 RESID 341 (D): H 9.176 9.176 8.627 0.549 RESID 342 (K): N 117.582 117.582 117.319 0.263 RESID 342 (K): HA 4.351 4.351 4.331 0.020 RESID 342 (K): CA 54.496 54.496 55.905 -1.409 RESID 342 (K): CB 33.968 33.968 32.653 1.315 RESID 342 (K): H 8.056 8.056 7.444 0.612 RESID 343 (Q): N 119.535 119.535 118.369 1.166 RESID 343 (Q): HA 4.510 4.510 3.991 0.519 RESID 343 (Q): C 175.176 175.176 175.057 0.119 RESID 343 (Q): CA 54.652 54.652 55.580 -0.928 RESID 343 (Q): CB 29.270 29.270 29.162 0.108 RESID 343 (Q): H 7.174 7.174 7.023 0.151 RESID 344 (L): N 124.836 124.836 125.585 -0.749 RESID 344 (L): HA 4.307 4.307 4.692 -0.385 RESID 344 (L): CA 53.564 53.564 54.165 -0.601 RESID 344 (L): CB 44.381 44.381 44.546 -0.165 RESID 344 (L): H 8.215 8.215 8.737 -0.522 RESID 345 (M): N 119.349 119.349 125.541 -6.192 RESID 345 (M): HA 5.433 5.433 5.300 0.133 RESID 345 (M): C 175.462 175.462 175.312 0.150 RESID 345 (M): CA 52.877 52.877 54.325 -1.448 RESID 345 (M): CB 32.312 32.312 34.950 -2.638 RESID 345 (M): H 8.086 8.086 8.412 -0.326 RESID 346 (C): N 124.792 124.792 127.617 -2.825 RESID 346 (C): HA 4.751 4.751 4.968 -0.217 RESID 346 (C): C 177.998 177.998 175.518 2.480 RESID 346 (C): CA 60.088 60.088 57.555 2.533 RESID 346 (C): CB 32.345 32.345 30.148 2.197 RESID 346 (C): H 9.088 9.088 8.827 0.261 RESID 347 (D): N 129.440 129.440 125.892 3.548 RESID 347 (D): HA 4.624 4.624 4.825 -0.201 RESID 347 (D): C 174.755 174.755 177.512 -2.757 RESID 347 (D): CA 57.932 57.932 56.514 1.418 RESID 347 (D): CB 41.115 41.115 40.809 0.306 RESID 347 (D): H 9.154 9.154 8.881 0.273 RESID 348 (E): N 124.253 124.253 117.765 6.488 RESID 348 (E): HA 4.895 4.895 4.180 0.715 RESID 348 (E): C 176.439 176.439 177.742 -1.303 RESID 348 (E): CA 58.673 58.673 58.111 0.562 RESID 348 (E): CB 30.510 30.510 29.812 0.698 RESID 348 (E): H 9.615 9.615 8.286 1.329 RESID 349 (C): N 119.153 119.153 113.667 5.486 RESID 349 (C): HA 4.778 4.778 4.643 0.135 RESID 349 (C): CA 60.216 60.216 56.734 3.482 RESID 349 (C): CB 32.008 32.008 28.843 3.165 RESID 349 (C): H 8.522 8.522 7.646 0.876 RESID 350 (D): N 115.218 115.218 121.488 -6.270 RESID 350 (D): HA 4.492 4.492 4.433 0.059 RESID 350 (D): CA 55.086 55.086 55.776 -0.690 RESID 350 (D): CB 41.386 41.386 38.427 2.959 RESID 350 (D): H 7.813 7.813 8.737 -0.924 RESID 351 (M): N 117.029 117.029 116.537 0.492 RESID 351 (M): HA 4.520 4.520 4.805 -0.285 RESID 351 (M): C 173.497 173.497 174.860 -1.363 RESID 351 (M): CA 54.706 54.706 54.488 0.218 RESID 351 (M): CB 34.605 34.605 37.212 -2.607 RESID 351 (M): H 8.162 8.162 7.579 0.583 RESID 352 (A): N 123.068 123.068 122.602 0.466 RESID 352 (A): HA 5.528 5.528 5.495 0.033 RESID 352 (A): C 177.545 177.545 176.655 0.890 RESID 352 (A): CA 49.943 49.943 51.085 -1.142 RESID 352 (A): CB 22.111 22.111 20.671 1.440 RESID 352 (A): H 8.499 8.499 8.807 -0.308 RESID 353 (F): N 116.057 116.057 118.683 -2.626 RESID 353 (F): HA 5.106 5.106 4.927 0.179 RESID 353 (F): C 176.868 176.868 176.585 0.283 RESID 353 (F): CA 56.416 56.416 57.105 -0.689 RESID 353 (F): CB 43.111 43.111 43.574 -0.463 RESID 353 (F): H 9.164 9.164 8.249 0.915 RESID 354 (H): N 124.053 124.053 121.646 2.407 RESID 354 (H): HA 4.650 4.650 4.157 0.493 RESID 354 (H): C 180.505 180.505 176.969 3.536 RESID 354 (H): CA 58.931 58.931 57.426 1.505 RESID 354 (H): CB 31.235 31.235 29.397 1.838 RESID 354 (H): H 9.388 9.388 8.927 0.461 RESID 355 (I): N 115.081 115.081 116.984 -1.903 RESID 355 (I): HA 3.928 3.928 3.620 0.308 RESID 355 (I): C 175.451 175.451 175.981 -0.530 RESID 355 (I): CA 65.726 65.726 63.985 1.741 RESID 355 (I): CB 36.292 36.292 36.862 -0.570 RESID 355 (I): H 8.568 8.568 8.059 0.509 RESID 356 (Y): N 110.787 110.787 113.066 -2.279 RESID 356 (Y): HA 4.801 4.801 4.687 0.114 RESID 356 (Y): C 177.073 177.073 175.471 1.602 RESID 356 (Y): CA 55.362 55.362 57.472 -2.111 RESID 356 (Y): CB 36.767 36.767 38.983 -2.216 RESID 356 (Y): H 6.117 6.117 7.450 -1.333 RESID 357 (C): N 121.584 121.584 117.340 4.244 RESID 357 (C): HA 4.537 4.537 3.614 0.923 RESID 357 (C): C 174.868 174.868 175.435 -0.567 RESID 357 (C): CA 62.349 62.349 59.548 2.801 RESID 357 (C): CB 31.087 31.087 25.666 5.421 RESID 357 (C): H 7.603 7.603 7.208 0.395 RESID 358 (L): N 119.134 119.134 120.913 -1.779 RESID 358 (L): HA 4.040 4.040 4.231 -0.191 RESID 358 (L): CA 55.465 55.465 55.076 0.389 RESID 358 (L): CB 44.020 44.020 42.145 1.875 RESID 358 (L): H 6.387 6.387 7.258 -0.871 RESID 359 (D): N 117.020 117.020 120.969 -3.949 RESID 359 (D): HA 4.985 4.985 4.459 0.526 RESID 359 (D): CA 50.354 50.354 55.712 -5.358 RESID 359 (D): CB 43.465 43.465 38.900 4.565 RESID 359 (D): H 8.167 8.167 8.466 -0.299 RESID 360 (P): HA 5.202 5.202 4.633 0.569 RESID 360 (P): CA 62.131 62.131 61.859 0.272 RESID 360 (P): CB 33.173 33.173 31.046 2.127 RESID 361 (P): HA 4.462 4.462 4.561 -0.099 RESID 361 (P): C 177.733 177.733 177.077 0.656 RESID 361 (P): CA 63.068 63.068 61.867 1.201 RESID 361 (P): CB 32.301 32.301 32.817 -0.516 RESID 362 (L): N 121.043 121.043 120.935 0.108 RESID 362 (L): HA 4.761 4.761 4.454 0.307 RESID 362 (L): C 177.392 177.392 177.863 -0.471 RESID 362 (L): CA 53.621 53.621 54.809 -1.188 RESID 362 (L): CB 43.759 43.759 41.962 1.797 RESID 362 (L): H 7.798 7.798 8.298 -0.500 RESID 363 (S): N 115.324 115.324 117.022 -1.698 RESID 363 (S): HA 4.377 4.377 4.331 0.046 RESID 363 (S): C 174.070 174.070 174.893 -0.823 RESID 363 (S): CA 59.341 59.341 59.915 -0.574 RESID 363 (S): CB 63.871 63.871 63.534 0.337 RESID 363 (S): H 8.899 8.899 8.707 0.192 RESID 364 (S): N 112.898 112.898 115.718 -2.820 RESID 364 (S): HA 4.451 4.451 4.626 -0.175 RESID 364 (S): C 173.066 173.066 173.186 -0.120 RESID 364 (S): CA 56.852 56.852 57.757 -0.905 RESID 364 (S): CB 65.197 65.197 64.763 0.434 RESID 364 (S): H 7.460 7.460 7.883 -0.423 RESID 365 (V): N 123.433 123.433 123.899 -0.466 RESID 365 (V): HA 3.820 3.820 4.414 -0.594 RESID 365 (V): CA 61.613 61.613 58.909 2.704 RESID 365 (V): CB 32.428 32.428 33.147 -0.719 RESID 365 (V): H 8.695 8.695 8.142 0.553 RESID 366 (P): HA 4.457 4.457 4.692 -0.235 RESID 366 (P): C 175.679 175.679 176.268 -0.589 RESID 366 (P): CA 63.224 63.224 62.915 0.309 RESID 366 (P): CB 32.526 32.526 32.652 -0.126 RESID 367 (S): N 116.079 116.079 118.404 -2.325 RESID 367 (S): HA 4.456 4.456 4.354 0.102 RESID 367 (S): C 174.796 174.796 175.879 -1.083 RESID 367 (S): CA 58.855 58.855 59.138 -0.283 RESID 367 (S): CB 64.091 64.091 63.966 0.125 RESID 367 (S): H 8.648 8.648 8.552 0.096 RESID 368 (E): N 122.642 122.642 120.523 2.119 RESID 368 (E): HA 4.275 4.275 4.224 0.051 RESID 368 (E): CA 57.631 57.631 57.453 0.178 RESID 368 (E): CB 30.124 30.124 29.794 0.330 RESID 368 (E): H 8.629 8.629 8.600 0.029 RESID 369 (D): N 120.686 120.686 119.956 0.730 RESID 369 (D): HA 4.332 4.332 4.719 -0.387 RESID 369 (D): CA 57.181 57.181 54.030 3.151 RESID 369 (D): CB 41.404 41.404 41.291 0.113 RESID 369 (D): H 8.614 8.614 8.036 0.578 RESID 370 (E): N 115.631 115.631 120.743 -5.112 RESID 370 (E): HA 4.861 4.861 4.497 0.364 RESID 370 (E): C 175.047 175.047 175.585 -0.538 RESID 370 (E): CA 54.687 54.687 55.146 -0.459 RESID 370 (E): CB 32.837 32.837 31.089 1.748 RESID 370 (E): H 7.823 7.823 8.427 -0.604 RESID 371 (W): N 124.056 124.056 124.462 -0.406 RESID 371 (W): HA 4.311 4.311 4.559 -0.248 RESID 371 (W): C 171.586 171.586 173.431 -1.845 RESID 371 (W): CA 59.845 59.845 56.229 3.616 RESID 371 (W): CB 31.317 31.317 30.510 0.807 RESID 371 (W): H 9.205 9.205 8.306 0.899 RESID 372 (Y): N 122.933 122.933 121.677 1.256 RESID 372 (Y): HA 5.217 5.217 3.973 1.244 RESID 372 (Y): C 173.821 173.821 174.722 -0.901 RESID 372 (Y): CA 54.963 54.963 55.018 -0.055 RESID 372 (Y): CB 41.593 41.593 40.265 1.328 RESID 372 (Y): H 6.907 6.907 7.636 -0.729 RESID 373 (C): N 127.647 127.647 121.293 6.354 RESID 373 (C): HA 3.530 3.530 3.672 -0.142 RESID 373 (C): CA 57.539 57.539 56.295 1.244 RESID 373 (C): CB 30.549 30.549 26.745 3.804 RESID 373 (C): H 9.310 9.310 8.327 0.983 RESID 374 (P): HA 3.987 3.987 4.061 -0.074 RESID 374 (P): C 178.008 178.008 178.758 -0.750 RESID 374 (P): CA 65.504 65.504 65.566 -0.062 RESID 374 (P): CB 32.293 32.293 31.862 0.431 RESID 375 (E): N 116.759 116.759 118.138 -1.379 RESID 375 (E): HA 4.237 4.237 4.023 0.214 RESID 375 (E): C 177.054 177.054 178.034 -0.980 RESID 375 (E): CA 58.479 58.479 59.383 -0.904 RESID 375 (E): CB 30.939 30.939 29.550 1.389 RESID 375 (E): H 8.111 8.111 8.930 -0.819 RESID 376 (C): N 122.642 122.642 116.659 5.983 RESID 376 (C): HA 4.055 4.055 4.246 -0.191 RESID 376 (C): CA 62.498 62.498 61.458 1.040 RESID 376 (C): CB 31.379 31.379 26.083 5.296 RESID 376 (C): H 8.075 8.075 8.134 -0.059 RESID 377 (R): N 117.680 117.680 120.176 -2.496 RESID 377 (R): HA 3.948 3.948 3.951 -0.003 RESID 377 (R): C 56.425 56.425 177.777 -121.352 RESID 377 (R): CB 30.678 30.678 29.921 0.757 RESID 377 (R): H 7.856 7.856 8.272 -0.416 RESID 378 (N): N 119.726 119.726 116.870 2.856 RESID 378 (N): HA 4.695 4.695 4.502 0.193 RESID 378 (N): C 173.554 173.554 175.521 -1.967 RESID 378 (N): CA 53.204 53.204 54.672 -1.468 RESID 378 (N): CB 39.516 39.516 38.368 1.148 RESID 378 (N): H 8.189 8.189 7.846 0.343 N HA C CA CB H RESID 313 (P): ----- 0.008 ----- 0.032 -0.962 ----- RESID 314 (S): 5.852 0.098 0.346 0.553 0.534 2.057 RESID 315 (C): 4.725 0.102 2.052 0.033 4.863 1.210 RESID 316 (K): 0.829 -0.257 -0.354 0.805 -0.277 0.259 RESID 317 (H): 3.725 -0.311 -0.241 0.833 1.428 0.981 RESID 318 (C): -2.719 0.289 0.903 -4.162 5.375 0.307 RESID 319 (K): 1.070 -0.184 -3.912 -1.397 -3.531 -0.190 RESID 320 (D): -1.504 -0.230 -1.364 -2.055 -2.473 0.693 RESID 321 (D): 4.771 -0.085 0.480 1.138 1.294 -0.111 RESID 322 (V): 0.344 0.170 ----- -0.370 -0.654 0.157 RESID 323 (N): 2.438 0.171 ----- -0.615 0.636 0.034 RESID 324 (R): 0.000 0.326 0.672 -1.181 1.470 0.219 RESID 325 (L): 2.183 -0.036 0.835 -0.094 -0.264 0.263 RESID 326 (C): -1.737 -0.316 -0.693 2.832 2.719 0.615 RESID 327 (R): 2.693 0.109 -2.096 -0.245 -1.311 0.236 RESID 328 (V): 2.315 0.331 -0.033 0.393 -0.101 1.422 RESID 329 (C): 0.109 0.022 1.177 2.268 6.082 0.761 RESID 330 (A): 6.612 0.042 -0.340 -0.878 -1.679 -0.670 RESID 331 (C): -2.369 -0.993 2.321 1.012 3.436 -1.791 RESID 332 (H): -0.007 0.553 -2.073 -2.405 -1.233 0.906 RESID 333 (L): 1.314 0.777 0.756 -0.023 0.617 1.021 RESID 334 (C): 3.402 0.385 1.019 1.969 3.470 0.599 RESID 335 (G): 5.820 ----- -3.161 -0.883 ----- -0.172 RESID 336 (G): 3.516 ----- -0.068 0.027 ----- 1.722 RESID 337 (R): -3.663 -0.122 2.505 0.115 0.909 0.323 RESID 338 (Q): -0.334 -0.091 1.418 0.368 -2.393 1.107 RESID 339 (D): -4.245 0.217 ----- 0.901 1.632 0.834 RESID 340 (P): ----- 0.167 -0.391 1.032 -1.701 ----- RESID 341 (D): -0.506 0.213 -1.264 -0.707 -0.571 0.549 RESID 342 (K): 0.263 0.020 ----- -1.409 1.315 0.612 RESID 343 (Q): 1.166 0.519 0.119 -0.928 0.108 0.151 RESID 344 (L): -0.749 -0.385 ----- -0.601 -0.165 -0.522 RESID 345 (M): -6.192 0.133 0.150 -1.448 -2.638 -0.326 RESID 346 (C): -2.825 -0.217 2.480 2.533 2.197 0.261 RESID 347 (D): 3.548 -0.201 -2.757 1.418 0.306 0.273 RESID 348 (E): 6.488 0.715 -1.303 0.562 0.698 1.329 RESID 349 (C): 5.486 0.135 ----- 3.482 3.165 0.876 RESID 350 (D): -6.270 0.059 ----- -0.690 2.959 -0.924 RESID 351 (M): 0.492 -0.285 -1.363 0.218 -2.607 0.583 RESID 352 (A): 0.466 0.033 0.890 -1.142 1.440 -0.308 RESID 353 (F): -2.626 0.179 0.283 -0.689 -0.463 0.915 RESID 354 (H): 2.407 0.493 3.536 1.505 1.838 0.461 RESID 355 (I): -1.903 0.308 -0.530 1.741 -0.570 0.509 RESID 356 (Y): -2.279 0.114 1.602 -2.111 -2.216 -1.333 RESID 357 (C): 4.244 0.923 -0.567 2.801 5.421 0.395 RESID 358 (L): -1.779 -0.191 ----- 0.389 1.875 -0.871 RESID 359 (D): -3.949 0.526 ----- -5.358 4.565 -0.299 RESID 360 (P): ----- 0.569 ----- 0.272 2.127 ----- RESID 361 (P): ----- -0.099 0.656 1.201 -0.516 ----- RESID 362 (L): 0.108 0.307 -0.471 -1.188 1.797 -0.500 RESID 363 (S): -1.698 0.046 -0.823 -0.574 0.337 0.192 RESID 364 (S): -2.820 -0.175 -0.120 -0.905 0.434 -0.423 RESID 365 (V): -0.466 -0.594 ----- 2.704 -0.719 0.553 RESID 366 (P): ----- -0.235 -0.589 0.309 -0.126 ----- RESID 367 (S): -2.325 0.102 -1.083 -0.283 0.125 0.096 RESID 368 (E): 2.119 0.051 ----- 0.178 0.330 0.029 RESID 369 (D): 0.730 -0.387 ----- 3.151 0.113 0.578 RESID 370 (E): -5.112 0.364 -0.538 -0.459 1.748 -0.604 RESID 371 (W): -0.406 -0.248 -1.845 3.616 0.807 0.899 RESID 372 (Y): 1.256 1.244 -0.901 -0.055 1.328 -0.729 RESID 373 (C): 6.354 -0.142 ----- 1.244 3.804 0.983 RESID 374 (P): ----- -0.074 -0.750 -0.062 0.431 ----- RESID 375 (E): -1.379 0.214 -0.980 -0.904 1.389 -0.819 RESID 376 (C): 5.983 -0.191 ----- 1.040 5.296 -0.059 RESID 377 (R): -2.496 -0.003 -121.352 ----- 0.757 -0.416 RESID 378 (N): 2.856 0.193 -1.967 -1.468 1.148 0.343 DATA CS_STAT_INFO N RMS: 3.269 ppm Count: 61 Average Difference: -0.502 +/- 3.257 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 70 Average Difference: -0.099 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 17.225 ppm Count: 50 Average Difference: 2.595 +/- 17.201 ppm DATA CS_STAT_INFO CA RMS: 1.614 ppm Count: 66 Average Difference: -0.113 +/- 1.622 ppm DATA CS_STAT_INFO CB RMS: 2.276 ppm Count: 64 Average Difference: -0.862 +/- 2.124 ppm DATA CS_STAT_INFO HN RMS: 0.766 ppm Count: 61 Average Difference: -0.239 +/- 0.734 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 111.136 -0.784 RESID 312 (G): CA 44.546 44.546 44.274 0.272 RESID 312 (G): H 7.809 7.809 7.957 -0.148 RESID 313 (P): HA 4.433 4.433 4.482 -0.049 RESID 313 (P): CA 62.527 62.527 62.543 -0.016 RESID 313 (P): CB 31.680 31.680 32.609 -0.929 RESID 314 (S): N 120.711 120.711 115.142 5.569 RESID 314 (S): HA 4.331 4.331 4.228 0.103 RESID 314 (S): C 174.789 174.789 174.256 0.533 RESID 314 (S): CA 60.627 60.627 60.030 0.597 RESID 314 (S): CB 63.925 63.925 63.274 0.651 RESID 314 (S): H 10.435 10.435 8.411 2.024 RESID 315 (C): N 125.240 125.240 121.392 3.848 RESID 315 (C): HA 4.698 4.698 4.778 -0.080 RESID 315 (C): C 176.852 176.852 174.707 2.145 RESID 315 (C): CA 58.281 58.281 57.878 0.403 RESID 315 (C): CB 32.487 32.487 28.020 4.467 RESID 315 (C): H 9.159 9.159 7.971 1.188 RESID 316 (K): N 127.250 127.250 126.581 0.669 RESID 316 (K): HA 4.005 4.005 4.459 -0.454 RESID 316 (K): C 176.341 176.341 176.625 -0.284 RESID 316 (K): CA 58.026 58.026 56.672 1.354 RESID 316 (K): CB 32.116 32.116 32.335 -0.219 RESID 316 (K): H 8.951 8.951 8.630 0.321 RESID 317 (H): N 121.622 121.622 118.614 3.008 RESID 317 (H): HA 4.367 4.367 4.532 -0.165 RESID 317 (H): C 176.348 176.348 176.908 -0.560 RESID 317 (H): CA 59.351 59.351 59.443 -0.092 RESID 317 (H): CB 31.034 31.034 29.293 1.741 RESID 317 (H): H 8.882 8.882 7.832 1.050 RESID 318 (C): N 115.222 115.222 116.697 -1.475 RESID 318 (C): HA 4.839 4.839 4.378 0.461 RESID 318 (C): C 176.909 176.909 176.097 0.812 RESID 318 (C): CA 58.040 58.040 60.049 -2.009 RESID 318 (C): CB 31.925 31.925 26.524 5.401 RESID 318 (C): H 8.081 8.081 8.190 -0.109 RESID 319 (K): N 119.827 119.827 120.011 -0.184 RESID 319 (K): HA 3.886 3.886 4.053 -0.167 RESID 319 (K): C 174.670 174.670 178.579 -3.909 RESID 319 (K): CA 57.728 57.728 59.120 -1.391 RESID 319 (K): CB 28.902 28.902 32.434 -3.532 RESID 319 (K): H 7.895 7.895 8.095 -0.200 RESID 320 (D): N 117.610 117.610 118.946 -1.336 RESID 320 (D): HA 4.206 4.206 4.468 -0.262 RESID 320 (D): C 174.861 174.861 177.124 -2.263 RESID 320 (D): CA 54.551 54.551 56.581 -2.030 RESID 320 (D): CB 38.354 38.354 41.138 -2.784 RESID 320 (D): H 8.873 8.873 7.732 1.141 RESID 321 (D): N 118.813 118.813 118.703 0.110 RESID 321 (D): HA 4.595 4.595 4.987 -0.392 RESID 321 (D): C 176.386 176.386 176.439 -0.053 RESID 321 (D): CA 53.781 53.781 53.145 0.636 RESID 321 (D): CB 40.782 40.782 40.721 0.061 RESID 321 (D): H 7.212 7.212 7.940 -0.728 RESID 322 (V): N 122.228 122.228 118.594 3.634 RESID 322 (V): HA 3.866 3.866 3.811 0.055 RESID 322 (V): CA 63.885 63.885 64.906 -1.021 RESID 322 (V): CB 31.385 31.385 31.421 -0.036 RESID 322 (V): H 8.060 8.060 8.016 0.044 RESID 323 (N): N 117.787 117.787 116.726 1.061 RESID 323 (N): HA 4.710 4.710 4.556 0.154 RESID 323 (N): CA 54.065 54.065 54.745 -0.680 RESID 323 (N): CB 38.876 38.876 38.304 0.572 RESID 323 (N): H 8.486 8.486 8.333 0.153 RESID 324 (R): N 120.106 120.106 119.618 0.488 RESID 324 (R): HA 4.632 4.632 4.502 0.130 RESID 324 (R): C 175.881 175.881 174.412 1.469 RESID 324 (R): CA 54.488 54.488 55.084 -0.596 RESID 324 (R): CB 32.709 32.709 32.437 0.272 RESID 324 (R): H 7.955 7.955 7.734 0.221 RESID 325 (L): N 123.983 123.983 121.393 2.590 RESID 325 (L): HA 4.422 4.422 4.472 -0.050 RESID 325 (L): C 177.647 177.647 177.130 0.517 RESID 325 (L): CA 54.910 54.910 54.158 0.752 RESID 325 (L): CB 42.720 42.720 42.960 -0.240 RESID 325 (L): H 8.423 8.423 8.263 0.160 RESID 326 (C): N 123.693 123.693 121.760 1.933 RESID 326 (C): HA 4.474 4.474 4.745 -0.271 RESID 326 (C): C 174.472 174.472 176.325 -1.853 RESID 326 (C): CA 60.503 60.503 57.040 3.463 RESID 326 (C): CB 32.551 32.551 27.827 4.724 RESID 326 (C): H 9.277 9.277 9.019 0.258 RESID 327 (R): N 126.881 126.881 123.849 3.032 RESID 327 (R): HA 4.579 4.579 4.015 0.564 RESID 327 (R): C 175.128 175.128 177.858 -2.730 RESID 327 (R): CA 56.522 56.522 59.155 -2.633 RESID 327 (R): CB 29.116 29.116 29.945 -0.829 RESID 327 (R): H 8.880 8.880 8.849 0.031 RESID 328 (V): N 123.112 123.112 116.922 6.190 RESID 328 (V): HA 4.139 4.139 3.698 0.441 RESID 328 (V): C 176.618 176.618 176.705 -0.087 RESID 328 (V): CA 65.790 65.790 64.584 1.206 RESID 328 (V): CB 32.296 32.296 31.855 0.441 RESID 328 (V): H 9.058 9.058 8.023 1.035 RESID 329 (C): N 117.822 117.822 117.150 0.672 RESID 329 (C): HA 4.975 4.975 4.721 0.254 RESID 329 (C): C 174.466 174.466 173.450 1.016 RESID 329 (C): CA 58.446 58.446 56.343 2.103 RESID 329 (C): CB 31.850 31.850 25.569 6.281 RESID 329 (C): H 8.372 8.372 7.759 0.613 RESID 330 (A): N 130.671 130.671 124.863 5.808 RESID 330 (A): HA 4.575 4.575 4.500 0.075 RESID 330 (A): C 175.000 175.000 175.180 -0.180 RESID 330 (A): CA 50.393 50.393 51.056 -0.662 RESID 330 (A): CB 19.244 19.244 21.299 -2.055 RESID 330 (A): H 7.030 7.030 7.536 -0.506 RESID 331 (C): N 118.585 118.585 121.324 -2.739 RESID 331 (C): HA 3.587 3.587 4.573 -0.986 RESID 331 (C): C 177.953 177.953 175.842 2.111 RESID 331 (C): CA 60.241 60.241 59.301 0.940 RESID 331 (C): CB 30.524 30.524 27.923 2.601 RESID 331 (C): H 7.081 7.081 8.781 -1.700 RESID 332 (H): N 127.546 127.546 125.832 1.714 RESID 332 (H): HA 4.752 4.752 4.242 0.510 RESID 332 (H): C 174.236 174.236 176.197 -1.961 RESID 332 (H): CA 56.287 56.287 58.699 -2.412 RESID 332 (H): CB 28.769 28.769 29.692 -0.923 RESID 332 (H): H 9.757 9.757 8.801 0.956 RESID 333 (L): N 118.061 118.061 116.690 1.371 RESID 333 (L): HA 4.580 4.580 3.904 0.676 RESID 333 (L): C 177.564 177.564 176.859 0.705 RESID 333 (L): CA 56.046 56.046 55.860 0.186 RESID 333 (L): CB 42.986 42.986 42.576 0.410 RESID 333 (L): H 8.773 8.773 7.644 1.129 RESID 334 (C): N 118.393 118.393 115.692 2.701 RESID 334 (C): HA 5.084 5.084 4.747 0.337 RESID 334 (C): C 176.736 176.736 175.481 1.255 RESID 334 (C): CA 58.973 58.973 57.400 1.573 RESID 334 (C): CB 32.481 32.481 29.160 3.321 RESID 334 (C): H 8.310 8.310 7.950 0.360 RESID 335 (G): N 115.992 115.992 111.086 4.906 RESID 335 (G): C 172.059 172.059 175.351 -3.292 RESID 335 (G): CA 45.652 45.652 45.760 -0.108 RESID 335 (G): H 8.596 8.596 8.793 -0.197 RESID 336 (G): N 111.360 111.360 107.956 3.404 RESID 336 (G): C 174.101 174.101 175.060 -0.959 RESID 336 (G): CA 44.987 44.987 45.199 -0.212 RESID 336 (G): H 9.594 9.594 7.409 2.185 RESID 337 (R): N 118.859 118.859 116.553 2.306 RESID 337 (R): HA 4.413 4.413 3.937 0.476 RESID 337 (R): C 177.635 177.635 176.305 1.330 RESID 337 (R): CA 55.364 55.364 56.524 -1.160 RESID 337 (R): CB 31.337 31.337 27.624 3.713 RESID 337 (R): H 8.827 8.827 7.935 0.892 RESID 338 (Q): N 120.950 120.950 117.316 3.634 RESID 338 (Q): HA 4.376 4.376 4.144 0.232 RESID 338 (Q): C 176.420 176.420 176.061 0.359 RESID 338 (Q): CA 55.694 55.694 58.066 -2.372 RESID 338 (Q): CB 28.096 28.096 29.260 -1.164 RESID 338 (Q): H 9.568 9.568 8.464 1.104 RESID 339 (D): N 117.880 117.880 115.119 2.761 RESID 339 (D): HA 4.625 4.625 4.951 -0.326 RESID 339 (D): CA 55.283 55.283 53.146 2.137 RESID 339 (D): CB 41.092 41.092 41.562 -0.471 RESID 339 (D): H 9.681 9.681 8.260 1.421 RESID 340 (P): HA 4.140 4.140 3.817 0.323 RESID 340 (P): C 177.463 177.463 177.794 -0.331 RESID 340 (P): CA 65.883 65.883 64.817 1.066 RESID 340 (P): CB 30.045 30.045 31.766 -1.721 RESID 341 (D): N 115.117 115.117 116.287 -1.170 RESID 341 (D): HA 4.642 4.642 4.377 0.265 RESID 341 (D): C 175.663 175.663 176.932 -1.269 RESID 341 (D): CA 54.735 54.735 56.036 -1.301 RESID 341 (D): CB 39.135 39.135 39.718 -0.583 RESID 341 (D): H 9.176 9.176 8.768 0.408 RESID 342 (K): N 117.582 117.582 116.944 0.638 RESID 342 (K): HA 4.351 4.351 4.424 -0.073 RESID 342 (K): CA 54.496 54.496 55.395 -0.899 RESID 342 (K): CB 33.968 33.968 32.973 0.995 RESID 342 (K): H 8.056 8.056 7.546 0.510 RESID 343 (Q): N 119.535 119.535 120.197 -0.662 RESID 343 (Q): HA 4.510 4.510 3.967 0.543 RESID 343 (Q): C 175.176 175.176 174.901 0.275 RESID 343 (Q): CA 54.652 54.652 55.152 -0.500 RESID 343 (Q): CB 29.270 29.270 28.998 0.272 RESID 343 (Q): H 7.174 7.174 7.136 0.038 RESID 344 (L): N 124.836 124.836 126.965 -2.129 RESID 344 (L): HA 4.307 4.307 4.648 -0.341 RESID 344 (L): CA 53.564 53.564 53.888 -0.324 RESID 344 (L): CB 44.381 44.381 43.781 0.601 RESID 344 (L): H 8.215 8.215 8.632 -0.417 RESID 345 (M): N 119.349 119.349 119.588 -0.239 RESID 345 (M): HA 5.433 5.433 5.365 0.068 RESID 345 (M): C 175.462 175.462 175.746 -0.284 RESID 345 (M): CA 52.877 52.877 53.940 -1.062 RESID 345 (M): CB 32.312 32.312 35.398 -3.086 RESID 345 (M): H 8.086 8.086 8.203 -0.117 RESID 346 (C): N 124.792 124.792 124.927 -0.135 RESID 346 (C): HA 4.751 4.751 4.749 0.002 RESID 346 (C): C 177.998 177.998 175.805 2.193 RESID 346 (C): CA 60.088 60.088 58.231 1.857 RESID 346 (C): CB 32.345 32.345 29.104 3.241 RESID 346 (C): H 9.088 9.088 9.009 0.079 RESID 347 (D): N 129.440 129.440 127.686 1.754 RESID 347 (D): HA 4.624 4.624 4.630 -0.006 RESID 347 (D): C 174.755 174.755 177.591 -2.836 RESID 347 (D): CA 57.932 57.932 56.776 1.156 RESID 347 (D): CB 41.115 41.115 40.856 0.259 RESID 347 (D): H 9.154 9.154 8.670 0.484 RESID 348 (E): N 124.253 124.253 118.641 5.612 RESID 348 (E): HA 4.895 4.895 4.265 0.630 RESID 348 (E): C 176.439 176.439 177.495 -1.056 RESID 348 (E): CA 58.673 58.673 58.435 0.238 RESID 348 (E): CB 30.510 30.510 29.941 0.569 RESID 348 (E): H 9.615 9.615 8.825 0.790 RESID 349 (C): N 119.153 119.153 117.308 1.845 RESID 349 (C): HA 4.778 4.778 4.659 0.119 RESID 349 (C): CA 60.216 60.216 58.786 1.430 RESID 349 (C): CB 32.008 32.008 28.332 3.676 RESID 349 (C): H 8.522 8.522 7.714 0.808 RESID 350 (D): N 115.218 115.218 118.518 -3.300 RESID 350 (D): HA 4.492 4.492 4.393 0.099 RESID 350 (D): CA 55.086 55.086 55.640 -0.554 RESID 350 (D): CB 41.386 41.386 38.537 2.849 RESID 350 (D): H 7.813 7.813 8.704 -0.891 RESID 351 (M): N 117.029 117.029 116.558 0.471 RESID 351 (M): HA 4.520 4.520 4.801 -0.281 RESID 351 (M): C 173.497 173.497 174.447 -0.950 RESID 351 (M): CA 54.706 54.706 52.831 1.875 RESID 351 (M): CB 34.605 34.605 36.295 -1.690 RESID 351 (M): H 8.162 8.162 7.499 0.663 RESID 352 (A): N 123.068 123.068 122.405 0.663 RESID 352 (A): HA 5.528 5.528 5.452 0.076 RESID 352 (A): C 177.545 177.545 176.465 1.080 RESID 352 (A): CA 49.943 49.943 50.973 -1.030 RESID 352 (A): CB 22.111 22.111 20.813 1.298 RESID 352 (A): H 8.499 8.499 8.495 0.004 RESID 353 (F): N 116.057 116.057 119.265 -3.208 RESID 353 (F): HA 5.106 5.106 4.934 0.172 RESID 353 (F): C 176.868 176.868 176.521 0.347 RESID 353 (F): CA 56.416 56.416 57.377 -0.961 RESID 353 (F): CB 43.111 43.111 43.731 -0.620 RESID 353 (F): H 9.164 9.164 8.274 0.890 RESID 354 (H): N 124.053 124.053 121.680 2.373 RESID 354 (H): HA 4.650 4.650 4.290 0.360 RESID 354 (H): C 180.505 180.505 176.923 3.582 RESID 354 (H): CA 58.931 58.931 57.115 1.816 RESID 354 (H): CB 31.235 31.235 29.544 1.691 RESID 354 (H): H 9.388 9.388 9.060 0.327 RESID 355 (I): N 115.081 115.081 117.872 -2.791 RESID 355 (I): HA 3.928 3.928 3.602 0.326 RESID 355 (I): C 175.451 175.451 175.855 -0.404 RESID 355 (I): CA 65.726 65.726 63.922 1.804 RESID 355 (I): CB 36.292 36.292 36.881 -0.589 RESID 355 (I): H 8.568 8.568 8.079 0.489 RESID 356 (Y): N 110.787 110.787 113.283 -2.496 RESID 356 (Y): HA 4.801 4.801 4.638 0.163 RESID 356 (Y): C 177.073 177.073 175.502 1.571 RESID 356 (Y): CA 55.362 55.362 57.581 -2.219 RESID 356 (Y): CB 36.767 36.767 38.773 -2.006 RESID 356 (Y): H 6.117 6.117 7.477 -1.360 RESID 357 (C): N 121.584 121.584 117.361 4.223 RESID 357 (C): HA 4.537 4.537 3.651 0.886 RESID 357 (C): C 174.868 174.868 175.468 -0.600 RESID 357 (C): CA 62.349 62.349 59.504 2.845 RESID 357 (C): CB 31.087 31.087 25.746 5.341 RESID 357 (C): H 7.603 7.603 7.231 0.372 RESID 358 (L): N 119.134 119.134 120.980 -1.846 RESID 358 (L): HA 4.040 4.040 4.231 -0.191 RESID 358 (L): CA 55.465 55.465 55.124 0.341 RESID 358 (L): CB 44.020 44.020 42.056 1.964 RESID 358 (L): H 6.387 6.387 7.331 -0.944 RESID 359 (D): N 117.020 117.020 121.790 -4.770 RESID 359 (D): HA 4.985 4.985 4.468 0.517 RESID 359 (D): CA 50.354 50.354 57.055 -6.701 RESID 359 (D): CB 43.465 43.465 39.797 3.668 RESID 359 (D): H 8.167 8.167 8.549 -0.382 RESID 360 (P): HA 5.202 5.202 4.518 0.684 RESID 360 (P): CA 62.131 62.131 61.502 0.629 RESID 360 (P): CB 33.173 33.173 31.376 1.797 RESID 361 (P): HA 4.462 4.462 4.556 -0.094 RESID 361 (P): C 177.733 177.733 177.044 0.689 RESID 361 (P): CA 63.068 63.068 61.910 1.158 RESID 361 (P): CB 32.301 32.301 32.819 -0.518 RESID 362 (L): N 121.043 121.043 120.924 0.119 RESID 362 (L): HA 4.761 4.761 4.430 0.331 RESID 362 (L): C 177.392 177.392 178.146 -0.754 RESID 362 (L): CA 53.621 53.621 54.716 -1.095 RESID 362 (L): CB 43.759 43.759 42.025 1.734 RESID 362 (L): H 7.798 7.798 8.293 -0.495 RESID 363 (S): N 115.324 115.324 116.882 -1.558 RESID 363 (S): HA 4.377 4.377 4.365 0.012 RESID 363 (S): C 174.070 174.070 174.399 -0.329 RESID 363 (S): CA 59.341 59.341 59.956 -0.615 RESID 363 (S): CB 63.871 63.871 63.636 0.235 RESID 363 (S): H 8.899 8.899 8.632 0.268 RESID 364 (S): N 112.898 112.898 115.114 -2.216 RESID 364 (S): HA 4.451 4.451 4.592 -0.141 RESID 364 (S): C 173.066 173.066 172.968 0.098 RESID 364 (S): CA 56.852 56.852 58.036 -1.184 RESID 364 (S): CB 65.197 65.197 64.694 0.503 RESID 364 (S): H 7.460 7.460 7.608 -0.148 RESID 365 (V): N 123.433 123.433 123.480 -0.047 RESID 365 (V): HA 3.820 3.820 4.346 -0.526 RESID 365 (V): CA 61.613 61.613 59.571 2.042 RESID 365 (V): CB 32.428 32.428 32.891 -0.462 RESID 365 (V): H 8.695 8.695 8.067 0.628 RESID 366 (P): HA 4.457 4.457 4.636 -0.179 RESID 366 (P): C 175.679 175.679 176.436 -0.757 RESID 366 (P): CA 63.224 63.224 62.768 0.456 RESID 366 (P): CB 32.526 32.526 32.617 -0.091 RESID 367 (S): N 116.079 116.079 119.578 -3.499 RESID 367 (S): HA 4.456 4.456 4.382 0.074 RESID 367 (S): C 174.796 174.796 175.905 -1.109 RESID 367 (S): CA 58.855 58.855 59.678 -0.823 RESID 367 (S): CB 64.091 64.091 63.816 0.276 RESID 367 (S): H 8.648 8.648 8.626 0.022 RESID 368 (E): N 122.642 122.642 120.304 2.338 RESID 368 (E): HA 4.275 4.275 4.203 0.072 RESID 368 (E): CA 57.631 57.631 57.461 0.170 RESID 368 (E): CB 30.124 30.124 29.873 0.251 RESID 368 (E): H 8.629 8.629 8.560 0.069 RESID 369 (D): N 120.686 120.686 119.916 0.770 RESID 369 (D): HA 4.332 4.332 4.728 -0.396 RESID 369 (D): CA 57.181 57.181 53.538 3.643 RESID 369 (D): CB 41.404 41.404 41.109 0.295 RESID 369 (D): H 8.614 8.614 7.999 0.615 RESID 370 (E): N 115.631 115.631 123.233 -7.602 RESID 370 (E): HA 4.861 4.861 4.322 0.539 RESID 370 (E): C 175.047 175.047 175.917 -0.870 RESID 370 (E): CA 54.687 54.687 55.766 -1.079 RESID 370 (E): CB 32.837 32.837 30.477 2.360 RESID 370 (E): H 7.823 7.823 8.531 -0.708 RESID 371 (W): N 124.056 124.056 124.943 -0.887 RESID 371 (W): HA 4.311 4.311 4.705 -0.394 RESID 371 (W): C 171.586 171.586 173.823 -2.237 RESID 371 (W): CA 59.845 59.845 56.466 3.379 RESID 371 (W): CB 31.317 31.317 30.379 0.938 RESID 371 (W): H 9.205 9.205 8.167 1.038 RESID 372 (Y): N 122.933 122.933 123.889 -0.956 RESID 372 (Y): HA 5.217 5.217 4.065 1.152 RESID 372 (Y): C 173.821 173.821 174.924 -1.103 RESID 372 (Y): CA 54.963 54.963 56.023 -1.060 RESID 372 (Y): CB 41.593 41.593 40.912 0.681 RESID 372 (Y): H 6.907 6.907 7.854 -0.947 RESID 373 (C): N 127.647 127.647 121.749 5.898 RESID 373 (C): HA 3.530 3.530 3.878 -0.348 RESID 373 (C): CA 57.539 57.539 55.639 1.900 RESID 373 (C): CB 30.549 30.549 26.398 4.151 RESID 373 (C): H 9.310 9.310 8.165 1.145 RESID 374 (P): HA 3.987 3.987 4.046 -0.059 RESID 374 (P): C 178.008 178.008 178.708 -0.700 RESID 374 (P): CA 65.504 65.504 65.418 0.086 RESID 374 (P): CB 32.293 32.293 31.893 0.400 RESID 375 (E): N 116.759 116.759 118.198 -1.439 RESID 375 (E): HA 4.237 4.237 4.151 0.086 RESID 375 (E): C 177.054 177.054 178.064 -1.010 RESID 375 (E): CA 58.479 58.479 59.206 -0.727 RESID 375 (E): CB 30.939 30.939 29.679 1.260 RESID 375 (E): H 8.111 8.111 8.821 -0.710 RESID 376 (C): N 122.642 122.642 115.537 7.105 RESID 376 (C): HA 4.055 4.055 4.381 -0.326 RESID 376 (C): CA 62.498 62.498 59.185 3.313 RESID 376 (C): CB 31.379 31.379 25.945 5.434 RESID 376 (C): H 8.075 8.075 7.622 0.453 RESID 377 (R): N 117.680 117.680 120.903 -3.223 RESID 377 (R): HA 3.948 3.948 4.079 -0.131 RESID 377 (R): C 56.425 56.425 177.577 -121.152 RESID 377 (R): CB 30.678 30.678 29.444 1.234 RESID 377 (R): H 7.856 7.856 7.887 -0.031 RESID 378 (N): N 119.726 119.726 117.107 2.619 RESID 378 (N): HA 4.695 4.695 4.492 0.203 RESID 378 (N): C 173.554 173.554 175.631 -2.077 RESID 378 (N): CA 53.204 53.204 54.580 -1.376 RESID 378 (N): CB 39.516 39.516 37.894 1.622 RESID 378 (N): H 8.189 8.189 7.774 0.415 N HA C CA CB H RESID 313 (P): ----- -0.049 ----- -0.016 -0.929 ----- RESID 314 (S): 5.569 0.103 0.533 0.597 0.651 2.024 RESID 315 (C): 3.848 -0.080 2.145 0.403 4.467 1.188 RESID 316 (K): 0.669 -0.454 -0.284 1.354 -0.219 0.321 RESID 317 (H): 3.008 -0.165 -0.560 -0.092 1.741 1.050 RESID 318 (C): -1.475 0.461 0.812 -2.009 5.401 -0.109 RESID 319 (K): -0.184 -0.167 -3.909 -1.391 -3.532 -0.200 RESID 320 (D): -1.336 -0.262 -2.263 -2.030 -2.784 1.141 RESID 321 (D): 0.110 -0.392 -0.053 0.636 0.061 -0.728 RESID 322 (V): 3.634 0.055 ----- -1.021 -0.036 0.044 RESID 323 (N): 1.061 0.154 ----- -0.680 0.572 0.153 RESID 324 (R): 0.488 0.130 1.469 -0.596 0.272 0.221 RESID 325 (L): 2.590 -0.050 0.517 0.752 -0.240 0.160 RESID 326 (C): 1.933 -0.271 -1.853 3.463 4.724 0.258 RESID 327 (R): 3.032 0.564 -2.730 -2.633 -0.829 0.031 RESID 328 (V): 6.190 0.441 -0.087 1.206 0.441 1.035 RESID 329 (C): 0.672 0.254 1.016 2.103 6.281 0.613 RESID 330 (A): 5.808 0.075 -0.180 -0.662 -2.055 -0.506 RESID 331 (C): -2.739 -0.986 2.111 0.940 2.601 -1.700 RESID 332 (H): 1.714 0.510 -1.961 -2.412 -0.923 0.956 RESID 333 (L): 1.371 0.676 0.705 0.186 0.410 1.129 RESID 334 (C): 2.701 0.337 1.255 1.573 3.321 0.360 RESID 335 (G): 4.906 ----- -3.292 -0.108 ----- -0.197 RESID 336 (G): 3.404 ----- -0.959 -0.212 ----- 2.185 RESID 337 (R): 2.306 0.476 1.330 -1.160 3.713 0.892 RESID 338 (Q): 3.634 0.232 0.359 -2.372 -1.164 1.104 RESID 339 (D): 2.761 -0.326 ----- 2.137 -0.471 1.421 RESID 340 (P): ----- 0.323 -0.331 1.066 -1.721 ----- RESID 341 (D): -1.170 0.265 -1.269 -1.301 -0.583 0.408 RESID 342 (K): 0.638 -0.073 ----- -0.899 0.995 0.510 RESID 343 (Q): -0.662 0.543 0.275 -0.500 0.272 0.038 RESID 344 (L): -2.129 -0.341 ----- -0.324 0.601 -0.417 RESID 345 (M): -0.239 0.068 -0.284 -1.062 -3.086 -0.117 RESID 346 (C): -0.135 0.002 2.193 1.857 3.241 0.079 RESID 347 (D): 1.754 -0.006 -2.836 1.156 0.259 0.484 RESID 348 (E): 5.612 0.630 -1.056 0.238 0.569 0.790 RESID 349 (C): 1.845 0.119 ----- 1.430 3.676 0.808 RESID 350 (D): -3.300 0.099 ----- -0.554 2.849 -0.891 RESID 351 (M): 0.471 -0.281 -0.950 1.875 -1.690 0.663 RESID 352 (A): 0.663 0.076 1.080 -1.030 1.298 0.004 RESID 353 (F): -3.208 0.172 0.347 -0.961 -0.620 0.890 RESID 354 (H): 2.373 0.360 3.582 1.816 1.691 0.327 RESID 355 (I): -2.791 0.326 -0.404 1.804 -0.589 0.489 RESID 356 (Y): -2.496 0.163 1.571 -2.219 -2.006 -1.360 RESID 357 (C): 4.223 0.886 -0.600 2.845 5.341 0.372 RESID 358 (L): -1.846 -0.191 ----- 0.341 1.964 -0.944 RESID 359 (D): -4.770 0.517 ----- -6.701 3.668 -0.382 RESID 360 (P): ----- 0.684 ----- 0.629 1.797 ----- RESID 361 (P): ----- -0.094 0.689 1.158 -0.518 ----- RESID 362 (L): 0.119 0.331 -0.754 -1.095 1.734 -0.495 RESID 363 (S): -1.558 0.012 -0.329 -0.615 0.235 0.268 RESID 364 (S): -2.216 -0.141 0.098 -1.184 0.503 -0.148 RESID 365 (V): -0.047 -0.526 ----- 2.042 -0.462 0.628 RESID 366 (P): ----- -0.179 -0.757 0.456 -0.091 ----- RESID 367 (S): -3.499 0.074 -1.109 -0.823 0.276 0.022 RESID 368 (E): 2.338 0.072 ----- 0.170 0.251 0.069 RESID 369 (D): 0.770 -0.396 ----- 3.643 0.295 0.615 RESID 370 (E): -7.602 0.539 -0.870 -1.079 2.360 -0.708 RESID 371 (W): -0.887 -0.394 -2.237 3.379 0.938 1.038 RESID 372 (Y): -0.956 1.152 -1.103 -1.060 0.681 -0.947 RESID 373 (C): 5.898 -0.348 ----- 1.900 4.151 1.145 RESID 374 (P): ----- -0.059 -0.700 0.086 0.400 ----- RESID 375 (E): -1.439 0.086 -1.010 -0.727 1.260 -0.710 RESID 376 (C): 7.105 -0.326 ----- 3.313 5.434 0.453 RESID 377 (R): -3.223 -0.131 -121.152 ----- 1.234 -0.031 RESID 378 (N): 2.619 0.203 -2.077 -1.376 1.622 0.415 DATA CS_STAT_INFO N RMS: 3.052 ppm Count: 61 Average Difference: -0.773 +/- 2.977 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 70 Average Difference: -0.086 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 17.200 ppm Count: 50 Average Difference: 2.717 +/- 17.157 ppm DATA CS_STAT_INFO CA RMS: 1.730 ppm Count: 66 Average Difference: -0.090 +/- 1.741 ppm DATA CS_STAT_INFO CB RMS: 2.328 ppm Count: 64 Average Difference: -0.933 +/- 2.150 ppm DATA CS_STAT_INFO HN RMS: 0.788 ppm Count: 61 Average Difference: -0.263 +/- 0.749 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 111.550 -1.198 RESID 312 (G): CA 44.546 44.546 44.510 0.036 RESID 312 (G): H 7.809 7.809 8.383 -0.574 RESID 313 (P): HA 4.433 4.433 4.488 -0.055 RESID 313 (P): CA 62.527 62.527 62.349 0.178 RESID 313 (P): CB 31.680 31.680 32.543 -0.863 RESID 314 (S): N 120.711 120.711 115.726 4.985 RESID 314 (S): HA 4.331 4.331 4.269 0.062 RESID 314 (S): C 174.789 174.789 174.536 0.253 RESID 314 (S): CA 60.627 60.627 59.813 0.814 RESID 314 (S): CB 63.925 63.925 63.343 0.582 RESID 314 (S): H 10.435 10.435 8.408 2.027 RESID 315 (C): N 125.240 125.240 120.837 4.403 RESID 315 (C): HA 4.698 4.698 4.691 0.007 RESID 315 (C): C 176.852 176.852 174.605 2.247 RESID 315 (C): CA 58.281 58.281 57.709 0.572 RESID 315 (C): CB 32.487 32.487 27.857 4.630 RESID 315 (C): H 9.159 9.159 7.948 1.211 RESID 316 (K): N 127.250 127.250 125.677 1.573 RESID 316 (K): HA 4.005 4.005 4.375 -0.370 RESID 316 (K): C 176.341 176.341 177.223 -0.882 RESID 316 (K): CA 58.026 58.026 57.819 0.207 RESID 316 (K): CB 32.116 32.116 32.726 -0.610 RESID 316 (K): H 8.951 8.951 8.643 0.308 RESID 317 (H): N 121.622 121.622 117.981 3.641 RESID 317 (H): HA 4.367 4.367 4.534 -0.167 RESID 317 (H): C 176.348 176.348 177.326 -0.978 RESID 317 (H): CA 59.351 59.351 58.709 0.642 RESID 317 (H): CB 31.034 31.034 29.539 1.495 RESID 317 (H): H 8.882 8.882 8.130 0.752 RESID 318 (C): N 115.222 115.222 117.062 -1.840 RESID 318 (C): HA 4.839 4.839 4.293 0.546 RESID 318 (C): C 176.909 176.909 175.896 1.013 RESID 318 (C): CA 58.040 58.040 61.398 -3.358 RESID 318 (C): CB 31.925 31.925 26.154 5.771 RESID 318 (C): H 8.081 8.081 8.036 0.045 RESID 319 (K): N 119.827 119.827 118.330 1.497 RESID 319 (K): HA 3.886 3.886 4.037 -0.151 RESID 319 (K): C 174.670 174.670 178.591 -3.921 RESID 319 (K): CA 57.728 57.728 58.839 -1.111 RESID 319 (K): CB 28.902 28.902 32.063 -3.161 RESID 319 (K): H 7.895 7.895 7.523 0.372 RESID 320 (D): N 117.610 117.610 119.696 -2.086 RESID 320 (D): HA 4.206 4.206 4.473 -0.267 RESID 320 (D): C 174.861 174.861 176.082 -1.221 RESID 320 (D): CA 54.551 54.551 56.487 -1.936 RESID 320 (D): CB 38.354 38.354 41.196 -2.842 RESID 320 (D): H 8.873 8.873 7.879 0.994 RESID 321 (D): N 118.813 118.813 117.116 1.697 RESID 321 (D): HA 4.595 4.595 4.840 -0.245 RESID 321 (D): C 176.386 176.386 176.003 0.383 RESID 321 (D): CA 53.781 53.781 53.462 0.320 RESID 321 (D): CB 40.782 40.782 40.083 0.699 RESID 321 (D): H 7.212 7.212 7.514 -0.302 RESID 322 (V): N 122.228 122.228 121.511 0.717 RESID 322 (V): HA 3.866 3.866 3.614 0.253 RESID 322 (V): CA 63.885 63.885 65.727 -1.842 RESID 322 (V): CB 31.385 31.385 32.083 -0.698 RESID 322 (V): H 8.060 8.060 8.210 -0.150 RESID 323 (N): N 117.787 117.787 114.825 2.962 RESID 323 (N): HA 4.710 4.710 4.513 0.197 RESID 323 (N): CA 54.065 54.065 54.137 -0.072 RESID 323 (N): CB 38.876 38.876 38.283 0.593 RESID 323 (N): H 8.486 8.486 8.217 0.269 RESID 324 (R): N 120.106 120.106 121.603 -1.497 RESID 324 (R): HA 4.632 4.632 4.272 0.360 RESID 324 (R): C 175.881 175.881 175.192 0.689 RESID 324 (R): CA 54.488 54.488 55.946 -1.458 RESID 324 (R): CB 32.709 32.709 31.340 1.369 RESID 324 (R): H 7.955 7.955 7.665 0.290 RESID 325 (L): N 123.983 123.983 123.210 0.773 RESID 325 (L): HA 4.422 4.422 4.436 -0.014 RESID 325 (L): C 177.647 177.647 176.417 1.230 RESID 325 (L): CA 54.910 54.910 55.143 -0.233 RESID 325 (L): CB 42.720 42.720 43.208 -0.487 RESID 325 (L): H 8.423 8.423 8.176 0.247 RESID 326 (C): N 123.693 123.693 124.507 -0.814 RESID 326 (C): HA 4.474 4.474 4.793 -0.319 RESID 326 (C): C 174.472 174.472 175.769 -1.297 RESID 326 (C): CA 60.503 60.503 57.130 3.373 RESID 326 (C): CB 32.551 32.551 30.526 2.026 RESID 326 (C): H 9.277 9.277 8.545 0.732 RESID 327 (R): N 126.881 126.881 124.203 2.678 RESID 327 (R): HA 4.579 4.579 4.063 0.516 RESID 327 (R): C 175.128 175.128 177.827 -2.699 RESID 327 (R): CA 56.522 56.522 58.725 -2.203 RESID 327 (R): CB 29.116 29.116 30.031 -0.915 RESID 327 (R): H 8.880 8.880 8.710 0.170 RESID 328 (V): N 123.112 123.112 117.981 5.131 RESID 328 (V): HA 4.139 4.139 3.825 0.314 RESID 328 (V): C 176.618 176.618 176.841 -0.223 RESID 328 (V): CA 65.790 65.790 65.095 0.695 RESID 328 (V): CB 32.296 32.296 31.814 0.482 RESID 328 (V): H 9.058 9.058 7.831 1.227 RESID 329 (C): N 117.822 117.822 116.794 1.028 RESID 329 (C): HA 4.975 4.975 4.761 0.214 RESID 329 (C): C 174.466 174.466 172.893 1.573 RESID 329 (C): CA 58.446 58.446 56.250 2.196 RESID 329 (C): CB 31.850 31.850 25.911 5.939 RESID 329 (C): H 8.372 8.372 7.752 0.620 RESID 330 (A): N 130.671 130.671 123.645 7.026 RESID 330 (A): HA 4.575 4.575 4.551 0.024 RESID 330 (A): C 175.000 175.000 175.328 -0.328 RESID 330 (A): CA 50.393 50.393 50.889 -0.496 RESID 330 (A): CB 19.244 19.244 21.292 -2.048 RESID 330 (A): H 7.030 7.030 7.656 -0.626 RESID 331 (C): N 118.585 118.585 119.603 -1.018 RESID 331 (C): HA 3.587 3.587 4.481 -0.894 RESID 331 (C): C 177.953 177.953 176.537 1.416 RESID 331 (C): CA 60.241 60.241 59.864 0.377 RESID 331 (C): CB 30.524 30.524 27.993 2.531 RESID 331 (C): H 7.081 7.081 8.626 -1.545 RESID 332 (H): N 127.546 127.546 126.220 1.326 RESID 332 (H): HA 4.752 4.752 4.264 0.488 RESID 332 (H): C 174.236 174.236 175.303 -1.067 RESID 332 (H): CA 56.287 56.287 58.994 -2.707 RESID 332 (H): CB 28.769 28.769 29.715 -0.946 RESID 332 (H): H 9.757 9.757 8.826 0.931 RESID 333 (L): N 118.061 118.061 116.319 1.742 RESID 333 (L): HA 4.580 4.580 4.185 0.395 RESID 333 (L): C 177.564 177.564 178.313 -0.749 RESID 333 (L): CA 56.046 56.046 55.387 0.659 RESID 333 (L): CB 42.986 42.986 42.725 0.261 RESID 333 (L): H 8.773 8.773 7.558 1.215 RESID 334 (C): N 118.393 118.393 115.693 2.700 RESID 334 (C): HA 5.084 5.084 4.370 0.714 RESID 334 (C): C 176.736 176.736 176.253 0.483 RESID 334 (C): CA 58.973 58.973 60.083 -1.110 RESID 334 (C): CB 32.481 32.481 27.459 5.022 RESID 334 (C): H 8.310 8.310 8.364 -0.054 RESID 335 (G): N 115.992 115.992 109.924 6.068 RESID 335 (G): C 172.059 172.059 174.786 -2.727 RESID 335 (G): CA 45.652 45.652 44.932 0.720 RESID 335 (G): H 8.596 8.596 8.662 -0.066 RESID 336 (G): N 111.360 111.360 107.512 3.848 RESID 336 (G): C 174.101 174.101 173.018 1.083 RESID 336 (G): CA 44.987 44.987 44.130 0.857 RESID 336 (G): H 9.594 9.594 7.912 1.682 RESID 337 (R): N 118.859 118.859 119.390 -0.531 RESID 337 (R): HA 4.413 4.413 4.650 -0.237 RESID 337 (R): C 177.635 177.635 175.046 2.589 RESID 337 (R): CA 55.364 55.364 55.608 -0.244 RESID 337 (R): CB 31.337 31.337 30.775 0.562 RESID 337 (R): H 8.827 8.827 8.431 0.396 RESID 338 (Q): N 120.950 120.950 122.419 -1.469 RESID 338 (Q): HA 4.376 4.376 4.461 -0.085 RESID 338 (Q): C 176.420 176.420 175.290 1.130 RESID 338 (Q): CA 55.694 55.694 55.310 0.384 RESID 338 (Q): CB 28.096 28.096 30.262 -2.167 RESID 338 (Q): H 9.568 9.568 8.711 0.857 RESID 339 (D): N 117.880 117.880 124.056 -6.176 RESID 339 (D): HA 4.625 4.625 4.391 0.234 RESID 339 (D): CA 55.283 55.283 54.673 0.610 RESID 339 (D): CB 41.092 41.092 40.177 0.915 RESID 339 (D): H 9.681 9.681 8.879 0.802 RESID 340 (P): HA 4.140 4.140 3.946 0.194 RESID 340 (P): C 177.463 177.463 177.753 -0.290 RESID 340 (P): CA 65.883 65.883 64.695 1.188 RESID 340 (P): CB 30.045 30.045 31.662 -1.617 RESID 341 (D): N 115.117 115.117 116.042 -0.925 RESID 341 (D): HA 4.642 4.642 4.399 0.243 RESID 341 (D): C 175.663 175.663 176.958 -1.295 RESID 341 (D): CA 54.735 54.735 55.668 -0.933 RESID 341 (D): CB 39.135 39.135 39.729 -0.594 RESID 341 (D): H 9.176 9.176 8.640 0.536 RESID 342 (K): N 117.582 117.582 116.512 1.070 RESID 342 (K): HA 4.351 4.351 4.303 0.048 RESID 342 (K): CA 54.496 54.496 55.641 -1.145 RESID 342 (K): CB 33.968 33.968 32.669 1.299 RESID 342 (K): H 8.056 8.056 7.599 0.457 RESID 343 (Q): N 119.535 119.535 120.235 -0.700 RESID 343 (Q): HA 4.510 4.510 3.782 0.728 RESID 343 (Q): C 175.176 175.176 174.966 0.210 RESID 343 (Q): CA 54.652 54.652 55.065 -0.412 RESID 343 (Q): CB 29.270 29.270 28.765 0.505 RESID 343 (Q): H 7.174 7.174 7.176 -0.002 RESID 344 (L): N 124.836 124.836 127.425 -2.589 RESID 344 (L): HA 4.307 4.307 4.599 -0.292 RESID 344 (L): CA 53.564 53.564 53.972 -0.408 RESID 344 (L): CB 44.381 44.381 43.245 1.136 RESID 344 (L): H 8.215 8.215 8.638 -0.423 RESID 345 (M): N 119.349 119.349 120.488 -1.139 RESID 345 (M): HA 5.433 5.433 5.380 0.053 RESID 345 (M): C 175.462 175.462 175.222 0.240 RESID 345 (M): CA 52.877 52.877 54.015 -1.138 RESID 345 (M): CB 32.312 32.312 35.989 -3.677 RESID 345 (M): H 8.086 8.086 8.335 -0.249 RESID 346 (C): N 124.792 124.792 124.301 0.491 RESID 346 (C): HA 4.751 4.751 4.935 -0.184 RESID 346 (C): C 177.998 177.998 175.514 2.484 RESID 346 (C): CA 60.088 60.088 57.526 2.562 RESID 346 (C): CB 32.345 32.345 29.571 2.774 RESID 346 (C): H 9.088 9.088 8.705 0.383 RESID 347 (D): N 129.440 129.440 127.166 2.274 RESID 347 (D): HA 4.624 4.624 4.695 -0.071 RESID 347 (D): C 174.755 174.755 177.438 -2.683 RESID 347 (D): CA 57.932 57.932 56.468 1.464 RESID 347 (D): CB 41.115 41.115 40.827 0.288 RESID 347 (D): H 9.154 9.154 8.712 0.442 RESID 348 (E): N 124.253 124.253 117.806 6.447 RESID 348 (E): HA 4.895 4.895 4.261 0.634 RESID 348 (E): C 176.439 176.439 177.500 -1.061 RESID 348 (E): CA 58.673 58.673 58.238 0.435 RESID 348 (E): CB 30.510 30.510 29.831 0.679 RESID 348 (E): H 9.615 9.615 8.721 0.894 RESID 349 (C): N 119.153 119.153 116.824 2.329 RESID 349 (C): HA 4.778 4.778 4.585 0.193 RESID 349 (C): CA 60.216 60.216 58.292 1.924 RESID 349 (C): CB 32.008 32.008 28.510 3.498 RESID 349 (C): H 8.522 8.522 7.698 0.824 RESID 350 (D): N 115.218 115.218 119.708 -4.490 RESID 350 (D): HA 4.492 4.492 4.382 0.110 RESID 350 (D): CA 55.086 55.086 55.518 -0.432 RESID 350 (D): CB 41.386 41.386 38.355 3.030 RESID 350 (D): H 7.813 7.813 8.705 -0.892 RESID 351 (M): N 117.029 117.029 115.938 1.091 RESID 351 (M): HA 4.520 4.520 4.719 -0.199 RESID 351 (M): C 173.497 173.497 174.588 -1.091 RESID 351 (M): CA 54.706 54.706 54.415 0.291 RESID 351 (M): CB 34.605 34.605 36.956 -2.350 RESID 351 (M): H 8.162 8.162 7.402 0.760 RESID 352 (A): N 123.068 123.068 121.891 1.177 RESID 352 (A): HA 5.528 5.528 5.628 -0.100 RESID 352 (A): C 177.545 177.545 176.469 1.076 RESID 352 (A): CA 49.943 49.943 50.463 -0.520 RESID 352 (A): CB 22.111 22.111 21.190 0.921 RESID 352 (A): H 8.499 8.499 8.603 -0.104 RESID 353 (F): N 116.057 116.057 118.207 -2.150 RESID 353 (F): HA 5.106 5.106 4.931 0.175 RESID 353 (F): C 176.868 176.868 176.707 0.161 RESID 353 (F): CA 56.416 56.416 57.383 -0.967 RESID 353 (F): CB 43.111 43.111 43.456 -0.346 RESID 353 (F): H 9.164 9.164 8.293 0.871 RESID 354 (H): N 124.053 124.053 122.216 1.837 RESID 354 (H): HA 4.650 4.650 4.197 0.453 RESID 354 (H): C 180.505 180.505 176.854 3.651 RESID 354 (H): CA 58.931 58.931 57.371 1.560 RESID 354 (H): CB 31.235 31.235 29.694 1.541 RESID 354 (H): H 9.388 9.388 9.091 0.297 RESID 355 (I): N 115.081 115.081 116.998 -1.917 RESID 355 (I): HA 3.928 3.928 3.665 0.263 RESID 355 (I): C 175.451 175.451 175.473 -0.022 RESID 355 (I): CA 65.726 65.726 63.660 2.066 RESID 355 (I): CB 36.292 36.292 36.830 -0.538 RESID 355 (I): H 8.568 8.568 8.323 0.245 RESID 356 (Y): N 110.787 110.787 112.735 -1.948 RESID 356 (Y): HA 4.801 4.801 4.697 0.104 RESID 356 (Y): C 177.073 177.073 175.399 1.674 RESID 356 (Y): CA 55.362 55.362 57.672 -2.311 RESID 356 (Y): CB 36.767 36.767 38.541 -1.774 RESID 356 (Y): H 6.117 6.117 7.412 -1.295 RESID 357 (C): N 121.584 121.584 117.656 3.928 RESID 357 (C): HA 4.537 4.537 3.764 0.773 RESID 357 (C): C 174.868 174.868 175.453 -0.585 RESID 357 (C): CA 62.349 62.349 59.213 3.136 RESID 357 (C): CB 31.087 31.087 25.794 5.293 RESID 357 (C): H 7.603 7.603 6.445 1.158 RESID 358 (L): N 119.134 119.134 121.152 -2.018 RESID 358 (L): HA 4.040 4.040 4.257 -0.217 RESID 358 (L): CA 55.465 55.465 55.165 0.300 RESID 358 (L): CB 44.020 44.020 42.042 1.978 RESID 358 (L): H 6.387 6.387 7.390 -1.003 RESID 359 (D): N 117.020 117.020 122.036 -5.016 RESID 359 (D): HA 4.985 4.985 4.513 0.472 RESID 359 (D): CA 50.354 50.354 56.478 -6.124 RESID 359 (D): CB 43.465 43.465 39.672 3.793 RESID 359 (D): H 8.167 8.167 8.476 -0.309 RESID 360 (P): HA 5.202 5.202 4.560 0.642 RESID 360 (P): CA 62.131 62.131 62.102 0.029 RESID 360 (P): CB 33.173 33.173 31.269 1.904 RESID 361 (P): HA 4.462 4.462 4.519 -0.057 RESID 361 (P): C 177.733 177.733 177.102 0.631 RESID 361 (P): CA 63.068 63.068 62.099 0.969 RESID 361 (P): CB 32.301 32.301 32.889 -0.588 RESID 362 (L): N 121.043 121.043 121.178 -0.135 RESID 362 (L): HA 4.761 4.761 4.413 0.348 RESID 362 (L): C 177.392 177.392 177.982 -0.590 RESID 362 (L): CA 53.621 53.621 54.730 -1.109 RESID 362 (L): CB 43.759 43.759 42.228 1.531 RESID 362 (L): H 7.798 7.798 8.351 -0.553 RESID 363 (S): N 115.324 115.324 115.729 -0.405 RESID 363 (S): HA 4.377 4.377 4.349 0.028 RESID 363 (S): C 174.070 174.070 174.225 -0.155 RESID 363 (S): CA 59.341 59.341 59.966 -0.625 RESID 363 (S): CB 63.871 63.871 63.578 0.293 RESID 363 (S): H 8.899 8.899 8.477 0.422 RESID 364 (S): N 112.898 112.898 114.592 -1.694 RESID 364 (S): HA 4.451 4.451 4.616 -0.165 RESID 364 (S): C 173.066 173.066 172.516 0.550 RESID 364 (S): CA 56.852 56.852 57.559 -0.707 RESID 364 (S): CB 65.197 65.197 65.835 -0.638 RESID 364 (S): H 7.460 7.460 7.645 -0.185 RESID 365 (V): N 123.433 123.433 122.680 0.753 RESID 365 (V): HA 3.820 3.820 4.363 -0.543 RESID 365 (V): CA 61.613 61.613 59.251 2.362 RESID 365 (V): CB 32.428 32.428 33.855 -1.427 RESID 365 (V): H 8.695 8.695 8.327 0.368 RESID 366 (P): HA 4.457 4.457 4.713 -0.256 RESID 366 (P): C 175.679 175.679 175.975 -0.296 RESID 366 (P): CA 63.224 63.224 62.876 0.348 RESID 366 (P): CB 32.526 32.526 32.704 -0.178 RESID 367 (S): N 116.079 116.079 118.427 -2.348 RESID 367 (S): HA 4.456 4.456 4.448 0.008 RESID 367 (S): C 174.796 174.796 175.938 -1.142 RESID 367 (S): CA 58.855 58.855 59.599 -0.744 RESID 367 (S): CB 64.091 64.091 64.316 -0.225 RESID 367 (S): H 8.648 8.648 8.633 0.015 RESID 368 (E): N 122.642 122.642 120.683 1.959 RESID 368 (E): HA 4.275 4.275 4.218 0.057 RESID 368 (E): CA 57.631 57.631 57.422 0.209 RESID 368 (E): CB 30.124 30.124 29.992 0.132 RESID 368 (E): H 8.629 8.629 8.486 0.143 RESID 369 (D): N 120.686 120.686 120.308 0.378 RESID 369 (D): HA 4.332 4.332 4.634 -0.302 RESID 369 (D): CA 57.181 57.181 53.621 3.560 RESID 369 (D): CB 41.404 41.404 40.698 0.706 RESID 369 (D): H 8.614 8.614 8.056 0.558 RESID 370 (E): N 115.631 115.631 123.449 -7.818 RESID 370 (E): HA 4.861 4.861 4.204 0.657 RESID 370 (E): C 175.047 175.047 175.909 -0.862 RESID 370 (E): CA 54.687 54.687 56.702 -2.015 RESID 370 (E): CB 32.837 32.837 30.193 2.644 RESID 370 (E): H 7.823 7.823 8.634 -0.811 RESID 371 (W): N 124.056 124.056 125.475 -1.419 RESID 371 (W): HA 4.311 4.311 4.710 -0.399 RESID 371 (W): C 171.586 171.586 173.646 -2.060 RESID 371 (W): CA 59.845 59.845 56.461 3.384 RESID 371 (W): CB 31.317 31.317 30.269 1.048 RESID 371 (W): H 9.205 9.205 8.600 0.605 RESID 372 (Y): N 122.933 122.933 124.078 -1.145 RESID 372 (Y): HA 5.217 5.217 4.072 1.145 RESID 372 (Y): C 173.821 173.821 174.808 -0.987 RESID 372 (Y): CA 54.963 54.963 56.116 -1.153 RESID 372 (Y): CB 41.593 41.593 40.616 0.977 RESID 372 (Y): H 6.907 6.907 7.904 -0.997 RESID 373 (C): N 127.647 127.647 121.828 5.819 RESID 373 (C): HA 3.530 3.530 4.039 -0.509 RESID 373 (C): CA 57.539 57.539 55.378 2.161 RESID 373 (C): CB 30.549 30.549 27.001 3.548 RESID 373 (C): H 9.310 9.310 8.283 1.027 RESID 374 (P): HA 3.987 3.987 4.061 -0.074 RESID 374 (P): C 178.008 178.008 178.828 -0.820 RESID 374 (P): CA 65.504 65.504 65.395 0.109 RESID 374 (P): CB 32.293 32.293 31.884 0.409 RESID 375 (E): N 116.759 116.759 118.220 -1.461 RESID 375 (E): HA 4.237 4.237 4.119 0.118 RESID 375 (E): C 177.054 177.054 177.393 -0.339 RESID 375 (E): CA 58.479 58.479 59.092 -0.613 RESID 375 (E): CB 30.939 30.939 29.695 1.244 RESID 375 (E): H 8.111 8.111 8.854 -0.743 RESID 376 (C): N 122.642 122.642 114.098 8.544 RESID 376 (C): HA 4.055 4.055 4.394 -0.339 RESID 376 (C): CA 62.498 62.498 58.860 3.638 RESID 376 (C): CB 31.379 31.379 26.388 4.991 RESID 376 (C): H 8.075 8.075 7.756 0.319 RESID 377 (R): N 117.680 117.680 120.822 -3.142 RESID 377 (R): HA 3.948 3.948 4.088 -0.140 RESID 377 (R): C 56.425 56.425 176.789 -120.364 RESID 377 (R): CB 30.678 30.678 29.952 0.726 RESID 377 (R): H 7.856 7.856 7.562 0.294 RESID 378 (N): N 119.726 119.726 113.678 6.048 RESID 378 (N): HA 4.695 4.695 4.350 0.345 RESID 378 (N): C 173.554 173.554 174.554 -1.000 RESID 378 (N): CA 53.204 53.204 54.650 -1.446 RESID 378 (N): CB 39.516 39.516 37.645 1.871 RESID 378 (N): H 8.189 8.189 7.932 0.257 N HA C CA CB H RESID 313 (P): ----- -0.055 ----- 0.178 -0.863 ----- RESID 314 (S): 4.985 0.062 0.253 0.814 0.582 2.027 RESID 315 (C): 4.403 0.007 2.247 0.572 4.630 1.211 RESID 316 (K): 1.573 -0.370 -0.882 0.207 -0.610 0.308 RESID 317 (H): 3.641 -0.167 -0.978 0.642 1.495 0.752 RESID 318 (C): -1.840 0.546 1.013 -3.358 5.771 0.045 RESID 319 (K): 1.497 -0.151 -3.921 -1.111 -3.161 0.372 RESID 320 (D): -2.086 -0.267 -1.221 -1.936 -2.842 0.994 RESID 321 (D): 1.697 -0.245 0.383 0.320 0.699 -0.302 RESID 322 (V): 0.717 0.253 ----- -1.842 -0.698 -0.150 RESID 323 (N): 2.962 0.197 ----- -0.072 0.593 0.269 RESID 324 (R): -1.497 0.360 0.689 -1.458 1.369 0.290 RESID 325 (L): 0.773 -0.014 1.230 -0.233 -0.487 0.247 RESID 326 (C): -0.814 -0.319 -1.297 3.373 2.026 0.732 RESID 327 (R): 2.678 0.516 -2.699 -2.203 -0.915 0.170 RESID 328 (V): 5.131 0.314 -0.223 0.695 0.482 1.227 RESID 329 (C): 1.028 0.214 1.573 2.196 5.939 0.620 RESID 330 (A): 7.026 0.024 -0.328 -0.496 -2.048 -0.626 RESID 331 (C): -1.018 -0.894 1.416 0.377 2.531 -1.545 RESID 332 (H): 1.326 0.488 -1.067 -2.707 -0.946 0.931 RESID 333 (L): 1.742 0.395 -0.749 0.659 0.261 1.215 RESID 334 (C): 2.700 0.714 0.483 -1.110 5.022 -0.054 RESID 335 (G): 6.068 ----- -2.727 0.720 ----- -0.066 RESID 336 (G): 3.848 ----- 1.083 0.857 ----- 1.682 RESID 337 (R): -0.531 -0.237 2.589 -0.244 0.562 0.396 RESID 338 (Q): -1.469 -0.085 1.130 0.384 -2.167 0.857 RESID 339 (D): -6.176 0.234 ----- 0.610 0.915 0.802 RESID 340 (P): ----- 0.194 -0.290 1.188 -1.617 ----- RESID 341 (D): -0.925 0.243 -1.295 -0.933 -0.594 0.536 RESID 342 (K): 1.070 0.048 ----- -1.145 1.299 0.457 RESID 343 (Q): -0.700 0.728 0.210 -0.412 0.505 -0.002 RESID 344 (L): -2.589 -0.292 ----- -0.408 1.136 -0.423 RESID 345 (M): -1.139 0.053 0.240 -1.138 -3.677 -0.249 RESID 346 (C): 0.491 -0.184 2.484 2.562 2.774 0.383 RESID 347 (D): 2.274 -0.071 -2.683 1.464 0.288 0.442 RESID 348 (E): 6.447 0.634 -1.061 0.435 0.679 0.894 RESID 349 (C): 2.329 0.193 ----- 1.924 3.498 0.824 RESID 350 (D): -4.490 0.110 ----- -0.432 3.030 -0.892 RESID 351 (M): 1.091 -0.199 -1.091 0.291 -2.350 0.760 RESID 352 (A): 1.177 -0.100 1.076 -0.520 0.921 -0.104 RESID 353 (F): -2.150 0.175 0.161 -0.967 -0.346 0.871 RESID 354 (H): 1.837 0.453 3.651 1.560 1.541 0.297 RESID 355 (I): -1.917 0.263 -0.022 2.066 -0.538 0.245 RESID 356 (Y): -1.948 0.104 1.674 -2.311 -1.774 -1.295 RESID 357 (C): 3.928 0.773 -0.585 3.136 5.293 1.158 RESID 358 (L): -2.018 -0.217 ----- 0.300 1.978 -1.003 RESID 359 (D): -5.016 0.472 ----- -6.124 3.793 -0.309 RESID 360 (P): ----- 0.642 ----- 0.029 1.904 ----- RESID 361 (P): ----- -0.057 0.631 0.969 -0.588 ----- RESID 362 (L): -0.135 0.348 -0.590 -1.109 1.531 -0.553 RESID 363 (S): -0.405 0.028 -0.155 -0.625 0.293 0.422 RESID 364 (S): -1.694 -0.165 0.550 -0.707 -0.638 -0.185 RESID 365 (V): 0.753 -0.543 ----- 2.362 -1.427 0.368 RESID 366 (P): ----- -0.256 -0.296 0.348 -0.178 ----- RESID 367 (S): -2.348 0.008 -1.142 -0.744 -0.225 0.015 RESID 368 (E): 1.959 0.057 ----- 0.209 0.132 0.143 RESID 369 (D): 0.378 -0.302 ----- 3.560 0.706 0.558 RESID 370 (E): -7.818 0.657 -0.862 -2.015 2.644 -0.811 RESID 371 (W): -1.419 -0.399 -2.060 3.384 1.048 0.605 RESID 372 (Y): -1.145 1.145 -0.987 -1.153 0.977 -0.997 RESID 373 (C): 5.819 -0.509 ----- 2.161 3.548 1.027 RESID 374 (P): ----- -0.074 -0.820 0.109 0.409 ----- RESID 375 (E): -1.461 0.118 -0.339 -0.613 1.244 -0.743 RESID 376 (C): 8.544 -0.339 ----- 3.638 4.991 0.319 RESID 377 (R): -3.142 -0.140 -120.364 ----- 0.726 0.294 RESID 378 (N): 6.048 0.345 -1.000 -1.446 1.871 0.257 DATA CS_STAT_INFO N RMS: 3.277 ppm Count: 61 Average Difference: -0.637 +/- 3.241 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 70 Average Difference: -0.087 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 17.083 ppm Count: 50 Average Difference: 2.539 +/- 17.065 ppm DATA CS_STAT_INFO CA RMS: 1.715 ppm Count: 66 Average Difference: -0.072 +/- 1.727 ppm DATA CS_STAT_INFO CB RMS: 2.280 ppm Count: 64 Average Difference: -0.827 +/- 2.142 ppm DATA CS_STAT_INFO HN RMS: 0.744 ppm Count: 61 Average Difference: -0.248 +/- 0.708 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 111.389 -1.037 RESID 312 (G): CA 44.546 44.546 44.237 0.309 RESID 312 (G): H 7.809 7.809 8.307 -0.498 RESID 313 (P): HA 4.433 4.433 4.450 -0.017 RESID 313 (P): CA 62.527 62.527 62.396 0.131 RESID 313 (P): CB 31.680 31.680 32.984 -1.304 RESID 314 (S): N 120.711 120.711 115.218 5.493 RESID 314 (S): HA 4.331 4.331 4.175 0.156 RESID 314 (S): C 174.789 174.789 174.395 0.394 RESID 314 (S): CA 60.627 60.627 60.120 0.507 RESID 314 (S): CB 63.925 63.925 63.409 0.516 RESID 314 (S): H 10.435 10.435 8.497 1.938 RESID 315 (C): N 125.240 125.240 120.050 5.190 RESID 315 (C): HA 4.698 4.698 4.452 0.246 RESID 315 (C): C 176.852 176.852 174.450 2.402 RESID 315 (C): CA 58.281 58.281 57.309 0.972 RESID 315 (C): CB 32.487 32.487 27.883 4.604 RESID 315 (C): H 9.159 9.159 7.867 1.292 RESID 316 (K): N 127.250 127.250 126.303 0.947 RESID 316 (K): HA 4.005 4.005 4.393 -0.388 RESID 316 (K): C 176.341 176.341 176.674 -0.333 RESID 316 (K): CA 58.026 58.026 56.294 1.732 RESID 316 (K): CB 32.116 32.116 32.370 -0.254 RESID 316 (K): H 8.951 8.951 8.305 0.646 RESID 317 (H): N 121.622 121.622 118.609 3.013 RESID 317 (H): HA 4.367 4.367 4.517 -0.150 RESID 317 (H): C 176.348 176.348 177.031 -0.683 RESID 317 (H): CA 59.351 59.351 59.076 0.275 RESID 317 (H): CB 31.034 31.034 29.635 1.399 RESID 317 (H): H 8.882 8.882 7.116 1.766 RESID 318 (C): N 115.222 115.222 115.850 -0.628 RESID 318 (C): HA 4.839 4.839 4.345 0.494 RESID 318 (C): C 176.909 176.909 176.118 0.791 RESID 318 (C): CA 58.040 58.040 60.477 -2.438 RESID 318 (C): CB 31.925 31.925 26.315 5.610 RESID 318 (C): H 8.081 8.081 8.268 -0.187 RESID 319 (K): N 119.827 119.827 120.850 -1.023 RESID 319 (K): HA 3.886 3.886 3.963 -0.077 RESID 319 (K): C 174.670 174.670 178.754 -4.084 RESID 319 (K): CA 57.728 57.728 59.399 -1.671 RESID 319 (K): CB 28.902 28.902 32.089 -3.187 RESID 319 (K): H 7.895 7.895 7.987 -0.092 RESID 320 (D): N 117.610 117.610 118.060 -0.450 RESID 320 (D): HA 4.206 4.206 4.455 -0.249 RESID 320 (D): C 174.861 174.861 176.695 -1.834 RESID 320 (D): CA 54.551 54.551 56.389 -1.838 RESID 320 (D): CB 38.354 38.354 40.890 -2.536 RESID 320 (D): H 8.873 8.873 7.877 0.996 RESID 321 (D): N 118.813 118.813 118.165 0.648 RESID 321 (D): HA 4.595 4.595 4.858 -0.263 RESID 321 (D): C 176.386 176.386 176.390 -0.004 RESID 321 (D): CA 53.781 53.781 53.228 0.553 RESID 321 (D): CB 40.782 40.782 40.244 0.538 RESID 321 (D): H 7.212 7.212 7.547 -0.335 RESID 322 (V): N 122.228 122.228 120.372 1.856 RESID 322 (V): HA 3.866 3.866 3.704 0.162 RESID 322 (V): CA 63.885 63.885 65.410 -1.525 RESID 322 (V): CB 31.385 31.385 31.994 -0.609 RESID 322 (V): H 8.060 8.060 7.800 0.260 RESID 323 (N): N 117.787 117.787 116.132 1.655 RESID 323 (N): HA 4.710 4.710 4.535 0.175 RESID 323 (N): CA 54.065 54.065 54.561 -0.496 RESID 323 (N): CB 38.876 38.876 38.360 0.516 RESID 323 (N): H 8.486 8.486 8.537 -0.051 RESID 324 (R): N 120.106 120.106 119.612 0.494 RESID 324 (R): HA 4.632 4.632 4.458 0.174 RESID 324 (R): C 175.881 175.881 175.278 0.603 RESID 324 (R): CA 54.488 54.488 55.113 -0.625 RESID 324 (R): CB 32.709 32.709 31.577 1.132 RESID 324 (R): H 7.955 7.955 7.568 0.387 RESID 325 (L): N 123.983 123.983 122.013 1.970 RESID 325 (L): HA 4.422 4.422 4.460 -0.038 RESID 325 (L): C 177.647 177.647 176.383 1.264 RESID 325 (L): CA 54.910 54.910 54.686 0.224 RESID 325 (L): CB 42.720 42.720 43.290 -0.570 RESID 325 (L): H 8.423 8.423 8.243 0.180 RESID 326 (C): N 123.693 123.693 126.682 -2.989 RESID 326 (C): HA 4.474 4.474 4.709 -0.235 RESID 326 (C): C 174.472 174.472 175.362 -0.890 RESID 326 (C): CA 60.503 60.503 58.156 2.347 RESID 326 (C): CB 32.551 32.551 27.351 5.200 RESID 326 (C): H 9.277 9.277 8.835 0.442 RESID 327 (R): N 126.881 126.881 126.303 0.578 RESID 327 (R): HA 4.579 4.579 4.066 0.513 RESID 327 (R): C 175.128 175.128 177.983 -2.855 RESID 327 (R): CA 56.522 56.522 58.391 -1.869 RESID 327 (R): CB 29.116 29.116 30.375 -1.259 RESID 327 (R): H 8.880 8.880 8.729 0.151 RESID 328 (V): N 123.112 123.112 117.775 5.337 RESID 328 (V): HA 4.139 4.139 3.799 0.340 RESID 328 (V): C 176.618 176.618 176.401 0.217 RESID 328 (V): CA 65.790 65.790 64.859 0.931 RESID 328 (V): CB 32.296 32.296 32.233 0.063 RESID 328 (V): H 9.058 9.058 7.933 1.125 RESID 329 (C): N 117.822 117.822 118.522 -0.700 RESID 329 (C): HA 4.975 4.975 4.626 0.349 RESID 329 (C): C 174.466 174.466 172.992 1.474 RESID 329 (C): CA 58.446 58.446 57.325 1.121 RESID 329 (C): CB 31.850 31.850 24.856 6.994 RESID 329 (C): H 8.372 8.372 7.704 0.668 RESID 330 (A): N 130.671 130.671 123.189 7.482 RESID 330 (A): HA 4.575 4.575 4.519 0.056 RESID 330 (A): C 175.000 175.000 175.213 -0.213 RESID 330 (A): CA 50.393 50.393 51.057 -0.664 RESID 330 (A): CB 19.244 19.244 20.700 -1.456 RESID 330 (A): H 7.030 7.030 7.588 -0.558 RESID 331 (C): N 118.585 118.585 119.679 -1.094 RESID 331 (C): HA 3.587 3.587 4.597 -1.010 RESID 331 (C): C 177.953 177.953 176.562 1.391 RESID 331 (C): CA 60.241 60.241 59.834 0.407 RESID 331 (C): CB 30.524 30.524 27.606 2.918 RESID 331 (C): H 7.081 7.081 8.820 -1.739 RESID 332 (H): N 127.546 127.546 126.722 0.824 RESID 332 (H): HA 4.752 4.752 4.349 0.403 RESID 332 (H): C 174.236 174.236 175.735 -1.499 RESID 332 (H): CA 56.287 56.287 58.180 -1.893 RESID 332 (H): CB 28.769 28.769 29.734 -0.965 RESID 332 (H): H 9.757 9.757 9.038 0.719 RESID 333 (L): N 118.061 118.061 118.298 -0.237 RESID 333 (L): HA 4.580 4.580 4.180 0.400 RESID 333 (L): C 177.564 177.564 176.147 1.417 RESID 333 (L): CA 56.046 56.046 54.553 1.492 RESID 333 (L): CB 42.986 42.986 42.697 0.290 RESID 333 (L): H 8.773 8.773 7.671 1.102 RESID 334 (C): N 118.393 118.393 116.261 2.132 RESID 334 (C): HA 5.084 5.084 4.773 0.311 RESID 334 (C): C 176.736 176.736 176.854 -0.118 RESID 334 (C): CA 58.973 58.973 56.788 2.185 RESID 334 (C): CB 32.481 32.481 28.063 4.418 RESID 334 (C): H 8.310 8.310 7.782 0.528 RESID 335 (G): N 115.992 115.992 111.131 4.861 RESID 335 (G): C 172.059 172.059 175.085 -3.026 RESID 335 (G): CA 45.652 45.652 47.208 -1.556 RESID 335 (G): H 8.596 8.596 8.756 -0.160 RESID 336 (G): N 111.360 111.360 107.919 3.441 RESID 336 (G): C 174.101 174.101 174.417 -0.316 RESID 336 (G): CA 44.987 44.987 44.794 0.193 RESID 336 (G): H 9.594 9.594 7.717 1.877 RESID 337 (R): N 118.859 118.859 120.099 -1.240 RESID 337 (R): HA 4.413 4.413 3.921 0.492 RESID 337 (R): C 177.635 177.635 174.307 3.328 RESID 337 (R): CA 55.364 55.364 56.760 -1.396 RESID 337 (R): CB 31.337 31.337 29.192 2.145 RESID 337 (R): H 8.827 8.827 8.053 0.774 RESID 338 (Q): N 120.950 120.950 124.623 -3.673 RESID 338 (Q): HA 4.376 4.376 4.534 -0.158 RESID 338 (Q): C 176.420 176.420 175.052 1.368 RESID 338 (Q): CA 55.694 55.694 55.287 0.407 RESID 338 (Q): CB 28.096 28.096 30.841 -2.745 RESID 338 (Q): H 9.568 9.568 8.731 0.837 RESID 339 (D): N 117.880 117.880 122.892 -5.012 RESID 339 (D): HA 4.625 4.625 4.376 0.249 RESID 339 (D): CA 55.283 55.283 54.329 0.954 RESID 339 (D): CB 41.092 41.092 39.595 1.497 RESID 339 (D): H 9.681 9.681 8.932 0.749 RESID 340 (P): HA 4.140 4.140 3.919 0.221 RESID 340 (P): C 177.463 177.463 177.762 -0.299 RESID 340 (P): CA 65.883 65.883 64.782 1.101 RESID 340 (P): CB 30.045 30.045 31.647 -1.602 RESID 341 (D): N 115.117 115.117 117.830 -2.713 RESID 341 (D): HA 4.642 4.642 4.382 0.260 RESID 341 (D): C 175.663 175.663 176.929 -1.266 RESID 341 (D): CA 54.735 54.735 55.643 -0.908 RESID 341 (D): CB 39.135 39.135 39.726 -0.591 RESID 341 (D): H 9.176 9.176 8.546 0.630 RESID 342 (K): N 117.582 117.582 117.010 0.572 RESID 342 (K): HA 4.351 4.351 4.382 -0.031 RESID 342 (K): CA 54.496 54.496 55.407 -0.911 RESID 342 (K): CB 33.968 33.968 32.819 1.149 RESID 342 (K): H 8.056 8.056 7.501 0.555 RESID 343 (Q): N 119.535 119.535 120.204 -0.669 RESID 343 (Q): HA 4.510 4.510 3.844 0.666 RESID 343 (Q): C 175.176 175.176 174.852 0.324 RESID 343 (Q): CA 54.652 54.652 54.989 -0.337 RESID 343 (Q): CB 29.270 29.270 28.964 0.306 RESID 343 (Q): H 7.174 7.174 7.236 -0.062 RESID 344 (L): N 124.836 124.836 127.096 -2.260 RESID 344 (L): HA 4.307 4.307 4.453 -0.146 RESID 344 (L): CA 53.564 53.564 53.825 -0.261 RESID 344 (L): CB 44.381 44.381 42.734 1.647 RESID 344 (L): H 8.215 8.215 8.543 -0.328 RESID 345 (M): N 119.349 119.349 120.016 -0.667 RESID 345 (M): HA 5.433 5.433 5.464 -0.031 RESID 345 (M): C 175.462 175.462 175.810 -0.348 RESID 345 (M): CA 52.877 52.877 54.083 -1.206 RESID 345 (M): CB 32.312 32.312 35.890 -3.578 RESID 345 (M): H 8.086 8.086 8.278 -0.192 RESID 346 (C): N 124.792 124.792 124.742 0.050 RESID 346 (C): HA 4.751 4.751 4.771 -0.020 RESID 346 (C): C 177.998 177.998 176.099 1.899 RESID 346 (C): CA 60.088 60.088 57.852 2.236 RESID 346 (C): CB 32.345 32.345 29.408 2.937 RESID 346 (C): H 9.088 9.088 9.135 -0.047 RESID 347 (D): N 129.440 129.440 128.567 0.873 RESID 347 (D): HA 4.624 4.624 4.543 0.081 RESID 347 (D): C 174.755 174.755 177.940 -3.185 RESID 347 (D): CA 57.932 57.932 56.843 1.089 RESID 347 (D): CB 41.115 41.115 40.935 0.180 RESID 347 (D): H 9.154 9.154 8.991 0.163 RESID 348 (E): N 124.253 124.253 118.522 5.731 RESID 348 (E): HA 4.895 4.895 4.213 0.682 RESID 348 (E): C 176.439 176.439 177.650 -1.211 RESID 348 (E): CA 58.673 58.673 58.495 0.178 RESID 348 (E): CB 30.510 30.510 30.212 0.298 RESID 348 (E): H 9.615 9.615 8.749 0.866 RESID 349 (C): N 119.153 119.153 116.187 2.966 RESID 349 (C): HA 4.778 4.778 4.670 0.108 RESID 349 (C): CA 60.216 60.216 59.261 0.955 RESID 349 (C): CB 32.008 32.008 28.605 3.404 RESID 349 (C): H 8.522 8.522 7.702 0.820 RESID 350 (D): N 115.218 115.218 119.764 -4.546 RESID 350 (D): HA 4.492 4.492 4.409 0.083 RESID 350 (D): CA 55.086 55.086 55.559 -0.473 RESID 350 (D): CB 41.386 41.386 39.256 2.130 RESID 350 (D): H 7.813 7.813 8.635 -0.822 RESID 351 (M): N 117.029 117.029 115.907 1.122 RESID 351 (M): HA 4.520 4.520 4.755 -0.235 RESID 351 (M): C 173.497 173.497 174.431 -0.934 RESID 351 (M): CA 54.706 54.706 54.172 0.534 RESID 351 (M): CB 34.605 34.605 36.738 -2.133 RESID 351 (M): H 8.162 8.162 7.538 0.624 RESID 352 (A): N 123.068 123.068 122.430 0.638 RESID 352 (A): HA 5.528 5.528 5.681 -0.153 RESID 352 (A): C 177.545 177.545 176.532 1.013 RESID 352 (A): CA 49.943 49.943 50.757 -0.814 RESID 352 (A): CB 22.111 22.111 20.991 1.120 RESID 352 (A): H 8.499 8.499 8.647 -0.148 RESID 353 (F): N 116.057 116.057 119.182 -3.125 RESID 353 (F): HA 5.106 5.106 4.958 0.148 RESID 353 (F): C 176.868 176.868 176.660 0.208 RESID 353 (F): CA 56.416 56.416 57.286 -0.870 RESID 353 (F): CB 43.111 43.111 43.557 -0.446 RESID 353 (F): H 9.164 9.164 8.356 0.808 RESID 354 (H): N 124.053 124.053 121.615 2.438 RESID 354 (H): HA 4.650 4.650 4.117 0.533 RESID 354 (H): C 180.505 180.505 176.884 3.621 RESID 354 (H): CA 58.931 58.931 56.837 2.094 RESID 354 (H): CB 31.235 31.235 29.475 1.760 RESID 354 (H): H 9.388 9.388 9.046 0.342 RESID 355 (I): N 115.081 115.081 117.521 -2.440 RESID 355 (I): HA 3.928 3.928 3.713 0.215 RESID 355 (I): C 175.451 175.451 175.361 0.090 RESID 355 (I): CA 65.726 65.726 63.606 2.120 RESID 355 (I): CB 36.292 36.292 36.841 -0.549 RESID 355 (I): H 8.568 8.568 8.338 0.230 RESID 356 (Y): N 110.787 110.787 112.608 -1.821 RESID 356 (Y): HA 4.801 4.801 4.683 0.118 RESID 356 (Y): C 177.073 177.073 175.464 1.609 RESID 356 (Y): CA 55.362 55.362 57.704 -2.342 RESID 356 (Y): CB 36.767 36.767 38.401 -1.634 RESID 356 (Y): H 6.117 6.117 7.341 -1.224 RESID 357 (C): N 121.584 121.584 117.439 4.145 RESID 357 (C): HA 4.537 4.537 3.894 0.643 RESID 357 (C): C 174.868 174.868 175.410 -0.542 RESID 357 (C): CA 62.349 62.349 59.192 3.157 RESID 357 (C): CB 31.087 31.087 26.084 5.003 RESID 357 (C): H 7.603 7.603 6.411 1.192 RESID 358 (L): N 119.134 119.134 121.726 -2.592 RESID 358 (L): HA 4.040 4.040 4.209 -0.169 RESID 358 (L): CA 55.465 55.465 55.012 0.453 RESID 358 (L): CB 44.020 44.020 42.145 1.875 RESID 358 (L): H 6.387 6.387 7.439 -1.052 RESID 359 (D): N 117.020 117.020 122.459 -5.439 RESID 359 (D): HA 4.985 4.985 4.434 0.551 RESID 359 (D): CA 50.354 50.354 55.454 -5.100 RESID 359 (D): CB 43.465 43.465 39.782 3.683 RESID 359 (D): H 8.167 8.167 8.610 -0.443 RESID 360 (P): HA 5.202 5.202 4.449 0.753 RESID 360 (P): CA 62.131 62.131 62.289 -0.158 RESID 360 (P): CB 33.173 33.173 31.360 1.813 RESID 361 (P): HA 4.462 4.462 4.519 -0.057 RESID 361 (P): C 177.733 177.733 176.782 0.951 RESID 361 (P): CA 63.068 63.068 62.150 0.918 RESID 361 (P): CB 32.301 32.301 32.846 -0.545 RESID 362 (L): N 121.043 121.043 121.070 -0.027 RESID 362 (L): HA 4.761 4.761 4.440 0.321 RESID 362 (L): C 177.392 177.392 178.011 -0.619 RESID 362 (L): CA 53.621 53.621 54.480 -0.860 RESID 362 (L): CB 43.759 43.759 42.530 1.229 RESID 362 (L): H 7.798 7.798 8.024 -0.226 RESID 363 (S): N 115.324 115.324 116.018 -0.694 RESID 363 (S): HA 4.377 4.377 4.333 0.044 RESID 363 (S): C 174.070 174.070 174.011 0.059 RESID 363 (S): CA 59.341 59.341 60.126 -0.785 RESID 363 (S): CB 63.871 63.871 63.657 0.214 RESID 363 (S): H 8.899 8.899 8.628 0.271 RESID 364 (S): N 112.898 112.898 113.864 -0.966 RESID 364 (S): HA 4.451 4.451 4.581 -0.130 RESID 364 (S): C 173.066 173.066 172.638 0.428 RESID 364 (S): CA 56.852 56.852 57.589 -0.737 RESID 364 (S): CB 65.197 65.197 65.614 -0.417 RESID 364 (S): H 7.460 7.460 7.623 -0.163 RESID 365 (V): N 123.433 123.433 122.708 0.725 RESID 365 (V): HA 3.820 3.820 4.451 -0.631 RESID 365 (V): CA 61.613 61.613 59.242 2.371 RESID 365 (V): CB 32.428 32.428 33.272 -0.843 RESID 365 (V): H 8.695 8.695 8.316 0.379 RESID 366 (P): HA 4.457 4.457 4.753 -0.296 RESID 366 (P): C 175.679 175.679 176.005 -0.326 RESID 366 (P): CA 63.224 63.224 62.813 0.411 RESID 366 (P): CB 32.526 32.526 32.681 -0.155 RESID 367 (S): N 116.079 116.079 118.676 -2.597 RESID 367 (S): HA 4.456 4.456 4.338 0.118 RESID 367 (S): C 174.796 174.796 175.901 -1.105 RESID 367 (S): CA 58.855 58.855 58.474 0.381 RESID 367 (S): CB 64.091 64.091 63.952 0.139 RESID 367 (S): H 8.648 8.648 8.562 0.086 RESID 368 (E): N 122.642 122.642 121.884 0.758 RESID 368 (E): HA 4.275 4.275 4.238 0.037 RESID 368 (E): CA 57.631 57.631 57.491 0.140 RESID 368 (E): CB 30.124 30.124 29.808 0.316 RESID 368 (E): H 8.629 8.629 8.574 0.055 RESID 369 (D): N 120.686 120.686 120.940 -0.254 RESID 369 (D): HA 4.332 4.332 4.568 -0.236 RESID 369 (D): CA 57.181 57.181 53.429 3.752 RESID 369 (D): CB 41.404 41.404 40.886 0.518 RESID 369 (D): H 8.614 8.614 8.083 0.531 RESID 370 (E): N 115.631 115.631 123.278 -7.647 RESID 370 (E): HA 4.861 4.861 4.172 0.689 RESID 370 (E): C 175.047 175.047 175.824 -0.777 RESID 370 (E): CA 54.687 54.687 56.924 -2.237 RESID 370 (E): CB 32.837 32.837 30.083 2.754 RESID 370 (E): H 7.823 7.823 8.567 -0.744 RESID 371 (W): N 124.056 124.056 125.125 -1.069 RESID 371 (W): HA 4.311 4.311 4.668 -0.357 RESID 371 (W): C 171.586 171.586 173.742 -2.156 RESID 371 (W): CA 59.845 59.845 56.184 3.661 RESID 371 (W): CB 31.317 31.317 30.513 0.804 RESID 371 (W): H 9.205 9.205 8.463 0.742 RESID 372 (Y): N 122.933 122.933 123.742 -0.809 RESID 372 (Y): HA 5.217 5.217 4.004 1.213 RESID 372 (Y): C 173.821 173.821 174.575 -0.754 RESID 372 (Y): CA 54.963 54.963 55.705 -0.742 RESID 372 (Y): CB 41.593 41.593 40.465 1.128 RESID 372 (Y): H 6.907 6.907 7.799 -0.892 RESID 373 (C): N 127.647 127.647 119.855 7.792 RESID 373 (C): HA 3.530 3.530 3.380 0.150 RESID 373 (C): CA 57.539 57.539 54.994 2.545 RESID 373 (C): CB 30.549 30.549 26.789 3.760 RESID 373 (C): H 9.310 9.310 7.899 1.411 RESID 374 (P): HA 3.987 3.987 3.978 0.009 RESID 374 (P): C 178.008 178.008 178.813 -0.805 RESID 374 (P): CA 65.504 65.504 65.439 0.065 RESID 374 (P): CB 32.293 32.293 31.850 0.443 RESID 375 (E): N 116.759 116.759 118.770 -2.011 RESID 375 (E): HA 4.237 4.237 4.067 0.170 RESID 375 (E): C 177.054 177.054 179.122 -2.068 RESID 375 (E): CA 58.479 58.479 59.300 -0.821 RESID 375 (E): CB 30.939 30.939 29.380 1.559 RESID 375 (E): H 8.111 8.111 8.667 -0.556 RESID 376 (C): N 122.642 122.642 118.029 4.613 RESID 376 (C): HA 4.055 4.055 4.197 -0.142 RESID 376 (C): CA 62.498 62.498 62.176 0.322 RESID 376 (C): CB 31.379 31.379 25.928 5.450 RESID 376 (C): H 8.075 8.075 7.621 0.454 RESID 377 (R): N 117.680 117.680 119.700 -2.020 RESID 377 (R): HA 3.948 3.948 4.108 -0.160 RESID 377 (R): C 56.425 56.425 177.272 -120.847 RESID 377 (R): CB 30.678 30.678 29.304 1.374 RESID 377 (R): H 7.856 7.856 7.661 0.195 RESID 378 (N): N 119.726 119.726 115.947 3.779 RESID 378 (N): HA 4.695 4.695 4.678 0.017 RESID 378 (N): C 173.554 173.554 174.316 -0.762 RESID 378 (N): CA 53.204 53.204 53.595 -0.391 RESID 378 (N): CB 39.516 39.516 38.981 0.535 RESID 378 (N): H 8.189 8.189 7.718 0.471 N HA C CA CB H RESID 313 (P): ----- -0.017 ----- 0.131 -1.304 ----- RESID 314 (S): 5.493 0.156 0.394 0.507 0.516 1.938 RESID 315 (C): 5.190 0.246 2.402 0.972 4.604 1.292 RESID 316 (K): 0.947 -0.388 -0.333 1.732 -0.254 0.646 RESID 317 (H): 3.013 -0.150 -0.683 0.275 1.399 1.766 RESID 318 (C): -0.628 0.494 0.791 -2.438 5.610 -0.187 RESID 319 (K): -1.023 -0.077 -4.084 -1.671 -3.187 -0.092 RESID 320 (D): -0.450 -0.249 -1.834 -1.838 -2.536 0.996 RESID 321 (D): 0.648 -0.263 -0.004 0.553 0.538 -0.335 RESID 322 (V): 1.856 0.162 ----- -1.525 -0.609 0.260 RESID 323 (N): 1.655 0.175 ----- -0.496 0.516 -0.051 RESID 324 (R): 0.494 0.174 0.603 -0.625 1.132 0.387 RESID 325 (L): 1.970 -0.038 1.264 0.224 -0.570 0.180 RESID 326 (C): -2.989 -0.235 -0.890 2.347 5.200 0.442 RESID 327 (R): 0.578 0.513 -2.855 -1.869 -1.259 0.151 RESID 328 (V): 5.337 0.340 0.217 0.931 0.063 1.125 RESID 329 (C): -0.700 0.349 1.474 1.121 6.994 0.668 RESID 330 (A): 7.482 0.056 -0.213 -0.664 -1.456 -0.558 RESID 331 (C): -1.094 -1.010 1.391 0.407 2.918 -1.739 RESID 332 (H): 0.824 0.403 -1.499 -1.893 -0.965 0.719 RESID 333 (L): -0.237 0.400 1.417 1.492 0.290 1.102 RESID 334 (C): 2.132 0.311 -0.118 2.185 4.418 0.528 RESID 335 (G): 4.861 ----- -3.026 -1.556 ----- -0.160 RESID 336 (G): 3.441 ----- -0.316 0.193 ----- 1.877 RESID 337 (R): -1.240 0.492 3.328 -1.396 2.145 0.774 RESID 338 (Q): -3.673 -0.158 1.368 0.407 -2.745 0.837 RESID 339 (D): -5.012 0.249 ----- 0.954 1.497 0.749 RESID 340 (P): ----- 0.221 -0.299 1.101 -1.602 ----- RESID 341 (D): -2.713 0.260 -1.266 -0.908 -0.591 0.630 RESID 342 (K): 0.572 -0.031 ----- -0.911 1.149 0.555 RESID 343 (Q): -0.669 0.666 0.324 -0.337 0.306 -0.062 RESID 344 (L): -2.260 -0.146 ----- -0.261 1.647 -0.328 RESID 345 (M): -0.667 -0.031 -0.348 -1.206 -3.578 -0.192 RESID 346 (C): 0.050 -0.020 1.899 2.236 2.937 -0.047 RESID 347 (D): 0.873 0.081 -3.185 1.089 0.180 0.163 RESID 348 (E): 5.731 0.682 -1.211 0.178 0.298 0.866 RESID 349 (C): 2.966 0.108 ----- 0.955 3.404 0.820 RESID 350 (D): -4.546 0.083 ----- -0.473 2.130 -0.822 RESID 351 (M): 1.122 -0.235 -0.934 0.534 -2.133 0.624 RESID 352 (A): 0.638 -0.153 1.013 -0.814 1.120 -0.148 RESID 353 (F): -3.125 0.148 0.208 -0.870 -0.446 0.808 RESID 354 (H): 2.438 0.533 3.621 2.094 1.760 0.342 RESID 355 (I): -2.440 0.215 0.090 2.120 -0.549 0.230 RESID 356 (Y): -1.821 0.118 1.609 -2.342 -1.634 -1.224 RESID 357 (C): 4.145 0.643 -0.542 3.157 5.003 1.192 RESID 358 (L): -2.592 -0.169 ----- 0.453 1.875 -1.052 RESID 359 (D): -5.439 0.551 ----- -5.100 3.683 -0.443 RESID 360 (P): ----- 0.753 ----- -0.158 1.813 ----- RESID 361 (P): ----- -0.057 0.951 0.918 -0.545 ----- RESID 362 (L): -0.027 0.321 -0.619 -0.860 1.229 -0.226 RESID 363 (S): -0.694 0.044 0.059 -0.785 0.214 0.271 RESID 364 (S): -0.966 -0.130 0.428 -0.737 -0.417 -0.163 RESID 365 (V): 0.725 -0.631 ----- 2.371 -0.843 0.379 RESID 366 (P): ----- -0.296 -0.326 0.411 -0.155 ----- RESID 367 (S): -2.597 0.118 -1.105 0.381 0.139 0.086 RESID 368 (E): 0.758 0.037 ----- 0.140 0.316 0.055 RESID 369 (D): -0.254 -0.236 ----- 3.752 0.518 0.531 RESID 370 (E): -7.647 0.689 -0.777 -2.237 2.754 -0.744 RESID 371 (W): -1.069 -0.357 -2.156 3.661 0.804 0.742 RESID 372 (Y): -0.809 1.213 -0.754 -0.742 1.128 -0.892 RESID 373 (C): 7.792 0.150 ----- 2.545 3.760 1.411 RESID 374 (P): ----- 0.009 -0.805 0.065 0.443 ----- RESID 375 (E): -2.011 0.170 -2.068 -0.821 1.559 -0.556 RESID 376 (C): 4.613 -0.142 ----- 0.322 5.450 0.454 RESID 377 (R): -2.020 -0.160 -120.847 ----- 1.374 0.195 RESID 378 (N): 3.779 0.017 -0.762 -0.391 0.535 0.471 DATA CS_STAT_INFO N RMS: 3.104 ppm Count: 61 Average Difference: -0.323 +/- 3.113 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 70 Average Difference: -0.116 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 17.159 ppm Count: 50 Average Difference: 2.580 +/- 17.136 ppm DATA CS_STAT_INFO CA RMS: 1.561 ppm Count: 66 Average Difference: -0.111 +/- 1.569 ppm DATA CS_STAT_INFO CB RMS: 2.379 ppm Count: 64 Average Difference: -0.906 +/- 2.218 ppm DATA CS_STAT_INFO HN RMS: 0.779 ppm Count: 61 Average Difference: -0.275 +/- 0.735 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 110.562 -0.210 RESID 312 (G): CA 44.546 44.546 44.246 0.300 RESID 312 (G): H 7.809 7.809 7.914 -0.105 RESID 313 (P): HA 4.433 4.433 4.434 -0.001 RESID 313 (P): CA 62.527 62.527 62.798 -0.271 RESID 313 (P): CB 31.680 31.680 32.625 -0.945 RESID 314 (S): N 120.711 120.711 113.898 6.813 RESID 314 (S): HA 4.331 4.331 4.194 0.137 RESID 314 (S): C 174.789 174.789 174.345 0.444 RESID 314 (S): CA 60.627 60.627 60.604 0.023 RESID 314 (S): CB 63.925 63.925 63.267 0.658 RESID 314 (S): H 10.435 10.435 8.418 2.017 RESID 315 (C): N 125.240 125.240 121.092 4.148 RESID 315 (C): HA 4.698 4.698 4.660 0.038 RESID 315 (C): C 176.852 176.852 173.812 3.040 RESID 315 (C): CA 58.281 58.281 58.081 0.200 RESID 315 (C): CB 32.487 32.487 27.744 4.743 RESID 315 (C): H 9.159 9.159 7.957 1.202 RESID 316 (K): N 127.250 127.250 124.524 2.726 RESID 316 (K): HA 4.005 4.005 4.307 -0.302 RESID 316 (K): C 176.341 176.341 177.122 -0.781 RESID 316 (K): CA 58.026 58.026 56.308 1.718 RESID 316 (K): CB 32.116 32.116 32.992 -0.876 RESID 316 (K): H 8.951 8.951 8.350 0.601 RESID 317 (H): N 121.622 121.622 117.729 3.893 RESID 317 (H): HA 4.367 4.367 4.491 -0.124 RESID 317 (H): C 176.348 176.348 176.692 -0.344 RESID 317 (H): CA 59.351 59.351 58.389 0.962 RESID 317 (H): CB 31.034 31.034 29.885 1.149 RESID 317 (H): H 8.882 8.882 8.099 0.783 RESID 318 (C): N 115.222 115.222 115.817 -0.595 RESID 318 (C): HA 4.839 4.839 4.813 0.026 RESID 318 (C): C 176.909 176.909 175.827 1.082 RESID 318 (C): CA 58.040 58.040 57.440 0.601 RESID 318 (C): CB 31.925 31.925 27.902 4.023 RESID 318 (C): H 8.081 8.081 8.468 -0.387 RESID 319 (K): N 119.827 119.827 121.948 -2.121 RESID 319 (K): HA 3.886 3.886 3.949 -0.063 RESID 319 (K): C 174.670 174.670 177.550 -2.880 RESID 319 (K): CA 57.728 57.728 59.696 -1.968 RESID 319 (K): CB 28.902 28.902 32.190 -3.288 RESID 319 (K): H 7.895 7.895 7.988 -0.093 RESID 320 (D): N 117.610 117.610 116.279 1.331 RESID 320 (D): HA 4.206 4.206 4.448 -0.242 RESID 320 (D): C 174.861 174.861 176.966 -2.105 RESID 320 (D): CA 54.551 54.551 56.171 -1.620 RESID 320 (D): CB 38.354 38.354 40.724 -2.370 RESID 320 (D): H 8.873 8.873 8.537 0.337 RESID 321 (D): N 118.813 118.813 119.416 -0.603 RESID 321 (D): HA 4.595 4.595 4.869 -0.274 RESID 321 (D): C 176.386 176.386 176.682 -0.296 RESID 321 (D): CA 53.781 53.781 53.004 0.777 RESID 321 (D): CB 40.782 40.782 41.063 -0.281 RESID 321 (D): H 7.212 7.212 7.831 -0.619 RESID 322 (V): N 122.228 122.228 119.207 3.021 RESID 322 (V): HA 3.866 3.866 3.840 0.026 RESID 322 (V): CA 63.885 63.885 63.874 0.011 RESID 322 (V): CB 31.385 31.385 31.469 -0.084 RESID 322 (V): H 8.060 8.060 8.157 -0.097 RESID 323 (N): N 117.787 117.787 115.587 2.200 RESID 323 (N): HA 4.710 4.710 4.494 0.216 RESID 323 (N): CA 54.065 54.065 54.355 -0.290 RESID 323 (N): CB 38.876 38.876 38.289 0.587 RESID 323 (N): H 8.486 8.486 8.266 0.220 RESID 324 (R): N 120.106 120.106 120.449 -0.343 RESID 324 (R): HA 4.632 4.632 4.275 0.357 RESID 324 (R): C 175.881 175.881 175.179 0.702 RESID 324 (R): CA 54.488 54.488 55.653 -1.165 RESID 324 (R): CB 32.709 32.709 31.224 1.485 RESID 324 (R): H 7.955 7.955 7.564 0.391 RESID 325 (L): N 123.983 123.983 122.074 1.909 RESID 325 (L): HA 4.422 4.422 4.456 -0.034 RESID 325 (L): C 177.647 177.647 176.677 0.970 RESID 325 (L): CA 54.910 54.910 54.976 -0.066 RESID 325 (L): CB 42.720 42.720 42.963 -0.243 RESID 325 (L): H 8.423 8.423 8.176 0.247 RESID 326 (C): N 123.693 123.693 125.233 -1.540 RESID 326 (C): HA 4.474 4.474 4.816 -0.342 RESID 326 (C): C 174.472 174.472 175.787 -1.315 RESID 326 (C): CA 60.503 60.503 57.407 3.095 RESID 326 (C): CB 32.551 32.551 30.258 2.293 RESID 326 (C): H 9.277 9.277 8.657 0.620 RESID 327 (R): N 126.881 126.881 124.313 2.568 RESID 327 (R): HA 4.579 4.579 4.075 0.504 RESID 327 (R): C 175.128 175.128 177.752 -2.624 RESID 327 (R): CA 56.522 56.522 58.697 -2.175 RESID 327 (R): CB 29.116 29.116 30.170 -1.054 RESID 327 (R): H 8.880 8.880 8.715 0.165 RESID 328 (V): N 123.112 123.112 118.165 4.947 RESID 328 (V): HA 4.139 4.139 3.772 0.367 RESID 328 (V): C 176.618 176.618 176.745 -0.127 RESID 328 (V): CA 65.790 65.790 65.260 0.530 RESID 328 (V): CB 32.296 32.296 31.915 0.381 RESID 328 (V): H 9.058 9.058 7.879 1.179 RESID 329 (C): N 117.822 117.822 116.640 1.182 RESID 329 (C): HA 4.975 4.975 4.741 0.234 RESID 329 (C): C 174.466 174.466 172.955 1.511 RESID 329 (C): CA 58.446 58.446 56.367 2.079 RESID 329 (C): CB 31.850 31.850 25.924 5.926 RESID 329 (C): H 8.372 8.372 7.685 0.687 RESID 330 (A): N 130.671 130.671 123.352 7.319 RESID 330 (A): HA 4.575 4.575 4.521 0.054 RESID 330 (A): C 175.000 175.000 175.349 -0.349 RESID 330 (A): CA 50.393 50.393 50.919 -0.526 RESID 330 (A): CB 19.244 19.244 21.122 -1.878 RESID 330 (A): H 7.030 7.030 7.571 -0.541 RESID 331 (C): N 118.585 118.585 120.185 -1.600 RESID 331 (C): HA 3.587 3.587 4.496 -0.909 RESID 331 (C): C 177.953 177.953 176.584 1.369 RESID 331 (C): CA 60.241 60.241 59.415 0.826 RESID 331 (C): CB 30.524 30.524 27.853 2.671 RESID 331 (C): H 7.081 7.081 8.852 -1.771 RESID 332 (H): N 127.546 127.546 126.964 0.582 RESID 332 (H): HA 4.752 4.752 4.204 0.548 RESID 332 (H): C 174.236 174.236 175.645 -1.409 RESID 332 (H): CA 56.287 56.287 59.658 -3.371 RESID 332 (H): CB 28.769 28.769 29.965 -1.196 RESID 332 (H): H 9.757 9.757 8.763 0.994 RESID 333 (L): N 118.061 118.061 117.082 0.979 RESID 333 (L): HA 4.580 4.580 4.077 0.503 RESID 333 (L): C 177.564 177.564 178.599 -1.035 RESID 333 (L): CA 56.046 56.046 56.581 -0.535 RESID 333 (L): CB 42.986 42.986 42.024 0.962 RESID 333 (L): H 8.773 8.773 7.518 1.255 RESID 334 (C): N 118.393 118.393 115.905 2.488 RESID 334 (C): HA 5.084 5.084 4.320 0.764 RESID 334 (C): C 176.736 176.736 176.319 0.417 RESID 334 (C): CA 58.973 58.973 59.976 -1.003 RESID 334 (C): CB 32.481 32.481 27.510 4.971 RESID 334 (C): H 8.310 8.310 8.248 0.062 RESID 335 (G): N 115.992 115.992 111.377 4.615 RESID 335 (G): C 172.059 172.059 174.722 -2.663 RESID 335 (G): CA 45.652 45.652 45.039 0.613 RESID 335 (G): H 8.596 8.596 8.458 0.138 RESID 336 (G): N 111.360 111.360 106.682 4.678 RESID 336 (G): C 174.101 174.101 173.017 1.084 RESID 336 (G): CA 44.987 44.987 43.895 1.092 RESID 336 (G): H 9.594 9.594 7.883 1.711 RESID 337 (R): N 118.859 118.859 118.330 0.529 RESID 337 (R): HA 4.413 4.413 4.572 -0.159 RESID 337 (R): C 177.635 177.635 176.646 0.989 RESID 337 (R): CA 55.364 55.364 55.642 -0.279 RESID 337 (R): CB 31.337 31.337 30.606 0.731 RESID 337 (R): H 8.827 8.827 8.459 0.368 RESID 338 (Q): N 120.950 120.950 119.218 1.732 RESID 338 (Q): HA 4.376 4.376 4.140 0.236 RESID 338 (Q): C 176.420 176.420 175.765 0.655 RESID 338 (Q): CA 55.694 55.694 58.268 -2.574 RESID 338 (Q): CB 28.096 28.096 29.020 -0.923 RESID 338 (Q): H 9.568 9.568 8.440 1.128 RESID 339 (D): N 117.880 117.880 114.864 3.016 RESID 339 (D): HA 4.625 4.625 4.993 -0.368 RESID 339 (D): CA 55.283 55.283 52.917 2.366 RESID 339 (D): CB 41.092 41.092 41.549 -0.457 RESID 339 (D): H 9.681 9.681 8.214 1.467 RESID 340 (P): HA 4.140 4.140 3.784 0.356 RESID 340 (P): C 177.463 177.463 178.084 -0.621 RESID 340 (P): CA 65.883 65.883 64.977 0.906 RESID 340 (P): CB 30.045 30.045 31.807 -1.762 RESID 341 (D): N 115.117 115.117 117.107 -1.990 RESID 341 (D): HA 4.642 4.642 4.351 0.291 RESID 341 (D): C 175.663 175.663 176.668 -1.005 RESID 341 (D): CA 54.735 54.735 55.806 -1.071 RESID 341 (D): CB 39.135 39.135 40.092 -0.957 RESID 341 (D): H 9.176 9.176 8.742 0.434 RESID 342 (K): N 117.582 117.582 117.040 0.542 RESID 342 (K): HA 4.351 4.351 4.358 -0.007 RESID 342 (K): CA 54.496 54.496 55.405 -0.909 RESID 342 (K): CB 33.968 33.968 32.874 1.094 RESID 342 (K): H 8.056 8.056 7.480 0.576 RESID 343 (Q): N 119.535 119.535 120.194 -0.659 RESID 343 (Q): HA 4.510 4.510 4.059 0.451 RESID 343 (Q): C 175.176 175.176 174.762 0.414 RESID 343 (Q): CA 54.652 54.652 55.050 -0.398 RESID 343 (Q): CB 29.270 29.270 28.914 0.356 RESID 343 (Q): H 7.174 7.174 7.277 -0.103 RESID 344 (L): N 124.836 124.836 127.046 -2.210 RESID 344 (L): HA 4.307 4.307 4.514 -0.207 RESID 344 (L): CA 53.564 53.564 53.780 -0.216 RESID 344 (L): CB 44.381 44.381 43.432 0.949 RESID 344 (L): H 8.215 8.215 8.540 -0.325 RESID 345 (M): N 119.349 119.349 119.345 0.004 RESID 345 (M): HA 5.433 5.433 5.463 -0.030 RESID 345 (M): C 175.462 175.462 175.886 -0.424 RESID 345 (M): CA 52.877 52.877 53.880 -1.003 RESID 345 (M): CB 32.312 32.312 35.839 -3.527 RESID 345 (M): H 8.086 8.086 8.176 -0.090 RESID 346 (C): N 124.792 124.792 124.870 -0.078 RESID 346 (C): HA 4.751 4.751 4.551 0.200 RESID 346 (C): C 177.998 177.998 176.256 1.742 RESID 346 (C): CA 60.088 60.088 58.450 1.638 RESID 346 (C): CB 32.345 32.345 28.789 3.556 RESID 346 (C): H 9.088 9.088 9.146 -0.058 RESID 347 (D): N 129.440 129.440 128.771 0.669 RESID 347 (D): HA 4.624 4.624 4.659 -0.035 RESID 347 (D): C 174.755 174.755 177.765 -3.010 RESID 347 (D): CA 57.932 57.932 56.616 1.316 RESID 347 (D): CB 41.115 41.115 40.810 0.305 RESID 347 (D): H 9.154 9.154 8.626 0.528 RESID 348 (E): N 124.253 124.253 118.435 5.818 RESID 348 (E): HA 4.895 4.895 4.251 0.644 RESID 348 (E): C 176.439 176.439 177.430 -0.991 RESID 348 (E): CA 58.673 58.673 58.265 0.408 RESID 348 (E): CB 30.510 30.510 29.759 0.751 RESID 348 (E): H 9.615 9.615 8.805 0.810 RESID 349 (C): N 119.153 119.153 115.849 3.304 RESID 349 (C): HA 4.778 4.778 4.675 0.103 RESID 349 (C): CA 60.216 60.216 58.408 1.808 RESID 349 (C): CB 32.008 32.008 28.750 3.258 RESID 349 (C): H 8.522 8.522 7.694 0.828 RESID 350 (D): N 115.218 115.218 119.074 -3.856 RESID 350 (D): HA 4.492 4.492 4.438 0.054 RESID 350 (D): CA 55.086 55.086 55.414 -0.328 RESID 350 (D): CB 41.386 41.386 38.854 2.532 RESID 350 (D): H 7.813 7.813 8.773 -0.960 RESID 351 (M): N 117.029 117.029 117.505 -0.476 RESID 351 (M): HA 4.520 4.520 4.775 -0.255 RESID 351 (M): C 173.497 173.497 175.109 -1.612 RESID 351 (M): CA 54.706 54.706 52.581 2.125 RESID 351 (M): CB 34.605 34.605 35.545 -0.940 RESID 351 (M): H 8.162 8.162 7.581 0.581 RESID 352 (A): N 123.068 123.068 123.365 -0.297 RESID 352 (A): HA 5.528 5.528 5.144 0.384 RESID 352 (A): C 177.545 177.545 176.484 1.061 RESID 352 (A): CA 49.943 49.943 51.497 -1.554 RESID 352 (A): CB 22.111 22.111 20.464 1.647 RESID 352 (A): H 8.499 8.499 8.291 0.208 RESID 353 (F): N 116.057 116.057 119.002 -2.945 RESID 353 (F): HA 5.106 5.106 4.921 0.185 RESID 353 (F): C 176.868 176.868 176.833 0.035 RESID 353 (F): CA 56.416 56.416 57.301 -0.885 RESID 353 (F): CB 43.111 43.111 43.390 -0.279 RESID 353 (F): H 9.164 9.164 8.261 0.903 RESID 354 (H): N 124.053 124.053 121.891 2.162 RESID 354 (H): HA 4.650 4.650 4.346 0.304 RESID 354 (H): C 180.505 180.505 177.004 3.501 RESID 354 (H): CA 58.931 58.931 57.332 1.599 RESID 354 (H): CB 31.235 31.235 29.569 1.666 RESID 354 (H): H 9.388 9.388 9.074 0.314 RESID 355 (I): N 115.081 115.081 117.460 -2.379 RESID 355 (I): HA 3.928 3.928 3.668 0.260 RESID 355 (I): C 175.451 175.451 175.979 -0.528 RESID 355 (I): CA 65.726 65.726 64.126 1.600 RESID 355 (I): CB 36.292 36.292 36.877 -0.585 RESID 355 (I): H 8.568 8.568 8.335 0.233 RESID 356 (Y): N 110.787 110.787 113.744 -2.957 RESID 356 (Y): HA 4.801 4.801 4.630 0.171 RESID 356 (Y): C 177.073 177.073 175.687 1.386 RESID 356 (Y): CA 55.362 55.362 57.676 -2.314 RESID 356 (Y): CB 36.767 36.767 38.753 -1.986 RESID 356 (Y): H 6.117 6.117 7.529 -1.412 RESID 357 (C): N 121.584 121.584 117.075 4.509 RESID 357 (C): HA 4.537 4.537 3.547 0.990 RESID 357 (C): C 174.868 174.868 175.353 -0.485 RESID 357 (C): CA 62.349 62.349 59.711 2.638 RESID 357 (C): CB 31.087 31.087 25.905 5.181 RESID 357 (C): H 7.603 7.603 7.335 0.268 RESID 358 (L): N 119.134 119.134 120.703 -1.569 RESID 358 (L): HA 4.040 4.040 4.280 -0.240 RESID 358 (L): CA 55.465 55.465 54.953 0.512 RESID 358 (L): CB 44.020 44.020 42.079 1.941 RESID 358 (L): H 6.387 6.387 7.501 -1.114 RESID 359 (D): N 117.020 117.020 122.399 -5.379 RESID 359 (D): HA 4.985 4.985 4.521 0.464 RESID 359 (D): CA 50.354 50.354 56.504 -6.150 RESID 359 (D): CB 43.465 43.465 39.935 3.530 RESID 359 (D): H 8.167 8.167 8.556 -0.389 RESID 360 (P): HA 5.202 5.202 4.552 0.650 RESID 360 (P): CA 62.131 62.131 62.335 -0.204 RESID 360 (P): CB 33.173 33.173 31.311 1.862 RESID 361 (P): HA 4.462 4.462 4.532 -0.070 RESID 361 (P): C 177.733 177.733 177.033 0.700 RESID 361 (P): CA 63.068 63.068 62.031 1.037 RESID 361 (P): CB 32.301 32.301 32.620 -0.319 RESID 362 (L): N 121.043 121.043 121.161 -0.118 RESID 362 (L): HA 4.761 4.761 4.464 0.297 RESID 362 (L): C 177.392 177.392 178.367 -0.975 RESID 362 (L): CA 53.621 53.621 54.855 -1.234 RESID 362 (L): CB 43.759 43.759 42.161 1.597 RESID 362 (L): H 7.798 7.798 8.201 -0.403 RESID 363 (S): N 115.324 115.324 116.110 -0.786 RESID 363 (S): HA 4.377 4.377 4.325 0.052 RESID 363 (S): C 174.070 174.070 174.317 -0.247 RESID 363 (S): CA 59.341 59.341 59.996 -0.655 RESID 363 (S): CB 63.871 63.871 63.436 0.435 RESID 363 (S): H 8.899 8.899 8.592 0.307 RESID 364 (S): N 112.898 112.898 113.286 -0.388 RESID 364 (S): HA 4.451 4.451 4.549 -0.098 RESID 364 (S): C 173.066 173.066 172.508 0.558 RESID 364 (S): CA 56.852 56.852 57.599 -0.746 RESID 364 (S): CB 65.197 65.197 65.582 -0.385 RESID 364 (S): H 7.460 7.460 7.631 -0.171 RESID 365 (V): N 123.433 123.433 122.815 0.618 RESID 365 (V): HA 3.820 3.820 4.359 -0.539 RESID 365 (V): CA 61.613 61.613 60.120 1.493 RESID 365 (V): CB 32.428 32.428 33.618 -1.190 RESID 365 (V): H 8.695 8.695 8.422 0.273 RESID 366 (P): HA 4.457 4.457 4.713 -0.256 RESID 366 (P): C 175.679 175.679 176.139 -0.460 RESID 366 (P): CA 63.224 63.224 62.772 0.452 RESID 366 (P): CB 32.526 32.526 32.342 0.184 RESID 367 (S): N 116.079 116.079 118.353 -2.274 RESID 367 (S): HA 4.456 4.456 4.350 0.106 RESID 367 (S): C 174.796 174.796 175.763 -0.967 RESID 367 (S): CA 58.855 58.855 58.389 0.466 RESID 367 (S): CB 64.091 64.091 64.046 0.045 RESID 367 (S): H 8.648 8.648 8.564 0.084 RESID 368 (E): N 122.642 122.642 121.691 0.951 RESID 368 (E): HA 4.275 4.275 4.225 0.050 RESID 368 (E): CA 57.631 57.631 57.777 -0.146 RESID 368 (E): CB 30.124 30.124 30.037 0.087 RESID 368 (E): H 8.629 8.629 8.649 -0.020 RESID 369 (D): N 120.686 120.686 119.146 1.540 RESID 369 (D): HA 4.332 4.332 4.721 -0.389 RESID 369 (D): CA 57.181 57.181 53.627 3.554 RESID 369 (D): CB 41.404 41.404 41.740 -0.337 RESID 369 (D): H 8.614 8.614 8.045 0.569 RESID 370 (E): N 115.631 115.631 120.150 -4.519 RESID 370 (E): HA 4.861 4.861 4.455 0.406 RESID 370 (E): C 175.047 175.047 175.738 -0.691 RESID 370 (E): CA 54.687 54.687 55.542 -0.855 RESID 370 (E): CB 32.837 32.837 30.610 2.227 RESID 370 (E): H 7.823 7.823 8.485 -0.662 RESID 371 (W): N 124.056 124.056 123.875 0.181 RESID 371 (W): HA 4.311 4.311 4.634 -0.323 RESID 371 (W): C 171.586 171.586 173.696 -2.110 RESID 371 (W): CA 59.845 59.845 56.164 3.681 RESID 371 (W): CB 31.317 31.317 30.577 0.740 RESID 371 (W): H 9.205 9.205 8.265 0.940 RESID 372 (Y): N 122.933 122.933 122.746 0.187 RESID 372 (Y): HA 5.217 5.217 4.103 1.114 RESID 372 (Y): C 173.821 173.821 175.301 -1.480 RESID 372 (Y): CA 54.963 54.963 55.175 -0.212 RESID 372 (Y): CB 41.593 41.593 40.347 1.246 RESID 372 (Y): H 6.907 6.907 7.850 -0.943 RESID 373 (C): N 127.647 127.647 119.087 8.560 RESID 373 (C): HA 3.530 3.530 3.363 0.167 RESID 373 (C): CA 57.539 57.539 55.957 1.582 RESID 373 (C): CB 30.549 30.549 26.423 4.126 RESID 373 (C): H 9.310 9.310 7.938 1.372 RESID 374 (P): HA 3.987 3.987 3.992 -0.005 RESID 374 (P): C 178.008 178.008 178.269 -0.261 RESID 374 (P): CA 65.504 65.504 65.503 0.001 RESID 374 (P): CB 32.293 32.293 31.835 0.458 RESID 375 (E): N 116.759 116.759 117.277 -0.518 RESID 375 (E): HA 4.237 4.237 4.123 0.114 RESID 375 (E): C 177.054 177.054 179.199 -2.145 RESID 375 (E): CA 58.479 58.479 59.158 -0.680 RESID 375 (E): CB 30.939 30.939 29.494 1.444 RESID 375 (E): H 8.111 8.111 8.627 -0.516 RESID 376 (C): N 122.642 122.642 116.804 5.838 RESID 376 (C): HA 4.055 4.055 4.211 -0.156 RESID 376 (C): CA 62.498 62.498 61.768 0.730 RESID 376 (C): CB 31.379 31.379 26.324 5.055 RESID 376 (C): H 8.075 8.075 7.503 0.572 RESID 377 (R): N 117.680 117.680 119.208 -1.528 RESID 377 (R): HA 3.948 3.948 4.257 -0.309 RESID 377 (R): C 56.425 56.425 176.214 -119.789 RESID 377 (R): CB 30.678 30.678 29.665 1.013 RESID 377 (R): H 7.856 7.856 7.597 0.259 RESID 378 (N): N 119.726 119.726 116.558 3.168 RESID 378 (N): HA 4.695 4.695 4.672 0.023 RESID 378 (N): C 173.554 173.554 174.947 -1.393 RESID 378 (N): CA 53.204 53.204 53.144 0.060 RESID 378 (N): CB 39.516 39.516 38.423 1.093 RESID 378 (N): H 8.189 8.189 7.849 0.340 N HA C CA CB H RESID 313 (P): ----- -0.001 ----- -0.271 -0.945 ----- RESID 314 (S): 6.813 0.137 0.444 0.023 0.658 2.017 RESID 315 (C): 4.148 0.038 3.040 0.200 4.743 1.202 RESID 316 (K): 2.726 -0.302 -0.781 1.718 -0.876 0.601 RESID 317 (H): 3.893 -0.124 -0.344 0.962 1.149 0.783 RESID 318 (C): -0.595 0.026 1.082 0.601 4.023 -0.387 RESID 319 (K): -2.121 -0.063 -2.880 -1.968 -3.288 -0.093 RESID 320 (D): 1.331 -0.242 -2.105 -1.620 -2.370 0.337 RESID 321 (D): -0.603 -0.274 -0.296 0.777 -0.281 -0.619 RESID 322 (V): 3.021 0.026 ----- 0.011 -0.084 -0.097 RESID 323 (N): 2.200 0.216 ----- -0.290 0.587 0.220 RESID 324 (R): -0.343 0.357 0.702 -1.165 1.485 0.391 RESID 325 (L): 1.909 -0.034 0.970 -0.066 -0.243 0.247 RESID 326 (C): -1.540 -0.342 -1.315 3.095 2.293 0.620 RESID 327 (R): 2.568 0.504 -2.624 -2.175 -1.054 0.165 RESID 328 (V): 4.947 0.367 -0.127 0.530 0.381 1.179 RESID 329 (C): 1.182 0.234 1.511 2.079 5.926 0.687 RESID 330 (A): 7.319 0.054 -0.349 -0.526 -1.878 -0.541 RESID 331 (C): -1.600 -0.909 1.369 0.826 2.671 -1.771 RESID 332 (H): 0.582 0.548 -1.409 -3.371 -1.196 0.994 RESID 333 (L): 0.979 0.503 -1.035 -0.535 0.962 1.255 RESID 334 (C): 2.488 0.764 0.417 -1.003 4.971 0.062 RESID 335 (G): 4.615 ----- -2.663 0.613 ----- 0.138 RESID 336 (G): 4.678 ----- 1.084 1.092 ----- 1.711 RESID 337 (R): 0.529 -0.159 0.989 -0.279 0.731 0.368 RESID 338 (Q): 1.732 0.236 0.655 -2.574 -0.923 1.128 RESID 339 (D): 3.016 -0.368 ----- 2.366 -0.457 1.467 RESID 340 (P): ----- 0.356 -0.621 0.906 -1.762 ----- RESID 341 (D): -1.990 0.291 -1.005 -1.071 -0.957 0.434 RESID 342 (K): 0.542 -0.007 ----- -0.909 1.094 0.576 RESID 343 (Q): -0.659 0.451 0.414 -0.398 0.356 -0.103 RESID 344 (L): -2.210 -0.207 ----- -0.216 0.949 -0.325 RESID 345 (M): 0.004 -0.030 -0.424 -1.003 -3.527 -0.090 RESID 346 (C): -0.078 0.200 1.742 1.638 3.556 -0.058 RESID 347 (D): 0.669 -0.035 -3.010 1.316 0.305 0.528 RESID 348 (E): 5.818 0.644 -0.991 0.408 0.751 0.810 RESID 349 (C): 3.304 0.103 ----- 1.808 3.258 0.828 RESID 350 (D): -3.856 0.054 ----- -0.328 2.532 -0.960 RESID 351 (M): -0.476 -0.255 -1.612 2.125 -0.940 0.581 RESID 352 (A): -0.297 0.384 1.061 -1.554 1.647 0.208 RESID 353 (F): -2.945 0.185 0.035 -0.885 -0.279 0.903 RESID 354 (H): 2.162 0.304 3.501 1.599 1.666 0.314 RESID 355 (I): -2.379 0.260 -0.528 1.600 -0.585 0.233 RESID 356 (Y): -2.957 0.171 1.386 -2.314 -1.986 -1.412 RESID 357 (C): 4.509 0.990 -0.485 2.638 5.181 0.268 RESID 358 (L): -1.569 -0.240 ----- 0.512 1.941 -1.114 RESID 359 (D): -5.379 0.464 ----- -6.150 3.530 -0.389 RESID 360 (P): ----- 0.650 ----- -0.204 1.862 ----- RESID 361 (P): ----- -0.070 0.700 1.037 -0.319 ----- RESID 362 (L): -0.118 0.297 -0.975 -1.234 1.597 -0.403 RESID 363 (S): -0.786 0.052 -0.247 -0.655 0.435 0.307 RESID 364 (S): -0.388 -0.098 0.558 -0.746 -0.385 -0.171 RESID 365 (V): 0.618 -0.539 ----- 1.493 -1.190 0.273 RESID 366 (P): ----- -0.256 -0.460 0.452 0.184 ----- RESID 367 (S): -2.274 0.106 -0.967 0.466 0.045 0.084 RESID 368 (E): 0.951 0.050 ----- -0.146 0.087 -0.020 RESID 369 (D): 1.540 -0.389 ----- 3.554 -0.337 0.569 RESID 370 (E): -4.519 0.406 -0.691 -0.855 2.227 -0.662 RESID 371 (W): 0.181 -0.323 -2.110 3.681 0.740 0.940 RESID 372 (Y): 0.187 1.114 -1.480 -0.212 1.246 -0.943 RESID 373 (C): 8.560 0.167 ----- 1.582 4.126 1.372 RESID 374 (P): ----- -0.005 -0.261 0.001 0.458 ----- RESID 375 (E): -0.518 0.114 -2.145 -0.680 1.444 -0.516 RESID 376 (C): 5.838 -0.156 ----- 0.730 5.055 0.572 RESID 377 (R): -1.528 -0.309 -119.789 ----- 1.013 0.259 RESID 378 (N): 3.168 0.023 -1.393 0.060 1.093 0.340 DATA CS_STAT_INFO N RMS: 3.042 ppm Count: 61 Average Difference: -0.931 +/- 2.920 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 70 Average Difference: -0.085 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 17.000 ppm Count: 50 Average Difference: 2.669 +/- 16.960 ppm DATA CS_STAT_INFO CA RMS: 1.611 ppm Count: 66 Average Difference: -0.112 +/- 1.620 ppm DATA CS_STAT_INFO CB RMS: 2.191 ppm Count: 64 Average Difference: -0.830 +/- 2.044 ppm DATA CS_STAT_INFO HN RMS: 0.766 ppm Count: 61 Average Difference: -0.249 +/- 0.730 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 110.364 -0.012 RESID 312 (G): CA 44.546 44.546 44.531 0.016 RESID 312 (G): H 7.809 7.809 8.341 -0.532 RESID 313 (P): HA 4.433 4.433 4.460 -0.027 RESID 313 (P): CA 62.527 62.527 62.118 0.409 RESID 313 (P): CB 31.680 31.680 32.521 -0.841 RESID 314 (S): N 120.711 120.711 115.290 5.421 RESID 314 (S): HA 4.331 4.331 4.276 0.055 RESID 314 (S): C 174.789 174.789 174.688 0.101 RESID 314 (S): CA 60.627 60.627 59.916 0.711 RESID 314 (S): CB 63.925 63.925 63.221 0.704 RESID 314 (S): H 10.435 10.435 8.491 1.944 RESID 315 (C): N 125.240 125.240 120.917 4.323 RESID 315 (C): HA 4.698 4.698 4.606 0.092 RESID 315 (C): C 176.852 176.852 174.611 2.241 RESID 315 (C): CA 58.281 58.281 57.868 0.412 RESID 315 (C): CB 32.487 32.487 28.259 4.228 RESID 315 (C): H 9.159 9.159 7.852 1.307 RESID 316 (K): N 127.250 127.250 125.965 1.285 RESID 316 (K): HA 4.005 4.005 4.240 -0.235 RESID 316 (K): C 176.341 176.341 177.420 -1.079 RESID 316 (K): CA 58.026 58.026 57.611 0.415 RESID 316 (K): CB 32.116 32.116 32.291 -0.175 RESID 316 (K): H 8.951 8.951 8.550 0.401 RESID 317 (H): N 121.622 121.622 119.731 1.891 RESID 317 (H): HA 4.367 4.367 4.469 -0.102 RESID 317 (H): C 176.348 176.348 177.221 -0.873 RESID 317 (H): CA 59.351 59.351 59.615 -0.264 RESID 317 (H): CB 31.034 31.034 29.245 1.789 RESID 317 (H): H 8.882 8.882 7.437 1.445 RESID 318 (C): N 115.222 115.222 118.096 -2.874 RESID 318 (C): HA 4.839 4.839 4.265 0.574 RESID 318 (C): C 176.909 176.909 176.066 0.843 RESID 318 (C): CA 58.040 58.040 62.767 -4.727 RESID 318 (C): CB 31.925 31.925 26.251 5.674 RESID 318 (C): H 8.081 8.081 7.836 0.245 RESID 319 (K): N 119.827 119.827 118.611 1.216 RESID 319 (K): HA 3.886 3.886 4.053 -0.167 RESID 319 (K): C 174.670 174.670 178.646 -3.976 RESID 319 (K): CA 57.728 57.728 59.097 -1.369 RESID 319 (K): CB 28.902 28.902 32.472 -3.570 RESID 319 (K): H 7.895 7.895 8.162 -0.267 RESID 320 (D): N 117.610 117.610 118.031 -0.421 RESID 320 (D): HA 4.206 4.206 4.430 -0.224 RESID 320 (D): C 174.861 174.861 177.201 -2.340 RESID 320 (D): CA 54.551 54.551 56.449 -1.898 RESID 320 (D): CB 38.354 38.354 41.119 -2.765 RESID 320 (D): H 8.873 8.873 7.831 1.042 RESID 321 (D): N 118.813 118.813 118.387 0.426 RESID 321 (D): HA 4.595 4.595 4.958 -0.363 RESID 321 (D): C 176.386 176.386 176.717 -0.331 RESID 321 (D): CA 53.781 53.781 53.036 0.745 RESID 321 (D): CB 40.782 40.782 40.697 0.085 RESID 321 (D): H 7.212 7.212 7.995 -0.783 RESID 322 (V): N 122.228 122.228 117.902 4.326 RESID 322 (V): HA 3.866 3.866 3.845 0.021 RESID 322 (V): CA 63.885 63.885 64.468 -0.583 RESID 322 (V): CB 31.385 31.385 31.933 -0.548 RESID 322 (V): H 8.060 8.060 7.788 0.272 RESID 323 (N): N 117.787 117.787 116.013 1.774 RESID 323 (N): HA 4.710 4.710 4.665 0.045 RESID 323 (N): CA 54.065 54.065 53.686 0.379 RESID 323 (N): CB 38.876 38.876 38.299 0.577 RESID 323 (N): H 8.486 8.486 8.370 0.116 RESID 324 (R): N 120.106 120.106 119.998 0.108 RESID 324 (R): HA 4.632 4.632 4.538 0.094 RESID 324 (R): C 175.881 175.881 174.917 0.964 RESID 324 (R): CA 54.488 54.488 55.037 -0.549 RESID 324 (R): CB 32.709 32.709 32.025 0.684 RESID 324 (R): H 7.955 7.955 7.636 0.319 RESID 325 (L): N 123.983 123.983 122.255 1.728 RESID 325 (L): HA 4.422 4.422 4.460 -0.038 RESID 325 (L): C 177.647 177.647 176.408 1.239 RESID 325 (L): CA 54.910 54.910 54.832 0.078 RESID 325 (L): CB 42.720 42.720 43.104 -0.384 RESID 325 (L): H 8.423 8.423 8.231 0.192 RESID 326 (C): N 123.693 123.693 126.277 -2.584 RESID 326 (C): HA 4.474 4.474 4.748 -0.274 RESID 326 (C): C 174.472 174.472 175.477 -1.005 RESID 326 (C): CA 60.503 60.503 57.578 2.925 RESID 326 (C): CB 32.551 32.551 28.148 4.403 RESID 326 (C): H 9.277 9.277 8.650 0.627 RESID 327 (R): N 126.881 126.881 126.044 0.837 RESID 327 (R): HA 4.579 4.579 4.097 0.482 RESID 327 (R): C 175.128 175.128 177.871 -2.743 RESID 327 (R): CA 56.522 56.522 58.669 -2.147 RESID 327 (R): CB 29.116 29.116 30.274 -1.158 RESID 327 (R): H 8.880 8.880 8.690 0.190 RESID 328 (V): N 123.112 123.112 117.418 5.694 RESID 328 (V): HA 4.139 4.139 3.811 0.328 RESID 328 (V): C 176.618 176.618 176.412 0.206 RESID 328 (V): CA 65.790 65.790 64.942 0.848 RESID 328 (V): CB 32.296 32.296 31.861 0.435 RESID 328 (V): H 9.058 9.058 7.968 1.090 RESID 329 (C): N 117.822 117.822 118.941 -1.119 RESID 329 (C): HA 4.975 4.975 4.656 0.319 RESID 329 (C): C 174.466 174.466 173.220 1.246 RESID 329 (C): CA 58.446 58.446 57.241 1.205 RESID 329 (C): CB 31.850 31.850 25.407 6.443 RESID 329 (C): H 8.372 8.372 7.639 0.733 RESID 330 (A): N 130.671 130.671 123.643 7.028 RESID 330 (A): HA 4.575 4.575 4.455 0.120 RESID 330 (A): C 175.000 175.000 175.253 -0.253 RESID 330 (A): CA 50.393 50.393 50.849 -0.455 RESID 330 (A): CB 19.244 19.244 20.589 -1.345 RESID 330 (A): H 7.030 7.030 7.596 -0.566 RESID 331 (C): N 118.585 118.585 119.882 -1.297 RESID 331 (C): HA 3.587 3.587 4.468 -0.881 RESID 331 (C): C 177.953 177.953 177.029 0.924 RESID 331 (C): CA 60.241 60.241 60.210 0.031 RESID 331 (C): CB 30.524 30.524 26.490 4.034 RESID 331 (C): H 7.081 7.081 8.421 -1.340 RESID 332 (H): N 127.546 127.546 127.550 -0.004 RESID 332 (H): HA 4.752 4.752 4.247 0.505 RESID 332 (H): C 174.236 174.236 174.314 -0.078 RESID 332 (H): CA 56.287 56.287 58.359 -2.072 RESID 332 (H): CB 28.769 28.769 30.020 -1.251 RESID 332 (H): H 9.757 9.757 8.926 0.831 RESID 333 (L): N 118.061 118.061 117.613 0.448 RESID 333 (L): HA 4.580 4.580 4.362 0.218 RESID 333 (L): C 177.564 177.564 177.369 0.195 RESID 333 (L): CA 56.046 56.046 53.922 2.124 RESID 333 (L): CB 42.986 42.986 43.391 -0.405 RESID 333 (L): H 8.773 8.773 7.956 0.817 RESID 334 (C): N 118.393 118.393 119.749 -1.356 RESID 334 (C): HA 5.084 5.084 4.169 0.915 RESID 334 (C): C 176.736 176.736 175.930 0.806 RESID 334 (C): CA 58.973 58.973 59.544 -0.571 RESID 334 (C): CB 32.481 32.481 26.269 6.212 RESID 334 (C): H 8.310 8.310 9.176 -0.866 RESID 335 (G): N 115.992 115.992 113.537 2.455 RESID 335 (G): C 172.059 172.059 174.723 -2.664 RESID 335 (G): CA 45.652 45.652 45.578 0.074 RESID 335 (G): H 8.596 8.596 8.283 0.313 RESID 336 (G): N 111.360 111.360 106.468 4.892 RESID 336 (G): C 174.101 174.101 172.580 1.521 RESID 336 (G): CA 44.987 44.987 43.906 1.081 RESID 336 (G): H 9.594 9.594 8.077 1.517 RESID 337 (R): N 118.859 118.859 119.000 -0.141 RESID 337 (R): HA 4.413 4.413 4.615 -0.202 RESID 337 (R): C 177.635 177.635 174.757 2.878 RESID 337 (R): CA 55.364 55.364 55.983 -0.619 RESID 337 (R): CB 31.337 31.337 31.117 0.220 RESID 337 (R): H 8.827 8.827 8.452 0.375 RESID 338 (Q): N 120.950 120.950 121.239 -0.289 RESID 338 (Q): HA 4.376 4.376 4.525 -0.149 RESID 338 (Q): C 176.420 176.420 174.855 1.565 RESID 338 (Q): CA 55.694 55.694 55.093 0.601 RESID 338 (Q): CB 28.096 28.096 31.558 -3.462 RESID 338 (Q): H 9.568 9.568 8.404 1.164 RESID 339 (D): N 117.880 117.880 122.072 -4.192 RESID 339 (D): HA 4.625 4.625 4.401 0.224 RESID 339 (D): CA 55.283 55.283 54.601 0.682 RESID 339 (D): CB 41.092 41.092 39.862 1.230 RESID 339 (D): H 9.681 9.681 8.863 0.818 RESID 340 (P): HA 4.140 4.140 3.966 0.174 RESID 340 (P): C 177.463 177.463 177.739 -0.276 RESID 340 (P): CA 65.883 65.883 64.767 1.116 RESID 340 (P): CB 30.045 30.045 31.737 -1.692 RESID 341 (D): N 115.117 115.117 115.598 -0.481 RESID 341 (D): HA 4.642 4.642 4.419 0.223 RESID 341 (D): C 175.663 175.663 176.811 -1.148 RESID 341 (D): CA 54.735 54.735 55.263 -0.528 RESID 341 (D): CB 39.135 39.135 39.706 -0.571 RESID 341 (D): H 9.176 9.176 8.530 0.646 RESID 342 (K): N 117.582 117.582 117.596 -0.014 RESID 342 (K): HA 4.351 4.351 4.312 0.039 RESID 342 (K): CA 54.496 54.496 55.857 -1.361 RESID 342 (K): CB 33.968 33.968 32.493 1.475 RESID 342 (K): H 8.056 8.056 7.403 0.653 RESID 343 (Q): N 119.535 119.535 118.290 1.245 RESID 343 (Q): HA 4.510 4.510 3.730 0.780 RESID 343 (Q): C 175.176 175.176 175.123 0.053 RESID 343 (Q): CA 54.652 54.652 55.591 -0.939 RESID 343 (Q): CB 29.270 29.270 29.063 0.207 RESID 343 (Q): H 7.174 7.174 6.948 0.226 RESID 344 (L): N 124.836 124.836 125.424 -0.588 RESID 344 (L): HA 4.307 4.307 4.632 -0.325 RESID 344 (L): CA 53.564 53.564 54.155 -0.591 RESID 344 (L): CB 44.381 44.381 43.892 0.489 RESID 344 (L): H 8.215 8.215 8.693 -0.478 RESID 345 (M): N 119.349 119.349 123.406 -4.057 RESID 345 (M): HA 5.433 5.433 5.354 0.079 RESID 345 (M): C 175.462 175.462 175.315 0.147 RESID 345 (M): CA 52.877 52.877 53.904 -1.027 RESID 345 (M): CB 32.312 32.312 36.009 -3.697 RESID 345 (M): H 8.086 8.086 8.295 -0.209 RESID 346 (C): N 124.792 124.792 124.477 0.315 RESID 346 (C): HA 4.751 4.751 4.996 -0.245 RESID 346 (C): C 177.998 177.998 175.861 2.137 RESID 346 (C): CA 60.088 60.088 57.524 2.564 RESID 346 (C): CB 32.345 32.345 30.094 2.251 RESID 346 (C): H 9.088 9.088 8.858 0.230 RESID 347 (D): N 129.440 129.440 127.860 1.580 RESID 347 (D): HA 4.624 4.624 4.669 -0.045 RESID 347 (D): C 174.755 174.755 177.839 -3.084 RESID 347 (D): CA 57.932 57.932 56.693 1.239 RESID 347 (D): CB 41.115 41.115 41.012 0.103 RESID 347 (D): H 9.154 9.154 8.908 0.246 RESID 348 (E): N 124.253 124.253 118.385 5.868 RESID 348 (E): HA 4.895 4.895 4.216 0.679 RESID 348 (E): C 176.439 176.439 177.698 -1.259 RESID 348 (E): CA 58.673 58.673 58.571 0.102 RESID 348 (E): CB 30.510 30.510 30.287 0.223 RESID 348 (E): H 9.615 9.615 8.549 1.066 RESID 349 (C): N 119.153 119.153 115.656 3.497 RESID 349 (C): HA 4.778 4.778 4.680 0.098 RESID 349 (C): CA 60.216 60.216 59.212 1.004 RESID 349 (C): CB 32.008 32.008 28.714 3.294 RESID 349 (C): H 8.522 8.522 7.803 0.719 RESID 350 (D): N 115.218 115.218 119.505 -4.287 RESID 350 (D): HA 4.492 4.492 4.389 0.103 RESID 350 (D): CA 55.086 55.086 55.406 -0.320 RESID 350 (D): CB 41.386 41.386 38.267 3.119 RESID 350 (D): H 7.813 7.813 8.769 -0.956 RESID 351 (M): N 117.029 117.029 115.941 1.088 RESID 351 (M): HA 4.520 4.520 4.754 -0.234 RESID 351 (M): C 173.497 173.497 174.853 -1.356 RESID 351 (M): CA 54.706 54.706 54.271 0.435 RESID 351 (M): CB 34.605 34.605 36.747 -2.142 RESID 351 (M): H 8.162 8.162 7.467 0.695 RESID 352 (A): N 123.068 123.068 122.459 0.609 RESID 352 (A): HA 5.528 5.528 5.534 -0.006 RESID 352 (A): C 177.545 177.545 176.205 1.340 RESID 352 (A): CA 49.943 49.943 50.661 -0.718 RESID 352 (A): CB 22.111 22.111 21.035 1.076 RESID 352 (A): H 8.499 8.499 8.486 0.013 RESID 353 (F): N 116.057 116.057 117.989 -1.932 RESID 353 (F): HA 5.106 5.106 5.024 0.082 RESID 353 (F): C 176.868 176.868 176.423 0.445 RESID 353 (F): CA 56.416 56.416 57.250 -0.834 RESID 353 (F): CB 43.111 43.111 43.198 -0.087 RESID 353 (F): H 9.164 9.164 8.247 0.917 RESID 354 (H): N 124.053 124.053 121.104 2.949 RESID 354 (H): HA 4.650 4.650 4.208 0.442 RESID 354 (H): C 180.505 180.505 176.930 3.575 RESID 354 (H): CA 58.931 58.931 57.771 1.160 RESID 354 (H): CB 31.235 31.235 28.960 2.275 RESID 354 (H): H 9.388 9.388 9.181 0.207 RESID 355 (I): N 115.081 115.081 118.518 -3.437 RESID 355 (I): HA 3.928 3.928 3.710 0.218 RESID 355 (I): C 175.451 175.451 175.719 -0.268 RESID 355 (I): CA 65.726 65.726 63.920 1.806 RESID 355 (I): CB 36.292 36.292 37.102 -0.810 RESID 355 (I): H 8.568 8.568 8.159 0.409 RESID 356 (Y): N 110.787 110.787 113.005 -2.218 RESID 356 (Y): HA 4.801 4.801 4.645 0.156 RESID 356 (Y): C 177.073 177.073 175.703 1.370 RESID 356 (Y): CA 55.362 55.362 57.587 -2.225 RESID 356 (Y): CB 36.767 36.767 38.569 -1.802 RESID 356 (Y): H 6.117 6.117 7.370 -1.253 RESID 357 (C): N 121.584 121.584 118.144 3.440 RESID 357 (C): HA 4.537 4.537 3.797 0.740 RESID 357 (C): C 174.868 174.868 175.235 -0.367 RESID 357 (C): CA 62.349 62.349 59.300 3.049 RESID 357 (C): CB 31.087 31.087 26.570 4.517 RESID 357 (C): H 7.603 7.603 7.147 0.456 RESID 358 (L): N 119.134 119.134 121.381 -2.247 RESID 358 (L): HA 4.040 4.040 4.366 -0.326 RESID 358 (L): CA 55.465 55.465 55.109 0.356 RESID 358 (L): CB 44.020 44.020 42.283 1.737 RESID 358 (L): H 6.387 6.387 7.477 -1.090 RESID 359 (D): N 117.020 117.020 121.435 -4.415 RESID 359 (D): HA 4.985 4.985 4.487 0.498 RESID 359 (D): CA 50.354 50.354 55.661 -5.307 RESID 359 (D): CB 43.465 43.465 38.786 4.679 RESID 359 (D): H 8.167 8.167 8.502 -0.335 RESID 360 (P): HA 5.202 5.202 4.548 0.654 RESID 360 (P): CA 62.131 62.131 62.172 -0.041 RESID 360 (P): CB 33.173 33.173 31.436 1.737 RESID 361 (P): HA 4.462 4.462 4.522 -0.060 RESID 361 (P): C 177.733 177.733 177.325 0.408 RESID 361 (P): CA 63.068 63.068 61.956 1.112 RESID 361 (P): CB 32.301 32.301 32.901 -0.600 RESID 362 (L): N 121.043 121.043 120.986 0.057 RESID 362 (L): HA 4.761 4.761 4.456 0.305 RESID 362 (L): C 177.392 177.392 177.955 -0.563 RESID 362 (L): CA 53.621 53.621 54.539 -0.918 RESID 362 (L): CB 43.759 43.759 42.757 1.002 RESID 362 (L): H 7.798 7.798 8.142 -0.344 RESID 363 (S): N 115.324 115.324 115.798 -0.474 RESID 363 (S): HA 4.377 4.377 4.306 0.071 RESID 363 (S): C 174.070 174.070 174.471 -0.401 RESID 363 (S): CA 59.341 59.341 59.958 -0.617 RESID 363 (S): CB 63.871 63.871 63.560 0.310 RESID 363 (S): H 8.899 8.899 8.528 0.371 RESID 364 (S): N 112.898 112.898 114.840 -1.942 RESID 364 (S): HA 4.451 4.451 4.539 -0.088 RESID 364 (S): C 173.066 173.066 172.839 0.227 RESID 364 (S): CA 56.852 56.852 57.678 -0.826 RESID 364 (S): CB 65.197 65.197 63.759 1.438 RESID 364 (S): H 7.460 7.460 7.691 -0.231 RESID 365 (V): N 123.433 123.433 125.435 -2.002 RESID 365 (V): HA 3.820 3.820 4.453 -0.633 RESID 365 (V): CA 61.613 61.613 59.091 2.522 RESID 365 (V): CB 32.428 32.428 33.186 -0.758 RESID 365 (V): H 8.695 8.695 8.347 0.348 RESID 366 (P): HA 4.457 4.457 4.712 -0.255 RESID 366 (P): C 175.679 175.679 176.357 -0.678 RESID 366 (P): CA 63.224 63.224 62.849 0.374 RESID 366 (P): CB 32.526 32.526 32.403 0.123 RESID 367 (S): N 116.079 116.079 118.676 -2.597 RESID 367 (S): HA 4.456 4.456 4.375 0.081 RESID 367 (S): C 174.796 174.796 175.864 -1.068 RESID 367 (S): CA 58.855 58.855 58.486 0.368 RESID 367 (S): CB 64.091 64.091 64.062 0.029 RESID 367 (S): H 8.648 8.648 8.576 0.072 RESID 368 (E): N 122.642 122.642 121.868 0.774 RESID 368 (E): HA 4.275 4.275 4.234 0.041 RESID 368 (E): CA 57.631 57.631 57.744 -0.113 RESID 368 (E): CB 30.124 30.124 29.999 0.125 RESID 368 (E): H 8.629 8.629 8.662 -0.033 RESID 369 (D): N 120.686 120.686 120.300 0.386 RESID 369 (D): HA 4.332 4.332 4.712 -0.380 RESID 369 (D): CA 57.181 57.181 53.777 3.404 RESID 369 (D): CB 41.404 41.404 40.763 0.641 RESID 369 (D): H 8.614 8.614 8.140 0.474 RESID 370 (E): N 115.631 115.631 122.076 -6.445 RESID 370 (E): HA 4.861 4.861 4.286 0.575 RESID 370 (E): C 175.047 175.047 175.895 -0.848 RESID 370 (E): CA 54.687 54.687 56.451 -1.764 RESID 370 (E): CB 32.837 32.837 30.285 2.552 RESID 370 (E): H 7.823 7.823 8.631 -0.808 RESID 371 (W): N 124.056 124.056 125.044 -0.988 RESID 371 (W): HA 4.311 4.311 4.714 -0.403 RESID 371 (W): C 171.586 171.586 173.491 -1.905 RESID 371 (W): CA 59.845 59.845 56.474 3.371 RESID 371 (W): CB 31.317 31.317 30.503 0.814 RESID 371 (W): H 9.205 9.205 8.544 0.661 RESID 372 (Y): N 122.933 122.933 121.600 1.333 RESID 372 (Y): HA 5.217 5.217 4.098 1.119 RESID 372 (Y): C 173.821 173.821 174.956 -1.135 RESID 372 (Y): CA 54.963 54.963 55.573 -0.610 RESID 372 (Y): CB 41.593 41.593 41.120 0.473 RESID 372 (Y): H 6.907 6.907 7.853 -0.946 RESID 373 (C): N 127.647 127.647 121.526 6.121 RESID 373 (C): HA 3.530 3.530 3.845 -0.315 RESID 373 (C): CA 57.539 57.539 57.200 0.339 RESID 373 (C): CB 30.549 30.549 26.655 3.894 RESID 373 (C): H 9.310 9.310 8.700 0.610 RESID 374 (P): HA 3.987 3.987 4.098 -0.111 RESID 374 (P): C 178.008 178.008 177.647 0.361 RESID 374 (P): CA 65.504 65.504 65.422 0.082 RESID 374 (P): CB 32.293 32.293 31.787 0.506 RESID 375 (E): N 116.759 116.759 118.727 -1.968 RESID 375 (E): HA 4.237 4.237 4.149 0.088 RESID 375 (E): C 177.054 177.054 178.682 -1.628 RESID 375 (E): CA 58.479 58.479 58.813 -0.334 RESID 375 (E): CB 30.939 30.939 29.460 1.478 RESID 375 (E): H 8.111 8.111 8.591 -0.480 RESID 376 (C): N 122.642 122.642 116.536 6.106 RESID 376 (C): HA 4.055 4.055 4.361 -0.306 RESID 376 (C): CA 62.498 62.498 61.290 1.208 RESID 376 (C): CB 31.379 31.379 25.866 5.513 RESID 376 (C): H 8.075 8.075 8.306 -0.231 RESID 377 (R): N 117.680 117.680 118.948 -1.268 RESID 377 (R): HA 3.948 3.948 4.201 -0.253 RESID 377 (R): C 56.425 56.425 176.402 -119.977 RESID 377 (R): CB 30.678 30.678 29.893 0.785 RESID 377 (R): H 7.856 7.856 7.659 0.197 RESID 378 (N): N 119.726 119.726 116.681 3.045 RESID 378 (N): HA 4.695 4.695 4.696 -0.001 RESID 378 (N): C 173.554 173.554 174.845 -1.291 RESID 378 (N): CA 53.204 53.204 52.863 0.341 RESID 378 (N): CB 39.516 39.516 38.003 1.513 RESID 378 (N): H 8.189 8.189 7.996 0.193 N HA C CA CB H RESID 313 (P): ----- -0.027 ----- 0.409 -0.841 ----- RESID 314 (S): 5.421 0.055 0.101 0.711 0.704 1.944 RESID 315 (C): 4.323 0.092 2.241 0.412 4.228 1.307 RESID 316 (K): 1.285 -0.235 -1.079 0.415 -0.175 0.401 RESID 317 (H): 1.891 -0.102 -0.873 -0.264 1.789 1.445 RESID 318 (C): -2.874 0.574 0.843 -4.727 5.674 0.245 RESID 319 (K): 1.216 -0.167 -3.976 -1.369 -3.570 -0.267 RESID 320 (D): -0.421 -0.224 -2.340 -1.898 -2.765 1.042 RESID 321 (D): 0.426 -0.363 -0.331 0.745 0.085 -0.783 RESID 322 (V): 4.326 0.021 ----- -0.583 -0.548 0.272 RESID 323 (N): 1.774 0.045 ----- 0.379 0.577 0.116 RESID 324 (R): 0.108 0.094 0.964 -0.549 0.684 0.319 RESID 325 (L): 1.728 -0.038 1.239 0.078 -0.384 0.192 RESID 326 (C): -2.584 -0.274 -1.005 2.925 4.403 0.627 RESID 327 (R): 0.837 0.482 -2.743 -2.147 -1.158 0.190 RESID 328 (V): 5.694 0.328 0.206 0.848 0.435 1.090 RESID 329 (C): -1.119 0.319 1.246 1.205 6.443 0.733 RESID 330 (A): 7.028 0.120 -0.253 -0.455 -1.345 -0.566 RESID 331 (C): -1.297 -0.881 0.924 0.031 4.034 -1.340 RESID 332 (H): -0.004 0.505 -0.078 -2.072 -1.251 0.831 RESID 333 (L): 0.448 0.218 0.195 2.124 -0.405 0.817 RESID 334 (C): -1.356 0.915 0.806 -0.571 6.212 -0.866 RESID 335 (G): 2.455 ----- -2.664 0.074 ----- 0.313 RESID 336 (G): 4.892 ----- 1.521 1.081 ----- 1.517 RESID 337 (R): -0.141 -0.202 2.878 -0.619 0.220 0.375 RESID 338 (Q): -0.289 -0.149 1.565 0.601 -3.462 1.164 RESID 339 (D): -4.192 0.224 ----- 0.682 1.230 0.818 RESID 340 (P): ----- 0.174 -0.276 1.116 -1.692 ----- RESID 341 (D): -0.481 0.223 -1.148 -0.528 -0.571 0.646 RESID 342 (K): -0.014 0.039 ----- -1.361 1.475 0.653 RESID 343 (Q): 1.245 0.780 0.053 -0.939 0.207 0.226 RESID 344 (L): -0.588 -0.325 ----- -0.591 0.489 -0.478 RESID 345 (M): -4.057 0.079 0.147 -1.027 -3.697 -0.209 RESID 346 (C): 0.315 -0.245 2.137 2.564 2.251 0.230 RESID 347 (D): 1.580 -0.045 -3.084 1.239 0.103 0.246 RESID 348 (E): 5.868 0.679 -1.259 0.102 0.223 1.066 RESID 349 (C): 3.497 0.098 ----- 1.004 3.294 0.719 RESID 350 (D): -4.287 0.103 ----- -0.320 3.119 -0.956 RESID 351 (M): 1.088 -0.234 -1.356 0.435 -2.142 0.695 RESID 352 (A): 0.609 -0.006 1.340 -0.718 1.076 0.013 RESID 353 (F): -1.932 0.082 0.445 -0.834 -0.087 0.917 RESID 354 (H): 2.949 0.442 3.575 1.160 2.275 0.207 RESID 355 (I): -3.437 0.218 -0.268 1.806 -0.810 0.409 RESID 356 (Y): -2.218 0.156 1.370 -2.225 -1.802 -1.253 RESID 357 (C): 3.440 0.740 -0.367 3.049 4.517 0.456 RESID 358 (L): -2.247 -0.326 ----- 0.356 1.737 -1.090 RESID 359 (D): -4.415 0.498 ----- -5.307 4.679 -0.335 RESID 360 (P): ----- 0.654 ----- -0.041 1.737 ----- RESID 361 (P): ----- -0.060 0.408 1.112 -0.600 ----- RESID 362 (L): 0.057 0.305 -0.563 -0.918 1.002 -0.344 RESID 363 (S): -0.474 0.071 -0.401 -0.617 0.310 0.371 RESID 364 (S): -1.942 -0.088 0.227 -0.826 1.438 -0.231 RESID 365 (V): -2.002 -0.633 ----- 2.522 -0.758 0.348 RESID 366 (P): ----- -0.255 -0.678 0.374 0.123 ----- RESID 367 (S): -2.597 0.081 -1.068 0.368 0.029 0.072 RESID 368 (E): 0.774 0.041 ----- -0.113 0.125 -0.033 RESID 369 (D): 0.386 -0.380 ----- 3.404 0.641 0.474 RESID 370 (E): -6.445 0.575 -0.848 -1.764 2.552 -0.808 RESID 371 (W): -0.988 -0.403 -1.905 3.371 0.814 0.661 RESID 372 (Y): 1.333 1.119 -1.135 -0.610 0.473 -0.946 RESID 373 (C): 6.121 -0.315 ----- 0.339 3.894 0.610 RESID 374 (P): ----- -0.111 0.361 0.082 0.506 ----- RESID 375 (E): -1.968 0.088 -1.628 -0.334 1.478 -0.480 RESID 376 (C): 6.106 -0.306 ----- 1.208 5.513 -0.231 RESID 377 (R): -1.268 -0.253 -119.977 ----- 0.785 0.197 RESID 378 (N): 3.045 -0.001 -1.291 0.341 1.513 0.193 DATA CS_STAT_INFO N RMS: 2.955 ppm Count: 61 Average Difference: -0.436 +/- 2.947 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 70 Average Difference: -0.062 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 17.033 ppm Count: 50 Average Difference: 2.556 +/- 17.011 ppm DATA CS_STAT_INFO CA RMS: 1.551 ppm Count: 66 Average Difference: -0.066 +/- 1.562 ppm DATA CS_STAT_INFO CB RMS: 2.442 ppm Count: 64 Average Difference: -0.891 +/- 2.291 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 61 Average Difference: -0.220 +/- 0.706 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 111.516 -1.164 RESID 312 (G): CA 44.546 44.546 44.722 -0.176 RESID 312 (G): H 7.809 7.809 8.361 -0.552 RESID 313 (P): HA 4.433 4.433 4.224 0.209 RESID 313 (P): CA 62.527 62.527 64.225 -1.698 RESID 313 (P): CB 31.680 31.680 31.944 -0.264 RESID 314 (S): N 120.711 120.711 114.208 6.503 RESID 314 (S): HA 4.331 4.331 4.267 0.064 RESID 314 (S): C 174.789 174.789 174.549 0.240 RESID 314 (S): CA 60.627 60.627 60.045 0.582 RESID 314 (S): CB 63.925 63.925 63.206 0.719 RESID 314 (S): H 10.435 10.435 8.414 2.021 RESID 315 (C): N 125.240 125.240 120.105 5.135 RESID 315 (C): HA 4.698 4.698 4.780 -0.082 RESID 315 (C): C 176.852 176.852 173.957 2.895 RESID 315 (C): CA 58.281 58.281 57.781 0.500 RESID 315 (C): CB 32.487 32.487 28.083 4.404 RESID 315 (C): H 9.159 9.159 7.633 1.526 RESID 316 (K): N 127.250 127.250 126.085 1.165 RESID 316 (K): HA 4.005 4.005 4.437 -0.432 RESID 316 (K): C 176.341 176.341 176.911 -0.570 RESID 316 (K): CA 58.026 58.026 56.483 1.542 RESID 316 (K): CB 32.116 32.116 32.406 -0.290 RESID 316 (K): H 8.951 8.951 8.358 0.593 RESID 317 (H): N 121.622 121.622 117.980 3.642 RESID 317 (H): HA 4.367 4.367 4.483 -0.116 RESID 317 (H): C 176.348 176.348 176.404 -0.056 RESID 317 (H): CA 59.351 59.351 58.573 0.778 RESID 317 (H): CB 31.034 31.034 29.935 1.099 RESID 317 (H): H 8.882 8.882 7.531 1.351 RESID 318 (C): N 115.222 115.222 113.553 1.669 RESID 318 (C): HA 4.839 4.839 4.930 -0.091 RESID 318 (C): C 176.909 176.909 175.746 1.163 RESID 318 (C): CA 58.040 58.040 57.059 0.981 RESID 318 (C): CB 31.925 31.925 28.374 3.551 RESID 318 (C): H 8.081 8.081 7.940 0.141 RESID 319 (K): N 119.827 119.827 123.242 -3.415 RESID 319 (K): HA 3.886 3.886 4.004 -0.118 RESID 319 (K): C 174.670 174.670 177.592 -2.922 RESID 319 (K): CA 57.728 57.728 59.755 -2.027 RESID 319 (K): CB 28.902 28.902 32.190 -3.288 RESID 319 (K): H 7.895 7.895 8.149 -0.254 RESID 320 (D): N 117.610 117.610 116.120 1.490 RESID 320 (D): HA 4.206 4.206 4.481 -0.275 RESID 320 (D): C 174.861 174.861 177.062 -2.201 RESID 320 (D): CA 54.551 54.551 55.710 -1.159 RESID 320 (D): CB 38.354 38.354 40.633 -2.279 RESID 320 (D): H 8.873 8.873 8.333 0.540 RESID 321 (D): N 118.813 118.813 120.025 -1.212 RESID 321 (D): HA 4.595 4.595 4.838 -0.243 RESID 321 (D): C 176.386 176.386 175.537 0.849 RESID 321 (D): CA 53.781 53.781 52.970 0.811 RESID 321 (D): CB 40.782 40.782 40.651 0.131 RESID 321 (D): H 7.212 7.212 7.811 -0.599 RESID 322 (V): N 122.228 122.228 121.817 0.411 RESID 322 (V): HA 3.866 3.866 3.713 0.153 RESID 322 (V): CA 63.885 63.885 64.089 -0.204 RESID 322 (V): CB 31.385 31.385 32.348 -0.963 RESID 322 (V): H 8.060 8.060 8.282 -0.222 RESID 323 (N): N 117.787 117.787 115.224 2.563 RESID 323 (N): HA 4.710 4.710 4.538 0.172 RESID 323 (N): CA 54.065 54.065 54.434 -0.370 RESID 323 (N): CB 38.876 38.876 38.216 0.660 RESID 323 (N): H 8.486 8.486 8.311 0.175 RESID 324 (R): N 120.106 120.106 120.230 -0.124 RESID 324 (R): HA 4.632 4.632 4.290 0.342 RESID 324 (R): C 175.881 175.881 175.353 0.528 RESID 324 (R): CA 54.488 54.488 55.705 -1.217 RESID 324 (R): CB 32.709 32.709 31.137 1.571 RESID 324 (R): H 7.955 7.955 7.673 0.282 RESID 325 (L): N 123.983 123.983 121.788 2.195 RESID 325 (L): HA 4.422 4.422 4.369 0.053 RESID 325 (L): C 177.647 177.647 176.531 1.116 RESID 325 (L): CA 54.910 54.910 55.443 -0.533 RESID 325 (L): CB 42.720 42.720 42.721 -0.001 RESID 325 (L): H 8.423 8.423 8.090 0.333 RESID 326 (C): N 123.693 123.693 126.651 -2.958 RESID 326 (C): HA 4.474 4.474 4.747 -0.273 RESID 326 (C): C 174.472 174.472 175.139 -0.667 RESID 326 (C): CA 60.503 60.503 57.719 2.784 RESID 326 (C): CB 32.551 32.551 28.023 4.528 RESID 326 (C): H 9.277 9.277 8.868 0.409 RESID 327 (R): N 126.881 126.881 126.156 0.725 RESID 327 (R): HA 4.579 4.579 4.087 0.492 RESID 327 (R): C 175.128 175.128 177.832 -2.704 RESID 327 (R): CA 56.522 56.522 58.407 -1.885 RESID 327 (R): CB 29.116 29.116 30.338 -1.222 RESID 327 (R): H 8.880 8.880 8.734 0.146 RESID 328 (V): N 123.112 123.112 117.432 5.680 RESID 328 (V): HA 4.139 4.139 3.753 0.386 RESID 328 (V): C 176.618 176.618 176.443 0.175 RESID 328 (V): CA 65.790 65.790 64.900 0.891 RESID 328 (V): CB 32.296 32.296 32.174 0.122 RESID 328 (V): H 9.058 9.058 7.866 1.192 RESID 329 (C): N 117.822 117.822 118.557 -0.735 RESID 329 (C): HA 4.975 4.975 4.536 0.439 RESID 329 (C): C 174.466 174.466 173.229 1.237 RESID 329 (C): CA 58.446 58.446 57.442 1.004 RESID 329 (C): CB 31.850 31.850 24.955 6.895 RESID 329 (C): H 8.372 8.372 7.683 0.689 RESID 330 (A): N 130.671 130.671 122.198 8.473 RESID 330 (A): HA 4.575 4.575 4.491 0.084 RESID 330 (A): C 175.000 175.000 175.001 -0.001 RESID 330 (A): CA 50.393 50.393 50.645 -0.252 RESID 330 (A): CB 19.244 19.244 21.217 -1.973 RESID 330 (A): H 7.030 7.030 7.480 -0.450 RESID 331 (C): N 118.585 118.585 120.739 -2.154 RESID 331 (C): HA 3.587 3.587 4.706 -1.119 RESID 331 (C): C 177.953 177.953 175.675 2.278 RESID 331 (C): CA 60.241 60.241 59.056 1.185 RESID 331 (C): CB 30.524 30.524 27.064 3.459 RESID 331 (C): H 7.081 7.081 8.623 -1.542 RESID 332 (H): N 127.546 127.546 127.664 -0.118 RESID 332 (H): HA 4.752 4.752 4.217 0.535 RESID 332 (H): C 174.236 174.236 176.298 -2.062 RESID 332 (H): CA 56.287 56.287 58.684 -2.397 RESID 332 (H): CB 28.769 28.769 30.028 -1.259 RESID 332 (H): H 9.757 9.757 8.804 0.953 RESID 333 (L): N 118.061 118.061 116.799 1.262 RESID 333 (L): HA 4.580 4.580 3.785 0.795 RESID 333 (L): C 177.564 177.564 176.835 0.729 RESID 333 (L): CA 56.046 56.046 56.047 -0.001 RESID 333 (L): CB 42.986 42.986 42.327 0.659 RESID 333 (L): H 8.773 8.773 7.797 0.976 RESID 334 (C): N 118.393 118.393 115.141 3.252 RESID 334 (C): HA 5.084 5.084 4.711 0.373 RESID 334 (C): C 176.736 176.736 175.783 0.953 RESID 334 (C): CA 58.973 58.973 56.842 2.131 RESID 334 (C): CB 32.481 32.481 28.980 3.501 RESID 334 (C): H 8.310 8.310 7.718 0.592 RESID 335 (G): N 115.992 115.992 110.343 5.649 RESID 335 (G): C 172.059 172.059 175.196 -3.137 RESID 335 (G): CA 45.652 45.652 46.600 -0.948 RESID 335 (G): H 8.596 8.596 8.812 -0.216 RESID 336 (G): N 111.360 111.360 107.494 3.866 RESID 336 (G): C 174.101 174.101 173.294 0.807 RESID 336 (G): CA 44.987 44.987 44.687 0.300 RESID 336 (G): H 9.594 9.594 7.728 1.866 RESID 337 (R): N 118.859 118.859 121.965 -3.106 RESID 337 (R): HA 4.413 4.413 4.738 -0.325 RESID 337 (R): C 177.635 177.635 174.584 3.051 RESID 337 (R): CA 55.364 55.364 55.907 -0.543 RESID 337 (R): CB 31.337 31.337 31.326 0.011 RESID 337 (R): H 8.827 8.827 8.382 0.445 RESID 338 (Q): N 120.950 120.950 124.224 -3.274 RESID 338 (Q): HA 4.376 4.376 4.481 -0.105 RESID 338 (Q): C 176.420 176.420 174.989 1.431 RESID 338 (Q): CA 55.694 55.694 55.239 0.455 RESID 338 (Q): CB 28.096 28.096 30.506 -2.410 RESID 338 (Q): H 9.568 9.568 8.705 0.863 RESID 339 (D): N 117.880 117.880 122.299 -4.419 RESID 339 (D): HA 4.625 4.625 4.412 0.213 RESID 339 (D): CA 55.283 55.283 54.337 0.946 RESID 339 (D): CB 41.092 41.092 39.626 1.466 RESID 339 (D): H 9.681 9.681 8.810 0.871 RESID 340 (P): HA 4.140 4.140 4.172 -0.032 RESID 340 (P): C 177.463 177.463 177.931 -0.468 RESID 340 (P): CA 65.883 65.883 64.990 0.893 RESID 340 (P): CB 30.045 30.045 31.709 -1.664 RESID 341 (D): N 115.117 115.117 115.582 -0.465 RESID 341 (D): HA 4.642 4.642 4.412 0.230 RESID 341 (D): C 175.663 175.663 176.942 -1.279 RESID 341 (D): CA 54.735 54.735 55.544 -0.809 RESID 341 (D): CB 39.135 39.135 39.706 -0.571 RESID 341 (D): H 9.176 9.176 8.649 0.527 RESID 342 (K): N 117.582 117.582 116.977 0.605 RESID 342 (K): HA 4.351 4.351 4.314 0.037 RESID 342 (K): CA 54.496 54.496 55.893 -1.397 RESID 342 (K): CB 33.968 33.968 32.815 1.153 RESID 342 (K): H 8.056 8.056 7.485 0.571 RESID 343 (Q): N 119.535 119.535 118.983 0.552 RESID 343 (Q): HA 4.510 4.510 3.872 0.638 RESID 343 (Q): C 175.176 175.176 175.103 0.073 RESID 343 (Q): CA 54.652 54.652 55.003 -0.351 RESID 343 (Q): CB 29.270 29.270 28.996 0.274 RESID 343 (Q): H 7.174 7.174 7.073 0.101 RESID 344 (L): N 124.836 124.836 125.417 -0.581 RESID 344 (L): HA 4.307 4.307 4.507 -0.200 RESID 344 (L): CA 53.564 53.564 53.928 -0.364 RESID 344 (L): CB 44.381 44.381 43.057 1.324 RESID 344 (L): H 8.215 8.215 8.553 -0.338 RESID 345 (M): N 119.349 119.349 120.702 -1.353 RESID 345 (M): HA 5.433 5.433 5.161 0.272 RESID 345 (M): C 175.462 175.462 175.876 -0.414 RESID 345 (M): CA 52.877 52.877 52.740 0.137 RESID 345 (M): CB 32.312 32.312 33.725 -1.413 RESID 345 (M): H 8.086 8.086 8.313 -0.227 RESID 346 (C): N 124.792 124.792 124.742 0.050 RESID 346 (C): HA 4.751 4.751 4.463 0.288 RESID 346 (C): C 177.998 177.998 176.278 1.720 RESID 346 (C): CA 60.088 60.088 59.126 0.962 RESID 346 (C): CB 32.345 32.345 28.482 3.863 RESID 346 (C): H 9.088 9.088 9.140 -0.052 RESID 347 (D): N 129.440 129.440 128.081 1.359 RESID 347 (D): HA 4.624 4.624 4.416 0.208 RESID 347 (D): C 174.755 174.755 177.570 -2.815 RESID 347 (D): CA 57.932 57.932 56.817 1.115 RESID 347 (D): CB 41.115 41.115 40.998 0.117 RESID 347 (D): H 9.154 9.154 8.398 0.756 RESID 348 (E): N 124.253 124.253 117.854 6.399 RESID 348 (E): HA 4.895 4.895 4.265 0.630 RESID 348 (E): C 176.439 176.439 177.347 -0.908 RESID 348 (E): CA 58.673 58.673 58.312 0.361 RESID 348 (E): CB 30.510 30.510 30.410 0.100 RESID 348 (E): H 9.615 9.615 8.891 0.724 RESID 349 (C): N 119.153 119.153 116.439 2.714 RESID 349 (C): HA 4.778 4.778 4.765 0.013 RESID 349 (C): CA 60.216 60.216 58.670 1.546 RESID 349 (C): CB 32.008 32.008 28.495 3.513 RESID 349 (C): H 8.522 8.522 7.703 0.819 RESID 350 (D): N 115.218 115.218 118.449 -3.231 RESID 350 (D): HA 4.492 4.492 4.392 0.100 RESID 350 (D): CA 55.086 55.086 55.667 -0.581 RESID 350 (D): CB 41.386 41.386 38.472 2.914 RESID 350 (D): H 7.813 7.813 8.849 -1.036 RESID 351 (M): N 117.029 117.029 116.842 0.187 RESID 351 (M): HA 4.520 4.520 4.772 -0.252 RESID 351 (M): C 173.497 173.497 174.865 -1.368 RESID 351 (M): CA 54.706 54.706 54.594 0.112 RESID 351 (M): CB 34.605 34.605 37.282 -2.677 RESID 351 (M): H 8.162 8.162 7.510 0.652 RESID 352 (A): N 123.068 123.068 123.419 -0.351 RESID 352 (A): HA 5.528 5.528 5.594 -0.066 RESID 352 (A): C 177.545 177.545 176.548 0.997 RESID 352 (A): CA 49.943 49.943 51.047 -1.104 RESID 352 (A): CB 22.111 22.111 20.714 1.397 RESID 352 (A): H 8.499 8.499 8.890 -0.391 RESID 353 (F): N 116.057 116.057 119.647 -3.590 RESID 353 (F): HA 5.106 5.106 4.955 0.151 RESID 353 (F): C 176.868 176.868 176.594 0.274 RESID 353 (F): CA 56.416 56.416 57.329 -0.913 RESID 353 (F): CB 43.111 43.111 43.784 -0.673 RESID 353 (F): H 9.164 9.164 8.263 0.901 RESID 354 (H): N 124.053 124.053 121.696 2.357 RESID 354 (H): HA 4.650 4.650 4.250 0.400 RESID 354 (H): C 180.505 180.505 176.941 3.564 RESID 354 (H): CA 58.931 58.931 57.411 1.520 RESID 354 (H): CB 31.235 31.235 29.598 1.637 RESID 354 (H): H 9.388 9.388 8.994 0.394 RESID 355 (I): N 115.081 115.081 117.175 -2.094 RESID 355 (I): HA 3.928 3.928 3.670 0.258 RESID 355 (I): C 175.451 175.451 175.946 -0.495 RESID 355 (I): CA 65.726 65.726 63.925 1.801 RESID 355 (I): CB 36.292 36.292 36.752 -0.459 RESID 355 (I): H 8.568 8.568 8.132 0.436 RESID 356 (Y): N 110.787 110.787 113.104 -2.317 RESID 356 (Y): HA 4.801 4.801 4.677 0.124 RESID 356 (Y): C 177.073 177.073 175.485 1.588 RESID 356 (Y): CA 55.362 55.362 57.354 -1.992 RESID 356 (Y): CB 36.767 36.767 38.904 -2.137 RESID 356 (Y): H 6.117 6.117 7.474 -1.357 RESID 357 (C): N 121.584 121.584 117.230 4.354 RESID 357 (C): HA 4.537 4.537 3.550 0.987 RESID 357 (C): C 174.868 174.868 175.376 -0.508 RESID 357 (C): CA 62.349 62.349 59.576 2.773 RESID 357 (C): CB 31.087 31.087 25.764 5.323 RESID 357 (C): H 7.603 7.603 7.248 0.355 RESID 358 (L): N 119.134 119.134 120.617 -1.483 RESID 358 (L): HA 4.040 4.040 4.222 -0.182 RESID 358 (L): CA 55.465 55.465 55.044 0.422 RESID 358 (L): CB 44.020 44.020 42.128 1.892 RESID 358 (L): H 6.387 6.387 7.264 -0.877 RESID 359 (D): N 117.020 117.020 121.739 -4.719 RESID 359 (D): HA 4.985 4.985 4.474 0.511 RESID 359 (D): CA 50.354 50.354 56.418 -6.064 RESID 359 (D): CB 43.465 43.465 40.004 3.461 RESID 359 (D): H 8.167 8.167 8.466 -0.299 RESID 360 (P): HA 5.202 5.202 4.522 0.680 RESID 360 (P): CA 62.131 62.131 62.129 0.002 RESID 360 (P): CB 33.173 33.173 31.062 2.111 RESID 361 (P): HA 4.462 4.462 4.544 -0.082 RESID 361 (P): C 177.733 177.733 177.135 0.598 RESID 361 (P): CA 63.068 63.068 61.950 1.117 RESID 361 (P): CB 32.301 32.301 32.746 -0.445 RESID 362 (L): N 121.043 121.043 120.838 0.205 RESID 362 (L): HA 4.761 4.761 4.416 0.345 RESID 362 (L): C 177.392 177.392 178.068 -0.676 RESID 362 (L): CA 53.621 53.621 55.045 -1.424 RESID 362 (L): CB 43.759 43.759 42.042 1.716 RESID 362 (L): H 7.798 7.798 8.298 -0.500 RESID 363 (S): N 115.324 115.324 116.922 -1.598 RESID 363 (S): HA 4.377 4.377 4.361 0.016 RESID 363 (S): C 174.070 174.070 174.261 -0.191 RESID 363 (S): CA 59.341 59.341 60.020 -0.679 RESID 363 (S): CB 63.871 63.871 63.542 0.329 RESID 363 (S): H 8.899 8.899 8.590 0.309 RESID 364 (S): N 112.898 112.898 115.187 -2.289 RESID 364 (S): HA 4.451 4.451 4.662 -0.211 RESID 364 (S): C 173.066 173.066 172.507 0.559 RESID 364 (S): CA 56.852 56.852 57.655 -0.803 RESID 364 (S): CB 65.197 65.197 65.505 -0.308 RESID 364 (S): H 7.460 7.460 7.595 -0.135 RESID 365 (V): N 123.433 123.433 122.950 0.483 RESID 365 (V): HA 3.820 3.820 4.363 -0.543 RESID 365 (V): CA 61.613 61.613 59.963 1.650 RESID 365 (V): CB 32.428 32.428 32.531 -0.103 RESID 365 (V): H 8.695 8.695 8.256 0.439 RESID 366 (P): HA 4.457 4.457 4.684 -0.227 RESID 366 (P): C 175.679 175.679 176.199 -0.520 RESID 366 (P): CA 63.224 63.224 62.906 0.318 RESID 366 (P): CB 32.526 32.526 32.565 -0.039 RESID 367 (S): N 116.079 116.079 118.700 -2.621 RESID 367 (S): HA 4.456 4.456 4.388 0.068 RESID 367 (S): C 174.796 174.796 175.850 -1.054 RESID 367 (S): CA 58.855 58.855 58.634 0.221 RESID 367 (S): CB 64.091 64.091 64.028 0.062 RESID 367 (S): H 8.648 8.648 8.489 0.159 RESID 368 (E): N 122.642 122.642 122.079 0.563 RESID 368 (E): HA 4.275 4.275 4.196 0.079 RESID 368 (E): CA 57.631 57.631 57.632 -0.001 RESID 368 (E): CB 30.124 30.124 30.123 0.001 RESID 368 (E): H 8.629 8.629 8.676 -0.047 RESID 369 (D): N 120.686 120.686 120.461 0.225 RESID 369 (D): HA 4.332 4.332 4.813 -0.481 RESID 369 (D): CA 57.181 57.181 53.566 3.615 RESID 369 (D): CB 41.404 41.404 41.272 0.132 RESID 369 (D): H 8.614 8.614 8.072 0.542 RESID 370 (E): N 115.631 115.631 122.058 -6.427 RESID 370 (E): HA 4.861 4.861 4.279 0.582 RESID 370 (E): C 175.047 175.047 175.967 -0.920 RESID 370 (E): CA 54.687 54.687 56.532 -1.845 RESID 370 (E): CB 32.837 32.837 30.229 2.608 RESID 370 (E): H 7.823 7.823 8.642 -0.819 RESID 371 (W): N 124.056 124.056 125.684 -1.628 RESID 371 (W): HA 4.311 4.311 4.760 -0.449 RESID 371 (W): C 171.586 171.586 173.965 -2.379 RESID 371 (W): CA 59.845 59.845 56.500 3.345 RESID 371 (W): CB 31.317 31.317 30.225 1.092 RESID 371 (W): H 9.205 9.205 8.426 0.779 RESID 372 (Y): N 122.933 122.933 125.913 -2.980 RESID 372 (Y): HA 5.217 5.217 4.068 1.149 RESID 372 (Y): C 173.821 173.821 174.899 -1.078 RESID 372 (Y): CA 54.963 54.963 55.723 -0.760 RESID 372 (Y): CB 41.593 41.593 40.066 1.527 RESID 372 (Y): H 6.907 6.907 7.947 -1.040 RESID 373 (C): N 127.647 127.647 121.436 6.211 RESID 373 (C): HA 3.530 3.530 3.666 -0.136 RESID 373 (C): CA 57.539 57.539 54.411 3.128 RESID 373 (C): CB 30.549 30.549 27.178 3.371 RESID 373 (C): H 9.310 9.310 7.983 1.327 RESID 374 (P): HA 3.987 3.987 4.045 -0.058 RESID 374 (P): C 178.008 178.008 178.245 -0.237 RESID 374 (P): CA 65.504 65.504 64.958 0.546 RESID 374 (P): CB 32.293 32.293 31.697 0.596 RESID 375 (E): N 116.759 116.759 118.446 -1.687 RESID 375 (E): HA 4.237 4.237 4.120 0.117 RESID 375 (E): C 177.054 177.054 178.601 -1.547 RESID 375 (E): CA 58.479 58.479 59.062 -0.583 RESID 375 (E): CB 30.939 30.939 29.314 1.625 RESID 375 (E): H 8.111 8.111 8.169 -0.058 RESID 376 (C): N 122.642 122.642 114.076 8.566 RESID 376 (C): HA 4.055 4.055 4.551 -0.496 RESID 376 (C): CA 62.498 62.498 59.522 2.976 RESID 376 (C): CB 31.379 31.379 26.548 4.831 RESID 376 (C): H 8.075 8.075 7.616 0.459 RESID 377 (R): N 117.680 117.680 121.138 -3.458 RESID 377 (R): HA 3.948 3.948 4.048 -0.100 RESID 377 (R): C 56.425 56.425 177.996 -121.571 RESID 377 (R): CB 30.678 30.678 29.237 1.441 RESID 377 (R): H 7.856 7.856 7.473 0.383 RESID 378 (N): N 119.726 119.726 116.995 2.731 RESID 378 (N): HA 4.695 4.695 4.516 0.179 RESID 378 (N): C 173.554 173.554 175.756 -2.202 RESID 378 (N): CA 53.204 53.204 54.532 -1.328 RESID 378 (N): CB 39.516 39.516 38.065 1.451 RESID 378 (N): H 8.189 8.189 7.806 0.383 N HA C CA CB H RESID 313 (P): ----- 0.209 ----- -1.698 -0.264 ----- RESID 314 (S): 6.503 0.064 0.240 0.582 0.719 2.021 RESID 315 (C): 5.135 -0.082 2.895 0.500 4.404 1.526 RESID 316 (K): 1.165 -0.432 -0.570 1.542 -0.290 0.593 RESID 317 (H): 3.642 -0.116 -0.056 0.778 1.099 1.351 RESID 318 (C): 1.669 -0.091 1.163 0.981 3.551 0.141 RESID 319 (K): -3.415 -0.118 -2.922 -2.027 -3.288 -0.254 RESID 320 (D): 1.490 -0.275 -2.201 -1.159 -2.279 0.540 RESID 321 (D): -1.212 -0.243 0.849 0.811 0.131 -0.599 RESID 322 (V): 0.411 0.153 ----- -0.204 -0.963 -0.222 RESID 323 (N): 2.563 0.172 ----- -0.370 0.660 0.175 RESID 324 (R): -0.124 0.342 0.528 -1.217 1.571 0.282 RESID 325 (L): 2.195 0.053 1.116 -0.533 -0.001 0.333 RESID 326 (C): -2.958 -0.273 -0.667 2.784 4.528 0.409 RESID 327 (R): 0.725 0.492 -2.704 -1.885 -1.222 0.146 RESID 328 (V): 5.680 0.386 0.175 0.891 0.122 1.192 RESID 329 (C): -0.735 0.439 1.237 1.004 6.895 0.689 RESID 330 (A): 8.473 0.084 -0.001 -0.252 -1.973 -0.450 RESID 331 (C): -2.154 -1.119 2.278 1.185 3.459 -1.542 RESID 332 (H): -0.118 0.535 -2.062 -2.397 -1.259 0.953 RESID 333 (L): 1.262 0.795 0.729 -0.001 0.659 0.976 RESID 334 (C): 3.252 0.373 0.953 2.131 3.501 0.592 RESID 335 (G): 5.649 ----- -3.137 -0.948 ----- -0.216 RESID 336 (G): 3.866 ----- 0.807 0.300 ----- 1.866 RESID 337 (R): -3.106 -0.325 3.051 -0.543 0.011 0.445 RESID 338 (Q): -3.274 -0.105 1.431 0.455 -2.410 0.863 RESID 339 (D): -4.419 0.213 ----- 0.946 1.466 0.871 RESID 340 (P): ----- -0.032 -0.468 0.893 -1.664 ----- RESID 341 (D): -0.465 0.230 -1.279 -0.809 -0.571 0.527 RESID 342 (K): 0.605 0.037 ----- -1.397 1.153 0.571 RESID 343 (Q): 0.552 0.638 0.073 -0.351 0.274 0.101 RESID 344 (L): -0.581 -0.200 ----- -0.364 1.324 -0.338 RESID 345 (M): -1.353 0.272 -0.414 0.137 -1.413 -0.227 RESID 346 (C): 0.050 0.288 1.720 0.962 3.863 -0.052 RESID 347 (D): 1.359 0.208 -2.815 1.115 0.117 0.756 RESID 348 (E): 6.399 0.630 -0.908 0.361 0.100 0.724 RESID 349 (C): 2.714 0.013 ----- 1.546 3.513 0.819 RESID 350 (D): -3.231 0.100 ----- -0.581 2.914 -1.036 RESID 351 (M): 0.187 -0.252 -1.368 0.112 -2.677 0.652 RESID 352 (A): -0.351 -0.066 0.997 -1.104 1.397 -0.391 RESID 353 (F): -3.590 0.151 0.274 -0.913 -0.673 0.901 RESID 354 (H): 2.357 0.400 3.564 1.520 1.637 0.394 RESID 355 (I): -2.094 0.258 -0.495 1.801 -0.459 0.436 RESID 356 (Y): -2.317 0.124 1.588 -1.992 -2.137 -1.357 RESID 357 (C): 4.354 0.987 -0.508 2.773 5.323 0.355 RESID 358 (L): -1.483 -0.182 ----- 0.422 1.892 -0.877 RESID 359 (D): -4.719 0.511 ----- -6.064 3.461 -0.299 RESID 360 (P): ----- 0.680 ----- 0.002 2.111 ----- RESID 361 (P): ----- -0.082 0.598 1.117 -0.445 ----- RESID 362 (L): 0.205 0.345 -0.676 -1.424 1.716 -0.500 RESID 363 (S): -1.598 0.016 -0.191 -0.679 0.329 0.309 RESID 364 (S): -2.289 -0.211 0.559 -0.803 -0.308 -0.135 RESID 365 (V): 0.483 -0.543 ----- 1.650 -0.103 0.439 RESID 366 (P): ----- -0.227 -0.520 0.318 -0.039 ----- RESID 367 (S): -2.621 0.068 -1.054 0.221 0.062 0.159 RESID 368 (E): 0.563 0.079 ----- -0.001 0.001 -0.047 RESID 369 (D): 0.225 -0.481 ----- 3.615 0.132 0.542 RESID 370 (E): -6.427 0.582 -0.920 -1.845 2.608 -0.819 RESID 371 (W): -1.628 -0.449 -2.379 3.345 1.092 0.779 RESID 372 (Y): -2.980 1.149 -1.078 -0.760 1.527 -1.040 RESID 373 (C): 6.211 -0.136 ----- 3.128 3.371 1.327 RESID 374 (P): ----- -0.058 -0.237 0.546 0.596 ----- RESID 375 (E): -1.687 0.117 -1.547 -0.583 1.625 -0.058 RESID 376 (C): 8.566 -0.496 ----- 2.976 4.831 0.459 RESID 377 (R): -3.458 -0.100 -121.571 ----- 1.441 0.383 RESID 378 (N): 2.731 0.179 -2.202 -1.328 1.451 0.383 DATA CS_STAT_INFO N RMS: 3.313 ppm Count: 61 Average Difference: -0.421 +/- 3.314 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 70 Average Difference: -0.103 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 17.261 ppm Count: 50 Average Difference: 2.563 +/- 17.243 ppm DATA CS_STAT_INFO CA RMS: 1.577 ppm Count: 66 Average Difference: -0.137 +/- 1.584 ppm DATA CS_STAT_INFO CB RMS: 2.258 ppm Count: 64 Average Difference: -0.909 +/- 2.083 ppm DATA CS_STAT_INFO HN RMS: 0.765 ppm Count: 61 Average Difference: -0.262 +/- 0.725 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 112.149 -1.797 RESID 312 (G): CA 44.546 44.546 44.328 0.218 RESID 312 (G): H 7.809 7.809 8.310 -0.501 RESID 313 (P): HA 4.433 4.433 4.609 -0.176 RESID 313 (P): CA 62.527 62.527 62.189 0.338 RESID 313 (P): CB 31.680 31.680 32.910 -1.230 RESID 314 (S): N 120.711 120.711 115.663 5.048 RESID 314 (S): HA 4.331 4.331 4.280 0.050 RESID 314 (S): C 174.789 174.789 174.753 0.036 RESID 314 (S): CA 60.627 60.627 59.924 0.703 RESID 314 (S): CB 63.925 63.925 63.669 0.256 RESID 314 (S): H 10.435 10.435 8.544 1.891 RESID 315 (C): N 125.240 125.240 118.321 6.919 RESID 315 (C): HA 4.698 4.698 4.722 -0.024 RESID 315 (C): C 176.852 176.852 174.489 2.363 RESID 315 (C): CA 58.281 58.281 57.117 1.164 RESID 315 (C): CB 32.487 32.487 30.473 2.014 RESID 315 (C): H 9.159 9.159 8.075 1.084 RESID 316 (K): N 127.250 127.250 121.919 5.331 RESID 316 (K): HA 4.005 4.005 4.154 -0.149 RESID 316 (K): C 176.341 176.341 177.352 -1.011 RESID 316 (K): CA 58.026 58.026 58.178 -0.152 RESID 316 (K): CB 32.116 32.116 32.421 -0.305 RESID 316 (K): H 8.951 8.951 8.470 0.481 RESID 317 (H): N 121.622 121.622 116.852 4.770 RESID 317 (H): HA 4.367 4.367 4.570 -0.203 RESID 317 (H): C 176.348 176.348 177.028 -0.680 RESID 317 (H): CA 59.351 59.351 58.846 0.505 RESID 317 (H): CB 31.034 31.034 29.126 1.908 RESID 317 (H): H 8.882 8.882 7.875 1.007 RESID 318 (C): N 115.222 115.222 115.961 -0.739 RESID 318 (C): HA 4.839 4.839 4.459 0.380 RESID 318 (C): C 176.909 176.909 176.138 0.771 RESID 318 (C): CA 58.040 58.040 60.065 -2.025 RESID 318 (C): CB 31.925 31.925 26.387 5.538 RESID 318 (C): H 8.081 8.081 7.887 0.194 RESID 319 (K): N 119.827 119.827 121.089 -1.262 RESID 319 (K): HA 3.886 3.886 3.958 -0.072 RESID 319 (K): C 174.670 174.670 178.781 -4.111 RESID 319 (K): CA 57.728 57.728 59.468 -1.740 RESID 319 (K): CB 28.902 28.902 32.144 -3.242 RESID 319 (K): H 7.895 7.895 7.940 -0.045 RESID 320 (D): N 117.610 117.610 117.693 -0.083 RESID 320 (D): HA 4.206 4.206 4.467 -0.261 RESID 320 (D): C 174.861 174.861 177.284 -2.423 RESID 320 (D): CA 54.551 54.551 56.362 -1.811 RESID 320 (D): CB 38.354 38.354 41.032 -2.678 RESID 320 (D): H 8.873 8.873 7.784 1.089 RESID 321 (D): N 118.813 118.813 118.727 0.086 RESID 321 (D): HA 4.595 4.595 4.921 -0.326 RESID 321 (D): C 176.386 176.386 176.209 0.177 RESID 321 (D): CA 53.781 53.781 52.858 0.923 RESID 321 (D): CB 40.782 40.782 40.343 0.439 RESID 321 (D): H 7.212 7.212 7.671 -0.459 RESID 322 (V): N 122.228 122.228 120.640 1.588 RESID 322 (V): HA 3.866 3.866 3.679 0.187 RESID 322 (V): CA 63.885 63.885 65.724 -1.839 RESID 322 (V): CB 31.385 31.385 32.036 -0.651 RESID 322 (V): H 8.060 8.060 7.772 0.288 RESID 323 (N): N 117.787 117.787 115.843 1.944 RESID 323 (N): HA 4.710 4.710 4.502 0.208 RESID 323 (N): CA 54.065 54.065 54.334 -0.269 RESID 323 (N): CB 38.876 38.876 38.437 0.439 RESID 323 (N): H 8.486 8.486 8.343 0.143 RESID 324 (R): N 120.106 120.106 121.259 -1.153 RESID 324 (R): HA 4.632 4.632 4.333 0.299 RESID 324 (R): C 175.881 175.881 175.386 0.495 RESID 324 (R): CA 54.488 54.488 55.891 -1.403 RESID 324 (R): CB 32.709 32.709 31.293 1.416 RESID 324 (R): H 7.955 7.955 7.598 0.357 RESID 325 (L): N 123.983 123.983 123.799 0.184 RESID 325 (L): HA 4.422 4.422 4.386 0.036 RESID 325 (L): C 177.647 177.647 176.537 1.110 RESID 325 (L): CA 54.910 54.910 55.379 -0.469 RESID 325 (L): CB 42.720 42.720 43.193 -0.473 RESID 325 (L): H 8.423 8.423 8.187 0.236 RESID 326 (C): N 123.693 123.693 126.828 -3.135 RESID 326 (C): HA 4.474 4.474 4.752 -0.278 RESID 326 (C): C 174.472 174.472 175.645 -1.173 RESID 326 (C): CA 60.503 60.503 57.698 2.805 RESID 326 (C): CB 32.551 32.551 27.581 4.971 RESID 326 (C): H 9.277 9.277 8.757 0.520 RESID 327 (R): N 126.881 126.881 126.651 0.230 RESID 327 (R): HA 4.579 4.579 4.180 0.399 RESID 327 (R): C 175.128 175.128 177.944 -2.816 RESID 327 (R): CA 56.522 56.522 58.414 -1.892 RESID 327 (R): CB 29.116 29.116 30.373 -1.257 RESID 327 (R): H 8.880 8.880 8.785 0.095 RESID 328 (V): N 123.112 123.112 117.549 5.563 RESID 328 (V): HA 4.139 4.139 3.779 0.360 RESID 328 (V): C 176.618 176.618 176.504 0.114 RESID 328 (V): CA 65.790 65.790 64.655 1.135 RESID 328 (V): CB 32.296 32.296 32.207 0.089 RESID 328 (V): H 9.058 9.058 8.029 1.029 RESID 329 (C): N 117.822 117.822 117.107 0.715 RESID 329 (C): HA 4.975 4.975 4.731 0.244 RESID 329 (C): C 174.466 174.466 173.630 0.836 RESID 329 (C): CA 58.446 58.446 56.308 2.138 RESID 329 (C): CB 31.850 31.850 25.757 6.093 RESID 329 (C): H 8.372 8.372 7.682 0.690 RESID 330 (A): N 130.671 130.671 124.433 6.238 RESID 330 (A): HA 4.575 4.575 4.575 0.000 RESID 330 (A): C 175.000 175.000 175.091 -0.091 RESID 330 (A): CA 50.393 50.393 51.202 -0.808 RESID 330 (A): CB 19.244 19.244 20.961 -1.717 RESID 330 (A): H 7.030 7.030 7.650 -0.620 RESID 331 (C): N 118.585 118.585 119.382 -0.797 RESID 331 (C): HA 3.587 3.587 4.516 -0.929 RESID 331 (C): C 177.953 177.953 176.533 1.420 RESID 331 (C): CA 60.241 60.241 59.542 0.699 RESID 331 (C): CB 30.524 30.524 27.235 3.289 RESID 331 (C): H 7.081 7.081 8.812 -1.732 RESID 332 (H): N 127.546 127.546 127.613 -0.067 RESID 332 (H): HA 4.752 4.752 4.314 0.438 RESID 332 (H): C 174.236 174.236 175.117 -0.881 RESID 332 (H): CA 56.287 56.287 58.903 -2.615 RESID 332 (H): CB 28.769 28.769 29.863 -1.094 RESID 332 (H): H 9.757 9.757 9.031 0.726 RESID 333 (L): N 118.061 118.061 117.645 0.416 RESID 333 (L): HA 4.580 4.580 4.046 0.534 RESID 333 (L): C 177.564 177.564 178.138 -0.574 RESID 333 (L): CA 56.046 56.046 55.611 0.435 RESID 333 (L): CB 42.986 42.986 42.109 0.877 RESID 333 (L): H 8.773 8.773 7.777 0.996 RESID 334 (C): N 118.393 118.393 115.956 2.437 RESID 334 (C): HA 5.084 5.084 4.241 0.843 RESID 334 (C): C 176.736 176.736 176.313 0.423 RESID 334 (C): CA 58.973 58.973 60.509 -1.536 RESID 334 (C): CB 32.481 32.481 27.354 5.127 RESID 334 (C): H 8.310 8.310 8.239 0.071 RESID 335 (G): N 115.992 115.992 109.161 6.831 RESID 335 (G): C 172.059 172.059 175.137 -3.078 RESID 335 (G): CA 45.652 45.652 44.833 0.819 RESID 335 (G): H 8.596 8.596 8.725 -0.129 RESID 336 (G): N 111.360 111.360 109.108 2.252 RESID 336 (G): C 174.101 174.101 174.703 -0.602 RESID 336 (G): CA 44.987 44.987 44.334 0.653 RESID 336 (G): H 9.594 9.594 7.820 1.774 RESID 337 (R): N 118.859 118.859 123.049 -4.190 RESID 337 (R): HA 4.413 4.413 4.028 0.385 RESID 337 (R): C 177.635 177.635 176.716 0.919 RESID 337 (R): CA 55.364 55.364 57.998 -2.634 RESID 337 (R): CB 31.337 31.337 30.350 0.987 RESID 337 (R): H 8.827 8.827 8.565 0.262 RESID 338 (Q): N 120.950 120.950 116.947 4.003 RESID 338 (Q): HA 4.376 4.376 4.095 0.281 RESID 338 (Q): C 176.420 176.420 174.437 1.983 RESID 338 (Q): CA 55.694 55.694 56.700 -1.006 RESID 338 (Q): CB 28.096 28.096 27.286 0.810 RESID 338 (Q): H 9.568 9.568 8.258 1.310 RESID 339 (D): N 117.880 117.880 115.679 2.201 RESID 339 (D): HA 4.625 4.625 4.541 0.084 RESID 339 (D): CA 55.283 55.283 53.878 1.405 RESID 339 (D): CB 41.092 41.092 40.505 0.587 RESID 339 (D): H 9.681 9.681 8.353 1.328 RESID 340 (P): HA 4.140 4.140 4.247 -0.107 RESID 340 (P): C 177.463 177.463 178.230 -0.767 RESID 340 (P): CA 65.883 65.883 64.645 1.238 RESID 340 (P): CB 30.045 30.045 31.943 -1.898 RESID 341 (D): N 115.117 115.117 117.283 -2.166 RESID 341 (D): HA 4.642 4.642 4.388 0.254 RESID 341 (D): C 175.663 175.663 176.908 -1.245 RESID 341 (D): CA 54.735 54.735 55.961 -1.226 RESID 341 (D): CB 39.135 39.135 39.801 -0.666 RESID 341 (D): H 9.176 9.176 8.013 1.163 RESID 342 (K): N 117.582 117.582 116.791 0.791 RESID 342 (K): HA 4.351 4.351 4.301 0.050 RESID 342 (K): CA 54.496 54.496 55.999 -1.503 RESID 342 (K): CB 33.968 33.968 32.805 1.163 RESID 342 (K): H 8.056 8.056 7.504 0.552 RESID 343 (Q): N 119.535 119.535 118.293 1.242 RESID 343 (Q): HA 4.510 4.510 3.551 0.959 RESID 343 (Q): C 175.176 175.176 174.885 0.291 RESID 343 (Q): CA 54.652 54.652 55.202 -0.550 RESID 343 (Q): CB 29.270 29.270 29.235 0.035 RESID 343 (Q): H 7.174 7.174 7.215 -0.041 RESID 344 (L): N 124.836 124.836 125.472 -0.636 RESID 344 (L): HA 4.307 4.307 4.524 -0.217 RESID 344 (L): CA 53.564 53.564 53.912 -0.348 RESID 344 (L): CB 44.381 44.381 44.136 0.245 RESID 344 (L): H 8.215 8.215 8.546 -0.331 RESID 345 (M): N 119.349 119.349 125.276 -5.927 RESID 345 (M): HA 5.433 5.433 5.194 0.239 RESID 345 (M): C 175.462 175.462 175.384 0.078 RESID 345 (M): CA 52.877 52.877 54.245 -1.368 RESID 345 (M): CB 32.312 32.312 34.979 -2.667 RESID 345 (M): H 8.086 8.086 8.268 -0.182 RESID 346 (C): N 124.792 124.792 128.061 -3.269 RESID 346 (C): HA 4.751 4.751 4.839 -0.088 RESID 346 (C): C 177.998 177.998 176.060 1.938 RESID 346 (C): CA 60.088 60.088 58.424 1.664 RESID 346 (C): CB 32.345 32.345 28.997 3.349 RESID 346 (C): H 9.088 9.088 9.184 -0.096 RESID 347 (D): N 129.440 129.440 128.425 1.015 RESID 347 (D): HA 4.624 4.624 4.512 0.112 RESID 347 (D): C 174.755 174.755 177.952 -3.197 RESID 347 (D): CA 57.932 57.932 56.680 1.252 RESID 347 (D): CB 41.115 41.115 40.822 0.293 RESID 347 (D): H 9.154 9.154 8.866 0.288 RESID 348 (E): N 124.253 124.253 118.375 5.878 RESID 348 (E): HA 4.895 4.895 4.240 0.655 RESID 348 (E): C 176.439 176.439 177.547 -1.108 RESID 348 (E): CA 58.673 58.673 58.477 0.196 RESID 348 (E): CB 30.510 30.510 30.116 0.395 RESID 348 (E): H 9.615 9.615 8.737 0.878 RESID 349 (C): N 119.153 119.153 116.371 2.782 RESID 349 (C): HA 4.778 4.778 4.660 0.118 RESID 349 (C): CA 60.216 60.216 59.131 1.085 RESID 349 (C): CB 32.008 32.008 28.775 3.233 RESID 349 (C): H 8.522 8.522 7.696 0.826 RESID 350 (D): N 115.218 115.218 119.639 -4.421 RESID 350 (D): HA 4.492 4.492 4.363 0.129 RESID 350 (D): CA 55.086 55.086 55.408 -0.322 RESID 350 (D): CB 41.386 41.386 39.582 1.804 RESID 350 (D): H 7.813 7.813 8.728 -0.915 RESID 351 (M): N 117.029 117.029 116.783 0.246 RESID 351 (M): HA 4.520 4.520 4.709 -0.189 RESID 351 (M): C 173.497 173.497 174.549 -1.052 RESID 351 (M): CA 54.706 54.706 54.310 0.396 RESID 351 (M): CB 34.605 34.605 36.852 -2.247 RESID 351 (M): H 8.162 8.162 7.517 0.645 RESID 352 (A): N 123.068 123.068 122.789 0.279 RESID 352 (A): HA 5.528 5.528 5.330 0.198 RESID 352 (A): C 177.545 177.545 176.352 1.193 RESID 352 (A): CA 49.943 49.943 51.178 -1.235 RESID 352 (A): CB 22.111 22.111 20.328 1.783 RESID 352 (A): H 8.499 8.499 8.472 0.027 RESID 353 (F): N 116.057 116.057 118.752 -2.695 RESID 353 (F): HA 5.106 5.106 5.001 0.105 RESID 353 (F): C 176.868 176.868 176.904 -0.036 RESID 353 (F): CA 56.416 56.416 57.270 -0.854 RESID 353 (F): CB 43.111 43.111 43.039 0.072 RESID 353 (F): H 9.164 9.164 8.237 0.927 RESID 354 (H): N 124.053 124.053 121.735 2.318 RESID 354 (H): HA 4.650 4.650 4.551 0.099 RESID 354 (H): C 180.505 180.505 177.088 3.417 RESID 354 (H): CA 58.931 58.931 57.826 1.105 RESID 354 (H): CB 31.235 31.235 30.172 1.063 RESID 354 (H): H 9.388 9.388 9.114 0.274 RESID 355 (I): N 115.081 115.081 116.657 -1.576 RESID 355 (I): HA 3.928 3.928 3.734 0.194 RESID 355 (I): C 175.451 175.451 176.206 -0.755 RESID 355 (I): CA 65.726 65.726 63.976 1.750 RESID 355 (I): CB 36.292 36.292 36.669 -0.377 RESID 355 (I): H 8.568 8.568 8.245 0.323 RESID 356 (Y): N 110.787 110.787 113.328 -2.541 RESID 356 (Y): HA 4.801 4.801 4.626 0.175 RESID 356 (Y): C 177.073 177.073 175.485 1.588 RESID 356 (Y): CA 55.362 55.362 57.392 -2.030 RESID 356 (Y): CB 36.767 36.767 38.728 -1.961 RESID 356 (Y): H 6.117 6.117 7.665 -1.548 RESID 357 (C): N 121.584 121.584 117.960 3.624 RESID 357 (C): HA 4.537 4.537 3.584 0.953 RESID 357 (C): C 174.868 174.868 175.015 -0.147 RESID 357 (C): CA 62.349 62.349 58.984 3.365 RESID 357 (C): CB 31.087 31.087 26.170 4.917 RESID 357 (C): H 7.603 7.603 7.404 0.199 RESID 358 (L): N 119.134 119.134 121.118 -1.984 RESID 358 (L): HA 4.040 4.040 4.272 -0.232 RESID 358 (L): CA 55.465 55.465 55.088 0.377 RESID 358 (L): CB 44.020 44.020 42.238 1.782 RESID 358 (L): H 6.387 6.387 7.234 -0.847 RESID 359 (D): N 117.020 117.020 121.606 -4.586 RESID 359 (D): HA 4.985 4.985 4.465 0.520 RESID 359 (D): CA 50.354 50.354 56.446 -6.091 RESID 359 (D): CB 43.465 43.465 40.126 3.339 RESID 359 (D): H 8.167 8.167 8.478 -0.311 RESID 360 (P): HA 5.202 5.202 4.620 0.582 RESID 360 (P): CA 62.131 62.131 61.735 0.396 RESID 360 (P): CB 33.173 33.173 31.496 1.677 RESID 361 (P): HA 4.462 4.462 4.530 -0.068 RESID 361 (P): C 177.733 177.733 176.994 0.739 RESID 361 (P): CA 63.068 63.068 62.223 0.845 RESID 361 (P): CB 32.301 32.301 32.752 -0.451 RESID 362 (L): N 121.043 121.043 121.016 0.027 RESID 362 (L): HA 4.761 4.761 4.480 0.281 RESID 362 (L): C 177.392 177.392 178.354 -0.962 RESID 362 (L): CA 53.621 53.621 54.761 -1.140 RESID 362 (L): CB 43.759 43.759 42.043 1.716 RESID 362 (L): H 7.798 7.798 8.272 -0.474 RESID 363 (S): N 115.324 115.324 116.325 -1.001 RESID 363 (S): HA 4.377 4.377 4.335 0.042 RESID 363 (S): C 174.070 174.070 174.980 -0.910 RESID 363 (S): CA 59.341 59.341 60.039 -0.698 RESID 363 (S): CB 63.871 63.871 63.658 0.213 RESID 363 (S): H 8.899 8.899 8.585 0.314 RESID 364 (S): N 112.898 112.898 113.865 -0.967 RESID 364 (S): HA 4.451 4.451 4.636 -0.185 RESID 364 (S): C 173.066 173.066 172.569 0.497 RESID 364 (S): CA 56.852 56.852 57.895 -1.043 RESID 364 (S): CB 65.197 65.197 64.409 0.788 RESID 364 (S): H 7.460 7.460 7.632 -0.172 RESID 365 (V): N 123.433 123.433 125.600 -2.167 RESID 365 (V): HA 3.820 3.820 4.456 -0.636 RESID 365 (V): CA 61.613 61.613 59.333 2.280 RESID 365 (V): CB 32.428 32.428 33.027 -0.599 RESID 365 (V): H 8.695 8.695 8.290 0.405 RESID 366 (P): HA 4.457 4.457 4.654 -0.197 RESID 366 (P): C 175.679 175.679 176.133 -0.454 RESID 366 (P): CA 63.224 63.224 62.820 0.404 RESID 366 (P): CB 32.526 32.526 32.728 -0.202 RESID 367 (S): N 116.079 116.079 118.837 -2.758 RESID 367 (S): HA 4.456 4.456 4.404 0.052 RESID 367 (S): C 174.796 174.796 175.809 -1.013 RESID 367 (S): CA 58.855 58.855 59.113 -0.258 RESID 367 (S): CB 64.091 64.091 63.849 0.242 RESID 367 (S): H 8.648 8.648 8.535 0.113 RESID 368 (E): N 122.642 122.642 121.296 1.346 RESID 368 (E): HA 4.275 4.275 4.201 0.074 RESID 368 (E): CA 57.631 57.631 57.698 -0.067 RESID 368 (E): CB 30.124 30.124 30.183 -0.059 RESID 368 (E): H 8.629 8.629 8.432 0.197 RESID 369 (D): N 120.686 120.686 120.134 0.552 RESID 369 (D): HA 4.332 4.332 4.629 -0.297 RESID 369 (D): CA 57.181 57.181 53.646 3.535 RESID 369 (D): CB 41.404 41.404 40.742 0.662 RESID 369 (D): H 8.614 8.614 8.072 0.542 RESID 370 (E): N 115.631 115.631 123.435 -7.804 RESID 370 (E): HA 4.861 4.861 4.209 0.652 RESID 370 (E): C 175.047 175.047 175.886 -0.839 RESID 370 (E): CA 54.687 54.687 56.971 -2.284 RESID 370 (E): CB 32.837 32.837 30.093 2.744 RESID 370 (E): H 7.823 7.823 8.568 -0.745 RESID 371 (W): N 124.056 124.056 124.697 -0.641 RESID 371 (W): HA 4.311 4.311 4.677 -0.366 RESID 371 (W): C 171.586 171.586 173.657 -2.071 RESID 371 (W): CA 59.845 59.845 55.991 3.854 RESID 371 (W): CB 31.317 31.317 30.603 0.714 RESID 371 (W): H 9.205 9.205 8.498 0.707 RESID 372 (Y): N 122.933 122.933 121.461 1.472 RESID 372 (Y): HA 5.217 5.217 4.220 0.997 RESID 372 (Y): C 173.821 173.821 175.345 -1.524 RESID 372 (Y): CA 54.963 54.963 55.086 -0.123 RESID 372 (Y): CB 41.593 41.593 39.712 1.881 RESID 372 (Y): H 6.907 6.907 7.846 -0.939 RESID 373 (C): N 127.647 127.647 119.778 7.869 RESID 373 (C): HA 3.530 3.530 3.319 0.211 RESID 373 (C): CA 57.539 57.539 55.450 2.089 RESID 373 (C): CB 30.549 30.549 26.261 4.288 RESID 373 (C): H 9.310 9.310 7.961 1.349 RESID 374 (P): HA 3.987 3.987 3.947 0.040 RESID 374 (P): C 178.008 178.008 178.531 -0.523 RESID 374 (P): CA 65.504 65.504 65.616 -0.112 RESID 374 (P): CB 32.293 32.293 31.684 0.609 RESID 375 (E): N 116.759 116.759 117.148 -0.389 RESID 375 (E): HA 4.237 4.237 4.097 0.140 RESID 375 (E): C 177.054 177.054 177.539 -0.485 RESID 375 (E): CA 58.479 58.479 58.833 -0.354 RESID 375 (E): CB 30.939 30.939 29.187 1.752 RESID 375 (E): H 8.111 8.111 8.756 -0.645 RESID 376 (C): N 122.642 122.642 116.980 5.662 RESID 376 (C): HA 4.055 4.055 4.183 -0.128 RESID 376 (C): CA 62.498 62.498 62.103 0.395 RESID 376 (C): CB 31.379 31.379 26.954 4.425 RESID 376 (C): H 8.075 8.075 7.363 0.712 RESID 377 (R): N 117.680 117.680 120.235 -2.555 RESID 377 (R): HA 3.948 3.948 3.994 -0.046 RESID 377 (R): C 56.425 56.425 177.726 -121.301 RESID 377 (R): CB 30.678 30.678 30.015 0.663 RESID 377 (R): H 7.856 7.856 7.857 -0.001 RESID 378 (N): N 119.726 119.726 115.732 3.994 RESID 378 (N): HA 4.695 4.695 4.644 0.051 RESID 378 (N): C 173.554 173.554 174.907 -1.353 RESID 378 (N): CA 53.204 53.204 53.301 -0.097 RESID 378 (N): CB 39.516 39.516 38.739 0.777 RESID 378 (N): H 8.189 8.189 7.948 0.241 N HA C CA CB H RESID 313 (P): ----- -0.176 ----- 0.338 -1.230 ----- RESID 314 (S): 5.048 0.050 0.036 0.703 0.256 1.891 RESID 315 (C): 6.919 -0.024 2.363 1.164 2.014 1.084 RESID 316 (K): 5.331 -0.149 -1.011 -0.152 -0.305 0.481 RESID 317 (H): 4.770 -0.203 -0.680 0.505 1.908 1.007 RESID 318 (C): -0.739 0.380 0.771 -2.025 5.538 0.194 RESID 319 (K): -1.262 -0.072 -4.111 -1.740 -3.242 -0.045 RESID 320 (D): -0.083 -0.261 -2.423 -1.811 -2.678 1.089 RESID 321 (D): 0.086 -0.326 0.177 0.923 0.439 -0.459 RESID 322 (V): 1.588 0.187 ----- -1.839 -0.651 0.288 RESID 323 (N): 1.944 0.208 ----- -0.269 0.439 0.143 RESID 324 (R): -1.153 0.299 0.495 -1.403 1.416 0.357 RESID 325 (L): 0.184 0.036 1.110 -0.469 -0.473 0.236 RESID 326 (C): -3.135 -0.278 -1.173 2.805 4.971 0.520 RESID 327 (R): 0.230 0.399 -2.816 -1.892 -1.257 0.095 RESID 328 (V): 5.563 0.360 0.114 1.135 0.089 1.029 RESID 329 (C): 0.715 0.244 0.836 2.138 6.093 0.690 RESID 330 (A): 6.238 0.000 -0.091 -0.808 -1.717 -0.620 RESID 331 (C): -0.797 -0.929 1.420 0.699 3.289 -1.732 RESID 332 (H): -0.067 0.438 -0.881 -2.615 -1.094 0.726 RESID 333 (L): 0.416 0.534 -0.574 0.435 0.877 0.996 RESID 334 (C): 2.437 0.843 0.423 -1.536 5.127 0.071 RESID 335 (G): 6.831 ----- -3.078 0.819 ----- -0.129 RESID 336 (G): 2.252 ----- -0.602 0.653 ----- 1.774 RESID 337 (R): -4.190 0.385 0.919 -2.634 0.987 0.262 RESID 338 (Q): 4.003 0.281 1.983 -1.006 0.810 1.310 RESID 339 (D): 2.201 0.084 ----- 1.405 0.587 1.328 RESID 340 (P): ----- -0.107 -0.767 1.238 -1.898 ----- RESID 341 (D): -2.166 0.254 -1.245 -1.226 -0.666 1.163 RESID 342 (K): 0.791 0.050 ----- -1.503 1.163 0.552 RESID 343 (Q): 1.242 0.959 0.291 -0.550 0.035 -0.041 RESID 344 (L): -0.636 -0.217 ----- -0.348 0.245 -0.331 RESID 345 (M): -5.927 0.239 0.078 -1.368 -2.667 -0.182 RESID 346 (C): -3.269 -0.088 1.938 1.664 3.349 -0.096 RESID 347 (D): 1.015 0.112 -3.197 1.252 0.293 0.288 RESID 348 (E): 5.878 0.655 -1.108 0.196 0.395 0.878 RESID 349 (C): 2.782 0.118 ----- 1.085 3.233 0.826 RESID 350 (D): -4.421 0.129 ----- -0.322 1.804 -0.915 RESID 351 (M): 0.246 -0.189 -1.052 0.396 -2.247 0.645 RESID 352 (A): 0.279 0.198 1.193 -1.235 1.783 0.027 RESID 353 (F): -2.695 0.105 -0.036 -0.854 0.072 0.927 RESID 354 (H): 2.318 0.099 3.417 1.105 1.063 0.274 RESID 355 (I): -1.576 0.194 -0.755 1.750 -0.377 0.323 RESID 356 (Y): -2.541 0.175 1.588 -2.030 -1.961 -1.548 RESID 357 (C): 3.624 0.953 -0.147 3.365 4.917 0.199 RESID 358 (L): -1.984 -0.232 ----- 0.377 1.782 -0.847 RESID 359 (D): -4.586 0.520 ----- -6.091 3.339 -0.311 RESID 360 (P): ----- 0.582 ----- 0.396 1.677 ----- RESID 361 (P): ----- -0.068 0.739 0.845 -0.451 ----- RESID 362 (L): 0.027 0.281 -0.962 -1.140 1.716 -0.474 RESID 363 (S): -1.001 0.042 -0.910 -0.698 0.213 0.314 RESID 364 (S): -0.967 -0.185 0.497 -1.043 0.788 -0.172 RESID 365 (V): -2.167 -0.636 ----- 2.280 -0.599 0.405 RESID 366 (P): ----- -0.197 -0.454 0.404 -0.202 ----- RESID 367 (S): -2.758 0.052 -1.013 -0.258 0.242 0.113 RESID 368 (E): 1.346 0.074 ----- -0.067 -0.059 0.197 RESID 369 (D): 0.552 -0.297 ----- 3.535 0.662 0.542 RESID 370 (E): -7.804 0.652 -0.839 -2.284 2.744 -0.745 RESID 371 (W): -0.641 -0.366 -2.071 3.854 0.714 0.707 RESID 372 (Y): 1.472 0.997 -1.524 -0.123 1.881 -0.939 RESID 373 (C): 7.869 0.211 ----- 2.089 4.288 1.349 RESID 374 (P): ----- 0.040 -0.523 -0.112 0.609 ----- RESID 375 (E): -0.389 0.140 -0.485 -0.354 1.752 -0.645 RESID 376 (C): 5.662 -0.128 ----- 0.395 4.425 0.712 RESID 377 (R): -2.555 -0.046 -121.301 ----- 0.663 -0.001 RESID 378 (N): 3.994 0.051 -1.353 -0.097 0.777 0.241 DATA CS_STAT_INFO N RMS: 3.356 ppm Count: 61 Average Difference: -0.566 +/- 3.335 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 70 Average Difference: -0.101 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 17.217 ppm Count: 50 Average Difference: 2.736 +/- 17.171 ppm DATA CS_STAT_INFO CA RMS: 1.638 ppm Count: 66 Average Difference: 0.026 +/- 1.650 ppm DATA CS_STAT_INFO CB RMS: 2.234 ppm Count: 64 Average Difference: -0.901 +/- 2.060 ppm DATA CS_STAT_INFO HN RMS: 0.767 ppm Count: 61 Average Difference: -0.254 +/- 0.730 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 111.381 -1.029 RESID 312 (G): CA 44.546 44.546 43.805 0.741 RESID 312 (G): H 7.809 7.809 8.604 -0.795 RESID 313 (P): HA 4.433 4.433 4.254 0.179 RESID 313 (P): CA 62.527 62.527 64.225 -1.698 RESID 313 (P): CB 31.680 31.680 32.149 -0.469 RESID 314 (S): N 120.711 120.711 112.533 8.178 RESID 314 (S): HA 4.331 4.331 4.296 0.035 RESID 314 (S): C 174.789 174.789 174.666 0.123 RESID 314 (S): CA 60.627 60.627 59.434 1.193 RESID 314 (S): CB 63.925 63.925 63.279 0.646 RESID 314 (S): H 10.435 10.435 8.048 2.387 RESID 315 (C): N 125.240 125.240 121.431 3.809 RESID 315 (C): HA 4.698 4.698 4.753 -0.055 RESID 315 (C): C 176.852 176.852 174.046 2.806 RESID 315 (C): CA 58.281 58.281 58.578 -0.298 RESID 315 (C): CB 32.487 32.487 28.378 4.109 RESID 315 (C): H 9.159 9.159 7.638 1.521 RESID 316 (K): N 127.250 127.250 126.465 0.785 RESID 316 (K): HA 4.005 4.005 4.540 -0.535 RESID 316 (K): C 176.341 176.341 176.498 -0.157 RESID 316 (K): CA 58.026 58.026 56.680 1.346 RESID 316 (K): CB 32.116 32.116 32.640 -0.524 RESID 316 (K): H 8.951 8.951 8.387 0.564 RESID 317 (H): N 121.622 121.622 118.717 2.905 RESID 317 (H): HA 4.367 4.367 4.453 -0.086 RESID 317 (H): C 176.348 176.348 176.930 -0.582 RESID 317 (H): CA 59.351 59.351 59.525 -0.173 RESID 317 (H): CB 31.034 31.034 29.177 1.857 RESID 317 (H): H 8.882 8.882 7.833 1.049 RESID 318 (C): N 115.222 115.222 116.073 -0.851 RESID 318 (C): HA 4.839 4.839 4.618 0.221 RESID 318 (C): C 176.909 176.909 176.187 0.722 RESID 318 (C): CA 58.040 58.040 58.795 -0.755 RESID 318 (C): CB 31.925 31.925 26.614 5.311 RESID 318 (C): H 8.081 8.081 8.384 -0.303 RESID 319 (K): N 119.827 119.827 120.874 -1.047 RESID 319 (K): HA 3.886 3.886 4.005 -0.119 RESID 319 (K): C 174.670 174.670 178.128 -3.458 RESID 319 (K): CA 57.728 57.728 59.359 -1.631 RESID 319 (K): CB 28.902 28.902 32.595 -3.693 RESID 319 (K): H 7.895 7.895 8.577 -0.682 RESID 320 (D): N 117.610 117.610 117.494 0.116 RESID 320 (D): HA 4.206 4.206 4.427 -0.221 RESID 320 (D): C 174.861 174.861 175.646 -0.785 RESID 320 (D): CA 54.551 54.551 56.358 -1.807 RESID 320 (D): CB 38.354 38.354 40.545 -2.191 RESID 320 (D): H 8.873 8.873 8.452 0.421 RESID 321 (D): N 118.813 118.813 114.805 4.008 RESID 321 (D): HA 4.595 4.595 4.725 -0.130 RESID 321 (D): C 176.386 176.386 176.003 0.383 RESID 321 (D): CA 53.781 53.781 52.794 0.987 RESID 321 (D): CB 40.782 40.782 39.524 1.258 RESID 321 (D): H 7.212 7.212 7.344 -0.132 RESID 322 (V): N 122.228 122.228 121.518 0.710 RESID 322 (V): HA 3.866 3.866 3.676 0.190 RESID 322 (V): CA 63.885 63.885 64.851 -0.966 RESID 322 (V): CB 31.385 31.385 31.799 -0.414 RESID 322 (V): H 8.060 8.060 8.050 0.010 RESID 323 (N): N 117.787 117.787 115.856 1.931 RESID 323 (N): HA 4.710 4.710 4.494 0.216 RESID 323 (N): CA 54.065 54.065 54.458 -0.393 RESID 323 (N): CB 38.876 38.876 38.292 0.584 RESID 323 (N): H 8.486 8.486 8.606 -0.120 RESID 324 (R): N 120.106 120.106 119.680 0.426 RESID 324 (R): HA 4.632 4.632 4.282 0.349 RESID 324 (R): C 175.881 175.881 174.380 1.501 RESID 324 (R): CA 54.488 54.488 55.212 -0.724 RESID 324 (R): CB 32.709 32.709 31.475 1.234 RESID 324 (R): H 7.955 7.955 7.426 0.529 RESID 325 (L): N 123.983 123.983 121.017 2.966 RESID 325 (L): HA 4.422 4.422 4.404 0.018 RESID 325 (L): C 177.647 177.647 176.881 0.766 RESID 325 (L): CA 54.910 54.910 55.336 -0.426 RESID 325 (L): CB 42.720 42.720 42.852 -0.132 RESID 325 (L): H 8.423 8.423 8.116 0.307 RESID 326 (C): N 123.693 123.693 126.561 -2.868 RESID 326 (C): HA 4.474 4.474 4.607 -0.133 RESID 326 (C): C 174.472 174.472 175.143 -0.671 RESID 326 (C): CA 60.503 60.503 58.629 1.874 RESID 326 (C): CB 32.551 32.551 27.119 5.432 RESID 326 (C): H 9.277 9.277 8.755 0.522 RESID 327 (R): N 126.881 126.881 127.147 -0.266 RESID 327 (R): HA 4.579 4.579 4.168 0.411 RESID 327 (R): C 175.128 175.128 177.752 -2.624 RESID 327 (R): CA 56.522 56.522 58.230 -1.708 RESID 327 (R): CB 29.116 29.116 30.563 -1.447 RESID 327 (R): H 8.880 8.880 8.715 0.165 RESID 328 (V): N 123.112 123.112 117.258 5.854 RESID 328 (V): HA 4.139 4.139 3.655 0.484 RESID 328 (V): C 176.618 176.618 176.132 0.486 RESID 328 (V): CA 65.790 65.790 64.650 1.140 RESID 328 (V): CB 32.296 32.296 32.090 0.206 RESID 328 (V): H 9.058 9.058 8.269 0.789 RESID 329 (C): N 117.822 117.822 116.726 1.096 RESID 329 (C): HA 4.975 4.975 4.718 0.257 RESID 329 (C): C 174.466 174.466 173.725 0.741 RESID 329 (C): CA 58.446 58.446 56.400 2.046 RESID 329 (C): CB 31.850 31.850 25.456 6.394 RESID 329 (C): H 8.372 8.372 7.854 0.518 RESID 330 (A): N 130.671 130.671 124.724 5.947 RESID 330 (A): HA 4.575 4.575 4.471 0.104 RESID 330 (A): C 175.000 175.000 175.318 -0.318 RESID 330 (A): CA 50.393 50.393 50.917 -0.524 RESID 330 (A): CB 19.244 19.244 20.718 -1.474 RESID 330 (A): H 7.030 7.030 7.595 -0.565 RESID 331 (C): N 118.585 118.585 120.069 -1.484 RESID 331 (C): HA 3.587 3.587 4.541 -0.954 RESID 331 (C): C 177.953 177.953 175.984 1.969 RESID 331 (C): CA 60.241 60.241 60.211 0.030 RESID 331 (C): CB 30.524 30.524 27.931 2.593 RESID 331 (C): H 7.081 7.081 8.634 -1.553 RESID 332 (H): N 127.546 127.546 127.171 0.375 RESID 332 (H): HA 4.752 4.752 4.239 0.513 RESID 332 (H): C 174.236 174.236 174.521 -0.285 RESID 332 (H): CA 56.287 56.287 58.419 -2.132 RESID 332 (H): CB 28.769 28.769 29.908 -1.139 RESID 332 (H): H 9.757 9.757 8.857 0.900 RESID 333 (L): N 118.061 118.061 118.582 -0.521 RESID 333 (L): HA 4.580 4.580 4.302 0.278 RESID 333 (L): C 177.564 177.564 177.711 -0.147 RESID 333 (L): CA 56.046 56.046 53.742 2.304 RESID 333 (L): CB 42.986 42.986 42.894 0.092 RESID 333 (L): H 8.773 8.773 7.841 0.932 RESID 334 (C): N 118.393 118.393 120.268 -1.875 RESID 334 (C): HA 5.084 5.084 4.152 0.932 RESID 334 (C): C 176.736 176.736 175.955 0.781 RESID 334 (C): CA 58.973 58.973 59.666 -0.693 RESID 334 (C): CB 32.481 32.481 26.287 6.194 RESID 334 (C): H 8.310 8.310 9.237 -0.927 RESID 335 (G): N 115.992 115.992 113.311 2.681 RESID 335 (G): C 172.059 172.059 174.527 -2.468 RESID 335 (G): CA 45.652 45.652 45.555 0.097 RESID 335 (G): H 8.596 8.596 8.495 0.101 RESID 336 (G): N 111.360 111.360 106.274 5.086 RESID 336 (G): C 174.101 174.101 173.458 0.643 RESID 336 (G): CA 44.987 44.987 43.749 1.238 RESID 336 (G): H 9.594 9.594 8.063 1.531 RESID 337 (R): N 118.859 118.859 117.809 1.050 RESID 337 (R): HA 4.413 4.413 4.502 -0.089 RESID 337 (R): C 177.635 177.635 175.662 1.973 RESID 337 (R): CA 55.364 55.364 55.344 0.020 RESID 337 (R): CB 31.337 31.337 31.107 0.230 RESID 337 (R): H 8.827 8.827 8.591 0.236 RESID 338 (Q): N 120.950 120.950 120.217 0.733 RESID 338 (Q): HA 4.376 4.376 4.351 0.025 RESID 338 (Q): C 176.420 176.420 175.218 1.202 RESID 338 (Q): CA 55.694 55.694 56.286 -0.592 RESID 338 (Q): CB 28.096 28.096 29.342 -1.246 RESID 338 (Q): H 9.568 9.568 8.271 1.297 RESID 339 (D): N 117.880 117.880 120.310 -2.430 RESID 339 (D): HA 4.625 4.625 4.398 0.227 RESID 339 (D): CA 55.283 55.283 54.333 0.950 RESID 339 (D): CB 41.092 41.092 39.337 1.755 RESID 339 (D): H 9.681 9.681 8.733 0.948 RESID 340 (P): HA 4.140 4.140 4.097 0.043 RESID 340 (P): C 177.463 177.463 178.349 -0.886 RESID 340 (P): CA 65.883 65.883 64.781 1.101 RESID 340 (P): CB 30.045 30.045 31.895 -1.850 RESID 341 (D): N 115.117 115.117 115.384 -0.267 RESID 341 (D): HA 4.642 4.642 4.372 0.270 RESID 341 (D): C 175.663 175.663 176.726 -1.063 RESID 341 (D): CA 54.735 54.735 55.786 -1.051 RESID 341 (D): CB 39.135 39.135 39.944 -0.809 RESID 341 (D): H 9.176 9.176 8.737 0.439 RESID 342 (K): N 117.582 117.582 117.958 -0.376 RESID 342 (K): HA 4.351 4.351 4.255 0.096 RESID 342 (K): CA 54.496 54.496 55.857 -1.361 RESID 342 (K): CB 33.968 33.968 32.358 1.610 RESID 342 (K): H 8.056 8.056 7.492 0.564 RESID 343 (Q): N 119.535 119.535 118.062 1.473 RESID 343 (Q): HA 4.510 4.510 4.129 0.381 RESID 343 (Q): C 175.176 175.176 175.156 0.020 RESID 343 (Q): CA 54.652 54.652 55.400 -0.748 RESID 343 (Q): CB 29.270 29.270 29.345 -0.075 RESID 343 (Q): H 7.174 7.174 7.063 0.111 RESID 344 (L): N 124.836 124.836 125.398 -0.562 RESID 344 (L): HA 4.307 4.307 4.693 -0.386 RESID 344 (L): CA 53.564 53.564 54.513 -0.949 RESID 344 (L): CB 44.381 44.381 44.041 0.340 RESID 344 (L): H 8.215 8.215 8.677 -0.462 RESID 345 (M): N 119.349 119.349 123.405 -4.056 RESID 345 (M): HA 5.433 5.433 5.360 0.073 RESID 345 (M): C 175.462 175.462 175.229 0.233 RESID 345 (M): CA 52.877 52.877 53.873 -0.996 RESID 345 (M): CB 32.312 32.312 36.191 -3.879 RESID 345 (M): H 8.086 8.086 8.326 -0.240 RESID 346 (C): N 124.792 124.792 124.781 0.011 RESID 346 (C): HA 4.751 4.751 5.037 -0.286 RESID 346 (C): C 177.998 177.998 175.668 2.330 RESID 346 (C): CA 60.088 60.088 57.852 2.236 RESID 346 (C): CB 32.345 32.345 29.442 2.903 RESID 346 (C): H 9.088 9.088 8.861 0.228 RESID 347 (D): N 129.440 129.440 127.556 1.884 RESID 347 (D): HA 4.624 4.624 4.664 -0.040 RESID 347 (D): C 174.755 174.755 177.434 -2.679 RESID 347 (D): CA 57.932 57.932 56.514 1.418 RESID 347 (D): CB 41.115 41.115 40.837 0.278 RESID 347 (D): H 9.154 9.154 8.823 0.331 RESID 348 (E): N 124.253 124.253 117.853 6.400 RESID 348 (E): HA 4.895 4.895 4.279 0.616 RESID 348 (E): C 176.439 176.439 177.565 -1.126 RESID 348 (E): CA 58.673 58.673 58.243 0.430 RESID 348 (E): CB 30.510 30.510 29.857 0.653 RESID 348 (E): H 9.615 9.615 8.788 0.827 RESID 349 (C): N 119.153 119.153 116.855 2.298 RESID 349 (C): HA 4.778 4.778 4.588 0.190 RESID 349 (C): CA 60.216 60.216 58.417 1.799 RESID 349 (C): CB 32.008 32.008 28.546 3.462 RESID 349 (C): H 8.522 8.522 7.757 0.765 RESID 350 (D): N 115.218 115.218 119.026 -3.808 RESID 350 (D): HA 4.492 4.492 4.406 0.086 RESID 350 (D): CA 55.086 55.086 55.383 -0.297 RESID 350 (D): CB 41.386 41.386 38.809 2.577 RESID 350 (D): H 7.813 7.813 8.761 -0.948 RESID 351 (M): N 117.029 117.029 117.565 -0.536 RESID 351 (M): HA 4.520 4.520 4.641 -0.121 RESID 351 (M): C 173.497 173.497 174.701 -1.204 RESID 351 (M): CA 54.706 54.706 52.641 2.065 RESID 351 (M): CB 34.605 34.605 35.626 -1.021 RESID 351 (M): H 8.162 8.162 7.534 0.628 RESID 352 (A): N 123.068 123.068 122.654 0.414 RESID 352 (A): HA 5.528 5.528 5.377 0.151 RESID 352 (A): C 177.545 177.545 176.225 1.320 RESID 352 (A): CA 49.943 49.943 50.678 -0.735 RESID 352 (A): CB 22.111 22.111 21.345 0.766 RESID 352 (A): H 8.499 8.499 8.077 0.422 RESID 353 (F): N 116.057 116.057 117.523 -1.466 RESID 353 (F): HA 5.106 5.106 4.880 0.226 RESID 353 (F): C 176.868 176.868 176.660 0.208 RESID 353 (F): CA 56.416 56.416 57.076 -0.660 RESID 353 (F): CB 43.111 43.111 42.733 0.378 RESID 353 (F): H 9.164 9.164 8.276 0.888 RESID 354 (H): N 124.053 124.053 121.438 2.615 RESID 354 (H): HA 4.650 4.650 4.220 0.430 RESID 354 (H): C 180.505 180.505 176.993 3.512 RESID 354 (H): CA 58.931 58.931 56.589 2.342 RESID 354 (H): CB 31.235 31.235 29.587 1.649 RESID 354 (H): H 9.388 9.388 8.959 0.429 RESID 355 (I): N 115.081 115.081 116.711 -1.630 RESID 355 (I): HA 3.928 3.928 3.657 0.271 RESID 355 (I): C 175.451 175.451 175.726 -0.275 RESID 355 (I): CA 65.726 65.726 63.928 1.798 RESID 355 (I): CB 36.292 36.292 37.065 -0.773 RESID 355 (I): H 8.568 8.568 8.280 0.288 RESID 356 (Y): N 110.787 110.787 112.458 -1.671 RESID 356 (Y): HA 4.801 4.801 4.695 0.106 RESID 356 (Y): C 177.073 177.073 175.576 1.497 RESID 356 (Y): CA 55.362 55.362 57.475 -2.113 RESID 356 (Y): CB 36.767 36.767 38.417 -1.650 RESID 356 (Y): H 6.117 6.117 7.392 -1.275 RESID 357 (C): N 121.584 121.584 117.612 3.972 RESID 357 (C): HA 4.537 4.537 3.826 0.711 RESID 357 (C): C 174.868 174.868 175.234 -0.366 RESID 357 (C): CA 62.349 62.349 59.710 2.639 RESID 357 (C): CB 31.087 31.087 26.329 4.758 RESID 357 (C): H 7.603 7.603 6.579 1.024 RESID 358 (L): N 119.134 119.134 120.781 -1.647 RESID 358 (L): HA 4.040 4.040 4.200 -0.160 RESID 358 (L): CA 55.465 55.465 55.097 0.368 RESID 358 (L): CB 44.020 44.020 42.121 1.899 RESID 358 (L): H 6.387 6.387 7.386 -0.999 RESID 359 (D): N 117.020 117.020 122.684 -5.664 RESID 359 (D): HA 4.985 4.985 4.528 0.457 RESID 359 (D): CA 50.354 50.354 55.976 -5.622 RESID 359 (D): CB 43.465 43.465 40.046 3.419 RESID 359 (D): H 8.167 8.167 8.554 -0.387 RESID 360 (P): HA 5.202 5.202 4.524 0.678 RESID 360 (P): CA 62.131 62.131 62.239 -0.108 RESID 360 (P): CB 33.173 33.173 31.529 1.645 RESID 361 (P): HA 4.462 4.462 4.492 -0.030 RESID 361 (P): C 177.733 177.733 177.521 0.212 RESID 361 (P): CA 63.068 63.068 61.987 1.081 RESID 361 (P): CB 32.301 32.301 32.801 -0.500 RESID 362 (L): N 121.043 121.043 121.238 -0.195 RESID 362 (L): HA 4.761 4.761 4.476 0.285 RESID 362 (L): C 177.392 177.392 178.038 -0.646 RESID 362 (L): CA 53.621 53.621 54.737 -1.116 RESID 362 (L): CB 43.759 43.759 42.481 1.278 RESID 362 (L): H 7.798 7.798 8.397 -0.599 RESID 363 (S): N 115.324 115.324 116.181 -0.857 RESID 363 (S): HA 4.377 4.377 4.299 0.078 RESID 363 (S): C 174.070 174.070 174.332 -0.262 RESID 363 (S): CA 59.341 59.341 59.973 -0.632 RESID 363 (S): CB 63.871 63.871 63.592 0.279 RESID 363 (S): H 8.899 8.899 8.577 0.322 RESID 364 (S): N 112.898 112.898 114.633 -1.735 RESID 364 (S): HA 4.451 4.451 4.548 -0.097 RESID 364 (S): C 173.066 173.066 172.862 0.204 RESID 364 (S): CA 56.852 56.852 57.835 -0.983 RESID 364 (S): CB 65.197 65.197 63.906 1.291 RESID 364 (S): H 7.460 7.460 7.678 -0.218 RESID 365 (V): N 123.433 123.433 125.240 -1.807 RESID 365 (V): HA 3.820 3.820 4.465 -0.645 RESID 365 (V): CA 61.613 61.613 59.212 2.401 RESID 365 (V): CB 32.428 32.428 33.346 -0.918 RESID 365 (V): H 8.695 8.695 8.295 0.400 RESID 366 (P): HA 4.457 4.457 4.667 -0.210 RESID 366 (P): C 175.679 175.679 176.250 -0.571 RESID 366 (P): CA 63.224 63.224 62.755 0.469 RESID 366 (P): CB 32.526 32.526 32.620 -0.094 RESID 367 (S): N 116.079 116.079 118.661 -2.582 RESID 367 (S): HA 4.456 4.456 4.463 -0.007 RESID 367 (S): C 174.796 174.796 175.876 -1.080 RESID 367 (S): CA 58.855 58.855 59.114 -0.259 RESID 367 (S): CB 64.091 64.091 64.134 -0.043 RESID 367 (S): H 8.648 8.648 8.643 0.005 RESID 368 (E): N 122.642 122.642 121.530 1.112 RESID 368 (E): HA 4.275 4.275 4.258 0.017 RESID 368 (E): CA 57.631 57.631 57.612 0.019 RESID 368 (E): CB 30.124 30.124 30.119 0.005 RESID 368 (E): H 8.629 8.629 8.528 0.101 RESID 369 (D): N 120.686 120.686 120.163 0.523 RESID 369 (D): HA 4.332 4.332 4.629 -0.297 RESID 369 (D): CA 57.181 57.181 53.861 3.320 RESID 369 (D): CB 41.404 41.404 41.259 0.145 RESID 369 (D): H 8.614 8.614 8.064 0.550 RESID 370 (E): N 115.631 115.631 123.724 -8.093 RESID 370 (E): HA 4.861 4.861 4.233 0.628 RESID 370 (E): C 175.047 175.047 175.840 -0.793 RESID 370 (E): CA 54.687 54.687 56.541 -1.854 RESID 370 (E): CB 32.837 32.837 30.256 2.581 RESID 370 (E): H 7.823 7.823 8.661 -0.838 RESID 371 (W): N 124.056 124.056 126.117 -2.061 RESID 371 (W): HA 4.311 4.311 4.635 -0.324 RESID 371 (W): C 171.586 171.586 173.636 -2.050 RESID 371 (W): CA 59.845 59.845 56.537 3.308 RESID 371 (W): CB 31.317 31.317 30.023 1.294 RESID 371 (W): H 9.205 9.205 8.553 0.652 RESID 372 (Y): N 122.933 122.933 124.090 -1.157 RESID 372 (Y): HA 5.217 5.217 4.159 1.058 RESID 372 (Y): C 173.821 173.821 174.848 -1.027 RESID 372 (Y): CA 54.963 54.963 56.017 -1.054 RESID 372 (Y): CB 41.593 41.593 40.512 1.081 RESID 372 (Y): H 6.907 6.907 7.772 -0.865 RESID 373 (C): N 127.647 127.647 122.351 5.296 RESID 373 (C): HA 3.530 3.530 4.067 -0.537 RESID 373 (C): CA 57.539 57.539 55.593 1.946 RESID 373 (C): CB 30.549 30.549 27.091 3.458 RESID 373 (C): H 9.310 9.310 8.294 1.016 RESID 374 (P): HA 3.987 3.987 4.075 -0.088 RESID 374 (P): C 178.008 178.008 178.592 -0.584 RESID 374 (P): CA 65.504 65.504 65.503 0.001 RESID 374 (P): CB 32.293 32.293 31.932 0.361 RESID 375 (E): N 116.759 116.759 119.007 -2.248 RESID 375 (E): HA 4.237 4.237 4.287 -0.050 RESID 375 (E): C 177.054 177.054 177.962 -0.908 RESID 375 (E): CA 58.479 58.479 58.982 -0.503 RESID 375 (E): CB 30.939 30.939 29.349 1.590 RESID 375 (E): H 8.111 8.111 8.798 -0.687 RESID 376 (C): N 122.642 122.642 115.467 7.175 RESID 376 (C): HA 4.055 4.055 4.326 -0.271 RESID 376 (C): CA 62.498 62.498 59.751 2.747 RESID 376 (C): CB 31.379 31.379 26.102 5.277 RESID 376 (C): H 8.075 8.075 7.573 0.502 RESID 377 (R): N 117.680 117.680 121.340 -3.660 RESID 377 (R): HA 3.948 3.948 4.059 -0.111 RESID 377 (R): C 56.425 56.425 177.916 -121.491 RESID 377 (R): CB 30.678 30.678 29.091 1.587 RESID 377 (R): H 7.856 7.856 7.874 -0.018 RESID 378 (N): N 119.726 119.726 116.306 3.420 RESID 378 (N): HA 4.695 4.695 4.463 0.232 RESID 378 (N): C 173.554 173.554 175.505 -1.951 RESID 378 (N): CA 53.204 53.204 54.723 -1.519 RESID 378 (N): CB 39.516 39.516 38.587 0.929 RESID 378 (N): H 8.189 8.189 7.716 0.473 N HA C CA CB H RESID 313 (P): ----- 0.179 ----- -1.698 -0.469 ----- RESID 314 (S): 8.178 0.035 0.123 1.193 0.646 2.387 RESID 315 (C): 3.809 -0.055 2.806 -0.298 4.109 1.521 RESID 316 (K): 0.785 -0.535 -0.157 1.346 -0.524 0.564 RESID 317 (H): 2.905 -0.086 -0.582 -0.173 1.857 1.049 RESID 318 (C): -0.851 0.221 0.722 -0.755 5.311 -0.303 RESID 319 (K): -1.047 -0.119 -3.458 -1.631 -3.693 -0.682 RESID 320 (D): 0.116 -0.221 -0.785 -1.807 -2.191 0.421 RESID 321 (D): 4.008 -0.130 0.383 0.987 1.258 -0.132 RESID 322 (V): 0.710 0.190 ----- -0.966 -0.414 0.010 RESID 323 (N): 1.931 0.216 ----- -0.393 0.584 -0.120 RESID 324 (R): 0.426 0.349 1.501 -0.724 1.234 0.529 RESID 325 (L): 2.966 0.018 0.766 -0.426 -0.132 0.307 RESID 326 (C): -2.868 -0.133 -0.671 1.874 5.432 0.522 RESID 327 (R): -0.266 0.411 -2.624 -1.708 -1.447 0.165 RESID 328 (V): 5.854 0.484 0.486 1.140 0.206 0.789 RESID 329 (C): 1.096 0.257 0.741 2.046 6.394 0.518 RESID 330 (A): 5.947 0.104 -0.318 -0.524 -1.474 -0.565 RESID 331 (C): -1.484 -0.954 1.969 0.030 2.593 -1.553 RESID 332 (H): 0.375 0.513 -0.285 -2.132 -1.139 0.900 RESID 333 (L): -0.521 0.278 -0.147 2.304 0.092 0.932 RESID 334 (C): -1.875 0.932 0.781 -0.693 6.194 -0.927 RESID 335 (G): 2.681 ----- -2.468 0.097 ----- 0.101 RESID 336 (G): 5.086 ----- 0.643 1.238 ----- 1.531 RESID 337 (R): 1.050 -0.089 1.973 0.020 0.230 0.236 RESID 338 (Q): 0.733 0.025 1.202 -0.592 -1.246 1.297 RESID 339 (D): -2.430 0.227 ----- 0.950 1.755 0.948 RESID 340 (P): ----- 0.043 -0.886 1.101 -1.850 ----- RESID 341 (D): -0.267 0.270 -1.063 -1.051 -0.809 0.439 RESID 342 (K): -0.376 0.096 ----- -1.361 1.610 0.564 RESID 343 (Q): 1.473 0.381 0.020 -0.748 -0.075 0.111 RESID 344 (L): -0.562 -0.386 ----- -0.949 0.340 -0.462 RESID 345 (M): -4.056 0.073 0.233 -0.996 -3.879 -0.240 RESID 346 (C): 0.011 -0.286 2.330 2.236 2.903 0.228 RESID 347 (D): 1.884 -0.040 -2.679 1.418 0.278 0.331 RESID 348 (E): 6.400 0.616 -1.126 0.430 0.653 0.827 RESID 349 (C): 2.298 0.190 ----- 1.799 3.462 0.765 RESID 350 (D): -3.808 0.086 ----- -0.297 2.577 -0.948 RESID 351 (M): -0.536 -0.121 -1.204 2.065 -1.021 0.628 RESID 352 (A): 0.414 0.151 1.320 -0.735 0.766 0.422 RESID 353 (F): -1.466 0.226 0.208 -0.660 0.378 0.888 RESID 354 (H): 2.615 0.430 3.512 2.342 1.649 0.429 RESID 355 (I): -1.630 0.271 -0.275 1.798 -0.773 0.288 RESID 356 (Y): -1.671 0.106 1.497 -2.113 -1.650 -1.275 RESID 357 (C): 3.972 0.711 -0.366 2.639 4.758 1.024 RESID 358 (L): -1.647 -0.160 ----- 0.368 1.899 -0.999 RESID 359 (D): -5.664 0.457 ----- -5.622 3.419 -0.387 RESID 360 (P): ----- 0.678 ----- -0.108 1.645 ----- RESID 361 (P): ----- -0.030 0.212 1.081 -0.500 ----- RESID 362 (L): -0.195 0.285 -0.646 -1.116 1.278 -0.599 RESID 363 (S): -0.857 0.078 -0.262 -0.632 0.279 0.322 RESID 364 (S): -1.735 -0.097 0.204 -0.983 1.291 -0.218 RESID 365 (V): -1.807 -0.645 ----- 2.401 -0.918 0.400 RESID 366 (P): ----- -0.210 -0.571 0.469 -0.094 ----- RESID 367 (S): -2.582 -0.007 -1.080 -0.259 -0.043 0.005 RESID 368 (E): 1.112 0.017 ----- 0.019 0.005 0.101 RESID 369 (D): 0.523 -0.297 ----- 3.320 0.145 0.550 RESID 370 (E): -8.093 0.628 -0.793 -1.854 2.581 -0.838 RESID 371 (W): -2.061 -0.324 -2.050 3.308 1.294 0.652 RESID 372 (Y): -1.157 1.058 -1.027 -1.054 1.081 -0.865 RESID 373 (C): 5.296 -0.537 ----- 1.946 3.458 1.016 RESID 374 (P): ----- -0.088 -0.584 0.001 0.361 ----- RESID 375 (E): -2.248 -0.050 -0.908 -0.503 1.590 -0.687 RESID 376 (C): 7.175 -0.271 ----- 2.747 5.277 0.502 RESID 377 (R): -3.660 -0.111 -121.491 ----- 1.587 -0.018 RESID 378 (N): 3.420 0.232 -1.951 -1.519 0.929 0.473 DATA CS_STAT_INFO N RMS: 3.119 ppm Count: 61 Average Difference: -0.439 +/- 3.113 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 70 Average Difference: -0.075 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 17.237 ppm Count: 50 Average Difference: 2.537 +/- 17.223 ppm DATA CS_STAT_INFO CA RMS: 1.585 ppm Count: 66 Average Difference: -0.127 +/- 1.592 ppm DATA CS_STAT_INFO CB RMS: 2.355 ppm Count: 64 Average Difference: -0.954 +/- 2.170 ppm DATA CS_STAT_INFO HN RMS: 0.769 ppm Count: 61 Average Difference: -0.214 +/- 0.745 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 111.131 -0.779 RESID 312 (G): CA 44.546 44.546 44.666 -0.120 RESID 312 (G): H 7.809 7.809 8.340 -0.531 RESID 313 (P): HA 4.433 4.433 4.545 -0.112 RESID 313 (P): CA 62.527 62.527 62.509 0.018 RESID 313 (P): CB 31.680 31.680 32.590 -0.910 RESID 314 (S): N 120.711 120.711 114.969 5.742 RESID 314 (S): HA 4.331 4.331 4.187 0.144 RESID 314 (S): C 174.789 174.789 174.618 0.171 RESID 314 (S): CA 60.627 60.627 59.758 0.869 RESID 314 (S): CB 63.925 63.925 63.363 0.562 RESID 314 (S): H 10.435 10.435 8.288 2.147 RESID 315 (C): N 125.240 125.240 121.409 3.831 RESID 315 (C): HA 4.698 4.698 4.672 0.026 RESID 315 (C): C 176.852 176.852 174.016 2.836 RESID 315 (C): CA 58.281 58.281 58.034 0.247 RESID 315 (C): CB 32.487 32.487 28.153 4.334 RESID 315 (C): H 9.159 9.159 7.939 1.220 RESID 316 (K): N 127.250 127.250 124.600 2.650 RESID 316 (K): HA 4.005 4.005 4.300 -0.295 RESID 316 (K): C 176.341 176.341 177.056 -0.715 RESID 316 (K): CA 58.026 58.026 56.349 1.677 RESID 316 (K): CB 32.116 32.116 32.890 -0.774 RESID 316 (K): H 8.951 8.951 8.316 0.635 RESID 317 (H): N 121.622 121.622 117.756 3.866 RESID 317 (H): HA 4.367 4.367 4.490 -0.123 RESID 317 (H): C 176.348 176.348 176.662 -0.314 RESID 317 (H): CA 59.351 59.351 58.300 1.051 RESID 317 (H): CB 31.034 31.034 29.964 1.070 RESID 317 (H): H 8.882 8.882 7.930 0.952 RESID 318 (C): N 115.222 115.222 116.008 -0.786 RESID 318 (C): HA 4.839 4.839 4.819 0.020 RESID 318 (C): C 176.909 176.909 175.172 1.737 RESID 318 (C): CA 58.040 58.040 57.171 0.869 RESID 318 (C): CB 31.925 31.925 28.010 3.915 RESID 318 (C): H 8.081 8.081 8.326 -0.245 RESID 319 (K): N 119.827 119.827 121.352 -1.525 RESID 319 (K): HA 3.886 3.886 3.925 -0.039 RESID 319 (K): C 174.670 174.670 177.909 -3.239 RESID 319 (K): CA 57.728 57.728 59.872 -2.144 RESID 319 (K): CB 28.902 28.902 32.223 -3.321 RESID 319 (K): H 7.895 7.895 7.909 -0.014 RESID 320 (D): N 117.610 117.610 117.209 0.401 RESID 320 (D): HA 4.206 4.206 4.450 -0.244 RESID 320 (D): C 174.861 174.861 176.815 -1.954 RESID 320 (D): CA 54.551 54.551 56.397 -1.846 RESID 320 (D): CB 38.354 38.354 40.406 -2.052 RESID 320 (D): H 8.873 8.873 8.579 0.294 RESID 321 (D): N 118.813 118.813 119.729 -0.916 RESID 321 (D): HA 4.595 4.595 4.828 -0.233 RESID 321 (D): C 176.386 176.386 176.723 -0.337 RESID 321 (D): CA 53.781 53.781 53.228 0.553 RESID 321 (D): CB 40.782 40.782 40.295 0.486 RESID 321 (D): H 7.212 7.212 7.486 -0.274 RESID 322 (V): N 122.228 122.228 120.283 1.945 RESID 322 (V): HA 3.866 3.866 3.683 0.183 RESID 322 (V): CA 63.885 63.885 65.189 -1.304 RESID 322 (V): CB 31.385 31.385 31.672 -0.287 RESID 322 (V): H 8.060 8.060 7.773 0.287 RESID 323 (N): N 117.787 117.787 115.449 2.338 RESID 323 (N): HA 4.710 4.710 4.528 0.182 RESID 323 (N): CA 54.065 54.065 54.133 -0.068 RESID 323 (N): CB 38.876 38.876 38.380 0.496 RESID 323 (N): H 8.486 8.486 8.476 0.010 RESID 324 (R): N 120.106 120.106 120.253 -0.147 RESID 324 (R): HA 4.632 4.632 4.297 0.335 RESID 324 (R): C 175.881 175.881 175.255 0.626 RESID 324 (R): CA 54.488 54.488 55.688 -1.200 RESID 324 (R): CB 32.709 32.709 31.154 1.555 RESID 324 (R): H 7.955 7.955 7.537 0.418 RESID 325 (L): N 123.983 123.983 121.951 2.032 RESID 325 (L): HA 4.422 4.422 4.459 -0.037 RESID 325 (L): C 177.647 177.647 176.835 0.812 RESID 325 (L): CA 54.910 54.910 55.063 -0.153 RESID 325 (L): CB 42.720 42.720 43.082 -0.362 RESID 325 (L): H 8.423 8.423 8.171 0.252 RESID 326 (C): N 123.693 123.693 124.751 -1.058 RESID 326 (C): HA 4.474 4.474 4.818 -0.344 RESID 326 (C): C 174.472 174.472 175.802 -1.330 RESID 326 (C): CA 60.503 60.503 57.264 3.239 RESID 326 (C): CB 32.551 32.551 30.434 2.117 RESID 326 (C): H 9.277 9.277 8.567 0.710 RESID 327 (R): N 126.881 126.881 124.504 2.377 RESID 327 (R): HA 4.579 4.579 4.091 0.488 RESID 327 (R): C 175.128 175.128 177.812 -2.684 RESID 327 (R): CA 56.522 56.522 58.716 -2.194 RESID 327 (R): CB 29.116 29.116 30.174 -1.058 RESID 327 (R): H 8.880 8.880 8.755 0.125 RESID 328 (V): N 123.112 123.112 118.062 5.050 RESID 328 (V): HA 4.139 4.139 3.798 0.341 RESID 328 (V): C 176.618 176.618 176.824 -0.206 RESID 328 (V): CA 65.790 65.790 65.176 0.614 RESID 328 (V): CB 32.296 32.296 31.841 0.455 RESID 328 (V): H 9.058 9.058 7.878 1.180 RESID 329 (C): N 117.822 117.822 116.679 1.143 RESID 329 (C): HA 4.975 4.975 4.765 0.210 RESID 329 (C): C 174.466 174.466 173.427 1.039 RESID 329 (C): CA 58.446 58.446 56.428 2.018 RESID 329 (C): CB 31.850 31.850 25.802 6.048 RESID 329 (C): H 8.372 8.372 7.670 0.702 RESID 330 (A): N 130.671 130.671 124.532 6.139 RESID 330 (A): HA 4.575 4.575 4.465 0.110 RESID 330 (A): C 175.000 175.000 175.226 -0.226 RESID 330 (A): CA 50.393 50.393 51.068 -0.675 RESID 330 (A): CB 19.244 19.244 20.842 -1.598 RESID 330 (A): H 7.030 7.030 7.522 -0.492 RESID 331 (C): N 118.585 118.585 120.327 -1.742 RESID 331 (C): HA 3.587 3.587 4.599 -1.012 RESID 331 (C): C 177.953 177.953 176.001 1.952 RESID 331 (C): CA 60.241 60.241 60.353 -0.112 RESID 331 (C): CB 30.524 30.524 27.915 2.609 RESID 331 (C): H 7.081 7.081 8.670 -1.589 RESID 332 (H): N 127.546 127.546 127.212 0.334 RESID 332 (H): HA 4.752 4.752 4.254 0.498 RESID 332 (H): C 174.236 174.236 174.441 -0.205 RESID 332 (H): CA 56.287 56.287 58.403 -2.116 RESID 332 (H): CB 28.769 28.769 29.910 -1.141 RESID 332 (H): H 9.757 9.757 8.890 0.867 RESID 333 (L): N 118.061 118.061 118.717 -0.656 RESID 333 (L): HA 4.580 4.580 4.250 0.330 RESID 333 (L): C 177.564 177.564 177.559 0.005 RESID 333 (L): CA 56.046 56.046 53.729 2.317 RESID 333 (L): CB 42.986 42.986 42.831 0.155 RESID 333 (L): H 8.773 8.773 7.880 0.893 RESID 334 (C): N 118.393 118.393 120.570 -2.177 RESID 334 (C): HA 5.084 5.084 4.168 0.916 RESID 334 (C): C 176.736 176.736 175.922 0.814 RESID 334 (C): CA 58.973 58.973 59.621 -0.648 RESID 334 (C): CB 32.481 32.481 26.274 6.207 RESID 334 (C): H 8.310 8.310 9.258 -0.948 RESID 335 (G): N 115.992 115.992 112.794 3.198 RESID 335 (G): C 172.059 172.059 175.205 -3.146 RESID 335 (G): CA 45.652 45.652 45.351 0.301 RESID 335 (G): H 8.596 8.596 8.206 0.390 RESID 336 (G): N 111.360 111.360 106.858 4.502 RESID 336 (G): C 174.101 174.101 173.909 0.192 RESID 336 (G): CA 44.987 44.987 43.837 1.150 RESID 336 (G): H 9.594 9.594 8.127 1.467 RESID 337 (R): N 118.859 118.859 118.324 0.535 RESID 337 (R): HA 4.413 4.413 4.488 -0.075 RESID 337 (R): C 177.635 177.635 175.596 2.039 RESID 337 (R): CA 55.364 55.364 55.320 0.044 RESID 337 (R): CB 31.337 31.337 30.884 0.453 RESID 337 (R): H 8.827 8.827 8.618 0.209 RESID 338 (Q): N 120.950 120.950 120.087 0.863 RESID 338 (Q): HA 4.376 4.376 4.284 0.092 RESID 338 (Q): C 176.420 176.420 174.934 1.486 RESID 338 (Q): CA 55.694 55.694 56.399 -0.705 RESID 338 (Q): CB 28.096 28.096 29.183 -1.087 RESID 338 (Q): H 9.568 9.568 8.079 1.489 RESID 339 (D): N 117.880 117.880 121.631 -3.751 RESID 339 (D): HA 4.625 4.625 4.377 0.248 RESID 339 (D): CA 55.283 55.283 54.600 0.683 RESID 339 (D): CB 41.092 41.092 39.578 1.514 RESID 339 (D): H 9.681 9.681 8.743 0.938 RESID 340 (P): HA 4.140 4.140 3.893 0.247 RESID 340 (P): C 177.463 177.463 177.985 -0.522 RESID 340 (P): CA 65.883 65.883 64.670 1.213 RESID 340 (P): CB 30.045 30.045 31.877 -1.832 RESID 341 (D): N 115.117 115.117 115.113 0.004 RESID 341 (D): HA 4.642 4.642 4.356 0.286 RESID 341 (D): C 175.663 175.663 176.689 -1.026 RESID 341 (D): CA 54.735 54.735 56.270 -1.535 RESID 341 (D): CB 39.135 39.135 39.519 -0.384 RESID 341 (D): H 9.176 9.176 8.624 0.552 RESID 342 (K): N 117.582 117.582 117.408 0.174 RESID 342 (K): HA 4.351 4.351 4.207 0.144 RESID 342 (K): CA 54.496 54.496 55.948 -1.452 RESID 342 (K): CB 33.968 33.968 32.969 0.999 RESID 342 (K): H 8.056 8.056 7.454 0.602 RESID 343 (Q): N 119.535 119.535 120.052 -0.517 RESID 343 (Q): HA 4.510 4.510 3.961 0.549 RESID 343 (Q): C 175.176 175.176 174.833 0.343 RESID 343 (Q): CA 54.652 54.652 55.754 -1.102 RESID 343 (Q): CB 29.270 29.270 28.777 0.493 RESID 343 (Q): H 7.174 7.174 7.119 0.055 RESID 344 (L): N 124.836 124.836 127.835 -2.999 RESID 344 (L): HA 4.307 4.307 4.567 -0.260 RESID 344 (L): CA 53.564 53.564 54.256 -0.692 RESID 344 (L): CB 44.381 44.381 44.553 -0.172 RESID 344 (L): H 8.215 8.215 8.545 -0.330 RESID 345 (M): N 119.349 119.349 122.775 -3.426 RESID 345 (M): HA 5.433 5.433 5.370 0.063 RESID 345 (M): C 175.462 175.462 175.604 -0.142 RESID 345 (M): CA 52.877 52.877 53.950 -1.073 RESID 345 (M): CB 32.312 32.312 35.489 -3.177 RESID 345 (M): H 8.086 8.086 8.177 -0.091 RESID 346 (C): N 124.792 124.792 125.090 -0.298 RESID 346 (C): HA 4.751 4.751 4.648 0.103 RESID 346 (C): C 177.998 177.998 176.105 1.893 RESID 346 (C): CA 60.088 60.088 58.761 1.327 RESID 346 (C): CB 32.345 32.345 28.998 3.347 RESID 346 (C): H 9.088 9.088 9.191 -0.103 RESID 347 (D): N 129.440 129.440 128.389 1.051 RESID 347 (D): HA 4.624 4.624 4.659 -0.035 RESID 347 (D): C 174.755 174.755 177.781 -3.026 RESID 347 (D): CA 57.932 57.932 56.610 1.322 RESID 347 (D): CB 41.115 41.115 40.878 0.237 RESID 347 (D): H 9.154 9.154 8.844 0.310 RESID 348 (E): N 124.253 124.253 118.221 6.032 RESID 348 (E): HA 4.895 4.895 4.228 0.667 RESID 348 (E): C 176.439 176.439 177.474 -1.035 RESID 348 (E): CA 58.673 58.673 58.562 0.111 RESID 348 (E): CB 30.510 30.510 30.103 0.407 RESID 348 (E): H 9.615 9.615 8.707 0.908 RESID 349 (C): N 119.153 119.153 116.535 2.618 RESID 349 (C): HA 4.778 4.778 4.693 0.085 RESID 349 (C): CA 60.216 60.216 59.138 1.078 RESID 349 (C): CB 32.008 32.008 28.485 3.523 RESID 349 (C): H 8.522 8.522 7.672 0.850 RESID 350 (D): N 115.218 115.218 118.346 -3.128 RESID 350 (D): HA 4.492 4.492 4.401 0.091 RESID 350 (D): CA 55.086 55.086 55.687 -0.601 RESID 350 (D): CB 41.386 41.386 38.370 3.016 RESID 350 (D): H 7.813 7.813 8.778 -0.965 RESID 351 (M): N 117.029 117.029 116.747 0.282 RESID 351 (M): HA 4.520 4.520 4.729 -0.209 RESID 351 (M): C 173.497 173.497 174.700 -1.203 RESID 351 (M): CA 54.706 54.706 54.127 0.579 RESID 351 (M): CB 34.605 34.605 36.968 -2.363 RESID 351 (M): H 8.162 8.162 7.619 0.543 RESID 352 (A): N 123.068 123.068 122.919 0.149 RESID 352 (A): HA 5.528 5.528 5.048 0.480 RESID 352 (A): C 177.545 177.545 176.430 1.115 RESID 352 (A): CA 49.943 49.943 51.471 -1.528 RESID 352 (A): CB 22.111 22.111 20.320 1.791 RESID 352 (A): H 8.499 8.499 8.231 0.268 RESID 353 (F): N 116.057 116.057 119.028 -2.971 RESID 353 (F): HA 5.106 5.106 4.906 0.200 RESID 353 (F): C 176.868 176.868 176.684 0.184 RESID 353 (F): CA 56.416 56.416 57.167 -0.751 RESID 353 (F): CB 43.111 43.111 43.402 -0.291 RESID 353 (F): H 9.164 9.164 8.256 0.908 RESID 354 (H): N 124.053 124.053 121.680 2.373 RESID 354 (H): HA 4.650 4.650 4.305 0.345 RESID 354 (H): C 180.505 180.505 177.039 3.466 RESID 354 (H): CA 58.931 58.931 56.763 2.168 RESID 354 (H): CB 31.235 31.235 29.600 1.635 RESID 354 (H): H 9.388 9.388 8.991 0.397 RESID 355 (I): N 115.081 115.081 117.044 -1.963 RESID 355 (I): HA 3.928 3.928 3.677 0.251 RESID 355 (I): C 175.451 175.451 175.902 -0.451 RESID 355 (I): CA 65.726 65.726 64.149 1.577 RESID 355 (I): CB 36.292 36.292 37.060 -0.768 RESID 355 (I): H 8.568 8.568 8.343 0.225 RESID 356 (Y): N 110.787 110.787 112.412 -1.625 RESID 356 (Y): HA 4.801 4.801 4.643 0.158 RESID 356 (Y): C 177.073 177.073 175.490 1.583 RESID 356 (Y): CA 55.362 55.362 57.480 -2.118 RESID 356 (Y): CB 36.767 36.767 38.343 -1.577 RESID 356 (Y): H 6.117 6.117 7.476 -1.359 RESID 357 (C): N 121.584 121.584 117.782 3.802 RESID 357 (C): HA 4.537 4.537 3.794 0.743 RESID 357 (C): C 174.868 174.868 175.118 -0.250 RESID 357 (C): CA 62.349 62.349 59.375 2.974 RESID 357 (C): CB 31.087 31.087 26.327 4.760 RESID 357 (C): H 7.603 7.603 6.889 0.714 RESID 358 (L): N 119.134 119.134 120.816 -1.682 RESID 358 (L): HA 4.040 4.040 4.267 -0.227 RESID 358 (L): CA 55.465 55.465 55.034 0.431 RESID 358 (L): CB 44.020 44.020 42.236 1.784 RESID 358 (L): H 6.387 6.387 7.299 -0.912 RESID 359 (D): N 117.020 117.020 121.830 -4.810 RESID 359 (D): HA 4.985 4.985 4.498 0.487 RESID 359 (D): CA 50.354 50.354 56.038 -5.684 RESID 359 (D): CB 43.465 43.465 39.690 3.776 RESID 359 (D): H 8.167 8.167 8.580 -0.413 RESID 360 (P): HA 5.202 5.202 4.503 0.699 RESID 360 (P): CA 62.131 62.131 61.710 0.421 RESID 360 (P): CB 33.173 33.173 31.504 1.669 RESID 361 (P): HA 4.462 4.462 4.488 -0.026 RESID 361 (P): C 177.733 177.733 177.373 0.360 RESID 361 (P): CA 63.068 63.068 61.761 1.307 RESID 361 (P): CB 32.301 32.301 32.989 -0.688 RESID 362 (L): N 121.043 121.043 120.967 0.076 RESID 362 (L): HA 4.761 4.761 4.433 0.328 RESID 362 (L): C 177.392 177.392 178.851 -1.459 RESID 362 (L): CA 53.621 53.621 54.891 -1.270 RESID 362 (L): CB 43.759 43.759 42.236 1.523 RESID 362 (L): H 7.798 7.798 8.459 -0.661 RESID 363 (S): N 115.324 115.324 117.553 -2.229 RESID 363 (S): HA 4.377 4.377 4.298 0.079 RESID 363 (S): C 174.070 174.070 174.686 -0.616 RESID 363 (S): CA 59.341 59.341 60.331 -0.990 RESID 363 (S): CB 63.871 63.871 63.410 0.461 RESID 363 (S): H 8.899 8.899 8.686 0.213 RESID 364 (S): N 112.898 112.898 114.990 -2.092 RESID 364 (S): HA 4.451 4.451 4.510 -0.059 RESID 364 (S): C 173.066 173.066 173.066 0.000 RESID 364 (S): CA 56.852 56.852 57.744 -0.892 RESID 364 (S): CB 65.197 65.197 63.607 1.590 RESID 364 (S): H 7.460 7.460 7.646 -0.186 RESID 365 (V): N 123.433 123.433 125.333 -1.900 RESID 365 (V): HA 3.820 3.820 4.356 -0.536 RESID 365 (V): CA 61.613 61.613 58.956 2.657 RESID 365 (V): CB 32.428 32.428 32.368 0.060 RESID 365 (V): H 8.695 8.695 8.361 0.334 RESID 366 (P): HA 4.457 4.457 4.618 -0.161 RESID 366 (P): C 175.679 175.679 176.289 -0.610 RESID 366 (P): CA 63.224 63.224 62.959 0.265 RESID 366 (P): CB 32.526 32.526 32.640 -0.114 RESID 367 (S): N 116.079 116.079 118.319 -2.240 RESID 367 (S): HA 4.456 4.456 4.452 0.004 RESID 367 (S): C 174.796 174.796 175.932 -1.136 RESID 367 (S): CA 58.855 58.855 59.535 -0.680 RESID 367 (S): CB 64.091 64.091 64.251 -0.160 RESID 367 (S): H 8.648 8.648 8.588 0.060 RESID 368 (E): N 122.642 122.642 120.907 1.735 RESID 368 (E): HA 4.275 4.275 4.227 0.048 RESID 368 (E): CA 57.631 57.631 57.555 0.076 RESID 368 (E): CB 30.124 30.124 30.073 0.051 RESID 368 (E): H 8.629 8.629 8.565 0.064 RESID 369 (D): N 120.686 120.686 120.347 0.339 RESID 369 (D): HA 4.332 4.332 4.689 -0.357 RESID 369 (D): CA 57.181 57.181 53.709 3.472 RESID 369 (D): CB 41.404 41.404 40.809 0.595 RESID 369 (D): H 8.614 8.614 8.129 0.485 RESID 370 (E): N 115.631 115.631 122.166 -6.535 RESID 370 (E): HA 4.861 4.861 4.282 0.579 RESID 370 (E): C 175.047 175.047 175.997 -0.950 RESID 370 (E): CA 54.687 54.687 56.700 -2.013 RESID 370 (E): CB 32.837 32.837 30.159 2.678 RESID 370 (E): H 7.823 7.823 8.555 -0.732 RESID 371 (W): N 124.056 124.056 124.594 -0.538 RESID 371 (W): HA 4.311 4.311 4.679 -0.368 RESID 371 (W): C 171.586 171.586 173.869 -2.283 RESID 371 (W): CA 59.845 59.845 55.967 3.878 RESID 371 (W): CB 31.317 31.317 30.469 0.848 RESID 371 (W): H 9.205 9.205 8.539 0.666 RESID 372 (Y): N 122.933 122.933 121.793 1.140 RESID 372 (Y): HA 5.217 5.217 4.106 1.111 RESID 372 (Y): C 173.821 173.821 175.198 -1.377 RESID 372 (Y): CA 54.963 54.963 55.496 -0.533 RESID 372 (Y): CB 41.593 41.593 39.606 1.987 RESID 372 (Y): H 6.907 6.907 7.854 -0.947 RESID 373 (C): N 127.647 127.647 120.271 7.376 RESID 373 (C): HA 3.530 3.530 3.477 0.053 RESID 373 (C): CA 57.539 57.539 55.045 2.494 RESID 373 (C): CB 30.549 30.549 26.832 3.717 RESID 373 (C): H 9.310 9.310 7.848 1.462 RESID 374 (P): HA 3.987 3.987 4.011 -0.024 RESID 374 (P): C 178.008 178.008 178.277 -0.269 RESID 374 (P): CA 65.504 65.504 65.447 0.057 RESID 374 (P): CB 32.293 32.293 31.669 0.624 RESID 375 (E): N 116.759 116.759 116.671 0.088 RESID 375 (E): HA 4.237 4.237 4.087 0.150 RESID 375 (E): C 177.054 177.054 177.681 -0.627 RESID 375 (E): CA 58.479 58.479 58.856 -0.377 RESID 375 (E): CB 30.939 30.939 29.098 1.841 RESID 375 (E): H 8.111 8.111 8.717 -0.606 RESID 376 (C): N 122.642 122.642 117.243 5.399 RESID 376 (C): HA 4.055 4.055 4.159 -0.104 RESID 376 (C): CA 62.498 62.498 62.437 0.062 RESID 376 (C): CB 31.379 31.379 26.754 4.625 RESID 376 (C): H 8.075 8.075 7.423 0.652 RESID 377 (R): N 117.680 117.680 119.745 -2.065 RESID 377 (R): HA 3.948 3.948 4.004 -0.056 RESID 377 (R): C 56.425 56.425 177.696 -121.271 RESID 377 (R): CB 30.678 30.678 30.120 0.558 RESID 377 (R): H 7.856 7.856 7.877 -0.021 RESID 378 (N): N 119.726 119.726 116.072 3.654 RESID 378 (N): HA 4.695 4.695 4.680 0.015 RESID 378 (N): C 173.554 173.554 174.550 -0.996 RESID 378 (N): CA 53.204 53.204 53.166 0.038 RESID 378 (N): CB 39.516 39.516 38.665 0.851 RESID 378 (N): H 8.189 8.189 7.849 0.340 N HA C CA CB H RESID 313 (P): ----- -0.112 ----- 0.018 -0.910 ----- RESID 314 (S): 5.742 0.144 0.171 0.869 0.562 2.147 RESID 315 (C): 3.831 0.026 2.836 0.247 4.334 1.220 RESID 316 (K): 2.650 -0.295 -0.715 1.677 -0.774 0.635 RESID 317 (H): 3.866 -0.123 -0.314 1.051 1.070 0.952 RESID 318 (C): -0.786 0.020 1.737 0.869 3.915 -0.245 RESID 319 (K): -1.525 -0.039 -3.239 -2.144 -3.321 -0.014 RESID 320 (D): 0.401 -0.244 -1.954 -1.846 -2.052 0.294 RESID 321 (D): -0.916 -0.233 -0.337 0.553 0.486 -0.274 RESID 322 (V): 1.945 0.183 ----- -1.304 -0.287 0.287 RESID 323 (N): 2.338 0.182 ----- -0.068 0.496 0.010 RESID 324 (R): -0.147 0.335 0.626 -1.200 1.555 0.418 RESID 325 (L): 2.032 -0.037 0.812 -0.153 -0.362 0.252 RESID 326 (C): -1.058 -0.344 -1.330 3.239 2.117 0.710 RESID 327 (R): 2.377 0.488 -2.684 -2.194 -1.058 0.125 RESID 328 (V): 5.050 0.341 -0.206 0.614 0.455 1.180 RESID 329 (C): 1.143 0.210 1.039 2.018 6.048 0.702 RESID 330 (A): 6.139 0.110 -0.226 -0.675 -1.598 -0.492 RESID 331 (C): -1.742 -1.012 1.952 -0.112 2.609 -1.589 RESID 332 (H): 0.334 0.498 -0.205 -2.116 -1.141 0.867 RESID 333 (L): -0.656 0.330 0.005 2.317 0.155 0.893 RESID 334 (C): -2.177 0.916 0.814 -0.648 6.207 -0.948 RESID 335 (G): 3.198 ----- -3.146 0.301 ----- 0.390 RESID 336 (G): 4.502 ----- 0.192 1.150 ----- 1.467 RESID 337 (R): 0.535 -0.075 2.039 0.044 0.453 0.209 RESID 338 (Q): 0.863 0.092 1.486 -0.705 -1.087 1.489 RESID 339 (D): -3.751 0.248 ----- 0.683 1.514 0.938 RESID 340 (P): ----- 0.247 -0.522 1.213 -1.832 ----- RESID 341 (D): 0.004 0.286 -1.026 -1.535 -0.384 0.552 RESID 342 (K): 0.174 0.144 ----- -1.452 0.999 0.602 RESID 343 (Q): -0.517 0.549 0.343 -1.102 0.493 0.055 RESID 344 (L): -2.999 -0.260 ----- -0.692 -0.172 -0.330 RESID 345 (M): -3.426 0.063 -0.142 -1.073 -3.177 -0.091 RESID 346 (C): -0.298 0.103 1.893 1.327 3.347 -0.103 RESID 347 (D): 1.051 -0.035 -3.026 1.322 0.237 0.310 RESID 348 (E): 6.032 0.667 -1.035 0.111 0.407 0.908 RESID 349 (C): 2.618 0.085 ----- 1.078 3.523 0.850 RESID 350 (D): -3.128 0.091 ----- -0.601 3.016 -0.965 RESID 351 (M): 0.282 -0.209 -1.203 0.579 -2.363 0.543 RESID 352 (A): 0.149 0.480 1.115 -1.528 1.791 0.268 RESID 353 (F): -2.971 0.200 0.184 -0.751 -0.291 0.908 RESID 354 (H): 2.373 0.345 3.466 2.168 1.635 0.397 RESID 355 (I): -1.963 0.251 -0.451 1.577 -0.768 0.225 RESID 356 (Y): -1.625 0.158 1.583 -2.118 -1.577 -1.359 RESID 357 (C): 3.802 0.743 -0.250 2.974 4.760 0.714 RESID 358 (L): -1.682 -0.227 ----- 0.431 1.784 -0.912 RESID 359 (D): -4.810 0.487 ----- -5.684 3.776 -0.413 RESID 360 (P): ----- 0.699 ----- 0.421 1.669 ----- RESID 361 (P): ----- -0.026 0.360 1.307 -0.688 ----- RESID 362 (L): 0.076 0.328 -1.459 -1.270 1.523 -0.661 RESID 363 (S): -2.229 0.079 -0.616 -0.990 0.461 0.213 RESID 364 (S): -2.092 -0.059 0.000 -0.892 1.590 -0.186 RESID 365 (V): -1.900 -0.536 ----- 2.657 0.060 0.334 RESID 366 (P): ----- -0.161 -0.610 0.265 -0.114 ----- RESID 367 (S): -2.240 0.004 -1.136 -0.680 -0.160 0.060 RESID 368 (E): 1.735 0.048 ----- 0.076 0.051 0.064 RESID 369 (D): 0.339 -0.357 ----- 3.472 0.595 0.485 RESID 370 (E): -6.535 0.579 -0.950 -2.013 2.678 -0.732 RESID 371 (W): -0.538 -0.368 -2.283 3.878 0.848 0.666 RESID 372 (Y): 1.140 1.111 -1.377 -0.533 1.987 -0.947 RESID 373 (C): 7.376 0.053 ----- 2.494 3.717 1.462 RESID 374 (P): ----- -0.024 -0.269 0.057 0.624 ----- RESID 375 (E): 0.088 0.150 -0.627 -0.377 1.841 -0.606 RESID 376 (C): 5.399 -0.104 ----- 0.062 4.625 0.652 RESID 377 (R): -2.065 -0.056 -121.271 ----- 0.558 -0.021 RESID 378 (N): 3.654 0.015 -0.996 0.038 0.851 0.340 DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 61 Average Difference: -0.470 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 70 Average Difference: -0.111 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 17.211 ppm Count: 50 Average Difference: 2.619 +/- 17.184 ppm DATA CS_STAT_INFO CA RMS: 1.608 ppm Count: 66 Average Difference: -0.100 +/- 1.617 ppm DATA CS_STAT_INFO CB RMS: 2.214 ppm Count: 64 Average Difference: -0.895 +/- 2.041 ppm DATA CS_STAT_INFO HN RMS: 0.760 ppm Count: 61 Average Difference: -0.236 +/- 0.728 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 109.650 0.702 RESID 312 (G): CA 44.546 44.546 44.553 -0.007 RESID 312 (G): H 7.809 7.809 8.213 -0.404 RESID 313 (P): HA 4.433 4.433 4.402 0.031 RESID 313 (P): CA 62.527 62.527 62.889 -0.362 RESID 313 (P): CB 31.680 31.680 32.776 -1.095 RESID 314 (S): N 120.711 120.711 115.166 5.545 RESID 314 (S): HA 4.331 4.331 4.242 0.089 RESID 314 (S): C 174.789 174.789 174.510 0.279 RESID 314 (S): CA 60.627 60.627 59.939 0.688 RESID 314 (S): CB 63.925 63.925 63.561 0.364 RESID 314 (S): H 10.435 10.435 8.451 1.984 RESID 315 (C): N 125.240 125.240 119.697 5.543 RESID 315 (C): HA 4.698 4.698 4.658 0.040 RESID 315 (C): C 176.852 176.852 174.782 2.070 RESID 315 (C): CA 58.281 58.281 58.191 0.090 RESID 315 (C): CB 32.487 32.487 27.770 4.717 RESID 315 (C): H 9.159 9.159 7.953 1.206 RESID 316 (K): N 127.250 127.250 125.834 1.416 RESID 316 (K): HA 4.005 4.005 4.251 -0.246 RESID 316 (K): C 176.341 176.341 177.003 -0.662 RESID 316 (K): CA 58.026 58.026 57.413 0.613 RESID 316 (K): CB 32.116 32.116 32.595 -0.479 RESID 316 (K): H 8.951 8.951 8.621 0.330 RESID 317 (H): N 121.622 121.622 118.806 2.816 RESID 317 (H): HA 4.367 4.367 4.526 -0.159 RESID 317 (H): C 176.348 176.348 176.914 -0.566 RESID 317 (H): CA 59.351 59.351 59.077 0.275 RESID 317 (H): CB 31.034 31.034 29.294 1.740 RESID 317 (H): H 8.882 8.882 7.957 0.925 RESID 318 (C): N 115.222 115.222 116.961 -1.739 RESID 318 (C): HA 4.839 4.839 4.296 0.543 RESID 318 (C): C 176.909 176.909 175.955 0.954 RESID 318 (C): CA 58.040 58.040 61.720 -3.680 RESID 318 (C): CB 31.925 31.925 26.332 5.593 RESID 318 (C): H 8.081 8.081 7.755 0.326 RESID 319 (K): N 119.827 119.827 118.199 1.628 RESID 319 (K): HA 3.886 3.886 4.078 -0.192 RESID 319 (K): C 174.670 174.670 178.448 -3.778 RESID 319 (K): CA 57.728 57.728 59.050 -1.322 RESID 319 (K): CB 28.902 28.902 32.192 -3.290 RESID 319 (K): H 7.895 7.895 8.255 -0.360 RESID 320 (D): N 117.610 117.610 118.066 -0.456 RESID 320 (D): HA 4.206 4.206 4.478 -0.272 RESID 320 (D): C 174.861 174.861 176.969 -2.108 RESID 320 (D): CA 54.551 54.551 56.297 -1.746 RESID 320 (D): CB 38.354 38.354 40.981 -2.627 RESID 320 (D): H 8.873 8.873 7.665 1.208 RESID 321 (D): N 118.813 118.813 118.057 0.756 RESID 321 (D): HA 4.595 4.595 4.952 -0.357 RESID 321 (D): C 176.386 176.386 176.245 0.141 RESID 321 (D): CA 53.781 53.781 52.966 0.815 RESID 321 (D): CB 40.782 40.782 40.752 0.030 RESID 321 (D): H 7.212 7.212 7.655 -0.443 RESID 322 (V): N 122.228 122.228 120.091 2.137 RESID 322 (V): HA 3.866 3.866 3.709 0.157 RESID 322 (V): CA 63.885 63.885 65.272 -1.387 RESID 322 (V): CB 31.385 31.385 31.891 -0.506 RESID 322 (V): H 8.060 8.060 8.142 -0.082 RESID 323 (N): N 117.787 117.787 115.976 1.811 RESID 323 (N): HA 4.710 4.710 4.537 0.173 RESID 323 (N): CA 54.065 54.065 54.149 -0.084 RESID 323 (N): CB 38.876 38.876 38.323 0.553 RESID 323 (N): H 8.486 8.486 8.462 0.024 RESID 324 (R): N 120.106 120.106 120.014 0.092 RESID 324 (R): HA 4.632 4.632 4.329 0.303 RESID 324 (R): C 175.881 175.881 175.138 0.743 RESID 324 (R): CA 54.488 54.488 55.567 -1.079 RESID 324 (R): CB 32.709 32.709 31.280 1.429 RESID 324 (R): H 7.955 7.955 7.548 0.407 RESID 325 (L): N 123.983 123.983 121.764 2.219 RESID 325 (L): HA 4.422 4.422 4.476 -0.054 RESID 325 (L): C 177.647 177.647 176.821 0.826 RESID 325 (L): CA 54.910 54.910 54.962 -0.052 RESID 325 (L): CB 42.720 42.720 43.166 -0.446 RESID 325 (L): H 8.423 8.423 8.165 0.258 RESID 326 (C): N 123.693 123.693 125.349 -1.656 RESID 326 (C): HA 4.474 4.474 4.813 -0.339 RESID 326 (C): C 174.472 174.472 175.756 -1.284 RESID 326 (C): CA 60.503 60.503 57.318 3.185 RESID 326 (C): CB 32.551 32.551 29.492 3.059 RESID 326 (C): H 9.277 9.277 8.638 0.639 RESID 327 (R): N 126.881 126.881 125.622 1.259 RESID 327 (R): HA 4.579 4.579 4.155 0.424 RESID 327 (R): C 175.128 175.128 177.774 -2.646 RESID 327 (R): CA 56.522 56.522 58.457 -1.935 RESID 327 (R): CB 29.116 29.116 30.252 -1.135 RESID 327 (R): H 8.880 8.880 8.845 0.035 RESID 328 (V): N 123.112 123.112 117.729 5.383 RESID 328 (V): HA 4.139 4.139 3.770 0.369 RESID 328 (V): C 176.618 176.618 176.805 -0.187 RESID 328 (V): CA 65.790 65.790 64.544 1.246 RESID 328 (V): CB 32.296 32.296 32.037 0.259 RESID 328 (V): H 9.058 9.058 8.016 1.042 RESID 329 (C): N 117.822 117.822 117.477 0.345 RESID 329 (C): HA 4.975 4.975 4.731 0.244 RESID 329 (C): C 174.466 174.466 173.578 0.888 RESID 329 (C): CA 58.446 58.446 56.479 1.967 RESID 329 (C): CB 31.850 31.850 25.807 6.043 RESID 329 (C): H 8.372 8.372 7.677 0.695 RESID 330 (A): N 130.671 130.671 124.777 5.894 RESID 330 (A): HA 4.575 4.575 4.482 0.093 RESID 330 (A): C 175.000 175.000 175.272 -0.272 RESID 330 (A): CA 50.393 50.393 50.993 -0.600 RESID 330 (A): CB 19.244 19.244 20.874 -1.630 RESID 330 (A): H 7.030 7.030 7.515 -0.485 RESID 331 (C): N 118.585 118.585 119.940 -1.355 RESID 331 (C): HA 3.587 3.587 4.536 -0.949 RESID 331 (C): C 177.953 177.953 176.707 1.246 RESID 331 (C): CA 60.241 60.241 59.907 0.334 RESID 331 (C): CB 30.524 30.524 27.479 3.046 RESID 331 (C): H 7.081 7.081 8.679 -1.598 RESID 332 (H): N 127.546 127.546 127.655 -0.109 RESID 332 (H): HA 4.752 4.752 4.222 0.530 RESID 332 (H): C 174.236 174.236 174.464 -0.228 RESID 332 (H): CA 56.287 56.287 59.302 -3.015 RESID 332 (H): CB 28.769 28.769 30.024 -1.255 RESID 332 (H): H 9.757 9.757 8.851 0.906 RESID 333 (L): N 118.061 118.061 117.524 0.537 RESID 333 (L): HA 4.580 4.580 4.331 0.249 RESID 333 (L): C 177.564 177.564 177.574 -0.010 RESID 333 (L): CA 56.046 56.046 53.831 2.215 RESID 333 (L): CB 42.986 42.986 43.095 -0.109 RESID 333 (L): H 8.773 8.773 7.876 0.897 RESID 334 (C): N 118.393 118.393 120.373 -1.980 RESID 334 (C): HA 5.084 5.084 4.173 0.911 RESID 334 (C): C 176.736 176.736 175.931 0.805 RESID 334 (C): CA 58.973 58.973 59.629 -0.656 RESID 334 (C): CB 32.481 32.481 26.267 6.214 RESID 334 (C): H 8.310 8.310 9.249 -0.939 RESID 335 (G): N 115.992 115.992 112.769 3.223 RESID 335 (G): C 172.059 172.059 175.203 -3.144 RESID 335 (G): CA 45.652 45.652 45.332 0.320 RESID 335 (G): H 8.596 8.596 8.220 0.376 RESID 336 (G): N 111.360 111.360 107.066 4.294 RESID 336 (G): C 174.101 174.101 173.633 0.468 RESID 336 (G): CA 44.987 44.987 43.818 1.169 RESID 336 (G): H 9.594 9.594 8.138 1.456 RESID 337 (R): N 118.859 118.859 117.997 0.862 RESID 337 (R): HA 4.413 4.413 4.517 -0.104 RESID 337 (R): C 177.635 177.635 175.553 2.082 RESID 337 (R): CA 55.364 55.364 55.331 0.033 RESID 337 (R): CB 31.337 31.337 31.075 0.262 RESID 337 (R): H 8.827 8.827 8.644 0.183 RESID 338 (Q): N 120.950 120.950 120.441 0.509 RESID 338 (Q): HA 4.376 4.376 4.293 0.083 RESID 338 (Q): C 176.420 176.420 175.000 1.420 RESID 338 (Q): CA 55.694 55.694 56.503 -0.809 RESID 338 (Q): CB 28.096 28.096 29.168 -1.072 RESID 338 (Q): H 9.568 9.568 8.074 1.494 RESID 339 (D): N 117.880 117.880 119.618 -1.738 RESID 339 (D): HA 4.625 4.625 4.415 0.210 RESID 339 (D): CA 55.283 55.283 54.416 0.867 RESID 339 (D): CB 41.092 41.092 39.358 1.734 RESID 339 (D): H 9.681 9.681 8.677 1.004 RESID 340 (P): HA 4.140 4.140 3.941 0.199 RESID 340 (P): C 177.463 177.463 177.489 -0.026 RESID 340 (P): CA 65.883 65.883 64.862 1.022 RESID 340 (P): CB 30.045 30.045 31.834 -1.789 RESID 341 (D): N 115.117 115.117 115.110 0.007 RESID 341 (D): HA 4.642 4.642 4.334 0.308 RESID 341 (D): C 175.663 175.663 176.495 -0.832 RESID 341 (D): CA 54.735 54.735 55.798 -1.063 RESID 341 (D): CB 39.135 39.135 38.974 0.161 RESID 341 (D): H 9.176 9.176 8.794 0.382 RESID 342 (K): N 117.582 117.582 118.204 -0.622 RESID 342 (K): HA 4.351 4.351 4.315 0.036 RESID 342 (K): CA 54.496 54.496 55.717 -1.220 RESID 342 (K): CB 33.968 33.968 32.400 1.568 RESID 342 (K): H 8.056 8.056 7.440 0.616 RESID 343 (Q): N 119.535 119.535 118.406 1.129 RESID 343 (Q): HA 4.510 4.510 3.971 0.539 RESID 343 (Q): C 175.176 175.176 175.089 0.087 RESID 343 (Q): CA 54.652 54.652 55.731 -1.079 RESID 343 (Q): CB 29.270 29.270 29.119 0.151 RESID 343 (Q): H 7.174 7.174 7.032 0.142 RESID 344 (L): N 124.836 124.836 125.959 -1.123 RESID 344 (L): HA 4.307 4.307 4.681 -0.374 RESID 344 (L): CA 53.564 53.564 54.175 -0.611 RESID 344 (L): CB 44.381 44.381 44.236 0.145 RESID 344 (L): H 8.215 8.215 8.708 -0.493 RESID 345 (M): N 119.349 119.349 123.417 -4.068 RESID 345 (M): HA 5.433 5.433 5.217 0.216 RESID 345 (M): C 175.462 175.462 175.449 0.013 RESID 345 (M): CA 52.877 52.877 54.186 -1.309 RESID 345 (M): CB 32.312 32.312 35.080 -2.768 RESID 345 (M): H 8.086 8.086 8.283 -0.197 RESID 346 (C): N 124.792 124.792 125.105 -0.313 RESID 346 (C): HA 4.751 4.751 4.868 -0.117 RESID 346 (C): C 177.998 177.998 175.789 2.209 RESID 346 (C): CA 60.088 60.088 58.219 1.869 RESID 346 (C): CB 32.345 32.345 29.608 2.737 RESID 346 (C): H 9.088 9.088 8.939 0.149 RESID 347 (D): N 129.440 129.440 127.141 2.299 RESID 347 (D): HA 4.624 4.624 4.656 -0.032 RESID 347 (D): C 174.755 174.755 177.442 -2.687 RESID 347 (D): CA 57.932 57.932 56.587 1.345 RESID 347 (D): CB 41.115 41.115 40.856 0.259 RESID 347 (D): H 9.154 9.154 8.864 0.290 RESID 348 (E): N 124.253 124.253 117.867 6.386 RESID 348 (E): HA 4.895 4.895 4.284 0.611 RESID 348 (E): C 176.439 176.439 177.648 -1.209 RESID 348 (E): CA 58.673 58.673 58.209 0.464 RESID 348 (E): CB 30.510 30.510 29.848 0.662 RESID 348 (E): H 9.615 9.615 8.754 0.861 RESID 349 (C): N 119.153 119.153 116.619 2.534 RESID 349 (C): HA 4.778 4.778 4.498 0.280 RESID 349 (C): CA 60.216 60.216 58.586 1.630 RESID 349 (C): CB 32.008 32.008 28.536 3.472 RESID 349 (C): H 8.522 8.522 7.811 0.711 RESID 350 (D): N 115.218 115.218 119.653 -4.435 RESID 350 (D): HA 4.492 4.492 4.404 0.088 RESID 350 (D): CA 55.086 55.086 55.524 -0.438 RESID 350 (D): CB 41.386 41.386 38.318 3.068 RESID 350 (D): H 7.813 7.813 8.751 -0.938 RESID 351 (M): N 117.029 117.029 116.107 0.922 RESID 351 (M): HA 4.520 4.520 4.665 -0.145 RESID 351 (M): C 173.497 173.497 174.738 -1.241 RESID 351 (M): CA 54.706 54.706 54.246 0.460 RESID 351 (M): CB 34.605 34.605 36.664 -2.059 RESID 351 (M): H 8.162 8.162 7.459 0.703 RESID 352 (A): N 123.068 123.068 122.521 0.547 RESID 352 (A): HA 5.528 5.528 5.340 0.188 RESID 352 (A): C 177.545 177.545 176.310 1.235 RESID 352 (A): CA 49.943 49.943 51.139 -1.196 RESID 352 (A): CB 22.111 22.111 20.464 1.647 RESID 352 (A): H 8.499 8.499 8.436 0.063 RESID 353 (F): N 116.057 116.057 118.076 -2.019 RESID 353 (F): HA 5.106 5.106 4.928 0.178 RESID 353 (F): C 176.868 176.868 176.702 0.166 RESID 353 (F): CA 56.416 56.416 57.167 -0.751 RESID 353 (F): CB 43.111 43.111 42.979 0.132 RESID 353 (F): H 9.164 9.164 8.216 0.948 RESID 354 (H): N 124.053 124.053 121.311 2.742 RESID 354 (H): HA 4.650 4.650 4.312 0.338 RESID 354 (H): C 180.505 180.505 176.969 3.536 RESID 354 (H): CA 58.931 58.931 56.756 2.175 RESID 354 (H): CB 31.235 31.235 29.587 1.648 RESID 354 (H): H 9.388 9.388 8.993 0.395 RESID 355 (I): N 115.081 115.081 116.986 -1.905 RESID 355 (I): HA 3.928 3.928 3.617 0.311 RESID 355 (I): C 175.451 175.451 176.012 -0.561 RESID 355 (I): CA 65.726 65.726 63.973 1.753 RESID 355 (I): CB 36.292 36.292 36.891 -0.599 RESID 355 (I): H 8.568 8.568 8.109 0.459 RESID 356 (Y): N 110.787 110.787 112.502 -1.715 RESID 356 (Y): HA 4.801 4.801 4.662 0.139 RESID 356 (Y): C 177.073 177.073 175.457 1.616 RESID 356 (Y): CA 55.362 55.362 57.388 -2.026 RESID 356 (Y): CB 36.767 36.767 38.521 -1.754 RESID 356 (Y): H 6.117 6.117 7.476 -1.359 RESID 357 (C): N 121.584 121.584 117.899 3.685 RESID 357 (C): HA 4.537 4.537 3.749 0.788 RESID 357 (C): C 174.868 174.868 175.206 -0.338 RESID 357 (C): CA 62.349 62.349 59.143 3.206 RESID 357 (C): CB 31.087 31.087 25.954 5.133 RESID 357 (C): H 7.603 7.603 6.741 0.862 RESID 358 (L): N 119.134 119.134 121.018 -1.884 RESID 358 (L): HA 4.040 4.040 4.275 -0.235 RESID 358 (L): CA 55.465 55.465 55.098 0.367 RESID 358 (L): CB 44.020 44.020 42.167 1.853 RESID 358 (L): H 6.387 6.387 7.184 -0.797 RESID 359 (D): N 117.020 117.020 121.166 -4.146 RESID 359 (D): HA 4.985 4.985 4.470 0.515 RESID 359 (D): CA 50.354 50.354 55.689 -5.335 RESID 359 (D): CB 43.465 43.465 38.903 4.562 RESID 359 (D): H 8.167 8.167 8.476 -0.309 RESID 360 (P): HA 5.202 5.202 4.654 0.548 RESID 360 (P): CA 62.131 62.131 61.751 0.380 RESID 360 (P): CB 33.173 33.173 31.316 1.857 RESID 361 (P): HA 4.462 4.462 4.518 -0.056 RESID 361 (P): C 177.733 177.733 177.381 0.352 RESID 361 (P): CA 63.068 63.068 62.027 1.041 RESID 361 (P): CB 32.301 32.301 32.924 -0.623 RESID 362 (L): N 121.043 121.043 121.378 -0.335 RESID 362 (L): HA 4.761 4.761 4.459 0.302 RESID 362 (L): C 177.392 177.392 178.291 -0.899 RESID 362 (L): CA 53.621 53.621 54.770 -1.149 RESID 362 (L): CB 43.759 43.759 42.364 1.395 RESID 362 (L): H 7.798 7.798 8.411 -0.613 RESID 363 (S): N 115.324 115.324 116.422 -1.098 RESID 363 (S): HA 4.377 4.377 4.354 0.023 RESID 363 (S): C 174.070 174.070 174.435 -0.365 RESID 363 (S): CA 59.341 59.341 60.133 -0.791 RESID 363 (S): CB 63.871 63.871 63.529 0.342 RESID 363 (S): H 8.899 8.899 8.570 0.329 RESID 364 (S): N 112.898 112.898 114.304 -1.406 RESID 364 (S): HA 4.451 4.451 4.599 -0.148 RESID 364 (S): C 173.066 173.066 172.377 0.689 RESID 364 (S): CA 56.852 56.852 57.538 -0.686 RESID 364 (S): CB 65.197 65.197 65.025 0.172 RESID 364 (S): H 7.460 7.460 7.554 -0.094 RESID 365 (V): N 123.433 123.433 122.968 0.465 RESID 365 (V): HA 3.820 3.820 4.346 -0.526 RESID 365 (V): CA 61.613 61.613 59.995 1.618 RESID 365 (V): CB 32.428 32.428 32.718 -0.290 RESID 365 (V): H 8.695 8.695 8.315 0.380 RESID 366 (P): HA 4.457 4.457 4.658 -0.201 RESID 366 (P): C 175.679 175.679 176.373 -0.694 RESID 366 (P): CA 63.224 63.224 62.839 0.385 RESID 366 (P): CB 32.526 32.526 32.590 -0.064 RESID 367 (S): N 116.079 116.079 118.573 -2.494 RESID 367 (S): HA 4.456 4.456 4.347 0.109 RESID 367 (S): C 174.796 174.796 175.905 -1.109 RESID 367 (S): CA 58.855 58.855 59.145 -0.290 RESID 367 (S): CB 64.091 64.091 63.926 0.165 RESID 367 (S): H 8.648 8.648 8.560 0.088 RESID 368 (E): N 122.642 122.642 120.469 2.173 RESID 368 (E): HA 4.275 4.275 4.234 0.041 RESID 368 (E): CA 57.631 57.631 57.423 0.208 RESID 368 (E): CB 30.124 30.124 29.805 0.319 RESID 368 (E): H 8.629 8.629 8.613 0.016 RESID 369 (D): N 120.686 120.686 119.922 0.764 RESID 369 (D): HA 4.332 4.332 4.755 -0.423 RESID 369 (D): CA 57.181 57.181 53.938 3.243 RESID 369 (D): CB 41.404 41.404 41.406 -0.002 RESID 369 (D): H 8.614 8.614 8.035 0.579 RESID 370 (E): N 115.631 115.631 120.280 -4.649 RESID 370 (E): HA 4.861 4.861 4.489 0.372 RESID 370 (E): C 175.047 175.047 175.714 -0.667 RESID 370 (E): CA 54.687 54.687 55.139 -0.452 RESID 370 (E): CB 32.837 32.837 31.052 1.785 RESID 370 (E): H 7.823 7.823 8.457 -0.634 RESID 371 (W): N 124.056 124.056 124.457 -0.401 RESID 371 (W): HA 4.311 4.311 4.664 -0.353 RESID 371 (W): C 171.586 171.586 173.597 -2.011 RESID 371 (W): CA 59.845 59.845 56.301 3.544 RESID 371 (W): CB 31.317 31.317 30.470 0.847 RESID 371 (W): H 9.205 9.205 8.318 0.887 RESID 372 (Y): N 122.933 122.933 123.108 -0.175 RESID 372 (Y): HA 5.217 5.217 4.130 1.087 RESID 372 (Y): C 173.821 173.821 174.962 -1.141 RESID 372 (Y): CA 54.963 54.963 55.882 -0.919 RESID 372 (Y): CB 41.593 41.593 40.216 1.377 RESID 372 (Y): H 6.907 6.907 7.709 -0.802 RESID 373 (C): N 127.647 127.647 122.467 5.180 RESID 373 (C): HA 3.530 3.530 3.717 -0.187 RESID 373 (C): CA 57.539 57.539 55.680 1.859 RESID 373 (C): CB 30.549 30.549 26.604 3.945 RESID 373 (C): H 9.310 9.310 8.151 1.159 RESID 374 (P): HA 3.987 3.987 4.006 -0.019 RESID 374 (P): C 178.008 178.008 178.733 -0.725 RESID 374 (P): CA 65.504 65.504 65.427 0.077 RESID 374 (P): CB 32.293 32.293 31.857 0.436 RESID 375 (E): N 116.759 116.759 117.986 -1.227 RESID 375 (E): HA 4.237 4.237 4.098 0.140 RESID 375 (E): C 177.054 177.054 178.170 -1.116 RESID 375 (E): CA 58.479 58.479 58.949 -0.470 RESID 375 (E): CB 30.939 30.939 29.621 1.318 RESID 375 (E): H 8.111 8.111 8.794 -0.683 RESID 376 (C): N 122.642 122.642 115.736 6.906 RESID 376 (C): HA 4.055 4.055 4.856 -0.801 RESID 376 (C): CA 62.498 62.498 58.589 3.909 RESID 376 (C): CB 31.379 31.379 26.212 5.167 RESID 376 (C): H 8.075 8.075 7.750 0.325 RESID 377 (R): N 117.680 117.680 122.081 -4.401 RESID 377 (R): HA 3.948 3.948 4.053 -0.105 RESID 377 (R): C 56.425 56.425 177.079 -120.654 RESID 377 (R): CB 30.678 30.678 29.553 1.125 RESID 377 (R): H 7.856 7.856 8.044 -0.188 RESID 378 (N): N 119.726 119.726 115.257 4.469 RESID 378 (N): HA 4.695 4.695 4.679 0.016 RESID 378 (N): C 173.554 173.554 174.965 -1.411 RESID 378 (N): CA 53.204 53.204 53.017 0.188 RESID 378 (N): CB 39.516 39.516 37.952 1.564 RESID 378 (N): H 8.189 8.189 7.834 0.355 N HA C CA CB H RESID 313 (P): ----- 0.031 ----- -0.362 -1.095 ----- RESID 314 (S): 5.545 0.089 0.279 0.688 0.364 1.984 RESID 315 (C): 5.543 0.040 2.070 0.090 4.717 1.206 RESID 316 (K): 1.416 -0.246 -0.662 0.613 -0.479 0.330 RESID 317 (H): 2.816 -0.159 -0.566 0.275 1.740 0.925 RESID 318 (C): -1.739 0.543 0.954 -3.680 5.593 0.326 RESID 319 (K): 1.628 -0.192 -3.778 -1.322 -3.290 -0.360 RESID 320 (D): -0.456 -0.272 -2.108 -1.746 -2.627 1.208 RESID 321 (D): 0.756 -0.357 0.141 0.815 0.030 -0.443 RESID 322 (V): 2.137 0.157 ----- -1.387 -0.506 -0.082 RESID 323 (N): 1.811 0.173 ----- -0.084 0.553 0.024 RESID 324 (R): 0.092 0.303 0.743 -1.079 1.429 0.407 RESID 325 (L): 2.219 -0.054 0.826 -0.052 -0.446 0.258 RESID 326 (C): -1.656 -0.339 -1.284 3.185 3.059 0.639 RESID 327 (R): 1.259 0.424 -2.646 -1.935 -1.135 0.035 RESID 328 (V): 5.383 0.369 -0.187 1.246 0.259 1.042 RESID 329 (C): 0.345 0.244 0.888 1.967 6.043 0.695 RESID 330 (A): 5.894 0.093 -0.272 -0.600 -1.630 -0.485 RESID 331 (C): -1.355 -0.949 1.246 0.334 3.046 -1.598 RESID 332 (H): -0.109 0.530 -0.228 -3.015 -1.255 0.906 RESID 333 (L): 0.537 0.249 -0.010 2.215 -0.109 0.897 RESID 334 (C): -1.980 0.911 0.805 -0.656 6.214 -0.939 RESID 335 (G): 3.223 ----- -3.144 0.320 ----- 0.376 RESID 336 (G): 4.294 ----- 0.468 1.169 ----- 1.456 RESID 337 (R): 0.862 -0.104 2.082 0.033 0.262 0.183 RESID 338 (Q): 0.509 0.083 1.420 -0.809 -1.072 1.494 RESID 339 (D): -1.738 0.210 ----- 0.867 1.734 1.004 RESID 340 (P): ----- 0.199 -0.026 1.022 -1.789 ----- RESID 341 (D): 0.007 0.308 -0.832 -1.063 0.161 0.382 RESID 342 (K): -0.622 0.036 ----- -1.220 1.568 0.616 RESID 343 (Q): 1.129 0.539 0.087 -1.079 0.151 0.142 RESID 344 (L): -1.123 -0.374 ----- -0.611 0.145 -0.493 RESID 345 (M): -4.068 0.216 0.013 -1.309 -2.768 -0.197 RESID 346 (C): -0.313 -0.117 2.209 1.869 2.737 0.149 RESID 347 (D): 2.299 -0.032 -2.687 1.345 0.259 0.290 RESID 348 (E): 6.386 0.611 -1.209 0.464 0.662 0.861 RESID 349 (C): 2.534 0.280 ----- 1.630 3.472 0.711 RESID 350 (D): -4.435 0.088 ----- -0.438 3.068 -0.938 RESID 351 (M): 0.922 -0.145 -1.241 0.460 -2.059 0.703 RESID 352 (A): 0.547 0.188 1.235 -1.196 1.647 0.063 RESID 353 (F): -2.019 0.178 0.166 -0.751 0.132 0.948 RESID 354 (H): 2.742 0.338 3.536 2.175 1.648 0.395 RESID 355 (I): -1.905 0.311 -0.561 1.753 -0.599 0.459 RESID 356 (Y): -1.715 0.139 1.616 -2.026 -1.754 -1.359 RESID 357 (C): 3.685 0.788 -0.338 3.206 5.133 0.862 RESID 358 (L): -1.884 -0.235 ----- 0.367 1.853 -0.797 RESID 359 (D): -4.146 0.515 ----- -5.335 4.562 -0.309 RESID 360 (P): ----- 0.548 ----- 0.380 1.857 ----- RESID 361 (P): ----- -0.056 0.352 1.041 -0.623 ----- RESID 362 (L): -0.335 0.302 -0.899 -1.149 1.395 -0.613 RESID 363 (S): -1.098 0.023 -0.365 -0.791 0.342 0.329 RESID 364 (S): -1.406 -0.148 0.689 -0.686 0.172 -0.094 RESID 365 (V): 0.465 -0.526 ----- 1.618 -0.290 0.380 RESID 366 (P): ----- -0.201 -0.694 0.385 -0.064 ----- RESID 367 (S): -2.494 0.109 -1.109 -0.290 0.165 0.088 RESID 368 (E): 2.173 0.041 ----- 0.208 0.319 0.016 RESID 369 (D): 0.764 -0.423 ----- 3.243 -0.002 0.579 RESID 370 (E): -4.649 0.372 -0.667 -0.452 1.785 -0.634 RESID 371 (W): -0.401 -0.353 -2.011 3.544 0.847 0.887 RESID 372 (Y): -0.175 1.087 -1.141 -0.919 1.377 -0.802 RESID 373 (C): 5.180 -0.187 ----- 1.859 3.945 1.159 RESID 374 (P): ----- -0.019 -0.725 0.077 0.436 ----- RESID 375 (E): -1.227 0.140 -1.116 -0.470 1.318 -0.683 RESID 376 (C): 6.906 -0.801 ----- 3.909 5.167 0.325 RESID 377 (R): -4.401 -0.105 -120.654 ----- 1.125 -0.188 RESID 378 (N): 4.469 0.016 -1.411 0.188 1.564 0.355 DATA CS_STAT_INFO N RMS: 2.851 ppm Count: 61 Average Difference: -0.651 +/- 2.798 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 70 Average Difference: -0.073 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 17.122 ppm Count: 50 Average Difference: 2.615 +/- 17.092 ppm DATA CS_STAT_INFO CA RMS: 1.643 ppm Count: 66 Average Difference: -0.122 +/- 1.651 ppm DATA CS_STAT_INFO CB RMS: 2.334 ppm Count: 64 Average Difference: -0.945 +/- 2.151 ppm DATA CS_STAT_INFO HN RMS: 0.752 ppm Count: 61 Average Difference: -0.241 +/- 0.718 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 109.921 0.431 RESID 312 (G): CA 44.546 44.546 44.296 0.250 RESID 312 (G): H 7.809 7.809 8.273 -0.464 RESID 313 (P): HA 4.433 4.433 4.417 0.016 RESID 313 (P): CA 62.527 62.527 62.820 -0.293 RESID 313 (P): CB 31.680 31.680 32.902 -1.222 RESID 314 (S): N 120.711 120.711 114.532 6.179 RESID 314 (S): HA 4.331 4.331 4.205 0.126 RESID 314 (S): C 174.789 174.789 174.471 0.318 RESID 314 (S): CA 60.627 60.627 60.039 0.588 RESID 314 (S): CB 63.925 63.925 63.359 0.566 RESID 314 (S): H 10.435 10.435 8.341 2.094 RESID 315 (C): N 125.240 125.240 120.898 4.342 RESID 315 (C): HA 4.698 4.698 4.682 0.016 RESID 315 (C): C 176.852 176.852 174.015 2.837 RESID 315 (C): CA 58.281 58.281 57.706 0.574 RESID 315 (C): CB 32.487 32.487 28.255 4.232 RESID 315 (C): H 9.159 9.159 7.914 1.245 RESID 316 (K): N 127.250 127.250 125.609 1.641 RESID 316 (K): HA 4.005 4.005 4.333 -0.328 RESID 316 (K): C 176.341 176.341 177.086 -0.745 RESID 316 (K): CA 58.026 58.026 57.403 0.623 RESID 316 (K): CB 32.116 32.116 32.516 -0.400 RESID 316 (K): H 8.951 8.951 8.635 0.316 RESID 317 (H): N 121.622 121.622 116.922 4.700 RESID 317 (H): HA 4.367 4.367 4.679 -0.312 RESID 317 (H): C 176.348 176.348 176.936 -0.588 RESID 317 (H): CA 59.351 59.351 58.276 1.075 RESID 317 (H): CB 31.034 31.034 29.813 1.221 RESID 317 (H): H 8.882 8.882 7.887 0.995 RESID 318 (C): N 115.222 115.222 118.845 -3.623 RESID 318 (C): HA 4.839 4.839 4.300 0.539 RESID 318 (C): C 176.909 176.909 176.803 0.106 RESID 318 (C): CA 58.040 58.040 62.139 -4.099 RESID 318 (C): CB 31.925 31.925 26.229 5.696 RESID 318 (C): H 8.081 8.081 7.962 0.119 RESID 319 (K): N 119.827 119.827 119.165 0.662 RESID 319 (K): HA 3.886 3.886 3.975 -0.089 RESID 319 (K): C 174.670 174.670 178.504 -3.834 RESID 319 (K): CA 57.728 57.728 59.344 -1.616 RESID 319 (K): CB 28.902 28.902 31.776 -2.874 RESID 319 (K): H 7.895 7.895 8.369 -0.474 RESID 320 (D): N 117.610 117.610 118.767 -1.157 RESID 320 (D): HA 4.206 4.206 4.499 -0.293 RESID 320 (D): C 174.861 174.861 176.604 -1.743 RESID 320 (D): CA 54.551 54.551 56.556 -2.005 RESID 320 (D): CB 38.354 38.354 41.011 -2.656 RESID 320 (D): H 8.873 8.873 7.902 0.971 RESID 321 (D): N 118.813 118.813 115.113 3.700 RESID 321 (D): HA 4.595 4.595 4.649 -0.054 RESID 321 (D): C 176.386 176.386 176.683 -0.297 RESID 321 (D): CA 53.781 53.781 53.152 0.629 RESID 321 (D): CB 40.782 40.782 39.948 0.834 RESID 321 (D): H 7.212 7.212 7.748 -0.536 RESID 322 (V): N 122.228 122.228 122.205 0.023 RESID 322 (V): HA 3.866 3.866 3.603 0.263 RESID 322 (V): CA 63.885 63.885 65.008 -1.123 RESID 322 (V): CB 31.385 31.385 32.254 -0.869 RESID 322 (V): H 8.060 8.060 8.134 -0.074 RESID 323 (N): N 117.787 117.787 116.549 1.238 RESID 323 (N): HA 4.710 4.710 4.486 0.224 RESID 323 (N): CA 54.065 54.065 55.116 -1.051 RESID 323 (N): CB 38.876 38.876 38.300 0.576 RESID 323 (N): H 8.486 8.486 8.669 -0.183 RESID 324 (R): N 120.106 120.106 119.820 0.286 RESID 324 (R): HA 4.632 4.632 4.449 0.183 RESID 324 (R): C 175.881 175.881 175.431 0.450 RESID 324 (R): CA 54.488 54.488 55.196 -0.708 RESID 324 (R): CB 32.709 32.709 31.482 1.227 RESID 324 (R): H 7.955 7.955 7.761 0.194 RESID 325 (L): N 123.983 123.983 121.735 2.248 RESID 325 (L): HA 4.422 4.422 4.447 -0.025 RESID 325 (L): C 177.647 177.647 176.500 1.147 RESID 325 (L): CA 54.910 54.910 54.989 -0.079 RESID 325 (L): CB 42.720 42.720 43.025 -0.305 RESID 325 (L): H 8.423 8.423 8.280 0.143 RESID 326 (C): N 123.693 123.693 124.636 -0.943 RESID 326 (C): HA 4.474 4.474 4.785 -0.311 RESID 326 (C): C 174.472 174.472 175.648 -1.176 RESID 326 (C): CA 60.503 60.503 57.447 3.057 RESID 326 (C): CB 32.551 32.551 29.930 2.621 RESID 326 (C): H 9.277 9.277 8.596 0.681 RESID 327 (R): N 126.881 126.881 125.748 1.133 RESID 327 (R): HA 4.579 4.579 4.103 0.476 RESID 327 (R): C 175.128 175.128 177.963 -2.835 RESID 327 (R): CA 56.522 56.522 58.563 -2.041 RESID 327 (R): CB 29.116 29.116 30.149 -1.033 RESID 327 (R): H 8.880 8.880 8.782 0.098 RESID 328 (V): N 123.112 123.112 118.073 5.039 RESID 328 (V): HA 4.139 4.139 3.786 0.353 RESID 328 (V): C 176.618 176.618 176.839 -0.221 RESID 328 (V): CA 65.790 65.790 64.738 1.052 RESID 328 (V): CB 32.296 32.296 31.950 0.346 RESID 328 (V): H 9.058 9.058 7.834 1.224 RESID 329 (C): N 117.822 117.822 117.160 0.662 RESID 329 (C): HA 4.975 4.975 4.758 0.217 RESID 329 (C): C 174.466 174.466 173.569 0.897 RESID 329 (C): CA 58.446 58.446 56.440 2.006 RESID 329 (C): CB 31.850 31.850 25.722 6.128 RESID 329 (C): H 8.372 8.372 7.698 0.674 RESID 330 (A): N 130.671 130.671 124.448 6.223 RESID 330 (A): HA 4.575 4.575 4.504 0.071 RESID 330 (A): C 175.000 175.000 175.102 -0.102 RESID 330 (A): CA 50.393 50.393 51.051 -0.658 RESID 330 (A): CB 19.244 19.244 20.803 -1.559 RESID 330 (A): H 7.030 7.030 7.515 -0.485 RESID 331 (C): N 118.585 118.585 119.464 -0.879 RESID 331 (C): HA 3.587 3.587 4.625 -1.038 RESID 331 (C): C 177.953 177.953 176.751 1.202 RESID 331 (C): CA 60.241 60.241 59.833 0.408 RESID 331 (C): CB 30.524 30.524 27.308 3.216 RESID 331 (C): H 7.081 7.081 8.785 -1.704 RESID 332 (H): N 127.546 127.546 128.136 -0.590 RESID 332 (H): HA 4.752 4.752 4.257 0.495 RESID 332 (H): C 174.236 174.236 174.388 -0.152 RESID 332 (H): CA 56.287 56.287 58.933 -2.646 RESID 332 (H): CB 28.769 28.769 29.988 -1.220 RESID 332 (H): H 9.757 9.757 8.901 0.856 RESID 333 (L): N 118.061 118.061 117.851 0.210 RESID 333 (L): HA 4.580 4.580 4.273 0.307 RESID 333 (L): C 177.564 177.564 177.533 0.031 RESID 333 (L): CA 56.046 56.046 53.794 2.252 RESID 333 (L): CB 42.986 42.986 42.924 0.062 RESID 333 (L): H 8.773 8.773 7.915 0.858 RESID 334 (C): N 118.393 118.393 120.482 -2.089 RESID 334 (C): HA 5.084 5.084 4.162 0.922 RESID 334 (C): C 176.736 176.736 175.921 0.815 RESID 334 (C): CA 58.973 58.973 59.603 -0.630 RESID 334 (C): CB 32.481 32.481 26.248 6.233 RESID 334 (C): H 8.310 8.310 9.237 -0.927 RESID 335 (G): N 115.992 115.992 113.275 2.717 RESID 335 (G): C 172.059 172.059 174.539 -2.480 RESID 335 (G): CA 45.652 45.652 45.579 0.073 RESID 335 (G): H 8.596 8.596 8.340 0.256 RESID 336 (G): N 111.360 111.360 106.154 5.206 RESID 336 (G): C 174.101 174.101 173.530 0.571 RESID 336 (G): CA 44.987 44.987 43.715 1.272 RESID 336 (G): H 9.594 9.594 8.046 1.548 RESID 337 (R): N 118.859 118.859 118.095 0.764 RESID 337 (R): HA 4.413 4.413 4.490 -0.077 RESID 337 (R): C 177.635 177.635 175.680 1.955 RESID 337 (R): CA 55.364 55.364 55.272 0.092 RESID 337 (R): CB 31.337 31.337 31.047 0.290 RESID 337 (R): H 8.827 8.827 8.600 0.227 RESID 338 (Q): N 120.950 120.950 120.105 0.845 RESID 338 (Q): HA 4.376 4.376 4.304 0.072 RESID 338 (Q): C 176.420 176.420 174.910 1.510 RESID 338 (Q): CA 55.694 55.694 56.388 -0.694 RESID 338 (Q): CB 28.096 28.096 29.396 -1.300 RESID 338 (Q): H 9.568 9.568 8.124 1.444 RESID 339 (D): N 117.880 117.880 121.176 -3.296 RESID 339 (D): HA 4.625 4.625 4.406 0.219 RESID 339 (D): CA 55.283 55.283 54.694 0.589 RESID 339 (D): CB 41.092 41.092 39.701 1.391 RESID 339 (D): H 9.681 9.681 8.673 1.008 RESID 340 (P): HA 4.140 4.140 3.964 0.176 RESID 340 (P): C 177.463 177.463 177.893 -0.430 RESID 340 (P): CA 65.883 65.883 64.672 1.211 RESID 340 (P): CB 30.045 30.045 31.895 -1.850 RESID 341 (D): N 115.117 115.117 115.576 -0.459 RESID 341 (D): HA 4.642 4.642 4.413 0.229 RESID 341 (D): C 175.663 175.663 176.774 -1.111 RESID 341 (D): CA 54.735 54.735 56.011 -1.276 RESID 341 (D): CB 39.135 39.135 39.457 -0.322 RESID 341 (D): H 9.176 9.176 8.694 0.482 RESID 342 (K): N 117.582 117.582 117.378 0.204 RESID 342 (K): HA 4.351 4.351 4.304 0.047 RESID 342 (K): CA 54.496 54.496 55.959 -1.463 RESID 342 (K): CB 33.968 33.968 32.583 1.385 RESID 342 (K): H 8.056 8.056 7.405 0.651 RESID 343 (Q): N 119.535 119.535 118.355 1.180 RESID 343 (Q): HA 4.510 4.510 3.920 0.590 RESID 343 (Q): C 175.176 175.176 175.209 -0.033 RESID 343 (Q): CA 54.652 54.652 55.755 -1.103 RESID 343 (Q): CB 29.270 29.270 29.127 0.143 RESID 343 (Q): H 7.174 7.174 7.022 0.152 RESID 344 (L): N 124.836 124.836 125.033 -0.197 RESID 344 (L): HA 4.307 4.307 4.626 -0.319 RESID 344 (L): CA 53.564 53.564 54.150 -0.586 RESID 344 (L): CB 44.381 44.381 44.022 0.359 RESID 344 (L): H 8.215 8.215 8.696 -0.481 RESID 345 (M): N 119.349 119.349 125.507 -6.158 RESID 345 (M): HA 5.433 5.433 5.388 0.045 RESID 345 (M): C 175.462 175.462 175.115 0.347 RESID 345 (M): CA 52.877 52.877 54.028 -1.151 RESID 345 (M): CB 32.312 32.312 35.495 -3.183 RESID 345 (M): H 8.086 8.086 8.381 -0.295 RESID 346 (C): N 124.792 124.792 127.598 -2.806 RESID 346 (C): HA 4.751 4.751 5.036 -0.285 RESID 346 (C): C 177.998 177.998 175.566 2.432 RESID 346 (C): CA 60.088 60.088 57.194 2.894 RESID 346 (C): CB 32.345 32.345 29.744 2.601 RESID 346 (C): H 9.088 9.088 9.165 -0.077 RESID 347 (D): N 129.440 129.440 127.527 1.913 RESID 347 (D): HA 4.624 4.624 4.709 -0.085 RESID 347 (D): C 174.755 174.755 177.657 -2.902 RESID 347 (D): CA 57.932 57.932 56.527 1.405 RESID 347 (D): CB 41.115 41.115 40.867 0.248 RESID 347 (D): H 9.154 9.154 8.761 0.393 RESID 348 (E): N 124.253 124.253 118.324 5.929 RESID 348 (E): HA 4.895 4.895 4.253 0.642 RESID 348 (E): C 176.439 176.439 177.669 -1.230 RESID 348 (E): CA 58.673 58.673 58.364 0.309 RESID 348 (E): CB 30.510 30.510 29.913 0.597 RESID 348 (E): H 9.615 9.615 8.286 1.329 RESID 349 (C): N 119.153 119.153 114.533 4.620 RESID 349 (C): HA 4.778 4.778 4.619 0.159 RESID 349 (C): CA 60.216 60.216 57.099 3.117 RESID 349 (C): CB 32.008 32.008 28.445 3.563 RESID 349 (C): H 8.522 8.522 7.626 0.896 RESID 350 (D): N 115.218 115.218 120.882 -5.664 RESID 350 (D): HA 4.492 4.492 4.377 0.115 RESID 350 (D): CA 55.086 55.086 55.702 -0.616 RESID 350 (D): CB 41.386 41.386 38.422 2.963 RESID 350 (D): H 7.813 7.813 8.653 -0.840 RESID 351 (M): N 117.029 117.029 117.596 -0.567 RESID 351 (M): HA 4.520 4.520 4.707 -0.187 RESID 351 (M): C 173.497 173.497 174.699 -1.202 RESID 351 (M): CA 54.706 54.706 54.607 0.099 RESID 351 (M): CB 34.605 34.605 36.689 -2.084 RESID 351 (M): H 8.162 8.162 7.554 0.608 RESID 352 (A): N 123.068 123.068 122.851 0.217 RESID 352 (A): HA 5.528 5.528 5.669 -0.141 RESID 352 (A): C 177.545 177.545 176.471 1.074 RESID 352 (A): CA 49.943 49.943 50.789 -0.846 RESID 352 (A): CB 22.111 22.111 21.189 0.923 RESID 352 (A): H 8.499 8.499 8.519 -0.020 RESID 353 (F): N 116.057 116.057 118.186 -2.129 RESID 353 (F): HA 5.106 5.106 4.890 0.216 RESID 353 (F): C 176.868 176.868 176.788 0.080 RESID 353 (F): CA 56.416 56.416 56.974 -0.558 RESID 353 (F): CB 43.111 43.111 43.239 -0.128 RESID 353 (F): H 9.164 9.164 8.261 0.903 RESID 354 (H): N 124.053 124.053 121.578 2.475 RESID 354 (H): HA 4.650 4.650 4.268 0.382 RESID 354 (H): C 180.505 180.505 177.096 3.409 RESID 354 (H): CA 58.931 58.931 57.495 1.436 RESID 354 (H): CB 31.235 31.235 29.912 1.323 RESID 354 (H): H 9.388 9.388 8.901 0.487 RESID 355 (I): N 115.081 115.081 118.242 -3.161 RESID 355 (I): HA 3.928 3.928 3.660 0.268 RESID 355 (I): C 175.451 175.451 176.035 -0.584 RESID 355 (I): CA 65.726 65.726 63.842 1.884 RESID 355 (I): CB 36.292 36.292 36.760 -0.467 RESID 355 (I): H 8.568 8.568 8.024 0.544 RESID 356 (Y): N 110.787 110.787 112.633 -1.846 RESID 356 (Y): HA 4.801 4.801 4.588 0.213 RESID 356 (Y): C 177.073 177.073 175.591 1.482 RESID 356 (Y): CA 55.362 55.362 57.620 -2.258 RESID 356 (Y): CB 36.767 36.767 38.483 -1.716 RESID 356 (Y): H 6.117 6.117 7.479 -1.362 RESID 357 (C): N 121.584 121.584 118.211 3.373 RESID 357 (C): HA 4.537 4.537 3.767 0.770 RESID 357 (C): C 174.868 174.868 174.820 0.048 RESID 357 (C): CA 62.349 62.349 59.023 3.326 RESID 357 (C): CB 31.087 31.087 25.961 5.126 RESID 357 (C): H 7.603 7.603 7.115 0.488 RESID 358 (L): N 119.134 119.134 121.395 -2.261 RESID 358 (L): HA 4.040 4.040 4.298 -0.258 RESID 358 (L): CA 55.465 55.465 54.738 0.727 RESID 358 (L): CB 44.020 44.020 42.309 1.711 RESID 358 (L): H 6.387 6.387 7.100 -0.713 RESID 359 (D): N 117.020 117.020 122.828 -5.808 RESID 359 (D): HA 4.985 4.985 4.457 0.528 RESID 359 (D): CA 50.354 50.354 55.485 -5.131 RESID 359 (D): CB 43.465 43.465 39.913 3.551 RESID 359 (D): H 8.167 8.167 8.502 -0.335 RESID 360 (P): HA 5.202 5.202 4.632 0.570 RESID 360 (P): CA 62.131 62.131 61.652 0.479 RESID 360 (P): CB 33.173 33.173 31.401 1.772 RESID 361 (P): HA 4.462 4.462 4.526 -0.064 RESID 361 (P): C 177.733 177.733 176.900 0.833 RESID 361 (P): CA 63.068 63.068 62.066 1.002 RESID 361 (P): CB 32.301 32.301 32.836 -0.535 RESID 362 (L): N 121.043 121.043 121.147 -0.104 RESID 362 (L): HA 4.761 4.761 4.386 0.375 RESID 362 (L): C 177.392 177.392 177.515 -0.123 RESID 362 (L): CA 53.621 53.621 54.802 -1.181 RESID 362 (L): CB 43.759 43.759 41.850 1.909 RESID 362 (L): H 7.798 7.798 8.329 -0.531 RESID 363 (S): N 115.324 115.324 118.119 -2.795 RESID 363 (S): HA 4.377 4.377 4.362 0.015 RESID 363 (S): C 174.070 174.070 174.482 -0.412 RESID 363 (S): CA 59.341 59.341 59.781 -0.440 RESID 363 (S): CB 63.871 63.871 63.579 0.292 RESID 363 (S): H 8.899 8.899 8.650 0.249 RESID 364 (S): N 112.898 112.898 115.738 -2.840 RESID 364 (S): HA 4.451 4.451 4.611 -0.160 RESID 364 (S): C 173.066 173.066 172.956 0.110 RESID 364 (S): CA 56.852 56.852 57.863 -1.011 RESID 364 (S): CB 65.197 65.197 65.207 -0.010 RESID 364 (S): H 7.460 7.460 7.774 -0.314 RESID 365 (V): N 123.433 123.433 124.123 -0.690 RESID 365 (V): HA 3.820 3.820 4.395 -0.575 RESID 365 (V): CA 61.613 61.613 59.684 1.929 RESID 365 (V): CB 32.428 32.428 33.479 -1.051 RESID 365 (V): H 8.695 8.695 8.306 0.389 RESID 366 (P): HA 4.457 4.457 4.684 -0.227 RESID 366 (P): C 175.679 175.679 175.981 -0.302 RESID 366 (P): CA 63.224 63.224 62.861 0.363 RESID 366 (P): CB 32.526 32.526 32.283 0.242 RESID 367 (S): N 116.079 116.079 118.217 -2.138 RESID 367 (S): HA 4.456 4.456 4.428 0.028 RESID 367 (S): C 174.796 174.796 175.723 -0.927 RESID 367 (S): CA 58.855 58.855 59.332 -0.477 RESID 367 (S): CB 64.091 64.091 64.171 -0.080 RESID 367 (S): H 8.648 8.648 8.564 0.084 RESID 368 (E): N 122.642 122.642 121.074 1.568 RESID 368 (E): HA 4.275 4.275 4.176 0.099 RESID 368 (E): CA 57.631 57.631 57.539 0.092 RESID 368 (E): CB 30.124 30.124 30.150 -0.026 RESID 368 (E): H 8.629 8.629 8.473 0.156 RESID 369 (D): N 120.686 120.686 119.914 0.772 RESID 369 (D): HA 4.332 4.332 4.639 -0.307 RESID 369 (D): CA 57.181 57.181 53.703 3.478 RESID 369 (D): CB 41.404 41.404 40.584 0.820 RESID 369 (D): H 8.614 8.614 8.062 0.552 RESID 370 (E): N 115.631 115.631 123.435 -7.804 RESID 370 (E): HA 4.861 4.861 4.201 0.660 RESID 370 (E): C 175.047 175.047 175.763 -0.716 RESID 370 (E): CA 54.687 54.687 56.610 -1.923 RESID 370 (E): CB 32.837 32.837 30.188 2.649 RESID 370 (E): H 7.823 7.823 8.578 -0.755 RESID 371 (W): N 124.056 124.056 125.163 -1.107 RESID 371 (W): HA 4.311 4.311 4.615 -0.304 RESID 371 (W): C 171.586 171.586 173.468 -1.882 RESID 371 (W): CA 59.845 59.845 56.308 3.537 RESID 371 (W): CB 31.317 31.317 30.348 0.969 RESID 371 (W): H 9.205 9.205 8.534 0.671 RESID 372 (Y): N 122.933 122.933 123.223 -0.290 RESID 372 (Y): HA 5.217 5.217 4.007 1.210 RESID 372 (Y): C 173.821 173.821 174.834 -1.013 RESID 372 (Y): CA 54.963 54.963 55.750 -0.787 RESID 372 (Y): CB 41.593 41.593 40.823 0.770 RESID 372 (Y): H 6.907 6.907 7.755 -0.848 RESID 373 (C): N 127.647 127.647 122.159 5.488 RESID 373 (C): HA 3.530 3.530 3.767 -0.237 RESID 373 (C): CA 57.539 57.539 56.621 0.918 RESID 373 (C): CB 30.549 30.549 26.860 3.689 RESID 373 (C): H 9.310 9.310 8.319 0.991 RESID 374 (P): HA 3.987 3.987 4.060 -0.073 RESID 374 (P): C 178.008 178.008 178.925 -0.917 RESID 374 (P): CA 65.504 65.504 65.685 -0.181 RESID 374 (P): CB 32.293 32.293 31.975 0.318 RESID 375 (E): N 116.759 116.759 118.145 -1.386 RESID 375 (E): HA 4.237 4.237 4.076 0.161 RESID 375 (E): C 177.054 177.054 178.487 -1.433 RESID 375 (E): CA 58.479 58.479 59.249 -0.770 RESID 375 (E): CB 30.939 30.939 29.384 1.555 RESID 375 (E): H 8.111 8.111 8.923 -0.812 RESID 376 (C): N 122.642 122.642 117.111 5.531 RESID 376 (C): HA 4.055 4.055 4.238 -0.183 RESID 376 (C): CA 62.498 62.498 61.223 1.275 RESID 376 (C): CB 31.379 31.379 26.054 5.325 RESID 376 (C): H 8.075 8.075 8.235 -0.160 RESID 377 (R): N 117.680 117.680 119.161 -1.481 RESID 377 (R): HA 3.948 3.948 4.070 -0.122 RESID 377 (R): C 56.425 56.425 176.919 -120.494 RESID 377 (R): CB 30.678 30.678 29.702 0.976 RESID 377 (R): H 7.856 7.856 7.775 0.081 RESID 378 (N): N 119.726 119.726 114.234 5.492 RESID 378 (N): HA 4.695 4.695 4.369 0.326 RESID 378 (N): C 173.554 173.554 174.399 -0.845 RESID 378 (N): CA 53.204 53.204 54.880 -1.677 RESID 378 (N): CB 39.516 39.516 36.861 2.655 RESID 378 (N): H 8.189 8.189 8.115 0.074 N HA C CA CB H RESID 313 (P): ----- 0.016 ----- -0.293 -1.222 ----- RESID 314 (S): 6.179 0.126 0.318 0.588 0.566 2.094 RESID 315 (C): 4.342 0.016 2.837 0.574 4.232 1.245 RESID 316 (K): 1.641 -0.328 -0.745 0.623 -0.400 0.316 RESID 317 (H): 4.700 -0.312 -0.588 1.075 1.221 0.995 RESID 318 (C): -3.623 0.539 0.106 -4.099 5.696 0.119 RESID 319 (K): 0.662 -0.089 -3.834 -1.616 -2.874 -0.474 RESID 320 (D): -1.157 -0.293 -1.743 -2.005 -2.656 0.971 RESID 321 (D): 3.700 -0.054 -0.297 0.629 0.834 -0.536 RESID 322 (V): 0.023 0.263 ----- -1.123 -0.869 -0.074 RESID 323 (N): 1.238 0.224 ----- -1.051 0.576 -0.183 RESID 324 (R): 0.286 0.183 0.450 -0.708 1.227 0.194 RESID 325 (L): 2.248 -0.025 1.147 -0.079 -0.305 0.143 RESID 326 (C): -0.943 -0.311 -1.176 3.057 2.621 0.681 RESID 327 (R): 1.133 0.476 -2.835 -2.041 -1.033 0.098 RESID 328 (V): 5.039 0.353 -0.221 1.052 0.346 1.224 RESID 329 (C): 0.662 0.217 0.897 2.006 6.128 0.674 RESID 330 (A): 6.223 0.071 -0.102 -0.658 -1.559 -0.485 RESID 331 (C): -0.879 -1.038 1.202 0.408 3.216 -1.704 RESID 332 (H): -0.590 0.495 -0.152 -2.646 -1.220 0.856 RESID 333 (L): 0.210 0.307 0.031 2.252 0.062 0.858 RESID 334 (C): -2.089 0.922 0.815 -0.630 6.233 -0.927 RESID 335 (G): 2.717 ----- -2.480 0.073 ----- 0.256 RESID 336 (G): 5.206 ----- 0.571 1.272 ----- 1.548 RESID 337 (R): 0.764 -0.077 1.955 0.092 0.290 0.227 RESID 338 (Q): 0.845 0.072 1.510 -0.694 -1.300 1.444 RESID 339 (D): -3.296 0.219 ----- 0.589 1.391 1.008 RESID 340 (P): ----- 0.176 -0.430 1.211 -1.850 ----- RESID 341 (D): -0.459 0.229 -1.111 -1.276 -0.322 0.482 RESID 342 (K): 0.204 0.047 ----- -1.463 1.385 0.651 RESID 343 (Q): 1.180 0.590 -0.033 -1.103 0.143 0.152 RESID 344 (L): -0.197 -0.319 ----- -0.586 0.359 -0.481 RESID 345 (M): -6.158 0.045 0.347 -1.151 -3.183 -0.295 RESID 346 (C): -2.806 -0.285 2.432 2.894 2.601 -0.077 RESID 347 (D): 1.913 -0.085 -2.902 1.405 0.248 0.393 RESID 348 (E): 5.929 0.642 -1.230 0.309 0.597 1.329 RESID 349 (C): 4.620 0.159 ----- 3.117 3.563 0.896 RESID 350 (D): -5.664 0.115 ----- -0.616 2.963 -0.840 RESID 351 (M): -0.567 -0.187 -1.202 0.099 -2.084 0.608 RESID 352 (A): 0.217 -0.141 1.074 -0.846 0.923 -0.020 RESID 353 (F): -2.129 0.216 0.080 -0.558 -0.128 0.903 RESID 354 (H): 2.475 0.382 3.409 1.436 1.323 0.487 RESID 355 (I): -3.161 0.268 -0.584 1.884 -0.467 0.544 RESID 356 (Y): -1.846 0.213 1.482 -2.258 -1.716 -1.362 RESID 357 (C): 3.373 0.770 0.048 3.326 5.126 0.488 RESID 358 (L): -2.261 -0.258 ----- 0.727 1.711 -0.713 RESID 359 (D): -5.808 0.528 ----- -5.131 3.551 -0.335 RESID 360 (P): ----- 0.570 ----- 0.479 1.772 ----- RESID 361 (P): ----- -0.064 0.833 1.002 -0.535 ----- RESID 362 (L): -0.104 0.375 -0.123 -1.181 1.909 -0.531 RESID 363 (S): -2.795 0.015 -0.412 -0.440 0.292 0.249 RESID 364 (S): -2.840 -0.160 0.110 -1.011 -0.010 -0.314 RESID 365 (V): -0.690 -0.575 ----- 1.929 -1.051 0.389 RESID 366 (P): ----- -0.227 -0.302 0.363 0.242 ----- RESID 367 (S): -2.138 0.028 -0.927 -0.477 -0.080 0.084 RESID 368 (E): 1.568 0.099 ----- 0.092 -0.026 0.156 RESID 369 (D): 0.772 -0.307 ----- 3.478 0.820 0.552 RESID 370 (E): -7.804 0.660 -0.716 -1.923 2.649 -0.755 RESID 371 (W): -1.107 -0.304 -1.882 3.537 0.969 0.671 RESID 372 (Y): -0.290 1.210 -1.013 -0.787 0.770 -0.848 RESID 373 (C): 5.488 -0.237 ----- 0.918 3.689 0.991 RESID 374 (P): ----- -0.073 -0.917 -0.181 0.318 ----- RESID 375 (E): -1.386 0.161 -1.433 -0.770 1.555 -0.812 RESID 376 (C): 5.531 -0.183 ----- 1.275 5.325 -0.160 RESID 377 (R): -1.481 -0.122 -120.494 ----- 0.976 0.081 RESID 378 (N): 5.492 0.326 -0.845 -1.677 2.655 0.074 DATA CS_STAT_INFO N RMS: 3.218 ppm Count: 61 Average Difference: -0.373 +/- 3.223 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 70 Average Difference: -0.086 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 17.098 ppm Count: 50 Average Difference: 2.582 +/- 17.073 ppm DATA CS_STAT_INFO CA RMS: 1.671 ppm Count: 66 Average Difference: -0.045 +/- 1.683 ppm DATA CS_STAT_INFO CB RMS: 2.309 ppm Count: 64 Average Difference: -0.909 +/- 2.140 ppm DATA CS_STAT_INFO HN RMS: 0.763 ppm Count: 61 Average Difference: -0.209 +/- 0.740 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 110.270 0.082 RESID 312 (G): CA 44.546 44.546 44.393 0.153 RESID 312 (G): H 7.809 7.809 8.493 -0.684 RESID 313 (P): HA 4.433 4.433 4.391 0.042 RESID 313 (P): CA 62.527 62.527 63.754 -1.227 RESID 313 (P): CB 31.680 31.680 31.845 -0.165 RESID 314 (S): N 120.711 120.711 112.780 7.931 RESID 314 (S): HA 4.331 4.331 4.310 0.021 RESID 314 (S): C 174.789 174.789 174.794 -0.005 RESID 314 (S): CA 60.627 60.627 58.934 1.693 RESID 314 (S): CB 63.925 63.925 63.214 0.711 RESID 314 (S): H 10.435 10.435 8.204 2.231 RESID 315 (C): N 125.240 125.240 122.531 2.709 RESID 315 (C): HA 4.698 4.698 4.746 -0.048 RESID 315 (C): C 176.852 176.852 174.564 2.288 RESID 315 (C): CA 58.281 58.281 57.985 0.296 RESID 315 (C): CB 32.487 32.487 29.058 3.429 RESID 315 (C): H 9.159 9.159 7.588 1.571 RESID 316 (K): N 127.250 127.250 127.202 0.048 RESID 316 (K): HA 4.005 4.005 4.042 -0.037 RESID 316 (K): C 176.341 176.341 177.792 -1.451 RESID 316 (K): CA 58.026 58.026 58.900 -0.874 RESID 316 (K): CB 32.116 32.116 32.328 -0.212 RESID 316 (K): H 8.951 8.951 8.718 0.233 RESID 317 (H): N 121.622 121.622 118.414 3.208 RESID 317 (H): HA 4.367 4.367 4.478 -0.111 RESID 317 (H): C 176.348 176.348 177.320 -0.972 RESID 317 (H): CA 59.351 59.351 59.255 0.096 RESID 317 (H): CB 31.034 31.034 29.310 1.724 RESID 317 (H): H 8.882 8.882 7.730 1.152 RESID 318 (C): N 115.222 115.222 118.280 -3.058 RESID 318 (C): HA 4.839 4.839 4.235 0.604 RESID 318 (C): C 176.909 176.909 176.728 0.181 RESID 318 (C): CA 58.040 58.040 62.529 -4.489 RESID 318 (C): CB 31.925 31.925 26.165 5.760 RESID 318 (C): H 8.081 8.081 7.838 0.243 RESID 319 (K): N 119.827 119.827 118.138 1.689 RESID 319 (K): HA 3.886 3.886 4.053 -0.167 RESID 319 (K): C 174.670 174.670 178.831 -4.161 RESID 319 (K): CA 57.728 57.728 59.076 -1.348 RESID 319 (K): CB 28.902 28.902 32.205 -3.303 RESID 319 (K): H 7.895 7.895 7.714 0.181 RESID 320 (D): N 117.610 117.610 119.189 -1.579 RESID 320 (D): HA 4.206 4.206 4.474 -0.268 RESID 320 (D): C 174.861 174.861 176.445 -1.584 RESID 320 (D): CA 54.551 54.551 56.390 -1.839 RESID 320 (D): CB 38.354 38.354 41.298 -2.944 RESID 320 (D): H 8.873 8.873 7.606 1.267 RESID 321 (D): N 118.813 118.813 117.995 0.818 RESID 321 (D): HA 4.595 4.595 4.949 -0.354 RESID 321 (D): C 176.386 176.386 175.974 0.412 RESID 321 (D): CA 53.781 53.781 53.244 0.537 RESID 321 (D): CB 40.782 40.782 40.972 -0.190 RESID 321 (D): H 7.212 7.212 7.976 -0.764 RESID 322 (V): N 122.228 122.228 120.026 2.202 RESID 322 (V): HA 3.866 3.866 3.718 0.148 RESID 322 (V): CA 63.885 63.885 65.515 -1.630 RESID 322 (V): CB 31.385 31.385 31.827 -0.442 RESID 322 (V): H 8.060 8.060 8.249 -0.189 RESID 323 (N): N 117.787 117.787 116.603 1.184 RESID 323 (N): HA 4.710 4.710 4.546 0.164 RESID 323 (N): CA 54.065 54.065 54.397 -0.332 RESID 323 (N): CB 38.876 38.876 38.320 0.556 RESID 323 (N): H 8.486 8.486 8.549 -0.063 RESID 324 (R): N 120.106 120.106 120.099 0.007 RESID 324 (R): HA 4.632 4.632 4.480 0.152 RESID 324 (R): C 175.881 175.881 175.300 0.581 RESID 324 (R): CA 54.488 54.488 55.123 -0.636 RESID 324 (R): CB 32.709 32.709 31.617 1.092 RESID 324 (R): H 7.955 7.955 7.538 0.417 RESID 325 (L): N 123.983 123.983 120.659 3.324 RESID 325 (L): HA 4.422 4.422 4.322 0.100 RESID 325 (L): C 177.647 177.647 176.817 0.830 RESID 325 (L): CA 54.910 54.910 54.480 0.430 RESID 325 (L): CB 42.720 42.720 42.283 0.437 RESID 325 (L): H 8.423 8.423 8.272 0.151 RESID 326 (C): N 123.693 123.693 124.513 -0.820 RESID 326 (C): HA 4.474 4.474 4.591 -0.117 RESID 326 (C): C 174.472 174.472 175.291 -0.819 RESID 326 (C): CA 60.503 60.503 58.194 2.309 RESID 326 (C): CB 32.551 32.551 27.530 5.021 RESID 326 (C): H 9.277 9.277 8.856 0.421 RESID 327 (R): N 126.881 126.881 125.998 0.883 RESID 327 (R): HA 4.579 4.579 4.089 0.490 RESID 327 (R): C 175.128 175.128 177.960 -2.832 RESID 327 (R): CA 56.522 56.522 58.508 -1.986 RESID 327 (R): CB 29.116 29.116 30.065 -0.949 RESID 327 (R): H 8.880 8.880 8.758 0.122 RESID 328 (V): N 123.112 123.112 117.351 5.761 RESID 328 (V): HA 4.139 4.139 3.802 0.337 RESID 328 (V): C 176.618 176.618 176.419 0.199 RESID 328 (V): CA 65.790 65.790 65.162 0.628 RESID 328 (V): CB 32.296 32.296 32.087 0.209 RESID 328 (V): H 9.058 9.058 7.886 1.172 RESID 329 (C): N 117.822 117.822 118.327 -0.505 RESID 329 (C): HA 4.975 4.975 4.634 0.341 RESID 329 (C): C 174.466 174.466 173.235 1.231 RESID 329 (C): CA 58.446 58.446 57.574 0.872 RESID 329 (C): CB 31.850 31.850 25.234 6.616 RESID 329 (C): H 8.372 8.372 7.505 0.867 RESID 330 (A): N 130.671 130.671 124.455 6.216 RESID 330 (A): HA 4.575 4.575 4.569 0.006 RESID 330 (A): C 175.000 175.000 175.149 -0.149 RESID 330 (A): CA 50.393 50.393 51.199 -0.806 RESID 330 (A): CB 19.244 19.244 21.055 -1.812 RESID 330 (A): H 7.030 7.030 7.798 -0.768 RESID 331 (C): N 118.585 118.585 119.968 -1.383 RESID 331 (C): HA 3.587 3.587 4.606 -1.019 RESID 331 (C): C 177.953 177.953 175.878 2.075 RESID 331 (C): CA 60.241 60.241 59.176 1.065 RESID 331 (C): CB 30.524 30.524 27.990 2.534 RESID 331 (C): H 7.081 7.081 8.866 -1.785 RESID 332 (H): N 127.546 127.546 125.572 1.974 RESID 332 (H): HA 4.752 4.752 4.250 0.502 RESID 332 (H): C 174.236 174.236 175.744 -1.508 RESID 332 (H): CA 56.287 56.287 58.785 -2.498 RESID 332 (H): CB 28.769 28.769 29.843 -1.074 RESID 332 (H): H 9.757 9.757 8.575 1.182 RESID 333 (L): N 118.061 118.061 117.711 0.350 RESID 333 (L): HA 4.580 4.580 4.113 0.467 RESID 333 (L): C 177.564 177.564 176.937 0.627 RESID 333 (L): CA 56.046 56.046 55.972 0.074 RESID 333 (L): CB 42.986 42.986 42.632 0.354 RESID 333 (L): H 8.773 8.773 7.686 1.087 RESID 334 (C): N 118.393 118.393 116.903 1.490 RESID 334 (C): HA 5.084 5.084 4.716 0.368 RESID 334 (C): C 176.736 176.736 175.968 0.768 RESID 334 (C): CA 58.973 58.973 57.434 1.539 RESID 334 (C): CB 32.481 32.481 28.865 3.616 RESID 334 (C): H 8.310 8.310 8.107 0.203 RESID 335 (G): N 115.992 115.992 110.327 5.665 RESID 335 (G): C 172.059 172.059 174.231 -2.172 RESID 335 (G): CA 45.652 45.652 45.056 0.596 RESID 335 (G): H 8.596 8.596 8.811 -0.215 RESID 336 (G): N 111.360 111.360 107.112 4.248 RESID 336 (G): C 174.101 174.101 174.156 -0.055 RESID 336 (G): CA 44.987 44.987 44.553 0.434 RESID 336 (G): H 9.594 9.594 7.290 2.304 RESID 337 (R): N 118.859 118.859 121.234 -2.375 RESID 337 (R): HA 4.413 4.413 4.405 0.008 RESID 337 (R): C 177.635 177.635 175.492 2.143 RESID 337 (R): CA 55.364 55.364 55.352 0.012 RESID 337 (R): CB 31.337 31.337 30.440 0.897 RESID 337 (R): H 8.827 8.827 8.624 0.203 RESID 338 (Q): N 120.950 120.950 119.542 1.408 RESID 338 (Q): HA 4.376 4.376 4.257 0.119 RESID 338 (Q): C 176.420 176.420 175.155 1.265 RESID 338 (Q): CA 55.694 55.694 56.366 -0.672 RESID 338 (Q): CB 28.096 28.096 29.266 -1.170 RESID 338 (Q): H 9.568 9.568 7.878 1.690 RESID 339 (D): N 117.880 117.880 120.029 -2.149 RESID 339 (D): HA 4.625 4.625 4.434 0.191 RESID 339 (D): CA 55.283 55.283 54.488 0.795 RESID 339 (D): CB 41.092 41.092 39.292 1.800 RESID 339 (D): H 9.681 9.681 8.670 1.011 RESID 340 (P): HA 4.140 4.140 4.008 0.132 RESID 340 (P): C 177.463 177.463 178.017 -0.554 RESID 340 (P): CA 65.883 65.883 64.783 1.100 RESID 340 (P): CB 30.045 30.045 31.831 -1.786 RESID 341 (D): N 115.117 115.117 115.286 -0.169 RESID 341 (D): HA 4.642 4.642 4.404 0.238 RESID 341 (D): C 175.663 175.663 176.851 -1.188 RESID 341 (D): CA 54.735 54.735 56.007 -1.272 RESID 341 (D): CB 39.135 39.135 39.481 -0.346 RESID 341 (D): H 9.176 9.176 8.720 0.456 RESID 342 (K): N 117.582 117.582 117.309 0.273 RESID 342 (K): HA 4.351 4.351 4.293 0.058 RESID 342 (K): CA 54.496 54.496 55.876 -1.380 RESID 342 (K): CB 33.968 33.968 32.656 1.312 RESID 342 (K): H 8.056 8.056 7.397 0.659 RESID 343 (Q): N 119.535 119.535 118.391 1.144 RESID 343 (Q): HA 4.510 4.510 3.795 0.715 RESID 343 (Q): C 175.176 175.176 174.977 0.199 RESID 343 (Q): CA 54.652 54.652 55.669 -1.017 RESID 343 (Q): CB 29.270 29.270 28.757 0.513 RESID 343 (Q): H 7.174 7.174 6.927 0.247 RESID 344 (L): N 124.836 124.836 126.179 -1.343 RESID 344 (L): HA 4.307 4.307 4.562 -0.255 RESID 344 (L): CA 53.564 53.564 54.081 -0.517 RESID 344 (L): CB 44.381 44.381 44.154 0.227 RESID 344 (L): H 8.215 8.215 8.635 -0.420 RESID 345 (M): N 119.349 119.349 122.632 -3.283 RESID 345 (M): HA 5.433 5.433 5.351 0.082 RESID 345 (M): C 175.462 175.462 175.603 -0.141 RESID 345 (M): CA 52.877 52.877 53.871 -0.994 RESID 345 (M): CB 32.312 32.312 35.627 -3.314 RESID 345 (M): H 8.086 8.086 8.107 -0.021 RESID 346 (C): N 124.792 124.792 125.134 -0.342 RESID 346 (C): HA 4.751 4.751 4.778 -0.027 RESID 346 (C): C 177.998 177.998 176.259 1.739 RESID 346 (C): CA 60.088 60.088 58.479 1.609 RESID 346 (C): CB 32.345 32.345 29.284 3.061 RESID 346 (C): H 9.088 9.088 9.078 0.010 RESID 347 (D): N 129.440 129.440 128.463 0.977 RESID 347 (D): HA 4.624 4.624 4.692 -0.068 RESID 347 (D): C 174.755 174.755 178.008 -3.253 RESID 347 (D): CA 57.932 57.932 56.764 1.167 RESID 347 (D): CB 41.115 41.115 40.910 0.205 RESID 347 (D): H 9.154 9.154 8.516 0.638 RESID 348 (E): N 124.253 124.253 118.252 6.001 RESID 348 (E): HA 4.895 4.895 4.231 0.664 RESID 348 (E): C 176.439 176.439 177.473 -1.034 RESID 348 (E): CA 58.673 58.673 58.590 0.083 RESID 348 (E): CB 30.510 30.510 30.251 0.259 RESID 348 (E): H 9.615 9.615 8.763 0.852 RESID 349 (C): N 119.153 119.153 115.549 3.604 RESID 349 (C): HA 4.778 4.778 4.730 0.048 RESID 349 (C): CA 60.216 60.216 58.810 1.406 RESID 349 (C): CB 32.008 32.008 28.851 3.157 RESID 349 (C): H 8.522 8.522 7.692 0.830 RESID 350 (D): N 115.218 115.218 119.613 -4.395 RESID 350 (D): HA 4.492 4.492 4.432 0.060 RESID 350 (D): CA 55.086 55.086 55.572 -0.486 RESID 350 (D): CB 41.386 41.386 38.445 2.941 RESID 350 (D): H 7.813 7.813 8.772 -0.959 RESID 351 (M): N 117.029 117.029 116.974 0.055 RESID 351 (M): HA 4.520 4.520 4.735 -0.215 RESID 351 (M): C 173.497 173.497 174.741 -1.244 RESID 351 (M): CA 54.706 54.706 54.453 0.253 RESID 351 (M): CB 34.605 34.605 36.719 -2.114 RESID 351 (M): H 8.162 8.162 7.517 0.645 RESID 352 (A): N 123.068 123.068 123.095 -0.027 RESID 352 (A): HA 5.528 5.528 5.383 0.145 RESID 352 (A): C 177.545 177.545 176.518 1.027 RESID 352 (A): CA 49.943 49.943 50.931 -0.988 RESID 352 (A): CB 22.111 22.111 20.668 1.443 RESID 352 (A): H 8.499 8.499 8.816 -0.317 RESID 353 (F): N 116.057 116.057 119.431 -3.374 RESID 353 (F): HA 5.106 5.106 4.926 0.180 RESID 353 (F): C 176.868 176.868 176.416 0.452 RESID 353 (F): CA 56.416 56.416 57.533 -1.117 RESID 353 (F): CB 43.111 43.111 43.761 -0.650 RESID 353 (F): H 9.164 9.164 8.337 0.827 RESID 354 (H): N 124.053 124.053 121.985 2.068 RESID 354 (H): HA 4.650 4.650 4.183 0.467 RESID 354 (H): C 180.505 180.505 177.040 3.465 RESID 354 (H): CA 58.931 58.931 57.948 0.983 RESID 354 (H): CB 31.235 31.235 29.835 1.400 RESID 354 (H): H 9.388 9.388 9.089 0.299 RESID 355 (I): N 115.081 115.081 116.666 -1.585 RESID 355 (I): HA 3.928 3.928 3.665 0.263 RESID 355 (I): C 175.451 175.451 176.052 -0.601 RESID 355 (I): CA 65.726 65.726 64.048 1.678 RESID 355 (I): CB 36.292 36.292 36.870 -0.578 RESID 355 (I): H 8.568 8.568 8.362 0.206 RESID 356 (Y): N 110.787 110.787 112.442 -1.655 RESID 356 (Y): HA 4.801 4.801 4.690 0.111 RESID 356 (Y): C 177.073 177.073 175.499 1.574 RESID 356 (Y): CA 55.362 55.362 57.619 -2.257 RESID 356 (Y): CB 36.767 36.767 38.679 -1.912 RESID 356 (Y): H 6.117 6.117 7.426 -1.309 RESID 357 (C): N 121.584 121.584 117.201 4.383 RESID 357 (C): HA 4.537 4.537 3.688 0.849 RESID 357 (C): C 174.868 174.868 175.242 -0.374 RESID 357 (C): CA 62.349 62.349 59.698 2.651 RESID 357 (C): CB 31.087 31.087 26.108 4.979 RESID 357 (C): H 7.603 7.603 6.939 0.664 RESID 358 (L): N 119.134 119.134 120.711 -1.577 RESID 358 (L): HA 4.040 4.040 4.246 -0.206 RESID 358 (L): CA 55.465 55.465 54.998 0.467 RESID 358 (L): CB 44.020 44.020 42.087 1.933 RESID 358 (L): H 6.387 6.387 7.416 -1.029 RESID 359 (D): N 117.020 117.020 121.826 -4.806 RESID 359 (D): HA 4.985 4.985 4.470 0.515 RESID 359 (D): CA 50.354 50.354 56.549 -6.195 RESID 359 (D): CB 43.465 43.465 39.904 3.561 RESID 359 (D): H 8.167 8.167 8.635 -0.468 RESID 360 (P): HA 5.202 5.202 4.487 0.715 RESID 360 (P): CA 62.131 62.131 61.638 0.493 RESID 360 (P): CB 33.173 33.173 31.414 1.759 RESID 361 (P): HA 4.462 4.462 4.588 -0.126 RESID 361 (P): C 177.733 177.733 176.801 0.932 RESID 361 (P): CA 63.068 63.068 61.874 1.194 RESID 361 (P): CB 32.301 32.301 32.689 -0.388 RESID 362 (L): N 121.043 121.043 121.028 0.015 RESID 362 (L): HA 4.761 4.761 4.422 0.339 RESID 362 (L): C 177.392 177.392 178.022 -0.630 RESID 362 (L): CA 53.621 53.621 54.750 -1.129 RESID 362 (L): CB 43.759 43.759 42.211 1.548 RESID 362 (L): H 7.798 7.798 8.266 -0.468 RESID 363 (S): N 115.324 115.324 116.223 -0.899 RESID 363 (S): HA 4.377 4.377 4.304 0.073 RESID 363 (S): C 174.070 174.070 174.199 -0.129 RESID 363 (S): CA 59.341 59.341 60.100 -0.759 RESID 363 (S): CB 63.871 63.871 63.640 0.231 RESID 363 (S): H 8.899 8.899 8.581 0.318 RESID 364 (S): N 112.898 112.898 114.593 -1.695 RESID 364 (S): HA 4.451 4.451 4.532 -0.081 RESID 364 (S): C 173.066 173.066 173.059 0.007 RESID 364 (S): CA 56.852 56.852 58.047 -1.195 RESID 364 (S): CB 65.197 65.197 63.795 1.402 RESID 364 (S): H 7.460 7.460 7.614 -0.154 RESID 365 (V): N 123.433 123.433 125.274 -1.841 RESID 365 (V): HA 3.820 3.820 4.386 -0.566 RESID 365 (V): CA 61.613 61.613 59.003 2.610 RESID 365 (V): CB 32.428 32.428 32.563 -0.135 RESID 365 (V): H 8.695 8.695 8.321 0.374 RESID 366 (P): HA 4.457 4.457 4.656 -0.199 RESID 366 (P): C 175.679 175.679 176.319 -0.640 RESID 366 (P): CA 63.224 63.224 63.039 0.185 RESID 366 (P): CB 32.526 32.526 32.672 -0.146 RESID 367 (S): N 116.079 116.079 118.804 -2.725 RESID 367 (S): HA 4.456 4.456 4.443 0.013 RESID 367 (S): C 174.796 174.796 175.773 -0.977 RESID 367 (S): CA 58.855 58.855 59.488 -0.633 RESID 367 (S): CB 64.091 64.091 64.042 0.049 RESID 367 (S): H 8.648 8.648 8.588 0.060 RESID 368 (E): N 122.642 122.642 120.932 1.710 RESID 368 (E): HA 4.275 4.275 4.236 0.039 RESID 368 (E): CA 57.631 57.631 57.386 0.244 RESID 368 (E): CB 30.124 30.124 29.979 0.145 RESID 368 (E): H 8.629 8.629 8.602 0.027 RESID 369 (D): N 120.686 120.686 120.214 0.472 RESID 369 (D): HA 4.332 4.332 4.659 -0.327 RESID 369 (D): CA 57.181 57.181 53.489 3.692 RESID 369 (D): CB 41.404 41.404 41.516 -0.112 RESID 369 (D): H 8.614 8.614 8.127 0.487 RESID 370 (E): N 115.631 115.631 119.985 -4.354 RESID 370 (E): HA 4.861 4.861 4.460 0.401 RESID 370 (E): C 175.047 175.047 175.871 -0.824 RESID 370 (E): CA 54.687 54.687 55.520 -0.833 RESID 370 (E): CB 32.837 32.837 30.656 2.181 RESID 370 (E): H 7.823 7.823 8.430 -0.607 RESID 371 (W): N 124.056 124.056 124.027 0.029 RESID 371 (W): HA 4.311 4.311 4.694 -0.383 RESID 371 (W): C 171.586 171.586 173.708 -2.122 RESID 371 (W): CA 59.845 59.845 56.096 3.749 RESID 371 (W): CB 31.317 31.317 30.712 0.605 RESID 371 (W): H 9.205 9.205 8.305 0.900 RESID 372 (Y): N 122.933 122.933 122.551 0.382 RESID 372 (Y): HA 5.217 5.217 4.131 1.086 RESID 372 (Y): C 173.821 173.821 174.961 -1.140 RESID 372 (Y): CA 54.963 54.963 55.297 -0.334 RESID 372 (Y): CB 41.593 41.593 40.103 1.490 RESID 372 (Y): H 6.907 6.907 7.836 -0.929 RESID 373 (C): N 127.647 127.647 119.162 8.485 RESID 373 (C): HA 3.530 3.530 3.427 0.103 RESID 373 (C): CA 57.539 57.539 55.484 2.054 RESID 373 (C): CB 30.549 30.549 26.646 3.903 RESID 373 (C): H 9.310 9.310 7.840 1.470 RESID 374 (P): HA 3.987 3.987 3.963 0.024 RESID 374 (P): C 178.008 178.008 178.618 -0.610 RESID 374 (P): CA 65.504 65.504 65.459 0.045 RESID 374 (P): CB 32.293 32.293 31.637 0.656 RESID 375 (E): N 116.759 116.759 117.703 -0.944 RESID 375 (E): HA 4.237 4.237 4.070 0.167 RESID 375 (E): C 177.054 177.054 177.890 -0.836 RESID 375 (E): CA 58.479 58.479 58.843 -0.364 RESID 375 (E): CB 30.939 30.939 29.220 1.719 RESID 375 (E): H 8.111 8.111 8.747 -0.636 RESID 376 (C): N 122.642 122.642 117.080 5.562 RESID 376 (C): HA 4.055 4.055 4.176 -0.121 RESID 376 (C): CA 62.498 62.498 61.961 0.537 RESID 376 (C): CB 31.379 31.379 27.162 4.218 RESID 376 (C): H 8.075 8.075 7.571 0.504 RESID 377 (R): N 117.680 117.680 117.860 -0.180 RESID 377 (R): HA 3.948 3.948 4.003 -0.055 RESID 377 (R): C 56.425 56.425 176.802 -120.377 RESID 377 (R): CB 30.678 30.678 30.617 0.061 RESID 377 (R): H 7.856 7.856 7.607 0.249 RESID 378 (N): N 119.726 119.726 113.290 6.436 RESID 378 (N): HA 4.695 4.695 4.416 0.279 RESID 378 (N): C 173.554 173.554 174.651 -1.097 RESID 378 (N): CA 53.204 53.204 54.917 -1.713 RESID 378 (N): CB 39.516 39.516 37.035 2.482 RESID 378 (N): H 8.189 8.189 8.359 -0.170 N HA C CA CB H RESID 313 (P): ----- 0.042 ----- -1.227 -0.165 ----- RESID 314 (S): 7.931 0.021 -0.005 1.693 0.711 2.231 RESID 315 (C): 2.709 -0.048 2.288 0.296 3.429 1.571 RESID 316 (K): 0.048 -0.037 -1.451 -0.874 -0.212 0.233 RESID 317 (H): 3.208 -0.111 -0.972 0.096 1.724 1.152 RESID 318 (C): -3.058 0.604 0.181 -4.489 5.760 0.243 RESID 319 (K): 1.689 -0.167 -4.161 -1.348 -3.303 0.181 RESID 320 (D): -1.579 -0.268 -1.584 -1.839 -2.944 1.267 RESID 321 (D): 0.818 -0.354 0.412 0.537 -0.190 -0.764 RESID 322 (V): 2.202 0.148 ----- -1.630 -0.442 -0.189 RESID 323 (N): 1.184 0.164 ----- -0.332 0.556 -0.063 RESID 324 (R): 0.007 0.152 0.581 -0.636 1.092 0.417 RESID 325 (L): 3.324 0.100 0.830 0.430 0.437 0.151 RESID 326 (C): -0.820 -0.117 -0.819 2.309 5.021 0.421 RESID 327 (R): 0.883 0.490 -2.832 -1.986 -0.949 0.122 RESID 328 (V): 5.761 0.337 0.199 0.628 0.209 1.172 RESID 329 (C): -0.505 0.341 1.231 0.872 6.616 0.867 RESID 330 (A): 6.216 0.006 -0.149 -0.806 -1.812 -0.768 RESID 331 (C): -1.383 -1.019 2.075 1.065 2.534 -1.785 RESID 332 (H): 1.974 0.502 -1.508 -2.498 -1.074 1.182 RESID 333 (L): 0.350 0.467 0.627 0.074 0.354 1.087 RESID 334 (C): 1.490 0.368 0.768 1.539 3.616 0.203 RESID 335 (G): 5.665 ----- -2.172 0.596 ----- -0.215 RESID 336 (G): 4.248 ----- -0.055 0.434 ----- 2.304 RESID 337 (R): -2.375 0.008 2.143 0.012 0.897 0.203 RESID 338 (Q): 1.408 0.119 1.265 -0.672 -1.170 1.690 RESID 339 (D): -2.149 0.191 ----- 0.795 1.800 1.011 RESID 340 (P): ----- 0.132 -0.554 1.100 -1.786 ----- RESID 341 (D): -0.169 0.238 -1.188 -1.272 -0.346 0.456 RESID 342 (K): 0.273 0.058 ----- -1.380 1.312 0.659 RESID 343 (Q): 1.144 0.715 0.199 -1.017 0.513 0.247 RESID 344 (L): -1.343 -0.255 ----- -0.517 0.227 -0.420 RESID 345 (M): -3.283 0.082 -0.141 -0.994 -3.314 -0.021 RESID 346 (C): -0.342 -0.027 1.739 1.609 3.061 0.010 RESID 347 (D): 0.977 -0.068 -3.253 1.167 0.205 0.638 RESID 348 (E): 6.001 0.664 -1.034 0.083 0.259 0.852 RESID 349 (C): 3.604 0.048 ----- 1.406 3.157 0.830 RESID 350 (D): -4.395 0.060 ----- -0.486 2.941 -0.959 RESID 351 (M): 0.055 -0.215 -1.244 0.253 -2.114 0.645 RESID 352 (A): -0.027 0.145 1.027 -0.988 1.443 -0.317 RESID 353 (F): -3.374 0.180 0.452 -1.117 -0.650 0.827 RESID 354 (H): 2.068 0.467 3.465 0.983 1.400 0.299 RESID 355 (I): -1.585 0.263 -0.601 1.678 -0.578 0.206 RESID 356 (Y): -1.655 0.111 1.574 -2.257 -1.912 -1.309 RESID 357 (C): 4.383 0.849 -0.374 2.651 4.979 0.664 RESID 358 (L): -1.577 -0.206 ----- 0.467 1.933 -1.029 RESID 359 (D): -4.806 0.515 ----- -6.195 3.561 -0.468 RESID 360 (P): ----- 0.715 ----- 0.493 1.759 ----- RESID 361 (P): ----- -0.126 0.932 1.194 -0.388 ----- RESID 362 (L): 0.015 0.339 -0.630 -1.129 1.548 -0.468 RESID 363 (S): -0.899 0.073 -0.129 -0.759 0.231 0.318 RESID 364 (S): -1.695 -0.081 0.007 -1.195 1.402 -0.154 RESID 365 (V): -1.841 -0.566 ----- 2.610 -0.135 0.374 RESID 366 (P): ----- -0.199 -0.640 0.185 -0.146 ----- RESID 367 (S): -2.725 0.013 -0.977 -0.633 0.049 0.060 RESID 368 (E): 1.710 0.039 ----- 0.244 0.145 0.027 RESID 369 (D): 0.472 -0.327 ----- 3.692 -0.112 0.487 RESID 370 (E): -4.354 0.401 -0.824 -0.833 2.181 -0.607 RESID 371 (W): 0.029 -0.383 -2.122 3.749 0.605 0.900 RESID 372 (Y): 0.382 1.086 -1.140 -0.334 1.490 -0.929 RESID 373 (C): 8.485 0.103 ----- 2.054 3.903 1.470 RESID 374 (P): ----- 0.024 -0.610 0.045 0.656 ----- RESID 375 (E): -0.944 0.167 -0.836 -0.364 1.719 -0.636 RESID 376 (C): 5.562 -0.121 ----- 0.537 4.218 0.504 RESID 377 (R): -0.180 -0.055 -120.377 ----- 0.061 0.249 RESID 378 (N): 6.436 0.279 -1.097 -1.713 2.482 -0.170 DATA CS_STAT_INFO N RMS: 3.106 ppm Count: 61 Average Difference: -0.750 +/- 3.039 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 70 Average Difference: -0.102 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 17.085 ppm Count: 50 Average Difference: 2.630 +/- 17.052 ppm DATA CS_STAT_INFO CA RMS: 1.628 ppm Count: 66 Average Difference: 0.057 +/- 1.640 ppm DATA CS_STAT_INFO CB RMS: 2.255 ppm Count: 64 Average Difference: -0.913 +/- 2.079 ppm DATA CS_STAT_INFO HN RMS: 0.848 ppm Count: 61 Average Difference: -0.270 +/- 0.810 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 110.343 0.009 RESID 312 (G): CA 44.546 44.546 44.291 0.255 RESID 312 (G): H 7.809 7.809 8.284 -0.475 RESID 313 (P): HA 4.433 4.433 4.464 -0.031 RESID 313 (P): CA 62.527 62.527 62.514 0.013 RESID 313 (P): CB 31.680 31.680 32.931 -1.251 RESID 314 (S): N 120.711 120.711 115.106 5.605 RESID 314 (S): HA 4.331 4.331 4.225 0.106 RESID 314 (S): C 174.789 174.789 174.697 0.092 RESID 314 (S): CA 60.627 60.627 60.182 0.445 RESID 314 (S): CB 63.925 63.925 63.352 0.573 RESID 314 (S): H 10.435 10.435 8.479 1.956 RESID 315 (C): N 125.240 125.240 121.128 4.112 RESID 315 (C): HA 4.698 4.698 4.751 -0.053 RESID 315 (C): C 176.852 176.852 174.558 2.294 RESID 315 (C): CA 58.281 58.281 57.422 0.859 RESID 315 (C): CB 32.487 32.487 28.927 3.560 RESID 315 (C): H 9.159 9.159 7.926 1.233 RESID 316 (K): N 127.250 127.250 125.923 1.327 RESID 316 (K): HA 4.005 4.005 4.199 -0.194 RESID 316 (K): C 176.341 176.341 177.498 -1.157 RESID 316 (K): CA 58.026 58.026 57.821 0.205 RESID 316 (K): CB 32.116 32.116 32.236 -0.120 RESID 316 (K): H 8.951 8.951 8.667 0.284 RESID 317 (H): N 121.622 121.622 119.631 1.991 RESID 317 (H): HA 4.367 4.367 4.668 -0.301 RESID 317 (H): C 176.348 176.348 177.206 -0.858 RESID 317 (H): CA 59.351 59.351 59.362 -0.011 RESID 317 (H): CB 31.034 31.034 29.223 1.811 RESID 317 (H): H 8.882 8.882 7.514 1.368 RESID 318 (C): N 115.222 115.222 118.134 -2.912 RESID 318 (C): HA 4.839 4.839 4.268 0.571 RESID 318 (C): C 176.909 176.909 176.989 -0.080 RESID 318 (C): CA 58.040 58.040 63.104 -5.064 RESID 318 (C): CB 31.925 31.925 26.179 5.746 RESID 318 (C): H 8.081 8.081 8.124 -0.043 RESID 319 (K): N 119.827 119.827 119.854 -0.027 RESID 319 (K): HA 3.886 3.886 3.983 -0.097 RESID 319 (K): C 174.670 174.670 178.727 -4.057 RESID 319 (K): CA 57.728 57.728 59.431 -1.704 RESID 319 (K): CB 28.902 28.902 32.107 -3.205 RESID 319 (K): H 7.895 7.895 8.210 -0.315 RESID 320 (D): N 117.610 117.610 118.625 -1.015 RESID 320 (D): HA 4.206 4.206 4.440 -0.234 RESID 320 (D): C 174.861 174.861 176.575 -1.714 RESID 320 (D): CA 54.551 54.551 56.558 -2.007 RESID 320 (D): CB 38.354 38.354 41.046 -2.692 RESID 320 (D): H 8.873 8.873 7.737 1.136 RESID 321 (D): N 118.813 118.813 115.496 3.317 RESID 321 (D): HA 4.595 4.595 4.782 -0.187 RESID 321 (D): C 176.386 176.386 176.686 -0.300 RESID 321 (D): CA 53.781 53.781 53.108 0.673 RESID 321 (D): CB 40.782 40.782 39.415 1.367 RESID 321 (D): H 7.212 7.212 7.675 -0.463 RESID 322 (V): N 122.228 122.228 116.841 5.387 RESID 322 (V): HA 3.866 3.866 3.751 0.115 RESID 322 (V): CA 63.885 63.885 64.584 -0.699 RESID 322 (V): CB 31.385 31.385 31.720 -0.335 RESID 322 (V): H 8.060 8.060 7.923 0.137 RESID 323 (N): N 117.787 117.787 116.508 1.279 RESID 323 (N): HA 4.710 4.710 4.536 0.174 RESID 323 (N): CA 54.065 54.065 54.748 -0.683 RESID 323 (N): CB 38.876 38.876 38.372 0.504 RESID 323 (N): H 8.486 8.486 8.461 0.025 RESID 324 (R): N 120.106 120.106 119.866 0.240 RESID 324 (R): HA 4.632 4.632 4.471 0.161 RESID 324 (R): C 175.881 175.881 175.351 0.530 RESID 324 (R): CA 54.488 54.488 55.028 -0.540 RESID 324 (R): CB 32.709 32.709 31.726 0.983 RESID 324 (R): H 7.955 7.955 7.587 0.368 RESID 325 (L): N 123.983 123.983 121.258 2.725 RESID 325 (L): HA 4.422 4.422 4.335 0.087 RESID 325 (L): C 177.647 177.647 176.809 0.838 RESID 325 (L): CA 54.910 54.910 54.474 0.436 RESID 325 (L): CB 42.720 42.720 42.303 0.416 RESID 325 (L): H 8.423 8.423 8.250 0.173 RESID 326 (C): N 123.693 123.693 124.462 -0.769 RESID 326 (C): HA 4.474 4.474 4.635 -0.161 RESID 326 (C): C 174.472 174.472 175.933 -1.461 RESID 326 (C): CA 60.503 60.503 58.304 2.199 RESID 326 (C): CB 32.551 32.551 27.053 5.498 RESID 326 (C): H 9.277 9.277 8.928 0.349 RESID 327 (R): N 126.881 126.881 126.407 0.474 RESID 327 (R): HA 4.579 4.579 4.070 0.509 RESID 327 (R): C 175.128 175.128 177.842 -2.714 RESID 327 (R): CA 56.522 56.522 58.865 -2.343 RESID 327 (R): CB 29.116 29.116 30.208 -1.092 RESID 327 (R): H 8.880 8.880 8.709 0.171 RESID 328 (V): N 123.112 123.112 117.073 6.039 RESID 328 (V): HA 4.139 4.139 3.772 0.367 RESID 328 (V): C 176.618 176.618 176.330 0.288 RESID 328 (V): CA 65.790 65.790 64.970 0.820 RESID 328 (V): CB 32.296 32.296 31.877 0.419 RESID 328 (V): H 9.058 9.058 7.899 1.159 RESID 329 (C): N 117.822 117.822 118.009 -0.187 RESID 329 (C): HA 4.975 4.975 4.603 0.372 RESID 329 (C): C 174.466 174.466 173.192 1.274 RESID 329 (C): CA 58.446 58.446 57.440 1.006 RESID 329 (C): CB 31.850 31.850 25.278 6.572 RESID 329 (C): H 8.372 8.372 7.570 0.802 RESID 330 (A): N 130.671 130.671 124.523 6.148 RESID 330 (A): HA 4.575 4.575 4.525 0.050 RESID 330 (A): C 175.000 175.000 175.414 -0.414 RESID 330 (A): CA 50.393 50.393 51.088 -0.695 RESID 330 (A): CB 19.244 19.244 20.961 -1.717 RESID 330 (A): H 7.030 7.030 7.743 -0.713 RESID 331 (C): N 118.585 118.585 120.717 -2.132 RESID 331 (C): HA 3.587 3.587 4.510 -0.923 RESID 331 (C): C 177.953 177.953 176.049 1.904 RESID 331 (C): CA 60.241 60.241 59.121 1.120 RESID 331 (C): CB 30.524 30.524 27.774 2.750 RESID 331 (C): H 7.081 7.081 8.858 -1.777 RESID 332 (H): N 127.546 127.546 126.338 1.208 RESID 332 (H): HA 4.752 4.752 4.224 0.528 RESID 332 (H): C 174.236 174.236 175.522 -1.286 RESID 332 (H): CA 56.287 56.287 58.487 -2.200 RESID 332 (H): CB 28.769 28.769 30.036 -1.267 RESID 332 (H): H 9.757 9.757 8.838 0.919 RESID 333 (L): N 118.061 118.061 118.165 -0.104 RESID 333 (L): HA 4.580 4.580 4.107 0.473 RESID 333 (L): C 177.564 177.564 176.967 0.597 RESID 333 (L): CA 56.046 56.046 55.984 0.062 RESID 333 (L): CB 42.986 42.986 42.534 0.452 RESID 333 (L): H 8.773 8.773 7.766 1.007 RESID 334 (C): N 118.393 118.393 116.756 1.637 RESID 334 (C): HA 5.084 5.084 4.730 0.354 RESID 334 (C): C 176.736 176.736 175.690 1.046 RESID 334 (C): CA 58.973 58.973 57.588 1.385 RESID 334 (C): CB 32.481 32.481 28.826 3.655 RESID 334 (C): H 8.310 8.310 8.015 0.295 RESID 335 (G): N 115.992 115.992 109.920 6.072 RESID 335 (G): C 172.059 172.059 174.346 -2.287 RESID 335 (G): CA 45.652 45.652 45.464 0.188 RESID 335 (G): H 8.596 8.596 8.757 -0.161 RESID 336 (G): N 111.360 111.360 106.490 4.870 RESID 336 (G): C 174.101 174.101 173.902 0.199 RESID 336 (G): CA 44.987 44.987 44.621 0.366 RESID 336 (G): H 9.594 9.594 7.945 1.649 RESID 337 (R): N 118.859 118.859 124.115 -5.256 RESID 337 (R): HA 4.413 4.413 4.620 -0.207 RESID 337 (R): C 177.635 177.635 176.708 0.927 RESID 337 (R): CA 55.364 55.364 55.571 -0.207 RESID 337 (R): CB 31.337 31.337 30.209 1.128 RESID 337 (R): H 8.827 8.827 8.638 0.189 RESID 338 (Q): N 120.950 120.950 118.915 2.035 RESID 338 (Q): HA 4.376 4.376 4.138 0.238 RESID 338 (Q): C 176.420 176.420 175.891 0.529 RESID 338 (Q): CA 55.694 55.694 58.168 -2.474 RESID 338 (Q): CB 28.096 28.096 28.961 -0.865 RESID 338 (Q): H 9.568 9.568 8.400 1.168 RESID 339 (D): N 117.880 117.880 114.454 3.426 RESID 339 (D): HA 4.625 4.625 4.951 -0.326 RESID 339 (D): CA 55.283 55.283 53.059 2.224 RESID 339 (D): CB 41.092 41.092 41.768 -0.676 RESID 339 (D): H 9.681 9.681 8.280 1.401 RESID 340 (P): HA 4.140 4.140 3.646 0.494 RESID 340 (P): C 177.463 177.463 177.919 -0.456 RESID 340 (P): CA 65.883 65.883 64.590 1.293 RESID 340 (P): CB 30.045 30.045 31.788 -1.743 RESID 341 (D): N 115.117 115.117 117.731 -2.614 RESID 341 (D): HA 4.642 4.642 4.372 0.270 RESID 341 (D): C 175.663 175.663 176.907 -1.244 RESID 341 (D): CA 54.735 54.735 56.090 -1.355 RESID 341 (D): CB 39.135 39.135 39.615 -0.480 RESID 341 (D): H 9.176 9.176 8.710 0.466 RESID 342 (K): N 117.582 117.582 116.483 1.099 RESID 342 (K): HA 4.351 4.351 4.376 -0.025 RESID 342 (K): CA 54.496 54.496 55.668 -1.172 RESID 342 (K): CB 33.968 33.968 33.213 0.755 RESID 342 (K): H 8.056 8.056 7.391 0.665 RESID 343 (Q): N 119.535 119.535 118.175 1.360 RESID 343 (Q): HA 4.510 4.510 4.230 0.280 RESID 343 (Q): C 175.176 175.176 175.606 -0.430 RESID 343 (Q): CA 54.652 54.652 55.499 -0.847 RESID 343 (Q): CB 29.270 29.270 29.065 0.205 RESID 343 (Q): H 7.174 7.174 7.172 0.002 RESID 344 (L): N 124.836 124.836 123.897 0.939 RESID 344 (L): HA 4.307 4.307 4.584 -0.277 RESID 344 (L): CA 53.564 53.564 54.335 -0.771 RESID 344 (L): CB 44.381 44.381 43.633 0.749 RESID 344 (L): H 8.215 8.215 8.660 -0.445 RESID 345 (M): N 119.349 119.349 123.685 -4.336 RESID 345 (M): HA 5.433 5.433 5.319 0.114 RESID 345 (M): C 175.462 175.462 175.026 0.436 RESID 345 (M): CA 52.877 52.877 54.162 -1.285 RESID 345 (M): CB 32.312 32.312 35.831 -3.519 RESID 345 (M): H 8.086 8.086 8.257 -0.171 RESID 346 (C): N 124.792 124.792 124.128 0.664 RESID 346 (C): HA 4.751 4.751 5.205 -0.454 RESID 346 (C): C 177.998 177.998 175.906 2.092 RESID 346 (C): CA 60.088 60.088 57.344 2.744 RESID 346 (C): CB 32.345 32.345 29.833 2.512 RESID 346 (C): H 9.088 9.088 8.902 0.186 RESID 347 (D): N 129.440 129.440 127.950 1.490 RESID 347 (D): HA 4.624 4.624 4.634 -0.010 RESID 347 (D): C 174.755 174.755 177.787 -3.032 RESID 347 (D): CA 57.932 57.932 56.684 1.248 RESID 347 (D): CB 41.115 41.115 41.012 0.103 RESID 347 (D): H 9.154 9.154 8.694 0.460 RESID 348 (E): N 124.253 124.253 118.396 5.857 RESID 348 (E): HA 4.895 4.895 4.253 0.642 RESID 348 (E): C 176.439 176.439 177.628 -1.189 RESID 348 (E): CA 58.673 58.673 58.575 0.098 RESID 348 (E): CB 30.510 30.510 30.315 0.195 RESID 348 (E): H 9.615 9.615 8.777 0.838 RESID 349 (C): N 119.153 119.153 115.730 3.423 RESID 349 (C): HA 4.778 4.778 4.679 0.099 RESID 349 (C): CA 60.216 60.216 58.983 1.233 RESID 349 (C): CB 32.008 32.008 28.487 3.521 RESID 349 (C): H 8.522 8.522 7.723 0.799 RESID 350 (D): N 115.218 115.218 119.532 -4.314 RESID 350 (D): HA 4.492 4.492 4.388 0.104 RESID 350 (D): CA 55.086 55.086 55.393 -0.307 RESID 350 (D): CB 41.386 41.386 38.267 3.119 RESID 350 (D): H 7.813 7.813 8.668 -0.855 RESID 351 (M): N 117.029 117.029 115.984 1.045 RESID 351 (M): HA 4.520 4.520 4.719 -0.199 RESID 351 (M): C 173.497 173.497 174.762 -1.265 RESID 351 (M): CA 54.706 54.706 54.278 0.428 RESID 351 (M): CB 34.605 34.605 36.866 -2.261 RESID 351 (M): H 8.162 8.162 7.452 0.710 RESID 352 (A): N 123.068 123.068 121.893 1.175 RESID 352 (A): HA 5.528 5.528 5.708 -0.180 RESID 352 (A): C 177.545 177.545 176.398 1.147 RESID 352 (A): CA 49.943 49.943 50.441 -0.498 RESID 352 (A): CB 22.111 22.111 21.376 0.735 RESID 352 (A): H 8.499 8.499 8.500 -0.001 RESID 353 (F): N 116.057 116.057 117.846 -1.789 RESID 353 (F): HA 5.106 5.106 4.911 0.195 RESID 353 (F): C 176.868 176.868 176.786 0.082 RESID 353 (F): CA 56.416 56.416 56.941 -0.524 RESID 353 (F): CB 43.111 43.111 43.378 -0.267 RESID 353 (F): H 9.164 9.164 8.195 0.969 RESID 354 (H): N 124.053 124.053 121.589 2.464 RESID 354 (H): HA 4.650 4.650 4.275 0.375 RESID 354 (H): C 180.505 180.505 176.957 3.548 RESID 354 (H): CA 58.931 58.931 56.939 1.992 RESID 354 (H): CB 31.235 31.235 29.508 1.727 RESID 354 (H): H 9.388 9.388 9.001 0.387 RESID 355 (I): N 115.081 115.081 117.638 -2.557 RESID 355 (I): HA 3.928 3.928 3.638 0.290 RESID 355 (I): C 175.451 175.451 176.156 -0.705 RESID 355 (I): CA 65.726 65.726 64.173 1.553 RESID 355 (I): CB 36.292 36.292 37.057 -0.765 RESID 355 (I): H 8.568 8.568 8.098 0.470 RESID 356 (Y): N 110.787 110.787 113.462 -2.675 RESID 356 (Y): HA 4.801 4.801 4.633 0.168 RESID 356 (Y): C 177.073 177.073 175.572 1.501 RESID 356 (Y): CA 55.362 55.362 57.779 -2.417 RESID 356 (Y): CB 36.767 36.767 38.922 -2.155 RESID 356 (Y): H 6.117 6.117 7.488 -1.371 RESID 357 (C): N 121.584 121.584 117.332 4.252 RESID 357 (C): HA 4.537 4.537 3.664 0.873 RESID 357 (C): C 174.868 174.868 175.470 -0.602 RESID 357 (C): CA 62.349 62.349 59.627 2.721 RESID 357 (C): CB 31.087 31.087 25.807 5.280 RESID 357 (C): H 7.603 7.603 7.314 0.289 RESID 358 (L): N 119.134 119.134 120.902 -1.768 RESID 358 (L): HA 4.040 4.040 4.225 -0.185 RESID 358 (L): CA 55.465 55.465 55.124 0.341 RESID 358 (L): CB 44.020 44.020 42.076 1.944 RESID 358 (L): H 6.387 6.387 7.465 -1.078 RESID 359 (D): N 117.020 117.020 121.404 -4.384 RESID 359 (D): HA 4.985 4.985 4.467 0.518 RESID 359 (D): CA 50.354 50.354 56.765 -6.411 RESID 359 (D): CB 43.465 43.465 39.695 3.770 RESID 359 (D): H 8.167 8.167 8.456 -0.289 RESID 360 (P): HA 5.202 5.202 4.562 0.640 RESID 360 (P): CA 62.131 62.131 62.227 -0.096 RESID 360 (P): CB 33.173 33.173 31.066 2.107 RESID 361 (P): HA 4.462 4.462 4.580 -0.118 RESID 361 (P): C 177.733 177.733 176.987 0.746 RESID 361 (P): CA 63.068 63.068 61.914 1.154 RESID 361 (P): CB 32.301 32.301 32.807 -0.506 RESID 362 (L): N 121.043 121.043 121.133 -0.090 RESID 362 (L): HA 4.761 4.761 4.489 0.272 RESID 362 (L): C 177.392 177.392 178.679 -1.287 RESID 362 (L): CA 53.621 53.621 54.433 -0.812 RESID 362 (L): CB 43.759 43.759 42.046 1.713 RESID 362 (L): H 7.798 7.798 8.342 -0.544 RESID 363 (S): N 115.324 115.324 116.960 -1.636 RESID 363 (S): HA 4.377 4.377 4.293 0.084 RESID 363 (S): C 174.070 174.070 174.434 -0.364 RESID 363 (S): CA 59.341 59.341 59.872 -0.531 RESID 363 (S): CB 63.871 63.871 63.559 0.312 RESID 363 (S): H 8.899 8.899 8.678 0.221 RESID 364 (S): N 112.898 112.898 113.685 -0.787 RESID 364 (S): HA 4.451 4.451 4.645 -0.194 RESID 364 (S): C 173.066 173.066 172.560 0.506 RESID 364 (S): CA 56.852 56.852 57.450 -0.598 RESID 364 (S): CB 65.197 65.197 65.063 0.134 RESID 364 (S): H 7.460 7.460 7.534 -0.074 RESID 365 (V): N 123.433 123.433 121.420 2.013 RESID 365 (V): HA 3.820 3.820 4.514 -0.694 RESID 365 (V): CA 61.613 61.613 58.705 2.908 RESID 365 (V): CB 32.428 32.428 33.613 -1.185 RESID 365 (V): H 8.695 8.695 8.232 0.463 RESID 366 (P): HA 4.457 4.457 4.663 -0.206 RESID 366 (P): C 175.679 175.679 176.140 -0.461 RESID 366 (P): CA 63.224 63.224 62.800 0.424 RESID 366 (P): CB 32.526 32.526 32.361 0.165 RESID 367 (S): N 116.079 116.079 118.331 -2.252 RESID 367 (S): HA 4.456 4.456 4.436 0.020 RESID 367 (S): C 174.796 174.796 175.929 -1.133 RESID 367 (S): CA 58.855 58.855 59.338 -0.483 RESID 367 (S): CB 64.091 64.091 64.062 0.029 RESID 367 (S): H 8.648 8.648 8.654 -0.006 RESID 368 (E): N 122.642 122.642 120.749 1.893 RESID 368 (E): HA 4.275 4.275 4.247 0.028 RESID 368 (E): CA 57.631 57.631 57.611 0.020 RESID 368 (E): CB 30.124 30.124 29.938 0.186 RESID 368 (E): H 8.629 8.629 8.585 0.044 RESID 369 (D): N 120.686 120.686 120.126 0.560 RESID 369 (D): HA 4.332 4.332 4.731 -0.399 RESID 369 (D): CA 57.181 57.181 54.171 3.010 RESID 369 (D): CB 41.404 41.404 41.290 0.114 RESID 369 (D): H 8.614 8.614 8.035 0.579 RESID 370 (E): N 115.631 115.631 120.835 -5.204 RESID 370 (E): HA 4.861 4.861 4.498 0.363 RESID 370 (E): C 175.047 175.047 175.549 -0.502 RESID 370 (E): CA 54.687 54.687 55.384 -0.697 RESID 370 (E): CB 32.837 32.837 31.166 1.671 RESID 370 (E): H 7.823 7.823 8.501 -0.678 RESID 371 (W): N 124.056 124.056 124.866 -0.810 RESID 371 (W): HA 4.311 4.311 4.817 -0.506 RESID 371 (W): C 171.586 171.586 173.309 -1.723 RESID 371 (W): CA 59.845 59.845 56.259 3.586 RESID 371 (W): CB 31.317 31.317 31.001 0.316 RESID 371 (W): H 9.205 9.205 8.747 0.458 RESID 372 (Y): N 122.933 122.933 122.598 0.335 RESID 372 (Y): HA 5.217 5.217 4.295 0.922 RESID 372 (Y): C 173.821 173.821 174.991 -1.170 RESID 372 (Y): CA 54.963 54.963 56.015 -1.052 RESID 372 (Y): CB 41.593 41.593 40.747 0.846 RESID 372 (Y): H 6.907 6.907 7.807 -0.900 RESID 373 (C): N 127.647 127.647 122.037 5.610 RESID 373 (C): HA 3.530 3.530 3.842 -0.312 RESID 373 (C): CA 57.539 57.539 55.937 1.602 RESID 373 (C): CB 30.549 30.549 26.755 3.794 RESID 373 (C): H 9.310 9.310 8.255 1.055 RESID 374 (P): HA 3.987 3.987 4.052 -0.065 RESID 374 (P): C 178.008 178.008 178.498 -0.490 RESID 374 (P): CA 65.504 65.504 65.456 0.048 RESID 374 (P): CB 32.293 32.293 31.765 0.528 RESID 375 (E): N 116.759 116.759 117.614 -0.855 RESID 375 (E): HA 4.237 4.237 4.143 0.094 RESID 375 (E): C 177.054 177.054 178.600 -1.546 RESID 375 (E): CA 58.479 58.479 59.171 -0.692 RESID 375 (E): CB 30.939 30.939 29.314 1.625 RESID 375 (E): H 8.111 8.111 8.893 -0.782 RESID 376 (C): N 122.642 122.642 116.566 6.076 RESID 376 (C): HA 4.055 4.055 4.361 -0.306 RESID 376 (C): CA 62.498 62.498 59.319 3.179 RESID 376 (C): CB 31.379 31.379 25.724 5.655 RESID 376 (C): H 8.075 8.075 7.703 0.372 RESID 377 (R): N 117.680 117.680 120.790 -3.110 RESID 377 (R): HA 3.948 3.948 4.092 -0.144 RESID 377 (R): C 56.425 56.425 178.032 -121.607 RESID 377 (R): CB 30.678 30.678 29.399 1.279 RESID 377 (R): H 7.856 7.856 7.717 0.139 RESID 378 (N): N 119.726 119.726 116.569 3.157 RESID 378 (N): HA 4.695 4.695 4.506 0.189 RESID 378 (N): C 173.554 173.554 175.316 -1.762 RESID 378 (N): CA 53.204 53.204 54.727 -1.523 RESID 378 (N): CB 39.516 39.516 38.214 1.302 RESID 378 (N): H 8.189 8.189 7.831 0.358 N HA C CA CB H RESID 313 (P): ----- -0.031 ----- 0.013 -1.251 ----- RESID 314 (S): 5.605 0.106 0.092 0.445 0.573 1.956 RESID 315 (C): 4.112 -0.053 2.294 0.859 3.560 1.233 RESID 316 (K): 1.327 -0.194 -1.157 0.205 -0.120 0.284 RESID 317 (H): 1.991 -0.301 -0.858 -0.011 1.811 1.368 RESID 318 (C): -2.912 0.571 -0.080 -5.064 5.746 -0.043 RESID 319 (K): -0.027 -0.097 -4.057 -1.704 -3.205 -0.315 RESID 320 (D): -1.015 -0.234 -1.714 -2.007 -2.692 1.136 RESID 321 (D): 3.317 -0.187 -0.300 0.673 1.367 -0.463 RESID 322 (V): 5.387 0.115 ----- -0.699 -0.335 0.137 RESID 323 (N): 1.279 0.174 ----- -0.683 0.504 0.025 RESID 324 (R): 0.240 0.161 0.530 -0.540 0.983 0.368 RESID 325 (L): 2.725 0.087 0.838 0.436 0.416 0.173 RESID 326 (C): -0.769 -0.161 -1.461 2.199 5.498 0.349 RESID 327 (R): 0.474 0.509 -2.714 -2.343 -1.092 0.171 RESID 328 (V): 6.039 0.367 0.288 0.820 0.419 1.159 RESID 329 (C): -0.187 0.372 1.274 1.006 6.572 0.802 RESID 330 (A): 6.148 0.050 -0.414 -0.695 -1.717 -0.713 RESID 331 (C): -2.132 -0.923 1.904 1.120 2.750 -1.777 RESID 332 (H): 1.208 0.528 -1.286 -2.200 -1.267 0.919 RESID 333 (L): -0.104 0.473 0.597 0.062 0.452 1.007 RESID 334 (C): 1.637 0.354 1.046 1.385 3.655 0.295 RESID 335 (G): 6.072 ----- -2.287 0.188 ----- -0.161 RESID 336 (G): 4.870 ----- 0.199 0.366 ----- 1.649 RESID 337 (R): -5.256 -0.207 0.927 -0.207 1.128 0.189 RESID 338 (Q): 2.035 0.238 0.529 -2.474 -0.865 1.168 RESID 339 (D): 3.426 -0.326 ----- 2.224 -0.676 1.401 RESID 340 (P): ----- 0.494 -0.456 1.293 -1.743 ----- RESID 341 (D): -2.614 0.270 -1.244 -1.355 -0.480 0.466 RESID 342 (K): 1.099 -0.025 ----- -1.172 0.755 0.665 RESID 343 (Q): 1.360 0.280 -0.430 -0.847 0.205 0.002 RESID 344 (L): 0.939 -0.277 ----- -0.771 0.749 -0.445 RESID 345 (M): -4.336 0.114 0.436 -1.285 -3.519 -0.171 RESID 346 (C): 0.664 -0.454 2.092 2.744 2.512 0.186 RESID 347 (D): 1.490 -0.010 -3.032 1.248 0.103 0.460 RESID 348 (E): 5.857 0.642 -1.189 0.098 0.195 0.838 RESID 349 (C): 3.423 0.099 ----- 1.233 3.521 0.799 RESID 350 (D): -4.314 0.104 ----- -0.307 3.119 -0.855 RESID 351 (M): 1.045 -0.199 -1.265 0.428 -2.261 0.710 RESID 352 (A): 1.175 -0.180 1.147 -0.498 0.735 -0.001 RESID 353 (F): -1.789 0.195 0.082 -0.524 -0.267 0.969 RESID 354 (H): 2.464 0.375 3.548 1.992 1.727 0.387 RESID 355 (I): -2.557 0.290 -0.705 1.553 -0.765 0.470 RESID 356 (Y): -2.675 0.168 1.501 -2.417 -2.155 -1.371 RESID 357 (C): 4.252 0.873 -0.602 2.721 5.280 0.289 RESID 358 (L): -1.768 -0.185 ----- 0.341 1.944 -1.078 RESID 359 (D): -4.384 0.518 ----- -6.411 3.770 -0.289 RESID 360 (P): ----- 0.640 ----- -0.096 2.107 ----- RESID 361 (P): ----- -0.118 0.746 1.154 -0.506 ----- RESID 362 (L): -0.090 0.272 -1.287 -0.812 1.713 -0.544 RESID 363 (S): -1.636 0.084 -0.364 -0.531 0.312 0.221 RESID 364 (S): -0.787 -0.194 0.506 -0.598 0.134 -0.074 RESID 365 (V): 2.013 -0.694 ----- 2.908 -1.185 0.463 RESID 366 (P): ----- -0.206 -0.461 0.424 0.165 ----- RESID 367 (S): -2.252 0.020 -1.133 -0.483 0.029 -0.006 RESID 368 (E): 1.893 0.028 ----- 0.020 0.186 0.044 RESID 369 (D): 0.560 -0.399 ----- 3.010 0.114 0.579 RESID 370 (E): -5.204 0.363 -0.502 -0.697 1.671 -0.678 RESID 371 (W): -0.810 -0.506 -1.723 3.586 0.316 0.458 RESID 372 (Y): 0.335 0.922 -1.170 -1.052 0.846 -0.900 RESID 373 (C): 5.610 -0.312 ----- 1.602 3.794 1.055 RESID 374 (P): ----- -0.065 -0.490 0.048 0.528 ----- RESID 375 (E): -0.855 0.094 -1.546 -0.692 1.625 -0.782 RESID 376 (C): 6.076 -0.306 ----- 3.179 5.655 0.372 RESID 377 (R): -3.110 -0.144 -121.607 ----- 1.279 0.139 RESID 378 (N): 3.157 0.189 -1.762 -1.523 1.302 0.358 DATA CS_STAT_INFO N RMS: 3.126 ppm Count: 61 Average Difference: -0.815 +/- 3.043 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 70 Average Difference: -0.069 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 17.257 ppm Count: 50 Average Difference: 2.734 +/- 17.212 ppm DATA CS_STAT_INFO CA RMS: 1.732 ppm Count: 66 Average Difference: -0.017 +/- 1.745 ppm DATA CS_STAT_INFO CB RMS: 2.323 ppm Count: 64 Average Difference: -0.871 +/- 2.170 ppm DATA CS_STAT_INFO HN RMS: 0.766 ppm Count: 61 Average Difference: -0.239 +/- 0.734 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 110.885 -0.533 RESID 312 (G): CA 44.546 44.546 44.274 0.272 RESID 312 (G): H 7.809 7.809 8.367 -0.558 RESID 313 (P): HA 4.433 4.433 4.514 -0.081 RESID 313 (P): CA 62.527 62.527 62.710 -0.183 RESID 313 (P): CB 31.680 31.680 32.497 -0.817 RESID 314 (S): N 120.711 120.711 117.206 3.505 RESID 314 (S): HA 4.331 4.331 4.517 -0.186 RESID 314 (S): C 174.789 174.789 174.363 0.426 RESID 314 (S): CA 60.627 60.627 58.746 1.881 RESID 314 (S): CB 63.925 63.925 63.178 0.747 RESID 314 (S): H 10.435 10.435 8.393 2.042 RESID 315 (C): N 125.240 125.240 125.993 -0.753 RESID 315 (C): HA 4.698 4.698 4.779 -0.081 RESID 315 (C): C 176.852 176.852 174.894 1.958 RESID 315 (C): CA 58.281 58.281 57.880 0.401 RESID 315 (C): CB 32.487 32.487 29.447 3.040 RESID 315 (C): H 9.159 9.159 8.610 0.549 RESID 316 (K): N 127.250 127.250 125.798 1.452 RESID 316 (K): HA 4.005 4.005 4.263 -0.258 RESID 316 (K): C 176.341 176.341 177.463 -1.122 RESID 316 (K): CA 58.026 58.026 57.503 0.523 RESID 316 (K): CB 32.116 32.116 32.285 -0.169 RESID 316 (K): H 8.951 8.951 8.637 0.314 RESID 317 (H): N 121.622 121.622 119.871 1.751 RESID 317 (H): HA 4.367 4.367 4.436 -0.069 RESID 317 (H): C 176.348 176.348 177.234 -0.886 RESID 317 (H): CA 59.351 59.351 59.476 -0.125 RESID 317 (H): CB 31.034 31.034 29.331 1.703 RESID 317 (H): H 8.882 8.882 7.552 1.330 RESID 318 (C): N 115.222 115.222 117.478 -2.256 RESID 318 (C): HA 4.839 4.839 4.188 0.651 RESID 318 (C): C 176.909 176.909 176.217 0.692 RESID 318 (C): CA 58.040 58.040 62.959 -4.919 RESID 318 (C): CB 31.925 31.925 26.294 5.631 RESID 318 (C): H 8.081 8.081 7.873 0.208 RESID 319 (K): N 119.827 119.827 117.854 1.973 RESID 319 (K): HA 3.886 3.886 4.023 -0.137 RESID 319 (K): C 174.670 174.670 178.808 -4.138 RESID 319 (K): CA 57.728 57.728 58.974 -1.246 RESID 319 (K): CB 28.902 28.902 32.281 -3.379 RESID 319 (K): H 7.895 7.895 8.221 -0.326 RESID 320 (D): N 117.610 117.610 119.192 -1.582 RESID 320 (D): HA 4.206 4.206 4.455 -0.249 RESID 320 (D): C 174.861 174.861 176.705 -1.844 RESID 320 (D): CA 54.551 54.551 56.397 -1.846 RESID 320 (D): CB 38.354 38.354 41.461 -3.107 RESID 320 (D): H 8.873 8.873 7.620 1.253 RESID 321 (D): N 118.813 118.813 117.430 1.383 RESID 321 (D): HA 4.595 4.595 4.905 -0.310 RESID 321 (D): C 176.386 176.386 175.712 0.674 RESID 321 (D): CA 53.781 53.781 53.249 0.532 RESID 321 (D): CB 40.782 40.782 40.651 0.131 RESID 321 (D): H 7.212 7.212 8.002 -0.790 RESID 322 (V): N 122.228 122.228 120.525 1.703 RESID 322 (V): HA 3.866 3.866 3.734 0.132 RESID 322 (V): CA 63.885 63.885 64.609 -0.724 RESID 322 (V): CB 31.385 31.385 31.875 -0.490 RESID 322 (V): H 8.060 8.060 8.193 -0.133 RESID 323 (N): N 117.787 117.787 116.574 1.213 RESID 323 (N): HA 4.710 4.710 4.530 0.180 RESID 323 (N): CA 54.065 54.065 54.533 -0.468 RESID 323 (N): CB 38.876 38.876 38.368 0.508 RESID 323 (N): H 8.486 8.486 8.565 -0.079 RESID 324 (R): N 120.106 120.106 119.938 0.168 RESID 324 (R): HA 4.632 4.632 4.410 0.222 RESID 324 (R): C 175.881 175.881 175.469 0.412 RESID 324 (R): CA 54.488 54.488 55.265 -0.777 RESID 324 (R): CB 32.709 32.709 31.294 1.415 RESID 324 (R): H 7.955 7.955 7.516 0.439 RESID 325 (L): N 123.983 123.983 122.339 1.644 RESID 325 (L): HA 4.422 4.422 4.441 -0.019 RESID 325 (L): C 177.647 177.647 176.450 1.197 RESID 325 (L): CA 54.910 54.910 54.704 0.206 RESID 325 (L): CB 42.720 42.720 42.947 -0.226 RESID 325 (L): H 8.423 8.423 8.256 0.167 RESID 326 (C): N 123.693 123.693 126.792 -3.099 RESID 326 (C): HA 4.474 4.474 4.734 -0.260 RESID 326 (C): C 174.472 174.472 175.411 -0.939 RESID 326 (C): CA 60.503 60.503 57.958 2.545 RESID 326 (C): CB 32.551 32.551 27.607 4.944 RESID 326 (C): H 9.277 9.277 8.745 0.532 RESID 327 (R): N 126.881 126.881 125.914 0.967 RESID 327 (R): HA 4.579 4.579 4.079 0.500 RESID 327 (R): C 175.128 175.128 177.712 -2.584 RESID 327 (R): CA 56.522 56.522 58.526 -2.004 RESID 327 (R): CB 29.116 29.116 30.336 -1.220 RESID 327 (R): H 8.880 8.880 8.667 0.213 RESID 328 (V): N 123.112 123.112 118.176 4.936 RESID 328 (V): HA 4.139 4.139 3.789 0.350 RESID 328 (V): C 176.618 176.618 176.540 0.078 RESID 328 (V): CA 65.790 65.790 65.269 0.521 RESID 328 (V): CB 32.296 32.296 31.909 0.387 RESID 328 (V): H 9.058 9.058 7.909 1.149 RESID 329 (C): N 117.822 117.822 118.642 -0.820 RESID 329 (C): HA 4.975 4.975 4.492 0.483 RESID 329 (C): C 174.466 174.466 173.130 1.336 RESID 329 (C): CA 58.446 58.446 57.649 0.797 RESID 329 (C): CB 31.850 31.850 24.854 6.996 RESID 329 (C): H 8.372 8.372 7.690 0.682 RESID 330 (A): N 130.671 130.671 123.558 7.113 RESID 330 (A): HA 4.575 4.575 4.603 -0.028 RESID 330 (A): C 175.000 175.000 175.577 -0.577 RESID 330 (A): CA 50.393 50.393 50.770 -0.377 RESID 330 (A): CB 19.244 19.244 21.085 -1.841 RESID 330 (A): H 7.030 7.030 7.419 -0.389 RESID 331 (C): N 118.585 118.585 119.000 -0.415 RESID 331 (C): HA 3.587 3.587 4.522 -0.935 RESID 331 (C): C 177.953 177.953 176.315 1.638 RESID 331 (C): CA 60.241 60.241 58.296 1.945 RESID 331 (C): CB 30.524 30.524 26.411 4.113 RESID 331 (C): H 7.081 7.081 8.508 -1.427 RESID 332 (H): N 127.546 127.546 123.337 4.209 RESID 332 (H): HA 4.752 4.752 4.123 0.629 RESID 332 (H): C 174.236 174.236 175.675 -1.439 RESID 332 (H): CA 56.287 56.287 58.480 -2.193 RESID 332 (H): CB 28.769 28.769 29.948 -1.179 RESID 332 (H): H 9.757 9.757 8.235 1.522 RESID 333 (L): N 118.061 118.061 117.351 0.710 RESID 333 (L): HA 4.580 4.580 3.993 0.587 RESID 333 (L): C 177.564 177.564 176.628 0.936 RESID 333 (L): CA 56.046 56.046 54.863 1.183 RESID 333 (L): CB 42.986 42.986 41.828 1.158 RESID 333 (L): H 8.773 8.773 8.122 0.651 RESID 334 (C): N 118.393 118.393 118.261 0.132 RESID 334 (C): HA 5.084 5.084 4.347 0.737 RESID 334 (C): C 176.736 176.736 176.276 0.460 RESID 334 (C): CA 58.973 58.973 58.347 0.626 RESID 334 (C): CB 32.481 32.481 28.283 4.198 RESID 334 (C): H 8.310 8.310 8.129 0.181 RESID 335 (G): N 115.992 115.992 113.882 2.110 RESID 335 (G): C 172.059 172.059 174.748 -2.689 RESID 335 (G): CA 45.652 45.652 44.384 1.268 RESID 335 (G): H 8.596 8.596 8.493 0.103 RESID 336 (G): N 111.360 111.360 109.098 2.262 RESID 336 (G): C 174.101 174.101 174.615 -0.514 RESID 336 (G): CA 44.987 44.987 45.049 -0.062 RESID 336 (G): H 9.594 9.594 7.735 1.859 RESID 337 (R): N 118.859 118.859 120.054 -1.195 RESID 337 (R): HA 4.413 4.413 3.990 0.423 RESID 337 (R): C 177.635 177.635 174.676 2.959 RESID 337 (R): CA 55.364 55.364 56.979 -1.615 RESID 337 (R): CB 31.337 31.337 29.124 2.213 RESID 337 (R): H 8.827 8.827 7.692 1.135 RESID 338 (Q): N 120.950 120.950 120.040 0.910 RESID 338 (Q): HA 4.376 4.376 4.530 -0.154 RESID 338 (Q): C 176.420 176.420 174.116 2.304 RESID 338 (Q): CA 55.694 55.694 54.857 0.837 RESID 338 (Q): CB 28.096 28.096 31.674 -3.578 RESID 338 (Q): H 9.568 9.568 8.018 1.550 RESID 339 (D): N 117.880 117.880 119.901 -2.021 RESID 339 (D): HA 4.625 4.625 4.452 0.173 RESID 339 (D): CA 55.283 55.283 54.567 0.716 RESID 339 (D): CB 41.092 41.092 39.554 1.538 RESID 339 (D): H 9.681 9.681 8.771 0.910 RESID 340 (P): HA 4.140 4.140 4.013 0.127 RESID 340 (P): C 177.463 177.463 177.986 -0.523 RESID 340 (P): CA 65.883 65.883 64.801 1.082 RESID 340 (P): CB 30.045 30.045 31.798 -1.753 RESID 341 (D): N 115.117 115.117 116.056 -0.939 RESID 341 (D): HA 4.642 4.642 4.365 0.277 RESID 341 (D): C 175.663 175.663 176.931 -1.268 RESID 341 (D): CA 54.735 54.735 56.105 -1.370 RESID 341 (D): CB 39.135 39.135 39.599 -0.464 RESID 341 (D): H 9.176 9.176 8.775 0.401 RESID 342 (K): N 117.582 117.582 116.507 1.075 RESID 342 (K): HA 4.351 4.351 4.333 0.018 RESID 342 (K): CA 54.496 54.496 55.714 -1.218 RESID 342 (K): CB 33.968 33.968 32.976 0.992 RESID 342 (K): H 8.056 8.056 7.459 0.597 RESID 343 (Q): N 119.535 119.535 120.018 -0.483 RESID 343 (Q): HA 4.510 4.510 3.367 1.143 RESID 343 (Q): C 175.176 175.176 174.885 0.291 RESID 343 (Q): CA 54.652 54.652 55.497 -0.845 RESID 343 (Q): CB 29.270 29.270 28.809 0.461 RESID 343 (Q): H 7.174 7.174 7.085 0.089 RESID 344 (L): N 124.836 124.836 128.681 -3.845 RESID 344 (L): HA 4.307 4.307 4.438 -0.131 RESID 344 (L): CA 53.564 53.564 54.043 -0.479 RESID 344 (L): CB 44.381 44.381 43.689 0.692 RESID 344 (L): H 8.215 8.215 8.579 -0.364 RESID 345 (M): N 119.349 119.349 122.757 -3.408 RESID 345 (M): HA 5.433 5.433 5.333 0.100 RESID 345 (M): C 175.462 175.462 175.420 0.042 RESID 345 (M): CA 52.877 52.877 53.791 -0.914 RESID 345 (M): CB 32.312 32.312 36.175 -3.863 RESID 345 (M): H 8.086 8.086 8.129 -0.043 RESID 346 (C): N 124.792 124.792 124.817 -0.025 RESID 346 (C): HA 4.751 4.751 4.806 -0.055 RESID 346 (C): C 177.998 177.998 175.993 2.005 RESID 346 (C): CA 60.088 60.088 58.243 1.845 RESID 346 (C): CB 32.345 32.345 29.001 3.344 RESID 346 (C): H 9.088 9.088 9.153 -0.065 RESID 347 (D): N 129.440 129.440 128.347 1.093 RESID 347 (D): HA 4.624 4.624 4.614 0.010 RESID 347 (D): C 174.755 174.755 177.704 -2.949 RESID 347 (D): CA 57.932 57.932 56.605 1.327 RESID 347 (D): CB 41.115 41.115 40.887 0.228 RESID 347 (D): H 9.154 9.154 8.855 0.299 RESID 348 (E): N 124.253 124.253 118.184 6.069 RESID 348 (E): HA 4.895 4.895 4.226 0.669 RESID 348 (E): C 176.439 176.439 177.369 -0.930 RESID 348 (E): CA 58.673 58.673 58.510 0.163 RESID 348 (E): CB 30.510 30.510 30.087 0.423 RESID 348 (E): H 9.615 9.615 8.784 0.831 RESID 349 (C): N 119.153 119.153 115.801 3.352 RESID 349 (C): HA 4.778 4.778 4.735 0.043 RESID 349 (C): CA 60.216 60.216 58.432 1.784 RESID 349 (C): CB 32.008 32.008 28.528 3.480 RESID 349 (C): H 8.522 8.522 7.696 0.826 RESID 350 (D): N 115.218 115.218 119.461 -4.243 RESID 350 (D): HA 4.492 4.492 4.413 0.079 RESID 350 (D): CA 55.086 55.086 55.541 -0.455 RESID 350 (D): CB 41.386 41.386 38.385 3.001 RESID 350 (D): H 7.813 7.813 8.745 -0.932 RESID 351 (M): N 117.029 117.029 116.802 0.227 RESID 351 (M): HA 4.520 4.520 4.808 -0.288 RESID 351 (M): C 173.497 173.497 174.827 -1.330 RESID 351 (M): CA 54.706 54.706 54.527 0.179 RESID 351 (M): CB 34.605 34.605 36.616 -2.011 RESID 351 (M): H 8.162 8.162 7.543 0.619 RESID 352 (A): N 123.068 123.068 123.112 -0.044 RESID 352 (A): HA 5.528 5.528 5.631 -0.103 RESID 352 (A): C 177.545 177.545 176.728 0.817 RESID 352 (A): CA 49.943 49.943 50.544 -0.601 RESID 352 (A): CB 22.111 22.111 21.144 0.967 RESID 352 (A): H 8.499 8.499 8.706 -0.207 RESID 353 (F): N 116.057 116.057 118.659 -2.602 RESID 353 (F): HA 5.106 5.106 4.999 0.107 RESID 353 (F): C 176.868 176.868 176.550 0.318 RESID 353 (F): CA 56.416 56.416 57.374 -0.958 RESID 353 (F): CB 43.111 43.111 43.688 -0.577 RESID 353 (F): H 9.164 9.164 8.316 0.848 RESID 354 (H): N 124.053 124.053 122.976 1.077 RESID 354 (H): HA 4.650 4.650 4.039 0.611 RESID 354 (H): C 180.505 180.505 176.706 3.799 RESID 354 (H): CA 58.931 58.931 58.662 0.269 RESID 354 (H): CB 31.235 31.235 29.432 1.803 RESID 354 (H): H 9.388 9.388 9.045 0.343 RESID 355 (I): N 115.081 115.081 118.305 -3.224 RESID 355 (I): HA 3.928 3.928 3.720 0.208 RESID 355 (I): C 175.451 175.451 176.282 -0.831 RESID 355 (I): CA 65.726 65.726 64.255 1.470 RESID 355 (I): CB 36.292 36.292 37.156 -0.864 RESID 355 (I): H 8.568 8.568 8.217 0.351 RESID 356 (Y): N 110.787 110.787 112.591 -1.804 RESID 356 (Y): HA 4.801 4.801 4.580 0.221 RESID 356 (Y): C 177.073 177.073 175.866 1.207 RESID 356 (Y): CA 55.362 55.362 57.812 -2.450 RESID 356 (Y): CB 36.767 36.767 38.246 -1.479 RESID 356 (Y): H 6.117 6.117 7.504 -1.387 RESID 357 (C): N 121.584 121.584 118.303 3.281 RESID 357 (C): HA 4.537 4.537 3.837 0.700 RESID 357 (C): C 174.868 174.868 175.335 -0.467 RESID 357 (C): CA 62.349 62.349 58.792 3.557 RESID 357 (C): CB 31.087 31.087 26.402 4.685 RESID 357 (C): H 7.603 7.603 6.756 0.847 RESID 358 (L): N 119.134 119.134 121.490 -2.356 RESID 358 (L): HA 4.040 4.040 4.377 -0.337 RESID 358 (L): CA 55.465 55.465 55.134 0.331 RESID 358 (L): CB 44.020 44.020 42.176 1.844 RESID 358 (L): H 6.387 6.387 7.588 -1.201 RESID 359 (D): N 117.020 117.020 121.778 -4.758 RESID 359 (D): HA 4.985 4.985 4.498 0.487 RESID 359 (D): CA 50.354 50.354 56.669 -6.314 RESID 359 (D): CB 43.465 43.465 39.663 3.802 RESID 359 (D): H 8.167 8.167 8.504 -0.337 RESID 360 (P): HA 5.202 5.202 4.578 0.624 RESID 360 (P): CA 62.131 62.131 62.113 0.018 RESID 360 (P): CB 33.173 33.173 31.276 1.897 RESID 361 (P): HA 4.462 4.462 4.558 -0.096 RESID 361 (P): C 177.733 177.733 177.019 0.714 RESID 361 (P): CA 63.068 63.068 61.907 1.161 RESID 361 (P): CB 32.301 32.301 32.860 -0.559 RESID 362 (L): N 121.043 121.043 121.424 -0.381 RESID 362 (L): HA 4.761 4.761 4.445 0.316 RESID 362 (L): C 177.392 177.392 177.823 -0.431 RESID 362 (L): CA 53.621 53.621 54.684 -1.063 RESID 362 (L): CB 43.759 43.759 42.111 1.648 RESID 362 (L): H 7.798 7.798 8.348 -0.550 RESID 363 (S): N 115.324 115.324 116.753 -1.429 RESID 363 (S): HA 4.377 4.377 4.314 0.063 RESID 363 (S): C 174.070 174.070 174.853 -0.783 RESID 363 (S): CA 59.341 59.341 60.035 -0.694 RESID 363 (S): CB 63.871 63.871 63.654 0.217 RESID 363 (S): H 8.899 8.899 8.650 0.249 RESID 364 (S): N 112.898 112.898 116.419 -3.521 RESID 364 (S): HA 4.451 4.451 4.656 -0.205 RESID 364 (S): C 173.066 173.066 173.011 0.055 RESID 364 (S): CA 56.852 56.852 57.795 -0.943 RESID 364 (S): CB 65.197 65.197 65.364 -0.167 RESID 364 (S): H 7.460 7.460 7.838 -0.378 RESID 365 (V): N 123.433 123.433 123.944 -0.511 RESID 365 (V): HA 3.820 3.820 4.458 -0.638 RESID 365 (V): CA 61.613 61.613 59.222 2.391 RESID 365 (V): CB 32.428 32.428 33.297 -0.869 RESID 365 (V): H 8.695 8.695 8.132 0.563 RESID 366 (P): HA 4.457 4.457 4.711 -0.254 RESID 366 (P): C 175.679 175.679 175.973 -0.294 RESID 366 (P): CA 63.224 63.224 62.727 0.497 RESID 366 (P): CB 32.526 32.526 32.475 0.051 RESID 367 (S): N 116.079 116.079 118.404 -2.325 RESID 367 (S): HA 4.456 4.456 4.381 0.075 RESID 367 (S): C 174.796 174.796 175.821 -1.025 RESID 367 (S): CA 58.855 58.855 58.328 0.527 RESID 367 (S): CB 64.091 64.091 63.801 0.290 RESID 367 (S): H 8.648 8.648 8.574 0.074 RESID 368 (E): N 122.642 122.642 121.150 1.492 RESID 368 (E): HA 4.275 4.275 4.211 0.064 RESID 368 (E): CA 57.631 57.631 57.648 -0.017 RESID 368 (E): CB 30.124 30.124 30.065 0.059 RESID 368 (E): H 8.629 8.629 8.606 0.023 RESID 369 (D): N 120.686 120.686 120.166 0.520 RESID 369 (D): HA 4.332 4.332 4.735 -0.403 RESID 369 (D): CA 57.181 57.181 53.971 3.210 RESID 369 (D): CB 41.404 41.404 41.369 0.035 RESID 369 (D): H 8.614 8.614 8.019 0.595 RESID 370 (E): N 115.631 115.631 120.523 -4.892 RESID 370 (E): HA 4.861 4.861 4.463 0.398 RESID 370 (E): C 175.047 175.047 176.010 -0.963 RESID 370 (E): CA 54.687 54.687 55.633 -0.945 RESID 370 (E): CB 32.837 32.837 30.625 2.212 RESID 370 (E): H 7.823 7.823 8.426 -0.603 RESID 371 (W): N 124.056 124.056 123.650 0.406 RESID 371 (W): HA 4.311 4.311 4.711 -0.400 RESID 371 (W): C 171.586 171.586 173.746 -2.160 RESID 371 (W): CA 59.845 59.845 55.923 3.922 RESID 371 (W): CB 31.317 31.317 30.660 0.657 RESID 371 (W): H 9.205 9.205 8.319 0.886 RESID 372 (Y): N 122.933 122.933 121.797 1.136 RESID 372 (Y): HA 5.217 5.217 4.119 1.098 RESID 372 (Y): C 173.821 173.821 175.108 -1.287 RESID 372 (Y): CA 54.963 54.963 55.446 -0.483 RESID 372 (Y): CB 41.593 41.593 39.685 1.907 RESID 372 (Y): H 6.907 6.907 7.899 -0.992 RESID 373 (C): N 127.647 127.647 119.917 7.730 RESID 373 (C): HA 3.530 3.530 3.386 0.144 RESID 373 (C): CA 57.539 57.539 55.472 2.067 RESID 373 (C): CB 30.549 30.549 26.928 3.621 RESID 373 (C): H 9.310 9.310 7.800 1.510 RESID 374 (P): HA 3.987 3.987 4.006 -0.019 RESID 374 (P): C 178.008 178.008 178.606 -0.598 RESID 374 (P): CA 65.504 65.504 65.477 0.027 RESID 374 (P): CB 32.293 32.293 31.677 0.616 RESID 375 (E): N 116.759 116.759 117.821 -1.062 RESID 375 (E): HA 4.237 4.237 4.104 0.133 RESID 375 (E): C 177.054 177.054 178.595 -1.541 RESID 375 (E): CA 58.479 58.479 59.334 -0.855 RESID 375 (E): CB 30.939 30.939 29.499 1.440 RESID 375 (E): H 8.111 8.111 8.842 -0.731 RESID 376 (C): N 122.642 122.642 117.508 5.134 RESID 376 (C): HA 4.055 4.055 4.205 -0.150 RESID 376 (C): CA 62.498 62.498 62.326 0.172 RESID 376 (C): CB 31.379 31.379 26.300 5.079 RESID 376 (C): H 8.075 8.075 7.417 0.658 RESID 377 (R): N 117.680 117.680 119.147 -1.467 RESID 377 (R): HA 3.948 3.948 3.981 -0.033 RESID 377 (R): C 56.425 56.425 178.119 -121.694 RESID 377 (R): CB 30.678 30.678 30.029 0.649 RESID 377 (R): H 7.856 7.856 7.626 0.230 RESID 378 (N): N 119.726 119.726 116.667 3.059 RESID 378 (N): HA 4.695 4.695 4.489 0.206 RESID 378 (N): C 173.554 173.554 175.112 -1.558 RESID 378 (N): CA 53.204 53.204 54.934 -1.730 RESID 378 (N): CB 39.516 39.516 38.569 0.947 RESID 378 (N): H 8.189 8.189 8.145 0.044 N HA C CA CB H RESID 313 (P): ----- -0.081 ----- -0.183 -0.817 ----- RESID 314 (S): 3.505 -0.186 0.426 1.881 0.747 2.042 RESID 315 (C): -0.753 -0.081 1.958 0.401 3.040 0.549 RESID 316 (K): 1.452 -0.258 -1.122 0.523 -0.169 0.314 RESID 317 (H): 1.751 -0.069 -0.886 -0.125 1.703 1.330 RESID 318 (C): -2.256 0.651 0.692 -4.919 5.631 0.208 RESID 319 (K): 1.973 -0.137 -4.138 -1.246 -3.379 -0.326 RESID 320 (D): -1.582 -0.249 -1.844 -1.846 -3.107 1.253 RESID 321 (D): 1.383 -0.310 0.674 0.532 0.131 -0.790 RESID 322 (V): 1.703 0.132 ----- -0.724 -0.490 -0.133 RESID 323 (N): 1.213 0.180 ----- -0.468 0.508 -0.079 RESID 324 (R): 0.168 0.222 0.412 -0.777 1.415 0.439 RESID 325 (L): 1.644 -0.019 1.197 0.206 -0.226 0.167 RESID 326 (C): -3.099 -0.260 -0.939 2.545 4.944 0.532 RESID 327 (R): 0.967 0.500 -2.584 -2.004 -1.220 0.213 RESID 328 (V): 4.936 0.350 0.078 0.521 0.387 1.149 RESID 329 (C): -0.820 0.483 1.336 0.797 6.996 0.682 RESID 330 (A): 7.113 -0.028 -0.577 -0.377 -1.841 -0.389 RESID 331 (C): -0.415 -0.935 1.638 1.945 4.113 -1.427 RESID 332 (H): 4.209 0.629 -1.439 -2.193 -1.179 1.522 RESID 333 (L): 0.710 0.587 0.936 1.183 1.158 0.651 RESID 334 (C): 0.132 0.737 0.460 0.626 4.198 0.181 RESID 335 (G): 2.110 ----- -2.689 1.268 ----- 0.103 RESID 336 (G): 2.262 ----- -0.514 -0.062 ----- 1.859 RESID 337 (R): -1.195 0.423 2.959 -1.615 2.213 1.135 RESID 338 (Q): 0.910 -0.154 2.304 0.837 -3.578 1.550 RESID 339 (D): -2.021 0.173 ----- 0.716 1.538 0.910 RESID 340 (P): ----- 0.127 -0.523 1.082 -1.753 ----- RESID 341 (D): -0.939 0.277 -1.268 -1.370 -0.464 0.401 RESID 342 (K): 1.075 0.018 ----- -1.218 0.992 0.597 RESID 343 (Q): -0.483 1.143 0.291 -0.845 0.461 0.089 RESID 344 (L): -3.845 -0.131 ----- -0.479 0.692 -0.364 RESID 345 (M): -3.408 0.100 0.042 -0.914 -3.863 -0.043 RESID 346 (C): -0.025 -0.055 2.005 1.845 3.344 -0.065 RESID 347 (D): 1.093 0.010 -2.949 1.327 0.228 0.299 RESID 348 (E): 6.069 0.669 -0.930 0.163 0.423 0.831 RESID 349 (C): 3.352 0.043 ----- 1.784 3.480 0.826 RESID 350 (D): -4.243 0.079 ----- -0.455 3.001 -0.932 RESID 351 (M): 0.227 -0.288 -1.330 0.179 -2.011 0.619 RESID 352 (A): -0.044 -0.103 0.817 -0.601 0.967 -0.207 RESID 353 (F): -2.602 0.107 0.318 -0.958 -0.577 0.848 RESID 354 (H): 1.077 0.611 3.799 0.269 1.803 0.343 RESID 355 (I): -3.224 0.208 -0.831 1.470 -0.864 0.351 RESID 356 (Y): -1.804 0.221 1.207 -2.450 -1.479 -1.387 RESID 357 (C): 3.281 0.700 -0.467 3.557 4.685 0.847 RESID 358 (L): -2.356 -0.337 ----- 0.331 1.844 -1.201 RESID 359 (D): -4.758 0.487 ----- -6.314 3.802 -0.337 RESID 360 (P): ----- 0.624 ----- 0.018 1.897 ----- RESID 361 (P): ----- -0.096 0.714 1.161 -0.559 ----- RESID 362 (L): -0.381 0.316 -0.431 -1.063 1.648 -0.550 RESID 363 (S): -1.429 0.063 -0.783 -0.694 0.217 0.249 RESID 364 (S): -3.521 -0.205 0.055 -0.943 -0.167 -0.378 RESID 365 (V): -0.511 -0.638 ----- 2.391 -0.869 0.563 RESID 366 (P): ----- -0.254 -0.294 0.497 0.051 ----- RESID 367 (S): -2.325 0.075 -1.025 0.527 0.290 0.074 RESID 368 (E): 1.492 0.064 ----- -0.017 0.059 0.023 RESID 369 (D): 0.520 -0.403 ----- 3.210 0.035 0.595 RESID 370 (E): -4.892 0.398 -0.963 -0.945 2.212 -0.603 RESID 371 (W): 0.406 -0.400 -2.160 3.922 0.657 0.886 RESID 372 (Y): 1.136 1.098 -1.287 -0.483 1.907 -0.992 RESID 373 (C): 7.730 0.144 ----- 2.067 3.621 1.510 RESID 374 (P): ----- -0.019 -0.598 0.027 0.616 ----- RESID 375 (E): -1.062 0.133 -1.541 -0.855 1.440 -0.731 RESID 376 (C): 5.134 -0.150 ----- 0.172 5.079 0.658 RESID 377 (R): -1.467 -0.033 -121.694 ----- 0.649 0.230 RESID 378 (N): 3.059 0.206 -1.558 -1.730 0.947 0.044 DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 61 Average Difference: -0.292 +/- 2.761 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 70 Average Difference: -0.105 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 17.277 ppm Count: 50 Average Difference: 2.661 +/- 17.245 ppm DATA CS_STAT_INFO CA RMS: 1.671 ppm Count: 66 Average Difference: -0.021 +/- 1.684 ppm DATA CS_STAT_INFO CB RMS: 2.396 ppm Count: 64 Average Difference: -0.893 +/- 2.241 ppm DATA CS_STAT_INFO HN RMS: 0.805 ppm Count: 61 Average Difference: -0.265 +/- 0.766 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.352 110.352 110.522 -0.170 RESID 312 (G): CA 44.546 44.546 45.721 -1.175 RESID 312 (G): H 7.809 7.809 8.550 -0.741 RESID 313 (P): HA 4.433 4.433 4.537 -0.104 RESID 313 (P): CA 62.527 62.527 62.725 -0.198 RESID 313 (P): CB 31.680 31.680 32.223 -0.543 RESID 314 (S): N 120.711 120.711 116.476 4.235 RESID 314 (S): HA 4.331 4.331 4.212 0.119 RESID 314 (S): C 174.789 174.789 174.937 -0.148 RESID 314 (S): CA 60.627 60.627 59.659 0.968 RESID 314 (S): CB 63.925 63.925 63.482 0.443 RESID 314 (S): H 10.435 10.435 8.515 1.920 RESID 315 (C): N 125.240 125.240 120.566 4.674 RESID 315 (C): HA 4.698 4.698 4.750 -0.052 RESID 315 (C): C 176.852 176.852 174.065 2.787 RESID 315 (C): CA 58.281 58.281 58.518 -0.237 RESID 315 (C): CB 32.487 32.487 27.369 5.118 RESID 315 (C): H 9.159 9.159 8.085 1.074 RESID 316 (K): N 127.250 127.250 125.331 1.919 RESID 316 (K): HA 4.005 4.005 4.409 -0.404 RESID 316 (K): C 176.341 176.341 177.174 -0.833 RESID 316 (K): CA 58.026 58.026 56.536 1.490 RESID 316 (K): CB 32.116 32.116 32.519 -0.403 RESID 316 (K): H 8.951 8.951 8.387 0.564 RESID 317 (H): N 121.622 121.622 116.580 5.042 RESID 317 (H): HA 4.367 4.367 4.571 -0.204 RESID 317 (H): C 176.348 176.348 176.274 0.074 RESID 317 (H): CA 59.351 59.351 58.035 1.316 RESID 317 (H): CB 31.034 31.034 29.983 1.051 RESID 317 (H): H 8.882 8.882 7.921 0.961 RESID 318 (C): N 115.222 115.222 114.459 0.763 RESID 318 (C): HA 4.839 4.839 4.927 -0.088 RESID 318 (C): C 176.909 176.909 175.460 1.449 RESID 318 (C): CA 58.040 58.040 57.117 0.923 RESID 318 (C): CB 31.925 31.925 28.678 3.247 RESID 318 (C): H 8.081 8.081 8.155 -0.074 RESID 319 (K): N 119.827 119.827 122.598 -2.771 RESID 319 (K): HA 3.886 3.886 3.967 -0.081 RESID 319 (K): C 174.670 174.670 177.594 -2.924 RESID 319 (K): CA 57.728 57.728 59.847 -2.119 RESID 319 (K): CB 28.902 28.902 32.274 -3.372 RESID 319 (K): H 7.895 7.895 8.151 -0.256 RESID 320 (D): N 117.610 117.610 116.315 1.295 RESID 320 (D): HA 4.206 4.206 4.451 -0.245 RESID 320 (D): C 174.861 174.861 176.715 -1.854 RESID 320 (D): CA 54.551 54.551 56.158 -1.607 RESID 320 (D): CB 38.354 38.354 40.767 -2.413 RESID 320 (D): H 8.873 8.873 8.709 0.164 RESID 321 (D): N 118.813 118.813 118.156 0.657 RESID 321 (D): HA 4.595 4.595 4.736 -0.141 RESID 321 (D): C 176.386 176.386 176.784 -0.398 RESID 321 (D): CA 53.781 53.781 52.532 1.249 RESID 321 (D): CB 40.782 40.782 39.836 0.946 RESID 321 (D): H 7.212 7.212 7.759 -0.547 RESID 322 (V): N 122.228 122.228 117.108 5.120 RESID 322 (V): HA 3.866 3.866 3.940 -0.074 RESID 322 (V): CA 63.885 63.885 63.890 -0.005 RESID 322 (V): CB 31.385 31.385 31.759 -0.374 RESID 322 (V): H 8.060 8.060 7.915 0.145 RESID 323 (N): N 117.787 117.787 116.694 1.093 RESID 323 (N): HA 4.710 4.710 4.502 0.208 RESID 323 (N): CA 54.065 54.065 54.806 -0.742 RESID 323 (N): CB 38.876 38.876 38.266 0.610 RESID 323 (N): H 8.486 8.486 8.335 0.151 RESID 324 (R): N 120.106 120.106 120.321 -0.215 RESID 324 (R): HA 4.632 4.632 4.308 0.324 RESID 324 (R): C 175.881 175.881 174.936 0.945 RESID 324 (R): CA 54.488 54.488 55.620 -1.131 RESID 324 (R): CB 32.709 32.709 31.331 1.378 RESID 324 (R): H 7.955 7.955 7.511 0.444 RESID 325 (L): N 123.983 123.983 120.781 3.202 RESID 325 (L): HA 4.422 4.422 4.413 0.009 RESID 325 (L): C 177.647 177.647 177.070 0.577 RESID 325 (L): CA 54.910 54.910 54.678 0.232 RESID 325 (L): CB 42.720 42.720 42.461 0.260 RESID 325 (L): H 8.423 8.423 8.113 0.310 RESID 326 (C): N 123.693 123.693 123.218 0.475 RESID 326 (C): HA 4.474 4.474 4.730 -0.256 RESID 326 (C): C 174.472 174.472 175.936 -1.464 RESID 326 (C): CA 60.503 60.503 57.227 3.276 RESID 326 (C): CB 32.551 32.551 30.554 1.997 RESID 326 (C): H 9.277 9.277 8.531 0.746 RESID 327 (R): N 126.881 126.881 124.606 2.275 RESID 327 (R): HA 4.579 4.579 4.028 0.551 RESID 327 (R): C 175.128 175.128 177.767 -2.639 RESID 327 (R): CA 56.522 56.522 59.083 -2.561 RESID 327 (R): CB 29.116 29.116 30.047 -0.931 RESID 327 (R): H 8.880 8.880 8.713 0.167 RESID 328 (V): N 123.112 123.112 117.373 5.739 RESID 328 (V): HA 4.139 4.139 3.699 0.440 RESID 328 (V): C 176.618 176.618 176.093 0.525 RESID 328 (V): CA 65.790 65.790 64.613 1.177 RESID 328 (V): CB 32.296 32.296 31.793 0.503 RESID 328 (V): H 9.058 9.058 7.715 1.343 RESID 329 (C): N 117.822 117.822 114.188 3.634 RESID 329 (C): HA 4.975 4.975 4.681 0.294 RESID 329 (C): C 174.466 174.466 173.303 1.163 RESID 329 (C): CA 58.446 58.446 56.112 2.334 RESID 329 (C): CB 31.850 31.850 25.658 6.192 RESID 329 (C): H 8.372 8.372 7.602 0.770 RESID 330 (A): N 130.671 130.671 124.091 6.580 RESID 330 (A): HA 4.575 4.575 4.437 0.138 RESID 330 (A): C 175.000 175.000 175.504 -0.504 RESID 330 (A): CA 50.393 50.393 51.104 -0.711 RESID 330 (A): CB 19.244 19.244 20.872 -1.628 RESID 330 (A): H 7.030 7.030 7.510 -0.480 RESID 331 (C): N 118.585 118.585 120.262 -1.677 RESID 331 (C): HA 3.587 3.587 4.357 -0.770 RESID 331 (C): C 177.953 177.953 176.683 1.270 RESID 331 (C): CA 60.241 60.241 60.659 -0.418 RESID 331 (C): CB 30.524 30.524 26.467 4.057 RESID 331 (C): H 7.081 7.081 8.347 -1.266 RESID 332 (H): N 127.546 127.546 126.956 0.590 RESID 332 (H): HA 4.752 4.752 4.225 0.527 RESID 332 (H): C 174.236 174.236 175.345 -1.109 RESID 332 (H): CA 56.287 56.287 59.021 -2.734 RESID 332 (H): CB 28.769 28.769 30.121 -1.352 RESID 332 (H): H 9.757 9.757 9.127 0.630 RESID 333 (L): N 118.061 118.061 116.791 1.270 RESID 333 (L): HA 4.580 4.580 4.179 0.401 RESID 333 (L): C 177.564 177.564 178.261 -0.697 RESID 333 (L): CA 56.046 56.046 56.054 -0.008 RESID 333 (L): CB 42.986 42.986 42.414 0.572 RESID 333 (L): H 8.773 8.773 8.031 0.742 RESID 334 (C): N 118.393 118.393 115.763 2.630 RESID 334 (C): HA 5.084 5.084 4.433 0.651 RESID 334 (C): C 176.736 176.736 176.354 0.382 RESID 334 (C): CA 58.973 58.973 59.865 -0.892 RESID 334 (C): CB 32.481 32.481 27.363 5.118 RESID 334 (C): H 8.310 8.310 8.091 0.219 RESID 335 (G): N 115.992 115.992 109.459 6.533 RESID 335 (G): C 172.059 172.059 174.410 -2.351 RESID 335 (G): CA 45.652 45.652 45.032 0.620 RESID 335 (G): H 8.596 8.596 8.367 0.229 RESID 336 (G): N 111.360 111.360 106.895 4.465 RESID 336 (G): C 174.101 174.101 172.479 1.622 RESID 336 (G): CA 44.987 44.987 43.900 1.087 RESID 336 (G): H 9.594 9.594 8.002 1.592 RESID 337 (R): N 118.859 118.859 119.031 -0.172 RESID 337 (R): HA 4.413 4.413 4.627 -0.214 RESID 337 (R): C 177.635 177.635 174.785 2.850 RESID 337 (R): CA 55.364 55.364 55.982 -0.618 RESID 337 (R): CB 31.337 31.337 31.311 0.026 RESID 337 (R): H 8.827 8.827 8.429 0.398 RESID 338 (Q): N 120.950 120.950 122.639 -1.689 RESID 338 (Q): HA 4.376 4.376 4.497 -0.121 RESID 338 (Q): C 176.420 176.420 175.214 1.206 RESID 338 (Q): CA 55.694 55.694 55.101 0.593 RESID 338 (Q): CB 28.096 28.096 30.855 -2.760 RESID 338 (Q): H 9.568 9.568 8.487 1.081 RESID 339 (D): N 117.880 117.880 123.789 -5.909 RESID 339 (D): HA 4.625 4.625 4.395 0.230 RESID 339 (D): CA 55.283 55.283 54.571 0.712 RESID 339 (D): CB 41.092 41.092 40.047 1.045 RESID 339 (D): H 9.681 9.681 8.911 0.770 RESID 340 (P): HA 4.140 4.140 3.898 0.242 RESID 340 (P): C 177.463 177.463 177.654 -0.191 RESID 340 (P): CA 65.883 65.883 64.626 1.257 RESID 340 (P): CB 30.045 30.045 31.662 -1.617 RESID 341 (D): N 115.117 115.117 116.218 -1.101 RESID 341 (D): HA 4.642 4.642 4.375 0.267 RESID 341 (D): C 175.663 175.663 176.930 -1.267 RESID 341 (D): CA 54.735 54.735 55.636 -0.901 RESID 341 (D): CB 39.135 39.135 39.720 -0.585 RESID 341 (D): H 9.176 9.176 8.582 0.594 RESID 342 (K): N 117.582 117.582 116.791 0.791 RESID 342 (K): HA 4.351 4.351 4.356 -0.005 RESID 342 (K): CA 54.496 54.496 55.577 -1.081 RESID 342 (K): CB 33.968 33.968 32.840 1.128 RESID 342 (K): H 8.056 8.056 7.527 0.529 RESID 343 (Q): N 119.535 119.535 120.213 -0.678 RESID 343 (Q): HA 4.510 4.510 3.738 0.772 RESID 343 (Q): C 175.176 175.176 174.929 0.247 RESID 343 (Q): CA 54.652 54.652 55.099 -0.447 RESID 343 (Q): CB 29.270 29.270 28.709 0.561 RESID 343 (Q): H 7.174 7.174 7.187 -0.013 RESID 344 (L): N 124.836 124.836 127.297 -2.461 RESID 344 (L): HA 4.307 4.307 4.613 -0.306 RESID 344 (L): CA 53.564 53.564 53.957 -0.393 RESID 344 (L): CB 44.381 44.381 43.528 0.853 RESID 344 (L): H 8.215 8.215 8.567 -0.352 RESID 345 (M): N 119.349 119.349 119.838 -0.489 RESID 345 (M): HA 5.433 5.433 5.331 0.102 RESID 345 (M): C 175.462 175.462 175.626 -0.164 RESID 345 (M): CA 52.877 52.877 53.889 -1.012 RESID 345 (M): CB 32.312 32.312 35.936 -3.624 RESID 345 (M): H 8.086 8.086 8.233 -0.147 RESID 346 (C): N 124.792 124.792 124.690 0.102 RESID 346 (C): HA 4.751 4.751 4.812 -0.061 RESID 346 (C): C 177.998 177.998 175.888 2.110 RESID 346 (C): CA 60.088 60.088 58.152 1.936 RESID 346 (C): CB 32.345 32.345 29.531 2.814 RESID 346 (C): H 9.088 9.088 8.814 0.274 RESID 347 (D): N 129.440 129.440 126.935 2.505 RESID 347 (D): HA 4.624 4.624 4.646 -0.022 RESID 347 (D): C 174.755 174.755 177.432 -2.677 RESID 347 (D): CA 57.932 57.932 56.594 1.338 RESID 347 (D): CB 41.115 41.115 40.953 0.162 RESID 347 (D): H 9.154 9.154 8.832 0.322 RESID 348 (E): N 124.253 124.253 118.319 5.934 RESID 348 (E): HA 4.895 4.895 4.209 0.686 RESID 348 (E): C 176.439 176.439 177.644 -1.205 RESID 348 (E): CA 58.673 58.673 58.598 0.075 RESID 348 (E): CB 30.510 30.510 30.106 0.404 RESID 348 (E): H 9.615 9.615 8.575 1.040 RESID 349 (C): N 119.153 119.153 115.678 3.475 RESID 349 (C): HA 4.778 4.778 4.697 0.081 RESID 349 (C): CA 60.216 60.216 58.831 1.385 RESID 349 (C): CB 32.008 32.008 28.585 3.423 RESID 349 (C): H 8.522 8.522 7.809 0.713 RESID 350 (D): N 115.218 115.218 119.566 -4.348 RESID 350 (D): HA 4.492 4.492 4.397 0.095 RESID 350 (D): CA 55.086 55.086 55.551 -0.465 RESID 350 (D): CB 41.386 41.386 38.398 2.988 RESID 350 (D): H 7.813 7.813 8.758 -0.945 RESID 351 (M): N 117.029 117.029 116.230 0.799 RESID 351 (M): HA 4.520 4.520 4.702 -0.182 RESID 351 (M): C 173.497 173.497 174.587 -1.090 RESID 351 (M): CA 54.706 54.706 54.430 0.276 RESID 351 (M): CB 34.605 34.605 36.990 -2.385 RESID 351 (M): H 8.162 8.162 7.504 0.658 RESID 352 (A): N 123.068 123.068 122.935 0.133 RESID 352 (A): HA 5.528 5.528 5.431 0.097 RESID 352 (A): C 177.545 177.545 176.337 1.208 RESID 352 (A): CA 49.943 49.943 50.971 -1.028 RESID 352 (A): CB 22.111 22.111 20.590 1.521 RESID 352 (A): H 8.499 8.499 8.536 -0.037 RESID 353 (F): N 116.057 116.057 118.252 -2.195 RESID 353 (F): HA 5.106 5.106 4.949 0.157 RESID 353 (F): C 176.868 176.868 176.628 0.240 RESID 353 (F): CA 56.416 56.416 57.205 -0.789 RESID 353 (F): CB 43.111 43.111 43.584 -0.473 RESID 353 (F): H 9.164 9.164 8.137 1.027 RESID 354 (H): N 124.053 124.053 121.281 2.772 RESID 354 (H): HA 4.650 4.650 4.210 0.440 RESID 354 (H): C 180.505 180.505 176.957 3.548 RESID 354 (H): CA 58.931 58.931 58.131 0.800 RESID 354 (H): CB 31.235 31.235 29.113 2.122 RESID 354 (H): H 9.388 9.388 9.167 0.221 RESID 355 (I): N 115.081 115.081 118.183 -3.102 RESID 355 (I): HA 3.928 3.928 3.621 0.307 RESID 355 (I): C 175.451 175.451 176.193 -0.742 RESID 355 (I): CA 65.726 65.726 64.229 1.497 RESID 355 (I): CB 36.292 36.292 36.928 -0.636 RESID 355 (I): H 8.568 8.568 8.115 0.453 RESID 356 (Y): N 110.787 110.787 113.360 -2.573 RESID 356 (Y): HA 4.801 4.801 4.563 0.238 RESID 356 (Y): C 177.073 177.073 175.848 1.225 RESID 356 (Y): CA 55.362 55.362 57.690 -2.328 RESID 356 (Y): CB 36.767 36.767 38.551 -1.784 RESID 356 (Y): H 6.117 6.117 7.482 -1.365 RESID 357 (C): N 121.584 121.584 118.160 3.424 RESID 357 (C): HA 4.537 4.537 3.823 0.714 RESID 357 (C): C 174.868 174.868 175.297 -0.429 RESID 357 (C): CA 62.349 62.349 59.197 3.152 RESID 357 (C): CB 31.087 31.087 26.553 4.534 RESID 357 (C): H 7.603 7.603 7.116 0.487 RESID 358 (L): N 119.134 119.134 121.506 -2.372 RESID 358 (L): HA 4.040 4.040 4.285 -0.245 RESID 358 (L): CA 55.465 55.465 55.238 0.227 RESID 358 (L): CB 44.020 44.020 42.228 1.792 RESID 358 (L): H 6.387 6.387 7.549 -1.162 RESID 359 (D): N 117.020 117.020 121.667 -4.647 RESID 359 (D): HA 4.985 4.985 4.471 0.514 RESID 359 (D): CA 50.354 50.354 56.545 -6.191 RESID 359 (D): CB 43.465 43.465 40.013 3.452 RESID 359 (D): H 8.167 8.167 8.488 -0.321 RESID 360 (P): HA 5.202 5.202 4.522 0.680 RESID 360 (P): CA 62.131 62.131 62.143 -0.012 RESID 360 (P): CB 33.173 33.173 31.337 1.837 RESID 361 (P): HA 4.462 4.462 4.523 -0.061 RESID 361 (P): C 177.733 177.733 176.939 0.794 RESID 361 (P): CA 63.068 63.068 62.153 0.915 RESID 361 (P): CB 32.301 32.301 32.747 -0.446 RESID 362 (L): N 121.043 121.043 121.073 -0.030 RESID 362 (L): HA 4.761 4.761 4.456 0.305 RESID 362 (L): C 177.392 177.392 178.273 -0.881 RESID 362 (L): CA 53.621 53.621 54.860 -1.239 RESID 362 (L): CB 43.759 43.759 42.177 1.582 RESID 362 (L): H 7.798 7.798 8.259 -0.461 RESID 363 (S): N 115.324 115.324 115.644 -0.320 RESID 363 (S): HA 4.377 4.377 4.280 0.097 RESID 363 (S): C 174.070 174.070 174.715 -0.645 RESID 363 (S): CA 59.341 59.341 60.020 -0.679 RESID 363 (S): CB 63.871 63.871 63.615 0.255 RESID 363 (S): H 8.899 8.899 8.606 0.293 RESID 364 (S): N 112.898 112.898 114.316 -1.418 RESID 364 (S): HA 4.451 4.451 4.552 -0.101 RESID 364 (S): C 173.066 173.066 173.152 -0.086 RESID 364 (S): CA 56.852 56.852 57.953 -1.101 RESID 364 (S): CB 65.197 65.197 63.956 1.240 RESID 364 (S): H 7.460 7.460 7.720 -0.260 RESID 365 (V): N 123.433 123.433 126.203 -2.770 RESID 365 (V): HA 3.820 3.820 4.419 -0.599 RESID 365 (V): CA 61.613 61.613 59.192 2.421 RESID 365 (V): CB 32.428 32.428 32.938 -0.510 RESID 365 (V): H 8.695 8.695 8.221 0.474 RESID 366 (P): HA 4.457 4.457 4.608 -0.151 RESID 366 (P): C 175.679 175.679 176.287 -0.608 RESID 366 (P): CA 63.224 63.224 62.687 0.537 RESID 366 (P): CB 32.526 32.526 32.718 -0.192 RESID 367 (S): N 116.079 116.079 118.347 -2.268 RESID 367 (S): HA 4.456 4.456 4.461 -0.005 RESID 367 (S): C 174.796 174.796 176.021 -1.225 RESID 367 (S): CA 58.855 58.855 59.457 -0.602 RESID 367 (S): CB 64.091 64.091 64.071 0.020 RESID 367 (S): H 8.648 8.648 8.669 -0.021 RESID 368 (E): N 122.642 122.642 121.070 1.572 RESID 368 (E): HA 4.275 4.275 4.263 0.012 RESID 368 (E): CA 57.631 57.631 57.372 0.259 RESID 368 (E): CB 30.124 30.124 30.117 0.007 RESID 368 (E): H 8.629 8.629 8.528 0.101 RESID 369 (D): N 120.686 120.686 120.036 0.650 RESID 369 (D): HA 4.332 4.332 4.668 -0.336 RESID 369 (D): CA 57.181 57.181 53.967 3.214 RESID 369 (D): CB 41.404 41.404 41.273 0.131 RESID 369 (D): H 8.614 8.614 8.140 0.474 RESID 370 (E): N 115.631 115.631 120.062 -4.431 RESID 370 (E): HA 4.861 4.861 4.495 0.366 RESID 370 (E): C 175.047 175.047 175.880 -0.833 RESID 370 (E): CA 54.687 54.687 55.243 -0.556 RESID 370 (E): CB 32.837 32.837 30.953 1.885 RESID 370 (E): H 7.823 7.823 8.485 -0.662 RESID 371 (W): N 124.056 124.056 124.423 -0.367 RESID 371 (W): HA 4.311 4.311 4.750 -0.439 RESID 371 (W): C 171.586 171.586 173.725 -2.139 RESID 371 (W): CA 59.845 59.845 56.428 3.417 RESID 371 (W): CB 31.317 31.317 30.450 0.867 RESID 371 (W): H 9.205 9.205 8.348 0.857 RESID 372 (Y): N 122.933 122.933 122.236 0.697 RESID 372 (Y): HA 5.217 5.217 4.022 1.195 RESID 372 (Y): C 173.821 173.821 174.636 -0.815 RESID 372 (Y): CA 54.963 54.963 55.744 -0.781 RESID 372 (Y): CB 41.593 41.593 41.016 0.577 RESID 372 (Y): H 6.907 6.907 7.871 -0.964 RESID 373 (C): N 127.647 127.647 121.655 5.992 RESID 373 (C): HA 3.530 3.530 3.718 -0.188 RESID 373 (C): CA 57.539 57.539 57.016 0.523 RESID 373 (C): CB 30.549 30.549 26.560 3.989 RESID 373 (C): H 9.310 9.310 8.557 0.753 RESID 374 (P): HA 3.987 3.987 4.069 -0.082 RESID 374 (P): C 178.008 178.008 178.372 -0.364 RESID 374 (P): CA 65.504 65.504 65.593 -0.089 RESID 374 (P): CB 32.293 32.293 31.807 0.486 RESID 375 (E): N 116.759 116.759 118.605 -1.846 RESID 375 (E): HA 4.237 4.237 4.241 -0.004 RESID 375 (E): C 177.054 177.054 179.279 -2.225 RESID 375 (E): CA 58.479 58.479 58.487 -0.008 RESID 375 (E): CB 30.939 30.939 28.636 2.303 RESID 375 (E): H 8.111 8.111 8.861 -0.750 RESID 376 (C): N 122.642 122.642 118.640 4.002 RESID 376 (C): HA 4.055 4.055 4.271 -0.216 RESID 376 (C): CA 62.498 62.498 61.593 0.905 RESID 376 (C): CB 31.379 31.379 26.148 5.231 RESID 376 (C): H 8.075 8.075 8.423 -0.348 RESID 377 (R): N 117.680 117.680 120.197 -2.517 RESID 377 (R): HA 3.948 3.948 4.067 -0.119 RESID 377 (R): C 56.425 56.425 177.366 -120.941 RESID 377 (R): CB 30.678 30.678 29.641 1.037 RESID 377 (R): H 7.856 7.856 7.893 -0.037 RESID 378 (N): N 119.726 119.726 115.637 4.089 RESID 378 (N): HA 4.695 4.695 4.678 0.017 RESID 378 (N): C 173.554 173.554 175.446 -1.892 RESID 378 (N): CA 53.204 53.204 52.350 0.854 RESID 378 (N): CB 39.516 39.516 38.005 1.510 RESID 378 (N): H 8.189 8.189 7.731 0.458 N HA C CA CB H RESID 313 (P): ----- -0.104 ----- -0.198 -0.543 ----- RESID 314 (S): 4.235 0.119 -0.148 0.968 0.443 1.920 RESID 315 (C): 4.674 -0.052 2.787 -0.237 5.118 1.074 RESID 316 (K): 1.919 -0.404 -0.833 1.490 -0.403 0.564 RESID 317 (H): 5.042 -0.204 0.074 1.316 1.051 0.961 RESID 318 (C): 0.763 -0.088 1.449 0.923 3.247 -0.074 RESID 319 (K): -2.771 -0.081 -2.924 -2.119 -3.372 -0.256 RESID 320 (D): 1.295 -0.245 -1.854 -1.607 -2.413 0.164 RESID 321 (D): 0.657 -0.141 -0.398 1.249 0.946 -0.547 RESID 322 (V): 5.120 -0.074 ----- -0.005 -0.374 0.145 RESID 323 (N): 1.093 0.208 ----- -0.742 0.610 0.151 RESID 324 (R): -0.215 0.324 0.945 -1.131 1.378 0.444 RESID 325 (L): 3.202 0.009 0.577 0.232 0.260 0.310 RESID 326 (C): 0.475 -0.256 -1.464 3.276 1.997 0.746 RESID 327 (R): 2.275 0.551 -2.639 -2.561 -0.931 0.167 RESID 328 (V): 5.739 0.440 0.525 1.177 0.503 1.343 RESID 329 (C): 3.634 0.294 1.163 2.334 6.192 0.770 RESID 330 (A): 6.580 0.138 -0.504 -0.711 -1.628 -0.480 RESID 331 (C): -1.677 -0.770 1.270 -0.418 4.057 -1.266 RESID 332 (H): 0.590 0.527 -1.109 -2.734 -1.352 0.630 RESID 333 (L): 1.270 0.401 -0.697 -0.008 0.572 0.742 RESID 334 (C): 2.630 0.651 0.382 -0.892 5.118 0.219 RESID 335 (G): 6.533 ----- -2.351 0.620 ----- 0.229 RESID 336 (G): 4.465 ----- 1.622 1.087 ----- 1.592 RESID 337 (R): -0.172 -0.214 2.850 -0.618 0.026 0.398 RESID 338 (Q): -1.689 -0.121 1.206 0.593 -2.760 1.081 RESID 339 (D): -5.909 0.230 ----- 0.712 1.045 0.770 RESID 340 (P): ----- 0.242 -0.191 1.257 -1.617 ----- RESID 341 (D): -1.101 0.267 -1.267 -0.901 -0.585 0.594 RESID 342 (K): 0.791 -0.005 ----- -1.081 1.128 0.529 RESID 343 (Q): -0.678 0.772 0.247 -0.447 0.561 -0.013 RESID 344 (L): -2.461 -0.306 ----- -0.393 0.853 -0.352 RESID 345 (M): -0.489 0.102 -0.164 -1.012 -3.624 -0.147 RESID 346 (C): 0.102 -0.061 2.110 1.936 2.814 0.274 RESID 347 (D): 2.505 -0.022 -2.677 1.338 0.162 0.322 RESID 348 (E): 5.934 0.686 -1.205 0.075 0.404 1.040 RESID 349 (C): 3.475 0.081 ----- 1.385 3.423 0.713 RESID 350 (D): -4.348 0.095 ----- -0.465 2.988 -0.945 RESID 351 (M): 0.799 -0.182 -1.090 0.276 -2.385 0.658 RESID 352 (A): 0.133 0.097 1.208 -1.028 1.521 -0.037 RESID 353 (F): -2.195 0.157 0.240 -0.789 -0.473 1.027 RESID 354 (H): 2.772 0.440 3.548 0.800 2.122 0.221 RESID 355 (I): -3.102 0.307 -0.742 1.497 -0.636 0.453 RESID 356 (Y): -2.573 0.238 1.225 -2.328 -1.784 -1.365 RESID 357 (C): 3.424 0.714 -0.429 3.152 4.534 0.487 RESID 358 (L): -2.372 -0.245 ----- 0.227 1.792 -1.162 RESID 359 (D): -4.647 0.514 ----- -6.191 3.452 -0.321 RESID 360 (P): ----- 0.680 ----- -0.012 1.837 ----- RESID 361 (P): ----- -0.061 0.794 0.915 -0.446 ----- RESID 362 (L): -0.030 0.305 -0.881 -1.239 1.582 -0.461 RESID 363 (S): -0.320 0.097 -0.645 -0.679 0.255 0.293 RESID 364 (S): -1.418 -0.101 -0.086 -1.101 1.240 -0.260 RESID 365 (V): -2.770 -0.599 ----- 2.421 -0.510 0.474 RESID 366 (P): ----- -0.151 -0.608 0.537 -0.192 ----- RESID 367 (S): -2.268 -0.005 -1.225 -0.602 0.020 -0.021 RESID 368 (E): 1.572 0.012 ----- 0.259 0.007 0.101 RESID 369 (D): 0.650 -0.336 ----- 3.214 0.131 0.474 RESID 370 (E): -4.431 0.366 -0.833 -0.556 1.885 -0.662 RESID 371 (W): -0.367 -0.439 -2.139 3.417 0.867 0.857 RESID 372 (Y): 0.697 1.195 -0.815 -0.781 0.577 -0.964 RESID 373 (C): 5.992 -0.188 ----- 0.523 3.989 0.753 RESID 374 (P): ----- -0.082 -0.364 -0.089 0.486 ----- RESID 375 (E): -1.846 -0.004 -2.225 -0.008 2.303 -0.750 RESID 376 (C): 4.002 -0.216 ----- 0.905 5.231 -0.348 RESID 377 (R): -2.517 -0.119 -120.941 ----- 1.037 -0.037 RESID 378 (N): 4.089 0.017 -1.892 0.854 1.510 0.458 DATA CS_STAT_INFO N RMS: 3.110 ppm Count: 61 Average Difference: -0.764 +/- 3.039 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 70 Average Difference: -0.081 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 17.166 ppm Count: 50 Average Difference: 2.622 +/- 17.137 ppm DATA CS_STAT_INFO CA RMS: 1.557 ppm Count: 66 Average Difference: -0.093 +/- 1.566 ppm DATA CS_STAT_INFO CB RMS: 2.245 ppm Count: 64 Average Difference: -0.863 +/- 2.089 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 61 Average Difference: -0.212 +/- 0.684 ppm