For BMRB entry 17808: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 111.710 -1.425 RESID 312 (G): CA 44.523 44.523 44.098 0.425 RESID 312 (G): H 7.817 7.817 8.208 -0.391 RESID 313 (P): HA 4.415 4.415 4.380 0.035 RESID 313 (P): C 176.854 176.854 177.037 -0.183 RESID 313 (P): CA 62.562 62.562 63.233 -0.671 RESID 313 (P): CB 31.580 31.580 31.994 -0.414 RESID 314 (S): N 120.611 120.611 116.438 4.173 RESID 314 (S): HA 4.298 4.298 4.339 -0.041 RESID 314 (S): C 174.802 174.802 174.382 0.420 RESID 314 (S): CA 60.521 60.521 59.660 0.861 RESID 314 (S): CB 63.330 63.330 63.893 -0.563 RESID 314 (S): H 10.420 10.420 7.983 2.437 RESID 315 (C): N 125.169 125.169 123.131 2.038 RESID 315 (C): HA 4.701 4.701 4.576 0.125 RESID 315 (C): C 176.863 176.863 176.521 0.342 RESID 315 (C): CA 58.063 58.063 58.885 -0.822 RESID 315 (C): CB 32.418 32.418 26.753 5.665 RESID 315 (C): H 9.167 9.167 9.013 0.154 RESID 316 (K): N 127.185 127.185 126.301 0.884 RESID 316 (K): HA 3.986 3.986 4.168 -0.182 RESID 316 (K): C 176.325 176.325 175.932 0.393 RESID 316 (K): CA 57.907 57.907 58.432 -0.525 RESID 316 (K): CB 31.933 31.933 32.432 -0.499 RESID 316 (K): H 8.968 8.968 8.998 -0.030 RESID 317 (H): N 121.605 121.605 115.202 6.403 RESID 317 (H): HA 4.360 4.360 4.682 -0.322 RESID 317 (H): C 176.401 176.401 173.742 2.659 RESID 317 (H): CA 59.410 59.410 55.351 4.059 RESID 317 (H): CB 31.017 31.017 30.557 0.460 RESID 317 (H): H 8.874 8.874 7.863 1.011 RESID 318 (C): N 115.147 115.147 119.148 -4.001 RESID 318 (C): HA 4.843 4.843 4.765 0.078 RESID 318 (C): C 176.920 176.920 173.485 3.435 RESID 318 (C): CA 57.926 57.926 57.932 -0.006 RESID 318 (C): CB 31.925 31.925 29.495 2.430 RESID 318 (C): H 8.086 8.086 7.598 0.488 RESID 319 (K): N 119.689 119.689 123.984 -4.295 RESID 319 (K): HA 3.883 3.883 4.318 -0.435 RESID 319 (K): C 174.683 174.683 175.963 -1.280 RESID 319 (K): CA 57.642 57.642 55.843 1.799 RESID 319 (K): CB 28.435 28.435 32.473 -4.038 RESID 319 (K): H 7.912 7.912 8.474 -0.562 RESID 320 (D): N 117.512 117.512 118.305 -0.793 RESID 320 (D): HA 4.201 4.201 4.374 -0.173 RESID 320 (D): C 174.868 174.868 174.946 -0.078 RESID 320 (D): CA 54.471 54.471 54.987 -0.516 RESID 320 (D): CB 38.265 38.265 39.675 -1.410 RESID 320 (D): H 8.883 8.883 7.809 1.074 RESID 321 (D): N 118.725 118.725 118.386 0.339 RESID 321 (D): HA 4.563 4.563 4.519 0.044 RESID 321 (D): C 177.139 177.139 176.839 0.300 RESID 321 (D): CA 53.378 53.378 53.763 -0.385 RESID 321 (D): CB 40.659 40.659 41.532 -0.873 RESID 321 (D): H 7.241 7.241 8.106 -0.865 RESID 322 (V): N 122.060 122.060 122.750 -0.690 RESID 322 (V): HA 3.882 3.882 3.841 0.041 RESID 322 (V): C 176.673 176.673 176.680 -0.007 RESID 322 (V): CA 63.887 63.887 64.852 -0.965 RESID 322 (V): CB 31.268 31.268 31.923 -0.655 RESID 322 (V): H 8.059 8.059 8.328 -0.269 RESID 323 (N): N 117.724 117.724 116.777 0.947 RESID 323 (N): HA 4.708 4.708 4.647 0.061 RESID 323 (N): C 174.691 174.691 175.507 -0.816 RESID 323 (N): CA 53.828 53.828 54.370 -0.542 RESID 323 (N): CB 39.210 39.210 38.783 0.427 RESID 323 (N): H 8.507 8.507 8.302 0.205 RESID 324 (R): N 119.992 119.992 118.648 1.344 RESID 324 (R): HA 4.628 4.628 4.488 0.140 RESID 324 (R): C 175.853 175.853 174.580 1.273 RESID 324 (R): CA 54.539 54.539 55.152 -0.613 RESID 324 (R): CB 32.345 32.345 32.147 0.198 RESID 324 (R): H 7.961 7.961 7.555 0.406 RESID 325 (L): N 123.936 123.936 122.924 1.012 RESID 325 (L): HA 4.429 4.429 4.550 -0.121 RESID 325 (L): C 177.619 177.619 176.519 1.100 RESID 325 (L): CA 54.733 54.733 54.220 0.513 RESID 325 (L): CB 42.503 42.503 43.843 -1.340 RESID 325 (L): H 8.450 8.450 8.271 0.179 RESID 326 (C): N 123.654 123.654 124.847 -1.193 RESID 326 (C): HA 4.452 4.452 4.730 -0.278 RESID 326 (C): C 174.465 174.465 175.669 -1.204 RESID 326 (C): CA 60.451 60.451 58.003 2.448 RESID 326 (C): CB 32.704 32.704 29.410 3.294 RESID 326 (C): H 9.287 9.287 8.719 0.569 RESID 327 (R): N 126.783 126.783 125.639 1.144 RESID 327 (R): HA 4.590 4.590 4.260 0.330 RESID 327 (R): C 175.080 175.080 176.862 -1.782 RESID 327 (R): CA 56.306 56.306 58.672 -2.366 RESID 327 (R): CB 29.088 29.088 30.337 -1.249 RESID 327 (R): H 8.884 8.884 8.737 0.147 RESID 328 (V): N 122.803 122.803 115.988 6.815 RESID 328 (V): HA 4.120 4.120 3.834 0.286 RESID 328 (V): C 176.606 176.606 176.518 0.088 RESID 328 (V): CA 65.689 65.689 64.480 1.209 RESID 328 (V): CB 32.255 32.255 32.126 0.129 RESID 328 (V): H 9.057 9.057 7.705 1.352 RESID 329 (C): N 117.585 117.585 115.053 2.532 RESID 329 (C): HA 4.963 4.963 4.492 0.471 RESID 329 (C): C 174.506 174.506 174.964 -0.458 RESID 329 (C): CA 58.198 58.198 58.408 -0.210 RESID 329 (C): CB 31.534 31.534 26.717 4.817 RESID 329 (C): H 8.360 8.360 7.710 0.650 RESID 330 (A): N 130.535 130.535 122.136 8.399 RESID 330 (A): HA 4.570 4.570 4.453 0.117 RESID 330 (A): C 174.982 174.982 175.155 -0.173 RESID 330 (A): CA 50.436 50.436 51.103 -0.667 RESID 330 (A): CB 19.294 19.294 20.306 -1.012 RESID 330 (A): H 7.056 7.056 7.793 -0.737 RESID 331 (C): N 118.433 118.433 119.718 -1.285 RESID 331 (C): HA 3.599 3.599 5.147 -1.548 RESID 331 (C): C 177.945 177.945 176.549 1.396 RESID 331 (C): CA 60.060 60.060 58.969 1.091 RESID 331 (C): CB 30.473 30.473 26.387 4.086 RESID 331 (C): H 7.091 7.091 8.568 -1.477 RESID 332 (H): N 127.771 127.771 126.998 0.773 RESID 332 (H): HA 4.765 4.765 4.404 0.360 RESID 332 (H): C 174.374 174.374 175.614 -1.240 RESID 332 (H): CA 56.249 56.249 59.113 -2.864 RESID 332 (H): CB 29.003 29.003 29.916 -0.913 RESID 332 (H): H 9.757 9.757 9.093 0.664 RESID 333 (L): N 117.836 117.836 119.353 -1.517 RESID 333 (L): HA 4.585 4.585 4.012 0.573 RESID 333 (L): C 177.642 177.642 177.610 0.032 RESID 333 (L): CA 55.702 55.702 56.630 -0.928 RESID 333 (L): CB 42.993 42.993 41.998 0.995 RESID 333 (L): H 8.802 8.802 8.311 0.491 RESID 334 (C): N 118.297 118.297 110.948 7.349 RESID 334 (C): HA 5.077 5.077 4.674 0.403 RESID 334 (C): C 176.751 176.751 175.799 0.952 RESID 334 (C): CA 58.842 58.842 57.401 1.440 RESID 334 (C): CB 32.434 32.434 29.134 3.300 RESID 334 (C): H 8.331 8.331 7.963 0.368 RESID 335 (G): N 115.884 115.884 112.882 3.002 RESID 335 (G): C 172.074 172.074 174.121 -2.047 RESID 335 (G): CA 45.752 45.752 46.411 -0.659 RESID 335 (G): H 8.620 8.620 8.454 0.166 RESID 336 (G): N 111.245 111.245 106.035 5.210 RESID 336 (G): C 174.098 174.098 172.497 1.601 RESID 336 (G): CA 45.070 45.070 44.108 0.962 RESID 336 (G): H 9.584 9.584 7.682 1.902 RESID 337 (R): N 118.756 118.756 120.370 -1.614 RESID 337 (R): HA 4.413 4.413 4.452 -0.039 RESID 337 (R): C 177.621 177.621 175.441 2.180 RESID 337 (R): CA 55.378 55.378 56.014 -0.636 RESID 337 (R): CB 31.238 31.238 30.553 0.685 RESID 337 (R): H 8.831 8.831 8.458 0.373 RESID 338 (Q): N 120.886 120.886 125.305 -4.419 RESID 338 (Q): HA 4.363 4.363 4.479 -0.116 RESID 338 (Q): C 176.249 176.249 174.136 2.113 RESID 338 (Q): CA 55.665 55.665 55.612 0.053 RESID 338 (Q): CB 27.891 27.891 30.795 -2.904 RESID 338 (Q): H 9.579 9.579 8.494 1.085 RESID 339 (D): N 117.642 117.642 122.418 -4.776 RESID 339 (D): HA 4.636 4.636 4.407 0.229 RESID 339 (D): CB 41.238 41.238 40.146 1.092 RESID 339 (D): H 9.693 9.693 8.790 0.903 RESID 340 (P): HA 4.140 4.140 4.076 0.064 RESID 340 (P): C 177.556 177.556 177.851 -0.295 RESID 340 (P): CA 65.903 65.903 64.773 1.130 RESID 340 (P): CB 30.065 30.065 31.896 -1.831 RESID 341 (D): N 114.662 114.662 117.352 -2.690 RESID 341 (D): HA 4.614 4.614 4.409 0.205 RESID 341 (D): C 176.392 176.392 176.721 -0.329 RESID 341 (D): CA 54.520 54.520 55.755 -1.235 RESID 341 (D): CB 39.193 39.193 39.740 -0.547 RESID 341 (D): H 9.202 9.202 8.677 0.525 RESID 342 (K): N 117.738 117.738 118.583 -0.845 RESID 342 (K): HA 4.382 4.382 4.450 -0.068 RESID 342 (K): C 174.980 174.980 175.353 -0.373 RESID 342 (K): CA 54.594 54.594 55.427 -0.833 RESID 342 (K): CB 33.805 33.805 32.148 1.657 RESID 342 (K): H 8.116 8.116 7.553 0.563 RESID 343 (Q): N 119.246 119.246 120.315 -1.069 RESID 343 (Q): HA 4.493 4.493 4.092 0.401 RESID 343 (Q): C 176.159 176.159 174.911 1.248 RESID 343 (Q): CA 53.540 53.540 55.237 -1.697 RESID 343 (Q): CB 29.296 29.296 28.956 0.340 RESID 343 (Q): H 7.132 7.132 7.456 -0.324 RESID 344 (L): N 125.242 125.242 128.131 -2.889 RESID 344 (L): HA 4.296 4.296 4.748 -0.452 RESID 344 (L): CA 53.487 53.487 54.259 -0.772 RESID 344 (L): CB 44.468 44.468 44.052 0.416 RESID 344 (L): H 8.226 8.226 9.013 -0.787 RESID 345 (M): N 118.991 118.991 124.061 -5.070 RESID 345 (M): HA 5.427 5.427 5.298 0.129 RESID 345 (M): C 175.081 175.081 174.877 0.204 RESID 345 (M): CA 53.093 53.093 54.203 -1.110 RESID 345 (M): CB 32.895 32.895 36.411 -3.516 RESID 345 (M): H 8.116 8.116 8.426 -0.310 RESID 346 (C): N 124.820 124.820 127.114 -2.294 RESID 346 (C): HA 4.757 4.757 4.893 -0.136 RESID 346 (C): C 177.970 177.970 176.199 1.771 RESID 346 (C): CA 59.850 59.850 58.311 1.539 RESID 346 (C): CB 32.364 32.364 27.161 5.203 RESID 346 (C): H 9.099 9.099 8.837 0.262 RESID 347 (D): N 129.475 129.475 128.671 0.804 RESID 347 (D): HA 4.620 4.620 4.389 0.231 RESID 347 (D): C 174.931 174.931 177.408 -2.477 RESID 347 (D): CA 57.814 57.814 57.110 0.704 RESID 347 (D): CB 40.994 40.994 40.948 0.046 RESID 347 (D): H 9.178 9.178 9.007 0.171 RESID 348 (E): N 124.114 124.114 118.170 5.944 RESID 348 (E): HA 4.869 4.869 4.253 0.616 RESID 348 (E): C 176.511 176.511 176.266 0.245 RESID 348 (E): CA 58.534 58.534 57.489 1.045 RESID 348 (E): CB 30.489 30.489 30.465 0.024 RESID 348 (E): H 9.609 9.609 8.488 1.121 RESID 349 (C): N 118.871 118.871 117.410 1.461 RESID 349 (C): HA 4.804 4.804 4.699 0.105 RESID 349 (C): CB 32.123 32.123 30.346 1.777 RESID 349 (C): H 8.537 8.537 8.052 0.485 RESID 350 (D): HA 4.463 4.463 4.638 -0.175 RESID 350 (D): CA 55.030 55.030 54.570 0.460 RESID 350 (D): CB 41.492 41.492 40.506 0.986 RESID 351 (M): N 117.052 117.052 118.941 -1.889 RESID 351 (M): HA 4.521 4.521 4.631 -0.110 RESID 351 (M): C 173.531 173.531 174.029 -0.498 RESID 351 (M): CA 54.766 54.766 55.389 -0.623 RESID 351 (M): CB 34.622 34.622 34.434 0.188 RESID 351 (M): H 8.096 8.096 7.810 0.286 RESID 352 (A): N 123.002 123.002 126.354 -3.352 RESID 352 (A): HA 5.428 5.428 5.501 -0.073 RESID 352 (A): C 177.418 177.418 176.145 1.273 RESID 352 (A): CA 50.034 50.034 50.472 -0.438 RESID 352 (A): CB 21.772 21.772 21.881 -0.109 RESID 352 (A): H 8.544 8.544 8.115 0.429 RESID 353 (F): N 116.022 116.022 116.065 -0.043 RESID 353 (F): HA 5.152 5.152 4.854 0.298 RESID 353 (F): C 176.914 176.914 176.176 0.738 RESID 353 (F): CA 56.418 56.418 56.871 -0.453 RESID 353 (F): CB 43.159 43.159 42.372 0.787 RESID 353 (F): H 9.096 9.096 8.438 0.658 RESID 354 (H): N 124.101 124.101 122.219 1.882 RESID 354 (H): HA 4.640 4.640 3.932 0.708 RESID 354 (H): C 180.369 180.369 176.460 3.909 RESID 354 (H): CA 58.792 58.792 56.586 2.206 RESID 354 (H): CB 31.074 31.074 29.773 1.301 RESID 354 (H): H 9.411 9.411 8.908 0.503 RESID 355 (I): N 115.009 115.009 120.091 -5.082 RESID 355 (I): HA 3.940 3.940 3.589 0.351 RESID 355 (I): C 175.470 175.470 176.209 -0.739 RESID 355 (I): CA 65.585 65.585 64.132 1.453 RESID 355 (I): CB 36.300 36.300 37.777 -1.477 RESID 355 (I): H 8.608 8.608 7.857 0.751 RESID 356 (Y): N 110.679 110.679 114.653 -3.974 RESID 356 (Y): HA 4.803 4.803 4.382 0.421 RESID 356 (Y): C 177.068 177.068 176.307 0.761 RESID 356 (Y): CA 54.982 54.982 60.074 -5.092 RESID 356 (Y): CB 36.755 36.755 37.346 -0.591 RESID 356 (Y): H 6.124 6.124 6.862 -0.738 RESID 357 (C): N 121.562 121.562 118.276 3.286 RESID 357 (C): HA 4.521 4.521 4.229 0.292 RESID 357 (C): C 174.859 174.859 176.529 -1.670 RESID 357 (C): CA 62.320 62.320 60.403 1.917 RESID 357 (C): CB 30.913 30.913 26.739 4.174 RESID 357 (C): H 7.611 7.611 7.090 0.521 RESID 358 (L): N 119.045 119.045 118.076 0.969 RESID 358 (L): HA 4.021 4.021 4.197 -0.176 RESID 358 (L): C 178.009 178.009 176.839 1.170 RESID 358 (L): CA 55.269 55.269 56.637 -1.368 RESID 358 (L): CB 43.900 43.900 42.583 1.317 RESID 358 (L): H 6.411 6.411 8.248 -1.837 RESID 359 (D): N 117.081 117.081 117.680 -0.599 RESID 359 (D): HA 4.883 4.883 4.525 0.358 RESID 359 (D): CA 50.148 50.148 54.187 -4.039 RESID 359 (D): CB 43.474 43.474 40.123 3.350 RESID 359 (D): H 8.156 8.156 7.702 0.454 RESID 361 (P): HA 4.468 4.468 4.210 0.258 RESID 361 (P): C 177.756 177.756 177.448 0.308 RESID 361 (P): CA 63.126 63.126 64.661 -1.535 RESID 361 (P): CB 32.529 32.529 31.494 1.034 RESID 362 (L): N 120.920 120.920 118.188 2.732 RESID 362 (L): HA 4.758 4.758 4.014 0.744 RESID 362 (L): C 177.381 177.381 178.012 -0.631 RESID 362 (L): CA 53.240 53.240 56.481 -3.241 RESID 362 (L): CB 43.893 43.893 41.566 2.327 RESID 362 (L): H 7.819 7.819 7.761 0.058 RESID 363 (S): N 115.231 115.231 110.466 4.765 RESID 363 (S): HA 4.367 4.367 4.053 0.314 RESID 363 (S): C 174.081 174.081 173.400 0.681 RESID 363 (S): CA 59.311 59.311 59.670 -0.359 RESID 363 (S): CB 63.714 63.714 62.487 1.227 RESID 363 (S): H 8.914 8.914 8.044 0.870 RESID 364 (S): N 112.875 112.875 115.066 -2.191 RESID 364 (S): HA 4.455 4.455 4.619 -0.164 RESID 364 (S): C 173.006 173.006 173.012 -0.006 RESID 364 (S): CA 56.612 56.612 57.038 -0.426 RESID 364 (S): CB 65.059 65.059 65.208 -0.149 RESID 364 (S): H 7.479 7.479 7.680 -0.201 RESID 365 (V): N 123.167 123.167 120.007 3.160 RESID 365 (V): HA 3.865 3.865 4.359 -0.494 RESID 365 (V): CA 61.284 61.284 58.048 3.236 RESID 365 (V): CB 32.126 32.126 32.383 -0.257 RESID 365 (V): H 8.728 8.728 8.116 0.612 RESID 366 (P): HA 4.407 4.407 4.473 -0.066 RESID 366 (P): C 175.813 175.813 177.183 -1.370 RESID 366 (P): CA 63.409 63.409 63.055 0.354 RESID 366 (P): CB 32.350 32.350 31.307 1.043 RESID 367 (S): N 116.072 116.072 114.594 1.478 RESID 367 (S): HA 4.412 4.412 4.217 0.195 RESID 367 (S): C 174.797 174.797 175.660 -0.863 RESID 367 (S): CA 58.597 58.597 60.424 -1.827 RESID 367 (S): CB 64.443 64.443 62.199 2.244 RESID 367 (S): H 8.670 8.670 8.106 0.564 RESID 368 (E): N 122.594 122.594 121.093 1.501 RESID 368 (E): HA 4.175 4.175 4.067 0.108 RESID 368 (E): C 176.420 176.420 176.487 -0.067 RESID 368 (E): CA 57.835 57.835 58.217 -0.382 RESID 368 (E): CB 30.845 30.845 30.033 0.812 RESID 368 (E): H 8.745 8.745 7.824 0.921 RESID 369 (D): N 120.677 120.677 117.491 3.186 RESID 369 (D): HA 4.330 4.330 4.859 -0.529 RESID 369 (D): C 174.213 174.213 174.759 -0.546 RESID 369 (D): CA 57.221 57.221 52.964 4.257 RESID 369 (D): CB 41.352 41.352 44.272 -2.920 RESID 369 (D): H 8.630 8.630 7.673 0.957 RESID 370 (E): N 115.529 115.529 119.750 -4.221 RESID 370 (E): HA 4.846 4.846 4.195 0.651 RESID 370 (E): C 175.061 175.061 175.320 -0.259 RESID 370 (E): CA 54.365 54.365 57.652 -3.287 RESID 370 (E): CB 32.333 32.333 30.229 2.104 RESID 370 (E): H 7.837 7.837 8.524 -0.687 RESID 371 (W): N 123.853 123.853 126.415 -2.562 RESID 371 (W): HA 4.312 4.312 4.479 -0.167 RESID 371 (W): C 171.613 171.613 173.897 -2.284 RESID 371 (W): CA 59.719 59.719 56.092 3.627 RESID 371 (W): CB 31.138 31.138 31.956 -0.818 RESID 371 (W): H 9.168 9.168 8.224 0.944 RESID 372 (Y): N 122.789 122.789 122.927 -0.138 RESID 372 (Y): HA 5.233 5.233 4.639 0.594 RESID 372 (Y): C 173.878 173.878 174.561 -0.683 RESID 372 (Y): CA 54.847 54.847 54.365 0.482 RESID 372 (Y): CB 41.441 41.441 39.401 2.040 RESID 372 (Y): H 6.917 6.917 7.429 -0.512 RESID 373 (C): N 127.559 127.559 118.455 9.104 RESID 373 (C): HA 3.494 3.494 4.078 -0.584 RESID 373 (C): CA 57.469 57.469 56.058 1.411 RESID 373 (C): H 9.330 9.330 8.273 1.057 RESID 374 (P): C 178.009 178.009 178.065 -0.056 RESID 374 (P): CA 65.394 65.394 65.663 -0.269 RESID 374 (P): CB 32.145 32.145 31.804 0.341 RESID 375 (E): N 116.741 116.741 115.321 1.420 RESID 375 (E): HA 4.227 4.227 4.132 0.095 RESID 375 (E): C 177.139 177.139 178.232 -1.093 RESID 375 (E): CA 58.436 58.436 58.501 -0.065 RESID 375 (E): CB 30.814 30.814 28.359 2.455 RESID 375 (E): H 8.142 8.142 8.435 -0.293 RESID 376 (C): N 122.428 122.428 120.291 2.137 RESID 376 (C): HA 4.038 4.038 4.110 -0.072 RESID 376 (C): C 176.671 176.671 177.248 -0.577 RESID 376 (C): CA 62.516 62.516 62.849 -0.333 RESID 376 (C): CB 31.207 31.207 26.424 4.783 RESID 376 (C): H 8.084 8.084 7.857 0.227 RESID 377 (R): N 117.649 117.649 119.235 -1.586 RESID 377 (R): HA 3.930 3.930 4.054 -0.124 RESID 377 (R): C 175.223 175.223 176.891 -1.668 RESID 377 (R): CA 56.343 56.343 58.564 -2.221 RESID 377 (R): CB 30.723 30.723 29.887 0.836 RESID 377 (R): H 7.867 7.867 7.761 0.106 RESID 378 (N): N 119.704 119.704 116.740 2.964 RESID 378 (N): HA 4.695 4.695 4.662 0.033 RESID 378 (N): C 173.930 173.930 175.031 -1.101 RESID 378 (N): CA 53.133 53.133 53.326 -0.193 RESID 378 (N): CB 39.437 39.437 37.534 1.903 RESID 378 (N): H 8.216 8.216 7.639 0.577 N HA C CA CB H RESID 313 (P): ----- 0.035 -0.183 -0.671 -0.414 ----- RESID 314 (S): 4.173 -0.041 0.420 0.861 -0.563 2.437 RESID 315 (C): 2.038 0.125 0.342 -0.822 5.665 0.154 RESID 316 (K): 0.884 -0.182 0.393 -0.525 -0.499 -0.030 RESID 317 (H): 6.403 -0.322 2.659 4.059 0.460 1.011 RESID 318 (C): -4.001 0.078 3.435 -0.006 2.430 0.488 RESID 319 (K): -4.295 -0.435 -1.280 1.799 -4.038 -0.562 RESID 320 (D): -0.793 -0.173 -0.078 -0.516 -1.410 1.074 RESID 321 (D): 0.339 0.044 0.300 -0.385 -0.873 -0.865 RESID 322 (V): -0.690 0.041 -0.007 -0.965 -0.655 -0.269 RESID 323 (N): 0.947 0.061 -0.816 -0.542 0.427 0.205 RESID 324 (R): 1.344 0.140 1.273 -0.613 0.198 0.406 RESID 325 (L): 1.012 -0.121 1.100 0.513 -1.340 0.179 RESID 326 (C): -1.193 -0.278 -1.204 2.448 3.294 0.569 RESID 327 (R): 1.144 0.330 -1.782 -2.366 -1.249 0.147 RESID 328 (V): 6.815 0.286 0.088 1.209 0.129 1.352 RESID 329 (C): 2.532 0.471 -0.458 -0.210 4.817 0.650 RESID 330 (A): 8.399 0.117 -0.173 -0.667 -1.012 -0.737 RESID 331 (C): -1.285 -1.548 1.396 1.091 4.086 -1.477 RESID 332 (H): 0.773 0.360 -1.240 -2.864 -0.913 0.664 RESID 333 (L): -1.517 0.573 0.032 -0.928 0.995 0.491 RESID 334 (C): 7.349 0.403 0.952 1.440 3.300 0.368 RESID 335 (G): 3.002 ----- -2.047 -0.659 ----- 0.166 RESID 336 (G): 5.210 ----- 1.601 0.962 ----- 1.902 RESID 337 (R): -1.614 -0.039 2.180 -0.636 0.685 0.373 RESID 338 (Q): -4.419 -0.116 2.113 0.053 -2.904 1.085 RESID 339 (D): -4.776 0.229 ----- ----- 1.092 0.903 RESID 340 (P): ----- 0.064 -0.295 1.130 -1.831 ----- RESID 341 (D): -2.690 0.205 -0.329 -1.235 -0.547 0.525 RESID 342 (K): -0.845 -0.068 -0.373 -0.833 1.657 0.563 RESID 343 (Q): -1.069 0.401 1.248 -1.697 0.340 -0.324 RESID 344 (L): -2.889 -0.452 ----- -0.772 0.416 -0.787 RESID 345 (M): -5.070 0.129 0.204 -1.110 -3.516 -0.310 RESID 346 (C): -2.294 -0.136 1.771 1.539 5.203 0.262 RESID 347 (D): 0.804 0.231 -2.477 0.704 0.046 0.171 RESID 348 (E): 5.944 0.616 0.245 1.045 0.024 1.121 RESID 349 (C): 1.461 0.105 ----- ----- 1.777 0.485 RESID 350 (D): ----- -0.175 ----- 0.460 0.986 ----- RESID 351 (M): -1.889 -0.110 -0.498 -0.623 0.188 0.286 RESID 352 (A): -3.352 -0.073 1.273 -0.438 -0.109 0.429 RESID 353 (F): -0.043 0.298 0.738 -0.453 0.787 0.658 RESID 354 (H): 1.882 0.708 3.909 2.206 1.301 0.503 RESID 355 (I): -5.082 0.351 -0.739 1.453 -1.477 0.751 RESID 356 (Y): -3.974 0.421 0.761 -5.092 -0.591 -0.738 RESID 357 (C): 3.286 0.292 -1.670 1.917 4.174 0.521 RESID 358 (L): 0.969 -0.176 1.170 -1.368 1.317 -1.837 RESID 359 (D): -0.599 0.358 ----- -4.039 3.350 0.454 RESID 361 (P): ----- 0.258 0.308 -1.535 1.034 ----- RESID 362 (L): 2.732 0.744 -0.631 -3.241 2.327 0.058 RESID 363 (S): 4.765 0.314 0.681 -0.359 1.227 0.870 RESID 364 (S): -2.191 -0.164 -0.006 -0.426 -0.149 -0.201 RESID 365 (V): 3.160 -0.494 ----- 3.236 -0.257 0.612 RESID 366 (P): ----- -0.066 -1.370 0.354 1.043 ----- RESID 367 (S): 1.478 0.195 -0.863 -1.827 2.244 0.564 RESID 368 (E): 1.501 0.108 -0.067 -0.382 0.812 0.921 RESID 369 (D): 3.186 -0.529 -0.546 4.257 -2.920 0.957 RESID 370 (E): -4.221 0.651 -0.259 -3.287 2.104 -0.687 RESID 371 (W): -2.562 -0.167 -2.284 3.627 -0.818 0.944 RESID 372 (Y): -0.138 0.594 -0.683 0.482 2.040 -0.512 RESID 373 (C): 9.104 -0.584 ----- 1.411 ----- 1.057 RESID 374 (P): ----- ----- -0.056 -0.269 0.341 ----- RESID 375 (E): 1.420 0.095 -1.093 -0.065 2.455 -0.293 RESID 376 (C): 2.137 -0.072 -0.577 -0.333 4.783 0.227 RESID 377 (R): -1.586 -0.124 -1.668 -2.221 0.836 0.106 RESID 378 (N): 2.964 0.033 -1.101 -0.193 1.903 0.577 DATA CS_STAT_INFO N RMS: 3.449 ppm Count: 60 Average Difference: -0.544 +/- 3.435 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 68 Average Difference: -0.055 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.308 ppm Count: 58 Average Difference: -0.064 +/- 1.318 ppm DATA CS_STAT_INFO CA RMS: 1.753 ppm Count: 64 Average Difference: 0.101 +/- 1.764 ppm DATA CS_STAT_INFO CB RMS: 2.156 ppm Count: 62 Average Difference: -0.713 +/- 2.051 ppm DATA CS_STAT_INFO HN RMS: 0.788 ppm Count: 60 Average Difference: -0.304 +/- 0.733 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 110.389 -0.104 RESID 312 (G): CA 44.523 44.523 43.980 0.543 RESID 312 (G): H 7.817 7.817 7.837 -0.020 RESID 313 (P): HA 4.415 4.415 4.702 -0.287 RESID 313 (P): C 176.854 176.854 176.572 0.282 RESID 313 (P): CA 62.562 62.562 63.078 -0.516 RESID 313 (P): CB 31.580 31.580 32.379 -0.799 RESID 314 (S): N 120.611 120.611 115.157 5.454 RESID 314 (S): HA 4.298 4.298 4.341 -0.043 RESID 314 (S): C 174.802 174.802 174.828 -0.026 RESID 314 (S): CA 60.521 60.521 59.126 1.395 RESID 314 (S): CB 63.330 63.330 63.743 -0.413 RESID 314 (S): H 10.420 10.420 7.863 2.557 RESID 315 (C): N 125.169 125.169 124.872 0.297 RESID 315 (C): HA 4.701 4.701 4.536 0.165 RESID 315 (C): C 176.863 176.863 175.691 1.172 RESID 315 (C): CA 58.063 58.063 59.383 -1.319 RESID 315 (C): CB 32.418 32.418 26.244 6.174 RESID 315 (C): H 9.167 9.167 9.033 0.134 RESID 316 (K): N 127.185 127.185 125.061 2.124 RESID 316 (K): HA 3.986 3.986 4.172 -0.186 RESID 316 (K): C 176.325 176.325 176.086 0.239 RESID 316 (K): CA 57.907 57.907 58.062 -0.155 RESID 316 (K): CB 31.933 31.933 32.606 -0.673 RESID 316 (K): H 8.968 8.968 8.552 0.416 RESID 317 (H): N 121.605 121.605 116.889 4.716 RESID 317 (H): HA 4.360 4.360 4.601 -0.241 RESID 317 (H): C 176.401 176.401 174.193 2.208 RESID 317 (H): CA 59.410 59.410 55.836 3.574 RESID 317 (H): CB 31.017 31.017 30.675 0.342 RESID 317 (H): H 8.874 8.874 7.811 1.063 RESID 318 (C): N 115.147 115.147 119.729 -4.582 RESID 318 (C): HA 4.843 4.843 4.657 0.186 RESID 318 (C): C 176.920 176.920 174.388 2.532 RESID 318 (C): CA 57.926 57.926 56.874 1.052 RESID 318 (C): CB 31.925 31.925 29.990 1.935 RESID 318 (C): H 8.086 8.086 7.790 0.296 RESID 319 (K): N 119.689 119.689 122.908 -3.219 RESID 319 (K): HA 3.883 3.883 4.344 -0.461 RESID 319 (K): C 174.683 174.683 176.172 -1.489 RESID 319 (K): CA 57.642 57.642 55.383 2.259 RESID 319 (K): CB 28.435 28.435 31.790 -3.355 RESID 319 (K): H 7.912 7.912 8.453 -0.541 RESID 320 (D): N 117.512 117.512 117.673 -0.161 RESID 320 (D): HA 4.201 4.201 4.236 -0.035 RESID 320 (D): C 174.868 174.868 175.173 -0.305 RESID 320 (D): CA 54.471 54.471 55.119 -0.648 RESID 320 (D): CB 38.265 38.265 38.952 -0.687 RESID 320 (D): H 8.883 8.883 7.910 0.973 RESID 321 (D): N 118.725 118.725 118.326 0.399 RESID 321 (D): HA 4.563 4.563 4.465 0.098 RESID 321 (D): C 177.139 177.139 177.055 0.084 RESID 321 (D): CA 53.378 53.378 54.066 -0.688 RESID 321 (D): CB 40.659 40.659 41.812 -1.153 RESID 321 (D): H 7.241 7.241 8.027 -0.786 RESID 322 (V): N 122.060 122.060 122.975 -0.915 RESID 322 (V): HA 3.882 3.882 3.858 0.024 RESID 322 (V): C 176.673 176.673 176.815 -0.142 RESID 322 (V): CA 63.887 63.887 64.693 -0.806 RESID 322 (V): CB 31.268 31.268 32.001 -0.733 RESID 322 (V): H 8.059 8.059 8.389 -0.330 RESID 323 (N): N 117.724 117.724 116.865 0.859 RESID 323 (N): HA 4.708 4.708 4.671 0.037 RESID 323 (N): C 174.691 174.691 175.272 -0.581 RESID 323 (N): CA 53.828 53.828 54.202 -0.374 RESID 323 (N): CB 39.210 39.210 39.507 -0.297 RESID 323 (N): H 8.507 8.507 8.146 0.361 RESID 324 (R): N 119.992 119.992 119.464 0.528 RESID 324 (R): HA 4.628 4.628 4.534 0.094 RESID 324 (R): C 175.853 175.853 173.928 1.925 RESID 324 (R): CA 54.539 54.539 55.026 -0.487 RESID 324 (R): CB 32.345 32.345 30.752 1.593 RESID 324 (R): H 7.961 7.961 7.959 0.002 RESID 325 (L): N 123.936 123.936 125.009 -1.073 RESID 325 (L): HA 4.429 4.429 4.585 -0.156 RESID 325 (L): C 177.619 177.619 176.831 0.788 RESID 325 (L): CA 54.733 54.733 53.721 1.012 RESID 325 (L): CB 42.503 42.503 44.071 -1.568 RESID 325 (L): H 8.450 8.450 8.416 0.034 RESID 326 (C): N 123.654 123.654 125.297 -1.643 RESID 326 (C): HA 4.452 4.452 4.641 -0.189 RESID 326 (C): C 174.465 174.465 175.546 -1.081 RESID 326 (C): CA 60.451 60.451 57.407 3.045 RESID 326 (C): CB 32.704 32.704 29.453 3.251 RESID 326 (C): H 9.287 9.287 8.830 0.457 RESID 327 (R): N 126.783 126.783 118.127 8.656 RESID 327 (R): HA 4.590 4.590 4.480 0.110 RESID 327 (R): C 175.080 175.080 177.168 -2.088 RESID 327 (R): CA 56.306 56.306 56.386 -0.080 RESID 327 (R): CB 29.088 29.088 30.971 -1.883 RESID 327 (R): H 8.884 8.884 8.404 0.480 RESID 328 (V): N 122.803 122.803 120.113 2.690 RESID 328 (V): HA 4.120 4.120 3.756 0.364 RESID 328 (V): C 176.606 176.606 176.783 -0.177 RESID 328 (V): CA 65.689 65.689 66.076 -0.387 RESID 328 (V): CB 32.255 32.255 32.468 -0.213 RESID 328 (V): H 9.057 9.057 7.863 1.194 RESID 329 (C): N 117.585 117.585 112.780 4.805 RESID 329 (C): HA 4.963 4.963 4.703 0.260 RESID 329 (C): C 174.506 174.506 175.228 -0.722 RESID 329 (C): CA 58.198 58.198 56.697 1.501 RESID 329 (C): CB 31.534 31.534 25.754 5.780 RESID 329 (C): H 8.360 8.360 7.615 0.745 RESID 330 (A): N 130.535 130.535 122.984 7.551 RESID 330 (A): HA 4.570 4.570 4.470 0.100 RESID 330 (A): C 174.982 174.982 176.238 -1.256 RESID 330 (A): CA 50.436 50.436 51.990 -1.554 RESID 330 (A): CB 19.294 19.294 19.749 -0.455 RESID 330 (A): H 7.056 7.056 7.828 -0.772 RESID 331 (C): N 118.433 118.433 116.685 1.748 RESID 331 (C): HA 3.599 3.599 4.737 -1.138 RESID 331 (C): C 177.945 177.945 174.591 3.354 RESID 331 (C): CA 60.060 60.060 58.573 1.487 RESID 331 (C): CB 30.473 30.473 30.388 0.085 RESID 331 (C): H 7.091 7.091 8.332 -1.241 RESID 332 (H): N 127.771 127.771 120.498 7.273 RESID 332 (H): HA 4.765 4.765 4.297 0.468 RESID 332 (H): C 174.374 174.374 175.128 -0.754 RESID 332 (H): CA 56.249 56.249 58.927 -2.678 RESID 332 (H): CB 29.003 29.003 30.144 -1.141 RESID 332 (H): H 9.757 9.757 8.776 0.981 RESID 333 (L): N 117.836 117.836 114.050 3.786 RESID 333 (L): HA 4.585 4.585 4.373 0.212 RESID 333 (L): C 177.642 177.642 175.907 1.735 RESID 333 (L): CA 55.702 55.702 54.775 0.927 RESID 333 (L): CB 42.993 42.993 43.688 -0.695 RESID 333 (L): H 8.802 8.802 7.380 1.422 RESID 334 (C): N 118.297 118.297 120.772 -2.475 RESID 334 (C): HA 5.077 5.077 4.519 0.558 RESID 334 (C): C 176.751 176.751 176.036 0.715 RESID 334 (C): CA 58.842 58.842 58.190 0.652 RESID 334 (C): CB 32.434 32.434 27.426 5.008 RESID 334 (C): H 8.331 8.331 7.910 0.421 RESID 335 (G): N 115.884 115.884 112.965 2.919 RESID 335 (G): C 172.074 172.074 174.476 -2.402 RESID 335 (G): CA 45.752 45.752 45.041 0.711 RESID 335 (G): H 8.620 8.620 8.152 0.468 RESID 336 (G): N 111.245 111.245 109.285 1.960 RESID 336 (G): C 174.098 174.098 173.530 0.568 RESID 336 (G): CA 45.070 45.070 45.441 -0.372 RESID 336 (G): H 9.584 9.584 8.729 0.855 RESID 337 (R): N 118.756 118.756 124.379 -5.623 RESID 337 (R): HA 4.413 4.413 4.366 0.047 RESID 337 (R): C 177.621 177.621 176.701 0.920 RESID 337 (R): CA 55.378 55.378 56.111 -0.733 RESID 337 (R): CB 31.238 31.238 31.091 0.147 RESID 337 (R): H 8.831 8.831 8.399 0.432 RESID 338 (Q): N 120.886 120.886 119.703 1.183 RESID 338 (Q): HA 4.363 4.363 4.283 0.080 RESID 338 (Q): C 176.249 176.249 175.925 0.324 RESID 338 (Q): CA 55.665 55.665 57.483 -1.817 RESID 338 (Q): CB 27.891 27.891 28.937 -1.046 RESID 338 (Q): H 9.579 9.579 8.406 1.173 RESID 339 (D): N 117.642 117.642 117.114 0.528 RESID 339 (D): HA 4.636 4.636 4.955 -0.319 RESID 339 (D): CB 41.238 41.238 40.276 0.961 RESID 339 (D): H 9.693 9.693 8.195 1.498 RESID 340 (P): HA 4.140 4.140 4.204 -0.064 RESID 340 (P): C 177.556 177.556 178.361 -0.805 RESID 340 (P): CA 65.903 65.903 64.940 0.963 RESID 340 (P): CB 30.065 30.065 31.955 -1.890 RESID 341 (D): N 114.662 114.662 116.996 -2.334 RESID 341 (D): HA 4.614 4.614 4.365 0.249 RESID 341 (D): C 176.392 176.392 176.580 -0.188 RESID 341 (D): CA 54.520 54.520 55.991 -1.471 RESID 341 (D): CB 39.193 39.193 40.523 -1.330 RESID 341 (D): H 9.202 9.202 8.781 0.421 RESID 342 (K): N 117.738 117.738 117.471 0.267 RESID 342 (K): HA 4.382 4.382 4.096 0.286 RESID 342 (K): C 174.980 174.980 174.758 0.222 RESID 342 (K): CA 54.594 54.594 55.173 -0.579 RESID 342 (K): CB 33.805 33.805 32.165 1.640 RESID 342 (K): H 8.116 8.116 7.430 0.686 RESID 343 (Q): N 119.246 119.246 119.483 -0.237 RESID 343 (Q): HA 4.493 4.493 3.949 0.544 RESID 343 (Q): C 176.159 176.159 174.683 1.476 RESID 343 (Q): CA 53.540 53.540 55.416 -1.875 RESID 343 (Q): CB 29.296 29.296 29.705 -0.409 RESID 343 (Q): H 7.132 7.132 7.136 -0.004 RESID 344 (L): N 125.242 125.242 127.971 -2.729 RESID 344 (L): HA 4.296 4.296 4.823 -0.527 RESID 344 (L): CA 53.487 53.487 54.602 -1.115 RESID 344 (L): CB 44.468 44.468 45.087 -0.620 RESID 344 (L): H 8.226 8.226 9.141 -0.915 RESID 345 (M): N 118.991 118.991 125.041 -6.050 RESID 345 (M): HA 5.427 5.427 5.026 0.401 RESID 345 (M): C 175.081 175.081 175.088 -0.007 RESID 345 (M): CA 53.093 53.093 54.068 -0.975 RESID 345 (M): CB 32.895 32.895 35.490 -2.595 RESID 345 (M): H 8.116 8.116 8.391 -0.275 RESID 346 (C): N 124.820 124.820 127.371 -2.551 RESID 346 (C): HA 4.757 4.757 4.729 0.028 RESID 346 (C): C 177.970 177.970 175.113 2.857 RESID 346 (C): CA 59.850 59.850 59.234 0.616 RESID 346 (C): CB 32.364 32.364 28.444 3.920 RESID 346 (C): H 9.099 9.099 8.377 0.722 RESID 347 (D): N 129.475 129.475 127.123 2.352 RESID 347 (D): HA 4.620 4.620 4.479 0.141 RESID 347 (D): C 174.931 174.931 177.020 -2.089 RESID 347 (D): CA 57.814 57.814 56.908 0.906 RESID 347 (D): CB 40.994 40.994 41.082 -0.088 RESID 347 (D): H 9.178 9.178 8.952 0.226 RESID 348 (E): N 124.114 124.114 116.338 7.776 RESID 348 (E): HA 4.869 4.869 4.151 0.718 RESID 348 (E): C 176.511 176.511 175.894 0.617 RESID 348 (E): CA 58.534 58.534 57.352 1.182 RESID 348 (E): CB 30.489 30.489 29.945 0.544 RESID 348 (E): H 9.609 9.609 8.137 1.472 RESID 349 (C): N 118.871 118.871 118.615 0.256 RESID 349 (C): HA 4.804 4.804 4.641 0.163 RESID 349 (C): CB 32.123 32.123 30.354 1.770 RESID 349 (C): H 8.537 8.537 7.443 1.094 RESID 350 (D): HA 4.463 4.463 4.524 -0.061 RESID 350 (D): CA 55.030 55.030 55.178 -0.148 RESID 350 (D): CB 41.492 41.492 40.371 1.121 RESID 351 (M): N 117.052 117.052 117.114 -0.062 RESID 351 (M): HA 4.521 4.521 4.747 -0.226 RESID 351 (M): C 173.531 173.531 174.739 -1.208 RESID 351 (M): CA 54.766 54.766 54.978 -0.212 RESID 351 (M): CB 34.622 34.622 35.849 -1.227 RESID 351 (M): H 8.096 8.096 7.469 0.627 RESID 352 (A): N 123.002 123.002 122.192 0.810 RESID 352 (A): HA 5.428 5.428 4.973 0.455 RESID 352 (A): C 177.418 177.418 176.006 1.412 RESID 352 (A): CA 50.034 50.034 50.276 -0.242 RESID 352 (A): CB 21.772 21.772 21.995 -0.223 RESID 352 (A): H 8.544 8.544 8.007 0.537 RESID 353 (F): N 116.022 116.022 117.195 -1.173 RESID 353 (F): HA 5.152 5.152 4.836 0.316 RESID 353 (F): C 176.914 176.914 176.615 0.299 RESID 353 (F): CA 56.418 56.418 57.214 -0.796 RESID 353 (F): CB 43.159 43.159 41.368 1.791 RESID 353 (F): H 9.096 9.096 8.365 0.731 RESID 354 (H): N 124.101 124.101 125.149 -1.048 RESID 354 (H): HA 4.640 4.640 4.567 0.073 RESID 354 (H): C 180.369 180.369 176.562 3.807 RESID 354 (H): CA 58.792 58.792 56.427 2.365 RESID 354 (H): CB 31.074 31.074 29.958 1.116 RESID 354 (H): H 9.411 9.411 9.185 0.226 RESID 355 (I): N 115.009 115.009 120.796 -5.787 RESID 355 (I): HA 3.940 3.940 3.618 0.322 RESID 355 (I): C 175.470 175.470 176.109 -0.639 RESID 355 (I): CA 65.585 65.585 64.092 1.493 RESID 355 (I): CB 36.300 36.300 37.094 -0.794 RESID 355 (I): H 8.608 8.608 8.107 0.501 RESID 356 (Y): N 110.679 110.679 116.957 -6.278 RESID 356 (Y): HA 4.803 4.803 4.396 0.407 RESID 356 (Y): C 177.068 177.068 178.037 -0.969 RESID 356 (Y): CA 54.982 54.982 61.015 -6.033 RESID 356 (Y): CB 36.755 36.755 37.650 -0.895 RESID 356 (Y): H 6.124 6.124 7.628 -1.504 RESID 357 (C): N 121.562 121.562 116.876 4.686 RESID 357 (C): HA 4.521 4.521 4.168 0.353 RESID 357 (C): C 174.859 174.859 176.788 -1.929 RESID 357 (C): CA 62.320 62.320 60.706 1.614 RESID 357 (C): CB 30.913 30.913 26.835 4.078 RESID 357 (C): H 7.611 7.611 7.433 0.178 RESID 358 (L): N 119.045 119.045 118.484 0.561 RESID 358 (L): HA 4.021 4.021 4.204 -0.183 RESID 358 (L): C 178.009 178.009 176.948 1.061 RESID 358 (L): CA 55.269 55.269 56.735 -1.466 RESID 358 (L): CB 43.900 43.900 42.608 1.292 RESID 358 (L): H 6.411 6.411 8.340 -1.929 RESID 359 (D): N 117.081 117.081 117.658 -0.577 RESID 359 (D): HA 4.883 4.883 4.488 0.395 RESID 359 (D): CA 50.148 50.148 54.218 -4.070 RESID 359 (D): CB 43.474 43.474 40.263 3.211 RESID 359 (D): H 8.156 8.156 7.776 0.380 RESID 361 (P): HA 4.468 4.468 4.214 0.254 RESID 361 (P): C 177.756 177.756 177.341 0.415 RESID 361 (P): CA 63.126 63.126 64.647 -1.521 RESID 361 (P): CB 32.529 32.529 31.472 1.057 RESID 362 (L): N 120.920 120.920 118.057 2.863 RESID 362 (L): HA 4.758 4.758 3.998 0.760 RESID 362 (L): C 177.381 177.381 177.640 -0.259 RESID 362 (L): CA 53.240 53.240 56.156 -2.916 RESID 362 (L): CB 43.893 43.893 41.561 2.332 RESID 362 (L): H 7.819 7.819 7.702 0.117 RESID 363 (S): N 115.231 115.231 110.003 5.228 RESID 363 (S): HA 4.367 4.367 4.031 0.336 RESID 363 (S): C 174.081 174.081 173.586 0.495 RESID 363 (S): CA 59.311 59.311 59.240 0.071 RESID 363 (S): CB 63.714 63.714 61.965 1.749 RESID 363 (S): H 8.914 8.914 7.906 1.008 RESID 364 (S): N 112.875 112.875 114.046 -1.171 RESID 364 (S): HA 4.455 4.455 4.549 -0.094 RESID 364 (S): C 173.006 173.006 173.137 -0.131 RESID 364 (S): CA 56.612 56.612 56.588 0.024 RESID 364 (S): CB 65.059 65.059 65.788 -0.729 RESID 364 (S): H 7.479 7.479 7.350 0.129 RESID 365 (V): N 123.167 123.167 121.011 2.156 RESID 365 (V): HA 3.865 3.865 4.341 -0.476 RESID 365 (V): CA 61.284 61.284 58.927 2.357 RESID 365 (V): CB 32.126 32.126 32.986 -0.861 RESID 365 (V): H 8.728 8.728 8.550 0.178 RESID 366 (P): HA 4.407 4.407 4.127 0.280 RESID 366 (P): C 175.813 175.813 177.153 -1.340 RESID 366 (P): CA 63.409 63.409 63.830 -0.421 RESID 366 (P): CB 32.350 32.350 30.423 1.927 RESID 367 (S): N 116.072 116.072 113.979 2.093 RESID 367 (S): HA 4.412 4.412 4.331 0.081 RESID 367 (S): C 174.797 174.797 175.113 -0.316 RESID 367 (S): CA 58.597 58.597 59.497 -0.900 RESID 367 (S): CB 64.443 64.443 62.067 2.376 RESID 367 (S): H 8.670 8.670 8.315 0.355 RESID 368 (E): N 122.594 122.594 120.437 2.157 RESID 368 (E): HA 4.175 4.175 4.110 0.065 RESID 368 (E): C 176.420 176.420 176.735 -0.315 RESID 368 (E): CA 57.835 57.835 57.910 -0.075 RESID 368 (E): CB 30.845 30.845 29.963 0.882 RESID 368 (E): H 8.745 8.745 7.737 1.008 RESID 369 (D): N 120.677 120.677 116.872 3.805 RESID 369 (D): HA 4.330 4.330 4.829 -0.499 RESID 369 (D): C 174.213 174.213 175.111 -0.898 RESID 369 (D): CA 57.221 57.221 52.003 5.218 RESID 369 (D): CB 41.352 41.352 42.181 -0.829 RESID 369 (D): H 8.630 8.630 7.672 0.958 RESID 370 (E): N 115.529 115.529 119.394 -3.865 RESID 370 (E): HA 4.846 4.846 4.116 0.730 RESID 370 (E): C 175.061 175.061 175.099 -0.038 RESID 370 (E): CA 54.365 54.365 57.129 -2.764 RESID 370 (E): CB 32.333 32.333 28.581 3.752 RESID 370 (E): H 7.837 7.837 8.624 -0.787 RESID 371 (W): N 123.853 123.853 125.645 -1.792 RESID 371 (W): HA 4.312 4.312 4.637 -0.325 RESID 371 (W): C 171.613 171.613 173.189 -1.576 RESID 371 (W): CA 59.719 59.719 55.619 4.100 RESID 371 (W): CB 31.138 31.138 30.351 0.787 RESID 371 (W): H 9.168 9.168 8.031 1.137 RESID 372 (Y): N 122.789 122.789 121.551 1.238 RESID 372 (Y): HA 5.233 5.233 4.236 0.997 RESID 372 (Y): C 173.878 173.878 174.833 -0.955 RESID 372 (Y): CA 54.847 54.847 55.917 -1.070 RESID 372 (Y): CB 41.441 41.441 41.080 0.361 RESID 372 (Y): H 6.917 6.917 7.766 -0.849 RESID 373 (C): N 127.559 127.559 120.133 7.426 RESID 373 (C): HA 3.494 3.494 4.079 -0.585 RESID 373 (C): CA 57.469 57.469 56.713 0.756 RESID 373 (C): H 9.330 9.330 8.688 0.642 RESID 374 (P): C 178.009 178.009 178.361 -0.352 RESID 374 (P): CA 65.394 65.394 65.456 -0.062 RESID 374 (P): CB 32.145 32.145 31.912 0.233 RESID 375 (E): N 116.741 116.741 117.971 -1.230 RESID 375 (E): HA 4.227 4.227 4.150 0.077 RESID 375 (E): C 177.139 177.139 178.767 -1.628 RESID 375 (E): CA 58.436 58.436 58.850 -0.414 RESID 375 (E): CB 30.814 30.814 28.875 1.939 RESID 375 (E): H 8.142 8.142 8.964 -0.822 RESID 376 (C): N 122.428 122.428 116.943 5.485 RESID 376 (C): HA 4.038 4.038 4.336 -0.298 RESID 376 (C): C 176.671 176.671 176.794 -0.123 RESID 376 (C): CA 62.516 62.516 59.751 2.765 RESID 376 (C): CB 31.207 31.207 25.876 5.331 RESID 376 (C): H 8.084 8.084 7.790 0.294 RESID 377 (R): N 117.649 117.649 118.615 -0.966 RESID 377 (R): HA 3.930 3.930 4.129 -0.199 RESID 377 (R): C 175.223 175.223 175.674 -0.451 RESID 377 (R): CA 56.343 56.343 57.431 -1.088 RESID 377 (R): CB 30.723 30.723 30.381 0.342 RESID 377 (R): H 7.867 7.867 7.675 0.192 RESID 378 (N): N 119.704 119.704 114.528 5.176 RESID 378 (N): HA 4.695 4.695 4.461 0.234 RESID 378 (N): C 173.930 173.930 174.395 -0.465 RESID 378 (N): CA 53.133 53.133 54.085 -0.952 RESID 378 (N): CB 39.437 39.437 36.524 2.913 RESID 378 (N): H 8.216 8.216 7.800 0.416 N HA C CA CB H RESID 313 (P): ----- -0.287 0.282 -0.516 -0.799 ----- RESID 314 (S): 5.454 -0.043 -0.026 1.395 -0.413 2.557 RESID 315 (C): 0.297 0.165 1.172 -1.319 6.174 0.134 RESID 316 (K): 2.124 -0.186 0.239 -0.155 -0.673 0.416 RESID 317 (H): 4.716 -0.241 2.208 3.574 0.342 1.063 RESID 318 (C): -4.582 0.186 2.532 1.052 1.935 0.296 RESID 319 (K): -3.219 -0.461 -1.489 2.259 -3.355 -0.541 RESID 320 (D): -0.161 -0.035 -0.305 -0.648 -0.687 0.973 RESID 321 (D): 0.399 0.098 0.084 -0.688 -1.153 -0.786 RESID 322 (V): -0.915 0.024 -0.142 -0.806 -0.733 -0.330 RESID 323 (N): 0.859 0.037 -0.581 -0.374 -0.297 0.361 RESID 324 (R): 0.528 0.094 1.925 -0.487 1.593 0.002 RESID 325 (L): -1.073 -0.156 0.788 1.012 -1.568 0.034 RESID 326 (C): -1.643 -0.189 -1.081 3.045 3.251 0.457 RESID 327 (R): 8.656 0.110 -2.088 -0.080 -1.883 0.480 RESID 328 (V): 2.690 0.364 -0.177 -0.387 -0.213 1.194 RESID 329 (C): 4.805 0.260 -0.722 1.501 5.780 0.745 RESID 330 (A): 7.551 0.100 -1.256 -1.554 -0.455 -0.772 RESID 331 (C): 1.748 -1.138 3.354 1.487 0.085 -1.241 RESID 332 (H): 7.273 0.468 -0.754 -2.678 -1.141 0.981 RESID 333 (L): 3.786 0.212 1.735 0.927 -0.695 1.422 RESID 334 (C): -2.475 0.558 0.715 0.652 5.008 0.421 RESID 335 (G): 2.919 ----- -2.402 0.711 ----- 0.468 RESID 336 (G): 1.960 ----- 0.568 -0.372 ----- 0.855 RESID 337 (R): -5.623 0.047 0.920 -0.733 0.147 0.432 RESID 338 (Q): 1.183 0.080 0.324 -1.817 -1.046 1.173 RESID 339 (D): 0.528 -0.319 ----- ----- 0.961 1.498 RESID 340 (P): ----- -0.064 -0.805 0.963 -1.890 ----- RESID 341 (D): -2.334 0.249 -0.188 -1.471 -1.330 0.421 RESID 342 (K): 0.267 0.286 0.222 -0.579 1.640 0.686 RESID 343 (Q): -0.237 0.544 1.476 -1.875 -0.409 -0.004 RESID 344 (L): -2.729 -0.527 ----- -1.115 -0.620 -0.915 RESID 345 (M): -6.050 0.401 -0.007 -0.975 -2.595 -0.275 RESID 346 (C): -2.551 0.028 2.857 0.616 3.920 0.722 RESID 347 (D): 2.352 0.141 -2.089 0.906 -0.088 0.226 RESID 348 (E): 7.776 0.718 0.617 1.182 0.544 1.472 RESID 349 (C): 0.256 0.163 ----- ----- 1.770 1.094 RESID 350 (D): ----- -0.061 ----- -0.148 1.121 ----- RESID 351 (M): -0.062 -0.226 -1.208 -0.212 -1.227 0.627 RESID 352 (A): 0.810 0.455 1.412 -0.242 -0.223 0.537 RESID 353 (F): -1.173 0.316 0.299 -0.796 1.791 0.731 RESID 354 (H): -1.048 0.073 3.807 2.365 1.116 0.226 RESID 355 (I): -5.787 0.322 -0.639 1.493 -0.794 0.501 RESID 356 (Y): -6.278 0.407 -0.969 -6.033 -0.895 -1.504 RESID 357 (C): 4.686 0.353 -1.929 1.614 4.078 0.178 RESID 358 (L): 0.561 -0.183 1.061 -1.466 1.292 -1.929 RESID 359 (D): -0.577 0.395 ----- -4.070 3.211 0.380 RESID 361 (P): ----- 0.254 0.415 -1.521 1.057 ----- RESID 362 (L): 2.863 0.760 -0.259 -2.916 2.332 0.117 RESID 363 (S): 5.228 0.336 0.495 0.071 1.749 1.008 RESID 364 (S): -1.171 -0.094 -0.131 0.024 -0.729 0.129 RESID 365 (V): 2.156 -0.476 ----- 2.357 -0.861 0.178 RESID 366 (P): ----- 0.280 -1.340 -0.421 1.927 ----- RESID 367 (S): 2.093 0.081 -0.316 -0.900 2.376 0.355 RESID 368 (E): 2.157 0.065 -0.315 -0.075 0.882 1.008 RESID 369 (D): 3.805 -0.499 -0.898 5.218 -0.829 0.958 RESID 370 (E): -3.865 0.730 -0.038 -2.764 3.752 -0.787 RESID 371 (W): -1.792 -0.325 -1.576 4.100 0.787 1.137 RESID 372 (Y): 1.238 0.997 -0.955 -1.070 0.361 -0.849 RESID 373 (C): 7.426 -0.585 ----- 0.756 ----- 0.642 RESID 374 (P): ----- ----- -0.352 -0.062 0.233 ----- RESID 375 (E): -1.230 0.077 -1.628 -0.414 1.939 -0.822 RESID 376 (C): 5.485 -0.298 -0.123 2.765 5.331 0.294 RESID 377 (R): -0.966 -0.199 -0.451 -1.088 0.342 0.192 RESID 378 (N): 5.176 0.234 -0.465 -0.952 2.913 0.416 DATA CS_STAT_INFO N RMS: 3.647 ppm Count: 60 Average Difference: -0.903 +/- 3.564 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 68 Average Difference: -0.068 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.312 ppm Count: 58 Average Difference: -0.031 +/- 1.323 ppm DATA CS_STAT_INFO CA RMS: 1.829 ppm Count: 64 Average Difference: 0.019 +/- 1.844 ppm DATA CS_STAT_INFO CB RMS: 2.153 ppm Count: 62 Average Difference: -0.712 +/- 2.048 ppm DATA CS_STAT_INFO HN RMS: 0.845 ppm Count: 60 Average Difference: -0.324 +/- 0.787 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 112.106 -1.821 RESID 312 (G): CA 44.523 44.523 44.528 -0.005 RESID 312 (G): H 7.817 7.817 8.300 -0.483 RESID 313 (P): HA 4.415 4.415 4.542 -0.127 RESID 313 (P): C 176.854 176.854 176.668 0.186 RESID 313 (P): CA 62.562 62.562 62.528 0.034 RESID 313 (P): CB 31.580 31.580 32.079 -0.499 RESID 314 (S): N 120.611 120.611 115.460 5.151 RESID 314 (S): HA 4.298 4.298 4.407 -0.109 RESID 314 (S): C 174.802 174.802 174.906 -0.104 RESID 314 (S): CA 60.521 60.521 58.948 1.573 RESID 314 (S): CB 63.330 63.330 63.932 -0.602 RESID 314 (S): H 10.420 10.420 7.730 2.690 RESID 315 (C): N 125.169 125.169 122.802 2.367 RESID 315 (C): HA 4.701 4.701 4.258 0.443 RESID 315 (C): C 176.863 176.863 175.670 1.193 RESID 315 (C): CA 58.063 58.063 59.808 -1.745 RESID 315 (C): CB 32.418 32.418 26.207 6.211 RESID 315 (C): H 9.167 9.167 8.950 0.217 RESID 316 (K): N 127.185 127.185 124.164 3.021 RESID 316 (K): HA 3.986 3.986 4.069 -0.083 RESID 316 (K): C 176.325 176.325 176.379 -0.054 RESID 316 (K): CA 57.907 57.907 58.061 -0.154 RESID 316 (K): CB 31.933 31.933 32.515 -0.582 RESID 316 (K): H 8.968 8.968 8.565 0.403 RESID 317 (H): N 121.605 121.605 116.929 4.676 RESID 317 (H): HA 4.360 4.360 4.575 -0.215 RESID 317 (H): C 176.401 176.401 173.673 2.728 RESID 317 (H): CA 59.410 59.410 56.002 3.408 RESID 317 (H): CB 31.017 31.017 30.913 0.104 RESID 317 (H): H 8.874 8.874 8.308 0.566 RESID 318 (C): N 115.147 115.147 117.056 -1.909 RESID 318 (C): HA 4.843 4.843 4.637 0.206 RESID 318 (C): C 176.920 176.920 175.000 1.920 RESID 318 (C): CA 57.926 57.926 57.158 0.768 RESID 318 (C): CB 31.925 31.925 29.700 2.225 RESID 318 (C): H 8.086 8.086 7.943 0.143 RESID 319 (K): N 119.689 119.689 124.677 -4.988 RESID 319 (K): HA 3.883 3.883 4.259 -0.376 RESID 319 (K): C 174.683 174.683 175.997 -1.314 RESID 319 (K): CA 57.642 57.642 56.177 1.465 RESID 319 (K): CB 28.435 28.435 31.798 -3.363 RESID 319 (K): H 7.912 7.912 8.583 -0.671 RESID 320 (D): N 117.512 117.512 117.288 0.224 RESID 320 (D): HA 4.201 4.201 4.377 -0.176 RESID 320 (D): C 174.868 174.868 175.068 -0.200 RESID 320 (D): CA 54.471 54.471 55.420 -0.949 RESID 320 (D): CB 38.265 38.265 39.086 -0.821 RESID 320 (D): H 8.883 8.883 7.894 0.990 RESID 321 (D): N 118.725 118.725 117.479 1.246 RESID 321 (D): HA 4.563 4.563 4.442 0.121 RESID 321 (D): C 177.139 177.139 177.729 -0.590 RESID 321 (D): CA 53.378 53.378 54.249 -0.871 RESID 321 (D): CB 40.659 40.659 42.263 -1.604 RESID 321 (D): H 7.241 7.241 7.839 -0.598 RESID 322 (V): N 122.060 122.060 120.374 1.686 RESID 322 (V): HA 3.882 3.882 3.815 0.067 RESID 322 (V): C 176.673 176.673 176.833 -0.160 RESID 322 (V): CA 63.887 63.887 64.861 -0.973 RESID 322 (V): CB 31.268 31.268 31.892 -0.624 RESID 322 (V): H 8.059 8.059 8.416 -0.357 RESID 323 (N): N 117.724 117.724 119.349 -1.625 RESID 323 (N): HA 4.708 4.708 4.807 -0.099 RESID 323 (N): C 174.691 174.691 174.126 0.565 RESID 323 (N): CA 53.828 53.828 53.182 0.645 RESID 323 (N): CB 39.210 39.210 38.789 0.421 RESID 323 (N): H 8.507 8.507 7.918 0.589 RESID 324 (R): N 119.992 119.992 122.542 -2.550 RESID 324 (R): HA 4.628 4.628 4.452 0.176 RESID 324 (R): C 175.853 175.853 173.529 2.324 RESID 324 (R): CA 54.539 54.539 56.508 -1.969 RESID 324 (R): CB 32.345 32.345 30.952 1.393 RESID 324 (R): H 7.961 7.961 7.842 0.119 RESID 325 (L): N 123.936 123.936 119.554 4.382 RESID 325 (L): HA 4.429 4.429 4.953 -0.524 RESID 325 (L): C 177.619 177.619 176.110 1.509 RESID 325 (L): CA 54.733 54.733 53.782 0.951 RESID 325 (L): CB 42.503 42.503 43.106 -0.603 RESID 325 (L): H 8.450 8.450 7.697 0.753 RESID 326 (C): N 123.654 123.654 120.845 2.809 RESID 326 (C): HA 4.452 4.452 4.942 -0.490 RESID 326 (C): C 174.465 174.465 175.470 -1.005 RESID 326 (C): CA 60.451 60.451 56.286 4.165 RESID 326 (C): CB 32.704 32.704 31.554 1.150 RESID 326 (C): H 9.287 9.287 8.406 0.881 RESID 327 (R): N 126.783 126.783 121.387 5.396 RESID 327 (R): HA 4.590 4.590 4.244 0.346 RESID 327 (R): C 175.080 175.080 178.188 -3.108 RESID 327 (R): CA 56.306 56.306 59.084 -2.778 RESID 327 (R): CB 29.088 29.088 29.986 -0.898 RESID 327 (R): H 8.884 8.884 8.650 0.234 RESID 328 (V): N 122.803 122.803 117.498 5.305 RESID 328 (V): HA 4.120 4.120 3.778 0.342 RESID 328 (V): C 176.606 176.606 176.806 -0.200 RESID 328 (V): CA 65.689 65.689 65.497 0.192 RESID 328 (V): CB 32.255 32.255 32.119 0.136 RESID 328 (V): H 9.057 9.057 7.622 1.435 RESID 329 (C): N 117.585 117.585 111.327 6.258 RESID 329 (C): HA 4.963 4.963 4.625 0.338 RESID 329 (C): C 174.506 174.506 175.685 -1.179 RESID 329 (C): CA 58.198 58.198 57.462 0.736 RESID 329 (C): CB 31.534 31.534 27.641 3.893 RESID 329 (C): H 8.360 8.360 7.612 0.748 RESID 330 (A): N 130.535 130.535 124.657 5.878 RESID 330 (A): HA 4.570 4.570 4.358 0.212 RESID 330 (A): C 174.982 174.982 176.376 -1.394 RESID 330 (A): CA 50.436 50.436 51.053 -0.617 RESID 330 (A): CB 19.294 19.294 20.218 -0.924 RESID 330 (A): H 7.056 7.056 7.977 -0.921 RESID 331 (C): N 118.433 118.433 118.589 -0.156 RESID 331 (C): HA 3.599 3.599 4.544 -0.945 RESID 331 (C): C 177.945 177.945 176.342 1.603 RESID 331 (C): CA 60.060 60.060 59.831 0.229 RESID 331 (C): CB 30.473 30.473 28.163 2.310 RESID 331 (C): H 7.091 7.091 8.114 -1.023 RESID 332 (H): N 127.771 127.771 123.829 3.942 RESID 332 (H): HA 4.765 4.765 4.264 0.501 RESID 332 (H): C 174.374 174.374 175.720 -1.346 RESID 332 (H): CA 56.249 56.249 59.611 -3.362 RESID 332 (H): CB 29.003 29.003 29.867 -0.864 RESID 332 (H): H 9.757 9.757 8.899 0.858 RESID 333 (L): N 117.836 117.836 115.144 2.692 RESID 333 (L): HA 4.585 4.585 4.251 0.334 RESID 333 (L): C 177.642 177.642 176.609 1.033 RESID 333 (L): CA 55.702 55.702 55.521 0.181 RESID 333 (L): CB 42.993 42.993 43.119 -0.126 RESID 333 (L): H 8.802 8.802 8.058 0.744 RESID 334 (C): N 118.297 118.297 119.102 -0.805 RESID 334 (C): HA 5.077 5.077 4.629 0.448 RESID 334 (C): C 176.751 176.751 174.859 1.892 RESID 334 (C): CA 58.842 58.842 58.633 0.209 RESID 334 (C): CB 32.434 32.434 26.410 6.024 RESID 334 (C): H 8.331 8.331 8.261 0.070 RESID 335 (G): N 115.884 115.884 112.424 3.460 RESID 335 (G): C 172.074 172.074 173.803 -1.729 RESID 335 (G): CA 45.752 45.752 44.659 1.093 RESID 335 (G): H 8.620 8.620 8.657 -0.037 RESID 336 (G): N 111.245 111.245 108.387 2.858 RESID 336 (G): C 174.098 174.098 173.531 0.567 RESID 336 (G): CA 45.070 45.070 44.470 0.600 RESID 336 (G): H 9.584 9.584 7.340 2.244 RESID 337 (R): N 118.756 118.756 118.617 0.139 RESID 337 (R): HA 4.413 4.413 4.418 -0.005 RESID 337 (R): C 177.621 177.621 176.911 0.710 RESID 337 (R): CA 55.378 55.378 56.184 -0.806 RESID 337 (R): CB 31.238 31.238 29.919 1.319 RESID 337 (R): H 8.831 8.831 8.558 0.273 RESID 338 (Q): N 120.886 120.886 120.136 0.750 RESID 338 (Q): HA 4.363 4.363 4.126 0.237 RESID 338 (Q): C 176.249 176.249 176.035 0.214 RESID 338 (Q): CA 55.665 55.665 58.038 -2.373 RESID 338 (Q): CB 27.891 27.891 28.789 -0.898 RESID 338 (Q): H 9.579 9.579 8.150 1.429 RESID 339 (D): N 117.642 117.642 113.214 4.428 RESID 339 (D): HA 4.636 4.636 4.715 -0.079 RESID 339 (D): CB 41.238 41.238 41.066 0.172 RESID 339 (D): H 9.693 9.693 8.067 1.626 RESID 340 (P): HA 4.140 4.140 4.111 0.029 RESID 340 (P): C 177.556 177.556 178.053 -0.497 RESID 340 (P): CA 65.903 65.903 64.889 1.014 RESID 340 (P): CB 30.065 30.065 31.792 -1.727 RESID 341 (D): N 114.662 114.662 117.835 -3.173 RESID 341 (D): HA 4.614 4.614 4.357 0.257 RESID 341 (D): C 176.392 176.392 176.853 -0.461 RESID 341 (D): CA 54.520 54.520 56.230 -1.710 RESID 341 (D): CB 39.193 39.193 40.535 -1.342 RESID 341 (D): H 9.202 9.202 8.679 0.523 RESID 342 (K): N 117.738 117.738 117.538 0.200 RESID 342 (K): HA 4.382 4.382 4.352 0.030 RESID 342 (K): C 174.980 174.980 176.373 -1.393 RESID 342 (K): CA 54.594 54.594 56.008 -1.414 RESID 342 (K): CB 33.805 33.805 32.391 1.414 RESID 342 (K): H 8.116 8.116 7.446 0.670 RESID 343 (Q): N 119.246 119.246 118.432 0.814 RESID 343 (Q): HA 4.493 4.493 4.254 0.239 RESID 343 (Q): C 176.159 176.159 175.213 0.946 RESID 343 (Q): CA 53.540 53.540 55.602 -2.062 RESID 343 (Q): CB 29.296 29.296 29.962 -0.666 RESID 343 (Q): H 7.132 7.132 7.338 -0.206 RESID 344 (L): N 125.242 125.242 123.661 1.581 RESID 344 (L): HA 4.296 4.296 4.638 -0.342 RESID 344 (L): CA 53.487 53.487 54.255 -0.768 RESID 344 (L): CB 44.468 44.468 44.386 0.082 RESID 344 (L): H 8.226 8.226 8.626 -0.400 RESID 345 (M): N 118.991 118.991 125.203 -6.212 RESID 345 (M): HA 5.427 5.427 4.947 0.480 RESID 345 (M): C 175.081 175.081 174.942 0.139 RESID 345 (M): CA 53.093 53.093 53.938 -0.846 RESID 345 (M): CB 32.895 32.895 35.427 -2.532 RESID 345 (M): H 8.116 8.116 8.285 -0.169 RESID 346 (C): N 124.820 124.820 126.033 -1.213 RESID 346 (C): HA 4.757 4.757 4.916 -0.159 RESID 346 (C): C 177.970 177.970 175.586 2.384 RESID 346 (C): CA 59.850 59.850 57.856 1.994 RESID 346 (C): CB 32.364 32.364 29.984 2.380 RESID 346 (C): H 9.099 9.099 8.528 0.571 RESID 347 (D): N 129.475 129.475 126.832 2.643 RESID 347 (D): HA 4.620 4.620 4.419 0.201 RESID 347 (D): C 174.931 174.931 177.261 -2.330 RESID 347 (D): CA 57.814 57.814 56.825 0.989 RESID 347 (D): CB 40.994 40.994 40.981 0.013 RESID 347 (D): H 9.178 9.178 8.896 0.282 RESID 348 (E): N 124.114 124.114 118.912 5.202 RESID 348 (E): HA 4.869 4.869 4.196 0.673 RESID 348 (E): C 176.511 176.511 176.477 0.034 RESID 348 (E): CA 58.534 58.534 58.280 0.254 RESID 348 (E): CB 30.489 30.489 30.208 0.281 RESID 348 (E): H 9.609 9.609 8.269 1.340 RESID 349 (C): N 118.871 118.871 115.392 3.479 RESID 349 (C): HA 4.804 4.804 4.729 0.075 RESID 349 (C): CB 32.123 32.123 30.607 1.516 RESID 349 (C): H 8.537 8.537 7.671 0.866 RESID 350 (D): HA 4.463 4.463 4.656 -0.193 RESID 350 (D): CA 55.030 55.030 54.394 0.636 RESID 350 (D): CB 41.492 41.492 39.765 1.727 RESID 351 (M): N 117.052 117.052 118.063 -1.011 RESID 351 (M): HA 4.521 4.521 4.699 -0.178 RESID 351 (M): C 173.531 173.531 174.697 -1.166 RESID 351 (M): CA 54.766 54.766 53.470 1.296 RESID 351 (M): CB 34.622 34.622 34.950 -0.328 RESID 351 (M): H 8.096 8.096 7.203 0.893 RESID 352 (A): N 123.002 123.002 121.629 1.373 RESID 352 (A): HA 5.428 5.428 4.787 0.641 RESID 352 (A): C 177.418 177.418 175.682 1.736 RESID 352 (A): CA 50.034 50.034 50.398 -0.363 RESID 352 (A): CB 21.772 21.772 22.028 -0.256 RESID 352 (A): H 8.544 8.544 7.830 0.714 RESID 353 (F): N 116.022 116.022 116.692 -0.670 RESID 353 (F): HA 5.152 5.152 4.796 0.356 RESID 353 (F): C 176.914 176.914 176.697 0.217 RESID 353 (F): CA 56.418 56.418 56.973 -0.555 RESID 353 (F): CB 43.159 43.159 41.862 1.297 RESID 353 (F): H 9.096 9.096 8.092 1.004 RESID 354 (H): N 124.101 124.101 122.915 1.186 RESID 354 (H): HA 4.640 4.640 4.562 0.078 RESID 354 (H): C 180.369 180.369 176.998 3.371 RESID 354 (H): CA 58.792 58.792 56.160 2.632 RESID 354 (H): CB 31.074 31.074 29.918 1.156 RESID 354 (H): H 9.411 9.411 9.019 0.392 RESID 355 (I): N 115.009 115.009 120.928 -5.919 RESID 355 (I): HA 3.940 3.940 3.592 0.348 RESID 355 (I): C 175.470 175.470 176.203 -0.733 RESID 355 (I): CA 65.585 65.585 64.198 1.387 RESID 355 (I): CB 36.300 36.300 37.835 -1.535 RESID 355 (I): H 8.608 8.608 8.016 0.592 RESID 356 (Y): N 110.679 110.679 119.016 -8.337 RESID 356 (Y): HA 4.803 4.803 4.199 0.604 RESID 356 (Y): C 177.068 177.068 177.171 -0.103 RESID 356 (Y): CA 54.982 54.982 61.967 -6.985 RESID 356 (Y): CB 36.755 36.755 37.955 -1.200 RESID 356 (Y): H 6.124 6.124 7.897 -1.773 RESID 357 (C): N 121.562 121.562 117.612 3.950 RESID 357 (C): HA 4.521 4.521 3.931 0.590 RESID 357 (C): C 174.859 174.859 176.421 -1.562 RESID 357 (C): CA 62.320 62.320 60.829 1.491 RESID 357 (C): CB 30.913 30.913 26.955 3.958 RESID 357 (C): H 7.611 7.611 7.562 0.049 RESID 358 (L): N 119.045 119.045 118.816 0.229 RESID 358 (L): HA 4.021 4.021 4.161 -0.140 RESID 358 (L): C 178.009 178.009 176.641 1.368 RESID 358 (L): CA 55.269 55.269 56.715 -1.446 RESID 358 (L): CB 43.900 43.900 42.651 1.249 RESID 358 (L): H 6.411 6.411 8.395 -1.984 RESID 359 (D): N 117.081 117.081 117.169 -0.088 RESID 359 (D): HA 4.883 4.883 4.435 0.448 RESID 359 (D): CA 50.148 50.148 54.087 -3.939 RESID 359 (D): CB 43.474 43.474 40.142 3.332 RESID 359 (D): H 8.156 8.156 7.785 0.371 RESID 361 (P): HA 4.468 4.468 4.159 0.309 RESID 361 (P): C 177.756 177.756 177.502 0.254 RESID 361 (P): CA 63.126 63.126 64.873 -1.747 RESID 361 (P): CB 32.529 32.529 31.565 0.964 RESID 362 (L): N 120.920 120.920 114.988 5.932 RESID 362 (L): HA 4.758 4.758 4.037 0.721 RESID 362 (L): C 177.381 177.381 178.042 -0.661 RESID 362 (L): CA 53.240 53.240 55.952 -2.712 RESID 362 (L): CB 43.893 43.893 41.697 2.196 RESID 362 (L): H 7.819 7.819 7.542 0.277 RESID 363 (S): N 115.231 115.231 111.467 3.764 RESID 363 (S): HA 4.367 4.367 4.062 0.305 RESID 363 (S): C 174.081 174.081 173.585 0.496 RESID 363 (S): CA 59.311 59.311 59.203 0.108 RESID 363 (S): CB 63.714 63.714 62.522 1.192 RESID 363 (S): H 8.914 8.914 8.084 0.830 RESID 364 (S): N 112.875 112.875 114.019 -1.144 RESID 364 (S): HA 4.455 4.455 4.615 -0.160 RESID 364 (S): C 173.006 173.006 172.571 0.435 RESID 364 (S): CA 56.612 56.612 57.712 -1.100 RESID 364 (S): CB 65.059 65.059 65.702 -0.643 RESID 364 (S): H 7.479 7.479 7.894 -0.415 RESID 365 (V): N 123.167 123.167 118.295 4.872 RESID 365 (V): HA 3.865 3.865 4.403 -0.538 RESID 365 (V): CA 61.284 61.284 58.541 2.743 RESID 365 (V): CB 32.126 32.126 32.436 -0.310 RESID 365 (V): H 8.728 8.728 7.927 0.801 RESID 366 (P): HA 4.407 4.407 4.708 -0.301 RESID 366 (P): C 175.813 175.813 177.210 -1.397 RESID 366 (P): CA 63.409 63.409 63.060 0.349 RESID 366 (P): CB 32.350 32.350 31.708 0.642 RESID 367 (S): N 116.072 116.072 113.935 2.137 RESID 367 (S): HA 4.412 4.412 4.248 0.164 RESID 367 (S): C 174.797 174.797 175.414 -0.617 RESID 367 (S): CA 58.597 58.597 59.995 -1.397 RESID 367 (S): CB 64.443 64.443 62.365 2.078 RESID 367 (S): H 8.670 8.670 8.062 0.608 RESID 368 (E): N 122.594 122.594 120.459 2.135 RESID 368 (E): HA 4.175 4.175 4.100 0.075 RESID 368 (E): C 176.420 176.420 176.592 -0.172 RESID 368 (E): CA 57.835 57.835 58.082 -0.247 RESID 368 (E): CB 30.845 30.845 30.101 0.744 RESID 368 (E): H 8.745 8.745 8.188 0.557 RESID 369 (D): N 120.677 120.677 116.735 3.942 RESID 369 (D): HA 4.330 4.330 4.837 -0.507 RESID 369 (D): C 174.213 174.213 175.211 -0.998 RESID 369 (D): CA 57.221 57.221 52.319 4.902 RESID 369 (D): CB 41.352 41.352 42.996 -1.644 RESID 369 (D): H 8.630 8.630 7.738 0.892 RESID 370 (E): N 115.529 115.529 119.132 -3.603 RESID 370 (E): HA 4.846 4.846 4.191 0.655 RESID 370 (E): C 175.061 175.061 175.346 -0.285 RESID 370 (E): CA 54.365 54.365 57.670 -3.305 RESID 370 (E): CB 32.333 32.333 30.288 2.045 RESID 370 (E): H 7.837 7.837 8.523 -0.686 RESID 371 (W): N 123.853 123.853 125.038 -1.185 RESID 371 (W): HA 4.312 4.312 4.486 -0.174 RESID 371 (W): C 171.613 171.613 173.958 -2.345 RESID 371 (W): CA 59.719 59.719 56.587 3.132 RESID 371 (W): CB 31.138 31.138 32.011 -0.873 RESID 371 (W): H 9.168 9.168 8.168 1.000 RESID 372 (Y): N 122.789 122.789 124.002 -1.213 RESID 372 (Y): HA 5.233 5.233 4.971 0.262 RESID 372 (Y): C 173.878 173.878 175.257 -1.379 RESID 372 (Y): CA 54.847 54.847 55.503 -0.656 RESID 372 (Y): CB 41.441 41.441 39.340 2.101 RESID 372 (Y): H 6.917 6.917 7.492 -0.575 RESID 373 (C): N 127.559 127.559 122.883 4.676 RESID 373 (C): HA 3.494 3.494 4.761 -1.267 RESID 373 (C): CA 57.469 57.469 58.057 -0.588 RESID 373 (C): H 9.330 9.330 9.151 0.179 RESID 374 (P): C 178.009 178.009 178.070 -0.061 RESID 374 (P): CA 65.394 65.394 65.925 -0.531 RESID 374 (P): CB 32.145 32.145 31.884 0.261 RESID 375 (E): N 116.741 116.741 116.462 0.279 RESID 375 (E): HA 4.227 4.227 4.174 0.053 RESID 375 (E): C 177.139 177.139 178.639 -1.500 RESID 375 (E): CA 58.436 58.436 58.671 -0.235 RESID 375 (E): CB 30.814 30.814 28.788 2.026 RESID 375 (E): H 8.142 8.142 9.008 -0.866 RESID 376 (C): N 122.428 122.428 120.685 1.743 RESID 376 (C): HA 4.038 4.038 4.296 -0.258 RESID 376 (C): C 176.671 176.671 177.141 -0.470 RESID 376 (C): CA 62.516 62.516 61.706 0.810 RESID 376 (C): CB 31.207 31.207 25.971 5.237 RESID 376 (C): H 8.084 8.084 8.293 -0.209 RESID 377 (R): N 117.649 117.649 119.964 -2.315 RESID 377 (R): HA 3.930 3.930 3.962 -0.033 RESID 377 (R): C 175.223 175.223 177.447 -2.224 RESID 377 (R): CA 56.343 56.343 58.551 -2.208 RESID 377 (R): CB 30.723 30.723 29.723 1.000 RESID 377 (R): H 7.867 7.867 8.374 -0.507 RESID 378 (N): N 119.704 119.704 117.214 2.490 RESID 378 (N): HA 4.695 4.695 4.510 0.185 RESID 378 (N): C 173.930 173.930 175.424 -1.494 RESID 378 (N): CA 53.133 53.133 54.424 -1.291 RESID 378 (N): CB 39.437 39.437 38.412 1.025 RESID 378 (N): H 8.216 8.216 7.804 0.412 N HA C CA CB H RESID 313 (P): ----- -0.127 0.186 0.034 -0.499 ----- RESID 314 (S): 5.151 -0.109 -0.104 1.573 -0.602 2.690 RESID 315 (C): 2.367 0.443 1.193 -1.745 6.211 0.217 RESID 316 (K): 3.021 -0.083 -0.054 -0.154 -0.582 0.403 RESID 317 (H): 4.676 -0.215 2.728 3.408 0.104 0.566 RESID 318 (C): -1.909 0.206 1.920 0.768 2.225 0.143 RESID 319 (K): -4.988 -0.376 -1.314 1.465 -3.363 -0.671 RESID 320 (D): 0.224 -0.176 -0.200 -0.949 -0.821 0.990 RESID 321 (D): 1.246 0.121 -0.590 -0.871 -1.604 -0.598 RESID 322 (V): 1.686 0.067 -0.160 -0.973 -0.624 -0.357 RESID 323 (N): -1.625 -0.099 0.565 0.645 0.421 0.589 RESID 324 (R): -2.550 0.176 2.324 -1.969 1.393 0.119 RESID 325 (L): 4.382 -0.524 1.509 0.951 -0.603 0.753 RESID 326 (C): 2.809 -0.490 -1.005 4.165 1.150 0.881 RESID 327 (R): 5.396 0.346 -3.108 -2.778 -0.898 0.234 RESID 328 (V): 5.305 0.342 -0.200 0.192 0.136 1.435 RESID 329 (C): 6.258 0.338 -1.179 0.736 3.893 0.748 RESID 330 (A): 5.878 0.212 -1.394 -0.617 -0.924 -0.921 RESID 331 (C): -0.156 -0.945 1.603 0.229 2.310 -1.023 RESID 332 (H): 3.942 0.501 -1.346 -3.362 -0.864 0.858 RESID 333 (L): 2.692 0.334 1.033 0.181 -0.126 0.744 RESID 334 (C): -0.805 0.448 1.892 0.209 6.024 0.070 RESID 335 (G): 3.460 ----- -1.729 1.093 ----- -0.037 RESID 336 (G): 2.858 ----- 0.567 0.600 ----- 2.244 RESID 337 (R): 0.139 -0.005 0.710 -0.806 1.319 0.273 RESID 338 (Q): 0.750 0.237 0.214 -2.373 -0.898 1.429 RESID 339 (D): 4.428 -0.079 ----- ----- 0.172 1.626 RESID 340 (P): ----- 0.029 -0.497 1.014 -1.727 ----- RESID 341 (D): -3.173 0.257 -0.461 -1.710 -1.342 0.523 RESID 342 (K): 0.200 0.030 -1.393 -1.414 1.414 0.670 RESID 343 (Q): 0.814 0.239 0.946 -2.062 -0.666 -0.206 RESID 344 (L): 1.581 -0.342 ----- -0.768 0.082 -0.400 RESID 345 (M): -6.212 0.480 0.139 -0.846 -2.532 -0.169 RESID 346 (C): -1.213 -0.159 2.384 1.994 2.380 0.571 RESID 347 (D): 2.643 0.201 -2.330 0.989 0.013 0.282 RESID 348 (E): 5.202 0.673 0.034 0.254 0.281 1.340 RESID 349 (C): 3.479 0.075 ----- ----- 1.516 0.866 RESID 350 (D): ----- -0.193 ----- 0.636 1.727 ----- RESID 351 (M): -1.011 -0.178 -1.166 1.296 -0.328 0.893 RESID 352 (A): 1.373 0.641 1.736 -0.363 -0.256 0.714 RESID 353 (F): -0.670 0.356 0.217 -0.555 1.297 1.004 RESID 354 (H): 1.186 0.078 3.371 2.632 1.156 0.392 RESID 355 (I): -5.919 0.348 -0.733 1.387 -1.535 0.592 RESID 356 (Y): -8.337 0.604 -0.103 -6.985 -1.200 -1.773 RESID 357 (C): 3.950 0.590 -1.562 1.491 3.958 0.049 RESID 358 (L): 0.229 -0.140 1.368 -1.446 1.249 -1.984 RESID 359 (D): -0.088 0.448 ----- -3.939 3.332 0.371 RESID 361 (P): ----- 0.309 0.254 -1.747 0.964 ----- RESID 362 (L): 5.932 0.721 -0.661 -2.712 2.196 0.277 RESID 363 (S): 3.764 0.305 0.496 0.108 1.192 0.830 RESID 364 (S): -1.144 -0.160 0.435 -1.100 -0.643 -0.415 RESID 365 (V): 4.872 -0.538 ----- 2.743 -0.310 0.801 RESID 366 (P): ----- -0.301 -1.397 0.349 0.642 ----- RESID 367 (S): 2.137 0.164 -0.617 -1.397 2.078 0.608 RESID 368 (E): 2.135 0.075 -0.172 -0.247 0.744 0.557 RESID 369 (D): 3.942 -0.507 -0.998 4.902 -1.644 0.892 RESID 370 (E): -3.603 0.655 -0.285 -3.305 2.045 -0.686 RESID 371 (W): -1.185 -0.174 -2.345 3.132 -0.873 1.000 RESID 372 (Y): -1.213 0.262 -1.379 -0.656 2.101 -0.575 RESID 373 (C): 4.676 -1.267 ----- -0.588 ----- 0.179 RESID 374 (P): ----- ----- -0.061 -0.531 0.261 ----- RESID 375 (E): 0.279 0.053 -1.500 -0.235 2.026 -0.866 RESID 376 (C): 1.743 -0.258 -0.470 0.810 5.237 -0.209 RESID 377 (R): -2.315 -0.033 -2.224 -2.208 1.000 -0.507 RESID 378 (N): 2.490 0.185 -1.494 -1.291 1.025 0.412 DATA CS_STAT_INFO N RMS: 3.431 ppm Count: 60 Average Difference: -1.156 +/- 3.258 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 68 Average Difference: -0.033 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.353 ppm Count: 58 Average Difference: 0.110 +/- 1.360 ppm DATA CS_STAT_INFO CA RMS: 1.952 ppm Count: 64 Average Difference: 0.199 +/- 1.957 ppm DATA CS_STAT_INFO CB RMS: 1.983 ppm Count: 62 Average Difference: -0.642 +/- 1.891 ppm DATA CS_STAT_INFO HN RMS: 0.888 ppm Count: 60 Average Difference: -0.316 +/- 0.837 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 112.022 -1.737 RESID 312 (G): CA 44.523 44.523 44.700 -0.177 RESID 312 (G): H 7.817 7.817 7.982 -0.165 RESID 313 (P): HA 4.415 4.415 4.463 -0.048 RESID 313 (P): C 176.854 176.854 176.846 0.008 RESID 313 (P): CA 62.562 62.562 62.531 0.031 RESID 313 (P): CB 31.580 31.580 32.081 -0.502 RESID 314 (S): N 120.611 120.611 114.480 6.131 RESID 314 (S): HA 4.298 4.298 4.295 0.003 RESID 314 (S): C 174.802 174.802 174.533 0.269 RESID 314 (S): CA 60.521 60.521 58.829 1.692 RESID 314 (S): CB 63.330 63.330 63.647 -0.317 RESID 314 (S): H 10.420 10.420 7.654 2.766 RESID 315 (C): N 125.169 125.169 122.091 3.078 RESID 315 (C): HA 4.701 4.701 4.261 0.440 RESID 315 (C): C 176.863 176.863 176.095 0.768 RESID 315 (C): CA 58.063 58.063 59.963 -1.900 RESID 315 (C): CB 32.418 32.418 26.040 6.378 RESID 315 (C): H 9.167 9.167 9.278 -0.111 RESID 316 (K): N 127.185 127.185 121.352 5.833 RESID 316 (K): HA 3.986 3.986 4.023 -0.037 RESID 316 (K): C 176.325 176.325 175.912 0.413 RESID 316 (K): CA 57.907 57.907 57.919 -0.012 RESID 316 (K): CB 31.933 31.933 32.237 -0.304 RESID 316 (K): H 8.968 8.968 8.607 0.361 RESID 317 (H): N 121.605 121.605 115.570 6.035 RESID 317 (H): HA 4.360 4.360 4.655 -0.295 RESID 317 (H): C 176.401 176.401 174.373 2.028 RESID 317 (H): CA 59.410 59.410 55.820 3.590 RESID 317 (H): CB 31.017 31.017 30.487 0.530 RESID 317 (H): H 8.874 8.874 8.000 0.874 RESID 318 (C): N 115.147 115.147 118.425 -3.278 RESID 318 (C): HA 4.843 4.843 4.752 0.091 RESID 318 (C): C 176.920 176.920 175.284 1.636 RESID 318 (C): CA 57.926 57.926 57.724 0.202 RESID 318 (C): CB 31.925 31.925 29.702 2.223 RESID 318 (C): H 8.086 8.086 7.444 0.642 RESID 319 (K): N 119.689 119.689 125.069 -5.380 RESID 319 (K): HA 3.883 3.883 4.047 -0.164 RESID 319 (K): C 174.683 174.683 176.264 -1.581 RESID 319 (K): CA 57.642 57.642 58.099 -0.458 RESID 319 (K): CB 28.435 28.435 32.586 -4.151 RESID 319 (K): H 7.912 7.912 8.714 -0.802 RESID 320 (D): N 117.512 117.512 115.745 1.767 RESID 320 (D): HA 4.201 4.201 4.509 -0.308 RESID 320 (D): C 174.868 174.868 174.541 0.327 RESID 320 (D): CA 54.471 54.471 54.614 -0.143 RESID 320 (D): CB 38.265 38.265 39.635 -1.370 RESID 320 (D): H 8.883 8.883 8.218 0.665 RESID 321 (D): N 118.725 118.725 118.844 -0.119 RESID 321 (D): HA 4.563 4.563 4.647 -0.084 RESID 321 (D): C 177.139 177.139 177.754 -0.615 RESID 321 (D): CA 53.378 53.378 53.598 -0.220 RESID 321 (D): CB 40.659 40.659 41.619 -0.960 RESID 321 (D): H 7.241 7.241 8.163 -0.922 RESID 322 (V): N 122.060 122.060 123.584 -1.524 RESID 322 (V): HA 3.882 3.882 3.831 0.051 RESID 322 (V): C 176.673 176.673 176.685 -0.012 RESID 322 (V): CA 63.887 63.887 64.191 -0.304 RESID 322 (V): CB 31.268 31.268 31.939 -0.671 RESID 322 (V): H 8.059 8.059 8.455 -0.396 RESID 323 (N): N 117.724 117.724 115.536 2.188 RESID 323 (N): HA 4.708 4.708 4.749 -0.041 RESID 323 (N): C 174.691 174.691 174.725 -0.034 RESID 323 (N): CA 53.828 53.828 53.279 0.549 RESID 323 (N): CB 39.210 39.210 38.499 0.711 RESID 323 (N): H 8.507 8.507 8.259 0.248 RESID 324 (R): N 119.992 119.992 118.513 1.479 RESID 324 (R): HA 4.628 4.628 4.491 0.137 RESID 324 (R): C 175.853 175.853 174.272 1.581 RESID 324 (R): CA 54.539 54.539 55.371 -0.832 RESID 324 (R): CB 32.345 32.345 32.816 -0.471 RESID 324 (R): H 7.961 7.961 7.337 0.624 RESID 325 (L): N 123.936 123.936 123.897 0.039 RESID 325 (L): HA 4.429 4.429 4.454 -0.025 RESID 325 (L): C 177.619 177.619 176.738 0.881 RESID 325 (L): CA 54.733 54.733 54.012 0.721 RESID 325 (L): CB 42.503 42.503 44.226 -1.723 RESID 325 (L): H 8.450 8.450 8.327 0.123 RESID 326 (C): N 123.654 123.654 123.172 0.482 RESID 326 (C): HA 4.452 4.452 4.838 -0.386 RESID 326 (C): C 174.465 174.465 175.745 -1.280 RESID 326 (C): CA 60.451 60.451 56.692 3.759 RESID 326 (C): CB 32.704 32.704 31.363 1.341 RESID 326 (C): H 9.287 9.287 8.346 0.941 RESID 327 (R): N 126.783 126.783 121.370 5.413 RESID 327 (R): HA 4.590 4.590 4.182 0.408 RESID 327 (R): C 175.080 175.080 177.835 -2.755 RESID 327 (R): CA 56.306 56.306 59.039 -2.733 RESID 327 (R): CB 29.088 29.088 29.953 -0.865 RESID 327 (R): H 8.884 8.884 8.570 0.314 RESID 328 (V): N 122.803 122.803 117.077 5.726 RESID 328 (V): HA 4.120 4.120 3.842 0.278 RESID 328 (V): C 176.606 176.606 177.005 -0.399 RESID 328 (V): CA 65.689 65.689 65.359 0.330 RESID 328 (V): CB 32.255 32.255 31.890 0.365 RESID 328 (V): H 9.057 9.057 7.792 1.265 RESID 329 (C): N 117.585 117.585 110.779 6.806 RESID 329 (C): HA 4.963 4.963 4.784 0.179 RESID 329 (C): C 174.506 174.506 175.028 -0.522 RESID 329 (C): CA 58.198 58.198 56.927 1.271 RESID 329 (C): CB 31.534 31.534 26.573 4.962 RESID 329 (C): H 8.360 8.360 7.583 0.777 RESID 330 (A): N 130.535 130.535 123.107 7.428 RESID 330 (A): HA 4.570 4.570 4.370 0.200 RESID 330 (A): C 174.982 174.982 175.955 -0.973 RESID 330 (A): CA 50.436 50.436 51.178 -0.742 RESID 330 (A): CB 19.294 19.294 19.905 -0.611 RESID 330 (A): H 7.056 7.056 7.766 -0.710 RESID 331 (C): N 118.433 118.433 119.100 -0.667 RESID 331 (C): HA 3.599 3.599 4.616 -1.017 RESID 331 (C): C 177.945 177.945 176.181 1.764 RESID 331 (C): CA 60.060 60.060 59.516 0.544 RESID 331 (C): CB 30.473 30.473 28.432 2.041 RESID 331 (C): H 7.091 7.091 8.533 -1.442 RESID 332 (H): N 127.771 127.771 124.171 3.600 RESID 332 (H): HA 4.765 4.765 4.283 0.482 RESID 332 (H): C 174.374 174.374 175.453 -1.079 RESID 332 (H): CA 56.249 56.249 59.943 -3.694 RESID 332 (H): CB 29.003 29.003 30.181 -1.178 RESID 332 (H): H 9.757 9.757 8.852 0.905 RESID 333 (L): N 117.836 117.836 115.092 2.744 RESID 333 (L): HA 4.585 4.585 4.400 0.185 RESID 333 (L): C 177.642 177.642 178.396 -0.754 RESID 333 (L): CA 55.702 55.702 55.635 0.067 RESID 333 (L): CB 42.993 42.993 42.986 0.007 RESID 333 (L): H 8.802 8.802 7.961 0.841 RESID 334 (C): N 118.297 118.297 118.102 0.195 RESID 334 (C): HA 5.077 5.077 4.360 0.717 RESID 334 (C): C 176.751 176.751 176.490 0.261 RESID 334 (C): CA 58.842 58.842 60.264 -1.422 RESID 334 (C): CB 32.434 32.434 27.572 4.862 RESID 334 (C): H 8.331 8.331 8.407 -0.076 RESID 335 (G): N 115.884 115.884 107.686 8.198 RESID 335 (G): C 172.074 172.074 174.090 -2.016 RESID 335 (G): CA 45.752 45.752 45.234 0.518 RESID 335 (G): H 8.620 8.620 8.498 0.122 RESID 336 (G): N 111.245 111.245 106.462 4.783 RESID 336 (G): C 174.098 174.098 173.995 0.103 RESID 336 (G): CA 45.070 45.070 43.819 1.251 RESID 336 (G): H 9.584 9.584 8.000 1.584 RESID 337 (R): N 118.756 118.756 118.622 0.134 RESID 337 (R): HA 4.413 4.413 4.461 -0.048 RESID 337 (R): C 177.621 177.621 175.745 1.876 RESID 337 (R): CA 55.378 55.378 55.512 -0.134 RESID 337 (R): CB 31.238 31.238 30.744 0.494 RESID 337 (R): H 8.831 8.831 8.522 0.309 RESID 338 (Q): N 120.886 120.886 120.193 0.693 RESID 338 (Q): HA 4.363 4.363 4.141 0.222 RESID 338 (Q): C 176.249 176.249 174.901 1.348 RESID 338 (Q): CA 55.665 55.665 55.851 -0.186 RESID 338 (Q): CB 27.891 27.891 28.904 -1.013 RESID 338 (Q): H 9.579 9.579 7.666 1.913 RESID 339 (D): N 117.642 117.642 120.628 -2.986 RESID 339 (D): HA 4.636 4.636 4.330 0.306 RESID 339 (D): CB 41.238 41.238 39.614 1.624 RESID 339 (D): H 9.693 9.693 8.455 1.238 RESID 340 (P): HA 4.140 4.140 4.185 -0.045 RESID 340 (P): C 177.556 177.556 177.863 -0.307 RESID 340 (P): CA 65.903 65.903 64.335 1.568 RESID 340 (P): CB 30.065 30.065 32.102 -2.038 RESID 341 (D): N 114.662 114.662 115.907 -1.245 RESID 341 (D): HA 4.614 4.614 4.427 0.187 RESID 341 (D): C 176.392 176.392 176.641 -0.249 RESID 341 (D): CA 54.520 54.520 56.061 -1.541 RESID 341 (D): CB 39.193 39.193 39.517 -0.323 RESID 341 (D): H 9.202 9.202 8.684 0.518 RESID 342 (K): N 117.738 117.738 118.321 -0.583 RESID 342 (K): HA 4.382 4.382 4.423 -0.041 RESID 342 (K): C 174.980 174.980 176.020 -1.040 RESID 342 (K): CA 54.594 54.594 55.636 -1.042 RESID 342 (K): CB 33.805 33.805 32.265 1.540 RESID 342 (K): H 8.116 8.116 7.429 0.687 RESID 343 (Q): N 119.246 119.246 119.650 -0.404 RESID 343 (Q): HA 4.493 4.493 4.299 0.194 RESID 343 (Q): C 176.159 176.159 175.140 1.019 RESID 343 (Q): CA 53.540 53.540 55.686 -2.146 RESID 343 (Q): CB 29.296 29.296 29.009 0.287 RESID 343 (Q): H 7.132 7.132 7.468 -0.336 RESID 344 (L): N 125.242 125.242 126.837 -1.595 RESID 344 (L): HA 4.296 4.296 4.848 -0.552 RESID 344 (L): CA 53.487 53.487 54.485 -0.998 RESID 344 (L): CB 44.468 44.468 45.702 -1.234 RESID 344 (L): H 8.226 8.226 8.555 -0.329 RESID 345 (M): N 118.991 118.991 123.965 -4.974 RESID 345 (M): HA 5.427 5.427 5.043 0.384 RESID 345 (M): C 175.081 175.081 174.797 0.284 RESID 345 (M): CA 53.093 53.093 54.087 -0.994 RESID 345 (M): CB 32.895 32.895 36.182 -3.288 RESID 345 (M): H 8.116 8.116 8.331 -0.215 RESID 346 (C): N 124.820 124.820 126.225 -1.405 RESID 346 (C): HA 4.757 4.757 4.690 0.067 RESID 346 (C): C 177.970 177.970 175.083 2.887 RESID 346 (C): CA 59.850 59.850 59.437 0.413 RESID 346 (C): CB 32.364 32.364 27.695 4.668 RESID 346 (C): H 9.099 9.099 8.352 0.747 RESID 347 (D): N 129.475 129.475 127.099 2.376 RESID 347 (D): HA 4.620 4.620 4.479 0.141 RESID 347 (D): C 174.931 174.931 177.333 -2.402 RESID 347 (D): CA 57.814 57.814 56.691 1.123 RESID 347 (D): CB 40.994 40.994 41.250 -0.256 RESID 347 (D): H 9.178 9.178 8.799 0.379 RESID 348 (E): N 124.114 124.114 117.177 6.937 RESID 348 (E): HA 4.869 4.869 4.254 0.615 RESID 348 (E): C 176.511 176.511 175.968 0.543 RESID 348 (E): CA 58.534 58.534 57.395 1.139 RESID 348 (E): CB 30.489 30.489 30.630 -0.141 RESID 348 (E): H 9.609 9.609 8.666 0.943 RESID 349 (C): N 118.871 118.871 118.564 0.307 RESID 349 (C): HA 4.804 4.804 4.677 0.127 RESID 349 (C): CB 32.123 32.123 30.067 2.056 RESID 349 (C): H 8.537 8.537 7.399 1.138 RESID 350 (D): HA 4.463 4.463 4.540 -0.077 RESID 350 (D): CA 55.030 55.030 54.869 0.161 RESID 350 (D): CB 41.492 41.492 40.227 1.264 RESID 351 (M): N 117.052 117.052 118.776 -1.724 RESID 351 (M): HA 4.521 4.521 4.598 -0.077 RESID 351 (M): C 173.531 173.531 174.924 -1.393 RESID 351 (M): CA 54.766 54.766 55.298 -0.532 RESID 351 (M): CB 34.622 34.622 34.425 0.197 RESID 351 (M): H 8.096 8.096 7.490 0.606 RESID 352 (A): N 123.002 123.002 124.484 -1.482 RESID 352 (A): HA 5.428 5.428 5.066 0.362 RESID 352 (A): C 177.418 177.418 176.537 0.881 RESID 352 (A): CA 50.034 50.034 50.382 -0.348 RESID 352 (A): CB 21.772 21.772 21.109 0.663 RESID 352 (A): H 8.544 8.544 8.165 0.379 RESID 353 (F): N 116.022 116.022 117.142 -1.120 RESID 353 (F): HA 5.152 5.152 4.800 0.352 RESID 353 (F): C 176.914 176.914 176.467 0.447 RESID 353 (F): CA 56.418 56.418 57.357 -0.939 RESID 353 (F): CB 43.159 43.159 41.161 1.998 RESID 353 (F): H 9.096 9.096 8.181 0.914 RESID 354 (H): N 124.101 124.101 125.085 -0.984 RESID 354 (H): HA 4.640 4.640 4.564 0.076 RESID 354 (H): C 180.369 180.369 176.857 3.512 RESID 354 (H): CA 58.792 58.792 56.058 2.734 RESID 354 (H): CB 31.074 31.074 29.624 1.450 RESID 354 (H): H 9.411 9.411 9.207 0.204 RESID 355 (I): N 115.009 115.009 121.116 -6.107 RESID 355 (I): HA 3.940 3.940 3.665 0.275 RESID 355 (I): C 175.470 175.470 176.021 -0.551 RESID 355 (I): CA 65.585 65.585 64.329 1.256 RESID 355 (I): CB 36.300 36.300 38.134 -1.834 RESID 355 (I): H 8.608 8.608 8.241 0.367 RESID 356 (Y): N 110.679 110.679 118.881 -8.202 RESID 356 (Y): HA 4.803 4.803 4.267 0.536 RESID 356 (Y): C 177.068 177.068 177.049 0.019 RESID 356 (Y): CA 54.982 54.982 61.878 -6.896 RESID 356 (Y): CB 36.755 36.755 38.311 -1.556 RESID 356 (Y): H 6.124 6.124 8.019 -1.895 RESID 357 (C): N 121.562 121.562 117.464 4.098 RESID 357 (C): HA 4.521 4.521 4.092 0.429 RESID 357 (C): C 174.859 174.859 176.256 -1.397 RESID 357 (C): CA 62.320 62.320 60.591 1.729 RESID 357 (C): CB 30.913 30.913 26.458 4.455 RESID 357 (C): H 7.611 7.611 7.975 -0.364 RESID 358 (L): N 119.045 119.045 119.933 -0.888 RESID 358 (L): HA 4.021 4.021 4.210 -0.189 RESID 358 (L): C 178.009 178.009 176.318 1.691 RESID 358 (L): CA 55.269 55.269 56.578 -1.309 RESID 358 (L): CB 43.900 43.900 42.730 1.170 RESID 358 (L): H 6.411 6.411 8.258 -1.847 RESID 359 (D): N 117.081 117.081 116.815 0.266 RESID 359 (D): HA 4.883 4.883 4.513 0.370 RESID 359 (D): CA 50.148 50.148 54.226 -4.078 RESID 359 (D): CB 43.474 43.474 40.301 3.173 RESID 359 (D): H 8.156 8.156 7.616 0.540 RESID 361 (P): HA 4.468 4.468 4.199 0.270 RESID 361 (P): C 177.756 177.756 176.236 1.520 RESID 361 (P): CA 63.126 63.126 64.167 -1.041 RESID 361 (P): CB 32.529 32.529 31.852 0.677 RESID 362 (L): N 120.920 120.920 119.674 1.246 RESID 362 (L): HA 4.758 4.758 4.345 0.413 RESID 362 (L): C 177.381 177.381 176.371 1.010 RESID 362 (L): CA 53.240 53.240 54.662 -1.422 RESID 362 (L): CB 43.893 43.893 42.625 1.268 RESID 362 (L): H 7.819 7.819 7.490 0.329 RESID 363 (S): N 115.231 115.231 115.499 -0.268 RESID 363 (S): HA 4.367 4.367 4.640 -0.273 RESID 363 (S): C 174.081 174.081 173.289 0.792 RESID 363 (S): CA 59.311 59.311 58.121 1.190 RESID 363 (S): CB 63.714 63.714 63.909 -0.195 RESID 363 (S): H 8.914 8.914 8.489 0.425 RESID 364 (S): N 112.875 112.875 116.782 -3.907 RESID 364 (S): HA 4.455 4.455 4.648 -0.193 RESID 364 (S): C 173.006 173.006 173.276 -0.270 RESID 364 (S): CA 56.612 56.612 57.086 -0.474 RESID 364 (S): CB 65.059 65.059 64.237 0.822 RESID 364 (S): H 7.479 7.479 7.633 -0.154 RESID 365 (V): N 123.167 123.167 125.660 -2.493 RESID 365 (V): HA 3.865 3.865 4.213 -0.348 RESID 365 (V): CA 61.284 61.284 60.693 0.591 RESID 365 (V): CB 32.126 32.126 31.623 0.502 RESID 365 (V): H 8.728 8.728 8.465 0.263 RESID 366 (P): HA 4.407 4.407 4.309 0.098 RESID 366 (P): C 175.813 175.813 176.717 -0.904 RESID 366 (P): CA 63.409 63.409 63.025 0.384 RESID 366 (P): CB 32.350 32.350 31.881 0.469 RESID 367 (S): N 116.072 116.072 112.524 3.548 RESID 367 (S): HA 4.412 4.412 4.090 0.322 RESID 367 (S): C 174.797 174.797 174.974 -0.177 RESID 367 (S): CA 58.597 58.597 59.740 -1.143 RESID 367 (S): CB 64.443 64.443 62.229 2.214 RESID 367 (S): H 8.670 8.670 7.979 0.691 RESID 368 (E): N 122.594 122.594 119.259 3.335 RESID 368 (E): HA 4.175 4.175 4.167 0.008 RESID 368 (E): C 176.420 176.420 176.197 0.223 RESID 368 (E): CA 57.835 57.835 57.839 -0.004 RESID 368 (E): CB 30.845 30.845 29.818 1.027 RESID 368 (E): H 8.745 8.745 8.153 0.592 RESID 369 (D): N 120.677 120.677 116.051 4.626 RESID 369 (D): HA 4.330 4.330 4.695 -0.365 RESID 369 (D): C 174.213 174.213 175.026 -0.813 RESID 369 (D): CA 57.221 57.221 52.323 4.898 RESID 369 (D): CB 41.352 41.352 42.036 -0.684 RESID 369 (D): H 8.630 8.630 7.644 0.986 RESID 370 (E): N 115.529 115.529 119.371 -3.842 RESID 370 (E): HA 4.846 4.846 4.162 0.684 RESID 370 (E): C 175.061 175.061 175.437 -0.376 RESID 370 (E): CA 54.365 54.365 56.369 -2.004 RESID 370 (E): CB 32.333 32.333 28.375 3.958 RESID 370 (E): H 7.837 7.837 8.550 -0.713 RESID 371 (W): N 123.853 123.853 125.897 -2.044 RESID 371 (W): HA 4.312 4.312 4.758 -0.446 RESID 371 (W): C 171.613 171.613 173.229 -1.616 RESID 371 (W): CA 59.719 59.719 55.978 3.741 RESID 371 (W): CB 31.138 31.138 30.275 0.863 RESID 371 (W): H 9.168 9.168 7.883 1.285 RESID 372 (Y): N 122.789 122.789 121.927 0.862 RESID 372 (Y): HA 5.233 5.233 4.297 0.936 RESID 372 (Y): C 173.878 173.878 174.987 -1.109 RESID 372 (Y): CA 54.847 54.847 55.176 -0.329 RESID 372 (Y): CB 41.441 41.441 40.629 0.812 RESID 372 (Y): H 6.917 6.917 7.848 -0.931 RESID 373 (C): N 127.559 127.559 118.236 9.323 RESID 373 (C): HA 3.494 3.494 4.022 -0.528 RESID 373 (C): CA 57.469 57.469 57.042 0.427 RESID 373 (C): H 9.330 9.330 8.364 0.966 RESID 374 (P): C 178.009 178.009 178.403 -0.394 RESID 374 (P): CA 65.394 65.394 65.901 -0.507 RESID 374 (P): CB 32.145 32.145 31.845 0.300 RESID 375 (E): N 116.741 116.741 115.388 1.353 RESID 375 (E): HA 4.227 4.227 4.064 0.163 RESID 375 (E): C 177.139 177.139 177.567 -0.428 RESID 375 (E): CA 58.436 58.436 58.604 -0.168 RESID 375 (E): CB 30.814 30.814 28.469 2.345 RESID 375 (E): H 8.142 8.142 8.770 -0.628 RESID 376 (C): N 122.428 122.428 118.209 4.219 RESID 376 (C): HA 4.038 4.038 4.167 -0.129 RESID 376 (C): C 176.671 176.671 177.132 -0.461 RESID 376 (C): CA 62.516 62.516 61.455 1.062 RESID 376 (C): CB 31.207 31.207 26.695 4.512 RESID 376 (C): H 8.084 8.084 7.622 0.462 RESID 377 (R): N 117.649 117.649 118.138 -0.489 RESID 377 (R): HA 3.930 3.930 4.138 -0.208 RESID 377 (R): C 175.223 175.223 175.457 -0.234 RESID 377 (R): CA 56.343 56.343 57.160 -0.817 RESID 377 (R): CB 30.723 30.723 30.527 0.195 RESID 377 (R): H 7.867 7.867 7.825 0.042 RESID 378 (N): N 119.704 119.704 115.212 4.492 RESID 378 (N): HA 4.695 4.695 4.497 0.198 RESID 378 (N): C 173.930 173.930 174.309 -0.379 RESID 378 (N): CA 53.133 53.133 53.758 -0.625 RESID 378 (N): CB 39.437 39.437 37.077 2.360 RESID 378 (N): H 8.216 8.216 7.521 0.695 N HA C CA CB H RESID 313 (P): ----- -0.048 0.008 0.031 -0.502 ----- RESID 314 (S): 6.131 0.003 0.269 1.692 -0.317 2.766 RESID 315 (C): 3.078 0.440 0.768 -1.900 6.378 -0.111 RESID 316 (K): 5.833 -0.037 0.413 -0.012 -0.304 0.361 RESID 317 (H): 6.035 -0.295 2.028 3.590 0.530 0.874 RESID 318 (C): -3.278 0.091 1.636 0.202 2.223 0.642 RESID 319 (K): -5.380 -0.164 -1.581 -0.458 -4.151 -0.802 RESID 320 (D): 1.767 -0.308 0.327 -0.143 -1.370 0.665 RESID 321 (D): -0.119 -0.084 -0.615 -0.220 -0.960 -0.922 RESID 322 (V): -1.524 0.051 -0.012 -0.304 -0.671 -0.396 RESID 323 (N): 2.188 -0.041 -0.034 0.549 0.711 0.248 RESID 324 (R): 1.479 0.137 1.581 -0.832 -0.471 0.624 RESID 325 (L): 0.039 -0.025 0.881 0.721 -1.723 0.123 RESID 326 (C): 0.482 -0.386 -1.280 3.759 1.341 0.941 RESID 327 (R): 5.413 0.408 -2.755 -2.733 -0.865 0.314 RESID 328 (V): 5.726 0.278 -0.399 0.330 0.365 1.265 RESID 329 (C): 6.806 0.179 -0.522 1.271 4.962 0.777 RESID 330 (A): 7.428 0.200 -0.973 -0.742 -0.611 -0.710 RESID 331 (C): -0.667 -1.017 1.764 0.544 2.041 -1.442 RESID 332 (H): 3.600 0.482 -1.079 -3.694 -1.178 0.905 RESID 333 (L): 2.744 0.185 -0.754 0.067 0.007 0.841 RESID 334 (C): 0.195 0.717 0.261 -1.422 4.862 -0.076 RESID 335 (G): 8.198 ----- -2.016 0.518 ----- 0.122 RESID 336 (G): 4.783 ----- 0.103 1.251 ----- 1.584 RESID 337 (R): 0.134 -0.048 1.876 -0.134 0.494 0.309 RESID 338 (Q): 0.693 0.222 1.348 -0.186 -1.013 1.913 RESID 339 (D): -2.986 0.306 ----- ----- 1.624 1.238 RESID 340 (P): ----- -0.045 -0.307 1.568 -2.038 ----- RESID 341 (D): -1.245 0.187 -0.249 -1.541 -0.323 0.518 RESID 342 (K): -0.583 -0.041 -1.040 -1.042 1.540 0.687 RESID 343 (Q): -0.404 0.194 1.019 -2.146 0.287 -0.336 RESID 344 (L): -1.595 -0.552 ----- -0.998 -1.234 -0.329 RESID 345 (M): -4.974 0.384 0.284 -0.994 -3.288 -0.215 RESID 346 (C): -1.405 0.067 2.887 0.413 4.668 0.747 RESID 347 (D): 2.376 0.141 -2.402 1.123 -0.256 0.379 RESID 348 (E): 6.937 0.615 0.543 1.139 -0.141 0.943 RESID 349 (C): 0.307 0.127 ----- ----- 2.056 1.138 RESID 350 (D): ----- -0.077 ----- 0.161 1.264 ----- RESID 351 (M): -1.724 -0.077 -1.393 -0.532 0.197 0.606 RESID 352 (A): -1.482 0.362 0.881 -0.348 0.663 0.379 RESID 353 (F): -1.120 0.352 0.447 -0.939 1.998 0.914 RESID 354 (H): -0.984 0.076 3.512 2.734 1.450 0.204 RESID 355 (I): -6.107 0.275 -0.551 1.256 -1.834 0.367 RESID 356 (Y): -8.202 0.536 0.019 -6.896 -1.556 -1.895 RESID 357 (C): 4.098 0.429 -1.397 1.729 4.455 -0.364 RESID 358 (L): -0.888 -0.189 1.691 -1.309 1.170 -1.847 RESID 359 (D): 0.266 0.370 ----- -4.078 3.173 0.540 RESID 361 (P): ----- 0.270 1.520 -1.041 0.677 ----- RESID 362 (L): 1.246 0.413 1.010 -1.422 1.268 0.329 RESID 363 (S): -0.268 -0.273 0.792 1.190 -0.195 0.425 RESID 364 (S): -3.907 -0.193 -0.270 -0.474 0.822 -0.154 RESID 365 (V): -2.493 -0.348 ----- 0.591 0.502 0.263 RESID 366 (P): ----- 0.098 -0.904 0.384 0.469 ----- RESID 367 (S): 3.548 0.322 -0.177 -1.143 2.214 0.691 RESID 368 (E): 3.335 0.008 0.223 -0.004 1.027 0.592 RESID 369 (D): 4.626 -0.365 -0.813 4.898 -0.684 0.986 RESID 370 (E): -3.842 0.684 -0.376 -2.004 3.958 -0.713 RESID 371 (W): -2.044 -0.446 -1.616 3.741 0.863 1.285 RESID 372 (Y): 0.862 0.936 -1.109 -0.329 0.812 -0.931 RESID 373 (C): 9.323 -0.528 ----- 0.427 ----- 0.966 RESID 374 (P): ----- ----- -0.394 -0.507 0.300 ----- RESID 375 (E): 1.353 0.163 -0.428 -0.168 2.345 -0.628 RESID 376 (C): 4.219 -0.129 -0.461 1.062 4.512 0.462 RESID 377 (R): -0.489 -0.208 -0.234 -0.817 0.195 0.042 RESID 378 (N): 4.492 0.198 -0.379 -0.625 2.360 0.695 DATA CS_STAT_INFO N RMS: 3.844 ppm Count: 60 Average Difference: -1.005 +/- 3.742 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 68 Average Difference: -0.065 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.220 ppm Count: 58 Average Difference: -0.027 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.806 ppm Count: 64 Average Difference: 0.084 +/- 1.819 ppm DATA CS_STAT_INFO CB RMS: 2.125 ppm Count: 62 Average Difference: -0.727 +/- 2.013 ppm DATA CS_STAT_INFO HN RMS: 0.883 ppm Count: 60 Average Difference: -0.311 +/- 0.833 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 111.005 -0.720 RESID 312 (G): CA 44.523 44.523 47.319 -2.796 RESID 312 (G): H 7.817 7.817 8.421 -0.604 RESID 313 (P): HA 4.415 4.415 4.352 0.063 RESID 313 (P): C 176.854 176.854 176.789 0.065 RESID 313 (P): CA 62.562 62.562 63.479 -0.917 RESID 313 (P): CB 31.580 31.580 31.409 0.171 RESID 314 (S): N 120.611 120.611 115.354 5.257 RESID 314 (S): HA 4.298 4.298 4.363 -0.065 RESID 314 (S): C 174.802 174.802 173.961 0.841 RESID 314 (S): CA 60.521 60.521 59.432 1.089 RESID 314 (S): CB 63.330 63.330 64.021 -0.691 RESID 314 (S): H 10.420 10.420 7.593 2.827 RESID 315 (C): N 125.169 125.169 123.920 1.249 RESID 315 (C): HA 4.701 4.701 4.657 0.044 RESID 315 (C): C 176.863 176.863 173.524 3.339 RESID 315 (C): CA 58.063 58.063 57.708 0.355 RESID 315 (C): CB 32.418 32.418 29.068 3.350 RESID 315 (C): H 9.167 9.167 8.537 0.630 RESID 316 (K): N 127.185 127.185 128.315 -1.130 RESID 316 (K): HA 3.986 3.986 4.350 -0.364 RESID 316 (K): C 176.325 176.325 176.503 -0.178 RESID 316 (K): CA 57.907 57.907 57.118 0.789 RESID 316 (K): CB 31.933 31.933 33.004 -1.071 RESID 316 (K): H 8.968 8.968 8.744 0.224 RESID 317 (H): N 121.605 121.605 118.575 3.030 RESID 317 (H): HA 4.360 4.360 4.410 -0.050 RESID 317 (H): C 176.401 176.401 173.200 3.201 RESID 317 (H): CA 59.410 59.410 57.801 1.609 RESID 317 (H): CB 31.017 31.017 29.612 1.405 RESID 317 (H): H 8.874 8.874 8.762 0.112 RESID 318 (C): N 115.147 115.147 118.053 -2.906 RESID 318 (C): HA 4.843 4.843 4.661 0.182 RESID 318 (C): C 176.920 176.920 173.949 2.971 RESID 318 (C): CA 57.926 57.926 56.973 0.953 RESID 318 (C): CB 31.925 31.925 30.305 1.620 RESID 318 (C): H 8.086 8.086 8.026 0.060 RESID 319 (K): N 119.689 119.689 123.481 -3.792 RESID 319 (K): HA 3.883 3.883 4.308 -0.425 RESID 319 (K): C 174.683 174.683 176.528 -1.845 RESID 319 (K): CA 57.642 57.642 55.786 1.856 RESID 319 (K): CB 28.435 28.435 31.748 -3.313 RESID 319 (K): H 7.912 7.912 8.435 -0.523 RESID 320 (D): N 117.512 117.512 119.224 -1.712 RESID 320 (D): HA 4.201 4.201 4.326 -0.125 RESID 320 (D): C 174.868 174.868 174.735 0.133 RESID 320 (D): CA 54.471 54.471 54.905 -0.434 RESID 320 (D): CB 38.265 38.265 39.478 -1.213 RESID 320 (D): H 8.883 8.883 8.002 0.881 RESID 321 (D): N 118.725 118.725 118.899 -0.174 RESID 321 (D): HA 4.563 4.563 4.572 -0.009 RESID 321 (D): C 177.139 177.139 177.053 0.086 RESID 321 (D): CA 53.378 53.378 53.743 -0.365 RESID 321 (D): CB 40.659 40.659 42.125 -1.466 RESID 321 (D): H 7.241 7.241 8.168 -0.927 RESID 322 (V): N 122.060 122.060 123.684 -1.624 RESID 322 (V): HA 3.882 3.882 3.840 0.042 RESID 322 (V): C 176.673 176.673 176.727 -0.054 RESID 322 (V): CA 63.887 63.887 64.480 -0.593 RESID 322 (V): CB 31.268 31.268 32.125 -0.857 RESID 322 (V): H 8.059 8.059 8.512 -0.453 RESID 323 (N): N 117.724 117.724 116.921 0.803 RESID 323 (N): HA 4.708 4.708 4.615 0.093 RESID 323 (N): C 174.691 174.691 175.340 -0.649 RESID 323 (N): CA 53.828 53.828 54.491 -0.663 RESID 323 (N): CB 39.210 39.210 39.069 0.141 RESID 323 (N): H 8.507 8.507 8.091 0.416 RESID 324 (R): N 119.992 119.992 118.623 1.369 RESID 324 (R): HA 4.628 4.628 4.489 0.139 RESID 324 (R): C 175.853 175.853 174.430 1.423 RESID 324 (R): CA 54.539 54.539 55.146 -0.607 RESID 324 (R): CB 32.345 32.345 31.830 0.515 RESID 324 (R): H 7.961 7.961 7.639 0.322 RESID 325 (L): N 123.936 123.936 125.447 -1.511 RESID 325 (L): HA 4.429 4.429 4.527 -0.098 RESID 325 (L): C 177.619 177.619 176.313 1.306 RESID 325 (L): CA 54.733 54.733 54.197 0.536 RESID 325 (L): CB 42.503 42.503 43.863 -1.360 RESID 325 (L): H 8.450 8.450 8.378 0.072 RESID 326 (C): N 123.654 123.654 123.079 0.575 RESID 326 (C): HA 4.452 4.452 4.816 -0.364 RESID 326 (C): C 174.465 174.465 175.142 -0.677 RESID 326 (C): CA 60.451 60.451 56.250 4.201 RESID 326 (C): CB 32.704 32.704 30.385 2.319 RESID 326 (C): H 9.287 9.287 8.752 0.535 RESID 327 (R): N 126.783 126.783 119.107 7.676 RESID 327 (R): HA 4.590 4.590 4.579 0.011 RESID 327 (R): C 175.080 175.080 177.746 -2.666 RESID 327 (R): CA 56.306 56.306 57.212 -0.906 RESID 327 (R): CB 29.088 29.088 30.706 -1.618 RESID 327 (R): H 8.884 8.884 8.355 0.529 RESID 328 (V): N 122.803 122.803 120.926 1.877 RESID 328 (V): HA 4.120 4.120 3.746 0.374 RESID 328 (V): C 176.606 176.606 176.768 -0.162 RESID 328 (V): CA 65.689 65.689 66.676 -0.987 RESID 328 (V): CB 32.255 32.255 32.125 0.130 RESID 328 (V): H 9.057 9.057 8.029 1.028 RESID 329 (C): N 117.585 117.585 111.173 6.412 RESID 329 (C): HA 4.963 4.963 4.849 0.114 RESID 329 (C): C 174.506 174.506 174.885 -0.379 RESID 329 (C): CA 58.198 58.198 56.543 1.655 RESID 329 (C): CB 31.534 31.534 25.795 5.739 RESID 329 (C): H 8.360 8.360 7.530 0.830 RESID 330 (A): N 130.535 130.535 123.639 6.896 RESID 330 (A): HA 4.570 4.570 4.295 0.275 RESID 330 (A): C 174.982 174.982 175.742 -0.760 RESID 330 (A): CA 50.436 50.436 50.955 -0.519 RESID 330 (A): CB 19.294 19.294 19.883 -0.588 RESID 330 (A): H 7.056 7.056 7.403 -0.347 RESID 331 (C): N 118.433 118.433 119.113 -0.680 RESID 331 (C): HA 3.599 3.599 4.568 -0.969 RESID 331 (C): C 177.945 177.945 175.974 1.971 RESID 331 (C): CA 60.060 60.060 59.891 0.169 RESID 331 (C): CB 30.473 30.473 27.181 3.292 RESID 331 (C): H 7.091 7.091 8.459 -1.368 RESID 332 (H): N 127.771 127.771 125.824 1.947 RESID 332 (H): HA 4.765 4.765 4.314 0.451 RESID 332 (H): C 174.374 174.374 176.221 -1.847 RESID 332 (H): CA 56.249 56.249 59.743 -3.494 RESID 332 (H): CB 29.003 29.003 29.779 -0.776 RESID 332 (H): H 9.757 9.757 8.916 0.841 RESID 333 (L): N 117.836 117.836 117.294 0.542 RESID 333 (L): HA 4.585 4.585 4.285 0.300 RESID 333 (L): C 177.642 177.642 177.031 0.611 RESID 333 (L): CA 55.702 55.702 56.571 -0.869 RESID 333 (L): CB 42.993 42.993 43.051 -0.058 RESID 333 (L): H 8.802 8.802 7.681 1.121 RESID 334 (C): N 118.297 118.297 119.716 -1.419 RESID 334 (C): HA 5.077 5.077 4.553 0.524 RESID 334 (C): C 176.751 176.751 174.315 2.436 RESID 334 (C): CA 58.842 58.842 58.358 0.484 RESID 334 (C): CB 32.434 32.434 24.960 7.474 RESID 334 (C): H 8.331 8.331 7.982 0.349 RESID 335 (G): N 115.884 115.884 110.845 5.039 RESID 335 (G): C 172.074 172.074 173.767 -1.693 RESID 335 (G): CA 45.752 45.752 45.077 0.675 RESID 335 (G): H 8.620 8.620 8.147 0.473 RESID 336 (G): N 111.245 111.245 113.121 -1.876 RESID 336 (G): C 174.098 174.098 172.885 1.213 RESID 336 (G): CA 45.070 45.070 44.832 0.238 RESID 336 (G): H 9.584 9.584 7.799 1.785 RESID 337 (R): N 118.756 118.756 122.368 -3.612 RESID 337 (R): HA 4.413 4.413 4.559 -0.146 RESID 337 (R): C 177.621 177.621 175.302 2.319 RESID 337 (R): CA 55.378 55.378 55.612 -0.234 RESID 337 (R): CB 31.238 31.238 31.398 -0.160 RESID 337 (R): H 8.831 8.831 8.429 0.402 RESID 338 (Q): N 120.886 120.886 120.806 0.080 RESID 338 (Q): HA 4.363 4.363 4.342 0.021 RESID 338 (Q): C 176.249 176.249 174.393 1.856 RESID 338 (Q): CA 55.665 55.665 56.202 -0.537 RESID 338 (Q): CB 27.891 27.891 29.704 -1.813 RESID 338 (Q): H 9.579 9.579 8.686 0.893 RESID 339 (D): N 117.642 117.642 116.689 0.953 RESID 339 (D): HA 4.636 4.636 4.509 0.127 RESID 339 (D): CB 41.238 41.238 39.258 1.980 RESID 339 (D): H 9.693 9.693 7.624 2.069 RESID 340 (P): HA 4.140 4.140 4.198 -0.058 RESID 340 (P): C 177.556 177.556 178.157 -0.601 RESID 340 (P): CA 65.903 65.903 64.593 1.310 RESID 340 (P): CB 30.065 30.065 31.611 -1.546 RESID 341 (D): N 114.662 114.662 118.391 -3.729 RESID 341 (D): HA 4.614 4.614 4.416 0.198 RESID 341 (D): C 176.392 176.392 176.837 -0.445 RESID 341 (D): CA 54.520 54.520 55.821 -1.301 RESID 341 (D): CB 39.193 39.193 39.787 -0.594 RESID 341 (D): H 9.202 9.202 8.541 0.661 RESID 342 (K): N 117.738 117.738 116.474 1.264 RESID 342 (K): HA 4.382 4.382 4.434 -0.052 RESID 342 (K): C 174.980 174.980 175.269 -0.289 RESID 342 (K): CA 54.594 54.594 55.269 -0.674 RESID 342 (K): CB 33.805 33.805 32.416 1.389 RESID 342 (K): H 8.116 8.116 7.403 0.713 RESID 343 (Q): N 119.246 119.246 120.407 -1.161 RESID 343 (Q): HA 4.493 4.493 4.320 0.173 RESID 343 (Q): C 176.159 176.159 175.419 0.740 RESID 343 (Q): CA 53.540 53.540 55.127 -1.587 RESID 343 (Q): CB 29.296 29.296 29.082 0.214 RESID 343 (Q): H 7.132 7.132 7.252 -0.120 RESID 344 (L): N 125.242 125.242 123.148 2.094 RESID 344 (L): HA 4.296 4.296 4.823 -0.527 RESID 344 (L): CA 53.487 53.487 54.094 -0.607 RESID 344 (L): CB 44.468 44.468 44.528 -0.060 RESID 344 (L): H 8.226 8.226 8.343 -0.117 RESID 345 (M): N 118.991 118.991 118.450 0.541 RESID 345 (M): HA 5.427 5.427 5.014 0.413 RESID 345 (M): C 175.081 175.081 175.560 -0.479 RESID 345 (M): CA 53.093 53.093 53.679 -0.587 RESID 345 (M): CB 32.895 32.895 36.747 -3.852 RESID 345 (M): H 8.116 8.116 8.025 0.091 RESID 346 (C): N 124.820 124.820 122.721 2.099 RESID 346 (C): HA 4.757 4.757 4.801 -0.044 RESID 346 (C): C 177.970 177.970 176.247 1.723 RESID 346 (C): CA 59.850 59.850 58.599 1.251 RESID 346 (C): CB 32.364 32.364 28.038 4.327 RESID 346 (C): H 9.099 9.099 8.591 0.508 RESID 347 (D): N 129.475 129.475 129.079 0.396 RESID 347 (D): HA 4.620 4.620 4.288 0.332 RESID 347 (D): C 174.931 174.931 177.452 -2.521 RESID 347 (D): CA 57.814 57.814 57.481 0.333 RESID 347 (D): CB 40.994 40.994 40.781 0.213 RESID 347 (D): H 9.178 9.178 8.953 0.225 RESID 348 (E): N 124.114 124.114 117.697 6.417 RESID 348 (E): HA 4.869 4.869 4.302 0.567 RESID 348 (E): C 176.511 176.511 176.430 0.081 RESID 348 (E): CA 58.534 58.534 57.709 0.825 RESID 348 (E): CB 30.489 30.489 30.458 0.031 RESID 348 (E): H 9.609 9.609 8.087 1.522 RESID 349 (C): N 118.871 118.871 118.914 -0.043 RESID 349 (C): HA 4.804 4.804 4.668 0.136 RESID 349 (C): CB 32.123 32.123 29.576 2.547 RESID 349 (C): H 8.537 8.537 7.989 0.548 RESID 350 (D): HA 4.463 4.463 4.611 -0.147 RESID 350 (D): CA 55.030 55.030 55.030 0.000 RESID 350 (D): CB 41.492 41.492 40.345 1.147 RESID 351 (M): N 117.052 117.052 116.953 0.099 RESID 351 (M): HA 4.521 4.521 4.718 -0.197 RESID 351 (M): C 173.531 173.531 174.689 -1.158 RESID 351 (M): CA 54.766 54.766 54.885 -0.119 RESID 351 (M): CB 34.622 34.622 36.124 -1.502 RESID 351 (M): H 8.096 8.096 7.495 0.601 RESID 352 (A): N 123.002 123.002 122.475 0.527 RESID 352 (A): HA 5.428 5.428 4.934 0.494 RESID 352 (A): C 177.418 177.418 176.045 1.373 RESID 352 (A): CA 50.034 50.034 49.963 0.071 RESID 352 (A): CB 21.772 21.772 21.533 0.239 RESID 352 (A): H 8.544 8.544 7.954 0.590 RESID 353 (F): N 116.022 116.022 116.626 -0.604 RESID 353 (F): HA 5.152 5.152 4.670 0.482 RESID 353 (F): C 176.914 176.914 176.202 0.712 RESID 353 (F): CA 56.418 56.418 57.033 -0.615 RESID 353 (F): CB 43.159 43.159 41.260 1.899 RESID 353 (F): H 9.096 9.096 8.032 1.064 RESID 354 (H): N 124.101 124.101 124.645 -0.544 RESID 354 (H): HA 4.640 4.640 4.490 0.150 RESID 354 (H): C 180.369 180.369 176.758 3.611 RESID 354 (H): CA 58.792 58.792 56.303 2.490 RESID 354 (H): CB 31.074 31.074 29.626 1.448 RESID 354 (H): H 9.411 9.411 9.130 0.281 RESID 355 (I): N 115.009 115.009 121.044 -6.035 RESID 355 (I): HA 3.940 3.940 3.595 0.345 RESID 355 (I): C 175.470 175.470 176.173 -0.703 RESID 355 (I): CA 65.585 65.585 64.621 0.964 RESID 355 (I): CB 36.300 36.300 37.930 -1.630 RESID 355 (I): H 8.608 8.608 7.981 0.627 RESID 356 (Y): N 110.679 110.679 118.852 -8.173 RESID 356 (Y): HA 4.803 4.803 4.193 0.610 RESID 356 (Y): C 177.068 177.068 177.028 0.040 RESID 356 (Y): CA 54.982 54.982 61.854 -6.872 RESID 356 (Y): CB 36.755 36.755 38.038 -1.283 RESID 356 (Y): H 6.124 6.124 8.056 -1.932 RESID 357 (C): N 121.562 121.562 115.721 5.841 RESID 357 (C): HA 4.521 4.521 4.091 0.430 RESID 357 (C): C 174.859 174.859 176.578 -1.719 RESID 357 (C): CA 62.320 62.320 61.019 1.301 RESID 357 (C): CB 30.913 30.913 26.414 4.499 RESID 357 (C): H 7.611 7.611 7.949 -0.338 RESID 358 (L): N 119.045 119.045 118.076 0.969 RESID 358 (L): HA 4.021 4.021 4.197 -0.176 RESID 358 (L): C 178.009 178.009 176.772 1.237 RESID 358 (L): CA 55.269 55.269 56.748 -1.479 RESID 358 (L): CB 43.900 43.900 42.644 1.256 RESID 358 (L): H 6.411 6.411 8.473 -2.062 RESID 359 (D): N 117.081 117.081 116.189 0.892 RESID 359 (D): HA 4.883 4.883 4.452 0.431 RESID 359 (D): CA 50.148 50.148 54.764 -4.615 RESID 359 (D): CB 43.474 43.474 39.820 3.654 RESID 359 (D): H 8.156 8.156 7.872 0.284 RESID 361 (P): HA 4.468 4.468 4.220 0.248 RESID 361 (P): C 177.756 177.756 177.546 0.210 RESID 361 (P): CA 63.126 63.126 64.849 -1.723 RESID 361 (P): CB 32.529 32.529 31.539 0.990 RESID 362 (L): N 120.920 120.920 117.185 3.735 RESID 362 (L): HA 4.758 4.758 4.063 0.695 RESID 362 (L): C 177.381 177.381 177.855 -0.474 RESID 362 (L): CA 53.240 53.240 56.474 -3.234 RESID 362 (L): CB 43.893 43.893 41.515 2.378 RESID 362 (L): H 7.819 7.819 7.687 0.132 RESID 363 (S): N 115.231 115.231 111.313 3.918 RESID 363 (S): HA 4.367 4.367 4.096 0.271 RESID 363 (S): C 174.081 174.081 173.204 0.877 RESID 363 (S): CA 59.311 59.311 59.777 -0.466 RESID 363 (S): CB 63.714 63.714 62.935 0.779 RESID 363 (S): H 8.914 8.914 8.141 0.773 RESID 364 (S): N 112.875 112.875 114.778 -1.903 RESID 364 (S): HA 4.455 4.455 4.647 -0.192 RESID 364 (S): C 173.006 173.006 173.473 -0.467 RESID 364 (S): CA 56.612 56.612 57.501 -0.889 RESID 364 (S): CB 65.059 65.059 65.772 -0.713 RESID 364 (S): H 7.479 7.479 7.687 -0.208 RESID 365 (V): N 123.167 123.167 123.004 0.163 RESID 365 (V): HA 3.865 3.865 4.411 -0.546 RESID 365 (V): CA 61.284 61.284 59.574 1.710 RESID 365 (V): CB 32.126 32.126 32.012 0.114 RESID 365 (V): H 8.728 8.728 8.284 0.444 RESID 366 (P): HA 4.407 4.407 4.645 -0.238 RESID 366 (P): C 175.813 175.813 177.537 -1.724 RESID 366 (P): CA 63.409 63.409 63.839 -0.430 RESID 366 (P): CB 32.350 32.350 32.111 0.239 RESID 367 (S): N 116.072 116.072 112.845 3.227 RESID 367 (S): HA 4.412 4.412 4.245 0.167 RESID 367 (S): C 174.797 174.797 175.352 -0.555 RESID 367 (S): CA 58.597 58.597 60.017 -1.419 RESID 367 (S): CB 64.443 64.443 62.600 1.843 RESID 367 (S): H 8.670 8.670 8.151 0.519 RESID 368 (E): N 122.594 122.594 120.086 2.508 RESID 368 (E): HA 4.175 4.175 4.174 0.001 RESID 368 (E): C 176.420 176.420 176.971 -0.551 RESID 368 (E): CA 57.835 57.835 57.989 -0.153 RESID 368 (E): CB 30.845 30.845 29.872 0.973 RESID 368 (E): H 8.745 8.745 8.084 0.661 RESID 369 (D): N 120.677 120.677 118.645 2.032 RESID 369 (D): HA 4.330 4.330 4.792 -0.462 RESID 369 (D): C 174.213 174.213 175.242 -1.029 RESID 369 (D): CA 57.221 57.221 52.102 5.119 RESID 369 (D): CB 41.352 41.352 42.450 -1.098 RESID 369 (D): H 8.630 8.630 7.881 0.749 RESID 370 (E): N 115.529 115.529 119.215 -3.686 RESID 370 (E): HA 4.846 4.846 4.157 0.689 RESID 370 (E): C 175.061 175.061 175.636 -0.575 RESID 370 (E): CA 54.365 54.365 57.402 -3.037 RESID 370 (E): CB 32.333 32.333 30.211 2.122 RESID 370 (E): H 7.837 7.837 8.465 -0.628 RESID 371 (W): N 123.853 123.853 124.978 -1.125 RESID 371 (W): HA 4.312 4.312 4.688 -0.376 RESID 371 (W): C 171.613 171.613 174.572 -2.959 RESID 371 (W): CA 59.719 59.719 56.715 3.004 RESID 371 (W): CB 31.138 31.138 31.022 0.116 RESID 371 (W): H 9.168 9.168 8.164 1.004 RESID 372 (Y): N 122.789 122.789 125.584 -2.795 RESID 372 (Y): HA 5.233 5.233 4.853 0.380 RESID 372 (Y): C 173.878 173.878 175.437 -1.559 RESID 372 (Y): CA 54.847 54.847 56.434 -1.587 RESID 372 (Y): CB 41.441 41.441 39.069 2.372 RESID 372 (Y): H 6.917 6.917 8.015 -1.098 RESID 373 (C): N 127.559 127.559 123.679 3.880 RESID 373 (C): HA 3.494 3.494 4.539 -1.045 RESID 373 (C): CA 57.469 57.469 58.079 -0.610 RESID 373 (C): H 9.330 9.330 9.223 0.107 RESID 374 (P): C 178.009 178.009 177.992 0.017 RESID 374 (P): CA 65.394 65.394 65.903 -0.509 RESID 374 (P): CB 32.145 32.145 31.863 0.282 RESID 375 (E): N 116.741 116.741 116.368 0.373 RESID 375 (E): HA 4.227 4.227 4.224 0.003 RESID 375 (E): C 177.139 177.139 178.902 -1.763 RESID 375 (E): CA 58.436 58.436 58.585 -0.149 RESID 375 (E): CB 30.814 30.814 28.996 1.818 RESID 375 (E): H 8.142 8.142 8.951 -0.809 RESID 376 (C): N 122.428 122.428 120.833 1.595 RESID 376 (C): HA 4.038 4.038 4.564 -0.526 RESID 376 (C): C 176.671 176.671 177.455 -0.784 RESID 376 (C): CA 62.516 62.516 61.199 1.317 RESID 376 (C): CB 31.207 31.207 25.906 5.301 RESID 376 (C): H 8.084 8.084 7.877 0.207 RESID 377 (R): N 117.649 117.649 119.459 -1.810 RESID 377 (R): HA 3.930 3.930 4.007 -0.077 RESID 377 (R): C 175.223 175.223 177.764 -2.541 RESID 377 (R): CA 56.343 56.343 57.739 -1.396 RESID 377 (R): CB 30.723 30.723 29.213 1.510 RESID 377 (R): H 7.867 7.867 8.157 -0.290 RESID 378 (N): N 119.704 119.704 117.231 2.473 RESID 378 (N): HA 4.695 4.695 4.518 0.177 RESID 378 (N): C 173.930 173.930 175.697 -1.767 RESID 378 (N): CA 53.133 53.133 54.958 -1.825 RESID 378 (N): CB 39.437 39.437 38.859 0.578 RESID 378 (N): H 8.216 8.216 7.844 0.372 N HA C CA CB H RESID 313 (P): ----- 0.063 0.065 -0.917 0.171 ----- RESID 314 (S): 5.257 -0.065 0.841 1.089 -0.691 2.827 RESID 315 (C): 1.249 0.044 3.339 0.355 3.350 0.630 RESID 316 (K): -1.130 -0.364 -0.178 0.789 -1.071 0.224 RESID 317 (H): 3.030 -0.050 3.201 1.609 1.405 0.112 RESID 318 (C): -2.906 0.182 2.971 0.953 1.620 0.060 RESID 319 (K): -3.792 -0.425 -1.845 1.856 -3.313 -0.523 RESID 320 (D): -1.712 -0.125 0.133 -0.434 -1.213 0.881 RESID 321 (D): -0.174 -0.009 0.086 -0.365 -1.466 -0.927 RESID 322 (V): -1.624 0.042 -0.054 -0.593 -0.857 -0.453 RESID 323 (N): 0.803 0.093 -0.649 -0.663 0.141 0.416 RESID 324 (R): 1.369 0.139 1.423 -0.607 0.515 0.322 RESID 325 (L): -1.511 -0.098 1.306 0.536 -1.360 0.072 RESID 326 (C): 0.575 -0.364 -0.677 4.201 2.319 0.535 RESID 327 (R): 7.676 0.011 -2.666 -0.906 -1.618 0.529 RESID 328 (V): 1.877 0.374 -0.162 -0.987 0.130 1.028 RESID 329 (C): 6.412 0.114 -0.379 1.655 5.739 0.830 RESID 330 (A): 6.896 0.275 -0.760 -0.519 -0.588 -0.347 RESID 331 (C): -0.680 -0.969 1.971 0.169 3.292 -1.368 RESID 332 (H): 1.947 0.451 -1.847 -3.494 -0.776 0.841 RESID 333 (L): 0.542 0.300 0.611 -0.869 -0.058 1.121 RESID 334 (C): -1.419 0.524 2.436 0.484 7.474 0.349 RESID 335 (G): 5.039 ----- -1.693 0.675 ----- 0.473 RESID 336 (G): -1.876 ----- 1.213 0.238 ----- 1.785 RESID 337 (R): -3.612 -0.146 2.319 -0.234 -0.160 0.402 RESID 338 (Q): 0.080 0.021 1.856 -0.537 -1.813 0.893 RESID 339 (D): 0.953 0.127 ----- ----- 1.980 2.069 RESID 340 (P): ----- -0.058 -0.601 1.310 -1.546 ----- RESID 341 (D): -3.729 0.198 -0.445 -1.301 -0.594 0.661 RESID 342 (K): 1.264 -0.052 -0.289 -0.674 1.389 0.713 RESID 343 (Q): -1.161 0.173 0.740 -1.587 0.214 -0.120 RESID 344 (L): 2.094 -0.527 ----- -0.607 -0.060 -0.117 RESID 345 (M): 0.541 0.413 -0.479 -0.587 -3.852 0.091 RESID 346 (C): 2.099 -0.044 1.723 1.251 4.327 0.508 RESID 347 (D): 0.396 0.332 -2.521 0.333 0.213 0.225 RESID 348 (E): 6.417 0.567 0.081 0.825 0.031 1.522 RESID 349 (C): -0.043 0.136 ----- ----- 2.547 0.548 RESID 350 (D): ----- -0.147 ----- 0.000 1.147 ----- RESID 351 (M): 0.099 -0.197 -1.158 -0.119 -1.502 0.601 RESID 352 (A): 0.527 0.494 1.373 0.071 0.239 0.590 RESID 353 (F): -0.604 0.482 0.712 -0.615 1.899 1.064 RESID 354 (H): -0.544 0.150 3.611 2.490 1.448 0.281 RESID 355 (I): -6.035 0.345 -0.703 0.964 -1.630 0.627 RESID 356 (Y): -8.173 0.610 0.040 -6.872 -1.283 -1.932 RESID 357 (C): 5.841 0.430 -1.719 1.301 4.499 -0.338 RESID 358 (L): 0.969 -0.176 1.237 -1.479 1.256 -2.062 RESID 359 (D): 0.892 0.431 ----- -4.615 3.654 0.284 RESID 361 (P): ----- 0.248 0.210 -1.723 0.990 ----- RESID 362 (L): 3.735 0.695 -0.474 -3.234 2.378 0.132 RESID 363 (S): 3.918 0.271 0.877 -0.466 0.779 0.773 RESID 364 (S): -1.903 -0.192 -0.467 -0.889 -0.713 -0.208 RESID 365 (V): 0.163 -0.546 ----- 1.710 0.114 0.444 RESID 366 (P): ----- -0.238 -1.724 -0.430 0.239 ----- RESID 367 (S): 3.227 0.167 -0.555 -1.419 1.843 0.519 RESID 368 (E): 2.508 0.001 -0.551 -0.153 0.973 0.661 RESID 369 (D): 2.032 -0.462 -1.029 5.119 -1.098 0.749 RESID 370 (E): -3.686 0.689 -0.575 -3.037 2.122 -0.628 RESID 371 (W): -1.125 -0.376 -2.959 3.004 0.116 1.004 RESID 372 (Y): -2.795 0.380 -1.559 -1.587 2.372 -1.098 RESID 373 (C): 3.880 -1.045 ----- -0.610 ----- 0.107 RESID 374 (P): ----- ----- 0.017 -0.509 0.282 ----- RESID 375 (E): 0.373 0.003 -1.763 -0.149 1.818 -0.809 RESID 376 (C): 1.595 -0.526 -0.784 1.317 5.301 0.207 RESID 377 (R): -1.810 -0.077 -2.541 -1.396 1.510 -0.290 RESID 378 (N): 2.473 0.177 -1.767 -1.825 0.578 0.372 DATA CS_STAT_INFO N RMS: 3.123 ppm Count: 60 Average Difference: -0.600 +/- 3.091 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 68 Average Difference: -0.043 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.536 ppm Count: 58 Average Difference: 0.020 +/- 1.549 ppm DATA CS_STAT_INFO CA RMS: 1.852 ppm Count: 64 Average Difference: 0.242 +/- 1.850 ppm DATA CS_STAT_INFO CB RMS: 2.207 ppm Count: 62 Average Difference: -0.728 +/- 2.100 ppm DATA CS_STAT_INFO HN RMS: 0.879 ppm Count: 60 Average Difference: -0.288 +/- 0.837 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 112.129 -1.844 RESID 312 (G): CA 44.523 44.523 44.048 0.475 RESID 312 (G): H 7.817 7.817 8.481 -0.664 RESID 313 (P): HA 4.415 4.415 4.370 0.045 RESID 313 (P): C 176.854 176.854 176.399 0.455 RESID 313 (P): CA 62.562 62.562 63.054 -0.492 RESID 313 (P): CB 31.580 31.580 32.192 -0.612 RESID 314 (S): N 120.611 120.611 115.622 4.989 RESID 314 (S): HA 4.298 4.298 4.371 -0.073 RESID 314 (S): C 174.802 174.802 175.480 -0.678 RESID 314 (S): CA 60.521 60.521 57.648 2.873 RESID 314 (S): CB 63.330 63.330 63.988 -0.658 RESID 314 (S): H 10.420 10.420 7.735 2.685 RESID 315 (C): N 125.169 125.169 125.647 -0.478 RESID 315 (C): HA 4.701 4.701 4.424 0.277 RESID 315 (C): C 176.863 176.863 176.217 0.646 RESID 315 (C): CA 58.063 58.063 59.046 -0.983 RESID 315 (C): CB 32.418 32.418 25.073 7.346 RESID 315 (C): H 9.167 9.167 8.986 0.181 RESID 316 (K): N 127.185 127.185 126.106 1.079 RESID 316 (K): HA 3.986 3.986 3.950 0.036 RESID 316 (K): C 176.325 176.325 177.869 -1.544 RESID 316 (K): CA 57.907 57.907 59.256 -1.349 RESID 316 (K): CB 31.933 31.933 31.907 0.026 RESID 316 (K): H 8.968 8.968 8.788 0.180 RESID 317 (H): N 121.605 121.605 118.642 2.963 RESID 317 (H): HA 4.360 4.360 4.374 -0.014 RESID 317 (H): C 176.401 176.401 174.646 1.755 RESID 317 (H): CA 59.410 59.410 58.244 1.166 RESID 317 (H): CB 31.017 31.017 29.997 1.020 RESID 317 (H): H 8.874 8.874 8.597 0.277 RESID 318 (C): N 115.147 115.147 116.619 -1.472 RESID 318 (C): HA 4.843 4.843 4.646 0.197 RESID 318 (C): C 176.920 176.920 174.515 2.405 RESID 318 (C): CA 57.926 57.926 57.458 0.468 RESID 318 (C): CB 31.925 31.925 28.579 3.346 RESID 318 (C): H 8.086 8.086 7.630 0.456 RESID 319 (K): N 119.689 119.689 125.644 -5.955 RESID 319 (K): HA 3.883 3.883 4.255 -0.372 RESID 319 (K): C 174.683 174.683 176.084 -1.401 RESID 319 (K): CA 57.642 57.642 56.042 1.600 RESID 319 (K): CB 28.435 28.435 31.425 -2.990 RESID 319 (K): H 7.912 7.912 8.589 -0.677 RESID 320 (D): N 117.512 117.512 119.454 -1.942 RESID 320 (D): HA 4.201 4.201 4.400 -0.199 RESID 320 (D): C 174.868 174.868 174.687 0.181 RESID 320 (D): CA 54.471 54.471 54.643 -0.172 RESID 320 (D): CB 38.265 38.265 39.624 -1.359 RESID 320 (D): H 8.883 8.883 7.858 1.025 RESID 321 (D): N 118.725 118.725 120.425 -1.700 RESID 321 (D): HA 4.563 4.563 4.696 -0.133 RESID 321 (D): C 177.139 177.139 177.014 0.125 RESID 321 (D): CA 53.378 53.378 53.442 -0.064 RESID 321 (D): CB 40.659 40.659 41.747 -1.088 RESID 321 (D): H 7.241 7.241 8.212 -0.971 RESID 322 (V): N 122.060 122.060 122.993 -0.933 RESID 322 (V): HA 3.882 3.882 3.813 0.069 RESID 322 (V): C 176.673 176.673 177.055 -0.382 RESID 322 (V): CA 63.887 63.887 64.425 -0.538 RESID 322 (V): CB 31.268 31.268 32.046 -0.778 RESID 322 (V): H 8.059 8.059 8.374 -0.315 RESID 323 (N): N 117.724 117.724 116.883 0.841 RESID 323 (N): HA 4.708 4.708 4.634 0.074 RESID 323 (N): C 174.691 174.691 175.630 -0.939 RESID 323 (N): CA 53.828 53.828 54.615 -0.787 RESID 323 (N): CB 39.210 39.210 38.478 0.732 RESID 323 (N): H 8.507 8.507 8.375 0.132 RESID 324 (R): N 119.992 119.992 117.694 2.298 RESID 324 (R): HA 4.628 4.628 4.597 0.031 RESID 324 (R): C 175.853 175.853 174.552 1.301 RESID 324 (R): CA 54.539 54.539 54.901 -0.362 RESID 324 (R): CB 32.345 32.345 32.914 -0.569 RESID 324 (R): H 7.961 7.961 7.625 0.336 RESID 325 (L): N 123.936 123.936 123.513 0.423 RESID 325 (L): HA 4.429 4.429 4.460 -0.031 RESID 325 (L): C 177.619 177.619 176.692 0.927 RESID 325 (L): CA 54.733 54.733 53.887 0.846 RESID 325 (L): CB 42.503 42.503 44.201 -1.698 RESID 325 (L): H 8.450 8.450 8.359 0.091 RESID 326 (C): N 123.654 123.654 123.323 0.331 RESID 326 (C): HA 4.452 4.452 4.863 -0.411 RESID 326 (C): C 174.465 174.465 175.982 -1.517 RESID 326 (C): CA 60.451 60.451 56.319 4.131 RESID 326 (C): CB 32.704 32.704 31.293 1.411 RESID 326 (C): H 9.287 9.287 8.891 0.396 RESID 327 (R): N 126.783 126.783 121.305 5.478 RESID 327 (R): HA 4.590 4.590 4.163 0.427 RESID 327 (R): C 175.080 175.080 177.800 -2.720 RESID 327 (R): CA 56.306 56.306 59.150 -2.844 RESID 327 (R): CB 29.088 29.088 29.959 -0.871 RESID 327 (R): H 8.884 8.884 8.617 0.267 RESID 328 (V): N 122.803 122.803 117.569 5.234 RESID 328 (V): HA 4.120 4.120 3.839 0.281 RESID 328 (V): C 176.606 176.606 176.886 -0.280 RESID 328 (V): CA 65.689 65.689 64.943 0.746 RESID 328 (V): CB 32.255 32.255 31.702 0.553 RESID 328 (V): H 9.057 9.057 7.661 1.396 RESID 329 (C): N 117.585 117.585 115.361 2.224 RESID 329 (C): HA 4.963 4.963 4.482 0.481 RESID 329 (C): C 174.506 174.506 175.280 -0.774 RESID 329 (C): CA 58.198 58.198 58.618 -0.420 RESID 329 (C): CB 31.534 31.534 26.579 4.955 RESID 329 (C): H 8.360 8.360 7.687 0.673 RESID 330 (A): N 130.535 130.535 122.224 8.311 RESID 330 (A): HA 4.570 4.570 4.361 0.209 RESID 330 (A): C 174.982 174.982 176.063 -1.081 RESID 330 (A): CA 50.436 50.436 51.288 -0.853 RESID 330 (A): CB 19.294 19.294 19.985 -0.691 RESID 330 (A): H 7.056 7.056 8.004 -0.948 RESID 331 (C): N 118.433 118.433 118.753 -0.320 RESID 331 (C): HA 3.599 3.599 4.644 -1.045 RESID 331 (C): C 177.945 177.945 176.518 1.427 RESID 331 (C): CA 60.060 60.060 59.818 0.242 RESID 331 (C): CB 30.473 30.473 28.992 1.481 RESID 331 (C): H 7.091 7.091 8.451 -1.360 RESID 332 (H): N 127.771 127.771 122.552 5.219 RESID 332 (H): HA 4.765 4.765 4.236 0.529 RESID 332 (H): C 174.374 174.374 175.309 -0.935 RESID 332 (H): CA 56.249 56.249 60.058 -3.809 RESID 332 (H): CB 29.003 29.003 30.096 -1.093 RESID 332 (H): H 9.757 9.757 8.858 0.899 RESID 333 (L): N 117.836 117.836 114.268 3.568 RESID 333 (L): HA 4.585 4.585 4.535 0.050 RESID 333 (L): C 177.642 177.642 178.081 -0.439 RESID 333 (L): CA 55.702 55.702 55.324 0.378 RESID 333 (L): CB 42.993 42.993 43.582 -0.589 RESID 333 (L): H 8.802 8.802 7.769 1.032 RESID 334 (C): N 118.297 118.297 117.736 0.561 RESID 334 (C): HA 5.077 5.077 4.288 0.789 RESID 334 (C): C 176.751 176.751 176.357 0.394 RESID 334 (C): CA 58.842 58.842 60.740 -1.898 RESID 334 (C): CB 32.434 32.434 27.387 5.047 RESID 334 (C): H 8.331 8.331 7.940 0.391 RESID 335 (G): N 115.884 115.884 108.057 7.827 RESID 335 (G): C 172.074 172.074 174.308 -2.234 RESID 335 (G): CA 45.752 45.752 45.421 0.331 RESID 335 (G): H 8.620 8.620 8.437 0.183 RESID 336 (G): N 111.245 111.245 106.621 4.624 RESID 336 (G): C 174.098 174.098 173.792 0.306 RESID 336 (G): CA 45.070 45.070 44.045 1.025 RESID 336 (G): H 9.584 9.584 8.048 1.536 RESID 337 (R): N 118.756 118.756 119.756 -1.000 RESID 337 (R): HA 4.413 4.413 4.568 -0.155 RESID 337 (R): C 177.621 177.621 175.506 2.115 RESID 337 (R): CA 55.378 55.378 55.877 -0.499 RESID 337 (R): CB 31.238 31.238 30.968 0.270 RESID 337 (R): H 8.831 8.831 8.575 0.256 RESID 338 (Q): N 120.886 120.886 122.613 -1.727 RESID 338 (Q): HA 4.363 4.363 4.447 -0.084 RESID 338 (Q): C 176.249 176.249 174.378 1.871 RESID 338 (Q): CA 55.665 55.665 54.294 1.371 RESID 338 (Q): CB 27.891 27.891 31.309 -3.418 RESID 338 (Q): H 9.579 9.579 8.352 1.227 RESID 339 (D): N 117.642 117.642 121.715 -4.073 RESID 339 (D): HA 4.636 4.636 4.710 -0.074 RESID 339 (D): CB 41.238 41.238 41.544 -0.305 RESID 339 (D): H 9.693 9.693 8.354 1.339 RESID 340 (P): HA 4.140 4.140 4.290 -0.150 RESID 340 (P): C 177.556 177.556 176.816 0.740 RESID 340 (P): CA 65.903 65.903 64.903 1.000 RESID 340 (P): CB 30.065 30.065 32.257 -2.192 RESID 341 (D): N 114.662 114.662 116.305 -1.643 RESID 341 (D): HA 4.614 4.614 4.440 0.174 RESID 341 (D): C 176.392 176.392 177.159 -0.767 RESID 341 (D): CA 54.520 54.520 56.309 -1.789 RESID 341 (D): CB 39.193 39.193 39.929 -0.736 RESID 341 (D): H 9.202 9.202 8.759 0.443 RESID 342 (K): N 117.738 117.738 115.568 2.170 RESID 342 (K): HA 4.382 4.382 4.300 0.082 RESID 342 (K): C 174.980 174.980 177.025 -2.045 RESID 342 (K): CA 54.594 54.594 56.972 -2.378 RESID 342 (K): CB 33.805 33.805 32.747 1.058 RESID 342 (K): H 8.116 8.116 7.527 0.589 RESID 343 (Q): N 119.246 119.246 118.668 0.578 RESID 343 (Q): HA 4.493 4.493 4.554 -0.061 RESID 343 (Q): C 176.159 176.159 174.055 2.104 RESID 343 (Q): CA 53.540 53.540 54.847 -1.307 RESID 343 (Q): CB 29.296 29.296 30.291 -0.995 RESID 343 (Q): H 7.132 7.132 7.675 -0.543 RESID 344 (L): N 125.242 125.242 128.233 -2.991 RESID 344 (L): HA 4.296 4.296 4.845 -0.549 RESID 344 (L): CA 53.487 53.487 54.103 -0.617 RESID 344 (L): CB 44.468 44.468 44.974 -0.506 RESID 344 (L): H 8.226 8.226 8.804 -0.578 RESID 345 (M): N 118.991 118.991 124.571 -5.580 RESID 345 (M): HA 5.427 5.427 4.925 0.502 RESID 345 (M): C 175.081 175.081 174.956 0.125 RESID 345 (M): CA 53.093 53.093 54.399 -1.306 RESID 345 (M): CB 32.895 32.895 35.375 -2.480 RESID 345 (M): H 8.116 8.116 8.415 -0.299 RESID 346 (C): N 124.820 124.820 125.723 -0.903 RESID 346 (C): HA 4.757 4.757 4.842 -0.085 RESID 346 (C): C 177.970 177.970 174.718 3.252 RESID 346 (C): CA 59.850 59.850 58.234 1.615 RESID 346 (C): CB 32.364 32.364 29.250 3.115 RESID 346 (C): H 9.099 9.099 8.402 0.697 RESID 347 (D): N 129.475 129.475 126.475 3.000 RESID 347 (D): HA 4.620 4.620 4.466 0.154 RESID 347 (D): C 174.931 174.931 177.334 -2.403 RESID 347 (D): CA 57.814 57.814 56.540 1.274 RESID 347 (D): CB 40.994 40.994 41.116 -0.122 RESID 347 (D): H 9.178 9.178 8.874 0.304 RESID 348 (E): N 124.114 124.114 117.782 6.332 RESID 348 (E): HA 4.869 4.869 4.105 0.764 RESID 348 (E): C 176.511 176.511 176.686 -0.175 RESID 348 (E): CA 58.534 58.534 57.425 1.109 RESID 348 (E): CB 30.489 30.489 29.965 0.524 RESID 348 (E): H 9.609 9.609 8.217 1.392 RESID 349 (C): N 118.871 118.871 115.468 3.403 RESID 349 (C): HA 4.804 4.804 4.668 0.136 RESID 349 (C): CB 32.123 32.123 30.158 1.965 RESID 349 (C): H 8.537 8.537 7.583 0.954 RESID 350 (D): HA 4.463 4.463 4.598 -0.135 RESID 350 (D): CA 55.030 55.030 55.147 -0.117 RESID 350 (D): CB 41.492 41.492 39.347 2.145 RESID 351 (M): N 117.052 117.052 118.192 -1.140 RESID 351 (M): HA 4.521 4.521 4.649 -0.128 RESID 351 (M): C 173.531 173.531 174.596 -1.065 RESID 351 (M): CA 54.766 54.766 55.007 -0.241 RESID 351 (M): CB 34.622 34.622 35.148 -0.526 RESID 351 (M): H 8.096 8.096 7.091 1.005 RESID 352 (A): N 123.002 123.002 122.925 0.077 RESID 352 (A): HA 5.428 5.428 4.939 0.489 RESID 352 (A): C 177.418 177.418 176.009 1.409 RESID 352 (A): CA 50.034 50.034 50.074 -0.040 RESID 352 (A): CB 21.772 21.772 21.853 -0.081 RESID 352 (A): H 8.544 8.544 8.016 0.528 RESID 353 (F): N 116.022 116.022 117.220 -1.198 RESID 353 (F): HA 5.152 5.152 4.747 0.405 RESID 353 (F): C 176.914 176.914 176.282 0.632 RESID 353 (F): CA 56.418 56.418 57.257 -0.839 RESID 353 (F): CB 43.159 43.159 41.121 2.038 RESID 353 (F): H 9.096 9.096 8.264 0.832 RESID 354 (H): N 124.101 124.101 124.291 -0.190 RESID 354 (H): HA 4.640 4.640 4.562 0.078 RESID 354 (H): C 180.369 180.369 176.854 3.515 RESID 354 (H): CA 58.792 58.792 56.283 2.509 RESID 354 (H): CB 31.074 31.074 29.565 1.509 RESID 354 (H): H 9.411 9.411 8.964 0.447 RESID 355 (I): N 115.009 115.009 119.460 -4.451 RESID 355 (I): HA 3.940 3.940 3.670 0.270 RESID 355 (I): C 175.470 175.470 176.314 -0.844 RESID 355 (I): CA 65.585 65.585 64.256 1.329 RESID 355 (I): CB 36.300 36.300 37.421 -1.121 RESID 355 (I): H 8.608 8.608 7.915 0.693 RESID 356 (Y): N 110.679 110.679 118.582 -7.903 RESID 356 (Y): HA 4.803 4.803 4.270 0.533 RESID 356 (Y): C 177.068 177.068 176.904 0.164 RESID 356 (Y): CA 54.982 54.982 61.705 -6.723 RESID 356 (Y): CB 36.755 36.755 38.433 -1.678 RESID 356 (Y): H 6.124 6.124 8.103 -1.979 RESID 357 (C): N 121.562 121.562 116.605 4.957 RESID 357 (C): HA 4.521 4.521 4.114 0.407 RESID 357 (C): C 174.859 174.859 176.716 -1.857 RESID 357 (C): CA 62.320 62.320 60.694 1.627 RESID 357 (C): CB 30.913 30.913 26.974 3.939 RESID 357 (C): H 7.611 7.611 8.311 -0.700 RESID 358 (L): N 119.045 119.045 119.155 -0.110 RESID 358 (L): HA 4.021 4.021 4.160 -0.139 RESID 358 (L): C 178.009 178.009 176.936 1.073 RESID 358 (L): CA 55.269 55.269 56.608 -1.339 RESID 358 (L): CB 43.900 43.900 42.493 1.407 RESID 358 (L): H 6.411 6.411 8.221 -1.810 RESID 359 (D): N 117.081 117.081 117.066 0.015 RESID 359 (D): HA 4.883 4.883 4.502 0.381 RESID 359 (D): CA 50.148 50.148 54.163 -4.015 RESID 359 (D): CB 43.474 43.474 40.319 3.155 RESID 359 (D): H 8.156 8.156 7.895 0.261 RESID 361 (P): HA 4.468 4.468 4.226 0.242 RESID 361 (P): C 177.756 177.756 177.358 0.398 RESID 361 (P): CA 63.126 63.126 64.570 -1.444 RESID 361 (P): CB 32.529 32.529 31.591 0.938 RESID 362 (L): N 120.920 120.920 117.920 3.000 RESID 362 (L): HA 4.758 4.758 4.329 0.429 RESID 362 (L): C 177.381 177.381 177.187 0.194 RESID 362 (L): CA 53.240 53.240 54.387 -1.147 RESID 362 (L): CB 43.893 43.893 40.458 3.435 RESID 362 (L): H 7.819 7.819 7.578 0.241 RESID 363 (S): N 115.231 115.231 114.787 0.444 RESID 363 (S): HA 4.367 4.367 4.124 0.243 RESID 363 (S): C 174.081 174.081 175.188 -1.107 RESID 363 (S): CA 59.311 59.311 60.261 -0.950 RESID 363 (S): CB 63.714 63.714 63.159 0.555 RESID 363 (S): H 8.914 8.914 7.762 1.152 RESID 364 (S): N 112.875 112.875 116.172 -3.297 RESID 364 (S): HA 4.455 4.455 4.341 0.114 RESID 364 (S): C 173.006 173.006 173.776 -0.770 RESID 364 (S): CA 56.612 56.612 58.771 -2.159 RESID 364 (S): CB 65.059 65.059 63.929 1.130 RESID 364 (S): H 7.479 7.479 7.772 -0.293 RESID 365 (V): N 123.167 123.167 124.412 -1.245 RESID 365 (V): HA 3.865 3.865 4.295 -0.430 RESID 365 (V): CA 61.284 61.284 59.014 2.270 RESID 365 (V): CB 32.126 32.126 33.754 -1.627 RESID 365 (V): H 8.728 8.728 8.150 0.578 RESID 366 (P): HA 4.407 4.407 4.227 0.180 RESID 366 (P): C 175.813 175.813 177.687 -1.874 RESID 366 (P): CA 63.409 63.409 63.212 0.197 RESID 366 (P): CB 32.350 32.350 30.700 1.650 RESID 367 (S): N 116.072 116.072 112.640 3.432 RESID 367 (S): HA 4.412 4.412 4.219 0.193 RESID 367 (S): C 174.797 174.797 175.042 -0.245 RESID 367 (S): CA 58.597 58.597 59.784 -1.187 RESID 367 (S): CB 64.443 64.443 62.430 2.013 RESID 367 (S): H 8.670 8.670 8.082 0.588 RESID 368 (E): N 122.594 122.594 120.685 1.909 RESID 368 (E): HA 4.175 4.175 4.104 0.071 RESID 368 (E): C 176.420 176.420 176.543 -0.123 RESID 368 (E): CA 57.835 57.835 58.241 -0.406 RESID 368 (E): CB 30.845 30.845 30.014 0.831 RESID 368 (E): H 8.745 8.745 7.734 1.011 RESID 369 (D): N 120.677 120.677 117.497 3.180 RESID 369 (D): HA 4.330 4.330 4.956 -0.626 RESID 369 (D): C 174.213 174.213 175.886 -1.673 RESID 369 (D): CA 57.221 57.221 52.669 4.552 RESID 369 (D): CB 41.352 41.352 43.203 -1.851 RESID 369 (D): H 8.630 8.630 7.746 0.884 RESID 370 (E): N 115.529 115.529 121.232 -5.703 RESID 370 (E): HA 4.846 4.846 4.120 0.726 RESID 370 (E): C 175.061 175.061 175.288 -0.227 RESID 370 (E): CA 54.365 54.365 56.122 -1.757 RESID 370 (E): CB 32.333 32.333 28.134 4.199 RESID 370 (E): H 7.837 7.837 8.746 -0.909 RESID 371 (W): N 123.853 123.853 121.478 2.375 RESID 371 (W): HA 4.312 4.312 4.330 -0.018 RESID 371 (W): C 171.613 171.613 174.214 -2.601 RESID 371 (W): CA 59.719 59.719 57.316 2.403 RESID 371 (W): CB 31.138 31.138 29.537 1.601 RESID 371 (W): H 9.168 9.168 7.810 1.358 RESID 372 (Y): N 122.789 122.789 122.347 0.442 RESID 372 (Y): HA 5.233 5.233 4.162 1.071 RESID 372 (Y): C 173.878 173.878 175.043 -1.165 RESID 372 (Y): CA 54.847 54.847 55.687 -0.840 RESID 372 (Y): CB 41.441 41.441 41.424 0.017 RESID 372 (Y): H 6.917 6.917 7.605 -0.688 RESID 373 (C): N 127.559 127.559 121.061 6.498 RESID 373 (C): HA 3.494 3.494 4.075 -0.581 RESID 373 (C): CA 57.469 57.469 58.488 -1.019 RESID 373 (C): H 9.330 9.330 8.862 0.468 RESID 374 (P): C 178.009 178.009 178.471 -0.462 RESID 374 (P): CA 65.394 65.394 65.874 -0.479 RESID 374 (P): CB 32.145 32.145 31.920 0.225 RESID 375 (E): N 116.741 116.741 116.609 0.132 RESID 375 (E): HA 4.227 4.227 4.065 0.162 RESID 375 (E): C 177.139 177.139 177.827 -0.688 RESID 375 (E): CA 58.436 58.436 58.877 -0.441 RESID 375 (E): CB 30.814 30.814 28.605 2.208 RESID 375 (E): H 8.142 8.142 8.768 -0.626 RESID 376 (C): N 122.428 122.428 117.981 4.447 RESID 376 (C): HA 4.038 4.038 4.251 -0.213 RESID 376 (C): C 176.671 176.671 177.056 -0.385 RESID 376 (C): CA 62.516 62.516 60.739 1.777 RESID 376 (C): CB 31.207 31.207 26.369 4.838 RESID 376 (C): H 8.084 8.084 7.453 0.631 RESID 377 (R): N 117.649 117.649 119.879 -2.230 RESID 377 (R): HA 3.930 3.930 4.151 -0.221 RESID 377 (R): C 175.223 175.223 175.694 -0.471 RESID 377 (R): CA 56.343 56.343 57.621 -1.278 RESID 377 (R): CB 30.723 30.723 30.381 0.341 RESID 377 (R): H 7.867 7.867 8.207 -0.340 RESID 378 (N): N 119.704 119.704 114.909 4.795 RESID 378 (N): HA 4.695 4.695 4.407 0.288 RESID 378 (N): C 173.930 173.930 173.881 0.049 RESID 378 (N): CA 53.133 53.133 54.041 -0.908 RESID 378 (N): CB 39.437 39.437 36.746 2.691 RESID 378 (N): H 8.216 8.216 7.768 0.448 N HA C CA CB H RESID 313 (P): ----- 0.045 0.455 -0.492 -0.612 ----- RESID 314 (S): 4.989 -0.073 -0.678 2.873 -0.658 2.685 RESID 315 (C): -0.478 0.277 0.646 -0.983 7.346 0.181 RESID 316 (K): 1.079 0.036 -1.544 -1.349 0.026 0.180 RESID 317 (H): 2.963 -0.014 1.755 1.166 1.020 0.277 RESID 318 (C): -1.472 0.197 2.405 0.468 3.346 0.456 RESID 319 (K): -5.955 -0.372 -1.401 1.600 -2.990 -0.677 RESID 320 (D): -1.942 -0.199 0.181 -0.172 -1.359 1.025 RESID 321 (D): -1.700 -0.133 0.125 -0.064 -1.088 -0.971 RESID 322 (V): -0.933 0.069 -0.382 -0.538 -0.778 -0.315 RESID 323 (N): 0.841 0.074 -0.939 -0.787 0.732 0.132 RESID 324 (R): 2.298 0.031 1.301 -0.362 -0.569 0.336 RESID 325 (L): 0.423 -0.031 0.927 0.846 -1.698 0.091 RESID 326 (C): 0.331 -0.411 -1.517 4.131 1.411 0.396 RESID 327 (R): 5.478 0.427 -2.720 -2.844 -0.871 0.267 RESID 328 (V): 5.234 0.281 -0.280 0.746 0.553 1.396 RESID 329 (C): 2.224 0.481 -0.774 -0.420 4.955 0.673 RESID 330 (A): 8.311 0.209 -1.081 -0.853 -0.691 -0.948 RESID 331 (C): -0.320 -1.045 1.427 0.242 1.481 -1.360 RESID 332 (H): 5.219 0.529 -0.935 -3.809 -1.093 0.899 RESID 333 (L): 3.568 0.050 -0.439 0.378 -0.589 1.032 RESID 334 (C): 0.561 0.789 0.394 -1.898 5.047 0.391 RESID 335 (G): 7.827 ----- -2.234 0.331 ----- 0.183 RESID 336 (G): 4.624 ----- 0.306 1.025 ----- 1.536 RESID 337 (R): -1.000 -0.155 2.115 -0.499 0.270 0.256 RESID 338 (Q): -1.727 -0.084 1.871 1.371 -3.418 1.227 RESID 339 (D): -4.073 -0.074 ----- ----- -0.305 1.339 RESID 340 (P): ----- -0.150 0.740 1.000 -2.192 ----- RESID 341 (D): -1.643 0.174 -0.767 -1.789 -0.736 0.443 RESID 342 (K): 2.170 0.082 -2.045 -2.378 1.058 0.589 RESID 343 (Q): 0.578 -0.061 2.104 -1.307 -0.995 -0.543 RESID 344 (L): -2.991 -0.549 ----- -0.617 -0.506 -0.578 RESID 345 (M): -5.580 0.502 0.125 -1.306 -2.480 -0.299 RESID 346 (C): -0.903 -0.085 3.252 1.615 3.115 0.697 RESID 347 (D): 3.000 0.154 -2.403 1.274 -0.122 0.304 RESID 348 (E): 6.332 0.764 -0.175 1.109 0.524 1.392 RESID 349 (C): 3.403 0.136 ----- ----- 1.965 0.954 RESID 350 (D): ----- -0.135 ----- -0.117 2.145 ----- RESID 351 (M): -1.140 -0.128 -1.065 -0.241 -0.526 1.005 RESID 352 (A): 0.077 0.489 1.409 -0.040 -0.081 0.528 RESID 353 (F): -1.198 0.405 0.632 -0.839 2.038 0.832 RESID 354 (H): -0.190 0.078 3.515 2.509 1.509 0.447 RESID 355 (I): -4.451 0.270 -0.844 1.329 -1.121 0.693 RESID 356 (Y): -7.903 0.533 0.164 -6.723 -1.678 -1.979 RESID 357 (C): 4.957 0.407 -1.857 1.627 3.939 -0.700 RESID 358 (L): -0.110 -0.139 1.073 -1.339 1.407 -1.810 RESID 359 (D): 0.015 0.381 ----- -4.015 3.155 0.261 RESID 361 (P): ----- 0.242 0.398 -1.444 0.938 ----- RESID 362 (L): 3.000 0.429 0.194 -1.147 3.435 0.241 RESID 363 (S): 0.444 0.243 -1.107 -0.950 0.555 1.152 RESID 364 (S): -3.297 0.114 -0.770 -2.159 1.130 -0.293 RESID 365 (V): -1.245 -0.430 ----- 2.270 -1.627 0.578 RESID 366 (P): ----- 0.180 -1.874 0.197 1.650 ----- RESID 367 (S): 3.432 0.193 -0.245 -1.187 2.013 0.588 RESID 368 (E): 1.909 0.071 -0.123 -0.406 0.831 1.011 RESID 369 (D): 3.180 -0.626 -1.673 4.552 -1.851 0.884 RESID 370 (E): -5.703 0.726 -0.227 -1.757 4.199 -0.909 RESID 371 (W): 2.375 -0.018 -2.601 2.403 1.601 1.358 RESID 372 (Y): 0.442 1.071 -1.165 -0.840 0.017 -0.688 RESID 373 (C): 6.498 -0.581 ----- -1.019 ----- 0.468 RESID 374 (P): ----- ----- -0.462 -0.479 0.225 ----- RESID 375 (E): 0.132 0.162 -0.688 -0.441 2.208 -0.626 RESID 376 (C): 4.447 -0.213 -0.385 1.777 4.838 0.631 RESID 377 (R): -2.230 -0.221 -0.471 -1.278 0.341 -0.340 RESID 378 (N): 4.795 0.288 0.049 -0.908 2.691 0.448 DATA CS_STAT_INFO N RMS: 3.558 ppm Count: 60 Average Difference: -0.785 +/- 3.499 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 68 Average Difference: -0.084 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.382 ppm Count: 58 Average Difference: 0.143 +/- 1.387 ppm DATA CS_STAT_INFO CA RMS: 1.822 ppm Count: 64 Average Difference: 0.195 +/- 1.826 ppm DATA CS_STAT_INFO CB RMS: 2.224 ppm Count: 62 Average Difference: -0.695 +/- 2.130 ppm DATA CS_STAT_INFO HN RMS: 0.889 ppm Count: 60 Average Difference: -0.279 +/- 0.851 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 113.145 -2.860 RESID 312 (G): CA 44.523 44.523 44.058 0.465 RESID 312 (G): H 7.817 7.817 8.204 -0.387 RESID 313 (P): HA 4.415 4.415 4.345 0.070 RESID 313 (P): C 176.854 176.854 176.481 0.373 RESID 313 (P): CA 62.562 62.562 63.232 -0.670 RESID 313 (P): CB 31.580 31.580 32.164 -0.584 RESID 314 (S): N 120.611 120.611 115.159 5.452 RESID 314 (S): HA 4.298 4.298 4.324 -0.026 RESID 314 (S): C 174.802 174.802 174.561 0.241 RESID 314 (S): CA 60.521 60.521 58.896 1.625 RESID 314 (S): CB 63.330 63.330 63.879 -0.549 RESID 314 (S): H 10.420 10.420 7.854 2.566 RESID 315 (C): N 125.169 125.169 121.713 3.456 RESID 315 (C): HA 4.701 4.701 4.275 0.426 RESID 315 (C): C 176.863 176.863 175.837 1.026 RESID 315 (C): CA 58.063 58.063 59.385 -1.322 RESID 315 (C): CB 32.418 32.418 26.370 6.048 RESID 315 (C): H 9.167 9.167 8.882 0.285 RESID 316 (K): N 127.185 127.185 122.302 4.883 RESID 316 (K): HA 3.986 3.986 3.994 -0.008 RESID 316 (K): C 176.325 176.325 175.664 0.661 RESID 316 (K): CA 57.907 57.907 57.996 -0.089 RESID 316 (K): CB 31.933 31.933 32.154 -0.221 RESID 316 (K): H 8.968 8.968 8.611 0.357 RESID 317 (H): N 121.605 121.605 115.386 6.219 RESID 317 (H): HA 4.360 4.360 4.675 -0.315 RESID 317 (H): C 176.401 176.401 174.532 1.869 RESID 317 (H): CA 59.410 59.410 56.030 3.380 RESID 317 (H): CB 31.017 31.017 30.435 0.582 RESID 317 (H): H 8.874 8.874 7.812 1.062 RESID 318 (C): N 115.147 115.147 117.924 -2.777 RESID 318 (C): HA 4.843 4.843 4.732 0.111 RESID 318 (C): C 176.920 176.920 174.407 2.513 RESID 318 (C): CA 57.926 57.926 58.219 -0.293 RESID 318 (C): CB 31.925 31.925 30.020 1.905 RESID 318 (C): H 8.086 8.086 7.726 0.360 RESID 319 (K): N 119.689 119.689 124.497 -4.808 RESID 319 (K): HA 3.883 3.883 4.365 -0.482 RESID 319 (K): C 174.683 174.683 175.935 -1.252 RESID 319 (K): CA 57.642 57.642 55.619 2.023 RESID 319 (K): CB 28.435 28.435 31.890 -3.454 RESID 319 (K): H 7.912 7.912 8.553 -0.641 RESID 320 (D): N 117.512 117.512 118.244 -0.732 RESID 320 (D): HA 4.201 4.201 4.336 -0.135 RESID 320 (D): C 174.868 174.868 174.913 -0.045 RESID 320 (D): CA 54.471 54.471 55.090 -0.619 RESID 320 (D): CB 38.265 38.265 39.559 -1.294 RESID 320 (D): H 8.883 8.883 7.769 1.114 RESID 321 (D): N 118.725 118.725 118.974 -0.249 RESID 321 (D): HA 4.563 4.563 4.575 -0.012 RESID 321 (D): C 177.139 177.139 177.033 0.106 RESID 321 (D): CA 53.378 53.378 53.479 -0.101 RESID 321 (D): CB 40.659 40.659 41.501 -0.842 RESID 321 (D): H 7.241 7.241 8.139 -0.898 RESID 322 (V): N 122.060 122.060 122.749 -0.689 RESID 322 (V): HA 3.882 3.882 3.769 0.113 RESID 322 (V): C 176.673 176.673 176.946 -0.273 RESID 322 (V): CA 63.887 63.887 65.281 -1.394 RESID 322 (V): CB 31.268 31.268 31.874 -0.606 RESID 322 (V): H 8.059 8.059 8.190 -0.131 RESID 323 (N): N 117.724 117.724 117.596 0.128 RESID 323 (N): HA 4.708 4.708 4.614 0.094 RESID 323 (N): C 174.691 174.691 175.763 -1.072 RESID 323 (N): CA 53.828 53.828 54.620 -0.792 RESID 323 (N): CB 39.210 39.210 39.015 0.195 RESID 323 (N): H 8.507 8.507 8.299 0.208 RESID 324 (R): N 119.992 119.992 118.712 1.280 RESID 324 (R): HA 4.628 4.628 4.444 0.184 RESID 324 (R): C 175.853 175.853 174.604 1.249 RESID 324 (R): CA 54.539 54.539 55.133 -0.594 RESID 324 (R): CB 32.345 32.345 31.692 0.653 RESID 324 (R): H 7.961 7.961 7.629 0.332 RESID 325 (L): N 123.936 123.936 123.204 0.732 RESID 325 (L): HA 4.429 4.429 4.549 -0.120 RESID 325 (L): C 177.619 177.619 176.500 1.119 RESID 325 (L): CA 54.733 54.733 54.260 0.474 RESID 325 (L): CB 42.503 42.503 43.940 -1.437 RESID 325 (L): H 8.450 8.450 8.278 0.172 RESID 326 (C): N 123.654 123.654 125.579 -1.925 RESID 326 (C): HA 4.452 4.452 4.812 -0.360 RESID 326 (C): C 174.465 174.465 175.895 -1.430 RESID 326 (C): CA 60.451 60.451 57.368 3.083 RESID 326 (C): CB 32.704 32.704 28.886 3.818 RESID 326 (C): H 9.287 9.287 8.767 0.520 RESID 327 (R): N 126.783 126.783 126.023 0.760 RESID 327 (R): HA 4.590 4.590 4.229 0.361 RESID 327 (R): C 175.080 175.080 176.545 -1.465 RESID 327 (R): CA 56.306 56.306 58.755 -2.449 RESID 327 (R): CB 29.088 29.088 30.225 -1.137 RESID 327 (R): H 8.884 8.884 8.786 0.098 RESID 328 (V): N 122.803 122.803 116.445 6.358 RESID 328 (V): HA 4.120 4.120 3.818 0.302 RESID 328 (V): C 176.606 176.606 177.094 -0.488 RESID 328 (V): CA 65.689 65.689 64.993 0.696 RESID 328 (V): CB 32.255 32.255 31.769 0.486 RESID 328 (V): H 9.057 9.057 7.717 1.340 RESID 329 (C): N 117.585 117.585 116.938 0.647 RESID 329 (C): HA 4.963 4.963 4.307 0.656 RESID 329 (C): C 174.506 174.506 175.514 -1.008 RESID 329 (C): CA 58.198 58.198 59.728 -1.530 RESID 329 (C): CB 31.534 31.534 26.820 4.715 RESID 329 (C): H 8.360 8.360 7.787 0.573 RESID 330 (A): N 130.535 130.535 121.992 8.543 RESID 330 (A): HA 4.570 4.570 4.658 -0.088 RESID 330 (A): C 174.982 174.982 175.817 -0.835 RESID 330 (A): CA 50.436 50.436 50.963 -0.527 RESID 330 (A): CB 19.294 19.294 20.276 -0.981 RESID 330 (A): H 7.056 7.056 8.086 -1.030 RESID 331 (C): N 118.433 118.433 119.261 -0.828 RESID 331 (C): HA 3.599 3.599 4.588 -0.989 RESID 331 (C): C 177.945 177.945 176.051 1.894 RESID 331 (C): CA 60.060 60.060 60.248 -0.188 RESID 331 (C): CB 30.473 30.473 26.314 4.159 RESID 331 (C): H 7.091 7.091 8.575 -1.484 RESID 332 (H): N 127.771 127.771 126.950 0.821 RESID 332 (H): HA 4.765 4.765 4.260 0.505 RESID 332 (H): C 174.374 174.374 175.545 -1.171 RESID 332 (H): CA 56.249 56.249 58.849 -2.600 RESID 332 (H): CB 29.003 29.003 30.234 -1.231 RESID 332 (H): H 9.757 9.757 8.892 0.865 RESID 333 (L): N 117.836 117.836 116.660 1.176 RESID 333 (L): HA 4.585 4.585 4.135 0.450 RESID 333 (L): C 177.642 177.642 177.008 0.634 RESID 333 (L): CA 55.702 55.702 56.256 -0.554 RESID 333 (L): CB 42.993 42.993 42.677 0.316 RESID 333 (L): H 8.802 8.802 7.884 0.918 RESID 334 (C): N 118.297 118.297 118.142 0.155 RESID 334 (C): HA 5.077 5.077 4.801 0.276 RESID 334 (C): C 176.751 176.751 175.396 1.355 RESID 334 (C): CA 58.842 58.842 57.217 1.625 RESID 334 (C): CB 32.434 32.434 26.842 5.592 RESID 334 (C): H 8.331 8.331 7.829 0.502 RESID 335 (G): N 115.884 115.884 113.636 2.248 RESID 335 (G): C 172.074 172.074 173.788 -1.714 RESID 335 (G): CA 45.752 45.752 45.167 0.585 RESID 335 (G): H 8.620 8.620 8.520 0.100 RESID 336 (G): N 111.245 111.245 109.792 1.453 RESID 336 (G): C 174.098 174.098 172.227 1.871 RESID 336 (G): CA 45.070 45.070 44.934 0.135 RESID 336 (G): H 9.584 9.584 7.530 2.054 RESID 337 (R): N 118.756 118.756 119.911 -1.155 RESID 337 (R): HA 4.413 4.413 4.415 -0.002 RESID 337 (R): C 177.621 177.621 175.562 2.059 RESID 337 (R): CA 55.378 55.378 56.516 -1.138 RESID 337 (R): CB 31.238 31.238 30.580 0.658 RESID 337 (R): H 8.831 8.831 8.411 0.420 RESID 338 (Q): N 120.886 120.886 122.375 -1.489 RESID 338 (Q): HA 4.363 4.363 4.267 0.096 RESID 338 (Q): C 176.249 176.249 173.441 2.808 RESID 338 (Q): CA 55.665 55.665 55.114 0.551 RESID 338 (Q): CB 27.891 27.891 29.059 -1.168 RESID 338 (Q): H 9.579 9.579 8.333 1.246 RESID 339 (D): N 117.642 117.642 120.670 -3.028 RESID 339 (D): HA 4.636 4.636 4.314 0.322 RESID 339 (D): CB 41.238 41.238 40.143 1.095 RESID 339 (D): H 9.693 9.693 8.573 1.120 RESID 340 (P): HA 4.140 4.140 4.119 0.021 RESID 340 (P): C 177.556 177.556 178.314 -0.758 RESID 340 (P): CA 65.903 65.903 64.694 1.210 RESID 340 (P): CB 30.065 30.065 31.671 -1.606 RESID 341 (D): N 114.662 114.662 118.880 -4.218 RESID 341 (D): HA 4.614 4.614 4.439 0.175 RESID 341 (D): C 176.392 176.392 176.930 -0.538 RESID 341 (D): CA 54.520 54.520 55.964 -1.444 RESID 341 (D): CB 39.193 39.193 39.875 -0.682 RESID 341 (D): H 9.202 9.202 8.134 1.068 RESID 342 (K): N 117.738 117.738 117.443 0.295 RESID 342 (K): HA 4.382 4.382 4.463 -0.081 RESID 342 (K): C 174.980 174.980 175.650 -0.670 RESID 342 (K): CA 54.594 54.594 55.572 -0.978 RESID 342 (K): CB 33.805 33.805 32.568 1.237 RESID 342 (K): H 8.116 8.116 7.723 0.393 RESID 343 (Q): N 119.246 119.246 120.660 -1.414 RESID 343 (Q): HA 4.493 4.493 4.274 0.219 RESID 343 (Q): C 176.159 176.159 175.048 1.111 RESID 343 (Q): CA 53.540 53.540 55.559 -2.019 RESID 343 (Q): CB 29.296 29.296 29.347 -0.051 RESID 343 (Q): H 7.132 7.132 7.545 -0.413 RESID 344 (L): N 125.242 125.242 128.043 -2.801 RESID 344 (L): HA 4.296 4.296 4.795 -0.499 RESID 344 (L): CA 53.487 53.487 54.648 -1.161 RESID 344 (L): CB 44.468 44.468 45.170 -0.702 RESID 344 (L): H 8.226 8.226 8.748 -0.522 RESID 345 (M): N 118.991 118.991 124.334 -5.343 RESID 345 (M): HA 5.427 5.427 5.051 0.376 RESID 345 (M): C 175.081 175.081 174.996 0.085 RESID 345 (M): CA 53.093 53.093 54.025 -0.932 RESID 345 (M): CB 32.895 32.895 35.818 -2.923 RESID 345 (M): H 8.116 8.116 8.363 -0.247 RESID 346 (C): N 124.820 124.820 125.675 -0.855 RESID 346 (C): HA 4.757 4.757 4.839 -0.082 RESID 346 (C): C 177.970 177.970 174.942 3.028 RESID 346 (C): CA 59.850 59.850 58.522 1.328 RESID 346 (C): CB 32.364 32.364 29.410 2.954 RESID 346 (C): H 9.099 9.099 8.402 0.697 RESID 347 (D): N 129.475 129.475 126.232 3.243 RESID 347 (D): HA 4.620 4.620 4.456 0.164 RESID 347 (D): C 174.931 174.931 177.466 -2.535 RESID 347 (D): CA 57.814 57.814 56.752 1.062 RESID 347 (D): CB 40.994 40.994 41.171 -0.177 RESID 347 (D): H 9.178 9.178 8.783 0.395 RESID 348 (E): N 124.114 124.114 118.584 5.530 RESID 348 (E): HA 4.869 4.869 4.188 0.681 RESID 348 (E): C 176.511 176.511 176.504 0.007 RESID 348 (E): CA 58.534 58.534 57.701 0.833 RESID 348 (E): CB 30.489 30.489 30.250 0.239 RESID 348 (E): H 9.609 9.609 8.228 1.381 RESID 349 (C): N 118.871 118.871 116.240 2.631 RESID 349 (C): HA 4.804 4.804 4.678 0.126 RESID 349 (C): CB 32.123 32.123 30.352 1.771 RESID 349 (C): H 8.537 8.537 7.675 0.862 RESID 350 (D): HA 4.463 4.463 4.604 -0.141 RESID 350 (D): CA 55.030 55.030 54.173 0.857 RESID 350 (D): CB 41.492 41.492 39.719 1.773 RESID 351 (M): N 117.052 117.052 119.071 -2.019 RESID 351 (M): HA 4.521 4.521 4.538 -0.017 RESID 351 (M): C 173.531 173.531 175.246 -1.715 RESID 351 (M): CA 54.766 54.766 53.608 1.159 RESID 351 (M): CB 34.622 34.622 33.492 1.130 RESID 351 (M): H 8.096 8.096 7.135 0.961 RESID 352 (A): N 123.002 123.002 123.868 -0.866 RESID 352 (A): HA 5.428 5.428 5.119 0.309 RESID 352 (A): C 177.418 177.418 176.398 1.020 RESID 352 (A): CA 50.034 50.034 50.259 -0.225 RESID 352 (A): CB 21.772 21.772 21.734 0.038 RESID 352 (A): H 8.544 8.544 8.099 0.445 RESID 353 (F): N 116.022 116.022 117.137 -1.115 RESID 353 (F): HA 5.152 5.152 4.840 0.312 RESID 353 (F): C 176.914 176.914 176.396 0.518 RESID 353 (F): CA 56.418 56.418 57.351 -0.933 RESID 353 (F): CB 43.159 43.159 41.485 1.674 RESID 353 (F): H 9.096 9.096 8.182 0.914 RESID 354 (H): N 124.101 124.101 125.161 -1.060 RESID 354 (H): HA 4.640 4.640 4.534 0.106 RESID 354 (H): C 180.369 180.369 176.743 3.626 RESID 354 (H): CA 58.792 58.792 56.181 2.611 RESID 354 (H): CB 31.074 31.074 29.794 1.280 RESID 354 (H): H 9.411 9.411 9.224 0.187 RESID 355 (I): N 115.009 115.009 121.071 -6.062 RESID 355 (I): HA 3.940 3.940 3.628 0.312 RESID 355 (I): C 175.470 175.470 176.244 -0.774 RESID 355 (I): CA 65.585 65.585 64.444 1.141 RESID 355 (I): CB 36.300 36.300 37.998 -1.698 RESID 355 (I): H 8.608 8.608 8.034 0.574 RESID 356 (Y): N 110.679 110.679 118.906 -8.227 RESID 356 (Y): HA 4.803 4.803 4.210 0.593 RESID 356 (Y): C 177.068 177.068 177.028 0.040 RESID 356 (Y): CA 54.982 54.982 61.948 -6.966 RESID 356 (Y): CB 36.755 36.755 38.069 -1.314 RESID 356 (Y): H 6.124 6.124 8.054 -1.930 RESID 357 (C): N 121.562 121.562 115.862 5.700 RESID 357 (C): HA 4.521 4.521 4.130 0.391 RESID 357 (C): C 174.859 174.859 176.615 -1.756 RESID 357 (C): CA 62.320 62.320 61.209 1.111 RESID 357 (C): CB 30.913 30.913 26.492 4.421 RESID 357 (C): H 7.611 7.611 7.977 -0.366 RESID 358 (L): N 119.045 119.045 118.068 0.977 RESID 358 (L): HA 4.021 4.021 4.202 -0.181 RESID 358 (L): C 178.009 178.009 176.787 1.222 RESID 358 (L): CA 55.269 55.269 56.741 -1.472 RESID 358 (L): CB 43.900 43.900 42.657 1.243 RESID 358 (L): H 6.411 6.411 8.491 -2.080 RESID 359 (D): N 117.081 117.081 116.163 0.918 RESID 359 (D): HA 4.883 4.883 4.450 0.433 RESID 359 (D): CA 50.148 50.148 54.763 -4.615 RESID 359 (D): CB 43.474 43.474 39.812 3.662 RESID 359 (D): H 8.156 8.156 7.872 0.284 RESID 361 (P): HA 4.468 4.468 4.216 0.252 RESID 361 (P): C 177.756 177.756 177.802 -0.046 RESID 361 (P): CA 63.126 63.126 64.645 -1.519 RESID 361 (P): CB 32.529 32.529 31.632 0.897 RESID 362 (L): N 120.920 120.920 116.920 4.000 RESID 362 (L): HA 4.758 4.758 4.018 0.740 RESID 362 (L): C 177.381 177.381 177.722 -0.341 RESID 362 (L): CA 53.240 53.240 55.877 -2.638 RESID 362 (L): CB 43.893 43.893 41.517 2.376 RESID 362 (L): H 7.819 7.819 7.574 0.245 RESID 363 (S): N 115.231 115.231 111.554 3.677 RESID 363 (S): HA 4.367 4.367 4.040 0.327 RESID 363 (S): C 174.081 174.081 173.153 0.928 RESID 363 (S): CA 59.311 59.311 58.811 0.500 RESID 363 (S): CB 63.714 63.714 62.954 0.760 RESID 363 (S): H 8.914 8.914 7.999 0.915 RESID 364 (S): N 112.875 112.875 114.501 -1.626 RESID 364 (S): HA 4.455 4.455 4.550 -0.095 RESID 364 (S): C 173.006 173.006 173.464 -0.458 RESID 364 (S): CA 56.612 56.612 57.240 -0.628 RESID 364 (S): CB 65.059 65.059 65.456 -0.397 RESID 364 (S): H 7.479 7.479 7.578 -0.099 RESID 365 (V): N 123.167 123.167 120.442 2.725 RESID 365 (V): HA 3.865 3.865 4.401 -0.536 RESID 365 (V): CA 61.284 61.284 59.106 2.178 RESID 365 (V): CB 32.126 32.126 31.635 0.491 RESID 365 (V): H 8.728 8.728 8.111 0.617 RESID 366 (P): HA 4.407 4.407 4.125 0.282 RESID 366 (P): C 175.813 175.813 177.216 -1.403 RESID 366 (P): CA 63.409 63.409 63.468 -0.058 RESID 366 (P): CB 32.350 32.350 30.338 2.012 RESID 367 (S): N 116.072 116.072 112.772 3.300 RESID 367 (S): HA 4.412 4.412 4.384 0.028 RESID 367 (S): C 174.797 174.797 175.264 -0.467 RESID 367 (S): CA 58.597 58.597 60.015 -1.418 RESID 367 (S): CB 64.443 64.443 62.300 2.143 RESID 367 (S): H 8.670 8.670 8.019 0.651 RESID 368 (E): N 122.594 122.594 120.568 2.026 RESID 368 (E): HA 4.175 4.175 4.076 0.099 RESID 368 (E): C 176.420 176.420 176.609 -0.189 RESID 368 (E): CA 57.835 57.835 58.003 -0.168 RESID 368 (E): CB 30.845 30.845 29.919 0.926 RESID 368 (E): H 8.745 8.745 7.772 0.973 RESID 369 (D): N 120.677 120.677 116.173 4.504 RESID 369 (D): HA 4.330 4.330 4.781 -0.451 RESID 369 (D): C 174.213 174.213 174.999 -0.786 RESID 369 (D): CA 57.221 57.221 51.981 5.239 RESID 369 (D): CB 41.352 41.352 42.307 -0.955 RESID 369 (D): H 8.630 8.630 7.597 1.033 RESID 370 (E): N 115.529 115.529 118.911 -3.382 RESID 370 (E): HA 4.846 4.846 4.161 0.685 RESID 370 (E): C 175.061 175.061 175.325 -0.264 RESID 370 (E): CA 54.365 54.365 57.026 -2.660 RESID 370 (E): CB 32.333 32.333 28.179 4.154 RESID 370 (E): H 7.837 7.837 8.611 -0.774 RESID 371 (W): N 123.853 123.853 126.206 -2.353 RESID 371 (W): HA 4.312 4.312 4.731 -0.419 RESID 371 (W): C 171.613 171.613 173.366 -1.753 RESID 371 (W): CA 59.719 59.719 55.904 3.815 RESID 371 (W): CB 31.138 31.138 30.562 0.576 RESID 371 (W): H 9.168 9.168 7.692 1.476 RESID 372 (Y): N 122.789 122.789 121.265 1.524 RESID 372 (Y): HA 5.233 5.233 4.225 1.008 RESID 372 (Y): C 173.878 173.878 175.625 -1.747 RESID 372 (Y): CA 54.847 54.847 55.725 -0.878 RESID 372 (Y): CB 41.441 41.441 40.858 0.583 RESID 372 (Y): H 6.917 6.917 7.849 -0.932 RESID 373 (C): N 127.559 127.559 121.470 6.089 RESID 373 (C): HA 3.494 3.494 4.000 -0.506 RESID 373 (C): CA 57.469 57.469 58.904 -1.435 RESID 373 (C): H 9.330 9.330 8.992 0.338 RESID 374 (P): C 178.009 178.009 178.392 -0.383 RESID 374 (P): CA 65.394 65.394 65.857 -0.463 RESID 374 (P): CB 32.145 32.145 31.968 0.177 RESID 375 (E): N 116.741 116.741 116.667 0.074 RESID 375 (E): HA 4.227 4.227 4.103 0.124 RESID 375 (E): C 177.139 177.139 178.267 -1.128 RESID 375 (E): CA 58.436 58.436 58.796 -0.360 RESID 375 (E): CB 30.814 30.814 28.698 2.116 RESID 375 (E): H 8.142 8.142 8.849 -0.707 RESID 376 (C): N 122.428 122.428 119.518 2.910 RESID 376 (C): HA 4.038 4.038 4.248 -0.210 RESID 376 (C): C 176.671 176.671 176.653 0.018 RESID 376 (C): CA 62.516 62.516 61.157 1.359 RESID 376 (C): CB 31.207 31.207 26.092 5.115 RESID 376 (C): H 8.084 8.084 8.121 -0.037 RESID 377 (R): N 117.649 117.649 117.733 -0.084 RESID 377 (R): HA 3.930 3.930 4.085 -0.155 RESID 377 (R): C 175.223 175.223 175.851 -0.628 RESID 377 (R): CA 56.343 56.343 57.358 -1.015 RESID 377 (R): CB 30.723 30.723 30.470 0.253 RESID 377 (R): H 7.867 7.867 8.003 -0.136 RESID 378 (N): N 119.704 119.704 116.187 3.517 RESID 378 (N): HA 4.695 4.695 4.427 0.268 RESID 378 (N): C 173.930 173.930 174.758 -0.828 RESID 378 (N): CA 53.133 53.133 53.706 -0.573 RESID 378 (N): CB 39.437 39.437 37.093 2.344 RESID 378 (N): H 8.216 8.216 7.819 0.397 N HA C CA CB H RESID 313 (P): ----- 0.070 0.373 -0.670 -0.584 ----- RESID 314 (S): 5.452 -0.026 0.241 1.625 -0.549 2.566 RESID 315 (C): 3.456 0.426 1.026 -1.322 6.048 0.285 RESID 316 (K): 4.883 -0.008 0.661 -0.089 -0.221 0.357 RESID 317 (H): 6.219 -0.315 1.869 3.380 0.582 1.062 RESID 318 (C): -2.777 0.111 2.513 -0.293 1.905 0.360 RESID 319 (K): -4.808 -0.482 -1.252 2.023 -3.454 -0.641 RESID 320 (D): -0.732 -0.135 -0.045 -0.619 -1.294 1.114 RESID 321 (D): -0.249 -0.012 0.106 -0.101 -0.842 -0.898 RESID 322 (V): -0.689 0.113 -0.273 -1.394 -0.606 -0.131 RESID 323 (N): 0.128 0.094 -1.072 -0.792 0.195 0.208 RESID 324 (R): 1.280 0.184 1.249 -0.594 0.653 0.332 RESID 325 (L): 0.732 -0.120 1.119 0.474 -1.437 0.172 RESID 326 (C): -1.925 -0.360 -1.430 3.083 3.818 0.520 RESID 327 (R): 0.760 0.361 -1.465 -2.449 -1.137 0.098 RESID 328 (V): 6.358 0.302 -0.488 0.696 0.486 1.340 RESID 329 (C): 0.647 0.656 -1.008 -1.530 4.715 0.573 RESID 330 (A): 8.543 -0.088 -0.835 -0.527 -0.981 -1.030 RESID 331 (C): -0.828 -0.989 1.894 -0.188 4.159 -1.484 RESID 332 (H): 0.821 0.505 -1.171 -2.600 -1.231 0.865 RESID 333 (L): 1.176 0.450 0.634 -0.554 0.316 0.918 RESID 334 (C): 0.155 0.276 1.355 1.625 5.592 0.502 RESID 335 (G): 2.248 ----- -1.714 0.585 ----- 0.100 RESID 336 (G): 1.453 ----- 1.871 0.135 ----- 2.054 RESID 337 (R): -1.155 -0.002 2.059 -1.138 0.658 0.420 RESID 338 (Q): -1.489 0.096 2.808 0.551 -1.168 1.246 RESID 339 (D): -3.028 0.322 ----- ----- 1.095 1.120 RESID 340 (P): ----- 0.021 -0.758 1.210 -1.606 ----- RESID 341 (D): -4.218 0.175 -0.538 -1.444 -0.682 1.068 RESID 342 (K): 0.295 -0.081 -0.670 -0.978 1.237 0.393 RESID 343 (Q): -1.414 0.219 1.111 -2.019 -0.051 -0.413 RESID 344 (L): -2.801 -0.499 ----- -1.161 -0.702 -0.522 RESID 345 (M): -5.343 0.376 0.085 -0.932 -2.923 -0.247 RESID 346 (C): -0.855 -0.082 3.028 1.328 2.954 0.697 RESID 347 (D): 3.243 0.164 -2.535 1.062 -0.177 0.395 RESID 348 (E): 5.530 0.681 0.007 0.833 0.239 1.381 RESID 349 (C): 2.631 0.126 ----- ----- 1.771 0.862 RESID 350 (D): ----- -0.141 ----- 0.857 1.773 ----- RESID 351 (M): -2.019 -0.017 -1.715 1.159 1.130 0.961 RESID 352 (A): -0.866 0.309 1.020 -0.225 0.038 0.445 RESID 353 (F): -1.115 0.312 0.518 -0.933 1.674 0.914 RESID 354 (H): -1.060 0.106 3.626 2.611 1.280 0.187 RESID 355 (I): -6.062 0.312 -0.774 1.141 -1.698 0.574 RESID 356 (Y): -8.227 0.593 0.040 -6.966 -1.314 -1.930 RESID 357 (C): 5.700 0.391 -1.756 1.111 4.421 -0.366 RESID 358 (L): 0.977 -0.181 1.222 -1.472 1.243 -2.080 RESID 359 (D): 0.918 0.433 ----- -4.615 3.662 0.284 RESID 361 (P): ----- 0.252 -0.046 -1.519 0.897 ----- RESID 362 (L): 4.000 0.740 -0.341 -2.638 2.376 0.245 RESID 363 (S): 3.677 0.327 0.928 0.500 0.760 0.915 RESID 364 (S): -1.626 -0.095 -0.458 -0.628 -0.397 -0.099 RESID 365 (V): 2.725 -0.536 ----- 2.178 0.491 0.617 RESID 366 (P): ----- 0.282 -1.403 -0.058 2.012 ----- RESID 367 (S): 3.300 0.028 -0.467 -1.418 2.143 0.651 RESID 368 (E): 2.026 0.099 -0.189 -0.168 0.926 0.973 RESID 369 (D): 4.504 -0.451 -0.786 5.239 -0.955 1.033 RESID 370 (E): -3.382 0.685 -0.264 -2.660 4.154 -0.774 RESID 371 (W): -2.353 -0.419 -1.753 3.815 0.576 1.476 RESID 372 (Y): 1.524 1.008 -1.747 -0.878 0.583 -0.932 RESID 373 (C): 6.089 -0.506 ----- -1.435 ----- 0.338 RESID 374 (P): ----- ----- -0.383 -0.463 0.177 ----- RESID 375 (E): 0.074 0.124 -1.128 -0.360 2.116 -0.707 RESID 376 (C): 2.910 -0.210 0.018 1.359 5.115 -0.037 RESID 377 (R): -0.084 -0.155 -0.628 -1.015 0.253 -0.136 RESID 378 (N): 3.517 0.268 -0.828 -0.573 2.344 0.397 DATA CS_STAT_INFO N RMS: 3.392 ppm Count: 60 Average Difference: -0.600 +/- 3.366 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 68 Average Difference: -0.080 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.329 ppm Count: 58 Average Difference: -0.025 +/- 1.340 ppm DATA CS_STAT_INFO CA RMS: 1.877 ppm Count: 64 Average Difference: 0.162 +/- 1.884 ppm DATA CS_STAT_INFO CB RMS: 2.187 ppm Count: 62 Average Difference: -0.848 +/- 2.032 ppm DATA CS_STAT_INFO HN RMS: 0.908 ppm Count: 60 Average Difference: -0.303 +/- 0.863 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 112.908 -2.623 RESID 312 (G): CA 44.523 44.523 47.175 -2.652 RESID 312 (G): H 7.817 7.817 8.502 -0.685 RESID 313 (P): HA 4.415 4.415 4.567 -0.152 RESID 313 (P): C 176.854 176.854 176.332 0.522 RESID 313 (P): CA 62.562 62.562 63.348 -0.786 RESID 313 (P): CB 31.580 31.580 31.953 -0.373 RESID 314 (S): N 120.611 120.611 114.997 5.614 RESID 314 (S): HA 4.298 4.298 4.390 -0.092 RESID 314 (S): C 174.802 174.802 174.387 0.415 RESID 314 (S): CA 60.521 60.521 57.665 2.856 RESID 314 (S): CB 63.330 63.330 64.629 -1.299 RESID 314 (S): H 10.420 10.420 7.767 2.653 RESID 315 (C): N 125.169 125.169 127.895 -2.726 RESID 315 (C): HA 4.701 4.701 4.463 0.238 RESID 315 (C): C 176.863 176.863 175.782 1.081 RESID 315 (C): CA 58.063 58.063 58.448 -0.385 RESID 315 (C): CB 32.418 32.418 25.306 7.112 RESID 315 (C): H 9.167 9.167 8.963 0.204 RESID 316 (K): N 127.185 127.185 126.889 0.296 RESID 316 (K): HA 3.986 3.986 3.943 0.043 RESID 316 (K): C 176.325 176.325 177.544 -1.219 RESID 316 (K): CA 57.907 57.907 58.324 -0.417 RESID 316 (K): CB 31.933 31.933 32.108 -0.174 RESID 316 (K): H 8.968 8.968 8.118 0.850 RESID 317 (H): N 121.605 121.605 117.342 4.263 RESID 317 (H): HA 4.360 4.360 4.433 -0.073 RESID 317 (H): C 176.401 176.401 175.466 0.935 RESID 317 (H): CA 59.410 59.410 57.930 1.480 RESID 317 (H): CB 31.017 31.017 29.850 1.167 RESID 317 (H): H 8.874 8.874 8.051 0.823 RESID 318 (C): N 115.147 115.147 116.881 -1.734 RESID 318 (C): HA 4.843 4.843 4.723 0.120 RESID 318 (C): C 176.920 176.920 174.865 2.055 RESID 318 (C): CA 57.926 57.926 57.787 0.139 RESID 318 (C): CB 31.925 31.925 28.590 3.335 RESID 318 (C): H 8.086 8.086 7.715 0.371 RESID 319 (K): N 119.689 119.689 125.451 -5.762 RESID 319 (K): HA 3.883 3.883 4.108 -0.225 RESID 319 (K): C 174.683 174.683 176.580 -1.897 RESID 319 (K): CA 57.642 57.642 57.400 0.242 RESID 319 (K): CB 28.435 28.435 31.994 -3.559 RESID 319 (K): H 7.912 7.912 8.696 -0.784 RESID 320 (D): N 117.512 117.512 117.538 -0.026 RESID 320 (D): HA 4.201 4.201 4.477 -0.276 RESID 320 (D): C 174.868 174.868 174.473 0.395 RESID 320 (D): CA 54.471 54.471 54.371 0.100 RESID 320 (D): CB 38.265 38.265 39.518 -1.253 RESID 320 (D): H 8.883 8.883 7.822 1.061 RESID 321 (D): N 118.725 118.725 119.815 -1.090 RESID 321 (D): HA 4.563 4.563 4.641 -0.078 RESID 321 (D): C 177.139 177.139 177.710 -0.571 RESID 321 (D): CA 53.378 53.378 54.092 -0.714 RESID 321 (D): CB 40.659 40.659 41.589 -0.930 RESID 321 (D): H 7.241 7.241 8.181 -0.940 RESID 322 (V): N 122.060 122.060 124.634 -2.574 RESID 322 (V): HA 3.882 3.882 3.747 0.135 RESID 322 (V): C 176.673 176.673 176.606 0.067 RESID 322 (V): CA 63.887 63.887 64.862 -0.975 RESID 322 (V): CB 31.268 31.268 32.404 -1.135 RESID 322 (V): H 8.059 8.059 8.409 -0.350 RESID 323 (N): N 117.724 117.724 116.073 1.651 RESID 323 (N): HA 4.708 4.708 4.635 0.073 RESID 323 (N): C 174.691 174.691 175.231 -0.540 RESID 323 (N): CA 53.828 53.828 54.228 -0.401 RESID 323 (N): CB 39.210 39.210 38.723 0.487 RESID 323 (N): H 8.507 8.507 8.382 0.125 RESID 324 (R): N 119.992 119.992 119.259 0.733 RESID 324 (R): HA 4.628 4.628 4.483 0.145 RESID 324 (R): C 175.853 175.853 174.144 1.709 RESID 324 (R): CA 54.539 54.539 55.177 -0.638 RESID 324 (R): CB 32.345 32.345 31.524 0.821 RESID 324 (R): H 7.961 7.961 7.417 0.544 RESID 325 (L): N 123.936 123.936 124.610 -0.674 RESID 325 (L): HA 4.429 4.429 4.654 -0.225 RESID 325 (L): C 177.619 177.619 176.524 1.095 RESID 325 (L): CA 54.733 54.733 54.063 0.670 RESID 325 (L): CB 42.503 42.503 44.656 -2.153 RESID 325 (L): H 8.450 8.450 8.373 0.077 RESID 326 (C): N 123.654 123.654 122.261 1.393 RESID 326 (C): HA 4.452 4.452 4.874 -0.422 RESID 326 (C): C 174.465 174.465 175.570 -1.105 RESID 326 (C): CA 60.451 60.451 56.542 3.909 RESID 326 (C): CB 32.704 32.704 31.527 1.177 RESID 326 (C): H 9.287 9.287 8.566 0.721 RESID 327 (R): N 126.783 126.783 121.102 5.681 RESID 327 (R): HA 4.590 4.590 4.171 0.419 RESID 327 (R): C 175.080 175.080 177.403 -2.323 RESID 327 (R): CA 56.306 56.306 58.965 -2.659 RESID 327 (R): CB 29.088 29.088 30.011 -0.923 RESID 327 (R): H 8.884 8.884 8.561 0.323 RESID 328 (V): N 122.803 122.803 117.489 5.314 RESID 328 (V): HA 4.120 4.120 3.803 0.317 RESID 328 (V): C 176.606 176.606 176.894 -0.288 RESID 328 (V): CA 65.689 65.689 65.189 0.500 RESID 328 (V): CB 32.255 32.255 31.892 0.363 RESID 328 (V): H 9.057 9.057 7.684 1.373 RESID 329 (C): N 117.585 117.585 115.301 2.284 RESID 329 (C): HA 4.963 4.963 4.449 0.514 RESID 329 (C): C 174.506 174.506 175.050 -0.544 RESID 329 (C): CA 58.198 58.198 58.872 -0.674 RESID 329 (C): CB 31.534 31.534 26.289 5.245 RESID 329 (C): H 8.360 8.360 7.852 0.508 RESID 330 (A): N 130.535 130.535 122.476 8.059 RESID 330 (A): HA 4.570 4.570 4.730 -0.160 RESID 330 (A): C 174.982 174.982 176.102 -1.120 RESID 330 (A): CA 50.436 50.436 51.397 -0.961 RESID 330 (A): CB 19.294 19.294 20.089 -0.795 RESID 330 (A): H 7.056 7.056 7.821 -0.765 RESID 331 (C): N 118.433 118.433 118.333 0.100 RESID 331 (C): HA 3.599 3.599 4.717 -1.118 RESID 331 (C): C 177.945 177.945 176.038 1.907 RESID 331 (C): CA 60.060 60.060 59.024 1.036 RESID 331 (C): CB 30.473 30.473 29.461 1.012 RESID 331 (C): H 7.091 7.091 8.094 -1.003 RESID 332 (H): N 127.771 127.771 123.028 4.743 RESID 332 (H): HA 4.765 4.765 4.208 0.557 RESID 332 (H): C 174.374 174.374 175.728 -1.354 RESID 332 (H): CA 56.249 56.249 60.237 -3.988 RESID 332 (H): CB 29.003 29.003 30.097 -1.094 RESID 332 (H): H 9.757 9.757 8.902 0.855 RESID 333 (L): N 117.836 117.836 114.759 3.077 RESID 333 (L): HA 4.585 4.585 4.452 0.133 RESID 333 (L): C 177.642 177.642 176.825 0.817 RESID 333 (L): CA 55.702 55.702 55.103 0.599 RESID 333 (L): CB 42.993 42.993 43.500 -0.507 RESID 333 (L): H 8.802 8.802 7.620 1.182 RESID 334 (C): N 118.297 118.297 118.813 -0.516 RESID 334 (C): HA 5.077 5.077 4.642 0.435 RESID 334 (C): C 176.751 176.751 176.277 0.474 RESID 334 (C): CA 58.842 58.842 58.590 0.252 RESID 334 (C): CB 32.434 32.434 26.172 6.262 RESID 334 (C): H 8.331 8.331 8.140 0.191 RESID 335 (G): N 115.884 115.884 113.540 2.344 RESID 335 (G): C 172.074 172.074 173.451 -1.377 RESID 335 (G): CA 45.752 45.752 45.735 0.017 RESID 335 (G): H 8.620 8.620 8.665 -0.045 RESID 336 (G): N 111.245 111.245 105.908 5.337 RESID 336 (G): C 174.098 174.098 173.655 0.443 RESID 336 (G): CA 45.070 45.070 44.031 1.039 RESID 336 (G): H 9.584 9.584 7.125 2.459 RESID 337 (R): N 118.756 118.756 122.153 -3.397 RESID 337 (R): HA 4.413 4.413 4.385 0.028 RESID 337 (R): C 177.621 177.621 176.043 1.578 RESID 337 (R): CA 55.378 55.378 55.476 -0.098 RESID 337 (R): CB 31.238 31.238 29.197 2.041 RESID 337 (R): H 8.831 8.831 8.663 0.168 RESID 338 (Q): N 120.886 120.886 119.766 1.120 RESID 338 (Q): HA 4.363 4.363 4.063 0.300 RESID 338 (Q): C 176.249 176.249 175.906 0.343 RESID 338 (Q): CA 55.665 55.665 57.784 -2.119 RESID 338 (Q): CB 27.891 27.891 29.045 -1.154 RESID 338 (Q): H 9.579 9.579 7.812 1.767 RESID 339 (D): N 117.642 117.642 116.777 0.865 RESID 339 (D): HA 4.636 4.636 4.687 -0.051 RESID 339 (D): CB 41.238 41.238 40.900 0.338 RESID 339 (D): H 9.693 9.693 7.988 1.705 RESID 340 (P): HA 4.140 4.140 4.406 -0.266 RESID 340 (P): C 177.556 177.556 177.941 -0.385 RESID 340 (P): CA 65.903 65.903 64.413 1.490 RESID 340 (P): CB 30.065 30.065 32.142 -2.077 RESID 341 (D): N 114.662 114.662 117.355 -2.693 RESID 341 (D): HA 4.614 4.614 4.423 0.191 RESID 341 (D): C 176.392 176.392 176.843 -0.451 RESID 341 (D): CA 54.520 54.520 56.369 -1.849 RESID 341 (D): CB 39.193 39.193 39.836 -0.643 RESID 341 (D): H 9.202 9.202 8.728 0.474 RESID 342 (K): N 117.738 117.738 115.962 1.776 RESID 342 (K): HA 4.382 4.382 4.514 -0.132 RESID 342 (K): C 174.980 174.980 175.245 -0.265 RESID 342 (K): CA 54.594 54.594 55.084 -0.490 RESID 342 (K): CB 33.805 33.805 32.752 1.052 RESID 342 (K): H 8.116 8.116 7.880 0.236 RESID 343 (Q): N 119.246 119.246 121.228 -1.982 RESID 343 (Q): HA 4.493 4.493 4.376 0.117 RESID 343 (Q): C 176.159 176.159 175.201 0.958 RESID 343 (Q): CA 53.540 53.540 55.185 -1.645 RESID 343 (Q): CB 29.296 29.296 28.912 0.384 RESID 343 (Q): H 7.132 7.132 7.219 -0.087 RESID 344 (L): N 125.242 125.242 123.142 2.100 RESID 344 (L): HA 4.296 4.296 5.001 -0.705 RESID 344 (L): CA 53.487 53.487 53.858 -0.371 RESID 344 (L): CB 44.468 44.468 44.690 -0.222 RESID 344 (L): H 8.226 8.226 8.148 0.078 RESID 345 (M): N 118.991 118.991 118.886 0.105 RESID 345 (M): HA 5.427 5.427 5.130 0.297 RESID 345 (M): C 175.081 175.081 175.939 -0.858 RESID 345 (M): CA 53.093 53.093 53.012 0.081 RESID 345 (M): CB 32.895 32.895 35.226 -2.331 RESID 345 (M): H 8.116 8.116 8.212 -0.096 RESID 346 (C): N 124.820 124.820 123.856 0.964 RESID 346 (C): HA 4.757 4.757 4.706 0.051 RESID 346 (C): C 177.970 177.970 175.036 2.934 RESID 346 (C): CA 59.850 59.850 58.814 1.036 RESID 346 (C): CB 32.364 32.364 28.057 4.307 RESID 346 (C): H 9.099 9.099 8.266 0.833 RESID 347 (D): N 129.475 129.475 128.111 1.364 RESID 347 (D): HA 4.620 4.620 4.459 0.161 RESID 347 (D): C 174.931 174.931 176.924 -1.993 RESID 347 (D): CA 57.814 57.814 56.988 0.826 RESID 347 (D): CB 40.994 40.994 41.178 -0.184 RESID 347 (D): H 9.178 9.178 8.854 0.324 RESID 348 (E): N 124.114 124.114 116.761 7.353 RESID 348 (E): HA 4.869 4.869 4.227 0.642 RESID 348 (E): C 176.511 176.511 176.126 0.385 RESID 348 (E): CA 58.534 58.534 57.561 0.973 RESID 348 (E): CB 30.489 30.489 30.151 0.338 RESID 348 (E): H 9.609 9.609 8.289 1.320 RESID 349 (C): N 118.871 118.871 118.861 0.010 RESID 349 (C): HA 4.804 4.804 4.680 0.124 RESID 349 (C): CB 32.123 32.123 30.249 1.874 RESID 349 (C): H 8.537 8.537 7.449 1.088 RESID 350 (D): HA 4.463 4.463 4.629 -0.166 RESID 350 (D): CA 55.030 55.030 55.039 -0.010 RESID 350 (D): CB 41.492 41.492 40.192 1.300 RESID 351 (M): N 117.052 117.052 117.013 0.039 RESID 351 (M): HA 4.521 4.521 4.787 -0.266 RESID 351 (M): C 173.531 173.531 174.569 -1.038 RESID 351 (M): CA 54.766 54.766 54.657 0.109 RESID 351 (M): CB 34.622 34.622 36.008 -1.386 RESID 351 (M): H 8.096 8.096 7.598 0.498 RESID 352 (A): N 123.002 123.002 122.725 0.277 RESID 352 (A): HA 5.428 5.428 5.012 0.416 RESID 352 (A): C 177.418 177.418 176.379 1.039 RESID 352 (A): CA 50.034 50.034 50.244 -0.210 RESID 352 (A): CB 21.772 21.772 21.331 0.442 RESID 352 (A): H 8.544 8.544 8.126 0.418 RESID 353 (F): N 116.022 116.022 117.179 -1.157 RESID 353 (F): HA 5.152 5.152 4.821 0.331 RESID 353 (F): C 176.914 176.914 176.454 0.460 RESID 353 (F): CA 56.418 56.418 57.358 -0.940 RESID 353 (F): CB 43.159 43.159 41.177 1.982 RESID 353 (F): H 9.096 9.096 8.192 0.904 RESID 354 (H): N 124.101 124.101 125.023 -0.922 RESID 354 (H): HA 4.640 4.640 4.557 0.083 RESID 354 (H): C 180.369 180.369 176.795 3.574 RESID 354 (H): CA 58.792 58.792 56.449 2.343 RESID 354 (H): CB 31.074 31.074 29.808 1.266 RESID 354 (H): H 9.411 9.411 9.176 0.235 RESID 355 (I): N 115.009 115.009 121.226 -6.217 RESID 355 (I): HA 3.940 3.940 3.736 0.204 RESID 355 (I): C 175.470 175.470 175.481 -0.011 RESID 355 (I): CA 65.585 65.585 63.599 1.986 RESID 355 (I): CB 36.300 36.300 37.835 -1.535 RESID 355 (I): H 8.608 8.608 8.364 0.244 RESID 356 (Y): N 110.679 110.679 119.196 -8.517 RESID 356 (Y): HA 4.803 4.803 4.233 0.570 RESID 356 (Y): C 177.068 177.068 176.711 0.357 RESID 356 (Y): CA 54.982 54.982 62.019 -7.037 RESID 356 (Y): CB 36.755 36.755 38.586 -1.831 RESID 356 (Y): H 6.124 6.124 7.989 -1.865 RESID 357 (C): N 121.562 121.562 117.522 4.040 RESID 357 (C): HA 4.521 4.521 4.074 0.447 RESID 357 (C): C 174.859 174.859 176.338 -1.479 RESID 357 (C): CA 62.320 62.320 60.947 1.373 RESID 357 (C): CB 30.913 30.913 26.436 4.477 RESID 357 (C): H 7.611 7.611 8.070 -0.459 RESID 358 (L): N 119.045 119.045 119.117 -0.072 RESID 358 (L): HA 4.021 4.021 4.191 -0.170 RESID 358 (L): C 178.009 178.009 177.120 0.889 RESID 358 (L): CA 55.269 55.269 56.518 -1.249 RESID 358 (L): CB 43.900 43.900 42.736 1.164 RESID 358 (L): H 6.411 6.411 8.109 -1.698 RESID 359 (D): N 117.081 117.081 116.548 0.533 RESID 359 (D): HA 4.883 4.883 4.458 0.425 RESID 359 (D): CA 50.148 50.148 54.427 -4.279 RESID 359 (D): CB 43.474 43.474 39.950 3.524 RESID 359 (D): H 8.156 8.156 7.701 0.455 RESID 361 (P): HA 4.468 4.468 4.212 0.256 RESID 361 (P): C 177.756 177.756 176.259 1.497 RESID 361 (P): CA 63.126 63.126 63.988 -0.862 RESID 361 (P): CB 32.529 32.529 31.803 0.726 RESID 362 (L): N 120.920 120.920 119.415 1.505 RESID 362 (L): HA 4.758 4.758 4.266 0.492 RESID 362 (L): C 177.381 177.381 176.484 0.897 RESID 362 (L): CA 53.240 53.240 54.738 -1.498 RESID 362 (L): CB 43.893 43.893 42.397 1.496 RESID 362 (L): H 7.819 7.819 7.441 0.378 RESID 363 (S): N 115.231 115.231 116.178 -0.947 RESID 363 (S): HA 4.367 4.367 4.545 -0.178 RESID 363 (S): C 174.081 174.081 173.870 0.211 RESID 363 (S): CA 59.311 59.311 57.828 1.484 RESID 363 (S): CB 63.714 63.714 63.880 -0.166 RESID 363 (S): H 8.914 8.914 8.381 0.533 RESID 364 (S): N 112.875 112.875 116.665 -3.790 RESID 364 (S): HA 4.455 4.455 4.659 -0.204 RESID 364 (S): C 173.006 173.006 173.031 -0.025 RESID 364 (S): CA 56.612 56.612 57.259 -0.647 RESID 364 (S): CB 65.059 65.059 64.816 0.243 RESID 364 (S): H 7.479 7.479 7.557 -0.078 RESID 365 (V): N 123.167 123.167 122.075 1.092 RESID 365 (V): HA 3.865 3.865 4.359 -0.494 RESID 365 (V): CA 61.284 61.284 59.846 1.438 RESID 365 (V): CB 32.126 32.126 31.602 0.524 RESID 365 (V): H 8.728 8.728 8.245 0.483 RESID 366 (P): HA 4.407 4.407 4.031 0.376 RESID 366 (P): C 175.813 175.813 177.425 -1.612 RESID 366 (P): CA 63.409 63.409 63.616 -0.207 RESID 366 (P): CB 32.350 32.350 30.673 1.677 RESID 367 (S): N 116.072 116.072 112.744 3.328 RESID 367 (S): HA 4.412 4.412 4.349 0.063 RESID 367 (S): C 174.797 174.797 175.393 -0.596 RESID 367 (S): CA 58.597 58.597 60.507 -1.910 RESID 367 (S): CB 64.443 64.443 62.514 1.929 RESID 367 (S): H 8.670 8.670 8.030 0.640 RESID 368 (E): N 122.594 122.594 121.021 1.573 RESID 368 (E): HA 4.175 4.175 4.092 0.083 RESID 368 (E): C 176.420 176.420 176.549 -0.129 RESID 368 (E): CA 57.835 57.835 58.329 -0.494 RESID 368 (E): CB 30.845 30.845 30.056 0.789 RESID 368 (E): H 8.745 8.745 7.505 1.240 RESID 369 (D): N 120.677 120.677 117.903 2.774 RESID 369 (D): HA 4.330 4.330 4.965 -0.635 RESID 369 (D): C 174.213 174.213 175.216 -1.003 RESID 369 (D): CA 57.221 57.221 52.513 4.708 RESID 369 (D): CB 41.352 41.352 43.368 -2.016 RESID 369 (D): H 8.630 8.630 7.706 0.924 RESID 370 (E): N 115.529 115.529 121.065 -5.536 RESID 370 (E): HA 4.846 4.846 4.073 0.773 RESID 370 (E): C 175.061 175.061 175.173 -0.112 RESID 370 (E): CA 54.365 54.365 57.002 -2.637 RESID 370 (E): CB 32.333 32.333 28.232 4.101 RESID 370 (E): H 7.837 7.837 8.753 -0.916 RESID 371 (W): N 123.853 123.853 124.112 -0.259 RESID 371 (W): HA 4.312 4.312 4.603 -0.291 RESID 371 (W): C 171.613 171.613 173.391 -1.778 RESID 371 (W): CA 59.719 59.719 55.802 3.917 RESID 371 (W): CB 31.138 31.138 30.053 1.085 RESID 371 (W): H 9.168 9.168 8.265 0.903 RESID 372 (Y): N 122.789 122.789 121.385 1.404 RESID 372 (Y): HA 5.233 5.233 4.279 0.954 RESID 372 (Y): C 173.878 173.878 174.992 -1.114 RESID 372 (Y): CA 54.847 54.847 55.956 -1.109 RESID 372 (Y): CB 41.441 41.441 41.257 0.184 RESID 372 (Y): H 6.917 6.917 7.785 -0.868 RESID 373 (C): N 127.559 127.559 120.011 7.548 RESID 373 (C): HA 3.494 3.494 4.117 -0.623 RESID 373 (C): CA 57.469 57.469 56.833 0.636 RESID 373 (C): H 9.330 9.330 8.748 0.582 RESID 374 (P): C 178.009 178.009 178.361 -0.352 RESID 374 (P): CA 65.394 65.394 65.468 -0.074 RESID 374 (P): CB 32.145 32.145 31.951 0.194 RESID 375 (E): N 116.741 116.741 118.114 -1.373 RESID 375 (E): HA 4.227 4.227 4.157 0.070 RESID 375 (E): C 177.139 177.139 178.866 -1.727 RESID 375 (E): CA 58.436 58.436 58.857 -0.421 RESID 375 (E): CB 30.814 30.814 28.860 1.954 RESID 375 (E): H 8.142 8.142 8.977 -0.835 RESID 376 (C): N 122.428 122.428 117.019 5.409 RESID 376 (C): HA 4.038 4.038 4.320 -0.282 RESID 376 (C): C 176.671 176.671 176.825 -0.154 RESID 376 (C): CA 62.516 62.516 59.840 2.676 RESID 376 (C): CB 31.207 31.207 25.887 5.320 RESID 376 (C): H 8.084 8.084 7.824 0.260 RESID 377 (R): N 117.649 117.649 119.216 -1.567 RESID 377 (R): HA 3.930 3.930 4.135 -0.205 RESID 377 (R): C 175.223 175.223 175.824 -0.601 RESID 377 (R): CA 56.343 56.343 57.456 -1.113 RESID 377 (R): CB 30.723 30.723 30.306 0.417 RESID 377 (R): H 7.867 7.867 7.715 0.152 RESID 378 (N): N 119.704 119.704 115.020 4.684 RESID 378 (N): HA 4.695 4.695 4.388 0.307 RESID 378 (N): C 173.930 173.930 174.721 -0.791 RESID 378 (N): CA 53.133 53.133 53.672 -0.539 RESID 378 (N): CB 39.437 39.437 37.100 2.337 RESID 378 (N): H 8.216 8.216 7.905 0.311 N HA C CA CB H RESID 313 (P): ----- -0.152 0.522 -0.786 -0.373 ----- RESID 314 (S): 5.614 -0.092 0.415 2.856 -1.299 2.653 RESID 315 (C): -2.726 0.238 1.081 -0.385 7.112 0.204 RESID 316 (K): 0.296 0.043 -1.219 -0.417 -0.174 0.850 RESID 317 (H): 4.263 -0.073 0.935 1.480 1.167 0.823 RESID 318 (C): -1.734 0.120 2.055 0.139 3.335 0.371 RESID 319 (K): -5.762 -0.225 -1.897 0.242 -3.559 -0.784 RESID 320 (D): -0.026 -0.276 0.395 0.100 -1.253 1.061 RESID 321 (D): -1.090 -0.078 -0.571 -0.714 -0.930 -0.940 RESID 322 (V): -2.574 0.135 0.067 -0.975 -1.135 -0.350 RESID 323 (N): 1.651 0.073 -0.540 -0.401 0.487 0.125 RESID 324 (R): 0.733 0.145 1.709 -0.638 0.821 0.544 RESID 325 (L): -0.674 -0.225 1.095 0.670 -2.153 0.077 RESID 326 (C): 1.393 -0.422 -1.105 3.909 1.177 0.721 RESID 327 (R): 5.681 0.419 -2.323 -2.659 -0.923 0.323 RESID 328 (V): 5.314 0.317 -0.288 0.500 0.363 1.373 RESID 329 (C): 2.284 0.514 -0.544 -0.674 5.245 0.508 RESID 330 (A): 8.059 -0.160 -1.120 -0.961 -0.795 -0.765 RESID 331 (C): 0.100 -1.118 1.907 1.036 1.012 -1.003 RESID 332 (H): 4.743 0.557 -1.354 -3.988 -1.094 0.855 RESID 333 (L): 3.077 0.133 0.817 0.599 -0.507 1.182 RESID 334 (C): -0.516 0.435 0.474 0.252 6.262 0.191 RESID 335 (G): 2.344 ----- -1.377 0.017 ----- -0.045 RESID 336 (G): 5.337 ----- 0.443 1.039 ----- 2.459 RESID 337 (R): -3.397 0.028 1.578 -0.098 2.041 0.168 RESID 338 (Q): 1.120 0.300 0.343 -2.119 -1.154 1.767 RESID 339 (D): 0.865 -0.051 ----- ----- 0.338 1.705 RESID 340 (P): ----- -0.266 -0.385 1.490 -2.077 ----- RESID 341 (D): -2.693 0.191 -0.451 -1.849 -0.643 0.474 RESID 342 (K): 1.776 -0.132 -0.265 -0.490 1.052 0.236 RESID 343 (Q): -1.982 0.117 0.958 -1.645 0.384 -0.087 RESID 344 (L): 2.100 -0.705 ----- -0.371 -0.222 0.078 RESID 345 (M): 0.105 0.297 -0.858 0.081 -2.331 -0.096 RESID 346 (C): 0.964 0.051 2.934 1.036 4.307 0.833 RESID 347 (D): 1.364 0.161 -1.993 0.826 -0.184 0.324 RESID 348 (E): 7.353 0.642 0.385 0.973 0.338 1.320 RESID 349 (C): 0.010 0.124 ----- ----- 1.874 1.088 RESID 350 (D): ----- -0.166 ----- -0.010 1.300 ----- RESID 351 (M): 0.039 -0.266 -1.038 0.109 -1.386 0.498 RESID 352 (A): 0.277 0.416 1.039 -0.210 0.442 0.418 RESID 353 (F): -1.157 0.331 0.460 -0.940 1.982 0.904 RESID 354 (H): -0.922 0.083 3.574 2.343 1.266 0.235 RESID 355 (I): -6.217 0.204 -0.011 1.986 -1.535 0.244 RESID 356 (Y): -8.517 0.570 0.357 -7.037 -1.831 -1.865 RESID 357 (C): 4.040 0.447 -1.479 1.373 4.477 -0.459 RESID 358 (L): -0.072 -0.170 0.889 -1.249 1.164 -1.698 RESID 359 (D): 0.533 0.425 ----- -4.279 3.524 0.455 RESID 361 (P): ----- 0.256 1.497 -0.862 0.726 ----- RESID 362 (L): 1.505 0.492 0.897 -1.498 1.496 0.378 RESID 363 (S): -0.947 -0.178 0.211 1.484 -0.166 0.533 RESID 364 (S): -3.790 -0.204 -0.025 -0.647 0.243 -0.078 RESID 365 (V): 1.092 -0.494 ----- 1.438 0.524 0.483 RESID 366 (P): ----- 0.376 -1.612 -0.207 1.677 ----- RESID 367 (S): 3.328 0.063 -0.596 -1.910 1.929 0.640 RESID 368 (E): 1.573 0.083 -0.129 -0.494 0.789 1.240 RESID 369 (D): 2.774 -0.635 -1.003 4.708 -2.016 0.924 RESID 370 (E): -5.536 0.773 -0.112 -2.637 4.101 -0.916 RESID 371 (W): -0.259 -0.291 -1.778 3.917 1.085 0.903 RESID 372 (Y): 1.404 0.954 -1.114 -1.109 0.184 -0.868 RESID 373 (C): 7.548 -0.623 ----- 0.636 ----- 0.582 RESID 374 (P): ----- ----- -0.352 -0.074 0.194 ----- RESID 375 (E): -1.373 0.070 -1.727 -0.421 1.954 -0.835 RESID 376 (C): 5.409 -0.282 -0.154 2.676 5.320 0.260 RESID 377 (R): -1.567 -0.205 -0.601 -1.113 0.417 0.152 RESID 378 (N): 4.684 0.307 -0.791 -0.539 2.337 0.311 DATA CS_STAT_INFO N RMS: 3.452 ppm Count: 60 Average Difference: -0.743 +/- 3.400 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 68 Average Difference: -0.048 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.208 ppm Count: 58 Average Difference: 0.031 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 1.885 ppm Count: 64 Average Difference: 0.143 +/- 1.895 ppm DATA CS_STAT_INFO CB RMS: 2.263 ppm Count: 62 Average Difference: -0.753 +/- 2.151 ppm DATA CS_STAT_INFO HN RMS: 0.913 ppm Count: 60 Average Difference: -0.333 +/- 0.857 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 111.601 -1.316 RESID 312 (G): CA 44.523 44.523 46.806 -2.283 RESID 312 (G): H 7.817 7.817 8.305 -0.488 RESID 313 (P): HA 4.415 4.415 4.428 -0.013 RESID 313 (P): C 176.854 176.854 176.599 0.255 RESID 313 (P): CA 62.562 62.562 62.908 -0.346 RESID 313 (P): CB 31.580 31.580 31.782 -0.202 RESID 314 (S): N 120.611 120.611 114.943 5.668 RESID 314 (S): HA 4.298 4.298 4.318 -0.020 RESID 314 (S): C 174.802 174.802 174.642 0.160 RESID 314 (S): CA 60.521 60.521 58.167 2.354 RESID 314 (S): CB 63.330 63.330 63.666 -0.336 RESID 314 (S): H 10.420 10.420 7.934 2.486 RESID 315 (C): N 125.169 125.169 125.862 -0.693 RESID 315 (C): HA 4.701 4.701 4.600 0.101 RESID 315 (C): C 176.863 176.863 174.936 1.927 RESID 315 (C): CA 58.063 58.063 57.100 0.963 RESID 315 (C): CB 32.418 32.418 28.919 3.499 RESID 315 (C): H 9.167 9.167 8.444 0.723 RESID 316 (K): N 127.185 127.185 126.175 1.010 RESID 316 (K): HA 3.986 3.986 4.032 -0.046 RESID 316 (K): C 176.325 176.325 177.912 -1.587 RESID 316 (K): CA 57.907 57.907 58.853 -0.946 RESID 316 (K): CB 31.933 31.933 32.351 -0.418 RESID 316 (K): H 8.968 8.968 8.671 0.297 RESID 317 (H): N 121.605 121.605 118.974 2.631 RESID 317 (H): HA 4.360 4.360 4.406 -0.046 RESID 317 (H): C 176.401 176.401 174.913 1.488 RESID 317 (H): CA 59.410 59.410 57.897 1.513 RESID 317 (H): CB 31.017 31.017 30.448 0.569 RESID 317 (H): H 8.874 8.874 8.584 0.290 RESID 318 (C): N 115.147 115.147 113.907 1.240 RESID 318 (C): HA 4.843 4.843 4.981 -0.138 RESID 318 (C): C 176.920 176.920 175.094 1.826 RESID 318 (C): CA 57.926 57.926 56.449 1.477 RESID 318 (C): CB 31.925 31.925 28.579 3.346 RESID 318 (C): H 8.086 8.086 7.593 0.493 RESID 319 (K): N 119.689 119.689 123.652 -3.963 RESID 319 (K): HA 3.883 3.883 4.217 -0.334 RESID 319 (K): C 174.683 174.683 175.865 -1.182 RESID 319 (K): CA 57.642 57.642 58.959 -1.317 RESID 319 (K): CB 28.435 28.435 32.679 -4.245 RESID 319 (K): H 7.912 7.912 8.653 -0.741 RESID 320 (D): N 117.512 117.512 115.602 1.910 RESID 320 (D): HA 4.201 4.201 4.774 -0.573 RESID 320 (D): C 174.868 174.868 174.507 0.361 RESID 320 (D): CA 54.471 54.471 53.604 0.867 RESID 320 (D): CB 38.265 38.265 40.726 -2.461 RESID 320 (D): H 8.883 8.883 8.122 0.761 RESID 321 (D): N 118.725 118.725 121.314 -2.589 RESID 321 (D): HA 4.563 4.563 4.896 -0.333 RESID 321 (D): C 177.139 177.139 177.230 -0.091 RESID 321 (D): CA 53.378 53.378 53.031 0.347 RESID 321 (D): CB 40.659 40.659 42.432 -1.773 RESID 321 (D): H 7.241 7.241 8.392 -1.151 RESID 322 (V): N 122.060 122.060 120.656 1.404 RESID 322 (V): HA 3.882 3.882 3.820 0.062 RESID 322 (V): C 176.673 176.673 176.722 -0.049 RESID 322 (V): CA 63.887 63.887 64.195 -0.308 RESID 322 (V): CB 31.268 31.268 32.215 -0.947 RESID 322 (V): H 8.059 8.059 8.326 -0.267 RESID 323 (N): N 117.724 117.724 115.151 2.573 RESID 323 (N): HA 4.708 4.708 4.848 -0.140 RESID 323 (N): C 174.691 174.691 174.365 0.326 RESID 323 (N): CA 53.828 53.828 53.312 0.516 RESID 323 (N): CB 39.210 39.210 39.066 0.144 RESID 323 (N): H 8.507 8.507 8.151 0.356 RESID 324 (R): N 119.992 119.992 119.746 0.246 RESID 324 (R): HA 4.628 4.628 4.487 0.141 RESID 324 (R): C 175.853 175.853 175.217 0.636 RESID 324 (R): CA 54.539 54.539 54.980 -0.441 RESID 324 (R): CB 32.345 32.345 29.195 3.150 RESID 324 (R): H 7.961 7.961 8.289 -0.328 RESID 325 (L): N 123.936 123.936 121.733 2.203 RESID 325 (L): HA 4.429 4.429 4.183 0.246 RESID 325 (L): C 177.619 177.619 176.641 0.978 RESID 325 (L): CA 54.733 54.733 55.110 -0.377 RESID 325 (L): CB 42.503 42.503 43.438 -0.936 RESID 325 (L): H 8.450 8.450 7.537 0.913 RESID 326 (C): N 123.654 123.654 122.717 0.937 RESID 326 (C): HA 4.452 4.452 4.702 -0.250 RESID 326 (C): C 174.465 174.465 176.288 -1.823 RESID 326 (C): CA 60.451 60.451 56.843 3.608 RESID 326 (C): CB 32.704 32.704 29.134 3.570 RESID 326 (C): H 9.287 9.287 8.341 0.945 RESID 327 (R): N 126.783 126.783 122.724 4.059 RESID 327 (R): HA 4.590 4.590 4.093 0.497 RESID 327 (R): C 175.080 175.080 178.031 -2.951 RESID 327 (R): CA 56.306 56.306 58.548 -2.242 RESID 327 (R): CB 29.088 29.088 29.412 -0.324 RESID 327 (R): H 8.884 8.884 8.746 0.138 RESID 328 (V): N 122.803 122.803 112.983 9.820 RESID 328 (V): HA 4.120 4.120 3.937 0.183 RESID 328 (V): C 176.606 176.606 175.965 0.641 RESID 328 (V): CA 65.689 65.689 64.533 1.156 RESID 328 (V): CB 32.255 32.255 31.706 0.549 RESID 328 (V): H 9.057 9.057 7.700 1.357 RESID 329 (C): N 117.585 117.585 112.079 5.506 RESID 329 (C): HA 4.963 4.963 4.815 0.148 RESID 329 (C): C 174.506 174.506 175.217 -0.711 RESID 329 (C): CA 58.198 58.198 57.099 1.099 RESID 329 (C): CB 31.534 31.534 28.315 3.219 RESID 329 (C): H 8.360 8.360 7.846 0.514 RESID 330 (A): N 130.535 130.535 123.610 6.925 RESID 330 (A): HA 4.570 4.570 4.554 0.016 RESID 330 (A): C 174.982 174.982 176.450 -1.468 RESID 330 (A): CA 50.436 50.436 51.437 -1.001 RESID 330 (A): CB 19.294 19.294 20.173 -0.879 RESID 330 (A): H 7.056 7.056 8.022 -0.966 RESID 331 (C): N 118.433 118.433 119.018 -0.585 RESID 331 (C): HA 3.599 3.599 4.737 -1.138 RESID 331 (C): C 177.945 177.945 175.884 2.061 RESID 331 (C): CA 60.060 60.060 58.220 1.840 RESID 331 (C): CB 30.473 30.473 29.632 0.841 RESID 331 (C): H 7.091 7.091 8.277 -1.186 RESID 332 (H): N 127.771 127.771 119.623 8.148 RESID 332 (H): HA 4.765 4.765 4.188 0.577 RESID 332 (H): C 174.374 174.374 175.669 -1.295 RESID 332 (H): CA 56.249 56.249 59.807 -3.558 RESID 332 (H): CB 29.003 29.003 29.961 -0.958 RESID 332 (H): H 9.757 9.757 8.949 0.808 RESID 333 (L): N 117.836 117.836 114.361 3.475 RESID 333 (L): HA 4.585 4.585 4.380 0.205 RESID 333 (L): C 177.642 177.642 177.727 -0.085 RESID 333 (L): CA 55.702 55.702 56.111 -0.409 RESID 333 (L): CB 42.993 42.993 42.929 0.064 RESID 333 (L): H 8.802 8.802 7.799 1.003 RESID 334 (C): N 118.297 118.297 116.629 1.668 RESID 334 (C): HA 5.077 5.077 4.233 0.844 RESID 334 (C): C 176.751 176.751 176.294 0.457 RESID 334 (C): CA 58.842 58.842 60.758 -1.917 RESID 334 (C): CB 32.434 32.434 27.296 5.138 RESID 334 (C): H 8.331 8.331 8.458 -0.127 RESID 335 (G): N 115.884 115.884 107.211 8.673 RESID 335 (G): C 172.074 172.074 174.755 -2.681 RESID 335 (G): CA 45.752 45.752 44.980 0.772 RESID 335 (G): H 8.620 8.620 8.282 0.338 RESID 336 (G): N 111.245 111.245 107.778 3.467 RESID 336 (G): C 174.098 174.098 176.020 -1.922 RESID 336 (G): CA 45.070 45.070 45.608 -0.538 RESID 336 (G): H 9.584 9.584 8.165 1.419 RESID 337 (R): N 118.756 118.756 120.201 -1.445 RESID 337 (R): HA 4.413 4.413 3.946 0.467 RESID 337 (R): C 177.621 177.621 177.853 -0.232 RESID 337 (R): CA 55.378 55.378 58.782 -3.405 RESID 337 (R): CB 31.238 31.238 29.843 1.395 RESID 337 (R): H 8.831 8.831 7.924 0.907 RESID 338 (Q): N 120.886 120.886 117.346 3.540 RESID 338 (Q): HA 4.363 4.363 4.146 0.217 RESID 338 (Q): C 176.249 176.249 176.425 -0.176 RESID 338 (Q): CA 55.665 55.665 57.863 -2.198 RESID 338 (Q): CB 27.891 27.891 29.132 -1.241 RESID 338 (Q): H 9.579 9.579 8.120 1.459 RESID 339 (D): N 117.642 117.642 115.633 2.009 RESID 339 (D): HA 4.636 4.636 4.854 -0.218 RESID 339 (D): CB 41.238 41.238 41.180 0.058 RESID 339 (D): H 9.693 9.693 7.570 2.123 RESID 340 (P): HA 4.140 4.140 4.250 -0.110 RESID 340 (P): C 177.556 177.556 177.166 0.390 RESID 340 (P): CA 65.903 65.903 64.024 1.879 RESID 340 (P): CB 30.065 30.065 32.105 -2.040 RESID 341 (D): N 114.662 114.662 117.865 -3.203 RESID 341 (D): HA 4.614 4.614 4.448 0.166 RESID 341 (D): C 176.392 176.392 176.603 -0.211 RESID 341 (D): CA 54.520 54.520 56.092 -1.572 RESID 341 (D): CB 39.193 39.193 40.423 -1.230 RESID 341 (D): H 9.202 9.202 8.717 0.485 RESID 342 (K): N 117.738 117.738 119.535 -1.797 RESID 342 (K): HA 4.382 4.382 4.503 -0.121 RESID 342 (K): C 174.980 174.980 174.596 0.384 RESID 342 (K): CA 54.594 54.594 55.392 -0.797 RESID 342 (K): CB 33.805 33.805 32.295 1.510 RESID 342 (K): H 8.116 8.116 7.508 0.608 RESID 343 (Q): N 119.246 119.246 121.554 -2.308 RESID 343 (Q): HA 4.493 4.493 4.470 0.023 RESID 343 (Q): C 176.159 176.159 174.971 1.188 RESID 343 (Q): CA 53.540 53.540 55.215 -1.675 RESID 343 (Q): CB 29.296 29.296 30.044 -0.748 RESID 343 (Q): H 7.132 7.132 8.157 -1.025 RESID 344 (L): N 125.242 125.242 128.669 -3.427 RESID 344 (L): HA 4.296 4.296 4.849 -0.553 RESID 344 (L): CA 53.487 53.487 54.662 -1.175 RESID 344 (L): CB 44.468 44.468 44.023 0.445 RESID 344 (L): H 8.226 8.226 8.889 -0.663 RESID 345 (M): N 118.991 118.991 122.614 -3.623 RESID 345 (M): HA 5.427 5.427 5.125 0.302 RESID 345 (M): C 175.081 175.081 175.226 -0.145 RESID 345 (M): CA 53.093 53.093 53.928 -0.835 RESID 345 (M): CB 32.895 32.895 36.764 -3.869 RESID 345 (M): H 8.116 8.116 8.382 -0.266 RESID 346 (C): N 124.820 124.820 123.519 1.301 RESID 346 (C): HA 4.757 4.757 4.775 -0.018 RESID 346 (C): C 177.970 177.970 175.319 2.651 RESID 346 (C): CA 59.850 59.850 59.000 0.850 RESID 346 (C): CB 32.364 32.364 28.532 3.832 RESID 346 (C): H 9.099 9.099 8.393 0.706 RESID 347 (D): N 129.475 129.475 126.078 3.397 RESID 347 (D): HA 4.620 4.620 4.491 0.129 RESID 347 (D): C 174.931 174.931 177.561 -2.630 RESID 347 (D): CA 57.814 57.814 56.919 0.895 RESID 347 (D): CB 40.994 40.994 41.196 -0.202 RESID 347 (D): H 9.178 9.178 8.828 0.350 RESID 348 (E): N 124.114 124.114 117.799 6.315 RESID 348 (E): HA 4.869 4.869 4.235 0.634 RESID 348 (E): C 176.511 176.511 175.920 0.591 RESID 348 (E): CA 58.534 58.534 57.251 1.283 RESID 348 (E): CB 30.489 30.489 30.486 0.003 RESID 348 (E): H 9.609 9.609 8.494 1.115 RESID 349 (C): N 118.871 118.871 118.867 0.004 RESID 349 (C): HA 4.804 4.804 4.700 0.104 RESID 349 (C): CB 32.123 32.123 30.365 1.758 RESID 349 (C): H 8.537 8.537 7.460 1.077 RESID 350 (D): HA 4.463 4.463 4.627 -0.164 RESID 350 (D): CA 55.030 55.030 55.174 -0.144 RESID 350 (D): CB 41.492 41.492 40.513 0.979 RESID 351 (M): N 117.052 117.052 117.413 -0.361 RESID 351 (M): HA 4.521 4.521 4.658 -0.137 RESID 351 (M): C 173.531 173.531 174.630 -1.099 RESID 351 (M): CA 54.766 54.766 55.752 -0.986 RESID 351 (M): CB 34.622 34.622 35.210 -0.588 RESID 351 (M): H 8.096 8.096 7.455 0.641 RESID 352 (A): N 123.002 123.002 122.412 0.590 RESID 352 (A): HA 5.428 5.428 5.268 0.160 RESID 352 (A): C 177.418 177.418 175.989 1.429 RESID 352 (A): CA 50.034 50.034 49.810 0.224 RESID 352 (A): CB 21.772 21.772 21.982 -0.210 RESID 352 (A): H 8.544 8.544 8.367 0.177 RESID 353 (F): N 116.022 116.022 116.865 -0.843 RESID 353 (F): HA 5.152 5.152 4.769 0.383 RESID 353 (F): C 176.914 176.914 176.333 0.581 RESID 353 (F): CA 56.418 56.418 57.239 -0.821 RESID 353 (F): CB 43.159 43.159 41.795 1.364 RESID 353 (F): H 9.096 9.096 8.250 0.846 RESID 354 (H): N 124.101 124.101 124.575 -0.474 RESID 354 (H): HA 4.640 4.640 4.579 0.061 RESID 354 (H): C 180.369 180.369 176.692 3.677 RESID 354 (H): CA 58.792 58.792 56.574 2.218 RESID 354 (H): CB 31.074 31.074 30.178 0.896 RESID 354 (H): H 9.411 9.411 9.107 0.304 RESID 355 (I): N 115.009 115.009 121.494 -6.485 RESID 355 (I): HA 3.940 3.940 3.718 0.222 RESID 355 (I): C 175.470 175.470 176.115 -0.645 RESID 355 (I): CA 65.585 65.585 64.431 1.154 RESID 355 (I): CB 36.300 36.300 37.346 -1.046 RESID 355 (I): H 8.608 8.608 8.084 0.524 RESID 356 (Y): N 110.679 110.679 118.422 -7.743 RESID 356 (Y): HA 4.803 4.803 4.206 0.597 RESID 356 (Y): C 177.068 177.068 176.177 0.891 RESID 356 (Y): CA 54.982 54.982 61.435 -6.453 RESID 356 (Y): CB 36.755 36.755 38.621 -1.866 RESID 356 (Y): H 6.124 6.124 7.956 -1.832 RESID 357 (C): N 121.562 121.562 116.061 5.501 RESID 357 (C): HA 4.521 4.521 4.165 0.356 RESID 357 (C): C 174.859 174.859 176.253 -1.394 RESID 357 (C): CA 62.320 62.320 59.598 2.722 RESID 357 (C): CB 30.913 30.913 26.780 4.133 RESID 357 (C): H 7.611 7.611 8.013 -0.402 RESID 358 (L): N 119.045 119.045 118.627 0.418 RESID 358 (L): HA 4.021 4.021 4.234 -0.213 RESID 358 (L): C 178.009 178.009 176.993 1.016 RESID 358 (L): CA 55.269 55.269 56.694 -1.425 RESID 358 (L): CB 43.900 43.900 42.658 1.242 RESID 358 (L): H 6.411 6.411 8.487 -2.076 RESID 359 (D): N 117.081 117.081 117.554 -0.473 RESID 359 (D): HA 4.883 4.883 4.465 0.418 RESID 359 (D): CA 50.148 50.148 54.223 -4.075 RESID 359 (D): CB 43.474 43.474 40.061 3.413 RESID 359 (D): H 8.156 8.156 7.772 0.384 RESID 361 (P): HA 4.468 4.468 4.219 0.249 RESID 361 (P): C 177.756 177.756 176.220 1.536 RESID 361 (P): CA 63.126 63.126 63.975 -0.849 RESID 361 (P): CB 32.529 32.529 31.842 0.687 RESID 362 (L): N 120.920 120.920 118.617 2.303 RESID 362 (L): HA 4.758 4.758 4.314 0.444 RESID 362 (L): C 177.381 177.381 176.207 1.174 RESID 362 (L): CA 53.240 53.240 54.613 -1.373 RESID 362 (L): CB 43.893 43.893 42.236 1.657 RESID 362 (L): H 7.819 7.819 7.489 0.330 RESID 363 (S): N 115.231 115.231 116.983 -1.752 RESID 363 (S): HA 4.367 4.367 4.558 -0.191 RESID 363 (S): C 174.081 174.081 174.093 -0.012 RESID 363 (S): CA 59.311 59.311 57.821 1.490 RESID 363 (S): CB 63.714 63.714 63.761 -0.047 RESID 363 (S): H 8.914 8.914 8.364 0.550 RESID 364 (S): N 112.875 112.875 117.875 -5.000 RESID 364 (S): HA 4.455 4.455 4.686 -0.231 RESID 364 (S): C 173.006 173.006 173.085 -0.079 RESID 364 (S): CA 56.612 56.612 57.311 -0.699 RESID 364 (S): CB 65.059 65.059 64.774 0.285 RESID 364 (S): H 7.479 7.479 7.756 -0.277 RESID 365 (V): N 123.167 123.167 120.730 2.437 RESID 365 (V): HA 3.865 3.865 4.303 -0.438 RESID 365 (V): CA 61.284 61.284 58.267 3.018 RESID 365 (V): CB 32.126 32.126 31.928 0.198 RESID 365 (V): H 8.728 8.728 8.178 0.550 RESID 366 (P): HA 4.407 4.407 4.229 0.178 RESID 366 (P): C 175.813 175.813 177.391 -1.578 RESID 366 (P): CA 63.409 63.409 63.671 -0.262 RESID 366 (P): CB 32.350 32.350 30.560 1.790 RESID 367 (S): N 116.072 116.072 113.285 2.787 RESID 367 (S): HA 4.412 4.412 4.276 0.136 RESID 367 (S): C 174.797 174.797 175.489 -0.692 RESID 367 (S): CA 58.597 58.597 60.736 -2.139 RESID 367 (S): CB 64.443 64.443 61.984 2.459 RESID 367 (S): H 8.670 8.670 8.127 0.543 RESID 368 (E): N 122.594 122.594 120.444 2.150 RESID 368 (E): HA 4.175 4.175 4.148 0.027 RESID 368 (E): C 176.420 176.420 176.776 -0.356 RESID 368 (E): CA 57.835 57.835 57.896 -0.061 RESID 368 (E): CB 30.845 30.845 29.859 0.986 RESID 368 (E): H 8.745 8.745 7.701 1.044 RESID 369 (D): N 120.677 120.677 117.748 2.929 RESID 369 (D): HA 4.330 4.330 4.788 -0.458 RESID 369 (D): C 174.213 174.213 175.300 -1.087 RESID 369 (D): CA 57.221 57.221 52.154 5.067 RESID 369 (D): CB 41.352 41.352 42.469 -1.117 RESID 369 (D): H 8.630 8.630 7.883 0.747 RESID 370 (E): N 115.529 115.529 119.944 -4.415 RESID 370 (E): HA 4.846 4.846 4.260 0.586 RESID 370 (E): C 175.061 175.061 175.342 -0.281 RESID 370 (E): CA 54.365 54.365 56.800 -2.435 RESID 370 (E): CB 32.333 32.333 28.432 3.901 RESID 370 (E): H 7.837 7.837 8.537 -0.700 RESID 371 (W): N 123.853 123.853 126.406 -2.553 RESID 371 (W): HA 4.312 4.312 4.390 -0.078 RESID 371 (W): C 171.613 171.613 173.243 -1.630 RESID 371 (W): CA 59.719 59.719 55.630 4.089 RESID 371 (W): CB 31.138 31.138 30.363 0.775 RESID 371 (W): H 9.168 9.168 7.952 1.216 RESID 372 (Y): N 122.789 122.789 121.106 1.683 RESID 372 (Y): HA 5.233 5.233 4.417 0.816 RESID 372 (Y): C 173.878 173.878 175.513 -1.635 RESID 372 (Y): CA 54.847 54.847 54.615 0.232 RESID 372 (Y): CB 41.441 41.441 40.074 1.367 RESID 372 (Y): H 6.917 6.917 7.456 -0.539 RESID 373 (C): N 127.559 127.559 119.615 7.944 RESID 373 (C): HA 3.494 3.494 3.923 -0.429 RESID 373 (C): CA 57.469 57.469 58.255 -0.786 RESID 373 (C): H 9.330 9.330 8.498 0.832 RESID 374 (P): C 178.009 178.009 178.353 -0.344 RESID 374 (P): CA 65.394 65.394 65.647 -0.253 RESID 374 (P): CB 32.145 32.145 31.841 0.304 RESID 375 (E): N 116.741 116.741 118.198 -1.457 RESID 375 (E): HA 4.227 4.227 4.009 0.218 RESID 375 (E): C 177.139 177.139 178.583 -1.444 RESID 375 (E): CA 58.436 58.436 59.070 -0.634 RESID 375 (E): CB 30.814 30.814 28.572 2.242 RESID 375 (E): H 8.142 8.142 8.821 -0.679 RESID 376 (C): N 122.428 122.428 116.724 5.704 RESID 376 (C): HA 4.038 4.038 4.302 -0.264 RESID 376 (C): C 176.671 176.671 176.659 0.012 RESID 376 (C): CA 62.516 62.516 59.562 2.954 RESID 376 (C): CB 31.207 31.207 25.437 5.770 RESID 376 (C): H 8.084 8.084 8.284 -0.200 RESID 377 (R): N 117.649 117.649 119.578 -1.929 RESID 377 (R): HA 3.930 3.930 4.204 -0.274 RESID 377 (R): C 175.223 175.223 176.126 -0.903 RESID 377 (R): CA 56.343 56.343 57.322 -0.979 RESID 377 (R): CB 30.723 30.723 30.402 0.321 RESID 377 (R): H 7.867 7.867 7.848 0.019 RESID 378 (N): N 119.704 119.704 115.781 3.923 RESID 378 (N): HA 4.695 4.695 4.403 0.292 RESID 378 (N): C 173.930 173.930 174.409 -0.479 RESID 378 (N): CA 53.133 53.133 54.064 -0.931 RESID 378 (N): CB 39.437 39.437 36.416 3.021 RESID 378 (N): H 8.216 8.216 7.837 0.379 N HA C CA CB H RESID 313 (P): ----- -0.013 0.255 -0.346 -0.202 ----- RESID 314 (S): 5.668 -0.020 0.160 2.354 -0.336 2.486 RESID 315 (C): -0.693 0.101 1.927 0.963 3.499 0.723 RESID 316 (K): 1.010 -0.046 -1.587 -0.946 -0.418 0.297 RESID 317 (H): 2.631 -0.046 1.488 1.513 0.569 0.290 RESID 318 (C): 1.240 -0.138 1.826 1.477 3.346 0.493 RESID 319 (K): -3.963 -0.334 -1.182 -1.317 -4.245 -0.741 RESID 320 (D): 1.910 -0.573 0.361 0.867 -2.461 0.761 RESID 321 (D): -2.589 -0.333 -0.091 0.347 -1.773 -1.151 RESID 322 (V): 1.404 0.062 -0.049 -0.308 -0.947 -0.267 RESID 323 (N): 2.573 -0.140 0.326 0.516 0.144 0.356 RESID 324 (R): 0.246 0.141 0.636 -0.441 3.150 -0.328 RESID 325 (L): 2.203 0.246 0.978 -0.377 -0.936 0.913 RESID 326 (C): 0.937 -0.250 -1.823 3.608 3.570 0.945 RESID 327 (R): 4.059 0.497 -2.951 -2.242 -0.324 0.138 RESID 328 (V): 9.820 0.183 0.641 1.156 0.549 1.357 RESID 329 (C): 5.506 0.148 -0.711 1.099 3.219 0.514 RESID 330 (A): 6.925 0.016 -1.468 -1.001 -0.879 -0.966 RESID 331 (C): -0.585 -1.138 2.061 1.840 0.841 -1.186 RESID 332 (H): 8.148 0.577 -1.295 -3.558 -0.958 0.808 RESID 333 (L): 3.475 0.205 -0.085 -0.409 0.064 1.003 RESID 334 (C): 1.668 0.844 0.457 -1.917 5.138 -0.127 RESID 335 (G): 8.673 ----- -2.681 0.772 ----- 0.338 RESID 336 (G): 3.467 ----- -1.922 -0.538 ----- 1.419 RESID 337 (R): -1.445 0.467 -0.232 -3.405 1.395 0.907 RESID 338 (Q): 3.540 0.217 -0.176 -2.198 -1.241 1.459 RESID 339 (D): 2.009 -0.218 ----- ----- 0.058 2.123 RESID 340 (P): ----- -0.110 0.390 1.879 -2.040 ----- RESID 341 (D): -3.203 0.166 -0.211 -1.572 -1.230 0.485 RESID 342 (K): -1.797 -0.121 0.384 -0.797 1.510 0.608 RESID 343 (Q): -2.308 0.023 1.188 -1.675 -0.748 -1.025 RESID 344 (L): -3.427 -0.553 ----- -1.175 0.445 -0.663 RESID 345 (M): -3.623 0.302 -0.145 -0.835 -3.869 -0.266 RESID 346 (C): 1.301 -0.018 2.651 0.850 3.832 0.706 RESID 347 (D): 3.397 0.129 -2.630 0.895 -0.202 0.350 RESID 348 (E): 6.315 0.634 0.591 1.283 0.003 1.115 RESID 349 (C): 0.004 0.104 ----- ----- 1.758 1.077 RESID 350 (D): ----- -0.164 ----- -0.144 0.979 ----- RESID 351 (M): -0.361 -0.137 -1.099 -0.986 -0.588 0.641 RESID 352 (A): 0.590 0.160 1.429 0.224 -0.210 0.177 RESID 353 (F): -0.843 0.383 0.581 -0.821 1.364 0.846 RESID 354 (H): -0.474 0.061 3.677 2.218 0.896 0.304 RESID 355 (I): -6.485 0.222 -0.645 1.154 -1.046 0.524 RESID 356 (Y): -7.743 0.597 0.891 -6.453 -1.866 -1.832 RESID 357 (C): 5.501 0.356 -1.394 2.722 4.133 -0.402 RESID 358 (L): 0.418 -0.213 1.016 -1.425 1.242 -2.076 RESID 359 (D): -0.473 0.418 ----- -4.075 3.413 0.384 RESID 361 (P): ----- 0.249 1.536 -0.849 0.687 ----- RESID 362 (L): 2.303 0.444 1.174 -1.373 1.657 0.330 RESID 363 (S): -1.752 -0.191 -0.012 1.490 -0.047 0.550 RESID 364 (S): -5.000 -0.231 -0.079 -0.699 0.285 -0.277 RESID 365 (V): 2.437 -0.438 ----- 3.018 0.198 0.550 RESID 366 (P): ----- 0.178 -1.578 -0.262 1.790 ----- RESID 367 (S): 2.787 0.136 -0.692 -2.139 2.459 0.543 RESID 368 (E): 2.150 0.027 -0.356 -0.061 0.986 1.044 RESID 369 (D): 2.929 -0.458 -1.087 5.067 -1.117 0.747 RESID 370 (E): -4.415 0.586 -0.281 -2.435 3.901 -0.700 RESID 371 (W): -2.553 -0.078 -1.630 4.089 0.775 1.216 RESID 372 (Y): 1.683 0.816 -1.635 0.232 1.367 -0.539 RESID 373 (C): 7.944 -0.429 ----- -0.786 ----- 0.832 RESID 374 (P): ----- ----- -0.344 -0.253 0.304 ----- RESID 375 (E): -1.457 0.218 -1.444 -0.634 2.242 -0.679 RESID 376 (C): 5.704 -0.264 0.012 2.954 5.770 -0.200 RESID 377 (R): -1.929 -0.274 -0.903 -0.979 0.321 0.019 RESID 378 (N): 3.923 0.292 -0.479 -0.931 3.021 0.379 DATA CS_STAT_INFO N RMS: 3.873 ppm Count: 60 Average Difference: -1.134 +/- 3.734 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 68 Average Difference: -0.073 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.320 ppm Count: 58 Average Difference: 0.108 +/- 1.328 ppm DATA CS_STAT_INFO CA RMS: 1.971 ppm Count: 64 Average Difference: 0.126 +/- 1.983 ppm DATA CS_STAT_INFO CB RMS: 2.123 ppm Count: 62 Average Difference: -0.697 +/- 2.021 ppm DATA CS_STAT_INFO HN RMS: 0.900 ppm Count: 60 Average Difference: -0.281 +/- 0.862 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 110.232 0.053 RESID 312 (G): CA 44.523 44.523 44.757 -0.234 RESID 312 (G): H 7.817 7.817 8.413 -0.596 RESID 313 (P): HA 4.415 4.415 4.533 -0.118 RESID 313 (P): C 176.854 176.854 176.358 0.496 RESID 313 (P): CA 62.562 62.562 62.268 0.294 RESID 313 (P): CB 31.580 31.580 32.427 -0.847 RESID 314 (S): N 120.611 120.611 114.688 5.923 RESID 314 (S): HA 4.298 4.298 4.427 -0.129 RESID 314 (S): C 174.802 174.802 174.606 0.196 RESID 314 (S): CA 60.521 60.521 58.316 2.205 RESID 314 (S): CB 63.330 63.330 63.650 -0.320 RESID 314 (S): H 10.420 10.420 8.231 2.189 RESID 315 (C): N 125.169 125.169 123.720 1.449 RESID 315 (C): HA 4.701 4.701 4.667 0.034 RESID 315 (C): C 176.863 176.863 175.233 1.630 RESID 315 (C): CA 58.063 58.063 58.398 -0.335 RESID 315 (C): CB 32.418 32.418 30.115 2.303 RESID 315 (C): H 9.167 9.167 8.659 0.508 RESID 316 (K): N 127.185 127.185 121.899 5.286 RESID 316 (K): HA 3.986 3.986 4.325 -0.339 RESID 316 (K): C 176.325 176.325 177.728 -1.403 RESID 316 (K): CA 57.907 57.907 57.994 -0.087 RESID 316 (K): CB 31.933 31.933 32.943 -1.010 RESID 316 (K): H 8.968 8.968 8.543 0.425 RESID 317 (H): N 121.605 121.605 118.786 2.819 RESID 317 (H): HA 4.360 4.360 4.443 -0.083 RESID 317 (H): C 176.401 176.401 175.682 0.719 RESID 317 (H): CA 59.410 59.410 57.725 1.685 RESID 317 (H): CB 31.017 31.017 30.011 1.006 RESID 317 (H): H 8.874 8.874 8.372 0.502 RESID 318 (C): N 115.147 115.147 116.385 -1.238 RESID 318 (C): HA 4.843 4.843 4.441 0.402 RESID 318 (C): C 176.920 176.920 175.214 1.706 RESID 318 (C): CA 57.926 57.926 57.064 0.862 RESID 318 (C): CB 31.925 31.925 25.696 6.229 RESID 318 (C): H 8.086 8.086 8.330 -0.244 RESID 319 (K): N 119.689 119.689 123.688 -3.999 RESID 319 (K): HA 3.883 3.883 4.018 -0.135 RESID 319 (K): C 174.683 174.683 176.436 -1.753 RESID 319 (K): CA 57.642 57.642 57.417 0.225 RESID 319 (K): CB 28.435 28.435 32.343 -3.908 RESID 319 (K): H 7.912 7.912 8.272 -0.360 RESID 320 (D): N 117.512 117.512 116.567 0.945 RESID 320 (D): HA 4.201 4.201 4.375 -0.174 RESID 320 (D): C 174.868 174.868 174.951 -0.083 RESID 320 (D): CA 54.471 54.471 54.578 -0.107 RESID 320 (D): CB 38.265 38.265 40.377 -2.112 RESID 320 (D): H 8.883 8.883 8.314 0.569 RESID 321 (D): N 118.725 118.725 117.925 0.800 RESID 321 (D): HA 4.563 4.563 4.503 0.060 RESID 321 (D): C 177.139 177.139 177.984 -0.845 RESID 321 (D): CA 53.378 53.378 53.870 -0.492 RESID 321 (D): CB 40.659 40.659 41.644 -0.985 RESID 321 (D): H 7.241 7.241 8.023 -0.782 RESID 322 (V): N 122.060 122.060 123.229 -1.169 RESID 322 (V): HA 3.882 3.882 3.730 0.152 RESID 322 (V): C 176.673 176.673 176.131 0.542 RESID 322 (V): CA 63.887 63.887 65.454 -1.567 RESID 322 (V): CB 31.268 31.268 32.220 -0.952 RESID 322 (V): H 8.059 8.059 8.449 -0.390 RESID 323 (N): N 117.724 117.724 114.394 3.330 RESID 323 (N): HA 4.708 4.708 4.716 -0.008 RESID 323 (N): C 174.691 174.691 174.844 -0.153 RESID 323 (N): CA 53.828 53.828 53.365 0.463 RESID 323 (N): CB 39.210 39.210 38.275 0.935 RESID 323 (N): H 8.507 8.507 8.303 0.204 RESID 324 (R): N 119.992 119.992 118.311 1.681 RESID 324 (R): HA 4.628 4.628 4.454 0.174 RESID 324 (R): C 175.853 175.853 174.210 1.643 RESID 324 (R): CA 54.539 54.539 55.030 -0.491 RESID 324 (R): CB 32.345 32.345 32.948 -0.603 RESID 324 (R): H 7.961 7.961 7.750 0.211 RESID 325 (L): N 123.936 123.936 122.284 1.652 RESID 325 (L): HA 4.429 4.429 4.510 -0.081 RESID 325 (L): C 177.619 177.619 176.823 0.796 RESID 325 (L): CA 54.733 54.733 54.038 0.695 RESID 325 (L): CB 42.503 42.503 44.146 -1.643 RESID 325 (L): H 8.450 8.450 8.255 0.195 RESID 326 (C): N 123.654 123.654 127.144 -3.490 RESID 326 (C): HA 4.452 4.452 4.386 0.066 RESID 326 (C): C 174.465 174.465 176.001 -1.536 RESID 326 (C): CA 60.451 60.451 60.121 0.330 RESID 326 (C): CB 32.704 32.704 25.463 7.241 RESID 326 (C): H 9.287 9.287 9.123 0.164 RESID 327 (R): N 126.783 126.783 125.591 1.192 RESID 327 (R): HA 4.590 4.590 3.977 0.613 RESID 327 (R): C 175.080 175.080 177.227 -2.147 RESID 327 (R): CA 56.306 56.306 59.072 -2.766 RESID 327 (R): CB 29.088 29.088 30.046 -0.958 RESID 327 (R): H 8.884 8.884 8.298 0.586 RESID 328 (V): N 122.803 122.803 118.225 4.578 RESID 328 (V): HA 4.120 4.120 3.909 0.211 RESID 328 (V): C 176.606 176.606 176.492 0.114 RESID 328 (V): CA 65.689 65.689 65.178 0.511 RESID 328 (V): CB 32.255 32.255 31.762 0.493 RESID 328 (V): H 9.057 9.057 8.175 0.882 RESID 329 (C): N 117.585 117.585 114.316 3.269 RESID 329 (C): HA 4.963 4.963 4.738 0.225 RESID 329 (C): C 174.506 174.506 175.456 -0.950 RESID 329 (C): CA 58.198 58.198 57.641 0.557 RESID 329 (C): CB 31.534 31.534 25.600 5.934 RESID 329 (C): H 8.360 8.360 8.076 0.284 RESID 330 (A): N 130.535 130.535 122.776 7.759 RESID 330 (A): HA 4.570 4.570 4.380 0.190 RESID 330 (A): C 174.982 174.982 175.808 -0.826 RESID 330 (A): CA 50.436 50.436 52.447 -2.011 RESID 330 (A): CB 19.294 19.294 19.833 -0.539 RESID 330 (A): H 7.056 7.056 8.097 -1.041 RESID 331 (C): N 118.433 118.433 117.326 1.107 RESID 331 (C): HA 3.599 3.599 4.671 -1.072 RESID 331 (C): C 177.945 177.945 176.309 1.636 RESID 331 (C): CA 60.060 60.060 58.491 1.569 RESID 331 (C): CB 30.473 30.473 30.346 0.127 RESID 331 (C): H 7.091 7.091 8.105 -1.014 RESID 332 (H): N 127.771 127.771 121.074 6.697 RESID 332 (H): HA 4.765 4.765 4.228 0.537 RESID 332 (H): C 174.374 174.374 175.821 -1.447 RESID 332 (H): CA 56.249 56.249 59.176 -2.927 RESID 332 (H): CB 29.003 29.003 30.215 -1.212 RESID 332 (H): H 9.757 9.757 8.995 0.762 RESID 333 (L): N 117.836 117.836 109.675 8.161 RESID 333 (L): HA 4.585 4.585 4.444 0.141 RESID 333 (L): C 177.642 177.642 176.940 0.702 RESID 333 (L): CA 55.702 55.702 55.768 -0.066 RESID 333 (L): CB 42.993 42.993 41.178 1.815 RESID 333 (L): H 8.802 8.802 7.874 0.928 RESID 334 (C): N 118.297 118.297 119.729 -1.432 RESID 334 (C): HA 5.077 5.077 4.415 0.662 RESID 334 (C): C 176.751 176.751 176.154 0.597 RESID 334 (C): CA 58.842 58.842 59.952 -1.110 RESID 334 (C): CB 32.434 32.434 26.632 5.802 RESID 334 (C): H 8.331 8.331 8.283 0.048 RESID 335 (G): N 115.884 115.884 110.743 5.141 RESID 335 (G): C 172.074 172.074 175.835 -3.761 RESID 335 (G): CA 45.752 45.752 44.704 1.048 RESID 335 (G): H 8.620 8.620 8.232 0.388 RESID 336 (G): N 111.245 111.245 110.540 0.705 RESID 336 (G): C 174.098 174.098 174.730 -0.632 RESID 336 (G): CA 45.070 45.070 44.458 0.612 RESID 336 (G): H 9.584 9.584 8.897 0.687 RESID 337 (R): N 118.756 118.756 120.822 -2.066 RESID 337 (R): HA 4.413 4.413 3.843 0.570 RESID 337 (R): C 177.621 177.621 177.948 -0.327 RESID 337 (R): CA 55.378 55.378 59.075 -3.697 RESID 337 (R): CB 31.238 31.238 30.124 1.114 RESID 337 (R): H 8.831 8.831 8.412 0.419 RESID 338 (Q): N 120.886 120.886 116.730 4.156 RESID 338 (Q): HA 4.363 4.363 4.095 0.268 RESID 338 (Q): C 176.249 176.249 176.500 -0.251 RESID 338 (Q): CA 55.665 55.665 58.147 -2.482 RESID 338 (Q): CB 27.891 27.891 29.216 -1.325 RESID 338 (Q): H 9.579 9.579 8.166 1.413 RESID 339 (D): N 117.642 117.642 114.969 2.673 RESID 339 (D): HA 4.636 4.636 4.786 -0.150 RESID 339 (D): CB 41.238 41.238 41.390 -0.152 RESID 339 (D): H 9.693 9.693 7.681 2.012 RESID 340 (P): HA 4.140 4.140 4.140 -0.000 RESID 340 (P): C 177.556 177.556 177.835 -0.279 RESID 340 (P): CA 65.903 65.903 64.791 1.112 RESID 340 (P): CB 30.065 30.065 31.920 -1.855 RESID 341 (D): N 114.662 114.662 115.987 -1.325 RESID 341 (D): HA 4.614 4.614 4.342 0.272 RESID 341 (D): C 176.392 176.392 177.077 -0.685 RESID 341 (D): CA 54.520 54.520 56.210 -1.690 RESID 341 (D): CB 39.193 39.193 39.566 -0.373 RESID 341 (D): H 9.202 9.202 8.751 0.451 RESID 342 (K): N 117.738 117.738 116.447 1.291 RESID 342 (K): HA 4.382 4.382 4.183 0.199 RESID 342 (K): C 174.980 174.980 176.201 -1.221 RESID 342 (K): CA 54.594 54.594 56.475 -1.881 RESID 342 (K): CB 33.805 33.805 32.423 1.382 RESID 342 (K): H 8.116 8.116 7.343 0.773 RESID 343 (Q): N 119.246 119.246 117.646 1.600 RESID 343 (Q): HA 4.493 4.493 4.357 0.136 RESID 343 (Q): C 176.159 176.159 175.261 0.898 RESID 343 (Q): CA 53.540 53.540 55.022 -1.482 RESID 343 (Q): CB 29.296 29.296 31.090 -1.794 RESID 343 (Q): H 7.132 7.132 7.477 -0.345 RESID 344 (L): N 125.242 125.242 118.877 6.365 RESID 344 (L): HA 4.296 4.296 4.822 -0.526 RESID 344 (L): CA 53.487 53.487 53.599 -0.112 RESID 344 (L): CB 44.468 44.468 44.229 0.239 RESID 344 (L): H 8.226 8.226 8.452 -0.226 RESID 345 (M): N 118.991 118.991 120.504 -1.513 RESID 345 (M): HA 5.427 5.427 4.953 0.474 RESID 345 (M): C 175.081 175.081 175.280 -0.199 RESID 345 (M): CA 53.093 53.093 53.720 -0.627 RESID 345 (M): CB 32.895 32.895 35.403 -2.508 RESID 345 (M): H 8.116 8.116 8.057 0.059 RESID 346 (C): N 124.820 124.820 126.904 -2.084 RESID 346 (C): HA 4.757 4.757 4.858 -0.101 RESID 346 (C): C 177.970 177.970 176.142 1.828 RESID 346 (C): CA 59.850 59.850 58.371 1.479 RESID 346 (C): CB 32.364 32.364 28.469 3.895 RESID 346 (C): H 9.099 9.099 8.549 0.550 RESID 347 (D): N 129.475 129.475 127.527 1.948 RESID 347 (D): HA 4.620 4.620 4.383 0.237 RESID 347 (D): C 174.931 174.931 177.351 -2.420 RESID 347 (D): CA 57.814 57.814 56.795 1.019 RESID 347 (D): CB 40.994 40.994 40.880 0.114 RESID 347 (D): H 9.178 9.178 8.895 0.283 RESID 348 (E): N 124.114 124.114 117.227 6.887 RESID 348 (E): HA 4.869 4.869 4.281 0.588 RESID 348 (E): C 176.511 176.511 176.107 0.404 RESID 348 (E): CA 58.534 58.534 57.441 1.093 RESID 348 (E): CB 30.489 30.489 30.711 -0.222 RESID 348 (E): H 9.609 9.609 8.364 1.245 RESID 349 (C): N 118.871 118.871 118.563 0.308 RESID 349 (C): HA 4.804 4.804 4.685 0.119 RESID 349 (C): CB 32.123 32.123 29.745 2.378 RESID 349 (C): H 8.537 8.537 7.476 1.061 RESID 350 (D): HA 4.463 4.463 4.537 -0.074 RESID 350 (D): CA 55.030 55.030 55.240 -0.210 RESID 350 (D): CB 41.492 41.492 40.283 1.209 RESID 351 (M): N 117.052 117.052 116.723 0.329 RESID 351 (M): HA 4.521 4.521 4.783 -0.262 RESID 351 (M): C 173.531 173.531 174.042 -0.511 RESID 351 (M): CA 54.766 54.766 54.871 -0.105 RESID 351 (M): CB 34.622 34.622 36.433 -1.811 RESID 351 (M): H 8.096 8.096 7.493 0.603 RESID 352 (A): N 123.002 123.002 121.501 1.501 RESID 352 (A): HA 5.428 5.428 4.835 0.593 RESID 352 (A): C 177.418 177.418 175.491 1.927 RESID 352 (A): CA 50.034 50.034 50.289 -0.255 RESID 352 (A): CB 21.772 21.772 21.979 -0.207 RESID 352 (A): H 8.544 8.544 8.030 0.514 RESID 353 (F): N 116.022 116.022 116.740 -0.718 RESID 353 (F): HA 5.152 5.152 4.727 0.425 RESID 353 (F): C 176.914 176.914 176.556 0.358 RESID 353 (F): CA 56.418 56.418 56.943 -0.525 RESID 353 (F): CB 43.159 43.159 41.646 1.513 RESID 353 (F): H 9.096 9.096 7.978 1.118 RESID 354 (H): N 124.101 124.101 122.602 1.499 RESID 354 (H): HA 4.640 4.640 4.516 0.124 RESID 354 (H): C 180.369 180.369 176.994 3.375 RESID 354 (H): CA 58.792 58.792 56.391 2.401 RESID 354 (H): CB 31.074 31.074 29.833 1.241 RESID 354 (H): H 9.411 9.411 9.010 0.401 RESID 355 (I): N 115.009 115.009 120.890 -5.881 RESID 355 (I): HA 3.940 3.940 3.641 0.299 RESID 355 (I): C 175.470 175.470 176.187 -0.717 RESID 355 (I): CA 65.585 65.585 64.215 1.370 RESID 355 (I): CB 36.300 36.300 37.827 -1.527 RESID 355 (I): H 8.608 8.608 7.904 0.704 RESID 356 (Y): N 110.679 110.679 118.576 -7.897 RESID 356 (Y): HA 4.803 4.803 4.257 0.546 RESID 356 (Y): C 177.068 177.068 177.104 -0.036 RESID 356 (Y): CA 54.982 54.982 61.742 -6.760 RESID 356 (Y): CB 36.755 36.755 38.174 -1.419 RESID 356 (Y): H 6.124 6.124 8.057 -1.933 RESID 357 (C): N 121.562 121.562 116.049 5.513 RESID 357 (C): HA 4.521 4.521 3.891 0.630 RESID 357 (C): C 174.859 174.859 176.543 -1.684 RESID 357 (C): CA 62.320 62.320 60.820 1.500 RESID 357 (C): CB 30.913 30.913 26.309 4.604 RESID 357 (C): H 7.611 7.611 7.997 -0.386 RESID 358 (L): N 119.045 119.045 119.432 -0.387 RESID 358 (L): HA 4.021 4.021 4.197 -0.176 RESID 358 (L): C 178.009 178.009 176.425 1.584 RESID 358 (L): CA 55.269 55.269 56.591 -1.322 RESID 358 (L): CB 43.900 43.900 42.870 1.030 RESID 358 (L): H 6.411 6.411 8.372 -1.961 RESID 359 (D): N 117.081 117.081 117.641 -0.560 RESID 359 (D): HA 4.883 4.883 4.495 0.388 RESID 359 (D): CA 50.148 50.148 54.245 -4.097 RESID 359 (D): CB 43.474 43.474 40.013 3.461 RESID 359 (D): H 8.156 8.156 7.668 0.488 RESID 361 (P): HA 4.468 4.468 4.219 0.249 RESID 361 (P): C 177.756 177.756 177.699 0.057 RESID 361 (P): CA 63.126 63.126 64.612 -1.486 RESID 361 (P): CB 32.529 32.529 31.634 0.895 RESID 362 (L): N 120.920 120.920 116.181 4.739 RESID 362 (L): HA 4.758 4.758 4.021 0.737 RESID 362 (L): C 177.381 177.381 177.767 -0.386 RESID 362 (L): CA 53.240 53.240 56.091 -2.851 RESID 362 (L): CB 43.893 43.893 41.696 2.197 RESID 362 (L): H 7.819 7.819 7.584 0.235 RESID 363 (S): N 115.231 115.231 111.548 3.683 RESID 363 (S): HA 4.367 4.367 4.034 0.333 RESID 363 (S): C 174.081 174.081 173.226 0.855 RESID 363 (S): CA 59.311 59.311 59.006 0.305 RESID 363 (S): CB 63.714 63.714 63.017 0.697 RESID 363 (S): H 8.914 8.914 8.104 0.810 RESID 364 (S): N 112.875 112.875 114.749 -1.874 RESID 364 (S): HA 4.455 4.455 4.753 -0.298 RESID 364 (S): C 173.006 173.006 173.367 -0.361 RESID 364 (S): CA 56.612 56.612 57.606 -0.994 RESID 364 (S): CB 65.059 65.059 66.086 -1.027 RESID 364 (S): H 7.479 7.479 7.599 -0.120 RESID 365 (V): N 123.167 123.167 122.973 0.194 RESID 365 (V): HA 3.865 3.865 4.440 -0.575 RESID 365 (V): CA 61.284 61.284 59.491 1.793 RESID 365 (V): CB 32.126 32.126 32.669 -0.543 RESID 365 (V): H 8.728 8.728 8.468 0.260 RESID 366 (P): HA 4.407 4.407 4.717 -0.310 RESID 366 (P): C 175.813 175.813 177.552 -1.739 RESID 366 (P): CA 63.409 63.409 63.475 -0.066 RESID 366 (P): CB 32.350 32.350 31.808 0.542 RESID 367 (S): N 116.072 116.072 114.721 1.351 RESID 367 (S): HA 4.412 4.412 4.247 0.165 RESID 367 (S): C 174.797 174.797 175.498 -0.701 RESID 367 (S): CA 58.597 58.597 60.457 -1.860 RESID 367 (S): CB 64.443 64.443 62.087 2.356 RESID 367 (S): H 8.670 8.670 8.256 0.414 RESID 368 (E): N 122.594 122.594 120.523 2.071 RESID 368 (E): HA 4.175 4.175 4.169 0.006 RESID 368 (E): C 176.420 176.420 176.955 -0.535 RESID 368 (E): CA 57.835 57.835 58.137 -0.302 RESID 368 (E): CB 30.845 30.845 29.977 0.868 RESID 368 (E): H 8.745 8.745 8.263 0.482 RESID 369 (D): N 120.677 120.677 118.900 1.777 RESID 369 (D): HA 4.330 4.330 4.918 -0.588 RESID 369 (D): C 174.213 174.213 174.798 -0.585 RESID 369 (D): CA 57.221 57.221 52.815 4.406 RESID 369 (D): CB 41.352 41.352 43.087 -1.736 RESID 369 (D): H 8.630 8.630 7.866 0.764 RESID 370 (E): N 115.529 115.529 119.784 -4.255 RESID 370 (E): HA 4.846 4.846 4.145 0.701 RESID 370 (E): C 175.061 175.061 175.573 -0.512 RESID 370 (E): CA 54.365 54.365 57.662 -3.297 RESID 370 (E): CB 32.333 32.333 30.191 2.143 RESID 370 (E): H 7.837 7.837 8.532 -0.695 RESID 371 (W): N 123.853 123.853 125.778 -1.925 RESID 371 (W): HA 4.312 4.312 4.741 -0.429 RESID 371 (W): C 171.613 171.613 174.273 -2.660 RESID 371 (W): CA 59.719 59.719 56.665 3.054 RESID 371 (W): CB 31.138 31.138 31.881 -0.743 RESID 371 (W): H 9.168 9.168 8.246 0.922 RESID 372 (Y): N 122.789 122.789 124.487 -1.698 RESID 372 (Y): HA 5.233 5.233 4.871 0.362 RESID 372 (Y): C 173.878 173.878 174.982 -1.104 RESID 372 (Y): CA 54.847 54.847 56.335 -1.488 RESID 372 (Y): CB 41.441 41.441 39.724 1.716 RESID 372 (Y): H 6.917 6.917 7.782 -0.865 RESID 373 (C): N 127.559 127.559 123.959 3.600 RESID 373 (C): HA 3.494 3.494 4.643 -1.149 RESID 373 (C): CA 57.469 57.469 57.552 -0.083 RESID 373 (C): H 9.330 9.330 9.031 0.299 RESID 374 (P): C 178.009 178.009 178.220 -0.211 RESID 374 (P): CA 65.394 65.394 66.027 -0.633 RESID 374 (P): CB 32.145 32.145 31.880 0.265 RESID 375 (E): N 116.741 116.741 115.269 1.472 RESID 375 (E): HA 4.227 4.227 4.134 0.093 RESID 375 (E): C 177.139 177.139 178.699 -1.560 RESID 375 (E): CA 58.436 58.436 58.878 -0.442 RESID 375 (E): CB 30.814 30.814 28.659 2.155 RESID 375 (E): H 8.142 8.142 8.868 -0.726 RESID 376 (C): N 122.428 122.428 120.072 2.356 RESID 376 (C): HA 4.038 4.038 4.383 -0.345 RESID 376 (C): C 176.671 176.671 176.942 -0.271 RESID 376 (C): CA 62.516 62.516 61.094 1.422 RESID 376 (C): CB 31.207 31.207 26.139 5.068 RESID 376 (C): H 8.084 8.084 7.904 0.180 RESID 377 (R): N 117.649 117.649 116.922 0.727 RESID 377 (R): HA 3.930 3.930 3.943 -0.013 RESID 377 (R): C 175.223 175.223 176.287 -1.064 RESID 377 (R): CA 56.343 56.343 57.938 -1.595 RESID 377 (R): CB 30.723 30.723 30.329 0.394 RESID 377 (R): H 7.867 7.867 8.103 -0.236 RESID 378 (N): N 119.704 119.704 115.895 3.809 RESID 378 (N): HA 4.695 4.695 4.411 0.284 RESID 378 (N): C 173.930 173.930 174.913 -0.983 RESID 378 (N): CA 53.133 53.133 53.694 -0.561 RESID 378 (N): CB 39.437 39.437 37.099 2.338 RESID 378 (N): H 8.216 8.216 7.833 0.383 N HA C CA CB H RESID 313 (P): ----- -0.118 0.496 0.294 -0.847 ----- RESID 314 (S): 5.923 -0.129 0.196 2.205 -0.320 2.189 RESID 315 (C): 1.449 0.034 1.630 -0.335 2.303 0.508 RESID 316 (K): 5.286 -0.339 -1.403 -0.087 -1.010 0.425 RESID 317 (H): 2.819 -0.083 0.719 1.685 1.006 0.502 RESID 318 (C): -1.238 0.402 1.706 0.862 6.229 -0.244 RESID 319 (K): -3.999 -0.135 -1.753 0.225 -3.908 -0.360 RESID 320 (D): 0.945 -0.174 -0.083 -0.107 -2.112 0.569 RESID 321 (D): 0.800 0.060 -0.845 -0.492 -0.985 -0.782 RESID 322 (V): -1.169 0.152 0.542 -1.567 -0.952 -0.390 RESID 323 (N): 3.330 -0.008 -0.153 0.463 0.935 0.204 RESID 324 (R): 1.681 0.174 1.643 -0.491 -0.603 0.211 RESID 325 (L): 1.652 -0.081 0.796 0.695 -1.643 0.195 RESID 326 (C): -3.490 0.066 -1.536 0.330 7.241 0.164 RESID 327 (R): 1.192 0.613 -2.147 -2.766 -0.958 0.586 RESID 328 (V): 4.578 0.211 0.114 0.511 0.493 0.882 RESID 329 (C): 3.269 0.225 -0.950 0.557 5.934 0.284 RESID 330 (A): 7.759 0.190 -0.826 -2.011 -0.539 -1.041 RESID 331 (C): 1.107 -1.072 1.636 1.569 0.127 -1.014 RESID 332 (H): 6.697 0.537 -1.447 -2.927 -1.212 0.762 RESID 333 (L): 8.161 0.141 0.702 -0.066 1.815 0.928 RESID 334 (C): -1.432 0.662 0.597 -1.110 5.802 0.048 RESID 335 (G): 5.141 ----- -3.761 1.048 ----- 0.388 RESID 336 (G): 0.705 ----- -0.632 0.612 ----- 0.687 RESID 337 (R): -2.066 0.570 -0.327 -3.697 1.114 0.419 RESID 338 (Q): 4.156 0.268 -0.251 -2.482 -1.325 1.413 RESID 339 (D): 2.673 -0.150 ----- ----- -0.152 2.012 RESID 340 (P): ----- -0.000 -0.279 1.112 -1.855 ----- RESID 341 (D): -1.325 0.272 -0.685 -1.690 -0.373 0.451 RESID 342 (K): 1.291 0.199 -1.221 -1.881 1.382 0.773 RESID 343 (Q): 1.600 0.136 0.898 -1.482 -1.794 -0.345 RESID 344 (L): 6.365 -0.526 ----- -0.112 0.239 -0.226 RESID 345 (M): -1.513 0.474 -0.199 -0.627 -2.508 0.059 RESID 346 (C): -2.084 -0.101 1.828 1.479 3.895 0.550 RESID 347 (D): 1.948 0.237 -2.420 1.019 0.114 0.283 RESID 348 (E): 6.887 0.588 0.404 1.093 -0.222 1.245 RESID 349 (C): 0.308 0.119 ----- ----- 2.378 1.061 RESID 350 (D): ----- -0.074 ----- -0.210 1.209 ----- RESID 351 (M): 0.329 -0.262 -0.511 -0.105 -1.811 0.603 RESID 352 (A): 1.501 0.593 1.927 -0.255 -0.207 0.514 RESID 353 (F): -0.718 0.425 0.358 -0.525 1.513 1.118 RESID 354 (H): 1.499 0.124 3.375 2.401 1.241 0.401 RESID 355 (I): -5.881 0.299 -0.717 1.370 -1.527 0.704 RESID 356 (Y): -7.897 0.546 -0.036 -6.760 -1.419 -1.933 RESID 357 (C): 5.513 0.630 -1.684 1.500 4.604 -0.386 RESID 358 (L): -0.387 -0.176 1.584 -1.322 1.030 -1.961 RESID 359 (D): -0.560 0.388 ----- -4.097 3.461 0.488 RESID 361 (P): ----- 0.249 0.057 -1.486 0.895 ----- RESID 362 (L): 4.739 0.737 -0.386 -2.851 2.197 0.235 RESID 363 (S): 3.683 0.333 0.855 0.305 0.697 0.810 RESID 364 (S): -1.874 -0.298 -0.361 -0.994 -1.027 -0.120 RESID 365 (V): 0.194 -0.575 ----- 1.793 -0.543 0.260 RESID 366 (P): ----- -0.310 -1.739 -0.066 0.542 ----- RESID 367 (S): 1.351 0.165 -0.701 -1.860 2.356 0.414 RESID 368 (E): 2.071 0.006 -0.535 -0.302 0.868 0.482 RESID 369 (D): 1.777 -0.588 -0.585 4.406 -1.736 0.764 RESID 370 (E): -4.255 0.701 -0.512 -3.297 2.143 -0.695 RESID 371 (W): -1.925 -0.429 -2.660 3.054 -0.743 0.922 RESID 372 (Y): -1.698 0.362 -1.104 -1.488 1.716 -0.865 RESID 373 (C): 3.600 -1.149 ----- -0.083 ----- 0.299 RESID 374 (P): ----- ----- -0.211 -0.633 0.265 ----- RESID 375 (E): 1.472 0.093 -1.560 -0.442 2.155 -0.726 RESID 376 (C): 2.356 -0.345 -0.271 1.422 5.068 0.180 RESID 377 (R): 0.727 -0.013 -1.064 -1.595 0.394 -0.236 RESID 378 (N): 3.809 0.284 -0.983 -0.561 2.338 0.383 DATA CS_STAT_INFO N RMS: 3.494 ppm Count: 60 Average Difference: -1.315 +/- 3.265 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 68 Average Difference: -0.077 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.291 ppm Count: 58 Average Difference: 0.250 +/- 1.278 ppm DATA CS_STAT_INFO CA RMS: 1.824 ppm Count: 64 Average Difference: 0.329 +/- 1.809 ppm DATA CS_STAT_INFO CB RMS: 2.367 ppm Count: 62 Average Difference: -0.700 +/- 2.280 ppm DATA CS_STAT_INFO HN RMS: 0.797 ppm Count: 60 Average Difference: -0.241 +/- 0.766 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 112.131 -1.846 RESID 312 (G): CA 44.523 44.523 44.394 0.129 RESID 312 (G): H 7.817 7.817 8.461 -0.644 RESID 313 (P): HA 4.415 4.415 4.629 -0.214 RESID 313 (P): C 176.854 176.854 176.997 -0.143 RESID 313 (P): CA 62.562 62.562 62.645 -0.083 RESID 313 (P): CB 31.580 31.580 32.191 -0.611 RESID 314 (S): N 120.611 120.611 115.423 5.188 RESID 314 (S): HA 4.298 4.298 4.388 -0.090 RESID 314 (S): C 174.802 174.802 173.929 0.873 RESID 314 (S): CA 60.521 60.521 58.658 1.863 RESID 314 (S): CB 63.330 63.330 63.992 -0.662 RESID 314 (S): H 10.420 10.420 7.932 2.488 RESID 315 (C): N 125.169 125.169 128.486 -3.317 RESID 315 (C): HA 4.701 4.701 4.688 0.013 RESID 315 (C): C 176.863 176.863 175.369 1.494 RESID 315 (C): CA 58.063 58.063 57.335 0.728 RESID 315 (C): CB 32.418 32.418 27.050 5.368 RESID 315 (C): H 9.167 9.167 8.754 0.413 RESID 316 (K): N 127.185 127.185 126.756 0.429 RESID 316 (K): HA 3.986 3.986 4.000 -0.014 RESID 316 (K): C 176.325 176.325 177.010 -0.685 RESID 316 (K): CA 57.907 57.907 58.458 -0.551 RESID 316 (K): CB 31.933 31.933 32.341 -0.408 RESID 316 (K): H 8.968 8.968 8.540 0.428 RESID 317 (H): N 121.605 121.605 119.168 2.437 RESID 317 (H): HA 4.360 4.360 4.449 -0.089 RESID 317 (H): C 176.401 176.401 174.989 1.412 RESID 317 (H): CA 59.410 59.410 57.407 2.002 RESID 317 (H): CB 31.017 31.017 29.986 1.031 RESID 317 (H): H 8.874 8.874 8.007 0.867 RESID 318 (C): N 115.147 115.147 117.390 -2.243 RESID 318 (C): HA 4.843 4.843 4.720 0.123 RESID 318 (C): C 176.920 176.920 174.098 2.822 RESID 318 (C): CA 57.926 57.926 57.369 0.557 RESID 318 (C): CB 31.925 31.925 28.393 3.532 RESID 318 (C): H 8.086 8.086 7.594 0.492 RESID 319 (K): N 119.689 119.689 124.678 -4.989 RESID 319 (K): HA 3.883 3.883 4.289 -0.406 RESID 319 (K): C 174.683 174.683 175.978 -1.295 RESID 319 (K): CA 57.642 57.642 56.879 0.763 RESID 319 (K): CB 28.435 28.435 32.557 -4.122 RESID 319 (K): H 7.912 7.912 8.487 -0.575 RESID 320 (D): N 117.512 117.512 117.172 0.340 RESID 320 (D): HA 4.201 4.201 4.593 -0.392 RESID 320 (D): C 174.868 174.868 176.382 -1.514 RESID 320 (D): CA 54.471 54.471 54.999 -0.528 RESID 320 (D): CB 38.265 38.265 39.235 -0.970 RESID 320 (D): H 8.883 8.883 8.261 0.622 RESID 321 (D): N 118.725 118.725 117.844 0.881 RESID 321 (D): HA 4.563 4.563 4.362 0.201 RESID 321 (D): C 177.139 177.139 176.625 0.514 RESID 321 (D): CA 53.378 53.378 56.541 -3.163 RESID 321 (D): CB 40.659 40.659 41.205 -0.546 RESID 321 (D): H 7.241 7.241 8.743 -1.502 RESID 322 (V): N 122.060 122.060 115.468 6.592 RESID 322 (V): HA 3.882 3.882 3.893 -0.011 RESID 322 (V): C 176.673 176.673 175.024 1.649 RESID 322 (V): CA 63.887 63.887 62.929 0.958 RESID 322 (V): CB 31.268 31.268 31.664 -0.396 RESID 322 (V): H 8.059 8.059 7.755 0.304 RESID 323 (N): N 117.724 117.724 119.288 -1.564 RESID 323 (N): HA 4.708 4.708 4.743 -0.035 RESID 323 (N): C 174.691 174.691 175.015 -0.324 RESID 323 (N): CA 53.828 53.828 53.200 0.628 RESID 323 (N): CB 39.210 39.210 38.693 0.517 RESID 323 (N): H 8.507 8.507 8.391 0.116 RESID 324 (R): N 119.992 119.992 120.787 -0.795 RESID 324 (R): HA 4.628 4.628 4.544 0.084 RESID 324 (R): C 175.853 175.853 174.219 1.634 RESID 324 (R): CA 54.539 54.539 55.182 -0.643 RESID 324 (R): CB 32.345 32.345 29.832 2.513 RESID 324 (R): H 7.961 7.961 7.988 -0.027 RESID 325 (L): N 123.936 123.936 125.202 -1.266 RESID 325 (L): HA 4.429 4.429 4.668 -0.239 RESID 325 (L): C 177.619 177.619 176.362 1.257 RESID 325 (L): CA 54.733 54.733 53.678 1.055 RESID 325 (L): CB 42.503 42.503 43.799 -1.296 RESID 325 (L): H 8.450 8.450 8.316 0.134 RESID 326 (C): N 123.654 123.654 122.724 0.930 RESID 326 (C): HA 4.452 4.452 4.798 -0.346 RESID 326 (C): C 174.465 174.465 175.599 -1.134 RESID 326 (C): CA 60.451 60.451 56.497 3.954 RESID 326 (C): CB 32.704 32.704 31.233 1.471 RESID 326 (C): H 9.287 9.287 8.226 1.061 RESID 327 (R): N 126.783 126.783 120.675 6.108 RESID 327 (R): HA 4.590 4.590 4.167 0.423 RESID 327 (R): C 175.080 175.080 177.565 -2.485 RESID 327 (R): CA 56.306 56.306 59.031 -2.725 RESID 327 (R): CB 29.088 29.088 29.862 -0.774 RESID 327 (R): H 8.884 8.884 8.512 0.372 RESID 328 (V): N 122.803 122.803 117.354 5.449 RESID 328 (V): HA 4.120 4.120 3.840 0.280 RESID 328 (V): C 176.606 176.606 176.915 -0.309 RESID 328 (V): CA 65.689 65.689 64.917 0.772 RESID 328 (V): CB 32.255 32.255 31.802 0.453 RESID 328 (V): H 9.057 9.057 7.623 1.434 RESID 329 (C): N 117.585 117.585 114.397 3.188 RESID 329 (C): HA 4.963 4.963 4.536 0.427 RESID 329 (C): C 174.506 174.506 174.884 -0.378 RESID 329 (C): CA 58.198 58.198 58.219 -0.021 RESID 329 (C): CB 31.534 31.534 26.232 5.302 RESID 329 (C): H 8.360 8.360 7.601 0.759 RESID 330 (A): N 130.535 130.535 121.111 9.424 RESID 330 (A): HA 4.570 4.570 4.436 0.134 RESID 330 (A): C 174.982 174.982 175.668 -0.686 RESID 330 (A): CA 50.436 50.436 51.032 -0.596 RESID 330 (A): CB 19.294 19.294 19.986 -0.692 RESID 330 (A): H 7.056 7.056 7.851 -0.795 RESID 331 (C): N 118.433 118.433 119.556 -1.123 RESID 331 (C): HA 3.599 3.599 4.618 -1.019 RESID 331 (C): C 177.945 177.945 176.204 1.741 RESID 331 (C): CA 60.060 60.060 59.477 0.583 RESID 331 (C): CB 30.473 30.473 28.343 2.130 RESID 331 (C): H 7.091 7.091 8.484 -1.393 RESID 332 (H): N 127.771 127.771 124.427 3.344 RESID 332 (H): HA 4.765 4.765 4.248 0.517 RESID 332 (H): C 174.374 174.374 175.251 -0.877 RESID 332 (H): CA 56.249 56.249 59.807 -3.558 RESID 332 (H): CB 29.003 29.003 30.094 -1.091 RESID 332 (H): H 9.757 9.757 8.882 0.875 RESID 333 (L): N 117.836 117.836 114.848 2.988 RESID 333 (L): HA 4.585 4.585 4.386 0.199 RESID 333 (L): C 177.642 177.642 177.859 -0.217 RESID 333 (L): CA 55.702 55.702 55.484 0.218 RESID 333 (L): CB 42.993 42.993 43.061 -0.068 RESID 333 (L): H 8.802 8.802 7.779 1.023 RESID 334 (C): N 118.297 118.297 117.871 0.426 RESID 334 (C): HA 5.077 5.077 4.378 0.699 RESID 334 (C): C 176.751 176.751 176.551 0.200 RESID 334 (C): CA 58.842 58.842 60.391 -1.549 RESID 334 (C): CB 32.434 32.434 27.647 4.787 RESID 334 (C): H 8.331 8.331 8.350 -0.019 RESID 335 (G): N 115.884 115.884 107.701 8.183 RESID 335 (G): C 172.074 172.074 173.974 -1.900 RESID 335 (G): CA 45.752 45.752 45.230 0.522 RESID 335 (G): H 8.620 8.620 8.486 0.134 RESID 336 (G): N 111.245 111.245 106.394 4.851 RESID 336 (G): C 174.098 174.098 173.798 0.300 RESID 336 (G): CA 45.070 45.070 43.668 1.402 RESID 336 (G): H 9.584 9.584 7.904 1.680 RESID 337 (R): N 118.756 118.756 119.480 -0.724 RESID 337 (R): HA 4.413 4.413 4.358 0.055 RESID 337 (R): C 177.621 177.621 176.675 0.946 RESID 337 (R): CA 55.378 55.378 55.976 -0.598 RESID 337 (R): CB 31.238 31.238 29.388 1.850 RESID 337 (R): H 8.831 8.831 8.615 0.216 RESID 338 (Q): N 120.886 120.886 119.342 1.544 RESID 338 (Q): HA 4.363 4.363 4.085 0.278 RESID 338 (Q): C 176.249 176.249 175.940 0.309 RESID 338 (Q): CA 55.665 55.665 57.924 -2.259 RESID 338 (Q): CB 27.891 27.891 28.978 -1.087 RESID 338 (Q): H 9.579 9.579 7.630 1.949 RESID 339 (D): N 117.642 117.642 113.901 3.741 RESID 339 (D): HA 4.636 4.636 4.793 -0.157 RESID 339 (D): CB 41.238 41.238 41.439 -0.201 RESID 339 (D): H 9.693 9.693 8.030 1.663 RESID 340 (P): HA 4.140 4.140 4.621 -0.481 RESID 340 (P): C 177.556 177.556 177.950 -0.394 RESID 340 (P): CA 65.903 65.903 64.559 1.344 RESID 340 (P): CB 30.065 30.065 31.917 -1.852 RESID 341 (D): N 114.662 114.662 118.550 -3.888 RESID 341 (D): HA 4.614 4.614 4.473 0.141 RESID 341 (D): C 176.392 176.392 176.992 -0.600 RESID 341 (D): CA 54.520 54.520 56.503 -1.983 RESID 341 (D): CB 39.193 39.193 39.884 -0.691 RESID 341 (D): H 9.202 9.202 8.609 0.593 RESID 342 (K): N 117.738 117.738 116.640 1.098 RESID 342 (K): HA 4.382 4.382 4.421 -0.039 RESID 342 (K): C 174.980 174.980 175.637 -0.657 RESID 342 (K): CA 54.594 54.594 56.034 -1.440 RESID 342 (K): CB 33.805 33.805 32.562 1.244 RESID 342 (K): H 8.116 8.116 7.582 0.534 RESID 343 (Q): N 119.246 119.246 119.415 -0.169 RESID 343 (Q): HA 4.493 4.493 4.386 0.107 RESID 343 (Q): C 176.159 176.159 175.522 0.637 RESID 343 (Q): CA 53.540 53.540 55.239 -1.698 RESID 343 (Q): CB 29.296 29.296 29.761 -0.465 RESID 343 (Q): H 7.132 7.132 7.410 -0.278 RESID 344 (L): N 125.242 125.242 121.152 4.090 RESID 344 (L): HA 4.296 4.296 4.972 -0.676 RESID 344 (L): CA 53.487 53.487 53.588 -0.101 RESID 344 (L): CB 44.468 44.468 44.602 -0.134 RESID 344 (L): H 8.226 8.226 8.621 -0.395 RESID 345 (M): N 118.991 118.991 119.594 -0.603 RESID 345 (M): HA 5.427 5.427 5.077 0.350 RESID 345 (M): C 175.081 175.081 175.301 -0.220 RESID 345 (M): CA 53.093 53.093 53.927 -0.834 RESID 345 (M): CB 32.895 32.895 35.680 -2.785 RESID 345 (M): H 8.116 8.116 8.132 -0.016 RESID 346 (C): N 124.820 124.820 126.656 -1.836 RESID 346 (C): HA 4.757 4.757 4.729 0.028 RESID 346 (C): C 177.970 177.970 175.118 2.852 RESID 346 (C): CA 59.850 59.850 59.266 0.584 RESID 346 (C): CB 32.364 32.364 27.445 4.919 RESID 346 (C): H 9.099 9.099 8.352 0.747 RESID 347 (D): N 129.475 129.475 127.777 1.698 RESID 347 (D): HA 4.620 4.620 4.458 0.162 RESID 347 (D): C 174.931 174.931 176.731 -1.800 RESID 347 (D): CA 57.814 57.814 56.799 1.015 RESID 347 (D): CB 40.994 40.994 41.216 -0.222 RESID 347 (D): H 9.178 9.178 8.919 0.259 RESID 348 (E): N 124.114 124.114 116.323 7.791 RESID 348 (E): HA 4.869 4.869 4.155 0.714 RESID 348 (E): C 176.511 176.511 175.777 0.734 RESID 348 (E): CA 58.534 58.534 57.754 0.780 RESID 348 (E): CB 30.489 30.489 30.156 0.333 RESID 348 (E): H 9.609 9.609 8.325 1.284 RESID 349 (C): N 118.871 118.871 118.622 0.249 RESID 349 (C): HA 4.804 4.804 4.655 0.149 RESID 349 (C): CB 32.123 32.123 29.907 2.216 RESID 349 (C): H 8.537 8.537 7.392 1.145 RESID 350 (D): HA 4.463 4.463 4.517 -0.054 RESID 350 (D): CA 55.030 55.030 55.096 -0.066 RESID 350 (D): CB 41.492 41.492 40.174 1.318 RESID 351 (M): N 117.052 117.052 117.285 -0.233 RESID 351 (M): HA 4.521 4.521 4.722 -0.201 RESID 351 (M): C 173.531 173.531 174.631 -1.100 RESID 351 (M): CA 54.766 54.766 54.763 0.003 RESID 351 (M): CB 34.622 34.622 35.583 -0.961 RESID 351 (M): H 8.096 8.096 7.557 0.539 RESID 352 (A): N 123.002 123.002 123.023 -0.021 RESID 352 (A): HA 5.428 5.428 5.042 0.386 RESID 352 (A): C 177.418 177.418 176.428 0.990 RESID 352 (A): CA 50.034 50.034 50.262 -0.228 RESID 352 (A): CB 21.772 21.772 21.279 0.493 RESID 352 (A): H 8.544 8.544 8.119 0.425 RESID 353 (F): N 116.022 116.022 117.236 -1.214 RESID 353 (F): HA 5.152 5.152 4.809 0.343 RESID 353 (F): C 176.914 176.914 176.363 0.551 RESID 353 (F): CA 56.418 56.418 57.332 -0.914 RESID 353 (F): CB 43.159 43.159 41.066 2.093 RESID 353 (F): H 9.096 9.096 8.204 0.892 RESID 354 (H): N 124.101 124.101 125.758 -1.657 RESID 354 (H): HA 4.640 4.640 4.519 0.121 RESID 354 (H): C 180.369 180.369 176.578 3.791 RESID 354 (H): CA 58.792 58.792 56.222 2.570 RESID 354 (H): CB 31.074 31.074 29.887 1.187 RESID 354 (H): H 9.411 9.411 9.258 0.153 RESID 355 (I): N 115.009 115.009 121.048 -6.039 RESID 355 (I): HA 3.940 3.940 3.672 0.268 RESID 355 (I): C 175.470 175.470 176.760 -1.290 RESID 355 (I): CA 65.585 65.585 64.522 1.063 RESID 355 (I): CB 36.300 36.300 37.909 -1.609 RESID 355 (I): H 8.608 8.608 8.102 0.506 RESID 356 (Y): N 110.679 110.679 120.079 -9.400 RESID 356 (Y): HA 4.803 4.803 4.223 0.580 RESID 356 (Y): C 177.068 177.068 176.878 0.190 RESID 356 (Y): CA 54.982 54.982 62.045 -7.063 RESID 356 (Y): CB 36.755 36.755 38.107 -1.352 RESID 356 (Y): H 6.124 6.124 8.100 -1.976 RESID 357 (C): N 121.562 121.562 116.561 5.001 RESID 357 (C): HA 4.521 4.521 3.961 0.560 RESID 357 (C): C 174.859 174.859 176.639 -1.780 RESID 357 (C): CA 62.320 62.320 61.196 1.125 RESID 357 (C): CB 30.913 30.913 26.949 3.964 RESID 357 (C): H 7.611 7.611 7.648 -0.037 RESID 358 (L): N 119.045 119.045 118.990 0.055 RESID 358 (L): HA 4.021 4.021 4.165 -0.144 RESID 358 (L): C 178.009 178.009 176.704 1.305 RESID 358 (L): CA 55.269 55.269 56.708 -1.439 RESID 358 (L): CB 43.900 43.900 42.661 1.239 RESID 358 (L): H 6.411 6.411 8.432 -2.021 RESID 359 (D): N 117.081 117.081 117.637 -0.556 RESID 359 (D): HA 4.883 4.883 4.414 0.469 RESID 359 (D): CA 50.148 50.148 54.024 -3.876 RESID 359 (D): CB 43.474 43.474 40.124 3.350 RESID 359 (D): H 8.156 8.156 7.845 0.311 RESID 361 (P): HA 4.468 4.468 4.202 0.266 RESID 361 (P): C 177.756 177.756 177.385 0.371 RESID 361 (P): CA 63.126 63.126 64.560 -1.434 RESID 361 (P): CB 32.529 32.529 31.580 0.949 RESID 362 (L): N 120.920 120.920 117.115 3.805 RESID 362 (L): HA 4.758 4.758 4.093 0.665 RESID 362 (L): C 177.381 177.381 177.926 -0.545 RESID 362 (L): CA 53.240 53.240 55.879 -2.639 RESID 362 (L): CB 43.893 43.893 41.458 2.435 RESID 362 (L): H 7.819 7.819 7.727 0.092 RESID 363 (S): N 115.231 115.231 111.296 3.935 RESID 363 (S): HA 4.367 4.367 4.036 0.331 RESID 363 (S): C 174.081 174.081 173.288 0.793 RESID 363 (S): CA 59.311 59.311 59.081 0.230 RESID 363 (S): CB 63.714 63.714 62.860 0.854 RESID 363 (S): H 8.914 8.914 8.051 0.863 RESID 364 (S): N 112.875 112.875 114.565 -1.690 RESID 364 (S): HA 4.455 4.455 4.508 -0.053 RESID 364 (S): C 173.006 173.006 172.958 0.048 RESID 364 (S): CA 56.612 56.612 57.373 -0.761 RESID 364 (S): CB 65.059 65.059 64.588 0.471 RESID 364 (S): H 7.479 7.479 7.586 -0.107 RESID 365 (V): N 123.167 123.167 125.908 -2.741 RESID 365 (V): HA 3.865 3.865 4.332 -0.467 RESID 365 (V): CA 61.284 61.284 59.702 1.582 RESID 365 (V): CB 32.126 32.126 32.614 -0.488 RESID 365 (V): H 8.728 8.728 8.475 0.253 RESID 366 (P): HA 4.407 4.407 4.218 0.189 RESID 366 (P): C 175.813 175.813 177.132 -1.319 RESID 366 (P): CA 63.409 63.409 63.620 -0.211 RESID 366 (P): CB 32.350 32.350 30.625 1.725 RESID 367 (S): N 116.072 116.072 112.874 3.198 RESID 367 (S): HA 4.412 4.412 4.390 0.022 RESID 367 (S): C 174.797 174.797 175.334 -0.537 RESID 367 (S): CA 58.597 58.597 60.056 -1.459 RESID 367 (S): CB 64.443 64.443 62.550 1.893 RESID 367 (S): H 8.670 8.670 7.981 0.689 RESID 368 (E): N 122.594 122.594 120.086 2.508 RESID 368 (E): HA 4.175 4.175 4.082 0.093 RESID 368 (E): C 176.420 176.420 176.925 -0.505 RESID 368 (E): CA 57.835 57.835 58.080 -0.245 RESID 368 (E): CB 30.845 30.845 29.887 0.958 RESID 368 (E): H 8.745 8.745 7.635 1.110 RESID 369 (D): N 120.677 120.677 118.360 2.317 RESID 369 (D): HA 4.330 4.330 4.965 -0.635 RESID 369 (D): C 174.213 174.213 175.301 -1.088 RESID 369 (D): CA 57.221 57.221 52.561 4.660 RESID 369 (D): CB 41.352 41.352 43.322 -1.970 RESID 369 (D): H 8.630 8.630 7.724 0.906 RESID 370 (E): N 115.529 115.529 121.000 -5.471 RESID 370 (E): HA 4.846 4.846 4.087 0.759 RESID 370 (E): C 175.061 175.061 175.161 -0.100 RESID 370 (E): CA 54.365 54.365 57.053 -2.688 RESID 370 (E): CB 32.333 32.333 28.209 4.124 RESID 370 (E): H 7.837 7.837 8.742 -0.905 RESID 371 (W): N 123.853 123.853 124.221 -0.368 RESID 371 (W): HA 4.312 4.312 4.567 -0.255 RESID 371 (W): C 171.613 171.613 173.405 -1.792 RESID 371 (W): CA 59.719 59.719 55.774 3.945 RESID 371 (W): CB 31.138 31.138 30.099 1.039 RESID 371 (W): H 9.168 9.168 8.307 0.861 RESID 372 (Y): N 122.789 122.789 121.578 1.211 RESID 372 (Y): HA 5.233 5.233 4.292 0.941 RESID 372 (Y): C 173.878 173.878 175.083 -1.205 RESID 372 (Y): CA 54.847 54.847 55.900 -1.053 RESID 372 (Y): CB 41.441 41.441 40.919 0.522 RESID 372 (Y): H 6.917 6.917 7.721 -0.804 RESID 373 (C): N 127.559 127.559 119.970 7.589 RESID 373 (C): HA 3.494 3.494 4.013 -0.519 RESID 373 (C): CA 57.469 57.469 56.715 0.754 RESID 373 (C): H 9.330 9.330 8.678 0.652 RESID 374 (P): C 178.009 178.009 178.345 -0.336 RESID 374 (P): CA 65.394 65.394 65.481 -0.088 RESID 374 (P): CB 32.145 32.145 31.957 0.188 RESID 375 (E): N 116.741 116.741 117.981 -1.240 RESID 375 (E): HA 4.227 4.227 4.075 0.152 RESID 375 (E): C 177.139 177.139 178.656 -1.517 RESID 375 (E): CA 58.436 58.436 58.993 -0.557 RESID 375 (E): CB 30.814 30.814 28.784 2.030 RESID 375 (E): H 8.142 8.142 8.880 -0.738 RESID 376 (C): N 122.428 122.428 117.032 5.396 RESID 376 (C): HA 4.038 4.038 4.319 -0.281 RESID 376 (C): C 176.671 176.671 176.783 -0.112 RESID 376 (C): CA 62.516 62.516 59.639 2.877 RESID 376 (C): CB 31.207 31.207 25.575 5.633 RESID 376 (C): H 8.084 8.084 7.805 0.279 RESID 377 (R): N 117.649 117.649 118.191 -0.542 RESID 377 (R): HA 3.930 3.930 4.087 -0.157 RESID 377 (R): C 175.223 175.223 176.144 -0.921 RESID 377 (R): CA 56.343 56.343 57.697 -1.353 RESID 377 (R): CB 30.723 30.723 30.312 0.411 RESID 377 (R): H 7.867 7.867 7.716 0.151 RESID 378 (N): N 119.704 119.704 116.208 3.496 RESID 378 (N): HA 4.695 4.695 4.439 0.256 RESID 378 (N): C 173.930 173.930 174.598 -0.668 RESID 378 (N): CA 53.133 53.133 53.764 -0.631 RESID 378 (N): CB 39.437 39.437 37.107 2.330 RESID 378 (N): H 8.216 8.216 7.806 0.410 N HA C CA CB H RESID 313 (P): ----- -0.214 -0.143 -0.083 -0.611 ----- RESID 314 (S): 5.188 -0.090 0.873 1.863 -0.662 2.488 RESID 315 (C): -3.317 0.013 1.494 0.728 5.368 0.413 RESID 316 (K): 0.429 -0.014 -0.685 -0.551 -0.408 0.428 RESID 317 (H): 2.437 -0.089 1.412 2.002 1.031 0.867 RESID 318 (C): -2.243 0.123 2.822 0.557 3.532 0.492 RESID 319 (K): -4.989 -0.406 -1.295 0.763 -4.122 -0.575 RESID 320 (D): 0.340 -0.392 -1.514 -0.528 -0.970 0.622 RESID 321 (D): 0.881 0.201 0.514 -3.163 -0.546 -1.502 RESID 322 (V): 6.592 -0.011 1.649 0.958 -0.396 0.304 RESID 323 (N): -1.564 -0.035 -0.324 0.628 0.517 0.116 RESID 324 (R): -0.795 0.084 1.634 -0.643 2.513 -0.027 RESID 325 (L): -1.266 -0.239 1.257 1.055 -1.296 0.134 RESID 326 (C): 0.930 -0.346 -1.134 3.954 1.471 1.061 RESID 327 (R): 6.108 0.423 -2.485 -2.725 -0.774 0.372 RESID 328 (V): 5.449 0.280 -0.309 0.772 0.453 1.434 RESID 329 (C): 3.188 0.427 -0.378 -0.021 5.302 0.759 RESID 330 (A): 9.424 0.134 -0.686 -0.596 -0.692 -0.795 RESID 331 (C): -1.123 -1.019 1.741 0.583 2.130 -1.393 RESID 332 (H): 3.344 0.517 -0.877 -3.558 -1.091 0.875 RESID 333 (L): 2.988 0.199 -0.217 0.218 -0.068 1.023 RESID 334 (C): 0.426 0.699 0.200 -1.549 4.787 -0.019 RESID 335 (G): 8.183 ----- -1.900 0.522 ----- 0.134 RESID 336 (G): 4.851 ----- 0.300 1.402 ----- 1.680 RESID 337 (R): -0.724 0.055 0.946 -0.598 1.850 0.216 RESID 338 (Q): 1.544 0.278 0.309 -2.259 -1.087 1.949 RESID 339 (D): 3.741 -0.157 ----- ----- -0.201 1.663 RESID 340 (P): ----- -0.481 -0.394 1.344 -1.852 ----- RESID 341 (D): -3.888 0.141 -0.600 -1.983 -0.691 0.593 RESID 342 (K): 1.098 -0.039 -0.657 -1.440 1.244 0.534 RESID 343 (Q): -0.169 0.107 0.637 -1.698 -0.465 -0.278 RESID 344 (L): 4.090 -0.676 ----- -0.101 -0.134 -0.395 RESID 345 (M): -0.603 0.350 -0.220 -0.834 -2.785 -0.016 RESID 346 (C): -1.836 0.028 2.852 0.584 4.919 0.747 RESID 347 (D): 1.698 0.162 -1.800 1.015 -0.222 0.259 RESID 348 (E): 7.791 0.714 0.734 0.780 0.333 1.284 RESID 349 (C): 0.249 0.149 ----- ----- 2.216 1.145 RESID 350 (D): ----- -0.054 ----- -0.066 1.318 ----- RESID 351 (M): -0.233 -0.201 -1.100 0.003 -0.961 0.539 RESID 352 (A): -0.021 0.386 0.990 -0.228 0.493 0.425 RESID 353 (F): -1.214 0.343 0.551 -0.914 2.093 0.892 RESID 354 (H): -1.657 0.121 3.791 2.570 1.187 0.153 RESID 355 (I): -6.039 0.268 -1.290 1.063 -1.609 0.506 RESID 356 (Y): -9.400 0.580 0.190 -7.063 -1.352 -1.976 RESID 357 (C): 5.001 0.560 -1.780 1.125 3.964 -0.037 RESID 358 (L): 0.055 -0.144 1.305 -1.439 1.239 -2.021 RESID 359 (D): -0.556 0.469 ----- -3.876 3.350 0.311 RESID 361 (P): ----- 0.266 0.371 -1.434 0.949 ----- RESID 362 (L): 3.805 0.665 -0.545 -2.639 2.435 0.092 RESID 363 (S): 3.935 0.331 0.793 0.230 0.854 0.863 RESID 364 (S): -1.690 -0.053 0.048 -0.761 0.471 -0.107 RESID 365 (V): -2.741 -0.467 ----- 1.582 -0.488 0.253 RESID 366 (P): ----- 0.189 -1.319 -0.211 1.725 ----- RESID 367 (S): 3.198 0.022 -0.537 -1.459 1.893 0.689 RESID 368 (E): 2.508 0.093 -0.505 -0.245 0.958 1.110 RESID 369 (D): 2.317 -0.635 -1.088 4.660 -1.970 0.906 RESID 370 (E): -5.471 0.759 -0.100 -2.688 4.124 -0.905 RESID 371 (W): -0.368 -0.255 -1.792 3.945 1.039 0.861 RESID 372 (Y): 1.211 0.941 -1.205 -1.053 0.522 -0.804 RESID 373 (C): 7.589 -0.519 ----- 0.754 ----- 0.652 RESID 374 (P): ----- ----- -0.336 -0.088 0.188 ----- RESID 375 (E): -1.240 0.152 -1.517 -0.557 2.030 -0.738 RESID 376 (C): 5.396 -0.281 -0.112 2.877 5.633 0.279 RESID 377 (R): -0.542 -0.157 -0.921 -1.353 0.411 0.151 RESID 378 (N): 3.496 0.256 -0.668 -0.631 2.330 0.410 DATA CS_STAT_INFO N RMS: 3.811 ppm Count: 60 Average Difference: -1.066 +/- 3.690 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 68 Average Difference: -0.055 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.254 ppm Count: 58 Average Difference: 0.052 +/- 1.264 ppm DATA CS_STAT_INFO CA RMS: 1.900 ppm Count: 64 Average Difference: 0.162 +/- 1.909 ppm DATA CS_STAT_INFO CB RMS: 2.194 ppm Count: 62 Average Difference: -0.829 +/- 2.047 ppm DATA CS_STAT_INFO HN RMS: 0.910 ppm Count: 60 Average Difference: -0.308 +/- 0.864 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 112.317 -2.032 RESID 312 (G): CA 44.523 44.523 44.545 -0.022 RESID 312 (G): H 7.817 7.817 8.340 -0.523 RESID 313 (P): HA 4.415 4.415 4.516 -0.101 RESID 313 (P): C 176.854 176.854 176.585 0.269 RESID 313 (P): CA 62.562 62.562 62.764 -0.202 RESID 313 (P): CB 31.580 31.580 32.279 -0.699 RESID 314 (S): N 120.611 120.611 115.246 5.365 RESID 314 (S): HA 4.298 4.298 4.371 -0.073 RESID 314 (S): C 174.802 174.802 175.603 -0.801 RESID 314 (S): CA 60.521 60.521 57.961 2.560 RESID 314 (S): CB 63.330 63.330 64.022 -0.692 RESID 314 (S): H 10.420 10.420 7.609 2.811 RESID 315 (C): N 125.169 125.169 126.134 -0.965 RESID 315 (C): HA 4.701 4.701 4.448 0.253 RESID 315 (C): C 176.863 176.863 175.751 1.112 RESID 315 (C): CA 58.063 58.063 58.880 -0.817 RESID 315 (C): CB 32.418 32.418 25.128 7.290 RESID 315 (C): H 9.167 9.167 8.964 0.203 RESID 316 (K): N 127.185 127.185 124.158 3.027 RESID 316 (K): HA 3.986 3.986 3.931 0.055 RESID 316 (K): C 176.325 176.325 177.358 -1.033 RESID 316 (K): CA 57.907 57.907 58.853 -0.946 RESID 316 (K): CB 31.933 31.933 32.060 -0.127 RESID 316 (K): H 8.968 8.968 8.621 0.347 RESID 317 (H): N 121.605 121.605 117.728 3.877 RESID 317 (H): HA 4.360 4.360 4.411 -0.051 RESID 317 (H): C 176.401 176.401 174.962 1.439 RESID 317 (H): CA 59.410 59.410 58.101 1.309 RESID 317 (H): CB 31.017 31.017 30.070 0.947 RESID 317 (H): H 8.874 8.874 8.446 0.428 RESID 318 (C): N 115.147 115.147 116.830 -1.683 RESID 318 (C): HA 4.843 4.843 4.642 0.201 RESID 318 (C): C 176.920 176.920 174.698 2.222 RESID 318 (C): CA 57.926 57.926 57.417 0.509 RESID 318 (C): CB 31.925 31.925 28.347 3.578 RESID 318 (C): H 8.086 8.086 7.699 0.387 RESID 319 (K): N 119.689 119.689 125.685 -5.996 RESID 319 (K): HA 3.883 3.883 4.201 -0.318 RESID 319 (K): C 174.683 174.683 176.259 -1.576 RESID 319 (K): CA 57.642 57.642 56.499 1.143 RESID 319 (K): CB 28.435 28.435 31.541 -3.106 RESID 319 (K): H 7.912 7.912 8.641 -0.729 RESID 320 (D): N 117.512 117.512 119.102 -1.590 RESID 320 (D): HA 4.201 4.201 4.403 -0.202 RESID 320 (D): C 174.868 174.868 174.651 0.217 RESID 320 (D): CA 54.471 54.471 54.604 -0.133 RESID 320 (D): CB 38.265 38.265 39.382 -1.117 RESID 320 (D): H 8.883 8.883 7.877 1.006 RESID 321 (D): N 118.725 118.725 120.095 -1.370 RESID 321 (D): HA 4.563 4.563 4.688 -0.125 RESID 321 (D): C 177.139 177.139 177.312 -0.173 RESID 321 (D): CA 53.378 53.378 53.646 -0.268 RESID 321 (D): CB 40.659 40.659 41.690 -1.031 RESID 321 (D): H 7.241 7.241 8.264 -1.023 RESID 322 (V): N 122.060 122.060 121.607 0.453 RESID 322 (V): HA 3.882 3.882 3.799 0.083 RESID 322 (V): C 176.673 176.673 176.539 0.134 RESID 322 (V): CA 63.887 63.887 65.343 -1.456 RESID 322 (V): CB 31.268 31.268 32.072 -0.804 RESID 322 (V): H 8.059 8.059 8.401 -0.342 RESID 323 (N): N 117.724 117.724 117.522 0.202 RESID 323 (N): HA 4.708 4.708 4.641 0.067 RESID 323 (N): C 174.691 174.691 175.207 -0.516 RESID 323 (N): CA 53.828 53.828 54.733 -0.905 RESID 323 (N): CB 39.210 39.210 38.521 0.689 RESID 323 (N): H 8.507 8.507 8.373 0.134 RESID 324 (R): N 119.992 119.992 117.884 2.108 RESID 324 (R): HA 4.628 4.628 4.566 0.062 RESID 324 (R): C 175.853 175.853 174.419 1.434 RESID 324 (R): CA 54.539 54.539 55.023 -0.484 RESID 324 (R): CB 32.345 32.345 32.315 0.030 RESID 324 (R): H 7.961 7.961 7.680 0.281 RESID 325 (L): N 123.936 123.936 124.317 -0.381 RESID 325 (L): HA 4.429 4.429 4.452 -0.023 RESID 325 (L): C 177.619 177.619 176.445 1.174 RESID 325 (L): CA 54.733 54.733 54.285 0.449 RESID 325 (L): CB 42.503 42.503 44.139 -1.635 RESID 325 (L): H 8.450 8.450 8.331 0.119 RESID 326 (C): N 123.654 123.654 124.249 -0.595 RESID 326 (C): HA 4.452 4.452 4.903 -0.451 RESID 326 (C): C 174.465 174.465 175.845 -1.380 RESID 326 (C): CA 60.451 60.451 56.250 4.201 RESID 326 (C): CB 32.704 32.704 31.307 1.397 RESID 326 (C): H 9.287 9.287 8.782 0.505 RESID 327 (R): N 126.783 126.783 121.254 5.529 RESID 327 (R): HA 4.590 4.590 4.225 0.365 RESID 327 (R): C 175.080 175.080 177.345 -2.265 RESID 327 (R): CA 56.306 56.306 59.149 -2.843 RESID 327 (R): CB 29.088 29.088 29.991 -0.904 RESID 327 (R): H 8.884 8.884 8.578 0.306 RESID 328 (V): N 122.803 122.803 117.003 5.800 RESID 328 (V): HA 4.120 4.120 3.902 0.218 RESID 328 (V): C 176.606 176.606 177.026 -0.420 RESID 328 (V): CA 65.689 65.689 64.591 1.097 RESID 328 (V): CB 32.255 32.255 31.706 0.549 RESID 328 (V): H 9.057 9.057 7.695 1.362 RESID 329 (C): N 117.585 117.585 114.867 2.718 RESID 329 (C): HA 4.963 4.963 4.587 0.376 RESID 329 (C): C 174.506 174.506 175.454 -0.948 RESID 329 (C): CA 58.198 58.198 58.757 -0.559 RESID 329 (C): CB 31.534 31.534 26.516 5.018 RESID 329 (C): H 8.360 8.360 7.750 0.610 RESID 330 (A): N 130.535 130.535 120.720 9.815 RESID 330 (A): HA 4.570 4.570 4.429 0.141 RESID 330 (A): C 174.982 174.982 175.907 -0.925 RESID 330 (A): CA 50.436 50.436 51.359 -0.923 RESID 330 (A): CB 19.294 19.294 20.053 -0.759 RESID 330 (A): H 7.056 7.056 8.053 -0.997 RESID 331 (C): N 118.433 118.433 119.251 -0.818 RESID 331 (C): HA 3.599 3.599 4.719 -1.120 RESID 331 (C): C 177.945 177.945 175.919 2.026 RESID 331 (C): CA 60.060 60.060 59.060 1.000 RESID 331 (C): CB 30.473 30.473 29.467 1.006 RESID 331 (C): H 7.091 7.091 8.212 -1.121 RESID 332 (H): N 127.771 127.771 121.635 6.136 RESID 332 (H): HA 4.765 4.765 4.259 0.506 RESID 332 (H): C 174.374 174.374 175.471 -1.097 RESID 332 (H): CA 56.249 56.249 59.907 -3.658 RESID 332 (H): CB 29.003 29.003 30.140 -1.137 RESID 332 (H): H 9.757 9.757 9.102 0.655 RESID 333 (L): N 117.836 117.836 111.300 6.536 RESID 333 (L): HA 4.585 4.585 4.603 -0.018 RESID 333 (L): C 177.642 177.642 177.858 -0.216 RESID 333 (L): CA 55.702 55.702 56.229 -0.527 RESID 333 (L): CB 42.993 42.993 41.967 1.026 RESID 333 (L): H 8.802 8.802 7.907 0.895 RESID 334 (C): N 118.297 118.297 120.006 -1.709 RESID 334 (C): HA 5.077 5.077 4.366 0.711 RESID 334 (C): C 176.751 176.751 176.495 0.256 RESID 334 (C): CA 58.842 58.842 60.855 -2.014 RESID 334 (C): CB 32.434 32.434 26.826 5.608 RESID 334 (C): H 8.331 8.331 8.773 -0.442 RESID 335 (G): N 115.884 115.884 106.227 9.657 RESID 335 (G): C 172.074 172.074 174.769 -2.695 RESID 335 (G): CA 45.752 45.752 44.751 1.001 RESID 335 (G): H 8.620 8.620 8.339 0.281 RESID 336 (G): N 111.245 111.245 109.895 1.350 RESID 336 (G): C 174.098 174.098 175.874 -1.776 RESID 336 (G): CA 45.070 45.070 45.831 -0.761 RESID 336 (G): H 9.584 9.584 7.980 1.604 RESID 337 (R): N 118.756 118.756 120.538 -1.782 RESID 337 (R): HA 4.413 4.413 3.822 0.591 RESID 337 (R): C 177.621 177.621 174.548 3.073 RESID 337 (R): CA 55.378 55.378 58.146 -2.768 RESID 337 (R): CB 31.238 31.238 29.540 1.698 RESID 337 (R): H 8.831 8.831 8.465 0.366 RESID 338 (Q): N 120.886 120.886 119.699 1.187 RESID 338 (Q): HA 4.363 4.363 4.439 -0.076 RESID 338 (Q): C 176.249 176.249 175.051 1.198 RESID 338 (Q): CA 55.665 55.665 54.875 0.790 RESID 338 (Q): CB 27.891 27.891 29.895 -2.004 RESID 338 (Q): H 9.579 9.579 7.995 1.584 RESID 339 (D): N 117.642 117.642 123.552 -5.910 RESID 339 (D): HA 4.636 4.636 4.358 0.278 RESID 339 (D): CB 41.238 41.238 39.835 1.403 RESID 339 (D): H 9.693 9.693 8.937 0.756 RESID 340 (P): HA 4.140 4.140 4.140 0.000 RESID 340 (P): C 177.556 177.556 177.886 -0.330 RESID 340 (P): CA 65.903 65.903 64.643 1.260 RESID 340 (P): CB 30.065 30.065 31.809 -1.744 RESID 341 (D): N 114.662 114.662 117.605 -2.943 RESID 341 (D): HA 4.614 4.614 4.397 0.217 RESID 341 (D): C 176.392 176.392 176.950 -0.558 RESID 341 (D): CA 54.520 54.520 56.105 -1.585 RESID 341 (D): CB 39.193 39.193 39.640 -0.447 RESID 341 (D): H 9.202 9.202 8.659 0.543 RESID 342 (K): N 117.738 117.738 117.454 0.284 RESID 342 (K): HA 4.382 4.382 4.268 0.114 RESID 342 (K): C 174.980 174.980 175.840 -0.860 RESID 342 (K): CA 54.594 54.594 55.803 -1.209 RESID 342 (K): CB 33.805 33.805 31.996 1.809 RESID 342 (K): H 8.116 8.116 7.500 0.616 RESID 343 (Q): N 119.246 119.246 119.053 0.193 RESID 343 (Q): HA 4.493 4.493 4.327 0.166 RESID 343 (Q): C 176.159 176.159 175.153 1.006 RESID 343 (Q): CA 53.540 53.540 55.309 -1.769 RESID 343 (Q): CB 29.296 29.296 29.563 -0.267 RESID 343 (Q): H 7.132 7.132 7.390 -0.258 RESID 344 (L): N 125.242 125.242 126.755 -1.513 RESID 344 (L): HA 4.296 4.296 4.810 -0.514 RESID 344 (L): CA 53.487 53.487 54.514 -1.028 RESID 344 (L): CB 44.468 44.468 44.667 -0.199 RESID 344 (L): H 8.226 8.226 8.773 -0.547 RESID 345 (M): N 118.991 118.991 122.372 -3.381 RESID 345 (M): HA 5.427 5.427 5.165 0.262 RESID 345 (M): C 175.081 175.081 175.458 -0.377 RESID 345 (M): CA 53.093 53.093 53.798 -0.705 RESID 345 (M): CB 32.895 32.895 36.494 -3.599 RESID 345 (M): H 8.116 8.116 8.311 -0.195 RESID 346 (C): N 124.820 124.820 122.466 2.354 RESID 346 (C): HA 4.757 4.757 4.777 -0.020 RESID 346 (C): C 177.970 177.970 176.321 1.649 RESID 346 (C): CA 59.850 59.850 59.053 0.797 RESID 346 (C): CB 32.364 32.364 28.210 4.154 RESID 346 (C): H 9.099 9.099 8.590 0.509 RESID 347 (D): N 129.475 129.475 127.934 1.541 RESID 347 (D): HA 4.620 4.620 4.442 0.178 RESID 347 (D): C 174.931 174.931 177.230 -2.299 RESID 347 (D): CA 57.814 57.814 56.745 1.069 RESID 347 (D): CB 40.994 40.994 40.925 0.069 RESID 347 (D): H 9.178 9.178 8.997 0.181 RESID 348 (E): N 124.114 124.114 116.981 7.133 RESID 348 (E): HA 4.869 4.869 4.309 0.560 RESID 348 (E): C 176.511 176.511 176.190 0.321 RESID 348 (E): CA 58.534 58.534 57.152 1.382 RESID 348 (E): CB 30.489 30.489 30.290 0.200 RESID 348 (E): H 9.609 9.609 8.566 1.043 RESID 349 (C): N 118.871 118.871 118.620 0.251 RESID 349 (C): HA 4.804 4.804 4.659 0.145 RESID 349 (C): CB 32.123 32.123 30.616 1.507 RESID 349 (C): H 8.537 8.537 7.422 1.115 RESID 350 (D): HA 4.463 4.463 4.680 -0.217 RESID 350 (D): CA 55.030 55.030 54.955 0.075 RESID 350 (D): CB 41.492 41.492 40.485 1.007 RESID 351 (M): N 117.052 117.052 117.263 -0.211 RESID 351 (M): HA 4.521 4.521 4.720 -0.199 RESID 351 (M): C 173.531 173.531 174.607 -1.076 RESID 351 (M): CA 54.766 54.766 55.005 -0.239 RESID 351 (M): CB 34.622 34.622 35.535 -0.913 RESID 351 (M): H 8.096 8.096 7.610 0.486 RESID 352 (A): N 123.002 123.002 122.185 0.817 RESID 352 (A): HA 5.428 5.428 5.190 0.238 RESID 352 (A): C 177.418 177.418 176.197 1.221 RESID 352 (A): CA 50.034 50.034 50.273 -0.239 RESID 352 (A): CB 21.772 21.772 21.875 -0.103 RESID 352 (A): H 8.544 8.544 8.015 0.529 RESID 353 (F): N 116.022 116.022 117.084 -1.062 RESID 353 (F): HA 5.152 5.152 4.856 0.296 RESID 353 (F): C 176.914 176.914 176.817 0.097 RESID 353 (F): CA 56.418 56.418 57.263 -0.845 RESID 353 (F): CB 43.159 43.159 41.515 1.644 RESID 353 (F): H 9.096 9.096 8.306 0.790 RESID 354 (H): N 124.101 124.101 123.667 0.434 RESID 354 (H): HA 4.640 4.640 4.552 0.088 RESID 354 (H): C 180.369 180.369 176.655 3.714 RESID 354 (H): CA 58.792 58.792 56.355 2.437 RESID 354 (H): CB 31.074 31.074 29.737 1.337 RESID 354 (H): H 9.411 9.411 9.026 0.385 RESID 355 (I): N 115.009 115.009 116.967 -1.958 RESID 355 (I): HA 3.940 3.940 3.814 0.126 RESID 355 (I): C 175.470 175.470 175.935 -0.465 RESID 355 (I): CA 65.585 65.585 63.171 2.414 RESID 355 (I): CB 36.300 36.300 36.464 -0.164 RESID 355 (I): H 8.608 8.608 8.231 0.377 RESID 356 (Y): N 110.679 110.679 117.664 -6.985 RESID 356 (Y): HA 4.803 4.803 4.517 0.286 RESID 356 (Y): C 177.068 177.068 175.736 1.332 RESID 356 (Y): CA 54.982 54.982 60.478 -5.496 RESID 356 (Y): CB 36.755 36.755 38.790 -2.035 RESID 356 (Y): H 6.124 6.124 7.623 -1.499 RESID 357 (C): N 121.562 121.562 117.546 4.016 RESID 357 (C): HA 4.521 4.521 3.554 0.967 RESID 357 (C): C 174.859 174.859 176.179 -1.320 RESID 357 (C): CA 62.320 62.320 58.649 3.671 RESID 357 (C): CB 30.913 30.913 26.300 4.613 RESID 357 (C): H 7.611 7.611 6.973 0.638 RESID 358 (L): N 119.045 119.045 119.178 -0.133 RESID 358 (L): HA 4.021 4.021 4.086 -0.065 RESID 358 (L): C 178.009 178.009 177.135 0.874 RESID 358 (L): CA 55.269 55.269 56.489 -1.220 RESID 358 (L): CB 43.900 43.900 42.590 1.310 RESID 358 (L): H 6.411 6.411 7.860 -1.449 RESID 359 (D): N 117.081 117.081 116.900 0.181 RESID 359 (D): HA 4.883 4.883 4.535 0.348 RESID 359 (D): CA 50.148 50.148 54.338 -4.190 RESID 359 (D): CB 43.474 43.474 40.279 3.195 RESID 359 (D): H 8.156 8.156 7.787 0.369 RESID 361 (P): HA 4.468 4.468 4.203 0.265 RESID 361 (P): C 177.756 177.756 177.828 -0.072 RESID 361 (P): CA 63.126 63.126 64.963 -1.837 RESID 361 (P): CB 32.529 32.529 31.509 1.020 RESID 362 (L): N 120.920 120.920 116.254 4.666 RESID 362 (L): HA 4.758 4.758 4.248 0.510 RESID 362 (L): C 177.381 177.381 177.057 0.324 RESID 362 (L): CA 53.240 53.240 54.795 -1.555 RESID 362 (L): CB 43.893 43.893 40.902 2.991 RESID 362 (L): H 7.819 7.819 7.631 0.188 RESID 363 (S): N 115.231 115.231 113.982 1.249 RESID 363 (S): HA 4.367 4.367 4.142 0.225 RESID 363 (S): C 174.081 174.081 175.116 -1.035 RESID 363 (S): CA 59.311 59.311 60.628 -1.317 RESID 363 (S): CB 63.714 63.714 63.368 0.346 RESID 363 (S): H 8.914 8.914 8.215 0.699 RESID 364 (S): N 112.875 112.875 115.646 -2.771 RESID 364 (S): HA 4.455 4.455 4.307 0.148 RESID 364 (S): C 173.006 173.006 173.722 -0.716 RESID 364 (S): CA 56.612 56.612 59.442 -2.830 RESID 364 (S): CB 65.059 65.059 63.819 1.240 RESID 364 (S): H 7.479 7.479 7.878 -0.399 RESID 365 (V): N 123.167 123.167 118.645 4.522 RESID 365 (V): HA 3.865 3.865 4.316 -0.451 RESID 365 (V): CA 61.284 61.284 58.345 2.939 RESID 365 (V): CB 32.126 32.126 31.655 0.471 RESID 365 (V): H 8.728 8.728 7.868 0.860 RESID 366 (P): HA 4.407 4.407 3.901 0.506 RESID 366 (P): C 175.813 175.813 177.798 -1.985 RESID 366 (P): CA 63.409 63.409 64.469 -1.060 RESID 366 (P): CB 32.350 32.350 30.148 2.203 RESID 367 (S): N 116.072 116.072 111.355 4.717 RESID 367 (S): HA 4.412 4.412 4.183 0.229 RESID 367 (S): C 174.797 174.797 175.632 -0.835 RESID 367 (S): CA 58.597 58.597 60.167 -1.570 RESID 367 (S): CB 64.443 64.443 62.625 1.818 RESID 367 (S): H 8.670 8.670 7.941 0.729 RESID 368 (E): N 122.594 122.594 120.860 1.734 RESID 368 (E): HA 4.175 4.175 4.032 0.143 RESID 368 (E): C 176.420 176.420 176.590 -0.170 RESID 368 (E): CA 57.835 57.835 58.203 -0.368 RESID 368 (E): CB 30.845 30.845 30.076 0.769 RESID 368 (E): H 8.745 8.745 7.594 1.151 RESID 369 (D): N 120.677 120.677 116.095 4.582 RESID 369 (D): HA 4.330 4.330 4.815 -0.485 RESID 369 (D): C 174.213 174.213 174.943 -0.730 RESID 369 (D): CA 57.221 57.221 52.039 5.182 RESID 369 (D): CB 41.352 41.352 42.549 -1.197 RESID 369 (D): H 8.630 8.630 7.808 0.822 RESID 370 (E): N 115.529 115.529 119.334 -3.805 RESID 370 (E): HA 4.846 4.846 4.119 0.727 RESID 370 (E): C 175.061 175.061 175.359 -0.298 RESID 370 (E): CA 54.365 54.365 57.465 -3.100 RESID 370 (E): CB 32.333 32.333 29.023 3.310 RESID 370 (E): H 7.837 7.837 8.581 -0.744 RESID 371 (W): N 123.853 123.853 126.753 -2.900 RESID 371 (W): HA 4.312 4.312 4.727 -0.415 RESID 371 (W): C 171.613 171.613 173.616 -2.003 RESID 371 (W): CA 59.719 59.719 56.203 3.516 RESID 371 (W): CB 31.138 31.138 30.687 0.451 RESID 371 (W): H 9.168 9.168 7.797 1.371 RESID 372 (Y): N 122.789 122.789 121.904 0.885 RESID 372 (Y): HA 5.233 5.233 4.207 1.026 RESID 372 (Y): C 173.878 173.878 174.953 -1.075 RESID 372 (Y): CA 54.847 54.847 55.775 -0.928 RESID 372 (Y): CB 41.441 41.441 40.586 0.855 RESID 372 (Y): H 6.917 6.917 7.709 -0.792 RESID 373 (C): N 127.559 127.559 119.848 7.711 RESID 373 (C): HA 3.494 3.494 4.023 -0.529 RESID 373 (C): CA 57.469 57.469 56.031 1.438 RESID 373 (C): H 9.330 9.330 8.568 0.762 RESID 374 (P): C 178.009 178.009 178.465 -0.456 RESID 374 (P): CA 65.394 65.394 65.698 -0.304 RESID 374 (P): CB 32.145 32.145 31.912 0.234 RESID 375 (E): N 116.741 116.741 116.494 0.247 RESID 375 (E): HA 4.227 4.227 4.082 0.145 RESID 375 (E): C 177.139 177.139 178.658 -1.519 RESID 375 (E): CA 58.436 58.436 58.749 -0.313 RESID 375 (E): CB 30.814 30.814 28.464 2.350 RESID 375 (E): H 8.142 8.142 8.795 -0.653 RESID 376 (C): N 122.428 122.428 119.342 3.086 RESID 376 (C): HA 4.038 4.038 4.194 -0.156 RESID 376 (C): C 176.671 176.671 176.972 -0.301 RESID 376 (C): CA 62.516 62.516 62.205 0.311 RESID 376 (C): CB 31.207 31.207 26.346 4.861 RESID 376 (C): H 8.084 8.084 7.685 0.399 RESID 377 (R): N 117.649 117.649 117.481 0.168 RESID 377 (R): HA 3.930 3.930 4.076 -0.146 RESID 377 (R): C 175.223 175.223 175.647 -0.424 RESID 377 (R): CA 56.343 56.343 57.281 -0.938 RESID 377 (R): CB 30.723 30.723 30.464 0.259 RESID 377 (R): H 7.867 7.867 7.813 0.054 RESID 378 (N): N 119.704 119.704 115.474 4.230 RESID 378 (N): HA 4.695 4.695 4.418 0.277 RESID 378 (N): C 173.930 173.930 174.564 -0.634 RESID 378 (N): CA 53.133 53.133 53.734 -0.601 RESID 378 (N): CB 39.437 39.437 37.191 2.246 RESID 378 (N): H 8.216 8.216 7.731 0.485 N HA C CA CB H RESID 313 (P): ----- -0.101 0.269 -0.202 -0.699 ----- RESID 314 (S): 5.365 -0.073 -0.801 2.560 -0.692 2.811 RESID 315 (C): -0.965 0.253 1.112 -0.817 7.290 0.203 RESID 316 (K): 3.027 0.055 -1.033 -0.946 -0.127 0.347 RESID 317 (H): 3.877 -0.051 1.439 1.309 0.947 0.428 RESID 318 (C): -1.683 0.201 2.222 0.509 3.578 0.387 RESID 319 (K): -5.996 -0.318 -1.576 1.143 -3.106 -0.729 RESID 320 (D): -1.590 -0.202 0.217 -0.133 -1.117 1.006 RESID 321 (D): -1.370 -0.125 -0.173 -0.268 -1.031 -1.023 RESID 322 (V): 0.453 0.083 0.134 -1.456 -0.804 -0.342 RESID 323 (N): 0.202 0.067 -0.516 -0.905 0.689 0.134 RESID 324 (R): 2.108 0.062 1.434 -0.484 0.030 0.281 RESID 325 (L): -0.381 -0.023 1.174 0.449 -1.635 0.119 RESID 326 (C): -0.595 -0.451 -1.380 4.201 1.397 0.505 RESID 327 (R): 5.529 0.365 -2.265 -2.843 -0.904 0.306 RESID 328 (V): 5.800 0.218 -0.420 1.097 0.549 1.362 RESID 329 (C): 2.718 0.376 -0.948 -0.559 5.018 0.610 RESID 330 (A): 9.815 0.141 -0.925 -0.923 -0.759 -0.997 RESID 331 (C): -0.818 -1.120 2.026 1.000 1.006 -1.121 RESID 332 (H): 6.136 0.506 -1.097 -3.658 -1.137 0.655 RESID 333 (L): 6.536 -0.018 -0.216 -0.527 1.026 0.895 RESID 334 (C): -1.709 0.711 0.256 -2.014 5.608 -0.442 RESID 335 (G): 9.657 ----- -2.695 1.001 ----- 0.281 RESID 336 (G): 1.350 ----- -1.776 -0.761 ----- 1.604 RESID 337 (R): -1.782 0.591 3.073 -2.768 1.698 0.366 RESID 338 (Q): 1.187 -0.076 1.198 0.790 -2.004 1.584 RESID 339 (D): -5.910 0.278 ----- ----- 1.403 0.756 RESID 340 (P): ----- 0.000 -0.330 1.260 -1.744 ----- RESID 341 (D): -2.943 0.217 -0.558 -1.585 -0.447 0.543 RESID 342 (K): 0.284 0.114 -0.860 -1.209 1.809 0.616 RESID 343 (Q): 0.193 0.166 1.006 -1.769 -0.267 -0.258 RESID 344 (L): -1.513 -0.514 ----- -1.028 -0.199 -0.547 RESID 345 (M): -3.381 0.262 -0.377 -0.705 -3.599 -0.195 RESID 346 (C): 2.354 -0.020 1.649 0.797 4.154 0.509 RESID 347 (D): 1.541 0.178 -2.299 1.069 0.069 0.181 RESID 348 (E): 7.133 0.560 0.321 1.382 0.200 1.043 RESID 349 (C): 0.251 0.145 ----- ----- 1.507 1.115 RESID 350 (D): ----- -0.217 ----- 0.075 1.007 ----- RESID 351 (M): -0.211 -0.199 -1.076 -0.239 -0.913 0.486 RESID 352 (A): 0.817 0.238 1.221 -0.239 -0.103 0.529 RESID 353 (F): -1.062 0.296 0.097 -0.845 1.644 0.790 RESID 354 (H): 0.434 0.088 3.714 2.437 1.337 0.385 RESID 355 (I): -1.958 0.126 -0.465 2.414 -0.164 0.377 RESID 356 (Y): -6.985 0.286 1.332 -5.496 -2.035 -1.499 RESID 357 (C): 4.016 0.967 -1.320 3.671 4.613 0.638 RESID 358 (L): -0.133 -0.065 0.874 -1.220 1.310 -1.449 RESID 359 (D): 0.181 0.348 ----- -4.190 3.195 0.369 RESID 361 (P): ----- 0.265 -0.072 -1.837 1.020 ----- RESID 362 (L): 4.666 0.510 0.324 -1.555 2.991 0.188 RESID 363 (S): 1.249 0.225 -1.035 -1.317 0.346 0.699 RESID 364 (S): -2.771 0.148 -0.716 -2.830 1.240 -0.399 RESID 365 (V): 4.522 -0.451 ----- 2.939 0.471 0.860 RESID 366 (P): ----- 0.506 -1.985 -1.060 2.203 ----- RESID 367 (S): 4.717 0.229 -0.835 -1.570 1.818 0.729 RESID 368 (E): 1.734 0.143 -0.170 -0.368 0.769 1.151 RESID 369 (D): 4.582 -0.485 -0.730 5.182 -1.197 0.822 RESID 370 (E): -3.805 0.727 -0.298 -3.100 3.310 -0.744 RESID 371 (W): -2.900 -0.415 -2.003 3.516 0.451 1.371 RESID 372 (Y): 0.885 1.026 -1.075 -0.928 0.855 -0.792 RESID 373 (C): 7.711 -0.529 ----- 1.438 ----- 0.762 RESID 374 (P): ----- ----- -0.456 -0.304 0.234 ----- RESID 375 (E): 0.247 0.145 -1.519 -0.313 2.350 -0.653 RESID 376 (C): 3.086 -0.156 -0.301 0.311 4.861 0.399 RESID 377 (R): 0.168 -0.146 -0.424 -0.938 0.259 0.054 RESID 378 (N): 4.230 0.277 -0.634 -0.601 2.246 0.485 DATA CS_STAT_INFO N RMS: 3.771 ppm Count: 60 Average Difference: -1.104 +/- 3.637 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 68 Average Difference: -0.106 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.304 ppm Count: 58 Average Difference: 0.177 +/- 1.304 ppm DATA CS_STAT_INFO CA RMS: 1.945 ppm Count: 64 Average Difference: 0.219 +/- 1.948 ppm DATA CS_STAT_INFO CB RMS: 2.226 ppm Count: 62 Average Difference: -0.836 +/- 2.080 ppm DATA CS_STAT_INFO HN RMS: 0.837 ppm Count: 60 Average Difference: -0.300 +/- 0.788 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 109.449 0.836 RESID 312 (G): CA 44.523 44.523 44.406 0.117 RESID 312 (G): H 7.817 7.817 8.559 -0.742 RESID 313 (P): HA 4.415 4.415 4.420 -0.005 RESID 313 (P): C 176.854 176.854 176.443 0.411 RESID 313 (P): CA 62.562 62.562 63.326 -0.764 RESID 313 (P): CB 31.580 31.580 32.587 -1.007 RESID 314 (S): N 120.611 120.611 114.535 6.076 RESID 314 (S): HA 4.298 4.298 4.550 -0.252 RESID 314 (S): C 174.802 174.802 175.580 -0.778 RESID 314 (S): CA 60.521 60.521 57.434 3.087 RESID 314 (S): CB 63.330 63.330 64.221 -0.891 RESID 314 (S): H 10.420 10.420 7.823 2.597 RESID 315 (C): N 125.169 125.169 128.784 -3.615 RESID 315 (C): HA 4.701 4.701 4.499 0.202 RESID 315 (C): C 176.863 176.863 176.319 0.544 RESID 315 (C): CA 58.063 58.063 57.951 0.112 RESID 315 (C): CB 32.418 32.418 24.483 7.935 RESID 315 (C): H 9.167 9.167 9.100 0.067 RESID 316 (K): N 127.185 127.185 124.567 2.618 RESID 316 (K): HA 3.986 3.986 3.994 -0.008 RESID 316 (K): C 176.325 176.325 177.655 -1.330 RESID 316 (K): CA 57.907 57.907 58.930 -1.023 RESID 316 (K): CB 31.933 31.933 31.864 0.069 RESID 316 (K): H 8.968 8.968 8.529 0.439 RESID 317 (H): N 121.605 121.605 118.172 3.433 RESID 317 (H): HA 4.360 4.360 4.383 -0.023 RESID 317 (H): C 176.401 176.401 174.859 1.542 RESID 317 (H): CA 59.410 59.410 57.539 1.871 RESID 317 (H): CB 31.017 31.017 30.000 1.017 RESID 317 (H): H 8.874 8.874 8.212 0.662 RESID 318 (C): N 115.147 115.147 116.545 -1.398 RESID 318 (C): HA 4.843 4.843 4.583 0.260 RESID 318 (C): C 176.920 176.920 173.634 3.286 RESID 318 (C): CA 57.926 57.926 57.920 0.006 RESID 318 (C): CB 31.925 31.925 28.958 2.967 RESID 318 (C): H 8.086 8.086 7.674 0.412 RESID 319 (K): N 119.689 119.689 124.513 -4.824 RESID 319 (K): HA 3.883 3.883 4.257 -0.374 RESID 319 (K): C 174.683 174.683 176.341 -1.658 RESID 319 (K): CA 57.642 57.642 56.721 0.921 RESID 319 (K): CB 28.435 28.435 32.322 -3.887 RESID 319 (K): H 7.912 7.912 8.503 -0.591 RESID 320 (D): N 117.512 117.512 118.581 -1.069 RESID 320 (D): HA 4.201 4.201 4.381 -0.180 RESID 320 (D): C 174.868 174.868 174.520 0.348 RESID 320 (D): CA 54.471 54.471 54.673 -0.202 RESID 320 (D): CB 38.265 38.265 39.550 -1.285 RESID 320 (D): H 8.883 8.883 7.812 1.071 RESID 321 (D): N 118.725 118.725 121.222 -2.497 RESID 321 (D): HA 4.563 4.563 4.644 -0.081 RESID 321 (D): C 177.139 177.139 177.228 -0.089 RESID 321 (D): CA 53.378 53.378 53.573 -0.195 RESID 321 (D): CB 40.659 40.659 41.817 -1.158 RESID 321 (D): H 7.241 7.241 8.261 -1.020 RESID 322 (V): N 122.060 122.060 123.708 -1.648 RESID 322 (V): HA 3.882 3.882 3.808 0.074 RESID 322 (V): C 176.673 176.673 176.503 0.170 RESID 322 (V): CA 63.887 63.887 64.802 -0.915 RESID 322 (V): CB 31.268 31.268 31.936 -0.669 RESID 322 (V): H 8.059 8.059 8.247 -0.188 RESID 323 (N): N 117.724 117.724 116.339 1.385 RESID 323 (N): HA 4.708 4.708 4.641 0.067 RESID 323 (N): C 174.691 174.691 175.182 -0.491 RESID 323 (N): CA 53.828 53.828 54.306 -0.478 RESID 323 (N): CB 39.210 39.210 38.780 0.430 RESID 323 (N): H 8.507 8.507 8.177 0.330 RESID 324 (R): N 119.992 119.992 118.830 1.162 RESID 324 (R): HA 4.628 4.628 4.472 0.156 RESID 324 (R): C 175.853 175.853 174.406 1.447 RESID 324 (R): CA 54.539 54.539 55.129 -0.590 RESID 324 (R): CB 32.345 32.345 32.120 0.225 RESID 324 (R): H 7.961 7.961 7.537 0.424 RESID 325 (L): N 123.936 123.936 123.914 0.022 RESID 325 (L): HA 4.429 4.429 4.529 -0.100 RESID 325 (L): C 177.619 177.619 176.513 1.106 RESID 325 (L): CA 54.733 54.733 54.199 0.534 RESID 325 (L): CB 42.503 42.503 44.210 -1.707 RESID 325 (L): H 8.450 8.450 8.322 0.128 RESID 326 (C): N 123.654 123.654 124.715 -1.061 RESID 326 (C): HA 4.452 4.452 4.894 -0.442 RESID 326 (C): C 174.465 174.465 175.434 -0.969 RESID 326 (C): CA 60.451 60.451 56.634 3.817 RESID 326 (C): CB 32.704 32.704 31.102 1.602 RESID 326 (C): H 9.287 9.287 8.709 0.578 RESID 327 (R): N 126.783 126.783 121.894 4.889 RESID 327 (R): HA 4.590 4.590 4.169 0.421 RESID 327 (R): C 175.080 175.080 177.980 -2.900 RESID 327 (R): CA 56.306 56.306 58.906 -2.600 RESID 327 (R): CB 29.088 29.088 30.065 -0.977 RESID 327 (R): H 8.884 8.884 8.611 0.273 RESID 328 (V): N 122.803 122.803 119.374 3.429 RESID 328 (V): HA 4.120 4.120 3.838 0.282 RESID 328 (V): C 176.606 176.606 176.872 -0.266 RESID 328 (V): CA 65.689 65.689 65.712 -0.023 RESID 328 (V): CB 32.255 32.255 31.947 0.308 RESID 328 (V): H 9.057 9.057 7.815 1.242 RESID 329 (C): N 117.585 117.585 113.702 3.883 RESID 329 (C): HA 4.963 4.963 4.530 0.433 RESID 329 (C): C 174.506 174.506 174.379 0.127 RESID 329 (C): CA 58.198 58.198 58.179 0.019 RESID 329 (C): CB 31.534 31.534 25.303 6.231 RESID 329 (C): H 8.360 8.360 7.767 0.593 RESID 330 (A): N 130.535 130.535 120.829 9.706 RESID 330 (A): HA 4.570 4.570 4.492 0.078 RESID 330 (A): C 174.982 174.982 175.463 -0.481 RESID 330 (A): CA 50.436 50.436 51.475 -1.039 RESID 330 (A): CB 19.294 19.294 19.698 -0.404 RESID 330 (A): H 7.056 7.056 7.233 -0.177 RESID 331 (C): N 118.433 118.433 118.840 -0.407 RESID 331 (C): HA 3.599 3.599 4.617 -1.018 RESID 331 (C): C 177.945 177.945 176.029 1.916 RESID 331 (C): CA 60.060 60.060 59.497 0.563 RESID 331 (C): CB 30.473 30.473 29.742 0.731 RESID 331 (C): H 7.091 7.091 8.414 -1.323 RESID 332 (H): N 127.771 127.771 122.117 5.654 RESID 332 (H): HA 4.765 4.765 4.236 0.529 RESID 332 (H): C 174.374 174.374 175.506 -1.132 RESID 332 (H): CA 56.249 56.249 59.666 -3.417 RESID 332 (H): CB 29.003 29.003 29.919 -0.916 RESID 332 (H): H 9.757 9.757 9.011 0.746 RESID 333 (L): N 117.836 117.836 115.062 2.774 RESID 333 (L): HA 4.585 4.585 4.372 0.213 RESID 333 (L): C 177.642 177.642 177.762 -0.120 RESID 333 (L): CA 55.702 55.702 55.916 -0.214 RESID 333 (L): CB 42.993 42.993 42.424 0.569 RESID 333 (L): H 8.802 8.802 7.679 1.123 RESID 334 (C): N 118.297 118.297 118.706 -0.409 RESID 334 (C): HA 5.077 5.077 4.342 0.735 RESID 334 (C): C 176.751 176.751 176.057 0.694 RESID 334 (C): CA 58.842 58.842 61.292 -2.450 RESID 334 (C): CB 32.434 32.434 27.284 5.150 RESID 334 (C): H 8.331 8.331 7.920 0.411 RESID 335 (G): N 115.884 115.884 106.894 8.990 RESID 335 (G): C 172.074 172.074 173.774 -1.700 RESID 335 (G): CA 45.752 45.752 45.585 0.167 RESID 335 (G): H 8.620 8.620 8.438 0.182 RESID 336 (G): N 111.245 111.245 106.403 4.842 RESID 336 (G): C 174.098 174.098 174.180 -0.082 RESID 336 (G): CA 45.070 45.070 43.446 1.624 RESID 336 (G): H 9.584 9.584 7.876 1.708 RESID 337 (R): N 118.756 118.756 119.991 -1.235 RESID 337 (R): HA 4.413 4.413 4.311 0.102 RESID 337 (R): C 177.621 177.621 175.897 1.724 RESID 337 (R): CA 55.378 55.378 56.040 -0.662 RESID 337 (R): CB 31.238 31.238 30.779 0.459 RESID 337 (R): H 8.831 8.831 8.541 0.290 RESID 338 (Q): N 120.886 120.886 119.992 0.894 RESID 338 (Q): HA 4.363 4.363 4.192 0.171 RESID 338 (Q): C 176.249 176.249 175.219 1.030 RESID 338 (Q): CA 55.665 55.665 56.170 -0.505 RESID 338 (Q): CB 27.891 27.891 29.015 -1.124 RESID 338 (Q): H 9.579 9.579 7.797 1.782 RESID 339 (D): N 117.642 117.642 118.236 -0.594 RESID 339 (D): HA 4.636 4.636 4.262 0.374 RESID 339 (D): CB 41.238 41.238 38.930 2.308 RESID 339 (D): H 9.693 9.693 8.638 1.055 RESID 340 (P): HA 4.140 4.140 4.230 -0.090 RESID 340 (P): C 177.556 177.556 176.314 1.242 RESID 340 (P): CA 65.903 65.903 64.896 1.007 RESID 340 (P): CB 30.065 30.065 31.597 -1.532 RESID 341 (D): N 114.662 114.662 113.248 1.414 RESID 341 (D): HA 4.614 4.614 4.548 0.066 RESID 341 (D): C 176.392 176.392 176.724 -0.332 RESID 341 (D): CA 54.520 54.520 54.308 0.212 RESID 341 (D): CB 39.193 39.193 39.624 -0.431 RESID 341 (D): H 9.202 9.202 8.592 0.610 RESID 342 (K): N 117.738 117.738 117.988 -0.250 RESID 342 (K): HA 4.382 4.382 4.316 0.066 RESID 342 (K): C 174.980 174.980 176.664 -1.684 RESID 342 (K): CA 54.594 54.594 56.625 -2.031 RESID 342 (K): CB 33.805 33.805 33.554 0.251 RESID 342 (K): H 8.116 8.116 7.294 0.822 RESID 343 (Q): N 119.246 119.246 119.303 -0.057 RESID 343 (Q): HA 4.493 4.493 4.376 0.117 RESID 343 (Q): C 176.159 176.159 175.101 1.058 RESID 343 (Q): CA 53.540 53.540 55.268 -1.728 RESID 343 (Q): CB 29.296 29.296 29.781 -0.485 RESID 343 (Q): H 7.132 7.132 7.482 -0.350 RESID 344 (L): N 125.242 125.242 125.675 -0.433 RESID 344 (L): HA 4.296 4.296 4.762 -0.466 RESID 344 (L): CA 53.487 53.487 54.054 -0.567 RESID 344 (L): CB 44.468 44.468 45.510 -1.042 RESID 344 (L): H 8.226 8.226 8.692 -0.466 RESID 345 (M): N 118.991 118.991 124.438 -5.447 RESID 345 (M): HA 5.427 5.427 4.962 0.465 RESID 345 (M): C 175.081 175.081 175.206 -0.125 RESID 345 (M): CA 53.093 53.093 54.020 -0.927 RESID 345 (M): CB 32.895 32.895 35.227 -2.332 RESID 345 (M): H 8.116 8.116 8.298 -0.182 RESID 346 (C): N 124.820 124.820 127.244 -2.424 RESID 346 (C): HA 4.757 4.757 4.667 0.090 RESID 346 (C): C 177.970 177.970 175.274 2.696 RESID 346 (C): CA 59.850 59.850 58.858 0.992 RESID 346 (C): CB 32.364 32.364 28.416 3.948 RESID 346 (C): H 9.099 9.099 8.261 0.838 RESID 347 (D): N 129.475 129.475 127.093 2.382 RESID 347 (D): HA 4.620 4.620 4.427 0.193 RESID 347 (D): C 174.931 174.931 176.986 -2.055 RESID 347 (D): CA 57.814 57.814 56.908 0.906 RESID 347 (D): CB 40.994 40.994 40.924 0.070 RESID 347 (D): H 9.178 9.178 8.747 0.431 RESID 348 (E): N 124.114 124.114 116.676 7.438 RESID 348 (E): HA 4.869 4.869 4.268 0.601 RESID 348 (E): C 176.511 176.511 176.330 0.181 RESID 348 (E): CA 58.534 58.534 57.621 0.913 RESID 348 (E): CB 30.489 30.489 30.434 0.055 RESID 348 (E): H 9.609 9.609 8.063 1.546 RESID 349 (C): N 118.871 118.871 119.130 -0.259 RESID 349 (C): HA 4.804 4.804 4.646 0.158 RESID 349 (C): CB 32.123 32.123 29.402 2.721 RESID 349 (C): H 8.537 8.537 7.584 0.953 RESID 350 (D): HA 4.463 4.463 4.497 -0.034 RESID 350 (D): CA 55.030 55.030 55.280 -0.250 RESID 350 (D): CB 41.492 41.492 40.277 1.215 RESID 351 (M): N 117.052 117.052 116.788 0.264 RESID 351 (M): HA 4.521 4.521 4.740 -0.219 RESID 351 (M): C 173.531 173.531 174.422 -0.891 RESID 351 (M): CA 54.766 54.766 54.812 -0.046 RESID 351 (M): CB 34.622 34.622 36.259 -1.637 RESID 351 (M): H 8.096 8.096 7.443 0.653 RESID 352 (A): N 123.002 123.002 122.242 0.760 RESID 352 (A): HA 5.428 5.428 4.922 0.506 RESID 352 (A): C 177.418 177.418 175.938 1.480 RESID 352 (A): CA 50.034 50.034 50.194 -0.160 RESID 352 (A): CB 21.772 21.772 21.871 -0.099 RESID 352 (A): H 8.544 8.544 7.986 0.558 RESID 353 (F): N 116.022 116.022 117.188 -1.166 RESID 353 (F): HA 5.152 5.152 4.790 0.362 RESID 353 (F): C 176.914 176.914 176.572 0.342 RESID 353 (F): CA 56.418 56.418 57.088 -0.670 RESID 353 (F): CB 43.159 43.159 41.425 1.734 RESID 353 (F): H 9.096 9.096 8.115 0.981 RESID 354 (H): N 124.101 124.101 124.208 -0.107 RESID 354 (H): HA 4.640 4.640 4.566 0.074 RESID 354 (H): C 180.369 180.369 176.964 3.405 RESID 354 (H): CA 58.792 58.792 56.044 2.748 RESID 354 (H): CB 31.074 31.074 29.572 1.502 RESID 354 (H): H 9.411 9.411 9.134 0.277 RESID 355 (I): N 115.009 115.009 121.032 -6.023 RESID 355 (I): HA 3.940 3.940 3.633 0.307 RESID 355 (I): C 175.470 175.470 176.172 -0.702 RESID 355 (I): CA 65.585 65.585 64.445 1.139 RESID 355 (I): CB 36.300 36.300 37.977 -1.677 RESID 355 (I): H 8.608 8.608 8.055 0.553 RESID 356 (Y): N 110.679 110.679 118.950 -8.271 RESID 356 (Y): HA 4.803 4.803 4.242 0.561 RESID 356 (Y): C 177.068 177.068 176.858 0.210 RESID 356 (Y): CA 54.982 54.982 62.060 -7.078 RESID 356 (Y): CB 36.755 36.755 38.230 -1.476 RESID 356 (Y): H 6.124 6.124 8.230 -2.106 RESID 357 (C): N 121.562 121.562 117.175 4.387 RESID 357 (C): HA 4.521 4.521 4.047 0.474 RESID 357 (C): C 174.859 174.859 176.222 -1.363 RESID 357 (C): CA 62.320 62.320 60.276 2.044 RESID 357 (C): CB 30.913 30.913 26.456 4.457 RESID 357 (C): H 7.611 7.611 7.926 -0.315 RESID 358 (L): N 119.045 119.045 119.387 -0.342 RESID 358 (L): HA 4.021 4.021 4.224 -0.203 RESID 358 (L): C 178.009 178.009 176.524 1.485 RESID 358 (L): CA 55.269 55.269 56.747 -1.478 RESID 358 (L): CB 43.900 43.900 42.886 1.014 RESID 358 (L): H 6.411 6.411 8.279 -1.868 RESID 359 (D): N 117.081 117.081 117.635 -0.554 RESID 359 (D): HA 4.883 4.883 4.512 0.371 RESID 359 (D): CA 50.148 50.148 54.302 -4.154 RESID 359 (D): CB 43.474 43.474 39.715 3.759 RESID 359 (D): H 8.156 8.156 7.659 0.497 RESID 361 (P): HA 4.468 4.468 4.243 0.225 RESID 361 (P): C 177.756 177.756 176.738 1.018 RESID 361 (P): CA 63.126 63.126 63.957 -0.831 RESID 361 (P): CB 32.529 32.529 31.837 0.692 RESID 362 (L): N 120.920 120.920 119.201 1.719 RESID 362 (L): HA 4.758 4.758 4.254 0.504 RESID 362 (L): C 177.381 177.381 176.438 0.943 RESID 362 (L): CA 53.240 53.240 55.059 -1.819 RESID 362 (L): CB 43.893 43.893 42.544 1.349 RESID 362 (L): H 7.819 7.819 7.556 0.263 RESID 363 (S): N 115.231 115.231 116.024 -0.793 RESID 363 (S): HA 4.367 4.367 4.704 -0.337 RESID 363 (S): C 174.081 174.081 173.534 0.547 RESID 363 (S): CA 59.311 59.311 58.199 1.112 RESID 363 (S): CB 63.714 63.714 63.771 -0.057 RESID 363 (S): H 8.914 8.914 8.398 0.516 RESID 364 (S): N 112.875 112.875 115.676 -2.801 RESID 364 (S): HA 4.455 4.455 4.588 -0.133 RESID 364 (S): C 173.006 173.006 172.599 0.407 RESID 364 (S): CA 56.612 56.612 57.613 -1.001 RESID 364 (S): CB 65.059 65.059 64.083 0.976 RESID 364 (S): H 7.479 7.479 7.726 -0.247 RESID 365 (V): N 123.167 123.167 125.510 -2.343 RESID 365 (V): HA 3.865 3.865 4.287 -0.422 RESID 365 (V): CA 61.284 61.284 59.939 1.345 RESID 365 (V): CB 32.126 32.126 33.001 -0.875 RESID 365 (V): H 8.728 8.728 8.327 0.401 RESID 366 (P): HA 4.407 4.407 4.391 0.016 RESID 366 (P): C 175.813 175.813 177.317 -1.504 RESID 366 (P): CA 63.409 63.409 63.478 -0.069 RESID 366 (P): CB 32.350 32.350 31.079 1.270 RESID 367 (S): N 116.072 116.072 113.118 2.954 RESID 367 (S): HA 4.412 4.412 4.223 0.189 RESID 367 (S): C 174.797 174.797 175.481 -0.684 RESID 367 (S): CA 58.597 58.597 59.871 -1.274 RESID 367 (S): CB 64.443 64.443 62.806 1.637 RESID 367 (S): H 8.670 8.670 7.948 0.722 RESID 368 (E): N 122.594 122.594 120.017 2.577 RESID 368 (E): HA 4.175 4.175 4.084 0.091 RESID 368 (E): C 176.420 176.420 176.918 -0.498 RESID 368 (E): CA 57.835 57.835 58.104 -0.269 RESID 368 (E): CB 30.845 30.845 29.954 0.891 RESID 368 (E): H 8.745 8.745 7.737 1.008 RESID 369 (D): N 120.677 120.677 117.934 2.743 RESID 369 (D): HA 4.330 4.330 4.974 -0.644 RESID 369 (D): C 174.213 174.213 174.844 -0.631 RESID 369 (D): CA 57.221 57.221 52.649 4.572 RESID 369 (D): CB 41.352 41.352 43.763 -2.411 RESID 369 (D): H 8.630 8.630 7.842 0.788 RESID 370 (E): N 115.529 115.529 120.690 -5.161 RESID 370 (E): HA 4.846 4.846 4.116 0.730 RESID 370 (E): C 175.061 175.061 175.412 -0.351 RESID 370 (E): CA 54.365 54.365 57.209 -2.844 RESID 370 (E): CB 32.333 32.333 29.031 3.302 RESID 370 (E): H 7.837 7.837 8.679 -0.842 RESID 371 (W): N 123.853 123.853 126.489 -2.636 RESID 371 (W): HA 4.312 4.312 4.757 -0.445 RESID 371 (W): C 171.613 171.613 173.316 -1.703 RESID 371 (W): CA 59.719 59.719 55.699 4.020 RESID 371 (W): CB 31.138 31.138 30.370 0.768 RESID 371 (W): H 9.168 9.168 7.825 1.343 RESID 372 (Y): N 122.789 122.789 120.297 2.492 RESID 372 (Y): HA 5.233 5.233 4.280 0.953 RESID 372 (Y): C 173.878 173.878 175.571 -1.693 RESID 372 (Y): CA 54.847 54.847 55.448 -0.601 RESID 372 (Y): CB 41.441 41.441 40.936 0.505 RESID 372 (Y): H 6.917 6.917 7.940 -1.023 RESID 373 (C): N 127.559 127.559 121.287 6.272 RESID 373 (C): HA 3.494 3.494 3.886 -0.392 RESID 373 (C): CA 57.469 57.469 58.862 -1.393 RESID 373 (C): H 9.330 9.330 8.923 0.407 RESID 374 (P): C 178.009 178.009 178.261 -0.252 RESID 374 (P): CA 65.394 65.394 65.983 -0.589 RESID 374 (P): CB 32.145 32.145 31.886 0.259 RESID 375 (E): N 116.741 116.741 115.999 0.742 RESID 375 (E): HA 4.227 4.227 4.070 0.157 RESID 375 (E): C 177.139 177.139 178.671 -1.532 RESID 375 (E): CA 58.436 58.436 59.019 -0.583 RESID 375 (E): CB 30.814 30.814 28.584 2.230 RESID 375 (E): H 8.142 8.142 8.774 -0.632 RESID 376 (C): N 122.428 122.428 119.569 2.859 RESID 376 (C): HA 4.038 4.038 4.242 -0.204 RESID 376 (C): C 176.671 176.671 176.915 -0.244 RESID 376 (C): CA 62.516 62.516 61.078 1.438 RESID 376 (C): CB 31.207 31.207 25.913 5.294 RESID 376 (C): H 8.084 8.084 7.621 0.463 RESID 377 (R): N 117.649 117.649 117.693 -0.044 RESID 377 (R): HA 3.930 3.930 4.080 -0.150 RESID 377 (R): C 175.223 175.223 175.915 -0.692 RESID 377 (R): CA 56.343 56.343 57.328 -0.985 RESID 377 (R): CB 30.723 30.723 30.480 0.243 RESID 377 (R): H 7.867 7.867 7.990 -0.123 RESID 378 (N): N 119.704 119.704 115.789 3.915 RESID 378 (N): HA 4.695 4.695 4.430 0.265 RESID 378 (N): C 173.930 173.930 174.450 -0.520 RESID 378 (N): CA 53.133 53.133 53.834 -0.701 RESID 378 (N): CB 39.437 39.437 36.977 2.460 RESID 378 (N): H 8.216 8.216 7.915 0.301 N HA C CA CB H RESID 313 (P): ----- -0.005 0.411 -0.764 -1.007 ----- RESID 314 (S): 6.076 -0.252 -0.778 3.087 -0.891 2.597 RESID 315 (C): -3.615 0.202 0.544 0.112 7.935 0.067 RESID 316 (K): 2.618 -0.008 -1.330 -1.023 0.069 0.439 RESID 317 (H): 3.433 -0.023 1.542 1.871 1.017 0.662 RESID 318 (C): -1.398 0.260 3.286 0.006 2.967 0.412 RESID 319 (K): -4.824 -0.374 -1.658 0.921 -3.887 -0.591 RESID 320 (D): -1.069 -0.180 0.348 -0.202 -1.285 1.071 RESID 321 (D): -2.497 -0.081 -0.089 -0.195 -1.158 -1.020 RESID 322 (V): -1.648 0.074 0.170 -0.915 -0.669 -0.188 RESID 323 (N): 1.385 0.067 -0.491 -0.478 0.430 0.330 RESID 324 (R): 1.162 0.156 1.447 -0.590 0.225 0.424 RESID 325 (L): 0.022 -0.100 1.106 0.534 -1.707 0.128 RESID 326 (C): -1.061 -0.442 -0.969 3.817 1.602 0.578 RESID 327 (R): 4.889 0.421 -2.900 -2.600 -0.977 0.273 RESID 328 (V): 3.429 0.282 -0.266 -0.023 0.308 1.242 RESID 329 (C): 3.883 0.433 0.127 0.019 6.231 0.593 RESID 330 (A): 9.706 0.078 -0.481 -1.039 -0.404 -0.177 RESID 331 (C): -0.407 -1.018 1.916 0.563 0.731 -1.323 RESID 332 (H): 5.654 0.529 -1.132 -3.417 -0.916 0.746 RESID 333 (L): 2.774 0.213 -0.120 -0.214 0.569 1.123 RESID 334 (C): -0.409 0.735 0.694 -2.450 5.150 0.411 RESID 335 (G): 8.990 ----- -1.700 0.167 ----- 0.182 RESID 336 (G): 4.842 ----- -0.082 1.624 ----- 1.708 RESID 337 (R): -1.235 0.102 1.724 -0.662 0.459 0.290 RESID 338 (Q): 0.894 0.171 1.030 -0.505 -1.124 1.782 RESID 339 (D): -0.594 0.374 ----- ----- 2.308 1.055 RESID 340 (P): ----- -0.090 1.242 1.007 -1.532 ----- RESID 341 (D): 1.414 0.066 -0.332 0.212 -0.431 0.610 RESID 342 (K): -0.250 0.066 -1.684 -2.031 0.251 0.822 RESID 343 (Q): -0.057 0.117 1.058 -1.728 -0.485 -0.350 RESID 344 (L): -0.433 -0.466 ----- -0.567 -1.042 -0.466 RESID 345 (M): -5.447 0.465 -0.125 -0.927 -2.332 -0.182 RESID 346 (C): -2.424 0.090 2.696 0.992 3.948 0.838 RESID 347 (D): 2.382 0.193 -2.055 0.906 0.070 0.431 RESID 348 (E): 7.438 0.601 0.181 0.913 0.055 1.546 RESID 349 (C): -0.259 0.158 ----- ----- 2.721 0.953 RESID 350 (D): ----- -0.034 ----- -0.250 1.215 ----- RESID 351 (M): 0.264 -0.219 -0.891 -0.046 -1.637 0.653 RESID 352 (A): 0.760 0.506 1.480 -0.160 -0.099 0.558 RESID 353 (F): -1.166 0.362 0.342 -0.670 1.734 0.981 RESID 354 (H): -0.107 0.074 3.405 2.748 1.502 0.277 RESID 355 (I): -6.023 0.307 -0.702 1.139 -1.677 0.553 RESID 356 (Y): -8.271 0.561 0.210 -7.078 -1.476 -2.106 RESID 357 (C): 4.387 0.474 -1.363 2.044 4.457 -0.315 RESID 358 (L): -0.342 -0.203 1.485 -1.478 1.014 -1.868 RESID 359 (D): -0.554 0.371 ----- -4.154 3.759 0.497 RESID 361 (P): ----- 0.225 1.018 -0.831 0.692 ----- RESID 362 (L): 1.719 0.504 0.943 -1.819 1.349 0.263 RESID 363 (S): -0.793 -0.337 0.547 1.112 -0.057 0.516 RESID 364 (S): -2.801 -0.133 0.407 -1.001 0.976 -0.247 RESID 365 (V): -2.343 -0.422 ----- 1.345 -0.875 0.401 RESID 366 (P): ----- 0.016 -1.504 -0.069 1.270 ----- RESID 367 (S): 2.954 0.189 -0.684 -1.274 1.637 0.722 RESID 368 (E): 2.577 0.091 -0.498 -0.269 0.891 1.008 RESID 369 (D): 2.743 -0.644 -0.631 4.572 -2.411 0.788 RESID 370 (E): -5.161 0.730 -0.351 -2.844 3.302 -0.842 RESID 371 (W): -2.636 -0.445 -1.703 4.020 0.768 1.343 RESID 372 (Y): 2.492 0.953 -1.693 -0.601 0.505 -1.023 RESID 373 (C): 6.272 -0.392 ----- -1.393 ----- 0.407 RESID 374 (P): ----- ----- -0.252 -0.589 0.259 ----- RESID 375 (E): 0.742 0.157 -1.532 -0.583 2.230 -0.632 RESID 376 (C): 2.859 -0.204 -0.244 1.438 5.294 0.463 RESID 377 (R): -0.044 -0.150 -0.692 -0.985 0.243 -0.123 RESID 378 (N): 3.915 0.265 -0.520 -0.701 2.460 0.301 DATA CS_STAT_INFO N RMS: 3.580 ppm Count: 60 Average Difference: -0.761 +/- 3.528 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 68 Average Difference: -0.069 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.285 ppm Count: 58 Average Difference: 0.002 +/- 1.297 ppm DATA CS_STAT_INFO CA RMS: 1.844 ppm Count: 64 Average Difference: 0.185 +/- 1.849 ppm DATA CS_STAT_INFO CB RMS: 2.277 ppm Count: 62 Average Difference: -0.718 +/- 2.179 ppm DATA CS_STAT_INFO HN RMS: 0.890 ppm Count: 60 Average Difference: -0.314 +/- 0.839 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 111.271 -0.986 RESID 312 (G): CA 44.523 44.523 44.482 0.041 RESID 312 (G): H 7.817 7.817 7.893 -0.076 RESID 313 (P): HA 4.415 4.415 4.483 -0.068 RESID 313 (P): C 176.854 176.854 176.480 0.374 RESID 313 (P): CA 62.562 62.562 63.294 -0.732 RESID 313 (P): CB 31.580 31.580 32.048 -0.468 RESID 314 (S): N 120.611 120.611 115.124 5.487 RESID 314 (S): HA 4.298 4.298 4.228 0.070 RESID 314 (S): C 174.802 174.802 174.731 0.071 RESID 314 (S): CA 60.521 60.521 59.324 1.197 RESID 314 (S): CB 63.330 63.330 63.782 -0.452 RESID 314 (S): H 10.420 10.420 7.766 2.654 RESID 315 (C): N 125.169 125.169 124.916 0.253 RESID 315 (C): HA 4.701 4.701 4.231 0.470 RESID 315 (C): C 176.863 176.863 175.935 0.928 RESID 315 (C): CA 58.063 58.063 59.747 -1.684 RESID 315 (C): CB 32.418 32.418 25.846 6.572 RESID 315 (C): H 9.167 9.167 9.202 -0.035 RESID 316 (K): N 127.185 127.185 120.776 6.409 RESID 316 (K): HA 3.986 3.986 3.940 0.046 RESID 316 (K): C 176.325 176.325 177.078 -0.753 RESID 316 (K): CA 57.907 57.907 58.395 -0.488 RESID 316 (K): CB 31.933 31.933 32.162 -0.229 RESID 316 (K): H 8.968 8.968 8.387 0.581 RESID 317 (H): N 121.605 121.605 118.423 3.182 RESID 317 (H): HA 4.360 4.360 4.421 -0.061 RESID 317 (H): C 176.401 176.401 174.792 1.609 RESID 317 (H): CA 59.410 59.410 57.580 1.830 RESID 317 (H): CB 31.017 31.017 30.048 0.969 RESID 317 (H): H 8.874 8.874 8.056 0.818 RESID 318 (C): N 115.147 115.147 117.469 -2.322 RESID 318 (C): HA 4.843 4.843 4.637 0.206 RESID 318 (C): C 176.920 176.920 175.034 1.886 RESID 318 (C): CA 57.926 57.926 57.420 0.506 RESID 318 (C): CB 31.925 31.925 27.346 4.579 RESID 318 (C): H 8.086 8.086 7.723 0.363 RESID 319 (K): N 119.689 119.689 126.810 -7.121 RESID 319 (K): HA 3.883 3.883 4.145 -0.262 RESID 319 (K): C 174.683 174.683 176.283 -1.600 RESID 319 (K): CA 57.642 57.642 57.078 0.564 RESID 319 (K): CB 28.435 28.435 32.021 -3.586 RESID 319 (K): H 7.912 7.912 8.731 -0.819 RESID 320 (D): N 117.512 117.512 118.612 -1.100 RESID 320 (D): HA 4.201 4.201 4.399 -0.198 RESID 320 (D): C 174.868 174.868 174.732 0.136 RESID 320 (D): CA 54.471 54.471 54.764 -0.293 RESID 320 (D): CB 38.265 38.265 39.250 -0.985 RESID 320 (D): H 8.883 8.883 7.912 0.971 RESID 321 (D): N 118.725 118.725 118.832 -0.107 RESID 321 (D): HA 4.563 4.563 4.601 -0.038 RESID 321 (D): C 177.139 177.139 176.932 0.207 RESID 321 (D): CA 53.378 53.378 54.001 -0.623 RESID 321 (D): CB 40.659 40.659 41.674 -1.015 RESID 321 (D): H 7.241 7.241 8.239 -0.998 RESID 322 (V): N 122.060 122.060 122.698 -0.638 RESID 322 (V): HA 3.882 3.882 3.853 0.029 RESID 322 (V): C 176.673 176.673 176.794 -0.121 RESID 322 (V): CA 63.887 63.887 64.338 -0.451 RESID 322 (V): CB 31.268 31.268 32.084 -0.816 RESID 322 (V): H 8.059 8.059 8.277 -0.218 RESID 323 (N): N 117.724 117.724 115.080 2.644 RESID 323 (N): HA 4.708 4.708 4.770 -0.062 RESID 323 (N): C 174.691 174.691 174.866 -0.175 RESID 323 (N): CA 53.828 53.828 53.062 0.766 RESID 323 (N): CB 39.210 39.210 38.462 0.748 RESID 323 (N): H 8.507 8.507 8.178 0.329 RESID 324 (R): N 119.992 119.992 120.249 -0.257 RESID 324 (R): HA 4.628 4.628 4.416 0.212 RESID 324 (R): C 175.853 175.853 173.958 1.895 RESID 324 (R): CA 54.539 54.539 55.837 -1.298 RESID 324 (R): CB 32.345 32.345 32.132 0.213 RESID 324 (R): H 7.961 7.961 7.165 0.796 RESID 325 (L): N 123.936 123.936 125.666 -1.730 RESID 325 (L): HA 4.429 4.429 4.526 -0.097 RESID 325 (L): C 177.619 177.619 177.217 0.402 RESID 325 (L): CA 54.733 54.733 54.054 0.679 RESID 325 (L): CB 42.503 42.503 44.058 -1.555 RESID 325 (L): H 8.450 8.450 8.347 0.103 RESID 326 (C): N 123.654 123.654 121.946 1.708 RESID 326 (C): HA 4.452 4.452 4.779 -0.327 RESID 326 (C): C 174.465 174.465 174.688 -0.223 RESID 326 (C): CA 60.451 60.451 57.301 3.150 RESID 326 (C): CB 32.704 32.704 30.121 2.583 RESID 326 (C): H 9.287 9.287 8.866 0.421 RESID 327 (R): N 126.783 126.783 118.825 7.958 RESID 327 (R): HA 4.590 4.590 4.743 -0.153 RESID 327 (R): C 175.080 175.080 177.505 -2.425 RESID 327 (R): CA 56.306 56.306 56.963 -0.657 RESID 327 (R): CB 29.088 29.088 30.532 -1.444 RESID 327 (R): H 8.884 8.884 8.430 0.454 RESID 328 (V): N 122.803 122.803 120.725 2.078 RESID 328 (V): HA 4.120 4.120 3.790 0.330 RESID 328 (V): C 176.606 176.606 176.980 -0.374 RESID 328 (V): CA 65.689 65.689 66.332 -0.643 RESID 328 (V): CB 32.255 32.255 32.335 -0.080 RESID 328 (V): H 9.057 9.057 7.877 1.180 RESID 329 (C): N 117.585 117.585 112.711 4.874 RESID 329 (C): HA 4.963 4.963 4.881 0.082 RESID 329 (C): C 174.506 174.506 175.539 -1.033 RESID 329 (C): CA 58.198 58.198 57.237 0.961 RESID 329 (C): CB 31.534 31.534 25.597 5.937 RESID 329 (C): H 8.360 8.360 7.546 0.814 RESID 330 (A): N 130.535 130.535 123.373 7.162 RESID 330 (A): HA 4.570 4.570 4.581 -0.011 RESID 330 (A): C 174.982 174.982 176.476 -1.494 RESID 330 (A): CA 50.436 50.436 52.365 -1.929 RESID 330 (A): CB 19.294 19.294 20.265 -0.971 RESID 330 (A): H 7.056 7.056 7.859 -0.803 RESID 331 (C): N 118.433 118.433 115.638 2.795 RESID 331 (C): HA 3.599 3.599 4.749 -1.150 RESID 331 (C): C 177.945 177.945 174.063 3.882 RESID 331 (C): CA 60.060 60.060 58.749 1.311 RESID 331 (C): CB 30.473 30.473 30.470 0.003 RESID 331 (C): H 7.091 7.091 8.103 -1.012 RESID 332 (H): N 127.771 127.771 121.790 5.981 RESID 332 (H): HA 4.765 4.765 4.305 0.460 RESID 332 (H): C 174.374 174.374 174.651 -0.277 RESID 332 (H): CA 56.249 56.249 58.993 -2.744 RESID 332 (H): CB 29.003 29.003 30.229 -1.226 RESID 332 (H): H 9.757 9.757 8.777 0.980 RESID 333 (L): N 117.836 117.836 113.318 4.518 RESID 333 (L): HA 4.585 4.585 4.443 0.142 RESID 333 (L): C 177.642 177.642 175.888 1.754 RESID 333 (L): CA 55.702 55.702 54.786 0.916 RESID 333 (L): CB 42.993 42.993 44.212 -1.219 RESID 333 (L): H 8.802 8.802 7.451 1.351 RESID 334 (C): N 118.297 118.297 120.125 -1.828 RESID 334 (C): HA 5.077 5.077 4.603 0.474 RESID 334 (C): C 176.751 176.751 175.888 0.863 RESID 334 (C): CA 58.842 58.842 57.952 0.890 RESID 334 (C): CB 32.434 32.434 26.971 5.463 RESID 334 (C): H 8.331 8.331 8.064 0.267 RESID 335 (G): N 115.884 115.884 112.969 2.915 RESID 335 (G): C 172.074 172.074 175.428 -3.354 RESID 335 (G): CA 45.752 45.752 45.639 0.113 RESID 335 (G): H 8.620 8.620 8.337 0.283 RESID 336 (G): N 111.245 111.245 112.964 -1.719 RESID 336 (G): C 174.098 174.098 175.530 -1.432 RESID 336 (G): CA 45.070 45.070 45.861 -0.791 RESID 336 (G): H 9.584 9.584 9.057 0.527 RESID 337 (R): N 118.756 118.756 120.851 -2.095 RESID 337 (R): HA 4.413 4.413 3.834 0.579 RESID 337 (R): C 177.621 177.621 178.121 -0.500 RESID 337 (R): CA 55.378 55.378 58.708 -3.330 RESID 337 (R): CB 31.238 31.238 29.823 1.415 RESID 337 (R): H 8.831 8.831 8.284 0.547 RESID 338 (Q): N 120.886 120.886 116.699 4.187 RESID 338 (Q): HA 4.363 4.363 4.074 0.289 RESID 338 (Q): C 176.249 176.249 176.628 -0.379 RESID 338 (Q): CA 55.665 55.665 58.108 -2.443 RESID 338 (Q): CB 27.891 27.891 29.341 -1.450 RESID 338 (Q): H 9.579 9.579 7.494 2.085 RESID 339 (D): N 117.642 117.642 115.021 2.621 RESID 339 (D): HA 4.636 4.636 4.826 -0.190 RESID 339 (D): CB 41.238 41.238 41.182 0.056 RESID 339 (D): H 9.693 9.693 8.209 1.484 RESID 340 (P): HA 4.140 4.140 4.274 -0.134 RESID 340 (P): C 177.556 177.556 177.727 -0.171 RESID 340 (P): CA 65.903 65.903 64.567 1.336 RESID 340 (P): CB 30.065 30.065 31.818 -1.753 RESID 341 (D): N 114.662 114.662 117.135 -2.473 RESID 341 (D): HA 4.614 4.614 4.424 0.190 RESID 341 (D): C 176.392 176.392 176.965 -0.573 RESID 341 (D): CA 54.520 54.520 56.092 -1.572 RESID 341 (D): CB 39.193 39.193 39.857 -0.664 RESID 341 (D): H 9.202 9.202 8.778 0.424 RESID 342 (K): N 117.738 117.738 117.692 0.046 RESID 342 (K): HA 4.382 4.382 4.535 -0.153 RESID 342 (K): C 174.980 174.980 175.218 -0.238 RESID 342 (K): CA 54.594 54.594 55.438 -0.844 RESID 342 (K): CB 33.805 33.805 32.829 0.976 RESID 342 (K): H 8.116 8.116 7.547 0.569 RESID 343 (Q): N 119.246 119.246 119.979 -0.733 RESID 343 (Q): HA 4.493 4.493 4.437 0.056 RESID 343 (Q): C 176.159 176.159 175.439 0.720 RESID 343 (Q): CA 53.540 53.540 55.205 -1.665 RESID 343 (Q): CB 29.296 29.296 29.502 -0.206 RESID 343 (Q): H 7.132 7.132 7.310 -0.178 RESID 344 (L): N 125.242 125.242 128.344 -3.102 RESID 344 (L): HA 4.296 4.296 4.737 -0.441 RESID 344 (L): CA 53.487 53.487 54.214 -0.727 RESID 344 (L): CB 44.468 44.468 43.355 1.113 RESID 344 (L): H 8.226 8.226 8.799 -0.573 RESID 345 (M): N 118.991 118.991 121.455 -2.464 RESID 345 (M): HA 5.427 5.427 5.177 0.250 RESID 345 (M): C 175.081 175.081 174.908 0.173 RESID 345 (M): CA 53.093 53.093 54.644 -1.551 RESID 345 (M): CB 32.895 32.895 36.364 -3.469 RESID 345 (M): H 8.116 8.116 8.394 -0.278 RESID 346 (C): N 124.820 124.820 125.554 -0.734 RESID 346 (C): HA 4.757 4.757 5.022 -0.265 RESID 346 (C): C 177.970 177.970 174.903 3.067 RESID 346 (C): CA 59.850 59.850 57.989 1.861 RESID 346 (C): CB 32.364 32.364 28.726 3.639 RESID 346 (C): H 9.099 9.099 8.331 0.768 RESID 347 (D): N 129.475 129.475 126.619 2.856 RESID 347 (D): HA 4.620 4.620 4.494 0.126 RESID 347 (D): C 174.931 174.931 177.405 -2.474 RESID 347 (D): CA 57.814 57.814 56.784 1.030 RESID 347 (D): CB 40.994 40.994 41.218 -0.224 RESID 347 (D): H 9.178 9.178 8.849 0.329 RESID 348 (E): N 124.114 124.114 117.303 6.811 RESID 348 (E): HA 4.869 4.869 4.194 0.675 RESID 348 (E): C 176.511 176.511 175.952 0.559 RESID 348 (E): CA 58.534 58.534 57.414 1.120 RESID 348 (E): CB 30.489 30.489 30.545 -0.056 RESID 348 (E): H 9.609 9.609 8.771 0.838 RESID 349 (C): N 118.871 118.871 118.943 -0.072 RESID 349 (C): HA 4.804 4.804 4.687 0.117 RESID 349 (C): CB 32.123 32.123 29.861 2.262 RESID 349 (C): H 8.537 8.537 7.416 1.121 RESID 350 (D): HA 4.463 4.463 4.609 -0.146 RESID 350 (D): CA 55.030 55.030 55.336 -0.305 RESID 350 (D): CB 41.492 41.492 40.412 1.080 RESID 351 (M): N 117.052 117.052 116.429 0.623 RESID 351 (M): HA 4.521 4.521 4.941 -0.420 RESID 351 (M): C 173.531 173.531 174.593 -1.062 RESID 351 (M): CA 54.766 54.766 55.395 -0.629 RESID 351 (M): CB 34.622 34.622 36.316 -1.694 RESID 351 (M): H 8.096 8.096 7.411 0.685 RESID 352 (A): N 123.002 123.002 121.393 1.609 RESID 352 (A): HA 5.428 5.428 5.189 0.239 RESID 352 (A): C 177.418 177.418 175.970 1.448 RESID 352 (A): CA 50.034 50.034 50.118 -0.084 RESID 352 (A): CB 21.772 21.772 22.084 -0.312 RESID 352 (A): H 8.544 8.544 8.235 0.309 RESID 353 (F): N 116.022 116.022 116.896 -0.874 RESID 353 (F): HA 5.152 5.152 4.835 0.317 RESID 353 (F): C 176.914 176.914 176.390 0.524 RESID 353 (F): CA 56.418 56.418 57.052 -0.634 RESID 353 (F): CB 43.159 43.159 41.664 1.495 RESID 353 (F): H 9.096 9.096 8.419 0.677 RESID 354 (H): N 124.101 124.101 123.557 0.544 RESID 354 (H): HA 4.640 4.640 4.639 0.001 RESID 354 (H): C 180.369 180.369 177.232 3.137 RESID 354 (H): CA 58.792 58.792 56.347 2.445 RESID 354 (H): CB 31.074 31.074 29.816 1.258 RESID 354 (H): H 9.411 9.411 9.125 0.286 RESID 355 (I): N 115.009 115.009 121.840 -6.831 RESID 355 (I): HA 3.940 3.940 3.655 0.285 RESID 355 (I): C 175.470 175.470 175.959 -0.489 RESID 355 (I): CA 65.585 65.585 64.629 0.956 RESID 355 (I): CB 36.300 36.300 37.817 -1.517 RESID 355 (I): H 8.608 8.608 8.307 0.301 RESID 356 (Y): N 110.679 110.679 119.058 -8.379 RESID 356 (Y): HA 4.803 4.803 4.219 0.584 RESID 356 (Y): C 177.068 177.068 177.159 -0.091 RESID 356 (Y): CA 54.982 54.982 61.845 -6.863 RESID 356 (Y): CB 36.755 36.755 38.127 -1.372 RESID 356 (Y): H 6.124 6.124 8.123 -1.999 RESID 357 (C): N 121.562 121.562 115.887 5.675 RESID 357 (C): HA 4.521 4.521 4.027 0.494 RESID 357 (C): C 174.859 174.859 176.599 -1.740 RESID 357 (C): CA 62.320 62.320 60.446 1.874 RESID 357 (C): CB 30.913 30.913 26.775 4.138 RESID 357 (C): H 7.611 7.611 7.535 0.076 RESID 358 (L): N 119.045 119.045 118.990 0.055 RESID 358 (L): HA 4.021 4.021 4.200 -0.179 RESID 358 (L): C 178.009 178.009 176.953 1.056 RESID 358 (L): CA 55.269 55.269 56.726 -1.457 RESID 358 (L): CB 43.900 43.900 42.563 1.337 RESID 358 (L): H 6.411 6.411 8.523 -2.112 RESID 359 (D): N 117.081 117.081 117.604 -0.523 RESID 359 (D): HA 4.883 4.883 4.457 0.426 RESID 359 (D): CA 50.148 50.148 54.216 -4.068 RESID 359 (D): CB 43.474 43.474 40.008 3.466 RESID 359 (D): H 8.156 8.156 7.903 0.253 RESID 361 (P): HA 4.468 4.468 4.241 0.227 RESID 361 (P): C 177.756 177.756 177.473 0.283 RESID 361 (P): CA 63.126 63.126 64.715 -1.589 RESID 361 (P): CB 32.529 32.529 31.497 1.032 RESID 362 (L): N 120.920 120.920 117.490 3.430 RESID 362 (L): HA 4.758 4.758 4.112 0.646 RESID 362 (L): C 177.381 177.381 177.667 -0.286 RESID 362 (L): CA 53.240 53.240 56.054 -2.814 RESID 362 (L): CB 43.893 43.893 41.662 2.231 RESID 362 (L): H 7.819 7.819 7.793 0.026 RESID 363 (S): N 115.231 115.231 112.870 2.361 RESID 363 (S): HA 4.367 4.367 4.161 0.206 RESID 363 (S): C 174.081 174.081 173.833 0.248 RESID 363 (S): CA 59.311 59.311 59.570 -0.259 RESID 363 (S): CB 63.714 63.714 62.599 1.115 RESID 363 (S): H 8.914 8.914 7.816 1.098 RESID 364 (S): N 112.875 112.875 113.271 -0.396 RESID 364 (S): HA 4.455 4.455 4.521 -0.066 RESID 364 (S): C 173.006 173.006 172.707 0.299 RESID 364 (S): CA 56.612 56.612 56.782 -0.170 RESID 364 (S): CB 65.059 65.059 65.785 -0.726 RESID 364 (S): H 7.479 7.479 7.612 -0.133 RESID 365 (V): N 123.167 123.167 120.884 2.283 RESID 365 (V): HA 3.865 3.865 4.257 -0.392 RESID 365 (V): CA 61.284 61.284 59.319 1.965 RESID 365 (V): CB 32.126 32.126 32.564 -0.438 RESID 365 (V): H 8.728 8.728 8.536 0.192 RESID 366 (P): HA 4.407 4.407 4.232 0.175 RESID 366 (P): C 175.813 175.813 177.090 -1.277 RESID 366 (P): CA 63.409 63.409 63.552 -0.143 RESID 366 (P): CB 32.350 32.350 30.555 1.794 RESID 367 (S): N 116.072 116.072 112.904 3.168 RESID 367 (S): HA 4.412 4.412 4.230 0.182 RESID 367 (S): C 174.797 174.797 175.405 -0.608 RESID 367 (S): CA 58.597 58.597 59.916 -1.319 RESID 367 (S): CB 64.443 64.443 62.494 1.949 RESID 367 (S): H 8.670 8.670 7.977 0.693 RESID 368 (E): N 122.594 122.594 119.898 2.696 RESID 368 (E): HA 4.175 4.175 4.054 0.121 RESID 368 (E): C 176.420 176.420 176.905 -0.485 RESID 368 (E): CA 57.835 57.835 57.984 -0.149 RESID 368 (E): CB 30.845 30.845 29.907 0.938 RESID 368 (E): H 8.745 8.745 7.729 1.016 RESID 369 (D): N 120.677 120.677 116.892 3.785 RESID 369 (D): HA 4.330 4.330 4.763 -0.433 RESID 369 (D): C 174.213 174.213 175.095 -0.882 RESID 369 (D): CA 57.221 57.221 52.230 4.991 RESID 369 (D): CB 41.352 41.352 42.548 -1.196 RESID 369 (D): H 8.630 8.630 7.694 0.936 RESID 370 (E): N 115.529 115.529 120.264 -4.735 RESID 370 (E): HA 4.846 4.846 4.166 0.680 RESID 370 (E): C 175.061 175.061 175.890 -0.829 RESID 370 (E): CA 54.365 54.365 56.766 -2.401 RESID 370 (E): CB 32.333 32.333 29.117 3.216 RESID 370 (E): H 7.837 7.837 8.545 -0.708 RESID 371 (W): N 123.853 123.853 126.344 -2.491 RESID 371 (W): HA 4.312 4.312 4.556 -0.244 RESID 371 (W): C 171.613 171.613 173.023 -1.410 RESID 371 (W): CA 59.719 59.719 55.510 4.210 RESID 371 (W): CB 31.138 31.138 30.625 0.513 RESID 371 (W): H 9.168 9.168 7.792 1.376 RESID 372 (Y): N 122.789 122.789 121.144 1.645 RESID 372 (Y): HA 5.233 5.233 4.374 0.859 RESID 372 (Y): C 173.878 173.878 175.603 -1.725 RESID 372 (Y): CA 54.847 54.847 55.188 -0.341 RESID 372 (Y): CB 41.441 41.441 40.411 1.030 RESID 372 (Y): H 6.917 6.917 7.671 -0.754 RESID 373 (C): N 127.559 127.559 119.833 7.726 RESID 373 (C): HA 3.494 3.494 4.257 -0.763 RESID 373 (C): CA 57.469 57.469 57.390 0.079 RESID 373 (C): H 9.330 9.330 8.670 0.660 RESID 374 (P): C 178.009 178.009 178.349 -0.340 RESID 374 (P): CA 65.394 65.394 65.479 -0.085 RESID 374 (P): CB 32.145 32.145 31.930 0.215 RESID 375 (E): N 116.741 116.741 118.079 -1.338 RESID 375 (E): HA 4.227 4.227 4.046 0.181 RESID 375 (E): C 177.139 177.139 178.603 -1.464 RESID 375 (E): CA 58.436 58.436 59.039 -0.603 RESID 375 (E): CB 30.814 30.814 28.728 2.086 RESID 375 (E): H 8.142 8.142 8.863 -0.721 RESID 376 (C): N 122.428 122.428 116.870 5.558 RESID 376 (C): HA 4.038 4.038 4.315 -0.277 RESID 376 (C): C 176.671 176.671 176.781 -0.110 RESID 376 (C): CA 62.516 62.516 59.548 2.968 RESID 376 (C): CB 31.207 31.207 25.493 5.714 RESID 376 (C): H 8.084 8.084 7.811 0.273 RESID 377 (R): N 117.649 117.649 119.931 -2.282 RESID 377 (R): HA 3.930 3.930 4.149 -0.219 RESID 377 (R): C 175.223 175.223 176.649 -1.426 RESID 377 (R): CA 56.343 56.343 57.423 -1.080 RESID 377 (R): CB 30.723 30.723 30.342 0.381 RESID 377 (R): H 7.867 7.867 7.824 0.043 RESID 378 (N): N 119.704 119.704 116.231 3.473 RESID 378 (N): HA 4.695 4.695 4.369 0.326 RESID 378 (N): C 173.930 173.930 173.784 0.146 RESID 378 (N): CA 53.133 53.133 53.938 -0.805 RESID 378 (N): CB 39.437 39.437 37.245 2.192 RESID 378 (N): H 8.216 8.216 7.877 0.339 N HA C CA CB H RESID 313 (P): ----- -0.068 0.374 -0.732 -0.468 ----- RESID 314 (S): 5.487 0.070 0.071 1.197 -0.452 2.654 RESID 315 (C): 0.253 0.470 0.928 -1.684 6.572 -0.035 RESID 316 (K): 6.409 0.046 -0.753 -0.488 -0.229 0.581 RESID 317 (H): 3.182 -0.061 1.609 1.830 0.969 0.818 RESID 318 (C): -2.322 0.206 1.886 0.506 4.579 0.363 RESID 319 (K): -7.121 -0.262 -1.600 0.564 -3.586 -0.819 RESID 320 (D): -1.100 -0.198 0.136 -0.293 -0.985 0.971 RESID 321 (D): -0.107 -0.038 0.207 -0.623 -1.015 -0.998 RESID 322 (V): -0.638 0.029 -0.121 -0.451 -0.816 -0.218 RESID 323 (N): 2.644 -0.062 -0.175 0.766 0.748 0.329 RESID 324 (R): -0.257 0.212 1.895 -1.298 0.213 0.796 RESID 325 (L): -1.730 -0.097 0.402 0.679 -1.555 0.103 RESID 326 (C): 1.708 -0.327 -0.223 3.150 2.583 0.421 RESID 327 (R): 7.958 -0.153 -2.425 -0.657 -1.444 0.454 RESID 328 (V): 2.078 0.330 -0.374 -0.643 -0.080 1.180 RESID 329 (C): 4.874 0.082 -1.033 0.961 5.937 0.814 RESID 330 (A): 7.162 -0.011 -1.494 -1.929 -0.971 -0.803 RESID 331 (C): 2.795 -1.150 3.882 1.311 0.003 -1.012 RESID 332 (H): 5.981 0.460 -0.277 -2.744 -1.226 0.980 RESID 333 (L): 4.518 0.142 1.754 0.916 -1.219 1.351 RESID 334 (C): -1.828 0.474 0.863 0.890 5.463 0.267 RESID 335 (G): 2.915 ----- -3.354 0.113 ----- 0.283 RESID 336 (G): -1.719 ----- -1.432 -0.791 ----- 0.527 RESID 337 (R): -2.095 0.579 -0.500 -3.330 1.415 0.547 RESID 338 (Q): 4.187 0.289 -0.379 -2.443 -1.450 2.085 RESID 339 (D): 2.621 -0.190 ----- ----- 0.056 1.484 RESID 340 (P): ----- -0.134 -0.171 1.336 -1.753 ----- RESID 341 (D): -2.473 0.190 -0.573 -1.572 -0.664 0.424 RESID 342 (K): 0.046 -0.153 -0.238 -0.844 0.976 0.569 RESID 343 (Q): -0.733 0.056 0.720 -1.665 -0.206 -0.178 RESID 344 (L): -3.102 -0.441 ----- -0.727 1.113 -0.573 RESID 345 (M): -2.464 0.250 0.173 -1.551 -3.469 -0.278 RESID 346 (C): -0.734 -0.265 3.067 1.861 3.639 0.768 RESID 347 (D): 2.856 0.126 -2.474 1.030 -0.224 0.329 RESID 348 (E): 6.811 0.675 0.559 1.120 -0.056 0.838 RESID 349 (C): -0.072 0.117 ----- ----- 2.262 1.121 RESID 350 (D): ----- -0.146 ----- -0.305 1.080 ----- RESID 351 (M): 0.623 -0.420 -1.062 -0.629 -1.694 0.685 RESID 352 (A): 1.609 0.239 1.448 -0.084 -0.312 0.309 RESID 353 (F): -0.874 0.317 0.524 -0.634 1.495 0.677 RESID 354 (H): 0.544 0.001 3.137 2.445 1.258 0.286 RESID 355 (I): -6.831 0.285 -0.489 0.956 -1.517 0.301 RESID 356 (Y): -8.379 0.584 -0.091 -6.863 -1.372 -1.999 RESID 357 (C): 5.675 0.494 -1.740 1.874 4.138 0.076 RESID 358 (L): 0.055 -0.179 1.056 -1.457 1.337 -2.112 RESID 359 (D): -0.523 0.426 ----- -4.068 3.466 0.253 RESID 361 (P): ----- 0.227 0.283 -1.589 1.032 ----- RESID 362 (L): 3.430 0.646 -0.286 -2.814 2.231 0.026 RESID 363 (S): 2.361 0.206 0.248 -0.259 1.115 1.098 RESID 364 (S): -0.396 -0.066 0.299 -0.170 -0.726 -0.133 RESID 365 (V): 2.283 -0.392 ----- 1.965 -0.438 0.192 RESID 366 (P): ----- 0.175 -1.277 -0.143 1.794 ----- RESID 367 (S): 3.168 0.182 -0.608 -1.319 1.949 0.693 RESID 368 (E): 2.696 0.121 -0.485 -0.149 0.938 1.016 RESID 369 (D): 3.785 -0.433 -0.882 4.991 -1.196 0.936 RESID 370 (E): -4.735 0.680 -0.829 -2.401 3.216 -0.708 RESID 371 (W): -2.491 -0.244 -1.410 4.210 0.513 1.376 RESID 372 (Y): 1.645 0.859 -1.725 -0.341 1.030 -0.754 RESID 373 (C): 7.726 -0.763 ----- 0.079 ----- 0.660 RESID 374 (P): ----- ----- -0.340 -0.085 0.215 ----- RESID 375 (E): -1.338 0.181 -1.464 -0.603 2.086 -0.721 RESID 376 (C): 5.558 -0.277 -0.110 2.968 5.714 0.273 RESID 377 (R): -2.282 -0.219 -1.426 -1.080 0.381 0.043 RESID 378 (N): 3.473 0.326 0.146 -0.805 2.192 0.339 DATA CS_STAT_INFO N RMS: 3.718 ppm Count: 60 Average Difference: -1.030 +/- 3.603 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 68 Average Difference: -0.068 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.339 ppm Count: 58 Average Difference: 0.106 +/- 1.347 ppm DATA CS_STAT_INFO CA RMS: 1.877 ppm Count: 64 Average Difference: 0.195 +/- 1.882 ppm DATA CS_STAT_INFO CB RMS: 2.259 ppm Count: 62 Average Difference: -0.719 +/- 2.159 ppm DATA CS_STAT_INFO HN RMS: 0.884 ppm Count: 60 Average Difference: -0.315 +/- 0.833 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 111.414 -1.129 RESID 312 (G): CA 44.523 44.523 44.038 0.485 RESID 312 (G): H 7.817 7.817 8.302 -0.485 RESID 313 (P): HA 4.415 4.415 4.323 0.092 RESID 313 (P): C 176.854 176.854 176.740 0.114 RESID 313 (P): CA 62.562 62.562 63.566 -1.004 RESID 313 (P): CB 31.580 31.580 32.336 -0.756 RESID 314 (S): N 120.611 120.611 114.067 6.544 RESID 314 (S): HA 4.298 4.298 4.127 0.171 RESID 314 (S): C 174.802 174.802 174.989 -0.187 RESID 314 (S): CA 60.521 60.521 58.989 1.532 RESID 314 (S): CB 63.330 63.330 63.583 -0.253 RESID 314 (S): H 10.420 10.420 7.833 2.587 RESID 315 (C): N 125.169 125.169 125.863 -0.694 RESID 315 (C): HA 4.701 4.701 4.231 0.470 RESID 315 (C): C 176.863 176.863 176.240 0.623 RESID 315 (C): CA 58.063 58.063 60.080 -2.017 RESID 315 (C): CB 32.418 32.418 25.648 6.770 RESID 315 (C): H 9.167 9.167 9.077 0.090 RESID 316 (K): N 127.185 127.185 121.375 5.810 RESID 316 (K): HA 3.986 3.986 3.920 0.066 RESID 316 (K): C 176.325 176.325 176.780 -0.455 RESID 316 (K): CA 57.907 57.907 58.534 -0.627 RESID 316 (K): CB 31.933 31.933 32.025 -0.092 RESID 316 (K): H 8.968 8.968 8.160 0.808 RESID 317 (H): N 121.605 121.605 118.593 3.012 RESID 317 (H): HA 4.360 4.360 4.455 -0.095 RESID 317 (H): C 176.401 176.401 175.051 1.350 RESID 317 (H): CA 59.410 59.410 57.638 1.772 RESID 317 (H): CB 31.017 31.017 30.126 0.891 RESID 317 (H): H 8.874 8.874 8.019 0.855 RESID 318 (C): N 115.147 115.147 117.549 -2.402 RESID 318 (C): HA 4.843 4.843 4.687 0.156 RESID 318 (C): C 176.920 176.920 174.877 2.043 RESID 318 (C): CA 57.926 57.926 57.412 0.514 RESID 318 (C): CB 31.925 31.925 27.794 4.131 RESID 318 (C): H 8.086 8.086 7.932 0.154 RESID 319 (K): N 119.689 119.689 126.023 -6.334 RESID 319 (K): HA 3.883 3.883 4.348 -0.465 RESID 319 (K): C 174.683 174.683 175.898 -1.215 RESID 319 (K): CA 57.642 57.642 55.721 1.921 RESID 319 (K): CB 28.435 28.435 31.728 -3.293 RESID 319 (K): H 7.912 7.912 8.633 -0.721 RESID 320 (D): N 117.512 117.512 117.462 0.050 RESID 320 (D): HA 4.201 4.201 4.250 -0.049 RESID 320 (D): C 174.868 174.868 175.207 -0.339 RESID 320 (D): CA 54.471 54.471 55.304 -0.833 RESID 320 (D): CB 38.265 38.265 39.257 -0.992 RESID 320 (D): H 8.883 8.883 7.846 1.037 RESID 321 (D): N 118.725 118.725 117.894 0.831 RESID 321 (D): HA 4.563 4.563 4.478 0.085 RESID 321 (D): C 177.139 177.139 177.901 -0.762 RESID 321 (D): CA 53.378 53.378 53.782 -0.405 RESID 321 (D): CB 40.659 40.659 42.085 -1.426 RESID 321 (D): H 7.241 7.241 8.127 -0.886 RESID 322 (V): N 122.060 122.060 121.385 0.675 RESID 322 (V): HA 3.882 3.882 3.846 0.036 RESID 322 (V): C 176.673 176.673 176.809 -0.136 RESID 322 (V): CA 63.887 63.887 64.762 -0.875 RESID 322 (V): CB 31.268 31.268 31.747 -0.479 RESID 322 (V): H 8.059 8.059 8.316 -0.257 RESID 323 (N): N 117.724 117.724 118.459 -0.735 RESID 323 (N): HA 4.708 4.708 4.869 -0.161 RESID 323 (N): C 174.691 174.691 174.087 0.604 RESID 323 (N): CA 53.828 53.828 52.842 0.986 RESID 323 (N): CB 39.210 39.210 37.965 1.245 RESID 323 (N): H 8.507 8.507 8.102 0.405 RESID 324 (R): N 119.992 119.992 121.389 -1.397 RESID 324 (R): HA 4.628 4.628 4.344 0.284 RESID 324 (R): C 175.853 175.853 173.410 2.443 RESID 324 (R): CA 54.539 54.539 56.874 -2.335 RESID 324 (R): CB 32.345 32.345 31.317 1.028 RESID 324 (R): H 7.961 7.961 7.597 0.364 RESID 325 (L): N 123.936 123.936 124.772 -0.836 RESID 325 (L): HA 4.429 4.429 4.692 -0.263 RESID 325 (L): C 177.619 177.619 176.497 1.122 RESID 325 (L): CA 54.733 54.733 54.243 0.490 RESID 325 (L): CB 42.503 42.503 43.751 -1.248 RESID 325 (L): H 8.450 8.450 8.098 0.352 RESID 326 (C): N 123.654 123.654 125.710 -2.056 RESID 326 (C): HA 4.452 4.452 4.913 -0.461 RESID 326 (C): C 174.465 174.465 175.264 -0.799 RESID 326 (C): CA 60.451 60.451 56.728 3.723 RESID 326 (C): CB 32.704 32.704 30.576 2.128 RESID 326 (C): H 9.287 9.287 8.693 0.594 RESID 327 (R): N 126.783 126.783 118.581 8.202 RESID 327 (R): HA 4.590 4.590 4.490 0.100 RESID 327 (R): C 175.080 175.080 178.088 -3.008 RESID 327 (R): CA 56.306 56.306 56.721 -0.415 RESID 327 (R): CB 29.088 29.088 30.841 -1.753 RESID 327 (R): H 8.884 8.884 8.509 0.375 RESID 328 (V): N 122.803 122.803 121.642 1.161 RESID 328 (V): HA 4.120 4.120 3.705 0.415 RESID 328 (V): C 176.606 176.606 176.446 0.160 RESID 328 (V): CA 65.689 65.689 67.135 -1.446 RESID 328 (V): CB 32.255 32.255 32.414 -0.159 RESID 328 (V): H 9.057 9.057 8.142 0.915 RESID 329 (C): N 117.585 117.585 110.757 6.828 RESID 329 (C): HA 4.963 4.963 5.276 -0.313 RESID 329 (C): C 174.506 174.506 175.584 -1.078 RESID 329 (C): CA 58.198 58.198 56.520 1.677 RESID 329 (C): CB 31.534 31.534 27.235 4.299 RESID 329 (C): H 8.360 8.360 7.580 0.780 RESID 330 (A): N 130.535 130.535 124.028 6.507 RESID 330 (A): HA 4.570 4.570 4.492 0.078 RESID 330 (A): C 174.982 174.982 176.771 -1.789 RESID 330 (A): CA 50.436 50.436 50.915 -0.479 RESID 330 (A): CB 19.294 19.294 20.301 -1.007 RESID 330 (A): H 7.056 7.056 7.587 -0.531 RESID 331 (C): N 118.433 118.433 119.704 -1.271 RESID 331 (C): HA 3.599 3.599 4.633 -1.034 RESID 331 (C): C 177.945 177.945 176.653 1.292 RESID 331 (C): CA 60.060 60.060 60.837 -0.777 RESID 331 (C): CB 30.473 30.473 25.559 4.914 RESID 331 (C): H 7.091 7.091 8.621 -1.530 RESID 332 (H): N 127.771 127.771 126.926 0.845 RESID 332 (H): HA 4.765 4.765 4.439 0.326 RESID 332 (H): C 174.374 174.374 176.041 -1.667 RESID 332 (H): CA 56.249 56.249 59.357 -3.108 RESID 332 (H): CB 29.003 29.003 29.928 -0.925 RESID 332 (H): H 9.757 9.757 8.842 0.915 RESID 333 (L): N 117.836 117.836 117.326 0.510 RESID 333 (L): HA 4.585 4.585 3.999 0.586 RESID 333 (L): C 177.642 177.642 178.192 -0.550 RESID 333 (L): CA 55.702 55.702 56.862 -1.160 RESID 333 (L): CB 42.993 42.993 41.145 1.848 RESID 333 (L): H 8.802 8.802 8.119 0.683 RESID 334 (C): N 118.297 118.297 115.541 2.756 RESID 334 (C): HA 5.077 5.077 4.582 0.495 RESID 334 (C): C 176.751 176.751 174.648 2.103 RESID 334 (C): CA 58.842 58.842 58.605 0.237 RESID 334 (C): CB 32.434 32.434 29.221 3.213 RESID 334 (C): H 8.331 8.331 8.252 0.079 RESID 335 (G): N 115.884 115.884 107.743 8.141 RESID 335 (G): C 172.074 172.074 173.919 -1.845 RESID 335 (G): CA 45.752 45.752 44.996 0.756 RESID 335 (G): H 8.620 8.620 8.340 0.280 RESID 336 (G): N 111.245 111.245 106.691 4.554 RESID 336 (G): C 174.098 174.098 174.843 -0.745 RESID 336 (G): CA 45.070 45.070 43.486 1.584 RESID 336 (G): H 9.584 9.584 7.926 1.658 RESID 337 (R): N 118.756 118.756 121.666 -2.910 RESID 337 (R): HA 4.413 4.413 4.073 0.340 RESID 337 (R): C 177.621 177.621 176.274 1.347 RESID 337 (R): CA 55.378 55.378 57.558 -2.180 RESID 337 (R): CB 31.238 31.238 30.246 0.992 RESID 337 (R): H 8.831 8.831 8.678 0.153 RESID 338 (Q): N 120.886 120.886 120.906 -0.020 RESID 338 (Q): HA 4.363 4.363 4.084 0.279 RESID 338 (Q): C 176.249 176.249 174.272 1.977 RESID 338 (Q): CA 55.665 55.665 57.030 -1.365 RESID 338 (Q): CB 27.891 27.891 29.153 -1.262 RESID 338 (Q): H 9.579 9.579 7.781 1.798 RESID 339 (D): N 117.642 117.642 117.954 -0.312 RESID 339 (D): HA 4.636 4.636 4.109 0.527 RESID 339 (D): CB 41.238 41.238 39.038 2.200 RESID 339 (D): H 9.693 9.693 8.181 1.512 RESID 340 (P): HA 4.140 4.140 4.322 -0.182 RESID 340 (P): C 177.556 177.556 176.873 0.683 RESID 340 (P): CA 65.903 65.903 64.355 1.548 RESID 340 (P): CB 30.065 30.065 31.420 -1.355 RESID 341 (D): N 114.662 114.662 116.917 -2.255 RESID 341 (D): HA 4.614 4.614 4.529 0.085 RESID 341 (D): C 176.392 176.392 175.725 0.667 RESID 341 (D): CA 54.520 54.520 54.716 -0.196 RESID 341 (D): CB 39.193 39.193 40.718 -1.525 RESID 341 (D): H 9.202 9.202 8.379 0.823 RESID 342 (K): N 117.738 117.738 117.082 0.656 RESID 342 (K): HA 4.382 4.382 3.933 0.449 RESID 342 (K): C 174.980 174.980 174.639 0.341 RESID 342 (K): CA 54.594 54.594 56.591 -1.997 RESID 342 (K): CB 33.805 33.805 30.916 2.889 RESID 342 (K): H 8.116 8.116 7.499 0.617 RESID 343 (Q): N 119.246 119.246 122.341 -3.095 RESID 343 (Q): HA 4.493 4.493 4.422 0.071 RESID 343 (Q): C 176.159 176.159 176.105 0.054 RESID 343 (Q): CA 53.540 53.540 55.747 -2.207 RESID 343 (Q): CB 29.296 29.296 29.997 -0.701 RESID 343 (Q): H 7.132 7.132 8.334 -1.202 RESID 344 (L): N 125.242 125.242 124.808 0.434 RESID 344 (L): HA 4.296 4.296 4.693 -0.397 RESID 344 (L): CA 53.487 53.487 54.189 -0.702 RESID 344 (L): CB 44.468 44.468 43.179 1.289 RESID 344 (L): H 8.226 8.226 8.835 -0.609 RESID 345 (M): N 118.991 118.991 121.488 -2.497 RESID 345 (M): HA 5.427 5.427 5.134 0.293 RESID 345 (M): C 175.081 175.081 175.128 -0.047 RESID 345 (M): CA 53.093 53.093 54.294 -1.201 RESID 345 (M): CB 32.895 32.895 36.017 -3.122 RESID 345 (M): H 8.116 8.116 8.361 -0.245 RESID 346 (C): N 124.820 124.820 126.814 -1.994 RESID 346 (C): HA 4.757 4.757 4.891 -0.134 RESID 346 (C): C 177.970 177.970 175.078 2.892 RESID 346 (C): CA 59.850 59.850 58.290 1.560 RESID 346 (C): CB 32.364 32.364 28.058 4.306 RESID 346 (C): H 9.099 9.099 8.448 0.651 RESID 347 (D): N 129.475 129.475 126.908 2.567 RESID 347 (D): HA 4.620 4.620 4.495 0.125 RESID 347 (D): C 174.931 174.931 177.440 -2.509 RESID 347 (D): CA 57.814 57.814 56.957 0.857 RESID 347 (D): CB 40.994 40.994 41.265 -0.271 RESID 347 (D): H 9.178 9.178 8.844 0.334 RESID 348 (E): N 124.114 124.114 117.930 6.184 RESID 348 (E): HA 4.869 4.869 4.175 0.694 RESID 348 (E): C 176.511 176.511 175.914 0.597 RESID 348 (E): CA 58.534 58.534 57.377 1.157 RESID 348 (E): CB 30.489 30.489 30.383 0.106 RESID 348 (E): H 9.609 9.609 8.546 1.063 RESID 349 (C): N 118.871 118.871 119.067 -0.196 RESID 349 (C): HA 4.804 4.804 4.673 0.131 RESID 349 (C): CB 32.123 32.123 30.080 2.043 RESID 349 (C): H 8.537 8.537 7.472 1.065 RESID 350 (D): HA 4.463 4.463 4.603 -0.140 RESID 350 (D): CA 55.030 55.030 55.375 -0.345 RESID 350 (D): CB 41.492 41.492 40.318 1.174 RESID 351 (M): N 117.052 117.052 116.516 0.536 RESID 351 (M): HA 4.521 4.521 5.460 -0.939 RESID 351 (M): C 173.531 173.531 174.736 -1.205 RESID 351 (M): CA 54.766 54.766 54.896 -0.130 RESID 351 (M): CB 34.622 34.622 36.945 -2.323 RESID 351 (M): H 8.096 8.096 7.359 0.737 RESID 352 (A): N 123.002 123.002 121.661 1.341 RESID 352 (A): HA 5.428 5.428 5.247 0.181 RESID 352 (A): C 177.418 177.418 176.113 1.305 RESID 352 (A): CA 50.034 50.034 50.139 -0.105 RESID 352 (A): CB 21.772 21.772 21.939 -0.167 RESID 352 (A): H 8.544 8.544 8.264 0.280 RESID 353 (F): N 116.022 116.022 117.096 -1.074 RESID 353 (F): HA 5.152 5.152 4.864 0.288 RESID 353 (F): C 176.914 176.914 176.656 0.258 RESID 353 (F): CA 56.418 56.418 57.144 -0.726 RESID 353 (F): CB 43.159 43.159 41.349 1.810 RESID 353 (F): H 9.096 9.096 8.445 0.651 RESID 354 (H): N 124.101 124.101 124.472 -0.371 RESID 354 (H): HA 4.640 4.640 4.542 0.098 RESID 354 (H): C 180.369 180.369 176.520 3.849 RESID 354 (H): CA 58.792 58.792 56.572 2.220 RESID 354 (H): CB 31.074 31.074 30.113 0.961 RESID 354 (H): H 9.411 9.411 9.162 0.249 RESID 355 (I): N 115.009 115.009 120.031 -5.022 RESID 355 (I): HA 3.940 3.940 3.810 0.130 RESID 355 (I): C 175.470 175.470 176.662 -1.192 RESID 355 (I): CA 65.585 65.585 63.687 1.898 RESID 355 (I): CB 36.300 36.300 36.846 -0.546 RESID 355 (I): H 8.608 8.608 8.133 0.475 RESID 356 (Y): N 110.679 110.679 119.220 -8.541 RESID 356 (Y): HA 4.803 4.803 4.297 0.506 RESID 356 (Y): C 177.068 177.068 176.433 0.635 RESID 356 (Y): CA 54.982 54.982 60.992 -6.010 RESID 356 (Y): CB 36.755 36.755 37.610 -0.855 RESID 356 (Y): H 6.124 6.124 7.943 -1.819 RESID 357 (C): N 121.562 121.562 116.578 4.984 RESID 357 (C): HA 4.521 4.521 3.341 1.180 RESID 357 (C): C 174.859 174.859 176.692 -1.833 RESID 357 (C): CA 62.320 62.320 61.013 1.307 RESID 357 (C): CB 30.913 30.913 26.813 4.100 RESID 357 (C): H 7.611 7.611 7.204 0.407 RESID 358 (L): N 119.045 119.045 118.675 0.370 RESID 358 (L): HA 4.021 4.021 4.095 -0.074 RESID 358 (L): C 178.009 178.009 176.771 1.238 RESID 358 (L): CA 55.269 55.269 56.742 -1.473 RESID 358 (L): CB 43.900 43.900 42.551 1.349 RESID 358 (L): H 6.411 6.411 8.128 -1.717 RESID 359 (D): N 117.081 117.081 117.156 -0.075 RESID 359 (D): HA 4.883 4.883 4.461 0.422 RESID 359 (D): CA 50.148 50.148 54.273 -4.125 RESID 359 (D): CB 43.474 43.474 40.430 3.044 RESID 359 (D): H 8.156 8.156 7.998 0.158 RESID 361 (P): HA 4.468 4.468 4.201 0.267 RESID 361 (P): C 177.756 177.756 177.581 0.175 RESID 361 (P): CA 63.126 63.126 64.723 -1.597 RESID 361 (P): CB 32.529 32.529 31.626 0.903 RESID 362 (L): N 120.920 120.920 117.043 3.877 RESID 362 (L): HA 4.758 4.758 4.057 0.701 RESID 362 (L): C 177.381 177.381 177.790 -0.409 RESID 362 (L): CA 53.240 53.240 56.300 -3.060 RESID 362 (L): CB 43.893 43.893 41.628 2.265 RESID 362 (L): H 7.819 7.819 7.645 0.174 RESID 363 (S): N 115.231 115.231 111.925 3.306 RESID 363 (S): HA 4.367 4.367 4.025 0.342 RESID 363 (S): C 174.081 174.081 173.194 0.887 RESID 363 (S): CA 59.311 59.311 59.083 0.228 RESID 363 (S): CB 63.714 63.714 63.059 0.655 RESID 363 (S): H 8.914 8.914 8.018 0.896 RESID 364 (S): N 112.875 112.875 114.687 -1.812 RESID 364 (S): HA 4.455 4.455 4.618 -0.163 RESID 364 (S): C 173.006 173.006 173.121 -0.115 RESID 364 (S): CA 56.612 56.612 57.367 -0.756 RESID 364 (S): CB 65.059 65.059 64.610 0.449 RESID 364 (S): H 7.479 7.479 7.532 -0.053 RESID 365 (V): N 123.167 123.167 126.351 -3.184 RESID 365 (V): HA 3.865 3.865 4.272 -0.407 RESID 365 (V): CA 61.284 61.284 59.287 1.997 RESID 365 (V): CB 32.126 32.126 33.215 -1.089 RESID 365 (V): H 8.728 8.728 8.205 0.523 RESID 366 (P): HA 4.407 4.407 4.371 0.036 RESID 366 (P): C 175.813 175.813 177.039 -1.226 RESID 366 (P): CA 63.409 63.409 63.247 0.162 RESID 366 (P): CB 32.350 32.350 31.064 1.286 RESID 367 (S): N 116.072 116.072 114.419 1.653 RESID 367 (S): HA 4.412 4.412 4.240 0.172 RESID 367 (S): C 174.797 174.797 175.547 -0.750 RESID 367 (S): CA 58.597 58.597 60.547 -1.950 RESID 367 (S): CB 64.443 64.443 62.044 2.400 RESID 367 (S): H 8.670 8.670 8.088 0.582 RESID 368 (E): N 122.594 122.594 120.991 1.603 RESID 368 (E): HA 4.175 4.175 4.080 0.095 RESID 368 (E): C 176.420 176.420 176.485 -0.065 RESID 368 (E): CA 57.835 57.835 58.165 -0.330 RESID 368 (E): CB 30.845 30.845 30.038 0.807 RESID 368 (E): H 8.745 8.745 7.677 1.068 RESID 369 (D): N 120.677 120.677 117.893 2.784 RESID 369 (D): HA 4.330 4.330 4.851 -0.521 RESID 369 (D): C 174.213 174.213 174.853 -0.640 RESID 369 (D): CA 57.221 57.221 52.961 4.260 RESID 369 (D): CB 41.352 41.352 44.197 -2.845 RESID 369 (D): H 8.630 8.630 7.758 0.872 RESID 370 (E): N 115.529 115.529 121.182 -5.653 RESID 370 (E): HA 4.846 4.846 4.196 0.650 RESID 370 (E): C 175.061 175.061 175.595 -0.534 RESID 370 (E): CA 54.365 54.365 57.121 -2.756 RESID 370 (E): CB 32.333 32.333 28.893 3.439 RESID 370 (E): H 7.837 7.837 8.577 -0.740 RESID 371 (W): N 123.853 123.853 126.736 -2.883 RESID 371 (W): HA 4.312 4.312 4.582 -0.270 RESID 371 (W): C 171.613 171.613 172.901 -1.288 RESID 371 (W): CA 59.719 59.719 55.517 4.202 RESID 371 (W): CB 31.138 31.138 31.047 0.091 RESID 371 (W): H 9.168 9.168 7.811 1.357 RESID 372 (Y): N 122.789 122.789 121.168 1.621 RESID 372 (Y): HA 5.233 5.233 4.346 0.887 RESID 372 (Y): C 173.878 173.878 175.414 -1.536 RESID 372 (Y): CA 54.847 54.847 54.996 -0.149 RESID 372 (Y): CB 41.441 41.441 40.400 1.041 RESID 372 (Y): H 6.917 6.917 7.591 -0.674 RESID 373 (C): N 127.559 127.559 119.604 7.955 RESID 373 (C): HA 3.494 3.494 4.061 -0.567 RESID 373 (C): CA 57.469 57.469 57.922 -0.453 RESID 373 (C): H 9.330 9.330 8.596 0.734 RESID 374 (P): C 178.009 178.009 178.343 -0.334 RESID 374 (P): CA 65.394 65.394 65.504 -0.110 RESID 374 (P): CB 32.145 32.145 31.942 0.204 RESID 375 (E): N 116.741 116.741 117.734 -0.993 RESID 375 (E): HA 4.227 4.227 4.071 0.156 RESID 375 (E): C 177.139 177.139 178.563 -1.424 RESID 375 (E): CA 58.436 58.436 58.988 -0.552 RESID 375 (E): CB 30.814 30.814 28.869 1.945 RESID 375 (E): H 8.142 8.142 8.853 -0.711 RESID 376 (C): N 122.428 122.428 117.109 5.319 RESID 376 (C): HA 4.038 4.038 4.353 -0.315 RESID 376 (C): C 176.671 176.671 176.759 -0.088 RESID 376 (C): CA 62.516 62.516 59.923 2.593 RESID 376 (C): CB 31.207 31.207 25.977 5.229 RESID 376 (C): H 8.084 8.084 7.916 0.168 RESID 377 (R): N 117.649 117.649 119.052 -1.403 RESID 377 (R): HA 3.930 3.930 4.127 -0.197 RESID 377 (R): C 175.223 175.223 176.033 -0.810 RESID 377 (R): CA 56.343 56.343 57.246 -0.903 RESID 377 (R): CB 30.723 30.723 30.306 0.417 RESID 377 (R): H 7.867 7.867 7.773 0.094 RESID 378 (N): N 119.704 119.704 115.541 4.163 RESID 378 (N): HA 4.695 4.695 4.409 0.286 RESID 378 (N): C 173.930 173.930 174.243 -0.313 RESID 378 (N): CA 53.133 53.133 53.941 -0.808 RESID 378 (N): CB 39.437 39.437 37.192 2.245 RESID 378 (N): H 8.216 8.216 7.810 0.406 N HA C CA CB H RESID 313 (P): ----- 0.092 0.114 -1.004 -0.756 ----- RESID 314 (S): 6.544 0.171 -0.187 1.532 -0.253 2.587 RESID 315 (C): -0.694 0.470 0.623 -2.017 6.770 0.090 RESID 316 (K): 5.810 0.066 -0.455 -0.627 -0.092 0.808 RESID 317 (H): 3.012 -0.095 1.350 1.772 0.891 0.855 RESID 318 (C): -2.402 0.156 2.043 0.514 4.131 0.154 RESID 319 (K): -6.334 -0.465 -1.215 1.921 -3.293 -0.721 RESID 320 (D): 0.050 -0.049 -0.339 -0.833 -0.992 1.037 RESID 321 (D): 0.831 0.085 -0.762 -0.405 -1.426 -0.886 RESID 322 (V): 0.675 0.036 -0.136 -0.875 -0.479 -0.257 RESID 323 (N): -0.735 -0.161 0.604 0.986 1.245 0.405 RESID 324 (R): -1.397 0.284 2.443 -2.335 1.028 0.364 RESID 325 (L): -0.836 -0.263 1.122 0.490 -1.248 0.352 RESID 326 (C): -2.056 -0.461 -0.799 3.723 2.128 0.594 RESID 327 (R): 8.202 0.100 -3.008 -0.415 -1.753 0.375 RESID 328 (V): 1.161 0.415 0.160 -1.446 -0.159 0.915 RESID 329 (C): 6.828 -0.313 -1.078 1.677 4.299 0.780 RESID 330 (A): 6.507 0.078 -1.789 -0.479 -1.007 -0.531 RESID 331 (C): -1.271 -1.034 1.292 -0.777 4.914 -1.530 RESID 332 (H): 0.845 0.326 -1.667 -3.108 -0.925 0.915 RESID 333 (L): 0.510 0.586 -0.550 -1.160 1.848 0.683 RESID 334 (C): 2.756 0.495 2.103 0.237 3.213 0.079 RESID 335 (G): 8.141 ----- -1.845 0.756 ----- 0.280 RESID 336 (G): 4.554 ----- -0.745 1.584 ----- 1.658 RESID 337 (R): -2.910 0.340 1.347 -2.180 0.992 0.153 RESID 338 (Q): -0.020 0.279 1.977 -1.365 -1.262 1.798 RESID 339 (D): -0.312 0.527 ----- ----- 2.200 1.512 RESID 340 (P): ----- -0.182 0.683 1.548 -1.355 ----- RESID 341 (D): -2.255 0.085 0.667 -0.196 -1.525 0.823 RESID 342 (K): 0.656 0.449 0.341 -1.997 2.889 0.617 RESID 343 (Q): -3.095 0.071 0.054 -2.207 -0.701 -1.202 RESID 344 (L): 0.434 -0.397 ----- -0.702 1.289 -0.609 RESID 345 (M): -2.497 0.293 -0.047 -1.201 -3.122 -0.245 RESID 346 (C): -1.994 -0.134 2.892 1.560 4.306 0.651 RESID 347 (D): 2.567 0.125 -2.509 0.857 -0.271 0.334 RESID 348 (E): 6.184 0.694 0.597 1.157 0.106 1.063 RESID 349 (C): -0.196 0.131 ----- ----- 2.043 1.065 RESID 350 (D): ----- -0.140 ----- -0.345 1.174 ----- RESID 351 (M): 0.536 -0.939 -1.205 -0.130 -2.323 0.737 RESID 352 (A): 1.341 0.181 1.305 -0.105 -0.167 0.280 RESID 353 (F): -1.074 0.288 0.258 -0.726 1.810 0.651 RESID 354 (H): -0.371 0.098 3.849 2.220 0.961 0.249 RESID 355 (I): -5.022 0.130 -1.192 1.898 -0.546 0.475 RESID 356 (Y): -8.541 0.506 0.635 -6.010 -0.855 -1.819 RESID 357 (C): 4.984 1.180 -1.833 1.307 4.100 0.407 RESID 358 (L): 0.370 -0.074 1.238 -1.473 1.349 -1.717 RESID 359 (D): -0.075 0.422 ----- -4.125 3.044 0.158 RESID 361 (P): ----- 0.267 0.175 -1.597 0.903 ----- RESID 362 (L): 3.877 0.701 -0.409 -3.060 2.265 0.174 RESID 363 (S): 3.306 0.342 0.887 0.228 0.655 0.896 RESID 364 (S): -1.812 -0.163 -0.115 -0.756 0.449 -0.053 RESID 365 (V): -3.184 -0.407 ----- 1.997 -1.089 0.523 RESID 366 (P): ----- 0.036 -1.226 0.162 1.286 ----- RESID 367 (S): 1.653 0.172 -0.750 -1.950 2.400 0.582 RESID 368 (E): 1.603 0.095 -0.065 -0.330 0.807 1.068 RESID 369 (D): 2.784 -0.521 -0.640 4.260 -2.845 0.872 RESID 370 (E): -5.653 0.650 -0.534 -2.756 3.439 -0.740 RESID 371 (W): -2.883 -0.270 -1.288 4.202 0.091 1.357 RESID 372 (Y): 1.621 0.887 -1.536 -0.149 1.041 -0.674 RESID 373 (C): 7.955 -0.567 ----- -0.453 ----- 0.734 RESID 374 (P): ----- ----- -0.334 -0.110 0.204 ----- RESID 375 (E): -0.993 0.156 -1.424 -0.552 1.945 -0.711 RESID 376 (C): 5.319 -0.315 -0.088 2.593 5.229 0.168 RESID 377 (R): -1.403 -0.197 -0.810 -0.903 0.417 0.094 RESID 378 (N): 4.163 0.286 -0.313 -0.808 2.245 0.406 DATA CS_STAT_INFO N RMS: 3.673 ppm Count: 60 Average Difference: -0.744 +/- 3.627 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 68 Average Difference: -0.076 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.319 ppm Count: 58 Average Difference: 0.037 +/- 1.330 ppm DATA CS_STAT_INFO CA RMS: 1.856 ppm Count: 64 Average Difference: 0.188 +/- 1.861 ppm DATA CS_STAT_INFO CB RMS: 2.258 ppm Count: 62 Average Difference: -0.833 +/- 2.116 ppm DATA CS_STAT_INFO HN RMS: 0.879 ppm Count: 60 Average Difference: -0.310 +/- 0.830 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 111.527 -1.242 RESID 312 (G): CA 44.523 44.523 44.470 0.053 RESID 312 (G): H 7.817 7.817 8.296 -0.479 RESID 313 (P): HA 4.415 4.415 4.623 -0.208 RESID 313 (P): C 176.854 176.854 176.484 0.370 RESID 313 (P): CA 62.562 62.562 62.922 -0.360 RESID 313 (P): CB 31.580 31.580 32.181 -0.601 RESID 314 (S): N 120.611 120.611 116.905 3.706 RESID 314 (S): HA 4.298 4.298 4.347 -0.049 RESID 314 (S): C 174.802 174.802 174.868 -0.066 RESID 314 (S): CA 60.521 60.521 58.900 1.621 RESID 314 (S): CB 63.330 63.330 64.279 -0.950 RESID 314 (S): H 10.420 10.420 8.004 2.416 RESID 315 (C): N 125.169 125.169 126.475 -1.306 RESID 315 (C): HA 4.701 4.701 4.536 0.165 RESID 315 (C): C 176.863 176.863 175.710 1.153 RESID 315 (C): CA 58.063 58.063 58.177 -0.114 RESID 315 (C): CB 32.418 32.418 25.776 6.642 RESID 315 (C): H 9.167 9.167 8.868 0.299 RESID 316 (K): N 127.185 127.185 125.839 1.346 RESID 316 (K): HA 3.986 3.986 3.992 -0.006 RESID 316 (K): C 176.325 176.325 177.243 -0.918 RESID 316 (K): CA 57.907 57.907 58.309 -0.402 RESID 316 (K): CB 31.933 31.933 32.283 -0.350 RESID 316 (K): H 8.968 8.968 8.073 0.895 RESID 317 (H): N 121.605 121.605 117.912 3.693 RESID 317 (H): HA 4.360 4.360 4.493 -0.133 RESID 317 (H): C 176.401 176.401 175.388 1.013 RESID 317 (H): CA 59.410 59.410 57.405 2.005 RESID 317 (H): CB 31.017 31.017 29.672 1.345 RESID 317 (H): H 8.874 8.874 7.756 1.118 RESID 318 (C): N 115.147 115.147 117.679 -2.532 RESID 318 (C): HA 4.843 4.843 4.717 0.126 RESID 318 (C): C 176.920 176.920 173.859 3.061 RESID 318 (C): CA 57.926 57.926 57.469 0.457 RESID 318 (C): CB 31.925 31.925 28.601 3.325 RESID 318 (C): H 8.086 8.086 7.726 0.360 RESID 319 (K): N 119.689 119.689 124.465 -4.776 RESID 319 (K): HA 3.883 3.883 4.182 -0.299 RESID 319 (K): C 174.683 174.683 176.876 -2.193 RESID 319 (K): CA 57.642 57.642 56.847 0.794 RESID 319 (K): CB 28.435 28.435 31.997 -3.562 RESID 319 (K): H 7.912 7.912 8.503 -0.591 RESID 320 (D): N 117.512 117.512 118.256 -0.744 RESID 320 (D): HA 4.201 4.201 4.460 -0.259 RESID 320 (D): C 174.868 174.868 174.754 0.114 RESID 320 (D): CA 54.471 54.471 54.499 -0.028 RESID 320 (D): CB 38.265 38.265 39.615 -1.350 RESID 320 (D): H 8.883 8.883 7.692 1.191 RESID 321 (D): N 118.725 118.725 119.534 -0.809 RESID 321 (D): HA 4.563 4.563 4.629 -0.066 RESID 321 (D): C 177.139 177.139 177.110 0.029 RESID 321 (D): CA 53.378 53.378 53.625 -0.247 RESID 321 (D): CB 40.659 40.659 41.575 -0.916 RESID 321 (D): H 7.241 7.241 8.129 -0.888 RESID 322 (V): N 122.060 122.060 121.986 0.074 RESID 322 (V): HA 3.882 3.882 3.819 0.063 RESID 322 (V): C 176.673 176.673 176.805 -0.132 RESID 322 (V): CA 63.887 63.887 65.176 -1.289 RESID 322 (V): CB 31.268 31.268 32.381 -1.113 RESID 322 (V): H 8.059 8.059 8.314 -0.255 RESID 323 (N): N 117.724 117.724 116.656 1.068 RESID 323 (N): HA 4.708 4.708 4.646 0.062 RESID 323 (N): C 174.691 174.691 175.127 -0.436 RESID 323 (N): CA 53.828 53.828 54.211 -0.383 RESID 323 (N): CB 39.210 39.210 38.524 0.686 RESID 323 (N): H 8.507 8.507 8.371 0.136 RESID 324 (R): N 119.992 119.992 118.905 1.087 RESID 324 (R): HA 4.628 4.628 4.545 0.083 RESID 324 (R): C 175.853 175.853 174.796 1.057 RESID 324 (R): CA 54.539 54.539 55.166 -0.627 RESID 324 (R): CB 32.345 32.345 31.354 0.991 RESID 324 (R): H 7.961 7.961 7.249 0.712 RESID 325 (L): N 123.936 123.936 125.143 -1.207 RESID 325 (L): HA 4.429 4.429 4.503 -0.074 RESID 325 (L): C 177.619 177.619 176.299 1.320 RESID 325 (L): CA 54.733 54.733 54.365 0.368 RESID 325 (L): CB 42.503 42.503 44.487 -1.984 RESID 325 (L): H 8.450 8.450 8.393 0.057 RESID 326 (C): N 123.654 123.654 122.424 1.230 RESID 326 (C): HA 4.452 4.452 4.826 -0.374 RESID 326 (C): C 174.465 174.465 175.354 -0.889 RESID 326 (C): CA 60.451 60.451 56.734 3.716 RESID 326 (C): CB 32.704 32.704 31.284 1.420 RESID 326 (C): H 9.287 9.287 8.615 0.672 RESID 327 (R): N 126.783 126.783 121.510 5.273 RESID 327 (R): HA 4.590 4.590 4.196 0.394 RESID 327 (R): C 175.080 175.080 177.386 -2.306 RESID 327 (R): CA 56.306 56.306 58.944 -2.638 RESID 327 (R): CB 29.088 29.088 30.029 -0.941 RESID 327 (R): H 8.884 8.884 8.630 0.254 RESID 328 (V): N 122.803 122.803 117.562 5.241 RESID 328 (V): HA 4.120 4.120 3.903 0.217 RESID 328 (V): C 176.606 176.606 176.967 -0.361 RESID 328 (V): CA 65.689 65.689 65.302 0.387 RESID 328 (V): CB 32.255 32.255 31.866 0.389 RESID 328 (V): H 9.057 9.057 7.753 1.304 RESID 329 (C): N 117.585 117.585 114.219 3.366 RESID 329 (C): HA 4.963 4.963 4.505 0.458 RESID 329 (C): C 174.506 174.506 175.368 -0.862 RESID 329 (C): CA 58.198 58.198 58.628 -0.430 RESID 329 (C): CB 31.534 31.534 26.778 4.756 RESID 329 (C): H 8.360 8.360 7.738 0.622 RESID 330 (A): N 130.535 130.535 121.956 8.579 RESID 330 (A): HA 4.570 4.570 4.406 0.164 RESID 330 (A): C 174.982 174.982 175.529 -0.547 RESID 330 (A): CA 50.436 50.436 50.996 -0.560 RESID 330 (A): CB 19.294 19.294 20.087 -0.793 RESID 330 (A): H 7.056 7.056 8.137 -1.081 RESID 331 (C): N 118.433 118.433 119.853 -1.420 RESID 331 (C): HA 3.599 3.599 4.588 -0.989 RESID 331 (C): C 177.945 177.945 176.294 1.651 RESID 331 (C): CA 60.060 60.060 60.484 -0.424 RESID 331 (C): CB 30.473 30.473 26.796 3.677 RESID 331 (C): H 7.091 7.091 8.595 -1.504 RESID 332 (H): N 127.771 127.771 126.304 1.467 RESID 332 (H): HA 4.765 4.765 4.314 0.451 RESID 332 (H): C 174.374 174.374 175.912 -1.538 RESID 332 (H): CA 56.249 56.249 60.119 -3.870 RESID 332 (H): CB 29.003 29.003 29.904 -0.901 RESID 332 (H): H 9.757 9.757 8.989 0.768 RESID 333 (L): N 117.836 117.836 116.124 1.712 RESID 333 (L): HA 4.585 4.585 4.164 0.421 RESID 333 (L): C 177.642 177.642 176.822 0.820 RESID 333 (L): CA 55.702 55.702 55.920 -0.218 RESID 333 (L): CB 42.993 42.993 42.447 0.546 RESID 333 (L): H 8.802 8.802 7.862 0.940 RESID 334 (C): N 118.297 118.297 116.327 1.970 RESID 334 (C): HA 5.077 5.077 4.781 0.296 RESID 334 (C): C 176.751 176.751 174.704 2.047 RESID 334 (C): CA 58.842 58.842 56.440 2.402 RESID 334 (C): CB 32.434 32.434 27.854 4.580 RESID 334 (C): H 8.331 8.331 7.798 0.533 RESID 335 (G): N 115.884 115.884 112.156 3.728 RESID 335 (G): C 172.074 172.074 173.799 -1.725 RESID 335 (G): CA 45.752 45.752 45.092 0.660 RESID 335 (G): H 8.620 8.620 8.601 0.019 RESID 336 (G): N 111.245 111.245 110.576 0.669 RESID 336 (G): C 174.098 174.098 173.667 0.431 RESID 336 (G): CA 45.070 45.070 45.419 -0.349 RESID 336 (G): H 9.584 9.584 7.565 2.019 RESID 337 (R): N 118.756 118.756 120.104 -1.348 RESID 337 (R): HA 4.413 4.413 4.484 -0.071 RESID 337 (R): C 177.621 177.621 177.361 0.260 RESID 337 (R): CA 55.378 55.378 56.020 -0.642 RESID 337 (R): CB 31.238 31.238 30.375 0.864 RESID 337 (R): H 8.831 8.831 8.636 0.195 RESID 338 (Q): N 120.886 120.886 118.852 2.034 RESID 338 (Q): HA 4.363 4.363 4.092 0.271 RESID 338 (Q): C 176.249 176.249 176.008 0.241 RESID 338 (Q): CA 55.665 55.665 58.229 -2.564 RESID 338 (Q): CB 27.891 27.891 28.878 -0.987 RESID 338 (Q): H 9.579 9.579 8.109 1.470 RESID 339 (D): N 117.642 117.642 114.758 2.884 RESID 339 (D): HA 4.636 4.636 4.839 -0.203 RESID 339 (D): CB 41.238 41.238 40.752 0.486 RESID 339 (D): H 9.693 9.693 8.163 1.530 RESID 340 (P): HA 4.140 4.140 4.212 -0.072 RESID 340 (P): C 177.556 177.556 177.782 -0.226 RESID 340 (P): CA 65.903 65.903 64.502 1.401 RESID 340 (P): CB 30.065 30.065 31.959 -1.893 RESID 341 (D): N 114.662 114.662 118.699 -4.037 RESID 341 (D): HA 4.614 4.614 4.551 0.063 RESID 341 (D): C 176.392 176.392 176.668 -0.276 RESID 341 (D): CA 54.520 54.520 55.536 -1.016 RESID 341 (D): CB 39.193 39.193 40.131 -0.938 RESID 341 (D): H 9.202 9.202 8.250 0.952 RESID 342 (K): N 117.738 117.738 117.715 0.023 RESID 342 (K): HA 4.382 4.382 4.364 0.018 RESID 342 (K): C 174.980 174.980 174.901 0.079 RESID 342 (K): CA 54.594 54.594 55.278 -0.684 RESID 342 (K): CB 33.805 33.805 32.139 1.666 RESID 342 (K): H 8.116 8.116 7.249 0.867 RESID 343 (Q): N 119.246 119.246 118.915 0.331 RESID 343 (Q): HA 4.493 4.493 4.281 0.212 RESID 343 (Q): C 176.159 176.159 174.936 1.223 RESID 343 (Q): CA 53.540 53.540 54.936 -1.396 RESID 343 (Q): CB 29.296 29.296 30.021 -0.725 RESID 343 (Q): H 7.132 7.132 7.222 -0.090 RESID 344 (L): N 125.242 125.242 125.719 -0.477 RESID 344 (L): HA 4.296 4.296 4.650 -0.354 RESID 344 (L): CA 53.487 53.487 54.254 -0.767 RESID 344 (L): CB 44.468 44.468 44.552 -0.084 RESID 344 (L): H 8.226 8.226 8.634 -0.408 RESID 345 (M): N 118.991 118.991 125.082 -6.091 RESID 345 (M): HA 5.427 5.427 4.870 0.557 RESID 345 (M): C 175.081 175.081 175.017 0.064 RESID 345 (M): CA 53.093 53.093 53.894 -0.801 RESID 345 (M): CB 32.895 32.895 35.423 -2.528 RESID 345 (M): H 8.116 8.116 8.280 -0.164 RESID 346 (C): N 124.820 124.820 126.888 -2.068 RESID 346 (C): HA 4.757 4.757 4.912 -0.155 RESID 346 (C): C 177.970 177.970 175.964 2.006 RESID 346 (C): CA 59.850 59.850 58.521 1.329 RESID 346 (C): CB 32.364 32.364 29.080 3.284 RESID 346 (C): H 9.099 9.099 8.545 0.554 RESID 347 (D): N 129.475 129.475 127.382 2.093 RESID 347 (D): HA 4.620 4.620 4.438 0.182 RESID 347 (D): C 174.931 174.931 177.197 -2.266 RESID 347 (D): CA 57.814 57.814 56.708 1.106 RESID 347 (D): CB 40.994 40.994 40.932 0.062 RESID 347 (D): H 9.178 9.178 8.982 0.196 RESID 348 (E): N 124.114 124.114 117.940 6.174 RESID 348 (E): HA 4.869 4.869 4.263 0.606 RESID 348 (E): C 176.511 176.511 176.922 -0.411 RESID 348 (E): CA 58.534 58.534 57.605 0.929 RESID 348 (E): CB 30.489 30.489 30.126 0.363 RESID 348 (E): H 9.609 9.609 8.392 1.217 RESID 349 (C): N 118.871 118.871 115.744 3.127 RESID 349 (C): HA 4.804 4.804 4.677 0.127 RESID 349 (C): CB 32.123 32.123 30.489 1.634 RESID 349 (C): H 8.537 8.537 7.673 0.864 RESID 350 (D): HA 4.463 4.463 4.596 -0.133 RESID 350 (D): CA 55.030 55.030 54.344 0.686 RESID 350 (D): CB 41.492 41.492 39.534 1.958 RESID 351 (M): N 117.052 117.052 118.785 -1.733 RESID 351 (M): HA 4.521 4.521 4.547 -0.026 RESID 351 (M): C 173.531 173.531 174.448 -0.917 RESID 351 (M): CA 54.766 54.766 55.046 -0.280 RESID 351 (M): CB 34.622 34.622 35.319 -0.697 RESID 351 (M): H 8.096 8.096 7.202 0.894 RESID 352 (A): N 123.002 123.002 122.501 0.501 RESID 352 (A): HA 5.428 5.428 4.724 0.704 RESID 352 (A): C 177.418 177.418 175.933 1.485 RESID 352 (A): CA 50.034 50.034 49.976 0.058 RESID 352 (A): CB 21.772 21.772 21.767 0.005 RESID 352 (A): H 8.544 8.544 7.953 0.591 RESID 353 (F): N 116.022 116.022 116.898 -0.876 RESID 353 (F): HA 5.152 5.152 4.785 0.367 RESID 353 (F): C 176.914 176.914 176.507 0.407 RESID 353 (F): CA 56.418 56.418 56.977 -0.559 RESID 353 (F): CB 43.159 43.159 40.981 2.178 RESID 353 (F): H 9.096 9.096 8.015 1.081 RESID 354 (H): N 124.101 124.101 124.389 -0.288 RESID 354 (H): HA 4.640 4.640 4.447 0.193 RESID 354 (H): C 180.369 180.369 176.601 3.768 RESID 354 (H): CA 58.792 58.792 57.178 1.614 RESID 354 (H): CB 31.074 31.074 30.228 0.846 RESID 354 (H): H 9.411 9.411 9.048 0.363 RESID 355 (I): N 115.009 115.009 118.152 -3.143 RESID 355 (I): HA 3.940 3.940 3.669 0.271 RESID 355 (I): C 175.470 175.470 176.893 -1.423 RESID 355 (I): CA 65.585 65.585 64.471 1.114 RESID 355 (I): CB 36.300 36.300 36.937 -0.637 RESID 355 (I): H 8.608 8.608 7.825 0.783 RESID 356 (Y): N 110.679 110.679 118.334 -7.655 RESID 356 (Y): HA 4.803 4.803 4.259 0.544 RESID 356 (Y): C 177.068 177.068 176.574 0.494 RESID 356 (Y): CA 54.982 54.982 60.902 -5.920 RESID 356 (Y): CB 36.755 36.755 37.525 -0.770 RESID 356 (Y): H 6.124 6.124 7.850 -1.726 RESID 357 (C): N 121.562 121.562 117.855 3.707 RESID 357 (C): HA 4.521 4.521 3.454 1.067 RESID 357 (C): C 174.859 174.859 176.622 -1.763 RESID 357 (C): CA 62.320 62.320 60.518 1.802 RESID 357 (C): CB 30.913 30.913 26.803 4.110 RESID 357 (C): H 7.611 7.611 7.041 0.570 RESID 358 (L): N 119.045 119.045 118.772 0.273 RESID 358 (L): HA 4.021 4.021 4.119 -0.098 RESID 358 (L): C 178.009 178.009 177.148 0.861 RESID 358 (L): CA 55.269 55.269 56.634 -1.365 RESID 358 (L): CB 43.900 43.900 42.573 1.327 RESID 358 (L): H 6.411 6.411 8.258 -1.847 RESID 359 (D): N 117.081 117.081 117.817 -0.736 RESID 359 (D): HA 4.883 4.883 4.451 0.432 RESID 359 (D): CA 50.148 50.148 54.382 -4.234 RESID 359 (D): CB 43.474 43.474 40.203 3.271 RESID 359 (D): H 8.156 8.156 8.300 -0.144 RESID 361 (P): HA 4.468 4.468 4.247 0.221 RESID 361 (P): C 177.756 177.756 176.384 1.372 RESID 361 (P): CA 63.126 63.126 63.714 -0.588 RESID 361 (P): CB 32.529 32.529 31.605 0.924 RESID 362 (L): N 120.920 120.920 119.521 1.399 RESID 362 (L): HA 4.758 4.758 4.333 0.425 RESID 362 (L): C 177.381 177.381 178.234 -0.853 RESID 362 (L): CA 53.240 53.240 54.461 -1.221 RESID 362 (L): CB 43.893 43.893 42.217 1.676 RESID 362 (L): H 7.819 7.819 7.300 0.519 RESID 363 (S): N 115.231 115.231 117.031 -1.800 RESID 363 (S): HA 4.367 4.367 4.404 -0.037 RESID 363 (S): C 174.081 174.081 174.190 -0.109 RESID 363 (S): CA 59.311 59.311 58.606 0.705 RESID 363 (S): CB 63.714 63.714 61.076 2.638 RESID 363 (S): H 8.914 8.914 8.640 0.274 RESID 364 (S): N 112.875 112.875 116.576 -3.701 RESID 364 (S): HA 4.455 4.455 4.186 0.269 RESID 364 (S): C 173.006 173.006 173.560 -0.554 RESID 364 (S): CA 56.612 56.612 60.199 -3.587 RESID 364 (S): CB 65.059 65.059 62.752 2.307 RESID 364 (S): H 7.479 7.479 8.422 -0.943 RESID 365 (V): N 123.167 123.167 119.031 4.136 RESID 365 (V): HA 3.865 3.865 4.405 -0.540 RESID 365 (V): CA 61.284 61.284 58.697 2.587 RESID 365 (V): CB 32.126 32.126 33.068 -0.942 RESID 365 (V): H 8.728 8.728 8.116 0.612 RESID 366 (P): HA 4.407 4.407 4.744 -0.337 RESID 366 (P): C 175.813 175.813 176.512 -0.699 RESID 366 (P): CA 63.409 63.409 62.167 1.242 RESID 366 (P): CB 32.350 32.350 30.258 2.092 RESID 367 (S): N 116.072 116.072 114.509 1.563 RESID 367 (S): HA 4.412 4.412 4.299 0.113 RESID 367 (S): C 174.797 174.797 175.234 -0.437 RESID 367 (S): CA 58.597 58.597 58.553 0.044 RESID 367 (S): CB 64.443 64.443 63.073 1.370 RESID 367 (S): H 8.670 8.670 7.768 0.902 RESID 368 (E): N 122.594 122.594 119.703 2.891 RESID 368 (E): HA 4.175 4.175 4.134 0.041 RESID 368 (E): C 176.420 176.420 176.318 0.102 RESID 368 (E): CA 57.835 57.835 57.842 -0.007 RESID 368 (E): CB 30.845 30.845 29.829 1.016 RESID 368 (E): H 8.745 8.745 8.266 0.479 RESID 369 (D): N 120.677 120.677 117.077 3.600 RESID 369 (D): HA 4.330 4.330 4.808 -0.478 RESID 369 (D): C 174.213 174.213 175.228 -1.015 RESID 369 (D): CA 57.221 57.221 52.333 4.888 RESID 369 (D): CB 41.352 41.352 42.202 -0.850 RESID 369 (D): H 8.630 8.630 7.539 1.091 RESID 370 (E): N 115.529 115.529 119.382 -3.853 RESID 370 (E): HA 4.846 4.846 4.241 0.605 RESID 370 (E): C 175.061 175.061 175.601 -0.540 RESID 370 (E): CA 54.365 54.365 57.610 -3.245 RESID 370 (E): CB 32.333 32.333 30.328 2.005 RESID 370 (E): H 7.837 7.837 8.529 -0.692 RESID 371 (W): N 123.853 123.853 125.133 -1.280 RESID 371 (W): HA 4.312 4.312 4.514 -0.202 RESID 371 (W): C 171.613 171.613 174.087 -2.474 RESID 371 (W): CA 59.719 59.719 56.569 3.150 RESID 371 (W): CB 31.138 31.138 31.926 -0.788 RESID 371 (W): H 9.168 9.168 8.297 0.871 RESID 372 (Y): N 122.789 122.789 123.919 -1.130 RESID 372 (Y): HA 5.233 5.233 5.001 0.232 RESID 372 (Y): C 173.878 173.878 175.349 -1.471 RESID 372 (Y): CA 54.847 54.847 55.223 -0.376 RESID 372 (Y): CB 41.441 41.441 39.369 2.072 RESID 372 (Y): H 6.917 6.917 7.530 -0.613 RESID 373 (C): N 127.559 127.559 122.866 4.693 RESID 373 (C): HA 3.494 3.494 4.748 -1.254 RESID 373 (C): CA 57.469 57.469 58.017 -0.548 RESID 373 (C): H 9.330 9.330 9.171 0.159 RESID 374 (P): C 178.009 178.009 178.302 -0.293 RESID 374 (P): CA 65.394 65.394 66.070 -0.676 RESID 374 (P): CB 32.145 32.145 31.912 0.233 RESID 375 (E): N 116.741 116.741 116.521 0.220 RESID 375 (E): HA 4.227 4.227 4.096 0.131 RESID 375 (E): C 177.139 177.139 178.718 -1.579 RESID 375 (E): CA 58.436 58.436 59.098 -0.662 RESID 375 (E): CB 30.814 30.814 28.604 2.210 RESID 375 (E): H 8.142 8.142 8.780 -0.638 RESID 376 (C): N 122.428 122.428 119.300 3.128 RESID 376 (C): HA 4.038 4.038 4.285 -0.247 RESID 376 (C): C 176.671 176.671 177.063 -0.392 RESID 376 (C): CA 62.516 62.516 61.237 1.278 RESID 376 (C): CB 31.207 31.207 26.015 5.192 RESID 376 (C): H 8.084 8.084 7.624 0.460 RESID 377 (R): N 117.649 117.649 117.994 -0.345 RESID 377 (R): HA 3.930 3.930 4.055 -0.125 RESID 377 (R): C 175.223 175.223 175.981 -0.758 RESID 377 (R): CA 56.343 56.343 57.349 -1.006 RESID 377 (R): CB 30.723 30.723 30.457 0.266 RESID 377 (R): H 7.867 7.867 8.223 -0.356 RESID 378 (N): N 119.704 119.704 115.658 4.046 RESID 378 (N): HA 4.695 4.695 4.405 0.290 RESID 378 (N): C 173.930 173.930 174.608 -0.678 RESID 378 (N): CA 53.133 53.133 53.819 -0.687 RESID 378 (N): CB 39.437 39.437 37.093 2.344 RESID 378 (N): H 8.216 8.216 7.940 0.276 N HA C CA CB H RESID 313 (P): ----- -0.208 0.370 -0.360 -0.601 ----- RESID 314 (S): 3.706 -0.049 -0.066 1.621 -0.950 2.416 RESID 315 (C): -1.306 0.165 1.153 -0.114 6.642 0.299 RESID 316 (K): 1.346 -0.006 -0.918 -0.402 -0.350 0.895 RESID 317 (H): 3.693 -0.133 1.013 2.005 1.345 1.118 RESID 318 (C): -2.532 0.126 3.061 0.457 3.325 0.360 RESID 319 (K): -4.776 -0.299 -2.193 0.794 -3.562 -0.591 RESID 320 (D): -0.744 -0.259 0.114 -0.028 -1.350 1.191 RESID 321 (D): -0.809 -0.066 0.029 -0.247 -0.916 -0.888 RESID 322 (V): 0.074 0.063 -0.132 -1.289 -1.113 -0.255 RESID 323 (N): 1.068 0.062 -0.436 -0.383 0.686 0.136 RESID 324 (R): 1.087 0.083 1.057 -0.627 0.991 0.712 RESID 325 (L): -1.207 -0.074 1.320 0.368 -1.984 0.057 RESID 326 (C): 1.230 -0.374 -0.889 3.716 1.420 0.672 RESID 327 (R): 5.273 0.394 -2.306 -2.638 -0.941 0.254 RESID 328 (V): 5.241 0.217 -0.361 0.387 0.389 1.304 RESID 329 (C): 3.366 0.458 -0.862 -0.430 4.756 0.622 RESID 330 (A): 8.579 0.164 -0.547 -0.560 -0.793 -1.081 RESID 331 (C): -1.420 -0.989 1.651 -0.424 3.677 -1.504 RESID 332 (H): 1.467 0.451 -1.538 -3.870 -0.901 0.768 RESID 333 (L): 1.712 0.421 0.820 -0.218 0.546 0.940 RESID 334 (C): 1.970 0.296 2.047 2.402 4.580 0.533 RESID 335 (G): 3.728 ----- -1.725 0.660 ----- 0.019 RESID 336 (G): 0.669 ----- 0.431 -0.349 ----- 2.019 RESID 337 (R): -1.348 -0.071 0.260 -0.642 0.864 0.195 RESID 338 (Q): 2.034 0.271 0.241 -2.564 -0.987 1.470 RESID 339 (D): 2.884 -0.203 ----- ----- 0.486 1.530 RESID 340 (P): ----- -0.072 -0.226 1.401 -1.893 ----- RESID 341 (D): -4.037 0.063 -0.276 -1.016 -0.938 0.952 RESID 342 (K): 0.023 0.018 0.079 -0.684 1.666 0.867 RESID 343 (Q): 0.331 0.212 1.223 -1.396 -0.725 -0.090 RESID 344 (L): -0.477 -0.354 ----- -0.767 -0.084 -0.408 RESID 345 (M): -6.091 0.557 0.064 -0.801 -2.528 -0.164 RESID 346 (C): -2.068 -0.155 2.006 1.329 3.284 0.554 RESID 347 (D): 2.093 0.182 -2.266 1.106 0.062 0.196 RESID 348 (E): 6.174 0.606 -0.411 0.929 0.363 1.217 RESID 349 (C): 3.127 0.127 ----- ----- 1.634 0.864 RESID 350 (D): ----- -0.133 ----- 0.686 1.958 ----- RESID 351 (M): -1.733 -0.026 -0.917 -0.280 -0.697 0.894 RESID 352 (A): 0.501 0.704 1.485 0.058 0.005 0.591 RESID 353 (F): -0.876 0.367 0.407 -0.559 2.178 1.081 RESID 354 (H): -0.288 0.193 3.768 1.614 0.846 0.363 RESID 355 (I): -3.143 0.271 -1.423 1.114 -0.637 0.783 RESID 356 (Y): -7.655 0.544 0.494 -5.920 -0.770 -1.726 RESID 357 (C): 3.707 1.067 -1.763 1.802 4.110 0.570 RESID 358 (L): 0.273 -0.098 0.861 -1.365 1.327 -1.847 RESID 359 (D): -0.736 0.432 ----- -4.234 3.271 -0.144 RESID 361 (P): ----- 0.221 1.372 -0.588 0.924 ----- RESID 362 (L): 1.399 0.425 -0.853 -1.221 1.676 0.519 RESID 363 (S): -1.800 -0.037 -0.109 0.705 2.638 0.274 RESID 364 (S): -3.701 0.269 -0.554 -3.587 2.307 -0.943 RESID 365 (V): 4.136 -0.540 ----- 2.587 -0.942 0.612 RESID 366 (P): ----- -0.337 -0.699 1.242 2.092 ----- RESID 367 (S): 1.563 0.113 -0.437 0.044 1.370 0.902 RESID 368 (E): 2.891 0.041 0.102 -0.007 1.016 0.479 RESID 369 (D): 3.600 -0.478 -1.015 4.888 -0.850 1.091 RESID 370 (E): -3.853 0.605 -0.540 -3.245 2.005 -0.692 RESID 371 (W): -1.280 -0.202 -2.474 3.150 -0.788 0.871 RESID 372 (Y): -1.130 0.232 -1.471 -0.376 2.072 -0.613 RESID 373 (C): 4.693 -1.254 ----- -0.548 ----- 0.159 RESID 374 (P): ----- ----- -0.293 -0.676 0.233 ----- RESID 375 (E): 0.220 0.131 -1.579 -0.662 2.210 -0.638 RESID 376 (C): 3.128 -0.247 -0.392 1.278 5.192 0.460 RESID 377 (R): -0.345 -0.125 -0.758 -1.006 0.266 -0.356 RESID 378 (N): 4.046 0.290 -0.678 -0.687 2.344 0.276 DATA CS_STAT_INFO N RMS: 3.085 ppm Count: 60 Average Difference: -0.607 +/- 3.050 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 68 Average Difference: -0.036 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.264 ppm Count: 58 Average Difference: 0.098 +/- 1.271 ppm DATA CS_STAT_INFO CA RMS: 1.793 ppm Count: 64 Average Difference: 0.131 +/- 1.802 ppm DATA CS_STAT_INFO CB RMS: 2.138 ppm Count: 62 Average Difference: -0.830 +/- 1.986 ppm DATA CS_STAT_INFO HN RMS: 0.898 ppm Count: 60 Average Difference: -0.328 +/- 0.844 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 111.478 -1.193 RESID 312 (G): CA 44.523 44.523 44.701 -0.178 RESID 312 (G): H 7.817 7.817 8.433 -0.616 RESID 313 (P): HA 4.415 4.415 4.400 0.015 RESID 313 (P): C 176.854 176.854 177.073 -0.219 RESID 313 (P): CA 62.562 62.562 63.175 -0.613 RESID 313 (P): CB 31.580 31.580 32.138 -0.558 RESID 314 (S): N 120.611 120.611 115.174 5.437 RESID 314 (S): HA 4.298 4.298 4.333 -0.035 RESID 314 (S): C 174.802 174.802 174.242 0.560 RESID 314 (S): CA 60.521 60.521 58.511 2.010 RESID 314 (S): CB 63.330 63.330 63.858 -0.528 RESID 314 (S): H 10.420 10.420 7.973 2.447 RESID 315 (C): N 125.169 125.169 125.102 0.067 RESID 315 (C): HA 4.701 4.701 4.649 0.052 RESID 315 (C): C 176.863 176.863 175.840 1.023 RESID 315 (C): CA 58.063 58.063 58.316 -0.253 RESID 315 (C): CB 32.418 32.418 28.095 4.323 RESID 315 (C): H 9.167 9.167 8.869 0.298 RESID 316 (K): N 127.185 127.185 127.462 -0.277 RESID 316 (K): HA 3.986 3.986 4.001 -0.015 RESID 316 (K): C 176.325 176.325 177.819 -1.494 RESID 316 (K): CA 57.907 57.907 59.148 -1.241 RESID 316 (K): CB 31.933 31.933 32.203 -0.270 RESID 316 (K): H 8.968 8.968 8.862 0.106 RESID 317 (H): N 121.605 121.605 120.550 1.055 RESID 317 (H): HA 4.360 4.360 4.393 -0.033 RESID 317 (H): C 176.401 176.401 174.160 2.241 RESID 317 (H): CA 59.410 59.410 58.231 1.179 RESID 317 (H): CB 31.017 31.017 29.966 1.051 RESID 317 (H): H 8.874 8.874 8.655 0.219 RESID 318 (C): N 115.147 115.147 116.799 -1.652 RESID 318 (C): HA 4.843 4.843 4.858 -0.015 RESID 318 (C): C 176.920 176.920 174.698 2.222 RESID 318 (C): CA 57.926 57.926 56.561 1.365 RESID 318 (C): CB 31.925 31.925 27.264 4.661 RESID 318 (C): H 8.086 8.086 7.941 0.145 RESID 319 (K): N 119.689 119.689 123.214 -3.525 RESID 319 (K): HA 3.883 3.883 4.168 -0.285 RESID 319 (K): C 174.683 174.683 176.621 -1.938 RESID 319 (K): CA 57.642 57.642 58.828 -1.186 RESID 319 (K): CB 28.435 28.435 32.754 -4.319 RESID 319 (K): H 7.912 7.912 8.582 -0.670 RESID 320 (D): N 117.512 117.512 111.405 6.107 RESID 320 (D): HA 4.201 4.201 4.635 -0.434 RESID 320 (D): C 174.868 174.868 174.585 0.283 RESID 320 (D): CA 54.471 54.471 53.007 1.464 RESID 320 (D): CB 38.265 38.265 39.963 -1.698 RESID 320 (D): H 8.883 8.883 8.105 0.778 RESID 321 (D): N 118.725 118.725 121.414 -2.689 RESID 321 (D): HA 4.563 4.563 4.737 -0.174 RESID 321 (D): C 177.139 177.139 176.963 0.176 RESID 321 (D): CA 53.378 53.378 54.350 -0.972 RESID 321 (D): CB 40.659 40.659 41.367 -0.708 RESID 321 (D): H 7.241 7.241 8.192 -0.951 RESID 322 (V): N 122.060 122.060 124.049 -1.989 RESID 322 (V): HA 3.882 3.882 3.813 0.069 RESID 322 (V): C 176.673 176.673 176.907 -0.234 RESID 322 (V): CA 63.887 63.887 64.579 -0.692 RESID 322 (V): CB 31.268 31.268 32.099 -0.831 RESID 322 (V): H 8.059 8.059 8.535 -0.476 RESID 323 (N): N 117.724 117.724 116.998 0.726 RESID 323 (N): HA 4.708 4.708 4.743 -0.035 RESID 323 (N): C 174.691 174.691 176.054 -1.363 RESID 323 (N): CA 53.828 53.828 54.119 -0.291 RESID 323 (N): CB 39.210 39.210 38.851 0.359 RESID 323 (N): H 8.507 8.507 8.213 0.294 RESID 324 (R): N 119.992 119.992 120.304 -0.312 RESID 324 (R): HA 4.628 4.628 4.390 0.238 RESID 324 (R): C 175.853 175.853 175.075 0.778 RESID 324 (R): CA 54.539 54.539 55.392 -0.853 RESID 324 (R): CB 32.345 32.345 28.866 3.479 RESID 324 (R): H 7.961 7.961 8.224 -0.263 RESID 325 (L): N 123.936 123.936 123.882 0.054 RESID 325 (L): HA 4.429 4.429 4.510 -0.081 RESID 325 (L): C 177.619 177.619 176.565 1.054 RESID 325 (L): CA 54.733 54.733 54.012 0.721 RESID 325 (L): CB 42.503 42.503 44.189 -1.686 RESID 325 (L): H 8.450 8.450 7.744 0.706 RESID 326 (C): N 123.654 123.654 120.792 2.862 RESID 326 (C): HA 4.452 4.452 4.101 0.351 RESID 326 (C): C 174.465 174.465 175.485 -1.020 RESID 326 (C): CA 60.451 60.451 56.524 3.927 RESID 326 (C): CB 32.704 32.704 29.749 2.955 RESID 326 (C): H 9.287 9.287 8.663 0.624 RESID 327 (R): N 126.783 126.783 118.911 7.872 RESID 327 (R): HA 4.590 4.590 4.471 0.119 RESID 327 (R): C 175.080 175.080 177.292 -2.212 RESID 327 (R): CA 56.306 56.306 56.763 -0.457 RESID 327 (R): CB 29.088 29.088 30.622 -1.534 RESID 327 (R): H 8.884 8.884 8.187 0.697 RESID 328 (V): N 122.803 122.803 119.574 3.229 RESID 328 (V): HA 4.120 4.120 3.841 0.279 RESID 328 (V): C 176.606 176.606 176.964 -0.358 RESID 328 (V): CA 65.689 65.689 65.313 0.376 RESID 328 (V): CB 32.255 32.255 32.030 0.225 RESID 328 (V): H 9.057 9.057 7.577 1.480 RESID 329 (C): N 117.585 117.585 113.388 4.197 RESID 329 (C): HA 4.963 4.963 4.541 0.422 RESID 329 (C): C 174.506 174.506 175.012 -0.506 RESID 329 (C): CA 58.198 58.198 57.030 1.168 RESID 329 (C): CB 31.534 31.534 27.451 4.083 RESID 329 (C): H 8.360 8.360 7.556 0.804 RESID 330 (A): N 130.535 130.535 122.944 7.591 RESID 330 (A): HA 4.570 4.570 4.523 0.047 RESID 330 (A): C 174.982 174.982 176.271 -1.289 RESID 330 (A): CA 50.436 50.436 50.715 -0.279 RESID 330 (A): CB 19.294 19.294 20.172 -0.878 RESID 330 (A): H 7.056 7.056 7.459 -0.403 RESID 331 (C): N 118.433 118.433 118.923 -0.490 RESID 331 (C): HA 3.599 3.599 4.609 -1.010 RESID 331 (C): C 177.945 177.945 175.875 2.070 RESID 331 (C): CA 60.060 60.060 59.953 0.107 RESID 331 (C): CB 30.473 30.473 27.762 2.711 RESID 331 (C): H 7.091 7.091 8.557 -1.466 RESID 332 (H): N 127.771 127.771 124.409 3.362 RESID 332 (H): HA 4.765 4.765 4.235 0.530 RESID 332 (H): C 174.374 174.374 175.924 -1.550 RESID 332 (H): CA 56.249 56.249 59.820 -3.571 RESID 332 (H): CB 29.003 29.003 29.884 -0.881 RESID 332 (H): H 9.757 9.757 8.881 0.876 RESID 333 (L): N 117.836 117.836 116.566 1.270 RESID 333 (L): HA 4.585 4.585 4.128 0.457 RESID 333 (L): C 177.642 177.642 178.771 -1.129 RESID 333 (L): CA 55.702 55.702 56.212 -0.510 RESID 333 (L): CB 42.993 42.993 42.461 0.532 RESID 333 (L): H 8.802 8.802 7.955 0.847 RESID 334 (C): N 118.297 118.297 116.945 1.352 RESID 334 (C): HA 5.077 5.077 4.400 0.677 RESID 334 (C): C 176.751 176.751 176.304 0.447 RESID 334 (C): CA 58.842 58.842 59.727 -0.885 RESID 334 (C): CB 32.434 32.434 27.450 4.984 RESID 334 (C): H 8.331 8.331 8.340 -0.009 RESID 335 (G): N 115.884 115.884 108.834 7.050 RESID 335 (G): C 172.074 172.074 173.937 -1.863 RESID 335 (G): CA 45.752 45.752 45.541 0.211 RESID 335 (G): H 8.620 8.620 8.429 0.191 RESID 336 (G): N 111.245 111.245 107.342 3.903 RESID 336 (G): C 174.098 174.098 172.277 1.821 RESID 336 (G): CA 45.070 45.070 44.335 0.735 RESID 336 (G): H 9.584 9.584 8.230 1.354 RESID 337 (R): N 118.756 118.756 119.847 -1.091 RESID 337 (R): HA 4.413 4.413 4.519 -0.106 RESID 337 (R): C 177.621 177.621 173.824 3.797 RESID 337 (R): CA 55.378 55.378 54.930 0.448 RESID 337 (R): CB 31.238 31.238 32.792 -1.554 RESID 337 (R): H 8.831 8.831 8.004 0.827 RESID 338 (Q): N 120.886 120.886 117.795 3.091 RESID 338 (Q): HA 4.363 4.363 3.514 0.849 RESID 338 (Q): C 176.249 176.249 173.244 3.005 RESID 338 (Q): CA 55.665 55.665 54.879 0.786 RESID 338 (Q): CB 27.891 27.891 29.648 -1.757 RESID 338 (Q): H 9.579 9.579 8.118 1.461 RESID 339 (D): N 117.642 117.642 121.475 -3.833 RESID 339 (D): HA 4.636 4.636 4.243 0.393 RESID 339 (D): CB 41.238 41.238 40.079 1.159 RESID 339 (D): H 9.693 9.693 7.620 2.073 RESID 340 (P): HA 4.140 4.140 4.154 -0.014 RESID 340 (P): C 177.556 177.556 177.512 0.044 RESID 340 (P): CA 65.903 65.903 64.637 1.266 RESID 340 (P): CB 30.065 30.065 31.772 -1.707 RESID 341 (D): N 114.662 114.662 116.728 -2.066 RESID 341 (D): HA 4.614 4.614 4.505 0.109 RESID 341 (D): C 176.392 176.392 176.904 -0.512 RESID 341 (D): CA 54.520 54.520 55.548 -1.028 RESID 341 (D): CB 39.193 39.193 40.713 -1.520 RESID 341 (D): H 9.202 9.202 8.614 0.588 RESID 342 (K): N 117.738 117.738 118.887 -1.149 RESID 342 (K): HA 4.382 4.382 4.516 -0.134 RESID 342 (K): C 174.980 174.980 174.583 0.397 RESID 342 (K): CA 54.594 54.594 55.866 -1.272 RESID 342 (K): CB 33.805 33.805 32.587 1.218 RESID 342 (K): H 8.116 8.116 7.762 0.354 RESID 343 (Q): N 119.246 119.246 123.031 -3.785 RESID 343 (Q): HA 4.493 4.493 4.521 -0.028 RESID 343 (Q): C 176.159 176.159 175.102 1.057 RESID 343 (Q): CA 53.540 53.540 55.207 -1.667 RESID 343 (Q): CB 29.296 29.296 29.756 -0.460 RESID 343 (Q): H 7.132 7.132 8.374 -1.242 RESID 344 (L): N 125.242 125.242 127.455 -2.213 RESID 344 (L): HA 4.296 4.296 4.821 -0.525 RESID 344 (L): CA 53.487 53.487 54.743 -1.256 RESID 344 (L): CB 44.468 44.468 44.304 0.164 RESID 344 (L): H 8.226 8.226 8.753 -0.527 RESID 345 (M): N 118.991 118.991 123.776 -4.785 RESID 345 (M): HA 5.427 5.427 4.927 0.500 RESID 345 (M): C 175.081 175.081 174.787 0.294 RESID 345 (M): CA 53.093 53.093 54.156 -1.063 RESID 345 (M): CB 32.895 32.895 36.130 -3.236 RESID 345 (M): H 8.116 8.116 8.355 -0.239 RESID 346 (C): N 124.820 124.820 125.405 -0.585 RESID 346 (C): HA 4.757 4.757 4.839 -0.082 RESID 346 (C): C 177.970 177.970 175.929 2.041 RESID 346 (C): CA 59.850 59.850 58.965 0.885 RESID 346 (C): CB 32.364 32.364 27.564 4.801 RESID 346 (C): H 9.099 9.099 8.368 0.731 RESID 347 (D): N 129.475 129.475 128.314 1.161 RESID 347 (D): HA 4.620 4.620 4.468 0.152 RESID 347 (D): C 174.931 174.931 177.100 -2.169 RESID 347 (D): CA 57.814 57.814 56.651 1.163 RESID 347 (D): CB 40.994 40.994 41.093 -0.099 RESID 347 (D): H 9.178 9.178 8.939 0.239 RESID 348 (E): N 124.114 124.114 117.675 6.439 RESID 348 (E): HA 4.869 4.869 4.157 0.712 RESID 348 (E): C 176.511 176.511 176.271 0.240 RESID 348 (E): CA 58.534 58.534 57.689 0.845 RESID 348 (E): CB 30.489 30.489 30.265 0.224 RESID 348 (E): H 9.609 9.609 8.514 1.095 RESID 349 (C): N 118.871 118.871 114.945 3.926 RESID 349 (C): HA 4.804 4.804 4.684 0.120 RESID 349 (C): CB 32.123 32.123 30.500 1.623 RESID 349 (C): H 8.537 8.537 7.395 1.142 RESID 350 (D): HA 4.463 4.463 4.499 -0.036 RESID 350 (D): CA 55.030 55.030 54.563 0.467 RESID 350 (D): CB 41.492 41.492 38.682 2.810 RESID 351 (M): N 117.052 117.052 119.213 -2.161 RESID 351 (M): HA 4.521 4.521 4.470 0.051 RESID 351 (M): C 173.531 173.531 175.007 -1.476 RESID 351 (M): CA 54.766 54.766 55.196 -0.430 RESID 351 (M): CB 34.622 34.622 34.347 0.275 RESID 351 (M): H 8.096 8.096 7.639 0.457 RESID 352 (A): N 123.002 123.002 124.399 -1.397 RESID 352 (A): HA 5.428 5.428 4.812 0.616 RESID 352 (A): C 177.418 177.418 176.394 1.024 RESID 352 (A): CA 50.034 50.034 50.496 -0.462 RESID 352 (A): CB 21.772 21.772 20.967 0.805 RESID 352 (A): H 8.544 8.544 8.120 0.424 RESID 353 (F): N 116.022 116.022 117.009 -0.987 RESID 353 (F): HA 5.152 5.152 4.794 0.358 RESID 353 (F): C 176.914 176.914 176.411 0.503 RESID 353 (F): CA 56.418 56.418 57.264 -0.846 RESID 353 (F): CB 43.159 43.159 41.219 1.940 RESID 353 (F): H 9.096 9.096 8.125 0.971 RESID 354 (H): N 124.101 124.101 125.883 -1.782 RESID 354 (H): HA 4.640 4.640 4.527 0.113 RESID 354 (H): C 180.369 180.369 176.598 3.771 RESID 354 (H): CA 58.792 58.792 56.316 2.476 RESID 354 (H): CB 31.074 31.074 29.922 1.152 RESID 354 (H): H 9.411 9.411 9.297 0.114 RESID 355 (I): N 115.009 115.009 120.938 -5.929 RESID 355 (I): HA 3.940 3.940 3.654 0.286 RESID 355 (I): C 175.470 175.470 176.241 -0.771 RESID 355 (I): CA 65.585 65.585 64.281 1.304 RESID 355 (I): CB 36.300 36.300 37.831 -1.531 RESID 355 (I): H 8.608 8.608 8.085 0.523 RESID 356 (Y): N 110.679 110.679 118.981 -8.302 RESID 356 (Y): HA 4.803 4.803 4.221 0.582 RESID 356 (Y): C 177.068 177.068 177.022 0.046 RESID 356 (Y): CA 54.982 54.982 62.047 -7.065 RESID 356 (Y): CB 36.755 36.755 37.838 -1.083 RESID 356 (Y): H 6.124 6.124 7.937 -1.813 RESID 357 (C): N 121.562 121.562 116.993 4.569 RESID 357 (C): HA 4.521 4.521 3.964 0.557 RESID 357 (C): C 174.859 174.859 176.212 -1.353 RESID 357 (C): CA 62.320 62.320 60.463 1.857 RESID 357 (C): CB 30.913 30.913 26.753 4.160 RESID 357 (C): H 7.611 7.611 7.831 -0.220 RESID 358 (L): N 119.045 119.045 118.716 0.329 RESID 358 (L): HA 4.021 4.021 4.159 -0.138 RESID 358 (L): C 178.009 178.009 176.632 1.377 RESID 358 (L): CA 55.269 55.269 56.717 -1.448 RESID 358 (L): CB 43.900 43.900 42.643 1.257 RESID 358 (L): H 6.411 6.411 8.388 -1.977 RESID 359 (D): N 117.081 117.081 116.896 0.185 RESID 359 (D): HA 4.883 4.883 4.444 0.439 RESID 359 (D): CA 50.148 50.148 54.178 -4.030 RESID 359 (D): CB 43.474 43.474 40.295 3.179 RESID 359 (D): H 8.156 8.156 7.782 0.374 RESID 361 (P): HA 4.468 4.468 4.275 0.193 RESID 361 (P): C 177.756 177.756 177.414 0.342 RESID 361 (P): CA 63.126 63.126 64.522 -1.396 RESID 361 (P): CB 32.529 32.529 31.500 1.029 RESID 362 (L): N 120.920 120.920 117.979 2.941 RESID 362 (L): HA 4.758 4.758 4.109 0.649 RESID 362 (L): C 177.381 177.381 178.053 -0.672 RESID 362 (L): CA 53.240 53.240 56.027 -2.787 RESID 362 (L): CB 43.893 43.893 41.601 2.292 RESID 362 (L): H 7.819 7.819 7.811 0.008 RESID 363 (S): N 115.231 115.231 112.650 2.581 RESID 363 (S): HA 4.367 4.367 4.112 0.255 RESID 363 (S): C 174.081 174.081 173.822 0.259 RESID 363 (S): CA 59.311 59.311 59.467 -0.155 RESID 363 (S): CB 63.714 63.714 62.768 0.946 RESID 363 (S): H 8.914 8.914 7.910 1.004 RESID 364 (S): N 112.875 112.875 114.393 -1.518 RESID 364 (S): HA 4.455 4.455 4.532 -0.077 RESID 364 (S): C 173.006 173.006 172.454 0.552 RESID 364 (S): CA 56.612 56.612 57.601 -0.989 RESID 364 (S): CB 65.059 65.059 64.462 0.597 RESID 364 (S): H 7.479 7.479 7.759 -0.280 RESID 365 (V): N 123.167 123.167 125.295 -2.128 RESID 365 (V): HA 3.865 3.865 4.255 -0.390 RESID 365 (V): CA 61.284 61.284 59.114 2.170 RESID 365 (V): CB 32.126 32.126 32.979 -0.853 RESID 365 (V): H 8.728 8.728 8.330 0.398 RESID 366 (P): HA 4.407 4.407 4.260 0.147 RESID 366 (P): C 175.813 175.813 177.100 -1.287 RESID 366 (P): CA 63.409 63.409 63.254 0.155 RESID 366 (P): CB 32.350 32.350 31.018 1.332 RESID 367 (S): N 116.072 116.072 112.326 3.746 RESID 367 (S): HA 4.412 4.412 4.229 0.183 RESID 367 (S): C 174.797 174.797 175.344 -0.547 RESID 367 (S): CA 58.597 58.597 59.758 -1.161 RESID 367 (S): CB 64.443 64.443 62.476 1.967 RESID 367 (S): H 8.670 8.670 7.992 0.678 RESID 368 (E): N 122.594 122.594 119.804 2.790 RESID 368 (E): HA 4.175 4.175 4.123 0.052 RESID 368 (E): C 176.420 176.420 176.909 -0.489 RESID 368 (E): CA 57.835 57.835 57.924 -0.089 RESID 368 (E): CB 30.845 30.845 29.802 1.043 RESID 368 (E): H 8.745 8.745 7.894 0.851 RESID 369 (D): N 120.677 120.677 117.612 3.065 RESID 369 (D): HA 4.330 4.330 4.807 -0.477 RESID 369 (D): C 174.213 174.213 175.067 -0.854 RESID 369 (D): CA 57.221 57.221 51.884 5.337 RESID 369 (D): CB 41.352 41.352 42.104 -0.752 RESID 369 (D): H 8.630 8.630 7.841 0.789 RESID 370 (E): N 115.529 115.529 119.531 -4.002 RESID 370 (E): HA 4.846 4.846 4.209 0.637 RESID 370 (E): C 175.061 175.061 175.189 -0.128 RESID 370 (E): CA 54.365 54.365 57.120 -2.756 RESID 370 (E): CB 32.333 32.333 28.045 4.288 RESID 370 (E): H 7.837 7.837 8.607 -0.770 RESID 371 (W): N 123.853 123.853 125.571 -1.718 RESID 371 (W): HA 4.312 4.312 4.556 -0.244 RESID 371 (W): C 171.613 171.613 173.816 -2.203 RESID 371 (W): CA 59.719 59.719 55.940 3.779 RESID 371 (W): CB 31.138 31.138 30.590 0.548 RESID 371 (W): H 9.168 9.168 7.965 1.203 RESID 372 (Y): N 122.789 122.789 121.826 0.963 RESID 372 (Y): HA 5.233 5.233 4.248 0.985 RESID 372 (Y): C 173.878 173.878 175.301 -1.423 RESID 372 (Y): CA 54.847 54.847 55.524 -0.677 RESID 372 (Y): CB 41.441 41.441 40.268 1.173 RESID 372 (Y): H 6.917 6.917 7.631 -0.714 RESID 373 (C): N 127.559 127.559 119.428 8.131 RESID 373 (C): HA 3.494 3.494 4.100 -0.606 RESID 373 (C): CA 57.469 57.469 56.343 1.127 RESID 373 (C): H 9.330 9.330 8.307 1.023 RESID 374 (P): C 178.009 178.009 178.178 -0.169 RESID 374 (P): CA 65.394 65.394 65.446 -0.052 RESID 374 (P): CB 32.145 32.145 31.856 0.289 RESID 375 (E): N 116.741 116.741 116.315 0.426 RESID 375 (E): HA 4.227 4.227 4.068 0.159 RESID 375 (E): C 177.139 177.139 177.892 -0.753 RESID 375 (E): CA 58.436 58.436 58.402 0.034 RESID 375 (E): CB 30.814 30.814 28.123 2.691 RESID 375 (E): H 8.142 8.142 8.346 -0.204 RESID 376 (C): N 122.428 122.428 119.204 3.224 RESID 376 (C): HA 4.038 4.038 4.149 -0.111 RESID 376 (C): C 176.671 176.671 176.895 -0.224 RESID 376 (C): CA 62.516 62.516 61.742 0.774 RESID 376 (C): CB 31.207 31.207 26.605 4.601 RESID 376 (C): H 8.084 8.084 7.634 0.450 RESID 377 (R): N 117.649 117.649 117.375 0.274 RESID 377 (R): HA 3.930 3.930 4.041 -0.111 RESID 377 (R): C 175.223 175.223 176.567 -1.344 RESID 377 (R): CA 56.343 56.343 58.423 -2.080 RESID 377 (R): CB 30.723 30.723 30.474 0.249 RESID 377 (R): H 7.867 7.867 7.922 -0.055 RESID 378 (N): N 119.704 119.704 112.137 7.567 RESID 378 (N): HA 4.695 4.695 4.635 0.060 RESID 378 (N): C 173.930 173.930 173.525 0.405 RESID 378 (N): CA 53.133 53.133 53.420 -0.287 RESID 378 (N): CB 39.437 39.437 40.233 -0.796 RESID 378 (N): H 8.216 8.216 7.479 0.737 N HA C CA CB H RESID 313 (P): ----- 0.015 -0.219 -0.613 -0.558 ----- RESID 314 (S): 5.437 -0.035 0.560 2.010 -0.528 2.447 RESID 315 (C): 0.067 0.052 1.023 -0.253 4.323 0.298 RESID 316 (K): -0.277 -0.015 -1.494 -1.241 -0.270 0.106 RESID 317 (H): 1.055 -0.033 2.241 1.179 1.051 0.219 RESID 318 (C): -1.652 -0.015 2.222 1.365 4.661 0.145 RESID 319 (K): -3.525 -0.285 -1.938 -1.186 -4.319 -0.670 RESID 320 (D): 6.107 -0.434 0.283 1.464 -1.698 0.778 RESID 321 (D): -2.689 -0.174 0.176 -0.972 -0.708 -0.951 RESID 322 (V): -1.989 0.069 -0.234 -0.692 -0.831 -0.476 RESID 323 (N): 0.726 -0.035 -1.363 -0.291 0.359 0.294 RESID 324 (R): -0.312 0.238 0.778 -0.853 3.479 -0.263 RESID 325 (L): 0.054 -0.081 1.054 0.721 -1.686 0.706 RESID 326 (C): 2.862 0.351 -1.020 3.927 2.955 0.624 RESID 327 (R): 7.872 0.119 -2.212 -0.457 -1.534 0.697 RESID 328 (V): 3.229 0.279 -0.358 0.376 0.225 1.480 RESID 329 (C): 4.197 0.422 -0.506 1.168 4.083 0.804 RESID 330 (A): 7.591 0.047 -1.289 -0.279 -0.878 -0.403 RESID 331 (C): -0.490 -1.010 2.070 0.107 2.711 -1.466 RESID 332 (H): 3.362 0.530 -1.550 -3.571 -0.881 0.876 RESID 333 (L): 1.270 0.457 -1.129 -0.510 0.532 0.847 RESID 334 (C): 1.352 0.677 0.447 -0.885 4.984 -0.009 RESID 335 (G): 7.050 ----- -1.863 0.211 ----- 0.191 RESID 336 (G): 3.903 ----- 1.821 0.735 ----- 1.354 RESID 337 (R): -1.091 -0.106 3.797 0.448 -1.554 0.827 RESID 338 (Q): 3.091 0.849 3.005 0.786 -1.757 1.461 RESID 339 (D): -3.833 0.393 ----- ----- 1.159 2.073 RESID 340 (P): ----- -0.014 0.044 1.266 -1.707 ----- RESID 341 (D): -2.066 0.109 -0.512 -1.028 -1.520 0.588 RESID 342 (K): -1.149 -0.134 0.397 -1.272 1.218 0.354 RESID 343 (Q): -3.785 -0.028 1.057 -1.667 -0.460 -1.242 RESID 344 (L): -2.213 -0.525 ----- -1.256 0.164 -0.527 RESID 345 (M): -4.785 0.500 0.294 -1.063 -3.236 -0.239 RESID 346 (C): -0.585 -0.082 2.041 0.885 4.801 0.731 RESID 347 (D): 1.161 0.152 -2.169 1.163 -0.099 0.239 RESID 348 (E): 6.439 0.712 0.240 0.845 0.224 1.095 RESID 349 (C): 3.926 0.120 ----- ----- 1.623 1.142 RESID 350 (D): ----- -0.036 ----- 0.467 2.810 ----- RESID 351 (M): -2.161 0.051 -1.476 -0.430 0.275 0.457 RESID 352 (A): -1.397 0.616 1.024 -0.462 0.805 0.424 RESID 353 (F): -0.987 0.358 0.503 -0.846 1.940 0.971 RESID 354 (H): -1.782 0.113 3.771 2.476 1.152 0.114 RESID 355 (I): -5.929 0.286 -0.771 1.304 -1.531 0.523 RESID 356 (Y): -8.302 0.582 0.046 -7.065 -1.083 -1.813 RESID 357 (C): 4.569 0.557 -1.353 1.857 4.160 -0.220 RESID 358 (L): 0.329 -0.138 1.377 -1.448 1.257 -1.977 RESID 359 (D): 0.185 0.439 ----- -4.030 3.179 0.374 RESID 361 (P): ----- 0.193 0.342 -1.396 1.029 ----- RESID 362 (L): 2.941 0.649 -0.672 -2.787 2.292 0.008 RESID 363 (S): 2.581 0.255 0.259 -0.155 0.946 1.004 RESID 364 (S): -1.518 -0.077 0.552 -0.989 0.597 -0.280 RESID 365 (V): -2.128 -0.390 ----- 2.170 -0.853 0.398 RESID 366 (P): ----- 0.147 -1.287 0.155 1.332 ----- RESID 367 (S): 3.746 0.183 -0.547 -1.161 1.967 0.678 RESID 368 (E): 2.790 0.052 -0.489 -0.089 1.043 0.851 RESID 369 (D): 3.065 -0.477 -0.854 5.337 -0.752 0.789 RESID 370 (E): -4.002 0.637 -0.128 -2.756 4.288 -0.770 RESID 371 (W): -1.718 -0.244 -2.203 3.779 0.548 1.203 RESID 372 (Y): 0.963 0.985 -1.423 -0.677 1.173 -0.714 RESID 373 (C): 8.131 -0.606 ----- 1.127 ----- 1.023 RESID 374 (P): ----- ----- -0.169 -0.052 0.289 ----- RESID 375 (E): 0.426 0.159 -0.753 0.034 2.691 -0.204 RESID 376 (C): 3.224 -0.111 -0.224 0.774 4.601 0.450 RESID 377 (R): 0.274 -0.111 -1.344 -2.080 0.249 -0.055 RESID 378 (N): 7.567 0.060 0.405 -0.287 -0.796 0.737 DATA CS_STAT_INFO N RMS: 3.668 ppm Count: 60 Average Difference: -0.833 +/- 3.602 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 68 Average Difference: -0.116 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.398 ppm Count: 58 Average Difference: -0.005 +/- 1.411 ppm DATA CS_STAT_INFO CA RMS: 1.835 ppm Count: 64 Average Difference: 0.107 +/- 1.846 ppm DATA CS_STAT_INFO CB RMS: 2.210 ppm Count: 62 Average Difference: -0.773 +/- 2.087 ppm DATA CS_STAT_INFO HN RMS: 0.892 ppm Count: 60 Average Difference: -0.291 +/- 0.850 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 112.372 -2.087 RESID 312 (G): CA 44.523 44.523 46.921 -2.398 RESID 312 (G): H 7.817 7.817 8.364 -0.547 RESID 313 (P): HA 4.415 4.415 4.410 0.005 RESID 313 (P): C 176.854 176.854 177.055 -0.201 RESID 313 (P): CA 62.562 62.562 62.913 -0.351 RESID 313 (P): CB 31.580 31.580 31.918 -0.338 RESID 314 (S): N 120.611 120.611 115.674 4.937 RESID 314 (S): HA 4.298 4.298 4.350 -0.052 RESID 314 (S): C 174.802 174.802 174.327 0.475 RESID 314 (S): CA 60.521 60.521 58.873 1.648 RESID 314 (S): CB 63.330 63.330 64.057 -0.727 RESID 314 (S): H 10.420 10.420 7.859 2.561 RESID 315 (C): N 125.169 125.169 129.007 -3.838 RESID 315 (C): HA 4.701 4.701 4.594 0.107 RESID 315 (C): C 176.863 176.863 175.517 1.346 RESID 315 (C): CA 58.063 58.063 57.775 0.288 RESID 315 (C): CB 32.418 32.418 25.058 7.360 RESID 315 (C): H 9.167 9.167 9.017 0.150 RESID 316 (K): N 127.185 127.185 125.145 2.040 RESID 316 (K): HA 3.986 3.986 4.024 -0.038 RESID 316 (K): C 176.325 176.325 177.337 -1.012 RESID 316 (K): CA 57.907 57.907 58.600 -0.693 RESID 316 (K): CB 31.933 31.933 32.255 -0.322 RESID 316 (K): H 8.968 8.968 7.747 1.221 RESID 317 (H): N 121.605 121.605 118.271 3.334 RESID 317 (H): HA 4.360 4.360 4.400 -0.040 RESID 317 (H): C 176.401 176.401 174.909 1.492 RESID 317 (H): CA 59.410 59.410 57.850 1.560 RESID 317 (H): CB 31.017 31.017 30.018 0.999 RESID 317 (H): H 8.874 8.874 8.321 0.553 RESID 318 (C): N 115.147 115.147 116.684 -1.537 RESID 318 (C): HA 4.843 4.843 4.645 0.198 RESID 318 (C): C 176.920 176.920 174.597 2.323 RESID 318 (C): CA 57.926 57.926 57.334 0.592 RESID 318 (C): CB 31.925 31.925 28.688 3.237 RESID 318 (C): H 8.086 8.086 7.638 0.448 RESID 319 (K): N 119.689 119.689 125.287 -5.598 RESID 319 (K): HA 3.883 3.883 4.230 -0.347 RESID 319 (K): C 174.683 174.683 175.844 -1.161 RESID 319 (K): CA 57.642 57.642 56.278 1.364 RESID 319 (K): CB 28.435 28.435 31.413 -2.978 RESID 319 (K): H 7.912 7.912 8.630 -0.718 RESID 320 (D): N 117.512 117.512 116.888 0.624 RESID 320 (D): HA 4.201 4.201 4.316 -0.115 RESID 320 (D): C 174.868 174.868 174.900 -0.032 RESID 320 (D): CA 54.471 54.471 54.818 -0.347 RESID 320 (D): CB 38.265 38.265 39.010 -0.745 RESID 320 (D): H 8.883 8.883 7.807 1.076 RESID 321 (D): N 118.725 118.725 118.183 0.542 RESID 321 (D): HA 4.563 4.563 4.517 0.046 RESID 321 (D): C 177.139 177.139 177.825 -0.686 RESID 321 (D): CA 53.378 53.378 53.673 -0.295 RESID 321 (D): CB 40.659 40.659 41.484 -0.825 RESID 321 (D): H 7.241 7.241 8.089 -0.848 RESID 322 (V): N 122.060 122.060 123.184 -1.124 RESID 322 (V): HA 3.882 3.882 3.805 0.077 RESID 322 (V): C 176.673 176.673 176.688 -0.015 RESID 322 (V): CA 63.887 63.887 64.832 -0.945 RESID 322 (V): CB 31.268 31.268 31.989 -0.721 RESID 322 (V): H 8.059 8.059 8.498 -0.439 RESID 323 (N): N 117.724 117.724 115.415 2.309 RESID 323 (N): HA 4.708 4.708 4.777 -0.069 RESID 323 (N): C 174.691 174.691 174.570 0.121 RESID 323 (N): CA 53.828 53.828 53.210 0.618 RESID 323 (N): CB 39.210 39.210 38.004 1.206 RESID 323 (N): H 8.507 8.507 8.284 0.223 RESID 324 (R): N 119.992 119.992 119.969 0.023 RESID 324 (R): HA 4.628 4.628 4.536 0.092 RESID 324 (R): C 175.853 175.853 173.524 2.329 RESID 324 (R): CA 54.539 54.539 55.744 -1.205 RESID 324 (R): CB 32.345 32.345 32.230 0.115 RESID 324 (R): H 7.961 7.961 7.509 0.452 RESID 325 (L): N 123.936 123.936 125.199 -1.263 RESID 325 (L): HA 4.429 4.429 4.542 -0.113 RESID 325 (L): C 177.619 177.619 176.629 0.990 RESID 325 (L): CA 54.733 54.733 53.899 0.834 RESID 325 (L): CB 42.503 42.503 44.404 -1.901 RESID 325 (L): H 8.450 8.450 8.319 0.131 RESID 326 (C): N 123.654 123.654 122.400 1.254 RESID 326 (C): HA 4.452 4.452 4.837 -0.385 RESID 326 (C): C 174.465 174.465 175.470 -1.005 RESID 326 (C): CA 60.451 60.451 56.947 3.504 RESID 326 (C): CB 32.704 32.704 31.267 1.437 RESID 326 (C): H 9.287 9.287 8.709 0.578 RESID 327 (R): N 126.783 126.783 122.209 4.574 RESID 327 (R): HA 4.590 4.590 4.138 0.452 RESID 327 (R): C 175.080 175.080 178.002 -2.922 RESID 327 (R): CA 56.306 56.306 59.142 -2.836 RESID 327 (R): CB 29.088 29.088 30.103 -1.015 RESID 327 (R): H 8.884 8.884 8.683 0.201 RESID 328 (V): N 122.803 122.803 118.463 4.340 RESID 328 (V): HA 4.120 4.120 3.774 0.346 RESID 328 (V): C 176.606 176.606 177.258 -0.652 RESID 328 (V): CA 65.689 65.689 65.219 0.470 RESID 328 (V): CB 32.255 32.255 31.963 0.292 RESID 328 (V): H 9.057 9.057 7.836 1.221 RESID 329 (C): N 117.585 117.585 117.022 0.563 RESID 329 (C): HA 4.963 4.963 4.500 0.463 RESID 329 (C): C 174.506 174.506 175.074 -0.568 RESID 329 (C): CA 58.198 58.198 58.776 -0.578 RESID 329 (C): CB 31.534 31.534 26.213 5.321 RESID 329 (C): H 8.360 8.360 7.878 0.482 RESID 330 (A): N 130.535 130.535 121.831 8.704 RESID 330 (A): HA 4.570 4.570 4.403 0.167 RESID 330 (A): C 174.982 174.982 175.757 -0.775 RESID 330 (A): CA 50.436 50.436 51.091 -0.655 RESID 330 (A): CB 19.294 19.294 19.936 -0.642 RESID 330 (A): H 7.056 7.056 7.989 -0.933 RESID 331 (C): N 118.433 118.433 119.542 -1.109 RESID 331 (C): HA 3.599 3.599 4.564 -0.965 RESID 331 (C): C 177.945 177.945 176.308 1.637 RESID 331 (C): CA 60.060 60.060 59.770 0.291 RESID 331 (C): CB 30.473 30.473 28.448 2.025 RESID 331 (C): H 7.091 7.091 8.595 -1.504 RESID 332 (H): N 127.771 127.771 123.362 4.409 RESID 332 (H): HA 4.765 4.765 4.261 0.504 RESID 332 (H): C 174.374 174.374 175.614 -1.240 RESID 332 (H): CA 56.249 56.249 59.544 -3.296 RESID 332 (H): CB 29.003 29.003 29.859 -0.856 RESID 332 (H): H 9.757 9.757 8.810 0.947 RESID 333 (L): N 117.836 117.836 115.128 2.708 RESID 333 (L): HA 4.585 4.585 4.360 0.225 RESID 333 (L): C 177.642 177.642 176.678 0.964 RESID 333 (L): CA 55.702 55.702 55.420 0.282 RESID 333 (L): CB 42.993 42.993 43.600 -0.607 RESID 333 (L): H 8.802 8.802 7.729 1.073 RESID 334 (C): N 118.297 118.297 118.572 -0.275 RESID 334 (C): HA 5.077 5.077 4.843 0.234 RESID 334 (C): C 176.751 176.751 175.598 1.153 RESID 334 (C): CA 58.842 58.842 56.541 2.301 RESID 334 (C): CB 32.434 32.434 26.651 5.783 RESID 334 (C): H 8.331 8.331 7.995 0.336 RESID 335 (G): N 115.884 115.884 113.405 2.479 RESID 335 (G): C 172.074 172.074 173.881 -1.807 RESID 335 (G): CA 45.752 45.752 45.197 0.555 RESID 335 (G): H 8.620 8.620 8.472 0.148 RESID 336 (G): N 111.245 111.245 110.211 1.034 RESID 336 (G): C 174.098 174.098 173.826 0.272 RESID 336 (G): CA 45.070 45.070 44.884 0.186 RESID 336 (G): H 9.584 9.584 7.502 2.082 RESID 337 (R): N 118.756 118.756 120.005 -1.249 RESID 337 (R): HA 4.413 4.413 4.349 0.064 RESID 337 (R): C 177.621 177.621 177.677 -0.056 RESID 337 (R): CA 55.378 55.378 56.084 -0.706 RESID 337 (R): CB 31.238 31.238 30.386 0.853 RESID 337 (R): H 8.831 8.831 8.705 0.126 RESID 338 (Q): N 120.886 120.886 118.271 2.615 RESID 338 (Q): HA 4.363 4.363 4.096 0.267 RESID 338 (Q): C 176.249 176.249 175.723 0.526 RESID 338 (Q): CA 55.665 55.665 58.056 -2.391 RESID 338 (Q): CB 27.891 27.891 29.017 -1.126 RESID 338 (Q): H 9.579 9.579 8.110 1.469 RESID 339 (D): N 117.642 117.642 113.061 4.581 RESID 339 (D): HA 4.636 4.636 4.603 0.033 RESID 339 (D): CB 41.238 41.238 40.294 0.944 RESID 339 (D): H 9.693 9.693 8.102 1.591 RESID 340 (P): HA 4.140 4.140 4.231 -0.091 RESID 340 (P): C 177.556 177.556 177.876 -0.320 RESID 340 (P): CA 65.903 65.903 64.721 1.182 RESID 340 (P): CB 30.065 30.065 31.945 -1.880 RESID 341 (D): N 114.662 114.662 117.958 -3.296 RESID 341 (D): HA 4.614 4.614 4.378 0.236 RESID 341 (D): C 176.392 176.392 176.975 -0.583 RESID 341 (D): CA 54.520 54.520 56.244 -1.724 RESID 341 (D): CB 39.193 39.193 39.618 -0.425 RESID 341 (D): H 9.202 9.202 8.675 0.527 RESID 342 (K): N 117.738 117.738 116.826 0.912 RESID 342 (K): HA 4.382 4.382 4.199 0.183 RESID 342 (K): C 174.980 174.980 175.884 -0.904 RESID 342 (K): CA 54.594 54.594 56.104 -1.510 RESID 342 (K): CB 33.805 33.805 32.297 1.508 RESID 342 (K): H 8.116 8.116 7.478 0.638 RESID 343 (Q): N 119.246 119.246 118.997 0.249 RESID 343 (Q): HA 4.493 4.493 4.280 0.213 RESID 343 (Q): C 176.159 176.159 175.370 0.789 RESID 343 (Q): CA 53.540 53.540 55.431 -1.891 RESID 343 (Q): CB 29.296 29.296 29.401 -0.105 RESID 343 (Q): H 7.132 7.132 7.372 -0.240 RESID 344 (L): N 125.242 125.242 121.920 3.322 RESID 344 (L): HA 4.296 4.296 4.838 -0.542 RESID 344 (L): CA 53.487 53.487 53.743 -0.256 RESID 344 (L): CB 44.468 44.468 43.909 0.559 RESID 344 (L): H 8.226 8.226 8.332 -0.106 RESID 345 (M): N 118.991 118.991 118.898 0.093 RESID 345 (M): HA 5.427 5.427 4.984 0.443 RESID 345 (M): C 175.081 175.081 175.913 -0.832 RESID 345 (M): CA 53.093 53.093 53.680 -0.587 RESID 345 (M): CB 32.895 32.895 35.857 -2.962 RESID 345 (M): H 8.116 8.116 8.033 0.083 RESID 346 (C): N 124.820 124.820 123.367 1.453 RESID 346 (C): HA 4.757 4.757 4.795 -0.038 RESID 346 (C): C 177.970 177.970 176.345 1.625 RESID 346 (C): CA 59.850 59.850 58.621 1.229 RESID 346 (C): CB 32.364 32.364 27.873 4.491 RESID 346 (C): H 9.099 9.099 8.531 0.568 RESID 347 (D): N 129.475 129.475 127.993 1.482 RESID 347 (D): HA 4.620 4.620 4.369 0.251 RESID 347 (D): C 174.931 174.931 177.110 -2.179 RESID 347 (D): CA 57.814 57.814 56.864 0.950 RESID 347 (D): CB 40.994 40.994 40.964 0.030 RESID 347 (D): H 9.178 9.178 9.068 0.110 RESID 348 (E): N 124.114 124.114 117.175 6.939 RESID 348 (E): HA 4.869 4.869 4.282 0.587 RESID 348 (E): C 176.511 176.511 176.346 0.165 RESID 348 (E): CA 58.534 58.534 57.501 1.033 RESID 348 (E): CB 30.489 30.489 30.507 -0.018 RESID 348 (E): H 9.609 9.609 8.476 1.133 RESID 349 (C): N 118.871 118.871 118.346 0.525 RESID 349 (C): HA 4.804 4.804 4.618 0.186 RESID 349 (C): CB 32.123 32.123 29.349 2.774 RESID 349 (C): H 8.537 8.537 8.011 0.526 RESID 350 (D): HA 4.463 4.463 4.674 -0.211 RESID 350 (D): CA 55.030 55.030 54.537 0.493 RESID 350 (D): CB 41.492 41.492 40.450 1.042 RESID 351 (M): N 117.052 117.052 117.892 -0.840 RESID 351 (M): HA 4.521 4.521 4.574 -0.053 RESID 351 (M): C 173.531 173.531 174.258 -0.727 RESID 351 (M): CA 54.766 54.766 54.652 0.114 RESID 351 (M): CB 34.622 34.622 36.329 -1.707 RESID 351 (M): H 8.096 8.096 7.490 0.606 RESID 352 (A): N 123.002 123.002 121.556 1.446 RESID 352 (A): HA 5.428 5.428 4.960 0.468 RESID 352 (A): C 177.418 177.418 175.862 1.556 RESID 352 (A): CA 50.034 50.034 49.924 0.110 RESID 352 (A): CB 21.772 21.772 21.769 0.003 RESID 352 (A): H 8.544 8.544 7.840 0.704 RESID 353 (F): N 116.022 116.022 116.946 -0.924 RESID 353 (F): HA 5.152 5.152 4.691 0.461 RESID 353 (F): C 176.914 176.914 176.416 0.498 RESID 353 (F): CA 56.418 56.418 57.096 -0.678 RESID 353 (F): CB 43.159 43.159 41.299 1.860 RESID 353 (F): H 9.096 9.096 7.995 1.101 RESID 354 (H): N 124.101 124.101 124.222 -0.121 RESID 354 (H): HA 4.640 4.640 4.523 0.117 RESID 354 (H): C 180.369 180.369 176.904 3.465 RESID 354 (H): CA 58.792 58.792 56.023 2.769 RESID 354 (H): CB 31.074 31.074 29.626 1.448 RESID 354 (H): H 9.411 9.411 9.080 0.331 RESID 355 (I): N 115.009 115.009 121.207 -6.198 RESID 355 (I): HA 3.940 3.940 3.603 0.337 RESID 355 (I): C 175.470 175.470 176.026 -0.556 RESID 355 (I): CA 65.585 65.585 64.546 1.039 RESID 355 (I): CB 36.300 36.300 38.125 -1.825 RESID 355 (I): H 8.608 8.608 8.106 0.502 RESID 356 (Y): N 110.679 110.679 118.765 -8.086 RESID 356 (Y): HA 4.803 4.803 4.199 0.604 RESID 356 (Y): C 177.068 177.068 176.935 0.133 RESID 356 (Y): CA 54.982 54.982 61.877 -6.895 RESID 356 (Y): CB 36.755 36.755 38.204 -1.449 RESID 356 (Y): H 6.124 6.124 8.263 -2.139 RESID 357 (C): N 121.562 121.562 115.766 5.796 RESID 357 (C): HA 4.521 4.521 4.070 0.451 RESID 357 (C): C 174.859 174.859 176.429 -1.570 RESID 357 (C): CA 62.320 62.320 60.229 2.091 RESID 357 (C): CB 30.913 30.913 26.541 4.372 RESID 357 (C): H 7.611 7.611 7.844 -0.233 RESID 358 (L): N 119.045 119.045 119.302 -0.257 RESID 358 (L): HA 4.021 4.021 4.246 -0.225 RESID 358 (L): C 178.009 178.009 176.673 1.336 RESID 358 (L): CA 55.269 55.269 56.713 -1.444 RESID 358 (L): CB 43.900 43.900 42.892 1.008 RESID 358 (L): H 6.411 6.411 8.212 -1.801 RESID 359 (D): N 117.081 117.081 118.088 -1.007 RESID 359 (D): HA 4.883 4.883 4.487 0.396 RESID 359 (D): CA 50.148 50.148 54.253 -4.105 RESID 359 (D): CB 43.474 43.474 39.968 3.506 RESID 359 (D): H 8.156 8.156 7.680 0.476 RESID 361 (P): HA 4.468 4.468 4.201 0.267 RESID 361 (P): C 177.756 177.756 176.184 1.572 RESID 361 (P): CA 63.126 63.126 64.225 -1.099 RESID 361 (P): CB 32.529 32.529 31.680 0.849 RESID 362 (L): N 120.920 120.920 118.527 2.393 RESID 362 (L): HA 4.758 4.758 4.345 0.413 RESID 362 (L): C 177.381 177.381 176.038 1.343 RESID 362 (L): CA 53.240 53.240 54.665 -1.425 RESID 362 (L): CB 43.893 43.893 42.486 1.407 RESID 362 (L): H 7.819 7.819 7.518 0.301 RESID 363 (S): N 115.231 115.231 116.725 -1.494 RESID 363 (S): HA 4.367 4.367 4.731 -0.364 RESID 363 (S): C 174.081 174.081 173.369 0.712 RESID 363 (S): CA 59.311 59.311 58.258 1.053 RESID 363 (S): CB 63.714 63.714 63.723 -0.009 RESID 363 (S): H 8.914 8.914 8.508 0.406 RESID 364 (S): N 112.875 112.875 117.248 -4.373 RESID 364 (S): HA 4.455 4.455 4.709 -0.254 RESID 364 (S): C 173.006 173.006 172.802 0.204 RESID 364 (S): CA 56.612 56.612 57.774 -1.162 RESID 364 (S): CB 65.059 65.059 65.362 -0.303 RESID 364 (S): H 7.479 7.479 7.868 -0.389 RESID 365 (V): N 123.167 123.167 119.581 3.586 RESID 365 (V): HA 3.865 3.865 4.559 -0.694 RESID 365 (V): CA 61.284 61.284 59.188 2.095 RESID 365 (V): CB 32.126 32.126 32.014 0.112 RESID 365 (V): H 8.728 8.728 8.310 0.418 RESID 366 (P): HA 4.407 4.407 4.694 -0.287 RESID 366 (P): C 175.813 175.813 177.492 -1.679 RESID 366 (P): CA 63.409 63.409 63.766 -0.357 RESID 366 (P): CB 32.350 32.350 31.942 0.408 RESID 367 (S): N 116.072 116.072 114.184 1.888 RESID 367 (S): HA 4.412 4.412 4.295 0.117 RESID 367 (S): C 174.797 174.797 175.540 -0.743 RESID 367 (S): CA 58.597 58.597 60.261 -1.664 RESID 367 (S): CB 64.443 64.443 62.367 2.075 RESID 367 (S): H 8.670 8.670 8.165 0.505 RESID 368 (E): N 122.594 122.594 120.218 2.376 RESID 368 (E): HA 4.175 4.175 4.140 0.035 RESID 368 (E): C 176.420 176.420 177.056 -0.636 RESID 368 (E): CA 57.835 57.835 58.178 -0.343 RESID 368 (E): CB 30.845 30.845 29.959 0.886 RESID 368 (E): H 8.745 8.745 7.937 0.808 RESID 369 (D): N 120.677 120.677 118.784 1.893 RESID 369 (D): HA 4.330 4.330 4.895 -0.565 RESID 369 (D): C 174.213 174.213 174.769 -0.556 RESID 369 (D): CA 57.221 57.221 52.769 4.452 RESID 369 (D): CB 41.352 41.352 43.061 -1.709 RESID 369 (D): H 8.630 8.630 7.784 0.846 RESID 370 (E): N 115.529 115.529 119.542 -4.013 RESID 370 (E): HA 4.846 4.846 4.133 0.713 RESID 370 (E): C 175.061 175.061 175.565 -0.504 RESID 370 (E): CA 54.365 54.365 57.571 -3.206 RESID 370 (E): CB 32.333 32.333 30.148 2.185 RESID 370 (E): H 7.837 7.837 8.463 -0.626 RESID 371 (W): N 123.853 123.853 125.310 -1.457 RESID 371 (W): HA 4.312 4.312 4.625 -0.312 RESID 371 (W): C 171.613 171.613 174.770 -3.157 RESID 371 (W): CA 59.719 59.719 56.549 3.170 RESID 371 (W): CB 31.138 31.138 31.331 -0.193 RESID 371 (W): H 9.168 9.168 8.146 1.022 RESID 372 (Y): N 122.789 122.789 125.233 -2.444 RESID 372 (Y): HA 5.233 5.233 4.839 0.394 RESID 372 (Y): C 173.878 173.878 175.164 -1.286 RESID 372 (Y): CA 54.847 54.847 56.105 -1.258 RESID 372 (Y): CB 41.441 41.441 39.512 1.929 RESID 372 (Y): H 6.917 6.917 7.808 -0.891 RESID 373 (C): N 127.559 127.559 123.831 3.728 RESID 373 (C): HA 3.494 3.494 4.665 -1.171 RESID 373 (C): CA 57.469 57.469 57.809 -0.340 RESID 373 (C): H 9.330 9.330 9.075 0.255 RESID 374 (P): C 178.009 178.009 178.160 -0.151 RESID 374 (P): CA 65.394 65.394 65.993 -0.599 RESID 374 (P): CB 32.145 32.145 31.917 0.228 RESID 375 (E): N 116.741 116.741 116.821 -0.080 RESID 375 (E): HA 4.227 4.227 4.248 -0.021 RESID 375 (E): C 177.139 177.139 179.069 -1.930 RESID 375 (E): CA 58.436 58.436 58.590 -0.154 RESID 375 (E): CB 30.814 30.814 28.891 1.923 RESID 375 (E): H 8.142 8.142 8.893 -0.751 RESID 376 (C): N 122.428 122.428 119.614 2.814 RESID 376 (C): HA 4.038 4.038 4.315 -0.277 RESID 376 (C): C 176.671 176.671 177.009 -0.338 RESID 376 (C): CA 62.516 62.516 61.533 0.983 RESID 376 (C): CB 31.207 31.207 26.048 5.159 RESID 376 (C): H 8.084 8.084 7.643 0.441 RESID 377 (R): N 117.649 117.649 119.417 -1.768 RESID 377 (R): HA 3.930 3.930 4.001 -0.071 RESID 377 (R): C 175.223 175.223 176.596 -1.373 RESID 377 (R): CA 56.343 56.343 57.456 -1.113 RESID 377 (R): CB 30.723 30.723 30.445 0.278 RESID 377 (R): H 7.867 7.867 8.074 -0.207 RESID 378 (N): N 119.704 119.704 117.705 1.999 RESID 378 (N): HA 4.695 4.695 4.322 0.373 RESID 378 (N): C 173.930 173.930 174.734 -0.804 RESID 378 (N): CA 53.133 53.133 53.749 -0.616 RESID 378 (N): CB 39.437 39.437 37.160 2.277 RESID 378 (N): H 8.216 8.216 7.912 0.304 N HA C CA CB H RESID 313 (P): ----- 0.005 -0.201 -0.351 -0.338 ----- RESID 314 (S): 4.937 -0.052 0.475 1.648 -0.727 2.561 RESID 315 (C): -3.838 0.107 1.346 0.288 7.360 0.150 RESID 316 (K): 2.040 -0.038 -1.012 -0.693 -0.322 1.221 RESID 317 (H): 3.334 -0.040 1.492 1.560 0.999 0.553 RESID 318 (C): -1.537 0.198 2.323 0.592 3.237 0.448 RESID 319 (K): -5.598 -0.347 -1.161 1.364 -2.978 -0.718 RESID 320 (D): 0.624 -0.115 -0.032 -0.347 -0.745 1.076 RESID 321 (D): 0.542 0.046 -0.686 -0.295 -0.825 -0.848 RESID 322 (V): -1.124 0.077 -0.015 -0.945 -0.721 -0.439 RESID 323 (N): 2.309 -0.069 0.121 0.618 1.206 0.223 RESID 324 (R): 0.023 0.092 2.329 -1.205 0.115 0.452 RESID 325 (L): -1.263 -0.113 0.990 0.834 -1.901 0.131 RESID 326 (C): 1.254 -0.385 -1.005 3.504 1.437 0.578 RESID 327 (R): 4.574 0.452 -2.922 -2.836 -1.015 0.201 RESID 328 (V): 4.340 0.346 -0.652 0.470 0.292 1.221 RESID 329 (C): 0.563 0.463 -0.568 -0.578 5.321 0.482 RESID 330 (A): 8.704 0.167 -0.775 -0.655 -0.642 -0.933 RESID 331 (C): -1.109 -0.965 1.637 0.291 2.025 -1.504 RESID 332 (H): 4.409 0.504 -1.240 -3.296 -0.856 0.947 RESID 333 (L): 2.708 0.225 0.964 0.282 -0.607 1.073 RESID 334 (C): -0.275 0.234 1.153 2.301 5.783 0.336 RESID 335 (G): 2.479 ----- -1.807 0.555 ----- 0.148 RESID 336 (G): 1.034 ----- 0.272 0.186 ----- 2.082 RESID 337 (R): -1.249 0.064 -0.056 -0.706 0.853 0.126 RESID 338 (Q): 2.615 0.267 0.526 -2.391 -1.126 1.469 RESID 339 (D): 4.581 0.033 ----- ----- 0.944 1.591 RESID 340 (P): ----- -0.091 -0.320 1.182 -1.880 ----- RESID 341 (D): -3.296 0.236 -0.583 -1.724 -0.425 0.527 RESID 342 (K): 0.912 0.183 -0.904 -1.510 1.508 0.638 RESID 343 (Q): 0.249 0.213 0.789 -1.891 -0.105 -0.240 RESID 344 (L): 3.322 -0.542 ----- -0.256 0.559 -0.106 RESID 345 (M): 0.093 0.443 -0.832 -0.587 -2.962 0.083 RESID 346 (C): 1.453 -0.038 1.625 1.229 4.491 0.568 RESID 347 (D): 1.482 0.251 -2.179 0.950 0.030 0.110 RESID 348 (E): 6.939 0.587 0.165 1.033 -0.018 1.133 RESID 349 (C): 0.525 0.186 ----- ----- 2.774 0.526 RESID 350 (D): ----- -0.211 ----- 0.493 1.042 ----- RESID 351 (M): -0.840 -0.053 -0.727 0.114 -1.707 0.606 RESID 352 (A): 1.446 0.468 1.556 0.110 0.003 0.704 RESID 353 (F): -0.924 0.461 0.498 -0.678 1.860 1.101 RESID 354 (H): -0.121 0.117 3.465 2.769 1.448 0.331 RESID 355 (I): -6.198 0.337 -0.556 1.039 -1.825 0.502 RESID 356 (Y): -8.086 0.604 0.133 -6.895 -1.449 -2.139 RESID 357 (C): 5.796 0.451 -1.570 2.091 4.372 -0.233 RESID 358 (L): -0.257 -0.225 1.336 -1.444 1.008 -1.801 RESID 359 (D): -1.007 0.396 ----- -4.105 3.506 0.476 RESID 361 (P): ----- 0.267 1.572 -1.099 0.849 ----- RESID 362 (L): 2.393 0.413 1.343 -1.425 1.407 0.301 RESID 363 (S): -1.494 -0.364 0.712 1.053 -0.009 0.406 RESID 364 (S): -4.373 -0.254 0.204 -1.162 -0.303 -0.389 RESID 365 (V): 3.586 -0.694 ----- 2.095 0.112 0.418 RESID 366 (P): ----- -0.287 -1.679 -0.357 0.408 ----- RESID 367 (S): 1.888 0.117 -0.743 -1.664 2.075 0.505 RESID 368 (E): 2.376 0.035 -0.636 -0.343 0.886 0.808 RESID 369 (D): 1.893 -0.565 -0.556 4.452 -1.709 0.846 RESID 370 (E): -4.013 0.713 -0.504 -3.206 2.185 -0.626 RESID 371 (W): -1.457 -0.312 -3.157 3.170 -0.193 1.022 RESID 372 (Y): -2.444 0.394 -1.286 -1.258 1.929 -0.891 RESID 373 (C): 3.728 -1.171 ----- -0.340 ----- 0.255 RESID 374 (P): ----- ----- -0.151 -0.599 0.228 ----- RESID 375 (E): -0.080 -0.021 -1.930 -0.154 1.923 -0.751 RESID 376 (C): 2.814 -0.277 -0.338 0.983 5.159 0.441 RESID 377 (R): -1.768 -0.071 -1.373 -1.113 0.278 -0.207 RESID 378 (N): 1.999 0.373 -0.804 -0.616 2.277 0.304 DATA CS_STAT_INFO N RMS: 3.181 ppm Count: 60 Average Difference: -0.659 +/- 3.138 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 68 Average Difference: -0.041 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.293 ppm Count: 58 Average Difference: 0.102 +/- 1.300 ppm DATA CS_STAT_INFO CA RMS: 1.828 ppm Count: 64 Average Difference: 0.185 +/- 1.833 ppm DATA CS_STAT_INFO CB RMS: 2.204 ppm Count: 62 Average Difference: -0.750 +/- 2.089 ppm DATA CS_STAT_INFO HN RMS: 0.883 ppm Count: 60 Average Difference: -0.289 +/- 0.841 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 112.280 -1.995 RESID 312 (G): CA 44.523 44.523 44.007 0.516 RESID 312 (G): H 7.817 7.817 8.102 -0.285 RESID 313 (P): HA 4.415 4.415 4.464 -0.049 RESID 313 (P): C 176.854 176.854 176.803 0.051 RESID 313 (P): CA 62.562 62.562 62.945 -0.383 RESID 313 (P): CB 31.580 31.580 32.154 -0.574 RESID 314 (S): N 120.611 120.611 115.291 5.320 RESID 314 (S): HA 4.298 4.298 4.290 0.008 RESID 314 (S): C 174.802 174.802 174.277 0.525 RESID 314 (S): CA 60.521 60.521 58.416 2.105 RESID 314 (S): CB 63.330 63.330 63.981 -0.651 RESID 314 (S): H 10.420 10.420 7.968 2.452 RESID 315 (C): N 125.169 125.169 126.322 -1.153 RESID 315 (C): HA 4.701 4.701 4.673 0.028 RESID 315 (C): C 176.863 176.863 175.519 1.344 RESID 315 (C): CA 58.063 58.063 57.596 0.467 RESID 315 (C): CB 32.418 32.418 28.651 3.767 RESID 315 (C): H 9.167 9.167 8.592 0.575 RESID 316 (K): N 127.185 127.185 126.990 0.195 RESID 316 (K): HA 3.986 3.986 3.998 -0.012 RESID 316 (K): C 176.325 176.325 177.826 -1.501 RESID 316 (K): CA 57.907 57.907 58.712 -0.805 RESID 316 (K): CB 31.933 31.933 32.203 -0.269 RESID 316 (K): H 8.968 8.968 8.712 0.256 RESID 317 (H): N 121.605 121.605 117.477 4.128 RESID 317 (H): HA 4.360 4.360 4.396 -0.036 RESID 317 (H): C 176.401 176.401 175.233 1.168 RESID 317 (H): CA 59.410 59.410 57.961 1.449 RESID 317 (H): CB 31.017 31.017 30.022 0.995 RESID 317 (H): H 8.874 8.874 8.304 0.570 RESID 318 (C): N 115.147 115.147 114.372 0.775 RESID 318 (C): HA 4.843 4.843 4.708 0.135 RESID 318 (C): C 176.920 176.920 174.394 2.526 RESID 318 (C): CA 57.926 57.926 57.451 0.475 RESID 318 (C): CB 31.925 31.925 28.481 3.444 RESID 318 (C): H 8.086 8.086 7.740 0.346 RESID 319 (K): N 119.689 119.689 124.972 -5.283 RESID 319 (K): HA 3.883 3.883 4.173 -0.290 RESID 319 (K): C 174.683 174.683 176.082 -1.399 RESID 319 (K): CA 57.642 57.642 58.760 -1.118 RESID 319 (K): CB 28.435 28.435 32.765 -4.330 RESID 319 (K): H 7.912 7.912 8.800 -0.888 RESID 320 (D): N 117.512 117.512 110.230 7.282 RESID 320 (D): HA 4.201 4.201 4.647 -0.446 RESID 320 (D): C 174.868 174.868 174.763 0.105 RESID 320 (D): CA 54.471 54.471 53.103 1.368 RESID 320 (D): CB 38.265 38.265 38.884 -0.619 RESID 320 (D): H 8.883 8.883 8.060 0.823 RESID 321 (D): N 118.725 118.725 120.862 -2.137 RESID 321 (D): HA 4.563 4.563 4.586 -0.023 RESID 321 (D): C 177.139 177.139 177.399 -0.260 RESID 321 (D): CA 53.378 53.378 54.167 -0.789 RESID 321 (D): CB 40.659 40.659 41.827 -1.168 RESID 321 (D): H 7.241 7.241 8.320 -1.079 RESID 322 (V): N 122.060 122.060 122.279 -0.219 RESID 322 (V): HA 3.882 3.882 3.864 0.018 RESID 322 (V): C 176.673 176.673 176.044 0.629 RESID 322 (V): CA 63.887 63.887 64.365 -0.478 RESID 322 (V): CB 31.268 31.268 32.104 -0.836 RESID 322 (V): H 8.059 8.059 8.227 -0.168 RESID 323 (N): N 117.724 117.724 116.429 1.295 RESID 323 (N): HA 4.708 4.708 4.687 0.021 RESID 323 (N): C 174.691 174.691 174.907 -0.216 RESID 323 (N): CA 53.828 53.828 53.231 0.597 RESID 323 (N): CB 39.210 39.210 38.316 0.893 RESID 323 (N): H 8.507 8.507 8.191 0.316 RESID 324 (R): N 119.992 119.992 119.921 0.071 RESID 324 (R): HA 4.628 4.628 4.428 0.200 RESID 324 (R): C 175.853 175.853 174.146 1.707 RESID 324 (R): CA 54.539 54.539 55.647 -1.108 RESID 324 (R): CB 32.345 32.345 31.366 0.979 RESID 324 (R): H 7.961 7.961 7.167 0.794 RESID 325 (L): N 123.936 123.936 124.869 -0.933 RESID 325 (L): HA 4.429 4.429 4.501 -0.072 RESID 325 (L): C 177.619 177.619 176.771 0.848 RESID 325 (L): CA 54.733 54.733 54.236 0.497 RESID 325 (L): CB 42.503 42.503 44.007 -1.504 RESID 325 (L): H 8.450 8.450 8.175 0.275 RESID 326 (C): N 123.654 123.654 124.052 -0.398 RESID 326 (C): HA 4.452 4.452 4.882 -0.430 RESID 326 (C): C 174.465 174.465 174.564 -0.099 RESID 326 (C): CA 60.451 60.451 56.601 3.850 RESID 326 (C): CB 32.704 32.704 30.280 2.424 RESID 326 (C): H 9.287 9.287 8.165 1.122 RESID 327 (R): N 126.783 126.783 119.371 7.412 RESID 327 (R): HA 4.590 4.590 4.646 -0.056 RESID 327 (R): C 175.080 175.080 177.956 -2.876 RESID 327 (R): CA 56.306 56.306 56.668 -0.362 RESID 327 (R): CB 29.088 29.088 30.718 -1.630 RESID 327 (R): H 8.884 8.884 8.297 0.587 RESID 328 (V): N 122.803 122.803 120.683 2.120 RESID 328 (V): HA 4.120 4.120 3.655 0.465 RESID 328 (V): C 176.606 176.606 176.585 0.021 RESID 328 (V): CA 65.689 65.689 66.150 -0.461 RESID 328 (V): CB 32.255 32.255 32.244 0.011 RESID 328 (V): H 9.057 9.057 7.824 1.233 RESID 329 (C): N 117.585 117.585 111.542 6.043 RESID 329 (C): HA 4.963 4.963 4.602 0.361 RESID 329 (C): C 174.506 174.506 175.450 -0.944 RESID 329 (C): CA 58.198 58.198 57.286 0.912 RESID 329 (C): CB 31.534 31.534 27.517 4.017 RESID 329 (C): H 8.360 8.360 7.531 0.829 RESID 330 (A): N 130.535 130.535 123.956 6.579 RESID 330 (A): HA 4.570 4.570 4.631 -0.061 RESID 330 (A): C 174.982 174.982 176.775 -1.793 RESID 330 (A): CA 50.436 50.436 51.140 -0.704 RESID 330 (A): CB 19.294 19.294 20.158 -0.864 RESID 330 (A): H 7.056 7.056 7.523 -0.467 RESID 331 (C): N 118.433 118.433 118.658 -0.225 RESID 331 (C): HA 3.599 3.599 4.596 -0.997 RESID 331 (C): C 177.945 177.945 176.245 1.700 RESID 331 (C): CA 60.060 60.060 59.724 0.336 RESID 331 (C): CB 30.473 30.473 28.081 2.392 RESID 331 (C): H 7.091 7.091 8.690 -1.599 RESID 332 (H): N 127.771 127.771 124.426 3.345 RESID 332 (H): HA 4.765 4.765 4.414 0.351 RESID 332 (H): C 174.374 174.374 175.538 -1.164 RESID 332 (H): CA 56.249 56.249 59.764 -3.515 RESID 332 (H): CB 29.003 29.003 30.218 -1.215 RESID 332 (H): H 9.757 9.757 8.778 0.979 RESID 333 (L): N 117.836 117.836 115.656 2.180 RESID 333 (L): HA 4.585 4.585 4.413 0.172 RESID 333 (L): C 177.642 177.642 176.636 1.006 RESID 333 (L): CA 55.702 55.702 55.148 0.554 RESID 333 (L): CB 42.993 42.993 43.286 -0.293 RESID 333 (L): H 8.802 8.802 7.953 0.849 RESID 334 (C): N 118.297 118.297 119.233 -0.936 RESID 334 (C): HA 5.077 5.077 4.677 0.400 RESID 334 (C): C 176.751 176.751 175.989 0.762 RESID 334 (C): CA 58.842 58.842 57.424 1.418 RESID 334 (C): CB 32.434 32.434 26.909 5.525 RESID 334 (C): H 8.331 8.331 8.038 0.293 RESID 335 (G): N 115.884 115.884 113.217 2.667 RESID 335 (G): C 172.074 172.074 175.283 -3.209 RESID 335 (G): CA 45.752 45.752 45.543 0.209 RESID 335 (G): H 8.620 8.620 8.523 0.097 RESID 336 (G): N 111.245 111.245 112.227 -0.982 RESID 336 (G): C 174.098 174.098 175.960 -1.862 RESID 336 (G): CA 45.070 45.070 46.069 -0.999 RESID 336 (G): H 9.584 9.584 8.984 0.600 RESID 337 (R): N 118.756 118.756 120.431 -1.675 RESID 337 (R): HA 4.413 4.413 3.875 0.538 RESID 337 (R): C 177.621 177.621 178.506 -0.885 RESID 337 (R): CA 55.378 55.378 58.824 -3.446 RESID 337 (R): CB 31.238 31.238 29.559 1.679 RESID 337 (R): H 8.831 8.831 8.113 0.718 RESID 338 (Q): N 120.886 120.886 117.518 3.368 RESID 338 (Q): HA 4.363 4.363 4.134 0.229 RESID 338 (Q): C 176.249 176.249 176.503 -0.254 RESID 338 (Q): CA 55.665 55.665 58.303 -2.638 RESID 338 (Q): CB 27.891 27.891 29.405 -1.514 RESID 338 (Q): H 9.579 9.579 7.699 1.880 RESID 339 (D): N 117.642 117.642 115.487 2.155 RESID 339 (D): HA 4.636 4.636 4.880 -0.244 RESID 339 (D): CB 41.238 41.238 42.025 -0.787 RESID 339 (D): H 9.693 9.693 7.884 1.809 RESID 340 (P): HA 4.140 4.140 4.207 -0.067 RESID 340 (P): C 177.556 177.556 177.896 -0.340 RESID 340 (P): CA 65.903 65.903 64.731 1.172 RESID 340 (P): CB 30.065 30.065 32.082 -2.017 RESID 341 (D): N 114.662 114.662 115.844 -1.182 RESID 341 (D): HA 4.614 4.614 4.363 0.251 RESID 341 (D): C 176.392 176.392 176.595 -0.203 RESID 341 (D): CA 54.520 54.520 55.626 -1.106 RESID 341 (D): CB 39.193 39.193 40.067 -0.874 RESID 341 (D): H 9.202 9.202 8.826 0.376 RESID 342 (K): N 117.738 117.738 117.302 0.436 RESID 342 (K): HA 4.382 4.382 4.265 0.117 RESID 342 (K): C 174.980 174.980 175.372 -0.392 RESID 342 (K): CA 54.594 54.594 55.264 -0.669 RESID 342 (K): CB 33.805 33.805 32.297 1.508 RESID 342 (K): H 8.116 8.116 7.214 0.902 RESID 343 (Q): N 119.246 119.246 119.929 -0.683 RESID 343 (Q): HA 4.493 4.493 4.091 0.402 RESID 343 (Q): C 176.159 176.159 174.827 1.332 RESID 343 (Q): CA 53.540 53.540 55.422 -1.882 RESID 343 (Q): CB 29.296 29.296 29.560 -0.264 RESID 343 (Q): H 7.132 7.132 7.207 -0.075 RESID 344 (L): N 125.242 125.242 128.788 -3.546 RESID 344 (L): HA 4.296 4.296 4.780 -0.484 RESID 344 (L): CA 53.487 53.487 54.593 -1.105 RESID 344 (L): CB 44.468 44.468 44.101 0.367 RESID 344 (L): H 8.226 8.226 8.743 -0.517 RESID 345 (M): N 118.991 118.991 122.900 -3.909 RESID 345 (M): HA 5.427 5.427 5.010 0.417 RESID 345 (M): C 175.081 175.081 175.160 -0.079 RESID 345 (M): CA 53.093 53.093 54.124 -1.031 RESID 345 (M): CB 32.895 32.895 36.368 -3.473 RESID 345 (M): H 8.116 8.116 8.417 -0.301 RESID 346 (C): N 124.820 124.820 123.273 1.547 RESID 346 (C): HA 4.757 4.757 4.844 -0.087 RESID 346 (C): C 177.970 177.970 174.638 3.332 RESID 346 (C): CA 59.850 59.850 57.922 1.929 RESID 346 (C): CB 32.364 32.364 29.343 3.021 RESID 346 (C): H 9.099 9.099 8.373 0.726 RESID 347 (D): N 129.475 129.475 126.410 3.065 RESID 347 (D): HA 4.620 4.620 4.459 0.161 RESID 347 (D): C 174.931 174.931 177.334 -2.403 RESID 347 (D): CA 57.814 57.814 56.739 1.075 RESID 347 (D): CB 40.994 40.994 41.202 -0.208 RESID 347 (D): H 9.178 9.178 8.766 0.412 RESID 348 (E): N 124.114 124.114 118.812 5.302 RESID 348 (E): HA 4.869 4.869 4.102 0.767 RESID 348 (E): C 176.511 176.511 176.238 0.273 RESID 348 (E): CA 58.534 58.534 58.074 0.460 RESID 348 (E): CB 30.489 30.489 30.083 0.406 RESID 348 (E): H 9.609 9.609 8.267 1.342 RESID 349 (C): N 118.871 118.871 115.313 3.558 RESID 349 (C): HA 4.804 4.804 4.697 0.107 RESID 349 (C): CB 32.123 32.123 30.390 1.733 RESID 349 (C): H 8.537 8.537 7.587 0.950 RESID 350 (D): HA 4.463 4.463 4.612 -0.149 RESID 350 (D): CA 55.030 55.030 54.783 0.247 RESID 350 (D): CB 41.492 41.492 39.221 2.272 RESID 351 (M): N 117.052 117.052 118.786 -1.734 RESID 351 (M): HA 4.521 4.521 4.622 -0.101 RESID 351 (M): C 173.531 173.531 174.892 -1.361 RESID 351 (M): CA 54.766 54.766 53.196 1.570 RESID 351 (M): CB 34.622 34.622 34.422 0.200 RESID 351 (M): H 8.096 8.096 7.617 0.479 RESID 352 (A): N 123.002 123.002 121.744 1.258 RESID 352 (A): HA 5.428 5.428 4.911 0.517 RESID 352 (A): C 177.418 177.418 175.965 1.453 RESID 352 (A): CA 50.034 50.034 50.377 -0.343 RESID 352 (A): CB 21.772 21.772 22.111 -0.339 RESID 352 (A): H 8.544 8.544 7.914 0.630 RESID 353 (F): N 116.022 116.022 117.270 -1.248 RESID 353 (F): HA 5.152 5.152 4.879 0.273 RESID 353 (F): C 176.914 176.914 176.586 0.328 RESID 353 (F): CA 56.418 56.418 57.323 -0.905 RESID 353 (F): CB 43.159 43.159 42.125 1.034 RESID 353 (F): H 9.096 9.096 8.255 0.841 RESID 354 (H): N 124.101 124.101 124.109 -0.008 RESID 354 (H): HA 4.640 4.640 4.582 0.058 RESID 354 (H): C 180.369 180.369 176.539 3.830 RESID 354 (H): CA 58.792 58.792 56.549 2.243 RESID 354 (H): CB 31.074 31.074 29.991 1.083 RESID 354 (H): H 9.411 9.411 9.156 0.255 RESID 355 (I): N 115.009 115.009 118.336 -3.327 RESID 355 (I): HA 3.940 3.940 3.828 0.112 RESID 355 (I): C 175.470 175.470 175.853 -0.383 RESID 355 (I): CA 65.585 65.585 63.123 2.462 RESID 355 (I): CB 36.300 36.300 36.242 0.058 RESID 355 (I): H 8.608 8.608 8.179 0.429 RESID 356 (Y): N 110.679 110.679 116.484 -5.805 RESID 356 (Y): HA 4.803 4.803 4.594 0.209 RESID 356 (Y): C 177.068 177.068 176.108 0.960 RESID 356 (Y): CA 54.982 54.982 59.803 -4.821 RESID 356 (Y): CB 36.755 36.755 38.377 -1.622 RESID 356 (Y): H 6.124 6.124 7.744 -1.620 RESID 357 (C): N 121.562 121.562 116.872 4.690 RESID 357 (C): HA 4.521 4.521 3.498 1.023 RESID 357 (C): C 174.859 174.859 176.474 -1.615 RESID 357 (C): CA 62.320 62.320 59.513 2.807 RESID 357 (C): CB 30.913 30.913 26.740 4.173 RESID 357 (C): H 7.611 7.611 7.097 0.514 RESID 358 (L): N 119.045 119.045 118.582 0.463 RESID 358 (L): HA 4.021 4.021 4.070 -0.049 RESID 358 (L): C 178.009 178.009 176.729 1.280 RESID 358 (L): CA 55.269 55.269 56.623 -1.354 RESID 358 (L): CB 43.900 43.900 42.581 1.319 RESID 358 (L): H 6.411 6.411 7.933 -1.522 RESID 359 (D): N 117.081 117.081 114.591 2.490 RESID 359 (D): HA 4.883 4.883 4.517 0.366 RESID 359 (D): CA 50.148 50.148 54.347 -4.199 RESID 359 (D): CB 43.474 43.474 39.069 4.405 RESID 359 (D): H 8.156 8.156 7.915 0.241 RESID 361 (P): HA 4.468 4.468 4.177 0.291 RESID 361 (P): C 177.756 177.756 177.326 0.430 RESID 361 (P): CA 63.126 63.126 64.872 -1.746 RESID 361 (P): CB 32.529 32.529 31.556 0.973 RESID 362 (L): N 120.920 120.920 115.866 5.054 RESID 362 (L): HA 4.758 4.758 4.322 0.436 RESID 362 (L): C 177.381 177.381 177.285 0.096 RESID 362 (L): CA 53.240 53.240 54.726 -1.486 RESID 362 (L): CB 43.893 43.893 40.735 3.158 RESID 362 (L): H 7.819 7.819 7.543 0.276 RESID 363 (S): N 115.231 115.231 115.072 0.159 RESID 363 (S): HA 4.367 4.367 4.321 0.046 RESID 363 (S): C 174.081 174.081 175.243 -1.162 RESID 363 (S): CA 59.311 59.311 60.742 -1.431 RESID 363 (S): CB 63.714 63.714 63.377 0.337 RESID 363 (S): H 8.914 8.914 8.291 0.623 RESID 364 (S): N 112.875 112.875 116.335 -3.460 RESID 364 (S): HA 4.455 4.455 4.224 0.231 RESID 364 (S): C 173.006 173.006 173.789 -0.783 RESID 364 (S): CA 56.612 56.612 59.787 -3.175 RESID 364 (S): CB 65.059 65.059 63.695 1.364 RESID 364 (S): H 7.479 7.479 7.785 -0.306 RESID 365 (V): N 123.167 123.167 122.722 0.445 RESID 365 (V): HA 3.865 3.865 4.256 -0.391 RESID 365 (V): CA 61.284 61.284 58.642 2.642 RESID 365 (V): CB 32.126 32.126 31.912 0.214 RESID 365 (V): H 8.728 8.728 8.192 0.536 RESID 366 (P): HA 4.407 4.407 4.416 -0.009 RESID 366 (P): C 175.813 175.813 177.340 -1.527 RESID 366 (P): CA 63.409 63.409 63.695 -0.286 RESID 366 (P): CB 32.350 32.350 30.906 1.444 RESID 367 (S): N 116.072 116.072 113.655 2.417 RESID 367 (S): HA 4.412 4.412 4.327 0.085 RESID 367 (S): C 174.797 174.797 175.422 -0.625 RESID 367 (S): CA 58.597 58.597 60.243 -1.646 RESID 367 (S): CB 64.443 64.443 62.559 1.884 RESID 367 (S): H 8.670 8.670 8.055 0.615 RESID 368 (E): N 122.594 122.594 120.195 2.399 RESID 368 (E): HA 4.175 4.175 4.098 0.077 RESID 368 (E): C 176.420 176.420 176.922 -0.502 RESID 368 (E): CA 57.835 57.835 58.063 -0.228 RESID 368 (E): CB 30.845 30.845 29.930 0.915 RESID 368 (E): H 8.745 8.745 7.752 0.993 RESID 369 (D): N 120.677 120.677 117.996 2.681 RESID 369 (D): HA 4.330 4.330 4.941 -0.611 RESID 369 (D): C 174.213 174.213 175.177 -0.964 RESID 369 (D): CA 57.221 57.221 52.491 4.730 RESID 369 (D): CB 41.352 41.352 43.306 -1.954 RESID 369 (D): H 8.630 8.630 7.901 0.729 RESID 370 (E): N 115.529 115.529 120.672 -5.143 RESID 370 (E): HA 4.846 4.846 4.150 0.696 RESID 370 (E): C 175.061 175.061 175.314 -0.253 RESID 370 (E): CA 54.365 54.365 56.545 -2.180 RESID 370 (E): CB 32.333 32.333 27.626 4.707 RESID 370 (E): H 7.837 7.837 8.709 -0.872 RESID 371 (W): N 123.853 123.853 125.552 -1.699 RESID 371 (W): HA 4.312 4.312 4.685 -0.373 RESID 371 (W): C 171.613 171.613 173.215 -1.602 RESID 371 (W): CA 59.719 59.719 56.063 3.656 RESID 371 (W): CB 31.138 31.138 29.989 1.149 RESID 371 (W): H 9.168 9.168 8.058 1.110 RESID 372 (Y): N 122.789 122.789 121.027 1.762 RESID 372 (Y): HA 5.233 5.233 4.241 0.992 RESID 372 (Y): C 173.878 173.878 175.491 -1.613 RESID 372 (Y): CA 54.847 54.847 55.336 -0.489 RESID 372 (Y): CB 41.441 41.441 40.776 0.665 RESID 372 (Y): H 6.917 6.917 7.864 -0.947 RESID 373 (C): N 127.559 127.559 121.535 6.024 RESID 373 (C): HA 3.494 3.494 3.932 -0.438 RESID 373 (C): CA 57.469 57.469 59.026 -1.557 RESID 373 (C): H 9.330 9.330 8.890 0.440 RESID 374 (P): C 178.009 178.009 178.345 -0.336 RESID 374 (P): CA 65.394 65.394 66.003 -0.609 RESID 374 (P): CB 32.145 32.145 31.878 0.267 RESID 375 (E): N 116.741 116.741 116.850 -0.109 RESID 375 (E): HA 4.227 4.227 4.258 -0.031 RESID 375 (E): C 177.139 177.139 179.026 -1.887 RESID 375 (E): CA 58.436 58.436 58.881 -0.445 RESID 375 (E): CB 30.814 30.814 28.559 2.255 RESID 375 (E): H 8.142 8.142 8.826 -0.684 RESID 376 (C): N 122.428 122.428 120.532 1.896 RESID 376 (C): HA 4.038 4.038 4.203 -0.165 RESID 376 (C): C 176.671 176.671 177.408 -0.737 RESID 376 (C): CA 62.516 62.516 61.832 0.684 RESID 376 (C): CB 31.207 31.207 25.733 5.474 RESID 376 (C): H 8.084 8.084 7.474 0.610 RESID 377 (R): N 117.649 117.649 120.089 -2.440 RESID 377 (R): HA 3.930 3.930 4.007 -0.077 RESID 377 (R): C 175.223 175.223 177.687 -2.464 RESID 377 (R): CA 56.343 56.343 58.368 -2.025 RESID 377 (R): CB 30.723 30.723 29.808 0.915 RESID 377 (R): H 7.867 7.867 8.258 -0.391 RESID 378 (N): N 119.704 119.704 116.755 2.949 RESID 378 (N): HA 4.695 4.695 4.435 0.260 RESID 378 (N): C 173.930 173.930 175.547 -1.617 RESID 378 (N): CA 53.133 53.133 54.393 -1.260 RESID 378 (N): CB 39.437 39.437 38.430 1.007 RESID 378 (N): H 8.216 8.216 7.795 0.421 N HA C CA CB H RESID 313 (P): ----- -0.049 0.051 -0.383 -0.574 ----- RESID 314 (S): 5.320 0.008 0.525 2.105 -0.651 2.452 RESID 315 (C): -1.153 0.028 1.344 0.467 3.767 0.575 RESID 316 (K): 0.195 -0.012 -1.501 -0.805 -0.269 0.256 RESID 317 (H): 4.128 -0.036 1.168 1.449 0.995 0.570 RESID 318 (C): 0.775 0.135 2.526 0.475 3.444 0.346 RESID 319 (K): -5.283 -0.290 -1.399 -1.118 -4.330 -0.888 RESID 320 (D): 7.282 -0.446 0.105 1.368 -0.619 0.823 RESID 321 (D): -2.137 -0.023 -0.260 -0.789 -1.168 -1.079 RESID 322 (V): -0.219 0.018 0.629 -0.478 -0.836 -0.168 RESID 323 (N): 1.295 0.021 -0.216 0.597 0.893 0.316 RESID 324 (R): 0.071 0.200 1.707 -1.108 0.979 0.794 RESID 325 (L): -0.933 -0.072 0.848 0.497 -1.504 0.275 RESID 326 (C): -0.398 -0.430 -0.099 3.850 2.424 1.122 RESID 327 (R): 7.412 -0.056 -2.876 -0.362 -1.630 0.587 RESID 328 (V): 2.120 0.465 0.021 -0.461 0.011 1.233 RESID 329 (C): 6.043 0.361 -0.944 0.912 4.017 0.829 RESID 330 (A): 6.579 -0.061 -1.793 -0.704 -0.864 -0.467 RESID 331 (C): -0.225 -0.997 1.700 0.336 2.392 -1.599 RESID 332 (H): 3.345 0.351 -1.164 -3.515 -1.215 0.979 RESID 333 (L): 2.180 0.172 1.006 0.554 -0.293 0.849 RESID 334 (C): -0.936 0.400 0.762 1.418 5.525 0.293 RESID 335 (G): 2.667 ----- -3.209 0.209 ----- 0.097 RESID 336 (G): -0.982 ----- -1.862 -0.999 ----- 0.600 RESID 337 (R): -1.675 0.538 -0.885 -3.446 1.679 0.718 RESID 338 (Q): 3.368 0.229 -0.254 -2.638 -1.514 1.880 RESID 339 (D): 2.155 -0.244 ----- ----- -0.787 1.809 RESID 340 (P): ----- -0.067 -0.340 1.172 -2.017 ----- RESID 341 (D): -1.182 0.251 -0.203 -1.106 -0.874 0.376 RESID 342 (K): 0.436 0.117 -0.392 -0.669 1.508 0.902 RESID 343 (Q): -0.683 0.402 1.332 -1.882 -0.264 -0.075 RESID 344 (L): -3.546 -0.484 ----- -1.105 0.367 -0.517 RESID 345 (M): -3.909 0.417 -0.079 -1.031 -3.473 -0.301 RESID 346 (C): 1.547 -0.087 3.332 1.929 3.021 0.726 RESID 347 (D): 3.065 0.161 -2.403 1.075 -0.208 0.412 RESID 348 (E): 5.302 0.767 0.273 0.460 0.406 1.342 RESID 349 (C): 3.558 0.107 ----- ----- 1.733 0.950 RESID 350 (D): ----- -0.149 ----- 0.247 2.272 ----- RESID 351 (M): -1.734 -0.101 -1.361 1.570 0.200 0.479 RESID 352 (A): 1.258 0.517 1.453 -0.343 -0.339 0.630 RESID 353 (F): -1.248 0.273 0.328 -0.905 1.034 0.841 RESID 354 (H): -0.008 0.058 3.830 2.243 1.083 0.255 RESID 355 (I): -3.327 0.112 -0.383 2.462 0.058 0.429 RESID 356 (Y): -5.805 0.209 0.960 -4.821 -1.622 -1.620 RESID 357 (C): 4.690 1.023 -1.615 2.807 4.173 0.514 RESID 358 (L): 0.463 -0.049 1.280 -1.354 1.319 -1.522 RESID 359 (D): 2.490 0.366 ----- -4.199 4.405 0.241 RESID 361 (P): ----- 0.291 0.430 -1.746 0.973 ----- RESID 362 (L): 5.054 0.436 0.096 -1.486 3.158 0.276 RESID 363 (S): 0.159 0.046 -1.162 -1.431 0.337 0.623 RESID 364 (S): -3.460 0.231 -0.783 -3.175 1.364 -0.306 RESID 365 (V): 0.445 -0.391 ----- 2.642 0.214 0.536 RESID 366 (P): ----- -0.009 -1.527 -0.286 1.444 ----- RESID 367 (S): 2.417 0.085 -0.625 -1.646 1.884 0.615 RESID 368 (E): 2.399 0.077 -0.502 -0.228 0.915 0.993 RESID 369 (D): 2.681 -0.611 -0.964 4.730 -1.954 0.729 RESID 370 (E): -5.143 0.696 -0.253 -2.180 4.707 -0.872 RESID 371 (W): -1.699 -0.373 -1.602 3.656 1.149 1.110 RESID 372 (Y): 1.762 0.992 -1.613 -0.489 0.665 -0.947 RESID 373 (C): 6.024 -0.438 ----- -1.557 ----- 0.440 RESID 374 (P): ----- ----- -0.336 -0.609 0.267 ----- RESID 375 (E): -0.109 -0.031 -1.887 -0.445 2.255 -0.684 RESID 376 (C): 1.896 -0.165 -0.737 0.684 5.474 0.610 RESID 377 (R): -2.440 -0.077 -2.464 -2.025 0.915 -0.391 RESID 378 (N): 2.949 0.260 -1.617 -1.260 1.007 0.421 DATA CS_STAT_INFO N RMS: 3.235 ppm Count: 60 Average Difference: -0.888 +/- 3.137 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 68 Average Difference: -0.088 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.428 ppm Count: 58 Average Difference: 0.235 +/- 1.421 ppm DATA CS_STAT_INFO CA RMS: 1.859 ppm Count: 64 Average Difference: 0.193 +/- 1.864 ppm DATA CS_STAT_INFO CB RMS: 2.150 ppm Count: 62 Average Difference: -0.765 +/- 2.026 ppm DATA CS_STAT_INFO HN RMS: 0.866 ppm Count: 60 Average Difference: -0.336 +/- 0.805 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.285 110.285 111.403 -1.118 RESID 312 (G): CA 44.523 44.523 44.054 0.469 RESID 312 (G): H 7.817 7.817 8.318 -0.501 RESID 313 (P): HA 4.415 4.415 4.436 -0.021 RESID 313 (P): C 176.854 176.854 176.721 0.133 RESID 313 (P): CA 62.562 62.562 62.999 -0.437 RESID 313 (P): CB 31.580 31.580 32.018 -0.438 RESID 314 (S): N 120.611 120.611 115.475 5.136 RESID 314 (S): HA 4.298 4.298 4.345 -0.047 RESID 314 (S): C 174.802 174.802 173.674 1.128 RESID 314 (S): CA 60.521 60.521 59.112 1.409 RESID 314 (S): CB 63.330 63.330 63.821 -0.491 RESID 314 (S): H 10.420 10.420 7.875 2.545 RESID 315 (C): N 125.169 125.169 123.052 2.117 RESID 315 (C): HA 4.701 4.701 4.541 0.160 RESID 315 (C): C 176.863 176.863 176.705 0.158 RESID 315 (C): CA 58.063 58.063 58.760 -0.697 RESID 315 (C): CB 32.418 32.418 27.613 4.805 RESID 315 (C): H 9.167 9.167 8.613 0.554 RESID 316 (K): N 127.185 127.185 125.504 1.681 RESID 316 (K): HA 3.986 3.986 4.103 -0.117 RESID 316 (K): C 176.325 176.325 175.921 0.404 RESID 316 (K): CA 57.907 57.907 58.184 -0.277 RESID 316 (K): CB 31.933 31.933 32.309 -0.376 RESID 316 (K): H 8.968 8.968 8.879 0.089 RESID 317 (H): N 121.605 121.605 116.355 5.250 RESID 317 (H): HA 4.360 4.360 4.749 -0.389 RESID 317 (H): C 176.401 176.401 174.296 2.105 RESID 317 (H): CA 59.410 59.410 54.344 5.066 RESID 317 (H): CB 31.017 31.017 29.739 1.278 RESID 317 (H): H 8.874 8.874 7.874 1.000 RESID 318 (C): N 115.147 115.147 121.652 -6.505 RESID 318 (C): HA 4.843 4.843 4.288 0.555 RESID 318 (C): C 176.920 176.920 176.350 0.570 RESID 318 (C): CA 57.926 57.926 60.579 -2.653 RESID 318 (C): CB 31.925 31.925 25.946 5.979 RESID 318 (C): H 8.086 8.086 7.810 0.276 RESID 319 (K): N 119.689 119.689 125.684 -5.995 RESID 319 (K): HA 3.883 3.883 4.104 -0.221 RESID 319 (K): C 174.683 174.683 175.860 -1.177 RESID 319 (K): CA 57.642 57.642 56.849 0.793 RESID 319 (K): CB 28.435 28.435 32.264 -3.829 RESID 319 (K): H 7.912 7.912 8.531 -0.619 RESID 320 (D): N 117.512 117.512 114.956 2.556 RESID 320 (D): HA 4.201 4.201 4.337 -0.136 RESID 320 (D): C 174.868 174.868 175.160 -0.292 RESID 320 (D): CA 54.471 54.471 54.919 -0.447 RESID 320 (D): CB 38.265 38.265 39.531 -1.266 RESID 320 (D): H 8.883 8.883 8.373 0.510 RESID 321 (D): N 118.725 118.725 118.472 0.253 RESID 321 (D): HA 4.563 4.563 4.824 -0.261 RESID 321 (D): C 177.139 177.139 176.718 0.421 RESID 321 (D): CA 53.378 53.378 52.601 0.777 RESID 321 (D): CB 40.659 40.659 42.607 -1.948 RESID 321 (D): H 7.241 7.241 7.623 -0.382 RESID 322 (V): N 122.060 122.060 122.782 -0.722 RESID 322 (V): HA 3.882 3.882 3.772 0.110 RESID 322 (V): C 176.673 176.673 176.613 0.060 RESID 322 (V): CA 63.887 63.887 64.711 -0.824 RESID 322 (V): CB 31.268 31.268 32.002 -0.734 RESID 322 (V): H 8.059 8.059 8.607 -0.548 RESID 323 (N): N 117.724 117.724 116.850 0.874 RESID 323 (N): HA 4.708 4.708 4.615 0.093 RESID 323 (N): C 174.691 174.691 175.353 -0.662 RESID 323 (N): CA 53.828 53.828 54.652 -0.824 RESID 323 (N): CB 39.210 39.210 38.908 0.302 RESID 323 (N): H 8.507 8.507 8.084 0.423 RESID 324 (R): N 119.992 119.992 117.900 2.092 RESID 324 (R): HA 4.628 4.628 4.540 0.088 RESID 324 (R): C 175.853 175.853 173.885 1.968 RESID 324 (R): CA 54.539 54.539 54.810 -0.271 RESID 324 (R): CB 32.345 32.345 32.475 -0.130 RESID 324 (R): H 7.961 7.961 7.747 0.214 RESID 325 (L): N 123.936 123.936 124.402 -0.466 RESID 325 (L): HA 4.429 4.429 4.584 -0.155 RESID 325 (L): C 177.619 177.619 177.209 0.410 RESID 325 (L): CA 54.733 54.733 53.439 1.294 RESID 325 (L): CB 42.503 42.503 44.449 -1.946 RESID 325 (L): H 8.450 8.450 8.528 -0.078 RESID 326 (C): N 123.654 123.654 125.656 -2.002 RESID 326 (C): HA 4.452 4.452 4.388 0.064 RESID 326 (C): C 174.465 174.465 176.245 -1.780 RESID 326 (C): CA 60.451 60.451 59.348 1.103 RESID 326 (C): CB 32.704 32.704 27.265 5.439 RESID 326 (C): H 9.287 9.287 8.972 0.315 RESID 327 (R): N 126.783 126.783 126.529 0.254 RESID 327 (R): HA 4.590 4.590 4.148 0.442 RESID 327 (R): C 175.080 175.080 176.747 -1.667 RESID 327 (R): CA 56.306 56.306 59.204 -2.898 RESID 327 (R): CB 29.088 29.088 30.009 -0.921 RESID 327 (R): H 8.884 8.884 8.703 0.181 RESID 328 (V): N 122.803 122.803 116.184 6.619 RESID 328 (V): HA 4.120 4.120 3.958 0.162 RESID 328 (V): C 176.606 176.606 176.870 -0.264 RESID 328 (V): CA 65.689 65.689 64.528 1.161 RESID 328 (V): CB 32.255 32.255 31.714 0.541 RESID 328 (V): H 9.057 9.057 7.816 1.240 RESID 329 (C): N 117.585 117.585 114.497 3.088 RESID 329 (C): HA 4.963 4.963 4.501 0.462 RESID 329 (C): C 174.506 174.506 175.506 -1.000 RESID 329 (C): CA 58.198 58.198 59.277 -1.079 RESID 329 (C): CB 31.534 31.534 26.814 4.720 RESID 329 (C): H 8.360 8.360 7.697 0.663 RESID 330 (A): N 130.535 130.535 121.432 9.103 RESID 330 (A): HA 4.570 4.570 4.447 0.123 RESID 330 (A): C 174.982 174.982 175.706 -0.724 RESID 330 (A): CA 50.436 50.436 51.292 -0.856 RESID 330 (A): CB 19.294 19.294 20.380 -1.086 RESID 330 (A): H 7.056 7.056 8.168 -1.112 RESID 331 (C): N 118.433 118.433 119.220 -0.787 RESID 331 (C): HA 3.599 3.599 4.719 -1.120 RESID 331 (C): C 177.945 177.945 176.286 1.659 RESID 331 (C): CA 60.060 60.060 58.995 1.065 RESID 331 (C): CB 30.473 30.473 26.786 3.687 RESID 331 (C): H 7.091 7.091 8.395 -1.304 RESID 332 (H): N 127.771 127.771 126.730 1.041 RESID 332 (H): HA 4.765 4.765 4.341 0.424 RESID 332 (H): C 174.374 174.374 176.166 -1.792 RESID 332 (H): CA 56.249 56.249 59.121 -2.872 RESID 332 (H): CB 29.003 29.003 29.804 -0.801 RESID 332 (H): H 9.757 9.757 8.947 0.810 RESID 333 (L): N 117.836 117.836 116.907 0.929 RESID 333 (L): HA 4.585 4.585 4.081 0.504 RESID 333 (L): C 177.642 177.642 176.935 0.707 RESID 333 (L): CA 55.702 55.702 56.204 -0.502 RESID 333 (L): CB 42.993 42.993 42.672 0.321 RESID 333 (L): H 8.802 8.802 7.884 0.918 RESID 334 (C): N 118.297 118.297 115.242 3.055 RESID 334 (C): HA 5.077 5.077 4.667 0.410 RESID 334 (C): C 176.751 176.751 174.402 2.349 RESID 334 (C): CA 58.842 58.842 57.013 1.829 RESID 334 (C): CB 32.434 32.434 27.909 4.525 RESID 334 (C): H 8.331 8.331 7.813 0.518 RESID 335 (G): N 115.884 115.884 110.642 5.242 RESID 335 (G): C 172.074 172.074 174.054 -1.980 RESID 335 (G): CA 45.752 45.752 45.340 0.412 RESID 335 (G): H 8.620 8.620 8.347 0.273 RESID 336 (G): N 111.245 111.245 111.905 -0.660 RESID 336 (G): C 174.098 174.098 173.591 0.507 RESID 336 (G): CA 45.070 45.070 44.837 0.233 RESID 336 (G): H 9.584 9.584 7.764 1.820 RESID 337 (R): N 118.756 118.756 119.121 -0.365 RESID 337 (R): HA 4.413 4.413 4.296 0.117 RESID 337 (R): C 177.621 177.621 177.214 0.407 RESID 337 (R): CA 55.378 55.378 56.847 -1.469 RESID 337 (R): CB 31.238 31.238 29.281 1.957 RESID 337 (R): H 8.831 8.831 8.696 0.135 RESID 338 (Q): N 120.886 120.886 118.942 1.944 RESID 338 (Q): HA 4.363 4.363 4.073 0.290 RESID 338 (Q): C 176.249 176.249 175.641 0.608 RESID 338 (Q): CA 55.665 55.665 57.714 -2.049 RESID 338 (Q): CB 27.891 27.891 28.953 -1.062 RESID 338 (Q): H 9.579 9.579 8.141 1.438 RESID 339 (D): N 117.642 117.642 110.341 7.301 RESID 339 (D): HA 4.636 4.636 4.858 -0.222 RESID 339 (D): CB 41.238 41.238 39.474 1.764 RESID 339 (D): H 9.693 9.693 7.817 1.876 RESID 340 (P): HA 4.140 4.140 4.103 0.037 RESID 340 (P): C 177.556 177.556 177.157 0.399 RESID 340 (P): CA 65.903 65.903 64.974 0.929 RESID 340 (P): CB 30.065 30.065 31.949 -1.884 RESID 341 (D): N 114.662 114.662 118.660 -3.998 RESID 341 (D): HA 4.614 4.614 4.414 0.200 RESID 341 (D): C 176.392 176.392 176.122 0.270 RESID 341 (D): CA 54.520 54.520 55.516 -0.996 RESID 341 (D): CB 39.193 39.193 40.723 -1.530 RESID 341 (D): H 9.202 9.202 8.614 0.588 RESID 342 (K): N 117.738 117.738 119.784 -2.046 RESID 342 (K): HA 4.382 4.382 4.432 -0.050 RESID 342 (K): C 174.980 174.980 174.146 0.834 RESID 342 (K): CA 54.594 54.594 54.845 -0.251 RESID 342 (K): CB 33.805 33.805 32.644 1.161 RESID 342 (K): H 8.116 8.116 7.322 0.794 RESID 343 (Q): N 119.246 119.246 120.326 -1.080 RESID 343 (Q): HA 4.493 4.493 4.018 0.475 RESID 343 (Q): C 176.159 176.159 174.846 1.313 RESID 343 (Q): CA 53.540 53.540 54.078 -0.538 RESID 343 (Q): CB 29.296 29.296 30.058 -0.762 RESID 343 (Q): H 7.132 7.132 8.082 -0.950 RESID 344 (L): N 125.242 125.242 126.207 -0.965 RESID 344 (L): HA 4.296 4.296 4.798 -0.502 RESID 344 (L): CA 53.487 53.487 54.926 -1.440 RESID 344 (L): CB 44.468 44.468 44.625 -0.157 RESID 344 (L): H 8.226 8.226 9.000 -0.774 RESID 345 (M): N 118.991 118.991 122.505 -3.514 RESID 345 (M): HA 5.427 5.427 5.145 0.282 RESID 345 (M): C 175.081 175.081 175.281 -0.200 RESID 345 (M): CA 53.093 53.093 53.865 -0.772 RESID 345 (M): CB 32.895 32.895 36.768 -3.873 RESID 345 (M): H 8.116 8.116 8.393 -0.277 RESID 346 (C): N 124.820 124.820 123.079 1.741 RESID 346 (C): HA 4.757 4.757 4.814 -0.057 RESID 346 (C): C 177.970 177.970 176.164 1.806 RESID 346 (C): CA 59.850 59.850 59.157 0.693 RESID 346 (C): CB 32.364 32.364 27.928 4.436 RESID 346 (C): H 9.099 9.099 8.554 0.545 RESID 347 (D): N 129.475 129.475 129.349 0.126 RESID 347 (D): HA 4.620 4.620 4.410 0.210 RESID 347 (D): C 174.931 174.931 177.134 -2.203 RESID 347 (D): CA 57.814 57.814 57.067 0.747 RESID 347 (D): CB 40.994 40.994 40.904 0.090 RESID 347 (D): H 9.178 9.178 8.974 0.204 RESID 348 (E): N 124.114 124.114 117.206 6.908 RESID 348 (E): HA 4.869 4.869 4.313 0.556 RESID 348 (E): C 176.511 176.511 176.083 0.428 RESID 348 (E): CA 58.534 58.534 57.729 0.805 RESID 348 (E): CB 30.489 30.489 30.302 0.187 RESID 348 (E): H 9.609 9.609 8.332 1.277 RESID 349 (C): N 118.871 118.871 119.212 -0.341 RESID 349 (C): HA 4.804 4.804 4.676 0.128 RESID 349 (C): CB 32.123 32.123 30.090 2.033 RESID 349 (C): H 8.537 8.537 7.435 1.102 RESID 350 (D): HA 4.463 4.463 4.565 -0.102 RESID 350 (D): CA 55.030 55.030 55.195 -0.165 RESID 350 (D): CB 41.492 41.492 40.319 1.173 RESID 351 (M): N 117.052 117.052 117.116 -0.064 RESID 351 (M): HA 4.521 4.521 4.490 0.031 RESID 351 (M): C 173.531 173.531 175.019 -1.488 RESID 351 (M): CA 54.766 54.766 55.343 -0.577 RESID 351 (M): CB 34.622 34.622 34.869 -0.247 RESID 351 (M): H 8.096 8.096 7.472 0.624 RESID 352 (A): N 123.002 123.002 123.269 -0.267 RESID 352 (A): HA 5.428 5.428 5.265 0.163 RESID 352 (A): C 177.418 177.418 176.502 0.916 RESID 352 (A): CA 50.034 50.034 50.297 -0.263 RESID 352 (A): CB 21.772 21.772 21.429 0.343 RESID 352 (A): H 8.544 8.544 8.116 0.428 RESID 353 (F): N 116.022 116.022 117.446 -1.424 RESID 353 (F): HA 5.152 5.152 4.794 0.358 RESID 353 (F): C 176.914 176.914 176.298 0.616 RESID 353 (F): CA 56.418 56.418 57.468 -1.050 RESID 353 (F): CB 43.159 43.159 41.976 1.183 RESID 353 (F): H 9.096 9.096 8.287 0.809 RESID 354 (H): N 124.101 124.101 124.835 -0.734 RESID 354 (H): HA 4.640 4.640 4.527 0.113 RESID 354 (H): C 180.369 180.369 176.624 3.745 RESID 354 (H): CA 58.792 58.792 57.009 1.783 RESID 354 (H): CB 31.074 31.074 29.994 1.081 RESID 354 (H): H 9.411 9.411 9.214 0.197 RESID 355 (I): N 115.009 115.009 120.712 -5.703 RESID 355 (I): HA 3.940 3.940 3.550 0.391 RESID 355 (I): C 175.470 175.470 176.282 -0.812 RESID 355 (I): CA 65.585 65.585 64.356 1.229 RESID 355 (I): CB 36.300 36.300 37.513 -1.213 RESID 355 (I): H 8.608 8.608 7.993 0.615 RESID 356 (Y): N 110.679 110.679 116.793 -6.114 RESID 356 (Y): HA 4.803 4.803 4.330 0.473 RESID 356 (Y): C 177.068 177.068 177.892 -0.824 RESID 356 (Y): CA 54.982 54.982 61.119 -6.137 RESID 356 (Y): CB 36.755 36.755 37.231 -0.476 RESID 356 (Y): H 6.124 6.124 7.490 -1.366 RESID 357 (C): N 121.562 121.562 116.806 4.756 RESID 357 (C): HA 4.521 4.521 4.141 0.380 RESID 357 (C): C 174.859 174.859 176.717 -1.858 RESID 357 (C): CA 62.320 62.320 61.070 1.250 RESID 357 (C): CB 30.913 30.913 26.542 4.371 RESID 357 (C): H 7.611 7.611 7.609 0.002 RESID 358 (L): N 119.045 119.045 117.803 1.242 RESID 358 (L): HA 4.021 4.021 4.215 -0.194 RESID 358 (L): C 178.009 178.009 176.665 1.344 RESID 358 (L): CA 55.269 55.269 56.803 -1.534 RESID 358 (L): CB 43.900 43.900 42.601 1.299 RESID 358 (L): H 6.411 6.411 8.453 -2.042 RESID 359 (D): N 117.081 117.081 115.550 1.531 RESID 359 (D): HA 4.883 4.883 4.473 0.410 RESID 359 (D): CA 50.148 50.148 54.465 -4.317 RESID 359 (D): CB 43.474 43.474 39.390 4.084 RESID 359 (D): H 8.156 8.156 7.894 0.262 RESID 361 (P): HA 4.468 4.468 4.203 0.265 RESID 361 (P): C 177.756 177.756 177.397 0.359 RESID 361 (P): CA 63.126 63.126 64.673 -1.547 RESID 361 (P): CB 32.529 32.529 31.456 1.073 RESID 362 (L): N 120.920 120.920 117.314 3.606 RESID 362 (L): HA 4.758 4.758 4.054 0.704 RESID 362 (L): C 177.381 177.381 178.153 -0.772 RESID 362 (L): CA 53.240 53.240 56.208 -2.968 RESID 362 (L): CB 43.893 43.893 41.634 2.259 RESID 362 (L): H 7.819 7.819 7.698 0.121 RESID 363 (S): N 115.231 115.231 112.111 3.120 RESID 363 (S): HA 4.367 4.367 4.053 0.314 RESID 363 (S): C 174.081 174.081 173.904 0.177 RESID 363 (S): CA 59.311 59.311 59.545 -0.234 RESID 363 (S): CB 63.714 63.714 62.895 0.819 RESID 363 (S): H 8.914 8.914 7.815 1.099 RESID 364 (S): N 112.875 112.875 113.972 -1.097 RESID 364 (S): HA 4.455 4.455 4.580 -0.125 RESID 364 (S): C 173.006 173.006 172.638 0.368 RESID 364 (S): CA 56.612 56.612 57.373 -0.761 RESID 364 (S): CB 65.059 65.059 64.267 0.792 RESID 364 (S): H 7.479 7.479 7.483 -0.004 RESID 365 (V): N 123.167 123.167 121.495 1.672 RESID 365 (V): HA 3.865 3.865 4.389 -0.524 RESID 365 (V): CA 61.284 61.284 58.955 2.329 RESID 365 (V): CB 32.126 32.126 31.779 0.347 RESID 365 (V): H 8.728 8.728 8.285 0.443 RESID 366 (P): HA 4.407 4.407 4.118 0.289 RESID 366 (P): C 175.813 175.813 177.214 -1.401 RESID 366 (P): CA 63.409 63.409 63.898 -0.489 RESID 366 (P): CB 32.350 32.350 30.700 1.650 RESID 367 (S): N 116.072 116.072 113.240 2.832 RESID 367 (S): HA 4.412 4.412 4.046 0.366 RESID 367 (S): C 174.797 174.797 175.538 -0.741 RESID 367 (S): CA 58.597 58.597 59.715 -1.118 RESID 367 (S): CB 64.443 64.443 62.109 2.334 RESID 367 (S): H 8.670 8.670 7.749 0.921 RESID 368 (E): N 122.594 122.594 120.938 1.656 RESID 368 (E): HA 4.175 4.175 4.055 0.120 RESID 368 (E): C 176.420 176.420 176.506 -0.086 RESID 368 (E): CA 57.835 57.835 58.289 -0.454 RESID 368 (E): CB 30.845 30.845 30.126 0.719 RESID 368 (E): H 8.745 8.745 7.565 1.180 RESID 369 (D): N 120.677 120.677 116.894 3.783 RESID 369 (D): HA 4.330 4.330 4.776 -0.446 RESID 369 (D): C 174.213 174.213 175.398 -1.185 RESID 369 (D): CA 57.221 57.221 51.909 5.312 RESID 369 (D): CB 41.352 41.352 42.414 -1.062 RESID 369 (D): H 8.630 8.630 7.708 0.922 RESID 370 (E): N 115.529 115.529 118.818 -3.289 RESID 370 (E): HA 4.846 4.846 4.118 0.728 RESID 370 (E): C 175.061 175.061 175.275 -0.214 RESID 370 (E): CA 54.365 54.365 56.983 -2.618 RESID 370 (E): CB 32.333 32.333 27.673 4.660 RESID 370 (E): H 7.837 7.837 8.644 -0.807 RESID 371 (W): N 123.853 123.853 125.926 -2.073 RESID 371 (W): HA 4.312 4.312 4.678 -0.366 RESID 371 (W): C 171.613 171.613 173.456 -1.843 RESID 371 (W): CA 59.719 59.719 55.846 3.873 RESID 371 (W): CB 31.138 31.138 30.535 0.603 RESID 371 (W): H 9.168 9.168 7.991 1.177 RESID 372 (Y): N 122.789 122.789 121.519 1.270 RESID 372 (Y): HA 5.233 5.233 4.276 0.957 RESID 372 (Y): C 173.878 173.878 175.052 -1.174 RESID 372 (Y): CA 54.847 54.847 55.749 -0.902 RESID 372 (Y): CB 41.441 41.441 40.914 0.527 RESID 372 (Y): H 6.917 6.917 7.687 -0.770 RESID 373 (C): N 127.559 127.559 119.442 8.117 RESID 373 (C): HA 3.494 3.494 4.098 -0.604 RESID 373 (C): CA 57.469 57.469 56.443 1.026 RESID 373 (C): H 9.330 9.330 8.508 0.822 RESID 374 (P): C 178.009 178.009 178.330 -0.321 RESID 374 (P): CA 65.394 65.394 65.890 -0.496 RESID 374 (P): CB 32.145 32.145 31.888 0.257 RESID 375 (E): N 116.741 116.741 115.604 1.137 RESID 375 (E): HA 4.227 4.227 4.057 0.170 RESID 375 (E): C 177.139 177.139 178.717 -1.578 RESID 375 (E): CA 58.436 58.436 58.753 -0.317 RESID 375 (E): CB 30.814 30.814 28.546 2.268 RESID 375 (E): H 8.142 8.142 8.755 -0.613 RESID 376 (C): N 122.428 122.428 119.562 2.866 RESID 376 (C): HA 4.038 4.038 4.167 -0.129 RESID 376 (C): C 176.671 176.671 176.972 -0.301 RESID 376 (C): CA 62.516 62.516 62.394 0.122 RESID 376 (C): CB 31.207 31.207 26.256 4.951 RESID 376 (C): H 8.084 8.084 7.653 0.431 RESID 377 (R): N 117.649 117.649 117.114 0.535 RESID 377 (R): HA 3.930 3.930 4.083 -0.153 RESID 377 (R): C 175.223 175.223 175.731 -0.508 RESID 377 (R): CA 56.343 56.343 57.245 -0.902 RESID 377 (R): CB 30.723 30.723 30.482 0.241 RESID 377 (R): H 7.867 7.867 7.873 -0.006 RESID 378 (N): N 119.704 119.704 115.890 3.814 RESID 378 (N): HA 4.695 4.695 4.454 0.241 RESID 378 (N): C 173.930 173.930 174.466 -0.536 RESID 378 (N): CA 53.133 53.133 53.781 -0.648 RESID 378 (N): CB 39.437 39.437 37.017 2.420 RESID 378 (N): H 8.216 8.216 7.910 0.306 N HA C CA CB H RESID 313 (P): ----- -0.021 0.133 -0.437 -0.438 ----- RESID 314 (S): 5.136 -0.047 1.128 1.409 -0.491 2.545 RESID 315 (C): 2.117 0.160 0.158 -0.697 4.805 0.554 RESID 316 (K): 1.681 -0.117 0.404 -0.277 -0.376 0.089 RESID 317 (H): 5.250 -0.389 2.105 5.066 1.278 1.000 RESID 318 (C): -6.505 0.555 0.570 -2.653 5.979 0.276 RESID 319 (K): -5.995 -0.221 -1.177 0.793 -3.829 -0.619 RESID 320 (D): 2.556 -0.136 -0.292 -0.447 -1.266 0.510 RESID 321 (D): 0.253 -0.261 0.421 0.777 -1.948 -0.382 RESID 322 (V): -0.722 0.110 0.060 -0.824 -0.734 -0.548 RESID 323 (N): 0.874 0.093 -0.662 -0.824 0.302 0.423 RESID 324 (R): 2.092 0.088 1.968 -0.271 -0.130 0.214 RESID 325 (L): -0.466 -0.155 0.410 1.294 -1.946 -0.078 RESID 326 (C): -2.002 0.064 -1.780 1.103 5.439 0.315 RESID 327 (R): 0.254 0.442 -1.667 -2.898 -0.921 0.181 RESID 328 (V): 6.619 0.162 -0.264 1.161 0.541 1.240 RESID 329 (C): 3.088 0.462 -1.000 -1.079 4.720 0.663 RESID 330 (A): 9.103 0.123 -0.724 -0.856 -1.086 -1.112 RESID 331 (C): -0.787 -1.120 1.659 1.065 3.687 -1.304 RESID 332 (H): 1.041 0.424 -1.792 -2.872 -0.801 0.810 RESID 333 (L): 0.929 0.504 0.707 -0.502 0.321 0.918 RESID 334 (C): 3.055 0.410 2.349 1.829 4.525 0.518 RESID 335 (G): 5.242 ----- -1.980 0.412 ----- 0.273 RESID 336 (G): -0.660 ----- 0.507 0.233 ----- 1.820 RESID 337 (R): -0.365 0.117 0.407 -1.469 1.957 0.135 RESID 338 (Q): 1.944 0.290 0.608 -2.049 -1.062 1.438 RESID 339 (D): 7.301 -0.222 ----- ----- 1.764 1.876 RESID 340 (P): ----- 0.037 0.399 0.929 -1.884 ----- RESID 341 (D): -3.998 0.200 0.270 -0.996 -1.530 0.588 RESID 342 (K): -2.046 -0.050 0.834 -0.251 1.161 0.794 RESID 343 (Q): -1.080 0.475 1.313 -0.538 -0.762 -0.950 RESID 344 (L): -0.965 -0.502 ----- -1.440 -0.157 -0.774 RESID 345 (M): -3.514 0.282 -0.200 -0.772 -3.873 -0.277 RESID 346 (C): 1.741 -0.057 1.806 0.693 4.436 0.545 RESID 347 (D): 0.126 0.210 -2.203 0.747 0.090 0.204 RESID 348 (E): 6.908 0.556 0.428 0.805 0.187 1.277 RESID 349 (C): -0.341 0.128 ----- ----- 2.033 1.102 RESID 350 (D): ----- -0.102 ----- -0.165 1.173 ----- RESID 351 (M): -0.064 0.031 -1.488 -0.577 -0.247 0.624 RESID 352 (A): -0.267 0.163 0.916 -0.263 0.343 0.428 RESID 353 (F): -1.424 0.358 0.616 -1.050 1.183 0.809 RESID 354 (H): -0.734 0.113 3.745 1.783 1.081 0.197 RESID 355 (I): -5.703 0.391 -0.812 1.229 -1.213 0.615 RESID 356 (Y): -6.114 0.473 -0.824 -6.137 -0.476 -1.366 RESID 357 (C): 4.756 0.380 -1.858 1.250 4.371 0.002 RESID 358 (L): 1.242 -0.194 1.344 -1.534 1.299 -2.042 RESID 359 (D): 1.531 0.410 ----- -4.317 4.084 0.262 RESID 361 (P): ----- 0.265 0.359 -1.547 1.073 ----- RESID 362 (L): 3.606 0.704 -0.772 -2.968 2.259 0.121 RESID 363 (S): 3.120 0.314 0.177 -0.234 0.819 1.099 RESID 364 (S): -1.097 -0.125 0.368 -0.761 0.792 -0.004 RESID 365 (V): 1.672 -0.524 ----- 2.329 0.347 0.443 RESID 366 (P): ----- 0.289 -1.401 -0.489 1.650 ----- RESID 367 (S): 2.832 0.366 -0.741 -1.118 2.334 0.921 RESID 368 (E): 1.656 0.120 -0.086 -0.454 0.719 1.180 RESID 369 (D): 3.783 -0.446 -1.185 5.312 -1.062 0.922 RESID 370 (E): -3.289 0.728 -0.214 -2.618 4.660 -0.807 RESID 371 (W): -2.073 -0.366 -1.843 3.873 0.603 1.177 RESID 372 (Y): 1.270 0.957 -1.174 -0.902 0.527 -0.770 RESID 373 (C): 8.117 -0.604 ----- 1.026 ----- 0.822 RESID 374 (P): ----- ----- -0.321 -0.496 0.257 ----- RESID 375 (E): 1.137 0.170 -1.578 -0.317 2.268 -0.613 RESID 376 (C): 2.866 -0.129 -0.301 0.122 4.951 0.431 RESID 377 (R): 0.535 -0.153 -0.508 -0.902 0.241 -0.006 RESID 378 (N): 3.814 0.241 -0.536 -0.648 2.420 0.306 DATA CS_STAT_INFO N RMS: 3.497 ppm Count: 60 Average Difference: -0.965 +/- 3.390 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 68 Average Difference: -0.079 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 58 Average Difference: 0.055 +/- 1.216 ppm DATA CS_STAT_INFO CA RMS: 1.846 ppm Count: 64 Average Difference: 0.218 +/- 1.848 ppm DATA CS_STAT_INFO CB RMS: 2.369 ppm Count: 62 Average Difference: -0.910 +/- 2.205 ppm DATA CS_STAT_INFO HN RMS: 0.887 ppm Count: 60 Average Difference: -0.309 +/- 0.839 ppm