For BMRB entry 25496: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.736 -0.207 RESID 328 (S): CA 58.118 58.118 58.221 -0.103 RESID 328 (S): CB 64.117 64.117 65.028 -0.911 RESID 329 (H): HA 4.654 4.654 4.925 -0.271 RESID 329 (H): C 173.744 173.744 173.238 0.506 RESID 329 (H): CA 56.885 56.885 56.529 0.356 RESID 329 (H): CB 30.774 30.774 31.366 -0.592 RESID 330 (I): N 122.460 122.460 120.913 1.547 RESID 330 (I): HA 4.082 4.082 3.851 0.231 RESID 330 (I): C 175.646 175.646 174.383 1.263 RESID 330 (I): CA 61.398 61.398 61.932 -0.534 RESID 330 (I): CB 38.970 38.970 39.298 -0.328 RESID 330 (I): H 8.061 8.061 8.089 -0.028 RESID 331 (D): N 124.249 124.249 117.619 6.630 RESID 331 (D): HA 4.660 4.660 4.751 -0.091 RESID 331 (D): C 176.442 176.442 176.594 -0.152 RESID 331 (D): CA 54.302 54.302 54.195 0.107 RESID 331 (D): CB 41.269 41.269 40.790 0.479 RESID 331 (D): H 8.410 8.410 8.158 0.252 RESID 332 (E): N 123.804 123.804 120.552 3.252 RESID 332 (E): HA 4.228 4.228 4.273 -0.045 RESID 332 (E): C 177.825 177.825 178.300 -0.475 RESID 332 (E): CA 58.320 58.320 59.117 -0.797 RESID 332 (E): CB 30.092 30.092 29.602 0.490 RESID 332 (E): H 8.545 8.545 8.652 -0.107 RESID 333 (T): N 116.117 116.117 115.458 0.659 RESID 333 (T): HA 4.011 4.011 4.033 -0.022 RESID 333 (T): C 176.332 176.332 175.572 0.760 RESID 333 (T): CA 65.479 65.479 66.104 -0.625 RESID 333 (T): CB 68.808 68.808 68.174 0.634 RESID 333 (T): H 8.226 8.226 7.897 0.329 RESID 334 (A): N 125.189 125.189 122.658 2.531 RESID 334 (A): HA 3.999 3.999 4.277 -0.278 RESID 334 (A): C 180.271 180.271 178.672 1.599 RESID 334 (A): CA 55.469 55.469 54.445 1.024 RESID 334 (A): CB 18.601 18.601 18.015 0.586 RESID 334 (A): H 8.273 8.273 7.861 0.412 RESID 335 (A): N 121.487 121.487 121.225 0.262 RESID 335 (A): HA 3.902 3.902 4.146 -0.244 RESID 335 (A): C 179.157 179.157 179.509 -0.352 RESID 335 (A): CA 55.039 55.039 54.812 0.227 RESID 335 (A): CB 18.180 18.180 18.574 -0.394 RESID 335 (A): H 8.369 8.369 7.593 0.776 RESID 336 (K): N 116.913 116.913 119.018 -2.105 RESID 336 (K): HA 4.131 4.131 4.046 0.085 RESID 336 (K): C 178.777 178.777 178.454 0.323 RESID 336 (K): CA 58.398 58.398 58.789 -0.391 RESID 336 (K): CB 32.169 32.169 32.101 0.068 RESID 336 (K): H 8.035 8.035 7.617 0.418 RESID 337 (F): N 118.691 118.691 116.349 2.342 RESID 337 (F): HA 4.337 4.337 4.276 0.061 RESID 337 (F): C 175.524 175.524 175.619 -0.095 RESID 337 (F): CA 60.902 60.902 60.131 0.771 RESID 337 (F): CB 40.583 40.583 39.417 1.166 RESID 337 (F): H 8.163 8.163 8.383 -0.220 RESID 338 (T): N 100.949 100.949 107.738 -6.789 RESID 338 (T): HA 4.053 4.053 4.382 -0.329 RESID 338 (T): C 174.723 174.723 174.613 0.110 RESID 338 (T): CA 61.710 61.710 62.322 -0.612 RESID 338 (T): CB 70.426 70.426 70.834 -0.408 RESID 338 (T): H 7.441 7.441 7.667 -0.226 RESID 339 (E): N 125.851 125.851 123.523 2.328 RESID 339 (E): HA 4.125 4.125 4.189 -0.064 RESID 339 (E): C 177.485 177.485 177.242 0.243 RESID 339 (E): CA 58.023 58.023 57.203 0.820 RESID 339 (E): CB 29.486 29.486 30.017 -0.531 RESID 339 (E): H 7.454 7.454 8.266 -0.812 RESID 340 (G): N 114.957 114.957 113.638 1.319 RESID 340 (G): C 173.236 173.236 174.227 -0.991 RESID 340 (G): CA 46.021 46.021 45.111 0.910 RESID 340 (G): H 9.007 9.007 8.729 0.278 RESID 341 (V): N 117.477 117.477 121.759 -4.282 RESID 341 (V): HA 4.436 4.436 4.097 0.339 RESID 341 (V): C 174.547 174.547 174.525 0.022 RESID 341 (V): CA 62.563 62.563 61.972 0.591 RESID 341 (V): CB 31.667 31.667 32.596 -0.929 RESID 341 (V): H 7.237 7.237 7.254 -0.017 RESID 342 (N): N 127.142 127.142 121.111 6.031 RESID 342 (N): HA 4.854 4.854 4.751 0.103 RESID 342 (N): CB 42.265 42.265 40.118 2.147 RESID 342 (N): H 8.774 8.774 8.080 0.694 RESID 343 (P): HA 3.986 3.986 3.893 0.093 RESID 343 (P): C 177.433 177.433 177.675 -0.242 RESID 343 (P): CA 61.945 61.945 63.037 -1.092 RESID 343 (P): CB 31.810 31.810 31.787 0.023 RESID 344 (G): N 104.635 104.635 106.406 -1.771 RESID 344 (G): C 176.810 176.810 174.867 1.943 RESID 344 (G): CA 47.617 47.617 44.789 2.828 RESID 344 (G): H 8.084 8.084 8.342 -0.258 RESID 345 (G): N 108.317 108.317 108.932 -0.615 RESID 345 (G): C 173.452 173.452 172.804 0.648 RESID 345 (G): CA 44.413 44.413 44.149 0.264 RESID 345 (G): H 8.933 8.933 8.006 0.927 RESID 346 (D): N 118.647 118.647 119.780 -1.133 RESID 346 (D): HA 4.635 4.635 4.576 0.059 RESID 346 (D): C 174.546 174.546 175.219 -0.673 RESID 346 (D): CA 53.301 53.301 53.561 -0.260 RESID 346 (D): CB 42.015 42.015 41.706 0.309 RESID 346 (D): H 8.233 8.233 8.341 -0.108 RESID 347 (R): N 120.155 120.155 120.491 -0.336 RESID 347 (R): HA 1.291 1.291 2.932 -1.641 RESID 347 (R): C 175.352 175.352 174.770 0.582 RESID 347 (R): CA 57.308 57.308 56.249 1.059 RESID 347 (R): CB 30.369 30.369 27.402 2.967 RESID 347 (R): H 7.957 7.957 7.892 0.065 RESID 348 (N): N 122.972 122.972 116.070 6.902 RESID 348 (N): HA 4.597 4.597 4.441 0.156 RESID 348 (N): C 170.699 170.699 175.932 -5.233 RESID 348 (N): CA 53.554 53.554 55.580 -2.026 RESID 348 (N): CB 38.940 38.940 38.654 0.286 RESID 348 (N): H 7.257 7.257 7.783 -0.526 RESID 349 (C): N 113.504 113.504 110.923 2.581 RESID 349 (C): HA 4.193 4.193 4.509 -0.316 RESID 349 (C): C 173.282 173.282 173.280 0.002 RESID 349 (C): CA 63.320 63.320 59.508 3.812 RESID 349 (C): CB 28.119 28.119 27.556 0.563 RESID 349 (C): H 8.547 8.547 8.407 0.140 RESID 350 (F): N 117.559 117.559 121.203 -3.644 RESID 350 (F): HA 5.248 5.248 5.210 0.038 RESID 350 (F): C 174.684 174.684 175.790 -1.106 RESID 350 (F): CA 57.124 57.124 57.874 -0.750 RESID 350 (F): CB 40.153 40.153 40.557 -0.404 RESID 350 (F): H 8.412 8.412 8.142 0.270 RESID 351 (I): N 121.862 121.862 121.582 0.280 RESID 351 (I): HA 4.877 4.877 4.710 0.167 RESID 351 (I): C 173.775 173.775 174.873 -1.098 RESID 351 (I): CA 56.862 56.862 58.413 -1.551 RESID 351 (I): CB 40.043 40.043 38.046 1.997 RESID 351 (I): H 9.703 9.703 9.332 0.371 RESID 352 (Y): N 127.422 127.422 129.357 -1.935 RESID 352 (Y): HA 4.729 4.729 4.963 -0.234 RESID 352 (Y): C 173.208 173.208 173.957 -0.749 RESID 352 (Y): CB 41.940 41.940 41.402 0.538 RESID 352 (Y): H 9.395 9.395 9.268 0.127 RESID 353 (C): N 128.796 128.796 127.660 1.136 RESID 353 (C): HA 5.634 5.634 5.577 0.057 RESID 353 (C): C 172.038 172.038 172.564 -0.526 RESID 353 (C): CA 55.862 55.862 56.456 -0.594 RESID 353 (C): CB 29.687 29.687 30.324 -0.637 RESID 353 (C): H 8.709 8.709 8.609 0.100 RESID 354 (S): N 122.219 122.219 122.340 -0.121 RESID 354 (S): HA 5.574 5.574 5.184 0.390 RESID 354 (S): C 173.380 173.380 173.550 -0.170 RESID 354 (S): CA 56.788 56.788 56.196 0.592 RESID 354 (S): CB 67.119 67.119 65.198 1.921 RESID 354 (S): H 9.462 9.462 9.098 0.364 RESID 355 (N): N 114.875 114.875 119.984 -5.109 RESID 355 (N): HA 4.376 4.376 4.339 0.037 RESID 355 (N): C 174.593 174.593 173.932 0.661 RESID 355 (N): CA 53.733 53.733 54.130 -0.397 RESID 355 (N): CB 38.325 38.325 37.671 0.654 RESID 355 (N): H 8.566 8.566 8.531 0.035 RESID 356 (L): N 115.330 115.330 119.401 -4.071 RESID 356 (L): HA 4.252 4.252 4.414 -0.162 RESID 356 (L): CA 54.227 54.227 54.168 0.059 RESID 356 (L): CB 40.986 40.986 41.764 -0.778 RESID 356 (L): H 8.783 8.783 7.836 0.947 RESID 357 (P): HA 4.462 4.462 4.127 0.335 RESID 357 (P): CA 62.861 62.861 62.312 0.548 RESID 357 (P): CB 31.705 31.705 32.556 -0.851 RESID 358 (F): HA 4.477 4.477 4.524 -0.047 RESID 358 (F): CA 58.773 58.773 58.907 -0.134 RESID 358 (F): CB 37.249 37.249 38.483 -1.234 RESID 358 (F): H 9.179 9.179 8.290 0.889 RESID 359 (S): N 112.113 112.113 114.602 -2.489 RESID 359 (S): HA 4.322 4.322 4.547 -0.225 RESID 359 (S): C 174.469 174.469 174.802 -0.333 RESID 359 (S): CA 58.445 58.445 58.897 -0.452 RESID 359 (S): CB 63.157 63.157 62.863 0.294 RESID 359 (S): H 7.886 7.886 8.063 -0.177 RESID 360 (T): N 120.161 120.161 118.624 1.537 RESID 360 (T): HA 3.985 3.985 4.393 -0.408 RESID 360 (T): C 172.629 172.629 173.380 -0.751 RESID 360 (T): CA 65.828 65.828 64.082 1.746 RESID 360 (T): CB 69.263 69.263 69.789 -0.526 RESID 360 (T): H 7.578 7.578 7.479 0.099 RESID 361 (A): N 131.908 131.908 127.330 4.578 RESID 361 (A): HA 4.858 4.858 4.767 0.091 RESID 361 (A): C 178.432 178.432 177.938 0.494 RESID 361 (A): CB 21.595 21.595 21.346 0.249 RESID 361 (A): H 9.728 9.728 8.162 1.566 RESID 362 (R): N 123.089 123.089 120.097 2.992 RESID 362 (R): HA 3.742 3.742 3.950 -0.208 RESID 362 (R): C 178.911 178.911 177.775 1.136 RESID 362 (R): CA 61.052 61.052 59.675 1.377 RESID 362 (R): CB 29.222 29.222 30.148 -0.926 RESID 362 (R): H 9.146 9.146 8.846 0.300 RESID 363 (S): N 110.693 110.693 113.738 -3.045 RESID 363 (S): HA 4.245 4.245 4.397 -0.152 RESID 363 (S): C 177.428 177.428 175.801 1.627 RESID 363 (S): CA 61.746 61.746 61.068 0.678 RESID 363 (S): CB 61.841 61.841 62.567 -0.726 RESID 363 (S): H 8.542 8.542 8.304 0.238 RESID 364 (D): N 120.802 120.802 121.294 -0.492 RESID 364 (D): HA 4.506 4.506 4.588 -0.082 RESID 364 (D): C 178.851 178.851 177.825 1.026 RESID 364 (D): CA 57.314 57.314 56.229 1.085 RESID 364 (D): CB 41.201 41.201 41.167 0.034 RESID 364 (D): H 7.324 7.324 7.810 -0.486 RESID 365 (L): N 116.278 116.278 119.323 -3.045 RESID 365 (L): HA 3.986 3.986 3.940 0.046 RESID 365 (L): C 179.427 179.427 178.224 1.203 RESID 365 (L): CA 57.272 57.272 58.011 -0.739 RESID 365 (L): CB 41.145 41.145 41.590 -0.445 RESID 365 (L): H 7.860 7.860 7.537 0.323 RESID 366 (F): N 117.171 117.171 113.740 3.431 RESID 366 (F): HA 3.865 3.865 4.276 -0.411 RESID 366 (F): C 178.806 178.806 177.291 1.515 RESID 366 (F): CA 62.476 62.476 60.573 1.903 RESID 366 (F): CB 38.288 38.288 37.757 0.531 RESID 366 (F): H 7.327 7.327 8.164 -0.837 RESID 367 (D): N 120.564 120.564 120.188 0.376 RESID 367 (D): HA 4.480 4.480 4.525 -0.045 RESID 367 (D): C 176.534 176.534 177.627 -1.093 RESID 367 (D): CA 57.056 57.056 57.566 -0.510 RESID 367 (D): CB 40.638 40.638 41.239 -0.601 RESID 367 (D): H 7.445 7.445 7.563 -0.118 RESID 368 (L): N 119.432 119.432 115.050 4.382 RESID 368 (L): HA 4.025 4.025 4.304 -0.279 RESID 368 (L): C 176.145 176.145 177.952 -1.807 RESID 368 (L): CA 56.873 56.873 56.239 0.634 RESID 368 (L): CB 43.319 43.319 42.124 1.194 RESID 368 (L): H 7.606 7.606 7.364 0.242 RESID 369 (F): N 112.071 112.071 117.973 -5.902 RESID 369 (F): HA 4.232 4.232 4.564 -0.332 RESID 369 (F): C 178.931 178.931 178.319 0.612 RESID 369 (F): CA 59.997 59.997 60.261 -0.264 RESID 369 (F): CB 38.252 38.252 39.676 -1.424 RESID 369 (F): H 8.345 8.345 8.384 -0.039 RESID 370 (G): N 112.888 112.888 108.044 4.844 RESID 370 (G): CA 47.798 47.798 47.487 0.311 RESID 370 (G): H 7.930 7.930 8.134 -0.204 RESID 371 (P): HA 4.303 4.303 4.585 -0.282 RESID 371 (P): C 177.165 177.165 176.816 0.349 RESID 371 (P): CA 64.983 64.983 63.654 1.329 RESID 371 (P): CB 31.938 31.938 31.544 0.394 RESID 372 (I): N 114.504 114.504 117.758 -3.254 RESID 372 (I): HA 3.768 3.768 4.133 -0.365 RESID 372 (I): C 175.350 175.350 176.592 -1.242 RESID 372 (I): CA 61.367 61.367 61.722 -0.355 RESID 372 (I): CB 37.369 37.369 38.245 -0.876 RESID 372 (I): H 6.958 6.958 8.033 -1.075 RESID 373 (G): N 104.318 104.318 106.106 -1.788 RESID 373 (G): C 170.883 170.883 172.311 -1.428 RESID 373 (G): CA 44.944 44.944 45.040 -0.096 RESID 373 (G): H 7.378 7.378 7.539 -0.161 RESID 374 (K): N 117.509 117.509 122.734 -5.225 RESID 374 (K): HA 4.189 4.189 4.530 -0.341 RESID 374 (K): C 176.856 176.856 175.595 1.261 RESID 374 (K): CA 58.072 58.072 55.577 2.495 RESID 374 (K): CB 32.810 32.810 32.906 -0.096 RESID 374 (K): H 8.142 8.142 8.439 -0.297 RESID 375 (I): N 128.142 128.142 128.107 0.035 RESID 375 (I): HA 4.034 4.034 3.410 0.624 RESID 375 (I): C 176.114 176.114 176.597 -0.483 RESID 375 (I): CA 60.410 60.410 61.344 -0.934 RESID 375 (I): CB 40.568 40.568 37.330 3.238 RESID 375 (I): H 8.618 8.618 8.561 0.057 RESID 376 (N): N 125.368 125.368 128.024 -2.656 RESID 376 (N): HA 4.741 4.741 4.618 0.123 RESID 376 (N): C 175.240 175.240 174.938 0.302 RESID 376 (N): CA 53.588 53.588 54.642 -1.054 RESID 376 (N): CB 39.260 39.260 39.131 0.129 RESID 376 (N): H 8.887 8.887 8.763 0.124 RESID 377 (N): N 115.475 115.475 114.710 0.765 RESID 377 (N): HA 4.583 4.583 4.787 -0.204 RESID 377 (N): C 171.812 171.812 172.492 -0.680 RESID 377 (N): CA 52.860 52.860 52.803 0.057 RESID 377 (N): CB 45.153 45.153 41.713 3.440 RESID 377 (N): H 7.318 7.318 7.624 -0.306 RESID 378 (A): N 123.304 123.304 120.849 2.455 RESID 378 (A): HA 4.936 4.936 4.775 0.161 RESID 378 (A): C 174.171 174.171 174.735 -0.564 RESID 378 (A): CA 52.279 52.279 51.639 0.640 RESID 378 (A): CB 21.364 21.364 21.523 -0.159 RESID 378 (A): H 8.599 8.599 8.138 0.461 RESID 379 (E): N 115.865 115.865 118.692 -2.827 RESID 379 (E): HA 4.703 4.703 4.701 0.002 RESID 379 (E): C 175.279 175.279 174.355 0.924 RESID 379 (E): CA 53.706 53.706 54.958 -1.252 RESID 379 (E): CB 34.662 34.662 34.587 0.075 RESID 379 (E): H 8.281 8.281 8.769 -0.488 RESID 380 (L): N 121.221 121.221 121.294 -0.073 RESID 380 (L): HA 4.740 4.740 4.759 -0.019 RESID 380 (L): C 177.196 177.196 176.574 0.622 RESID 380 (L): CA 53.694 53.694 53.321 0.373 RESID 380 (L): CB 42.181 42.181 43.397 -1.216 RESID 380 (L): H 9.226 9.226 8.539 0.687 RESID 381 (K): N 125.411 125.411 124.532 0.879 RESID 381 (K): HA 4.661 4.661 4.447 0.214 RESID 381 (K): CA 53.835 53.835 54.684 -0.848 RESID 381 (K): CB 34.425 34.425 33.298 1.127 RESID 381 (K): H 8.666 8.666 8.406 0.260 RESID 382 (P): HA 4.892 4.892 4.439 0.453 RESID 382 (P): C 175.862 175.862 176.187 -0.325 RESID 382 (P): CA 62.380 62.380 62.927 -0.547 RESID 382 (P): CB 33.002 33.002 32.651 0.351 RESID 383 (Q): N 116.126 116.126 117.910 -1.784 RESID 383 (Q): HA 4.674 4.674 4.525 0.149 RESID 383 (Q): CA 55.004 55.004 55.001 0.003 RESID 383 (Q): CB 31.028 31.028 30.466 0.562 RESID 383 (Q): H 8.730 8.730 8.283 0.447 RESID 384 (E): N 122.808 122.808 125.118 -2.310 RESID 384 (E): HA 4.094 4.094 4.171 -0.077 RESID 384 (E): CA 59.023 59.023 58.344 0.679 RESID 384 (E): CB 30.110 30.110 29.560 0.550 RESID 384 (E): H 8.775 8.775 8.957 -0.182 RESID 385 (N): N 116.384 116.384 115.618 0.766 RESID 385 (N): HA 4.521 4.521 4.664 -0.143 RESID 385 (N): C 176.919 176.919 175.203 1.716 RESID 385 (N): CA 53.173 53.173 52.859 0.314 RESID 385 (N): CB 37.502 37.502 38.389 -0.887 RESID 385 (N): H 8.669 8.669 8.267 0.402 RESID 386 (G): N 106.569 106.569 108.864 -2.295 RESID 386 (G): C 174.412 174.412 174.060 0.352 RESID 386 (G): CA 45.845 45.845 45.223 0.622 RESID 386 (G): H 8.202 8.202 7.673 0.529 RESID 387 (Q): N 120.270 120.270 121.355 -1.085 RESID 387 (Q): HA 4.590 4.590 4.516 0.074 RESID 387 (Q): CA 53.497 53.497 53.665 -0.168 RESID 387 (Q): CB 27.754 27.754 29.116 -1.362 RESID 387 (Q): H 7.998 7.998 8.118 -0.120 RESID 388 (P): HA 4.526 4.526 4.563 -0.037 RESID 388 (P): C 176.554 176.554 176.654 -0.100 RESID 388 (P): CA 63.055 63.055 63.053 0.002 RESID 388 (P): CB 32.368 32.368 32.636 -0.268 RESID 389 (T): N 108.985 108.985 115.505 -6.520 RESID 389 (T): HA 4.292 4.292 4.350 -0.058 RESID 389 (T): C 177.599 177.599 176.309 1.290 RESID 389 (T): CA 61.723 61.723 61.712 0.011 RESID 389 (T): CB 71.140 71.140 69.372 1.768 RESID 389 (T): H 8.449 8.449 8.453 -0.004 RESID 390 (G): N 113.310 113.310 109.493 3.817 RESID 390 (G): C 172.086 172.086 173.454 -1.368 RESID 390 (G): CA 46.834 46.834 45.369 1.465 RESID 390 (G): H 9.049 9.049 8.733 0.316 RESID 391 (V): N 119.036 119.036 119.907 -0.871 RESID 391 (V): HA 5.171 5.171 4.824 0.347 RESID 391 (V): C 174.787 174.787 174.156 0.631 RESID 391 (V): CA 60.070 60.070 61.038 -0.968 RESID 391 (V): CB 34.197 34.197 35.559 -1.362 RESID 391 (V): H 7.809 7.809 7.366 0.443 RESID 392 (A): N 126.730 126.730 128.567 -1.837 RESID 392 (A): HA 5.112 5.112 5.278 -0.166 RESID 392 (A): C 174.237 174.237 175.114 -0.877 RESID 392 (A): CA 49.720 49.720 49.506 0.214 RESID 392 (A): CB 25.613 25.613 22.463 3.150 RESID 392 (A): H 9.107 9.107 8.912 0.195 RESID 393 (V): N 117.635 117.635 119.672 -2.037 RESID 393 (V): HA 4.950 4.950 5.178 -0.228 RESID 393 (V): C 174.280 174.280 175.005 -0.725 RESID 393 (V): CA 60.457 60.457 60.943 -0.486 RESID 393 (V): CB 34.420 34.420 35.176 -0.756 RESID 393 (V): H 8.300 8.300 9.050 -0.750 RESID 394 (V): N 126.499 126.499 123.919 2.580 RESID 394 (V): HA 4.213 4.213 4.906 -0.693 RESID 394 (V): C 172.839 172.839 174.473 -1.634 RESID 394 (V): CA 60.812 60.812 60.439 0.373 RESID 394 (V): CB 34.885 34.885 36.200 -1.315 RESID 394 (V): H 8.745 8.745 9.178 -0.433 RESID 395 (E): N 127.182 127.182 121.625 5.557 RESID 395 (E): HA 4.341 4.341 4.995 -0.654 RESID 395 (E): C 175.731 175.731 174.543 1.188 RESID 395 (E): CA 53.829 53.829 54.346 -0.517 RESID 395 (E): CB 32.740 32.740 34.577 -1.837 RESID 395 (E): H 8.859 8.859 8.809 0.050 RESID 396 (Y): N 128.326 128.326 124.114 4.212 RESID 396 (Y): HA 4.678 4.678 4.988 -0.310 RESID 396 (Y): C 175.308 175.308 175.229 0.079 RESID 396 (Y): CA 59.814 59.814 57.651 2.163 RESID 396 (Y): CB 39.262 39.262 42.365 -3.103 RESID 396 (Y): H 8.447 8.447 8.182 0.265 RESID 397 (E): N 120.666 120.666 122.814 -2.148 RESID 397 (E): HA 4.092 4.092 4.119 -0.027 RESID 397 (E): C 175.741 175.741 176.261 -0.520 RESID 397 (E): CA 58.906 58.906 58.941 -0.035 RESID 397 (E): CB 30.293 30.293 30.561 -0.268 RESID 397 (E): H 7.903 7.903 8.681 -0.778 RESID 398 (N): N 115.019 115.019 115.882 -0.863 RESID 398 (N): HA 5.046 5.046 4.945 0.101 RESID 398 (N): C 175.515 175.515 175.136 0.379 RESID 398 (N): CA 51.740 51.740 52.186 -0.446 RESID 398 (N): CB 40.642 40.642 40.884 -0.242 RESID 398 (N): H 9.397 9.397 7.967 1.430 RESID 399 (L): N 128.010 128.010 123.787 4.223 RESID 399 (L): HA 4.044 4.044 4.291 -0.247 RESID 399 (L): C 177.676 177.676 178.291 -0.615 RESID 399 (L): CA 58.347 58.347 57.753 0.594 RESID 399 (L): CB 42.456 42.456 42.383 0.073 RESID 399 (L): H 8.654 8.654 8.973 -0.319 RESID 400 (V): N 110.788 110.788 115.382 -4.594 RESID 400 (V): HA 4.054 4.054 3.861 0.193 RESID 400 (V): C 177.821 177.821 177.158 0.663 RESID 400 (V): CA 64.440 64.440 65.449 -1.009 RESID 400 (V): CB 31.257 31.257 30.826 0.431 RESID 400 (V): H 7.925 7.925 7.911 0.014 RESID 401 (D): N 122.075 122.075 121.328 0.747 RESID 401 (D): HA 4.432 4.432 4.365 0.067 RESID 401 (D): C 176.801 176.801 177.670 -0.869 RESID 401 (D): CA 56.569 56.569 56.539 0.030 RESID 401 (D): CB 39.589 39.589 40.580 -0.991 RESID 401 (D): H 7.163 7.163 7.773 -0.610 RESID 402 (A): N 123.673 123.673 122.829 0.844 RESID 402 (A): HA 3.680 3.680 3.610 0.070 RESID 402 (A): C 179.290 179.290 178.887 0.403 RESID 402 (A): CA 55.829 55.829 55.080 0.749 RESID 402 (A): CB 18.024 18.024 18.516 -0.492 RESID 402 (A): H 7.040 7.040 7.819 -0.779 RESID 403 (D): N 115.375 115.375 119.018 -3.643 RESID 403 (D): HA 4.264 4.264 4.440 -0.176 RESID 403 (D): C 179.556 179.556 178.412 1.144 RESID 403 (D): CA 57.170 57.170 57.467 -0.297 RESID 403 (D): CB 40.371 40.371 41.024 -0.653 RESID 403 (D): H 8.143 8.143 8.073 0.070 RESID 404 (F): N 120.618 120.618 119.652 0.966 RESID 404 (F): HA 4.352 4.352 4.165 0.187 RESID 404 (F): C 176.521 176.521 177.666 -1.145 RESID 404 (F): CA 60.078 60.078 61.524 -1.446 RESID 404 (F): CB 38.732 38.732 38.878 -0.146 RESID 404 (F): H 7.969 7.969 7.914 0.055 RESID 405 (C): N 120.485 120.485 117.836 2.649 RESID 405 (C): HA 3.716 3.716 3.918 -0.202 RESID 405 (C): C 176.162 176.162 176.930 -0.768 RESID 405 (C): CA 63.307 63.307 64.030 -0.723 RESID 405 (C): CB 26.159 26.159 26.058 0.102 RESID 405 (C): H 8.469 8.469 7.854 0.615 RESID 406 (I): N 116.809 116.809 118.012 -1.203 RESID 406 (I): HA 3.320 3.320 3.798 -0.478 RESID 406 (I): C 178.177 178.177 177.584 0.593 RESID 406 (I): CA 65.410 65.410 64.201 1.209 RESID 406 (I): CB 38.091 38.091 37.273 0.818 RESID 406 (I): H 7.326 7.326 7.415 -0.089 RESID 407 (Q): N 116.691 116.691 117.964 -1.273 RESID 407 (Q): HA 3.932 3.932 4.093 -0.161 RESID 407 (Q): C 178.126 178.126 177.334 0.792 RESID 407 (Q): CA 58.698 58.698 57.936 0.762 RESID 407 (Q): CB 28.988 28.988 28.368 0.620 RESID 407 (Q): H 7.372 7.372 7.881 -0.509 RESID 408 (K): N 116.463 116.463 116.950 -0.487 RESID 408 (K): HA 4.103 4.103 4.198 -0.095 RESID 408 (K): C 178.435 178.435 177.792 0.643 RESID 408 (K): CA 57.639 57.639 57.967 -0.328 RESID 408 (K): CB 33.506 33.506 33.499 0.007 RESID 408 (K): H 8.554 8.554 7.917 0.637 RESID 409 (L): N 114.998 114.998 116.690 -1.692 RESID 409 (L): HA 4.525 4.525 4.226 0.299 RESID 409 (L): C 177.486 177.486 177.490 -0.004 RESID 409 (L): CA 54.712 54.712 55.142 -0.430 RESID 409 (L): CB 43.404 43.404 41.667 1.737 RESID 409 (L): H 8.490 8.490 8.155 0.335 RESID 410 (N): N 118.029 118.029 116.100 1.929 RESID 410 (N): HA 4.506 4.506 4.564 -0.058 RESID 410 (N): C 177.314 177.314 174.823 2.491 RESID 410 (N): CA 56.026 56.026 53.380 2.646 RESID 410 (N): CB 38.405 38.405 37.804 0.601 RESID 410 (N): H 7.682 7.682 8.716 -1.034 RESID 411 (N): N 122.018 122.018 114.043 7.975 RESID 411 (N): HA 4.445 4.445 4.688 -0.243 RESID 411 (N): C 175.464 175.464 174.107 1.357 RESID 411 (N): CA 55.517 55.517 52.890 2.627 RESID 411 (N): CB 37.801 37.801 38.836 -1.034 RESID 411 (N): H 9.100 9.100 7.904 1.196 RESID 412 (Y): N 122.658 122.658 123.434 -0.776 RESID 412 (Y): HA 4.299 4.299 4.496 -0.197 RESID 412 (Y): C 174.194 174.194 174.354 -0.160 RESID 412 (Y): CA 58.425 58.425 58.950 -0.525 RESID 412 (Y): CB 40.700 40.700 39.038 1.662 RESID 412 (Y): H 8.023 8.023 8.031 -0.008 RESID 413 (N): N 125.649 125.649 127.789 -2.140 RESID 413 (N): HA 4.768 4.768 5.084 -0.316 RESID 413 (N): C 172.571 172.571 173.703 -1.132 RESID 413 (N): CB 38.305 38.305 39.405 -1.100 RESID 413 (N): H 7.752 7.752 8.500 -0.748 RESID 414 (Y): N 129.272 129.272 126.048 3.224 RESID 414 (Y): HA 4.748 4.748 4.570 0.178 RESID 414 (Y): C 175.108 175.108 174.834 0.274 RESID 414 (Y): CB 40.837 40.837 40.907 -0.070 RESID 414 (Y): H 8.886 8.886 8.856 0.030 RESID 415 (G): N 115.011 115.011 115.764 -0.753 RESID 415 (G): C 175.043 175.043 175.433 -0.390 RESID 415 (G): CA 46.805 46.805 45.073 1.732 RESID 415 (G): H 8.537 8.537 8.395 0.142 RESID 416 (G): N 104.798 104.798 107.074 -2.276 RESID 416 (G): C 174.338 174.338 174.188 0.150 RESID 416 (G): CA 45.058 45.058 44.663 0.395 RESID 416 (G): H 7.790 7.790 8.132 -0.342 RESID 417 (C): N 120.490 120.490 120.418 0.072 RESID 417 (C): HA 4.484 4.484 4.675 -0.191 RESID 417 (C): C 173.147 173.147 173.976 -0.829 RESID 417 (C): CA 58.131 58.131 57.596 0.535 RESID 417 (C): CB 30.636 30.636 30.526 0.110 RESID 417 (C): H 7.554 7.554 7.668 -0.114 RESID 418 (S): N 117.407 117.407 118.164 -0.757 RESID 418 (S): HA 4.653 4.653 4.959 -0.306 RESID 418 (S): C 175.139 175.139 174.075 1.064 RESID 418 (S): CA 57.067 57.067 57.101 -0.034 RESID 418 (S): CB 62.571 62.571 63.607 -1.036 RESID 418 (S): H 8.395 8.395 8.479 -0.084 RESID 419 (L): N 129.091 129.091 129.015 0.076 RESID 419 (L): HA 4.341 4.341 4.554 -0.213 RESID 419 (L): C 177.225 177.225 176.562 0.663 RESID 419 (L): CA 56.258 56.258 54.898 1.360 RESID 419 (L): CB 42.033 42.033 42.465 -0.432 RESID 419 (L): H 9.033 9.033 8.843 0.190 RESID 420 (Q): N 120.940 120.940 121.157 -0.217 RESID 420 (Q): HA 5.014 5.014 4.959 0.055 RESID 420 (Q): C 175.116 175.116 175.224 -0.108 RESID 420 (Q): CA 54.237 54.237 53.915 0.322 RESID 420 (Q): CB 29.100 29.100 30.373 -1.273 RESID 420 (Q): H 8.241 8.241 8.625 -0.384 RESID 421 (I): N 126.540 126.540 123.090 3.450 RESID 421 (I): HA 5.344 5.344 5.285 0.059 RESID 421 (I): C 173.854 173.854 175.387 -1.533 RESID 421 (I): CA 59.574 59.574 59.583 -0.009 RESID 421 (I): CB 40.541 40.541 41.238 -0.697 RESID 421 (I): H 8.741 8.741 9.155 -0.414 RESID 422 (S): N 119.871 119.871 119.679 0.192 RESID 422 (S): HA 4.529 4.529 4.849 -0.320 RESID 422 (S): C 173.629 173.629 172.619 1.010 RESID 422 (S): CA 56.844 56.844 56.939 -0.095 RESID 422 (S): CB 66.225 66.225 65.981 0.243 RESID 422 (S): H 9.059 9.059 9.047 0.012 RESID 423 (Y): N 118.624 118.624 122.255 -3.631 RESID 423 (Y): HA 4.907 4.907 4.947 -0.040 RESID 423 (Y): C 176.598 176.598 176.373 0.225 RESID 423 (Y): CA 59.203 59.203 59.578 -0.375 RESID 423 (Y): CB 38.303 38.303 39.044 -0.740 RESID 423 (Y): H 8.199 8.199 8.819 -0.621 RESID 424 (A): N 124.195 124.195 129.868 -5.673 RESID 424 (A): HA 4.544 4.544 4.828 -0.284 RESID 424 (A): C 177.120 177.120 177.372 -0.252 RESID 424 (A): CA 51.836 51.836 51.818 0.018 RESID 424 (A): CB 20.106 20.106 19.200 0.906 RESID 424 (A): H 9.262 9.262 8.622 0.640 RESID 425 (R): N 122.152 122.152 126.249 -4.097 RESID 425 (R): HA 4.502 4.502 4.171 0.331 RESID 425 (R): C 174.676 174.676 175.979 -1.303 RESID 425 (R): CA 54.885 54.885 58.413 -3.528 RESID 425 (R): CB 32.669 32.669 30.836 1.833 RESID 425 (R): H 9.267 9.267 8.611 0.656 RESID 426 (R): N 126.084 126.084 119.253 6.831 RESID 426 (R): HA 4.658 4.658 4.461 0.197 RESID 426 (R): C 174.748 174.748 174.481 0.267 RESID 426 (R): CA 55.370 55.370 54.603 0.767 RESID 426 (R): CB 31.433 31.433 29.158 2.275 RESID 426 (R): H 8.598 8.598 7.957 0.640 N HA C CA CB H RESID 329 (H): ----- -0.271 0.506 0.356 -0.592 ----- RESID 330 (I): 1.547 0.231 1.263 -0.534 -0.328 -0.028 RESID 331 (D): 6.630 -0.091 -0.152 0.107 0.479 0.252 RESID 332 (E): 3.252 -0.045 -0.475 -0.797 0.490 -0.107 RESID 333 (T): 0.659 -0.022 0.760 -0.625 0.634 0.329 RESID 334 (A): 2.531 -0.278 1.599 1.024 0.586 0.412 RESID 335 (A): 0.262 -0.244 -0.352 0.227 -0.394 0.776 RESID 336 (K): -2.105 0.085 0.323 -0.391 0.068 0.418 RESID 337 (F): 2.342 0.061 -0.095 0.771 1.166 -0.220 RESID 338 (T): -6.789 -0.329 0.110 -0.612 -0.408 -0.226 RESID 339 (E): 2.328 -0.064 0.243 0.820 -0.531 -0.812 RESID 340 (G): 1.319 ----- -0.991 0.910 ----- 0.278 RESID 341 (V): -4.282 0.339 0.022 0.591 -0.929 -0.017 RESID 342 (N): 6.031 0.103 ----- ----- 2.147 0.694 RESID 343 (P): ----- 0.093 -0.242 -1.092 0.023 ----- RESID 344 (G): -1.771 ----- 1.943 2.828 ----- -0.258 RESID 345 (G): -0.615 ----- 0.648 0.264 ----- 0.927 RESID 346 (D): -1.133 0.059 -0.673 -0.260 0.309 -0.108 RESID 347 (R): -0.336 -1.641 0.582 1.059 2.967 0.065 RESID 348 (N): 6.902 0.156 -5.233 -2.026 0.286 -0.526 RESID 349 (C): 2.581 -0.316 0.002 3.812 0.563 0.140 RESID 350 (F): -3.644 0.038 -1.106 -0.750 -0.404 0.270 RESID 351 (I): 0.280 0.167 -1.098 -1.551 1.997 0.371 RESID 352 (Y): -1.935 -0.234 -0.749 ----- 0.538 0.127 RESID 353 (C): 1.136 0.057 -0.526 -0.594 -0.637 0.100 RESID 354 (S): -0.121 0.390 -0.170 0.592 1.921 0.364 RESID 355 (N): -5.109 0.037 0.661 -0.397 0.654 0.035 RESID 356 (L): -4.071 -0.162 ----- 0.059 -0.778 0.947 RESID 357 (P): ----- 0.335 ----- 0.548 -0.851 ----- RESID 358 (F): ----- -0.047 ----- -0.134 -1.234 0.889 RESID 359 (S): -2.489 -0.225 -0.333 -0.452 0.294 -0.177 RESID 360 (T): 1.537 -0.408 -0.751 1.746 -0.526 0.099 RESID 361 (A): 4.578 0.091 0.494 ----- 0.249 1.566 RESID 362 (R): 2.992 -0.208 1.136 1.377 -0.926 0.300 RESID 363 (S): -3.045 -0.152 1.627 0.678 -0.726 0.238 RESID 364 (D): -0.492 -0.082 1.026 1.085 0.034 -0.486 RESID 365 (L): -3.045 0.046 1.203 -0.739 -0.445 0.323 RESID 366 (F): 3.431 -0.411 1.515 1.903 0.531 -0.837 RESID 367 (D): 0.376 -0.045 -1.093 -0.510 -0.601 -0.118 RESID 368 (L): 4.382 -0.279 -1.807 0.634 1.194 0.242 RESID 369 (F): -5.902 -0.332 0.612 -0.264 -1.424 -0.039 RESID 370 (G): 4.844 ----- ----- 0.311 ----- -0.204 RESID 371 (P): ----- -0.282 0.349 1.329 0.394 ----- RESID 372 (I): -3.254 -0.365 -1.242 -0.355 -0.876 -1.075 RESID 373 (G): -1.788 ----- -1.428 -0.096 ----- -0.161 RESID 374 (K): -5.225 -0.341 1.261 2.495 -0.096 -0.297 RESID 375 (I): 0.035 0.624 -0.483 -0.934 3.238 0.057 RESID 376 (N): -2.656 0.123 0.302 -1.054 0.129 0.124 RESID 377 (N): 0.765 -0.204 -0.680 0.057 3.440 -0.306 RESID 378 (A): 2.455 0.161 -0.564 0.640 -0.159 0.461 RESID 379 (E): -2.827 0.002 0.924 -1.252 0.075 -0.488 RESID 380 (L): -0.073 -0.019 0.622 0.373 -1.216 0.687 RESID 381 (K): 0.879 0.214 ----- -0.848 1.127 0.260 RESID 382 (P): ----- 0.453 -0.325 -0.547 0.351 ----- RESID 383 (Q): -1.784 0.149 ----- 0.003 0.562 0.447 RESID 384 (E): -2.310 -0.077 ----- 0.679 0.550 -0.182 RESID 385 (N): 0.766 -0.143 1.716 0.314 -0.887 0.402 RESID 386 (G): -2.295 ----- 0.352 0.622 ----- 0.529 RESID 387 (Q): -1.085 0.074 ----- -0.168 -1.362 -0.120 RESID 388 (P): ----- -0.037 -0.100 0.002 -0.268 ----- RESID 389 (T): -6.520 -0.058 1.290 0.011 1.768 -0.004 RESID 390 (G): 3.817 ----- -1.368 1.465 ----- 0.316 RESID 391 (V): -0.871 0.347 0.631 -0.968 -1.362 0.443 RESID 392 (A): -1.837 -0.166 -0.877 0.214 3.150 0.195 RESID 393 (V): -2.037 -0.228 -0.725 -0.486 -0.756 -0.750 RESID 394 (V): 2.580 -0.693 -1.634 0.373 -1.315 -0.433 RESID 395 (E): 5.557 -0.654 1.188 -0.517 -1.837 0.050 RESID 396 (Y): 4.212 -0.310 0.079 2.163 -3.103 0.265 RESID 397 (E): -2.148 -0.027 -0.520 -0.035 -0.268 -0.778 RESID 398 (N): -0.863 0.101 0.379 -0.446 -0.242 1.430 RESID 399 (L): 4.223 -0.247 -0.615 0.594 0.073 -0.319 RESID 400 (V): -4.594 0.193 0.663 -1.009 0.431 0.014 RESID 401 (D): 0.747 0.067 -0.869 0.030 -0.991 -0.610 RESID 402 (A): 0.844 0.070 0.403 0.749 -0.492 -0.779 RESID 403 (D): -3.643 -0.176 1.144 -0.297 -0.653 0.070 RESID 404 (F): 0.966 0.187 -1.145 -1.446 -0.146 0.055 RESID 405 (C): 2.649 -0.202 -0.768 -0.723 0.102 0.615 RESID 406 (I): -1.203 -0.478 0.593 1.209 0.818 -0.089 RESID 407 (Q): -1.273 -0.161 0.792 0.762 0.620 -0.509 RESID 408 (K): -0.487 -0.095 0.643 -0.328 0.007 0.637 RESID 409 (L): -1.692 0.299 -0.004 -0.430 1.737 0.335 RESID 410 (N): 1.929 -0.058 2.491 2.646 0.601 -1.034 RESID 411 (N): 7.975 -0.243 1.357 2.627 -1.034 1.196 RESID 412 (Y): -0.776 -0.197 -0.160 -0.525 1.662 -0.008 RESID 413 (N): -2.140 -0.316 -1.132 ----- -1.100 -0.748 RESID 414 (Y): 3.224 0.178 0.274 ----- -0.070 0.030 RESID 415 (G): -0.753 ----- -0.390 1.732 ----- 0.142 RESID 416 (G): -2.276 ----- 0.150 0.395 ----- -0.342 RESID 417 (C): 0.072 -0.191 -0.829 0.535 0.110 -0.114 RESID 418 (S): -0.757 -0.306 1.064 -0.034 -1.036 -0.084 RESID 419 (L): 0.076 -0.213 0.663 1.360 -0.432 0.190 RESID 420 (Q): -0.217 0.055 -0.108 0.322 -1.273 -0.384 RESID 421 (I): 3.450 0.059 -1.533 -0.009 -0.697 -0.414 RESID 422 (S): 0.192 -0.320 1.010 -0.095 0.243 0.012 RESID 423 (Y): -3.631 -0.040 0.225 -0.375 -0.740 -0.621 RESID 424 (A): -5.673 -0.284 -0.252 0.018 0.906 0.640 RESID 425 (R): -4.097 0.331 -1.303 -3.528 1.833 0.656 RESID 426 (R): 6.831 0.197 0.267 0.767 2.275 0.640 DATA CS_STAT_INFO N RMS: 3.199 ppm Count: 91 Average Difference: 0.038 +/- 3.217 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 108 Average Difference: 0.031 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 89 Average Difference: -0.025 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 94 Average Difference: -0.190 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 90 Average Difference: -0.092 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 92 Average Difference: -0.068 +/- 0.508 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 5.140 -0.611 RESID 328 (S): CA 58.118 58.118 57.631 0.487 RESID 328 (S): CB 64.117 64.117 64.751 -0.634 RESID 329 (H): HA 4.654 4.654 5.043 -0.389 RESID 329 (H): C 173.744 173.744 173.327 0.417 RESID 329 (H): CA 56.885 56.885 55.779 1.106 RESID 329 (H): CB 30.774 30.774 31.451 -0.677 RESID 330 (I): N 122.460 122.460 124.255 -1.795 RESID 330 (I): HA 4.082 4.082 3.815 0.267 RESID 330 (I): C 175.646 175.646 175.857 -0.211 RESID 330 (I): CA 61.398 61.398 61.686 -0.288 RESID 330 (I): CB 38.970 38.970 38.752 0.218 RESID 330 (I): H 8.061 8.061 7.956 0.105 RESID 331 (D): N 124.249 124.249 122.281 1.968 RESID 331 (D): HA 4.660 4.660 4.384 0.276 RESID 331 (D): C 176.442 176.442 177.396 -0.954 RESID 331 (D): CA 54.302 54.302 56.887 -2.585 RESID 331 (D): CB 41.269 41.269 40.589 0.680 RESID 331 (D): H 8.410 8.410 8.497 -0.087 RESID 332 (E): N 123.804 123.804 119.847 3.957 RESID 332 (E): HA 4.228 4.228 4.215 0.013 RESID 332 (E): C 177.825 177.825 178.559 -0.734 RESID 332 (E): CA 58.320 58.320 58.447 -0.127 RESID 332 (E): CB 30.092 30.092 29.449 0.643 RESID 332 (E): H 8.545 8.545 8.695 -0.150 RESID 333 (T): N 116.117 116.117 117.173 -1.056 RESID 333 (T): HA 4.011 4.011 4.226 -0.215 RESID 333 (T): C 176.332 176.332 175.329 1.003 RESID 333 (T): CA 65.479 65.479 65.524 -0.045 RESID 333 (T): CB 68.808 68.808 68.711 0.097 RESID 333 (T): H 8.226 8.226 7.524 0.702 RESID 334 (A): N 125.189 125.189 122.808 2.381 RESID 334 (A): HA 3.999 3.999 4.125 -0.126 RESID 334 (A): C 180.271 180.271 178.476 1.795 RESID 334 (A): CA 55.469 55.469 54.553 0.916 RESID 334 (A): CB 18.601 18.601 18.217 0.384 RESID 334 (A): H 8.273 8.273 7.847 0.426 RESID 335 (A): N 121.487 121.487 121.292 0.195 RESID 335 (A): HA 3.902 3.902 4.219 -0.317 RESID 335 (A): C 179.157 179.157 179.250 -0.093 RESID 335 (A): CA 55.039 55.039 54.663 0.376 RESID 335 (A): CB 18.180 18.180 18.688 -0.508 RESID 335 (A): H 8.369 8.369 7.787 0.582 RESID 336 (K): N 116.913 116.913 119.740 -2.827 RESID 336 (K): HA 4.131 4.131 4.084 0.047 RESID 336 (K): C 178.777 178.777 178.298 0.479 RESID 336 (K): CA 58.398 58.398 58.270 0.128 RESID 336 (K): CB 32.169 32.169 31.998 0.171 RESID 336 (K): H 8.035 8.035 7.626 0.409 RESID 337 (F): N 118.691 118.691 115.893 2.798 RESID 337 (F): HA 4.337 4.337 4.349 -0.012 RESID 337 (F): C 175.524 175.524 175.847 -0.323 RESID 337 (F): CA 60.902 60.902 60.091 0.811 RESID 337 (F): CB 40.583 40.583 39.438 1.145 RESID 337 (F): H 8.163 8.163 8.303 -0.140 RESID 338 (T): N 100.949 100.949 107.840 -6.891 RESID 338 (T): HA 4.053 4.053 4.328 -0.275 RESID 338 (T): C 174.723 174.723 174.671 0.052 RESID 338 (T): CA 61.710 61.710 62.368 -0.658 RESID 338 (T): CB 70.426 70.426 70.616 -0.190 RESID 338 (T): H 7.441 7.441 7.736 -0.295 RESID 339 (E): N 125.851 125.851 123.392 2.459 RESID 339 (E): HA 4.125 4.125 4.194 -0.069 RESID 339 (E): C 177.485 177.485 177.376 0.109 RESID 339 (E): CA 58.023 58.023 57.191 0.833 RESID 339 (E): CB 29.486 29.486 29.902 -0.416 RESID 339 (E): H 7.454 7.454 8.144 -0.690 RESID 340 (G): N 114.957 114.957 113.866 1.091 RESID 340 (G): C 173.236 173.236 174.134 -0.898 RESID 340 (G): CA 46.021 46.021 45.103 0.918 RESID 340 (G): H 9.007 9.007 8.669 0.338 RESID 341 (V): N 117.477 117.477 121.286 -3.809 RESID 341 (V): HA 4.436 4.436 4.039 0.397 RESID 341 (V): C 174.547 174.547 174.813 -0.266 RESID 341 (V): CA 62.563 62.563 62.850 -0.287 RESID 341 (V): CB 31.667 31.667 32.586 -0.919 RESID 341 (V): H 7.237 7.237 7.277 -0.040 RESID 342 (N): N 127.142 127.142 121.455 5.687 RESID 342 (N): HA 4.854 4.854 4.873 -0.019 RESID 342 (N): CB 42.265 42.265 39.983 2.283 RESID 342 (N): H 8.774 8.774 7.965 0.809 RESID 343 (P): HA 3.986 3.986 3.792 0.194 RESID 343 (P): C 177.433 177.433 177.579 -0.146 RESID 343 (P): CA 61.945 61.945 63.007 -1.062 RESID 343 (P): CB 31.810 31.810 31.651 0.159 RESID 344 (G): N 104.635 104.635 106.879 -2.244 RESID 344 (G): C 176.810 176.810 174.778 2.032 RESID 344 (G): CA 47.617 47.617 44.745 2.872 RESID 344 (G): H 8.084 8.084 8.234 -0.150 RESID 345 (G): N 108.317 108.317 108.884 -0.567 RESID 345 (G): C 173.452 173.452 172.740 0.712 RESID 345 (G): CA 44.413 44.413 44.110 0.303 RESID 345 (G): H 8.933 8.933 8.044 0.889 RESID 346 (D): N 118.647 118.647 119.709 -1.062 RESID 346 (D): HA 4.635 4.635 4.570 0.065 RESID 346 (D): C 174.546 174.546 175.161 -0.615 RESID 346 (D): CA 53.301 53.301 53.607 -0.306 RESID 346 (D): CB 42.015 42.015 41.699 0.316 RESID 346 (D): H 8.233 8.233 8.216 0.017 RESID 347 (R): N 120.155 120.155 121.221 -1.066 RESID 347 (R): HA 1.291 1.291 3.000 -1.709 RESID 347 (R): C 175.352 175.352 174.762 0.590 RESID 347 (R): CA 57.308 57.308 56.324 0.984 RESID 347 (R): CB 30.369 30.369 27.341 3.028 RESID 347 (R): H 7.957 7.957 7.835 0.122 RESID 348 (N): N 122.972 122.972 115.800 7.172 RESID 348 (N): HA 4.597 4.597 4.552 0.045 RESID 348 (N): C 170.699 170.699 175.788 -5.089 RESID 348 (N): CA 53.554 53.554 55.206 -1.652 RESID 348 (N): CB 38.940 38.940 39.340 -0.400 RESID 348 (N): H 7.257 7.257 7.817 -0.560 RESID 349 (C): N 113.504 113.504 111.262 2.242 RESID 349 (C): HA 4.193 4.193 4.548 -0.355 RESID 349 (C): C 173.282 173.282 173.189 0.093 RESID 349 (C): CA 63.320 63.320 59.321 3.999 RESID 349 (C): CB 28.119 28.119 27.404 0.716 RESID 349 (C): H 8.547 8.547 8.577 -0.030 RESID 350 (F): N 117.559 117.559 121.567 -4.008 RESID 350 (F): HA 5.248 5.248 5.253 -0.005 RESID 350 (F): C 174.684 174.684 175.814 -1.130 RESID 350 (F): CA 57.124 57.124 57.234 -0.111 RESID 350 (F): CB 40.153 40.153 40.413 -0.260 RESID 350 (F): H 8.412 8.412 8.233 0.179 RESID 351 (I): N 121.862 121.862 121.760 0.102 RESID 351 (I): HA 4.877 4.877 4.664 0.213 RESID 351 (I): C 173.775 173.775 174.875 -1.100 RESID 351 (I): CA 56.862 56.862 58.402 -1.540 RESID 351 (I): CB 40.043 40.043 38.048 1.995 RESID 351 (I): H 9.703 9.703 9.297 0.406 RESID 352 (Y): N 127.422 127.422 129.056 -1.634 RESID 352 (Y): HA 4.729 4.729 5.005 -0.276 RESID 352 (Y): C 173.208 173.208 173.961 -0.753 RESID 352 (Y): CB 41.940 41.940 41.543 0.397 RESID 352 (Y): H 9.395 9.395 9.265 0.130 RESID 353 (C): N 128.796 128.796 127.848 0.948 RESID 353 (C): HA 5.634 5.634 5.583 0.051 RESID 353 (C): C 172.038 172.038 172.573 -0.535 RESID 353 (C): CA 55.862 55.862 56.011 -0.149 RESID 353 (C): CB 29.687 29.687 30.175 -0.488 RESID 353 (C): H 8.709 8.709 8.441 0.268 RESID 354 (S): N 122.219 122.219 123.088 -0.869 RESID 354 (S): HA 5.574 5.574 5.335 0.239 RESID 354 (S): C 173.380 173.380 174.094 -0.714 RESID 354 (S): CA 56.788 56.788 56.462 0.326 RESID 354 (S): CB 67.119 67.119 66.311 0.808 RESID 354 (S): H 9.462 9.462 9.243 0.219 RESID 355 (N): N 114.875 114.875 117.973 -3.098 RESID 355 (N): HA 4.376 4.376 4.348 0.028 RESID 355 (N): C 174.593 174.593 174.168 0.425 RESID 355 (N): CA 53.733 53.733 54.097 -0.364 RESID 355 (N): CB 38.325 38.325 37.698 0.627 RESID 355 (N): H 8.566 8.566 8.538 0.028 RESID 356 (L): N 115.330 115.330 119.461 -4.131 RESID 356 (L): HA 4.252 4.252 4.425 -0.173 RESID 356 (L): CA 54.227 54.227 54.181 0.046 RESID 356 (L): CB 40.986 40.986 41.738 -0.752 RESID 356 (L): H 8.783 8.783 7.848 0.935 RESID 357 (P): HA 4.462 4.462 4.127 0.335 RESID 357 (P): CA 62.861 62.861 62.329 0.532 RESID 357 (P): CB 31.705 31.705 32.537 -0.832 RESID 358 (F): HA 4.477 4.477 4.443 0.034 RESID 358 (F): CA 58.773 58.773 58.926 -0.153 RESID 358 (F): CB 37.249 37.249 38.180 -0.931 RESID 358 (F): H 9.179 9.179 8.336 0.843 RESID 359 (S): N 112.113 112.113 114.051 -1.938 RESID 359 (S): HA 4.322 4.322 4.527 -0.205 RESID 359 (S): C 174.469 174.469 174.754 -0.285 RESID 359 (S): CA 58.445 58.445 58.905 -0.460 RESID 359 (S): CB 63.157 63.157 63.125 0.032 RESID 359 (S): H 7.886 7.886 8.095 -0.209 RESID 360 (T): N 120.161 120.161 118.184 1.977 RESID 360 (T): HA 3.985 3.985 4.396 -0.411 RESID 360 (T): C 172.629 172.629 173.525 -0.896 RESID 360 (T): CA 65.828 65.828 64.181 1.647 RESID 360 (T): CB 69.263 69.263 69.703 -0.440 RESID 360 (T): H 7.578 7.578 7.435 0.143 RESID 361 (A): N 131.908 131.908 128.106 3.802 RESID 361 (A): HA 4.858 4.858 4.788 0.070 RESID 361 (A): C 178.432 178.432 178.030 0.402 RESID 361 (A): CB 21.595 21.595 21.358 0.237 RESID 361 (A): H 9.728 9.728 8.223 1.505 RESID 362 (R): N 123.089 123.089 120.198 2.891 RESID 362 (R): HA 3.742 3.742 4.081 -0.339 RESID 362 (R): C 178.911 178.911 178.263 0.648 RESID 362 (R): CA 61.052 61.052 59.170 1.882 RESID 362 (R): CB 29.222 29.222 30.112 -0.890 RESID 362 (R): H 9.146 9.146 8.957 0.189 RESID 363 (S): N 110.693 110.693 113.846 -3.153 RESID 363 (S): HA 4.245 4.245 4.406 -0.161 RESID 363 (S): C 177.428 177.428 175.482 1.946 RESID 363 (S): CA 61.746 61.746 60.384 1.362 RESID 363 (S): CB 61.841 61.841 62.678 -0.837 RESID 363 (S): H 8.542 8.542 8.268 0.274 RESID 364 (D): N 120.802 120.802 121.412 -0.610 RESID 364 (D): HA 4.506 4.506 4.563 -0.057 RESID 364 (D): C 178.851 178.851 177.653 1.198 RESID 364 (D): CA 57.314 57.314 56.245 1.069 RESID 364 (D): CB 41.201 41.201 41.175 0.026 RESID 364 (D): H 7.324 7.324 7.853 -0.529 RESID 365 (L): N 116.278 116.278 119.165 -2.887 RESID 365 (L): HA 3.986 3.986 3.937 0.049 RESID 365 (L): C 179.427 179.427 178.183 1.244 RESID 365 (L): CA 57.272 57.272 57.932 -0.660 RESID 365 (L): CB 41.145 41.145 41.579 -0.434 RESID 365 (L): H 7.860 7.860 7.462 0.398 RESID 366 (F): N 117.171 117.171 113.638 3.533 RESID 366 (F): HA 3.865 3.865 4.299 -0.434 RESID 366 (F): C 178.806 178.806 177.215 1.591 RESID 366 (F): CA 62.476 62.476 60.305 2.171 RESID 366 (F): CB 38.288 38.288 37.752 0.536 RESID 366 (F): H 7.327 7.327 8.141 -0.814 RESID 367 (D): N 120.564 120.564 120.759 -0.195 RESID 367 (D): HA 4.480 4.480 4.514 -0.034 RESID 367 (D): C 176.534 176.534 177.710 -1.176 RESID 367 (D): CA 57.056 57.056 57.502 -0.446 RESID 367 (D): CB 40.638 40.638 41.316 -0.678 RESID 367 (D): H 7.445 7.445 7.514 -0.069 RESID 368 (L): N 119.432 119.432 115.144 4.288 RESID 368 (L): HA 4.025 4.025 4.300 -0.275 RESID 368 (L): C 176.145 176.145 178.166 -2.021 RESID 368 (L): CA 56.873 56.873 56.503 0.370 RESID 368 (L): CB 43.319 43.319 42.062 1.257 RESID 368 (L): H 7.606 7.606 7.290 0.316 RESID 369 (F): N 112.071 112.071 117.600 -5.529 RESID 369 (F): HA 4.232 4.232 4.604 -0.372 RESID 369 (F): C 178.931 178.931 178.353 0.578 RESID 369 (F): CA 59.997 59.997 60.563 -0.566 RESID 369 (F): CB 38.252 38.252 39.865 -1.613 RESID 369 (F): H 8.345 8.345 8.288 0.057 RESID 370 (G): N 112.888 112.888 108.383 4.505 RESID 370 (G): CA 47.798 47.798 47.469 0.329 RESID 370 (G): H 7.930 7.930 8.551 -0.621 RESID 371 (P): HA 4.303 4.303 4.575 -0.272 RESID 371 (P): C 177.165 177.165 176.767 0.398 RESID 371 (P): CA 64.983 64.983 63.505 1.478 RESID 371 (P): CB 31.938 31.938 31.615 0.323 RESID 372 (I): N 114.504 114.504 117.768 -3.264 RESID 372 (I): HA 3.768 3.768 4.134 -0.366 RESID 372 (I): C 175.350 175.350 176.956 -1.606 RESID 372 (I): CA 61.367 61.367 61.800 -0.432 RESID 372 (I): CB 37.369 37.369 38.383 -1.014 RESID 372 (I): H 6.958 6.958 8.110 -1.152 RESID 373 (G): N 104.318 104.318 106.108 -1.790 RESID 373 (G): C 170.883 170.883 172.193 -1.310 RESID 373 (G): CA 44.944 44.944 44.961 -0.016 RESID 373 (G): H 7.378 7.378 7.510 -0.132 RESID 374 (K): N 117.509 117.509 122.347 -4.838 RESID 374 (K): HA 4.189 4.189 4.502 -0.313 RESID 374 (K): C 176.856 176.856 175.693 1.163 RESID 374 (K): CA 58.072 58.072 55.673 2.399 RESID 374 (K): CB 32.810 32.810 32.763 0.047 RESID 374 (K): H 8.142 8.142 8.551 -0.409 RESID 375 (I): N 128.142 128.142 127.929 0.213 RESID 375 (I): HA 4.034 4.034 3.394 0.640 RESID 375 (I): C 176.114 176.114 176.600 -0.486 RESID 375 (I): CA 60.410 60.410 61.323 -0.913 RESID 375 (I): CB 40.568 40.568 37.438 3.130 RESID 375 (I): H 8.618 8.618 8.537 0.080 RESID 376 (N): N 125.368 125.368 125.930 -0.562 RESID 376 (N): HA 4.741 4.741 4.563 0.178 RESID 376 (N): C 175.240 175.240 175.468 -0.228 RESID 376 (N): CA 53.588 53.588 54.930 -1.342 RESID 376 (N): CB 39.260 39.260 39.254 0.006 RESID 376 (N): H 8.887 8.887 8.731 0.156 RESID 377 (N): N 115.475 115.475 115.568 -0.093 RESID 377 (N): HA 4.583 4.583 4.766 -0.183 RESID 377 (N): C 171.812 171.812 172.580 -0.768 RESID 377 (N): CA 52.860 52.860 52.951 -0.091 RESID 377 (N): CB 45.153 45.153 41.464 3.689 RESID 377 (N): H 7.318 7.318 7.641 -0.323 RESID 378 (A): N 123.304 123.304 120.755 2.549 RESID 378 (A): HA 4.936 4.936 4.741 0.195 RESID 378 (A): C 174.171 174.171 174.514 -0.343 RESID 378 (A): CA 52.279 52.279 51.627 0.652 RESID 378 (A): CB 21.364 21.364 21.477 -0.113 RESID 378 (A): H 8.599 8.599 8.111 0.488 RESID 379 (E): N 115.865 115.865 118.540 -2.675 RESID 379 (E): HA 4.703 4.703 4.650 0.053 RESID 379 (E): C 175.279 175.279 174.476 0.803 RESID 379 (E): CA 53.706 53.706 54.897 -1.191 RESID 379 (E): CB 34.662 34.662 34.476 0.186 RESID 379 (E): H 8.281 8.281 8.764 -0.483 RESID 380 (L): N 121.221 121.221 121.711 -0.490 RESID 380 (L): HA 4.740 4.740 4.642 0.098 RESID 380 (L): C 177.196 177.196 176.618 0.578 RESID 380 (L): CA 53.694 53.694 53.742 -0.048 RESID 380 (L): CB 42.181 42.181 43.157 -0.976 RESID 380 (L): H 9.226 9.226 8.507 0.719 RESID 381 (K): N 125.411 125.411 124.660 0.751 RESID 381 (K): HA 4.661 4.661 4.526 0.135 RESID 381 (K): CA 53.835 53.835 53.489 0.346 RESID 381 (K): CB 34.425 34.425 33.082 1.343 RESID 381 (K): H 8.666 8.666 8.436 0.230 RESID 382 (P): HA 4.892 4.892 4.483 0.409 RESID 382 (P): C 175.862 175.862 176.064 -0.202 RESID 382 (P): CA 62.380 62.380 62.635 -0.254 RESID 382 (P): CB 33.002 33.002 32.640 0.362 RESID 383 (Q): N 116.126 116.126 118.513 -2.387 RESID 383 (Q): HA 4.674 4.674 4.538 0.136 RESID 383 (Q): CA 55.004 55.004 54.623 0.381 RESID 383 (Q): CB 31.028 31.028 31.560 -0.532 RESID 383 (Q): H 8.730 8.730 8.390 0.340 RESID 384 (E): N 122.808 122.808 124.213 -1.405 RESID 384 (E): HA 4.094 4.094 4.092 0.002 RESID 384 (E): CA 59.023 59.023 58.557 0.466 RESID 384 (E): CB 30.110 30.110 29.619 0.491 RESID 384 (E): H 8.775 8.775 8.952 -0.177 RESID 385 (N): N 116.384 116.384 115.821 0.563 RESID 385 (N): HA 4.521 4.521 4.669 -0.148 RESID 385 (N): C 176.919 176.919 176.093 0.826 RESID 385 (N): CA 53.173 53.173 53.260 -0.087 RESID 385 (N): CB 37.502 37.502 38.437 -0.935 RESID 385 (N): H 8.669 8.669 8.220 0.449 RESID 386 (G): N 106.569 106.569 108.104 -1.535 RESID 386 (G): C 174.412 174.412 174.171 0.241 RESID 386 (G): CA 45.845 45.845 45.370 0.475 RESID 386 (G): H 8.202 8.202 7.625 0.577 RESID 387 (Q): N 120.270 120.270 120.933 -0.663 RESID 387 (Q): HA 4.590 4.590 4.372 0.218 RESID 387 (Q): CA 53.497 53.497 53.613 -0.116 RESID 387 (Q): CB 27.754 27.754 28.817 -1.063 RESID 387 (Q): H 7.998 7.998 8.065 -0.067 RESID 388 (P): HA 4.526 4.526 4.478 0.048 RESID 388 (P): C 176.554 176.554 177.305 -0.751 RESID 388 (P): CA 63.055 63.055 63.062 -0.007 RESID 388 (P): CB 32.368 32.368 32.661 -0.293 RESID 389 (T): N 108.985 108.985 117.045 -8.060 RESID 389 (T): HA 4.292 4.292 4.298 -0.006 RESID 389 (T): C 177.599 177.599 176.173 1.426 RESID 389 (T): CA 61.723 61.723 62.119 -0.396 RESID 389 (T): CB 71.140 71.140 69.091 2.049 RESID 389 (T): H 8.449 8.449 8.838 -0.389 RESID 390 (G): N 113.310 113.310 109.579 3.731 RESID 390 (G): C 172.086 172.086 173.395 -1.309 RESID 390 (G): CA 46.834 46.834 45.335 1.499 RESID 390 (G): H 9.049 9.049 8.722 0.327 RESID 391 (V): N 119.036 119.036 119.831 -0.795 RESID 391 (V): HA 5.171 5.171 4.891 0.280 RESID 391 (V): C 174.787 174.787 174.212 0.575 RESID 391 (V): CA 60.070 60.070 60.956 -0.886 RESID 391 (V): CB 34.197 34.197 35.528 -1.331 RESID 391 (V): H 7.809 7.809 7.472 0.337 RESID 392 (A): N 126.730 126.730 128.430 -1.700 RESID 392 (A): HA 5.112 5.112 5.215 -0.103 RESID 392 (A): C 174.237 174.237 175.091 -0.854 RESID 392 (A): CA 49.720 49.720 49.509 0.211 RESID 392 (A): CB 25.613 25.613 22.378 3.235 RESID 392 (A): H 9.107 9.107 8.907 0.200 RESID 393 (V): N 117.635 117.635 119.825 -2.190 RESID 393 (V): HA 4.950 4.950 5.116 -0.166 RESID 393 (V): C 174.280 174.280 175.046 -0.766 RESID 393 (V): CA 60.457 60.457 61.050 -0.593 RESID 393 (V): CB 34.420 34.420 34.719 -0.299 RESID 393 (V): H 8.300 8.300 8.991 -0.691 RESID 394 (V): N 126.499 126.499 124.307 2.192 RESID 394 (V): HA 4.213 4.213 4.834 -0.621 RESID 394 (V): C 172.839 172.839 174.532 -1.693 RESID 394 (V): CA 60.812 60.812 60.357 0.455 RESID 394 (V): CB 34.885 34.885 36.055 -1.170 RESID 394 (V): H 8.745 8.745 9.152 -0.407 RESID 395 (E): N 127.182 127.182 121.598 5.584 RESID 395 (E): HA 4.341 4.341 5.030 -0.689 RESID 395 (E): C 175.731 175.731 174.518 1.213 RESID 395 (E): CA 53.829 53.829 54.612 -0.783 RESID 395 (E): CB 32.740 32.740 34.528 -1.788 RESID 395 (E): H 8.859 8.859 8.724 0.135 RESID 396 (Y): N 128.326 128.326 124.287 4.039 RESID 396 (Y): HA 4.678 4.678 4.927 -0.249 RESID 396 (Y): C 175.308 175.308 175.090 0.218 RESID 396 (Y): CA 59.814 59.814 57.700 2.114 RESID 396 (Y): CB 39.262 39.262 42.236 -2.974 RESID 396 (Y): H 8.447 8.447 8.338 0.109 RESID 397 (E): N 120.666 120.666 122.793 -2.127 RESID 397 (E): HA 4.092 4.092 4.146 -0.054 RESID 397 (E): C 175.741 175.741 176.350 -0.609 RESID 397 (E): CA 58.906 58.906 58.596 0.310 RESID 397 (E): CB 30.293 30.293 30.465 -0.172 RESID 397 (E): H 7.903 7.903 8.492 -0.589 RESID 398 (N): N 115.019 115.019 116.063 -1.044 RESID 398 (N): HA 5.046 5.046 4.952 0.094 RESID 398 (N): C 175.515 175.515 175.185 0.330 RESID 398 (N): CA 51.740 51.740 52.199 -0.459 RESID 398 (N): CB 40.642 40.642 40.756 -0.114 RESID 398 (N): H 9.397 9.397 7.985 1.412 RESID 399 (L): N 128.010 128.010 123.618 4.392 RESID 399 (L): HA 4.044 4.044 4.283 -0.239 RESID 399 (L): C 177.676 177.676 178.570 -0.894 RESID 399 (L): CA 58.347 58.347 57.752 0.595 RESID 399 (L): CB 42.456 42.456 42.329 0.127 RESID 399 (L): H 8.654 8.654 8.994 -0.340 RESID 400 (V): N 110.788 110.788 116.087 -5.299 RESID 400 (V): HA 4.054 4.054 3.832 0.222 RESID 400 (V): C 177.821 177.821 177.091 0.730 RESID 400 (V): CA 64.440 64.440 65.435 -0.995 RESID 400 (V): CB 31.257 31.257 30.858 0.399 RESID 400 (V): H 7.925 7.925 7.923 0.002 RESID 401 (D): N 122.075 122.075 121.046 1.029 RESID 401 (D): HA 4.432 4.432 4.364 0.068 RESID 401 (D): C 176.801 176.801 177.653 -0.852 RESID 401 (D): CA 56.569 56.569 56.665 -0.096 RESID 401 (D): CB 39.589 39.589 40.663 -1.074 RESID 401 (D): H 7.163 7.163 7.776 -0.613 RESID 402 (A): N 123.673 123.673 122.733 0.940 RESID 402 (A): HA 3.680 3.680 3.634 0.046 RESID 402 (A): C 179.290 179.290 178.825 0.465 RESID 402 (A): CA 55.829 55.829 54.988 0.841 RESID 402 (A): CB 18.024 18.024 18.573 -0.549 RESID 402 (A): H 7.040 7.040 7.762 -0.722 RESID 403 (D): N 115.375 115.375 119.041 -3.666 RESID 403 (D): HA 4.264 4.264 4.433 -0.169 RESID 403 (D): C 179.556 179.556 178.252 1.304 RESID 403 (D): CA 57.170 57.170 57.380 -0.210 RESID 403 (D): CB 40.371 40.371 41.025 -0.654 RESID 403 (D): H 8.143 8.143 7.980 0.163 RESID 404 (F): N 120.618 120.618 119.961 0.657 RESID 404 (F): HA 4.352 4.352 4.108 0.244 RESID 404 (F): C 176.521 176.521 177.384 -0.863 RESID 404 (F): CA 60.078 60.078 61.411 -1.333 RESID 404 (F): CB 38.732 38.732 39.119 -0.387 RESID 404 (F): H 7.969 7.969 7.818 0.151 RESID 405 (C): N 120.485 120.485 117.506 2.979 RESID 405 (C): HA 3.716 3.716 3.962 -0.246 RESID 405 (C): C 176.162 176.162 176.793 -0.631 RESID 405 (C): CA 63.307 63.307 63.823 -0.516 RESID 405 (C): CB 26.159 26.159 26.251 -0.092 RESID 405 (C): H 8.469 8.469 7.745 0.724 RESID 406 (I): N 116.809 116.809 118.687 -1.878 RESID 406 (I): HA 3.320 3.320 3.698 -0.378 RESID 406 (I): C 178.177 178.177 178.246 -0.069 RESID 406 (I): CA 65.410 65.410 64.408 1.002 RESID 406 (I): CB 38.091 38.091 36.988 1.103 RESID 406 (I): H 7.326 7.326 7.493 -0.167 RESID 407 (Q): N 116.691 116.691 119.123 -2.432 RESID 407 (Q): HA 3.932 3.932 4.041 -0.109 RESID 407 (Q): C 178.126 178.126 177.678 0.448 RESID 407 (Q): CA 58.698 58.698 58.178 0.520 RESID 407 (Q): CB 28.988 28.988 28.058 0.930 RESID 407 (Q): H 7.372 7.372 7.754 -0.382 RESID 408 (K): N 116.463 116.463 116.967 -0.504 RESID 408 (K): HA 4.103 4.103 4.247 -0.144 RESID 408 (K): C 178.435 178.435 177.788 0.647 RESID 408 (K): CA 57.639 57.639 58.030 -0.391 RESID 408 (K): CB 33.506 33.506 33.248 0.258 RESID 408 (K): H 8.554 8.554 7.564 0.990 RESID 409 (L): N 114.998 114.998 117.037 -2.039 RESID 409 (L): HA 4.525 4.525 4.295 0.230 RESID 409 (L): C 177.486 177.486 177.633 -0.147 RESID 409 (L): CA 54.712 54.712 55.400 -0.688 RESID 409 (L): CB 43.404 43.404 41.804 1.600 RESID 409 (L): H 8.490 8.490 8.357 0.133 RESID 410 (N): N 118.029 118.029 117.029 1.000 RESID 410 (N): HA 4.506 4.506 4.607 -0.101 RESID 410 (N): C 177.314 177.314 174.462 2.852 RESID 410 (N): CA 56.026 56.026 53.520 2.506 RESID 410 (N): CB 38.405 38.405 37.796 0.609 RESID 410 (N): H 7.682 7.682 8.073 -0.391 RESID 411 (N): N 122.018 122.018 113.116 8.902 RESID 411 (N): HA 4.445 4.445 4.611 -0.166 RESID 411 (N): C 175.464 175.464 173.856 1.608 RESID 411 (N): CA 55.517 55.517 53.029 2.488 RESID 411 (N): CB 37.801 37.801 38.918 -1.117 RESID 411 (N): H 9.100 9.100 8.049 1.051 RESID 412 (Y): N 122.658 122.658 123.535 -0.877 RESID 412 (Y): HA 4.299 4.299 4.547 -0.248 RESID 412 (Y): C 174.194 174.194 173.987 0.207 RESID 412 (Y): CA 58.425 58.425 58.465 -0.040 RESID 412 (Y): CB 40.700 40.700 38.844 1.856 RESID 412 (Y): H 8.023 8.023 8.012 0.011 RESID 413 (N): N 125.649 125.649 127.976 -2.327 RESID 413 (N): HA 4.768 4.768 4.875 -0.107 RESID 413 (N): C 172.571 172.571 173.690 -1.119 RESID 413 (N): CB 38.305 38.305 38.878 -0.573 RESID 413 (N): H 7.752 7.752 8.582 -0.830 RESID 414 (Y): N 129.272 129.272 126.242 3.030 RESID 414 (Y): HA 4.748 4.748 4.441 0.307 RESID 414 (Y): C 175.108 175.108 175.331 -0.223 RESID 414 (Y): CB 40.837 40.837 41.090 -0.253 RESID 414 (Y): H 8.886 8.886 8.747 0.139 RESID 415 (G): N 115.011 115.011 115.751 -0.740 RESID 415 (G): C 175.043 175.043 174.918 0.125 RESID 415 (G): CA 46.805 46.805 45.005 1.800 RESID 415 (G): H 8.537 8.537 8.322 0.215 RESID 416 (G): N 104.798 104.798 107.460 -2.662 RESID 416 (G): C 174.338 174.338 174.327 0.011 RESID 416 (G): CA 45.058 45.058 44.625 0.433 RESID 416 (G): H 7.790 7.790 8.006 -0.216 RESID 417 (C): N 120.490 120.490 121.291 -0.801 RESID 417 (C): HA 4.484 4.484 4.604 -0.120 RESID 417 (C): C 173.147 173.147 174.467 -1.320 RESID 417 (C): CA 58.131 58.131 57.642 0.489 RESID 417 (C): CB 30.636 30.636 28.978 1.658 RESID 417 (C): H 7.554 7.554 7.635 -0.081 RESID 418 (S): N 117.407 117.407 120.554 -3.147 RESID 418 (S): HA 4.653 4.653 4.755 -0.102 RESID 418 (S): C 175.139 175.139 174.219 0.920 RESID 418 (S): CA 57.067 57.067 57.637 -0.570 RESID 418 (S): CB 62.571 62.571 63.316 -0.746 RESID 418 (S): H 8.395 8.395 8.650 -0.255 RESID 419 (L): N 129.091 129.091 129.389 -0.298 RESID 419 (L): HA 4.341 4.341 4.517 -0.176 RESID 419 (L): C 177.225 177.225 176.760 0.465 RESID 419 (L): CA 56.258 56.258 55.127 1.131 RESID 419 (L): CB 42.033 42.033 42.384 -0.351 RESID 419 (L): H 9.033 9.033 8.788 0.245 RESID 420 (Q): N 120.940 120.940 121.029 -0.089 RESID 420 (Q): HA 5.014 5.014 5.084 -0.070 RESID 420 (Q): C 175.116 175.116 175.251 -0.135 RESID 420 (Q): CA 54.237 54.237 53.784 0.453 RESID 420 (Q): CB 29.100 29.100 30.961 -1.861 RESID 420 (Q): H 8.241 8.241 8.722 -0.481 RESID 421 (I): N 126.540 126.540 122.319 4.221 RESID 421 (I): HA 5.344 5.344 5.267 0.077 RESID 421 (I): C 173.854 173.854 175.360 -1.506 RESID 421 (I): CA 59.574 59.574 59.697 -0.123 RESID 421 (I): CB 40.541 40.541 41.471 -0.930 RESID 421 (I): H 8.741 8.741 9.170 -0.429 RESID 422 (S): N 119.871 119.871 119.466 0.405 RESID 422 (S): HA 4.529 4.529 4.889 -0.360 RESID 422 (S): C 173.629 173.629 172.680 0.949 RESID 422 (S): CA 56.844 56.844 56.868 -0.024 RESID 422 (S): CB 66.225 66.225 65.935 0.290 RESID 422 (S): H 9.059 9.059 9.094 -0.035 RESID 423 (Y): N 118.624 118.624 122.059 -3.435 RESID 423 (Y): HA 4.907 4.907 4.941 -0.034 RESID 423 (Y): C 176.598 176.598 176.358 0.240 RESID 423 (Y): CA 59.203 59.203 59.583 -0.380 RESID 423 (Y): CB 38.303 38.303 39.219 -0.916 RESID 423 (Y): H 8.199 8.199 8.852 -0.653 RESID 424 (A): N 124.195 124.195 129.706 -5.511 RESID 424 (A): HA 4.544 4.544 4.800 -0.256 RESID 424 (A): C 177.120 177.120 177.343 -0.223 RESID 424 (A): CA 51.836 51.836 51.907 -0.071 RESID 424 (A): CB 20.106 20.106 19.180 0.926 RESID 424 (A): H 9.262 9.262 8.726 0.536 RESID 425 (R): N 122.152 122.152 126.245 -4.093 RESID 425 (R): HA 4.502 4.502 4.152 0.350 RESID 425 (R): C 174.676 174.676 176.202 -1.526 RESID 425 (R): CA 54.885 54.885 58.513 -3.628 RESID 425 (R): CB 32.669 32.669 30.789 1.880 RESID 425 (R): H 9.267 9.267 8.583 0.684 RESID 426 (R): N 126.084 126.084 119.490 6.594 RESID 426 (R): HA 4.658 4.658 4.495 0.163 RESID 426 (R): C 174.748 174.748 174.706 0.042 RESID 426 (R): CA 55.370 55.370 54.357 1.013 RESID 426 (R): CB 31.433 31.433 28.951 2.482 RESID 426 (R): H 8.598 8.598 8.070 0.528 N HA C CA CB H RESID 329 (H): ----- -0.389 0.417 1.106 -0.677 ----- RESID 330 (I): -1.795 0.267 -0.211 -0.288 0.218 0.105 RESID 331 (D): 1.968 0.276 -0.954 -2.585 0.680 -0.087 RESID 332 (E): 3.957 0.013 -0.734 -0.127 0.643 -0.150 RESID 333 (T): -1.056 -0.215 1.003 -0.045 0.097 0.702 RESID 334 (A): 2.381 -0.126 1.795 0.916 0.384 0.426 RESID 335 (A): 0.195 -0.317 -0.093 0.376 -0.508 0.582 RESID 336 (K): -2.827 0.047 0.479 0.128 0.171 0.409 RESID 337 (F): 2.798 -0.012 -0.323 0.811 1.145 -0.140 RESID 338 (T): -6.891 -0.275 0.052 -0.658 -0.190 -0.295 RESID 339 (E): 2.459 -0.069 0.109 0.833 -0.416 -0.690 RESID 340 (G): 1.091 ----- -0.898 0.918 ----- 0.338 RESID 341 (V): -3.809 0.397 -0.266 -0.287 -0.919 -0.040 RESID 342 (N): 5.687 -0.019 ----- ----- 2.283 0.809 RESID 343 (P): ----- 0.194 -0.146 -1.062 0.159 ----- RESID 344 (G): -2.244 ----- 2.032 2.872 ----- -0.150 RESID 345 (G): -0.567 ----- 0.712 0.303 ----- 0.889 RESID 346 (D): -1.062 0.065 -0.615 -0.306 0.316 0.017 RESID 347 (R): -1.066 -1.709 0.590 0.984 3.028 0.122 RESID 348 (N): 7.172 0.045 -5.089 -1.652 -0.400 -0.560 RESID 349 (C): 2.242 -0.355 0.093 3.999 0.716 -0.030 RESID 350 (F): -4.008 -0.005 -1.130 -0.111 -0.260 0.179 RESID 351 (I): 0.102 0.213 -1.100 -1.540 1.995 0.406 RESID 352 (Y): -1.634 -0.276 -0.753 ----- 0.397 0.130 RESID 353 (C): 0.948 0.051 -0.535 -0.149 -0.488 0.268 RESID 354 (S): -0.869 0.239 -0.714 0.326 0.808 0.219 RESID 355 (N): -3.098 0.028 0.425 -0.364 0.627 0.028 RESID 356 (L): -4.131 -0.173 ----- 0.046 -0.752 0.935 RESID 357 (P): ----- 0.335 ----- 0.532 -0.832 ----- RESID 358 (F): ----- 0.034 ----- -0.153 -0.931 0.843 RESID 359 (S): -1.938 -0.205 -0.285 -0.460 0.032 -0.209 RESID 360 (T): 1.977 -0.411 -0.896 1.647 -0.440 0.143 RESID 361 (A): 3.802 0.070 0.402 ----- 0.237 1.505 RESID 362 (R): 2.891 -0.339 0.648 1.882 -0.890 0.189 RESID 363 (S): -3.153 -0.161 1.946 1.362 -0.837 0.274 RESID 364 (D): -0.610 -0.057 1.198 1.069 0.026 -0.529 RESID 365 (L): -2.887 0.049 1.244 -0.660 -0.434 0.398 RESID 366 (F): 3.533 -0.434 1.591 2.171 0.536 -0.814 RESID 367 (D): -0.195 -0.034 -1.176 -0.446 -0.678 -0.069 RESID 368 (L): 4.288 -0.275 -2.021 0.370 1.257 0.316 RESID 369 (F): -5.529 -0.372 0.578 -0.566 -1.613 0.057 RESID 370 (G): 4.505 ----- ----- 0.329 ----- -0.621 RESID 371 (P): ----- -0.272 0.398 1.478 0.323 ----- RESID 372 (I): -3.264 -0.366 -1.606 -0.432 -1.014 -1.152 RESID 373 (G): -1.790 ----- -1.310 -0.016 ----- -0.132 RESID 374 (K): -4.838 -0.313 1.163 2.399 0.047 -0.409 RESID 375 (I): 0.213 0.640 -0.486 -0.913 3.130 0.080 RESID 376 (N): -0.562 0.178 -0.228 -1.342 0.006 0.156 RESID 377 (N): -0.093 -0.183 -0.768 -0.091 3.689 -0.323 RESID 378 (A): 2.549 0.195 -0.343 0.652 -0.113 0.488 RESID 379 (E): -2.675 0.053 0.803 -1.191 0.186 -0.483 RESID 380 (L): -0.490 0.098 0.578 -0.048 -0.976 0.719 RESID 381 (K): 0.751 0.135 ----- 0.346 1.343 0.230 RESID 382 (P): ----- 0.409 -0.202 -0.254 0.362 ----- RESID 383 (Q): -2.387 0.136 ----- 0.381 -0.532 0.340 RESID 384 (E): -1.405 0.002 ----- 0.466 0.491 -0.177 RESID 385 (N): 0.563 -0.148 0.826 -0.087 -0.935 0.449 RESID 386 (G): -1.535 ----- 0.241 0.475 ----- 0.577 RESID 387 (Q): -0.663 0.218 ----- -0.116 -1.063 -0.067 RESID 388 (P): ----- 0.048 -0.751 -0.007 -0.293 ----- RESID 389 (T): -8.060 -0.006 1.426 -0.396 2.049 -0.389 RESID 390 (G): 3.731 ----- -1.309 1.499 ----- 0.327 RESID 391 (V): -0.795 0.280 0.575 -0.886 -1.331 0.337 RESID 392 (A): -1.700 -0.103 -0.854 0.211 3.235 0.200 RESID 393 (V): -2.190 -0.166 -0.766 -0.593 -0.299 -0.691 RESID 394 (V): 2.192 -0.621 -1.693 0.455 -1.170 -0.407 RESID 395 (E): 5.584 -0.689 1.213 -0.783 -1.788 0.135 RESID 396 (Y): 4.039 -0.249 0.218 2.114 -2.974 0.109 RESID 397 (E): -2.127 -0.054 -0.609 0.310 -0.172 -0.589 RESID 398 (N): -1.044 0.094 0.330 -0.459 -0.114 1.412 RESID 399 (L): 4.392 -0.239 -0.894 0.595 0.127 -0.340 RESID 400 (V): -5.299 0.222 0.730 -0.995 0.399 0.002 RESID 401 (D): 1.029 0.068 -0.852 -0.096 -1.074 -0.613 RESID 402 (A): 0.940 0.046 0.465 0.841 -0.549 -0.722 RESID 403 (D): -3.666 -0.169 1.304 -0.210 -0.654 0.163 RESID 404 (F): 0.657 0.244 -0.863 -1.333 -0.387 0.151 RESID 405 (C): 2.979 -0.246 -0.631 -0.516 -0.092 0.724 RESID 406 (I): -1.878 -0.378 -0.069 1.002 1.103 -0.167 RESID 407 (Q): -2.432 -0.109 0.448 0.520 0.930 -0.382 RESID 408 (K): -0.504 -0.144 0.647 -0.391 0.258 0.990 RESID 409 (L): -2.039 0.230 -0.147 -0.688 1.600 0.133 RESID 410 (N): 1.000 -0.101 2.852 2.506 0.609 -0.391 RESID 411 (N): 8.902 -0.166 1.608 2.488 -1.117 1.051 RESID 412 (Y): -0.877 -0.248 0.207 -0.040 1.856 0.011 RESID 413 (N): -2.327 -0.107 -1.119 ----- -0.573 -0.830 RESID 414 (Y): 3.030 0.307 -0.223 ----- -0.253 0.139 RESID 415 (G): -0.740 ----- 0.125 1.800 ----- 0.215 RESID 416 (G): -2.662 ----- 0.011 0.433 ----- -0.216 RESID 417 (C): -0.801 -0.120 -1.320 0.489 1.658 -0.081 RESID 418 (S): -3.147 -0.102 0.920 -0.570 -0.746 -0.255 RESID 419 (L): -0.298 -0.176 0.465 1.131 -0.351 0.245 RESID 420 (Q): -0.089 -0.070 -0.135 0.453 -1.861 -0.481 RESID 421 (I): 4.221 0.077 -1.506 -0.123 -0.930 -0.429 RESID 422 (S): 0.405 -0.360 0.949 -0.024 0.290 -0.035 RESID 423 (Y): -3.435 -0.034 0.240 -0.380 -0.916 -0.653 RESID 424 (A): -5.511 -0.256 -0.223 -0.071 0.926 0.536 RESID 425 (R): -4.093 0.350 -1.526 -3.628 1.880 0.684 RESID 426 (R): 6.594 0.163 0.042 1.013 2.482 0.528 DATA CS_STAT_INFO N RMS: 3.175 ppm Count: 91 Average Difference: 0.209 +/- 3.185 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 108 Average Difference: 0.027 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 89 Average Difference: 0.048 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 94 Average Difference: -0.206 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 90 Average Difference: -0.117 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 92 Average Difference: -0.072 +/- 0.501 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.675 -0.146 RESID 328 (S): CA 58.118 58.118 59.098 -0.980 RESID 328 (S): CB 64.117 64.117 63.961 0.156 RESID 329 (H): HA 4.654 4.654 4.729 -0.075 RESID 329 (H): C 173.744 173.744 173.641 0.103 RESID 329 (H): CA 56.885 56.885 55.810 1.075 RESID 329 (H): CB 30.774 30.774 30.261 0.513 RESID 330 (I): N 122.460 122.460 117.932 4.528 RESID 330 (I): HA 4.082 4.082 4.320 -0.238 RESID 330 (I): C 175.646 175.646 176.552 -0.906 RESID 330 (I): CA 61.398 61.398 59.862 1.536 RESID 330 (I): CB 38.970 38.970 40.493 -1.523 RESID 330 (I): H 8.061 8.061 8.537 -0.476 RESID 331 (D): N 124.249 124.249 122.653 1.596 RESID 331 (D): HA 4.660 4.660 4.225 0.435 RESID 331 (D): C 176.442 176.442 177.438 -0.996 RESID 331 (D): CA 54.302 54.302 57.023 -2.721 RESID 331 (D): CB 41.269 41.269 40.023 1.246 RESID 331 (D): H 8.410 8.410 8.943 -0.533 RESID 332 (E): N 123.804 123.804 119.530 4.274 RESID 332 (E): HA 4.228 4.228 4.183 0.045 RESID 332 (E): C 177.825 177.825 178.678 -0.853 RESID 332 (E): CA 58.320 58.320 58.392 -0.072 RESID 332 (E): CB 30.092 30.092 29.384 0.708 RESID 332 (E): H 8.545 8.545 8.316 0.229 RESID 333 (T): N 116.117 116.117 115.965 0.152 RESID 333 (T): HA 4.011 4.011 4.235 -0.224 RESID 333 (T): C 176.332 176.332 175.328 1.004 RESID 333 (T): CA 65.479 65.479 64.907 0.572 RESID 333 (T): CB 68.808 68.808 68.719 0.089 RESID 333 (T): H 8.226 8.226 8.216 0.010 RESID 334 (A): N 125.189 125.189 122.056 3.133 RESID 334 (A): HA 3.999 3.999 4.189 -0.190 RESID 334 (A): C 180.271 180.271 178.418 1.853 RESID 334 (A): CA 55.469 55.469 54.259 1.210 RESID 334 (A): CB 18.601 18.601 18.334 0.267 RESID 334 (A): H 8.273 8.273 7.793 0.480 RESID 335 (A): N 121.487 121.487 120.497 0.990 RESID 335 (A): HA 3.902 3.902 4.227 -0.325 RESID 335 (A): C 179.157 179.157 179.348 -0.191 RESID 335 (A): CA 55.039 55.039 54.440 0.599 RESID 335 (A): CB 18.180 18.180 19.161 -0.981 RESID 335 (A): H 8.369 8.369 7.613 0.756 RESID 336 (K): N 116.913 116.913 118.597 -1.684 RESID 336 (K): HA 4.131 4.131 4.095 0.036 RESID 336 (K): C 178.777 178.777 178.534 0.243 RESID 336 (K): CA 58.398 58.398 58.466 -0.068 RESID 336 (K): CB 32.169 32.169 32.109 0.060 RESID 336 (K): H 8.035 8.035 7.642 0.393 RESID 337 (F): N 118.691 118.691 116.390 2.301 RESID 337 (F): HA 4.337 4.337 4.331 0.006 RESID 337 (F): C 175.524 175.524 176.004 -0.480 RESID 337 (F): CA 60.902 60.902 60.104 0.798 RESID 337 (F): CB 40.583 40.583 39.419 1.164 RESID 337 (F): H 8.163 8.163 8.353 -0.190 RESID 338 (T): N 100.949 100.949 107.597 -6.648 RESID 338 (T): HA 4.053 4.053 4.375 -0.322 RESID 338 (T): C 174.723 174.723 174.597 0.126 RESID 338 (T): CA 61.710 61.710 62.208 -0.498 RESID 338 (T): CB 70.426 70.426 70.372 0.054 RESID 338 (T): H 7.441 7.441 7.717 -0.276 RESID 339 (E): N 125.851 125.851 123.308 2.543 RESID 339 (E): HA 4.125 4.125 4.226 -0.101 RESID 339 (E): C 177.485 177.485 177.474 0.011 RESID 339 (E): CA 58.023 58.023 56.984 1.039 RESID 339 (E): CB 29.486 29.486 29.810 -0.324 RESID 339 (E): H 7.454 7.454 7.873 -0.419 RESID 340 (G): N 114.957 114.957 113.924 1.033 RESID 340 (G): C 173.236 173.236 174.211 -0.975 RESID 340 (G): CA 46.021 46.021 45.087 0.934 RESID 340 (G): H 9.007 9.007 8.655 0.352 RESID 341 (V): N 117.477 117.477 121.781 -4.304 RESID 341 (V): HA 4.436 4.436 4.069 0.367 RESID 341 (V): C 174.547 174.547 174.700 -0.153 RESID 341 (V): CA 62.563 62.563 62.380 0.183 RESID 341 (V): CB 31.667 31.667 32.435 -0.769 RESID 341 (V): H 7.237 7.237 7.273 -0.036 RESID 342 (N): N 127.142 127.142 121.374 5.768 RESID 342 (N): HA 4.854 4.854 4.738 0.116 RESID 342 (N): CB 42.265 42.265 40.059 2.206 RESID 342 (N): H 8.774 8.774 8.040 0.734 RESID 343 (P): HA 3.986 3.986 3.926 0.060 RESID 343 (P): C 177.433 177.433 177.277 0.156 RESID 343 (P): CA 61.945 61.945 62.804 -0.859 RESID 343 (P): CB 31.810 31.810 32.034 -0.224 RESID 344 (G): N 104.635 104.635 108.910 -4.275 RESID 344 (G): C 176.810 176.810 174.839 1.971 RESID 344 (G): CA 47.617 47.617 45.153 2.464 RESID 344 (G): H 8.084 8.084 7.988 0.096 RESID 345 (G): N 108.317 108.317 109.152 -0.835 RESID 345 (G): C 173.452 173.452 172.917 0.535 RESID 345 (G): CA 44.413 44.413 44.772 -0.359 RESID 345 (G): H 8.933 8.933 8.121 0.812 RESID 346 (D): N 118.647 118.647 118.675 -0.028 RESID 346 (D): HA 4.635 4.635 4.572 0.063 RESID 346 (D): C 174.546 174.546 174.899 -0.353 RESID 346 (D): CA 53.301 53.301 53.549 -0.248 RESID 346 (D): CB 42.015 42.015 41.232 0.783 RESID 346 (D): H 8.233 8.233 8.104 0.129 RESID 347 (R): N 120.155 120.155 120.065 0.090 RESID 347 (R): HA 1.291 1.291 2.594 -1.303 RESID 347 (R): C 175.352 175.352 174.707 0.645 RESID 347 (R): CA 57.308 57.308 56.432 0.876 RESID 347 (R): CB 30.369 30.369 27.973 2.396 RESID 347 (R): H 7.957 7.957 8.064 -0.107 RESID 348 (N): N 122.972 122.972 115.602 7.370 RESID 348 (N): HA 4.597 4.597 4.551 0.046 RESID 348 (N): C 170.699 170.699 175.132 -4.433 RESID 348 (N): CA 53.554 53.554 53.706 -0.152 RESID 348 (N): CB 38.940 38.940 39.473 -0.533 RESID 348 (N): H 7.257 7.257 7.931 -0.674 RESID 349 (C): N 113.504 113.504 112.627 0.877 RESID 349 (C): HA 4.193 4.193 4.648 -0.455 RESID 349 (C): C 173.282 173.282 173.311 -0.029 RESID 349 (C): CA 63.320 63.320 59.023 4.297 RESID 349 (C): CB 28.119 28.119 27.470 0.649 RESID 349 (C): H 8.547 8.547 8.454 0.093 RESID 350 (F): N 117.559 117.559 121.447 -3.888 RESID 350 (F): HA 5.248 5.248 5.296 -0.048 RESID 350 (F): C 174.684 174.684 175.634 -0.950 RESID 350 (F): CA 57.124 57.124 57.093 0.031 RESID 350 (F): CB 40.153 40.153 40.818 -0.665 RESID 350 (F): H 8.412 8.412 8.193 0.219 RESID 351 (I): N 121.862 121.862 121.196 0.666 RESID 351 (I): HA 4.877 4.877 4.730 0.147 RESID 351 (I): C 173.775 173.775 174.834 -1.059 RESID 351 (I): CA 56.862 56.862 58.520 -1.658 RESID 351 (I): CB 40.043 40.043 38.152 1.891 RESID 351 (I): H 9.703 9.703 9.336 0.367 RESID 352 (Y): N 127.422 127.422 128.499 -1.077 RESID 352 (Y): HA 4.729 4.729 5.105 -0.376 RESID 352 (Y): C 173.208 173.208 173.788 -0.580 RESID 352 (Y): CB 41.940 41.940 41.801 0.139 RESID 352 (Y): H 9.395 9.395 9.245 0.150 RESID 353 (C): N 128.796 128.796 127.975 0.821 RESID 353 (C): HA 5.634 5.634 5.580 0.054 RESID 353 (C): C 172.038 172.038 172.698 -0.660 RESID 353 (C): CA 55.862 55.862 56.181 -0.319 RESID 353 (C): CB 29.687 29.687 30.080 -0.393 RESID 353 (C): H 8.709 8.709 8.523 0.186 RESID 354 (S): N 122.219 122.219 122.084 0.135 RESID 354 (S): HA 5.574 5.574 5.144 0.430 RESID 354 (S): C 173.380 173.380 173.601 -0.221 RESID 354 (S): CA 56.788 56.788 56.428 0.360 RESID 354 (S): CB 67.119 67.119 65.254 1.865 RESID 354 (S): H 9.462 9.462 9.082 0.380 RESID 355 (N): N 114.875 114.875 119.461 -4.586 RESID 355 (N): HA 4.376 4.376 4.330 0.046 RESID 355 (N): C 174.593 174.593 173.915 0.678 RESID 355 (N): CA 53.733 53.733 54.108 -0.375 RESID 355 (N): CB 38.325 38.325 37.723 0.602 RESID 355 (N): H 8.566 8.566 8.599 -0.033 RESID 356 (L): N 115.330 115.330 119.796 -4.466 RESID 356 (L): HA 4.252 4.252 4.468 -0.216 RESID 356 (L): CA 54.227 54.227 54.136 0.091 RESID 356 (L): CB 40.986 40.986 41.722 -0.736 RESID 356 (L): H 8.783 8.783 7.805 0.978 RESID 357 (P): HA 4.462 4.462 4.145 0.317 RESID 357 (P): CA 62.861 62.861 62.327 0.534 RESID 357 (P): CB 31.705 31.705 32.561 -0.856 RESID 358 (F): HA 4.477 4.477 4.484 -0.007 RESID 358 (F): CA 58.773 58.773 58.456 0.317 RESID 358 (F): CB 37.249 37.249 38.188 -0.939 RESID 358 (F): H 9.179 9.179 8.367 0.812 RESID 359 (S): N 112.113 112.113 114.393 -2.280 RESID 359 (S): HA 4.322 4.322 4.532 -0.210 RESID 359 (S): C 174.469 174.469 174.926 -0.457 RESID 359 (S): CA 58.445 58.445 58.936 -0.491 RESID 359 (S): CB 63.157 63.157 63.161 -0.004 RESID 359 (S): H 7.886 7.886 8.078 -0.192 RESID 360 (T): N 120.161 120.161 118.628 1.533 RESID 360 (T): HA 3.985 3.985 4.359 -0.374 RESID 360 (T): C 172.629 172.629 173.607 -0.978 RESID 360 (T): CA 65.828 65.828 64.415 1.413 RESID 360 (T): CB 69.263 69.263 69.688 -0.425 RESID 360 (T): H 7.578 7.578 7.474 0.104 RESID 361 (A): N 131.908 131.908 127.285 4.623 RESID 361 (A): HA 4.858 4.858 4.660 0.198 RESID 361 (A): C 178.432 178.432 177.710 0.722 RESID 361 (A): CB 21.595 21.595 21.175 0.420 RESID 361 (A): H 9.728 9.728 8.250 1.478 RESID 362 (R): N 123.089 123.089 120.472 2.617 RESID 362 (R): HA 3.742 3.742 4.139 -0.397 RESID 362 (R): C 178.911 178.911 178.412 0.499 RESID 362 (R): CA 61.052 61.052 58.752 2.300 RESID 362 (R): CB 29.222 29.222 29.773 -0.551 RESID 362 (R): H 9.146 9.146 8.922 0.224 RESID 363 (S): N 110.693 110.693 114.078 -3.385 RESID 363 (S): HA 4.245 4.245 4.422 -0.177 RESID 363 (S): C 177.428 177.428 175.744 1.684 RESID 363 (S): CA 61.746 61.746 60.310 1.436 RESID 363 (S): CB 61.841 61.841 62.689 -0.848 RESID 363 (S): H 8.542 8.542 8.283 0.259 RESID 364 (D): N 120.802 120.802 122.000 -1.198 RESID 364 (D): HA 4.506 4.506 4.518 -0.012 RESID 364 (D): C 178.851 178.851 177.704 1.147 RESID 364 (D): CA 57.314 57.314 56.470 0.844 RESID 364 (D): CB 41.201 41.201 40.941 0.260 RESID 364 (D): H 7.324 7.324 7.916 -0.592 RESID 365 (L): N 116.278 116.278 118.955 -2.677 RESID 365 (L): HA 3.986 3.986 3.895 0.091 RESID 365 (L): C 179.427 179.427 178.232 1.195 RESID 365 (L): CA 57.272 57.272 57.831 -0.559 RESID 365 (L): CB 41.145 41.145 41.543 -0.398 RESID 365 (L): H 7.860 7.860 7.313 0.547 RESID 366 (F): N 117.171 117.171 115.091 2.080 RESID 366 (F): HA 3.865 3.865 4.238 -0.373 RESID 366 (F): C 178.806 178.806 177.565 1.241 RESID 366 (F): CA 62.476 62.476 61.098 1.378 RESID 366 (F): CB 38.288 38.288 37.894 0.394 RESID 366 (F): H 7.327 7.327 8.320 -0.993 RESID 367 (D): N 120.564 120.564 120.544 0.020 RESID 367 (D): HA 4.480 4.480 4.507 -0.027 RESID 367 (D): C 176.534 176.534 177.742 -1.208 RESID 367 (D): CA 57.056 57.056 57.489 -0.433 RESID 367 (D): CB 40.638 40.638 41.281 -0.643 RESID 367 (D): H 7.445 7.445 7.709 -0.264 RESID 368 (L): N 119.432 119.432 115.068 4.364 RESID 368 (L): HA 4.025 4.025 4.324 -0.299 RESID 368 (L): C 176.145 176.145 178.098 -1.953 RESID 368 (L): CA 56.873 56.873 56.430 0.443 RESID 368 (L): CB 43.319 43.319 42.142 1.177 RESID 368 (L): H 7.606 7.606 7.308 0.298 RESID 369 (F): N 112.071 112.071 117.725 -5.654 RESID 369 (F): HA 4.232 4.232 4.578 -0.346 RESID 369 (F): C 178.931 178.931 178.393 0.538 RESID 369 (F): CA 59.997 59.997 60.560 -0.563 RESID 369 (F): CB 38.252 38.252 39.693 -1.441 RESID 369 (F): H 8.345 8.345 8.474 -0.129 RESID 370 (G): N 112.888 112.888 108.272 4.616 RESID 370 (G): CA 47.798 47.798 47.591 0.207 RESID 370 (G): H 7.930 7.930 8.344 -0.414 RESID 371 (P): HA 4.303 4.303 4.579 -0.276 RESID 371 (P): C 177.165 177.165 176.822 0.343 RESID 371 (P): CA 64.983 64.983 63.601 1.382 RESID 371 (P): CB 31.938 31.938 31.504 0.434 RESID 372 (I): N 114.504 114.504 118.841 -4.337 RESID 372 (I): HA 3.768 3.768 4.076 -0.308 RESID 372 (I): C 175.350 175.350 176.801 -1.451 RESID 372 (I): CA 61.367 61.367 62.050 -0.683 RESID 372 (I): CB 37.369 37.369 38.033 -0.664 RESID 372 (I): H 6.958 6.958 8.010 -1.052 RESID 373 (G): N 104.318 104.318 106.309 -1.991 RESID 373 (G): C 170.883 170.883 173.176 -2.293 RESID 373 (G): CA 44.944 44.944 45.035 -0.091 RESID 373 (G): H 7.378 7.378 8.220 -0.842 RESID 374 (K): N 117.509 117.509 123.085 -5.576 RESID 374 (K): HA 4.189 4.189 4.539 -0.350 RESID 374 (K): C 176.856 176.856 175.256 1.600 RESID 374 (K): CA 58.072 58.072 54.793 3.279 RESID 374 (K): CB 32.810 32.810 31.112 1.698 RESID 374 (K): H 8.142 8.142 8.613 -0.471 RESID 375 (I): N 128.142 128.142 125.421 2.721 RESID 375 (I): HA 4.034 4.034 3.143 0.891 RESID 375 (I): C 176.114 176.114 176.700 -0.586 RESID 375 (I): CA 60.410 60.410 62.449 -2.038 RESID 375 (I): CB 40.568 40.568 36.935 3.632 RESID 375 (I): H 8.618 8.618 7.980 0.638 RESID 376 (N): N 125.368 125.368 127.349 -1.981 RESID 376 (N): HA 4.741 4.741 4.632 0.109 RESID 376 (N): C 175.240 175.240 174.654 0.586 RESID 376 (N): CA 53.588 53.588 53.815 -0.227 RESID 376 (N): CB 39.260 39.260 39.898 -0.638 RESID 376 (N): H 8.887 8.887 8.837 0.050 RESID 377 (N): N 115.475 115.475 116.011 -0.536 RESID 377 (N): HA 4.583 4.583 4.806 -0.223 RESID 377 (N): C 171.812 171.812 172.334 -0.522 RESID 377 (N): CA 52.860 52.860 53.038 -0.178 RESID 377 (N): CB 45.153 45.153 42.022 3.131 RESID 377 (N): H 7.318 7.318 7.797 -0.479 RESID 378 (A): N 123.304 123.304 120.822 2.482 RESID 378 (A): HA 4.936 4.936 4.637 0.299 RESID 378 (A): C 174.171 174.171 174.872 -0.701 RESID 378 (A): CA 52.279 52.279 51.661 0.618 RESID 378 (A): CB 21.364 21.364 21.323 0.041 RESID 378 (A): H 8.599 8.599 8.125 0.474 RESID 379 (E): N 115.865 115.865 120.111 -4.246 RESID 379 (E): HA 4.703 4.703 4.777 -0.074 RESID 379 (E): C 175.279 175.279 174.561 0.718 RESID 379 (E): CA 53.706 53.706 54.904 -1.198 RESID 379 (E): CB 34.662 34.662 34.103 0.559 RESID 379 (E): H 8.281 8.281 8.802 -0.521 RESID 380 (L): N 121.221 121.221 122.170 -0.949 RESID 380 (L): HA 4.740 4.740 4.737 0.003 RESID 380 (L): C 177.196 177.196 176.795 0.401 RESID 380 (L): CA 53.694 53.694 53.564 0.130 RESID 380 (L): CB 42.181 42.181 43.607 -1.426 RESID 380 (L): H 9.226 9.226 8.569 0.657 RESID 381 (K): N 125.411 125.411 124.465 0.946 RESID 381 (K): HA 4.661 4.661 4.439 0.222 RESID 381 (K): CA 53.835 53.835 54.671 -0.836 RESID 381 (K): CB 34.425 34.425 33.210 1.215 RESID 381 (K): H 8.666 8.666 8.341 0.325 RESID 382 (P): HA 4.892 4.892 4.384 0.508 RESID 382 (P): C 175.862 175.862 175.788 0.074 RESID 382 (P): CA 62.380 62.380 62.825 -0.445 RESID 382 (P): CB 33.002 33.002 32.372 0.630 RESID 383 (Q): N 116.126 116.126 118.181 -2.055 RESID 383 (Q): HA 4.674 4.674 4.463 0.211 RESID 383 (Q): CA 55.004 55.004 55.576 -0.572 RESID 383 (Q): CB 31.028 31.028 30.908 0.120 RESID 383 (Q): H 8.730 8.730 8.183 0.547 RESID 384 (E): N 122.808 122.808 127.169 -4.361 RESID 384 (E): HA 4.094 4.094 4.078 0.016 RESID 384 (E): CA 59.023 59.023 58.786 0.237 RESID 384 (E): CB 30.110 30.110 29.496 0.614 RESID 384 (E): H 8.775 8.775 8.912 -0.137 RESID 385 (N): N 116.384 116.384 116.069 0.315 RESID 385 (N): HA 4.521 4.521 4.651 -0.130 RESID 385 (N): C 176.919 176.919 175.748 1.171 RESID 385 (N): CA 53.173 53.173 53.010 0.163 RESID 385 (N): CB 37.502 37.502 38.632 -1.130 RESID 385 (N): H 8.669 8.669 8.004 0.665 RESID 386 (G): N 106.569 106.569 106.819 -0.250 RESID 386 (G): C 174.412 174.412 174.158 0.254 RESID 386 (G): CA 45.845 45.845 45.238 0.607 RESID 386 (G): H 8.202 8.202 7.840 0.362 RESID 387 (Q): N 120.270 120.270 120.805 -0.535 RESID 387 (Q): HA 4.590 4.590 4.475 0.115 RESID 387 (Q): CA 53.497 53.497 53.350 0.147 RESID 387 (Q): CB 27.754 27.754 29.013 -1.259 RESID 387 (Q): H 7.998 7.998 8.023 -0.025 RESID 388 (P): HA 4.526 4.526 4.478 0.048 RESID 388 (P): C 176.554 176.554 177.098 -0.544 RESID 388 (P): CA 63.055 63.055 62.952 0.103 RESID 388 (P): CB 32.368 32.368 32.659 -0.291 RESID 389 (T): N 108.985 108.985 115.713 -6.728 RESID 389 (T): HA 4.292 4.292 4.391 -0.099 RESID 389 (T): C 177.599 177.599 176.158 1.441 RESID 389 (T): CA 61.723 61.723 61.667 0.056 RESID 389 (T): CB 71.140 71.140 69.264 1.876 RESID 389 (T): H 8.449 8.449 8.782 -0.333 RESID 390 (G): N 113.310 113.310 109.478 3.832 RESID 390 (G): C 172.086 172.086 173.477 -1.391 RESID 390 (G): CA 46.834 46.834 45.346 1.488 RESID 390 (G): H 9.049 9.049 8.744 0.305 RESID 391 (V): N 119.036 119.036 120.164 -1.128 RESID 391 (V): HA 5.171 5.171 4.865 0.306 RESID 391 (V): C 174.787 174.787 174.239 0.548 RESID 391 (V): CA 60.070 60.070 60.981 -0.911 RESID 391 (V): CB 34.197 34.197 35.372 -1.175 RESID 391 (V): H 7.809 7.809 7.465 0.344 RESID 392 (A): N 126.730 126.730 128.412 -1.682 RESID 392 (A): HA 5.112 5.112 5.187 -0.075 RESID 392 (A): C 174.237 174.237 175.036 -0.799 RESID 392 (A): CA 49.720 49.720 49.602 0.118 RESID 392 (A): CB 25.613 25.613 22.484 3.129 RESID 392 (A): H 9.107 9.107 8.891 0.216 RESID 393 (V): N 117.635 117.635 119.390 -1.755 RESID 393 (V): HA 4.950 4.950 5.161 -0.211 RESID 393 (V): C 174.280 174.280 175.029 -0.749 RESID 393 (V): CA 60.457 60.457 60.901 -0.444 RESID 393 (V): CB 34.420 34.420 35.197 -0.777 RESID 393 (V): H 8.300 8.300 8.982 -0.682 RESID 394 (V): N 126.499 126.499 123.637 2.862 RESID 394 (V): HA 4.213 4.213 4.788 -0.575 RESID 394 (V): C 172.839 172.839 174.339 -1.500 RESID 394 (V): CA 60.812 60.812 60.550 0.262 RESID 394 (V): CB 34.885 34.885 36.208 -1.323 RESID 394 (V): H 8.745 8.745 9.117 -0.372 RESID 395 (E): N 127.182 127.182 122.089 5.093 RESID 395 (E): HA 4.341 4.341 5.002 -0.661 RESID 395 (E): C 175.731 175.731 174.418 1.313 RESID 395 (E): CA 53.829 53.829 54.899 -1.070 RESID 395 (E): CB 32.740 32.740 34.302 -1.562 RESID 395 (E): H 8.859 8.859 8.911 -0.052 RESID 396 (Y): N 128.326 128.326 125.394 2.932 RESID 396 (Y): HA 4.678 4.678 4.897 -0.219 RESID 396 (Y): C 175.308 175.308 175.343 -0.035 RESID 396 (Y): CA 59.814 59.814 57.679 2.135 RESID 396 (Y): CB 39.262 39.262 42.106 -2.844 RESID 396 (Y): H 8.447 8.447 8.223 0.224 RESID 397 (E): N 120.666 120.666 122.355 -1.689 RESID 397 (E): HA 4.092 4.092 4.023 0.069 RESID 397 (E): C 175.741 175.741 176.385 -0.644 RESID 397 (E): CA 58.906 58.906 59.015 -0.109 RESID 397 (E): CB 30.293 30.293 30.367 -0.074 RESID 397 (E): H 7.903 7.903 8.700 -0.797 RESID 398 (N): N 115.019 115.019 115.226 -0.207 RESID 398 (N): HA 5.046 5.046 4.943 0.103 RESID 398 (N): C 175.515 175.515 175.306 0.209 RESID 398 (N): CA 51.740 51.740 52.100 -0.360 RESID 398 (N): CB 40.642 40.642 41.178 -0.536 RESID 398 (N): H 9.397 9.397 7.825 1.572 RESID 399 (L): N 128.010 128.010 122.948 5.062 RESID 399 (L): HA 4.044 4.044 4.326 -0.282 RESID 399 (L): C 177.676 177.676 178.530 -0.854 RESID 399 (L): CA 58.347 58.347 58.081 0.266 RESID 399 (L): CB 42.456 42.456 41.793 0.663 RESID 399 (L): H 8.654 8.654 8.932 -0.278 RESID 400 (V): N 110.788 110.788 115.552 -4.764 RESID 400 (V): HA 4.054 4.054 3.860 0.194 RESID 400 (V): C 177.821 177.821 177.472 0.349 RESID 400 (V): CA 64.440 64.440 65.951 -1.511 RESID 400 (V): CB 31.257 31.257 31.017 0.240 RESID 400 (V): H 7.925 7.925 7.962 -0.037 RESID 401 (D): N 122.075 122.075 121.215 0.860 RESID 401 (D): HA 4.432 4.432 4.276 0.156 RESID 401 (D): C 176.801 176.801 177.703 -0.902 RESID 401 (D): CA 56.569 56.569 56.989 -0.420 RESID 401 (D): CB 39.589 39.589 40.597 -1.008 RESID 401 (D): H 7.163 7.163 7.593 -0.430 RESID 402 (A): N 123.673 123.673 122.847 0.826 RESID 402 (A): HA 3.680 3.680 3.572 0.108 RESID 402 (A): C 179.290 179.290 178.797 0.493 RESID 402 (A): CA 55.829 55.829 54.961 0.868 RESID 402 (A): CB 18.024 18.024 18.477 -0.454 RESID 402 (A): H 7.040 7.040 7.781 -0.741 RESID 403 (D): N 115.375 115.375 118.805 -3.430 RESID 403 (D): HA 4.264 4.264 4.294 -0.030 RESID 403 (D): C 179.556 179.556 178.315 1.241 RESID 403 (D): CA 57.170 57.170 57.196 -0.026 RESID 403 (D): CB 40.371 40.371 40.976 -0.605 RESID 403 (D): H 8.143 8.143 8.113 0.030 RESID 404 (F): N 120.618 120.618 119.836 0.782 RESID 404 (F): HA 4.352 4.352 4.146 0.206 RESID 404 (F): C 176.521 176.521 177.525 -1.004 RESID 404 (F): CA 60.078 60.078 61.595 -1.517 RESID 404 (F): CB 38.732 38.732 38.951 -0.219 RESID 404 (F): H 7.969 7.969 7.779 0.190 RESID 405 (C): N 120.485 120.485 117.914 2.571 RESID 405 (C): HA 3.716 3.716 3.926 -0.210 RESID 405 (C): C 176.162 176.162 176.845 -0.683 RESID 405 (C): CA 63.307 63.307 63.815 -0.507 RESID 405 (C): CB 26.159 26.159 26.104 0.055 RESID 405 (C): H 8.469 8.469 7.679 0.790 RESID 406 (I): N 116.809 116.809 117.983 -1.174 RESID 406 (I): HA 3.320 3.320 3.791 -0.471 RESID 406 (I): C 178.177 178.177 177.584 0.593 RESID 406 (I): CA 65.410 65.410 64.240 1.169 RESID 406 (I): CB 38.091 38.091 37.241 0.850 RESID 406 (I): H 7.326 7.326 7.279 0.047 RESID 407 (Q): N 116.691 116.691 117.875 -1.184 RESID 407 (Q): HA 3.932 3.932 4.086 -0.154 RESID 407 (Q): C 178.126 178.126 177.323 0.803 RESID 407 (Q): CA 58.698 58.698 57.864 0.834 RESID 407 (Q): CB 28.988 28.988 28.286 0.702 RESID 407 (Q): H 7.372 7.372 7.968 -0.596 RESID 408 (K): N 116.463 116.463 117.398 -0.935 RESID 408 (K): HA 4.103 4.103 4.199 -0.096 RESID 408 (K): C 178.435 178.435 178.171 0.264 RESID 408 (K): CA 57.639 57.639 58.405 -0.766 RESID 408 (K): CB 33.506 33.506 33.511 -0.005 RESID 408 (K): H 8.554 8.554 7.713 0.841 RESID 409 (L): N 114.998 114.998 118.096 -3.098 RESID 409 (L): HA 4.525 4.525 4.272 0.253 RESID 409 (L): C 177.486 177.486 177.296 0.190 RESID 409 (L): CA 54.712 54.712 55.748 -1.036 RESID 409 (L): CB 43.404 43.404 41.600 1.804 RESID 409 (L): H 8.490 8.490 8.226 0.264 RESID 410 (N): N 118.029 118.029 115.761 2.268 RESID 410 (N): HA 4.506 4.506 4.499 0.007 RESID 410 (N): C 177.314 177.314 174.837 2.477 RESID 410 (N): CA 56.026 56.026 54.785 1.241 RESID 410 (N): CB 38.405 38.405 38.004 0.401 RESID 410 (N): H 7.682 7.682 8.752 -1.070 RESID 411 (N): N 122.018 122.018 113.433 8.585 RESID 411 (N): HA 4.445 4.445 4.712 -0.267 RESID 411 (N): C 175.464 175.464 174.054 1.410 RESID 411 (N): CA 55.517 55.517 52.538 2.978 RESID 411 (N): CB 37.801 37.801 39.410 -1.609 RESID 411 (N): H 9.100 9.100 7.878 1.222 RESID 412 (Y): N 122.658 122.658 123.389 -0.731 RESID 412 (Y): HA 4.299 4.299 4.472 -0.173 RESID 412 (Y): C 174.194 174.194 173.961 0.233 RESID 412 (Y): CA 58.425 58.425 59.230 -0.805 RESID 412 (Y): CB 40.700 40.700 39.130 1.570 RESID 412 (Y): H 8.023 8.023 8.106 -0.083 RESID 413 (N): N 125.649 125.649 127.246 -1.597 RESID 413 (N): HA 4.768 4.768 5.073 -0.305 RESID 413 (N): C 172.571 172.571 173.647 -1.076 RESID 413 (N): CB 38.305 38.305 39.675 -1.370 RESID 413 (N): H 7.752 7.752 8.358 -0.606 RESID 414 (Y): N 129.272 129.272 125.221 4.051 RESID 414 (Y): HA 4.748 4.748 4.477 0.271 RESID 414 (Y): C 175.108 175.108 175.076 0.032 RESID 414 (Y): CB 40.837 40.837 40.923 -0.086 RESID 414 (Y): H 8.886 8.886 8.660 0.226 RESID 415 (G): N 115.011 115.011 114.771 0.240 RESID 415 (G): C 175.043 175.043 174.542 0.501 RESID 415 (G): CA 46.805 46.805 45.505 1.300 RESID 415 (G): H 8.537 8.537 8.552 -0.015 RESID 416 (G): N 104.798 104.798 107.956 -3.158 RESID 416 (G): C 174.338 174.338 174.188 0.150 RESID 416 (G): CA 45.058 45.058 44.535 0.523 RESID 416 (G): H 7.790 7.790 8.032 -0.242 RESID 417 (C): N 120.490 120.490 120.750 -0.260 RESID 417 (C): HA 4.484 4.484 4.572 -0.088 RESID 417 (C): C 173.147 173.147 174.390 -1.243 RESID 417 (C): CA 58.131 58.131 57.890 0.241 RESID 417 (C): CB 30.636 30.636 29.736 0.900 RESID 417 (C): H 7.554 7.554 7.631 -0.077 RESID 418 (S): N 117.407 117.407 120.243 -2.836 RESID 418 (S): HA 4.653 4.653 4.895 -0.242 RESID 418 (S): C 175.139 175.139 174.303 0.836 RESID 418 (S): CA 57.067 57.067 57.751 -0.684 RESID 418 (S): CB 62.571 62.571 63.693 -1.122 RESID 418 (S): H 8.395 8.395 8.624 -0.229 RESID 419 (L): N 129.091 129.091 128.637 0.454 RESID 419 (L): HA 4.341 4.341 4.621 -0.280 RESID 419 (L): C 177.225 177.225 176.395 0.830 RESID 419 (L): CA 56.258 56.258 54.320 1.938 RESID 419 (L): CB 42.033 42.033 42.793 -0.760 RESID 419 (L): H 9.033 9.033 8.702 0.331 RESID 420 (Q): N 120.940 120.940 121.927 -0.987 RESID 420 (Q): HA 5.014 5.014 4.471 0.543 RESID 420 (Q): C 175.116 175.116 174.528 0.588 RESID 420 (Q): CA 54.237 54.237 55.575 -1.338 RESID 420 (Q): CB 29.100 29.100 30.377 -1.277 RESID 420 (Q): H 8.241 8.241 8.511 -0.270 RESID 421 (I): N 126.540 126.540 122.957 3.583 RESID 421 (I): HA 5.344 5.344 5.313 0.031 RESID 421 (I): C 173.854 173.854 175.248 -1.394 RESID 421 (I): CA 59.574 59.574 59.610 -0.036 RESID 421 (I): CB 40.541 40.541 40.922 -0.381 RESID 421 (I): H 8.741 8.741 8.469 0.272 RESID 422 (S): N 119.871 119.871 120.318 -0.447 RESID 422 (S): HA 4.529 4.529 4.740 -0.211 RESID 422 (S): C 173.629 173.629 172.458 1.171 RESID 422 (S): CA 56.844 56.844 57.008 -0.164 RESID 422 (S): CB 66.225 66.225 65.604 0.621 RESID 422 (S): H 9.059 9.059 9.122 -0.063 RESID 423 (Y): N 118.624 118.624 121.446 -2.822 RESID 423 (Y): HA 4.907 4.907 4.775 0.132 RESID 423 (Y): C 176.598 176.598 176.738 -0.140 RESID 423 (Y): CA 59.203 59.203 59.435 -0.232 RESID 423 (Y): CB 38.303 38.303 39.022 -0.719 RESID 423 (Y): H 8.199 8.199 8.704 -0.505 RESID 424 (A): N 124.195 124.195 129.602 -5.407 RESID 424 (A): HA 4.544 4.544 4.507 0.037 RESID 424 (A): C 177.120 177.120 177.839 -0.719 RESID 424 (A): CA 51.836 51.836 52.958 -1.122 RESID 424 (A): CB 20.106 20.106 19.403 0.703 RESID 424 (A): H 9.262 9.262 8.639 0.623 RESID 425 (R): N 122.152 122.152 125.904 -3.752 RESID 425 (R): HA 4.502 4.502 4.172 0.330 RESID 425 (R): C 174.676 174.676 176.179 -1.503 RESID 425 (R): CA 54.885 54.885 58.161 -3.276 RESID 425 (R): CB 32.669 32.669 30.941 1.728 RESID 425 (R): H 9.267 9.267 8.616 0.651 RESID 426 (R): N 126.084 126.084 120.684 5.400 RESID 426 (R): HA 4.658 4.658 4.505 0.153 RESID 426 (R): C 174.748 174.748 174.548 0.200 RESID 426 (R): CA 55.370 55.370 54.272 1.099 RESID 426 (R): CB 31.433 31.433 29.420 2.013 RESID 426 (R): H 8.598 8.598 8.063 0.535 N HA C CA CB H RESID 329 (H): ----- -0.075 0.103 1.075 0.513 ----- RESID 330 (I): 4.528 -0.238 -0.906 1.536 -1.523 -0.476 RESID 331 (D): 1.596 0.435 -0.996 -2.721 1.246 -0.533 RESID 332 (E): 4.274 0.045 -0.853 -0.072 0.708 0.229 RESID 333 (T): 0.152 -0.224 1.004 0.572 0.089 0.010 RESID 334 (A): 3.133 -0.190 1.853 1.210 0.267 0.480 RESID 335 (A): 0.990 -0.325 -0.191 0.599 -0.981 0.756 RESID 336 (K): -1.684 0.036 0.243 -0.068 0.060 0.393 RESID 337 (F): 2.301 0.006 -0.480 0.798 1.164 -0.190 RESID 338 (T): -6.648 -0.322 0.126 -0.498 0.054 -0.276 RESID 339 (E): 2.543 -0.101 0.011 1.039 -0.324 -0.419 RESID 340 (G): 1.033 ----- -0.975 0.934 ----- 0.352 RESID 341 (V): -4.304 0.367 -0.153 0.183 -0.769 -0.036 RESID 342 (N): 5.768 0.116 ----- ----- 2.206 0.734 RESID 343 (P): ----- 0.060 0.156 -0.859 -0.224 ----- RESID 344 (G): -4.275 ----- 1.971 2.464 ----- 0.096 RESID 345 (G): -0.835 ----- 0.535 -0.359 ----- 0.812 RESID 346 (D): -0.028 0.063 -0.353 -0.248 0.783 0.129 RESID 347 (R): 0.090 -1.303 0.645 0.876 2.396 -0.107 RESID 348 (N): 7.370 0.046 -4.433 -0.152 -0.533 -0.674 RESID 349 (C): 0.877 -0.455 -0.029 4.297 0.649 0.093 RESID 350 (F): -3.888 -0.048 -0.950 0.031 -0.665 0.219 RESID 351 (I): 0.666 0.147 -1.059 -1.658 1.891 0.367 RESID 352 (Y): -1.077 -0.376 -0.580 ----- 0.139 0.150 RESID 353 (C): 0.821 0.054 -0.660 -0.319 -0.393 0.186 RESID 354 (S): 0.135 0.430 -0.221 0.360 1.865 0.380 RESID 355 (N): -4.586 0.046 0.678 -0.375 0.602 -0.033 RESID 356 (L): -4.466 -0.216 ----- 0.091 -0.736 0.978 RESID 357 (P): ----- 0.317 ----- 0.534 -0.856 ----- RESID 358 (F): ----- -0.007 ----- 0.317 -0.939 0.812 RESID 359 (S): -2.280 -0.210 -0.457 -0.491 -0.004 -0.192 RESID 360 (T): 1.533 -0.374 -0.978 1.413 -0.425 0.104 RESID 361 (A): 4.623 0.198 0.722 ----- 0.420 1.478 RESID 362 (R): 2.617 -0.397 0.499 2.300 -0.551 0.224 RESID 363 (S): -3.385 -0.177 1.684 1.436 -0.848 0.259 RESID 364 (D): -1.198 -0.012 1.147 0.844 0.260 -0.592 RESID 365 (L): -2.677 0.091 1.195 -0.559 -0.398 0.547 RESID 366 (F): 2.080 -0.373 1.241 1.378 0.394 -0.993 RESID 367 (D): 0.020 -0.027 -1.208 -0.433 -0.643 -0.264 RESID 368 (L): 4.364 -0.299 -1.953 0.443 1.177 0.298 RESID 369 (F): -5.654 -0.346 0.538 -0.563 -1.441 -0.129 RESID 370 (G): 4.616 ----- ----- 0.207 ----- -0.414 RESID 371 (P): ----- -0.276 0.343 1.382 0.434 ----- RESID 372 (I): -4.337 -0.308 -1.451 -0.683 -0.664 -1.052 RESID 373 (G): -1.991 ----- -2.293 -0.091 ----- -0.842 RESID 374 (K): -5.576 -0.350 1.600 3.279 1.698 -0.471 RESID 375 (I): 2.721 0.891 -0.586 -2.038 3.632 0.638 RESID 376 (N): -1.981 0.109 0.586 -0.227 -0.638 0.050 RESID 377 (N): -0.536 -0.223 -0.522 -0.178 3.131 -0.479 RESID 378 (A): 2.482 0.299 -0.701 0.618 0.041 0.474 RESID 379 (E): -4.246 -0.074 0.718 -1.198 0.559 -0.521 RESID 380 (L): -0.949 0.003 0.401 0.130 -1.426 0.657 RESID 381 (K): 0.946 0.222 ----- -0.836 1.215 0.325 RESID 382 (P): ----- 0.508 0.074 -0.445 0.630 ----- RESID 383 (Q): -2.055 0.211 ----- -0.572 0.120 0.547 RESID 384 (E): -4.361 0.016 ----- 0.237 0.614 -0.137 RESID 385 (N): 0.315 -0.130 1.171 0.163 -1.130 0.665 RESID 386 (G): -0.250 ----- 0.254 0.607 ----- 0.362 RESID 387 (Q): -0.535 0.115 ----- 0.147 -1.259 -0.025 RESID 388 (P): ----- 0.048 -0.544 0.103 -0.291 ----- RESID 389 (T): -6.728 -0.099 1.441 0.056 1.876 -0.333 RESID 390 (G): 3.832 ----- -1.391 1.488 ----- 0.305 RESID 391 (V): -1.128 0.306 0.548 -0.911 -1.175 0.344 RESID 392 (A): -1.682 -0.075 -0.799 0.118 3.129 0.216 RESID 393 (V): -1.755 -0.211 -0.749 -0.444 -0.777 -0.682 RESID 394 (V): 2.862 -0.575 -1.500 0.262 -1.323 -0.372 RESID 395 (E): 5.093 -0.661 1.313 -1.070 -1.562 -0.052 RESID 396 (Y): 2.932 -0.219 -0.035 2.135 -2.844 0.224 RESID 397 (E): -1.689 0.069 -0.644 -0.109 -0.074 -0.797 RESID 398 (N): -0.207 0.103 0.209 -0.360 -0.536 1.572 RESID 399 (L): 5.062 -0.282 -0.854 0.266 0.663 -0.278 RESID 400 (V): -4.764 0.194 0.349 -1.511 0.240 -0.037 RESID 401 (D): 0.860 0.156 -0.902 -0.420 -1.008 -0.430 RESID 402 (A): 0.826 0.108 0.493 0.868 -0.454 -0.741 RESID 403 (D): -3.430 -0.030 1.241 -0.026 -0.605 0.030 RESID 404 (F): 0.782 0.206 -1.004 -1.517 -0.219 0.190 RESID 405 (C): 2.571 -0.210 -0.683 -0.507 0.055 0.790 RESID 406 (I): -1.174 -0.471 0.593 1.169 0.850 0.047 RESID 407 (Q): -1.184 -0.154 0.803 0.834 0.702 -0.596 RESID 408 (K): -0.935 -0.096 0.264 -0.766 -0.005 0.841 RESID 409 (L): -3.098 0.253 0.190 -1.036 1.804 0.264 RESID 410 (N): 2.268 0.007 2.477 1.241 0.401 -1.070 RESID 411 (N): 8.585 -0.267 1.410 2.978 -1.609 1.222 RESID 412 (Y): -0.731 -0.173 0.233 -0.805 1.570 -0.083 RESID 413 (N): -1.597 -0.305 -1.076 ----- -1.370 -0.606 RESID 414 (Y): 4.051 0.271 0.032 ----- -0.086 0.226 RESID 415 (G): 0.240 ----- 0.501 1.300 ----- -0.015 RESID 416 (G): -3.158 ----- 0.150 0.523 ----- -0.242 RESID 417 (C): -0.260 -0.088 -1.243 0.241 0.900 -0.077 RESID 418 (S): -2.836 -0.242 0.836 -0.684 -1.122 -0.229 RESID 419 (L): 0.454 -0.280 0.830 1.938 -0.760 0.331 RESID 420 (Q): -0.987 0.543 0.588 -1.338 -1.277 -0.270 RESID 421 (I): 3.583 0.031 -1.394 -0.036 -0.381 0.272 RESID 422 (S): -0.447 -0.211 1.171 -0.164 0.621 -0.063 RESID 423 (Y): -2.822 0.132 -0.140 -0.232 -0.719 -0.505 RESID 424 (A): -5.407 0.037 -0.719 -1.122 0.703 0.623 RESID 425 (R): -3.752 0.330 -1.503 -3.276 1.728 0.651 RESID 426 (R): 5.400 0.153 0.200 1.099 2.013 0.535 DATA CS_STAT_INFO N RMS: 3.231 ppm Count: 91 Average Difference: 0.127 +/- 3.246 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 108 Average Difference: 0.007 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 89 Average Difference: 0.031 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 94 Average Difference: -0.161 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 90 Average Difference: -0.120 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 92 Average Difference: -0.067 +/- 0.531 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.554 -0.025 RESID 328 (S): CA 58.118 58.118 57.848 0.270 RESID 328 (S): CB 64.117 64.117 64.633 -0.516 RESID 329 (H): HA 4.654 4.654 4.586 0.068 RESID 329 (H): C 173.744 173.744 174.992 -1.248 RESID 329 (H): CA 56.885 56.885 56.931 -0.046 RESID 329 (H): CB 30.774 30.774 30.444 0.330 RESID 330 (I): N 122.460 122.460 124.578 -2.118 RESID 330 (I): HA 4.082 4.082 4.096 -0.014 RESID 330 (I): C 175.646 175.646 174.908 0.738 RESID 330 (I): CA 61.398 61.398 61.108 0.290 RESID 330 (I): CB 38.970 38.970 39.059 -0.088 RESID 330 (I): H 8.061 8.061 8.048 0.013 RESID 331 (D): N 124.249 124.249 123.873 0.376 RESID 331 (D): HA 4.660 4.660 4.622 0.038 RESID 331 (D): C 176.442 176.442 176.866 -0.424 RESID 331 (D): CA 54.302 54.302 54.581 -0.279 RESID 331 (D): CB 41.269 41.269 39.543 1.726 RESID 331 (D): H 8.410 8.410 7.709 0.701 RESID 332 (E): N 123.804 123.804 120.121 3.683 RESID 332 (E): HA 4.228 4.228 4.116 0.112 RESID 332 (E): C 177.825 177.825 178.127 -0.302 RESID 332 (E): CA 58.320 58.320 58.809 -0.489 RESID 332 (E): CB 30.092 30.092 29.196 0.896 RESID 332 (E): H 8.545 8.545 7.939 0.606 RESID 333 (T): N 116.117 116.117 116.005 0.112 RESID 333 (T): HA 4.011 4.011 4.106 -0.095 RESID 333 (T): C 176.332 176.332 175.582 0.750 RESID 333 (T): CA 65.479 65.479 65.115 0.364 RESID 333 (T): CB 68.808 68.808 68.586 0.222 RESID 333 (T): H 8.226 8.226 8.034 0.192 RESID 334 (A): N 125.189 125.189 122.599 2.590 RESID 334 (A): HA 3.999 3.999 4.184 -0.184 RESID 334 (A): C 180.271 180.271 178.757 1.514 RESID 334 (A): CA 55.469 55.469 54.721 0.748 RESID 334 (A): CB 18.601 18.601 18.225 0.376 RESID 334 (A): H 8.273 8.273 7.838 0.435 RESID 335 (A): N 121.487 121.487 121.097 0.390 RESID 335 (A): HA 3.902 3.902 4.262 -0.360 RESID 335 (A): C 179.157 179.157 179.274 -0.117 RESID 335 (A): CA 55.039 55.039 54.678 0.360 RESID 335 (A): CB 18.180 18.180 18.707 -0.527 RESID 335 (A): H 8.369 8.369 8.080 0.289 RESID 336 (K): N 116.913 116.913 119.714 -2.801 RESID 336 (K): HA 4.131 4.131 4.084 0.047 RESID 336 (K): C 178.777 178.777 178.459 0.318 RESID 336 (K): CA 58.398 58.398 58.383 0.015 RESID 336 (K): CB 32.169 32.169 32.047 0.122 RESID 336 (K): H 8.035 8.035 7.593 0.442 RESID 337 (F): N 118.691 118.691 115.665 3.026 RESID 337 (F): HA 4.337 4.337 4.367 -0.030 RESID 337 (F): C 175.524 175.524 175.860 -0.336 RESID 337 (F): CA 60.902 60.902 60.066 0.836 RESID 337 (F): CB 40.583 40.583 39.427 1.156 RESID 337 (F): H 8.163 8.163 8.405 -0.242 RESID 338 (T): N 100.949 100.949 108.125 -7.176 RESID 338 (T): HA 4.053 4.053 4.371 -0.318 RESID 338 (T): C 174.723 174.723 174.665 0.058 RESID 338 (T): CA 61.710 61.710 62.316 -0.606 RESID 338 (T): CB 70.426 70.426 70.680 -0.254 RESID 338 (T): H 7.441 7.441 7.666 -0.225 RESID 339 (E): N 125.851 125.851 123.134 2.717 RESID 339 (E): HA 4.125 4.125 4.103 0.022 RESID 339 (E): C 177.485 177.485 177.042 0.443 RESID 339 (E): CA 58.023 58.023 57.346 0.677 RESID 339 (E): CB 29.486 29.486 29.812 -0.327 RESID 339 (E): H 7.454 7.454 8.153 -0.699 RESID 340 (G): N 114.957 114.957 113.352 1.605 RESID 340 (G): C 173.236 173.236 174.374 -1.138 RESID 340 (G): CA 46.021 46.021 44.972 1.049 RESID 340 (G): H 9.007 9.007 8.586 0.421 RESID 341 (V): N 117.477 117.477 121.655 -4.178 RESID 341 (V): HA 4.436 4.436 4.075 0.361 RESID 341 (V): C 174.547 174.547 174.637 -0.090 RESID 341 (V): CA 62.563 62.563 62.300 0.263 RESID 341 (V): CB 31.667 31.667 32.471 -0.804 RESID 341 (V): H 7.237 7.237 7.268 -0.031 RESID 342 (N): N 127.142 127.142 121.082 6.060 RESID 342 (N): HA 4.854 4.854 4.762 0.092 RESID 342 (N): CB 42.265 42.265 40.183 2.082 RESID 342 (N): H 8.774 8.774 8.008 0.766 RESID 343 (P): HA 3.986 3.986 4.008 -0.022 RESID 343 (P): C 177.433 177.433 177.218 0.215 RESID 343 (P): CA 61.945 61.945 62.970 -1.025 RESID 343 (P): CB 31.810 31.810 32.071 -0.261 RESID 344 (G): N 104.635 104.635 108.390 -3.755 RESID 344 (G): C 176.810 176.810 174.508 2.302 RESID 344 (G): CA 47.617 47.617 45.108 2.509 RESID 344 (G): H 8.084 8.084 8.082 0.002 RESID 345 (G): N 108.317 108.317 108.271 0.046 RESID 345 (G): C 173.452 173.452 173.839 -0.387 RESID 345 (G): CA 44.413 44.413 43.787 0.626 RESID 345 (G): H 8.933 8.933 8.021 0.912 RESID 346 (D): N 118.647 118.647 119.859 -1.212 RESID 346 (D): HA 4.635 4.635 4.452 0.183 RESID 346 (D): C 174.546 174.546 175.943 -1.397 RESID 346 (D): CA 53.301 53.301 52.617 0.684 RESID 346 (D): CB 42.015 42.015 39.272 2.743 RESID 346 (D): H 8.233 8.233 8.508 -0.275 RESID 347 (R): N 120.155 120.155 121.001 -0.846 RESID 347 (R): HA 1.291 1.291 2.683 -1.392 RESID 347 (R): C 175.352 175.352 174.427 0.925 RESID 347 (R): CA 57.308 57.308 56.310 0.998 RESID 347 (R): CB 30.369 30.369 27.849 2.521 RESID 347 (R): H 7.957 7.957 7.615 0.342 RESID 348 (N): N 122.972 122.972 116.004 6.968 RESID 348 (N): HA 4.597 4.597 4.621 -0.024 RESID 348 (N): C 170.699 170.699 175.452 -4.753 RESID 348 (N): CA 53.554 53.554 53.862 -0.308 RESID 348 (N): CB 38.940 38.940 39.223 -0.283 RESID 348 (N): H 7.257 7.257 7.913 -0.656 RESID 349 (C): N 113.504 113.504 116.383 -2.879 RESID 349 (C): HA 4.193 4.193 4.564 -0.371 RESID 349 (C): C 173.282 173.282 173.055 0.227 RESID 349 (C): CA 63.320 63.320 60.002 3.318 RESID 349 (C): CB 28.119 28.119 27.307 0.812 RESID 349 (C): H 8.547 8.547 8.474 0.073 RESID 350 (F): N 117.559 117.559 121.270 -3.711 RESID 350 (F): HA 5.248 5.248 4.990 0.258 RESID 350 (F): C 174.684 174.684 175.861 -1.177 RESID 350 (F): CA 57.124 57.124 58.788 -1.665 RESID 350 (F): CB 40.153 40.153 39.759 0.394 RESID 350 (F): H 8.412 8.412 8.181 0.231 RESID 351 (I): N 121.862 121.862 121.842 0.020 RESID 351 (I): HA 4.877 4.877 4.677 0.200 RESID 351 (I): C 173.775 173.775 174.853 -1.078 RESID 351 (I): CA 56.862 56.862 58.524 -1.662 RESID 351 (I): CB 40.043 40.043 38.250 1.793 RESID 351 (I): H 9.703 9.703 9.267 0.436 RESID 352 (Y): N 127.422 127.422 128.554 -1.132 RESID 352 (Y): HA 4.729 4.729 5.090 -0.361 RESID 352 (Y): C 173.208 173.208 173.791 -0.583 RESID 352 (Y): CB 41.940 41.940 41.686 0.254 RESID 352 (Y): H 9.395 9.395 9.243 0.152 RESID 353 (C): N 128.796 128.796 128.277 0.519 RESID 353 (C): HA 5.634 5.634 5.567 0.067 RESID 353 (C): C 172.038 172.038 172.668 -0.630 RESID 353 (C): CA 55.862 55.862 56.258 -0.397 RESID 353 (C): CB 29.687 29.687 29.954 -0.268 RESID 353 (C): H 8.709 8.709 8.553 0.156 RESID 354 (S): N 122.219 122.219 122.294 -0.075 RESID 354 (S): HA 5.574 5.574 5.187 0.387 RESID 354 (S): C 173.380 173.380 173.688 -0.308 RESID 354 (S): CA 56.788 56.788 56.336 0.452 RESID 354 (S): CB 67.119 67.119 65.286 1.833 RESID 354 (S): H 9.462 9.462 9.097 0.365 RESID 355 (N): N 114.875 114.875 119.410 -4.535 RESID 355 (N): HA 4.376 4.376 4.354 0.022 RESID 355 (N): C 174.593 174.593 173.892 0.701 RESID 355 (N): CA 53.733 53.733 54.131 -0.398 RESID 355 (N): CB 38.325 38.325 37.688 0.637 RESID 355 (N): H 8.566 8.566 8.590 -0.024 RESID 356 (L): N 115.330 115.330 119.667 -4.337 RESID 356 (L): HA 4.252 4.252 4.493 -0.241 RESID 356 (L): CA 54.227 54.227 54.118 0.109 RESID 356 (L): CB 40.986 40.986 41.739 -0.753 RESID 356 (L): H 8.783 8.783 7.811 0.972 RESID 357 (P): HA 4.462 4.462 4.173 0.289 RESID 357 (P): CA 62.861 62.861 62.353 0.508 RESID 357 (P): CB 31.705 31.705 32.616 -0.911 RESID 358 (F): HA 4.477 4.477 4.422 0.055 RESID 358 (F): CA 58.773 58.773 58.279 0.494 RESID 358 (F): CB 37.249 37.249 37.926 -0.677 RESID 358 (F): H 9.179 9.179 8.316 0.863 RESID 359 (S): N 112.113 112.113 113.621 -1.508 RESID 359 (S): HA 4.322 4.322 4.469 -0.147 RESID 359 (S): C 174.469 174.469 174.946 -0.477 RESID 359 (S): CA 58.445 58.445 58.328 0.117 RESID 359 (S): CB 63.157 63.157 63.181 -0.024 RESID 359 (S): H 7.886 7.886 7.922 -0.036 RESID 360 (T): N 120.161 120.161 119.128 1.033 RESID 360 (T): HA 3.985 3.985 4.357 -0.372 RESID 360 (T): C 172.629 172.629 173.778 -1.149 RESID 360 (T): CA 65.828 65.828 64.623 1.205 RESID 360 (T): CB 69.263 69.263 69.718 -0.455 RESID 360 (T): H 7.578 7.578 7.489 0.089 RESID 361 (A): N 131.908 131.908 127.824 4.084 RESID 361 (A): HA 4.858 4.858 4.650 0.208 RESID 361 (A): C 178.432 178.432 177.806 0.626 RESID 361 (A): CB 21.595 21.595 21.156 0.439 RESID 361 (A): H 9.728 9.728 8.279 1.449 RESID 362 (R): N 123.089 123.089 120.776 2.313 RESID 362 (R): HA 3.742 3.742 4.122 -0.380 RESID 362 (R): C 178.911 178.911 178.199 0.712 RESID 362 (R): CA 61.052 61.052 58.753 2.299 RESID 362 (R): CB 29.222 29.222 29.679 -0.457 RESID 362 (R): H 9.146 9.146 8.904 0.242 RESID 363 (S): N 110.693 110.693 111.906 -1.213 RESID 363 (S): HA 4.245 4.245 4.449 -0.204 RESID 363 (S): C 177.428 177.428 176.007 1.421 RESID 363 (S): CA 61.746 61.746 60.126 1.620 RESID 363 (S): CB 61.841 61.841 62.609 -0.768 RESID 363 (S): H 8.542 8.542 8.245 0.297 RESID 364 (D): N 120.802 120.802 122.548 -1.746 RESID 364 (D): HA 4.506 4.506 4.556 -0.050 RESID 364 (D): C 178.851 178.851 177.761 1.090 RESID 364 (D): CA 57.314 57.314 56.550 0.764 RESID 364 (D): CB 41.201 41.201 41.058 0.143 RESID 364 (D): H 7.324 7.324 7.865 -0.541 RESID 365 (L): N 116.278 116.278 118.893 -2.615 RESID 365 (L): HA 3.986 3.986 3.902 0.084 RESID 365 (L): C 179.427 179.427 178.230 1.197 RESID 365 (L): CA 57.272 57.272 57.782 -0.510 RESID 365 (L): CB 41.145 41.145 41.549 -0.404 RESID 365 (L): H 7.860 7.860 7.304 0.556 RESID 366 (F): N 117.171 117.171 114.972 2.199 RESID 366 (F): HA 3.865 3.865 4.248 -0.383 RESID 366 (F): C 178.806 178.806 177.573 1.233 RESID 366 (F): CA 62.476 62.476 61.025 1.452 RESID 366 (F): CB 38.288 38.288 37.913 0.374 RESID 366 (F): H 7.327 7.327 8.281 -0.954 RESID 367 (D): N 120.564 120.564 120.494 0.070 RESID 367 (D): HA 4.480 4.480 4.515 -0.035 RESID 367 (D): C 176.534 176.534 177.724 -1.190 RESID 367 (D): CA 57.056 57.056 57.463 -0.407 RESID 367 (D): CB 40.638 40.638 41.290 -0.652 RESID 367 (D): H 7.445 7.445 7.742 -0.297 RESID 368 (L): N 119.432 119.432 115.214 4.218 RESID 368 (L): HA 4.025 4.025 4.383 -0.358 RESID 368 (L): C 176.145 176.145 178.014 -1.869 RESID 368 (L): CA 56.873 56.873 56.257 0.616 RESID 368 (L): CB 43.319 43.319 42.514 0.805 RESID 368 (L): H 7.606 7.606 7.369 0.237 RESID 369 (F): N 112.071 112.071 117.793 -5.722 RESID 369 (F): HA 4.232 4.232 4.588 -0.356 RESID 369 (F): C 178.931 178.931 178.372 0.559 RESID 369 (F): CA 59.997 59.997 60.635 -0.638 RESID 369 (F): CB 38.252 38.252 39.775 -1.523 RESID 369 (F): H 8.345 8.345 8.434 -0.089 RESID 370 (G): N 112.888 112.888 108.719 4.169 RESID 370 (G): CA 47.798 47.798 47.493 0.305 RESID 370 (G): H 7.930 7.930 8.267 -0.337 RESID 371 (P): HA 4.303 4.303 4.600 -0.297 RESID 371 (P): C 177.165 177.165 176.767 0.398 RESID 371 (P): CA 64.983 64.983 63.527 1.456 RESID 371 (P): CB 31.938 31.938 31.479 0.459 RESID 372 (I): N 114.504 114.504 117.928 -3.424 RESID 372 (I): HA 3.768 3.768 4.227 -0.459 RESID 372 (I): C 175.350 175.350 177.123 -1.773 RESID 372 (I): CA 61.367 61.367 61.990 -0.624 RESID 372 (I): CB 37.369 37.369 38.405 -1.036 RESID 372 (I): H 6.958 6.958 8.136 -1.178 RESID 373 (G): N 104.318 104.318 105.797 -1.479 RESID 373 (G): C 170.883 170.883 172.363 -1.480 RESID 373 (G): CA 44.944 44.944 45.039 -0.095 RESID 373 (G): H 7.378 7.378 7.587 -0.209 RESID 374 (K): N 117.509 117.509 122.142 -4.633 RESID 374 (K): HA 4.189 4.189 4.442 -0.253 RESID 374 (K): C 176.856 176.856 175.821 1.035 RESID 374 (K): CA 58.072 58.072 55.081 2.991 RESID 374 (K): CB 32.810 32.810 31.831 0.979 RESID 374 (K): H 8.142 8.142 8.563 -0.421 RESID 375 (I): N 128.142 128.142 128.045 0.097 RESID 375 (I): HA 4.034 4.034 3.364 0.670 RESID 375 (I): C 176.114 176.114 176.444 -0.330 RESID 375 (I): CA 60.410 60.410 61.684 -1.274 RESID 375 (I): CB 40.568 40.568 37.474 3.094 RESID 375 (I): H 8.618 8.618 8.351 0.267 RESID 376 (N): N 125.368 125.368 127.842 -2.474 RESID 376 (N): HA 4.741 4.741 4.658 0.083 RESID 376 (N): C 175.240 175.240 174.897 0.343 RESID 376 (N): CA 53.588 53.588 54.477 -0.889 RESID 376 (N): CB 39.260 39.260 39.243 0.017 RESID 376 (N): H 8.887 8.887 8.787 0.100 RESID 377 (N): N 115.475 115.475 114.991 0.484 RESID 377 (N): HA 4.583 4.583 4.792 -0.209 RESID 377 (N): C 171.812 171.812 172.495 -0.683 RESID 377 (N): CA 52.860 52.860 52.836 0.024 RESID 377 (N): CB 45.153 45.153 41.894 3.259 RESID 377 (N): H 7.318 7.318 7.708 -0.390 RESID 378 (A): N 123.304 123.304 120.878 2.426 RESID 378 (A): HA 4.936 4.936 4.647 0.289 RESID 378 (A): C 174.171 174.171 174.885 -0.714 RESID 378 (A): CA 52.279 52.279 51.681 0.598 RESID 378 (A): CB 21.364 21.364 21.271 0.093 RESID 378 (A): H 8.599 8.599 8.137 0.462 RESID 379 (E): N 115.865 115.865 119.544 -3.679 RESID 379 (E): HA 4.703 4.703 4.721 -0.018 RESID 379 (E): C 175.279 175.279 174.196 1.083 RESID 379 (E): CA 53.706 53.706 54.658 -0.952 RESID 379 (E): CB 34.662 34.662 34.084 0.578 RESID 379 (E): H 8.281 8.281 8.763 -0.482 RESID 380 (L): N 121.221 121.221 121.274 -0.053 RESID 380 (L): HA 4.740 4.740 4.693 0.047 RESID 380 (L): C 177.196 177.196 176.523 0.673 RESID 380 (L): CA 53.694 53.694 53.445 0.249 RESID 380 (L): CB 42.181 42.181 43.376 -1.195 RESID 380 (L): H 9.226 9.226 8.540 0.686 RESID 381 (K): N 125.411 125.411 123.971 1.440 RESID 381 (K): HA 4.661 4.661 4.473 0.188 RESID 381 (K): CA 53.835 53.835 54.488 -0.653 RESID 381 (K): CB 34.425 34.425 33.240 1.185 RESID 381 (K): H 8.666 8.666 8.392 0.274 RESID 382 (P): HA 4.892 4.892 4.381 0.511 RESID 382 (P): C 175.862 175.862 175.876 -0.014 RESID 382 (P): CA 62.380 62.380 62.803 -0.423 RESID 382 (P): CB 33.002 33.002 32.383 0.619 RESID 383 (Q): N 116.126 116.126 118.108 -1.982 RESID 383 (Q): HA 4.674 4.674 4.491 0.183 RESID 383 (Q): CA 55.004 55.004 55.416 -0.412 RESID 383 (Q): CB 31.028 31.028 31.096 -0.068 RESID 383 (Q): H 8.730 8.730 8.199 0.531 RESID 384 (E): N 122.808 122.808 125.606 -2.798 RESID 384 (E): HA 4.094 4.094 4.107 -0.013 RESID 384 (E): CA 59.023 59.023 58.785 0.238 RESID 384 (E): CB 30.110 30.110 29.420 0.690 RESID 384 (E): H 8.775 8.775 9.017 -0.242 RESID 385 (N): N 116.384 116.384 116.947 -0.563 RESID 385 (N): HA 4.521 4.521 4.639 -0.118 RESID 385 (N): C 176.919 176.919 176.159 0.760 RESID 385 (N): CA 53.173 53.173 52.586 0.587 RESID 385 (N): CB 37.502 37.502 37.641 -0.139 RESID 385 (N): H 8.669 8.669 7.780 0.889 RESID 386 (G): N 106.569 106.569 107.436 -0.867 RESID 386 (G): C 174.412 174.412 174.476 -0.064 RESID 386 (G): CA 45.845 45.845 45.429 0.416 RESID 386 (G): H 8.202 8.202 7.970 0.232 RESID 387 (Q): N 120.270 120.270 120.331 -0.061 RESID 387 (Q): HA 4.590 4.590 4.733 -0.143 RESID 387 (Q): CA 53.497 53.497 52.454 1.043 RESID 387 (Q): CB 27.754 27.754 29.089 -1.335 RESID 387 (Q): H 7.998 7.998 8.346 -0.348 RESID 388 (P): HA 4.526 4.526 4.471 0.055 RESID 388 (P): C 176.554 176.554 177.179 -0.625 RESID 388 (P): CA 63.055 63.055 62.751 0.304 RESID 388 (P): CB 32.368 32.368 32.685 -0.317 RESID 389 (T): N 108.985 108.985 116.227 -7.242 RESID 389 (T): HA 4.292 4.292 4.361 -0.069 RESID 389 (T): C 177.599 177.599 176.112 1.487 RESID 389 (T): CA 61.723 61.723 62.054 -0.331 RESID 389 (T): CB 71.140 71.140 69.305 1.835 RESID 389 (T): H 8.449 8.449 8.677 -0.228 RESID 390 (G): N 113.310 113.310 109.592 3.718 RESID 390 (G): C 172.086 172.086 173.482 -1.396 RESID 390 (G): CA 46.834 46.834 45.397 1.437 RESID 390 (G): H 9.049 9.049 8.744 0.305 RESID 391 (V): N 119.036 119.036 120.155 -1.119 RESID 391 (V): HA 5.171 5.171 4.893 0.278 RESID 391 (V): C 174.787 174.787 174.215 0.572 RESID 391 (V): CA 60.070 60.070 60.970 -0.900 RESID 391 (V): CB 34.197 34.197 35.311 -1.114 RESID 391 (V): H 7.809 7.809 7.518 0.291 RESID 392 (A): N 126.730 126.730 128.546 -1.816 RESID 392 (A): HA 5.112 5.112 5.226 -0.114 RESID 392 (A): C 174.237 174.237 175.037 -0.800 RESID 392 (A): CA 49.720 49.720 49.578 0.142 RESID 392 (A): CB 25.613 25.613 22.481 3.132 RESID 392 (A): H 9.107 9.107 8.947 0.160 RESID 393 (V): N 117.635 117.635 119.537 -1.902 RESID 393 (V): HA 4.950 4.950 5.196 -0.246 RESID 393 (V): C 174.280 174.280 175.026 -0.746 RESID 393 (V): CA 60.457 60.457 60.842 -0.385 RESID 393 (V): CB 34.420 34.420 35.359 -0.939 RESID 393 (V): H 8.300 8.300 8.986 -0.686 RESID 394 (V): N 126.499 126.499 123.411 3.088 RESID 394 (V): HA 4.213 4.213 4.837 -0.624 RESID 394 (V): C 172.839 172.839 174.411 -1.572 RESID 394 (V): CA 60.812 60.812 60.508 0.305 RESID 394 (V): CB 34.885 34.885 36.264 -1.379 RESID 394 (V): H 8.745 8.745 9.172 -0.427 RESID 395 (E): N 127.182 127.182 121.611 5.571 RESID 395 (E): HA 4.341 4.341 4.710 -0.369 RESID 395 (E): C 175.731 175.731 174.184 1.547 RESID 395 (E): CA 53.829 53.829 55.087 -1.258 RESID 395 (E): CB 32.740 32.740 34.206 -1.466 RESID 395 (E): H 8.859 8.859 8.857 0.002 RESID 396 (Y): N 128.326 128.326 125.152 3.174 RESID 396 (Y): HA 4.678 4.678 5.027 -0.349 RESID 396 (Y): C 175.308 175.308 176.019 -0.711 RESID 396 (Y): CA 59.814 59.814 57.465 2.349 RESID 396 (Y): CB 39.262 39.262 42.820 -3.558 RESID 396 (Y): H 8.447 8.447 8.370 0.077 RESID 397 (E): N 120.666 120.666 123.620 -2.954 RESID 397 (E): HA 4.092 4.092 4.114 -0.022 RESID 397 (E): C 175.741 175.741 175.698 0.043 RESID 397 (E): CA 58.906 58.906 59.308 -0.402 RESID 397 (E): CB 30.293 30.293 30.271 0.022 RESID 397 (E): H 7.903 7.903 8.573 -0.670 RESID 398 (N): N 115.019 115.019 114.887 0.132 RESID 398 (N): HA 5.046 5.046 4.930 0.116 RESID 398 (N): C 175.515 175.515 175.265 0.250 RESID 398 (N): CA 51.740 51.740 52.153 -0.413 RESID 398 (N): CB 40.642 40.642 41.169 -0.527 RESID 398 (N): H 9.397 9.397 7.881 1.516 RESID 399 (L): N 128.010 128.010 123.074 4.936 RESID 399 (L): HA 4.044 4.044 4.313 -0.269 RESID 399 (L): C 177.676 177.676 178.462 -0.786 RESID 399 (L): CA 58.347 58.347 57.984 0.363 RESID 399 (L): CB 42.456 42.456 41.816 0.640 RESID 399 (L): H 8.654 8.654 8.951 -0.297 RESID 400 (V): N 110.788 110.788 115.538 -4.750 RESID 400 (V): HA 4.054 4.054 3.877 0.177 RESID 400 (V): C 177.821 177.821 177.502 0.319 RESID 400 (V): CA 64.440 64.440 65.816 -1.376 RESID 400 (V): CB 31.257 31.257 31.026 0.231 RESID 400 (V): H 7.925 7.925 7.917 0.008 RESID 401 (D): N 122.075 122.075 121.342 0.733 RESID 401 (D): HA 4.432 4.432 4.324 0.108 RESID 401 (D): C 176.801 176.801 177.662 -0.861 RESID 401 (D): CA 56.569 56.569 56.994 -0.425 RESID 401 (D): CB 39.589 39.589 40.671 -1.082 RESID 401 (D): H 7.163 7.163 7.736 -0.573 RESID 402 (A): N 123.673 123.673 122.838 0.835 RESID 402 (A): HA 3.680 3.680 3.544 0.136 RESID 402 (A): C 179.290 179.290 178.836 0.454 RESID 402 (A): CA 55.829 55.829 55.053 0.776 RESID 402 (A): CB 18.024 18.024 18.459 -0.435 RESID 402 (A): H 7.040 7.040 7.792 -0.752 RESID 403 (D): N 115.375 115.375 118.841 -3.466 RESID 403 (D): HA 4.264 4.264 4.365 -0.101 RESID 403 (D): C 179.556 179.556 178.361 1.195 RESID 403 (D): CA 57.170 57.170 57.327 -0.157 RESID 403 (D): CB 40.371 40.371 41.008 -0.637 RESID 403 (D): H 8.143 8.143 8.115 0.028 RESID 404 (F): N 120.618 120.618 119.924 0.694 RESID 404 (F): HA 4.352 4.352 4.147 0.205 RESID 404 (F): C 176.521 176.521 177.621 -1.100 RESID 404 (F): CA 60.078 60.078 61.584 -1.506 RESID 404 (F): CB 38.732 38.732 38.907 -0.175 RESID 404 (F): H 7.969 7.969 7.834 0.135 RESID 405 (C): N 120.485 120.485 118.253 2.232 RESID 405 (C): HA 3.716 3.716 3.909 -0.193 RESID 405 (C): C 176.162 176.162 176.798 -0.636 RESID 405 (C): CA 63.307 63.307 63.587 -0.280 RESID 405 (C): CB 26.159 26.159 26.193 -0.034 RESID 405 (C): H 8.469 8.469 7.978 0.491 RESID 406 (I): N 116.809 116.809 118.400 -1.591 RESID 406 (I): HA 3.320 3.320 3.753 -0.433 RESID 406 (I): C 178.177 178.177 177.681 0.496 RESID 406 (I): CA 65.410 65.410 64.350 1.060 RESID 406 (I): CB 38.091 38.091 37.195 0.896 RESID 406 (I): H 7.326 7.326 7.300 0.026 RESID 407 (Q): N 116.691 116.691 117.936 -1.245 RESID 407 (Q): HA 3.932 3.932 4.098 -0.166 RESID 407 (Q): C 178.126 178.126 177.323 0.803 RESID 407 (Q): CA 58.698 58.698 57.865 0.833 RESID 407 (Q): CB 28.988 28.988 28.328 0.660 RESID 407 (Q): H 7.372 7.372 7.972 -0.600 RESID 408 (K): N 116.463 116.463 117.807 -1.344 RESID 408 (K): HA 4.103 4.103 4.209 -0.106 RESID 408 (K): C 178.435 178.435 178.501 -0.066 RESID 408 (K): CA 57.639 57.639 58.172 -0.533 RESID 408 (K): CB 33.506 33.506 33.475 0.031 RESID 408 (K): H 8.554 8.554 7.770 0.784 RESID 409 (L): N 114.998 114.998 118.601 -3.603 RESID 409 (L): HA 4.525 4.525 4.245 0.280 RESID 409 (L): C 177.486 177.486 177.472 0.014 RESID 409 (L): CA 54.712 54.712 55.894 -1.182 RESID 409 (L): CB 43.404 43.404 41.417 1.987 RESID 409 (L): H 8.490 8.490 8.427 0.063 RESID 410 (N): N 118.029 118.029 117.263 0.766 RESID 410 (N): HA 4.506 4.506 4.471 0.035 RESID 410 (N): C 177.314 177.314 174.866 2.448 RESID 410 (N): CA 56.026 56.026 55.365 0.661 RESID 410 (N): CB 38.405 38.405 38.467 -0.062 RESID 410 (N): H 7.682 7.682 8.749 -1.067 RESID 411 (N): N 122.018 122.018 113.374 8.644 RESID 411 (N): HA 4.445 4.445 4.744 -0.299 RESID 411 (N): C 175.464 175.464 174.440 1.024 RESID 411 (N): CA 55.517 55.517 52.301 3.216 RESID 411 (N): CB 37.801 37.801 39.265 -1.464 RESID 411 (N): H 9.100 9.100 7.766 1.334 RESID 412 (Y): N 122.658 122.658 123.337 -0.679 RESID 412 (Y): HA 4.299 4.299 4.410 -0.111 RESID 412 (Y): C 174.194 174.194 174.387 -0.193 RESID 412 (Y): CA 58.425 58.425 59.395 -0.970 RESID 412 (Y): CB 40.700 40.700 38.904 1.796 RESID 412 (Y): H 8.023 8.023 8.135 -0.112 RESID 413 (N): N 125.649 125.649 127.257 -1.608 RESID 413 (N): HA 4.768 4.768 4.970 -0.202 RESID 413 (N): C 172.571 172.571 173.614 -1.043 RESID 413 (N): CB 38.305 38.305 39.693 -1.387 RESID 413 (N): H 7.752 7.752 8.426 -0.674 RESID 414 (Y): N 129.272 129.272 126.257 3.015 RESID 414 (Y): HA 4.748 4.748 4.459 0.289 RESID 414 (Y): C 175.108 175.108 175.020 0.088 RESID 414 (Y): CB 40.837 40.837 40.699 0.138 RESID 414 (Y): H 8.886 8.886 8.533 0.353 RESID 415 (G): N 115.011 115.011 113.972 1.039 RESID 415 (G): C 175.043 175.043 174.539 0.504 RESID 415 (G): CA 46.805 46.805 45.504 1.301 RESID 415 (G): H 8.537 8.537 8.447 0.090 RESID 416 (G): N 104.798 104.798 108.139 -3.341 RESID 416 (G): C 174.338 174.338 174.681 -0.343 RESID 416 (G): CA 45.058 45.058 44.556 0.502 RESID 416 (G): H 7.790 7.790 8.067 -0.277 RESID 417 (C): N 120.490 120.490 122.699 -2.209 RESID 417 (C): HA 4.484 4.484 4.289 0.195 RESID 417 (C): C 173.147 173.147 175.022 -1.875 RESID 417 (C): CA 58.131 58.131 58.968 -0.837 RESID 417 (C): CB 30.636 30.636 28.324 2.312 RESID 417 (C): H 7.554 7.554 7.835 -0.281 RESID 418 (S): N 117.407 117.407 121.497 -4.090 RESID 418 (S): HA 4.653 4.653 4.634 0.019 RESID 418 (S): C 175.139 175.139 174.164 0.975 RESID 418 (S): CA 57.067 57.067 58.584 -1.516 RESID 418 (S): CB 62.571 62.571 63.438 -0.867 RESID 418 (S): H 8.395 8.395 8.562 -0.167 RESID 419 (L): N 129.091 129.091 127.839 1.252 RESID 419 (L): HA 4.341 4.341 4.445 -0.104 RESID 419 (L): C 177.225 177.225 176.906 0.319 RESID 419 (L): CA 56.258 56.258 54.862 1.396 RESID 419 (L): CB 42.033 42.033 42.396 -0.363 RESID 419 (L): H 9.033 9.033 8.743 0.290 RESID 420 (Q): N 120.940 120.940 122.178 -1.238 RESID 420 (Q): HA 5.014 5.014 4.542 0.472 RESID 420 (Q): C 175.116 175.116 174.690 0.426 RESID 420 (Q): CA 54.237 54.237 54.108 0.129 RESID 420 (Q): CB 29.100 29.100 29.860 -0.760 RESID 420 (Q): H 8.241 8.241 8.663 -0.422 RESID 421 (I): N 126.540 126.540 124.608 1.932 RESID 421 (I): HA 5.344 5.344 5.307 0.037 RESID 421 (I): C 173.854 173.854 175.433 -1.579 RESID 421 (I): CA 59.574 59.574 59.546 0.028 RESID 421 (I): CB 40.541 40.541 41.206 -0.665 RESID 421 (I): H 8.741 8.741 8.534 0.207 RESID 422 (S): N 119.871 119.871 120.431 -0.560 RESID 422 (S): HA 4.529 4.529 4.831 -0.302 RESID 422 (S): C 173.629 173.629 172.701 0.928 RESID 422 (S): CA 56.844 56.844 56.896 -0.052 RESID 422 (S): CB 66.225 66.225 65.611 0.614 RESID 422 (S): H 9.059 9.059 9.130 -0.071 RESID 423 (Y): N 118.624 118.624 121.974 -3.350 RESID 423 (Y): HA 4.907 4.907 4.848 0.059 RESID 423 (Y): C 176.598 176.598 176.976 -0.378 RESID 423 (Y): CA 59.203 59.203 59.585 -0.382 RESID 423 (Y): CB 38.303 38.303 39.141 -0.837 RESID 423 (Y): H 8.199 8.199 8.805 -0.606 RESID 424 (A): N 124.195 124.195 129.366 -5.171 RESID 424 (A): HA 4.544 4.544 4.621 -0.077 RESID 424 (A): C 177.120 177.120 177.905 -0.785 RESID 424 (A): CA 51.836 51.836 52.740 -0.904 RESID 424 (A): CB 20.106 20.106 19.398 0.708 RESID 424 (A): H 9.262 9.262 8.755 0.507 RESID 425 (R): N 122.152 122.152 125.818 -3.666 RESID 425 (R): HA 4.502 4.502 4.187 0.315 RESID 425 (R): C 174.676 174.676 176.141 -1.465 RESID 425 (R): CA 54.885 54.885 58.062 -3.177 RESID 425 (R): CB 32.669 32.669 30.938 1.731 RESID 425 (R): H 9.267 9.267 8.648 0.619 RESID 426 (R): N 126.084 126.084 120.681 5.403 RESID 426 (R): HA 4.658 4.658 4.503 0.155 RESID 426 (R): C 174.748 174.748 174.527 0.221 RESID 426 (R): CA 55.370 55.370 54.320 1.050 RESID 426 (R): CB 31.433 31.433 29.500 1.933 RESID 426 (R): H 8.598 8.598 8.056 0.542 N HA C CA CB H RESID 329 (H): ----- 0.068 -1.248 -0.046 0.330 ----- RESID 330 (I): -2.118 -0.014 0.738 0.290 -0.088 0.013 RESID 331 (D): 0.376 0.038 -0.424 -0.279 1.726 0.701 RESID 332 (E): 3.683 0.112 -0.302 -0.489 0.896 0.606 RESID 333 (T): 0.112 -0.095 0.750 0.364 0.222 0.192 RESID 334 (A): 2.590 -0.184 1.514 0.748 0.376 0.435 RESID 335 (A): 0.390 -0.360 -0.117 0.360 -0.527 0.289 RESID 336 (K): -2.801 0.047 0.318 0.015 0.122 0.442 RESID 337 (F): 3.026 -0.030 -0.336 0.836 1.156 -0.242 RESID 338 (T): -7.176 -0.318 0.058 -0.606 -0.254 -0.225 RESID 339 (E): 2.717 0.022 0.443 0.677 -0.327 -0.699 RESID 340 (G): 1.605 ----- -1.138 1.049 ----- 0.421 RESID 341 (V): -4.178 0.361 -0.090 0.263 -0.804 -0.031 RESID 342 (N): 6.060 0.092 ----- ----- 2.082 0.766 RESID 343 (P): ----- -0.022 0.215 -1.025 -0.261 ----- RESID 344 (G): -3.755 ----- 2.302 2.509 ----- 0.002 RESID 345 (G): 0.046 ----- -0.387 0.626 ----- 0.912 RESID 346 (D): -1.212 0.183 -1.397 0.684 2.743 -0.275 RESID 347 (R): -0.846 -1.392 0.925 0.998 2.521 0.342 RESID 348 (N): 6.968 -0.024 -4.753 -0.308 -0.283 -0.656 RESID 349 (C): -2.879 -0.371 0.227 3.318 0.812 0.073 RESID 350 (F): -3.711 0.258 -1.177 -1.665 0.394 0.231 RESID 351 (I): 0.020 0.200 -1.078 -1.662 1.793 0.436 RESID 352 (Y): -1.132 -0.361 -0.583 ----- 0.254 0.152 RESID 353 (C): 0.519 0.067 -0.630 -0.397 -0.268 0.156 RESID 354 (S): -0.075 0.387 -0.308 0.452 1.833 0.365 RESID 355 (N): -4.535 0.022 0.701 -0.398 0.637 -0.024 RESID 356 (L): -4.337 -0.241 ----- 0.109 -0.753 0.972 RESID 357 (P): ----- 0.289 ----- 0.508 -0.911 ----- RESID 358 (F): ----- 0.055 ----- 0.494 -0.677 0.863 RESID 359 (S): -1.508 -0.147 -0.477 0.117 -0.024 -0.036 RESID 360 (T): 1.033 -0.372 -1.149 1.205 -0.455 0.089 RESID 361 (A): 4.084 0.208 0.626 ----- 0.439 1.449 RESID 362 (R): 2.313 -0.380 0.712 2.299 -0.457 0.242 RESID 363 (S): -1.213 -0.204 1.421 1.620 -0.768 0.297 RESID 364 (D): -1.746 -0.050 1.090 0.764 0.143 -0.541 RESID 365 (L): -2.615 0.084 1.197 -0.510 -0.404 0.556 RESID 366 (F): 2.199 -0.383 1.233 1.452 0.374 -0.954 RESID 367 (D): 0.070 -0.035 -1.190 -0.407 -0.652 -0.297 RESID 368 (L): 4.218 -0.358 -1.869 0.616 0.805 0.237 RESID 369 (F): -5.722 -0.356 0.559 -0.638 -1.523 -0.089 RESID 370 (G): 4.169 ----- ----- 0.305 ----- -0.337 RESID 371 (P): ----- -0.297 0.398 1.456 0.459 ----- RESID 372 (I): -3.424 -0.459 -1.773 -0.624 -1.036 -1.178 RESID 373 (G): -1.479 ----- -1.480 -0.095 ----- -0.209 RESID 374 (K): -4.633 -0.253 1.035 2.991 0.979 -0.421 RESID 375 (I): 0.097 0.670 -0.330 -1.274 3.094 0.267 RESID 376 (N): -2.474 0.083 0.343 -0.889 0.017 0.100 RESID 377 (N): 0.484 -0.209 -0.683 0.024 3.259 -0.390 RESID 378 (A): 2.426 0.289 -0.714 0.598 0.093 0.462 RESID 379 (E): -3.679 -0.018 1.083 -0.952 0.578 -0.482 RESID 380 (L): -0.053 0.047 0.673 0.249 -1.195 0.686 RESID 381 (K): 1.440 0.188 ----- -0.653 1.185 0.274 RESID 382 (P): ----- 0.511 -0.014 -0.423 0.619 ----- RESID 383 (Q): -1.982 0.183 ----- -0.412 -0.068 0.531 RESID 384 (E): -2.798 -0.013 ----- 0.238 0.690 -0.242 RESID 385 (N): -0.563 -0.118 0.760 0.587 -0.139 0.889 RESID 386 (G): -0.867 ----- -0.064 0.416 ----- 0.232 RESID 387 (Q): -0.061 -0.143 ----- 1.043 -1.335 -0.348 RESID 388 (P): ----- 0.055 -0.625 0.304 -0.317 ----- RESID 389 (T): -7.242 -0.069 1.487 -0.331 1.835 -0.228 RESID 390 (G): 3.718 ----- -1.396 1.437 ----- 0.305 RESID 391 (V): -1.119 0.278 0.572 -0.900 -1.114 0.291 RESID 392 (A): -1.816 -0.114 -0.800 0.142 3.132 0.160 RESID 393 (V): -1.902 -0.246 -0.746 -0.385 -0.939 -0.686 RESID 394 (V): 3.088 -0.624 -1.572 0.305 -1.379 -0.427 RESID 395 (E): 5.571 -0.369 1.547 -1.258 -1.466 0.002 RESID 396 (Y): 3.174 -0.349 -0.711 2.349 -3.558 0.077 RESID 397 (E): -2.954 -0.022 0.043 -0.402 0.022 -0.670 RESID 398 (N): 0.132 0.116 0.250 -0.413 -0.527 1.516 RESID 399 (L): 4.936 -0.269 -0.786 0.363 0.640 -0.297 RESID 400 (V): -4.750 0.177 0.319 -1.376 0.231 0.008 RESID 401 (D): 0.733 0.108 -0.861 -0.425 -1.082 -0.573 RESID 402 (A): 0.835 0.136 0.454 0.776 -0.435 -0.752 RESID 403 (D): -3.466 -0.101 1.195 -0.157 -0.637 0.028 RESID 404 (F): 0.694 0.205 -1.100 -1.506 -0.175 0.135 RESID 405 (C): 2.232 -0.193 -0.636 -0.280 -0.034 0.491 RESID 406 (I): -1.591 -0.433 0.496 1.060 0.896 0.026 RESID 407 (Q): -1.245 -0.166 0.803 0.833 0.660 -0.600 RESID 408 (K): -1.344 -0.106 -0.066 -0.533 0.031 0.784 RESID 409 (L): -3.603 0.280 0.014 -1.182 1.987 0.063 RESID 410 (N): 0.766 0.035 2.448 0.661 -0.062 -1.067 RESID 411 (N): 8.644 -0.299 1.024 3.216 -1.464 1.334 RESID 412 (Y): -0.679 -0.111 -0.193 -0.970 1.796 -0.112 RESID 413 (N): -1.608 -0.202 -1.043 ----- -1.387 -0.674 RESID 414 (Y): 3.015 0.289 0.088 ----- 0.138 0.353 RESID 415 (G): 1.039 ----- 0.504 1.301 ----- 0.090 RESID 416 (G): -3.341 ----- -0.343 0.502 ----- -0.277 RESID 417 (C): -2.209 0.195 -1.875 -0.837 2.312 -0.281 RESID 418 (S): -4.090 0.019 0.975 -1.516 -0.867 -0.167 RESID 419 (L): 1.252 -0.104 0.319 1.396 -0.363 0.290 RESID 420 (Q): -1.238 0.472 0.426 0.129 -0.760 -0.422 RESID 421 (I): 1.932 0.037 -1.579 0.028 -0.665 0.207 RESID 422 (S): -0.560 -0.302 0.928 -0.052 0.614 -0.071 RESID 423 (Y): -3.350 0.059 -0.378 -0.382 -0.837 -0.606 RESID 424 (A): -5.171 -0.077 -0.785 -0.904 0.708 0.507 RESID 425 (R): -3.666 0.315 -1.465 -3.177 1.731 0.619 RESID 426 (R): 5.403 0.155 0.221 1.050 1.933 0.542 DATA CS_STAT_INFO N RMS: 3.142 ppm Count: 91 Average Difference: 0.359 +/- 3.139 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 108 Average Difference: 0.003 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 89 Average Difference: 0.081 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 94 Average Difference: -0.167 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.206 ppm Count: 90 Average Difference: -0.195 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 92 Average Difference: -0.075 +/- 0.526 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.276 0.253 RESID 328 (S): CA 58.118 58.118 58.497 -0.379 RESID 328 (S): CB 64.117 64.117 63.053 1.064 RESID 329 (H): HA 4.654 4.654 4.599 0.055 RESID 329 (H): C 173.744 173.744 174.608 -0.864 RESID 329 (H): CA 56.885 56.885 57.093 -0.208 RESID 329 (H): CB 30.774 30.774 30.239 0.535 RESID 330 (I): N 122.460 122.460 123.966 -1.506 RESID 330 (I): HA 4.082 4.082 3.896 0.186 RESID 330 (I): C 175.646 175.646 175.134 0.512 RESID 330 (I): CA 61.398 61.398 61.467 -0.069 RESID 330 (I): CB 38.970 38.970 39.238 -0.268 RESID 330 (I): H 8.061 8.061 7.891 0.170 RESID 331 (D): N 124.249 124.249 119.864 4.385 RESID 331 (D): HA 4.660 4.660 4.748 -0.088 RESID 331 (D): C 176.442 176.442 176.188 0.254 RESID 331 (D): CA 54.302 54.302 54.587 -0.285 RESID 331 (D): CB 41.269 41.269 40.884 0.385 RESID 331 (D): H 8.410 8.410 8.523 -0.113 RESID 332 (E): N 123.804 123.804 120.564 3.240 RESID 332 (E): HA 4.228 4.228 4.211 0.017 RESID 332 (E): C 177.825 177.825 178.355 -0.530 RESID 332 (E): CA 58.320 58.320 58.553 -0.233 RESID 332 (E): CB 30.092 30.092 28.804 1.288 RESID 332 (E): H 8.545 8.545 8.644 -0.099 RESID 333 (T): N 116.117 116.117 114.918 1.199 RESID 333 (T): HA 4.011 4.011 4.192 -0.181 RESID 333 (T): C 176.332 176.332 175.755 0.577 RESID 333 (T): CA 65.479 65.479 64.986 0.493 RESID 333 (T): CB 68.808 68.808 68.537 0.271 RESID 333 (T): H 8.226 8.226 8.221 0.005 RESID 334 (A): N 125.189 125.189 122.825 2.364 RESID 334 (A): HA 3.999 3.999 4.206 -0.207 RESID 334 (A): C 180.271 180.271 178.647 1.624 RESID 334 (A): CA 55.469 55.469 54.884 0.585 RESID 334 (A): CB 18.601 18.601 18.240 0.361 RESID 334 (A): H 8.273 8.273 8.041 0.232 RESID 335 (A): N 121.487 121.487 121.230 0.257 RESID 335 (A): HA 3.902 3.902 4.204 -0.302 RESID 335 (A): C 179.157 179.157 179.435 -0.278 RESID 335 (A): CA 55.039 55.039 54.851 0.188 RESID 335 (A): CB 18.180 18.180 18.521 -0.341 RESID 335 (A): H 8.369 8.369 7.443 0.926 RESID 336 (K): N 116.913 116.913 118.523 -1.610 RESID 336 (K): HA 4.131 4.131 4.049 0.082 RESID 336 (K): C 178.777 178.777 178.223 0.554 RESID 336 (K): CA 58.398 58.398 59.114 -0.716 RESID 336 (K): CB 32.169 32.169 32.403 -0.234 RESID 336 (K): H 8.035 8.035 7.797 0.238 RESID 337 (F): N 118.691 118.691 115.680 3.011 RESID 337 (F): HA 4.337 4.337 4.410 -0.074 RESID 337 (F): C 175.524 175.524 176.071 -0.547 RESID 337 (F): CA 60.902 60.902 59.800 1.102 RESID 337 (F): CB 40.583 40.583 39.654 0.929 RESID 337 (F): H 8.163 8.163 8.220 -0.057 RESID 338 (T): N 100.949 100.949 108.601 -7.652 RESID 338 (T): HA 4.053 4.053 4.350 -0.297 RESID 338 (T): C 174.723 174.723 174.626 0.097 RESID 338 (T): CA 61.710 61.710 62.388 -0.678 RESID 338 (T): CB 70.426 70.426 70.698 -0.272 RESID 338 (T): H 7.441 7.441 7.780 -0.339 RESID 339 (E): N 125.851 125.851 123.366 2.485 RESID 339 (E): HA 4.125 4.125 4.208 -0.083 RESID 339 (E): C 177.485 177.485 177.405 0.080 RESID 339 (E): CA 58.023 58.023 57.108 0.914 RESID 339 (E): CB 29.486 29.486 29.983 -0.497 RESID 339 (E): H 7.454 7.454 8.250 -0.796 RESID 340 (G): N 114.957 114.957 113.685 1.272 RESID 340 (G): C 173.236 173.236 174.190 -0.954 RESID 340 (G): CA 46.021 46.021 45.000 1.021 RESID 340 (G): H 9.007 9.007 8.635 0.372 RESID 341 (V): N 117.477 117.477 121.836 -4.359 RESID 341 (V): HA 4.436 4.436 4.036 0.400 RESID 341 (V): C 174.547 174.547 174.681 -0.134 RESID 341 (V): CA 62.563 62.563 62.554 0.008 RESID 341 (V): CB 31.667 31.667 32.338 -0.671 RESID 341 (V): H 7.237 7.237 7.310 -0.073 RESID 342 (N): N 127.142 127.142 121.548 5.594 RESID 342 (N): HA 4.854 4.854 4.843 0.011 RESID 342 (N): CB 42.265 42.265 40.279 1.986 RESID 342 (N): H 8.774 8.774 8.014 0.760 RESID 343 (P): HA 3.986 3.986 3.799 0.187 RESID 343 (P): C 177.433 177.433 177.573 -0.140 RESID 343 (P): CA 61.945 61.945 63.085 -1.140 RESID 343 (P): CB 31.810 31.810 31.777 0.032 RESID 344 (G): N 104.635 104.635 108.175 -3.540 RESID 344 (G): C 176.810 176.810 174.518 2.292 RESID 344 (G): CA 47.617 47.617 44.775 2.842 RESID 344 (G): H 8.084 8.084 8.268 -0.184 RESID 345 (G): N 108.317 108.317 108.804 -0.487 RESID 345 (G): C 173.452 173.452 172.659 0.793 RESID 345 (G): CA 44.413 44.413 44.095 0.318 RESID 345 (G): H 8.933 8.933 8.016 0.917 RESID 346 (D): N 118.647 118.647 120.561 -1.914 RESID 346 (D): HA 4.635 4.635 4.573 0.062 RESID 346 (D): C 174.546 174.546 175.312 -0.766 RESID 346 (D): CA 53.301 53.301 53.534 -0.233 RESID 346 (D): CB 42.015 42.015 41.609 0.405 RESID 346 (D): H 8.233 8.233 8.163 0.070 RESID 347 (R): N 120.155 120.155 121.110 -0.955 RESID 347 (R): HA 1.291 1.291 2.957 -1.666 RESID 347 (R): C 175.352 175.352 174.975 0.377 RESID 347 (R): CA 57.308 57.308 56.254 1.054 RESID 347 (R): CB 30.369 30.369 27.394 2.975 RESID 347 (R): H 7.957 7.957 7.842 0.115 RESID 348 (N): N 122.972 122.972 116.392 6.580 RESID 348 (N): HA 4.597 4.597 4.627 -0.030 RESID 348 (N): C 170.699 170.699 175.859 -5.160 RESID 348 (N): CA 53.554 53.554 55.310 -1.756 RESID 348 (N): CB 38.940 38.940 39.179 -0.239 RESID 348 (N): H 7.257 7.257 7.999 -0.742 RESID 349 (C): N 113.504 113.504 112.962 0.542 RESID 349 (C): HA 4.193 4.193 4.499 -0.306 RESID 349 (C): C 173.282 173.282 172.867 0.415 RESID 349 (C): CA 63.320 63.320 60.024 3.296 RESID 349 (C): CB 28.119 28.119 28.052 0.067 RESID 349 (C): H 8.547 8.547 8.795 -0.248 RESID 350 (F): N 117.559 117.559 119.742 -2.183 RESID 350 (F): HA 5.248 5.248 5.293 -0.045 RESID 350 (F): C 174.684 174.684 175.870 -1.186 RESID 350 (F): CA 57.124 57.124 58.070 -0.946 RESID 350 (F): CB 40.153 40.153 40.539 -0.386 RESID 350 (F): H 8.412 8.412 8.297 0.115 RESID 351 (I): N 121.862 121.862 121.087 0.775 RESID 351 (I): HA 4.877 4.877 4.674 0.203 RESID 351 (I): C 173.775 173.775 174.735 -0.960 RESID 351 (I): CA 56.862 56.862 58.427 -1.565 RESID 351 (I): CB 40.043 40.043 38.644 1.399 RESID 351 (I): H 9.703 9.703 9.330 0.373 RESID 352 (Y): N 127.422 127.422 127.976 -0.554 RESID 352 (Y): HA 4.729 4.729 5.023 -0.294 RESID 352 (Y): C 173.208 173.208 173.956 -0.748 RESID 352 (Y): CB 41.940 41.940 41.677 0.263 RESID 352 (Y): H 9.395 9.395 9.277 0.118 RESID 353 (C): N 128.796 128.796 127.900 0.896 RESID 353 (C): HA 5.634 5.634 5.577 0.057 RESID 353 (C): C 172.038 172.038 172.695 -0.657 RESID 353 (C): CA 55.862 55.862 56.209 -0.347 RESID 353 (C): CB 29.687 29.687 30.038 -0.351 RESID 353 (C): H 8.709 8.709 8.514 0.195 RESID 354 (S): N 122.219 122.219 122.024 0.195 RESID 354 (S): HA 5.574 5.574 5.114 0.460 RESID 354 (S): C 173.380 173.380 173.713 -0.333 RESID 354 (S): CA 56.788 56.788 56.416 0.372 RESID 354 (S): CB 67.119 67.119 65.232 1.887 RESID 354 (S): H 9.462 9.462 9.061 0.401 RESID 355 (N): N 114.875 114.875 119.480 -4.605 RESID 355 (N): HA 4.376 4.376 4.427 -0.051 RESID 355 (N): C 174.593 174.593 174.549 0.044 RESID 355 (N): CA 53.733 53.733 54.258 -0.525 RESID 355 (N): CB 38.325 38.325 37.927 0.398 RESID 355 (N): H 8.566 8.566 8.671 -0.105 RESID 356 (L): N 115.330 115.330 120.398 -5.068 RESID 356 (L): HA 4.252 4.252 4.554 -0.302 RESID 356 (L): CA 54.227 54.227 53.826 0.401 RESID 356 (L): CB 40.986 40.986 41.606 -0.620 RESID 356 (L): H 8.783 8.783 7.899 0.884 RESID 357 (P): HA 4.462 4.462 4.212 0.250 RESID 357 (P): CA 62.861 62.861 62.414 0.447 RESID 357 (P): CB 31.705 31.705 32.871 -1.166 RESID 358 (F): HA 4.477 4.477 4.483 -0.006 RESID 358 (F): CA 58.773 58.773 58.308 0.465 RESID 358 (F): CB 37.249 37.249 38.136 -0.887 RESID 358 (F): H 9.179 9.179 8.003 1.176 RESID 359 (S): N 112.113 112.113 114.061 -1.948 RESID 359 (S): HA 4.322 4.322 4.503 -0.181 RESID 359 (S): C 174.469 174.469 174.859 -0.390 RESID 359 (S): CA 58.445 58.445 58.848 -0.403 RESID 359 (S): CB 63.157 63.157 63.142 0.015 RESID 359 (S): H 7.886 7.886 8.132 -0.246 RESID 360 (T): N 120.161 120.161 118.316 1.845 RESID 360 (T): HA 3.985 3.985 4.358 -0.373 RESID 360 (T): C 172.629 172.629 173.389 -0.760 RESID 360 (T): CA 65.828 65.828 64.559 1.269 RESID 360 (T): CB 69.263 69.263 69.718 -0.455 RESID 360 (T): H 7.578 7.578 7.506 0.072 RESID 361 (A): N 131.908 131.908 127.596 4.312 RESID 361 (A): HA 4.858 4.858 4.772 0.086 RESID 361 (A): C 178.432 178.432 177.961 0.471 RESID 361 (A): CB 21.595 21.595 21.423 0.172 RESID 361 (A): H 9.728 9.728 8.236 1.492 RESID 362 (R): N 123.089 123.089 120.119 2.970 RESID 362 (R): HA 3.742 3.742 4.099 -0.357 RESID 362 (R): C 178.911 178.911 178.099 0.812 RESID 362 (R): CA 61.052 61.052 59.360 1.692 RESID 362 (R): CB 29.222 29.222 30.100 -0.878 RESID 362 (R): H 9.146 9.146 8.955 0.191 RESID 363 (S): N 110.693 110.693 113.740 -3.047 RESID 363 (S): HA 4.245 4.245 4.385 -0.140 RESID 363 (S): C 177.428 177.428 175.669 1.759 RESID 363 (S): CA 61.746 61.746 60.969 0.777 RESID 363 (S): CB 61.841 61.841 62.555 -0.714 RESID 363 (S): H 8.542 8.542 8.291 0.251 RESID 364 (D): N 120.802 120.802 121.321 -0.519 RESID 364 (D): HA 4.506 4.506 4.620 -0.114 RESID 364 (D): C 178.851 178.851 177.885 0.966 RESID 364 (D): CA 57.314 57.314 56.451 0.863 RESID 364 (D): CB 41.201 41.201 41.270 -0.069 RESID 364 (D): H 7.324 7.324 7.855 -0.531 RESID 365 (L): N 116.278 116.278 119.380 -3.102 RESID 365 (L): HA 3.986 3.986 3.917 0.069 RESID 365 (L): C 179.427 179.427 178.364 1.063 RESID 365 (L): CA 57.272 57.272 57.792 -0.520 RESID 365 (L): CB 41.145 41.145 41.662 -0.517 RESID 365 (L): H 7.860 7.860 7.605 0.255 RESID 366 (F): N 117.171 117.171 114.194 2.977 RESID 366 (F): HA 3.865 3.865 4.268 -0.403 RESID 366 (F): C 178.806 178.806 177.225 1.581 RESID 366 (F): CA 62.476 62.476 60.558 1.918 RESID 366 (F): CB 38.288 38.288 37.769 0.519 RESID 366 (F): H 7.327 7.327 8.399 -1.072 RESID 367 (D): N 120.564 120.564 120.253 0.311 RESID 367 (D): HA 4.480 4.480 4.554 -0.074 RESID 367 (D): C 176.534 176.534 177.575 -1.041 RESID 367 (D): CA 57.056 57.056 57.467 -0.410 RESID 367 (D): CB 40.638 40.638 41.287 -0.649 RESID 367 (D): H 7.445 7.445 7.587 -0.142 RESID 368 (L): N 119.432 119.432 114.901 4.531 RESID 368 (L): HA 4.025 4.025 4.437 -0.412 RESID 368 (L): C 176.145 176.145 178.053 -1.908 RESID 368 (L): CA 56.873 56.873 56.034 0.839 RESID 368 (L): CB 43.319 43.319 42.536 0.783 RESID 368 (L): H 7.606 7.606 7.442 0.164 RESID 369 (F): N 112.071 112.071 118.178 -6.107 RESID 369 (F): HA 4.232 4.232 4.629 -0.397 RESID 369 (F): C 178.931 178.931 178.403 0.528 RESID 369 (F): CA 59.997 59.997 60.413 -0.416 RESID 369 (F): CB 38.252 38.252 39.742 -1.490 RESID 369 (F): H 8.345 8.345 8.475 -0.130 RESID 370 (G): N 112.888 112.888 108.292 4.596 RESID 370 (G): CA 47.798 47.798 47.304 0.494 RESID 370 (G): H 7.930 7.930 8.464 -0.534 RESID 371 (P): HA 4.303 4.303 4.564 -0.261 RESID 371 (P): C 177.165 177.165 176.706 0.459 RESID 371 (P): CA 64.983 64.983 63.606 1.377 RESID 371 (P): CB 31.938 31.938 31.453 0.484 RESID 372 (I): N 114.504 114.504 117.403 -2.899 RESID 372 (I): HA 3.768 3.768 4.211 -0.443 RESID 372 (I): C 175.350 175.350 177.108 -1.758 RESID 372 (I): CA 61.367 61.367 61.884 -0.517 RESID 372 (I): CB 37.369 37.369 38.478 -1.109 RESID 372 (I): H 6.958 6.958 8.135 -1.177 RESID 373 (G): N 104.318 104.318 106.586 -2.268 RESID 373 (G): C 170.883 170.883 172.417 -1.534 RESID 373 (G): CA 44.944 44.944 45.297 -0.353 RESID 373 (G): H 7.378 7.378 7.548 -0.170 RESID 374 (K): N 117.509 117.509 122.865 -5.356 RESID 374 (K): HA 4.189 4.189 4.643 -0.454 RESID 374 (K): C 176.856 176.856 175.814 1.042 RESID 374 (K): CA 58.072 58.072 55.005 3.067 RESID 374 (K): CB 32.810 32.810 32.492 0.318 RESID 374 (K): H 8.142 8.142 8.437 -0.295 RESID 375 (I): N 128.142 128.142 127.820 0.322 RESID 375 (I): HA 4.034 4.034 3.465 0.569 RESID 375 (I): C 176.114 176.114 176.470 -0.356 RESID 375 (I): CA 60.410 60.410 61.648 -1.238 RESID 375 (I): CB 40.568 40.568 37.558 3.010 RESID 375 (I): H 8.618 8.618 8.438 0.180 RESID 376 (N): N 125.368 125.368 127.902 -2.534 RESID 376 (N): HA 4.741 4.741 4.651 0.090 RESID 376 (N): C 175.240 175.240 175.048 0.192 RESID 376 (N): CA 53.588 53.588 54.727 -1.139 RESID 376 (N): CB 39.260 39.260 39.182 0.078 RESID 376 (N): H 8.887 8.887 8.812 0.075 RESID 377 (N): N 115.475 115.475 114.868 0.607 RESID 377 (N): HA 4.583 4.583 4.836 -0.253 RESID 377 (N): C 171.812 171.812 172.516 -0.704 RESID 377 (N): CA 52.860 52.860 52.702 0.158 RESID 377 (N): CB 45.153 45.153 41.934 3.219 RESID 377 (N): H 7.318 7.318 7.745 -0.427 RESID 378 (A): N 123.304 123.304 120.968 2.336 RESID 378 (A): HA 4.936 4.936 4.737 0.199 RESID 378 (A): C 174.171 174.171 174.710 -0.539 RESID 378 (A): CA 52.279 52.279 51.622 0.657 RESID 378 (A): CB 21.364 21.364 21.434 -0.070 RESID 378 (A): H 8.599 8.599 8.175 0.424 RESID 379 (E): N 115.865 115.865 118.599 -2.734 RESID 379 (E): HA 4.703 4.703 4.665 0.038 RESID 379 (E): C 175.279 175.279 174.340 0.939 RESID 379 (E): CA 53.706 53.706 54.929 -1.223 RESID 379 (E): CB 34.662 34.662 34.556 0.106 RESID 379 (E): H 8.281 8.281 8.633 -0.352 RESID 380 (L): N 121.221 121.221 121.406 -0.185 RESID 380 (L): HA 4.740 4.740 4.750 -0.010 RESID 380 (L): C 177.196 177.196 176.550 0.646 RESID 380 (L): CA 53.694 53.694 53.401 0.292 RESID 380 (L): CB 42.181 42.181 43.332 -1.151 RESID 380 (L): H 9.226 9.226 8.536 0.690 RESID 381 (K): N 125.411 125.411 124.440 0.971 RESID 381 (K): HA 4.661 4.661 4.501 0.160 RESID 381 (K): CA 53.835 53.835 54.315 -0.480 RESID 381 (K): CB 34.425 34.425 33.434 0.991 RESID 381 (K): H 8.666 8.666 8.457 0.209 RESID 382 (P): HA 4.892 4.892 4.353 0.539 RESID 382 (P): C 175.862 175.862 175.699 0.163 RESID 382 (P): CA 62.380 62.380 62.849 -0.469 RESID 382 (P): CB 33.002 33.002 32.334 0.668 RESID 383 (Q): N 116.126 116.126 118.896 -2.770 RESID 383 (Q): HA 4.674 4.674 4.487 0.187 RESID 383 (Q): CA 55.004 55.004 55.749 -0.745 RESID 383 (Q): CB 31.028 31.028 30.862 0.166 RESID 383 (Q): H 8.730 8.730 8.202 0.528 RESID 384 (E): N 122.808 122.808 126.976 -4.168 RESID 384 (E): HA 4.094 4.094 4.096 -0.002 RESID 384 (E): CA 59.023 59.023 58.412 0.611 RESID 384 (E): CB 30.110 30.110 29.387 0.723 RESID 384 (E): H 8.775 8.775 8.984 -0.209 RESID 385 (N): N 116.384 116.384 116.792 -0.408 RESID 385 (N): HA 4.521 4.521 4.599 -0.078 RESID 385 (N): C 176.919 176.919 176.036 0.883 RESID 385 (N): CA 53.173 53.173 53.224 -0.051 RESID 385 (N): CB 37.502 37.502 38.559 -1.057 RESID 385 (N): H 8.669 8.669 8.014 0.655 RESID 386 (G): N 106.569 106.569 105.886 0.683 RESID 386 (G): C 174.412 174.412 173.931 0.481 RESID 386 (G): CA 45.845 45.845 45.220 0.625 RESID 386 (G): H 8.202 8.202 7.724 0.478 RESID 387 (Q): N 120.270 120.270 119.034 1.236 RESID 387 (Q): HA 4.590 4.590 4.636 -0.046 RESID 387 (Q): CA 53.497 53.497 52.246 1.251 RESID 387 (Q): CB 27.754 27.754 30.963 -3.209 RESID 387 (Q): H 7.998 7.998 7.861 0.137 RESID 388 (P): HA 4.526 4.526 4.435 0.091 RESID 388 (P): C 176.554 176.554 177.022 -0.468 RESID 388 (P): CA 63.055 63.055 62.641 0.414 RESID 388 (P): CB 32.368 32.368 32.678 -0.310 RESID 389 (T): N 108.985 108.985 114.517 -5.532 RESID 389 (T): HA 4.292 4.292 4.301 -0.009 RESID 389 (T): C 177.599 177.599 176.168 1.431 RESID 389 (T): CA 61.723 61.723 62.470 -0.747 RESID 389 (T): CB 71.140 71.140 69.243 1.897 RESID 389 (T): H 8.449 8.449 8.369 0.080 RESID 390 (G): N 113.310 113.310 109.635 3.675 RESID 390 (G): C 172.086 172.086 173.412 -1.326 RESID 390 (G): CA 46.834 46.834 45.430 1.404 RESID 390 (G): H 9.049 9.049 8.774 0.275 RESID 391 (V): N 119.036 119.036 120.046 -1.010 RESID 391 (V): HA 5.171 5.171 4.853 0.318 RESID 391 (V): C 174.787 174.787 174.203 0.584 RESID 391 (V): CA 60.070 60.070 60.907 -0.837 RESID 391 (V): CB 34.197 34.197 35.397 -1.200 RESID 391 (V): H 7.809 7.809 7.639 0.170 RESID 392 (A): N 126.730 126.730 128.301 -1.571 RESID 392 (A): HA 5.112 5.112 5.261 -0.149 RESID 392 (A): C 174.237 174.237 175.068 -0.831 RESID 392 (A): CA 49.720 49.720 49.519 0.201 RESID 392 (A): CB 25.613 25.613 22.416 3.197 RESID 392 (A): H 9.107 9.107 8.891 0.216 RESID 393 (V): N 117.635 117.635 119.572 -1.937 RESID 393 (V): HA 4.950 4.950 5.124 -0.174 RESID 393 (V): C 174.280 174.280 174.902 -0.622 RESID 393 (V): CA 60.457 60.457 60.888 -0.431 RESID 393 (V): CB 34.420 34.420 35.404 -0.984 RESID 393 (V): H 8.300 8.300 9.003 -0.703 RESID 394 (V): N 126.499 126.499 124.088 2.411 RESID 394 (V): HA 4.213 4.213 4.750 -0.537 RESID 394 (V): C 172.839 172.839 174.286 -1.447 RESID 394 (V): CA 60.812 60.812 60.657 0.155 RESID 394 (V): CB 34.885 34.885 36.087 -1.202 RESID 394 (V): H 8.745 8.745 9.131 -0.386 RESID 395 (E): N 127.182 127.182 122.859 4.323 RESID 395 (E): HA 4.341 4.341 4.977 -0.636 RESID 395 (E): C 175.731 175.731 174.472 1.259 RESID 395 (E): CA 53.829 53.829 54.281 -0.452 RESID 395 (E): CB 32.740 32.740 34.329 -1.589 RESID 395 (E): H 8.859 8.859 8.916 -0.057 RESID 396 (Y): N 128.326 128.326 125.189 3.137 RESID 396 (Y): HA 4.678 4.678 4.929 -0.251 RESID 396 (Y): C 175.308 175.308 175.441 -0.133 RESID 396 (Y): CA 59.814 59.814 57.711 2.103 RESID 396 (Y): CB 39.262 39.262 41.920 -2.658 RESID 396 (Y): H 8.447 8.447 8.262 0.185 RESID 397 (E): N 120.666 120.666 124.120 -3.454 RESID 397 (E): HA 4.092 4.092 4.126 -0.034 RESID 397 (E): C 175.741 175.741 176.091 -0.350 RESID 397 (E): CA 58.906 58.906 58.845 0.061 RESID 397 (E): CB 30.293 30.293 30.435 -0.142 RESID 397 (E): H 7.903 7.903 8.875 -0.972 RESID 398 (N): N 115.019 115.019 112.895 2.124 RESID 398 (N): HA 5.046 5.046 4.807 0.239 RESID 398 (N): C 175.515 175.515 174.739 0.776 RESID 398 (N): CA 51.740 51.740 52.010 -0.270 RESID 398 (N): CB 40.642 40.642 40.461 0.181 RESID 398 (N): H 9.397 9.397 7.733 1.664 RESID 399 (L): N 128.010 128.010 120.215 7.795 RESID 399 (L): HA 4.044 4.044 4.405 -0.361 RESID 399 (L): C 177.676 177.676 177.716 -0.040 RESID 399 (L): CA 58.347 58.347 57.075 1.272 RESID 399 (L): CB 42.456 42.456 42.126 0.331 RESID 399 (L): H 8.654 8.654 8.543 0.111 RESID 400 (V): N 110.788 110.788 117.202 -6.414 RESID 400 (V): HA 4.054 4.054 3.750 0.304 RESID 400 (V): C 177.821 177.821 177.246 0.575 RESID 400 (V): CA 64.440 64.440 65.691 -1.251 RESID 400 (V): CB 31.257 31.257 31.185 0.072 RESID 400 (V): H 7.925 7.925 7.726 0.199 RESID 401 (D): N 122.075 122.075 120.596 1.479 RESID 401 (D): HA 4.432 4.432 4.218 0.214 RESID 401 (D): C 176.801 176.801 177.604 -0.803 RESID 401 (D): CA 56.569 56.569 56.614 -0.045 RESID 401 (D): CB 39.589 39.589 40.074 -0.485 RESID 401 (D): H 7.163 7.163 8.922 -1.759 RESID 402 (A): N 123.673 123.673 122.421 1.252 RESID 402 (A): HA 3.680 3.680 3.625 0.055 RESID 402 (A): C 179.290 179.290 179.310 -0.020 RESID 402 (A): CA 55.829 55.829 54.797 1.032 RESID 402 (A): CB 18.024 18.024 18.471 -0.447 RESID 402 (A): H 7.040 7.040 7.274 -0.234 RESID 403 (D): N 115.375 115.375 120.213 -4.838 RESID 403 (D): HA 4.264 4.264 4.513 -0.249 RESID 403 (D): C 179.556 179.556 178.368 1.188 RESID 403 (D): CA 57.170 57.170 57.221 -0.051 RESID 403 (D): CB 40.371 40.371 40.888 -0.517 RESID 403 (D): H 8.143 8.143 8.070 0.073 RESID 404 (F): N 120.618 120.618 119.090 1.528 RESID 404 (F): HA 4.352 4.352 4.171 0.181 RESID 404 (F): C 176.521 176.521 177.663 -1.142 RESID 404 (F): CA 60.078 60.078 61.613 -1.535 RESID 404 (F): CB 38.732 38.732 38.834 -0.102 RESID 404 (F): H 7.969 7.969 8.293 -0.324 RESID 405 (C): N 120.485 120.485 117.676 2.809 RESID 405 (C): HA 3.716 3.716 4.003 -0.287 RESID 405 (C): C 176.162 176.162 176.720 -0.558 RESID 405 (C): CA 63.307 63.307 63.611 -0.304 RESID 405 (C): CB 26.159 26.159 26.395 -0.236 RESID 405 (C): H 8.469 8.469 7.863 0.606 RESID 406 (I): N 116.809 116.809 118.873 -2.064 RESID 406 (I): HA 3.320 3.320 3.831 -0.511 RESID 406 (I): C 178.177 178.177 178.078 0.099 RESID 406 (I): CA 65.410 65.410 64.193 1.217 RESID 406 (I): CB 38.091 38.091 37.135 0.956 RESID 406 (I): H 7.326 7.326 7.507 -0.181 RESID 407 (Q): N 116.691 116.691 118.684 -1.993 RESID 407 (Q): HA 3.932 3.932 4.055 -0.123 RESID 407 (Q): C 178.126 178.126 177.657 0.469 RESID 407 (Q): CA 58.698 58.698 57.957 0.741 RESID 407 (Q): CB 28.988 28.988 28.140 0.849 RESID 407 (Q): H 7.372 7.372 8.157 -0.785 RESID 408 (K): N 116.463 116.463 118.330 -1.867 RESID 408 (K): HA 4.103 4.103 4.268 -0.165 RESID 408 (K): C 178.435 178.435 178.699 -0.264 RESID 408 (K): CA 57.639 57.639 57.938 -0.299 RESID 408 (K): CB 33.506 33.506 33.248 0.258 RESID 408 (K): H 8.554 8.554 7.917 0.637 RESID 409 (L): N 114.998 114.998 118.968 -3.970 RESID 409 (L): HA 4.525 4.525 4.256 0.269 RESID 409 (L): C 177.486 177.486 177.613 -0.127 RESID 409 (L): CA 54.712 54.712 55.992 -1.280 RESID 409 (L): CB 43.404 43.404 40.822 2.582 RESID 409 (L): H 8.490 8.490 8.380 0.110 RESID 410 (N): N 118.029 118.029 117.564 0.465 RESID 410 (N): HA 4.506 4.506 4.499 0.007 RESID 410 (N): C 177.314 177.314 174.960 2.354 RESID 410 (N): CA 56.026 56.026 55.449 0.577 RESID 410 (N): CB 38.405 38.405 38.605 -0.200 RESID 410 (N): H 7.682 7.682 8.482 -0.800 RESID 411 (N): N 122.018 122.018 114.450 7.568 RESID 411 (N): HA 4.445 4.445 4.755 -0.310 RESID 411 (N): C 175.464 175.464 174.905 0.559 RESID 411 (N): CA 55.517 55.517 52.158 3.359 RESID 411 (N): CB 37.801 37.801 39.673 -1.872 RESID 411 (N): H 9.100 9.100 7.592 1.508 RESID 412 (Y): N 122.658 122.658 123.232 -0.574 RESID 412 (Y): HA 4.299 4.299 4.410 -0.111 RESID 412 (Y): C 174.194 174.194 174.468 -0.274 RESID 412 (Y): CA 58.425 58.425 59.442 -1.017 RESID 412 (Y): CB 40.700 40.700 39.164 1.536 RESID 412 (Y): H 8.023 8.023 8.098 -0.075 RESID 413 (N): N 125.649 125.649 126.437 -0.788 RESID 413 (N): HA 4.768 4.768 5.259 -0.491 RESID 413 (N): C 172.571 172.571 173.781 -1.210 RESID 413 (N): CB 38.305 38.305 39.896 -1.591 RESID 413 (N): H 7.752 7.752 8.281 -0.529 RESID 414 (Y): N 129.272 129.272 124.832 4.440 RESID 414 (Y): HA 4.748 4.748 4.597 0.151 RESID 414 (Y): C 175.108 175.108 174.976 0.132 RESID 414 (Y): CB 40.837 40.837 40.955 -0.118 RESID 414 (Y): H 8.886 8.886 8.602 0.284 RESID 415 (G): N 115.011 115.011 115.702 -0.691 RESID 415 (G): C 175.043 175.043 175.540 -0.497 RESID 415 (G): CA 46.805 46.805 45.110 1.695 RESID 415 (G): H 8.537 8.537 8.441 0.096 RESID 416 (G): N 104.798 104.798 106.531 -1.733 RESID 416 (G): C 174.338 174.338 174.237 0.101 RESID 416 (G): CA 45.058 45.058 44.797 0.261 RESID 416 (G): H 7.790 7.790 8.252 -0.462 RESID 417 (C): N 120.490 120.490 119.530 0.960 RESID 417 (C): HA 4.484 4.484 4.914 -0.430 RESID 417 (C): C 173.147 173.147 174.390 -1.243 RESID 417 (C): CA 58.131 58.131 57.926 0.205 RESID 417 (C): CB 30.636 30.636 30.439 0.197 RESID 417 (C): H 7.554 7.554 7.772 -0.218 RESID 418 (S): N 117.407 117.407 115.498 1.909 RESID 418 (S): HA 4.653 4.653 5.088 -0.435 RESID 418 (S): C 175.139 175.139 173.705 1.434 RESID 418 (S): CA 57.067 57.067 57.621 -0.554 RESID 418 (S): CB 62.571 62.571 64.413 -1.842 RESID 418 (S): H 8.395 8.395 8.204 0.191 RESID 419 (L): N 129.091 129.091 125.258 3.833 RESID 419 (L): HA 4.341 4.341 4.689 -0.348 RESID 419 (L): C 177.225 177.225 176.348 0.877 RESID 419 (L): CA 56.258 56.258 53.992 2.266 RESID 419 (L): CB 42.033 42.033 43.315 -1.282 RESID 419 (L): H 9.033 9.033 8.618 0.415 RESID 420 (Q): N 120.940 120.940 120.602 0.338 RESID 420 (Q): HA 5.014 5.014 4.591 0.423 RESID 420 (Q): C 175.116 175.116 174.592 0.524 RESID 420 (Q): CA 54.237 54.237 55.031 -0.793 RESID 420 (Q): CB 29.100 29.100 31.121 -2.021 RESID 420 (Q): H 8.241 8.241 8.590 -0.349 RESID 421 (I): N 126.540 126.540 122.300 4.240 RESID 421 (I): HA 5.344 5.344 5.358 -0.014 RESID 421 (I): C 173.854 173.854 175.470 -1.616 RESID 421 (I): CA 59.574 59.574 59.869 -0.295 RESID 421 (I): CB 40.541 40.541 40.891 -0.350 RESID 421 (I): H 8.741 8.741 8.535 0.206 RESID 422 (S): N 119.871 119.871 120.104 -0.233 RESID 422 (S): HA 4.529 4.529 4.897 -0.368 RESID 422 (S): C 173.629 173.629 172.766 0.863 RESID 422 (S): CA 56.844 56.844 56.741 0.103 RESID 422 (S): CB 66.225 66.225 65.348 0.877 RESID 422 (S): H 9.059 9.059 9.008 0.051 RESID 423 (Y): N 118.624 118.624 121.232 -2.608 RESID 423 (Y): HA 4.907 4.907 4.897 0.010 RESID 423 (Y): C 176.598 176.598 176.363 0.235 RESID 423 (Y): CA 59.203 59.203 59.638 -0.435 RESID 423 (Y): CB 38.303 38.303 39.356 -1.053 RESID 423 (Y): H 8.199 8.199 8.875 -0.676 RESID 424 (A): N 124.195 124.195 129.283 -5.088 RESID 424 (A): HA 4.544 4.544 4.781 -0.237 RESID 424 (A): C 177.120 177.120 176.995 0.125 RESID 424 (A): CA 51.836 51.836 51.867 -0.031 RESID 424 (A): CB 20.106 20.106 19.405 0.701 RESID 424 (A): H 9.262 9.262 8.534 0.728 RESID 425 (R): N 122.152 122.152 125.770 -3.618 RESID 425 (R): HA 4.502 4.502 4.157 0.345 RESID 425 (R): C 174.676 174.676 176.310 -1.634 RESID 425 (R): CA 54.885 54.885 58.498 -3.613 RESID 425 (R): CB 32.669 32.669 30.851 1.819 RESID 425 (R): H 9.267 9.267 8.604 0.663 RESID 426 (R): N 126.084 126.084 121.282 4.802 RESID 426 (R): HA 4.658 4.658 4.473 0.185 RESID 426 (R): C 174.748 174.748 174.598 0.150 RESID 426 (R): CA 55.370 55.370 54.356 1.014 RESID 426 (R): CB 31.433 31.433 29.060 2.373 RESID 426 (R): H 8.598 8.598 8.093 0.505 N HA C CA CB H RESID 329 (H): ----- 0.055 -0.864 -0.208 0.535 ----- RESID 330 (I): -1.506 0.186 0.512 -0.069 -0.268 0.170 RESID 331 (D): 4.385 -0.088 0.254 -0.285 0.385 -0.113 RESID 332 (E): 3.240 0.017 -0.530 -0.233 1.288 -0.099 RESID 333 (T): 1.199 -0.181 0.577 0.493 0.271 0.005 RESID 334 (A): 2.364 -0.207 1.624 0.585 0.361 0.232 RESID 335 (A): 0.257 -0.302 -0.278 0.188 -0.341 0.926 RESID 336 (K): -1.610 0.082 0.554 -0.716 -0.234 0.238 RESID 337 (F): 3.011 -0.074 -0.547 1.102 0.929 -0.057 RESID 338 (T): -7.652 -0.297 0.097 -0.678 -0.272 -0.339 RESID 339 (E): 2.485 -0.083 0.080 0.914 -0.497 -0.796 RESID 340 (G): 1.272 ----- -0.954 1.021 ----- 0.372 RESID 341 (V): -4.359 0.400 -0.134 0.008 -0.671 -0.073 RESID 342 (N): 5.594 0.011 ----- ----- 1.986 0.760 RESID 343 (P): ----- 0.187 -0.140 -1.140 0.032 ----- RESID 344 (G): -3.540 ----- 2.292 2.842 ----- -0.184 RESID 345 (G): -0.487 ----- 0.793 0.318 ----- 0.917 RESID 346 (D): -1.914 0.062 -0.766 -0.233 0.405 0.070 RESID 347 (R): -0.955 -1.666 0.377 1.054 2.975 0.115 RESID 348 (N): 6.580 -0.030 -5.160 -1.756 -0.239 -0.742 RESID 349 (C): 0.542 -0.306 0.415 3.296 0.067 -0.248 RESID 350 (F): -2.183 -0.045 -1.186 -0.946 -0.386 0.115 RESID 351 (I): 0.775 0.203 -0.960 -1.565 1.399 0.373 RESID 352 (Y): -0.554 -0.294 -0.748 ----- 0.263 0.118 RESID 353 (C): 0.896 0.057 -0.657 -0.347 -0.351 0.195 RESID 354 (S): 0.195 0.460 -0.333 0.372 1.887 0.401 RESID 355 (N): -4.605 -0.051 0.044 -0.525 0.398 -0.105 RESID 356 (L): -5.068 -0.302 ----- 0.401 -0.620 0.884 RESID 357 (P): ----- 0.250 ----- 0.447 -1.166 ----- RESID 358 (F): ----- -0.006 ----- 0.465 -0.887 1.176 RESID 359 (S): -1.948 -0.181 -0.390 -0.403 0.015 -0.246 RESID 360 (T): 1.845 -0.373 -0.760 1.269 -0.455 0.072 RESID 361 (A): 4.312 0.086 0.471 ----- 0.172 1.492 RESID 362 (R): 2.970 -0.357 0.812 1.692 -0.878 0.191 RESID 363 (S): -3.047 -0.140 1.759 0.777 -0.714 0.251 RESID 364 (D): -0.519 -0.114 0.966 0.863 -0.069 -0.531 RESID 365 (L): -3.102 0.069 1.063 -0.520 -0.517 0.255 RESID 366 (F): 2.977 -0.403 1.581 1.918 0.519 -1.072 RESID 367 (D): 0.311 -0.074 -1.041 -0.410 -0.649 -0.142 RESID 368 (L): 4.531 -0.412 -1.908 0.839 0.783 0.164 RESID 369 (F): -6.107 -0.397 0.528 -0.416 -1.490 -0.130 RESID 370 (G): 4.596 ----- ----- 0.494 ----- -0.534 RESID 371 (P): ----- -0.261 0.459 1.377 0.484 ----- RESID 372 (I): -2.899 -0.443 -1.758 -0.517 -1.109 -1.177 RESID 373 (G): -2.268 ----- -1.534 -0.353 ----- -0.170 RESID 374 (K): -5.356 -0.454 1.042 3.067 0.318 -0.295 RESID 375 (I): 0.322 0.569 -0.356 -1.238 3.010 0.180 RESID 376 (N): -2.534 0.090 0.192 -1.139 0.078 0.075 RESID 377 (N): 0.607 -0.253 -0.704 0.158 3.219 -0.427 RESID 378 (A): 2.336 0.199 -0.539 0.657 -0.070 0.424 RESID 379 (E): -2.734 0.038 0.939 -1.223 0.106 -0.352 RESID 380 (L): -0.185 -0.010 0.646 0.292 -1.151 0.690 RESID 381 (K): 0.971 0.160 ----- -0.480 0.991 0.209 RESID 382 (P): ----- 0.539 0.163 -0.469 0.668 ----- RESID 383 (Q): -2.770 0.187 ----- -0.745 0.166 0.528 RESID 384 (E): -4.168 -0.002 ----- 0.611 0.723 -0.209 RESID 385 (N): -0.408 -0.078 0.883 -0.051 -1.057 0.655 RESID 386 (G): 0.683 ----- 0.481 0.625 ----- 0.478 RESID 387 (Q): 1.236 -0.046 ----- 1.251 -3.209 0.137 RESID 388 (P): ----- 0.091 -0.468 0.414 -0.310 ----- RESID 389 (T): -5.532 -0.009 1.431 -0.747 1.897 0.080 RESID 390 (G): 3.675 ----- -1.326 1.404 ----- 0.275 RESID 391 (V): -1.010 0.318 0.584 -0.837 -1.200 0.170 RESID 392 (A): -1.571 -0.149 -0.831 0.201 3.197 0.216 RESID 393 (V): -1.937 -0.174 -0.622 -0.431 -0.984 -0.703 RESID 394 (V): 2.411 -0.537 -1.447 0.155 -1.202 -0.386 RESID 395 (E): 4.323 -0.636 1.259 -0.452 -1.589 -0.057 RESID 396 (Y): 3.137 -0.251 -0.133 2.103 -2.658 0.185 RESID 397 (E): -3.454 -0.034 -0.350 0.061 -0.142 -0.972 RESID 398 (N): 2.124 0.239 0.776 -0.270 0.181 1.664 RESID 399 (L): 7.795 -0.361 -0.040 1.272 0.331 0.111 RESID 400 (V): -6.414 0.304 0.575 -1.251 0.072 0.199 RESID 401 (D): 1.479 0.214 -0.803 -0.045 -0.485 -1.759 RESID 402 (A): 1.252 0.055 -0.020 1.032 -0.447 -0.234 RESID 403 (D): -4.838 -0.249 1.188 -0.051 -0.517 0.073 RESID 404 (F): 1.528 0.181 -1.142 -1.535 -0.102 -0.324 RESID 405 (C): 2.809 -0.287 -0.558 -0.304 -0.236 0.606 RESID 406 (I): -2.064 -0.511 0.099 1.217 0.956 -0.181 RESID 407 (Q): -1.993 -0.123 0.469 0.741 0.849 -0.785 RESID 408 (K): -1.867 -0.165 -0.264 -0.299 0.258 0.637 RESID 409 (L): -3.970 0.269 -0.127 -1.280 2.582 0.110 RESID 410 (N): 0.465 0.007 2.354 0.577 -0.200 -0.800 RESID 411 (N): 7.568 -0.310 0.559 3.359 -1.872 1.508 RESID 412 (Y): -0.574 -0.111 -0.274 -1.017 1.536 -0.075 RESID 413 (N): -0.788 -0.491 -1.210 ----- -1.591 -0.529 RESID 414 (Y): 4.440 0.151 0.132 ----- -0.118 0.284 RESID 415 (G): -0.691 ----- -0.497 1.695 ----- 0.096 RESID 416 (G): -1.733 ----- 0.101 0.261 ----- -0.462 RESID 417 (C): 0.960 -0.430 -1.243 0.205 0.197 -0.218 RESID 418 (S): 1.909 -0.435 1.434 -0.554 -1.842 0.191 RESID 419 (L): 3.833 -0.348 0.877 2.266 -1.282 0.415 RESID 420 (Q): 0.338 0.423 0.524 -0.793 -2.021 -0.349 RESID 421 (I): 4.240 -0.014 -1.616 -0.295 -0.350 0.206 RESID 422 (S): -0.233 -0.368 0.863 0.103 0.877 0.051 RESID 423 (Y): -2.608 0.010 0.235 -0.435 -1.053 -0.676 RESID 424 (A): -5.088 -0.237 0.125 -0.031 0.701 0.728 RESID 425 (R): -3.618 0.345 -1.634 -3.613 1.819 0.663 RESID 426 (R): 4.802 0.185 0.150 1.014 2.373 0.505 DATA CS_STAT_INFO N RMS: 3.266 ppm Count: 91 Average Difference: 0.032 +/- 3.284 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 108 Average Difference: 0.037 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 89 Average Difference: 0.039 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 94 Average Difference: -0.172 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 90 Average Difference: -0.065 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 92 Average Difference: -0.058 +/- 0.564 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.554 -0.025 RESID 328 (S): CA 58.118 58.118 57.825 0.293 RESID 328 (S): CB 64.117 64.117 64.363 -0.246 RESID 329 (H): HA 4.654 4.654 4.759 -0.105 RESID 329 (H): C 173.744 173.744 175.457 -1.713 RESID 329 (H): CA 56.885 56.885 56.202 0.683 RESID 329 (H): CB 30.774 30.774 29.758 1.016 RESID 330 (I): N 122.460 122.460 126.251 -3.791 RESID 330 (I): HA 4.082 4.082 3.870 0.212 RESID 330 (I): C 175.646 175.646 175.531 0.115 RESID 330 (I): CA 61.398 61.398 61.776 -0.378 RESID 330 (I): CB 38.970 38.970 38.336 0.634 RESID 330 (I): H 8.061 8.061 7.833 0.228 RESID 331 (D): N 124.249 124.249 118.829 5.420 RESID 331 (D): HA 4.660 4.660 4.493 0.167 RESID 331 (D): C 176.442 176.442 177.054 -0.612 RESID 331 (D): CA 54.302 54.302 54.991 -0.689 RESID 331 (D): CB 41.269 41.269 39.977 1.292 RESID 331 (D): H 8.410 8.410 8.199 0.211 RESID 332 (E): N 123.804 123.804 119.487 4.317 RESID 332 (E): HA 4.228 4.228 4.254 -0.026 RESID 332 (E): C 177.825 177.825 178.429 -0.604 RESID 332 (E): CA 58.320 58.320 58.911 -0.591 RESID 332 (E): CB 30.092 30.092 28.561 1.530 RESID 332 (E): H 8.545 8.545 7.625 0.920 RESID 333 (T): N 116.117 116.117 116.664 -0.547 RESID 333 (T): HA 4.011 4.011 4.041 -0.030 RESID 333 (T): C 176.332 176.332 175.679 0.653 RESID 333 (T): CA 65.479 65.479 65.445 0.034 RESID 333 (T): CB 68.808 68.808 68.608 0.200 RESID 333 (T): H 8.226 8.226 8.112 0.114 RESID 334 (A): N 125.189 125.189 122.287 2.902 RESID 334 (A): HA 3.999 3.999 4.267 -0.268 RESID 334 (A): C 180.271 180.271 178.494 1.777 RESID 334 (A): CA 55.469 55.469 54.334 1.135 RESID 334 (A): CB 18.601 18.601 18.275 0.326 RESID 334 (A): H 8.273 8.273 7.980 0.293 RESID 335 (A): N 121.487 121.487 120.416 1.071 RESID 335 (A): HA 3.902 3.902 4.207 -0.305 RESID 335 (A): C 179.157 179.157 178.999 0.158 RESID 335 (A): CA 55.039 55.039 54.457 0.582 RESID 335 (A): CB 18.180 18.180 19.128 -0.948 RESID 335 (A): H 8.369 8.369 7.951 0.418 RESID 336 (K): N 116.913 116.913 119.342 -2.429 RESID 336 (K): HA 4.131 4.131 4.055 0.076 RESID 336 (K): C 178.777 178.777 178.432 0.345 RESID 336 (K): CA 58.398 58.398 58.996 -0.598 RESID 336 (K): CB 32.169 32.169 32.282 -0.113 RESID 336 (K): H 8.035 8.035 7.621 0.414 RESID 337 (F): N 118.691 118.691 116.518 2.173 RESID 337 (F): HA 4.337 4.337 4.339 -0.002 RESID 337 (F): C 175.524 175.524 175.944 -0.420 RESID 337 (F): CA 60.902 60.902 60.184 0.718 RESID 337 (F): CB 40.583 40.583 39.371 1.212 RESID 337 (F): H 8.163 8.163 8.200 -0.037 RESID 338 (T): N 100.949 100.949 107.977 -7.028 RESID 338 (T): HA 4.053 4.053 4.390 -0.337 RESID 338 (T): C 174.723 174.723 174.634 0.089 RESID 338 (T): CA 61.710 61.710 62.372 -0.662 RESID 338 (T): CB 70.426 70.426 70.661 -0.235 RESID 338 (T): H 7.441 7.441 7.722 -0.281 RESID 339 (E): N 125.851 125.851 123.340 2.511 RESID 339 (E): HA 4.125 4.125 4.188 -0.063 RESID 339 (E): C 177.485 177.485 177.323 0.162 RESID 339 (E): CA 58.023 58.023 57.331 0.692 RESID 339 (E): CB 29.486 29.486 29.945 -0.459 RESID 339 (E): H 7.454 7.454 7.993 -0.539 RESID 340 (G): N 114.957 114.957 113.495 1.462 RESID 340 (G): C 173.236 173.236 174.208 -0.972 RESID 340 (G): CA 46.021 46.021 45.053 0.968 RESID 340 (G): H 9.007 9.007 8.728 0.279 RESID 341 (V): N 117.477 117.477 122.002 -4.525 RESID 341 (V): HA 4.436 4.436 4.114 0.322 RESID 341 (V): C 174.547 174.547 174.529 0.018 RESID 341 (V): CA 62.563 62.563 62.003 0.560 RESID 341 (V): CB 31.667 31.667 32.605 -0.938 RESID 341 (V): H 7.237 7.237 7.284 -0.047 RESID 342 (N): N 127.142 127.142 121.436 5.706 RESID 342 (N): HA 4.854 4.854 4.794 0.060 RESID 342 (N): CB 42.265 42.265 40.091 2.174 RESID 342 (N): H 8.774 8.774 8.145 0.629 RESID 343 (P): HA 3.986 3.986 3.950 0.036 RESID 343 (P): C 177.433 177.433 177.207 0.226 RESID 343 (P): CA 61.945 61.945 62.998 -1.053 RESID 343 (P): CB 31.810 31.810 31.987 -0.177 RESID 344 (G): N 104.635 104.635 105.878 -1.243 RESID 344 (G): C 176.810 176.810 175.299 1.511 RESID 344 (G): CA 47.617 47.617 44.895 2.722 RESID 344 (G): H 8.084 8.084 8.003 0.081 RESID 345 (G): N 108.317 108.317 107.530 0.787 RESID 345 (G): C 173.452 173.452 174.059 -0.607 RESID 345 (G): CA 44.413 44.413 44.285 0.128 RESID 345 (G): H 8.933 8.933 8.152 0.781 RESID 346 (D): N 118.647 118.647 122.563 -3.916 RESID 346 (D): HA 4.635 4.635 4.583 0.052 RESID 346 (D): C 174.546 174.546 175.518 -0.972 RESID 346 (D): CA 53.301 53.301 53.148 0.153 RESID 346 (D): CB 42.015 42.015 40.040 1.975 RESID 346 (D): H 8.233 8.233 8.448 -0.215 RESID 347 (R): N 120.155 120.155 120.250 -0.095 RESID 347 (R): HA 1.291 1.291 2.729 -1.438 RESID 347 (R): C 175.352 175.352 174.021 1.331 RESID 347 (R): CA 57.308 57.308 56.150 1.158 RESID 347 (R): CB 30.369 30.369 27.818 2.551 RESID 347 (R): H 7.957 7.957 7.767 0.190 RESID 348 (N): N 122.972 122.972 115.615 7.357 RESID 348 (N): HA 4.597 4.597 4.680 -0.083 RESID 348 (N): C 170.699 170.699 175.519 -4.820 RESID 348 (N): CA 53.554 53.554 52.592 0.962 RESID 348 (N): CB 38.940 38.940 39.624 -0.684 RESID 348 (N): H 7.257 7.257 7.642 -0.385 RESID 349 (C): N 113.504 113.504 115.289 -1.785 RESID 349 (C): HA 4.193 4.193 4.866 -0.673 RESID 349 (C): C 173.282 173.282 174.183 -0.901 RESID 349 (C): CA 63.320 63.320 57.664 5.656 RESID 349 (C): CB 28.119 28.119 28.365 -0.246 RESID 349 (C): H 8.547 8.547 8.664 -0.117 RESID 350 (F): N 117.559 117.559 120.596 -3.037 RESID 350 (F): HA 5.248 5.248 5.425 -0.177 RESID 350 (F): C 174.684 174.684 175.382 -0.698 RESID 350 (F): CA 57.124 57.124 56.595 0.529 RESID 350 (F): CB 40.153 40.153 41.345 -1.192 RESID 350 (F): H 8.412 8.412 8.148 0.264 RESID 351 (I): N 121.862 121.862 121.893 -0.031 RESID 351 (I): HA 4.877 4.877 4.671 0.206 RESID 351 (I): C 173.775 173.775 174.940 -1.165 RESID 351 (I): CA 56.862 56.862 58.440 -1.578 RESID 351 (I): CB 40.043 40.043 37.834 2.209 RESID 351 (I): H 9.703 9.703 9.331 0.372 RESID 352 (Y): N 127.422 127.422 129.376 -1.954 RESID 352 (Y): HA 4.729 4.729 4.946 -0.217 RESID 352 (Y): C 173.208 173.208 173.995 -0.787 RESID 352 (Y): CB 41.940 41.940 41.259 0.681 RESID 352 (Y): H 9.395 9.395 9.171 0.224 RESID 353 (C): N 128.796 128.796 127.754 1.042 RESID 353 (C): HA 5.634 5.634 5.556 0.078 RESID 353 (C): C 172.038 172.038 172.568 -0.530 RESID 353 (C): CA 55.862 55.862 56.466 -0.604 RESID 353 (C): CB 29.687 29.687 30.376 -0.689 RESID 353 (C): H 8.709 8.709 8.646 0.063 RESID 354 (S): N 122.219 122.219 122.442 -0.223 RESID 354 (S): HA 5.574 5.574 5.137 0.437 RESID 354 (S): C 173.380 173.380 173.500 -0.120 RESID 354 (S): CA 56.788 56.788 56.364 0.424 RESID 354 (S): CB 67.119 67.119 65.152 1.967 RESID 354 (S): H 9.462 9.462 9.143 0.319 RESID 355 (N): N 114.875 114.875 120.350 -5.475 RESID 355 (N): HA 4.376 4.376 4.341 0.035 RESID 355 (N): C 174.593 174.593 174.020 0.573 RESID 355 (N): CA 53.733 53.733 54.105 -0.371 RESID 355 (N): CB 38.325 38.325 37.709 0.616 RESID 355 (N): H 8.566 8.566 8.569 -0.003 RESID 356 (L): N 115.330 115.330 119.625 -4.295 RESID 356 (L): HA 4.252 4.252 4.463 -0.211 RESID 356 (L): CA 54.227 54.227 53.984 0.243 RESID 356 (L): CB 40.986 40.986 41.717 -0.731 RESID 356 (L): H 8.783 8.783 7.876 0.907 RESID 357 (P): HA 4.462 4.462 4.125 0.337 RESID 357 (P): CA 62.861 62.861 62.364 0.497 RESID 357 (P): CB 31.705 31.705 32.465 -0.760 RESID 358 (F): HA 4.477 4.477 4.481 -0.004 RESID 358 (F): CA 58.773 58.773 58.918 -0.145 RESID 358 (F): CB 37.249 37.249 38.124 -0.875 RESID 358 (F): H 9.179 9.179 8.346 0.833 RESID 359 (S): N 112.113 112.113 114.161 -2.048 RESID 359 (S): HA 4.322 4.322 4.458 -0.136 RESID 359 (S): C 174.469 174.469 174.711 -0.242 RESID 359 (S): CA 58.445 58.445 58.618 -0.173 RESID 359 (S): CB 63.157 63.157 63.117 0.040 RESID 359 (S): H 7.886 7.886 8.088 -0.202 RESID 360 (T): N 120.161 120.161 117.818 2.343 RESID 360 (T): HA 3.985 3.985 4.471 -0.486 RESID 360 (T): C 172.629 172.629 173.406 -0.777 RESID 360 (T): CA 65.828 65.828 64.383 1.445 RESID 360 (T): CB 69.263 69.263 69.825 -0.562 RESID 360 (T): H 7.578 7.578 7.423 0.155 RESID 361 (A): N 131.908 131.908 127.708 4.200 RESID 361 (A): HA 4.858 4.858 4.737 0.121 RESID 361 (A): C 178.432 178.432 177.786 0.646 RESID 361 (A): CB 21.595 21.595 21.340 0.254 RESID 361 (A): H 9.728 9.728 8.100 1.628 RESID 362 (R): N 123.089 123.089 120.041 3.048 RESID 362 (R): HA 3.742 3.742 4.016 -0.274 RESID 362 (R): C 178.911 178.911 178.015 0.896 RESID 362 (R): CA 61.052 61.052 59.835 1.217 RESID 362 (R): CB 29.222 29.222 30.119 -0.897 RESID 362 (R): H 9.146 9.146 8.833 0.313 RESID 363 (S): N 110.693 110.693 111.755 -1.062 RESID 363 (S): HA 4.245 4.245 4.455 -0.210 RESID 363 (S): C 177.428 177.428 176.020 1.408 RESID 363 (S): CA 61.746 61.746 60.411 1.335 RESID 363 (S): CB 61.841 61.841 62.610 -0.769 RESID 363 (S): H 8.542 8.542 8.371 0.171 RESID 364 (D): N 120.802 120.802 122.137 -1.335 RESID 364 (D): HA 4.506 4.506 4.688 -0.182 RESID 364 (D): C 178.851 178.851 177.133 1.718 RESID 364 (D): CA 57.314 57.314 55.857 1.457 RESID 364 (D): CB 41.201 41.201 41.072 0.129 RESID 364 (D): H 7.324 7.324 7.788 -0.464 RESID 365 (L): N 116.278 116.278 118.918 -2.640 RESID 365 (L): HA 3.986 3.986 4.153 -0.167 RESID 365 (L): C 179.427 179.427 177.929 1.498 RESID 365 (L): CA 57.272 57.272 57.319 -0.047 RESID 365 (L): CB 41.145 41.145 42.036 -0.891 RESID 365 (L): H 7.860 7.860 7.492 0.368 RESID 366 (F): N 117.171 117.171 116.764 0.407 RESID 366 (F): HA 3.865 3.865 4.357 -0.492 RESID 366 (F): C 178.806 178.806 177.421 1.385 RESID 366 (F): CA 62.476 62.476 60.847 1.629 RESID 366 (F): CB 38.288 38.288 37.574 0.714 RESID 366 (F): H 7.327 7.327 7.855 -0.528 RESID 367 (D): N 120.564 120.564 119.822 0.742 RESID 367 (D): HA 4.480 4.480 4.552 -0.072 RESID 367 (D): C 176.534 176.534 177.499 -0.965 RESID 367 (D): CA 57.056 57.056 57.578 -0.521 RESID 367 (D): CB 40.638 40.638 41.394 -0.756 RESID 367 (D): H 7.445 7.445 8.393 -0.948 RESID 368 (L): N 119.432 119.432 114.145 5.287 RESID 368 (L): HA 4.025 4.025 4.285 -0.260 RESID 368 (L): C 176.145 176.145 177.517 -1.372 RESID 368 (L): CA 56.873 56.873 55.622 1.251 RESID 368 (L): CB 43.319 43.319 42.176 1.143 RESID 368 (L): H 7.606 7.606 7.397 0.209 RESID 369 (F): N 112.071 112.071 117.763 -5.692 RESID 369 (F): HA 4.232 4.232 4.543 -0.311 RESID 369 (F): C 178.931 178.931 178.402 0.529 RESID 369 (F): CA 59.997 59.997 60.716 -0.719 RESID 369 (F): CB 38.252 38.252 39.880 -1.628 RESID 369 (F): H 8.345 8.345 8.440 -0.095 RESID 370 (G): N 112.888 112.888 108.181 4.707 RESID 370 (G): CA 47.798 47.798 47.427 0.371 RESID 370 (G): H 7.930 7.930 8.531 -0.601 RESID 371 (P): HA 4.303 4.303 4.464 -0.161 RESID 371 (P): C 177.165 177.165 176.839 0.326 RESID 371 (P): CA 64.983 64.983 63.945 1.038 RESID 371 (P): CB 31.938 31.938 31.287 0.651 RESID 372 (I): N 114.504 114.504 116.784 -2.280 RESID 372 (I): HA 3.768 3.768 4.097 -0.329 RESID 372 (I): C 175.350 175.350 177.137 -1.787 RESID 372 (I): CA 61.367 61.367 61.466 -0.099 RESID 372 (I): CB 37.369 37.369 38.079 -0.710 RESID 372 (I): H 6.958 6.958 7.959 -1.001 RESID 373 (G): N 104.318 104.318 106.374 -2.056 RESID 373 (G): C 170.883 170.883 173.564 -2.681 RESID 373 (G): CA 44.944 44.944 44.867 0.077 RESID 373 (G): H 7.378 7.378 8.265 -0.887 RESID 374 (K): N 117.509 117.509 124.165 -6.656 RESID 374 (K): HA 4.189 4.189 4.528 -0.339 RESID 374 (K): C 176.856 176.856 175.759 1.097 RESID 374 (K): CA 58.072 58.072 54.813 3.259 RESID 374 (K): CB 32.810 32.810 30.702 2.108 RESID 374 (K): H 8.142 8.142 8.651 -0.509 RESID 375 (I): N 128.142 128.142 124.849 3.293 RESID 375 (I): HA 4.034 4.034 3.032 1.002 RESID 375 (I): C 176.114 176.114 176.600 -0.486 RESID 375 (I): CA 60.410 60.410 62.577 -2.167 RESID 375 (I): CB 40.568 40.568 37.473 3.095 RESID 375 (I): H 8.618 8.618 7.732 0.886 RESID 376 (N): N 125.368 125.368 125.682 -0.314 RESID 376 (N): HA 4.741 4.741 4.750 -0.009 RESID 376 (N): C 175.240 175.240 174.382 0.858 RESID 376 (N): CA 53.588 53.588 53.147 0.441 RESID 376 (N): CB 39.260 39.260 40.597 -1.337 RESID 376 (N): H 8.887 8.887 8.891 -0.004 RESID 377 (N): N 115.475 115.475 116.485 -1.010 RESID 377 (N): HA 4.583 4.583 4.815 -0.232 RESID 377 (N): C 171.812 171.812 172.317 -0.505 RESID 377 (N): CA 52.860 52.860 53.018 -0.158 RESID 377 (N): CB 45.153 45.153 42.060 3.093 RESID 377 (N): H 7.318 7.318 7.724 -0.406 RESID 378 (A): N 123.304 123.304 120.883 2.421 RESID 378 (A): HA 4.936 4.936 4.742 0.194 RESID 378 (A): C 174.171 174.171 174.648 -0.477 RESID 378 (A): CA 52.279 52.279 51.698 0.581 RESID 378 (A): CB 21.364 21.364 21.529 -0.165 RESID 378 (A): H 8.599 8.599 8.127 0.472 RESID 379 (E): N 115.865 115.865 118.790 -2.925 RESID 379 (E): HA 4.703 4.703 4.686 0.017 RESID 379 (E): C 175.279 175.279 174.462 0.817 RESID 379 (E): CA 53.706 53.706 55.004 -1.298 RESID 379 (E): CB 34.662 34.662 34.487 0.174 RESID 379 (E): H 8.281 8.281 8.784 -0.503 RESID 380 (L): N 121.221 121.221 121.930 -0.709 RESID 380 (L): HA 4.740 4.740 4.697 0.043 RESID 380 (L): C 177.196 177.196 176.633 0.563 RESID 380 (L): CA 53.694 53.694 53.655 0.039 RESID 380 (L): CB 42.181 42.181 43.125 -0.944 RESID 380 (L): H 9.226 9.226 8.601 0.625 RESID 381 (K): N 125.411 125.411 124.272 1.139 RESID 381 (K): HA 4.661 4.661 4.436 0.225 RESID 381 (K): CA 53.835 53.835 54.568 -0.733 RESID 381 (K): CB 34.425 34.425 33.212 1.213 RESID 381 (K): H 8.666 8.666 8.372 0.294 RESID 382 (P): HA 4.892 4.892 4.476 0.416 RESID 382 (P): C 175.862 175.862 176.322 -0.460 RESID 382 (P): CA 62.380 62.380 62.743 -0.363 RESID 382 (P): CB 33.002 33.002 32.528 0.474 RESID 383 (Q): N 116.126 116.126 118.744 -2.618 RESID 383 (Q): HA 4.674 4.674 4.546 0.128 RESID 383 (Q): CA 55.004 55.004 54.570 0.434 RESID 383 (Q): CB 31.028 31.028 31.742 -0.714 RESID 383 (Q): H 8.730 8.730 8.375 0.355 RESID 384 (E): N 122.808 122.808 122.935 -0.127 RESID 384 (E): HA 4.094 4.094 4.113 -0.019 RESID 384 (E): CA 59.023 59.023 58.451 0.572 RESID 384 (E): CB 30.110 30.110 29.723 0.387 RESID 384 (E): H 8.775 8.775 8.782 -0.007 RESID 385 (N): N 116.384 116.384 115.562 0.822 RESID 385 (N): HA 4.521 4.521 4.726 -0.205 RESID 385 (N): C 176.919 176.919 175.694 1.225 RESID 385 (N): CA 53.173 53.173 52.616 0.557 RESID 385 (N): CB 37.502 37.502 38.271 -0.769 RESID 385 (N): H 8.669 8.669 8.089 0.580 RESID 386 (G): N 106.569 106.569 108.270 -1.701 RESID 386 (G): C 174.412 174.412 174.618 -0.206 RESID 386 (G): CA 45.845 45.845 44.986 0.859 RESID 386 (G): H 8.202 8.202 7.599 0.603 RESID 387 (Q): N 120.270 120.270 120.763 -0.493 RESID 387 (Q): HA 4.590 4.590 4.379 0.211 RESID 387 (Q): CA 53.497 53.497 53.742 -0.245 RESID 387 (Q): CB 27.754 27.754 28.878 -1.124 RESID 387 (Q): H 7.998 7.998 7.961 0.037 RESID 388 (P): HA 4.526 4.526 4.495 0.031 RESID 388 (P): C 176.554 176.554 177.291 -0.737 RESID 388 (P): CA 63.055 63.055 63.059 -0.004 RESID 388 (P): CB 32.368 32.368 32.662 -0.294 RESID 389 (T): N 108.985 108.985 117.249 -8.264 RESID 389 (T): HA 4.292 4.292 4.333 -0.041 RESID 389 (T): C 177.599 177.599 176.205 1.394 RESID 389 (T): CA 61.723 61.723 62.029 -0.306 RESID 389 (T): CB 71.140 71.140 69.082 2.058 RESID 389 (T): H 8.449 8.449 8.770 -0.321 RESID 390 (G): N 113.310 113.310 109.180 4.130 RESID 390 (G): C 172.086 172.086 173.445 -1.359 RESID 390 (G): CA 46.834 46.834 45.292 1.542 RESID 390 (G): H 9.049 9.049 8.714 0.335 RESID 391 (V): N 119.036 119.036 120.313 -1.277 RESID 391 (V): HA 5.171 5.171 4.810 0.361 RESID 391 (V): C 174.787 174.787 174.267 0.520 RESID 391 (V): CA 60.070 60.070 61.002 -0.932 RESID 391 (V): CB 34.197 34.197 35.231 -1.034 RESID 391 (V): H 7.809 7.809 7.416 0.393 RESID 392 (A): N 126.730 126.730 128.782 -2.052 RESID 392 (A): HA 5.112 5.112 5.233 -0.121 RESID 392 (A): C 174.237 174.237 175.199 -0.962 RESID 392 (A): CA 49.720 49.720 49.557 0.163 RESID 392 (A): CB 25.613 25.613 22.270 3.343 RESID 392 (A): H 9.107 9.107 8.912 0.195 RESID 393 (V): N 117.635 117.635 120.593 -2.958 RESID 393 (V): HA 4.950 4.950 5.113 -0.163 RESID 393 (V): C 174.280 174.280 175.116 -0.836 RESID 393 (V): CA 60.457 60.457 61.166 -0.709 RESID 393 (V): CB 34.420 34.420 34.383 0.037 RESID 393 (V): H 8.300 8.300 9.042 -0.742 RESID 394 (V): N 126.499 126.499 124.603 1.896 RESID 394 (V): HA 4.213 4.213 4.753 -0.540 RESID 394 (V): C 172.839 172.839 174.384 -1.545 RESID 394 (V): CA 60.812 60.812 60.433 0.379 RESID 394 (V): CB 34.885 34.885 35.961 -1.076 RESID 394 (V): H 8.745 8.745 9.125 -0.380 RESID 395 (E): N 127.182 127.182 122.673 4.509 RESID 395 (E): HA 4.341 4.341 5.022 -0.681 RESID 395 (E): C 175.731 175.731 174.346 1.385 RESID 395 (E): CA 53.829 53.829 54.688 -0.859 RESID 395 (E): CB 32.740 32.740 34.167 -1.427 RESID 395 (E): H 8.859 8.859 8.930 -0.071 RESID 396 (Y): N 128.326 128.326 125.998 2.328 RESID 396 (Y): HA 4.678 4.678 4.882 -0.204 RESID 396 (Y): C 175.308 175.308 175.375 -0.067 RESID 396 (Y): CA 59.814 59.814 57.694 2.120 RESID 396 (Y): CB 39.262 39.262 41.697 -2.435 RESID 396 (Y): H 8.447 8.447 8.784 -0.337 RESID 397 (E): N 120.666 120.666 122.653 -1.987 RESID 397 (E): HA 4.092 4.092 4.132 -0.040 RESID 397 (E): C 175.741 175.741 176.178 -0.437 RESID 397 (E): CA 58.906 58.906 58.493 0.413 RESID 397 (E): CB 30.293 30.293 30.447 -0.154 RESID 397 (E): H 7.903 7.903 8.631 -0.728 RESID 398 (N): N 115.019 115.019 113.994 1.025 RESID 398 (N): HA 5.046 5.046 4.863 0.183 RESID 398 (N): C 175.515 175.515 174.690 0.825 RESID 398 (N): CA 51.740 51.740 52.178 -0.438 RESID 398 (N): CB 40.642 40.642 40.775 -0.133 RESID 398 (N): H 9.397 9.397 7.759 1.638 RESID 399 (L): N 128.010 128.010 122.610 5.400 RESID 399 (L): HA 4.044 4.044 4.293 -0.249 RESID 399 (L): C 177.676 177.676 178.599 -0.923 RESID 399 (L): CA 58.347 58.347 57.746 0.601 RESID 399 (L): CB 42.456 42.456 41.573 0.883 RESID 399 (L): H 8.654 8.654 8.742 -0.088 RESID 400 (V): N 110.788 110.788 116.077 -5.289 RESID 400 (V): HA 4.054 4.054 3.837 0.217 RESID 400 (V): C 177.821 177.821 177.424 0.397 RESID 400 (V): CA 64.440 64.440 65.805 -1.365 RESID 400 (V): CB 31.257 31.257 30.972 0.285 RESID 400 (V): H 7.925 7.925 7.944 -0.019 RESID 401 (D): N 122.075 122.075 120.995 1.080 RESID 401 (D): HA 4.432 4.432 4.333 0.099 RESID 401 (D): C 176.801 176.801 177.746 -0.945 RESID 401 (D): CA 56.569 56.569 56.938 -0.369 RESID 401 (D): CB 39.589 39.589 40.720 -1.131 RESID 401 (D): H 7.163 7.163 7.657 -0.494 RESID 402 (A): N 123.673 123.673 122.724 0.949 RESID 402 (A): HA 3.680 3.680 3.610 0.070 RESID 402 (A): C 179.290 179.290 178.802 0.488 RESID 402 (A): CA 55.829 55.829 55.016 0.813 RESID 402 (A): CB 18.024 18.024 18.573 -0.549 RESID 402 (A): H 7.040 7.040 7.826 -0.786 RESID 403 (D): N 115.375 115.375 118.949 -3.574 RESID 403 (D): HA 4.264 4.264 4.387 -0.123 RESID 403 (D): C 179.556 179.556 178.281 1.275 RESID 403 (D): CA 57.170 57.170 57.188 -0.019 RESID 403 (D): CB 40.371 40.371 41.011 -0.640 RESID 403 (D): H 8.143 8.143 7.981 0.162 RESID 404 (F): N 120.618 120.618 119.885 0.733 RESID 404 (F): HA 4.352 4.352 4.119 0.233 RESID 404 (F): C 176.521 176.521 177.505 -0.984 RESID 404 (F): CA 60.078 60.078 61.595 -1.517 RESID 404 (F): CB 38.732 38.732 39.030 -0.298 RESID 404 (F): H 7.969 7.969 7.895 0.074 RESID 405 (C): N 120.485 120.485 117.818 2.667 RESID 405 (C): HA 3.716 3.716 3.942 -0.226 RESID 405 (C): C 176.162 176.162 176.784 -0.622 RESID 405 (C): CA 63.307 63.307 63.795 -0.488 RESID 405 (C): CB 26.159 26.159 26.151 0.008 RESID 405 (C): H 8.469 8.469 7.659 0.810 RESID 406 (I): N 116.809 116.809 118.142 -1.333 RESID 406 (I): HA 3.320 3.320 3.767 -0.447 RESID 406 (I): C 178.177 178.177 177.724 0.453 RESID 406 (I): CA 65.410 65.410 64.229 1.181 RESID 406 (I): CB 38.091 38.091 37.151 0.940 RESID 406 (I): H 7.326 7.326 7.388 -0.062 RESID 407 (Q): N 116.691 116.691 118.084 -1.393 RESID 407 (Q): HA 3.932 3.932 4.065 -0.133 RESID 407 (Q): C 178.126 178.126 177.362 0.764 RESID 407 (Q): CA 58.698 58.698 57.923 0.775 RESID 407 (Q): CB 28.988 28.988 28.182 0.806 RESID 407 (Q): H 7.372 7.372 7.782 -0.410 RESID 408 (K): N 116.463 116.463 116.892 -0.429 RESID 408 (K): HA 4.103 4.103 4.207 -0.104 RESID 408 (K): C 178.435 178.435 177.717 0.718 RESID 408 (K): CA 57.639 57.639 58.014 -0.376 RESID 408 (K): CB 33.506 33.506 33.548 -0.042 RESID 408 (K): H 8.554 8.554 7.542 1.012 RESID 409 (L): N 114.998 114.998 116.453 -1.455 RESID 409 (L): HA 4.525 4.525 4.269 0.256 RESID 409 (L): C 177.486 177.486 177.501 -0.015 RESID 409 (L): CA 54.712 54.712 55.264 -0.552 RESID 409 (L): CB 43.404 43.404 41.947 1.457 RESID 409 (L): H 8.490 8.490 8.223 0.267 RESID 410 (N): N 118.029 118.029 119.338 -1.309 RESID 410 (N): HA 4.506 4.506 4.623 -0.117 RESID 410 (N): C 177.314 177.314 174.778 2.536 RESID 410 (N): CA 56.026 56.026 53.392 2.634 RESID 410 (N): CB 38.405 38.405 37.216 1.189 RESID 410 (N): H 7.682 7.682 8.391 -0.709 RESID 411 (N): N 122.018 122.018 113.010 9.008 RESID 411 (N): HA 4.445 4.445 4.558 -0.113 RESID 411 (N): C 175.464 175.464 174.218 1.246 RESID 411 (N): CA 55.517 55.517 53.709 1.808 RESID 411 (N): CB 37.801 37.801 38.590 -0.789 RESID 411 (N): H 9.100 9.100 8.341 0.759 RESID 412 (Y): N 122.658 122.658 124.399 -1.741 RESID 412 (Y): HA 4.299 4.299 4.378 -0.079 RESID 412 (Y): C 174.194 174.194 174.715 -0.521 RESID 412 (Y): CA 58.425 58.425 59.500 -1.075 RESID 412 (Y): CB 40.700 40.700 38.994 1.706 RESID 412 (Y): H 8.023 8.023 8.079 -0.056 RESID 413 (N): N 125.649 125.649 125.511 0.138 RESID 413 (N): HA 4.768 4.768 4.798 -0.030 RESID 413 (N): C 172.571 172.571 173.378 -0.807 RESID 413 (N): CB 38.305 38.305 39.313 -1.008 RESID 413 (N): H 7.752 7.752 8.045 -0.293 RESID 414 (Y): N 129.272 129.272 125.063 4.209 RESID 414 (Y): HA 4.748 4.748 4.410 0.339 RESID 414 (Y): C 175.108 175.108 175.265 -0.157 RESID 414 (Y): CB 40.837 40.837 40.954 -0.117 RESID 414 (Y): H 8.886 8.886 8.734 0.152 RESID 415 (G): N 115.011 115.011 115.605 -0.594 RESID 415 (G): C 175.043 175.043 174.987 0.056 RESID 415 (G): CA 46.805 46.805 45.212 1.593 RESID 415 (G): H 8.537 8.537 8.486 0.051 RESID 416 (G): N 104.798 104.798 107.879 -3.081 RESID 416 (G): C 174.338 174.338 174.169 0.169 RESID 416 (G): CA 45.058 45.058 44.535 0.523 RESID 416 (G): H 7.790 7.790 8.048 -0.258 RESID 417 (C): N 120.490 120.490 120.907 -0.417 RESID 417 (C): HA 4.484 4.484 4.580 -0.096 RESID 417 (C): C 173.147 173.147 174.365 -1.218 RESID 417 (C): CA 58.131 58.131 57.981 0.150 RESID 417 (C): CB 30.636 30.636 29.639 0.997 RESID 417 (C): H 7.554 7.554 7.771 -0.217 RESID 418 (S): N 117.407 117.407 120.563 -3.156 RESID 418 (S): HA 4.653 4.653 4.830 -0.177 RESID 418 (S): C 175.139 175.139 174.276 0.863 RESID 418 (S): CA 57.067 57.067 57.619 -0.552 RESID 418 (S): CB 62.571 62.571 63.663 -1.092 RESID 418 (S): H 8.395 8.395 8.627 -0.232 RESID 419 (L): N 129.091 129.091 128.350 0.741 RESID 419 (L): HA 4.341 4.341 4.587 -0.246 RESID 419 (L): C 177.225 177.225 176.628 0.597 RESID 419 (L): CA 56.258 56.258 54.509 1.749 RESID 419 (L): CB 42.033 42.033 42.796 -0.763 RESID 419 (L): H 9.033 9.033 8.690 0.343 RESID 420 (Q): N 120.940 120.940 121.306 -0.366 RESID 420 (Q): HA 5.014 5.014 4.865 0.149 RESID 420 (Q): C 175.116 175.116 175.087 0.029 RESID 420 (Q): CA 54.237 54.237 54.992 -0.755 RESID 420 (Q): CB 29.100 29.100 31.487 -2.387 RESID 420 (Q): H 8.241 8.241 8.714 -0.473 RESID 421 (I): N 126.540 126.540 123.456 3.084 RESID 421 (I): HA 5.344 5.344 5.359 -0.015 RESID 421 (I): C 173.854 173.854 175.211 -1.357 RESID 421 (I): CA 59.574 59.574 59.283 0.291 RESID 421 (I): CB 40.541 40.541 40.927 -0.386 RESID 421 (I): H 8.741 8.741 9.022 -0.281 RESID 422 (S): N 119.871 119.871 119.581 0.290 RESID 422 (S): HA 4.529 4.529 4.843 -0.314 RESID 422 (S): C 173.629 173.629 172.716 0.913 RESID 422 (S): CA 56.844 56.844 56.865 -0.021 RESID 422 (S): CB 66.225 66.225 65.528 0.697 RESID 422 (S): H 9.059 9.059 9.255 -0.196 RESID 423 (Y): N 118.624 118.624 121.609 -2.985 RESID 423 (Y): HA 4.907 4.907 4.940 -0.033 RESID 423 (Y): C 176.598 176.598 176.350 0.248 RESID 423 (Y): CA 59.203 59.203 58.957 0.246 RESID 423 (Y): CB 38.303 38.303 39.608 -1.305 RESID 423 (Y): H 8.199 8.199 8.818 -0.619 RESID 424 (A): N 124.195 124.195 129.484 -5.289 RESID 424 (A): HA 4.544 4.544 4.942 -0.398 RESID 424 (A): C 177.120 177.120 177.536 -0.416 RESID 424 (A): CA 51.836 51.836 51.650 0.186 RESID 424 (A): CB 20.106 20.106 19.203 0.903 RESID 424 (A): H 9.262 9.262 8.925 0.337 RESID 425 (R): N 122.152 122.152 126.283 -4.131 RESID 425 (R): HA 4.502 4.502 4.028 0.474 RESID 425 (R): C 174.676 174.676 175.890 -1.214 RESID 425 (R): CA 54.885 54.885 58.866 -3.981 RESID 425 (R): CB 32.669 32.669 30.721 1.948 RESID 425 (R): H 9.267 9.267 8.650 0.617 RESID 426 (R): N 126.084 126.084 119.160 6.924 RESID 426 (R): HA 4.658 4.658 4.420 0.238 RESID 426 (R): C 174.748 174.748 174.660 0.088 RESID 426 (R): CA 55.370 55.370 54.543 0.827 RESID 426 (R): CB 31.433 31.433 29.235 2.198 RESID 426 (R): H 8.598 8.598 7.984 0.614 N HA C CA CB H RESID 329 (H): ----- -0.105 -1.713 0.683 1.016 ----- RESID 330 (I): -3.791 0.212 0.115 -0.378 0.634 0.228 RESID 331 (D): 5.420 0.167 -0.612 -0.689 1.292 0.211 RESID 332 (E): 4.317 -0.026 -0.604 -0.591 1.530 0.920 RESID 333 (T): -0.547 -0.030 0.653 0.034 0.200 0.114 RESID 334 (A): 2.902 -0.268 1.777 1.135 0.326 0.293 RESID 335 (A): 1.071 -0.305 0.158 0.582 -0.948 0.418 RESID 336 (K): -2.429 0.076 0.345 -0.598 -0.113 0.414 RESID 337 (F): 2.173 -0.002 -0.420 0.718 1.212 -0.037 RESID 338 (T): -7.028 -0.337 0.089 -0.662 -0.235 -0.281 RESID 339 (E): 2.511 -0.063 0.162 0.692 -0.459 -0.539 RESID 340 (G): 1.462 ----- -0.972 0.968 ----- 0.279 RESID 341 (V): -4.525 0.322 0.018 0.560 -0.938 -0.047 RESID 342 (N): 5.706 0.060 ----- ----- 2.174 0.629 RESID 343 (P): ----- 0.036 0.226 -1.053 -0.177 ----- RESID 344 (G): -1.243 ----- 1.511 2.722 ----- 0.081 RESID 345 (G): 0.787 ----- -0.607 0.128 ----- 0.781 RESID 346 (D): -3.916 0.052 -0.972 0.153 1.975 -0.215 RESID 347 (R): -0.095 -1.438 1.331 1.158 2.551 0.190 RESID 348 (N): 7.357 -0.083 -4.820 0.962 -0.684 -0.385 RESID 349 (C): -1.785 -0.673 -0.901 5.656 -0.246 -0.117 RESID 350 (F): -3.037 -0.177 -0.698 0.529 -1.192 0.264 RESID 351 (I): -0.031 0.206 -1.165 -1.578 2.209 0.372 RESID 352 (Y): -1.954 -0.217 -0.787 ----- 0.681 0.224 RESID 353 (C): 1.042 0.078 -0.530 -0.604 -0.689 0.063 RESID 354 (S): -0.223 0.437 -0.120 0.424 1.967 0.319 RESID 355 (N): -5.475 0.035 0.573 -0.371 0.616 -0.003 RESID 356 (L): -4.295 -0.211 ----- 0.243 -0.731 0.907 RESID 357 (P): ----- 0.337 ----- 0.497 -0.760 ----- RESID 358 (F): ----- -0.004 ----- -0.145 -0.875 0.833 RESID 359 (S): -2.048 -0.136 -0.242 -0.173 0.040 -0.202 RESID 360 (T): 2.343 -0.486 -0.777 1.445 -0.562 0.155 RESID 361 (A): 4.200 0.121 0.646 ----- 0.254 1.628 RESID 362 (R): 3.048 -0.274 0.896 1.217 -0.897 0.313 RESID 363 (S): -1.062 -0.210 1.408 1.335 -0.769 0.171 RESID 364 (D): -1.335 -0.182 1.718 1.457 0.129 -0.464 RESID 365 (L): -2.640 -0.167 1.498 -0.047 -0.891 0.368 RESID 366 (F): 0.407 -0.492 1.385 1.629 0.714 -0.528 RESID 367 (D): 0.742 -0.072 -0.965 -0.521 -0.756 -0.948 RESID 368 (L): 5.287 -0.260 -1.372 1.251 1.143 0.209 RESID 369 (F): -5.692 -0.311 0.529 -0.719 -1.628 -0.095 RESID 370 (G): 4.707 ----- ----- 0.371 ----- -0.601 RESID 371 (P): ----- -0.161 0.326 1.038 0.651 ----- RESID 372 (I): -2.280 -0.329 -1.787 -0.099 -0.710 -1.001 RESID 373 (G): -2.056 ----- -2.681 0.077 ----- -0.887 RESID 374 (K): -6.656 -0.339 1.097 3.259 2.108 -0.509 RESID 375 (I): 3.293 1.002 -0.486 -2.167 3.095 0.886 RESID 376 (N): -0.314 -0.009 0.858 0.441 -1.337 -0.004 RESID 377 (N): -1.010 -0.232 -0.505 -0.158 3.093 -0.406 RESID 378 (A): 2.421 0.194 -0.477 0.581 -0.165 0.472 RESID 379 (E): -2.925 0.017 0.817 -1.298 0.174 -0.503 RESID 380 (L): -0.709 0.043 0.563 0.039 -0.944 0.625 RESID 381 (K): 1.139 0.225 ----- -0.733 1.213 0.294 RESID 382 (P): ----- 0.416 -0.460 -0.363 0.474 ----- RESID 383 (Q): -2.618 0.128 ----- 0.434 -0.714 0.355 RESID 384 (E): -0.127 -0.019 ----- 0.572 0.387 -0.007 RESID 385 (N): 0.822 -0.205 1.225 0.557 -0.769 0.580 RESID 386 (G): -1.701 ----- -0.206 0.859 ----- 0.603 RESID 387 (Q): -0.493 0.211 ----- -0.245 -1.124 0.037 RESID 388 (P): ----- 0.031 -0.737 -0.004 -0.294 ----- RESID 389 (T): -8.264 -0.041 1.394 -0.306 2.058 -0.321 RESID 390 (G): 4.130 ----- -1.359 1.542 ----- 0.335 RESID 391 (V): -1.277 0.361 0.520 -0.932 -1.034 0.393 RESID 392 (A): -2.052 -0.121 -0.962 0.163 3.343 0.195 RESID 393 (V): -2.958 -0.163 -0.836 -0.709 0.037 -0.742 RESID 394 (V): 1.896 -0.540 -1.545 0.379 -1.076 -0.380 RESID 395 (E): 4.509 -0.681 1.385 -0.859 -1.427 -0.071 RESID 396 (Y): 2.328 -0.204 -0.067 2.120 -2.435 -0.337 RESID 397 (E): -1.987 -0.040 -0.437 0.413 -0.154 -0.728 RESID 398 (N): 1.025 0.183 0.825 -0.438 -0.133 1.638 RESID 399 (L): 5.400 -0.249 -0.923 0.601 0.883 -0.088 RESID 400 (V): -5.289 0.217 0.397 -1.365 0.285 -0.019 RESID 401 (D): 1.080 0.099 -0.945 -0.369 -1.131 -0.494 RESID 402 (A): 0.949 0.070 0.488 0.813 -0.549 -0.786 RESID 403 (D): -3.574 -0.123 1.275 -0.019 -0.640 0.162 RESID 404 (F): 0.733 0.233 -0.984 -1.517 -0.298 0.074 RESID 405 (C): 2.667 -0.226 -0.622 -0.488 0.008 0.810 RESID 406 (I): -1.333 -0.447 0.453 1.181 0.940 -0.062 RESID 407 (Q): -1.393 -0.133 0.764 0.775 0.806 -0.410 RESID 408 (K): -0.429 -0.104 0.718 -0.376 -0.042 1.012 RESID 409 (L): -1.455 0.256 -0.015 -0.552 1.457 0.267 RESID 410 (N): -1.309 -0.117 2.536 2.634 1.189 -0.709 RESID 411 (N): 9.008 -0.113 1.246 1.808 -0.789 0.759 RESID 412 (Y): -1.741 -0.079 -0.521 -1.075 1.706 -0.056 RESID 413 (N): 0.138 -0.030 -0.807 ----- -1.008 -0.293 RESID 414 (Y): 4.209 0.339 -0.157 ----- -0.117 0.152 RESID 415 (G): -0.594 ----- 0.056 1.593 ----- 0.051 RESID 416 (G): -3.081 ----- 0.169 0.523 ----- -0.258 RESID 417 (C): -0.417 -0.096 -1.218 0.150 0.997 -0.217 RESID 418 (S): -3.156 -0.177 0.863 -0.552 -1.092 -0.232 RESID 419 (L): 0.741 -0.246 0.597 1.749 -0.763 0.343 RESID 420 (Q): -0.366 0.149 0.029 -0.755 -2.387 -0.473 RESID 421 (I): 3.084 -0.015 -1.357 0.291 -0.386 -0.281 RESID 422 (S): 0.290 -0.314 0.913 -0.021 0.697 -0.196 RESID 423 (Y): -2.985 -0.033 0.248 0.246 -1.305 -0.619 RESID 424 (A): -5.289 -0.398 -0.416 0.186 0.903 0.337 RESID 425 (R): -4.131 0.474 -1.214 -3.981 1.948 0.617 RESID 426 (R): 6.924 0.238 0.088 0.827 2.198 0.614 DATA CS_STAT_INFO N RMS: 3.330 ppm Count: 91 Average Difference: 0.163 +/- 3.345 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 108 Average Difference: 0.009 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 89 Average Difference: 0.057 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 94 Average Difference: -0.268 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 90 Average Difference: -0.163 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 92 Average Difference: -0.070 +/- 0.518 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.637 -0.108 RESID 328 (S): CA 58.118 58.118 58.037 0.081 RESID 328 (S): CB 64.117 64.117 64.365 -0.248 RESID 329 (H): HA 4.654 4.654 4.858 -0.204 RESID 329 (H): C 173.744 173.744 173.338 0.406 RESID 329 (H): CA 56.885 56.885 56.442 0.443 RESID 329 (H): CB 30.774 30.774 32.222 -1.448 RESID 330 (I): N 122.460 122.460 122.183 0.277 RESID 330 (I): HA 4.082 4.082 4.383 -0.301 RESID 330 (I): C 175.646 175.646 174.768 0.878 RESID 330 (I): CA 61.398 61.398 60.839 0.559 RESID 330 (I): CB 38.970 38.970 39.586 -0.616 RESID 330 (I): H 8.061 8.061 7.983 0.078 RESID 331 (D): N 124.249 124.249 119.720 4.529 RESID 331 (D): HA 4.660 4.660 4.746 -0.086 RESID 331 (D): C 176.442 176.442 177.300 -0.858 RESID 331 (D): CA 54.302 54.302 54.787 -0.485 RESID 331 (D): CB 41.269 41.269 42.539 -1.270 RESID 331 (D): H 8.410 8.410 7.851 0.559 RESID 332 (E): N 123.804 123.804 120.118 3.686 RESID 332 (E): HA 4.228 4.228 4.156 0.072 RESID 332 (E): C 177.825 177.825 178.336 -0.511 RESID 332 (E): CA 58.320 58.320 58.892 -0.572 RESID 332 (E): CB 30.092 30.092 28.766 1.326 RESID 332 (E): H 8.545 8.545 8.124 0.421 RESID 333 (T): N 116.117 116.117 116.260 -0.143 RESID 333 (T): HA 4.011 4.011 4.074 -0.063 RESID 333 (T): C 176.332 176.332 175.717 0.615 RESID 333 (T): CA 65.479 65.479 65.194 0.285 RESID 333 (T): CB 68.808 68.808 68.657 0.151 RESID 333 (T): H 8.226 8.226 8.127 0.099 RESID 334 (A): N 125.189 125.189 122.293 2.896 RESID 334 (A): HA 3.999 3.999 4.125 -0.126 RESID 334 (A): C 180.271 180.271 178.732 1.539 RESID 334 (A): CA 55.469 55.469 54.750 0.719 RESID 334 (A): CB 18.601 18.601 18.168 0.433 RESID 334 (A): H 8.273 8.273 7.829 0.444 RESID 335 (A): N 121.487 121.487 121.305 0.182 RESID 335 (A): HA 3.902 3.902 4.146 -0.244 RESID 335 (A): C 179.157 179.157 179.059 0.098 RESID 335 (A): CA 55.039 55.039 54.885 0.154 RESID 335 (A): CB 18.180 18.180 18.671 -0.491 RESID 335 (A): H 8.369 8.369 8.017 0.352 RESID 336 (K): N 116.913 116.913 119.597 -2.684 RESID 336 (K): HA 4.131 4.131 4.023 0.108 RESID 336 (K): C 178.777 178.777 178.376 0.401 RESID 336 (K): CA 58.398 58.398 59.078 -0.680 RESID 336 (K): CB 32.169 32.169 32.280 -0.111 RESID 336 (K): H 8.035 8.035 7.727 0.308 RESID 337 (F): N 118.691 118.691 115.414 3.277 RESID 337 (F): HA 4.337 4.337 4.402 -0.065 RESID 337 (F): C 175.524 175.524 176.028 -0.504 RESID 337 (F): CA 60.902 60.902 59.856 1.046 RESID 337 (F): CB 40.583 40.583 39.457 1.126 RESID 337 (F): H 8.163 8.163 8.431 -0.268 RESID 338 (T): N 100.949 100.949 108.642 -7.693 RESID 338 (T): HA 4.053 4.053 4.371 -0.318 RESID 338 (T): C 174.723 174.723 174.635 0.088 RESID 338 (T): CA 61.710 61.710 62.363 -0.653 RESID 338 (T): CB 70.426 70.426 70.745 -0.319 RESID 338 (T): H 7.441 7.441 7.688 -0.247 RESID 339 (E): N 125.851 125.851 123.401 2.450 RESID 339 (E): HA 4.125 4.125 4.234 -0.109 RESID 339 (E): C 177.485 177.485 177.037 0.448 RESID 339 (E): CA 58.023 58.023 56.912 1.111 RESID 339 (E): CB 29.486 29.486 30.165 -0.679 RESID 339 (E): H 7.454 7.454 8.394 -0.940 RESID 340 (G): N 114.957 114.957 114.053 0.904 RESID 340 (G): C 173.236 173.236 174.295 -1.059 RESID 340 (G): CA 46.021 46.021 45.262 0.759 RESID 340 (G): H 9.007 9.007 8.876 0.131 RESID 341 (V): N 117.477 117.477 121.388 -3.911 RESID 341 (V): HA 4.436 4.436 4.085 0.351 RESID 341 (V): C 174.547 174.547 174.705 -0.158 RESID 341 (V): CA 62.563 62.563 62.384 0.179 RESID 341 (V): CB 31.667 31.667 32.470 -0.803 RESID 341 (V): H 7.237 7.237 7.246 -0.009 RESID 342 (N): N 127.142 127.142 121.190 5.952 RESID 342 (N): HA 4.854 4.854 4.845 0.009 RESID 342 (N): CB 42.265 42.265 40.285 1.980 RESID 342 (N): H 8.774 8.774 8.050 0.724 RESID 343 (P): HA 3.986 3.986 3.864 0.122 RESID 343 (P): C 177.433 177.433 177.312 0.121 RESID 343 (P): CA 61.945 61.945 62.867 -0.923 RESID 343 (P): CB 31.810 31.810 31.906 -0.096 RESID 344 (G): N 104.635 104.635 106.935 -2.300 RESID 344 (G): C 176.810 176.810 175.001 1.809 RESID 344 (G): CA 47.617 47.617 44.957 2.660 RESID 344 (G): H 8.084 8.084 8.048 0.036 RESID 345 (G): N 108.317 108.317 108.695 -0.378 RESID 345 (G): C 173.452 173.452 172.734 0.718 RESID 345 (G): CA 44.413 44.413 44.120 0.292 RESID 345 (G): H 8.933 8.933 8.095 0.838 RESID 346 (D): N 118.647 118.647 119.725 -1.078 RESID 346 (D): HA 4.635 4.635 4.570 0.065 RESID 346 (D): C 174.546 174.546 175.185 -0.639 RESID 346 (D): CA 53.301 53.301 53.437 -0.136 RESID 346 (D): CB 42.015 42.015 41.633 0.382 RESID 346 (D): H 8.233 8.233 8.052 0.181 RESID 347 (R): N 120.155 120.155 121.205 -1.050 RESID 347 (R): HA 1.291 1.291 2.984 -1.693 RESID 347 (R): C 175.352 175.352 174.846 0.506 RESID 347 (R): CA 57.308 57.308 56.324 0.984 RESID 347 (R): CB 30.369 30.369 27.342 3.027 RESID 347 (R): H 7.957 7.957 7.810 0.147 RESID 348 (N): N 122.972 122.972 115.667 7.305 RESID 348 (N): HA 4.597 4.597 4.547 0.050 RESID 348 (N): C 170.699 170.699 175.816 -5.117 RESID 348 (N): CA 53.554 53.554 55.301 -1.747 RESID 348 (N): CB 38.940 38.940 39.298 -0.358 RESID 348 (N): H 7.257 7.257 7.890 -0.633 RESID 349 (C): N 113.504 113.504 111.063 2.441 RESID 349 (C): HA 4.193 4.193 4.540 -0.347 RESID 349 (C): C 173.282 173.282 173.142 0.140 RESID 349 (C): CA 63.320 63.320 59.312 4.008 RESID 349 (C): CB 28.119 28.119 27.306 0.813 RESID 349 (C): H 8.547 8.547 8.615 -0.068 RESID 350 (F): N 117.559 117.559 121.492 -3.933 RESID 350 (F): HA 5.248 5.248 5.326 -0.078 RESID 350 (F): C 174.684 174.684 175.812 -1.128 RESID 350 (F): CA 57.124 57.124 57.057 0.067 RESID 350 (F): CB 40.153 40.153 40.455 -0.302 RESID 350 (F): H 8.412 8.412 8.245 0.167 RESID 351 (I): N 121.862 121.862 121.605 0.257 RESID 351 (I): HA 4.877 4.877 4.599 0.278 RESID 351 (I): C 173.775 173.775 174.861 -1.086 RESID 351 (I): CA 56.862 56.862 58.428 -1.566 RESID 351 (I): CB 40.043 40.043 38.106 1.937 RESID 351 (I): H 9.703 9.703 9.313 0.390 RESID 352 (Y): N 127.422 127.422 129.245 -1.823 RESID 352 (Y): HA 4.729 4.729 4.922 -0.193 RESID 352 (Y): C 173.208 173.208 173.988 -0.780 RESID 352 (Y): CB 41.940 41.940 41.063 0.877 RESID 352 (Y): H 9.395 9.395 9.170 0.225 RESID 353 (C): N 128.796 128.796 128.169 0.627 RESID 353 (C): HA 5.634 5.634 5.370 0.264 RESID 353 (C): C 172.038 172.038 172.561 -0.523 RESID 353 (C): CA 55.862 55.862 56.258 -0.397 RESID 353 (C): CB 29.687 29.687 30.605 -0.918 RESID 353 (C): H 8.709 8.709 8.542 0.167 RESID 354 (S): N 122.219 122.219 123.085 -0.866 RESID 354 (S): HA 5.574 5.574 5.134 0.440 RESID 354 (S): C 173.380 173.380 174.140 -0.760 RESID 354 (S): CA 56.788 56.788 56.853 -0.065 RESID 354 (S): CB 67.119 67.119 66.235 0.884 RESID 354 (S): H 9.462 9.462 9.208 0.254 RESID 355 (N): N 114.875 114.875 118.807 -3.932 RESID 355 (N): HA 4.376 4.376 4.284 0.092 RESID 355 (N): C 174.593 174.593 174.053 0.540 RESID 355 (N): CA 53.733 53.733 54.199 -0.466 RESID 355 (N): CB 38.325 38.325 37.741 0.584 RESID 355 (N): H 8.566 8.566 8.569 -0.003 RESID 356 (L): N 115.330 115.330 119.389 -4.059 RESID 356 (L): HA 4.252 4.252 4.419 -0.167 RESID 356 (L): CA 54.227 54.227 54.179 0.048 RESID 356 (L): CB 40.986 40.986 41.694 -0.708 RESID 356 (L): H 8.783 8.783 7.868 0.915 RESID 357 (P): HA 4.462 4.462 4.142 0.320 RESID 357 (P): CA 62.861 62.861 62.377 0.484 RESID 357 (P): CB 31.705 31.705 32.414 -0.709 RESID 358 (F): HA 4.477 4.477 4.485 -0.008 RESID 358 (F): CA 58.773 58.773 58.795 -0.022 RESID 358 (F): CB 37.249 37.249 38.076 -0.827 RESID 358 (F): H 9.179 9.179 8.311 0.868 RESID 359 (S): N 112.113 112.113 114.192 -2.079 RESID 359 (S): HA 4.322 4.322 4.454 -0.132 RESID 359 (S): C 174.469 174.469 174.737 -0.268 RESID 359 (S): CA 58.445 58.445 58.670 -0.225 RESID 359 (S): CB 63.157 63.157 63.135 0.022 RESID 359 (S): H 7.886 7.886 8.083 -0.197 RESID 360 (T): N 120.161 120.161 117.878 2.283 RESID 360 (T): HA 3.985 3.985 4.483 -0.498 RESID 360 (T): C 172.629 172.629 173.378 -0.749 RESID 360 (T): CA 65.828 65.828 64.347 1.481 RESID 360 (T): CB 69.263 69.263 69.843 -0.580 RESID 360 (T): H 7.578 7.578 7.434 0.144 RESID 361 (A): N 131.908 131.908 127.841 4.067 RESID 361 (A): HA 4.858 4.858 4.751 0.107 RESID 361 (A): C 178.432 178.432 177.909 0.523 RESID 361 (A): CB 21.595 21.595 21.352 0.243 RESID 361 (A): H 9.728 9.728 8.098 1.630 RESID 362 (R): N 123.089 123.089 119.866 3.223 RESID 362 (R): HA 3.742 3.742 3.995 -0.253 RESID 362 (R): C 178.911 178.911 178.015 0.896 RESID 362 (R): CA 61.052 61.052 59.731 1.321 RESID 362 (R): CB 29.222 29.222 30.166 -0.944 RESID 362 (R): H 9.146 9.146 8.854 0.292 RESID 363 (S): N 110.693 110.693 113.455 -2.762 RESID 363 (S): HA 4.245 4.245 4.421 -0.176 RESID 363 (S): C 177.428 177.428 175.835 1.593 RESID 363 (S): CA 61.746 61.746 60.515 1.231 RESID 363 (S): CB 61.841 61.841 62.738 -0.897 RESID 363 (S): H 8.542 8.542 8.362 0.180 RESID 364 (D): N 120.802 120.802 121.361 -0.559 RESID 364 (D): HA 4.506 4.506 4.657 -0.151 RESID 364 (D): C 178.851 178.851 177.128 1.723 RESID 364 (D): CA 57.314 57.314 55.820 1.494 RESID 364 (D): CB 41.201 41.201 41.002 0.199 RESID 364 (D): H 7.324 7.324 7.821 -0.497 RESID 365 (L): N 116.278 116.278 118.925 -2.647 RESID 365 (L): HA 3.986 3.986 4.171 -0.185 RESID 365 (L): C 179.427 179.427 178.073 1.354 RESID 365 (L): CA 57.272 57.272 57.412 -0.140 RESID 365 (L): CB 41.145 41.145 42.024 -0.879 RESID 365 (L): H 7.860 7.860 7.481 0.379 RESID 366 (F): N 117.171 117.171 116.667 0.504 RESID 366 (F): HA 3.865 3.865 4.264 -0.399 RESID 366 (F): C 178.806 178.806 177.459 1.347 RESID 366 (F): CA 62.476 62.476 61.000 1.476 RESID 366 (F): CB 38.288 38.288 37.675 0.613 RESID 366 (F): H 7.327 7.327 7.920 -0.593 RESID 367 (D): N 120.564 120.564 119.888 0.676 RESID 367 (D): HA 4.480 4.480 4.530 -0.050 RESID 367 (D): C 176.534 176.534 177.450 -0.916 RESID 367 (D): CA 57.056 57.056 57.330 -0.274 RESID 367 (D): CB 40.638 40.638 41.293 -0.655 RESID 367 (D): H 7.445 7.445 8.286 -0.841 RESID 368 (L): N 119.432 119.432 114.063 5.369 RESID 368 (L): HA 4.025 4.025 4.304 -0.279 RESID 368 (L): C 176.145 176.145 177.805 -1.660 RESID 368 (L): CA 56.873 56.873 55.833 1.040 RESID 368 (L): CB 43.319 43.319 42.277 1.042 RESID 368 (L): H 7.606 7.606 7.426 0.180 RESID 369 (F): N 112.071 112.071 118.089 -6.018 RESID 369 (F): HA 4.232 4.232 4.548 -0.316 RESID 369 (F): C 178.931 178.931 178.370 0.561 RESID 369 (F): CA 59.997 59.997 60.835 -0.838 RESID 369 (F): CB 38.252 38.252 39.871 -1.619 RESID 369 (F): H 8.345 8.345 8.486 -0.141 RESID 370 (G): N 112.888 112.888 108.089 4.799 RESID 370 (G): CA 47.798 47.798 47.460 0.338 RESID 370 (G): H 7.930 7.930 8.682 -0.752 RESID 371 (P): HA 4.303 4.303 4.605 -0.302 RESID 371 (P): C 177.165 177.165 176.776 0.389 RESID 371 (P): CA 64.983 64.983 63.546 1.437 RESID 371 (P): CB 31.938 31.938 31.585 0.353 RESID 372 (I): N 114.504 114.504 117.862 -3.358 RESID 372 (I): HA 3.768 3.768 4.223 -0.455 RESID 372 (I): C 175.350 175.350 177.010 -1.660 RESID 372 (I): CA 61.367 61.367 61.771 -0.404 RESID 372 (I): CB 37.369 37.369 38.371 -1.002 RESID 372 (I): H 6.958 6.958 8.039 -1.081 RESID 373 (G): N 104.318 104.318 106.084 -1.766 RESID 373 (G): C 170.883 170.883 172.347 -1.464 RESID 373 (G): CA 44.944 44.944 45.257 -0.313 RESID 373 (G): H 7.378 7.378 7.527 -0.149 RESID 374 (K): N 117.509 117.509 123.129 -5.620 RESID 374 (K): HA 4.189 4.189 4.667 -0.478 RESID 374 (K): C 176.856 176.856 175.742 1.114 RESID 374 (K): CA 58.072 58.072 55.177 2.895 RESID 374 (K): CB 32.810 32.810 32.922 -0.112 RESID 374 (K): H 8.142 8.142 8.360 -0.218 RESID 375 (I): N 128.142 128.142 127.438 0.704 RESID 375 (I): HA 4.034 4.034 3.252 0.782 RESID 375 (I): C 176.114 176.114 176.436 -0.322 RESID 375 (I): CA 60.410 60.410 62.163 -1.752 RESID 375 (I): CB 40.568 40.568 37.238 3.330 RESID 375 (I): H 8.618 8.618 8.557 0.061 RESID 376 (N): N 125.368 125.368 127.112 -1.744 RESID 376 (N): HA 4.741 4.741 4.639 0.102 RESID 376 (N): C 175.240 175.240 174.713 0.527 RESID 376 (N): CA 53.588 53.588 53.952 -0.364 RESID 376 (N): CB 39.260 39.260 39.706 -0.446 RESID 376 (N): H 8.887 8.887 8.841 0.046 RESID 377 (N): N 115.475 115.475 115.650 -0.175 RESID 377 (N): HA 4.583 4.583 4.788 -0.205 RESID 377 (N): C 171.812 171.812 172.333 -0.521 RESID 377 (N): CA 52.860 52.860 52.954 -0.094 RESID 377 (N): CB 45.153 45.153 41.971 3.182 RESID 377 (N): H 7.318 7.318 7.823 -0.505 RESID 378 (A): N 123.304 123.304 120.772 2.532 RESID 378 (A): HA 4.936 4.936 4.758 0.178 RESID 378 (A): C 174.171 174.171 174.684 -0.513 RESID 378 (A): CA 52.279 52.279 51.627 0.652 RESID 378 (A): CB 21.364 21.364 21.557 -0.193 RESID 378 (A): H 8.599 8.599 8.115 0.484 RESID 379 (E): N 115.865 115.865 118.616 -2.751 RESID 379 (E): HA 4.703 4.703 4.692 0.011 RESID 379 (E): C 175.279 175.279 174.439 0.840 RESID 379 (E): CA 53.706 53.706 54.954 -1.248 RESID 379 (E): CB 34.662 34.662 34.571 0.091 RESID 379 (E): H 8.281 8.281 8.802 -0.521 RESID 380 (L): N 121.221 121.221 121.676 -0.455 RESID 380 (L): HA 4.740 4.740 4.743 -0.003 RESID 380 (L): C 177.196 177.196 176.860 0.336 RESID 380 (L): CA 53.694 53.694 53.518 0.176 RESID 380 (L): CB 42.181 42.181 43.241 -1.060 RESID 380 (L): H 9.226 9.226 8.591 0.635 RESID 381 (K): N 125.411 125.411 125.047 0.364 RESID 381 (K): HA 4.661 4.661 4.470 0.191 RESID 381 (K): CA 53.835 53.835 54.675 -0.840 RESID 381 (K): CB 34.425 34.425 33.240 1.185 RESID 381 (K): H 8.666 8.666 8.508 0.158 RESID 382 (P): HA 4.892 4.892 4.421 0.471 RESID 382 (P): C 175.862 175.862 176.025 -0.163 RESID 382 (P): CA 62.380 62.380 62.956 -0.576 RESID 382 (P): CB 33.002 33.002 32.658 0.343 RESID 383 (Q): N 116.126 116.126 118.657 -2.531 RESID 383 (Q): HA 4.674 4.674 4.503 0.171 RESID 383 (Q): CA 55.004 55.004 55.720 -0.716 RESID 383 (Q): CB 31.028 31.028 30.879 0.149 RESID 383 (Q): H 8.730 8.730 8.231 0.499 RESID 384 (E): N 122.808 122.808 126.945 -4.137 RESID 384 (E): HA 4.094 4.094 4.099 -0.005 RESID 384 (E): CA 59.023 59.023 58.737 0.286 RESID 384 (E): CB 30.110 30.110 29.439 0.671 RESID 384 (E): H 8.775 8.775 8.977 -0.202 RESID 385 (N): N 116.384 116.384 116.373 0.011 RESID 385 (N): HA 4.521 4.521 4.669 -0.148 RESID 385 (N): C 176.919 176.919 175.967 0.952 RESID 385 (N): CA 53.173 53.173 53.005 0.168 RESID 385 (N): CB 37.502 37.502 38.580 -1.078 RESID 385 (N): H 8.669 8.669 7.890 0.779 RESID 386 (G): N 106.569 106.569 106.773 -0.204 RESID 386 (G): C 174.412 174.412 174.140 0.272 RESID 386 (G): CA 45.845 45.845 45.283 0.562 RESID 386 (G): H 8.202 8.202 7.839 0.363 RESID 387 (Q): N 120.270 120.270 120.627 -0.357 RESID 387 (Q): HA 4.590 4.590 4.510 0.080 RESID 387 (Q): CA 53.497 53.497 53.188 0.309 RESID 387 (Q): CB 27.754 27.754 29.124 -1.370 RESID 387 (Q): H 7.998 7.998 8.007 -0.009 RESID 388 (P): HA 4.526 4.526 4.489 0.037 RESID 388 (P): C 176.554 176.554 177.070 -0.516 RESID 388 (P): CA 63.055 63.055 62.957 0.098 RESID 388 (P): CB 32.368 32.368 32.678 -0.310 RESID 389 (T): N 108.985 108.985 115.401 -6.416 RESID 389 (T): HA 4.292 4.292 4.421 -0.129 RESID 389 (T): C 177.599 177.599 176.123 1.476 RESID 389 (T): CA 61.723 61.723 61.563 0.160 RESID 389 (T): CB 71.140 71.140 69.290 1.850 RESID 389 (T): H 8.449 8.449 8.796 -0.347 RESID 390 (G): N 113.310 113.310 109.403 3.907 RESID 390 (G): C 172.086 172.086 173.512 -1.426 RESID 390 (G): CA 46.834 46.834 45.307 1.527 RESID 390 (G): H 9.049 9.049 8.742 0.307 RESID 391 (V): N 119.036 119.036 120.238 -1.202 RESID 391 (V): HA 5.171 5.171 4.812 0.359 RESID 391 (V): C 174.787 174.787 174.192 0.595 RESID 391 (V): CA 60.070 60.070 61.005 -0.935 RESID 391 (V): CB 34.197 34.197 35.338 -1.141 RESID 391 (V): H 7.809 7.809 7.408 0.401 RESID 392 (A): N 126.730 126.730 128.786 -2.056 RESID 392 (A): HA 5.112 5.112 5.275 -0.163 RESID 392 (A): C 174.237 174.237 175.205 -0.968 RESID 392 (A): CA 49.720 49.720 49.505 0.214 RESID 392 (A): CB 25.613 25.613 22.239 3.374 RESID 392 (A): H 9.107 9.107 8.925 0.182 RESID 393 (V): N 117.635 117.635 120.468 -2.833 RESID 393 (V): HA 4.950 4.950 5.125 -0.175 RESID 393 (V): C 174.280 174.280 175.099 -0.819 RESID 393 (V): CA 60.457 60.457 61.127 -0.670 RESID 393 (V): CB 34.420 34.420 34.393 0.027 RESID 393 (V): H 8.300 8.300 8.929 -0.629 RESID 394 (V): N 126.499 126.499 124.618 1.881 RESID 394 (V): HA 4.213 4.213 4.785 -0.572 RESID 394 (V): C 172.839 172.839 174.415 -1.576 RESID 394 (V): CA 60.812 60.812 60.388 0.424 RESID 394 (V): CB 34.885 34.885 36.054 -1.169 RESID 394 (V): H 8.745 8.745 9.145 -0.400 RESID 395 (E): N 127.182 127.182 122.067 5.115 RESID 395 (E): HA 4.341 4.341 5.018 -0.677 RESID 395 (E): C 175.731 175.731 174.375 1.356 RESID 395 (E): CA 53.829 53.829 54.957 -1.128 RESID 395 (E): CB 32.740 32.740 34.141 -1.401 RESID 395 (E): H 8.859 8.859 8.796 0.063 RESID 396 (Y): N 128.326 128.326 125.720 2.606 RESID 396 (Y): HA 4.678 4.678 4.933 -0.255 RESID 396 (Y): C 175.308 175.308 175.171 0.137 RESID 396 (Y): CA 59.814 59.814 57.573 2.241 RESID 396 (Y): CB 39.262 39.262 41.956 -2.694 RESID 396 (Y): H 8.447 8.447 8.608 -0.161 RESID 397 (E): N 120.666 120.666 121.339 -0.673 RESID 397 (E): HA 4.092 4.092 4.252 -0.160 RESID 397 (E): C 175.741 175.741 176.285 -0.544 RESID 397 (E): CA 58.906 58.906 58.782 0.124 RESID 397 (E): CB 30.293 30.293 30.854 -0.561 RESID 397 (E): H 7.903 7.903 8.565 -0.662 RESID 398 (N): N 115.019 115.019 116.004 -0.985 RESID 398 (N): HA 5.046 5.046 4.944 0.102 RESID 398 (N): C 175.515 175.515 175.046 0.469 RESID 398 (N): CA 51.740 51.740 52.239 -0.499 RESID 398 (N): CB 40.642 40.642 40.708 -0.066 RESID 398 (N): H 9.397 9.397 7.930 1.467 RESID 399 (L): N 128.010 128.010 123.709 4.301 RESID 399 (L): HA 4.044 4.044 4.294 -0.250 RESID 399 (L): C 177.676 177.676 178.553 -0.877 RESID 399 (L): CA 58.347 58.347 57.665 0.682 RESID 399 (L): CB 42.456 42.456 42.335 0.121 RESID 399 (L): H 8.654 8.654 9.003 -0.349 RESID 400 (V): N 110.788 110.788 116.012 -5.224 RESID 400 (V): HA 4.054 4.054 3.862 0.192 RESID 400 (V): C 177.821 177.821 177.054 0.767 RESID 400 (V): CA 64.440 64.440 65.368 -0.928 RESID 400 (V): CB 31.257 31.257 30.816 0.441 RESID 400 (V): H 7.925 7.925 7.895 0.030 RESID 401 (D): N 122.075 122.075 121.347 0.728 RESID 401 (D): HA 4.432 4.432 4.332 0.100 RESID 401 (D): C 176.801 176.801 177.649 -0.848 RESID 401 (D): CA 56.569 56.569 56.429 0.140 RESID 401 (D): CB 39.589 39.589 40.364 -0.775 RESID 401 (D): H 7.163 7.163 7.784 -0.621 RESID 402 (A): N 123.673 123.673 122.531 1.142 RESID 402 (A): HA 3.680 3.680 3.677 0.003 RESID 402 (A): C 179.290 179.290 178.930 0.360 RESID 402 (A): CA 55.829 55.829 55.038 0.791 RESID 402 (A): CB 18.024 18.024 18.559 -0.535 RESID 402 (A): H 7.040 7.040 7.735 -0.695 RESID 403 (D): N 115.375 115.375 119.104 -3.729 RESID 403 (D): HA 4.264 4.264 4.458 -0.194 RESID 403 (D): C 179.556 179.556 178.399 1.157 RESID 403 (D): CA 57.170 57.170 57.483 -0.313 RESID 403 (D): CB 40.371 40.371 41.041 -0.670 RESID 403 (D): H 8.143 8.143 8.012 0.131 RESID 404 (F): N 120.618 120.618 119.532 1.086 RESID 404 (F): HA 4.352 4.352 4.168 0.184 RESID 404 (F): C 176.521 176.521 177.623 -1.102 RESID 404 (F): CA 60.078 60.078 61.477 -1.399 RESID 404 (F): CB 38.732 38.732 38.918 -0.186 RESID 404 (F): H 7.969 7.969 7.849 0.120 RESID 405 (C): N 120.485 120.485 117.831 2.654 RESID 405 (C): HA 3.716 3.716 3.938 -0.222 RESID 405 (C): C 176.162 176.162 176.795 -0.633 RESID 405 (C): CA 63.307 63.307 63.796 -0.489 RESID 405 (C): CB 26.159 26.159 26.125 0.034 RESID 405 (C): H 8.469 8.469 7.899 0.570 RESID 406 (I): N 116.809 116.809 118.295 -1.486 RESID 406 (I): HA 3.320 3.320 3.800 -0.480 RESID 406 (I): C 178.177 178.177 177.601 0.576 RESID 406 (I): CA 65.410 65.410 64.181 1.229 RESID 406 (I): CB 38.091 38.091 37.225 0.866 RESID 406 (I): H 7.326 7.326 7.420 -0.094 RESID 407 (Q): N 116.691 116.691 117.931 -1.240 RESID 407 (Q): HA 3.932 3.932 4.083 -0.151 RESID 407 (Q): C 178.126 178.126 177.320 0.806 RESID 407 (Q): CA 58.698 58.698 57.893 0.805 RESID 407 (Q): CB 28.988 28.988 28.267 0.721 RESID 407 (Q): H 7.372 7.372 7.684 -0.312 RESID 408 (K): N 116.463 116.463 116.854 -0.391 RESID 408 (K): HA 4.103 4.103 4.209 -0.106 RESID 408 (K): C 178.435 178.435 177.680 0.755 RESID 408 (K): CA 57.639 57.639 57.997 -0.358 RESID 408 (K): CB 33.506 33.506 33.585 -0.079 RESID 408 (K): H 8.554 8.554 7.738 0.816 RESID 409 (L): N 114.998 114.998 116.512 -1.514 RESID 409 (L): HA 4.525 4.525 4.301 0.224 RESID 409 (L): C 177.486 177.486 177.402 0.084 RESID 409 (L): CA 54.712 54.712 55.142 -0.429 RESID 409 (L): CB 43.404 43.404 42.032 1.372 RESID 409 (L): H 8.490 8.490 8.158 0.332 RESID 410 (N): N 118.029 118.029 119.436 -1.407 RESID 410 (N): HA 4.506 4.506 4.624 -0.118 RESID 410 (N): C 177.314 177.314 174.802 2.512 RESID 410 (N): CA 56.026 56.026 53.384 2.642 RESID 410 (N): CB 38.405 38.405 37.138 1.267 RESID 410 (N): H 7.682 7.682 8.409 -0.727 RESID 411 (N): N 122.018 122.018 112.986 9.032 RESID 411 (N): HA 4.445 4.445 4.558 -0.113 RESID 411 (N): C 175.464 175.464 174.248 1.216 RESID 411 (N): CA 55.517 55.517 53.704 1.813 RESID 411 (N): CB 37.801 37.801 38.605 -0.804 RESID 411 (N): H 9.100 9.100 8.353 0.747 RESID 412 (Y): N 122.658 122.658 124.172 -1.514 RESID 412 (Y): HA 4.299 4.299 4.334 -0.035 RESID 412 (Y): C 174.194 174.194 174.572 -0.378 RESID 412 (Y): CA 58.425 58.425 59.605 -1.180 RESID 412 (Y): CB 40.700 40.700 38.782 1.918 RESID 412 (Y): H 8.023 8.023 7.956 0.067 RESID 413 (N): N 125.649 125.649 126.050 -0.401 RESID 413 (N): HA 4.768 4.768 4.783 -0.015 RESID 413 (N): C 172.571 172.571 173.552 -0.981 RESID 413 (N): CB 38.305 38.305 39.282 -0.977 RESID 413 (N): H 7.752 7.752 8.211 -0.459 RESID 414 (Y): N 129.272 129.272 127.942 1.330 RESID 414 (Y): HA 4.748 4.748 4.446 0.302 RESID 414 (Y): C 175.108 175.108 175.463 -0.355 RESID 414 (Y): CB 40.837 40.837 41.267 -0.430 RESID 414 (Y): H 8.886 8.886 8.869 0.017 RESID 415 (G): N 115.011 115.011 116.038 -1.027 RESID 415 (G): C 175.043 175.043 174.715 0.328 RESID 415 (G): CA 46.805 46.805 45.311 1.494 RESID 415 (G): H 8.537 8.537 8.680 -0.143 RESID 416 (G): N 104.798 104.798 107.197 -2.399 RESID 416 (G): C 174.338 174.338 174.208 0.130 RESID 416 (G): CA 45.058 45.058 44.646 0.412 RESID 416 (G): H 7.790 7.790 8.020 -0.230 RESID 417 (C): N 120.490 120.490 121.148 -0.658 RESID 417 (C): HA 4.484 4.484 4.650 -0.166 RESID 417 (C): C 173.147 173.147 174.444 -1.297 RESID 417 (C): CA 58.131 58.131 57.327 0.804 RESID 417 (C): CB 30.636 30.636 28.911 1.725 RESID 417 (C): H 7.554 7.554 7.767 -0.213 RESID 418 (S): N 117.407 117.407 120.970 -3.563 RESID 418 (S): HA 4.653 4.653 4.785 -0.132 RESID 418 (S): C 175.139 175.139 174.233 0.906 RESID 418 (S): CA 57.067 57.067 57.812 -0.745 RESID 418 (S): CB 62.571 62.571 63.627 -1.056 RESID 418 (S): H 8.395 8.395 8.707 -0.312 RESID 419 (L): N 129.091 129.091 128.945 0.146 RESID 419 (L): HA 4.341 4.341 4.652 -0.311 RESID 419 (L): C 177.225 177.225 175.871 1.354 RESID 419 (L): CA 56.258 56.258 54.358 1.900 RESID 419 (L): CB 42.033 42.033 42.922 -0.889 RESID 419 (L): H 9.033 9.033 8.855 0.178 RESID 420 (Q): N 120.940 120.940 120.146 0.794 RESID 420 (Q): HA 5.014 5.014 5.080 -0.066 RESID 420 (Q): C 175.116 175.116 175.496 -0.380 RESID 420 (Q): CA 54.237 54.237 54.585 -0.348 RESID 420 (Q): CB 29.100 29.100 31.329 -2.229 RESID 420 (Q): H 8.241 8.241 8.660 -0.419 RESID 421 (I): N 126.540 126.540 124.852 1.688 RESID 421 (I): HA 5.344 5.344 5.350 -0.006 RESID 421 (I): C 173.854 173.854 175.255 -1.401 RESID 421 (I): CA 59.574 59.574 59.220 0.354 RESID 421 (I): CB 40.541 40.541 40.901 -0.360 RESID 421 (I): H 8.741 8.741 9.257 -0.516 RESID 422 (S): N 119.871 119.871 119.615 0.256 RESID 422 (S): HA 4.529 4.529 4.833 -0.304 RESID 422 (S): C 173.629 173.629 172.720 0.909 RESID 422 (S): CA 56.844 56.844 56.775 0.069 RESID 422 (S): CB 66.225 66.225 65.655 0.570 RESID 422 (S): H 9.059 9.059 9.240 -0.181 RESID 423 (Y): N 118.624 118.624 121.785 -3.161 RESID 423 (Y): HA 4.907 4.907 4.845 0.062 RESID 423 (Y): C 176.598 176.598 176.637 -0.039 RESID 423 (Y): CA 59.203 59.203 59.528 -0.325 RESID 423 (Y): CB 38.303 38.303 39.391 -1.088 RESID 423 (Y): H 8.199 8.199 8.817 -0.618 RESID 424 (A): N 124.195 124.195 129.877 -5.682 RESID 424 (A): HA 4.544 4.544 4.827 -0.283 RESID 424 (A): C 177.120 177.120 177.143 -0.023 RESID 424 (A): CA 51.836 51.836 51.870 -0.034 RESID 424 (A): CB 20.106 20.106 19.240 0.866 RESID 424 (A): H 9.262 9.262 8.638 0.624 RESID 425 (R): N 122.152 122.152 126.068 -3.916 RESID 425 (R): HA 4.502 4.502 4.111 0.391 RESID 425 (R): C 174.676 174.676 176.329 -1.653 RESID 425 (R): CA 54.885 54.885 58.947 -4.062 RESID 425 (R): CB 32.669 32.669 30.797 1.872 RESID 425 (R): H 9.267 9.267 8.562 0.705 RESID 426 (R): N 126.084 126.084 121.328 4.756 RESID 426 (R): HA 4.658 4.658 4.398 0.260 RESID 426 (R): C 174.748 174.748 174.797 -0.049 RESID 426 (R): CA 55.370 55.370 54.416 0.954 RESID 426 (R): CB 31.433 31.433 28.610 2.824 RESID 426 (R): H 8.598 8.598 8.134 0.464 N HA C CA CB H RESID 329 (H): ----- -0.204 0.406 0.443 -1.448 ----- RESID 330 (I): 0.277 -0.301 0.878 0.559 -0.616 0.078 RESID 331 (D): 4.529 -0.086 -0.858 -0.485 -1.270 0.559 RESID 332 (E): 3.686 0.072 -0.511 -0.572 1.326 0.421 RESID 333 (T): -0.143 -0.063 0.615 0.285 0.151 0.099 RESID 334 (A): 2.896 -0.126 1.539 0.719 0.433 0.444 RESID 335 (A): 0.182 -0.244 0.098 0.154 -0.491 0.352 RESID 336 (K): -2.684 0.108 0.401 -0.680 -0.111 0.308 RESID 337 (F): 3.277 -0.065 -0.504 1.046 1.126 -0.268 RESID 338 (T): -7.693 -0.318 0.088 -0.653 -0.319 -0.247 RESID 339 (E): 2.450 -0.109 0.448 1.111 -0.679 -0.940 RESID 340 (G): 0.904 ----- -1.059 0.759 ----- 0.131 RESID 341 (V): -3.911 0.351 -0.158 0.179 -0.803 -0.009 RESID 342 (N): 5.952 0.009 ----- ----- 1.980 0.724 RESID 343 (P): ----- 0.122 0.121 -0.923 -0.096 ----- RESID 344 (G): -2.300 ----- 1.809 2.660 ----- 0.036 RESID 345 (G): -0.378 ----- 0.718 0.292 ----- 0.838 RESID 346 (D): -1.078 0.065 -0.639 -0.136 0.382 0.181 RESID 347 (R): -1.050 -1.693 0.506 0.984 3.027 0.147 RESID 348 (N): 7.305 0.050 -5.117 -1.747 -0.358 -0.633 RESID 349 (C): 2.441 -0.347 0.140 4.008 0.813 -0.068 RESID 350 (F): -3.933 -0.078 -1.128 0.067 -0.302 0.167 RESID 351 (I): 0.257 0.278 -1.086 -1.566 1.937 0.390 RESID 352 (Y): -1.823 -0.193 -0.780 ----- 0.877 0.225 RESID 353 (C): 0.627 0.264 -0.523 -0.397 -0.918 0.167 RESID 354 (S): -0.866 0.440 -0.760 -0.065 0.884 0.254 RESID 355 (N): -3.932 0.092 0.540 -0.466 0.584 -0.003 RESID 356 (L): -4.059 -0.167 ----- 0.048 -0.708 0.915 RESID 357 (P): ----- 0.320 ----- 0.484 -0.709 ----- RESID 358 (F): ----- -0.008 ----- -0.022 -0.827 0.868 RESID 359 (S): -2.079 -0.132 -0.268 -0.225 0.022 -0.197 RESID 360 (T): 2.283 -0.498 -0.749 1.481 -0.580 0.144 RESID 361 (A): 4.067 0.107 0.523 ----- 0.243 1.630 RESID 362 (R): 3.223 -0.253 0.896 1.321 -0.944 0.292 RESID 363 (S): -2.762 -0.176 1.593 1.231 -0.897 0.180 RESID 364 (D): -0.559 -0.151 1.723 1.494 0.199 -0.497 RESID 365 (L): -2.647 -0.185 1.354 -0.140 -0.879 0.379 RESID 366 (F): 0.504 -0.399 1.347 1.476 0.613 -0.593 RESID 367 (D): 0.676 -0.050 -0.916 -0.274 -0.655 -0.841 RESID 368 (L): 5.369 -0.279 -1.660 1.040 1.042 0.180 RESID 369 (F): -6.018 -0.316 0.561 -0.838 -1.619 -0.141 RESID 370 (G): 4.799 ----- ----- 0.338 ----- -0.752 RESID 371 (P): ----- -0.302 0.389 1.437 0.353 ----- RESID 372 (I): -3.358 -0.455 -1.660 -0.404 -1.002 -1.081 RESID 373 (G): -1.766 ----- -1.464 -0.313 ----- -0.149 RESID 374 (K): -5.620 -0.478 1.114 2.895 -0.112 -0.218 RESID 375 (I): 0.704 0.782 -0.322 -1.752 3.330 0.061 RESID 376 (N): -1.744 0.102 0.527 -0.364 -0.446 0.046 RESID 377 (N): -0.175 -0.205 -0.521 -0.094 3.182 -0.505 RESID 378 (A): 2.532 0.178 -0.513 0.652 -0.193 0.484 RESID 379 (E): -2.751 0.011 0.840 -1.248 0.091 -0.521 RESID 380 (L): -0.455 -0.003 0.336 0.176 -1.060 0.635 RESID 381 (K): 0.364 0.191 ----- -0.840 1.185 0.158 RESID 382 (P): ----- 0.471 -0.163 -0.576 0.343 ----- RESID 383 (Q): -2.531 0.171 ----- -0.716 0.149 0.499 RESID 384 (E): -4.137 -0.005 ----- 0.286 0.671 -0.202 RESID 385 (N): 0.011 -0.148 0.952 0.168 -1.078 0.779 RESID 386 (G): -0.204 ----- 0.272 0.562 ----- 0.363 RESID 387 (Q): -0.357 0.080 ----- 0.309 -1.370 -0.009 RESID 388 (P): ----- 0.037 -0.516 0.098 -0.310 ----- RESID 389 (T): -6.416 -0.129 1.476 0.160 1.850 -0.347 RESID 390 (G): 3.907 ----- -1.426 1.527 ----- 0.307 RESID 391 (V): -1.202 0.359 0.595 -0.935 -1.141 0.401 RESID 392 (A): -2.056 -0.163 -0.968 0.214 3.374 0.182 RESID 393 (V): -2.833 -0.175 -0.819 -0.670 0.027 -0.629 RESID 394 (V): 1.881 -0.572 -1.576 0.424 -1.169 -0.400 RESID 395 (E): 5.115 -0.677 1.356 -1.128 -1.401 0.063 RESID 396 (Y): 2.606 -0.255 0.137 2.241 -2.694 -0.161 RESID 397 (E): -0.673 -0.160 -0.544 0.124 -0.561 -0.662 RESID 398 (N): -0.985 0.102 0.469 -0.499 -0.066 1.467 RESID 399 (L): 4.301 -0.250 -0.877 0.682 0.121 -0.349 RESID 400 (V): -5.224 0.192 0.767 -0.928 0.441 0.030 RESID 401 (D): 0.728 0.100 -0.848 0.140 -0.775 -0.621 RESID 402 (A): 1.142 0.003 0.360 0.791 -0.535 -0.695 RESID 403 (D): -3.729 -0.194 1.157 -0.313 -0.670 0.131 RESID 404 (F): 1.086 0.184 -1.102 -1.399 -0.186 0.120 RESID 405 (C): 2.654 -0.222 -0.633 -0.489 0.034 0.570 RESID 406 (I): -1.486 -0.480 0.576 1.229 0.866 -0.094 RESID 407 (Q): -1.240 -0.151 0.806 0.805 0.721 -0.312 RESID 408 (K): -0.391 -0.106 0.755 -0.358 -0.079 0.816 RESID 409 (L): -1.514 0.224 0.084 -0.429 1.372 0.332 RESID 410 (N): -1.407 -0.118 2.512 2.642 1.267 -0.727 RESID 411 (N): 9.032 -0.113 1.216 1.813 -0.804 0.747 RESID 412 (Y): -1.514 -0.035 -0.378 -1.180 1.918 0.067 RESID 413 (N): -0.401 -0.015 -0.981 ----- -0.977 -0.459 RESID 414 (Y): 1.330 0.302 -0.355 ----- -0.430 0.017 RESID 415 (G): -1.027 ----- 0.328 1.494 ----- -0.143 RESID 416 (G): -2.399 ----- 0.130 0.412 ----- -0.230 RESID 417 (C): -0.658 -0.166 -1.297 0.804 1.725 -0.213 RESID 418 (S): -3.563 -0.132 0.906 -0.745 -1.056 -0.312 RESID 419 (L): 0.146 -0.311 1.354 1.900 -0.889 0.178 RESID 420 (Q): 0.794 -0.066 -0.380 -0.348 -2.229 -0.419 RESID 421 (I): 1.688 -0.006 -1.401 0.354 -0.360 -0.516 RESID 422 (S): 0.256 -0.304 0.909 0.069 0.570 -0.181 RESID 423 (Y): -3.161 0.062 -0.039 -0.325 -1.088 -0.618 RESID 424 (A): -5.682 -0.283 -0.023 -0.034 0.866 0.624 RESID 425 (R): -3.916 0.391 -1.653 -4.062 1.872 0.705 RESID 426 (R): 4.756 0.260 -0.049 0.954 2.824 0.464 DATA CS_STAT_INFO N RMS: 3.144 ppm Count: 91 Average Difference: 0.239 +/- 3.152 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 108 Average Difference: 0.033 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 89 Average Difference: 0.007 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 94 Average Difference: -0.195 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 90 Average Difference: -0.074 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 92 Average Difference: -0.048 +/- 0.503 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.791 -0.262 RESID 328 (S): CA 58.118 58.118 58.414 -0.296 RESID 328 (S): CB 64.117 64.117 63.835 0.282 RESID 329 (H): HA 4.654 4.654 4.949 -0.295 RESID 329 (H): C 173.744 173.744 173.715 0.029 RESID 329 (H): CA 56.885 56.885 55.705 1.180 RESID 329 (H): CB 30.774 30.774 30.784 -0.010 RESID 330 (I): N 122.460 122.460 118.787 3.673 RESID 330 (I): HA 4.082 4.082 4.582 -0.500 RESID 330 (I): C 175.646 175.646 176.647 -1.001 RESID 330 (I): CA 61.398 61.398 60.086 1.312 RESID 330 (I): CB 38.970 38.970 39.655 -0.685 RESID 330 (I): H 8.061 8.061 8.583 -0.522 RESID 331 (D): N 124.249 124.249 122.068 2.181 RESID 331 (D): HA 4.660 4.660 4.129 0.531 RESID 331 (D): C 176.442 176.442 178.086 -1.644 RESID 331 (D): CA 54.302 54.302 58.111 -3.809 RESID 331 (D): CB 41.269 41.269 40.710 0.559 RESID 331 (D): H 8.410 8.410 8.863 -0.453 RESID 332 (E): N 123.804 123.804 118.891 4.913 RESID 332 (E): HA 4.228 4.228 4.109 0.119 RESID 332 (E): C 177.825 177.825 178.433 -0.608 RESID 332 (E): CA 58.320 58.320 58.166 0.154 RESID 332 (E): CB 30.092 30.092 29.299 0.793 RESID 332 (E): H 8.545 8.545 8.533 0.012 RESID 333 (T): N 116.117 116.117 116.288 -0.171 RESID 333 (T): HA 4.011 4.011 3.798 0.213 RESID 333 (T): C 176.332 176.332 175.224 1.108 RESID 333 (T): CA 65.479 65.479 65.381 0.098 RESID 333 (T): CB 68.808 68.808 68.270 0.537 RESID 333 (T): H 8.226 8.226 7.838 0.388 RESID 334 (A): N 125.189 125.189 122.256 2.933 RESID 334 (A): HA 3.999 3.999 4.138 -0.139 RESID 334 (A): C 180.271 180.271 178.653 1.618 RESID 334 (A): CA 55.469 55.469 54.647 0.822 RESID 334 (A): CB 18.601 18.601 18.128 0.473 RESID 334 (A): H 8.273 8.273 7.934 0.339 RESID 335 (A): N 121.487 121.487 121.177 0.310 RESID 335 (A): HA 3.902 3.902 4.222 -0.320 RESID 335 (A): C 179.157 179.157 179.281 -0.124 RESID 335 (A): CA 55.039 55.039 54.698 0.341 RESID 335 (A): CB 18.180 18.180 18.721 -0.541 RESID 335 (A): H 8.369 8.369 7.987 0.382 RESID 336 (K): N 116.913 116.913 119.611 -2.698 RESID 336 (K): HA 4.131 4.131 4.085 0.046 RESID 336 (K): C 178.777 178.777 178.335 0.442 RESID 336 (K): CA 58.398 58.398 58.690 -0.292 RESID 336 (K): CB 32.169 32.169 32.170 -0.001 RESID 336 (K): H 8.035 8.035 7.484 0.551 RESID 337 (F): N 118.691 118.691 115.677 3.014 RESID 337 (F): HA 4.337 4.337 4.364 -0.027 RESID 337 (F): C 175.524 175.524 176.047 -0.523 RESID 337 (F): CA 60.902 60.902 59.893 1.009 RESID 337 (F): CB 40.583 40.583 39.389 1.194 RESID 337 (F): H 8.163 8.163 8.318 -0.155 RESID 338 (T): N 100.949 100.949 108.341 -7.392 RESID 338 (T): HA 4.053 4.053 4.359 -0.306 RESID 338 (T): C 174.723 174.723 174.624 0.099 RESID 338 (T): CA 61.710 61.710 62.441 -0.732 RESID 338 (T): CB 70.426 70.426 70.707 -0.281 RESID 338 (T): H 7.441 7.441 7.795 -0.354 RESID 339 (E): N 125.851 125.851 123.667 2.184 RESID 339 (E): HA 4.125 4.125 4.221 -0.096 RESID 339 (E): C 177.485 177.485 177.347 0.138 RESID 339 (E): CA 58.023 58.023 57.194 0.828 RESID 339 (E): CB 29.486 29.486 29.967 -0.481 RESID 339 (E): H 7.454 7.454 8.345 -0.891 RESID 340 (G): N 114.957 114.957 113.818 1.139 RESID 340 (G): C 173.236 173.236 174.106 -0.870 RESID 340 (G): CA 46.021 46.021 45.086 0.935 RESID 340 (G): H 9.007 9.007 8.686 0.321 RESID 341 (V): N 117.477 117.477 121.733 -4.256 RESID 341 (V): HA 4.436 4.436 4.044 0.392 RESID 341 (V): C 174.547 174.547 174.594 -0.047 RESID 341 (V): CA 62.563 62.563 62.275 0.288 RESID 341 (V): CB 31.667 31.667 32.524 -0.857 RESID 341 (V): H 7.237 7.237 7.285 -0.048 RESID 342 (N): N 127.142 127.142 120.562 6.580 RESID 342 (N): HA 4.854 4.854 4.810 0.044 RESID 342 (N): CB 42.265 42.265 40.229 2.036 RESID 342 (N): H 8.774 8.774 8.008 0.766 RESID 343 (P): HA 3.986 3.986 3.986 0.000 RESID 343 (P): C 177.433 177.433 177.428 0.005 RESID 343 (P): CA 61.945 61.945 62.635 -0.690 RESID 343 (P): CB 31.810 31.810 32.000 -0.190 RESID 344 (G): N 104.635 104.635 107.400 -2.765 RESID 344 (G): C 176.810 176.810 175.375 1.435 RESID 344 (G): CA 47.617 47.617 45.255 2.362 RESID 344 (G): H 8.084 8.084 8.020 0.064 RESID 345 (G): N 108.317 108.317 106.376 1.941 RESID 345 (G): C 173.452 173.452 173.136 0.316 RESID 345 (G): CA 44.413 44.413 44.810 -0.397 RESID 345 (G): H 8.933 8.933 8.130 0.803 RESID 346 (D): N 118.647 118.647 118.057 0.590 RESID 346 (D): HA 4.635 4.635 4.259 0.376 RESID 346 (D): C 174.546 174.546 175.043 -0.497 RESID 346 (D): CA 53.301 53.301 54.366 -1.065 RESID 346 (D): CB 42.015 42.015 40.344 1.671 RESID 346 (D): H 8.233 8.233 7.957 0.276 RESID 347 (R): N 120.155 120.155 116.935 3.220 RESID 347 (R): HA 1.291 1.291 2.425 -1.134 RESID 347 (R): C 175.352 175.352 174.260 1.092 RESID 347 (R): CA 57.308 57.308 56.111 1.196 RESID 347 (R): CB 30.369 30.369 28.419 1.950 RESID 347 (R): H 7.957 7.957 8.182 -0.225 RESID 348 (N): N 122.972 122.972 115.773 7.199 RESID 348 (N): HA 4.597 4.597 4.722 -0.125 RESID 348 (N): C 170.699 170.699 175.474 -4.775 RESID 348 (N): CA 53.554 53.554 52.259 1.295 RESID 348 (N): CB 38.940 38.940 40.185 -1.246 RESID 348 (N): H 7.257 7.257 7.522 -0.265 RESID 349 (C): N 113.504 113.504 116.400 -2.896 RESID 349 (C): HA 4.193 4.193 4.827 -0.634 RESID 349 (C): C 173.282 173.282 173.992 -0.710 RESID 349 (C): CA 63.320 63.320 57.877 5.443 RESID 349 (C): CB 28.119 28.119 28.067 0.052 RESID 349 (C): H 8.547 8.547 8.703 -0.156 RESID 350 (F): N 117.559 117.559 120.471 -2.912 RESID 350 (F): HA 5.248 5.248 5.455 -0.207 RESID 350 (F): C 174.684 174.684 175.369 -0.685 RESID 350 (F): CA 57.124 57.124 56.627 0.497 RESID 350 (F): CB 40.153 40.153 41.401 -1.248 RESID 350 (F): H 8.412 8.412 8.109 0.303 RESID 351 (I): N 121.862 121.862 121.822 0.040 RESID 351 (I): HA 4.877 4.877 4.632 0.245 RESID 351 (I): C 173.775 173.775 174.889 -1.114 RESID 351 (I): CA 56.862 56.862 58.483 -1.621 RESID 351 (I): CB 40.043 40.043 37.895 2.148 RESID 351 (I): H 9.703 9.703 9.359 0.344 RESID 352 (Y): N 127.422 127.422 129.569 -2.147 RESID 352 (Y): HA 4.729 4.729 4.805 -0.076 RESID 352 (Y): C 173.208 173.208 173.924 -0.716 RESID 352 (Y): CB 41.940 41.940 41.048 0.892 RESID 352 (Y): H 9.395 9.395 9.193 0.202 RESID 353 (C): N 128.796 128.796 127.972 0.824 RESID 353 (C): HA 5.634 5.634 5.575 0.059 RESID 353 (C): C 172.038 172.038 172.552 -0.514 RESID 353 (C): CA 55.862 55.862 56.415 -0.553 RESID 353 (C): CB 29.687 29.687 30.332 -0.645 RESID 353 (C): H 8.709 8.709 8.575 0.134 RESID 354 (S): N 122.219 122.219 122.366 -0.147 RESID 354 (S): HA 5.574 5.574 5.156 0.418 RESID 354 (S): C 173.380 173.380 173.498 -0.118 RESID 354 (S): CA 56.788 56.788 56.258 0.530 RESID 354 (S): CB 67.119 67.119 65.164 1.955 RESID 354 (S): H 9.462 9.462 9.115 0.347 RESID 355 (N): N 114.875 114.875 120.194 -5.319 RESID 355 (N): HA 4.376 4.376 4.328 0.048 RESID 355 (N): C 174.593 174.593 173.870 0.723 RESID 355 (N): CA 53.733 53.733 54.077 -0.344 RESID 355 (N): CB 38.325 38.325 37.685 0.640 RESID 355 (N): H 8.566 8.566 8.534 0.032 RESID 356 (L): N 115.330 115.330 119.570 -4.240 RESID 356 (L): HA 4.252 4.252 4.406 -0.154 RESID 356 (L): CA 54.227 54.227 54.127 0.100 RESID 356 (L): CB 40.986 40.986 41.821 -0.834 RESID 356 (L): H 8.783 8.783 7.924 0.859 RESID 357 (P): HA 4.462 4.462 4.143 0.319 RESID 357 (P): CA 62.861 62.861 62.304 0.557 RESID 357 (P): CB 31.705 31.705 32.531 -0.826 RESID 358 (F): HA 4.477 4.477 4.482 -0.005 RESID 358 (F): CA 58.773 58.773 59.152 -0.379 RESID 358 (F): CB 37.249 37.249 38.488 -1.239 RESID 358 (F): H 9.179 9.179 8.312 0.867 RESID 359 (S): N 112.113 112.113 114.566 -2.453 RESID 359 (S): HA 4.322 4.322 4.502 -0.180 RESID 359 (S): C 174.469 174.469 174.757 -0.288 RESID 359 (S): CA 58.445 58.445 58.968 -0.523 RESID 359 (S): CB 63.157 63.157 62.820 0.337 RESID 359 (S): H 7.886 7.886 8.049 -0.163 RESID 360 (T): N 120.161 120.161 118.220 1.941 RESID 360 (T): HA 3.985 3.985 4.493 -0.508 RESID 360 (T): C 172.629 172.629 173.243 -0.614 RESID 360 (T): CA 65.828 65.828 64.357 1.471 RESID 360 (T): CB 69.263 69.263 69.868 -0.605 RESID 360 (T): H 7.578 7.578 7.455 0.123 RESID 361 (A): N 131.908 131.908 127.375 4.533 RESID 361 (A): HA 4.858 4.858 4.735 0.123 RESID 361 (A): C 178.432 178.432 177.820 0.612 RESID 361 (A): CB 21.595 21.595 21.352 0.243 RESID 361 (A): H 9.728 9.728 8.078 1.650 RESID 362 (R): N 123.089 123.089 119.914 3.175 RESID 362 (R): HA 3.742 3.742 3.999 -0.257 RESID 362 (R): C 178.911 178.911 177.992 0.919 RESID 362 (R): CA 61.052 61.052 59.931 1.121 RESID 362 (R): CB 29.222 29.222 30.254 -1.032 RESID 362 (R): H 9.146 9.146 8.766 0.380 RESID 363 (S): N 110.693 110.693 112.671 -1.978 RESID 363 (S): HA 4.245 4.245 4.414 -0.169 RESID 363 (S): C 177.428 177.428 175.725 1.703 RESID 363 (S): CA 61.746 61.746 60.687 1.060 RESID 363 (S): CB 61.841 61.841 62.589 -0.748 RESID 363 (S): H 8.542 8.542 8.291 0.251 RESID 364 (D): N 120.802 120.802 120.949 -0.147 RESID 364 (D): HA 4.506 4.506 4.646 -0.140 RESID 364 (D): C 178.851 178.851 177.485 1.366 RESID 364 (D): CA 57.314 57.314 55.961 1.353 RESID 364 (D): CB 41.201 41.201 41.095 0.106 RESID 364 (D): H 7.324 7.324 7.780 -0.456 RESID 365 (L): N 116.278 116.278 118.953 -2.675 RESID 365 (L): HA 3.986 3.986 4.165 -0.179 RESID 365 (L): C 179.427 179.427 178.050 1.377 RESID 365 (L): CA 57.272 57.272 57.411 -0.139 RESID 365 (L): CB 41.145 41.145 42.036 -0.891 RESID 365 (L): H 7.860 7.860 7.482 0.378 RESID 366 (F): N 117.171 117.171 116.791 0.380 RESID 366 (F): HA 3.865 3.865 4.309 -0.444 RESID 366 (F): C 178.806 178.806 177.660 1.146 RESID 366 (F): CA 62.476 62.476 60.797 1.679 RESID 366 (F): CB 38.288 38.288 37.699 0.589 RESID 366 (F): H 7.327 7.327 7.980 -0.653 RESID 367 (D): N 120.564 120.564 119.945 0.619 RESID 367 (D): HA 4.480 4.480 4.521 -0.041 RESID 367 (D): C 176.534 176.534 177.367 -0.833 RESID 367 (D): CA 57.056 57.056 57.446 -0.390 RESID 367 (D): CB 40.638 40.638 41.141 -0.503 RESID 367 (D): H 7.445 7.445 8.313 -0.868 RESID 368 (L): N 119.432 119.432 114.611 4.821 RESID 368 (L): HA 4.025 4.025 4.338 -0.313 RESID 368 (L): C 176.145 176.145 177.506 -1.361 RESID 368 (L): CA 56.873 56.873 55.886 0.987 RESID 368 (L): CB 43.319 43.319 42.496 0.823 RESID 368 (L): H 7.606 7.606 7.382 0.224 RESID 369 (F): N 112.071 112.071 118.075 -6.004 RESID 369 (F): HA 4.232 4.232 4.529 -0.297 RESID 369 (F): C 178.931 178.931 178.352 0.579 RESID 369 (F): CA 59.997 59.997 60.871 -0.874 RESID 369 (F): CB 38.252 38.252 39.821 -1.569 RESID 369 (F): H 8.345 8.345 8.471 -0.126 RESID 370 (G): N 112.888 112.888 108.078 4.810 RESID 370 (G): CA 47.798 47.798 47.365 0.433 RESID 370 (G): H 7.930 7.930 8.702 -0.772 RESID 371 (P): HA 4.303 4.303 4.573 -0.270 RESID 371 (P): C 177.165 177.165 176.747 0.418 RESID 371 (P): CA 64.983 64.983 63.622 1.361 RESID 371 (P): CB 31.938 31.938 31.569 0.369 RESID 372 (I): N 114.504 114.504 117.487 -2.983 RESID 372 (I): HA 3.768 3.768 4.131 -0.363 RESID 372 (I): C 175.350 175.350 176.636 -1.286 RESID 372 (I): CA 61.367 61.367 61.486 -0.118 RESID 372 (I): CB 37.369 37.369 38.270 -0.901 RESID 372 (I): H 6.958 6.958 7.893 -0.935 RESID 373 (G): N 104.318 104.318 105.850 -1.532 RESID 373 (G): C 170.883 170.883 172.199 -1.316 RESID 373 (G): CA 44.944 44.944 44.929 0.015 RESID 373 (G): H 7.378 7.378 7.485 -0.107 RESID 374 (K): N 117.509 117.509 122.427 -4.918 RESID 374 (K): HA 4.189 4.189 4.501 -0.312 RESID 374 (K): C 176.856 176.856 175.714 1.142 RESID 374 (K): CA 58.072 58.072 55.803 2.269 RESID 374 (K): CB 32.810 32.810 32.507 0.303 RESID 374 (K): H 8.142 8.142 8.541 -0.399 RESID 375 (I): N 128.142 128.142 127.569 0.573 RESID 375 (I): HA 4.034 4.034 3.299 0.735 RESID 375 (I): C 176.114 176.114 176.485 -0.371 RESID 375 (I): CA 60.410 60.410 61.702 -1.292 RESID 375 (I): CB 40.568 40.568 37.260 3.308 RESID 375 (I): H 8.618 8.618 8.494 0.124 RESID 376 (N): N 125.368 125.368 127.525 -2.157 RESID 376 (N): HA 4.741 4.741 4.586 0.155 RESID 376 (N): C 175.240 175.240 174.774 0.466 RESID 376 (N): CA 53.588 53.588 54.270 -0.682 RESID 376 (N): CB 39.260 39.260 39.791 -0.531 RESID 376 (N): H 8.887 8.887 8.717 0.170 RESID 377 (N): N 115.475 115.475 115.599 -0.124 RESID 377 (N): HA 4.583 4.583 4.771 -0.188 RESID 377 (N): C 171.812 171.812 172.285 -0.473 RESID 377 (N): CA 52.860 52.860 52.986 -0.126 RESID 377 (N): CB 45.153 45.153 41.943 3.210 RESID 377 (N): H 7.318 7.318 7.656 -0.338 RESID 378 (A): N 123.304 123.304 120.973 2.331 RESID 378 (A): HA 4.936 4.936 4.722 0.214 RESID 378 (A): C 174.171 174.171 174.645 -0.474 RESID 378 (A): CA 52.279 52.279 51.641 0.638 RESID 378 (A): CB 21.364 21.364 21.514 -0.150 RESID 378 (A): H 8.599 8.599 8.121 0.478 RESID 379 (E): N 115.865 115.865 118.575 -2.710 RESID 379 (E): HA 4.703 4.703 4.676 0.027 RESID 379 (E): C 175.279 175.279 174.468 0.811 RESID 379 (E): CA 53.706 53.706 54.965 -1.258 RESID 379 (E): CB 34.662 34.662 34.494 0.168 RESID 379 (E): H 8.281 8.281 8.790 -0.509 RESID 380 (L): N 121.221 121.221 121.945 -0.724 RESID 380 (L): HA 4.740 4.740 4.705 0.035 RESID 380 (L): C 177.196 177.196 176.671 0.525 RESID 380 (L): CA 53.694 53.694 53.687 0.007 RESID 380 (L): CB 42.181 42.181 43.127 -0.945 RESID 380 (L): H 9.226 9.226 8.597 0.629 RESID 381 (K): N 125.411 125.411 124.152 1.259 RESID 381 (K): HA 4.661 4.661 4.430 0.231 RESID 381 (K): CA 53.835 53.835 54.694 -0.860 RESID 381 (K): CB 34.425 34.425 33.121 1.304 RESID 381 (K): H 8.666 8.666 8.392 0.274 RESID 382 (P): HA 4.892 4.892 4.364 0.528 RESID 382 (P): C 175.862 175.862 175.813 0.049 RESID 382 (P): CA 62.380 62.380 62.913 -0.534 RESID 382 (P): CB 33.002 33.002 32.335 0.667 RESID 383 (Q): N 116.126 116.126 118.813 -2.687 RESID 383 (Q): HA 4.674 4.674 4.513 0.161 RESID 383 (Q): CA 55.004 55.004 55.701 -0.697 RESID 383 (Q): CB 31.028 31.028 30.896 0.132 RESID 383 (Q): H 8.730 8.730 8.232 0.498 RESID 384 (E): N 122.808 122.808 127.012 -4.204 RESID 384 (E): HA 4.094 4.094 4.100 -0.006 RESID 384 (E): CA 59.023 59.023 58.743 0.280 RESID 384 (E): CB 30.110 30.110 29.437 0.673 RESID 384 (E): H 8.775 8.775 8.992 -0.217 RESID 385 (N): N 116.384 116.384 116.437 -0.053 RESID 385 (N): HA 4.521 4.521 4.659 -0.138 RESID 385 (N): C 176.919 176.919 175.988 0.931 RESID 385 (N): CA 53.173 53.173 53.054 0.119 RESID 385 (N): CB 37.502 37.502 38.605 -1.103 RESID 385 (N): H 8.669 8.669 7.911 0.758 RESID 386 (G): N 106.569 106.569 106.638 -0.069 RESID 386 (G): C 174.412 174.412 174.064 0.348 RESID 386 (G): CA 45.845 45.845 45.215 0.630 RESID 386 (G): H 8.202 8.202 7.878 0.325 RESID 387 (Q): N 120.270 120.270 120.439 -0.169 RESID 387 (Q): HA 4.590 4.590 4.526 0.064 RESID 387 (Q): CA 53.497 53.497 53.022 0.475 RESID 387 (Q): CB 27.754 27.754 29.220 -1.466 RESID 387 (Q): H 7.998 7.998 8.017 -0.019 RESID 388 (P): HA 4.526 4.526 4.496 0.030 RESID 388 (P): C 176.554 176.554 177.144 -0.590 RESID 388 (P): CA 63.055 63.055 63.004 0.051 RESID 388 (P): CB 32.368 32.368 32.734 -0.366 RESID 389 (T): N 108.985 108.985 115.828 -6.843 RESID 389 (T): HA 4.292 4.292 4.428 -0.136 RESID 389 (T): C 177.599 177.599 176.104 1.495 RESID 389 (T): CA 61.723 61.723 61.918 -0.195 RESID 389 (T): CB 71.140 71.140 69.385 1.755 RESID 389 (T): H 8.449 8.449 8.720 -0.271 RESID 390 (G): N 113.310 113.310 109.337 3.973 RESID 390 (G): C 172.086 172.086 173.493 -1.407 RESID 390 (G): CA 46.834 46.834 45.283 1.551 RESID 390 (G): H 9.049 9.049 8.739 0.310 RESID 391 (V): N 119.036 119.036 120.469 -1.433 RESID 391 (V): HA 5.171 5.171 4.824 0.347 RESID 391 (V): C 174.787 174.787 174.248 0.539 RESID 391 (V): CA 60.070 60.070 61.029 -0.959 RESID 391 (V): CB 34.197 34.197 35.134 -0.937 RESID 391 (V): H 7.809 7.809 7.434 0.375 RESID 392 (A): N 126.730 126.730 128.877 -2.147 RESID 392 (A): HA 5.112 5.112 5.286 -0.174 RESID 392 (A): C 174.237 174.237 175.201 -0.964 RESID 392 (A): CA 49.720 49.720 49.524 0.196 RESID 392 (A): CB 25.613 25.613 22.293 3.320 RESID 392 (A): H 9.107 9.107 8.915 0.192 RESID 393 (V): N 117.635 117.635 120.402 -2.767 RESID 393 (V): HA 4.950 4.950 5.160 -0.210 RESID 393 (V): C 174.280 174.280 175.068 -0.788 RESID 393 (V): CA 60.457 60.457 61.024 -0.567 RESID 393 (V): CB 34.420 34.420 34.641 -0.221 RESID 393 (V): H 8.300 8.300 8.967 -0.667 RESID 394 (V): N 126.499 126.499 124.573 1.926 RESID 394 (V): HA 4.213 4.213 4.700 -0.487 RESID 394 (V): C 172.839 172.839 174.235 -1.396 RESID 394 (V): CA 60.812 60.812 60.568 0.244 RESID 394 (V): CB 34.885 34.885 36.022 -1.137 RESID 394 (V): H 8.745 8.745 9.098 -0.353 RESID 395 (E): N 127.182 127.182 122.829 4.353 RESID 395 (E): HA 4.341 4.341 5.058 -0.717 RESID 395 (E): C 175.731 175.731 174.373 1.358 RESID 395 (E): CA 53.829 53.829 54.619 -0.790 RESID 395 (E): CB 32.740 32.740 34.251 -1.511 RESID 395 (E): H 8.859 8.859 8.882 -0.023 RESID 396 (Y): N 128.326 128.326 125.404 2.922 RESID 396 (Y): HA 4.678 4.678 4.929 -0.251 RESID 396 (Y): C 175.308 175.308 175.286 0.022 RESID 396 (Y): CA 59.814 59.814 57.589 2.225 RESID 396 (Y): CB 39.262 39.262 41.681 -2.419 RESID 396 (Y): H 8.447 8.447 8.636 -0.189 RESID 397 (E): N 120.666 120.666 122.576 -1.910 RESID 397 (E): HA 4.092 4.092 4.079 0.013 RESID 397 (E): C 175.741 175.741 176.196 -0.455 RESID 397 (E): CA 58.906 58.906 58.495 0.410 RESID 397 (E): CB 30.293 30.293 30.594 -0.301 RESID 397 (E): H 7.903 7.903 8.429 -0.526 RESID 398 (N): N 115.019 115.019 115.740 -0.721 RESID 398 (N): HA 5.046 5.046 4.927 0.119 RESID 398 (N): C 175.515 175.515 175.245 0.270 RESID 398 (N): CA 51.740 51.740 52.118 -0.378 RESID 398 (N): CB 40.642 40.642 40.944 -0.302 RESID 398 (N): H 9.397 9.397 7.942 1.455 RESID 399 (L): N 128.010 128.010 123.371 4.639 RESID 399 (L): HA 4.044 4.044 4.254 -0.210 RESID 399 (L): C 177.676 177.676 178.647 -0.971 RESID 399 (L): CA 58.347 58.347 57.959 0.388 RESID 399 (L): CB 42.456 42.456 41.904 0.552 RESID 399 (L): H 8.654 8.654 8.959 -0.305 RESID 400 (V): N 110.788 110.788 115.873 -5.085 RESID 400 (V): HA 4.054 4.054 3.857 0.197 RESID 400 (V): C 177.821 177.821 177.399 0.422 RESID 400 (V): CA 64.440 64.440 65.786 -1.346 RESID 400 (V): CB 31.257 31.257 31.012 0.245 RESID 400 (V): H 7.925 7.925 7.894 0.031 RESID 401 (D): N 122.075 122.075 121.147 0.928 RESID 401 (D): HA 4.432 4.432 4.274 0.158 RESID 401 (D): C 176.801 176.801 177.743 -0.942 RESID 401 (D): CA 56.569 56.569 56.875 -0.306 RESID 401 (D): CB 39.589 39.589 40.533 -0.944 RESID 401 (D): H 7.163 7.163 7.629 -0.466 RESID 402 (A): N 123.673 123.673 122.602 1.071 RESID 402 (A): HA 3.680 3.680 3.607 0.073 RESID 402 (A): C 179.290 179.290 178.794 0.496 RESID 402 (A): CA 55.829 55.829 54.963 0.866 RESID 402 (A): CB 18.024 18.024 18.586 -0.562 RESID 402 (A): H 7.040 7.040 7.709 -0.669 RESID 403 (D): N 115.375 115.375 118.866 -3.491 RESID 403 (D): HA 4.264 4.264 4.374 -0.110 RESID 403 (D): C 179.556 179.556 178.356 1.200 RESID 403 (D): CA 57.170 57.170 57.165 0.005 RESID 403 (D): CB 40.371 40.371 41.013 -0.642 RESID 403 (D): H 8.143 8.143 8.017 0.126 RESID 404 (F): N 120.618 120.618 119.167 1.451 RESID 404 (F): HA 4.352 4.352 4.177 0.175 RESID 404 (F): C 176.521 176.521 177.359 -0.838 RESID 404 (F): CA 60.078 60.078 61.617 -1.538 RESID 404 (F): CB 38.732 38.732 38.990 -0.258 RESID 404 (F): H 7.969 7.969 7.949 0.020 RESID 405 (C): N 120.485 120.485 117.906 2.579 RESID 405 (C): HA 3.716 3.716 3.945 -0.229 RESID 405 (C): C 176.162 176.162 176.725 -0.563 RESID 405 (C): CA 63.307 63.307 63.453 -0.146 RESID 405 (C): CB 26.159 26.159 26.311 -0.152 RESID 405 (C): H 8.469 8.469 7.701 0.768 RESID 406 (I): N 116.809 116.809 118.304 -1.495 RESID 406 (I): HA 3.320 3.320 3.780 -0.460 RESID 406 (I): C 178.177 178.177 177.607 0.570 RESID 406 (I): CA 65.410 65.410 64.201 1.209 RESID 406 (I): CB 38.091 38.091 37.192 0.899 RESID 406 (I): H 7.326 7.326 7.361 -0.035 RESID 407 (Q): N 116.691 116.691 117.865 -1.174 RESID 407 (Q): HA 3.932 3.932 4.076 -0.144 RESID 407 (Q): C 178.126 178.126 177.304 0.822 RESID 407 (Q): CA 58.698 58.698 57.866 0.832 RESID 407 (Q): CB 28.988 28.988 28.232 0.756 RESID 407 (Q): H 7.372 7.372 7.690 -0.318 RESID 408 (K): N 116.463 116.463 116.802 -0.339 RESID 408 (K): HA 4.103 4.103 4.194 -0.091 RESID 408 (K): C 178.435 178.435 177.637 0.798 RESID 408 (K): CA 57.639 57.639 58.312 -0.673 RESID 408 (K): CB 33.506 33.506 33.605 -0.099 RESID 408 (K): H 8.554 8.554 7.685 0.869 RESID 409 (L): N 114.998 114.998 116.991 -1.993 RESID 409 (L): HA 4.525 4.525 4.272 0.253 RESID 409 (L): C 177.486 177.486 177.423 0.063 RESID 409 (L): CA 54.712 54.712 55.332 -0.620 RESID 409 (L): CB 43.404 43.404 41.947 1.457 RESID 409 (L): H 8.490 8.490 8.236 0.254 RESID 410 (N): N 118.029 118.029 118.474 -0.445 RESID 410 (N): HA 4.506 4.506 4.617 -0.111 RESID 410 (N): C 177.314 177.314 174.659 2.655 RESID 410 (N): CA 56.026 56.026 53.342 2.684 RESID 410 (N): CB 38.405 38.405 37.484 0.921 RESID 410 (N): H 7.682 7.682 8.494 -0.812 RESID 411 (N): N 122.018 122.018 113.353 8.665 RESID 411 (N): HA 4.445 4.445 4.606 -0.161 RESID 411 (N): C 175.464 175.464 173.969 1.495 RESID 411 (N): CA 55.517 55.517 53.320 2.197 RESID 411 (N): CB 37.801 37.801 38.901 -1.101 RESID 411 (N): H 9.100 9.100 8.070 1.030 RESID 412 (Y): N 122.658 122.658 123.519 -0.861 RESID 412 (Y): HA 4.299 4.299 4.508 -0.209 RESID 412 (Y): C 174.194 174.194 173.968 0.226 RESID 412 (Y): CA 58.425 58.425 58.703 -0.278 RESID 412 (Y): CB 40.700 40.700 38.928 1.772 RESID 412 (Y): H 8.023 8.023 8.110 -0.087 RESID 413 (N): N 125.649 125.649 127.360 -1.711 RESID 413 (N): HA 4.768 4.768 4.936 -0.168 RESID 413 (N): C 172.571 172.571 173.763 -1.192 RESID 413 (N): CB 38.305 38.305 39.199 -0.894 RESID 413 (N): H 7.752 7.752 8.467 -0.715 RESID 414 (Y): N 129.272 129.272 125.594 3.678 RESID 414 (Y): HA 4.748 4.748 4.421 0.327 RESID 414 (Y): C 175.108 175.108 175.477 -0.369 RESID 414 (Y): CB 40.837 40.837 41.334 -0.497 RESID 414 (Y): H 8.886 8.886 8.854 0.032 RESID 415 (G): N 115.011 115.011 115.661 -0.650 RESID 415 (G): C 175.043 175.043 175.206 -0.163 RESID 415 (G): CA 46.805 46.805 45.233 1.572 RESID 415 (G): H 8.537 8.537 8.704 -0.167 RESID 416 (G): N 104.798 104.798 106.943 -2.145 RESID 416 (G): C 174.338 174.338 174.044 0.294 RESID 416 (G): CA 45.058 45.058 44.712 0.346 RESID 416 (G): H 7.790 7.790 8.130 -0.340 RESID 417 (C): N 120.490 120.490 121.223 -0.733 RESID 417 (C): HA 4.484 4.484 4.649 -0.165 RESID 417 (C): C 173.147 173.147 174.207 -1.060 RESID 417 (C): CA 58.131 58.131 57.822 0.309 RESID 417 (C): CB 30.636 30.636 29.917 0.719 RESID 417 (C): H 7.554 7.554 7.725 -0.171 RESID 418 (S): N 117.407 117.407 120.494 -3.087 RESID 418 (S): HA 4.653 4.653 4.860 -0.207 RESID 418 (S): C 175.139 175.139 174.194 0.945 RESID 418 (S): CA 57.067 57.067 57.675 -0.608 RESID 418 (S): CB 62.571 62.571 63.442 -0.871 RESID 418 (S): H 8.395 8.395 8.626 -0.231 RESID 419 (L): N 129.091 129.091 129.132 -0.041 RESID 419 (L): HA 4.341 4.341 4.573 -0.232 RESID 419 (L): C 177.225 177.225 176.629 0.596 RESID 419 (L): CA 56.258 56.258 54.805 1.453 RESID 419 (L): CB 42.033 42.033 42.540 -0.507 RESID 419 (L): H 9.033 9.033 8.765 0.268 RESID 420 (Q): N 120.940 120.940 121.085 -0.145 RESID 420 (Q): HA 5.014 5.014 4.999 0.015 RESID 420 (Q): C 175.116 175.116 175.158 -0.042 RESID 420 (Q): CA 54.237 54.237 53.835 0.402 RESID 420 (Q): CB 29.100 29.100 30.399 -1.299 RESID 420 (Q): H 8.241 8.241 8.677 -0.436 RESID 421 (I): N 126.540 126.540 124.503 2.037 RESID 421 (I): HA 5.344 5.344 5.321 0.023 RESID 421 (I): C 173.854 173.854 175.243 -1.389 RESID 421 (I): CA 59.574 59.574 59.437 0.137 RESID 421 (I): CB 40.541 40.541 41.071 -0.530 RESID 421 (I): H 8.741 8.741 9.187 -0.446 RESID 422 (S): N 119.871 119.871 119.875 -0.004 RESID 422 (S): HA 4.529 4.529 4.746 -0.217 RESID 422 (S): C 173.629 173.629 172.465 1.164 RESID 422 (S): CA 56.844 56.844 56.908 -0.064 RESID 422 (S): CB 66.225 66.225 65.497 0.728 RESID 422 (S): H 9.059 9.059 9.170 -0.111 RESID 423 (Y): N 118.624 118.624 121.091 -2.467 RESID 423 (Y): HA 4.907 4.907 4.814 0.093 RESID 423 (Y): C 176.598 176.598 176.536 0.062 RESID 423 (Y): CA 59.203 59.203 59.438 -0.235 RESID 423 (Y): CB 38.303 38.303 39.555 -1.252 RESID 423 (Y): H 8.199 8.199 8.664 -0.465 RESID 424 (A): N 124.195 124.195 129.159 -4.964 RESID 424 (A): HA 4.544 4.544 4.859 -0.315 RESID 424 (A): C 177.120 177.120 177.423 -0.303 RESID 424 (A): CA 51.836 51.836 51.750 0.086 RESID 424 (A): CB 20.106 20.106 19.462 0.644 RESID 424 (A): H 9.262 9.262 8.921 0.341 RESID 425 (R): N 122.152 122.152 125.865 -3.713 RESID 425 (R): HA 4.502 4.502 4.092 0.410 RESID 425 (R): C 174.676 174.676 176.105 -1.429 RESID 425 (R): CA 54.885 54.885 57.791 -2.906 RESID 425 (R): CB 32.669 32.669 30.905 1.764 RESID 425 (R): H 9.267 9.267 8.791 0.476 RESID 426 (R): N 126.084 126.084 118.562 7.522 RESID 426 (R): HA 4.658 4.658 4.415 0.243 RESID 426 (R): C 174.748 174.748 174.454 0.294 RESID 426 (R): CA 55.370 55.370 54.602 0.768 RESID 426 (R): CB 31.433 31.433 29.477 1.956 RESID 426 (R): H 8.598 8.598 7.830 0.768 N HA C CA CB H RESID 329 (H): ----- -0.295 0.029 1.180 -0.010 ----- RESID 330 (I): 3.673 -0.500 -1.001 1.312 -0.685 -0.522 RESID 331 (D): 2.181 0.531 -1.644 -3.809 0.559 -0.453 RESID 332 (E): 4.913 0.119 -0.608 0.154 0.793 0.012 RESID 333 (T): -0.171 0.213 1.108 0.098 0.537 0.388 RESID 334 (A): 2.933 -0.139 1.618 0.822 0.473 0.339 RESID 335 (A): 0.310 -0.320 -0.124 0.341 -0.541 0.382 RESID 336 (K): -2.698 0.046 0.442 -0.292 -0.001 0.551 RESID 337 (F): 3.014 -0.027 -0.523 1.009 1.194 -0.155 RESID 338 (T): -7.392 -0.306 0.099 -0.732 -0.281 -0.354 RESID 339 (E): 2.184 -0.096 0.138 0.828 -0.481 -0.891 RESID 340 (G): 1.139 ----- -0.870 0.935 ----- 0.321 RESID 341 (V): -4.256 0.392 -0.047 0.288 -0.857 -0.048 RESID 342 (N): 6.580 0.044 ----- ----- 2.036 0.766 RESID 343 (P): ----- 0.000 0.005 -0.690 -0.190 ----- RESID 344 (G): -2.765 ----- 1.435 2.362 ----- 0.064 RESID 345 (G): 1.941 ----- 0.316 -0.397 ----- 0.803 RESID 346 (D): 0.590 0.376 -0.497 -1.065 1.671 0.276 RESID 347 (R): 3.220 -1.134 1.092 1.196 1.950 -0.225 RESID 348 (N): 7.199 -0.125 -4.775 1.295 -1.246 -0.265 RESID 349 (C): -2.896 -0.634 -0.710 5.443 0.052 -0.156 RESID 350 (F): -2.912 -0.207 -0.685 0.497 -1.248 0.303 RESID 351 (I): 0.040 0.245 -1.114 -1.621 2.148 0.344 RESID 352 (Y): -2.147 -0.076 -0.716 ----- 0.892 0.202 RESID 353 (C): 0.824 0.059 -0.514 -0.553 -0.645 0.134 RESID 354 (S): -0.147 0.418 -0.118 0.530 1.955 0.347 RESID 355 (N): -5.319 0.048 0.723 -0.344 0.640 0.032 RESID 356 (L): -4.240 -0.154 ----- 0.100 -0.834 0.859 RESID 357 (P): ----- 0.319 ----- 0.557 -0.826 ----- RESID 358 (F): ----- -0.005 ----- -0.379 -1.239 0.867 RESID 359 (S): -2.453 -0.180 -0.288 -0.523 0.337 -0.163 RESID 360 (T): 1.941 -0.508 -0.614 1.471 -0.605 0.123 RESID 361 (A): 4.533 0.123 0.612 ----- 0.243 1.650 RESID 362 (R): 3.175 -0.257 0.919 1.121 -1.032 0.380 RESID 363 (S): -1.978 -0.169 1.703 1.060 -0.748 0.251 RESID 364 (D): -0.147 -0.140 1.366 1.353 0.106 -0.456 RESID 365 (L): -2.675 -0.179 1.377 -0.139 -0.891 0.378 RESID 366 (F): 0.380 -0.444 1.146 1.679 0.589 -0.653 RESID 367 (D): 0.619 -0.041 -0.833 -0.390 -0.503 -0.868 RESID 368 (L): 4.821 -0.313 -1.361 0.987 0.823 0.224 RESID 369 (F): -6.004 -0.297 0.579 -0.874 -1.569 -0.126 RESID 370 (G): 4.810 ----- ----- 0.433 ----- -0.772 RESID 371 (P): ----- -0.270 0.418 1.361 0.369 ----- RESID 372 (I): -2.983 -0.363 -1.286 -0.118 -0.901 -0.935 RESID 373 (G): -1.532 ----- -1.316 0.015 ----- -0.107 RESID 374 (K): -4.918 -0.312 1.142 2.269 0.303 -0.399 RESID 375 (I): 0.573 0.735 -0.371 -1.292 3.308 0.124 RESID 376 (N): -2.157 0.155 0.466 -0.682 -0.531 0.170 RESID 377 (N): -0.124 -0.188 -0.473 -0.126 3.210 -0.338 RESID 378 (A): 2.331 0.214 -0.474 0.638 -0.150 0.478 RESID 379 (E): -2.710 0.027 0.811 -1.258 0.168 -0.509 RESID 380 (L): -0.724 0.035 0.525 0.007 -0.945 0.629 RESID 381 (K): 1.259 0.231 ----- -0.860 1.304 0.274 RESID 382 (P): ----- 0.528 0.049 -0.534 0.667 ----- RESID 383 (Q): -2.687 0.161 ----- -0.697 0.132 0.498 RESID 384 (E): -4.204 -0.006 ----- 0.280 0.673 -0.217 RESID 385 (N): -0.053 -0.138 0.931 0.119 -1.103 0.758 RESID 386 (G): -0.069 ----- 0.348 0.630 ----- 0.325 RESID 387 (Q): -0.169 0.064 ----- 0.475 -1.466 -0.019 RESID 388 (P): ----- 0.030 -0.590 0.051 -0.366 ----- RESID 389 (T): -6.843 -0.136 1.495 -0.195 1.755 -0.271 RESID 390 (G): 3.973 ----- -1.407 1.551 ----- 0.310 RESID 391 (V): -1.433 0.347 0.539 -0.959 -0.937 0.375 RESID 392 (A): -2.147 -0.174 -0.964 0.196 3.320 0.192 RESID 393 (V): -2.767 -0.210 -0.788 -0.567 -0.221 -0.667 RESID 394 (V): 1.926 -0.487 -1.396 0.244 -1.137 -0.353 RESID 395 (E): 4.353 -0.717 1.358 -0.790 -1.511 -0.023 RESID 396 (Y): 2.922 -0.251 0.022 2.225 -2.419 -0.189 RESID 397 (E): -1.910 0.013 -0.455 0.410 -0.301 -0.526 RESID 398 (N): -0.721 0.119 0.270 -0.378 -0.302 1.455 RESID 399 (L): 4.639 -0.210 -0.971 0.388 0.552 -0.305 RESID 400 (V): -5.085 0.197 0.422 -1.346 0.245 0.031 RESID 401 (D): 0.928 0.158 -0.942 -0.306 -0.944 -0.466 RESID 402 (A): 1.071 0.073 0.496 0.866 -0.562 -0.669 RESID 403 (D): -3.491 -0.110 1.200 0.005 -0.642 0.126 RESID 404 (F): 1.451 0.175 -0.838 -1.538 -0.258 0.020 RESID 405 (C): 2.579 -0.229 -0.563 -0.146 -0.152 0.768 RESID 406 (I): -1.495 -0.460 0.570 1.209 0.899 -0.035 RESID 407 (Q): -1.174 -0.144 0.822 0.832 0.756 -0.318 RESID 408 (K): -0.339 -0.091 0.798 -0.673 -0.099 0.869 RESID 409 (L): -1.993 0.253 0.063 -0.620 1.457 0.254 RESID 410 (N): -0.445 -0.111 2.655 2.684 0.921 -0.812 RESID 411 (N): 8.665 -0.161 1.495 2.197 -1.101 1.030 RESID 412 (Y): -0.861 -0.209 0.226 -0.278 1.772 -0.087 RESID 413 (N): -1.711 -0.168 -1.192 ----- -0.894 -0.715 RESID 414 (Y): 3.678 0.327 -0.369 ----- -0.497 0.032 RESID 415 (G): -0.650 ----- -0.163 1.572 ----- -0.167 RESID 416 (G): -2.145 ----- 0.294 0.346 ----- -0.340 RESID 417 (C): -0.733 -0.165 -1.060 0.309 0.719 -0.171 RESID 418 (S): -3.087 -0.207 0.945 -0.608 -0.871 -0.231 RESID 419 (L): -0.041 -0.232 0.596 1.453 -0.507 0.268 RESID 420 (Q): -0.145 0.015 -0.042 0.402 -1.299 -0.436 RESID 421 (I): 2.037 0.023 -1.389 0.137 -0.530 -0.446 RESID 422 (S): -0.004 -0.217 1.164 -0.064 0.728 -0.111 RESID 423 (Y): -2.467 0.093 0.062 -0.235 -1.252 -0.465 RESID 424 (A): -4.964 -0.315 -0.303 0.086 0.644 0.341 RESID 425 (R): -3.713 0.410 -1.429 -2.906 1.764 0.476 RESID 426 (R): 7.522 0.243 0.294 0.768 1.956 0.768 DATA CS_STAT_INFO N RMS: 3.231 ppm Count: 91 Average Difference: 0.110 +/- 3.247 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 108 Average Difference: 0.014 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 89 Average Difference: 0.007 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 94 Average Difference: -0.229 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 90 Average Difference: -0.095 +/- 1.144 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 92 Average Difference: -0.045 +/- 0.507 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.874 -0.345 RESID 328 (S): CA 58.118 58.118 57.941 0.177 RESID 328 (S): CB 64.117 64.117 63.942 0.175 RESID 329 (H): HA 4.654 4.654 4.796 -0.142 RESID 329 (H): C 173.744 173.744 173.914 -0.170 RESID 329 (H): CA 56.885 56.885 55.144 1.741 RESID 329 (H): CB 30.774 30.774 30.433 0.341 RESID 330 (I): N 122.460 122.460 122.061 0.399 RESID 330 (I): HA 4.082 4.082 3.908 0.174 RESID 330 (I): C 175.646 175.646 176.509 -0.863 RESID 330 (I): CA 61.398 61.398 62.591 -1.193 RESID 330 (I): CB 38.970 38.970 37.237 1.733 RESID 330 (I): H 8.061 8.061 8.541 -0.480 RESID 331 (D): N 124.249 124.249 123.986 0.263 RESID 331 (D): HA 4.660 4.660 4.374 0.286 RESID 331 (D): C 176.442 176.442 177.259 -0.817 RESID 331 (D): CA 54.302 54.302 55.048 -0.746 RESID 331 (D): CB 41.269 41.269 39.395 1.874 RESID 331 (D): H 8.410 8.410 8.717 -0.307 RESID 332 (E): N 123.804 123.804 118.887 4.917 RESID 332 (E): HA 4.228 4.228 3.215 1.013 RESID 332 (E): C 177.825 177.825 178.324 -0.499 RESID 332 (E): CA 58.320 58.320 58.591 -0.271 RESID 332 (E): CB 30.092 30.092 28.719 1.373 RESID 332 (E): H 8.545 8.545 8.238 0.307 RESID 333 (T): N 116.117 116.117 115.564 0.553 RESID 333 (T): HA 4.011 4.011 4.069 -0.058 RESID 333 (T): C 176.332 176.332 175.596 0.736 RESID 333 (T): CA 65.479 65.479 64.910 0.569 RESID 333 (T): CB 68.808 68.808 68.518 0.290 RESID 333 (T): H 8.226 8.226 7.983 0.243 RESID 334 (A): N 125.189 125.189 122.035 3.154 RESID 334 (A): HA 3.999 3.999 4.079 -0.080 RESID 334 (A): C 180.271 180.271 178.670 1.601 RESID 334 (A): CA 55.469 55.469 54.690 0.779 RESID 334 (A): CB 18.601 18.601 18.351 0.250 RESID 334 (A): H 8.273 8.273 7.846 0.427 RESID 335 (A): N 121.487 121.487 121.173 0.314 RESID 335 (A): HA 3.902 3.902 4.254 -0.352 RESID 335 (A): C 179.157 179.157 179.565 -0.408 RESID 335 (A): CA 55.039 55.039 54.844 0.195 RESID 335 (A): CB 18.180 18.180 18.765 -0.585 RESID 335 (A): H 8.369 8.369 8.108 0.261 RESID 336 (K): N 116.913 116.913 118.839 -1.926 RESID 336 (K): HA 4.131 4.131 4.061 0.070 RESID 336 (K): C 178.777 178.777 178.348 0.429 RESID 336 (K): CA 58.398 58.398 58.707 -0.309 RESID 336 (K): CB 32.169 32.169 32.054 0.114 RESID 336 (K): H 8.035 8.035 7.646 0.389 RESID 337 (F): N 118.691 118.691 115.984 2.707 RESID 337 (F): HA 4.337 4.337 4.309 0.028 RESID 337 (F): C 175.524 175.524 175.805 -0.281 RESID 337 (F): CA 60.902 60.902 59.930 0.972 RESID 337 (F): CB 40.583 40.583 39.439 1.144 RESID 337 (F): H 8.163 8.163 8.375 -0.212 RESID 338 (T): N 100.949 100.949 107.931 -6.982 RESID 338 (T): HA 4.053 4.053 4.384 -0.331 RESID 338 (T): C 174.723 174.723 174.590 0.133 RESID 338 (T): CA 61.710 61.710 62.379 -0.669 RESID 338 (T): CB 70.426 70.426 70.841 -0.415 RESID 338 (T): H 7.441 7.441 7.707 -0.266 RESID 339 (E): N 125.851 125.851 123.634 2.217 RESID 339 (E): HA 4.125 4.125 4.204 -0.079 RESID 339 (E): C 177.485 177.485 177.255 0.230 RESID 339 (E): CA 58.023 58.023 57.219 0.804 RESID 339 (E): CB 29.486 29.486 30.034 -0.548 RESID 339 (E): H 7.454 7.454 8.318 -0.864 RESID 340 (G): N 114.957 114.957 113.632 1.325 RESID 340 (G): C 173.236 173.236 174.197 -0.961 RESID 340 (G): CA 46.021 46.021 45.097 0.924 RESID 340 (G): H 9.007 9.007 8.728 0.279 RESID 341 (V): N 117.477 117.477 122.077 -4.600 RESID 341 (V): HA 4.436 4.436 4.110 0.326 RESID 341 (V): C 174.547 174.547 174.486 0.061 RESID 341 (V): CA 62.563 62.563 62.006 0.557 RESID 341 (V): CB 31.667 31.667 32.583 -0.916 RESID 341 (V): H 7.237 7.237 7.318 -0.081 RESID 342 (N): N 127.142 127.142 121.399 5.743 RESID 342 (N): HA 4.854 4.854 4.869 -0.015 RESID 342 (N): CB 42.265 42.265 40.010 2.255 RESID 342 (N): H 8.774 8.774 8.118 0.656 RESID 343 (P): HA 3.986 3.986 3.946 0.040 RESID 343 (P): C 177.433 177.433 177.277 0.156 RESID 343 (P): CA 61.945 61.945 62.818 -0.873 RESID 343 (P): CB 31.810 31.810 32.045 -0.235 RESID 344 (G): N 104.635 104.635 107.861 -3.226 RESID 344 (G): C 176.810 176.810 174.740 2.070 RESID 344 (G): CA 47.617 47.617 45.163 2.454 RESID 344 (G): H 8.084 8.084 8.244 -0.160 RESID 345 (G): N 108.317 108.317 106.977 1.340 RESID 345 (G): C 173.452 173.452 173.902 -0.450 RESID 345 (G): CA 44.413 44.413 43.998 0.415 RESID 345 (G): H 8.933 8.933 8.101 0.832 RESID 346 (D): N 118.647 118.647 123.092 -4.445 RESID 346 (D): HA 4.635 4.635 4.553 0.082 RESID 346 (D): C 174.546 174.546 175.863 -1.317 RESID 346 (D): CA 53.301 53.301 53.537 -0.236 RESID 346 (D): CB 42.015 42.015 39.873 2.142 RESID 346 (D): H 8.233 8.233 8.424 -0.191 RESID 347 (R): N 120.155 120.155 120.335 -0.180 RESID 347 (R): HA 1.291 1.291 2.803 -1.512 RESID 347 (R): C 175.352 175.352 174.315 1.037 RESID 347 (R): CA 57.308 57.308 56.218 1.090 RESID 347 (R): CB 30.369 30.369 27.906 2.463 RESID 347 (R): H 7.957 7.957 7.785 0.172 RESID 348 (N): N 122.972 122.972 116.222 6.750 RESID 348 (N): HA 4.597 4.597 4.583 0.014 RESID 348 (N): C 170.699 170.699 174.500 -3.801 RESID 348 (N): CA 53.554 53.554 52.637 0.917 RESID 348 (N): CB 38.940 38.940 39.514 -0.574 RESID 348 (N): H 7.257 7.257 7.761 -0.504 RESID 349 (C): N 113.504 113.504 118.145 -4.641 RESID 349 (C): HA 4.193 4.193 4.905 -0.712 RESID 349 (C): C 173.282 173.282 174.160 -0.878 RESID 349 (C): CA 63.320 63.320 57.853 5.467 RESID 349 (C): CB 28.119 28.119 28.224 -0.105 RESID 349 (C): H 8.547 8.547 8.487 0.060 RESID 350 (F): N 117.559 117.559 121.506 -3.947 RESID 350 (F): HA 5.248 5.248 5.172 0.076 RESID 350 (F): C 174.684 174.684 175.638 -0.954 RESID 350 (F): CA 57.124 57.124 57.688 -0.564 RESID 350 (F): CB 40.153 40.153 40.451 -0.298 RESID 350 (F): H 8.412 8.412 9.233 -0.821 RESID 351 (I): N 121.862 121.862 122.224 -0.362 RESID 351 (I): HA 4.877 4.877 4.656 0.221 RESID 351 (I): C 173.775 173.775 174.993 -1.218 RESID 351 (I): CA 56.862 56.862 58.487 -1.625 RESID 351 (I): CB 40.043 40.043 37.726 2.317 RESID 351 (I): H 9.703 9.703 9.306 0.397 RESID 352 (Y): N 127.422 127.422 129.340 -1.918 RESID 352 (Y): HA 4.729 4.729 4.811 -0.082 RESID 352 (Y): C 173.208 173.208 174.029 -0.821 RESID 352 (Y): CB 41.940 41.940 41.058 0.882 RESID 352 (Y): H 9.395 9.395 9.238 0.157 RESID 353 (C): N 128.796 128.796 128.316 0.480 RESID 353 (C): HA 5.634 5.634 5.472 0.162 RESID 353 (C): C 172.038 172.038 172.688 -0.650 RESID 353 (C): CA 55.862 55.862 56.475 -0.613 RESID 353 (C): CB 29.687 29.687 29.842 -0.155 RESID 353 (C): H 8.709 8.709 8.523 0.186 RESID 354 (S): N 122.219 122.219 122.364 -0.145 RESID 354 (S): HA 5.574 5.574 5.077 0.497 RESID 354 (S): C 173.380 173.380 173.648 -0.268 RESID 354 (S): CA 56.788 56.788 56.350 0.438 RESID 354 (S): CB 67.119 67.119 65.253 1.866 RESID 354 (S): H 9.462 9.462 9.107 0.355 RESID 355 (N): N 114.875 114.875 120.258 -5.383 RESID 355 (N): HA 4.376 4.376 4.332 0.044 RESID 355 (N): C 174.593 174.593 174.057 0.536 RESID 355 (N): CA 53.733 53.733 54.087 -0.353 RESID 355 (N): CB 38.325 38.325 37.628 0.697 RESID 355 (N): H 8.566 8.566 8.590 -0.024 RESID 356 (L): N 115.330 115.330 119.346 -4.016 RESID 356 (L): HA 4.252 4.252 4.449 -0.197 RESID 356 (L): CA 54.227 54.227 54.010 0.217 RESID 356 (L): CB 40.986 40.986 41.773 -0.787 RESID 356 (L): H 8.783 8.783 7.935 0.848 RESID 357 (P): HA 4.462 4.462 4.141 0.321 RESID 357 (P): CA 62.861 62.861 62.366 0.495 RESID 357 (P): CB 31.705 31.705 32.469 -0.764 RESID 358 (F): HA 4.477 4.477 4.429 0.048 RESID 358 (F): CA 58.773 58.773 59.214 -0.441 RESID 358 (F): CB 37.249 37.249 38.388 -1.139 RESID 358 (F): H 9.179 9.179 8.349 0.830 RESID 359 (S): N 112.113 112.113 113.921 -1.808 RESID 359 (S): HA 4.322 4.322 4.520 -0.198 RESID 359 (S): C 174.469 174.469 174.533 -0.064 RESID 359 (S): CA 58.445 58.445 58.927 -0.482 RESID 359 (S): CB 63.157 63.157 63.106 0.051 RESID 359 (S): H 7.886 7.886 7.995 -0.109 RESID 360 (T): N 120.161 120.161 118.024 2.137 RESID 360 (T): HA 3.985 3.985 4.457 -0.472 RESID 360 (T): C 172.629 172.629 173.358 -0.729 RESID 360 (T): CA 65.828 65.828 64.539 1.289 RESID 360 (T): CB 69.263 69.263 69.849 -0.586 RESID 360 (T): H 7.578 7.578 7.509 0.069 RESID 361 (A): N 131.908 131.908 128.163 3.745 RESID 361 (A): HA 4.858 4.858 4.736 0.122 RESID 361 (A): C 178.432 178.432 177.878 0.554 RESID 361 (A): CB 21.595 21.595 21.324 0.271 RESID 361 (A): H 9.728 9.728 8.110 1.618 RESID 362 (R): N 123.089 123.089 119.984 3.105 RESID 362 (R): HA 3.742 3.742 4.012 -0.270 RESID 362 (R): C 178.911 178.911 178.241 0.670 RESID 362 (R): CA 61.052 61.052 59.774 1.278 RESID 362 (R): CB 29.222 29.222 30.289 -1.067 RESID 362 (R): H 9.146 9.146 8.826 0.320 RESID 363 (S): N 110.693 110.693 112.367 -1.674 RESID 363 (S): HA 4.245 4.245 4.426 -0.181 RESID 363 (S): C 177.428 177.428 175.631 1.797 RESID 363 (S): CA 61.746 61.746 60.145 1.601 RESID 363 (S): CB 61.841 61.841 62.691 -0.851 RESID 363 (S): H 8.542 8.542 8.315 0.227 RESID 364 (D): N 120.802 120.802 120.510 0.292 RESID 364 (D): HA 4.506 4.506 4.640 -0.134 RESID 364 (D): C 178.851 178.851 177.401 1.450 RESID 364 (D): CA 57.314 57.314 55.920 1.394 RESID 364 (D): CB 41.201 41.201 41.113 0.088 RESID 364 (D): H 7.324 7.324 7.770 -0.446 RESID 365 (L): N 116.278 116.278 118.956 -2.678 RESID 365 (L): HA 3.986 3.986 4.155 -0.169 RESID 365 (L): C 179.427 179.427 178.089 1.338 RESID 365 (L): CA 57.272 57.272 57.464 -0.192 RESID 365 (L): CB 41.145 41.145 42.029 -0.883 RESID 365 (L): H 7.860 7.860 7.457 0.403 RESID 366 (F): N 117.171 117.171 116.832 0.339 RESID 366 (F): HA 3.865 3.865 4.298 -0.433 RESID 366 (F): C 178.806 178.806 177.692 1.114 RESID 366 (F): CA 62.476 62.476 60.897 1.579 RESID 366 (F): CB 38.288 38.288 37.709 0.579 RESID 366 (F): H 7.327 7.327 7.975 -0.648 RESID 367 (D): N 120.564 120.564 119.362 1.202 RESID 367 (D): HA 4.480 4.480 4.529 -0.049 RESID 367 (D): C 176.534 176.534 177.340 -0.806 RESID 367 (D): CA 57.056 57.056 57.517 -0.461 RESID 367 (D): CB 40.638 40.638 41.296 -0.658 RESID 367 (D): H 7.445 7.445 8.293 -0.848 RESID 368 (L): N 119.432 119.432 114.330 5.102 RESID 368 (L): HA 4.025 4.025 4.354 -0.329 RESID 368 (L): C 176.145 176.145 177.417 -1.272 RESID 368 (L): CA 56.873 56.873 55.524 1.349 RESID 368 (L): CB 43.319 43.319 42.304 1.015 RESID 368 (L): H 7.606 7.606 7.463 0.143 RESID 369 (F): N 112.071 112.071 117.971 -5.900 RESID 369 (F): HA 4.232 4.232 4.514 -0.282 RESID 369 (F): C 178.931 178.931 178.412 0.519 RESID 369 (F): CA 59.997 59.997 60.861 -0.864 RESID 369 (F): CB 38.252 38.252 39.839 -1.587 RESID 369 (F): H 8.345 8.345 8.465 -0.120 RESID 370 (G): N 112.888 112.888 107.992 4.896 RESID 370 (G): CA 47.798 47.798 47.380 0.418 RESID 370 (G): H 7.930 7.930 8.654 -0.724 RESID 371 (P): HA 4.303 4.303 4.507 -0.204 RESID 371 (P): C 177.165 177.165 176.791 0.374 RESID 371 (P): CA 64.983 64.983 63.833 1.150 RESID 371 (P): CB 31.938 31.938 31.433 0.504 RESID 372 (I): N 114.504 114.504 116.980 -2.476 RESID 372 (I): HA 3.768 3.768 4.124 -0.356 RESID 372 (I): C 175.350 175.350 177.052 -1.702 RESID 372 (I): CA 61.367 61.367 61.590 -0.223 RESID 372 (I): CB 37.369 37.369 38.163 -0.794 RESID 372 (I): H 6.958 6.958 7.978 -1.020 RESID 373 (G): N 104.318 104.318 106.264 -1.946 RESID 373 (G): C 170.883 170.883 173.217 -2.334 RESID 373 (G): CA 44.944 44.944 44.985 -0.041 RESID 373 (G): H 7.378 7.378 8.202 -0.824 RESID 374 (K): N 117.509 117.509 122.827 -5.318 RESID 374 (K): HA 4.189 4.189 4.567 -0.378 RESID 374 (K): C 176.856 176.856 175.716 1.140 RESID 374 (K): CA 58.072 58.072 54.621 3.451 RESID 374 (K): CB 32.810 32.810 31.006 1.804 RESID 374 (K): H 8.142 8.142 8.660 -0.518 RESID 375 (I): N 128.142 128.142 125.501 2.641 RESID 375 (I): HA 4.034 4.034 3.086 0.948 RESID 375 (I): C 176.114 176.114 176.646 -0.532 RESID 375 (I): CA 60.410 60.410 62.426 -2.016 RESID 375 (I): CB 40.568 40.568 36.893 3.675 RESID 375 (I): H 8.618 8.618 7.880 0.738 RESID 376 (N): N 125.368 125.368 125.448 -0.080 RESID 376 (N): HA 4.741 4.741 4.672 0.069 RESID 376 (N): C 175.240 175.240 174.805 0.435 RESID 376 (N): CA 53.588 53.588 53.923 -0.335 RESID 376 (N): CB 39.260 39.260 40.031 -0.770 RESID 376 (N): H 8.887 8.887 8.766 0.121 RESID 377 (N): N 115.475 115.475 116.334 -0.859 RESID 377 (N): HA 4.583 4.583 4.837 -0.254 RESID 377 (N): C 171.812 171.812 172.398 -0.586 RESID 377 (N): CA 52.860 52.860 53.246 -0.386 RESID 377 (N): CB 45.153 45.153 41.498 3.655 RESID 377 (N): H 7.318 7.318 7.844 -0.526 RESID 378 (A): N 123.304 123.304 121.024 2.280 RESID 378 (A): HA 4.936 4.936 4.765 0.171 RESID 378 (A): C 174.171 174.171 174.496 -0.325 RESID 378 (A): CA 52.279 52.279 51.623 0.656 RESID 378 (A): CB 21.364 21.364 21.609 -0.245 RESID 378 (A): H 8.599 8.599 8.150 0.449 RESID 379 (E): N 115.865 115.865 118.518 -2.653 RESID 379 (E): HA 4.703 4.703 4.644 0.059 RESID 379 (E): C 175.279 175.279 174.463 0.816 RESID 379 (E): CA 53.706 53.706 54.909 -1.203 RESID 379 (E): CB 34.662 34.662 34.497 0.165 RESID 379 (E): H 8.281 8.281 8.735 -0.454 RESID 380 (L): N 121.221 121.221 121.645 -0.424 RESID 380 (L): HA 4.740 4.740 4.706 0.034 RESID 380 (L): C 177.196 177.196 176.618 0.578 RESID 380 (L): CA 53.694 53.694 53.559 0.135 RESID 380 (L): CB 42.181 42.181 43.278 -1.097 RESID 380 (L): H 9.226 9.226 8.565 0.661 RESID 381 (K): N 125.411 125.411 124.433 0.978 RESID 381 (K): HA 4.661 4.661 4.445 0.216 RESID 381 (K): CA 53.835 53.835 54.679 -0.845 RESID 381 (K): CB 34.425 34.425 33.241 1.184 RESID 381 (K): H 8.666 8.666 8.455 0.211 RESID 382 (P): HA 4.892 4.892 4.376 0.516 RESID 382 (P): C 175.862 175.862 175.749 0.113 RESID 382 (P): CA 62.380 62.380 62.836 -0.456 RESID 382 (P): CB 33.002 33.002 32.363 0.639 RESID 383 (Q): N 116.126 116.126 118.417 -2.291 RESID 383 (Q): HA 4.674 4.674 4.507 0.167 RESID 383 (Q): CA 55.004 55.004 55.689 -0.685 RESID 383 (Q): CB 31.028 31.028 31.002 0.026 RESID 383 (Q): H 8.730 8.730 8.211 0.519 RESID 384 (E): N 122.808 122.808 126.649 -3.841 RESID 384 (E): HA 4.094 4.094 4.108 -0.014 RESID 384 (E): CA 59.023 59.023 58.725 0.298 RESID 384 (E): CB 30.110 30.110 29.433 0.677 RESID 384 (E): H 8.775 8.775 9.018 -0.243 RESID 385 (N): N 116.384 116.384 116.203 0.181 RESID 385 (N): HA 4.521 4.521 4.665 -0.143 RESID 385 (N): C 176.919 176.919 176.061 0.858 RESID 385 (N): CA 53.173 53.173 53.020 0.153 RESID 385 (N): CB 37.502 37.502 38.716 -1.214 RESID 385 (N): H 8.669 8.669 7.997 0.672 RESID 386 (G): N 106.569 106.569 106.639 -0.070 RESID 386 (G): C 174.412 174.412 174.103 0.309 RESID 386 (G): CA 45.845 45.845 45.469 0.376 RESID 386 (G): H 8.202 8.202 7.894 0.308 RESID 387 (Q): N 120.270 120.270 119.780 0.490 RESID 387 (Q): HA 4.590 4.590 4.634 -0.044 RESID 387 (Q): CA 53.497 53.497 52.550 0.947 RESID 387 (Q): CB 27.754 27.754 29.418 -1.664 RESID 387 (Q): H 7.998 7.998 7.958 0.040 RESID 388 (P): HA 4.526 4.526 4.483 0.043 RESID 388 (P): C 176.554 176.554 177.170 -0.616 RESID 388 (P): CA 63.055 63.055 62.927 0.128 RESID 388 (P): CB 32.368 32.368 32.723 -0.355 RESID 389 (T): N 108.985 108.985 116.121 -7.136 RESID 389 (T): HA 4.292 4.292 4.384 -0.092 RESID 389 (T): C 177.599 177.599 176.174 1.425 RESID 389 (T): CA 61.723 61.723 62.140 -0.417 RESID 389 (T): CB 71.140 71.140 69.293 1.847 RESID 389 (T): H 8.449 8.449 8.670 -0.221 RESID 390 (G): N 113.310 113.310 109.502 3.808 RESID 390 (G): C 172.086 172.086 173.460 -1.374 RESID 390 (G): CA 46.834 46.834 45.391 1.443 RESID 390 (G): H 9.049 9.049 8.779 0.270 RESID 391 (V): N 119.036 119.036 120.388 -1.352 RESID 391 (V): HA 5.171 5.171 4.865 0.306 RESID 391 (V): C 174.787 174.787 174.313 0.474 RESID 391 (V): CA 60.070 60.070 61.024 -0.954 RESID 391 (V): CB 34.197 34.197 35.052 -0.855 RESID 391 (V): H 7.809 7.809 7.572 0.237 RESID 392 (A): N 126.730 126.730 128.743 -2.013 RESID 392 (A): HA 5.112 5.112 5.264 -0.152 RESID 392 (A): C 174.237 174.237 175.111 -0.874 RESID 392 (A): CA 49.720 49.720 49.534 0.186 RESID 392 (A): CB 25.613 25.613 22.455 3.158 RESID 392 (A): H 9.107 9.107 8.934 0.173 RESID 393 (V): N 117.635 117.635 119.468 -1.833 RESID 393 (V): HA 4.950 4.950 5.174 -0.224 RESID 393 (V): C 174.280 174.280 175.062 -0.782 RESID 393 (V): CA 60.457 60.457 60.934 -0.477 RESID 393 (V): CB 34.420 34.420 34.916 -0.496 RESID 393 (V): H 8.300 8.300 8.998 -0.698 RESID 394 (V): N 126.499 126.499 124.036 2.463 RESID 394 (V): HA 4.213 4.213 4.804 -0.591 RESID 394 (V): C 172.839 172.839 174.466 -1.627 RESID 394 (V): CA 60.812 60.812 60.424 0.388 RESID 394 (V): CB 34.885 34.885 36.007 -1.122 RESID 394 (V): H 8.745 8.745 9.094 -0.349 RESID 395 (E): N 127.182 127.182 121.843 5.339 RESID 395 (E): HA 4.341 4.341 5.122 -0.781 RESID 395 (E): C 175.731 175.731 174.538 1.193 RESID 395 (E): CA 53.829 53.829 54.641 -0.812 RESID 395 (E): CB 32.740 32.740 34.450 -1.710 RESID 395 (E): H 8.859 8.859 8.851 0.008 RESID 396 (Y): N 128.326 128.326 124.450 3.876 RESID 396 (Y): HA 4.678 4.678 5.036 -0.358 RESID 396 (Y): C 175.308 175.308 176.263 -0.955 RESID 396 (Y): CA 59.814 59.814 57.378 2.436 RESID 396 (Y): CB 39.262 39.262 42.779 -3.518 RESID 396 (Y): H 8.447 8.447 8.328 0.119 RESID 397 (E): N 120.666 120.666 122.125 -1.459 RESID 397 (E): HA 4.092 4.092 4.048 0.044 RESID 397 (E): C 175.741 175.741 176.082 -0.341 RESID 397 (E): CA 58.906 58.906 59.204 -0.298 RESID 397 (E): CB 30.293 30.293 30.317 -0.024 RESID 397 (E): H 7.903 7.903 8.548 -0.645 RESID 398 (N): N 115.019 115.019 114.972 0.047 RESID 398 (N): HA 5.046 5.046 4.937 0.109 RESID 398 (N): C 175.515 175.515 175.275 0.240 RESID 398 (N): CA 51.740 51.740 52.135 -0.395 RESID 398 (N): CB 40.642 40.642 41.201 -0.559 RESID 398 (N): H 9.397 9.397 7.821 1.576 RESID 399 (L): N 128.010 128.010 123.118 4.892 RESID 399 (L): HA 4.044 4.044 4.322 -0.278 RESID 399 (L): C 177.676 177.676 178.620 -0.944 RESID 399 (L): CA 58.347 58.347 58.034 0.313 RESID 399 (L): CB 42.456 42.456 41.763 0.693 RESID 399 (L): H 8.654 8.654 8.934 -0.280 RESID 400 (V): N 110.788 110.788 116.000 -5.212 RESID 400 (V): HA 4.054 4.054 3.860 0.194 RESID 400 (V): C 177.821 177.821 177.304 0.517 RESID 400 (V): CA 64.440 64.440 65.901 -1.461 RESID 400 (V): CB 31.257 31.257 31.019 0.238 RESID 400 (V): H 7.925 7.925 7.923 0.003 RESID 401 (D): N 122.075 122.075 121.225 0.850 RESID 401 (D): HA 4.432 4.432 4.252 0.180 RESID 401 (D): C 176.801 176.801 177.725 -0.924 RESID 401 (D): CA 56.569 56.569 57.081 -0.512 RESID 401 (D): CB 39.589 39.589 40.545 -0.956 RESID 401 (D): H 7.163 7.163 7.567 -0.404 RESID 402 (A): N 123.673 123.673 122.638 1.035 RESID 402 (A): HA 3.680 3.680 3.599 0.081 RESID 402 (A): C 179.290 179.290 178.813 0.477 RESID 402 (A): CA 55.829 55.829 54.967 0.862 RESID 402 (A): CB 18.024 18.024 18.550 -0.526 RESID 402 (A): H 7.040 7.040 7.818 -0.778 RESID 403 (D): N 115.375 115.375 118.970 -3.595 RESID 403 (D): HA 4.264 4.264 4.364 -0.100 RESID 403 (D): C 179.556 179.556 178.354 1.202 RESID 403 (D): CA 57.170 57.170 57.196 -0.026 RESID 403 (D): CB 40.371 40.371 40.986 -0.615 RESID 403 (D): H 8.143 8.143 8.062 0.081 RESID 404 (F): N 120.618 120.618 119.178 1.440 RESID 404 (F): HA 4.352 4.352 4.176 0.176 RESID 404 (F): C 176.521 176.521 177.386 -0.865 RESID 404 (F): CA 60.078 60.078 61.722 -1.644 RESID 404 (F): CB 38.732 38.732 38.949 -0.217 RESID 404 (F): H 7.969 7.969 8.033 -0.064 RESID 405 (C): N 120.485 120.485 117.906 2.579 RESID 405 (C): HA 3.716 3.716 3.944 -0.228 RESID 405 (C): C 176.162 176.162 176.809 -0.647 RESID 405 (C): CA 63.307 63.307 63.452 -0.145 RESID 405 (C): CB 26.159 26.159 26.254 -0.095 RESID 405 (C): H 8.469 8.469 7.705 0.764 RESID 406 (I): N 116.809 116.809 118.022 -1.213 RESID 406 (I): HA 3.320 3.320 3.784 -0.464 RESID 406 (I): C 178.177 178.177 177.531 0.646 RESID 406 (I): CA 65.410 65.410 64.144 1.266 RESID 406 (I): CB 38.091 38.091 37.204 0.887 RESID 406 (I): H 7.326 7.326 7.362 -0.036 RESID 407 (Q): N 116.691 116.691 117.814 -1.123 RESID 407 (Q): HA 3.932 3.932 4.079 -0.147 RESID 407 (Q): C 178.126 178.126 177.302 0.824 RESID 407 (Q): CA 58.698 58.698 57.840 0.858 RESID 407 (Q): CB 28.988 28.988 28.280 0.708 RESID 407 (Q): H 7.372 7.372 7.801 -0.429 RESID 408 (K): N 116.463 116.463 117.872 -1.409 RESID 408 (K): HA 4.103 4.103 4.212 -0.109 RESID 408 (K): C 178.435 178.435 178.484 -0.049 RESID 408 (K): CA 57.639 57.639 58.132 -0.492 RESID 408 (K): CB 33.506 33.506 33.502 0.004 RESID 408 (K): H 8.554 8.554 7.742 0.812 RESID 409 (L): N 114.998 114.998 118.606 -3.608 RESID 409 (L): HA 4.525 4.525 4.226 0.299 RESID 409 (L): C 177.486 177.486 177.517 -0.031 RESID 409 (L): CA 54.712 54.712 55.679 -0.967 RESID 409 (L): CB 43.404 43.404 41.211 2.193 RESID 409 (L): H 8.490 8.490 8.371 0.119 RESID 410 (N): N 118.029 118.029 117.638 0.391 RESID 410 (N): HA 4.506 4.506 4.471 0.035 RESID 410 (N): C 177.314 177.314 174.853 2.461 RESID 410 (N): CA 56.026 56.026 55.384 0.642 RESID 410 (N): CB 38.405 38.405 38.457 -0.052 RESID 410 (N): H 7.682 7.682 8.725 -1.043 RESID 411 (N): N 122.018 122.018 113.204 8.814 RESID 411 (N): HA 4.445 4.445 4.739 -0.294 RESID 411 (N): C 175.464 175.464 174.338 1.126 RESID 411 (N): CA 55.517 55.517 52.334 3.183 RESID 411 (N): CB 37.801 37.801 39.258 -1.458 RESID 411 (N): H 9.100 9.100 7.742 1.358 RESID 412 (Y): N 122.658 122.658 123.234 -0.576 RESID 412 (Y): HA 4.299 4.299 4.341 -0.042 RESID 412 (Y): C 174.194 174.194 174.541 -0.347 RESID 412 (Y): CA 58.425 58.425 59.075 -0.650 RESID 412 (Y): CB 40.700 40.700 38.736 1.964 RESID 412 (Y): H 8.023 8.023 8.041 -0.018 RESID 413 (N): N 125.649 125.649 126.354 -0.705 RESID 413 (N): HA 4.768 4.768 4.798 -0.030 RESID 413 (N): C 172.571 172.571 173.442 -0.871 RESID 413 (N): CB 38.305 38.305 39.886 -1.581 RESID 413 (N): H 7.752 7.752 8.320 -0.568 RESID 414 (Y): N 129.272 129.272 127.502 1.770 RESID 414 (Y): HA 4.748 4.748 4.458 0.290 RESID 414 (Y): C 175.108 175.108 175.246 -0.138 RESID 414 (Y): CB 40.837 40.837 40.998 -0.161 RESID 414 (Y): H 8.886 8.886 8.890 -0.004 RESID 415 (G): N 115.011 115.011 115.147 -0.136 RESID 415 (G): C 175.043 175.043 175.094 -0.051 RESID 415 (G): CA 46.805 46.805 45.376 1.429 RESID 415 (G): H 8.537 8.537 8.708 -0.171 RESID 416 (G): N 104.798 104.798 107.842 -3.044 RESID 416 (G): C 174.338 174.338 174.626 -0.288 RESID 416 (G): CA 45.058 45.058 44.684 0.374 RESID 416 (G): H 7.790 7.790 8.060 -0.270 RESID 417 (C): N 120.490 120.490 122.135 -1.645 RESID 417 (C): HA 4.484 4.484 4.494 -0.010 RESID 417 (C): C 173.147 173.147 174.612 -1.465 RESID 417 (C): CA 58.131 58.131 58.161 -0.030 RESID 417 (C): CB 30.636 30.636 28.992 1.644 RESID 417 (C): H 7.554 7.554 7.725 -0.171 RESID 418 (S): N 117.407 117.407 122.039 -4.632 RESID 418 (S): HA 4.653 4.653 4.637 0.016 RESID 418 (S): C 175.139 175.139 174.023 1.116 RESID 418 (S): CA 57.067 57.067 58.459 -1.392 RESID 418 (S): CB 62.571 62.571 63.429 -0.858 RESID 418 (S): H 8.395 8.395 8.755 -0.360 RESID 419 (L): N 129.091 129.091 127.736 1.355 RESID 419 (L): HA 4.341 4.341 4.471 -0.130 RESID 419 (L): C 177.225 177.225 176.912 0.313 RESID 419 (L): CA 56.258 56.258 54.844 1.414 RESID 419 (L): CB 42.033 42.033 42.398 -0.365 RESID 419 (L): H 9.033 9.033 8.653 0.380 RESID 420 (Q): N 120.940 120.940 121.732 -0.792 RESID 420 (Q): HA 5.014 5.014 4.588 0.426 RESID 420 (Q): C 175.116 175.116 174.683 0.433 RESID 420 (Q): CA 54.237 54.237 53.869 0.368 RESID 420 (Q): CB 29.100 29.100 30.391 -1.291 RESID 420 (Q): H 8.241 8.241 8.644 -0.403 RESID 421 (I): N 126.540 126.540 122.819 3.721 RESID 421 (I): HA 5.344 5.344 5.298 0.046 RESID 421 (I): C 173.854 173.854 175.719 -1.865 RESID 421 (I): CA 59.574 59.574 59.503 0.071 RESID 421 (I): CB 40.541 40.541 41.307 -0.766 RESID 421 (I): H 8.741 8.741 8.491 0.250 RESID 422 (S): N 119.871 119.871 119.980 -0.109 RESID 422 (S): HA 4.529 4.529 4.834 -0.305 RESID 422 (S): C 173.629 173.629 172.635 0.994 RESID 422 (S): CA 56.844 56.844 57.033 -0.189 RESID 422 (S): CB 66.225 66.225 65.878 0.347 RESID 422 (S): H 9.059 9.059 8.969 0.090 RESID 423 (Y): N 118.624 118.624 122.271 -3.647 RESID 423 (Y): HA 4.907 4.907 4.915 -0.008 RESID 423 (Y): C 176.598 176.598 176.390 0.208 RESID 423 (Y): CA 59.203 59.203 59.517 -0.314 RESID 423 (Y): CB 38.303 38.303 39.130 -0.827 RESID 423 (Y): H 8.199 8.199 8.830 -0.631 RESID 424 (A): N 124.195 124.195 130.033 -5.838 RESID 424 (A): HA 4.544 4.544 4.747 -0.203 RESID 424 (A): C 177.120 177.120 177.427 -0.307 RESID 424 (A): CA 51.836 51.836 52.132 -0.296 RESID 424 (A): CB 20.106 20.106 19.244 0.862 RESID 424 (A): H 9.262 9.262 8.724 0.538 RESID 425 (R): N 122.152 122.152 126.506 -4.354 RESID 425 (R): HA 4.502 4.502 4.051 0.451 RESID 425 (R): C 174.676 174.676 176.183 -1.507 RESID 425 (R): CA 54.885 54.885 58.906 -4.021 RESID 425 (R): CB 32.669 32.669 30.745 1.924 RESID 425 (R): H 9.267 9.267 8.617 0.650 RESID 426 (R): N 126.084 126.084 119.696 6.388 RESID 426 (R): HA 4.658 4.658 4.451 0.207 RESID 426 (R): C 174.748 174.748 174.698 0.050 RESID 426 (R): CA 55.370 55.370 54.449 0.921 RESID 426 (R): CB 31.433 31.433 28.580 2.853 RESID 426 (R): H 8.598 8.598 8.083 0.515 N HA C CA CB H RESID 329 (H): ----- -0.142 -0.170 1.741 0.341 ----- RESID 330 (I): 0.399 0.174 -0.863 -1.193 1.733 -0.480 RESID 331 (D): 0.263 0.286 -0.817 -0.746 1.874 -0.307 RESID 332 (E): 4.917 1.013 -0.499 -0.271 1.373 0.307 RESID 333 (T): 0.553 -0.058 0.736 0.569 0.290 0.243 RESID 334 (A): 3.154 -0.080 1.601 0.779 0.250 0.427 RESID 335 (A): 0.314 -0.352 -0.408 0.195 -0.585 0.261 RESID 336 (K): -1.926 0.070 0.429 -0.309 0.114 0.389 RESID 337 (F): 2.707 0.028 -0.281 0.972 1.144 -0.212 RESID 338 (T): -6.982 -0.331 0.133 -0.669 -0.415 -0.266 RESID 339 (E): 2.217 -0.079 0.230 0.804 -0.548 -0.864 RESID 340 (G): 1.325 ----- -0.961 0.924 ----- 0.279 RESID 341 (V): -4.600 0.326 0.061 0.557 -0.916 -0.081 RESID 342 (N): 5.743 -0.015 ----- ----- 2.255 0.656 RESID 343 (P): ----- 0.040 0.156 -0.873 -0.235 ----- RESID 344 (G): -3.226 ----- 2.070 2.454 ----- -0.160 RESID 345 (G): 1.340 ----- -0.450 0.415 ----- 0.832 RESID 346 (D): -4.445 0.082 -1.317 -0.236 2.142 -0.191 RESID 347 (R): -0.180 -1.512 1.037 1.090 2.463 0.172 RESID 348 (N): 6.750 0.014 -3.801 0.917 -0.574 -0.504 RESID 349 (C): -4.641 -0.712 -0.878 5.467 -0.105 0.060 RESID 350 (F): -3.947 0.076 -0.954 -0.564 -0.298 -0.821 RESID 351 (I): -0.362 0.221 -1.218 -1.625 2.317 0.397 RESID 352 (Y): -1.918 -0.082 -0.821 ----- 0.882 0.157 RESID 353 (C): 0.480 0.162 -0.650 -0.613 -0.155 0.186 RESID 354 (S): -0.145 0.497 -0.268 0.438 1.866 0.355 RESID 355 (N): -5.383 0.044 0.536 -0.353 0.697 -0.024 RESID 356 (L): -4.016 -0.197 ----- 0.217 -0.787 0.848 RESID 357 (P): ----- 0.321 ----- 0.495 -0.764 ----- RESID 358 (F): ----- 0.048 ----- -0.441 -1.139 0.830 RESID 359 (S): -1.808 -0.198 -0.064 -0.482 0.051 -0.109 RESID 360 (T): 2.137 -0.472 -0.729 1.289 -0.586 0.069 RESID 361 (A): 3.745 0.122 0.554 ----- 0.271 1.618 RESID 362 (R): 3.105 -0.270 0.670 1.278 -1.067 0.320 RESID 363 (S): -1.674 -0.181 1.797 1.601 -0.851 0.227 RESID 364 (D): 0.292 -0.134 1.450 1.394 0.088 -0.446 RESID 365 (L): -2.678 -0.169 1.338 -0.192 -0.883 0.403 RESID 366 (F): 0.339 -0.433 1.114 1.579 0.579 -0.648 RESID 367 (D): 1.202 -0.049 -0.806 -0.461 -0.658 -0.848 RESID 368 (L): 5.102 -0.329 -1.272 1.349 1.015 0.143 RESID 369 (F): -5.900 -0.282 0.519 -0.864 -1.587 -0.120 RESID 370 (G): 4.896 ----- ----- 0.418 ----- -0.724 RESID 371 (P): ----- -0.204 0.374 1.150 0.504 ----- RESID 372 (I): -2.476 -0.356 -1.702 -0.223 -0.794 -1.020 RESID 373 (G): -1.946 ----- -2.334 -0.041 ----- -0.824 RESID 374 (K): -5.318 -0.378 1.140 3.451 1.804 -0.518 RESID 375 (I): 2.641 0.948 -0.532 -2.016 3.675 0.738 RESID 376 (N): -0.080 0.069 0.435 -0.335 -0.770 0.121 RESID 377 (N): -0.859 -0.254 -0.586 -0.386 3.655 -0.526 RESID 378 (A): 2.280 0.171 -0.325 0.656 -0.245 0.449 RESID 379 (E): -2.653 0.059 0.816 -1.203 0.165 -0.454 RESID 380 (L): -0.424 0.034 0.578 0.135 -1.097 0.661 RESID 381 (K): 0.978 0.216 ----- -0.845 1.184 0.211 RESID 382 (P): ----- 0.516 0.113 -0.456 0.639 ----- RESID 383 (Q): -2.291 0.167 ----- -0.685 0.026 0.519 RESID 384 (E): -3.841 -0.014 ----- 0.298 0.677 -0.243 RESID 385 (N): 0.181 -0.143 0.858 0.153 -1.214 0.672 RESID 386 (G): -0.070 ----- 0.309 0.376 ----- 0.308 RESID 387 (Q): 0.490 -0.044 ----- 0.947 -1.664 0.040 RESID 388 (P): ----- 0.043 -0.616 0.128 -0.355 ----- RESID 389 (T): -7.136 -0.092 1.425 -0.417 1.847 -0.221 RESID 390 (G): 3.808 ----- -1.374 1.443 ----- 0.270 RESID 391 (V): -1.352 0.306 0.474 -0.954 -0.855 0.237 RESID 392 (A): -2.013 -0.152 -0.874 0.186 3.158 0.173 RESID 393 (V): -1.833 -0.224 -0.782 -0.477 -0.496 -0.698 RESID 394 (V): 2.463 -0.591 -1.627 0.388 -1.122 -0.349 RESID 395 (E): 5.339 -0.781 1.193 -0.812 -1.710 0.008 RESID 396 (Y): 3.876 -0.358 -0.955 2.436 -3.518 0.119 RESID 397 (E): -1.459 0.044 -0.341 -0.298 -0.024 -0.645 RESID 398 (N): 0.047 0.109 0.240 -0.395 -0.559 1.576 RESID 399 (L): 4.892 -0.278 -0.944 0.313 0.693 -0.280 RESID 400 (V): -5.212 0.194 0.517 -1.461 0.238 0.003 RESID 401 (D): 0.850 0.180 -0.924 -0.512 -0.956 -0.404 RESID 402 (A): 1.035 0.081 0.477 0.862 -0.526 -0.778 RESID 403 (D): -3.595 -0.100 1.202 -0.026 -0.615 0.081 RESID 404 (F): 1.440 0.176 -0.865 -1.644 -0.217 -0.064 RESID 405 (C): 2.579 -0.228 -0.647 -0.145 -0.095 0.764 RESID 406 (I): -1.213 -0.464 0.646 1.266 0.887 -0.036 RESID 407 (Q): -1.123 -0.147 0.824 0.858 0.708 -0.429 RESID 408 (K): -1.409 -0.109 -0.049 -0.492 0.004 0.812 RESID 409 (L): -3.608 0.299 -0.031 -0.967 2.193 0.119 RESID 410 (N): 0.391 0.035 2.461 0.642 -0.052 -1.043 RESID 411 (N): 8.814 -0.294 1.126 3.183 -1.458 1.358 RESID 412 (Y): -0.576 -0.042 -0.347 -0.650 1.964 -0.018 RESID 413 (N): -0.705 -0.030 -0.871 ----- -1.581 -0.568 RESID 414 (Y): 1.770 0.290 -0.138 ----- -0.161 -0.004 RESID 415 (G): -0.136 ----- -0.051 1.429 ----- -0.171 RESID 416 (G): -3.044 ----- -0.288 0.374 ----- -0.270 RESID 417 (C): -1.645 -0.010 -1.465 -0.030 1.644 -0.171 RESID 418 (S): -4.632 0.016 1.116 -1.392 -0.858 -0.360 RESID 419 (L): 1.355 -0.130 0.313 1.414 -0.365 0.380 RESID 420 (Q): -0.792 0.426 0.433 0.368 -1.291 -0.403 RESID 421 (I): 3.721 0.046 -1.865 0.071 -0.766 0.250 RESID 422 (S): -0.109 -0.305 0.994 -0.189 0.347 0.090 RESID 423 (Y): -3.647 -0.008 0.208 -0.314 -0.827 -0.631 RESID 424 (A): -5.838 -0.203 -0.307 -0.296 0.862 0.538 RESID 425 (R): -4.354 0.451 -1.507 -4.021 1.924 0.650 RESID 426 (R): 6.388 0.207 0.050 0.921 2.853 0.515 DATA CS_STAT_INFO N RMS: 3.288 ppm Count: 91 Average Difference: 0.252 +/- 3.297 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 108 Average Difference: -0.003 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 89 Average Difference: 0.077 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 94 Average Difference: -0.202 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 90 Average Difference: -0.191 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 92 Average Difference: -0.032 +/- 0.538 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.421 0.108 RESID 328 (S): CA 58.118 58.118 58.274 -0.156 RESID 328 (S): CB 64.117 64.117 63.415 0.702 RESID 329 (H): HA 4.654 4.654 4.650 0.004 RESID 329 (H): C 173.744 173.744 175.112 -1.368 RESID 329 (H): CA 56.885 56.885 55.593 1.292 RESID 329 (H): CB 30.774 30.774 30.135 0.639 RESID 330 (I): N 122.460 122.460 113.624 8.836 RESID 330 (I): HA 4.082 4.082 4.447 -0.365 RESID 330 (I): C 175.646 175.646 174.955 0.691 RESID 330 (I): CA 61.398 61.398 60.289 1.109 RESID 330 (I): CB 38.970 38.970 37.937 1.033 RESID 330 (I): H 8.061 8.061 8.160 -0.099 RESID 331 (D): N 124.249 124.249 122.497 1.752 RESID 331 (D): HA 4.660 4.660 4.944 -0.284 RESID 331 (D): C 176.442 176.442 177.063 -0.621 RESID 331 (D): CA 54.302 54.302 52.852 1.450 RESID 331 (D): CB 41.269 41.269 43.501 -2.232 RESID 331 (D): H 8.410 8.410 8.074 0.336 RESID 332 (E): N 123.804 123.804 125.374 -1.570 RESID 332 (E): HA 4.228 4.228 4.155 0.073 RESID 332 (E): C 177.825 177.825 177.898 -0.073 RESID 332 (E): CA 58.320 58.320 59.089 -0.769 RESID 332 (E): CB 30.092 30.092 28.990 1.102 RESID 332 (E): H 8.545 8.545 8.979 -0.434 RESID 333 (T): N 116.117 116.117 118.539 -2.422 RESID 333 (T): HA 4.011 4.011 4.044 -0.033 RESID 333 (T): C 176.332 176.332 175.792 0.540 RESID 333 (T): CA 65.479 65.479 66.499 -1.020 RESID 333 (T): CB 68.808 68.808 68.267 0.540 RESID 333 (T): H 8.226 8.226 7.793 0.433 RESID 334 (A): N 125.189 125.189 122.941 2.248 RESID 334 (A): HA 3.999 3.999 4.205 -0.206 RESID 334 (A): C 180.271 180.271 177.971 2.300 RESID 334 (A): CA 55.469 55.469 54.390 1.079 RESID 334 (A): CB 18.601 18.601 18.161 0.440 RESID 334 (A): H 8.273 8.273 8.118 0.155 RESID 335 (A): N 121.487 121.487 120.264 1.223 RESID 335 (A): HA 3.902 3.902 4.226 -0.324 RESID 335 (A): C 179.157 179.157 179.546 -0.389 RESID 335 (A): CA 55.039 55.039 54.287 0.752 RESID 335 (A): CB 18.180 18.180 18.959 -0.779 RESID 335 (A): H 8.369 8.369 7.862 0.507 RESID 336 (K): N 116.913 116.913 120.944 -4.031 RESID 336 (K): HA 4.131 4.131 4.053 0.078 RESID 336 (K): C 178.777 178.777 179.209 -0.432 RESID 336 (K): CA 58.398 58.398 58.426 -0.028 RESID 336 (K): CB 32.169 32.169 32.211 -0.042 RESID 336 (K): H 8.035 8.035 7.589 0.446 RESID 337 (F): N 118.691 118.691 117.192 1.499 RESID 337 (F): HA 4.337 4.337 4.353 -0.016 RESID 337 (F): C 175.524 175.524 175.923 -0.399 RESID 337 (F): CA 60.902 60.902 60.523 0.379 RESID 337 (F): CB 40.583 40.583 39.329 1.254 RESID 337 (F): H 8.163 8.163 8.684 -0.521 RESID 338 (T): N 100.949 100.949 107.207 -6.258 RESID 338 (T): HA 4.053 4.053 4.380 -0.327 RESID 338 (T): C 174.723 174.723 174.403 0.320 RESID 338 (T): CA 61.710 61.710 61.949 -0.239 RESID 338 (T): CB 70.426 70.426 70.013 0.413 RESID 338 (T): H 7.441 7.441 7.666 -0.225 RESID 339 (E): N 125.851 125.851 123.031 2.820 RESID 339 (E): HA 4.125 4.125 4.192 -0.067 RESID 339 (E): C 177.485 177.485 176.942 0.543 RESID 339 (E): CA 58.023 58.023 56.782 1.241 RESID 339 (E): CB 29.486 29.486 29.896 -0.410 RESID 339 (E): H 7.454 7.454 7.763 -0.309 RESID 340 (G): N 114.957 114.957 114.423 0.534 RESID 340 (G): C 173.236 173.236 174.211 -0.975 RESID 340 (G): CA 46.021 46.021 45.286 0.735 RESID 340 (G): H 9.007 9.007 8.841 0.166 RESID 341 (V): N 117.477 117.477 121.105 -3.628 RESID 341 (V): HA 4.436 4.436 4.055 0.381 RESID 341 (V): C 174.547 174.547 174.705 -0.158 RESID 341 (V): CA 62.563 62.563 62.447 0.116 RESID 341 (V): CB 31.667 31.667 32.443 -0.776 RESID 341 (V): H 7.237 7.237 7.226 0.011 RESID 342 (N): N 127.142 127.142 121.675 5.467 RESID 342 (N): HA 4.854 4.854 4.818 0.036 RESID 342 (N): CB 42.265 42.265 40.176 2.088 RESID 342 (N): H 8.774 8.774 8.047 0.727 RESID 343 (P): HA 3.986 3.986 3.922 0.064 RESID 343 (P): C 177.433 177.433 177.243 0.190 RESID 343 (P): CA 61.945 61.945 62.848 -0.903 RESID 343 (P): CB 31.810 31.810 31.971 -0.161 RESID 344 (G): N 104.635 104.635 108.298 -3.663 RESID 344 (G): C 176.810 176.810 174.911 1.899 RESID 344 (G): CA 47.617 47.617 45.133 2.484 RESID 344 (G): H 8.084 8.084 8.026 0.058 RESID 345 (G): N 108.317 108.317 108.133 0.184 RESID 345 (G): C 173.452 173.452 173.043 0.409 RESID 345 (G): CA 44.413 44.413 44.044 0.369 RESID 345 (G): H 8.933 8.933 8.048 0.885 RESID 346 (D): N 118.647 118.647 121.453 -2.806 RESID 346 (D): HA 4.635 4.635 4.718 -0.083 RESID 346 (D): C 174.546 174.546 175.095 -0.549 RESID 346 (D): CA 53.301 53.301 53.738 -0.437 RESID 346 (D): CB 42.015 42.015 42.470 -0.455 RESID 346 (D): H 8.233 8.233 8.164 0.069 RESID 347 (R): N 120.155 120.155 118.722 1.433 RESID 347 (R): HA 1.291 1.291 3.246 -1.955 RESID 347 (R): C 175.352 175.352 174.401 0.951 RESID 347 (R): CA 57.308 57.308 56.209 1.099 RESID 347 (R): CB 30.369 30.369 27.609 2.760 RESID 347 (R): H 7.957 7.957 7.935 0.022 RESID 348 (N): N 122.972 122.972 114.554 8.418 RESID 348 (N): HA 4.597 4.597 4.616 -0.019 RESID 348 (N): C 170.699 170.699 176.337 -5.638 RESID 348 (N): CA 53.554 53.554 52.359 1.195 RESID 348 (N): CB 38.940 38.940 39.733 -0.793 RESID 348 (N): H 7.257 7.257 7.016 0.241 RESID 349 (C): N 113.504 113.504 116.135 -2.631 RESID 349 (C): HA 4.193 4.193 4.770 -0.577 RESID 349 (C): C 173.282 173.282 174.130 -0.848 RESID 349 (C): CA 63.320 63.320 58.134 5.186 RESID 349 (C): CB 28.119 28.119 27.996 0.123 RESID 349 (C): H 8.547 8.547 8.744 -0.197 RESID 350 (F): N 117.559 117.559 120.030 -2.471 RESID 350 (F): HA 5.248 5.248 5.515 -0.267 RESID 350 (F): C 174.684 174.684 175.462 -0.778 RESID 350 (F): CA 57.124 57.124 56.735 0.389 RESID 350 (F): CB 40.153 40.153 41.489 -1.336 RESID 350 (F): H 8.412 8.412 8.091 0.321 RESID 351 (I): N 121.862 121.862 120.676 1.186 RESID 351 (I): HA 4.877 4.877 4.703 0.174 RESID 351 (I): C 173.775 173.775 174.675 -0.900 RESID 351 (I): CA 56.862 56.862 58.525 -1.663 RESID 351 (I): CB 40.043 40.043 38.828 1.214 RESID 351 (I): H 9.703 9.703 9.363 0.340 RESID 352 (Y): N 127.422 127.422 128.535 -1.113 RESID 352 (Y): HA 4.729 4.729 4.991 -0.262 RESID 352 (Y): C 173.208 173.208 173.942 -0.734 RESID 352 (Y): CB 41.940 41.940 41.600 0.340 RESID 352 (Y): H 9.395 9.395 9.247 0.148 RESID 353 (C): N 128.796 128.796 127.533 1.263 RESID 353 (C): HA 5.634 5.634 5.625 0.009 RESID 353 (C): C 172.038 172.038 172.566 -0.528 RESID 353 (C): CA 55.862 55.862 56.343 -0.481 RESID 353 (C): CB 29.687 29.687 30.283 -0.596 RESID 353 (C): H 8.709 8.709 8.498 0.211 RESID 354 (S): N 122.219 122.219 122.163 0.056 RESID 354 (S): HA 5.574 5.574 5.217 0.357 RESID 354 (S): C 173.380 173.380 173.660 -0.280 RESID 354 (S): CA 56.788 56.788 56.146 0.642 RESID 354 (S): CB 67.119 67.119 65.164 1.955 RESID 354 (S): H 9.462 9.462 9.068 0.394 RESID 355 (N): N 114.875 114.875 119.328 -4.453 RESID 355 (N): HA 4.376 4.376 4.368 0.008 RESID 355 (N): C 174.593 174.593 173.863 0.730 RESID 355 (N): CA 53.733 53.733 54.172 -0.439 RESID 355 (N): CB 38.325 38.325 37.811 0.514 RESID 355 (N): H 8.566 8.566 8.590 -0.024 RESID 356 (L): N 115.330 115.330 119.867 -4.537 RESID 356 (L): HA 4.252 4.252 4.464 -0.212 RESID 356 (L): CA 54.227 54.227 54.068 0.159 RESID 356 (L): CB 40.986 40.986 41.660 -0.674 RESID 356 (L): H 8.783 8.783 7.812 0.971 RESID 357 (P): HA 4.462 4.462 4.221 0.241 RESID 357 (P): CA 62.861 62.861 62.471 0.390 RESID 357 (P): CB 31.705 31.705 32.842 -1.137 RESID 358 (F): HA 4.477 4.477 4.454 0.023 RESID 358 (F): CA 58.773 58.773 57.891 0.882 RESID 358 (F): CB 37.249 37.249 37.967 -0.718 RESID 358 (F): H 9.179 9.179 8.242 0.937 RESID 359 (S): N 112.113 112.113 114.692 -2.579 RESID 359 (S): HA 4.322 4.322 4.547 -0.225 RESID 359 (S): C 174.469 174.469 174.874 -0.405 RESID 359 (S): CA 58.445 58.445 58.342 0.103 RESID 359 (S): CB 63.157 63.157 63.239 -0.081 RESID 359 (S): H 7.886 7.886 7.975 -0.089 RESID 360 (T): N 120.161 120.161 118.456 1.705 RESID 360 (T): HA 3.985 3.985 4.374 -0.389 RESID 360 (T): C 172.629 172.629 173.505 -0.876 RESID 360 (T): CA 65.828 65.828 64.541 1.287 RESID 360 (T): CB 69.263 69.263 69.710 -0.447 RESID 360 (T): H 7.578 7.578 7.481 0.097 RESID 361 (A): N 131.908 131.908 126.766 5.142 RESID 361 (A): HA 4.858 4.858 4.683 0.175 RESID 361 (A): C 178.432 178.432 177.685 0.747 RESID 361 (A): CB 21.595 21.595 21.309 0.285 RESID 361 (A): H 9.728 9.728 8.328 1.400 RESID 362 (R): N 123.089 123.089 120.425 2.664 RESID 362 (R): HA 3.742 3.742 4.115 -0.373 RESID 362 (R): C 178.911 178.911 178.382 0.529 RESID 362 (R): CA 61.052 61.052 58.809 2.243 RESID 362 (R): CB 29.222 29.222 29.815 -0.593 RESID 362 (R): H 9.146 9.146 8.903 0.243 RESID 363 (S): N 110.693 110.693 113.847 -3.154 RESID 363 (S): HA 4.245 4.245 4.418 -0.173 RESID 363 (S): C 177.428 177.428 175.508 1.920 RESID 363 (S): CA 61.746 61.746 60.291 1.455 RESID 363 (S): CB 61.841 61.841 62.680 -0.839 RESID 363 (S): H 8.542 8.542 8.268 0.274 RESID 364 (D): N 120.802 120.802 121.810 -1.008 RESID 364 (D): HA 4.506 4.506 4.577 -0.071 RESID 364 (D): C 178.851 178.851 177.752 1.099 RESID 364 (D): CA 57.314 57.314 56.639 0.675 RESID 364 (D): CB 41.201 41.201 41.237 -0.036 RESID 364 (D): H 7.324 7.324 7.827 -0.503 RESID 365 (L): N 116.278 116.278 119.204 -2.926 RESID 365 (L): HA 3.986 3.986 3.934 0.052 RESID 365 (L): C 179.427 179.427 178.581 0.846 RESID 365 (L): CA 57.272 57.272 57.723 -0.451 RESID 365 (L): CB 41.145 41.145 41.650 -0.505 RESID 365 (L): H 7.860 7.860 7.420 0.440 RESID 366 (F): N 117.171 117.171 113.750 3.421 RESID 366 (F): HA 3.865 3.865 4.300 -0.435 RESID 366 (F): C 178.806 178.806 177.008 1.798 RESID 366 (F): CA 62.476 62.476 60.422 2.054 RESID 366 (F): CB 38.288 38.288 38.079 0.209 RESID 366 (F): H 7.327 7.327 8.507 -1.180 RESID 367 (D): N 120.564 120.564 120.770 -0.206 RESID 367 (D): HA 4.480 4.480 4.536 -0.056 RESID 367 (D): C 176.534 176.534 177.821 -1.287 RESID 367 (D): CA 57.056 57.056 57.499 -0.443 RESID 367 (D): CB 40.638 40.638 41.398 -0.760 RESID 367 (D): H 7.445 7.445 7.587 -0.142 RESID 368 (L): N 119.432 119.432 115.766 3.666 RESID 368 (L): HA 4.025 4.025 4.334 -0.309 RESID 368 (L): C 176.145 176.145 178.260 -2.115 RESID 368 (L): CA 56.873 56.873 56.550 0.323 RESID 368 (L): CB 43.319 43.319 42.270 1.050 RESID 368 (L): H 7.606 7.606 7.390 0.216 RESID 369 (F): N 112.071 112.071 117.609 -5.538 RESID 369 (F): HA 4.232 4.232 4.586 -0.354 RESID 369 (F): C 178.931 178.931 178.380 0.551 RESID 369 (F): CA 59.997 59.997 60.572 -0.575 RESID 369 (F): CB 38.252 38.252 39.696 -1.444 RESID 369 (F): H 8.345 8.345 8.234 0.111 RESID 370 (G): N 112.888 112.888 108.494 4.394 RESID 370 (G): CA 47.798 47.798 47.590 0.208 RESID 370 (G): H 7.930 7.930 8.652 -0.722 RESID 371 (P): HA 4.303 4.303 4.631 -0.328 RESID 371 (P): C 177.165 177.165 176.834 0.331 RESID 371 (P): CA 64.983 64.983 63.498 1.485 RESID 371 (P): CB 31.938 31.938 31.655 0.283 RESID 372 (I): N 114.504 114.504 118.026 -3.522 RESID 372 (I): HA 3.768 3.768 4.219 -0.451 RESID 372 (I): C 175.350 175.350 177.022 -1.672 RESID 372 (I): CA 61.367 61.367 61.945 -0.578 RESID 372 (I): CB 37.369 37.369 38.341 -0.972 RESID 372 (I): H 6.958 6.958 8.101 -1.143 RESID 373 (G): N 104.318 104.318 105.709 -1.391 RESID 373 (G): C 170.883 170.883 172.228 -1.345 RESID 373 (G): CA 44.944 44.944 44.990 -0.046 RESID 373 (G): H 7.378 7.378 7.548 -0.170 RESID 374 (K): N 117.509 117.509 122.598 -5.089 RESID 374 (K): HA 4.189 4.189 4.481 -0.292 RESID 374 (K): C 176.856 176.856 175.711 1.145 RESID 374 (K): CA 58.072 58.072 55.779 2.293 RESID 374 (K): CB 32.810 32.810 32.665 0.145 RESID 374 (K): H 8.142 8.142 8.553 -0.411 RESID 375 (I): N 128.142 128.142 128.193 -0.051 RESID 375 (I): HA 4.034 4.034 3.352 0.682 RESID 375 (I): C 176.114 176.114 176.621 -0.507 RESID 375 (I): CA 60.410 60.410 61.583 -1.173 RESID 375 (I): CB 40.568 40.568 37.240 3.328 RESID 375 (I): H 8.618 8.618 8.488 0.130 RESID 376 (N): N 125.368 125.368 128.094 -2.726 RESID 376 (N): HA 4.741 4.741 4.623 0.118 RESID 376 (N): C 175.240 175.240 174.975 0.265 RESID 376 (N): CA 53.588 53.588 54.707 -1.119 RESID 376 (N): CB 39.260 39.260 39.161 0.099 RESID 376 (N): H 8.887 8.887 8.752 0.135 RESID 377 (N): N 115.475 115.475 116.118 -0.643 RESID 377 (N): HA 4.583 4.583 4.857 -0.274 RESID 377 (N): C 171.812 171.812 172.217 -0.405 RESID 377 (N): CA 52.860 52.860 52.959 -0.099 RESID 377 (N): CB 45.153 45.153 41.945 3.208 RESID 377 (N): H 7.318 7.318 7.626 -0.308 RESID 378 (A): N 123.304 123.304 121.100 2.204 RESID 378 (A): HA 4.936 4.936 4.786 0.150 RESID 378 (A): C 174.171 174.171 174.873 -0.702 RESID 378 (A): CA 52.279 52.279 51.566 0.713 RESID 378 (A): CB 21.364 21.364 21.798 -0.434 RESID 378 (A): H 8.599 8.599 8.225 0.374 RESID 379 (E): N 115.865 115.865 120.096 -4.231 RESID 379 (E): HA 4.703 4.703 4.778 -0.075 RESID 379 (E): C 175.279 175.279 174.445 0.834 RESID 379 (E): CA 53.706 53.706 54.825 -1.119 RESID 379 (E): CB 34.662 34.662 34.155 0.507 RESID 379 (E): H 8.281 8.281 8.794 -0.513 RESID 380 (L): N 121.221 121.221 121.649 -0.428 RESID 380 (L): HA 4.740 4.740 4.834 -0.094 RESID 380 (L): C 177.196 177.196 176.582 0.614 RESID 380 (L): CA 53.694 53.694 53.321 0.373 RESID 380 (L): CB 42.181 42.181 44.029 -1.848 RESID 380 (L): H 9.226 9.226 8.556 0.670 RESID 381 (K): N 125.411 125.411 124.151 1.260 RESID 381 (K): HA 4.661 4.661 4.453 0.208 RESID 381 (K): CA 53.835 53.835 54.572 -0.737 RESID 381 (K): CB 34.425 34.425 33.274 1.151 RESID 381 (K): H 8.666 8.666 8.382 0.284 RESID 382 (P): HA 4.892 4.892 4.400 0.492 RESID 382 (P): C 175.862 175.862 176.053 -0.191 RESID 382 (P): CA 62.380 62.380 62.943 -0.563 RESID 382 (P): CB 33.002 33.002 32.643 0.359 RESID 383 (Q): N 116.126 116.126 118.573 -2.447 RESID 383 (Q): HA 4.674 4.674 4.488 0.186 RESID 383 (Q): CA 55.004 55.004 55.707 -0.703 RESID 383 (Q): CB 31.028 31.028 30.852 0.176 RESID 383 (Q): H 8.730 8.730 8.228 0.502 RESID 384 (E): N 122.808 122.808 126.955 -4.147 RESID 384 (E): HA 4.094 4.094 4.097 -0.003 RESID 384 (E): CA 59.023 59.023 58.738 0.285 RESID 384 (E): CB 30.110 30.110 29.440 0.670 RESID 384 (E): H 8.775 8.775 8.962 -0.187 RESID 385 (N): N 116.384 116.384 116.313 0.071 RESID 385 (N): HA 4.521 4.521 4.684 -0.163 RESID 385 (N): C 176.919 176.919 175.910 1.009 RESID 385 (N): CA 53.173 53.173 52.935 0.238 RESID 385 (N): CB 37.502 37.502 38.559 -1.057 RESID 385 (N): H 8.669 8.669 7.852 0.817 RESID 386 (G): N 106.569 106.569 106.949 -0.380 RESID 386 (G): C 174.412 174.412 174.177 0.235 RESID 386 (G): CA 45.845 45.845 45.308 0.537 RESID 386 (G): H 8.202 8.202 7.870 0.332 RESID 387 (Q): N 120.270 120.270 120.711 -0.441 RESID 387 (Q): HA 4.590 4.590 4.407 0.183 RESID 387 (Q): CA 53.497 53.497 53.410 0.087 RESID 387 (Q): CB 27.754 27.754 28.936 -1.183 RESID 387 (Q): H 7.998 7.998 8.000 -0.002 RESID 388 (P): HA 4.526 4.526 4.372 0.154 RESID 388 (P): C 176.554 176.554 176.784 -0.230 RESID 388 (P): CA 63.055 63.055 62.795 0.260 RESID 388 (P): CB 32.368 32.368 32.393 -0.025 RESID 389 (T): N 108.985 108.985 115.379 -6.394 RESID 389 (T): HA 4.292 4.292 4.382 -0.090 RESID 389 (T): C 177.599 177.599 176.054 1.545 RESID 389 (T): CA 61.723 61.723 61.454 0.269 RESID 389 (T): CB 71.140 71.140 69.361 1.779 RESID 389 (T): H 8.449 8.449 8.750 -0.301 RESID 390 (G): N 113.310 113.310 109.706 3.604 RESID 390 (G): C 172.086 172.086 173.463 -1.377 RESID 390 (G): CA 46.834 46.834 45.404 1.430 RESID 390 (G): H 9.049 9.049 8.719 0.330 RESID 391 (V): N 119.036 119.036 119.929 -0.893 RESID 391 (V): HA 5.171 5.171 4.834 0.337 RESID 391 (V): C 174.787 174.787 174.156 0.631 RESID 391 (V): CA 60.070 60.070 60.989 -0.919 RESID 391 (V): CB 34.197 34.197 35.520 -1.323 RESID 391 (V): H 7.809 7.809 7.370 0.439 RESID 392 (A): N 126.730 126.730 128.416 -1.686 RESID 392 (A): HA 5.112 5.112 5.253 -0.141 RESID 392 (A): C 174.237 174.237 175.049 -0.812 RESID 392 (A): CA 49.720 49.720 49.529 0.191 RESID 392 (A): CB 25.613 25.613 22.516 3.097 RESID 392 (A): H 9.107 9.107 8.884 0.223 RESID 393 (V): N 117.635 117.635 119.423 -1.788 RESID 393 (V): HA 4.950 4.950 5.172 -0.222 RESID 393 (V): C 174.280 174.280 174.990 -0.710 RESID 393 (V): CA 60.457 60.457 60.898 -0.441 RESID 393 (V): CB 34.420 34.420 35.375 -0.955 RESID 393 (V): H 8.300 8.300 8.979 -0.679 RESID 394 (V): N 126.499 126.499 123.862 2.637 RESID 394 (V): HA 4.213 4.213 4.776 -0.563 RESID 394 (V): C 172.839 172.839 174.404 -1.565 RESID 394 (V): CA 60.812 60.812 60.485 0.327 RESID 394 (V): CB 34.885 34.885 36.015 -1.130 RESID 394 (V): H 8.745 8.745 9.111 -0.366 RESID 395 (E): N 127.182 127.182 122.178 5.004 RESID 395 (E): HA 4.341 4.341 5.136 -0.795 RESID 395 (E): C 175.731 175.731 174.492 1.239 RESID 395 (E): CA 53.829 53.829 54.596 -0.767 RESID 395 (E): CB 32.740 32.740 34.474 -1.734 RESID 395 (E): H 8.859 8.859 8.857 0.002 RESID 396 (Y): N 128.326 128.326 124.991 3.335 RESID 396 (Y): HA 4.678 4.678 4.966 -0.288 RESID 396 (Y): C 175.308 175.308 175.323 -0.015 RESID 396 (Y): CA 59.814 59.814 57.671 2.143 RESID 396 (Y): CB 39.262 39.262 42.204 -2.942 RESID 396 (Y): H 8.447 8.447 8.628 -0.181 RESID 397 (E): N 120.666 120.666 122.574 -1.908 RESID 397 (E): HA 4.092 4.092 4.116 -0.024 RESID 397 (E): C 175.741 175.741 176.442 -0.701 RESID 397 (E): CA 58.906 58.906 59.063 -0.157 RESID 397 (E): CB 30.293 30.293 30.416 -0.123 RESID 397 (E): H 7.903 7.903 8.710 -0.807 RESID 398 (N): N 115.019 115.019 115.854 -0.835 RESID 398 (N): HA 5.046 5.046 4.941 0.105 RESID 398 (N): C 175.515 175.515 175.290 0.225 RESID 398 (N): CA 51.740 51.740 52.067 -0.327 RESID 398 (N): CB 40.642 40.642 40.987 -0.345 RESID 398 (N): H 9.397 9.397 7.887 1.510 RESID 399 (L): N 128.010 128.010 123.811 4.199 RESID 399 (L): HA 4.044 4.044 4.258 -0.214 RESID 399 (L): C 177.676 177.676 178.768 -1.092 RESID 399 (L): CA 58.347 58.347 58.060 0.287 RESID 399 (L): CB 42.456 42.456 41.878 0.578 RESID 399 (L): H 8.654 8.654 8.998 -0.344 RESID 400 (V): N 110.788 110.788 115.788 -5.000 RESID 400 (V): HA 4.054 4.054 3.893 0.161 RESID 400 (V): C 177.821 177.821 177.373 0.448 RESID 400 (V): CA 64.440 64.440 65.679 -1.239 RESID 400 (V): CB 31.257 31.257 31.041 0.216 RESID 400 (V): H 7.925 7.925 7.900 0.025 RESID 401 (D): N 122.075 122.075 121.346 0.729 RESID 401 (D): HA 4.432 4.432 4.298 0.134 RESID 401 (D): C 176.801 176.801 177.686 -0.885 RESID 401 (D): CA 56.569 56.569 56.943 -0.374 RESID 401 (D): CB 39.589 39.589 40.513 -0.924 RESID 401 (D): H 7.163 7.163 7.731 -0.568 RESID 402 (A): N 123.673 123.673 122.620 1.053 RESID 402 (A): HA 3.680 3.680 3.623 0.057 RESID 402 (A): C 179.290 179.290 178.852 0.438 RESID 402 (A): CA 55.829 55.829 54.954 0.875 RESID 402 (A): CB 18.024 18.024 18.566 -0.542 RESID 402 (A): H 7.040 7.040 7.738 -0.698 RESID 403 (D): N 115.375 115.375 119.142 -3.767 RESID 403 (D): HA 4.264 4.264 4.378 -0.114 RESID 403 (D): C 179.556 179.556 178.366 1.190 RESID 403 (D): CA 57.170 57.170 57.397 -0.227 RESID 403 (D): CB 40.371 40.371 41.013 -0.642 RESID 403 (D): H 8.143 8.143 8.008 0.135 RESID 404 (F): N 120.618 120.618 119.686 0.932 RESID 404 (F): HA 4.352 4.352 4.149 0.203 RESID 404 (F): C 176.521 176.521 177.591 -1.070 RESID 404 (F): CA 60.078 60.078 61.652 -1.574 RESID 404 (F): CB 38.732 38.732 38.949 -0.217 RESID 404 (F): H 7.969 7.969 7.900 0.069 RESID 405 (C): N 120.485 120.485 117.942 2.543 RESID 405 (C): HA 3.716 3.716 3.949 -0.233 RESID 405 (C): C 176.162 176.162 176.850 -0.688 RESID 405 (C): CA 63.307 63.307 63.961 -0.653 RESID 405 (C): CB 26.159 26.159 26.116 0.044 RESID 405 (C): H 8.469 8.469 7.866 0.603 RESID 406 (I): N 116.809 116.809 117.964 -1.155 RESID 406 (I): HA 3.320 3.320 3.797 -0.477 RESID 406 (I): C 178.177 178.177 177.517 0.660 RESID 406 (I): CA 65.410 65.410 64.073 1.337 RESID 406 (I): CB 38.091 38.091 37.158 0.933 RESID 406 (I): H 7.326 7.326 7.396 -0.070 RESID 407 (Q): N 116.691 116.691 118.001 -1.310 RESID 407 (Q): HA 3.932 3.932 4.094 -0.162 RESID 407 (Q): C 178.126 178.126 177.351 0.775 RESID 407 (Q): CA 58.698 58.698 57.894 0.805 RESID 407 (Q): CB 28.988 28.988 28.339 0.649 RESID 407 (Q): H 7.372 7.372 7.806 -0.434 RESID 408 (K): N 116.463 116.463 117.948 -1.485 RESID 408 (K): HA 4.103 4.103 4.210 -0.107 RESID 408 (K): C 178.435 178.435 178.743 -0.308 RESID 408 (K): CA 57.639 57.639 58.316 -0.677 RESID 408 (K): CB 33.506 33.506 33.443 0.063 RESID 408 (K): H 8.554 8.554 7.822 0.732 RESID 409 (L): N 114.998 114.998 118.321 -3.323 RESID 409 (L): HA 4.525 4.525 4.293 0.232 RESID 409 (L): C 177.486 177.486 177.435 0.051 RESID 409 (L): CA 54.712 54.712 55.320 -0.608 RESID 409 (L): CB 43.404 43.404 40.937 2.467 RESID 409 (L): H 8.490 8.490 8.408 0.082 RESID 410 (N): N 118.029 118.029 117.704 0.325 RESID 410 (N): HA 4.506 4.506 4.468 0.038 RESID 410 (N): C 177.314 177.314 174.822 2.492 RESID 410 (N): CA 56.026 56.026 55.401 0.625 RESID 410 (N): CB 38.405 38.405 38.558 -0.153 RESID 410 (N): H 7.682 7.682 8.576 -0.894 RESID 411 (N): N 122.018 122.018 113.544 8.474 RESID 411 (N): HA 4.445 4.445 4.769 -0.324 RESID 411 (N): C 175.464 175.464 174.475 0.989 RESID 411 (N): CA 55.517 55.517 52.223 3.294 RESID 411 (N): CB 37.801 37.801 39.213 -1.412 RESID 411 (N): H 9.100 9.100 7.638 1.462 RESID 412 (Y): N 122.658 122.658 123.748 -1.090 RESID 412 (Y): HA 4.299 4.299 4.373 -0.074 RESID 412 (Y): C 174.194 174.194 174.834 -0.640 RESID 412 (Y): CA 58.425 58.425 59.042 -0.617 RESID 412 (Y): CB 40.700 40.700 38.981 1.719 RESID 412 (Y): H 8.023 8.023 8.200 -0.177 RESID 413 (N): N 125.649 125.649 125.747 -0.098 RESID 413 (N): HA 4.768 4.768 4.828 -0.060 RESID 413 (N): C 172.571 172.571 173.585 -1.014 RESID 413 (N): CB 38.305 38.305 39.008 -0.703 RESID 413 (N): H 7.752 7.752 8.150 -0.398 RESID 414 (Y): N 129.272 129.272 125.908 3.364 RESID 414 (Y): HA 4.748 4.748 4.550 0.198 RESID 414 (Y): C 175.108 175.108 174.756 0.352 RESID 414 (Y): CB 40.837 40.837 41.063 -0.226 RESID 414 (Y): H 8.886 8.886 8.434 0.452 RESID 415 (G): N 115.011 115.011 115.198 -0.187 RESID 415 (G): C 175.043 175.043 175.277 -0.234 RESID 415 (G): CA 46.805 46.805 45.127 1.678 RESID 415 (G): H 8.537 8.537 8.439 0.098 RESID 416 (G): N 104.798 104.798 107.290 -2.492 RESID 416 (G): C 174.338 174.338 174.525 -0.187 RESID 416 (G): CA 45.058 45.058 44.607 0.451 RESID 416 (G): H 7.790 7.790 8.187 -0.397 RESID 417 (C): N 120.490 120.490 118.685 1.805 RESID 417 (C): HA 4.484 4.484 4.860 -0.376 RESID 417 (C): C 173.147 173.147 174.305 -1.158 RESID 417 (C): CA 58.131 58.131 57.636 0.494 RESID 417 (C): CB 30.636 30.636 30.675 -0.039 RESID 417 (C): H 7.554 7.554 7.860 -0.306 RESID 418 (S): N 117.407 117.407 115.334 2.073 RESID 418 (S): HA 4.653 4.653 5.167 -0.514 RESID 418 (S): C 175.139 175.139 173.955 1.184 RESID 418 (S): CA 57.067 57.067 56.933 0.134 RESID 418 (S): CB 62.571 62.571 64.242 -1.671 RESID 418 (S): H 8.395 8.395 8.330 0.065 RESID 419 (L): N 129.091 129.091 126.819 2.272 RESID 419 (L): HA 4.341 4.341 4.630 -0.289 RESID 419 (L): C 177.225 177.225 176.529 0.696 RESID 419 (L): CA 56.258 56.258 54.304 1.954 RESID 419 (L): CB 42.033 42.033 43.115 -1.082 RESID 419 (L): H 9.033 9.033 8.543 0.490 RESID 420 (Q): N 120.940 120.940 121.181 -0.241 RESID 420 (Q): HA 5.014 5.014 4.497 0.517 RESID 420 (Q): C 175.116 175.116 174.655 0.461 RESID 420 (Q): CA 54.237 54.237 55.380 -1.143 RESID 420 (Q): CB 29.100 29.100 30.576 -1.476 RESID 420 (Q): H 8.241 8.241 8.629 -0.388 RESID 421 (I): N 126.540 126.540 123.104 3.436 RESID 421 (I): HA 5.344 5.344 5.322 0.022 RESID 421 (I): C 173.854 173.854 175.249 -1.395 RESID 421 (I): CA 59.574 59.574 59.758 -0.184 RESID 421 (I): CB 40.541 40.541 40.729 -0.188 RESID 421 (I): H 8.741 8.741 8.499 0.242 RESID 422 (S): N 119.871 119.871 120.604 -0.733 RESID 422 (S): HA 4.529 4.529 4.798 -0.269 RESID 422 (S): C 173.629 173.629 172.621 1.008 RESID 422 (S): CA 56.844 56.844 56.996 -0.152 RESID 422 (S): CB 66.225 66.225 65.603 0.622 RESID 422 (S): H 9.059 9.059 9.137 -0.078 RESID 423 (Y): N 118.624 118.624 122.237 -3.613 RESID 423 (Y): HA 4.907 4.907 4.672 0.235 RESID 423 (Y): C 176.598 176.598 176.484 0.114 RESID 423 (Y): CA 59.203 59.203 59.401 -0.198 RESID 423 (Y): CB 38.303 38.303 38.967 -0.664 RESID 423 (Y): H 8.199 8.199 8.826 -0.627 RESID 424 (A): N 124.195 124.195 130.642 -6.447 RESID 424 (A): HA 4.544 4.544 4.768 -0.224 RESID 424 (A): C 177.120 177.120 177.360 -0.240 RESID 424 (A): CA 51.836 51.836 52.030 -0.194 RESID 424 (A): CB 20.106 20.106 19.112 0.994 RESID 424 (A): H 9.262 9.262 8.563 0.699 RESID 425 (R): N 122.152 122.152 126.265 -4.113 RESID 425 (R): HA 4.502 4.502 4.140 0.362 RESID 425 (R): C 174.676 174.676 176.172 -1.496 RESID 425 (R): CA 54.885 54.885 58.495 -3.611 RESID 425 (R): CB 32.669 32.669 30.796 1.873 RESID 425 (R): H 9.267 9.267 8.596 0.671 RESID 426 (R): N 126.084 126.084 119.431 6.653 RESID 426 (R): HA 4.658 4.658 4.470 0.188 RESID 426 (R): C 174.748 174.748 174.674 0.074 RESID 426 (R): CA 55.370 55.370 54.442 0.928 RESID 426 (R): CB 31.433 31.433 29.040 2.393 RESID 426 (R): H 8.598 8.598 8.063 0.535 N HA C CA CB H RESID 329 (H): ----- 0.004 -1.368 1.292 0.639 ----- RESID 330 (I): 8.836 -0.365 0.691 1.109 1.033 -0.099 RESID 331 (D): 1.752 -0.284 -0.621 1.450 -2.232 0.336 RESID 332 (E): -1.570 0.073 -0.073 -0.769 1.102 -0.434 RESID 333 (T): -2.422 -0.033 0.540 -1.020 0.540 0.433 RESID 334 (A): 2.248 -0.206 2.300 1.079 0.440 0.155 RESID 335 (A): 1.223 -0.324 -0.389 0.752 -0.779 0.507 RESID 336 (K): -4.031 0.078 -0.432 -0.028 -0.042 0.446 RESID 337 (F): 1.499 -0.016 -0.399 0.379 1.254 -0.521 RESID 338 (T): -6.258 -0.327 0.320 -0.239 0.413 -0.225 RESID 339 (E): 2.820 -0.067 0.543 1.241 -0.410 -0.309 RESID 340 (G): 0.534 ----- -0.975 0.735 ----- 0.166 RESID 341 (V): -3.628 0.381 -0.158 0.116 -0.776 0.011 RESID 342 (N): 5.467 0.036 ----- ----- 2.088 0.727 RESID 343 (P): ----- 0.064 0.190 -0.903 -0.161 ----- RESID 344 (G): -3.663 ----- 1.899 2.484 ----- 0.058 RESID 345 (G): 0.184 ----- 0.409 0.369 ----- 0.885 RESID 346 (D): -2.806 -0.083 -0.549 -0.437 -0.455 0.069 RESID 347 (R): 1.433 -1.955 0.951 1.099 2.760 0.022 RESID 348 (N): 8.418 -0.019 -5.638 1.195 -0.793 0.241 RESID 349 (C): -2.631 -0.577 -0.848 5.186 0.123 -0.197 RESID 350 (F): -2.471 -0.267 -0.778 0.389 -1.336 0.321 RESID 351 (I): 1.186 0.174 -0.900 -1.663 1.214 0.340 RESID 352 (Y): -1.113 -0.262 -0.734 ----- 0.340 0.148 RESID 353 (C): 1.263 0.009 -0.528 -0.481 -0.596 0.211 RESID 354 (S): 0.056 0.357 -0.280 0.642 1.955 0.394 RESID 355 (N): -4.453 0.008 0.730 -0.439 0.514 -0.024 RESID 356 (L): -4.537 -0.212 ----- 0.159 -0.674 0.971 RESID 357 (P): ----- 0.241 ----- 0.390 -1.137 ----- RESID 358 (F): ----- 0.023 ----- 0.882 -0.718 0.937 RESID 359 (S): -2.579 -0.225 -0.405 0.103 -0.081 -0.089 RESID 360 (T): 1.705 -0.389 -0.876 1.287 -0.447 0.097 RESID 361 (A): 5.142 0.175 0.747 ----- 0.285 1.400 RESID 362 (R): 2.664 -0.373 0.529 2.243 -0.593 0.243 RESID 363 (S): -3.154 -0.173 1.920 1.455 -0.839 0.274 RESID 364 (D): -1.008 -0.071 1.099 0.675 -0.036 -0.503 RESID 365 (L): -2.926 0.052 0.846 -0.451 -0.505 0.440 RESID 366 (F): 3.421 -0.435 1.798 2.054 0.209 -1.180 RESID 367 (D): -0.206 -0.056 -1.287 -0.443 -0.760 -0.142 RESID 368 (L): 3.666 -0.309 -2.115 0.323 1.050 0.216 RESID 369 (F): -5.538 -0.354 0.551 -0.575 -1.444 0.111 RESID 370 (G): 4.394 ----- ----- 0.208 ----- -0.722 RESID 371 (P): ----- -0.328 0.331 1.485 0.283 ----- RESID 372 (I): -3.522 -0.451 -1.672 -0.578 -0.972 -1.143 RESID 373 (G): -1.391 ----- -1.345 -0.046 ----- -0.170 RESID 374 (K): -5.089 -0.292 1.145 2.293 0.145 -0.411 RESID 375 (I): -0.051 0.682 -0.507 -1.173 3.328 0.130 RESID 376 (N): -2.726 0.118 0.265 -1.119 0.099 0.135 RESID 377 (N): -0.643 -0.274 -0.405 -0.099 3.208 -0.308 RESID 378 (A): 2.204 0.150 -0.702 0.713 -0.434 0.374 RESID 379 (E): -4.231 -0.075 0.834 -1.119 0.507 -0.513 RESID 380 (L): -0.428 -0.094 0.614 0.373 -1.848 0.670 RESID 381 (K): 1.260 0.208 ----- -0.737 1.151 0.284 RESID 382 (P): ----- 0.492 -0.191 -0.563 0.359 ----- RESID 383 (Q): -2.447 0.186 ----- -0.703 0.176 0.502 RESID 384 (E): -4.147 -0.003 ----- 0.285 0.670 -0.187 RESID 385 (N): 0.071 -0.163 1.009 0.238 -1.057 0.817 RESID 386 (G): -0.380 ----- 0.235 0.537 ----- 0.332 RESID 387 (Q): -0.441 0.183 ----- 0.087 -1.183 -0.002 RESID 388 (P): ----- 0.154 -0.230 0.260 -0.025 ----- RESID 389 (T): -6.394 -0.090 1.545 0.269 1.779 -0.301 RESID 390 (G): 3.604 ----- -1.377 1.430 ----- 0.330 RESID 391 (V): -0.893 0.337 0.631 -0.919 -1.323 0.439 RESID 392 (A): -1.686 -0.141 -0.812 0.191 3.097 0.223 RESID 393 (V): -1.788 -0.222 -0.710 -0.441 -0.955 -0.679 RESID 394 (V): 2.637 -0.563 -1.565 0.327 -1.130 -0.366 RESID 395 (E): 5.004 -0.795 1.239 -0.767 -1.734 0.002 RESID 396 (Y): 3.335 -0.288 -0.015 2.143 -2.942 -0.181 RESID 397 (E): -1.908 -0.024 -0.701 -0.157 -0.123 -0.807 RESID 398 (N): -0.835 0.105 0.225 -0.327 -0.345 1.510 RESID 399 (L): 4.199 -0.214 -1.092 0.287 0.578 -0.344 RESID 400 (V): -5.000 0.161 0.448 -1.239 0.216 0.025 RESID 401 (D): 0.729 0.134 -0.885 -0.374 -0.924 -0.568 RESID 402 (A): 1.053 0.057 0.438 0.875 -0.542 -0.698 RESID 403 (D): -3.767 -0.114 1.190 -0.227 -0.642 0.135 RESID 404 (F): 0.932 0.203 -1.070 -1.574 -0.217 0.069 RESID 405 (C): 2.543 -0.233 -0.688 -0.653 0.044 0.603 RESID 406 (I): -1.155 -0.477 0.660 1.337 0.933 -0.070 RESID 407 (Q): -1.310 -0.162 0.775 0.805 0.649 -0.434 RESID 408 (K): -1.485 -0.107 -0.308 -0.677 0.063 0.732 RESID 409 (L): -3.323 0.232 0.051 -0.608 2.467 0.082 RESID 410 (N): 0.325 0.038 2.492 0.625 -0.153 -0.894 RESID 411 (N): 8.474 -0.324 0.989 3.294 -1.412 1.462 RESID 412 (Y): -1.090 -0.074 -0.640 -0.617 1.719 -0.177 RESID 413 (N): -0.098 -0.060 -1.014 ----- -0.703 -0.398 RESID 414 (Y): 3.364 0.198 0.352 ----- -0.226 0.452 RESID 415 (G): -0.187 ----- -0.234 1.678 ----- 0.098 RESID 416 (G): -2.492 ----- -0.187 0.451 ----- -0.397 RESID 417 (C): 1.805 -0.376 -1.158 0.494 -0.039 -0.306 RESID 418 (S): 2.073 -0.514 1.184 0.134 -1.671 0.065 RESID 419 (L): 2.272 -0.289 0.696 1.954 -1.082 0.490 RESID 420 (Q): -0.241 0.517 0.461 -1.143 -1.476 -0.388 RESID 421 (I): 3.436 0.022 -1.395 -0.184 -0.188 0.242 RESID 422 (S): -0.733 -0.269 1.008 -0.152 0.622 -0.078 RESID 423 (Y): -3.613 0.235 0.114 -0.198 -0.664 -0.627 RESID 424 (A): -6.447 -0.224 -0.240 -0.194 0.994 0.699 RESID 425 (R): -4.113 0.362 -1.496 -3.611 1.873 0.671 RESID 426 (R): 6.653 0.188 0.074 0.928 2.393 0.535 DATA CS_STAT_INFO N RMS: 3.336 ppm Count: 91 Average Difference: 0.167 +/- 3.350 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 108 Average Difference: 0.041 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.118 ppm Count: 89 Average Difference: 0.055 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 94 Average Difference: -0.266 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 90 Average Difference: -0.058 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 92 Average Difference: -0.080 +/- 0.518 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.329 0.200 RESID 328 (S): CA 58.118 58.118 57.957 0.161 RESID 328 (S): CB 64.117 64.117 62.914 1.203 RESID 329 (H): HA 4.654 4.654 4.644 0.010 RESID 329 (H): C 173.744 173.744 174.563 -0.819 RESID 329 (H): CA 56.885 56.885 56.044 0.841 RESID 329 (H): CB 30.774 30.774 30.568 0.206 RESID 330 (I): N 122.460 122.460 120.355 2.105 RESID 330 (I): HA 4.082 4.082 4.069 0.013 RESID 330 (I): C 175.646 175.646 174.545 1.101 RESID 330 (I): CA 61.398 61.398 61.533 -0.135 RESID 330 (I): CB 38.970 38.970 38.923 0.047 RESID 330 (I): H 8.061 8.061 8.452 -0.391 RESID 331 (D): N 124.249 124.249 121.823 2.426 RESID 331 (D): HA 4.660 4.660 4.794 -0.134 RESID 331 (D): C 176.442 176.442 177.352 -0.910 RESID 331 (D): CA 54.302 54.302 55.718 -1.416 RESID 331 (D): CB 41.269 41.269 42.567 -1.298 RESID 331 (D): H 8.410 8.410 8.857 -0.447 RESID 332 (E): N 123.804 123.804 121.433 2.371 RESID 332 (E): HA 4.228 4.228 4.126 0.102 RESID 332 (E): C 177.825 177.825 178.581 -0.756 RESID 332 (E): CA 58.320 58.320 59.047 -0.727 RESID 332 (E): CB 30.092 30.092 29.000 1.092 RESID 332 (E): H 8.545 8.545 8.128 0.417 RESID 333 (T): N 116.117 116.117 115.449 0.668 RESID 333 (T): HA 4.011 4.011 4.167 -0.156 RESID 333 (T): C 176.332 176.332 175.546 0.786 RESID 333 (T): CA 65.479 65.479 64.493 0.986 RESID 333 (T): CB 68.808 68.808 68.599 0.209 RESID 333 (T): H 8.226 8.226 8.171 0.055 RESID 334 (A): N 125.189 125.189 122.341 2.848 RESID 334 (A): HA 3.999 3.999 4.084 -0.085 RESID 334 (A): C 180.271 180.271 178.607 1.664 RESID 334 (A): CA 55.469 55.469 54.608 0.861 RESID 334 (A): CB 18.601 18.601 18.277 0.324 RESID 334 (A): H 8.273 8.273 7.728 0.545 RESID 335 (A): N 121.487 121.487 120.983 0.504 RESID 335 (A): HA 3.902 3.902 4.192 -0.290 RESID 335 (A): C 179.157 179.157 179.285 -0.128 RESID 335 (A): CA 55.039 55.039 54.658 0.381 RESID 335 (A): CB 18.180 18.180 18.684 -0.504 RESID 335 (A): H 8.369 8.369 7.828 0.541 RESID 336 (K): N 116.913 116.913 119.769 -2.856 RESID 336 (K): HA 4.131 4.131 4.082 0.050 RESID 336 (K): C 178.777 178.777 178.458 0.319 RESID 336 (K): CA 58.398 58.398 58.338 0.060 RESID 336 (K): CB 32.169 32.169 32.053 0.116 RESID 336 (K): H 8.035 8.035 7.678 0.357 RESID 337 (F): N 118.691 118.691 115.799 2.892 RESID 337 (F): HA 4.337 4.337 4.354 -0.017 RESID 337 (F): C 175.524 175.524 175.886 -0.362 RESID 337 (F): CA 60.902 60.902 60.145 0.757 RESID 337 (F): CB 40.583 40.583 39.434 1.149 RESID 337 (F): H 8.163 8.163 8.427 -0.264 RESID 338 (T): N 100.949 100.949 107.909 -6.960 RESID 338 (T): HA 4.053 4.053 4.380 -0.327 RESID 338 (T): C 174.723 174.723 174.680 0.043 RESID 338 (T): CA 61.710 61.710 62.340 -0.630 RESID 338 (T): CB 70.426 70.426 70.710 -0.284 RESID 338 (T): H 7.441 7.441 7.715 -0.274 RESID 339 (E): N 125.851 125.851 123.399 2.452 RESID 339 (E): HA 4.125 4.125 4.175 -0.050 RESID 339 (E): C 177.485 177.485 177.250 0.235 RESID 339 (E): CA 58.023 58.023 57.256 0.767 RESID 339 (E): CB 29.486 29.486 29.891 -0.405 RESID 339 (E): H 7.454 7.454 8.107 -0.653 RESID 340 (G): N 114.957 114.957 113.856 1.101 RESID 340 (G): C 173.236 173.236 174.339 -1.103 RESID 340 (G): CA 46.021 46.021 45.077 0.944 RESID 340 (G): H 9.007 9.007 8.724 0.283 RESID 341 (V): N 117.477 117.477 121.506 -4.029 RESID 341 (V): HA 4.436 4.436 4.038 0.398 RESID 341 (V): C 174.547 174.547 174.674 -0.127 RESID 341 (V): CA 62.563 62.563 62.437 0.126 RESID 341 (V): CB 31.667 31.667 32.449 -0.782 RESID 341 (V): H 7.237 7.237 7.265 -0.028 RESID 342 (N): N 127.142 127.142 120.721 6.421 RESID 342 (N): HA 4.854 4.854 4.850 0.004 RESID 342 (N): CB 42.265 42.265 40.220 2.045 RESID 342 (N): H 8.774 8.774 8.013 0.761 RESID 343 (P): HA 3.986 3.986 3.842 0.144 RESID 343 (P): C 177.433 177.433 177.646 -0.213 RESID 343 (P): CA 61.945 61.945 62.997 -1.052 RESID 343 (P): CB 31.810 31.810 31.658 0.152 RESID 344 (G): N 104.635 104.635 106.774 -2.139 RESID 344 (G): C 176.810 176.810 174.841 1.969 RESID 344 (G): CA 47.617 47.617 44.751 2.866 RESID 344 (G): H 8.084 8.084 8.228 -0.144 RESID 345 (G): N 108.317 108.317 108.269 0.048 RESID 345 (G): C 173.452 173.452 173.847 -0.395 RESID 345 (G): CA 44.413 44.413 44.311 0.102 RESID 345 (G): H 8.933 8.933 8.042 0.891 RESID 346 (D): N 118.647 118.647 121.246 -2.599 RESID 346 (D): HA 4.635 4.635 4.658 -0.023 RESID 346 (D): C 174.546 174.546 175.085 -0.539 RESID 346 (D): CA 53.301 53.301 53.349 -0.048 RESID 346 (D): CB 42.015 42.015 40.876 1.139 RESID 346 (D): H 8.233 8.233 8.181 0.052 RESID 347 (R): N 120.155 120.155 119.594 0.561 RESID 347 (R): HA 1.291 1.291 2.828 -1.537 RESID 347 (R): C 175.352 175.352 173.986 1.366 RESID 347 (R): CA 57.308 57.308 56.247 1.061 RESID 347 (R): CB 30.369 30.369 28.263 2.106 RESID 347 (R): H 7.957 7.957 8.101 -0.144 RESID 348 (N): N 122.972 122.972 115.263 7.709 RESID 348 (N): HA 4.597 4.597 4.668 -0.071 RESID 348 (N): C 170.699 170.699 175.671 -4.972 RESID 348 (N): CA 53.554 53.554 52.503 1.051 RESID 348 (N): CB 38.940 38.940 39.565 -0.625 RESID 348 (N): H 7.257 7.257 7.316 -0.059 RESID 349 (C): N 113.504 113.504 115.519 -2.015 RESID 349 (C): HA 4.193 4.193 4.831 -0.638 RESID 349 (C): C 173.282 173.282 174.382 -1.100 RESID 349 (C): CA 63.320 63.320 57.938 5.382 RESID 349 (C): CB 28.119 28.119 28.399 -0.281 RESID 349 (C): H 8.547 8.547 8.669 -0.122 RESID 350 (F): N 117.559 117.559 120.476 -2.917 RESID 350 (F): HA 5.248 5.248 5.491 -0.243 RESID 350 (F): C 174.684 174.684 175.469 -0.785 RESID 350 (F): CA 57.124 57.124 56.800 0.324 RESID 350 (F): CB 40.153 40.153 41.171 -1.018 RESID 350 (F): H 8.412 8.412 8.174 0.238 RESID 351 (I): N 121.862 121.862 122.051 -0.189 RESID 351 (I): HA 4.877 4.877 4.755 0.122 RESID 351 (I): C 173.775 173.775 174.960 -1.185 RESID 351 (I): CA 56.862 56.862 58.395 -1.533 RESID 351 (I): CB 40.043 40.043 38.137 1.906 RESID 351 (I): H 9.703 9.703 9.379 0.324 RESID 352 (Y): N 127.422 127.422 129.036 -1.614 RESID 352 (Y): HA 4.729 4.729 4.945 -0.216 RESID 352 (Y): C 173.208 173.208 174.073 -0.865 RESID 352 (Y): CB 41.940 41.940 41.334 0.606 RESID 352 (Y): H 9.395 9.395 9.247 0.148 RESID 353 (C): N 128.796 128.796 127.948 0.848 RESID 353 (C): HA 5.634 5.634 5.555 0.079 RESID 353 (C): C 172.038 172.038 172.667 -0.629 RESID 353 (C): CA 55.862 55.862 55.878 -0.016 RESID 353 (C): CB 29.687 29.687 29.838 -0.151 RESID 353 (C): H 8.709 8.709 8.391 0.318 RESID 354 (S): N 122.219 122.219 122.934 -0.715 RESID 354 (S): HA 5.574 5.574 5.320 0.254 RESID 354 (S): C 173.380 173.380 174.038 -0.658 RESID 354 (S): CA 56.788 56.788 56.787 0.001 RESID 354 (S): CB 67.119 67.119 66.364 0.755 RESID 354 (S): H 9.462 9.462 9.219 0.243 RESID 355 (N): N 114.875 114.875 117.434 -2.559 RESID 355 (N): HA 4.376 4.376 4.353 0.023 RESID 355 (N): C 174.593 174.593 174.114 0.479 RESID 355 (N): CA 53.733 53.733 54.054 -0.321 RESID 355 (N): CB 38.325 38.325 37.760 0.565 RESID 355 (N): H 8.566 8.566 8.602 -0.036 RESID 356 (L): N 115.330 115.330 119.514 -4.184 RESID 356 (L): HA 4.252 4.252 4.475 -0.223 RESID 356 (L): CA 54.227 54.227 53.932 0.295 RESID 356 (L): CB 40.986 40.986 41.672 -0.686 RESID 356 (L): H 8.783 8.783 7.777 1.006 RESID 357 (P): HA 4.462 4.462 4.119 0.343 RESID 357 (P): CA 62.861 62.861 62.245 0.616 RESID 357 (P): CB 31.705 31.705 32.578 -0.873 RESID 358 (F): HA 4.477 4.477 4.544 -0.067 RESID 358 (F): CA 58.773 58.773 58.436 0.337 RESID 358 (F): CB 37.249 37.249 38.402 -1.153 RESID 358 (F): H 9.179 9.179 8.159 1.020 RESID 359 (S): N 112.113 112.113 113.909 -1.796 RESID 359 (S): HA 4.322 4.322 4.536 -0.214 RESID 359 (S): C 174.469 174.469 174.699 -0.230 RESID 359 (S): CA 58.445 58.445 58.448 -0.003 RESID 359 (S): CB 63.157 63.157 63.030 0.127 RESID 359 (S): H 7.886 7.886 8.079 -0.193 RESID 360 (T): N 120.161 120.161 118.482 1.679 RESID 360 (T): HA 3.985 3.985 4.345 -0.360 RESID 360 (T): C 172.629 172.629 173.574 -0.945 RESID 360 (T): CA 65.828 65.828 64.548 1.280 RESID 360 (T): CB 69.263 69.263 69.684 -0.421 RESID 360 (T): H 7.578 7.578 7.389 0.189 RESID 361 (A): N 131.908 131.908 128.624 3.284 RESID 361 (A): HA 4.858 4.858 4.793 0.065 RESID 361 (A): C 178.432 178.432 178.209 0.223 RESID 361 (A): CB 21.595 21.595 21.218 0.377 RESID 361 (A): H 9.728 9.728 8.241 1.487 RESID 362 (R): N 123.089 123.089 120.418 2.671 RESID 362 (R): HA 3.742 3.742 4.034 -0.292 RESID 362 (R): C 178.911 178.911 178.281 0.630 RESID 362 (R): CA 61.052 61.052 59.068 1.984 RESID 362 (R): CB 29.222 29.222 29.916 -0.694 RESID 362 (R): H 9.146 9.146 8.879 0.267 RESID 363 (S): N 110.693 110.693 114.116 -3.423 RESID 363 (S): HA 4.245 4.245 4.407 -0.162 RESID 363 (S): C 177.428 177.428 175.745 1.683 RESID 363 (S): CA 61.746 61.746 60.463 1.283 RESID 363 (S): CB 61.841 61.841 62.553 -0.713 RESID 363 (S): H 8.542 8.542 8.372 0.170 RESID 364 (D): N 120.802 120.802 121.568 -0.766 RESID 364 (D): HA 4.506 4.506 4.443 0.063 RESID 364 (D): C 178.851 178.851 177.363 1.488 RESID 364 (D): CA 57.314 57.314 56.788 0.526 RESID 364 (D): CB 41.201 41.201 40.822 0.379 RESID 364 (D): H 7.324 7.324 8.219 -0.895 RESID 365 (L): N 116.278 116.278 119.753 -3.475 RESID 365 (L): HA 3.986 3.986 3.876 0.110 RESID 365 (L): C 179.427 179.427 178.535 0.892 RESID 365 (L): CA 57.272 57.272 57.413 -0.141 RESID 365 (L): CB 41.145 41.145 41.465 -0.320 RESID 365 (L): H 7.860 7.860 7.220 0.640 RESID 366 (F): N 117.171 117.171 114.513 2.658 RESID 366 (F): HA 3.865 3.865 4.211 -0.346 RESID 366 (F): C 178.806 178.806 177.384 1.422 RESID 366 (F): CA 62.476 62.476 60.913 1.563 RESID 366 (F): CB 38.288 38.288 37.793 0.495 RESID 366 (F): H 7.327 7.327 8.474 -1.147 RESID 367 (D): N 120.564 120.564 119.175 1.389 RESID 367 (D): HA 4.480 4.480 4.549 -0.069 RESID 367 (D): C 176.534 176.534 177.463 -0.929 RESID 367 (D): CA 57.056 57.056 57.238 -0.182 RESID 367 (D): CB 40.638 40.638 41.398 -0.760 RESID 367 (D): H 7.445 7.445 7.719 -0.274 RESID 368 (L): N 119.432 119.432 113.954 5.478 RESID 368 (L): HA 4.025 4.025 4.446 -0.421 RESID 368 (L): C 176.145 176.145 177.577 -1.432 RESID 368 (L): CA 56.873 56.873 55.319 1.554 RESID 368 (L): CB 43.319 43.319 42.481 0.838 RESID 368 (L): H 7.606 7.606 7.483 0.123 RESID 369 (F): N 112.071 112.071 118.852 -6.781 RESID 369 (F): HA 4.232 4.232 4.612 -0.380 RESID 369 (F): C 178.931 178.931 178.459 0.472 RESID 369 (F): CA 59.997 59.997 60.017 -0.020 RESID 369 (F): CB 38.252 38.252 39.237 -0.985 RESID 369 (F): H 8.345 8.345 8.669 -0.324 RESID 370 (G): N 112.888 112.888 108.241 4.647 RESID 370 (G): CA 47.798 47.798 47.591 0.207 RESID 370 (G): H 7.930 7.930 8.302 -0.372 RESID 371 (P): HA 4.303 4.303 4.590 -0.287 RESID 371 (P): C 177.165 177.165 177.147 0.018 RESID 371 (P): CA 64.983 64.983 63.410 1.573 RESID 371 (P): CB 31.938 31.938 31.537 0.401 RESID 372 (I): N 114.504 114.504 118.487 -3.983 RESID 372 (I): HA 3.768 3.768 4.200 -0.432 RESID 372 (I): C 175.350 175.350 176.698 -1.348 RESID 372 (I): CA 61.367 61.367 62.055 -0.688 RESID 372 (I): CB 37.369 37.369 38.641 -1.272 RESID 372 (I): H 6.958 6.958 7.882 -0.924 RESID 373 (G): N 104.318 104.318 106.222 -1.904 RESID 373 (G): C 170.883 170.883 172.380 -1.497 RESID 373 (G): CA 44.944 44.944 45.196 -0.252 RESID 373 (G): H 7.378 7.378 7.497 -0.119 RESID 374 (K): N 117.509 117.509 123.100 -5.591 RESID 374 (K): HA 4.189 4.189 4.568 -0.379 RESID 374 (K): C 176.856 176.856 175.883 0.973 RESID 374 (K): CA 58.072 58.072 55.077 2.995 RESID 374 (K): CB 32.810 32.810 32.120 0.690 RESID 374 (K): H 8.142 8.142 8.526 -0.384 RESID 375 (I): N 128.142 128.142 127.243 0.899 RESID 375 (I): HA 4.034 4.034 3.566 0.468 RESID 375 (I): C 176.114 176.114 176.542 -0.428 RESID 375 (I): CA 60.410 60.410 62.277 -1.867 RESID 375 (I): CB 40.568 40.568 37.471 3.097 RESID 375 (I): H 8.618 8.618 8.160 0.458 RESID 376 (N): N 125.368 125.368 127.608 -2.240 RESID 376 (N): HA 4.741 4.741 4.644 0.098 RESID 376 (N): C 175.240 175.240 174.755 0.485 RESID 376 (N): CA 53.588 53.588 54.087 -0.498 RESID 376 (N): CB 39.260 39.260 39.938 -0.678 RESID 376 (N): H 8.887 8.887 8.904 -0.017 RESID 377 (N): N 115.475 115.475 115.922 -0.447 RESID 377 (N): HA 4.583 4.583 4.798 -0.215 RESID 377 (N): C 171.812 171.812 172.355 -0.543 RESID 377 (N): CA 52.860 52.860 53.038 -0.179 RESID 377 (N): CB 45.153 45.153 42.047 3.106 RESID 377 (N): H 7.318 7.318 7.802 -0.484 RESID 378 (A): N 123.304 123.304 121.063 2.241 RESID 378 (A): HA 4.936 4.936 4.657 0.279 RESID 378 (A): C 174.171 174.171 174.877 -0.706 RESID 378 (A): CA 52.279 52.279 51.745 0.534 RESID 378 (A): CB 21.364 21.364 21.270 0.094 RESID 378 (A): H 8.599 8.599 8.133 0.466 RESID 379 (E): N 115.865 115.865 119.544 -3.679 RESID 379 (E): HA 4.703 4.703 4.757 -0.054 RESID 379 (E): C 175.279 175.279 174.238 1.041 RESID 379 (E): CA 53.706 53.706 54.625 -0.919 RESID 379 (E): CB 34.662 34.662 34.178 0.484 RESID 379 (E): H 8.281 8.281 8.863 -0.582 RESID 380 (L): N 121.221 121.221 121.326 -0.105 RESID 380 (L): HA 4.740 4.740 4.631 0.109 RESID 380 (L): C 177.196 177.196 176.572 0.624 RESID 380 (L): CA 53.694 53.694 53.477 0.216 RESID 380 (L): CB 42.181 42.181 43.225 -1.044 RESID 380 (L): H 9.226 9.226 8.544 0.682 RESID 381 (K): N 125.411 125.411 124.335 1.076 RESID 381 (K): HA 4.661 4.661 4.460 0.201 RESID 381 (K): CA 53.835 53.835 54.507 -0.672 RESID 381 (K): CB 34.425 34.425 33.299 1.126 RESID 381 (K): H 8.666 8.666 8.404 0.262 RESID 382 (P): HA 4.892 4.892 4.388 0.504 RESID 382 (P): C 175.862 175.862 175.921 -0.059 RESID 382 (P): CA 62.380 62.380 62.802 -0.422 RESID 382 (P): CB 33.002 33.002 32.391 0.612 RESID 383 (Q): N 116.126 116.126 118.123 -1.997 RESID 383 (Q): HA 4.674 4.674 4.489 0.185 RESID 383 (Q): CA 55.004 55.004 55.479 -0.475 RESID 383 (Q): CB 31.028 31.028 31.177 -0.149 RESID 383 (Q): H 8.730 8.730 8.213 0.517 RESID 384 (E): N 122.808 122.808 126.312 -3.504 RESID 384 (E): HA 4.094 4.094 4.100 -0.006 RESID 384 (E): CA 59.023 59.023 58.697 0.327 RESID 384 (E): CB 30.110 30.110 29.541 0.569 RESID 384 (E): H 8.775 8.775 9.026 -0.251 RESID 385 (N): N 116.384 116.384 115.993 0.391 RESID 385 (N): HA 4.521 4.521 4.667 -0.146 RESID 385 (N): C 176.919 176.919 176.147 0.772 RESID 385 (N): CA 53.173 53.173 52.809 0.364 RESID 385 (N): CB 37.502 37.502 37.603 -0.101 RESID 385 (N): H 8.669 8.669 7.814 0.855 RESID 386 (G): N 106.569 106.569 107.399 -0.830 RESID 386 (G): C 174.412 174.412 174.501 -0.089 RESID 386 (G): CA 45.845 45.845 45.410 0.435 RESID 386 (G): H 8.202 8.202 7.965 0.237 RESID 387 (Q): N 120.270 120.270 120.347 -0.077 RESID 387 (Q): HA 4.590 4.590 4.750 -0.160 RESID 387 (Q): CA 53.497 53.497 52.505 0.993 RESID 387 (Q): CB 27.754 27.754 29.055 -1.301 RESID 387 (Q): H 7.998 7.998 8.396 -0.398 RESID 388 (P): HA 4.526 4.526 4.493 0.033 RESID 388 (P): C 176.554 176.554 177.303 -0.749 RESID 388 (P): CA 63.055 63.055 62.940 0.115 RESID 388 (P): CB 32.368 32.368 32.705 -0.337 RESID 389 (T): N 108.985 108.985 116.764 -7.779 RESID 389 (T): HA 4.292 4.292 4.369 -0.077 RESID 389 (T): C 177.599 177.599 176.133 1.466 RESID 389 (T): CA 61.723 61.723 62.117 -0.394 RESID 389 (T): CB 71.140 71.140 69.286 1.854 RESID 389 (T): H 8.449 8.449 8.752 -0.303 RESID 390 (G): N 113.310 113.310 109.417 3.893 RESID 390 (G): C 172.086 172.086 173.492 -1.406 RESID 390 (G): CA 46.834 46.834 45.299 1.535 RESID 390 (G): H 9.049 9.049 8.737 0.312 RESID 391 (V): N 119.036 119.036 120.213 -1.177 RESID 391 (V): HA 5.171 5.171 4.887 0.284 RESID 391 (V): C 174.787 174.787 174.220 0.567 RESID 391 (V): CA 60.070 60.070 60.918 -0.848 RESID 391 (V): CB 34.197 34.197 35.249 -1.052 RESID 391 (V): H 7.809 7.809 7.509 0.300 RESID 392 (A): N 126.730 126.730 128.592 -1.862 RESID 392 (A): HA 5.112 5.112 5.130 -0.018 RESID 392 (A): C 174.237 174.237 175.014 -0.777 RESID 392 (A): CA 49.720 49.720 49.544 0.176 RESID 392 (A): CB 25.613 25.613 22.321 3.292 RESID 392 (A): H 9.107 9.107 8.890 0.217 RESID 393 (V): N 117.635 117.635 119.372 -1.737 RESID 393 (V): HA 4.950 4.950 5.146 -0.196 RESID 393 (V): C 174.280 174.280 175.043 -0.763 RESID 393 (V): CA 60.457 60.457 60.928 -0.471 RESID 393 (V): CB 34.420 34.420 34.960 -0.540 RESID 393 (V): H 8.300 8.300 8.979 -0.679 RESID 394 (V): N 126.499 126.499 124.068 2.431 RESID 394 (V): HA 4.213 4.213 4.733 -0.520 RESID 394 (V): C 172.839 172.839 174.349 -1.510 RESID 394 (V): CA 60.812 60.812 60.607 0.205 RESID 394 (V): CB 34.885 34.885 36.241 -1.356 RESID 394 (V): H 8.745 8.745 9.147 -0.402 RESID 395 (E): N 127.182 127.182 122.712 4.470 RESID 395 (E): HA 4.341 4.341 5.042 -0.701 RESID 395 (E): C 175.731 175.731 174.481 1.250 RESID 395 (E): CA 53.829 53.829 54.999 -1.170 RESID 395 (E): CB 32.740 32.740 33.812 -1.071 RESID 395 (E): H 8.859 8.859 8.964 -0.105 RESID 396 (Y): N 128.326 128.326 126.371 1.955 RESID 396 (Y): HA 4.678 4.678 4.980 -0.302 RESID 396 (Y): C 175.308 175.308 175.677 -0.369 RESID 396 (Y): CA 59.814 59.814 57.788 2.026 RESID 396 (Y): CB 39.262 39.262 40.785 -1.524 RESID 396 (Y): H 8.447 8.447 9.054 -0.607 RESID 397 (E): N 120.666 120.666 122.146 -1.480 RESID 397 (E): HA 4.092 4.092 4.150 -0.058 RESID 397 (E): C 175.741 175.741 175.977 -0.236 RESID 397 (E): CA 58.906 58.906 58.661 0.245 RESID 397 (E): CB 30.293 30.293 30.853 -0.560 RESID 397 (E): H 7.903 7.903 8.785 -0.882 RESID 398 (N): N 115.019 115.019 116.389 -1.370 RESID 398 (N): HA 5.046 5.046 4.915 0.131 RESID 398 (N): C 175.515 175.515 175.204 0.311 RESID 398 (N): CA 51.740 51.740 52.222 -0.482 RESID 398 (N): CB 40.642 40.642 40.556 0.085 RESID 398 (N): H 9.397 9.397 8.153 1.244 RESID 399 (L): N 128.010 128.010 124.152 3.858 RESID 399 (L): HA 4.044 4.044 4.249 -0.205 RESID 399 (L): C 177.676 177.676 178.633 -0.957 RESID 399 (L): CA 58.347 58.347 57.975 0.372 RESID 399 (L): CB 42.456 42.456 41.912 0.544 RESID 399 (L): H 8.654 8.654 8.996 -0.342 RESID 400 (V): N 110.788 110.788 116.031 -5.243 RESID 400 (V): HA 4.054 4.054 3.829 0.225 RESID 400 (V): C 177.821 177.821 177.451 0.370 RESID 400 (V): CA 64.440 64.440 65.710 -1.270 RESID 400 (V): CB 31.257 31.257 30.908 0.349 RESID 400 (V): H 7.925 7.925 7.909 0.016 RESID 401 (D): N 122.075 122.075 120.974 1.101 RESID 401 (D): HA 4.432 4.432 4.336 0.096 RESID 401 (D): C 176.801 176.801 177.679 -0.878 RESID 401 (D): CA 56.569 56.569 56.237 0.332 RESID 401 (D): CB 39.589 39.589 40.364 -0.775 RESID 401 (D): H 7.163 7.163 7.732 -0.569 RESID 402 (A): N 123.673 123.673 122.856 0.817 RESID 402 (A): HA 3.680 3.680 3.424 0.256 RESID 402 (A): C 179.290 179.290 178.855 0.435 RESID 402 (A): CA 55.829 55.829 55.289 0.539 RESID 402 (A): CB 18.024 18.024 18.580 -0.556 RESID 402 (A): H 7.040 7.040 7.681 -0.641 RESID 403 (D): N 115.375 115.375 118.820 -3.445 RESID 403 (D): HA 4.264 4.264 4.374 -0.110 RESID 403 (D): C 179.556 179.556 178.376 1.180 RESID 403 (D): CA 57.170 57.170 57.291 -0.121 RESID 403 (D): CB 40.371 40.371 41.005 -0.635 RESID 403 (D): H 8.143 8.143 7.921 0.222 RESID 404 (F): N 120.618 120.618 119.529 1.089 RESID 404 (F): HA 4.352 4.352 4.101 0.251 RESID 404 (F): C 176.521 176.521 177.469 -0.948 RESID 404 (F): CA 60.078 60.078 61.757 -1.679 RESID 404 (F): CB 38.732 38.732 39.044 -0.312 RESID 404 (F): H 7.969 7.969 7.924 0.045 RESID 405 (C): N 120.485 120.485 118.450 2.035 RESID 405 (C): HA 3.716 3.716 3.885 -0.169 RESID 405 (C): C 176.162 176.162 176.191 -0.029 RESID 405 (C): CA 63.307 63.307 63.292 0.015 RESID 405 (C): CB 26.159 26.159 26.780 -0.621 RESID 405 (C): H 8.469 8.469 7.716 0.753 RESID 406 (I): N 116.809 116.809 118.932 -2.123 RESID 406 (I): HA 3.320 3.320 3.677 -0.357 RESID 406 (I): C 178.177 178.177 177.797 0.380 RESID 406 (I): CA 65.410 65.410 64.563 0.847 RESID 406 (I): CB 38.091 38.091 37.309 0.781 RESID 406 (I): H 7.326 7.326 7.381 -0.055 RESID 407 (Q): N 116.691 116.691 118.333 -1.642 RESID 407 (Q): HA 3.932 3.932 4.069 -0.137 RESID 407 (Q): C 178.126 178.126 177.586 0.540 RESID 407 (Q): CA 58.698 58.698 57.912 0.786 RESID 407 (Q): CB 28.988 28.988 28.166 0.822 RESID 407 (Q): H 7.372 7.372 7.825 -0.453 RESID 408 (K): N 116.463 116.463 117.765 -1.302 RESID 408 (K): HA 4.103 4.103 4.174 -0.071 RESID 408 (K): C 178.435 178.435 177.862 0.573 RESID 408 (K): CA 57.639 57.639 58.239 -0.600 RESID 408 (K): CB 33.506 33.506 33.017 0.489 RESID 408 (K): H 8.554 8.554 7.863 0.691 RESID 409 (L): N 114.998 114.998 116.942 -1.944 RESID 409 (L): HA 4.525 4.525 4.311 0.214 RESID 409 (L): C 177.486 177.486 177.540 -0.054 RESID 409 (L): CA 54.712 54.712 55.147 -0.435 RESID 409 (L): CB 43.404 43.404 41.734 1.670 RESID 409 (L): H 8.490 8.490 8.110 0.380 RESID 410 (N): N 118.029 118.029 117.031 0.998 RESID 410 (N): HA 4.506 4.506 4.597 -0.091 RESID 410 (N): C 177.314 177.314 174.615 2.699 RESID 410 (N): CA 56.026 56.026 53.522 2.504 RESID 410 (N): CB 38.405 38.405 37.625 0.780 RESID 410 (N): H 7.682 7.682 8.456 -0.774 RESID 411 (N): N 122.018 122.018 113.355 8.663 RESID 411 (N): HA 4.445 4.445 4.619 -0.174 RESID 411 (N): C 175.464 175.464 173.806 1.658 RESID 411 (N): CA 55.517 55.517 53.048 2.469 RESID 411 (N): CB 37.801 37.801 38.936 -1.135 RESID 411 (N): H 9.100 9.100 8.105 0.995 RESID 412 (Y): N 122.658 122.658 123.521 -0.863 RESID 412 (Y): HA 4.299 4.299 4.614 -0.315 RESID 412 (Y): C 174.194 174.194 173.862 0.332 RESID 412 (Y): CA 58.425 58.425 58.622 -0.197 RESID 412 (Y): CB 40.700 40.700 39.266 1.434 RESID 412 (Y): H 8.023 8.023 7.968 0.055 RESID 413 (N): N 125.649 125.649 127.506 -1.857 RESID 413 (N): HA 4.768 4.768 4.941 -0.173 RESID 413 (N): C 172.571 172.571 173.614 -1.043 RESID 413 (N): CB 38.305 38.305 39.516 -1.211 RESID 413 (N): H 7.752 7.752 8.589 -0.837 RESID 414 (Y): N 129.272 129.272 126.177 3.095 RESID 414 (Y): HA 4.748 4.748 4.482 0.266 RESID 414 (Y): C 175.108 175.108 175.068 0.040 RESID 414 (Y): CB 40.837 40.837 40.800 0.037 RESID 414 (Y): H 8.886 8.886 8.639 0.247 RESID 415 (G): N 115.011 115.011 113.901 1.110 RESID 415 (G): C 175.043 175.043 174.547 0.496 RESID 415 (G): CA 46.805 46.805 45.663 1.143 RESID 415 (G): H 8.537 8.537 8.565 -0.028 RESID 416 (G): N 104.798 104.798 108.206 -3.408 RESID 416 (G): C 174.338 174.338 174.742 -0.404 RESID 416 (G): CA 45.058 45.058 44.560 0.498 RESID 416 (G): H 7.790 7.790 8.101 -0.311 RESID 417 (C): N 120.490 120.490 122.089 -1.599 RESID 417 (C): HA 4.484 4.484 4.320 0.164 RESID 417 (C): C 173.147 173.147 174.954 -1.807 RESID 417 (C): CA 58.131 58.131 59.046 -0.915 RESID 417 (C): CB 30.636 30.636 28.545 2.091 RESID 417 (C): H 7.554 7.554 7.892 -0.338 RESID 418 (S): N 117.407 117.407 120.339 -2.932 RESID 418 (S): HA 4.653 4.653 4.821 -0.168 RESID 418 (S): C 175.139 175.139 174.405 0.734 RESID 418 (S): CA 57.067 57.067 57.728 -0.661 RESID 418 (S): CB 62.571 62.571 63.661 -1.090 RESID 418 (S): H 8.395 8.395 8.483 -0.088 RESID 419 (L): N 129.091 129.091 128.464 0.627 RESID 419 (L): HA 4.341 4.341 4.629 -0.288 RESID 419 (L): C 177.225 177.225 176.416 0.809 RESID 419 (L): CA 56.258 56.258 54.521 1.737 RESID 419 (L): CB 42.033 42.033 42.716 -0.683 RESID 419 (L): H 9.033 9.033 8.733 0.300 RESID 420 (Q): N 120.940 120.940 120.924 0.016 RESID 420 (Q): HA 5.014 5.014 5.001 0.013 RESID 420 (Q): C 175.116 175.116 175.239 -0.123 RESID 420 (Q): CA 54.237 54.237 54.985 -0.748 RESID 420 (Q): CB 29.100 29.100 31.348 -2.248 RESID 420 (Q): H 8.241 8.241 8.725 -0.484 RESID 421 (I): N 126.540 126.540 122.415 4.125 RESID 421 (I): HA 5.344 5.344 5.330 0.014 RESID 421 (I): C 173.854 173.854 175.333 -1.479 RESID 421 (I): CA 59.574 59.574 59.437 0.138 RESID 421 (I): CB 40.541 40.541 40.857 -0.316 RESID 421 (I): H 8.741 8.741 9.091 -0.350 RESID 422 (S): N 119.871 119.871 119.977 -0.106 RESID 422 (S): HA 4.529 4.529 4.842 -0.313 RESID 422 (S): C 173.629 173.629 172.682 0.947 RESID 422 (S): CA 56.844 56.844 56.783 0.061 RESID 422 (S): CB 66.225 66.225 65.936 0.289 RESID 422 (S): H 9.059 9.059 9.074 -0.015 RESID 423 (Y): N 118.624 118.624 122.182 -3.558 RESID 423 (Y): HA 4.907 4.907 4.916 -0.009 RESID 423 (Y): C 176.598 176.598 176.421 0.177 RESID 423 (Y): CA 59.203 59.203 59.633 -0.430 RESID 423 (Y): CB 38.303 38.303 39.047 -0.744 RESID 423 (Y): H 8.199 8.199 8.791 -0.592 RESID 424 (A): N 124.195 124.195 129.994 -5.799 RESID 424 (A): HA 4.544 4.544 4.811 -0.267 RESID 424 (A): C 177.120 177.120 177.376 -0.256 RESID 424 (A): CA 51.836 51.836 51.920 -0.084 RESID 424 (A): CB 20.106 20.106 19.160 0.946 RESID 424 (A): H 9.262 9.262 8.861 0.401 RESID 425 (R): N 122.152 122.152 126.269 -4.117 RESID 425 (R): HA 4.502 4.502 4.144 0.358 RESID 425 (R): C 174.676 174.676 176.205 -1.529 RESID 425 (R): CA 54.885 54.885 58.471 -3.586 RESID 425 (R): CB 32.669 32.669 30.780 1.889 RESID 425 (R): H 9.267 9.267 8.605 0.662 RESID 426 (R): N 126.084 126.084 119.314 6.770 RESID 426 (R): HA 4.658 4.658 4.469 0.189 RESID 426 (R): C 174.748 174.748 174.599 0.149 RESID 426 (R): CA 55.370 55.370 54.420 0.950 RESID 426 (R): CB 31.433 31.433 29.116 2.317 RESID 426 (R): H 8.598 8.598 8.058 0.540 N HA C CA CB H RESID 329 (H): ----- 0.010 -0.819 0.841 0.206 ----- RESID 330 (I): 2.105 0.013 1.101 -0.135 0.047 -0.391 RESID 331 (D): 2.426 -0.134 -0.910 -1.416 -1.298 -0.447 RESID 332 (E): 2.371 0.102 -0.756 -0.727 1.092 0.417 RESID 333 (T): 0.668 -0.156 0.786 0.986 0.209 0.055 RESID 334 (A): 2.848 -0.085 1.664 0.861 0.324 0.545 RESID 335 (A): 0.504 -0.290 -0.128 0.381 -0.504 0.541 RESID 336 (K): -2.856 0.050 0.319 0.060 0.116 0.357 RESID 337 (F): 2.892 -0.017 -0.362 0.757 1.149 -0.264 RESID 338 (T): -6.960 -0.327 0.043 -0.630 -0.284 -0.274 RESID 339 (E): 2.452 -0.050 0.235 0.767 -0.405 -0.653 RESID 340 (G): 1.101 ----- -1.103 0.944 ----- 0.283 RESID 341 (V): -4.029 0.398 -0.127 0.126 -0.782 -0.028 RESID 342 (N): 6.421 0.004 ----- ----- 2.045 0.761 RESID 343 (P): ----- 0.144 -0.213 -1.052 0.152 ----- RESID 344 (G): -2.139 ----- 1.969 2.866 ----- -0.144 RESID 345 (G): 0.048 ----- -0.395 0.102 ----- 0.891 RESID 346 (D): -2.599 -0.023 -0.539 -0.048 1.139 0.052 RESID 347 (R): 0.561 -1.537 1.366 1.061 2.106 -0.144 RESID 348 (N): 7.709 -0.071 -4.972 1.051 -0.625 -0.059 RESID 349 (C): -2.015 -0.638 -1.100 5.382 -0.281 -0.122 RESID 350 (F): -2.917 -0.243 -0.785 0.324 -1.018 0.238 RESID 351 (I): -0.189 0.122 -1.185 -1.533 1.906 0.324 RESID 352 (Y): -1.614 -0.216 -0.865 ----- 0.606 0.148 RESID 353 (C): 0.848 0.079 -0.629 -0.016 -0.151 0.318 RESID 354 (S): -0.715 0.254 -0.658 0.001 0.755 0.243 RESID 355 (N): -2.559 0.023 0.479 -0.321 0.565 -0.036 RESID 356 (L): -4.184 -0.223 ----- 0.295 -0.686 1.006 RESID 357 (P): ----- 0.343 ----- 0.616 -0.873 ----- RESID 358 (F): ----- -0.067 ----- 0.337 -1.153 1.020 RESID 359 (S): -1.796 -0.214 -0.230 -0.003 0.127 -0.193 RESID 360 (T): 1.679 -0.360 -0.945 1.280 -0.421 0.189 RESID 361 (A): 3.284 0.065 0.223 ----- 0.377 1.487 RESID 362 (R): 2.671 -0.292 0.630 1.984 -0.694 0.267 RESID 363 (S): -3.423 -0.162 1.683 1.283 -0.713 0.170 RESID 364 (D): -0.766 0.063 1.488 0.526 0.379 -0.895 RESID 365 (L): -3.475 0.110 0.892 -0.141 -0.320 0.640 RESID 366 (F): 2.658 -0.346 1.422 1.563 0.495 -1.147 RESID 367 (D): 1.389 -0.069 -0.929 -0.182 -0.760 -0.274 RESID 368 (L): 5.478 -0.421 -1.432 1.554 0.838 0.123 RESID 369 (F): -6.781 -0.380 0.472 -0.020 -0.985 -0.324 RESID 370 (G): 4.647 ----- ----- 0.207 ----- -0.372 RESID 371 (P): ----- -0.287 0.018 1.573 0.401 ----- RESID 372 (I): -3.983 -0.432 -1.348 -0.688 -1.272 -0.924 RESID 373 (G): -1.904 ----- -1.497 -0.252 ----- -0.119 RESID 374 (K): -5.591 -0.379 0.973 2.995 0.690 -0.384 RESID 375 (I): 0.899 0.468 -0.428 -1.867 3.097 0.458 RESID 376 (N): -2.240 0.098 0.485 -0.498 -0.678 -0.017 RESID 377 (N): -0.447 -0.215 -0.543 -0.179 3.106 -0.484 RESID 378 (A): 2.241 0.279 -0.706 0.534 0.094 0.466 RESID 379 (E): -3.679 -0.054 1.041 -0.919 0.484 -0.582 RESID 380 (L): -0.105 0.109 0.624 0.216 -1.044 0.682 RESID 381 (K): 1.076 0.201 ----- -0.672 1.126 0.262 RESID 382 (P): ----- 0.504 -0.059 -0.422 0.612 ----- RESID 383 (Q): -1.997 0.185 ----- -0.475 -0.149 0.517 RESID 384 (E): -3.504 -0.006 ----- 0.327 0.569 -0.251 RESID 385 (N): 0.391 -0.146 0.772 0.364 -0.101 0.855 RESID 386 (G): -0.830 ----- -0.089 0.435 ----- 0.237 RESID 387 (Q): -0.077 -0.160 ----- 0.993 -1.301 -0.398 RESID 388 (P): ----- 0.033 -0.749 0.115 -0.337 ----- RESID 389 (T): -7.779 -0.077 1.466 -0.394 1.854 -0.303 RESID 390 (G): 3.893 ----- -1.406 1.535 ----- 0.312 RESID 391 (V): -1.177 0.284 0.567 -0.848 -1.052 0.300 RESID 392 (A): -1.862 -0.018 -0.777 0.176 3.292 0.217 RESID 393 (V): -1.737 -0.196 -0.763 -0.471 -0.540 -0.679 RESID 394 (V): 2.431 -0.520 -1.510 0.205 -1.356 -0.402 RESID 395 (E): 4.470 -0.701 1.250 -1.170 -1.071 -0.105 RESID 396 (Y): 1.955 -0.302 -0.369 2.026 -1.524 -0.607 RESID 397 (E): -1.480 -0.058 -0.236 0.245 -0.560 -0.882 RESID 398 (N): -1.370 0.131 0.311 -0.482 0.085 1.244 RESID 399 (L): 3.858 -0.205 -0.957 0.372 0.544 -0.342 RESID 400 (V): -5.243 0.225 0.370 -1.270 0.349 0.016 RESID 401 (D): 1.101 0.096 -0.878 0.332 -0.775 -0.569 RESID 402 (A): 0.817 0.256 0.435 0.539 -0.556 -0.641 RESID 403 (D): -3.445 -0.110 1.180 -0.121 -0.635 0.222 RESID 404 (F): 1.089 0.251 -0.948 -1.679 -0.312 0.045 RESID 405 (C): 2.035 -0.169 -0.029 0.015 -0.621 0.753 RESID 406 (I): -2.123 -0.357 0.380 0.847 0.781 -0.055 RESID 407 (Q): -1.642 -0.137 0.540 0.786 0.822 -0.453 RESID 408 (K): -1.302 -0.071 0.573 -0.600 0.489 0.691 RESID 409 (L): -1.944 0.214 -0.054 -0.435 1.670 0.380 RESID 410 (N): 0.998 -0.091 2.699 2.504 0.780 -0.774 RESID 411 (N): 8.663 -0.174 1.658 2.469 -1.135 0.995 RESID 412 (Y): -0.863 -0.315 0.332 -0.197 1.434 0.055 RESID 413 (N): -1.857 -0.173 -1.043 ----- -1.211 -0.837 RESID 414 (Y): 3.095 0.266 0.040 ----- 0.037 0.247 RESID 415 (G): 1.110 ----- 0.496 1.143 ----- -0.028 RESID 416 (G): -3.408 ----- -0.404 0.498 ----- -0.311 RESID 417 (C): -1.599 0.164 -1.807 -0.915 2.091 -0.338 RESID 418 (S): -2.932 -0.168 0.734 -0.661 -1.090 -0.088 RESID 419 (L): 0.627 -0.288 0.809 1.737 -0.683 0.300 RESID 420 (Q): 0.016 0.013 -0.123 -0.748 -2.248 -0.484 RESID 421 (I): 4.125 0.014 -1.479 0.138 -0.316 -0.350 RESID 422 (S): -0.106 -0.313 0.947 0.061 0.289 -0.015 RESID 423 (Y): -3.558 -0.009 0.177 -0.430 -0.744 -0.592 RESID 424 (A): -5.799 -0.267 -0.256 -0.084 0.946 0.401 RESID 425 (R): -4.117 0.358 -1.529 -3.586 1.889 0.662 RESID 426 (R): 6.770 0.189 0.149 0.950 2.317 0.540 DATA CS_STAT_INFO N RMS: 3.225 ppm Count: 91 Average Difference: 0.245 +/- 3.233 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 108 Average Difference: 0.025 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 89 Average Difference: 0.059 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 94 Average Difference: -0.257 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 90 Average Difference: -0.138 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 92 Average Difference: -0.034 +/- 0.523 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.312 0.217 RESID 328 (S): CA 58.118 58.118 58.041 0.077 RESID 328 (S): CB 64.117 64.117 62.457 1.660 RESID 329 (H): HA 4.654 4.654 4.579 0.075 RESID 329 (H): C 173.744 173.744 174.969 -1.225 RESID 329 (H): CA 56.885 56.885 56.025 0.860 RESID 329 (H): CB 30.774 30.774 30.518 0.256 RESID 330 (I): N 122.460 122.460 120.107 2.353 RESID 330 (I): HA 4.082 4.082 4.225 -0.143 RESID 330 (I): C 175.646 175.646 174.697 0.949 RESID 330 (I): CA 61.398 61.398 60.898 0.500 RESID 330 (I): CB 38.970 38.970 39.047 -0.077 RESID 330 (I): H 8.061 8.061 8.412 -0.351 RESID 331 (D): N 124.249 124.249 124.691 -0.442 RESID 331 (D): HA 4.660 4.660 4.768 -0.108 RESID 331 (D): C 176.442 176.442 177.011 -0.569 RESID 331 (D): CA 54.302 54.302 54.984 -0.682 RESID 331 (D): CB 41.269 41.269 40.748 0.521 RESID 331 (D): H 8.410 8.410 8.395 0.015 RESID 332 (E): N 123.804 123.804 122.977 0.827 RESID 332 (E): HA 4.228 4.228 4.223 0.005 RESID 332 (E): C 177.825 177.825 177.712 0.113 RESID 332 (E): CA 58.320 58.320 58.476 -0.156 RESID 332 (E): CB 30.092 30.092 29.066 1.026 RESID 332 (E): H 8.545 8.545 8.321 0.224 RESID 333 (T): N 116.117 116.117 115.507 0.610 RESID 333 (T): HA 4.011 4.011 4.136 -0.125 RESID 333 (T): C 176.332 176.332 175.504 0.828 RESID 333 (T): CA 65.479 65.479 64.759 0.720 RESID 333 (T): CB 68.808 68.808 68.495 0.313 RESID 333 (T): H 8.226 8.226 7.927 0.299 RESID 334 (A): N 125.189 125.189 122.434 2.755 RESID 334 (A): HA 3.999 3.999 4.207 -0.208 RESID 334 (A): C 180.271 180.271 178.724 1.547 RESID 334 (A): CA 55.469 55.469 54.517 0.952 RESID 334 (A): CB 18.601 18.601 18.229 0.372 RESID 334 (A): H 8.273 8.273 7.707 0.566 RESID 335 (A): N 121.487 121.487 121.498 -0.011 RESID 335 (A): HA 3.902 3.902 4.186 -0.284 RESID 335 (A): C 179.157 179.157 179.229 -0.072 RESID 335 (A): CA 55.039 55.039 54.724 0.316 RESID 335 (A): CB 18.180 18.180 18.675 -0.496 RESID 335 (A): H 8.369 8.369 7.845 0.524 RESID 336 (K): N 116.913 116.913 119.007 -2.094 RESID 336 (K): HA 4.131 4.131 4.054 0.077 RESID 336 (K): C 178.777 178.777 178.428 0.349 RESID 336 (K): CA 58.398 58.398 59.157 -0.759 RESID 336 (K): CB 32.169 32.169 32.369 -0.200 RESID 336 (K): H 8.035 8.035 7.514 0.521 RESID 337 (F): N 118.691 118.691 115.947 2.744 RESID 337 (F): HA 4.337 4.337 4.395 -0.058 RESID 337 (F): C 175.524 175.524 176.165 -0.641 RESID 337 (F): CA 60.902 60.902 60.033 0.869 RESID 337 (F): CB 40.583 40.583 39.512 1.071 RESID 337 (F): H 8.163 8.163 8.258 -0.095 RESID 338 (T): N 100.949 100.949 108.941 -7.992 RESID 338 (T): HA 4.053 4.053 4.382 -0.329 RESID 338 (T): C 174.723 174.723 174.640 0.083 RESID 338 (T): CA 61.710 61.710 62.421 -0.711 RESID 338 (T): CB 70.426 70.426 70.717 -0.291 RESID 338 (T): H 7.441 7.441 7.781 -0.340 RESID 339 (E): N 125.851 125.851 123.369 2.482 RESID 339 (E): HA 4.125 4.125 4.177 -0.052 RESID 339 (E): C 177.485 177.485 177.265 0.220 RESID 339 (E): CA 58.023 58.023 57.235 0.788 RESID 339 (E): CB 29.486 29.486 29.979 -0.493 RESID 339 (E): H 7.454 7.454 8.226 -0.772 RESID 340 (G): N 114.957 114.957 113.867 1.090 RESID 340 (G): C 173.236 173.236 174.323 -1.087 RESID 340 (G): CA 46.021 46.021 45.030 0.991 RESID 340 (G): H 9.007 9.007 8.727 0.280 RESID 341 (V): N 117.477 117.477 121.277 -3.800 RESID 341 (V): HA 4.436 4.436 4.024 0.412 RESID 341 (V): C 174.547 174.547 174.747 -0.200 RESID 341 (V): CA 62.563 62.563 62.967 -0.404 RESID 341 (V): CB 31.667 31.667 32.426 -0.759 RESID 341 (V): H 7.237 7.237 7.271 -0.034 RESID 342 (N): N 127.142 127.142 121.376 5.766 RESID 342 (N): HA 4.854 4.854 4.877 -0.023 RESID 342 (N): CB 42.265 42.265 40.080 2.185 RESID 342 (N): H 8.774 8.774 7.915 0.859 RESID 343 (P): HA 3.986 3.986 3.846 0.140 RESID 343 (P): C 177.433 177.433 177.318 0.115 RESID 343 (P): CA 61.945 61.945 62.894 -0.949 RESID 343 (P): CB 31.810 31.810 31.984 -0.174 RESID 344 (G): N 104.635 104.635 106.067 -1.432 RESID 344 (G): C 176.810 176.810 175.128 1.682 RESID 344 (G): CA 47.617 47.617 44.982 2.635 RESID 344 (G): H 8.084 8.084 8.079 0.005 RESID 345 (G): N 108.317 108.317 107.892 0.425 RESID 345 (G): C 173.452 173.452 173.494 -0.042 RESID 345 (G): CA 44.413 44.413 44.454 -0.041 RESID 345 (G): H 8.933 8.933 8.117 0.816 RESID 346 (D): N 118.647 118.647 122.179 -3.532 RESID 346 (D): HA 4.635 4.635 4.519 0.116 RESID 346 (D): C 174.546 174.546 175.344 -0.798 RESID 346 (D): CA 53.301 53.301 51.881 1.420 RESID 346 (D): CB 42.015 42.015 40.137 1.878 RESID 346 (D): H 8.233 8.233 8.440 -0.207 RESID 347 (R): N 120.155 120.155 120.979 -0.824 RESID 347 (R): HA 1.291 1.291 2.533 -1.242 RESID 347 (R): C 175.352 175.352 174.422 0.930 RESID 347 (R): CA 57.308 57.308 56.142 1.166 RESID 347 (R): CB 30.369 30.369 27.640 2.729 RESID 347 (R): H 7.957 7.957 7.442 0.515 RESID 348 (N): N 122.972 122.972 116.077 6.895 RESID 348 (N): HA 4.597 4.597 4.619 -0.022 RESID 348 (N): C 170.699 170.699 175.435 -4.736 RESID 348 (N): CA 53.554 53.554 54.537 -0.983 RESID 348 (N): CB 38.940 38.940 39.354 -0.414 RESID 348 (N): H 7.257 7.257 8.231 -0.974 RESID 349 (C): N 113.504 113.504 110.808 2.696 RESID 349 (C): HA 4.193 4.193 4.545 -0.352 RESID 349 (C): C 173.282 173.282 173.264 0.018 RESID 349 (C): CA 63.320 63.320 59.229 4.091 RESID 349 (C): CB 28.119 28.119 27.069 1.050 RESID 349 (C): H 8.547 8.547 8.520 0.027 RESID 350 (F): N 117.559 117.559 121.433 -3.874 RESID 350 (F): HA 5.248 5.248 5.280 -0.032 RESID 350 (F): C 174.684 174.684 175.954 -1.270 RESID 350 (F): CA 57.124 57.124 57.235 -0.111 RESID 350 (F): CB 40.153 40.153 40.457 -0.304 RESID 350 (F): H 8.412 8.412 8.268 0.144 RESID 351 (I): N 121.862 121.862 121.332 0.530 RESID 351 (I): HA 4.877 4.877 4.692 0.185 RESID 351 (I): C 173.775 173.775 174.819 -1.044 RESID 351 (I): CA 56.862 56.862 58.455 -1.593 RESID 351 (I): CB 40.043 40.043 38.209 1.834 RESID 351 (I): H 9.703 9.703 9.335 0.368 RESID 352 (Y): N 127.422 127.422 128.418 -0.996 RESID 352 (Y): HA 4.729 4.729 5.058 -0.329 RESID 352 (Y): C 173.208 173.208 174.031 -0.823 RESID 352 (Y): CB 41.940 41.940 41.581 0.359 RESID 352 (Y): H 9.395 9.395 9.243 0.152 RESID 353 (C): N 128.796 128.796 127.854 0.942 RESID 353 (C): HA 5.634 5.634 5.494 0.140 RESID 353 (C): C 172.038 172.038 172.727 -0.689 RESID 353 (C): CA 55.862 55.862 56.411 -0.549 RESID 353 (C): CB 29.687 29.687 30.147 -0.460 RESID 353 (C): H 8.709 8.709 8.651 0.058 RESID 354 (S): N 122.219 122.219 122.126 0.093 RESID 354 (S): HA 5.574 5.574 5.099 0.475 RESID 354 (S): C 173.380 173.380 173.585 -0.205 RESID 354 (S): CA 56.788 56.788 56.557 0.231 RESID 354 (S): CB 67.119 67.119 65.279 1.839 RESID 354 (S): H 9.462 9.462 9.237 0.225 RESID 355 (N): N 114.875 114.875 120.577 -5.702 RESID 355 (N): HA 4.376 4.376 4.343 0.033 RESID 355 (N): C 174.593 174.593 173.966 0.627 RESID 355 (N): CA 53.733 53.733 54.138 -0.405 RESID 355 (N): CB 38.325 38.325 37.652 0.673 RESID 355 (N): H 8.566 8.566 8.555 0.011 RESID 356 (L): N 115.330 115.330 119.526 -4.196 RESID 356 (L): HA 4.252 4.252 4.429 -0.177 RESID 356 (L): CA 54.227 54.227 54.178 0.049 RESID 356 (L): CB 40.986 40.986 41.809 -0.823 RESID 356 (L): H 8.783 8.783 7.972 0.811 RESID 357 (P): HA 4.462 4.462 4.165 0.297 RESID 357 (P): CA 62.861 62.861 62.305 0.556 RESID 357 (P): CB 31.705 31.705 32.553 -0.848 RESID 358 (F): HA 4.477 4.477 4.455 0.022 RESID 358 (F): CA 58.773 58.773 58.696 0.077 RESID 358 (F): CB 37.249 37.249 38.062 -0.812 RESID 358 (F): H 9.179 9.179 8.289 0.890 RESID 359 (S): N 112.113 112.113 113.482 -1.369 RESID 359 (S): HA 4.322 4.322 4.512 -0.190 RESID 359 (S): C 174.469 174.469 174.870 -0.401 RESID 359 (S): CA 58.445 58.445 58.461 -0.016 RESID 359 (S): CB 63.157 63.157 63.071 0.086 RESID 359 (S): H 7.886 7.886 8.075 -0.189 RESID 360 (T): N 120.161 120.161 118.894 1.267 RESID 360 (T): HA 3.985 3.985 4.412 -0.427 RESID 360 (T): C 172.629 172.629 173.580 -0.951 RESID 360 (T): CA 65.828 65.828 64.347 1.481 RESID 360 (T): CB 69.263 69.263 69.870 -0.607 RESID 360 (T): H 7.578 7.578 7.500 0.078 RESID 361 (A): N 131.908 131.908 127.508 4.400 RESID 361 (A): HA 4.858 4.858 4.779 0.079 RESID 361 (A): C 178.432 178.432 177.957 0.475 RESID 361 (A): CB 21.595 21.595 21.398 0.197 RESID 361 (A): H 9.728 9.728 8.162 1.566 RESID 362 (R): N 123.089 123.089 120.580 2.509 RESID 362 (R): HA 3.742 3.742 3.961 -0.219 RESID 362 (R): C 178.911 178.911 177.917 0.994 RESID 362 (R): CA 61.052 61.052 59.738 1.314 RESID 362 (R): CB 29.222 29.222 30.151 -0.930 RESID 362 (R): H 9.146 9.146 8.871 0.275 RESID 363 (S): N 110.693 110.693 112.107 -1.414 RESID 363 (S): HA 4.245 4.245 4.399 -0.154 RESID 363 (S): C 177.428 177.428 175.735 1.693 RESID 363 (S): CA 61.746 61.746 60.257 1.489 RESID 363 (S): CB 61.841 61.841 62.571 -0.730 RESID 363 (S): H 8.542 8.542 8.214 0.328 RESID 364 (D): N 120.802 120.802 121.867 -1.065 RESID 364 (D): HA 4.506 4.506 4.612 -0.106 RESID 364 (D): C 178.851 178.851 177.788 1.063 RESID 364 (D): CA 57.314 57.314 56.343 0.971 RESID 364 (D): CB 41.201 41.201 41.380 -0.179 RESID 364 (D): H 7.324 7.324 7.778 -0.454 RESID 365 (L): N 116.278 116.278 119.006 -2.728 RESID 365 (L): HA 3.986 3.986 3.957 0.029 RESID 365 (L): C 179.427 179.427 178.160 1.267 RESID 365 (L): CA 57.272 57.272 57.824 -0.552 RESID 365 (L): CB 41.145 41.145 41.660 -0.515 RESID 365 (L): H 7.860 7.860 7.492 0.368 RESID 366 (F): N 117.171 117.171 113.803 3.368 RESID 366 (F): HA 3.865 3.865 4.309 -0.444 RESID 366 (F): C 178.806 178.806 177.092 1.714 RESID 366 (F): CA 62.476 62.476 60.180 2.296 RESID 366 (F): CB 38.288 38.288 37.815 0.473 RESID 366 (F): H 7.327 7.327 8.149 -0.822 RESID 367 (D): N 120.564 120.564 120.876 -0.312 RESID 367 (D): HA 4.480 4.480 4.508 -0.028 RESID 367 (D): C 176.534 176.534 177.784 -1.250 RESID 367 (D): CA 57.056 57.056 57.521 -0.465 RESID 367 (D): CB 40.638 40.638 41.353 -0.715 RESID 367 (D): H 7.445 7.445 7.589 -0.144 RESID 368 (L): N 119.432 119.432 115.413 4.019 RESID 368 (L): HA 4.025 4.025 4.257 -0.232 RESID 368 (L): C 176.145 176.145 178.164 -2.019 RESID 368 (L): CA 56.873 56.873 56.571 0.303 RESID 368 (L): CB 43.319 43.319 41.990 1.329 RESID 368 (L): H 7.606 7.606 7.297 0.309 RESID 369 (F): N 112.071 112.071 117.492 -5.421 RESID 369 (F): HA 4.232 4.232 4.581 -0.349 RESID 369 (F): C 178.931 178.931 178.295 0.636 RESID 369 (F): CA 59.997 59.997 60.442 -0.445 RESID 369 (F): CB 38.252 38.252 39.796 -1.544 RESID 369 (F): H 8.345 8.345 8.251 0.094 RESID 370 (G): N 112.888 112.888 108.603 4.285 RESID 370 (G): CA 47.798 47.798 47.421 0.377 RESID 370 (G): H 7.930 7.930 8.545 -0.615 RESID 371 (P): HA 4.303 4.303 4.625 -0.322 RESID 371 (P): C 177.165 177.165 176.734 0.431 RESID 371 (P): CA 64.983 64.983 63.401 1.582 RESID 371 (P): CB 31.938 31.938 31.479 0.459 RESID 372 (I): N 114.504 114.504 118.163 -3.659 RESID 372 (I): HA 3.768 3.768 4.220 -0.452 RESID 372 (I): C 175.350 175.350 177.050 -1.700 RESID 372 (I): CA 61.367 61.367 61.951 -0.584 RESID 372 (I): CB 37.369 37.369 38.365 -0.996 RESID 372 (I): H 6.958 6.958 8.133 -1.175 RESID 373 (G): N 104.318 104.318 105.786 -1.468 RESID 373 (G): C 170.883 170.883 172.225 -1.342 RESID 373 (G): CA 44.944 44.944 45.064 -0.120 RESID 373 (G): H 7.378 7.378 7.549 -0.171 RESID 374 (K): N 117.509 117.509 122.694 -5.185 RESID 374 (K): HA 4.189 4.189 4.505 -0.316 RESID 374 (K): C 176.856 176.856 175.538 1.318 RESID 374 (K): CA 58.072 58.072 55.589 2.483 RESID 374 (K): CB 32.810 32.810 32.785 0.025 RESID 374 (K): H 8.142 8.142 8.530 -0.388 RESID 375 (I): N 128.142 128.142 128.135 0.007 RESID 375 (I): HA 4.034 4.034 3.370 0.664 RESID 375 (I): C 176.114 176.114 176.544 -0.430 RESID 375 (I): CA 60.410 60.410 61.377 -0.967 RESID 375 (I): CB 40.568 40.568 37.223 3.345 RESID 375 (I): H 8.618 8.618 8.537 0.081 RESID 376 (N): N 125.368 125.368 128.087 -2.719 RESID 376 (N): HA 4.741 4.741 4.613 0.128 RESID 376 (N): C 175.240 175.240 174.991 0.249 RESID 376 (N): CA 53.588 53.588 54.703 -1.115 RESID 376 (N): CB 39.260 39.260 39.139 0.121 RESID 376 (N): H 8.887 8.887 8.779 0.108 RESID 377 (N): N 115.475 115.475 114.770 0.705 RESID 377 (N): HA 4.583 4.583 4.803 -0.220 RESID 377 (N): C 171.812 171.812 172.487 -0.675 RESID 377 (N): CA 52.860 52.860 52.758 0.102 RESID 377 (N): CB 45.153 45.153 41.820 3.333 RESID 377 (N): H 7.318 7.318 7.727 -0.409 RESID 378 (A): N 123.304 123.304 120.915 2.389 RESID 378 (A): HA 4.936 4.936 4.750 0.186 RESID 378 (A): C 174.171 174.171 174.707 -0.536 RESID 378 (A): CA 52.279 52.279 51.632 0.647 RESID 378 (A): CB 21.364 21.364 21.506 -0.142 RESID 378 (A): H 8.599 8.599 8.143 0.456 RESID 379 (E): N 115.865 115.865 118.687 -2.822 RESID 379 (E): HA 4.703 4.703 4.683 0.020 RESID 379 (E): C 175.279 175.279 174.452 0.827 RESID 379 (E): CA 53.706 53.706 54.942 -1.236 RESID 379 (E): CB 34.662 34.662 34.500 0.162 RESID 379 (E): H 8.281 8.281 8.809 -0.528 RESID 380 (L): N 121.221 121.221 121.920 -0.699 RESID 380 (L): HA 4.740 4.740 4.663 0.077 RESID 380 (L): C 177.196 177.196 176.591 0.605 RESID 380 (L): CA 53.694 53.694 53.733 -0.040 RESID 380 (L): CB 42.181 42.181 43.022 -0.841 RESID 380 (L): H 9.226 9.226 8.601 0.625 RESID 381 (K): N 125.411 125.411 124.472 0.939 RESID 381 (K): HA 4.661 4.661 4.486 0.175 RESID 381 (K): CA 53.835 53.835 54.518 -0.683 RESID 381 (K): CB 34.425 34.425 33.334 1.091 RESID 381 (K): H 8.666 8.666 8.466 0.200 RESID 382 (P): HA 4.892 4.892 4.452 0.440 RESID 382 (P): C 175.862 175.862 175.947 -0.085 RESID 382 (P): CA 62.380 62.380 62.851 -0.471 RESID 382 (P): CB 33.002 33.002 32.797 0.205 RESID 383 (Q): N 116.126 116.126 118.125 -1.999 RESID 383 (Q): HA 4.674 4.674 4.475 0.199 RESID 383 (Q): CA 55.004 55.004 55.453 -0.449 RESID 383 (Q): CB 31.028 31.028 30.981 0.047 RESID 383 (Q): H 8.730 8.730 8.184 0.546 RESID 384 (E): N 122.808 122.808 127.109 -4.301 RESID 384 (E): HA 4.094 4.094 4.072 0.022 RESID 384 (E): CA 59.023 59.023 58.817 0.206 RESID 384 (E): CB 30.110 30.110 29.496 0.614 RESID 384 (E): H 8.775 8.775 8.916 -0.141 RESID 385 (N): N 116.384 116.384 116.109 0.275 RESID 385 (N): HA 4.521 4.521 4.646 -0.125 RESID 385 (N): C 176.919 176.919 175.750 1.169 RESID 385 (N): CA 53.173 53.173 53.003 0.170 RESID 385 (N): CB 37.502 37.502 38.596 -1.094 RESID 385 (N): H 8.669 8.669 8.020 0.649 RESID 386 (G): N 106.569 106.569 106.809 -0.240 RESID 386 (G): C 174.412 174.412 174.151 0.261 RESID 386 (G): CA 45.845 45.845 45.288 0.557 RESID 386 (G): H 8.202 8.202 7.834 0.368 RESID 387 (Q): N 120.270 120.270 120.848 -0.578 RESID 387 (Q): HA 4.590 4.590 4.446 0.144 RESID 387 (Q): CA 53.497 53.497 53.319 0.178 RESID 387 (Q): CB 27.754 27.754 29.004 -1.250 RESID 387 (Q): H 7.998 7.998 8.020 -0.022 RESID 388 (P): HA 4.526 4.526 4.439 0.087 RESID 388 (P): C 176.554 176.554 177.078 -0.524 RESID 388 (P): CA 63.055 63.055 62.871 0.184 RESID 388 (P): CB 32.368 32.368 32.549 -0.181 RESID 389 (T): N 108.985 108.985 115.762 -6.777 RESID 389 (T): HA 4.292 4.292 4.357 -0.065 RESID 389 (T): C 177.599 177.599 176.183 1.416 RESID 389 (T): CA 61.723 61.723 61.780 -0.057 RESID 389 (T): CB 71.140 71.140 69.215 1.925 RESID 389 (T): H 8.449 8.449 8.746 -0.297 RESID 390 (G): N 113.310 113.310 109.662 3.648 RESID 390 (G): C 172.086 172.086 173.452 -1.366 RESID 390 (G): CA 46.834 46.834 45.413 1.421 RESID 390 (G): H 9.049 9.049 8.776 0.273 RESID 391 (V): N 119.036 119.036 120.100 -1.064 RESID 391 (V): HA 5.171 5.171 4.868 0.303 RESID 391 (V): C 174.787 174.787 174.213 0.574 RESID 391 (V): CA 60.070 60.070 60.959 -0.889 RESID 391 (V): CB 34.197 34.197 35.411 -1.214 RESID 391 (V): H 7.809 7.809 7.527 0.282 RESID 392 (A): N 126.730 126.730 128.501 -1.771 RESID 392 (A): HA 5.112 5.112 5.243 -0.131 RESID 392 (A): C 174.237 174.237 175.123 -0.886 RESID 392 (A): CA 49.720 49.720 49.583 0.137 RESID 392 (A): CB 25.613 25.613 22.380 3.233 RESID 392 (A): H 9.107 9.107 8.881 0.226 RESID 393 (V): N 117.635 117.635 120.382 -2.747 RESID 393 (V): HA 4.950 4.950 5.124 -0.174 RESID 393 (V): C 174.280 174.280 175.084 -0.804 RESID 393 (V): CA 60.457 60.457 61.123 -0.666 RESID 393 (V): CB 34.420 34.420 34.492 -0.072 RESID 393 (V): H 8.300 8.300 9.070 -0.770 RESID 394 (V): N 126.499 126.499 124.584 1.915 RESID 394 (V): HA 4.213 4.213 4.795 -0.582 RESID 394 (V): C 172.839 172.839 174.465 -1.626 RESID 394 (V): CA 60.812 60.812 60.474 0.338 RESID 394 (V): CB 34.885 34.885 36.034 -1.149 RESID 394 (V): H 8.745 8.745 9.168 -0.423 RESID 395 (E): N 127.182 127.182 122.409 4.773 RESID 395 (E): HA 4.341 4.341 4.958 -0.617 RESID 395 (E): C 175.731 175.731 174.416 1.315 RESID 395 (E): CA 53.829 53.829 54.712 -0.883 RESID 395 (E): CB 32.740 32.740 34.293 -1.553 RESID 395 (E): H 8.859 8.859 8.883 -0.024 RESID 396 (Y): N 128.326 128.326 125.354 2.972 RESID 396 (Y): HA 4.678 4.678 4.948 -0.270 RESID 396 (Y): C 175.308 175.308 175.330 -0.022 RESID 396 (Y): CA 59.814 59.814 57.644 2.170 RESID 396 (Y): CB 39.262 39.262 42.249 -2.987 RESID 396 (Y): H 8.447 8.447 8.450 -0.003 RESID 397 (E): N 120.666 120.666 122.491 -1.825 RESID 397 (E): HA 4.092 4.092 4.104 -0.012 RESID 397 (E): C 175.741 175.741 176.145 -0.404 RESID 397 (E): CA 58.906 58.906 59.031 -0.125 RESID 397 (E): CB 30.293 30.293 30.434 -0.141 RESID 397 (E): H 7.903 7.903 8.757 -0.854 RESID 398 (N): N 115.019 115.019 115.152 -0.133 RESID 398 (N): HA 5.046 5.046 4.930 0.116 RESID 398 (N): C 175.515 175.515 175.281 0.234 RESID 398 (N): CA 51.740 51.740 52.135 -0.394 RESID 398 (N): CB 40.642 40.642 41.159 -0.517 RESID 398 (N): H 9.397 9.397 7.896 1.502 RESID 399 (L): N 128.010 128.010 123.282 4.728 RESID 399 (L): HA 4.044 4.044 4.299 -0.255 RESID 399 (L): C 177.676 177.676 178.467 -0.791 RESID 399 (L): CA 58.347 58.347 58.096 0.251 RESID 399 (L): CB 42.456 42.456 41.783 0.673 RESID 399 (L): H 8.654 8.654 8.961 -0.307 RESID 400 (V): N 110.788 110.788 115.581 -4.793 RESID 400 (V): HA 4.054 4.054 3.872 0.182 RESID 400 (V): C 177.821 177.821 177.539 0.282 RESID 400 (V): CA 64.440 64.440 65.956 -1.516 RESID 400 (V): CB 31.257 31.257 30.991 0.267 RESID 400 (V): H 7.925 7.925 7.941 -0.016 RESID 401 (D): N 122.075 122.075 121.261 0.814 RESID 401 (D): HA 4.432 4.432 4.303 0.129 RESID 401 (D): C 176.801 176.801 177.746 -0.945 RESID 401 (D): CA 56.569 56.569 56.851 -0.282 RESID 401 (D): CB 39.589 39.589 40.491 -0.902 RESID 401 (D): H 7.163 7.163 7.655 -0.492 RESID 402 (A): N 123.673 123.673 122.668 1.005 RESID 402 (A): HA 3.680 3.680 3.545 0.135 RESID 402 (A): C 179.290 179.290 178.834 0.456 RESID 402 (A): CA 55.829 55.829 54.906 0.923 RESID 402 (A): CB 18.024 18.024 18.490 -0.466 RESID 402 (A): H 7.040 7.040 7.883 -0.843 RESID 403 (D): N 115.375 115.375 118.961 -3.586 RESID 403 (D): HA 4.264 4.264 4.391 -0.127 RESID 403 (D): C 179.556 179.556 178.382 1.174 RESID 403 (D): CA 57.170 57.170 57.279 -0.109 RESID 403 (D): CB 40.371 40.371 41.025 -0.654 RESID 403 (D): H 8.143 8.143 8.120 0.023 RESID 404 (F): N 120.618 120.618 119.891 0.727 RESID 404 (F): HA 4.352 4.352 4.134 0.218 RESID 404 (F): C 176.521 176.521 177.583 -1.062 RESID 404 (F): CA 60.078 60.078 61.695 -1.617 RESID 404 (F): CB 38.732 38.732 38.941 -0.209 RESID 404 (F): H 7.969 7.969 7.931 0.038 RESID 405 (C): N 120.485 120.485 117.708 2.777 RESID 405 (C): HA 3.716 3.716 3.927 -0.211 RESID 405 (C): C 176.162 176.162 176.928 -0.766 RESID 405 (C): CA 63.307 63.307 64.166 -0.859 RESID 405 (C): CB 26.159 26.159 26.077 0.082 RESID 405 (C): H 8.469 8.469 7.876 0.593 RESID 406 (I): N 116.809 116.809 117.923 -1.114 RESID 406 (I): HA 3.320 3.320 3.794 -0.474 RESID 406 (I): C 178.177 178.177 177.804 0.373 RESID 406 (I): CA 65.410 65.410 64.366 1.044 RESID 406 (I): CB 38.091 38.091 37.252 0.839 RESID 406 (I): H 7.326 7.326 7.393 -0.067 RESID 407 (Q): N 116.691 116.691 118.441 -1.750 RESID 407 (Q): HA 3.932 3.932 4.073 -0.141 RESID 407 (Q): C 178.126 178.126 177.484 0.642 RESID 407 (Q): CA 58.698 58.698 57.925 0.773 RESID 407 (Q): CB 28.988 28.988 28.203 0.785 RESID 407 (Q): H 7.372 7.372 7.826 -0.454 RESID 408 (K): N 116.463 116.463 117.379 -0.916 RESID 408 (K): HA 4.103 4.103 4.241 -0.138 RESID 408 (K): C 178.435 178.435 177.696 0.739 RESID 408 (K): CA 57.639 57.639 57.812 -0.173 RESID 408 (K): CB 33.506 33.506 33.245 0.261 RESID 408 (K): H 8.554 8.554 7.814 0.740 RESID 409 (L): N 114.998 114.998 116.640 -1.642 RESID 409 (L): HA 4.525 4.525 4.328 0.197 RESID 409 (L): C 177.486 177.486 177.592 -0.106 RESID 409 (L): CA 54.712 54.712 55.179 -0.467 RESID 409 (L): CB 43.404 43.404 41.902 1.502 RESID 409 (L): H 8.490 8.490 8.230 0.260 RESID 410 (N): N 118.029 118.029 119.543 -1.514 RESID 410 (N): HA 4.506 4.506 4.634 -0.128 RESID 410 (N): C 177.314 177.314 174.798 2.516 RESID 410 (N): CA 56.026 56.026 53.451 2.575 RESID 410 (N): CB 38.405 38.405 37.229 1.176 RESID 410 (N): H 7.682 7.682 8.389 -0.707 RESID 411 (N): N 122.018 122.018 113.100 8.918 RESID 411 (N): HA 4.445 4.445 4.568 -0.123 RESID 411 (N): C 175.464 175.464 174.153 1.311 RESID 411 (N): CA 55.517 55.517 53.921 1.596 RESID 411 (N): CB 37.801 37.801 38.558 -0.757 RESID 411 (N): H 9.100 9.100 8.430 0.670 RESID 412 (Y): N 122.658 122.658 125.282 -2.624 RESID 412 (Y): HA 4.299 4.299 4.340 -0.041 RESID 412 (Y): C 174.194 174.194 174.151 0.043 RESID 412 (Y): CA 58.425 58.425 59.854 -1.429 RESID 412 (Y): CB 40.700 40.700 38.671 2.029 RESID 412 (Y): H 8.023 8.023 8.121 -0.098 RESID 413 (N): N 125.649 125.649 127.054 -1.405 RESID 413 (N): HA 4.768 4.768 5.230 -0.462 RESID 413 (N): C 172.571 172.571 173.719 -1.148 RESID 413 (N): CB 38.305 38.305 39.599 -1.294 RESID 413 (N): H 7.752 7.752 8.210 -0.458 RESID 414 (Y): N 129.272 129.272 125.771 3.501 RESID 414 (Y): HA 4.748 4.748 4.549 0.199 RESID 414 (Y): C 175.108 175.108 174.666 0.442 RESID 414 (Y): CB 40.837 40.837 40.873 -0.036 RESID 414 (Y): H 8.886 8.886 8.793 0.093 RESID 415 (G): N 115.011 115.011 115.754 -0.743 RESID 415 (G): C 175.043 175.043 175.382 -0.339 RESID 415 (G): CA 46.805 46.805 45.070 1.735 RESID 415 (G): H 8.537 8.537 8.424 0.113 RESID 416 (G): N 104.798 104.798 106.408 -1.610 RESID 416 (G): C 174.338 174.338 174.343 -0.005 RESID 416 (G): CA 45.058 45.058 44.706 0.351 RESID 416 (G): H 7.790 7.790 8.173 -0.383 RESID 417 (C): N 120.490 120.490 119.615 0.875 RESID 417 (C): HA 4.484 4.484 4.839 -0.355 RESID 417 (C): C 173.147 173.147 174.124 -0.977 RESID 417 (C): CA 58.131 58.131 58.517 -0.386 RESID 417 (C): CB 30.636 30.636 29.895 0.741 RESID 417 (C): H 7.554 7.554 7.588 -0.034 RESID 418 (S): N 117.407 117.407 115.568 1.839 RESID 418 (S): HA 4.653 4.653 5.162 -0.509 RESID 418 (S): C 175.139 175.139 173.856 1.283 RESID 418 (S): CA 57.067 57.067 57.187 -0.120 RESID 418 (S): CB 62.571 62.571 64.016 -1.445 RESID 418 (S): H 8.395 8.395 8.282 0.113 RESID 419 (L): N 129.091 129.091 128.124 0.967 RESID 419 (L): HA 4.341 4.341 4.703 -0.362 RESID 419 (L): C 177.225 177.225 175.876 1.349 RESID 419 (L): CA 56.258 56.258 54.083 2.175 RESID 419 (L): CB 42.033 42.033 43.044 -1.011 RESID 419 (L): H 9.033 9.033 8.869 0.164 RESID 420 (Q): N 120.940 120.940 120.080 0.860 RESID 420 (Q): HA 5.014 5.014 5.016 -0.002 RESID 420 (Q): C 175.116 175.116 175.240 -0.124 RESID 420 (Q): CA 54.237 54.237 54.822 -0.584 RESID 420 (Q): CB 29.100 29.100 31.189 -2.089 RESID 420 (Q): H 8.241 8.241 8.585 -0.344 RESID 421 (I): N 126.540 126.540 123.600 2.940 RESID 421 (I): HA 5.344 5.344 5.390 -0.046 RESID 421 (I): C 173.854 173.854 175.246 -1.392 RESID 421 (I): CA 59.574 59.574 59.326 0.248 RESID 421 (I): CB 40.541 40.541 41.031 -0.489 RESID 421 (I): H 8.741 8.741 9.063 -0.322 RESID 422 (S): N 119.871 119.871 119.544 0.327 RESID 422 (S): HA 4.529 4.529 4.877 -0.348 RESID 422 (S): C 173.629 173.629 172.775 0.854 RESID 422 (S): CA 56.844 56.844 56.787 0.057 RESID 422 (S): CB 66.225 66.225 65.618 0.607 RESID 422 (S): H 9.059 9.059 9.220 -0.161 RESID 423 (Y): N 118.624 118.624 121.610 -2.986 RESID 423 (Y): HA 4.907 4.907 4.906 0.001 RESID 423 (Y): C 176.598 176.598 176.543 0.055 RESID 423 (Y): CA 59.203 59.203 59.195 0.008 RESID 423 (Y): CB 38.303 38.303 39.581 -1.278 RESID 423 (Y): H 8.199 8.199 8.834 -0.635 RESID 424 (A): N 124.195 124.195 129.429 -5.234 RESID 424 (A): HA 4.544 4.544 4.830 -0.286 RESID 424 (A): C 177.120 177.120 177.091 0.029 RESID 424 (A): CA 51.836 51.836 51.912 -0.076 RESID 424 (A): CB 20.106 20.106 19.352 0.754 RESID 424 (A): H 9.262 9.262 8.680 0.582 RESID 425 (R): N 122.152 122.152 126.351 -4.199 RESID 425 (R): HA 4.502 4.502 4.083 0.419 RESID 425 (R): C 174.676 174.676 176.558 -1.882 RESID 425 (R): CA 54.885 54.885 59.105 -4.220 RESID 425 (R): CB 32.669 32.669 30.843 1.826 RESID 425 (R): H 9.267 9.267 8.561 0.706 RESID 426 (R): N 126.084 126.084 120.905 5.179 RESID 426 (R): HA 4.658 4.658 4.369 0.289 RESID 426 (R): C 174.748 174.748 175.082 -0.334 RESID 426 (R): CA 55.370 55.370 54.042 1.327 RESID 426 (R): CB 31.433 31.433 28.110 3.322 RESID 426 (R): H 8.598 8.598 8.029 0.569 N HA C CA CB H RESID 329 (H): ----- 0.075 -1.225 0.860 0.256 ----- RESID 330 (I): 2.353 -0.143 0.949 0.500 -0.077 -0.351 RESID 331 (D): -0.442 -0.108 -0.569 -0.682 0.521 0.015 RESID 332 (E): 0.827 0.005 0.113 -0.156 1.026 0.224 RESID 333 (T): 0.610 -0.125 0.828 0.720 0.313 0.299 RESID 334 (A): 2.755 -0.208 1.547 0.952 0.372 0.566 RESID 335 (A): -0.011 -0.284 -0.072 0.316 -0.496 0.524 RESID 336 (K): -2.094 0.077 0.349 -0.759 -0.200 0.521 RESID 337 (F): 2.744 -0.058 -0.641 0.869 1.071 -0.095 RESID 338 (T): -7.992 -0.329 0.083 -0.711 -0.291 -0.340 RESID 339 (E): 2.482 -0.052 0.220 0.788 -0.493 -0.772 RESID 340 (G): 1.090 ----- -1.087 0.991 ----- 0.280 RESID 341 (V): -3.800 0.412 -0.200 -0.404 -0.759 -0.034 RESID 342 (N): 5.766 -0.023 ----- ----- 2.185 0.859 RESID 343 (P): ----- 0.140 0.115 -0.949 -0.174 ----- RESID 344 (G): -1.432 ----- 1.682 2.635 ----- 0.005 RESID 345 (G): 0.425 ----- -0.042 -0.041 ----- 0.816 RESID 346 (D): -3.532 0.116 -0.798 1.420 1.878 -0.207 RESID 347 (R): -0.824 -1.242 0.930 1.166 2.729 0.515 RESID 348 (N): 6.895 -0.022 -4.736 -0.983 -0.414 -0.974 RESID 349 (C): 2.696 -0.352 0.018 4.091 1.050 0.027 RESID 350 (F): -3.874 -0.032 -1.270 -0.111 -0.304 0.144 RESID 351 (I): 0.530 0.185 -1.044 -1.593 1.834 0.368 RESID 352 (Y): -0.996 -0.329 -0.823 ----- 0.359 0.152 RESID 353 (C): 0.942 0.140 -0.689 -0.549 -0.460 0.058 RESID 354 (S): 0.093 0.475 -0.205 0.231 1.839 0.225 RESID 355 (N): -5.702 0.033 0.627 -0.405 0.673 0.011 RESID 356 (L): -4.196 -0.177 ----- 0.049 -0.823 0.811 RESID 357 (P): ----- 0.297 ----- 0.556 -0.848 ----- RESID 358 (F): ----- 0.022 ----- 0.077 -0.812 0.890 RESID 359 (S): -1.369 -0.190 -0.401 -0.016 0.086 -0.189 RESID 360 (T): 1.267 -0.427 -0.951 1.481 -0.607 0.078 RESID 361 (A): 4.400 0.079 0.475 ----- 0.197 1.566 RESID 362 (R): 2.509 -0.219 0.994 1.314 -0.930 0.275 RESID 363 (S): -1.414 -0.154 1.693 1.489 -0.730 0.328 RESID 364 (D): -1.065 -0.106 1.063 0.971 -0.179 -0.454 RESID 365 (L): -2.728 0.029 1.267 -0.552 -0.515 0.368 RESID 366 (F): 3.368 -0.444 1.714 2.296 0.473 -0.822 RESID 367 (D): -0.312 -0.028 -1.250 -0.465 -0.715 -0.144 RESID 368 (L): 4.019 -0.232 -2.019 0.303 1.329 0.309 RESID 369 (F): -5.421 -0.349 0.636 -0.445 -1.544 0.094 RESID 370 (G): 4.285 ----- ----- 0.377 ----- -0.615 RESID 371 (P): ----- -0.322 0.431 1.582 0.459 ----- RESID 372 (I): -3.659 -0.452 -1.700 -0.584 -0.996 -1.175 RESID 373 (G): -1.468 ----- -1.342 -0.120 ----- -0.171 RESID 374 (K): -5.185 -0.316 1.318 2.483 0.025 -0.388 RESID 375 (I): 0.007 0.664 -0.430 -0.967 3.345 0.081 RESID 376 (N): -2.719 0.128 0.249 -1.115 0.121 0.108 RESID 377 (N): 0.705 -0.220 -0.675 0.102 3.333 -0.409 RESID 378 (A): 2.389 0.186 -0.536 0.647 -0.142 0.456 RESID 379 (E): -2.822 0.020 0.827 -1.236 0.162 -0.528 RESID 380 (L): -0.699 0.077 0.605 -0.040 -0.841 0.625 RESID 381 (K): 0.939 0.175 ----- -0.683 1.091 0.200 RESID 382 (P): ----- 0.440 -0.085 -0.471 0.205 ----- RESID 383 (Q): -1.999 0.199 ----- -0.449 0.047 0.546 RESID 384 (E): -4.301 0.022 ----- 0.206 0.614 -0.141 RESID 385 (N): 0.275 -0.125 1.169 0.170 -1.094 0.649 RESID 386 (G): -0.240 ----- 0.261 0.557 ----- 0.368 RESID 387 (Q): -0.578 0.144 ----- 0.178 -1.250 -0.022 RESID 388 (P): ----- 0.087 -0.524 0.184 -0.181 ----- RESID 389 (T): -6.777 -0.065 1.416 -0.057 1.925 -0.297 RESID 390 (G): 3.648 ----- -1.366 1.421 ----- 0.273 RESID 391 (V): -1.064 0.303 0.574 -0.889 -1.214 0.282 RESID 392 (A): -1.771 -0.131 -0.886 0.137 3.233 0.226 RESID 393 (V): -2.747 -0.174 -0.804 -0.666 -0.072 -0.770 RESID 394 (V): 1.915 -0.582 -1.626 0.338 -1.149 -0.423 RESID 395 (E): 4.773 -0.617 1.315 -0.883 -1.553 -0.024 RESID 396 (Y): 2.972 -0.270 -0.022 2.170 -2.987 -0.003 RESID 397 (E): -1.825 -0.012 -0.404 -0.125 -0.141 -0.854 RESID 398 (N): -0.133 0.116 0.234 -0.394 -0.517 1.502 RESID 399 (L): 4.728 -0.255 -0.791 0.251 0.673 -0.307 RESID 400 (V): -4.793 0.182 0.282 -1.516 0.267 -0.016 RESID 401 (D): 0.814 0.129 -0.945 -0.282 -0.902 -0.492 RESID 402 (A): 1.005 0.135 0.456 0.923 -0.466 -0.843 RESID 403 (D): -3.586 -0.127 1.174 -0.109 -0.654 0.023 RESID 404 (F): 0.727 0.218 -1.062 -1.617 -0.209 0.038 RESID 405 (C): 2.777 -0.211 -0.766 -0.859 0.082 0.593 RESID 406 (I): -1.114 -0.474 0.373 1.044 0.839 -0.067 RESID 407 (Q): -1.750 -0.141 0.642 0.773 0.785 -0.454 RESID 408 (K): -0.916 -0.138 0.739 -0.173 0.261 0.740 RESID 409 (L): -1.642 0.197 -0.106 -0.467 1.502 0.260 RESID 410 (N): -1.514 -0.128 2.516 2.575 1.176 -0.707 RESID 411 (N): 8.918 -0.123 1.311 1.596 -0.757 0.670 RESID 412 (Y): -2.624 -0.041 0.043 -1.429 2.029 -0.098 RESID 413 (N): -1.405 -0.462 -1.148 ----- -1.294 -0.458 RESID 414 (Y): 3.501 0.199 0.442 ----- -0.036 0.093 RESID 415 (G): -0.743 ----- -0.339 1.735 ----- 0.113 RESID 416 (G): -1.610 ----- -0.005 0.351 ----- -0.383 RESID 417 (C): 0.875 -0.355 -0.977 -0.386 0.741 -0.034 RESID 418 (S): 1.839 -0.509 1.283 -0.120 -1.445 0.113 RESID 419 (L): 0.967 -0.362 1.349 2.175 -1.011 0.164 RESID 420 (Q): 0.860 -0.002 -0.124 -0.584 -2.089 -0.344 RESID 421 (I): 2.940 -0.046 -1.392 0.248 -0.489 -0.322 RESID 422 (S): 0.327 -0.348 0.854 0.057 0.607 -0.161 RESID 423 (Y): -2.986 0.001 0.055 0.008 -1.278 -0.635 RESID 424 (A): -5.234 -0.286 0.029 -0.076 0.754 0.582 RESID 425 (R): -4.199 0.419 -1.882 -4.220 1.826 0.706 RESID 426 (R): 5.179 0.289 -0.334 1.327 3.322 0.569 DATA CS_STAT_INFO N RMS: 3.098 ppm Count: 91 Average Difference: 0.178 +/- 3.110 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 108 Average Difference: 0.021 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 89 Average Difference: 0.034 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 94 Average Difference: -0.196 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 90 Average Difference: -0.168 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 92 Average Difference: -0.052 +/- 0.505 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.531 -0.002 RESID 328 (S): CA 58.118 58.118 58.984 -0.866 RESID 328 (S): CB 64.117 64.117 63.408 0.709 RESID 329 (H): HA 4.654 4.654 4.652 0.002 RESID 329 (H): C 173.744 173.744 173.316 0.428 RESID 329 (H): CA 56.885 56.885 55.791 1.093 RESID 329 (H): CB 30.774 30.774 31.018 -0.244 RESID 330 (I): N 122.460 122.460 119.860 2.600 RESID 330 (I): HA 4.082 4.082 4.164 -0.082 RESID 330 (I): C 175.646 175.646 174.237 1.409 RESID 330 (I): CA 61.398 61.398 61.080 0.318 RESID 330 (I): CB 38.970 38.970 38.405 0.565 RESID 330 (I): H 8.061 8.061 8.533 -0.472 RESID 331 (D): N 124.249 124.249 122.099 2.150 RESID 331 (D): HA 4.660 4.660 4.809 -0.149 RESID 331 (D): C 176.442 176.442 177.410 -0.968 RESID 331 (D): CA 54.302 54.302 55.864 -1.562 RESID 331 (D): CB 41.269 41.269 42.137 -0.868 RESID 331 (D): H 8.410 8.410 8.858 -0.448 RESID 332 (E): N 123.804 123.804 121.462 2.342 RESID 332 (E): HA 4.228 4.228 4.122 0.106 RESID 332 (E): C 177.825 177.825 178.272 -0.447 RESID 332 (E): CA 58.320 58.320 59.534 -1.214 RESID 332 (E): CB 30.092 30.092 29.523 0.569 RESID 332 (E): H 8.545 8.545 8.061 0.484 RESID 333 (T): N 116.117 116.117 115.938 0.179 RESID 333 (T): HA 4.011 4.011 4.149 -0.138 RESID 333 (T): C 176.332 176.332 175.596 0.736 RESID 333 (T): CA 65.479 65.479 65.959 -0.480 RESID 333 (T): CB 68.808 68.808 68.246 0.562 RESID 333 (T): H 8.226 8.226 8.382 -0.156 RESID 334 (A): N 125.189 125.189 122.676 2.513 RESID 334 (A): HA 3.999 3.999 4.212 -0.213 RESID 334 (A): C 180.271 180.271 178.697 1.574 RESID 334 (A): CA 55.469 55.469 54.555 0.914 RESID 334 (A): CB 18.601 18.601 18.060 0.541 RESID 334 (A): H 8.273 8.273 7.732 0.541 RESID 335 (A): N 121.487 121.487 121.372 0.115 RESID 335 (A): HA 3.902 3.902 4.204 -0.302 RESID 335 (A): C 179.157 179.157 179.485 -0.328 RESID 335 (A): CA 55.039 55.039 54.780 0.259 RESID 335 (A): CB 18.180 18.180 18.705 -0.525 RESID 335 (A): H 8.369 8.369 8.135 0.234 RESID 336 (K): N 116.913 116.913 118.987 -2.074 RESID 336 (K): HA 4.131 4.131 4.071 0.060 RESID 336 (K): C 178.777 178.777 178.531 0.246 RESID 336 (K): CA 58.398 58.398 59.138 -0.740 RESID 336 (K): CB 32.169 32.169 32.269 -0.100 RESID 336 (K): H 8.035 8.035 7.599 0.436 RESID 337 (F): N 118.691 118.691 115.746 2.945 RESID 337 (F): HA 4.337 4.337 4.386 -0.049 RESID 337 (F): C 175.524 175.524 176.201 -0.677 RESID 337 (F): CA 60.902 60.902 59.870 1.032 RESID 337 (F): CB 40.583 40.583 39.510 1.073 RESID 337 (F): H 8.163 8.163 8.338 -0.175 RESID 338 (T): N 100.949 100.949 108.422 -7.473 RESID 338 (T): HA 4.053 4.053 4.390 -0.337 RESID 338 (T): C 174.723 174.723 174.673 0.050 RESID 338 (T): CA 61.710 61.710 62.199 -0.489 RESID 338 (T): CB 70.426 70.426 70.445 -0.019 RESID 338 (T): H 7.441 7.441 7.760 -0.319 RESID 339 (E): N 125.851 125.851 123.367 2.484 RESID 339 (E): HA 4.125 4.125 4.239 -0.114 RESID 339 (E): C 177.485 177.485 177.473 0.012 RESID 339 (E): CA 58.023 58.023 56.937 1.086 RESID 339 (E): CB 29.486 29.486 29.990 -0.504 RESID 339 (E): H 7.454 7.454 8.207 -0.753 RESID 340 (G): N 114.957 114.957 113.703 1.254 RESID 340 (G): C 173.236 173.236 174.257 -1.021 RESID 340 (G): CA 46.021 46.021 45.120 0.901 RESID 340 (G): H 9.007 9.007 8.650 0.357 RESID 341 (V): N 117.477 117.477 121.806 -4.329 RESID 341 (V): HA 4.436 4.436 4.065 0.371 RESID 341 (V): C 174.547 174.547 174.672 -0.125 RESID 341 (V): CA 62.563 62.563 62.439 0.124 RESID 341 (V): CB 31.667 31.667 32.448 -0.781 RESID 341 (V): H 7.237 7.237 7.297 -0.060 RESID 342 (N): N 127.142 127.142 121.025 6.117 RESID 342 (N): HA 4.854 4.854 4.805 0.049 RESID 342 (N): CB 42.265 42.265 40.220 2.045 RESID 342 (N): H 8.774 8.774 8.042 0.732 RESID 343 (P): HA 3.986 3.986 3.880 0.106 RESID 343 (P): C 177.433 177.433 177.219 0.214 RESID 343 (P): CA 61.945 61.945 62.459 -0.513 RESID 343 (P): CB 31.810 31.810 31.916 -0.106 RESID 344 (G): N 104.635 104.635 109.787 -5.152 RESID 344 (G): C 176.810 176.810 174.284 2.526 RESID 344 (G): CA 47.617 47.617 45.361 2.256 RESID 344 (G): H 8.084 8.084 8.046 0.038 RESID 345 (G): N 108.317 108.317 111.628 -3.311 RESID 345 (G): C 173.452 173.452 173.022 0.430 RESID 345 (G): CA 44.413 44.413 45.008 -0.595 RESID 345 (G): H 8.933 8.933 8.339 0.594 RESID 346 (D): N 118.647 118.647 116.722 1.925 RESID 346 (D): HA 4.635 4.635 4.557 0.078 RESID 346 (D): C 174.546 174.546 174.432 0.114 RESID 346 (D): CA 53.301 53.301 53.069 0.232 RESID 346 (D): CB 42.015 42.015 42.091 -0.076 RESID 346 (D): H 8.233 8.233 7.675 0.558 RESID 347 (R): N 120.155 120.155 120.029 0.126 RESID 347 (R): HA 1.291 1.291 3.129 -1.838 RESID 347 (R): C 175.352 175.352 175.008 0.344 RESID 347 (R): CA 57.308 57.308 56.519 0.789 RESID 347 (R): CB 30.369 30.369 28.753 1.616 RESID 347 (R): H 7.957 7.957 8.337 -0.380 RESID 348 (N): N 122.972 122.972 120.556 2.416 RESID 348 (N): HA 4.597 4.597 4.594 0.003 RESID 348 (N): C 170.699 170.699 174.421 -3.722 RESID 348 (N): CA 53.554 53.554 52.298 1.256 RESID 348 (N): CB 38.940 38.940 40.540 -1.600 RESID 348 (N): H 7.257 7.257 7.653 -0.396 RESID 349 (C): N 113.504 113.504 117.888 -4.384 RESID 349 (C): HA 4.193 4.193 4.930 -0.737 RESID 349 (C): C 173.282 173.282 173.903 -0.621 RESID 349 (C): CA 63.320 63.320 58.076 5.244 RESID 349 (C): CB 28.119 28.119 27.586 0.533 RESID 349 (C): H 8.547 8.547 8.622 -0.075 RESID 350 (F): N 117.559 117.559 121.606 -4.047 RESID 350 (F): HA 5.248 5.248 5.346 -0.097 RESID 350 (F): C 174.684 174.684 175.694 -1.010 RESID 350 (F): CA 57.124 57.124 57.701 -0.577 RESID 350 (F): CB 40.153 40.153 40.837 -0.684 RESID 350 (F): H 8.412 8.412 8.948 -0.536 RESID 351 (I): N 121.862 121.862 121.489 0.373 RESID 351 (I): HA 4.877 4.877 4.755 0.122 RESID 351 (I): C 173.775 173.775 174.856 -1.081 RESID 351 (I): CA 56.862 56.862 58.419 -1.557 RESID 351 (I): CB 40.043 40.043 38.517 1.526 RESID 351 (I): H 9.703 9.703 9.364 0.339 RESID 352 (Y): N 127.422 127.422 129.257 -1.835 RESID 352 (Y): HA 4.729 4.729 5.072 -0.343 RESID 352 (Y): C 173.208 173.208 173.750 -0.542 RESID 352 (Y): CB 41.940 41.940 41.385 0.555 RESID 352 (Y): H 9.395 9.395 9.186 0.209 RESID 353 (C): N 128.796 128.796 128.124 0.672 RESID 353 (C): HA 5.634 5.634 5.476 0.158 RESID 353 (C): C 172.038 172.038 172.565 -0.527 RESID 353 (C): CA 55.862 55.862 56.108 -0.246 RESID 353 (C): CB 29.687 29.687 30.695 -1.008 RESID 353 (C): H 8.709 8.709 8.594 0.115 RESID 354 (S): N 122.219 122.219 122.799 -0.580 RESID 354 (S): HA 5.574 5.574 5.086 0.488 RESID 354 (S): C 173.380 173.380 174.203 -0.823 RESID 354 (S): CA 56.788 56.788 56.949 -0.161 RESID 354 (S): CB 67.119 67.119 66.172 0.947 RESID 354 (S): H 9.462 9.462 9.225 0.237 RESID 355 (N): N 114.875 114.875 117.766 -2.891 RESID 355 (N): HA 4.376 4.376 4.313 0.063 RESID 355 (N): C 174.593 174.593 174.082 0.511 RESID 355 (N): CA 53.733 53.733 54.269 -0.536 RESID 355 (N): CB 38.325 38.325 37.831 0.494 RESID 355 (N): H 8.566 8.566 8.613 -0.047 RESID 356 (L): N 115.330 115.330 119.590 -4.260 RESID 356 (L): HA 4.252 4.252 4.463 -0.211 RESID 356 (L): CA 54.227 54.227 54.214 0.013 RESID 356 (L): CB 40.986 40.986 41.739 -0.753 RESID 356 (L): H 8.783 8.783 7.803 0.980 RESID 357 (P): HA 4.462 4.462 4.166 0.296 RESID 357 (P): CA 62.861 62.861 62.344 0.517 RESID 357 (P): CB 31.705 31.705 32.605 -0.900 RESID 358 (F): HA 4.477 4.477 4.502 -0.025 RESID 358 (F): CA 58.773 58.773 58.573 0.200 RESID 358 (F): CB 37.249 37.249 38.065 -0.816 RESID 358 (F): H 9.179 9.179 8.217 0.962 RESID 359 (S): N 112.113 112.113 114.320 -2.207 RESID 359 (S): HA 4.322 4.322 4.481 -0.159 RESID 359 (S): C 174.469 174.469 174.773 -0.304 RESID 359 (S): CA 58.445 58.445 58.708 -0.263 RESID 359 (S): CB 63.157 63.157 63.172 -0.015 RESID 359 (S): H 7.886 7.886 8.137 -0.251 RESID 360 (T): N 120.161 120.161 117.888 2.273 RESID 360 (T): HA 3.985 3.985 4.406 -0.421 RESID 360 (T): C 172.629 172.629 173.423 -0.794 RESID 360 (T): CA 65.828 65.828 64.001 1.827 RESID 360 (T): CB 69.263 69.263 69.773 -0.510 RESID 360 (T): H 7.578 7.578 7.424 0.154 RESID 361 (A): N 131.908 131.908 127.073 4.835 RESID 361 (A): HA 4.858 4.858 4.755 0.103 RESID 361 (A): C 178.432 178.432 177.913 0.519 RESID 361 (A): CB 21.595 21.595 21.352 0.243 RESID 361 (A): H 9.728 9.728 8.131 1.597 RESID 362 (R): N 123.089 123.089 120.617 2.472 RESID 362 (R): HA 3.742 3.742 3.915 -0.173 RESID 362 (R): C 178.911 178.911 177.831 1.080 RESID 362 (R): CA 61.052 61.052 59.707 1.345 RESID 362 (R): CB 29.222 29.222 30.112 -0.890 RESID 362 (R): H 9.146 9.146 8.850 0.296 RESID 363 (S): N 110.693 110.693 112.038 -1.345 RESID 363 (S): HA 4.245 4.245 4.398 -0.153 RESID 363 (S): C 177.428 177.428 175.740 1.688 RESID 363 (S): CA 61.746 61.746 60.209 1.537 RESID 363 (S): CB 61.841 61.841 62.505 -0.664 RESID 363 (S): H 8.542 8.542 8.199 0.343 RESID 364 (D): N 120.802 120.802 121.887 -1.085 RESID 364 (D): HA 4.506 4.506 4.593 -0.087 RESID 364 (D): C 178.851 178.851 177.825 1.026 RESID 364 (D): CA 57.314 57.314 56.283 1.031 RESID 364 (D): CB 41.201 41.201 41.334 -0.133 RESID 364 (D): H 7.324 7.324 7.776 -0.452 RESID 365 (L): N 116.278 116.278 119.397 -3.119 RESID 365 (L): HA 3.986 3.986 3.819 0.167 RESID 365 (L): C 179.427 179.427 178.319 1.108 RESID 365 (L): CA 57.272 57.272 57.742 -0.470 RESID 365 (L): CB 41.145 41.145 41.592 -0.447 RESID 365 (L): H 7.860 7.860 7.490 0.370 RESID 366 (F): N 117.171 117.171 114.131 3.040 RESID 366 (F): HA 3.865 3.865 4.221 -0.356 RESID 366 (F): C 178.806 178.806 177.320 1.486 RESID 366 (F): CA 62.476 62.476 60.730 1.746 RESID 366 (F): CB 38.288 38.288 37.822 0.466 RESID 366 (F): H 7.327 7.327 8.430 -1.103 RESID 367 (D): N 120.564 120.564 119.342 1.222 RESID 367 (D): HA 4.480 4.480 4.548 -0.068 RESID 367 (D): C 176.534 176.534 177.509 -0.975 RESID 367 (D): CA 57.056 57.056 57.234 -0.178 RESID 367 (D): CB 40.638 40.638 41.523 -0.885 RESID 367 (D): H 7.445 7.445 7.633 -0.188 RESID 368 (L): N 119.432 119.432 114.029 5.403 RESID 368 (L): HA 4.025 4.025 4.478 -0.453 RESID 368 (L): C 176.145 176.145 177.466 -1.321 RESID 368 (L): CA 56.873 56.873 55.398 1.474 RESID 368 (L): CB 43.319 43.319 42.570 0.749 RESID 368 (L): H 7.606 7.606 7.537 0.069 RESID 369 (F): N 112.071 112.071 118.670 -6.599 RESID 369 (F): HA 4.232 4.232 4.640 -0.408 RESID 369 (F): C 178.931 178.931 178.351 0.580 RESID 369 (F): CA 59.997 59.997 59.857 0.140 RESID 369 (F): CB 38.252 38.252 39.515 -1.263 RESID 369 (F): H 8.345 8.345 8.642 -0.297 RESID 370 (G): N 112.888 112.888 107.996 4.892 RESID 370 (G): CA 47.798 47.798 47.351 0.447 RESID 370 (G): H 7.930 7.930 8.462 -0.532 RESID 371 (P): HA 4.303 4.303 4.601 -0.298 RESID 371 (P): C 177.165 177.165 176.714 0.451 RESID 371 (P): CA 64.983 64.983 63.441 1.542 RESID 371 (P): CB 31.938 31.938 31.597 0.341 RESID 372 (I): N 114.504 114.504 117.829 -3.325 RESID 372 (I): HA 3.768 3.768 4.092 -0.324 RESID 372 (I): C 175.350 175.350 176.669 -1.319 RESID 372 (I): CA 61.367 61.367 61.684 -0.318 RESID 372 (I): CB 37.369 37.369 38.306 -0.937 RESID 372 (I): H 6.958 6.958 7.899 -0.942 RESID 373 (G): N 104.318 104.318 105.836 -1.518 RESID 373 (G): C 170.883 170.883 172.175 -1.292 RESID 373 (G): CA 44.944 44.944 45.025 -0.081 RESID 373 (G): H 7.378 7.378 7.508 -0.130 RESID 374 (K): N 117.509 117.509 122.799 -5.290 RESID 374 (K): HA 4.189 4.189 4.568 -0.379 RESID 374 (K): C 176.856 176.856 175.544 1.312 RESID 374 (K): CA 58.072 58.072 55.679 2.393 RESID 374 (K): CB 32.810 32.810 32.813 -0.003 RESID 374 (K): H 8.142 8.142 8.385 -0.243 RESID 375 (I): N 128.142 128.142 127.848 0.294 RESID 375 (I): HA 4.034 4.034 3.586 0.448 RESID 375 (I): C 176.114 176.114 176.158 -0.044 RESID 375 (I): CA 60.410 60.410 61.449 -1.039 RESID 375 (I): CB 40.568 40.568 37.899 2.669 RESID 375 (I): H 8.618 8.618 8.657 -0.039 RESID 376 (N): N 125.368 125.368 128.104 -2.736 RESID 376 (N): HA 4.741 4.741 4.620 0.121 RESID 376 (N): C 175.240 175.240 175.217 0.023 RESID 376 (N): CA 53.588 53.588 54.961 -1.373 RESID 376 (N): CB 39.260 39.260 39.662 -0.402 RESID 376 (N): H 8.887 8.887 8.703 0.184 RESID 377 (N): N 115.475 115.475 115.444 0.031 RESID 377 (N): HA 4.583 4.583 4.890 -0.307 RESID 377 (N): C 171.812 171.812 172.451 -0.639 RESID 377 (N): CA 52.860 52.860 52.933 -0.073 RESID 377 (N): CB 45.153 45.153 42.338 2.815 RESID 377 (N): H 7.318 7.318 8.021 -0.703 RESID 378 (A): N 123.304 123.304 120.959 2.345 RESID 378 (A): HA 4.936 4.936 4.727 0.209 RESID 378 (A): C 174.171 174.171 174.666 -0.495 RESID 378 (A): CA 52.279 52.279 51.679 0.600 RESID 378 (A): CB 21.364 21.364 21.463 -0.099 RESID 378 (A): H 8.599 8.599 8.204 0.395 RESID 379 (E): N 115.865 115.865 118.457 -2.592 RESID 379 (E): HA 4.703 4.703 4.667 0.036 RESID 379 (E): C 175.279 175.279 174.327 0.952 RESID 379 (E): CA 53.706 53.706 54.874 -1.168 RESID 379 (E): CB 34.662 34.662 34.542 0.120 RESID 379 (E): H 8.281 8.281 8.696 -0.415 RESID 380 (L): N 121.221 121.221 121.273 -0.052 RESID 380 (L): HA 4.740 4.740 4.741 -0.001 RESID 380 (L): C 177.196 177.196 176.519 0.677 RESID 380 (L): CA 53.694 53.694 53.290 0.404 RESID 380 (L): CB 42.181 42.181 43.468 -1.287 RESID 380 (L): H 9.226 9.226 8.518 0.708 RESID 381 (K): N 125.411 125.411 124.387 1.024 RESID 381 (K): HA 4.661 4.661 4.465 0.196 RESID 381 (K): CA 53.835 53.835 54.533 -0.698 RESID 381 (K): CB 34.425 34.425 33.289 1.136 RESID 381 (K): H 8.666 8.666 8.416 0.250 RESID 382 (P): HA 4.892 4.892 4.348 0.544 RESID 382 (P): C 175.862 175.862 175.741 0.121 RESID 382 (P): CA 62.380 62.380 62.897 -0.517 RESID 382 (P): CB 33.002 33.002 32.335 0.667 RESID 383 (Q): N 116.126 116.126 118.075 -1.949 RESID 383 (Q): HA 4.674 4.674 4.476 0.198 RESID 383 (Q): CA 55.004 55.004 55.516 -0.512 RESID 383 (Q): CB 31.028 31.028 30.965 0.063 RESID 383 (Q): H 8.730 8.730 8.199 0.531 RESID 384 (E): N 122.808 122.808 126.607 -3.799 RESID 384 (E): HA 4.094 4.094 4.057 0.037 RESID 384 (E): CA 59.023 59.023 58.921 0.102 RESID 384 (E): CB 30.110 30.110 29.518 0.592 RESID 384 (E): H 8.775 8.775 9.102 -0.327 RESID 385 (N): N 116.384 116.384 115.880 0.504 RESID 385 (N): HA 4.521 4.521 4.600 -0.079 RESID 385 (N): C 176.919 176.919 176.223 0.696 RESID 385 (N): CA 53.173 53.173 53.228 -0.055 RESID 385 (N): CB 37.502 37.502 38.118 -0.616 RESID 385 (N): H 8.669 8.669 8.115 0.554 RESID 386 (G): N 106.569 106.569 107.436 -0.867 RESID 386 (G): C 174.412 174.412 173.979 0.433 RESID 386 (G): CA 45.845 45.845 45.316 0.529 RESID 386 (G): H 8.202 8.202 8.022 0.180 RESID 387 (Q): N 120.270 120.270 120.236 0.034 RESID 387 (Q): HA 4.590 4.590 4.580 0.010 RESID 387 (Q): CA 53.497 53.497 52.698 0.799 RESID 387 (Q): CB 27.754 27.754 29.247 -1.493 RESID 387 (Q): H 7.998 7.998 7.962 0.036 RESID 388 (P): HA 4.526 4.526 4.444 0.082 RESID 388 (P): C 176.554 176.554 176.948 -0.394 RESID 388 (P): CA 63.055 63.055 62.810 0.245 RESID 388 (P): CB 32.368 32.368 32.606 -0.238 RESID 389 (T): N 108.985 108.985 114.990 -6.005 RESID 389 (T): HA 4.292 4.292 4.406 -0.114 RESID 389 (T): C 177.599 177.599 176.075 1.524 RESID 389 (T): CA 61.723 61.723 61.502 0.221 RESID 389 (T): CB 71.140 71.140 69.358 1.782 RESID 389 (T): H 8.449 8.449 8.748 -0.299 RESID 390 (G): N 113.310 113.310 109.697 3.613 RESID 390 (G): C 172.086 172.086 173.445 -1.359 RESID 390 (G): CA 46.834 46.834 45.383 1.451 RESID 390 (G): H 9.049 9.049 8.751 0.298 RESID 391 (V): N 119.036 119.036 119.852 -0.816 RESID 391 (V): HA 5.171 5.171 4.787 0.384 RESID 391 (V): C 174.787 174.787 174.141 0.646 RESID 391 (V): CA 60.070 60.070 61.003 -0.933 RESID 391 (V): CB 34.197 34.197 35.607 -1.410 RESID 391 (V): H 7.809 7.809 7.423 0.386 RESID 392 (A): N 126.730 126.730 128.552 -1.822 RESID 392 (A): HA 5.112 5.112 5.236 -0.124 RESID 392 (A): C 174.237 174.237 175.140 -0.903 RESID 392 (A): CA 49.720 49.720 49.499 0.221 RESID 392 (A): CB 25.613 25.613 22.249 3.364 RESID 392 (A): H 9.107 9.107 8.922 0.185 RESID 393 (V): N 117.635 117.635 119.868 -2.233 RESID 393 (V): HA 4.950 4.950 5.206 -0.256 RESID 393 (V): C 174.280 174.280 174.952 -0.672 RESID 393 (V): CA 60.457 60.457 60.871 -0.414 RESID 393 (V): CB 34.420 34.420 35.545 -1.125 RESID 393 (V): H 8.300 8.300 9.035 -0.735 RESID 394 (V): N 126.499 126.499 123.823 2.676 RESID 394 (V): HA 4.213 4.213 4.798 -0.585 RESID 394 (V): C 172.839 172.839 174.247 -1.408 RESID 394 (V): CA 60.812 60.812 60.907 -0.095 RESID 394 (V): CB 34.885 34.885 36.407 -1.522 RESID 394 (V): H 8.745 8.745 9.197 -0.452 RESID 395 (E): N 127.182 127.182 123.383 3.799 RESID 395 (E): HA 4.341 4.341 5.012 -0.671 RESID 395 (E): C 175.731 175.731 174.672 1.059 RESID 395 (E): CA 53.829 53.829 54.600 -0.771 RESID 395 (E): CB 32.740 32.740 33.639 -0.899 RESID 395 (E): H 8.859 8.859 9.012 -0.153 RESID 396 (Y): N 128.326 128.326 125.954 2.372 RESID 396 (Y): HA 4.678 4.678 4.750 -0.072 RESID 396 (Y): C 175.308 175.308 176.018 -0.710 RESID 396 (Y): CA 59.814 59.814 58.398 1.416 RESID 396 (Y): CB 39.262 39.262 41.074 -1.812 RESID 396 (Y): H 8.447 8.447 8.716 -0.269 RESID 397 (E): N 120.666 120.666 120.234 0.432 RESID 397 (E): HA 4.092 4.092 4.150 -0.058 RESID 397 (E): C 175.741 175.741 175.595 0.146 RESID 397 (E): CA 58.906 58.906 58.252 0.654 RESID 397 (E): CB 30.293 30.293 30.494 -0.201 RESID 397 (E): H 7.903 7.903 8.814 -0.911 RESID 398 (N): N 115.019 115.019 115.692 -0.673 RESID 398 (N): HA 5.046 5.046 4.922 0.124 RESID 398 (N): C 175.515 175.515 175.258 0.257 RESID 398 (N): CA 51.740 51.740 52.373 -0.632 RESID 398 (N): CB 40.642 40.642 41.370 -0.729 RESID 398 (N): H 9.397 9.397 7.953 1.444 RESID 399 (L): N 128.010 128.010 123.154 4.856 RESID 399 (L): HA 4.044 4.044 4.286 -0.242 RESID 399 (L): C 177.676 177.676 178.560 -0.884 RESID 399 (L): CA 58.347 58.347 58.246 0.101 RESID 399 (L): CB 42.456 42.456 41.876 0.580 RESID 399 (L): H 8.654 8.654 8.915 -0.261 RESID 400 (V): N 110.788 110.788 115.499 -4.711 RESID 400 (V): HA 4.054 4.054 3.841 0.213 RESID 400 (V): C 177.821 177.821 177.442 0.379 RESID 400 (V): CA 64.440 64.440 65.948 -1.508 RESID 400 (V): CB 31.257 31.257 30.942 0.315 RESID 400 (V): H 7.925 7.925 7.964 -0.039 RESID 401 (D): N 122.075 122.075 120.859 1.216 RESID 401 (D): HA 4.432 4.432 4.351 0.081 RESID 401 (D): C 176.801 176.801 177.612 -0.811 RESID 401 (D): CA 56.569 56.569 56.460 0.109 RESID 401 (D): CB 39.589 39.589 40.572 -0.983 RESID 401 (D): H 7.163 7.163 7.568 -0.405 RESID 402 (A): N 123.673 123.673 123.057 0.616 RESID 402 (A): HA 3.680 3.680 3.321 0.359 RESID 402 (A): C 179.290 179.290 178.751 0.539 RESID 402 (A): CA 55.829 55.829 55.244 0.585 RESID 402 (A): CB 18.024 18.024 18.537 -0.513 RESID 402 (A): H 7.040 7.040 7.850 -0.810 RESID 403 (D): N 115.375 115.375 118.938 -3.563 RESID 403 (D): HA 4.264 4.264 4.355 -0.091 RESID 403 (D): C 179.556 179.556 178.379 1.177 RESID 403 (D): CA 57.170 57.170 57.345 -0.175 RESID 403 (D): CB 40.371 40.371 41.001 -0.630 RESID 403 (D): H 8.143 8.143 8.005 0.138 RESID 404 (F): N 120.618 120.618 119.423 1.195 RESID 404 (F): HA 4.352 4.352 4.107 0.245 RESID 404 (F): C 176.521 176.521 177.496 -0.975 RESID 404 (F): CA 60.078 60.078 61.759 -1.681 RESID 404 (F): CB 38.732 38.732 39.008 -0.276 RESID 404 (F): H 7.969 7.969 7.931 0.038 RESID 405 (C): N 120.485 120.485 118.657 1.828 RESID 405 (C): HA 3.716 3.716 3.886 -0.170 RESID 405 (C): C 176.162 176.162 176.197 -0.035 RESID 405 (C): CA 63.307 63.307 63.236 0.071 RESID 405 (C): CB 26.159 26.159 26.782 -0.623 RESID 405 (C): H 8.469 8.469 7.741 0.728 RESID 406 (I): N 116.809 116.809 118.997 -2.188 RESID 406 (I): HA 3.320 3.320 3.689 -0.369 RESID 406 (I): C 178.177 178.177 177.681 0.496 RESID 406 (I): CA 65.410 65.410 64.508 0.902 RESID 406 (I): CB 38.091 38.091 37.333 0.758 RESID 406 (I): H 7.326 7.326 7.398 -0.072 RESID 407 (Q): N 116.691 116.691 117.971 -1.280 RESID 407 (Q): HA 3.932 3.932 4.091 -0.159 RESID 407 (Q): C 178.126 178.126 177.526 0.600 RESID 407 (Q): CA 58.698 58.698 57.892 0.805 RESID 407 (Q): CB 28.988 28.988 28.269 0.719 RESID 407 (Q): H 7.372 7.372 7.815 -0.443 RESID 408 (K): N 116.463 116.463 117.064 -0.601 RESID 408 (K): HA 4.103 4.103 4.154 -0.051 RESID 408 (K): C 178.435 178.435 177.807 0.628 RESID 408 (K): CA 57.639 57.639 58.629 -0.990 RESID 408 (K): CB 33.506 33.506 33.331 0.175 RESID 408 (K): H 8.554 8.554 7.988 0.566 RESID 409 (L): N 114.998 114.998 116.682 -1.684 RESID 409 (L): HA 4.525 4.525 4.305 0.220 RESID 409 (L): C 177.486 177.486 177.544 -0.058 RESID 409 (L): CA 54.712 54.712 55.261 -0.549 RESID 409 (L): CB 43.404 43.404 41.822 1.582 RESID 409 (L): H 8.490 8.490 8.149 0.341 RESID 410 (N): N 118.029 118.029 116.883 1.146 RESID 410 (N): HA 4.506 4.506 4.601 -0.095 RESID 410 (N): C 177.314 177.314 174.615 2.699 RESID 410 (N): CA 56.026 56.026 53.553 2.473 RESID 410 (N): CB 38.405 38.405 37.580 0.825 RESID 410 (N): H 7.682 7.682 8.550 -0.868 RESID 411 (N): N 122.018 122.018 113.392 8.626 RESID 411 (N): HA 4.445 4.445 4.625 -0.180 RESID 411 (N): C 175.464 175.464 173.863 1.601 RESID 411 (N): CA 55.517 55.517 53.016 2.501 RESID 411 (N): CB 37.801 37.801 38.979 -1.178 RESID 411 (N): H 9.100 9.100 8.071 1.029 RESID 412 (Y): N 122.658 122.658 123.378 -0.720 RESID 412 (Y): HA 4.299 4.299 4.534 -0.235 RESID 412 (Y): C 174.194 174.194 173.956 0.238 RESID 412 (Y): CA 58.425 58.425 58.546 -0.121 RESID 412 (Y): CB 40.700 40.700 39.240 1.460 RESID 412 (Y): H 8.023 8.023 8.007 0.016 RESID 413 (N): N 125.649 125.649 126.881 -1.232 RESID 413 (N): HA 4.768 4.768 4.893 -0.125 RESID 413 (N): C 172.571 172.571 173.415 -0.844 RESID 413 (N): CB 38.305 38.305 39.900 -1.595 RESID 413 (N): H 7.752 7.752 8.443 -0.691 RESID 414 (Y): N 129.272 129.272 127.581 1.691 RESID 414 (Y): HA 4.748 4.748 4.487 0.261 RESID 414 (Y): C 175.108 175.108 175.077 0.031 RESID 414 (Y): CB 40.837 40.837 41.012 -0.175 RESID 414 (Y): H 8.886 8.886 8.908 -0.022 RESID 415 (G): N 115.011 115.011 115.117 -0.106 RESID 415 (G): C 175.043 175.043 175.074 -0.031 RESID 415 (G): CA 46.805 46.805 45.239 1.566 RESID 415 (G): H 8.537 8.537 8.550 -0.013 RESID 416 (G): N 104.798 104.798 107.897 -3.099 RESID 416 (G): C 174.338 174.338 174.787 -0.449 RESID 416 (G): CA 45.058 45.058 44.662 0.396 RESID 416 (G): H 7.790 7.790 8.029 -0.239 RESID 417 (C): N 120.490 120.490 121.338 -0.848 RESID 417 (C): HA 4.484 4.484 4.521 -0.037 RESID 417 (C): C 173.147 173.147 174.508 -1.361 RESID 417 (C): CA 58.131 58.131 58.226 -0.095 RESID 417 (C): CB 30.636 30.636 29.313 1.323 RESID 417 (C): H 7.554 7.554 7.634 -0.080 RESID 418 (S): N 117.407 117.407 120.566 -3.159 RESID 418 (S): HA 4.653 4.653 4.824 -0.171 RESID 418 (S): C 175.139 175.139 174.306 0.833 RESID 418 (S): CA 57.067 57.067 57.758 -0.690 RESID 418 (S): CB 62.571 62.571 63.629 -1.058 RESID 418 (S): H 8.395 8.395 8.613 -0.218 RESID 419 (L): N 129.091 129.091 128.289 0.802 RESID 419 (L): HA 4.341 4.341 4.673 -0.332 RESID 419 (L): C 177.225 177.225 176.239 0.986 RESID 419 (L): CA 56.258 56.258 54.295 1.963 RESID 419 (L): CB 42.033 42.033 43.083 -1.050 RESID 419 (L): H 9.033 9.033 8.791 0.242 RESID 420 (Q): N 120.940 120.940 119.983 0.957 RESID 420 (Q): HA 5.014 5.014 5.093 -0.079 RESID 420 (Q): C 175.116 175.116 175.335 -0.219 RESID 420 (Q): CA 54.237 54.237 54.605 -0.368 RESID 420 (Q): CB 29.100 29.100 31.678 -2.578 RESID 420 (Q): H 8.241 8.241 8.560 -0.319 RESID 421 (I): N 126.540 126.540 124.799 1.741 RESID 421 (I): HA 5.344 5.344 5.324 0.020 RESID 421 (I): C 173.854 173.854 175.184 -1.330 RESID 421 (I): CA 59.574 59.574 59.188 0.386 RESID 421 (I): CB 40.541 40.541 40.813 -0.272 RESID 421 (I): H 8.741 8.741 9.285 -0.544 RESID 422 (S): N 119.871 119.871 120.050 -0.179 RESID 422 (S): HA 4.529 4.529 4.689 -0.160 RESID 422 (S): C 173.629 173.629 172.423 1.206 RESID 422 (S): CA 56.844 56.844 57.051 -0.207 RESID 422 (S): CB 66.225 66.225 65.681 0.544 RESID 422 (S): H 9.059 9.059 9.198 -0.139 RESID 423 (Y): N 118.624 118.624 121.714 -3.090 RESID 423 (Y): HA 4.907 4.907 4.823 0.084 RESID 423 (Y): C 176.598 176.598 176.416 0.182 RESID 423 (Y): CA 59.203 59.203 58.763 0.440 RESID 423 (Y): CB 38.303 38.303 38.418 -0.115 RESID 423 (Y): H 8.199 8.199 8.686 -0.487 RESID 424 (A): N 124.195 124.195 130.047 -5.852 RESID 424 (A): HA 4.544 4.544 4.381 0.163 RESID 424 (A): C 177.120 177.120 177.380 -0.260 RESID 424 (A): CA 51.836 51.836 53.233 -1.397 RESID 424 (A): CB 20.106 20.106 19.238 0.868 RESID 424 (A): H 9.262 9.262 8.328 0.934 RESID 425 (R): N 122.152 122.152 125.911 -3.759 RESID 425 (R): HA 4.502 4.502 4.135 0.367 RESID 425 (R): C 174.676 174.676 176.466 -1.790 RESID 425 (R): CA 54.885 54.885 58.517 -3.632 RESID 425 (R): CB 32.669 32.669 30.881 1.788 RESID 425 (R): H 9.267 9.267 8.588 0.679 RESID 426 (R): N 126.084 126.084 120.665 5.419 RESID 426 (R): HA 4.658 4.658 4.501 0.157 RESID 426 (R): C 174.748 174.748 174.608 0.140 RESID 426 (R): CA 55.370 55.370 54.164 1.206 RESID 426 (R): CB 31.433 31.433 29.255 2.178 RESID 426 (R): H 8.598 8.598 8.088 0.510 N HA C CA CB H RESID 329 (H): ----- 0.002 0.428 1.093 -0.244 ----- RESID 330 (I): 2.600 -0.082 1.409 0.318 0.565 -0.472 RESID 331 (D): 2.150 -0.149 -0.968 -1.562 -0.868 -0.448 RESID 332 (E): 2.342 0.106 -0.447 -1.214 0.569 0.484 RESID 333 (T): 0.179 -0.138 0.736 -0.480 0.562 -0.156 RESID 334 (A): 2.513 -0.213 1.574 0.914 0.541 0.541 RESID 335 (A): 0.115 -0.302 -0.328 0.259 -0.525 0.234 RESID 336 (K): -2.074 0.060 0.246 -0.740 -0.100 0.436 RESID 337 (F): 2.945 -0.049 -0.677 1.032 1.073 -0.175 RESID 338 (T): -7.473 -0.337 0.050 -0.489 -0.019 -0.319 RESID 339 (E): 2.484 -0.114 0.012 1.086 -0.504 -0.753 RESID 340 (G): 1.254 ----- -1.021 0.901 ----- 0.357 RESID 341 (V): -4.329 0.371 -0.125 0.124 -0.781 -0.060 RESID 342 (N): 6.117 0.049 ----- ----- 2.045 0.732 RESID 343 (P): ----- 0.106 0.214 -0.513 -0.106 ----- RESID 344 (G): -5.152 ----- 2.526 2.256 ----- 0.038 RESID 345 (G): -3.311 ----- 0.430 -0.595 ----- 0.594 RESID 346 (D): 1.925 0.078 0.114 0.232 -0.076 0.558 RESID 347 (R): 0.126 -1.838 0.344 0.789 1.616 -0.380 RESID 348 (N): 2.416 0.003 -3.722 1.256 -1.600 -0.396 RESID 349 (C): -4.384 -0.737 -0.621 5.244 0.533 -0.075 RESID 350 (F): -4.047 -0.097 -1.010 -0.577 -0.684 -0.536 RESID 351 (I): 0.373 0.122 -1.081 -1.557 1.526 0.339 RESID 352 (Y): -1.835 -0.343 -0.542 ----- 0.555 0.209 RESID 353 (C): 0.672 0.158 -0.527 -0.246 -1.008 0.115 RESID 354 (S): -0.580 0.488 -0.823 -0.161 0.947 0.237 RESID 355 (N): -2.891 0.063 0.511 -0.536 0.494 -0.047 RESID 356 (L): -4.260 -0.211 ----- 0.013 -0.753 0.980 RESID 357 (P): ----- 0.296 ----- 0.517 -0.900 ----- RESID 358 (F): ----- -0.025 ----- 0.200 -0.816 0.962 RESID 359 (S): -2.207 -0.159 -0.304 -0.263 -0.015 -0.251 RESID 360 (T): 2.273 -0.421 -0.794 1.827 -0.510 0.154 RESID 361 (A): 4.835 0.103 0.519 ----- 0.243 1.597 RESID 362 (R): 2.472 -0.173 1.080 1.345 -0.890 0.296 RESID 363 (S): -1.345 -0.153 1.688 1.537 -0.664 0.343 RESID 364 (D): -1.085 -0.087 1.026 1.031 -0.133 -0.452 RESID 365 (L): -3.119 0.167 1.108 -0.470 -0.447 0.370 RESID 366 (F): 3.040 -0.356 1.486 1.746 0.466 -1.103 RESID 367 (D): 1.222 -0.068 -0.975 -0.178 -0.885 -0.188 RESID 368 (L): 5.403 -0.453 -1.321 1.474 0.749 0.069 RESID 369 (F): -6.599 -0.408 0.580 0.140 -1.263 -0.297 RESID 370 (G): 4.892 ----- ----- 0.447 ----- -0.532 RESID 371 (P): ----- -0.298 0.451 1.542 0.341 ----- RESID 372 (I): -3.325 -0.324 -1.319 -0.318 -0.937 -0.942 RESID 373 (G): -1.518 ----- -1.292 -0.081 ----- -0.130 RESID 374 (K): -5.290 -0.379 1.312 2.393 -0.003 -0.243 RESID 375 (I): 0.294 0.448 -0.044 -1.039 2.669 -0.039 RESID 376 (N): -2.736 0.121 0.023 -1.373 -0.402 0.184 RESID 377 (N): 0.031 -0.307 -0.639 -0.073 2.815 -0.703 RESID 378 (A): 2.345 0.209 -0.495 0.600 -0.099 0.395 RESID 379 (E): -2.592 0.036 0.952 -1.168 0.120 -0.415 RESID 380 (L): -0.052 -0.001 0.677 0.404 -1.287 0.708 RESID 381 (K): 1.024 0.196 ----- -0.698 1.136 0.250 RESID 382 (P): ----- 0.544 0.121 -0.517 0.667 ----- RESID 383 (Q): -1.949 0.198 ----- -0.512 0.063 0.531 RESID 384 (E): -3.799 0.037 ----- 0.102 0.592 -0.327 RESID 385 (N): 0.504 -0.079 0.696 -0.055 -0.616 0.554 RESID 386 (G): -0.867 ----- 0.433 0.529 ----- 0.180 RESID 387 (Q): 0.034 0.010 ----- 0.799 -1.493 0.036 RESID 388 (P): ----- 0.082 -0.394 0.245 -0.238 ----- RESID 389 (T): -6.005 -0.114 1.524 0.221 1.782 -0.299 RESID 390 (G): 3.613 ----- -1.359 1.451 ----- 0.298 RESID 391 (V): -0.816 0.384 0.646 -0.933 -1.410 0.386 RESID 392 (A): -1.822 -0.124 -0.903 0.221 3.364 0.185 RESID 393 (V): -2.233 -0.256 -0.672 -0.414 -1.125 -0.735 RESID 394 (V): 2.676 -0.585 -1.408 -0.095 -1.522 -0.452 RESID 395 (E): 3.799 -0.671 1.059 -0.771 -0.899 -0.153 RESID 396 (Y): 2.372 -0.072 -0.710 1.416 -1.812 -0.269 RESID 397 (E): 0.432 -0.058 0.146 0.654 -0.201 -0.911 RESID 398 (N): -0.673 0.124 0.257 -0.632 -0.729 1.444 RESID 399 (L): 4.856 -0.242 -0.884 0.101 0.580 -0.261 RESID 400 (V): -4.711 0.213 0.379 -1.508 0.315 -0.039 RESID 401 (D): 1.216 0.081 -0.811 0.109 -0.983 -0.405 RESID 402 (A): 0.616 0.359 0.539 0.585 -0.513 -0.810 RESID 403 (D): -3.563 -0.091 1.177 -0.175 -0.630 0.138 RESID 404 (F): 1.195 0.245 -0.975 -1.681 -0.276 0.038 RESID 405 (C): 1.828 -0.170 -0.035 0.071 -0.623 0.728 RESID 406 (I): -2.188 -0.369 0.496 0.902 0.758 -0.072 RESID 407 (Q): -1.280 -0.159 0.600 0.805 0.719 -0.443 RESID 408 (K): -0.601 -0.051 0.628 -0.990 0.175 0.566 RESID 409 (L): -1.684 0.220 -0.058 -0.549 1.582 0.341 RESID 410 (N): 1.146 -0.095 2.699 2.473 0.825 -0.868 RESID 411 (N): 8.626 -0.180 1.601 2.501 -1.178 1.029 RESID 412 (Y): -0.720 -0.235 0.238 -0.121 1.460 0.016 RESID 413 (N): -1.232 -0.125 -0.844 ----- -1.595 -0.691 RESID 414 (Y): 1.691 0.261 0.031 ----- -0.175 -0.022 RESID 415 (G): -0.106 ----- -0.031 1.566 ----- -0.013 RESID 416 (G): -3.099 ----- -0.449 0.396 ----- -0.239 RESID 417 (C): -0.848 -0.037 -1.361 -0.095 1.323 -0.080 RESID 418 (S): -3.159 -0.171 0.833 -0.690 -1.058 -0.218 RESID 419 (L): 0.802 -0.332 0.986 1.963 -1.050 0.242 RESID 420 (Q): 0.957 -0.079 -0.219 -0.368 -2.578 -0.319 RESID 421 (I): 1.741 0.020 -1.330 0.386 -0.272 -0.544 RESID 422 (S): -0.179 -0.160 1.206 -0.207 0.544 -0.139 RESID 423 (Y): -3.090 0.084 0.182 0.440 -0.115 -0.487 RESID 424 (A): -5.852 0.163 -0.260 -1.397 0.868 0.934 RESID 425 (R): -3.759 0.367 -1.790 -3.632 1.788 0.679 RESID 426 (R): 5.419 0.157 0.140 1.206 2.178 0.510 DATA CS_STAT_INFO N RMS: 3.081 ppm Count: 91 Average Difference: 0.273 +/- 3.086 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 108 Average Difference: 0.015 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 89 Average Difference: -0.029 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 94 Average Difference: -0.206 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 1.089 ppm Count: 90 Average Difference: -0.025 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 92 Average Difference: -0.023 +/- 0.521 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.639 -0.110 RESID 328 (S): CA 58.118 58.118 58.013 0.105 RESID 328 (S): CB 64.117 64.117 65.041 -0.924 RESID 329 (H): HA 4.654 4.654 4.884 -0.230 RESID 329 (H): C 173.744 173.744 174.014 -0.270 RESID 329 (H): CA 56.885 56.885 56.101 0.784 RESID 329 (H): CB 30.774 30.774 30.486 0.288 RESID 330 (I): N 122.460 122.460 122.101 0.359 RESID 330 (I): HA 4.082 4.082 4.373 -0.291 RESID 330 (I): C 175.646 175.646 175.797 -0.151 RESID 330 (I): CA 61.398 61.398 61.768 -0.370 RESID 330 (I): CB 38.970 38.970 39.519 -0.549 RESID 330 (I): H 8.061 8.061 8.560 -0.499 RESID 331 (D): N 124.249 124.249 120.581 3.668 RESID 331 (D): HA 4.660 4.660 4.849 -0.189 RESID 331 (D): C 176.442 176.442 176.895 -0.453 RESID 331 (D): CA 54.302 54.302 54.370 -0.068 RESID 331 (D): CB 41.269 41.269 41.123 0.146 RESID 331 (D): H 8.410 8.410 8.545 -0.135 RESID 332 (E): N 123.804 123.804 121.178 2.626 RESID 332 (E): HA 4.228 4.228 4.117 0.111 RESID 332 (E): C 177.825 177.825 178.206 -0.381 RESID 332 (E): CA 58.320 58.320 59.089 -0.769 RESID 332 (E): CB 30.092 30.092 28.747 1.345 RESID 332 (E): H 8.545 8.545 8.318 0.227 RESID 333 (T): N 116.117 116.117 116.745 -0.628 RESID 333 (T): HA 4.011 4.011 4.088 -0.077 RESID 333 (T): C 176.332 176.332 175.583 0.749 RESID 333 (T): CA 65.479 65.479 65.703 -0.224 RESID 333 (T): CB 68.808 68.808 68.191 0.617 RESID 333 (T): H 8.226 8.226 8.185 0.041 RESID 334 (A): N 125.189 125.189 122.318 2.871 RESID 334 (A): HA 3.999 3.999 4.308 -0.309 RESID 334 (A): C 180.271 180.271 178.411 1.860 RESID 334 (A): CA 55.469 55.469 54.149 1.320 RESID 334 (A): CB 18.601 18.601 18.014 0.587 RESID 334 (A): H 8.273 8.273 7.690 0.583 RESID 335 (A): N 121.487 121.487 120.815 0.672 RESID 335 (A): HA 3.902 3.902 4.203 -0.301 RESID 335 (A): C 179.157 179.157 179.283 -0.126 RESID 335 (A): CA 55.039 55.039 54.498 0.541 RESID 335 (A): CB 18.180 18.180 19.088 -0.908 RESID 335 (A): H 8.369 8.369 7.726 0.642 RESID 336 (K): N 116.913 116.913 118.367 -1.454 RESID 336 (K): HA 4.131 4.131 4.085 0.046 RESID 336 (K): C 178.777 178.777 178.372 0.405 RESID 336 (K): CA 58.398 58.398 58.342 0.056 RESID 336 (K): CB 32.169 32.169 32.065 0.104 RESID 336 (K): H 8.035 8.035 7.629 0.406 RESID 337 (F): N 118.691 118.691 116.548 2.143 RESID 337 (F): HA 4.337 4.337 4.337 0.000 RESID 337 (F): C 175.524 175.524 175.903 -0.379 RESID 337 (F): CA 60.902 60.902 60.023 0.879 RESID 337 (F): CB 40.583 40.583 39.437 1.147 RESID 337 (F): H 8.163 8.163 8.186 -0.023 RESID 338 (T): N 100.949 100.949 107.919 -6.970 RESID 338 (T): HA 4.053 4.053 4.370 -0.317 RESID 338 (T): C 174.723 174.723 174.614 0.109 RESID 338 (T): CA 61.710 61.710 62.196 -0.486 RESID 338 (T): CB 70.426 70.426 70.374 0.052 RESID 338 (T): H 7.441 7.441 7.717 -0.276 RESID 339 (E): N 125.851 125.851 123.311 2.540 RESID 339 (E): HA 4.125 4.125 4.230 -0.105 RESID 339 (E): C 177.485 177.485 177.484 0.001 RESID 339 (E): CA 58.023 58.023 56.952 1.071 RESID 339 (E): CB 29.486 29.486 29.923 -0.437 RESID 339 (E): H 7.454 7.454 7.996 -0.542 RESID 340 (G): N 114.957 114.957 113.853 1.104 RESID 340 (G): C 173.236 173.236 174.197 -0.961 RESID 340 (G): CA 46.021 46.021 45.099 0.922 RESID 340 (G): H 9.007 9.007 8.664 0.343 RESID 341 (V): N 117.477 117.477 121.943 -4.466 RESID 341 (V): HA 4.436 4.436 4.122 0.314 RESID 341 (V): C 174.547 174.547 174.645 -0.098 RESID 341 (V): CA 62.563 62.563 62.227 0.336 RESID 341 (V): CB 31.667 31.667 32.504 -0.837 RESID 341 (V): H 7.237 7.237 7.269 -0.032 RESID 342 (N): N 127.142 127.142 121.363 5.779 RESID 342 (N): HA 4.854 4.854 4.829 0.025 RESID 342 (N): CB 42.265 42.265 40.403 1.863 RESID 342 (N): H 8.774 8.774 8.106 0.668 RESID 343 (P): HA 3.986 3.986 3.827 0.159 RESID 343 (P): C 177.433 177.433 176.508 0.925 RESID 343 (P): CA 61.945 61.945 62.764 -0.820 RESID 343 (P): CB 31.810 31.810 31.646 0.164 RESID 344 (G): N 104.635 104.635 111.823 -7.188 RESID 344 (G): C 176.810 176.810 174.273 2.537 RESID 344 (G): CA 47.617 47.617 44.784 2.833 RESID 344 (G): H 8.084 8.084 8.604 -0.520 RESID 345 (G): N 108.317 108.317 109.252 -0.935 RESID 345 (G): C 173.452 173.452 173.287 0.165 RESID 345 (G): CA 44.413 44.413 45.232 -0.819 RESID 345 (G): H 8.933 8.933 7.713 1.220 RESID 346 (D): N 118.647 118.647 117.946 0.701 RESID 346 (D): HA 4.635 4.635 4.472 0.163 RESID 346 (D): C 174.546 174.546 175.377 -0.831 RESID 346 (D): CA 53.301 53.301 53.632 -0.331 RESID 346 (D): CB 42.015 42.015 41.815 0.200 RESID 346 (D): H 8.233 8.233 8.455 -0.222 RESID 347 (R): N 120.155 120.155 117.606 2.549 RESID 347 (R): HA 1.291 1.291 2.759 -1.468 RESID 347 (R): C 175.352 175.352 174.546 0.806 RESID 347 (R): CA 57.308 57.308 56.354 0.954 RESID 347 (R): CB 30.369 30.369 27.550 2.819 RESID 347 (R): H 7.957 7.957 7.934 0.023 RESID 348 (N): N 122.972 122.972 117.504 5.468 RESID 348 (N): HA 4.597 4.597 4.624 -0.027 RESID 348 (N): C 170.699 170.699 175.740 -5.041 RESID 348 (N): CA 53.554 53.554 54.230 -0.676 RESID 348 (N): CB 38.940 38.940 39.139 -0.199 RESID 348 (N): H 7.257 7.257 8.204 -0.947 RESID 349 (C): N 113.504 113.504 111.247 2.257 RESID 349 (C): HA 4.193 4.193 4.631 -0.438 RESID 349 (C): C 173.282 173.282 173.279 0.003 RESID 349 (C): CA 63.320 63.320 58.965 4.355 RESID 349 (C): CB 28.119 28.119 28.149 -0.030 RESID 349 (C): H 8.547 8.547 8.064 0.483 RESID 350 (F): N 117.559 117.559 122.539 -4.980 RESID 350 (F): HA 5.248 5.248 5.374 -0.126 RESID 350 (F): C 174.684 174.684 175.541 -0.857 RESID 350 (F): CA 57.124 57.124 57.361 -0.237 RESID 350 (F): CB 40.153 40.153 40.796 -0.643 RESID 350 (F): H 8.412 8.412 9.043 -0.631 RESID 351 (I): N 121.862 121.862 122.858 -0.996 RESID 351 (I): HA 4.877 4.877 4.448 0.429 RESID 351 (I): C 173.775 173.775 175.080 -1.305 RESID 351 (I): CA 56.862 56.862 58.656 -1.794 RESID 351 (I): CB 40.043 40.043 37.333 2.711 RESID 351 (I): H 9.703 9.703 9.214 0.489 RESID 352 (Y): N 127.422 127.422 129.293 -1.871 RESID 352 (Y): HA 4.729 4.729 4.985 -0.256 RESID 352 (Y): C 173.208 173.208 173.816 -0.608 RESID 352 (Y): CB 41.940 41.940 41.602 0.338 RESID 352 (Y): H 9.395 9.395 9.142 0.253 RESID 353 (C): N 128.796 128.796 127.859 0.937 RESID 353 (C): HA 5.634 5.634 5.580 0.054 RESID 353 (C): C 172.038 172.038 172.546 -0.508 RESID 353 (C): CA 55.862 55.862 55.918 -0.056 RESID 353 (C): CB 29.687 29.687 30.280 -0.593 RESID 353 (C): H 8.709 8.709 8.490 0.219 RESID 354 (S): N 122.219 122.219 122.956 -0.737 RESID 354 (S): HA 5.574 5.574 5.318 0.256 RESID 354 (S): C 173.380 173.380 174.060 -0.680 RESID 354 (S): CA 56.788 56.788 56.519 0.269 RESID 354 (S): CB 67.119 67.119 66.254 0.865 RESID 354 (S): H 9.462 9.462 9.212 0.250 RESID 355 (N): N 114.875 114.875 117.962 -3.087 RESID 355 (N): HA 4.376 4.376 4.342 0.034 RESID 355 (N): C 174.593 174.593 174.126 0.467 RESID 355 (N): CA 53.733 53.733 54.055 -0.322 RESID 355 (N): CB 38.325 38.325 37.714 0.611 RESID 355 (N): H 8.566 8.566 8.525 0.041 RESID 356 (L): N 115.330 115.330 119.624 -4.294 RESID 356 (L): HA 4.252 4.252 4.410 -0.158 RESID 356 (L): CA 54.227 54.227 54.148 0.079 RESID 356 (L): CB 40.986 40.986 41.752 -0.766 RESID 356 (L): H 8.783 8.783 7.798 0.985 RESID 357 (P): HA 4.462 4.462 4.111 0.351 RESID 357 (P): CA 62.861 62.861 62.345 0.516 RESID 357 (P): CB 31.705 31.705 32.536 -0.831 RESID 358 (F): HA 4.477 4.477 4.521 -0.044 RESID 358 (F): CA 58.773 58.773 58.991 -0.218 RESID 358 (F): CB 37.249 37.249 38.494 -1.245 RESID 358 (F): H 9.179 9.179 8.276 0.903 RESID 359 (S): N 112.113 112.113 114.568 -2.455 RESID 359 (S): HA 4.322 4.322 4.538 -0.216 RESID 359 (S): C 174.469 174.469 174.794 -0.325 RESID 359 (S): CA 58.445 58.445 58.901 -0.456 RESID 359 (S): CB 63.157 63.157 62.848 0.309 RESID 359 (S): H 7.886 7.886 8.055 -0.169 RESID 360 (T): N 120.161 120.161 118.783 1.378 RESID 360 (T): HA 3.985 3.985 4.333 -0.348 RESID 360 (T): C 172.629 172.629 173.417 -0.788 RESID 360 (T): CA 65.828 65.828 64.498 1.330 RESID 360 (T): CB 69.263 69.263 69.630 -0.367 RESID 360 (T): H 7.578 7.578 7.488 0.090 RESID 361 (A): N 131.908 131.908 128.880 3.028 RESID 361 (A): HA 4.858 4.858 4.772 0.086 RESID 361 (A): C 178.432 178.432 178.197 0.235 RESID 361 (A): CB 21.595 21.595 21.223 0.372 RESID 361 (A): H 9.728 9.728 8.197 1.531 RESID 362 (R): N 123.089 123.089 120.618 2.471 RESID 362 (R): HA 3.742 3.742 4.179 -0.437 RESID 362 (R): C 178.911 178.911 178.491 0.420 RESID 362 (R): CA 61.052 61.052 58.765 2.287 RESID 362 (R): CB 29.222 29.222 29.927 -0.705 RESID 362 (R): H 9.146 9.146 8.834 0.312 RESID 363 (S): N 110.693 110.693 113.348 -2.655 RESID 363 (S): HA 4.245 4.245 4.395 -0.150 RESID 363 (S): C 177.428 177.428 175.841 1.587 RESID 363 (S): CA 61.746 61.746 60.554 1.192 RESID 363 (S): CB 61.841 61.841 62.569 -0.728 RESID 363 (S): H 8.542 8.542 8.245 0.297 RESID 364 (D): N 120.802 120.802 121.599 -0.797 RESID 364 (D): HA 4.506 4.506 4.540 -0.034 RESID 364 (D): C 178.851 178.851 177.970 0.881 RESID 364 (D): CA 57.314 57.314 56.337 0.977 RESID 364 (D): CB 41.201 41.201 41.099 0.102 RESID 364 (D): H 7.324 7.324 7.869 -0.545 RESID 365 (L): N 116.278 116.278 118.986 -2.708 RESID 365 (L): HA 3.986 3.986 3.915 0.071 RESID 365 (L): C 179.427 179.427 178.246 1.181 RESID 365 (L): CA 57.272 57.272 57.851 -0.579 RESID 365 (L): CB 41.145 41.145 41.635 -0.490 RESID 365 (L): H 7.860 7.860 7.411 0.449 RESID 366 (F): N 117.171 117.171 113.897 3.274 RESID 366 (F): HA 3.865 3.865 4.303 -0.438 RESID 366 (F): C 178.806 178.806 177.058 1.748 RESID 366 (F): CA 62.476 62.476 60.371 2.105 RESID 366 (F): CB 38.288 38.288 37.877 0.411 RESID 366 (F): H 7.327 7.327 8.574 -1.247 RESID 367 (D): N 120.564 120.564 120.133 0.431 RESID 367 (D): HA 4.480 4.480 4.539 -0.059 RESID 367 (D): C 176.534 176.534 177.457 -0.923 RESID 367 (D): CA 57.056 57.056 57.240 -0.184 RESID 367 (D): CB 40.638 40.638 41.454 -0.816 RESID 367 (D): H 7.445 7.445 7.455 -0.010 RESID 368 (L): N 119.432 119.432 115.571 3.861 RESID 368 (L): HA 4.025 4.025 4.284 -0.259 RESID 368 (L): C 176.145 176.145 178.031 -1.886 RESID 368 (L): CA 56.873 56.873 56.332 0.541 RESID 368 (L): CB 43.319 43.319 42.006 1.313 RESID 368 (L): H 7.606 7.606 7.334 0.272 RESID 369 (F): N 112.071 112.071 117.496 -5.425 RESID 369 (F): HA 4.232 4.232 4.597 -0.365 RESID 369 (F): C 178.931 178.931 178.254 0.677 RESID 369 (F): CA 59.997 59.997 60.350 -0.353 RESID 369 (F): CB 38.252 38.252 39.853 -1.601 RESID 369 (F): H 8.345 8.345 8.305 0.040 RESID 370 (G): N 112.888 112.888 108.564 4.324 RESID 370 (G): CA 47.798 47.798 47.524 0.274 RESID 370 (G): H 7.930 7.930 8.718 -0.788 RESID 371 (P): HA 4.303 4.303 4.592 -0.289 RESID 371 (P): C 177.165 177.165 176.756 0.409 RESID 371 (P): CA 64.983 64.983 63.545 1.438 RESID 371 (P): CB 31.938 31.938 31.550 0.388 RESID 372 (I): N 114.504 114.504 117.798 -3.294 RESID 372 (I): HA 3.768 3.768 4.078 -0.310 RESID 372 (I): C 175.350 175.350 176.593 -1.243 RESID 372 (I): CA 61.367 61.367 61.736 -0.369 RESID 372 (I): CB 37.369 37.369 38.291 -0.922 RESID 372 (I): H 6.958 6.958 7.927 -0.969 RESID 373 (G): N 104.318 104.318 105.877 -1.559 RESID 373 (G): C 170.883 170.883 172.273 -1.390 RESID 373 (G): CA 44.944 44.944 44.977 -0.033 RESID 373 (G): H 7.378 7.378 7.520 -0.142 RESID 374 (K): N 117.509 117.509 122.759 -5.250 RESID 374 (K): HA 4.189 4.189 4.497 -0.308 RESID 374 (K): C 176.856 176.856 175.560 1.296 RESID 374 (K): CA 58.072 58.072 55.606 2.466 RESID 374 (K): CB 32.810 32.810 32.762 0.048 RESID 374 (K): H 8.142 8.142 8.544 -0.402 RESID 375 (I): N 128.142 128.142 128.133 0.009 RESID 375 (I): HA 4.034 4.034 3.368 0.666 RESID 375 (I): C 176.114 176.114 176.579 -0.465 RESID 375 (I): CA 60.410 60.410 61.412 -1.002 RESID 375 (I): CB 40.568 40.568 37.232 3.336 RESID 375 (I): H 8.618 8.618 8.517 0.101 RESID 376 (N): N 125.368 125.368 128.126 -2.758 RESID 376 (N): HA 4.741 4.741 4.609 0.132 RESID 376 (N): C 175.240 175.240 174.975 0.265 RESID 376 (N): CA 53.588 53.588 54.710 -1.122 RESID 376 (N): CB 39.260 39.260 39.142 0.118 RESID 376 (N): H 8.887 8.887 8.769 0.118 RESID 377 (N): N 115.475 115.475 114.782 0.693 RESID 377 (N): HA 4.583 4.583 4.789 -0.206 RESID 377 (N): C 171.812 171.812 172.495 -0.683 RESID 377 (N): CA 52.860 52.860 52.789 0.071 RESID 377 (N): CB 45.153 45.153 41.828 3.325 RESID 377 (N): H 7.318 7.318 7.675 -0.357 RESID 378 (A): N 123.304 123.304 120.852 2.452 RESID 378 (A): HA 4.936 4.936 4.699 0.237 RESID 378 (A): C 174.171 174.171 174.707 -0.536 RESID 378 (A): CA 52.279 52.279 51.648 0.631 RESID 378 (A): CB 21.364 21.364 21.449 -0.085 RESID 378 (A): H 8.599 8.599 8.103 0.496 RESID 379 (E): N 115.865 115.865 119.474 -3.609 RESID 379 (E): HA 4.703 4.703 4.758 -0.055 RESID 379 (E): C 175.279 175.279 174.518 0.761 RESID 379 (E): CA 53.706 53.706 55.118 -1.412 RESID 379 (E): CB 34.662 34.662 34.336 0.326 RESID 379 (E): H 8.281 8.281 8.773 -0.492 RESID 380 (L): N 121.221 121.221 121.882 -0.661 RESID 380 (L): HA 4.740 4.740 4.804 -0.064 RESID 380 (L): C 177.196 177.196 176.822 0.374 RESID 380 (L): CA 53.694 53.694 53.554 0.140 RESID 380 (L): CB 42.181 42.181 43.734 -1.553 RESID 380 (L): H 9.226 9.226 8.572 0.654 RESID 381 (K): N 125.411 125.411 124.020 1.391 RESID 381 (K): HA 4.661 4.661 4.472 0.189 RESID 381 (K): CA 53.835 53.835 54.590 -0.755 RESID 381 (K): CB 34.425 34.425 33.106 1.319 RESID 381 (K): H 8.666 8.666 8.408 0.258 RESID 382 (P): HA 4.892 4.892 4.477 0.415 RESID 382 (P): C 175.862 175.862 176.211 -0.349 RESID 382 (P): CA 62.380 62.380 62.597 -0.217 RESID 382 (P): CB 33.002 33.002 32.721 0.281 RESID 383 (Q): N 116.126 116.126 117.741 -1.615 RESID 383 (Q): HA 4.674 4.674 4.553 0.121 RESID 383 (Q): CA 55.004 55.004 54.976 0.028 RESID 383 (Q): CB 31.028 31.028 31.739 -0.711 RESID 383 (Q): H 8.730 8.730 8.207 0.523 RESID 384 (E): N 122.808 122.808 124.910 -2.102 RESID 384 (E): HA 4.094 4.094 4.115 -0.021 RESID 384 (E): CA 59.023 59.023 58.681 0.342 RESID 384 (E): CB 30.110 30.110 29.518 0.592 RESID 384 (E): H 8.775 8.775 8.910 -0.135 RESID 385 (N): N 116.384 116.384 117.185 -0.801 RESID 385 (N): HA 4.521 4.521 4.672 -0.151 RESID 385 (N): C 176.919 176.919 175.071 1.848 RESID 385 (N): CA 53.173 53.173 52.709 0.464 RESID 385 (N): CB 37.502 37.502 38.835 -1.333 RESID 385 (N): H 8.669 8.669 8.254 0.415 RESID 386 (G): N 106.569 106.569 107.078 -0.509 RESID 386 (G): C 174.412 174.412 174.285 0.127 RESID 386 (G): CA 45.845 45.845 45.267 0.578 RESID 386 (G): H 8.202 8.202 8.059 0.143 RESID 387 (Q): N 120.270 120.270 120.134 0.136 RESID 387 (Q): HA 4.590 4.590 4.511 0.079 RESID 387 (Q): CA 53.497 53.497 53.187 0.310 RESID 387 (Q): CB 27.754 27.754 28.968 -1.214 RESID 387 (Q): H 7.998 7.998 8.024 -0.026 RESID 388 (P): HA 4.526 4.526 4.516 0.010 RESID 388 (P): C 176.554 176.554 176.976 -0.422 RESID 388 (P): CA 63.055 63.055 62.997 0.058 RESID 388 (P): CB 32.368 32.368 32.751 -0.383 RESID 389 (T): N 108.985 108.985 116.260 -7.275 RESID 389 (T): HA 4.292 4.292 4.417 -0.125 RESID 389 (T): C 177.599 177.599 176.097 1.502 RESID 389 (T): CA 61.723 61.723 61.460 0.263 RESID 389 (T): CB 71.140 71.140 69.312 1.828 RESID 389 (T): H 8.449 8.449 8.756 -0.307 RESID 390 (G): N 113.310 113.310 109.525 3.785 RESID 390 (G): C 172.086 172.086 173.512 -1.426 RESID 390 (G): CA 46.834 46.834 45.359 1.475 RESID 390 (G): H 9.049 9.049 8.759 0.290 RESID 391 (V): N 119.036 119.036 120.119 -1.083 RESID 391 (V): HA 5.171 5.171 4.837 0.334 RESID 391 (V): C 174.787 174.787 174.172 0.615 RESID 391 (V): CA 60.070 60.070 61.022 -0.952 RESID 391 (V): CB 34.197 34.197 35.392 -1.195 RESID 391 (V): H 7.809 7.809 7.374 0.435 RESID 392 (A): N 126.730 126.730 128.779 -2.049 RESID 392 (A): HA 5.112 5.112 5.232 -0.120 RESID 392 (A): C 174.237 174.237 175.124 -0.887 RESID 392 (A): CA 49.720 49.720 49.548 0.172 RESID 392 (A): CB 25.613 25.613 22.324 3.289 RESID 392 (A): H 9.107 9.107 8.925 0.182 RESID 393 (V): N 117.635 117.635 120.214 -2.579 RESID 393 (V): HA 4.950 4.950 5.111 -0.161 RESID 393 (V): C 174.280 174.280 174.988 -0.708 RESID 393 (V): CA 60.457 60.457 60.984 -0.527 RESID 393 (V): CB 34.420 34.420 35.037 -0.617 RESID 393 (V): H 8.300 8.300 8.996 -0.696 RESID 394 (V): N 126.499 126.499 124.130 2.369 RESID 394 (V): HA 4.213 4.213 4.797 -0.584 RESID 394 (V): C 172.839 172.839 174.272 -1.433 RESID 394 (V): CA 60.812 60.812 60.666 0.146 RESID 394 (V): CB 34.885 34.885 36.224 -1.339 RESID 394 (V): H 8.745 8.745 9.205 -0.460 RESID 395 (E): N 127.182 127.182 122.563 4.619 RESID 395 (E): HA 4.341 4.341 5.086 -0.745 RESID 395 (E): C 175.731 175.731 174.518 1.213 RESID 395 (E): CA 53.829 53.829 54.417 -0.589 RESID 395 (E): CB 32.740 32.740 34.476 -1.736 RESID 395 (E): H 8.859 8.859 8.928 -0.069 RESID 396 (Y): N 128.326 128.326 124.897 3.429 RESID 396 (Y): HA 4.678 4.678 4.976 -0.298 RESID 396 (Y): C 175.308 175.308 175.279 0.029 RESID 396 (Y): CA 59.814 59.814 57.636 2.178 RESID 396 (Y): CB 39.262 39.262 42.344 -3.083 RESID 396 (Y): H 8.447 8.447 8.363 0.084 RESID 397 (E): N 120.666 120.666 122.714 -2.048 RESID 397 (E): HA 4.092 4.092 4.104 -0.012 RESID 397 (E): C 175.741 175.741 176.013 -0.272 RESID 397 (E): CA 58.906 58.906 59.062 -0.156 RESID 397 (E): CB 30.293 30.293 30.461 -0.168 RESID 397 (E): H 7.903 7.903 8.698 -0.795 RESID 398 (N): N 115.019 115.019 115.013 0.006 RESID 398 (N): HA 5.046 5.046 4.943 0.103 RESID 398 (N): C 175.515 175.515 175.180 0.335 RESID 398 (N): CA 51.740 51.740 52.232 -0.492 RESID 398 (N): CB 40.642 40.642 41.059 -0.417 RESID 398 (N): H 9.397 9.397 8.011 1.386 RESID 399 (L): N 128.010 128.010 123.734 4.276 RESID 399 (L): HA 4.044 4.044 4.318 -0.274 RESID 399 (L): C 177.676 177.676 178.349 -0.673 RESID 399 (L): CA 58.347 58.347 57.871 0.476 RESID 399 (L): CB 42.456 42.456 42.400 0.056 RESID 399 (L): H 8.654 8.654 8.968 -0.314 RESID 400 (V): N 110.788 110.788 115.526 -4.738 RESID 400 (V): HA 4.054 4.054 3.856 0.198 RESID 400 (V): C 177.821 177.821 177.321 0.500 RESID 400 (V): CA 64.440 64.440 65.618 -1.178 RESID 400 (V): CB 31.257 31.257 30.883 0.374 RESID 400 (V): H 7.925 7.925 7.968 -0.043 RESID 401 (D): N 122.075 122.075 120.988 1.087 RESID 401 (D): HA 4.432 4.432 4.456 -0.024 RESID 401 (D): C 176.801 176.801 177.675 -0.874 RESID 401 (D): CA 56.569 56.569 56.670 -0.101 RESID 401 (D): CB 39.589 39.589 40.676 -1.087 RESID 401 (D): H 7.163 7.163 7.782 -0.619 RESID 402 (A): N 123.673 123.673 122.853 0.820 RESID 402 (A): HA 3.680 3.680 3.622 0.058 RESID 402 (A): C 179.290 179.290 178.665 0.625 RESID 402 (A): CA 55.829 55.829 54.884 0.945 RESID 402 (A): CB 18.024 18.024 18.442 -0.418 RESID 402 (A): H 7.040 7.040 7.875 -0.835 RESID 403 (D): N 115.375 115.375 119.184 -3.809 RESID 403 (D): HA 4.264 4.264 4.441 -0.177 RESID 403 (D): C 179.556 179.556 178.253 1.303 RESID 403 (D): CA 57.170 57.170 57.429 -0.259 RESID 403 (D): CB 40.371 40.371 40.949 -0.578 RESID 403 (D): H 8.143 8.143 8.083 0.060 RESID 404 (F): N 120.618 120.618 119.820 0.798 RESID 404 (F): HA 4.352 4.352 4.156 0.196 RESID 404 (F): C 176.521 176.521 177.895 -1.374 RESID 404 (F): CA 60.078 60.078 61.161 -1.083 RESID 404 (F): CB 38.732 38.732 38.906 -0.174 RESID 404 (F): H 7.969 7.969 7.968 0.001 RESID 405 (C): N 120.485 120.485 118.375 2.110 RESID 405 (C): HA 3.716 3.716 3.979 -0.263 RESID 405 (C): C 176.162 176.162 176.801 -0.639 RESID 405 (C): CA 63.307 63.307 63.880 -0.573 RESID 405 (C): CB 26.159 26.159 26.205 -0.046 RESID 405 (C): H 8.469 8.469 7.660 0.809 RESID 406 (I): N 116.809 116.809 119.116 -2.307 RESID 406 (I): HA 3.320 3.320 3.736 -0.416 RESID 406 (I): C 178.177 178.177 178.373 -0.196 RESID 406 (I): CA 65.410 65.410 64.724 0.686 RESID 406 (I): CB 38.091 38.091 37.428 0.663 RESID 406 (I): H 7.326 7.326 7.472 -0.146 RESID 407 (Q): N 116.691 116.691 120.068 -3.377 RESID 407 (Q): HA 3.932 3.932 4.006 -0.074 RESID 407 (Q): C 178.126 178.126 177.323 0.803 RESID 407 (Q): CA 58.698 58.698 58.687 0.011 RESID 407 (Q): CB 28.988 28.988 28.583 0.405 RESID 407 (Q): H 7.372 7.372 8.257 -0.885 RESID 408 (K): N 116.463 116.463 116.814 -0.351 RESID 408 (K): HA 4.103 4.103 4.201 -0.098 RESID 408 (K): C 178.435 178.435 177.961 0.474 RESID 408 (K): CA 57.639 57.639 58.216 -0.577 RESID 408 (K): CB 33.506 33.506 33.554 -0.048 RESID 408 (K): H 8.554 8.554 7.489 1.065 RESID 409 (L): N 114.998 114.998 116.756 -1.758 RESID 409 (L): HA 4.525 4.525 4.321 0.204 RESID 409 (L): C 177.486 177.486 177.364 0.122 RESID 409 (L): CA 54.712 54.712 55.178 -0.466 RESID 409 (L): CB 43.404 43.404 41.947 1.457 RESID 409 (L): H 8.490 8.490 8.408 0.082 RESID 410 (N): N 118.029 118.029 117.165 0.864 RESID 410 (N): HA 4.506 4.506 4.606 -0.100 RESID 410 (N): C 177.314 177.314 174.546 2.768 RESID 410 (N): CA 56.026 56.026 53.498 2.528 RESID 410 (N): CB 38.405 38.405 37.733 0.672 RESID 410 (N): H 7.682 7.682 8.169 -0.487 RESID 411 (N): N 122.018 122.018 113.419 8.599 RESID 411 (N): HA 4.445 4.445 4.615 -0.170 RESID 411 (N): C 175.464 175.464 173.913 1.551 RESID 411 (N): CA 55.517 55.517 53.010 2.507 RESID 411 (N): CB 37.801 37.801 39.016 -1.215 RESID 411 (N): H 9.100 9.100 8.084 1.016 RESID 412 (Y): N 122.658 122.658 123.566 -0.908 RESID 412 (Y): HA 4.299 4.299 4.532 -0.233 RESID 412 (Y): C 174.194 174.194 173.944 0.250 RESID 412 (Y): CA 58.425 58.425 58.470 -0.045 RESID 412 (Y): CB 40.700 40.700 38.949 1.751 RESID 412 (Y): H 8.023 8.023 7.983 0.040 RESID 413 (N): N 125.649 125.649 127.315 -1.666 RESID 413 (N): HA 4.768 4.768 4.714 0.054 RESID 413 (N): C 172.571 172.571 173.382 -0.811 RESID 413 (N): CB 38.305 38.305 39.091 -0.786 RESID 413 (N): H 7.752 7.752 8.526 -0.774 RESID 414 (Y): N 129.272 129.272 128.303 0.969 RESID 414 (Y): HA 4.748 4.748 4.455 0.293 RESID 414 (Y): C 175.108 175.108 175.350 -0.242 RESID 414 (Y): CB 40.837 40.837 41.084 -0.246 RESID 414 (Y): H 8.886 8.886 8.790 0.096 RESID 415 (G): N 115.011 115.011 115.672 -0.661 RESID 415 (G): C 175.043 175.043 174.893 0.150 RESID 415 (G): CA 46.805 46.805 45.163 1.641 RESID 415 (G): H 8.537 8.537 8.523 0.014 RESID 416 (G): N 104.798 104.798 107.281 -2.483 RESID 416 (G): C 174.338 174.338 174.452 -0.114 RESID 416 (G): CA 45.058 45.058 44.713 0.345 RESID 416 (G): H 7.790 7.790 7.994 -0.204 RESID 417 (C): N 120.490 120.490 121.049 -0.559 RESID 417 (C): HA 4.484 4.484 4.618 -0.134 RESID 417 (C): C 173.147 173.147 174.456 -1.309 RESID 417 (C): CA 58.131 58.131 57.380 0.751 RESID 417 (C): CB 30.636 30.636 28.979 1.657 RESID 417 (C): H 7.554 7.554 7.673 -0.119 RESID 418 (S): N 117.407 117.407 120.802 -3.395 RESID 418 (S): HA 4.653 4.653 4.712 -0.059 RESID 418 (S): C 175.139 175.139 174.211 0.928 RESID 418 (S): CA 57.067 57.067 57.822 -0.755 RESID 418 (S): CB 62.571 62.571 63.523 -0.952 RESID 418 (S): H 8.395 8.395 8.669 -0.274 RESID 419 (L): N 129.091 129.091 128.717 0.374 RESID 419 (L): HA 4.341 4.341 4.555 -0.214 RESID 419 (L): C 177.225 177.225 176.428 0.797 RESID 419 (L): CA 56.258 56.258 54.661 1.597 RESID 419 (L): CB 42.033 42.033 42.681 -0.648 RESID 419 (L): H 9.033 9.033 8.630 0.403 RESID 420 (Q): N 120.940 120.940 120.972 -0.032 RESID 420 (Q): HA 5.014 5.014 5.051 -0.037 RESID 420 (Q): C 175.116 175.116 175.341 -0.225 RESID 420 (Q): CA 54.237 54.237 55.023 -0.786 RESID 420 (Q): CB 29.100 29.100 31.282 -2.182 RESID 420 (Q): H 8.241 8.241 8.645 -0.404 RESID 421 (I): N 126.540 126.540 122.619 3.921 RESID 421 (I): HA 5.344 5.344 5.312 0.032 RESID 421 (I): C 173.854 173.854 175.156 -1.302 RESID 421 (I): CA 59.574 59.574 59.376 0.198 RESID 421 (I): CB 40.541 40.541 41.053 -0.512 RESID 421 (I): H 8.741 8.741 9.013 -0.272 RESID 422 (S): N 119.871 119.871 120.060 -0.189 RESID 422 (S): HA 4.529 4.529 4.873 -0.344 RESID 422 (S): C 173.629 173.629 172.587 1.042 RESID 422 (S): CA 56.844 56.844 57.106 -0.262 RESID 422 (S): CB 66.225 66.225 65.284 0.941 RESID 422 (S): H 9.059 9.059 9.069 -0.010 RESID 423 (Y): N 118.624 118.624 120.401 -1.777 RESID 423 (Y): HA 4.907 4.907 4.875 0.032 RESID 423 (Y): C 176.598 176.598 176.721 -0.123 RESID 423 (Y): CA 59.203 59.203 59.782 -0.579 RESID 423 (Y): CB 38.303 38.303 39.685 -1.382 RESID 423 (Y): H 8.199 8.199 8.648 -0.449 RESID 424 (A): N 124.195 124.195 124.451 -0.256 RESID 424 (A): HA 4.544 4.544 4.751 -0.207 RESID 424 (A): C 177.120 177.120 177.750 -0.630 RESID 424 (A): CA 51.836 51.836 52.173 -0.337 RESID 424 (A): CB 20.106 20.106 19.835 0.271 RESID 424 (A): H 9.262 9.262 8.643 0.619 RESID 425 (R): N 122.152 122.152 123.248 -1.096 RESID 425 (R): HA 4.502 4.502 4.271 0.231 RESID 425 (R): C 174.676 174.676 176.264 -1.588 RESID 425 (R): CA 54.885 54.885 57.540 -2.655 RESID 425 (R): CB 32.669 32.669 31.162 1.507 RESID 425 (R): H 9.267 9.267 8.542 0.725 RESID 426 (R): N 126.084 126.084 120.980 5.104 RESID 426 (R): HA 4.658 4.658 4.514 0.144 RESID 426 (R): C 174.748 174.748 174.547 0.201 RESID 426 (R): CA 55.370 55.370 54.412 0.958 RESID 426 (R): CB 31.433 31.433 29.708 1.725 RESID 426 (R): H 8.598 8.598 8.042 0.556 N HA C CA CB H RESID 329 (H): ----- -0.230 -0.270 0.784 0.288 ----- RESID 330 (I): 0.359 -0.291 -0.151 -0.370 -0.549 -0.499 RESID 331 (D): 3.668 -0.189 -0.453 -0.068 0.146 -0.135 RESID 332 (E): 2.626 0.111 -0.381 -0.769 1.345 0.227 RESID 333 (T): -0.628 -0.077 0.749 -0.224 0.617 0.041 RESID 334 (A): 2.871 -0.309 1.860 1.320 0.587 0.583 RESID 335 (A): 0.672 -0.301 -0.126 0.541 -0.908 0.642 RESID 336 (K): -1.454 0.046 0.405 0.056 0.104 0.406 RESID 337 (F): 2.143 0.000 -0.379 0.879 1.147 -0.023 RESID 338 (T): -6.970 -0.317 0.109 -0.486 0.052 -0.276 RESID 339 (E): 2.540 -0.105 0.001 1.071 -0.437 -0.542 RESID 340 (G): 1.104 ----- -0.961 0.922 ----- 0.343 RESID 341 (V): -4.466 0.314 -0.098 0.336 -0.837 -0.032 RESID 342 (N): 5.779 0.025 ----- ----- 1.863 0.668 RESID 343 (P): ----- 0.159 0.925 -0.820 0.164 ----- RESID 344 (G): -7.188 ----- 2.537 2.833 ----- -0.520 RESID 345 (G): -0.935 ----- 0.165 -0.819 ----- 1.220 RESID 346 (D): 0.701 0.163 -0.831 -0.331 0.200 -0.222 RESID 347 (R): 2.549 -1.468 0.806 0.954 2.819 0.023 RESID 348 (N): 5.468 -0.027 -5.041 -0.676 -0.199 -0.947 RESID 349 (C): 2.257 -0.438 0.003 4.355 -0.030 0.483 RESID 350 (F): -4.980 -0.126 -0.857 -0.237 -0.643 -0.631 RESID 351 (I): -0.996 0.429 -1.305 -1.794 2.711 0.489 RESID 352 (Y): -1.871 -0.256 -0.608 ----- 0.338 0.253 RESID 353 (C): 0.937 0.054 -0.508 -0.056 -0.593 0.219 RESID 354 (S): -0.737 0.256 -0.680 0.269 0.865 0.250 RESID 355 (N): -3.087 0.034 0.467 -0.322 0.611 0.041 RESID 356 (L): -4.294 -0.158 ----- 0.079 -0.766 0.985 RESID 357 (P): ----- 0.351 ----- 0.516 -0.831 ----- RESID 358 (F): ----- -0.044 ----- -0.218 -1.245 0.903 RESID 359 (S): -2.455 -0.216 -0.325 -0.456 0.309 -0.169 RESID 360 (T): 1.378 -0.348 -0.788 1.330 -0.367 0.090 RESID 361 (A): 3.028 0.086 0.235 ----- 0.372 1.531 RESID 362 (R): 2.471 -0.437 0.420 2.287 -0.705 0.312 RESID 363 (S): -2.655 -0.150 1.587 1.192 -0.728 0.297 RESID 364 (D): -0.797 -0.034 0.881 0.977 0.102 -0.545 RESID 365 (L): -2.708 0.071 1.181 -0.579 -0.490 0.449 RESID 366 (F): 3.274 -0.438 1.748 2.105 0.411 -1.247 RESID 367 (D): 0.431 -0.059 -0.923 -0.184 -0.816 -0.010 RESID 368 (L): 3.861 -0.259 -1.886 0.541 1.313 0.272 RESID 369 (F): -5.425 -0.365 0.677 -0.353 -1.601 0.040 RESID 370 (G): 4.324 ----- ----- 0.274 ----- -0.788 RESID 371 (P): ----- -0.289 0.409 1.438 0.388 ----- RESID 372 (I): -3.294 -0.310 -1.243 -0.369 -0.922 -0.969 RESID 373 (G): -1.559 ----- -1.390 -0.033 ----- -0.142 RESID 374 (K): -5.250 -0.308 1.296 2.466 0.048 -0.402 RESID 375 (I): 0.009 0.666 -0.465 -1.002 3.336 0.101 RESID 376 (N): -2.758 0.132 0.265 -1.122 0.118 0.118 RESID 377 (N): 0.693 -0.206 -0.683 0.071 3.325 -0.357 RESID 378 (A): 2.452 0.237 -0.536 0.631 -0.085 0.496 RESID 379 (E): -3.609 -0.055 0.761 -1.412 0.326 -0.492 RESID 380 (L): -0.661 -0.064 0.374 0.140 -1.553 0.654 RESID 381 (K): 1.391 0.189 ----- -0.755 1.319 0.258 RESID 382 (P): ----- 0.415 -0.349 -0.217 0.281 ----- RESID 383 (Q): -1.615 0.121 ----- 0.028 -0.711 0.523 RESID 384 (E): -2.102 -0.021 ----- 0.342 0.592 -0.135 RESID 385 (N): -0.801 -0.151 1.848 0.464 -1.333 0.415 RESID 386 (G): -0.509 ----- 0.127 0.578 ----- 0.143 RESID 387 (Q): 0.136 0.079 ----- 0.310 -1.214 -0.026 RESID 388 (P): ----- 0.010 -0.422 0.058 -0.383 ----- RESID 389 (T): -7.275 -0.125 1.502 0.263 1.828 -0.307 RESID 390 (G): 3.785 ----- -1.426 1.475 ----- 0.290 RESID 391 (V): -1.083 0.334 0.615 -0.952 -1.195 0.435 RESID 392 (A): -2.049 -0.120 -0.887 0.172 3.289 0.182 RESID 393 (V): -2.579 -0.161 -0.708 -0.527 -0.617 -0.696 RESID 394 (V): 2.369 -0.584 -1.433 0.146 -1.339 -0.460 RESID 395 (E): 4.619 -0.745 1.213 -0.589 -1.736 -0.069 RESID 396 (Y): 3.429 -0.298 0.029 2.178 -3.083 0.084 RESID 397 (E): -2.048 -0.012 -0.272 -0.156 -0.168 -0.795 RESID 398 (N): 0.006 0.103 0.335 -0.492 -0.417 1.386 RESID 399 (L): 4.276 -0.274 -0.673 0.476 0.056 -0.314 RESID 400 (V): -4.738 0.198 0.500 -1.178 0.374 -0.043 RESID 401 (D): 1.087 -0.024 -0.874 -0.101 -1.087 -0.619 RESID 402 (A): 0.820 0.058 0.625 0.945 -0.418 -0.835 RESID 403 (D): -3.809 -0.177 1.303 -0.259 -0.578 0.060 RESID 404 (F): 0.798 0.196 -1.374 -1.083 -0.174 0.001 RESID 405 (C): 2.110 -0.263 -0.639 -0.573 -0.046 0.809 RESID 406 (I): -2.307 -0.416 -0.196 0.686 0.663 -0.146 RESID 407 (Q): -3.377 -0.074 0.803 0.011 0.405 -0.885 RESID 408 (K): -0.351 -0.098 0.474 -0.577 -0.048 1.065 RESID 409 (L): -1.758 0.204 0.122 -0.466 1.457 0.082 RESID 410 (N): 0.864 -0.100 2.768 2.528 0.672 -0.487 RESID 411 (N): 8.599 -0.170 1.551 2.507 -1.215 1.016 RESID 412 (Y): -0.908 -0.233 0.250 -0.045 1.751 0.040 RESID 413 (N): -1.666 0.054 -0.811 ----- -0.786 -0.774 RESID 414 (Y): 0.969 0.293 -0.242 ----- -0.246 0.096 RESID 415 (G): -0.661 ----- 0.150 1.641 ----- 0.014 RESID 416 (G): -2.483 ----- -0.114 0.345 ----- -0.204 RESID 417 (C): -0.559 -0.134 -1.309 0.751 1.657 -0.119 RESID 418 (S): -3.395 -0.059 0.928 -0.755 -0.952 -0.274 RESID 419 (L): 0.374 -0.214 0.797 1.597 -0.648 0.403 RESID 420 (Q): -0.032 -0.037 -0.225 -0.786 -2.182 -0.404 RESID 421 (I): 3.921 0.032 -1.302 0.198 -0.512 -0.272 RESID 422 (S): -0.189 -0.344 1.042 -0.262 0.941 -0.010 RESID 423 (Y): -1.777 0.032 -0.123 -0.579 -1.382 -0.449 RESID 424 (A): -0.256 -0.207 -0.630 -0.337 0.271 0.619 RESID 425 (R): -1.096 0.231 -1.588 -2.655 1.507 0.725 RESID 426 (R): 5.104 0.144 0.201 0.958 1.725 0.556 DATA CS_STAT_INFO N RMS: 3.034 ppm Count: 91 Average Difference: 0.197 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 108 Average Difference: 0.034 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 89 Average Difference: 0.016 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 94 Average Difference: -0.224 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 90 Average Difference: -0.055 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 92 Average Difference: -0.044 +/- 0.543 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.620 -0.091 RESID 328 (S): CA 58.118 58.118 58.452 -0.334 RESID 328 (S): CB 64.117 64.117 63.325 0.792 RESID 329 (H): HA 4.654 4.654 4.834 -0.180 RESID 329 (H): C 173.744 173.744 173.093 0.651 RESID 329 (H): CA 56.885 56.885 55.607 1.278 RESID 329 (H): CB 30.774 30.774 30.644 0.130 RESID 330 (I): N 122.460 122.460 120.365 2.095 RESID 330 (I): HA 4.082 4.082 4.257 -0.175 RESID 330 (I): C 175.646 175.646 176.540 -0.894 RESID 330 (I): CA 61.398 61.398 61.023 0.375 RESID 330 (I): CB 38.970 38.970 40.105 -1.135 RESID 330 (I): H 8.061 8.061 8.452 -0.391 RESID 331 (D): N 124.249 124.249 124.005 0.244 RESID 331 (D): HA 4.660 4.660 4.288 0.372 RESID 331 (D): C 176.442 176.442 177.014 -0.572 RESID 331 (D): CA 54.302 54.302 56.564 -2.262 RESID 331 (D): CB 41.269 41.269 39.765 1.504 RESID 331 (D): H 8.410 8.410 8.951 -0.541 RESID 332 (E): N 123.804 123.804 119.983 3.821 RESID 332 (E): HA 4.228 4.228 4.150 0.078 RESID 332 (E): C 177.825 177.825 178.480 -0.655 RESID 332 (E): CA 58.320 58.320 58.540 -0.220 RESID 332 (E): CB 30.092 30.092 29.513 0.579 RESID 332 (E): H 8.545 8.545 8.119 0.426 RESID 333 (T): N 116.117 116.117 115.154 0.963 RESID 333 (T): HA 4.011 4.011 4.136 -0.125 RESID 333 (T): C 176.332 176.332 175.491 0.841 RESID 333 (T): CA 65.479 65.479 64.937 0.542 RESID 333 (T): CB 68.808 68.808 68.670 0.138 RESID 333 (T): H 8.226 8.226 8.185 0.041 RESID 334 (A): N 125.189 125.189 122.493 2.696 RESID 334 (A): HA 3.999 3.999 4.145 -0.146 RESID 334 (A): C 180.271 180.271 178.639 1.632 RESID 334 (A): CA 55.469 55.469 54.697 0.772 RESID 334 (A): CB 18.601 18.601 18.188 0.413 RESID 334 (A): H 8.273 8.273 8.055 0.218 RESID 335 (A): N 121.487 121.487 121.241 0.246 RESID 335 (A): HA 3.902 3.902 4.136 -0.234 RESID 335 (A): C 179.157 179.157 179.080 0.077 RESID 335 (A): CA 55.039 55.039 54.831 0.208 RESID 335 (A): CB 18.180 18.180 18.668 -0.488 RESID 335 (A): H 8.369 8.369 7.983 0.386 RESID 336 (K): N 116.913 116.913 119.616 -2.703 RESID 336 (K): HA 4.131 4.131 4.022 0.109 RESID 336 (K): C 178.777 178.777 178.357 0.420 RESID 336 (K): CA 58.398 58.398 59.073 -0.675 RESID 336 (K): CB 32.169 32.169 32.244 -0.075 RESID 336 (K): H 8.035 8.035 7.549 0.486 RESID 337 (F): N 118.691 118.691 116.106 2.585 RESID 337 (F): HA 4.337 4.337 4.363 -0.026 RESID 337 (F): C 175.524 175.524 176.070 -0.546 RESID 337 (F): CA 60.902 60.902 60.088 0.814 RESID 337 (F): CB 40.583 40.583 39.429 1.154 RESID 337 (F): H 8.163 8.163 8.384 -0.221 RESID 338 (T): N 100.949 100.949 108.122 -7.173 RESID 338 (T): HA 4.053 4.053 4.375 -0.322 RESID 338 (T): C 174.723 174.723 174.654 0.069 RESID 338 (T): CA 61.710 61.710 62.203 -0.493 RESID 338 (T): CB 70.426 70.426 70.496 -0.070 RESID 338 (T): H 7.441 7.441 7.713 -0.272 RESID 339 (E): N 125.851 125.851 123.405 2.446 RESID 339 (E): HA 4.125 4.125 4.235 -0.110 RESID 339 (E): C 177.485 177.485 177.381 0.104 RESID 339 (E): CA 58.023 58.023 56.826 1.197 RESID 339 (E): CB 29.486 29.486 29.925 -0.440 RESID 339 (E): H 7.454 7.454 8.193 -0.739 RESID 340 (G): N 114.957 114.957 113.828 1.129 RESID 340 (G): C 173.236 173.236 174.242 -1.006 RESID 340 (G): CA 46.021 46.021 45.132 0.889 RESID 340 (G): H 9.007 9.007 8.640 0.367 RESID 341 (V): N 117.477 117.477 121.547 -4.070 RESID 341 (V): HA 4.436 4.436 4.048 0.388 RESID 341 (V): C 174.547 174.547 174.667 -0.120 RESID 341 (V): CA 62.563 62.563 62.315 0.248 RESID 341 (V): CB 31.667 31.667 32.496 -0.829 RESID 341 (V): H 7.237 7.237 7.277 -0.040 RESID 342 (N): N 127.142 127.142 120.653 6.489 RESID 342 (N): HA 4.854 4.854 4.797 0.057 RESID 342 (N): CB 42.265 42.265 40.206 2.059 RESID 342 (N): H 8.774 8.774 7.998 0.776 RESID 343 (P): HA 3.986 3.986 4.030 -0.044 RESID 343 (P): C 177.433 177.433 177.294 0.139 RESID 343 (P): CA 61.945 61.945 62.930 -0.985 RESID 343 (P): CB 31.810 31.810 32.059 -0.249 RESID 344 (G): N 104.635 104.635 106.501 -1.866 RESID 344 (G): C 176.810 176.810 175.079 1.731 RESID 344 (G): CA 47.617 47.617 45.250 2.367 RESID 344 (G): H 8.084 8.084 8.138 -0.054 RESID 345 (G): N 108.317 108.317 107.615 0.702 RESID 345 (G): C 173.452 173.452 173.919 -0.467 RESID 345 (G): CA 44.413 44.413 44.176 0.237 RESID 345 (G): H 8.933 8.933 8.090 0.843 RESID 346 (D): N 118.647 118.647 118.098 0.549 RESID 346 (D): HA 4.635 4.635 4.288 0.347 RESID 346 (D): C 174.546 174.546 175.358 -0.812 RESID 346 (D): CA 53.301 53.301 55.038 -1.737 RESID 346 (D): CB 42.015 42.015 41.204 0.811 RESID 346 (D): H 8.233 8.233 7.839 0.394 RESID 347 (R): N 120.155 120.155 120.055 0.100 RESID 347 (R): HA 1.291 1.291 2.971 -1.680 RESID 347 (R): C 175.352 175.352 175.257 0.095 RESID 347 (R): CA 57.308 57.308 56.400 0.908 RESID 347 (R): CB 30.369 30.369 27.825 2.544 RESID 347 (R): H 7.957 7.957 8.285 -0.328 RESID 348 (N): N 122.972 122.972 121.771 1.201 RESID 348 (N): HA 4.597 4.597 4.741 -0.144 RESID 348 (N): C 170.699 170.699 175.573 -4.874 RESID 348 (N): CA 53.554 53.554 54.431 -0.877 RESID 348 (N): CB 38.940 38.940 40.753 -1.813 RESID 348 (N): H 7.257 7.257 8.054 -0.797 RESID 349 (C): N 113.504 113.504 111.018 2.486 RESID 349 (C): HA 4.193 4.193 4.518 -0.325 RESID 349 (C): C 173.282 173.282 173.249 0.033 RESID 349 (C): CA 63.320 63.320 59.386 3.934 RESID 349 (C): CB 28.119 28.119 26.961 1.158 RESID 349 (C): H 8.547 8.547 8.660 -0.113 RESID 350 (F): N 117.559 117.559 121.564 -4.005 RESID 350 (F): HA 5.248 5.248 5.281 -0.033 RESID 350 (F): C 174.684 174.684 175.940 -1.256 RESID 350 (F): CA 57.124 57.124 57.137 -0.013 RESID 350 (F): CB 40.153 40.153 40.315 -0.162 RESID 350 (F): H 8.412 8.412 8.247 0.165 RESID 351 (I): N 121.862 121.862 121.811 0.051 RESID 351 (I): HA 4.877 4.877 4.653 0.224 RESID 351 (I): C 173.775 173.775 174.942 -1.167 RESID 351 (I): CA 56.862 56.862 58.471 -1.609 RESID 351 (I): CB 40.043 40.043 37.820 2.223 RESID 351 (I): H 9.703 9.703 9.327 0.376 RESID 352 (Y): N 127.422 127.422 129.426 -2.004 RESID 352 (Y): HA 4.729 4.729 4.806 -0.077 RESID 352 (Y): C 173.208 173.208 173.953 -0.745 RESID 352 (Y): CB 41.940 41.940 41.099 0.841 RESID 352 (Y): H 9.395 9.395 9.192 0.203 RESID 353 (C): N 128.796 128.796 128.093 0.703 RESID 353 (C): HA 5.634 5.634 5.530 0.104 RESID 353 (C): C 172.038 172.038 172.541 -0.503 RESID 353 (C): CA 55.862 55.862 56.469 -0.608 RESID 353 (C): CB 29.687 29.687 30.149 -0.462 RESID 353 (C): H 8.709 8.709 8.631 0.078 RESID 354 (S): N 122.219 122.219 122.615 -0.396 RESID 354 (S): HA 5.574 5.574 5.161 0.413 RESID 354 (S): C 173.380 173.380 173.548 -0.168 RESID 354 (S): CA 56.788 56.788 56.178 0.610 RESID 354 (S): CB 67.119 67.119 65.175 1.944 RESID 354 (S): H 9.462 9.462 9.130 0.332 RESID 355 (N): N 114.875 114.875 120.217 -5.342 RESID 355 (N): HA 4.376 4.376 4.337 0.039 RESID 355 (N): C 174.593 174.593 173.899 0.694 RESID 355 (N): CA 53.733 53.733 54.080 -0.347 RESID 355 (N): CB 38.325 38.325 37.663 0.662 RESID 355 (N): H 8.566 8.566 8.538 0.028 RESID 356 (L): N 115.330 115.330 119.467 -4.137 RESID 356 (L): HA 4.252 4.252 4.429 -0.177 RESID 356 (L): CA 54.227 54.227 54.142 0.086 RESID 356 (L): CB 40.986 40.986 41.786 -0.800 RESID 356 (L): H 8.783 8.783 7.970 0.813 RESID 357 (P): HA 4.462 4.462 4.155 0.307 RESID 357 (P): CA 62.861 62.861 62.300 0.561 RESID 357 (P): CB 31.705 31.705 32.545 -0.840 RESID 358 (F): HA 4.477 4.477 4.515 -0.038 RESID 358 (F): CA 58.773 58.773 58.837 -0.064 RESID 358 (F): CB 37.249 37.249 38.451 -1.202 RESID 358 (F): H 9.179 9.179 8.332 0.847 RESID 359 (S): N 112.113 112.113 114.549 -2.436 RESID 359 (S): HA 4.322 4.322 4.533 -0.211 RESID 359 (S): C 174.469 174.469 174.788 -0.319 RESID 359 (S): CA 58.445 58.445 58.827 -0.382 RESID 359 (S): CB 63.157 63.157 62.873 0.284 RESID 359 (S): H 7.886 7.886 8.051 -0.165 RESID 360 (T): N 120.161 120.161 117.613 2.548 RESID 360 (T): HA 3.985 3.985 4.491 -0.506 RESID 360 (T): C 172.629 172.629 173.642 -1.013 RESID 360 (T): CA 65.828 65.828 64.196 1.632 RESID 360 (T): CB 69.263 69.263 69.941 -0.678 RESID 360 (T): H 7.578 7.578 7.456 0.122 RESID 361 (A): N 131.908 131.908 127.825 4.083 RESID 361 (A): HA 4.858 4.858 4.725 0.133 RESID 361 (A): C 178.432 178.432 177.498 0.934 RESID 361 (A): CB 21.595 21.595 21.277 0.318 RESID 361 (A): H 9.728 9.728 7.921 1.807 RESID 362 (R): N 123.089 123.089 119.775 3.314 RESID 362 (R): HA 3.742 3.742 3.992 -0.250 RESID 362 (R): C 178.911 178.911 177.835 1.076 RESID 362 (R): CA 61.052 61.052 59.865 1.187 RESID 362 (R): CB 29.222 29.222 30.137 -0.915 RESID 362 (R): H 9.146 9.146 8.815 0.331 RESID 363 (S): N 110.693 110.693 113.271 -2.578 RESID 363 (S): HA 4.245 4.245 4.422 -0.177 RESID 363 (S): C 177.428 177.428 175.735 1.693 RESID 363 (S): CA 61.746 61.746 61.117 0.629 RESID 363 (S): CB 61.841 61.841 62.613 -0.772 RESID 363 (S): H 8.542 8.542 8.363 0.179 RESID 364 (D): N 120.802 120.802 120.829 -0.027 RESID 364 (D): HA 4.506 4.506 4.659 -0.153 RESID 364 (D): C 178.851 178.851 177.292 1.559 RESID 364 (D): CA 57.314 57.314 55.733 1.581 RESID 364 (D): CB 41.201 41.201 41.088 0.113 RESID 364 (D): H 7.324 7.324 7.751 -0.427 RESID 365 (L): N 116.278 116.278 118.993 -2.715 RESID 365 (L): HA 3.986 3.986 4.146 -0.160 RESID 365 (L): C 179.427 179.427 178.097 1.330 RESID 365 (L): CA 57.272 57.272 57.463 -0.191 RESID 365 (L): CB 41.145 41.145 41.998 -0.854 RESID 365 (L): H 7.860 7.860 7.476 0.384 RESID 366 (F): N 117.171 117.171 116.744 0.427 RESID 366 (F): HA 3.865 3.865 4.303 -0.438 RESID 366 (F): C 178.806 178.806 177.677 1.129 RESID 366 (F): CA 62.476 62.476 60.905 1.571 RESID 366 (F): CB 38.288 38.288 37.733 0.555 RESID 366 (F): H 7.327 7.327 8.001 -0.674 RESID 367 (D): N 120.564 120.564 119.196 1.368 RESID 367 (D): HA 4.480 4.480 4.530 -0.050 RESID 367 (D): C 176.534 176.534 177.375 -0.841 RESID 367 (D): CA 57.056 57.056 57.440 -0.383 RESID 367 (D): CB 40.638 40.638 41.272 -0.634 RESID 367 (D): H 7.445 7.445 8.377 -0.932 RESID 368 (L): N 119.432 119.432 114.419 5.013 RESID 368 (L): HA 4.025 4.025 4.363 -0.338 RESID 368 (L): C 176.145 176.145 177.508 -1.363 RESID 368 (L): CA 56.873 56.873 55.514 1.359 RESID 368 (L): CB 43.319 43.319 42.270 1.049 RESID 368 (L): H 7.606 7.606 7.439 0.167 RESID 369 (F): N 112.071 112.071 118.259 -6.188 RESID 369 (F): HA 4.232 4.232 4.516 -0.284 RESID 369 (F): C 178.931 178.931 178.320 0.611 RESID 369 (F): CA 59.997 59.997 60.504 -0.506 RESID 369 (F): CB 38.252 38.252 39.654 -1.402 RESID 369 (F): H 8.345 8.345 8.476 -0.131 RESID 370 (G): N 112.888 112.888 107.753 5.135 RESID 370 (G): CA 47.798 47.798 47.386 0.412 RESID 370 (G): H 7.930 7.930 8.065 -0.135 RESID 371 (P): HA 4.303 4.303 4.608 -0.305 RESID 371 (P): C 177.165 177.165 176.793 0.372 RESID 371 (P): CA 64.983 64.983 63.586 1.397 RESID 371 (P): CB 31.938 31.938 31.512 0.426 RESID 372 (I): N 114.504 114.504 117.941 -3.437 RESID 372 (I): HA 3.768 3.768 4.172 -0.404 RESID 372 (I): C 175.350 175.350 176.611 -1.261 RESID 372 (I): CA 61.367 61.367 61.684 -0.318 RESID 372 (I): CB 37.369 37.369 38.028 -0.659 RESID 372 (I): H 6.958 6.958 8.034 -1.076 RESID 373 (G): N 104.318 104.318 105.377 -1.059 RESID 373 (G): C 170.883 170.883 172.507 -1.624 RESID 373 (G): CA 44.944 44.944 44.655 0.289 RESID 373 (G): H 7.378 7.378 7.840 -0.462 RESID 374 (K): N 117.509 117.509 122.588 -5.079 RESID 374 (K): HA 4.189 4.189 4.478 -0.289 RESID 374 (K): C 176.856 176.856 175.829 1.027 RESID 374 (K): CA 58.072 58.072 55.494 2.578 RESID 374 (K): CB 32.810 32.810 32.207 0.603 RESID 374 (K): H 8.142 8.142 8.549 -0.407 RESID 375 (I): N 128.142 128.142 127.002 1.140 RESID 375 (I): HA 4.034 4.034 3.194 0.840 RESID 375 (I): C 176.114 176.114 176.513 -0.399 RESID 375 (I): CA 60.410 60.410 62.239 -1.829 RESID 375 (I): CB 40.568 40.568 37.450 3.118 RESID 375 (I): H 8.618 8.618 8.308 0.310 RESID 376 (N): N 125.368 125.368 126.842 -1.474 RESID 376 (N): HA 4.741 4.741 4.675 0.066 RESID 376 (N): C 175.240 175.240 174.620 0.620 RESID 376 (N): CA 53.588 53.588 53.673 -0.085 RESID 376 (N): CB 39.260 39.260 39.987 -0.727 RESID 376 (N): H 8.887 8.887 8.864 0.023 RESID 377 (N): N 115.475 115.475 115.966 -0.491 RESID 377 (N): HA 4.583 4.583 4.808 -0.225 RESID 377 (N): C 171.812 171.812 172.344 -0.532 RESID 377 (N): CA 52.860 52.860 52.996 -0.136 RESID 377 (N): CB 45.153 45.153 42.020 3.133 RESID 377 (N): H 7.318 7.318 7.788 -0.470 RESID 378 (A): N 123.304 123.304 120.847 2.457 RESID 378 (A): HA 4.936 4.936 4.746 0.190 RESID 378 (A): C 174.171 174.171 174.680 -0.509 RESID 378 (A): CA 52.279 52.279 51.662 0.617 RESID 378 (A): CB 21.364 21.364 21.574 -0.210 RESID 378 (A): H 8.599 8.599 8.134 0.465 RESID 379 (E): N 115.865 115.865 118.724 -2.859 RESID 379 (E): HA 4.703 4.703 4.678 0.025 RESID 379 (E): C 175.279 175.279 174.470 0.809 RESID 379 (E): CA 53.706 53.706 54.975 -1.269 RESID 379 (E): CB 34.662 34.662 34.535 0.127 RESID 379 (E): H 8.281 8.281 8.810 -0.529 RESID 380 (L): N 121.221 121.221 122.030 -0.809 RESID 380 (L): HA 4.740 4.740 4.666 0.074 RESID 380 (L): C 177.196 177.196 176.670 0.526 RESID 380 (L): CA 53.694 53.694 53.718 -0.024 RESID 380 (L): CB 42.181 42.181 43.085 -0.904 RESID 380 (L): H 9.226 9.226 8.594 0.632 RESID 381 (K): N 125.411 125.411 124.592 0.819 RESID 381 (K): HA 4.661 4.661 4.444 0.217 RESID 381 (K): CA 53.835 53.835 54.641 -0.806 RESID 381 (K): CB 34.425 34.425 33.238 1.187 RESID 381 (K): H 8.666 8.666 8.445 0.221 RESID 382 (P): HA 4.892 4.892 4.375 0.517 RESID 382 (P): C 175.862 175.862 175.793 0.069 RESID 382 (P): CA 62.380 62.380 62.849 -0.469 RESID 382 (P): CB 33.002 33.002 32.354 0.648 RESID 383 (Q): N 116.126 116.126 118.513 -2.387 RESID 383 (Q): HA 4.674 4.674 4.500 0.174 RESID 383 (Q): CA 55.004 55.004 55.700 -0.696 RESID 383 (Q): CB 31.028 31.028 30.936 0.092 RESID 383 (Q): H 8.730 8.730 8.221 0.509 RESID 384 (E): N 122.808 122.808 126.692 -3.884 RESID 384 (E): HA 4.094 4.094 4.101 -0.007 RESID 384 (E): CA 59.023 59.023 58.746 0.277 RESID 384 (E): CB 30.110 30.110 29.431 0.679 RESID 384 (E): H 8.775 8.775 9.013 -0.238 RESID 385 (N): N 116.384 116.384 116.215 0.169 RESID 385 (N): HA 4.521 4.521 4.662 -0.141 RESID 385 (N): C 176.919 176.919 176.053 0.866 RESID 385 (N): CA 53.173 53.173 53.005 0.168 RESID 385 (N): CB 37.502 37.502 38.710 -1.208 RESID 385 (N): H 8.669 8.669 7.998 0.671 RESID 386 (G): N 106.569 106.569 107.020 -0.451 RESID 386 (G): C 174.412 174.412 174.013 0.399 RESID 386 (G): CA 45.845 45.845 45.453 0.392 RESID 386 (G): H 8.202 8.202 7.871 0.331 RESID 387 (Q): N 120.270 120.270 120.441 -0.171 RESID 387 (Q): HA 4.590 4.590 4.486 0.104 RESID 387 (Q): CA 53.497 53.497 53.039 0.458 RESID 387 (Q): CB 27.754 27.754 29.138 -1.384 RESID 387 (Q): H 7.998 7.998 8.010 -0.012 RESID 388 (P): HA 4.526 4.526 4.489 0.037 RESID 388 (P): C 176.554 176.554 177.199 -0.645 RESID 388 (P): CA 63.055 63.055 62.970 0.085 RESID 388 (P): CB 32.368 32.368 32.705 -0.337 RESID 389 (T): N 108.985 108.985 116.503 -7.518 RESID 389 (T): HA 4.292 4.292 4.376 -0.084 RESID 389 (T): C 177.599 177.599 176.159 1.440 RESID 389 (T): CA 61.723 61.723 62.130 -0.408 RESID 389 (T): CB 71.140 71.140 69.293 1.847 RESID 389 (T): H 8.449 8.449 8.742 -0.293 RESID 390 (G): N 113.310 113.310 109.362 3.948 RESID 390 (G): C 172.086 172.086 173.518 -1.432 RESID 390 (G): CA 46.834 46.834 45.299 1.535 RESID 390 (G): H 9.049 9.049 8.744 0.305 RESID 391 (V): N 119.036 119.036 120.583 -1.547 RESID 391 (V): HA 5.171 5.171 4.841 0.330 RESID 391 (V): C 174.787 174.787 174.309 0.478 RESID 391 (V): CA 60.070 60.070 61.033 -0.963 RESID 391 (V): CB 34.197 34.197 35.013 -0.816 RESID 391 (V): H 7.809 7.809 7.533 0.276 RESID 392 (A): N 126.730 126.730 128.915 -2.185 RESID 392 (A): HA 5.112 5.112 5.233 -0.121 RESID 392 (A): C 174.237 174.237 175.212 -0.975 RESID 392 (A): CA 49.720 49.720 49.576 0.144 RESID 392 (A): CB 25.613 25.613 22.212 3.401 RESID 392 (A): H 9.107 9.107 8.941 0.166 RESID 393 (V): N 117.635 117.635 120.628 -2.993 RESID 393 (V): HA 4.950 4.950 5.114 -0.164 RESID 393 (V): C 174.280 174.280 175.118 -0.838 RESID 393 (V): CA 60.457 60.457 61.200 -0.743 RESID 393 (V): CB 34.420 34.420 34.270 0.150 RESID 393 (V): H 8.300 8.300 9.050 -0.750 RESID 394 (V): N 126.499 126.499 124.726 1.773 RESID 394 (V): HA 4.213 4.213 4.781 -0.568 RESID 394 (V): C 172.839 172.839 174.432 -1.593 RESID 394 (V): CA 60.812 60.812 60.426 0.386 RESID 394 (V): CB 34.885 34.885 36.056 -1.171 RESID 394 (V): H 8.745 8.745 9.105 -0.360 RESID 395 (E): N 127.182 127.182 122.251 4.931 RESID 395 (E): HA 4.341 4.341 4.998 -0.657 RESID 395 (E): C 175.731 175.731 174.382 1.349 RESID 395 (E): CA 53.829 53.829 54.896 -1.067 RESID 395 (E): CB 32.740 32.740 34.120 -1.379 RESID 395 (E): H 8.859 8.859 8.881 -0.022 RESID 396 (Y): N 128.326 128.326 125.815 2.511 RESID 396 (Y): HA 4.678 4.678 4.929 -0.251 RESID 396 (Y): C 175.308 175.308 175.419 -0.111 RESID 396 (Y): CA 59.814 59.814 57.635 2.179 RESID 396 (Y): CB 39.262 39.262 41.859 -2.597 RESID 396 (Y): H 8.447 8.447 8.653 -0.206 RESID 397 (E): N 120.666 120.666 121.732 -1.066 RESID 397 (E): HA 4.092 4.092 4.164 -0.072 RESID 397 (E): C 175.741 175.741 176.017 -0.276 RESID 397 (E): CA 58.906 58.906 58.769 0.137 RESID 397 (E): CB 30.293 30.293 30.548 -0.255 RESID 397 (E): H 7.903 7.903 8.690 -0.787 RESID 398 (N): N 115.019 115.019 114.487 0.532 RESID 398 (N): HA 5.046 5.046 4.917 0.129 RESID 398 (N): C 175.515 175.515 175.266 0.249 RESID 398 (N): CA 51.740 51.740 52.183 -0.443 RESID 398 (N): CB 40.642 40.642 41.147 -0.505 RESID 398 (N): H 9.397 9.397 7.887 1.510 RESID 399 (L): N 128.010 128.010 122.893 5.117 RESID 399 (L): HA 4.044 4.044 4.313 -0.269 RESID 399 (L): C 177.676 177.676 178.448 -0.772 RESID 399 (L): CA 58.347 58.347 58.018 0.329 RESID 399 (L): CB 42.456 42.456 41.778 0.678 RESID 399 (L): H 8.654 8.654 8.928 -0.274 RESID 400 (V): N 110.788 110.788 114.970 -4.182 RESID 400 (V): HA 4.054 4.054 3.783 0.271 RESID 400 (V): C 177.821 177.821 177.419 0.402 RESID 400 (V): CA 64.440 64.440 66.124 -1.684 RESID 400 (V): CB 31.257 31.257 31.224 0.033 RESID 400 (V): H 7.925 7.925 8.001 -0.076 RESID 401 (D): N 122.075 122.075 121.131 0.944 RESID 401 (D): HA 4.432 4.432 4.311 0.121 RESID 401 (D): C 176.801 176.801 177.695 -0.894 RESID 401 (D): CA 56.569 56.569 56.886 -0.317 RESID 401 (D): CB 39.589 39.589 40.580 -0.991 RESID 401 (D): H 7.163 7.163 7.626 -0.463 RESID 402 (A): N 123.673 123.673 122.815 0.858 RESID 402 (A): HA 3.680 3.680 3.587 0.093 RESID 402 (A): C 179.290 179.290 178.763 0.527 RESID 402 (A): CA 55.829 55.829 54.940 0.889 RESID 402 (A): CB 18.024 18.024 18.487 -0.463 RESID 402 (A): H 7.040 7.040 7.775 -0.735 RESID 403 (D): N 115.375 115.375 119.078 -3.703 RESID 403 (D): HA 4.264 4.264 4.347 -0.083 RESID 403 (D): C 179.556 179.556 178.361 1.195 RESID 403 (D): CA 57.170 57.170 57.311 -0.141 RESID 403 (D): CB 40.371 40.371 41.008 -0.637 RESID 403 (D): H 8.143 8.143 8.092 0.051 RESID 404 (F): N 120.618 120.618 119.756 0.862 RESID 404 (F): HA 4.352 4.352 4.131 0.221 RESID 404 (F): C 176.521 176.521 177.558 -1.037 RESID 404 (F): CA 60.078 60.078 61.713 -1.635 RESID 404 (F): CB 38.732 38.732 38.937 -0.205 RESID 404 (F): H 7.969 7.969 7.932 0.037 RESID 405 (C): N 120.485 120.485 117.657 2.828 RESID 405 (C): HA 3.716 3.716 3.928 -0.212 RESID 405 (C): C 176.162 176.162 176.886 -0.724 RESID 405 (C): CA 63.307 63.307 63.886 -0.580 RESID 405 (C): CB 26.159 26.159 26.081 0.078 RESID 405 (C): H 8.469 8.469 7.791 0.678 RESID 406 (I): N 116.809 116.809 118.157 -1.348 RESID 406 (I): HA 3.320 3.320 3.786 -0.466 RESID 406 (I): C 178.177 178.177 177.673 0.504 RESID 406 (I): CA 65.410 65.410 64.292 1.118 RESID 406 (I): CB 38.091 38.091 37.239 0.852 RESID 406 (I): H 7.326 7.326 7.252 0.074 RESID 407 (Q): N 116.691 116.691 118.142 -1.451 RESID 407 (Q): HA 3.932 3.932 4.078 -0.146 RESID 407 (Q): C 178.126 178.126 177.450 0.676 RESID 407 (Q): CA 58.698 58.698 57.914 0.784 RESID 407 (Q): CB 28.988 28.988 28.254 0.734 RESID 407 (Q): H 7.372 7.372 7.818 -0.446 RESID 408 (K): N 116.463 116.463 117.159 -0.696 RESID 408 (K): HA 4.103 4.103 4.169 -0.066 RESID 408 (K): C 178.435 178.435 177.800 0.635 RESID 408 (K): CA 57.639 57.639 58.123 -0.484 RESID 408 (K): CB 33.506 33.506 33.429 0.077 RESID 408 (K): H 8.554 8.554 7.889 0.665 RESID 409 (L): N 114.998 114.998 115.575 -0.577 RESID 409 (L): HA 4.525 4.525 4.215 0.310 RESID 409 (L): C 177.486 177.486 177.210 0.276 RESID 409 (L): CA 54.712 54.712 54.904 -0.192 RESID 409 (L): CB 43.404 43.404 41.821 1.583 RESID 409 (L): H 8.490 8.490 7.943 0.547 RESID 410 (N): N 118.029 118.029 118.911 -0.882 RESID 410 (N): HA 4.506 4.506 4.618 -0.112 RESID 410 (N): C 177.314 177.314 174.786 2.528 RESID 410 (N): CA 56.026 56.026 53.509 2.517 RESID 410 (N): CB 38.405 38.405 37.085 1.320 RESID 410 (N): H 7.682 7.682 8.388 -0.706 RESID 411 (N): N 122.018 122.018 114.086 7.932 RESID 411 (N): HA 4.445 4.445 4.561 -0.116 RESID 411 (N): C 175.464 175.464 174.367 1.097 RESID 411 (N): CA 55.517 55.517 53.599 1.918 RESID 411 (N): CB 37.801 37.801 38.204 -0.403 RESID 411 (N): H 9.100 9.100 8.229 0.871 RESID 412 (Y): N 122.658 122.658 123.802 -1.144 RESID 412 (Y): HA 4.299 4.299 4.343 -0.044 RESID 412 (Y): C 174.194 174.194 174.827 -0.633 RESID 412 (Y): CA 58.425 58.425 59.562 -1.137 RESID 412 (Y): CB 40.700 40.700 38.724 1.976 RESID 412 (Y): H 8.023 8.023 7.937 0.086 RESID 413 (N): N 125.649 125.649 127.036 -1.387 RESID 413 (N): HA 4.768 4.768 4.967 -0.199 RESID 413 (N): C 172.571 172.571 174.009 -1.438 RESID 413 (N): CB 38.305 38.305 39.001 -0.696 RESID 413 (N): H 7.752 7.752 8.299 -0.547 RESID 414 (Y): N 129.272 129.272 125.656 3.616 RESID 414 (Y): HA 4.748 4.748 4.430 0.318 RESID 414 (Y): C 175.108 175.108 175.456 -0.348 RESID 414 (Y): CB 40.837 40.837 41.359 -0.522 RESID 414 (Y): H 8.886 8.886 8.846 0.040 RESID 415 (G): N 115.011 115.011 115.596 -0.585 RESID 415 (G): C 175.043 175.043 174.976 0.067 RESID 415 (G): CA 46.805 46.805 45.202 1.603 RESID 415 (G): H 8.537 8.537 8.483 0.054 RESID 416 (G): N 104.798 104.798 107.393 -2.595 RESID 416 (G): C 174.338 174.338 174.314 0.024 RESID 416 (G): CA 45.058 45.058 44.646 0.412 RESID 416 (G): H 7.790 7.790 8.050 -0.260 RESID 417 (C): N 120.490 120.490 121.403 -0.913 RESID 417 (C): HA 4.484 4.484 4.616 -0.132 RESID 417 (C): C 173.147 173.147 174.483 -1.336 RESID 417 (C): CA 58.131 58.131 57.657 0.474 RESID 417 (C): CB 30.636 30.636 28.914 1.722 RESID 417 (C): H 7.554 7.554 7.730 -0.176 RESID 418 (S): N 117.407 117.407 120.637 -3.230 RESID 418 (S): HA 4.653 4.653 4.810 -0.157 RESID 418 (S): C 175.139 175.139 174.259 0.880 RESID 418 (S): CA 57.067 57.067 57.659 -0.592 RESID 418 (S): CB 62.571 62.571 63.392 -0.821 RESID 418 (S): H 8.395 8.395 8.674 -0.279 RESID 419 (L): N 129.091 129.091 129.595 -0.504 RESID 419 (L): HA 4.341 4.341 4.560 -0.219 RESID 419 (L): C 177.225 177.225 176.280 0.945 RESID 419 (L): CA 56.258 56.258 54.963 1.295 RESID 419 (L): CB 42.033 42.033 42.466 -0.433 RESID 419 (L): H 9.033 9.033 8.890 0.143 RESID 420 (Q): N 120.940 120.940 120.679 0.261 RESID 420 (Q): HA 5.014 5.014 5.069 -0.055 RESID 420 (Q): C 175.116 175.116 175.280 -0.164 RESID 420 (Q): CA 54.237 54.237 53.661 0.576 RESID 420 (Q): CB 29.100 29.100 30.636 -1.536 RESID 420 (Q): H 8.241 8.241 8.649 -0.408 RESID 421 (I): N 126.540 126.540 124.151 2.389 RESID 421 (I): HA 5.344 5.344 5.355 -0.011 RESID 421 (I): C 173.854 173.854 175.295 -1.441 RESID 421 (I): CA 59.574 59.574 59.402 0.172 RESID 421 (I): CB 40.541 40.541 41.278 -0.737 RESID 421 (I): H 8.741 8.741 9.165 -0.424 RESID 422 (S): N 119.871 119.871 119.714 0.157 RESID 422 (S): HA 4.529 4.529 4.783 -0.254 RESID 422 (S): C 173.629 173.629 172.526 1.103 RESID 422 (S): CA 56.844 56.844 56.889 -0.045 RESID 422 (S): CB 66.225 66.225 65.483 0.743 RESID 422 (S): H 9.059 9.059 9.166 -0.107 RESID 423 (Y): N 118.624 118.624 120.883 -2.259 RESID 423 (Y): HA 4.907 4.907 4.834 0.073 RESID 423 (Y): C 176.598 176.598 176.535 0.063 RESID 423 (Y): CA 59.203 59.203 59.334 -0.131 RESID 423 (Y): CB 38.303 38.303 39.644 -1.341 RESID 423 (Y): H 8.199 8.199 8.682 -0.483 RESID 424 (A): N 124.195 124.195 129.022 -4.827 RESID 424 (A): HA 4.544 4.544 4.853 -0.309 RESID 424 (A): C 177.120 177.120 177.195 -0.075 RESID 424 (A): CA 51.836 51.836 51.817 0.019 RESID 424 (A): CB 20.106 20.106 19.361 0.745 RESID 424 (A): H 9.262 9.262 8.792 0.470 RESID 425 (R): N 122.152 122.152 126.345 -4.193 RESID 425 (R): HA 4.502 4.502 4.116 0.386 RESID 425 (R): C 174.676 174.676 176.169 -1.493 RESID 425 (R): CA 54.885 54.885 58.690 -3.805 RESID 425 (R): CB 32.669 32.669 30.828 1.841 RESID 425 (R): H 9.267 9.267 8.544 0.723 RESID 426 (R): N 126.084 126.084 119.580 6.504 RESID 426 (R): HA 4.658 4.658 4.446 0.212 RESID 426 (R): C 174.748 174.748 174.910 -0.162 RESID 426 (R): CA 55.370 55.370 54.274 1.096 RESID 426 (R): CB 31.433 31.433 28.392 3.041 RESID 426 (R): H 8.598 8.598 8.110 0.488 N HA C CA CB H RESID 329 (H): ----- -0.180 0.651 1.278 0.130 ----- RESID 330 (I): 2.095 -0.175 -0.894 0.375 -1.135 -0.391 RESID 331 (D): 0.244 0.372 -0.572 -2.262 1.504 -0.541 RESID 332 (E): 3.821 0.078 -0.655 -0.220 0.579 0.426 RESID 333 (T): 0.963 -0.125 0.841 0.542 0.138 0.041 RESID 334 (A): 2.696 -0.146 1.632 0.772 0.413 0.218 RESID 335 (A): 0.246 -0.234 0.077 0.208 -0.488 0.386 RESID 336 (K): -2.703 0.109 0.420 -0.675 -0.075 0.486 RESID 337 (F): 2.585 -0.026 -0.546 0.814 1.154 -0.221 RESID 338 (T): -7.173 -0.322 0.069 -0.493 -0.070 -0.272 RESID 339 (E): 2.446 -0.110 0.104 1.197 -0.440 -0.739 RESID 340 (G): 1.129 ----- -1.006 0.889 ----- 0.367 RESID 341 (V): -4.070 0.388 -0.120 0.248 -0.829 -0.040 RESID 342 (N): 6.489 0.057 ----- ----- 2.059 0.776 RESID 343 (P): ----- -0.044 0.139 -0.985 -0.249 ----- RESID 344 (G): -1.866 ----- 1.731 2.367 ----- -0.054 RESID 345 (G): 0.702 ----- -0.467 0.237 ----- 0.843 RESID 346 (D): 0.549 0.347 -0.812 -1.737 0.811 0.394 RESID 347 (R): 0.100 -1.680 0.095 0.908 2.544 -0.328 RESID 348 (N): 1.201 -0.144 -4.874 -0.877 -1.813 -0.797 RESID 349 (C): 2.486 -0.325 0.033 3.934 1.158 -0.113 RESID 350 (F): -4.005 -0.033 -1.256 -0.013 -0.162 0.165 RESID 351 (I): 0.051 0.224 -1.167 -1.609 2.223 0.376 RESID 352 (Y): -2.004 -0.077 -0.745 ----- 0.841 0.203 RESID 353 (C): 0.703 0.104 -0.503 -0.608 -0.462 0.078 RESID 354 (S): -0.396 0.413 -0.168 0.610 1.944 0.332 RESID 355 (N): -5.342 0.039 0.694 -0.347 0.662 0.028 RESID 356 (L): -4.137 -0.177 ----- 0.086 -0.800 0.813 RESID 357 (P): ----- 0.307 ----- 0.561 -0.840 ----- RESID 358 (F): ----- -0.038 ----- -0.064 -1.202 0.847 RESID 359 (S): -2.436 -0.211 -0.319 -0.382 0.284 -0.165 RESID 360 (T): 2.548 -0.506 -1.013 1.632 -0.678 0.122 RESID 361 (A): 4.083 0.133 0.934 ----- 0.318 1.807 RESID 362 (R): 3.314 -0.250 1.076 1.187 -0.915 0.331 RESID 363 (S): -2.578 -0.177 1.693 0.629 -0.772 0.179 RESID 364 (D): -0.027 -0.153 1.559 1.581 0.113 -0.427 RESID 365 (L): -2.715 -0.160 1.330 -0.191 -0.854 0.384 RESID 366 (F): 0.427 -0.438 1.129 1.571 0.555 -0.674 RESID 367 (D): 1.368 -0.050 -0.841 -0.383 -0.634 -0.932 RESID 368 (L): 5.013 -0.338 -1.363 1.359 1.049 0.167 RESID 369 (F): -6.188 -0.284 0.611 -0.506 -1.402 -0.131 RESID 370 (G): 5.135 ----- ----- 0.412 ----- -0.135 RESID 371 (P): ----- -0.305 0.372 1.397 0.426 ----- RESID 372 (I): -3.437 -0.404 -1.261 -0.318 -0.659 -1.076 RESID 373 (G): -1.059 ----- -1.624 0.289 ----- -0.462 RESID 374 (K): -5.079 -0.289 1.027 2.578 0.603 -0.407 RESID 375 (I): 1.140 0.840 -0.399 -1.829 3.118 0.310 RESID 376 (N): -1.474 0.066 0.620 -0.085 -0.727 0.023 RESID 377 (N): -0.491 -0.225 -0.532 -0.136 3.133 -0.470 RESID 378 (A): 2.457 0.190 -0.509 0.617 -0.210 0.465 RESID 379 (E): -2.859 0.025 0.809 -1.269 0.127 -0.529 RESID 380 (L): -0.809 0.074 0.526 -0.024 -0.904 0.632 RESID 381 (K): 0.819 0.217 ----- -0.806 1.187 0.221 RESID 382 (P): ----- 0.517 0.069 -0.469 0.648 ----- RESID 383 (Q): -2.387 0.174 ----- -0.696 0.092 0.509 RESID 384 (E): -3.884 -0.007 ----- 0.277 0.679 -0.238 RESID 385 (N): 0.169 -0.141 0.866 0.168 -1.208 0.671 RESID 386 (G): -0.451 ----- 0.399 0.392 ----- 0.331 RESID 387 (Q): -0.171 0.104 ----- 0.458 -1.384 -0.012 RESID 388 (P): ----- 0.037 -0.645 0.085 -0.337 ----- RESID 389 (T): -7.518 -0.084 1.440 -0.408 1.847 -0.293 RESID 390 (G): 3.948 ----- -1.432 1.535 ----- 0.305 RESID 391 (V): -1.547 0.330 0.478 -0.963 -0.816 0.276 RESID 392 (A): -2.185 -0.121 -0.975 0.144 3.401 0.166 RESID 393 (V): -2.993 -0.164 -0.838 -0.743 0.150 -0.750 RESID 394 (V): 1.773 -0.568 -1.593 0.386 -1.171 -0.360 RESID 395 (E): 4.931 -0.657 1.349 -1.067 -1.379 -0.022 RESID 396 (Y): 2.511 -0.251 -0.111 2.179 -2.597 -0.206 RESID 397 (E): -1.066 -0.072 -0.276 0.137 -0.255 -0.787 RESID 398 (N): 0.532 0.129 0.249 -0.443 -0.505 1.510 RESID 399 (L): 5.117 -0.269 -0.772 0.329 0.678 -0.274 RESID 400 (V): -4.182 0.271 0.402 -1.684 0.033 -0.076 RESID 401 (D): 0.944 0.121 -0.894 -0.317 -0.991 -0.463 RESID 402 (A): 0.858 0.093 0.527 0.889 -0.463 -0.735 RESID 403 (D): -3.703 -0.083 1.195 -0.141 -0.637 0.051 RESID 404 (F): 0.862 0.221 -1.037 -1.635 -0.205 0.037 RESID 405 (C): 2.828 -0.212 -0.724 -0.580 0.078 0.678 RESID 406 (I): -1.348 -0.466 0.504 1.118 0.852 0.074 RESID 407 (Q): -1.451 -0.146 0.676 0.784 0.734 -0.446 RESID 408 (K): -0.696 -0.066 0.635 -0.484 0.077 0.665 RESID 409 (L): -0.577 0.310 0.276 -0.192 1.583 0.547 RESID 410 (N): -0.882 -0.112 2.528 2.517 1.320 -0.706 RESID 411 (N): 7.932 -0.116 1.097 1.918 -0.403 0.871 RESID 412 (Y): -1.144 -0.044 -0.633 -1.137 1.976 0.086 RESID 413 (N): -1.387 -0.199 -1.438 ----- -0.696 -0.547 RESID 414 (Y): 3.616 0.318 -0.348 ----- -0.522 0.040 RESID 415 (G): -0.585 ----- 0.067 1.603 ----- 0.054 RESID 416 (G): -2.595 ----- 0.024 0.412 ----- -0.260 RESID 417 (C): -0.913 -0.132 -1.336 0.474 1.722 -0.176 RESID 418 (S): -3.230 -0.157 0.880 -0.592 -0.821 -0.279 RESID 419 (L): -0.504 -0.219 0.945 1.295 -0.433 0.143 RESID 420 (Q): 0.261 -0.055 -0.164 0.576 -1.536 -0.408 RESID 421 (I): 2.389 -0.011 -1.441 0.172 -0.737 -0.424 RESID 422 (S): 0.157 -0.254 1.103 -0.045 0.743 -0.107 RESID 423 (Y): -2.259 0.073 0.063 -0.131 -1.341 -0.483 RESID 424 (A): -4.827 -0.309 -0.075 0.019 0.745 0.470 RESID 425 (R): -4.193 0.386 -1.493 -3.805 1.841 0.723 RESID 426 (R): 6.504 0.212 -0.162 1.096 3.041 0.488 DATA CS_STAT_INFO N RMS: 3.057 ppm Count: 91 Average Difference: 0.191 +/- 3.068 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 108 Average Difference: 0.010 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 89 Average Difference: 0.046 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 94 Average Difference: -0.165 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 90 Average Difference: -0.171 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 92 Average Difference: -0.034 +/- 0.514 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.531 -0.002 RESID 328 (S): CA 58.118 58.118 57.724 0.394 RESID 328 (S): CB 64.117 64.117 64.497 -0.380 RESID 329 (H): HA 4.654 4.654 4.670 -0.016 RESID 329 (H): C 173.744 173.744 175.661 -1.917 RESID 329 (H): CA 56.885 56.885 56.753 0.132 RESID 329 (H): CB 30.774 30.774 30.516 0.258 RESID 330 (I): N 122.460 122.460 119.968 2.492 RESID 330 (I): HA 4.082 4.082 3.981 0.101 RESID 330 (I): C 175.646 175.646 174.720 0.926 RESID 330 (I): CA 61.398 61.398 61.655 -0.257 RESID 330 (I): CB 38.970 38.970 38.922 0.048 RESID 330 (I): H 8.061 8.061 8.191 -0.130 RESID 331 (D): N 124.249 124.249 116.809 7.440 RESID 331 (D): HA 4.660 4.660 4.612 0.048 RESID 331 (D): C 176.442 176.442 177.100 -0.658 RESID 331 (D): CA 54.302 54.302 54.284 0.018 RESID 331 (D): CB 41.269 41.269 40.935 0.334 RESID 331 (D): H 8.410 8.410 7.789 0.621 RESID 332 (E): N 123.804 123.804 120.422 3.382 RESID 332 (E): HA 4.228 4.228 4.150 0.078 RESID 332 (E): C 177.825 177.825 177.957 -0.132 RESID 332 (E): CA 58.320 58.320 59.069 -0.749 RESID 332 (E): CB 30.092 30.092 28.823 1.269 RESID 332 (E): H 8.545 8.545 8.846 -0.301 RESID 333 (T): N 116.117 116.117 116.532 -0.415 RESID 333 (T): HA 4.011 4.011 4.171 -0.160 RESID 333 (T): C 176.332 176.332 175.721 0.611 RESID 333 (T): CA 65.479 65.479 65.473 0.006 RESID 333 (T): CB 68.808 68.808 68.106 0.702 RESID 333 (T): H 8.226 8.226 8.253 -0.027 RESID 334 (A): N 125.189 125.189 122.672 2.517 RESID 334 (A): HA 3.999 3.999 4.240 -0.241 RESID 334 (A): C 180.271 180.271 178.284 1.987 RESID 334 (A): CA 55.469 55.469 53.978 1.491 RESID 334 (A): CB 18.601 18.601 18.148 0.454 RESID 334 (A): H 8.273 8.273 8.047 0.226 RESID 335 (A): N 121.487 121.487 121.171 0.316 RESID 335 (A): HA 3.902 3.902 4.169 -0.267 RESID 335 (A): C 179.157 179.157 179.029 0.128 RESID 335 (A): CA 55.039 55.039 54.455 0.584 RESID 335 (A): CB 18.180 18.180 18.999 -0.819 RESID 335 (A): H 8.369 8.369 7.454 0.915 RESID 336 (K): N 116.913 116.913 119.313 -2.400 RESID 336 (K): HA 4.131 4.131 4.029 0.102 RESID 336 (K): C 178.777 178.777 178.411 0.366 RESID 336 (K): CA 58.398 58.398 59.049 -0.651 RESID 336 (K): CB 32.169 32.169 32.359 -0.190 RESID 336 (K): H 8.035 8.035 7.497 0.538 RESID 337 (F): N 118.691 118.691 115.842 2.849 RESID 337 (F): HA 4.337 4.337 4.326 0.011 RESID 337 (F): C 175.524 175.524 176.197 -0.673 RESID 337 (F): CA 60.902 60.902 60.276 0.625 RESID 337 (F): CB 40.583 40.583 39.367 1.216 RESID 337 (F): H 8.163 8.163 8.323 -0.160 RESID 338 (T): N 100.949 100.949 108.237 -7.288 RESID 338 (T): HA 4.053 4.053 4.314 -0.261 RESID 338 (T): C 174.723 174.723 174.633 0.090 RESID 338 (T): CA 61.710 61.710 62.514 -0.804 RESID 338 (T): CB 70.426 70.426 70.421 0.005 RESID 338 (T): H 7.441 7.441 7.802 -0.361 RESID 339 (E): N 125.851 125.851 123.282 2.569 RESID 339 (E): HA 4.125 4.125 4.188 -0.063 RESID 339 (E): C 177.485 177.485 177.399 0.086 RESID 339 (E): CA 58.023 58.023 57.101 0.922 RESID 339 (E): CB 29.486 29.486 29.834 -0.348 RESID 339 (E): H 7.454 7.454 7.979 -0.525 RESID 340 (G): N 114.957 114.957 113.866 1.091 RESID 340 (G): C 173.236 173.236 174.072 -0.836 RESID 340 (G): CA 46.021 46.021 45.066 0.955 RESID 340 (G): H 9.007 9.007 8.610 0.397 RESID 341 (V): N 117.477 117.477 121.991 -4.514 RESID 341 (V): HA 4.436 4.436 4.070 0.366 RESID 341 (V): C 174.547 174.547 174.811 -0.264 RESID 341 (V): CA 62.563 62.563 62.678 -0.115 RESID 341 (V): CB 31.667 31.667 32.227 -0.560 RESID 341 (V): H 7.237 7.237 7.245 -0.008 RESID 342 (N): N 127.142 127.142 122.251 4.891 RESID 342 (N): HA 4.854 4.854 4.895 -0.041 RESID 342 (N): CB 42.265 42.265 40.190 2.075 RESID 342 (N): H 8.774 8.774 8.059 0.715 RESID 343 (P): HA 3.986 3.986 3.852 0.134 RESID 343 (P): C 177.433 177.433 177.184 0.249 RESID 343 (P): CA 61.945 61.945 62.528 -0.583 RESID 343 (P): CB 31.810 31.810 32.014 -0.204 RESID 344 (G): N 104.635 104.635 110.367 -5.732 RESID 344 (G): C 176.810 176.810 175.486 1.324 RESID 344 (G): CA 47.617 47.617 45.236 2.381 RESID 344 (G): H 8.084 8.084 8.703 -0.619 RESID 345 (G): N 108.317 108.317 107.764 0.553 RESID 345 (G): C 173.452 173.452 173.629 -0.177 RESID 345 (G): CA 44.413 44.413 45.179 -0.766 RESID 345 (G): H 8.933 8.933 8.014 0.919 RESID 346 (D): N 118.647 118.647 118.630 0.017 RESID 346 (D): HA 4.635 4.635 4.132 0.503 RESID 346 (D): C 174.546 174.546 174.488 0.058 RESID 346 (D): CA 53.301 53.301 54.824 -1.523 RESID 346 (D): CB 42.015 42.015 40.648 1.367 RESID 346 (D): H 8.233 8.233 8.089 0.144 RESID 347 (R): N 120.155 120.155 118.609 1.546 RESID 347 (R): HA 1.291 1.291 3.002 -1.711 RESID 347 (R): C 175.352 175.352 174.746 0.606 RESID 347 (R): CA 57.308 57.308 56.698 0.610 RESID 347 (R): CB 30.369 30.369 27.677 2.692 RESID 347 (R): H 7.957 7.957 7.503 0.454 RESID 348 (N): N 122.972 122.972 115.152 7.820 RESID 348 (N): HA 4.597 4.597 4.561 0.036 RESID 348 (N): C 170.699 170.699 175.317 -4.618 RESID 348 (N): CA 53.554 53.554 54.021 -0.467 RESID 348 (N): CB 38.940 38.940 39.611 -0.671 RESID 348 (N): H 7.257 7.257 8.037 -0.780 RESID 349 (C): N 113.504 113.504 111.788 1.716 RESID 349 (C): HA 4.193 4.193 4.651 -0.458 RESID 349 (C): C 173.282 173.282 173.491 -0.209 RESID 349 (C): CA 63.320 63.320 58.704 4.616 RESID 349 (C): CB 28.119 28.119 28.034 0.085 RESID 349 (C): H 8.547 8.547 7.959 0.588 RESID 350 (F): N 117.559 117.559 122.054 -4.495 RESID 350 (F): HA 5.248 5.248 5.292 -0.044 RESID 350 (F): C 174.684 174.684 175.650 -0.966 RESID 350 (F): CA 57.124 57.124 57.440 -0.316 RESID 350 (F): CB 40.153 40.153 41.093 -0.940 RESID 350 (F): H 8.412 8.412 8.774 -0.362 RESID 351 (I): N 121.862 121.862 121.657 0.205 RESID 351 (I): HA 4.877 4.877 4.637 0.240 RESID 351 (I): C 173.775 173.775 174.864 -1.089 RESID 351 (I): CA 56.862 56.862 58.567 -1.705 RESID 351 (I): CB 40.043 40.043 38.024 2.019 RESID 351 (I): H 9.703 9.703 9.261 0.442 RESID 352 (Y): N 127.422 127.422 128.501 -1.079 RESID 352 (Y): HA 4.729 4.729 5.098 -0.369 RESID 352 (Y): C 173.208 173.208 173.659 -0.451 RESID 352 (Y): CB 41.940 41.940 41.906 0.034 RESID 352 (Y): H 9.395 9.395 9.224 0.171 RESID 353 (C): N 128.796 128.796 128.168 0.628 RESID 353 (C): HA 5.634 5.634 5.561 0.073 RESID 353 (C): C 172.038 172.038 172.494 -0.456 RESID 353 (C): CA 55.862 55.862 55.917 -0.055 RESID 353 (C): CB 29.687 29.687 30.051 -0.364 RESID 353 (C): H 8.709 8.709 8.435 0.274 RESID 354 (S): N 122.219 122.219 123.288 -1.069 RESID 354 (S): HA 5.574 5.574 5.300 0.274 RESID 354 (S): C 173.380 173.380 174.150 -0.770 RESID 354 (S): CA 56.788 56.788 56.359 0.429 RESID 354 (S): CB 67.119 67.119 66.274 0.845 RESID 354 (S): H 9.462 9.462 9.275 0.187 RESID 355 (N): N 114.875 114.875 117.920 -3.045 RESID 355 (N): HA 4.376 4.376 4.362 0.014 RESID 355 (N): C 174.593 174.593 174.185 0.408 RESID 355 (N): CA 53.733 53.733 54.099 -0.366 RESID 355 (N): CB 38.325 38.325 37.687 0.638 RESID 355 (N): H 8.566 8.566 8.530 0.036 RESID 356 (L): N 115.330 115.330 119.643 -4.313 RESID 356 (L): HA 4.252 4.252 4.414 -0.162 RESID 356 (L): CA 54.227 54.227 54.176 0.051 RESID 356 (L): CB 40.986 40.986 41.755 -0.769 RESID 356 (L): H 8.783 8.783 7.847 0.936 RESID 357 (P): HA 4.462 4.462 4.217 0.245 RESID 357 (P): CA 62.861 62.861 62.325 0.536 RESID 357 (P): CB 31.705 31.705 32.714 -1.009 RESID 358 (F): HA 4.477 4.477 4.490 -0.013 RESID 358 (F): CA 58.773 58.773 58.272 0.501 RESID 358 (F): CB 37.249 37.249 38.113 -0.864 RESID 358 (F): H 9.179 9.179 8.280 0.899 RESID 359 (S): N 112.113 112.113 113.588 -1.475 RESID 359 (S): HA 4.322 4.322 4.529 -0.207 RESID 359 (S): C 174.469 174.469 174.899 -0.430 RESID 359 (S): CA 58.445 58.445 58.448 -0.003 RESID 359 (S): CB 63.157 63.157 63.150 0.007 RESID 359 (S): H 7.886 7.886 8.098 -0.212 RESID 360 (T): N 120.161 120.161 119.272 0.889 RESID 360 (T): HA 3.985 3.985 4.408 -0.423 RESID 360 (T): C 172.629 172.629 173.605 -0.976 RESID 360 (T): CA 65.828 65.828 64.356 1.472 RESID 360 (T): CB 69.263 69.263 69.782 -0.519 RESID 360 (T): H 7.578 7.578 7.494 0.084 RESID 361 (A): N 131.908 131.908 127.419 4.489 RESID 361 (A): HA 4.858 4.858 4.777 0.081 RESID 361 (A): C 178.432 178.432 177.897 0.535 RESID 361 (A): CB 21.595 21.595 21.438 0.157 RESID 361 (A): H 9.728 9.728 8.253 1.475 RESID 362 (R): N 123.089 123.089 120.247 2.842 RESID 362 (R): HA 3.742 3.742 4.075 -0.333 RESID 362 (R): C 178.911 178.911 178.394 0.517 RESID 362 (R): CA 61.052 61.052 59.144 1.908 RESID 362 (R): CB 29.222 29.222 30.317 -1.095 RESID 362 (R): H 9.146 9.146 8.883 0.263 RESID 363 (S): N 110.693 110.693 113.161 -2.468 RESID 363 (S): HA 4.245 4.245 4.423 -0.178 RESID 363 (S): C 177.428 177.428 175.719 1.709 RESID 363 (S): CA 61.746 61.746 60.526 1.220 RESID 363 (S): CB 61.841 61.841 62.777 -0.936 RESID 363 (S): H 8.542 8.542 8.240 0.302 RESID 364 (D): N 120.802 120.802 121.252 -0.450 RESID 364 (D): HA 4.506 4.506 4.572 -0.066 RESID 364 (D): C 178.851 178.851 177.994 0.857 RESID 364 (D): CA 57.314 57.314 56.422 0.892 RESID 364 (D): CB 41.201 41.201 41.143 0.058 RESID 364 (D): H 7.324 7.324 7.841 -0.517 RESID 365 (L): N 116.278 116.278 119.105 -2.827 RESID 365 (L): HA 3.986 3.986 3.924 0.062 RESID 365 (L): C 179.427 179.427 178.202 1.225 RESID 365 (L): CA 57.272 57.272 57.807 -0.535 RESID 365 (L): CB 41.145 41.145 41.602 -0.458 RESID 365 (L): H 7.860 7.860 7.480 0.380 RESID 366 (F): N 117.171 117.171 113.918 3.253 RESID 366 (F): HA 3.865 3.865 4.301 -0.436 RESID 366 (F): C 178.806 178.806 177.225 1.581 RESID 366 (F): CA 62.476 62.476 60.389 2.087 RESID 366 (F): CB 38.288 38.288 37.820 0.468 RESID 366 (F): H 7.327 7.327 8.157 -0.830 RESID 367 (D): N 120.564 120.564 119.741 0.823 RESID 367 (D): HA 4.480 4.480 4.569 -0.089 RESID 367 (D): C 176.534 176.534 177.567 -1.033 RESID 367 (D): CA 57.056 57.056 57.316 -0.260 RESID 367 (D): CB 40.638 40.638 41.404 -0.765 RESID 367 (D): H 7.445 7.445 7.683 -0.238 RESID 368 (L): N 119.432 119.432 115.074 4.358 RESID 368 (L): HA 4.025 4.025 4.426 -0.401 RESID 368 (L): C 176.145 176.145 177.712 -1.567 RESID 368 (L): CA 56.873 56.873 55.805 1.068 RESID 368 (L): CB 43.319 43.319 42.250 1.069 RESID 368 (L): H 7.606 7.606 7.383 0.223 RESID 369 (F): N 112.071 112.071 117.812 -5.741 RESID 369 (F): HA 4.232 4.232 4.566 -0.334 RESID 369 (F): C 178.931 178.931 178.441 0.490 RESID 369 (F): CA 59.997 59.997 60.740 -0.743 RESID 369 (F): CB 38.252 38.252 39.627 -1.375 RESID 369 (F): H 8.345 8.345 8.364 -0.019 RESID 370 (G): N 112.888 112.888 108.311 4.577 RESID 370 (G): CA 47.798 47.798 47.467 0.331 RESID 370 (G): H 7.930 7.930 8.559 -0.629 RESID 371 (P): HA 4.303 4.303 4.630 -0.327 RESID 371 (P): C 177.165 177.165 177.128 0.037 RESID 371 (P): CA 64.983 64.983 63.501 1.482 RESID 371 (P): CB 31.938 31.938 31.730 0.208 RESID 372 (I): N 114.504 114.504 118.152 -3.648 RESID 372 (I): HA 3.768 3.768 4.064 -0.296 RESID 372 (I): C 175.350 175.350 176.628 -1.278 RESID 372 (I): CA 61.367 61.367 61.889 -0.521 RESID 372 (I): CB 37.369 37.369 38.543 -1.174 RESID 372 (I): H 6.958 6.958 7.928 -0.970 RESID 373 (G): N 104.318 104.318 106.380 -2.062 RESID 373 (G): C 170.883 170.883 172.315 -1.432 RESID 373 (G): CA 44.944 44.944 44.946 -0.002 RESID 373 (G): H 7.378 7.378 7.569 -0.191 RESID 374 (K): N 117.509 117.509 121.984 -4.475 RESID 374 (K): HA 4.189 4.189 4.429 -0.240 RESID 374 (K): C 176.856 176.856 175.928 0.928 RESID 374 (K): CA 58.072 58.072 55.627 2.445 RESID 374 (K): CB 32.810 32.810 32.182 0.628 RESID 374 (K): H 8.142 8.142 8.559 -0.417 RESID 375 (I): N 128.142 128.142 127.010 1.132 RESID 375 (I): HA 4.034 4.034 3.164 0.870 RESID 375 (I): C 176.114 176.114 176.572 -0.458 RESID 375 (I): CA 60.410 60.410 61.819 -1.409 RESID 375 (I): CB 40.568 40.568 37.415 3.153 RESID 375 (I): H 8.618 8.618 8.225 0.393 RESID 376 (N): N 125.368 125.368 127.173 -1.805 RESID 376 (N): HA 4.741 4.741 4.612 0.129 RESID 376 (N): C 175.240 175.240 174.661 0.579 RESID 376 (N): CA 53.588 53.588 53.963 -0.375 RESID 376 (N): CB 39.260 39.260 39.785 -0.525 RESID 376 (N): H 8.887 8.887 8.809 0.078 RESID 377 (N): N 115.475 115.475 115.673 -0.198 RESID 377 (N): HA 4.583 4.583 4.775 -0.192 RESID 377 (N): C 171.812 171.812 172.307 -0.495 RESID 377 (N): CA 52.860 52.860 52.999 -0.139 RESID 377 (N): CB 45.153 45.153 41.821 3.332 RESID 377 (N): H 7.318 7.318 7.640 -0.322 RESID 378 (A): N 123.304 123.304 120.705 2.599 RESID 378 (A): HA 4.936 4.936 4.670 0.266 RESID 378 (A): C 174.171 174.171 174.455 -0.284 RESID 378 (A): CA 52.279 52.279 51.619 0.660 RESID 378 (A): CB 21.364 21.364 21.467 -0.103 RESID 378 (A): H 8.599 8.599 8.099 0.500 RESID 379 (E): N 115.865 115.865 119.284 -3.419 RESID 379 (E): HA 4.703 4.703 4.762 -0.059 RESID 379 (E): C 175.279 175.279 174.557 0.722 RESID 379 (E): CA 53.706 53.706 55.036 -1.330 RESID 379 (E): CB 34.662 34.662 34.369 0.293 RESID 379 (E): H 8.281 8.281 8.709 -0.428 RESID 380 (L): N 121.221 121.221 122.218 -0.997 RESID 380 (L): HA 4.740 4.740 4.790 -0.050 RESID 380 (L): C 177.196 177.196 176.747 0.449 RESID 380 (L): CA 53.694 53.694 53.531 0.163 RESID 380 (L): CB 42.181 42.181 43.681 -1.500 RESID 380 (L): H 9.226 9.226 8.562 0.664 RESID 381 (K): N 125.411 125.411 124.241 1.170 RESID 381 (K): HA 4.661 4.661 4.477 0.184 RESID 381 (K): CA 53.835 53.835 54.416 -0.581 RESID 381 (K): CB 34.425 34.425 33.332 1.093 RESID 381 (K): H 8.666 8.666 8.421 0.245 RESID 382 (P): HA 4.892 4.892 4.383 0.509 RESID 382 (P): C 175.862 175.862 175.720 0.142 RESID 382 (P): CA 62.380 62.380 62.771 -0.391 RESID 382 (P): CB 33.002 33.002 32.362 0.640 RESID 383 (Q): N 116.126 116.126 118.563 -2.437 RESID 383 (Q): HA 4.674 4.674 4.501 0.173 RESID 383 (Q): CA 55.004 55.004 55.624 -0.620 RESID 383 (Q): CB 31.028 31.028 31.099 -0.071 RESID 383 (Q): H 8.730 8.730 8.193 0.537 RESID 384 (E): N 122.808 122.808 126.384 -3.576 RESID 384 (E): HA 4.094 4.094 4.086 0.008 RESID 384 (E): CA 59.023 59.023 58.613 0.410 RESID 384 (E): CB 30.110 30.110 29.405 0.705 RESID 384 (E): H 8.775 8.775 9.128 -0.353 RESID 385 (N): N 116.384 116.384 116.482 -0.098 RESID 385 (N): HA 4.521 4.521 4.611 -0.090 RESID 385 (N): C 176.919 176.919 176.409 0.510 RESID 385 (N): CA 53.173 53.173 53.361 -0.188 RESID 385 (N): CB 37.502 37.502 38.093 -0.591 RESID 385 (N): H 8.669 8.669 8.045 0.624 RESID 386 (G): N 106.569 106.569 107.002 -0.433 RESID 386 (G): C 174.412 174.412 173.969 0.443 RESID 386 (G): CA 45.845 45.845 45.313 0.532 RESID 386 (G): H 8.202 8.202 7.922 0.280 RESID 387 (Q): N 120.270 120.270 120.072 0.198 RESID 387 (Q): HA 4.590 4.590 4.579 0.011 RESID 387 (Q): CA 53.497 53.497 52.510 0.987 RESID 387 (Q): CB 27.754 27.754 29.433 -1.679 RESID 387 (Q): H 7.998 7.998 7.988 0.010 RESID 388 (P): HA 4.526 4.526 4.415 0.111 RESID 388 (P): C 176.554 176.554 177.096 -0.542 RESID 388 (P): CA 63.055 63.055 62.816 0.239 RESID 388 (P): CB 32.368 32.368 32.677 -0.309 RESID 389 (T): N 108.985 108.985 115.543 -6.558 RESID 389 (T): HA 4.292 4.292 4.350 -0.058 RESID 389 (T): C 177.599 177.599 176.110 1.489 RESID 389 (T): CA 61.723 61.723 62.111 -0.388 RESID 389 (T): CB 71.140 71.140 69.288 1.852 RESID 389 (T): H 8.449 8.449 8.523 -0.074 RESID 390 (G): N 113.310 113.310 109.532 3.778 RESID 390 (G): C 172.086 172.086 173.441 -1.355 RESID 390 (G): CA 46.834 46.834 45.371 1.462 RESID 390 (G): H 9.049 9.049 8.755 0.294 RESID 391 (V): N 119.036 119.036 120.007 -0.971 RESID 391 (V): HA 5.171 5.171 4.882 0.289 RESID 391 (V): C 174.787 174.787 174.142 0.645 RESID 391 (V): CA 60.070 60.070 60.913 -0.842 RESID 391 (V): CB 34.197 34.197 35.471 -1.274 RESID 391 (V): H 7.809 7.809 7.521 0.288 RESID 392 (A): N 126.730 126.730 128.557 -1.827 RESID 392 (A): HA 5.112 5.112 5.189 -0.077 RESID 392 (A): C 174.237 174.237 175.119 -0.882 RESID 392 (A): CA 49.720 49.720 49.576 0.144 RESID 392 (A): CB 25.613 25.613 22.230 3.383 RESID 392 (A): H 9.107 9.107 8.949 0.158 RESID 393 (V): N 117.635 117.635 120.382 -2.747 RESID 393 (V): HA 4.950 4.950 5.116 -0.166 RESID 393 (V): C 174.280 174.280 175.004 -0.724 RESID 393 (V): CA 60.457 60.457 61.010 -0.553 RESID 393 (V): CB 34.420 34.420 34.975 -0.555 RESID 393 (V): H 8.300 8.300 8.997 -0.697 RESID 394 (V): N 126.499 126.499 124.023 2.476 RESID 394 (V): HA 4.213 4.213 4.827 -0.614 RESID 394 (V): C 172.839 172.839 174.401 -1.562 RESID 394 (V): CA 60.812 60.812 60.417 0.395 RESID 394 (V): CB 34.885 34.885 36.173 -1.288 RESID 394 (V): H 8.745 8.745 9.106 -0.361 RESID 395 (E): N 127.182 127.182 121.804 5.378 RESID 395 (E): HA 4.341 4.341 4.976 -0.635 RESID 395 (E): C 175.731 175.731 174.401 1.330 RESID 395 (E): CA 53.829 53.829 54.703 -0.874 RESID 395 (E): CB 32.740 32.740 34.445 -1.705 RESID 395 (E): H 8.859 8.859 8.845 0.014 RESID 396 (Y): N 128.326 128.326 124.177 4.149 RESID 396 (Y): HA 4.678 4.678 4.785 -0.107 RESID 396 (Y): C 175.308 175.308 175.672 -0.364 RESID 396 (Y): CA 59.814 59.814 57.554 2.260 RESID 396 (Y): CB 39.262 39.262 42.940 -3.678 RESID 396 (Y): H 8.447 8.447 8.075 0.372 RESID 397 (E): N 120.666 120.666 122.027 -1.361 RESID 397 (E): HA 4.092 4.092 4.116 -0.024 RESID 397 (E): C 175.741 175.741 176.186 -0.445 RESID 397 (E): CA 58.906 58.906 58.634 0.272 RESID 397 (E): CB 30.293 30.293 30.162 0.131 RESID 397 (E): H 7.903 7.903 8.484 -0.581 RESID 398 (N): N 115.019 115.019 116.122 -1.103 RESID 398 (N): HA 5.046 5.046 4.957 0.089 RESID 398 (N): C 175.515 175.515 175.055 0.460 RESID 398 (N): CA 51.740 51.740 52.076 -0.336 RESID 398 (N): CB 40.642 40.642 41.257 -0.615 RESID 398 (N): H 9.397 9.397 8.062 1.335 RESID 399 (L): N 128.010 128.010 122.636 5.374 RESID 399 (L): HA 4.044 4.044 4.353 -0.309 RESID 399 (L): C 177.676 177.676 178.483 -0.807 RESID 399 (L): CA 58.347 58.347 57.908 0.439 RESID 399 (L): CB 42.456 42.456 41.788 0.668 RESID 399 (L): H 8.654 8.654 8.920 -0.266 RESID 400 (V): N 110.788 110.788 115.675 -4.887 RESID 400 (V): HA 4.054 4.054 3.882 0.172 RESID 400 (V): C 177.821 177.821 177.446 0.375 RESID 400 (V): CA 64.440 64.440 66.060 -1.620 RESID 400 (V): CB 31.257 31.257 31.086 0.171 RESID 400 (V): H 7.925 7.925 7.990 -0.065 RESID 401 (D): N 122.075 122.075 121.060 1.015 RESID 401 (D): HA 4.432 4.432 4.298 0.134 RESID 401 (D): C 176.801 176.801 177.598 -0.797 RESID 401 (D): CA 56.569 56.569 57.222 -0.653 RESID 401 (D): CB 39.589 39.589 40.776 -1.187 RESID 401 (D): H 7.163 7.163 7.556 -0.393 RESID 402 (A): N 123.673 123.673 122.581 1.092 RESID 402 (A): HA 3.680 3.680 3.618 0.062 RESID 402 (A): C 179.290 179.290 178.626 0.664 RESID 402 (A): CA 55.829 55.829 54.783 1.046 RESID 402 (A): CB 18.024 18.024 18.551 -0.527 RESID 402 (A): H 7.040 7.040 7.821 -0.781 RESID 403 (D): N 115.375 115.375 119.211 -3.836 RESID 403 (D): HA 4.264 4.264 4.367 -0.103 RESID 403 (D): C 179.556 179.556 178.327 1.229 RESID 403 (D): CA 57.170 57.170 57.333 -0.163 RESID 403 (D): CB 40.371 40.371 40.995 -0.624 RESID 403 (D): H 8.143 8.143 8.086 0.057 RESID 404 (F): N 120.618 120.618 118.916 1.702 RESID 404 (F): HA 4.352 4.352 4.152 0.200 RESID 404 (F): C 176.521 176.521 177.387 -0.866 RESID 404 (F): CA 60.078 60.078 61.605 -1.527 RESID 404 (F): CB 38.732 38.732 39.064 -0.332 RESID 404 (F): H 7.969 7.969 7.991 -0.022 RESID 405 (C): N 120.485 120.485 117.556 2.929 RESID 405 (C): HA 3.716 3.716 3.957 -0.241 RESID 405 (C): C 176.162 176.162 176.676 -0.514 RESID 405 (C): CA 63.307 63.307 63.288 0.019 RESID 405 (C): CB 26.159 26.159 26.317 -0.158 RESID 405 (C): H 8.469 8.469 7.688 0.781 RESID 406 (I): N 116.809 116.809 118.470 -1.661 RESID 406 (I): HA 3.320 3.320 3.778 -0.458 RESID 406 (I): C 178.177 178.177 177.792 0.385 RESID 406 (I): CA 65.410 65.410 64.346 1.064 RESID 406 (I): CB 38.091 38.091 37.183 0.908 RESID 406 (I): H 7.326 7.326 7.385 -0.059 RESID 407 (Q): N 116.691 116.691 118.161 -1.470 RESID 407 (Q): HA 3.932 3.932 4.063 -0.131 RESID 407 (Q): C 178.126 178.126 177.374 0.752 RESID 407 (Q): CA 58.698 58.698 57.779 0.919 RESID 407 (Q): CB 28.988 28.988 28.181 0.807 RESID 407 (Q): H 7.372 7.372 7.647 -0.275 RESID 408 (K): N 116.463 116.463 117.918 -1.455 RESID 408 (K): HA 4.103 4.103 4.256 -0.153 RESID 408 (K): C 178.435 178.435 177.865 0.570 RESID 408 (K): CA 57.639 57.639 57.782 -0.143 RESID 408 (K): CB 33.506 33.506 33.211 0.295 RESID 408 (K): H 8.554 8.554 7.553 1.001 RESID 409 (L): N 114.998 114.998 115.567 -0.569 RESID 409 (L): HA 4.525 4.525 4.234 0.291 RESID 409 (L): C 177.486 177.486 177.267 0.219 RESID 409 (L): CA 54.712 54.712 54.439 0.273 RESID 409 (L): CB 43.404 43.404 41.201 2.203 RESID 409 (L): H 8.490 8.490 8.065 0.425 RESID 410 (N): N 118.029 118.029 117.743 0.286 RESID 410 (N): HA 4.506 4.506 4.540 -0.034 RESID 410 (N): C 177.314 177.314 174.946 2.368 RESID 410 (N): CA 56.026 56.026 53.729 2.297 RESID 410 (N): CB 38.405 38.405 37.218 1.187 RESID 410 (N): H 7.682 7.682 8.321 -0.639 RESID 411 (N): N 122.018 122.018 115.659 6.359 RESID 411 (N): HA 4.445 4.445 4.609 -0.164 RESID 411 (N): C 175.464 175.464 174.463 1.001 RESID 411 (N): CA 55.517 55.517 53.409 2.108 RESID 411 (N): CB 37.801 37.801 38.474 -0.673 RESID 411 (N): H 9.100 9.100 8.132 0.968 RESID 412 (Y): N 122.658 122.658 124.160 -1.502 RESID 412 (Y): HA 4.299 4.299 4.331 -0.032 RESID 412 (Y): C 174.194 174.194 174.877 -0.683 RESID 412 (Y): CA 58.425 58.425 59.438 -1.013 RESID 412 (Y): CB 40.700 40.700 38.754 1.946 RESID 412 (Y): H 8.023 8.023 7.960 0.063 RESID 413 (N): N 125.649 125.649 126.738 -1.089 RESID 413 (N): HA 4.768 4.768 4.762 0.006 RESID 413 (N): C 172.571 172.571 173.675 -1.104 RESID 413 (N): CB 38.305 38.305 38.892 -0.587 RESID 413 (N): H 7.752 7.752 8.347 -0.595 RESID 414 (Y): N 129.272 129.272 128.279 0.993 RESID 414 (Y): HA 4.748 4.748 4.476 0.272 RESID 414 (Y): C 175.108 175.108 175.338 -0.230 RESID 414 (Y): CB 40.837 40.837 41.054 -0.217 RESID 414 (Y): H 8.886 8.886 8.915 -0.029 RESID 415 (G): N 115.011 115.011 115.700 -0.689 RESID 415 (G): C 175.043 175.043 175.048 -0.005 RESID 415 (G): CA 46.805 46.805 45.303 1.502 RESID 415 (G): H 8.537 8.537 8.623 -0.086 RESID 416 (G): N 104.798 104.798 107.319 -2.521 RESID 416 (G): C 174.338 174.338 174.609 -0.271 RESID 416 (G): CA 45.058 45.058 44.738 0.320 RESID 416 (G): H 7.790 7.790 8.062 -0.272 RESID 417 (C): N 120.490 120.490 121.360 -0.870 RESID 417 (C): HA 4.484 4.484 4.653 -0.169 RESID 417 (C): C 173.147 173.147 174.549 -1.402 RESID 417 (C): CA 58.131 58.131 57.529 0.602 RESID 417 (C): CB 30.636 30.636 28.887 1.749 RESID 417 (C): H 7.554 7.554 7.851 -0.297 RESID 418 (S): N 117.407 117.407 120.886 -3.479 RESID 418 (S): HA 4.653 4.653 4.742 -0.089 RESID 418 (S): C 175.139 175.139 174.259 0.880 RESID 418 (S): CA 57.067 57.067 57.874 -0.807 RESID 418 (S): CB 62.571 62.571 63.523 -0.952 RESID 418 (S): H 8.395 8.395 8.703 -0.308 RESID 419 (L): N 129.091 129.091 129.143 -0.052 RESID 419 (L): HA 4.341 4.341 4.580 -0.239 RESID 419 (L): C 177.225 177.225 176.015 1.210 RESID 419 (L): CA 56.258 56.258 54.558 1.700 RESID 419 (L): CB 42.033 42.033 42.752 -0.719 RESID 419 (L): H 9.033 9.033 8.812 0.221 RESID 420 (Q): N 120.940 120.940 120.631 0.309 RESID 420 (Q): HA 5.014 5.014 4.967 0.047 RESID 420 (Q): C 175.116 175.116 175.309 -0.193 RESID 420 (Q): CA 54.237 54.237 54.998 -0.761 RESID 420 (Q): CB 29.100 29.100 30.951 -1.851 RESID 420 (Q): H 8.241 8.241 8.582 -0.341 RESID 421 (I): N 126.540 126.540 123.347 3.193 RESID 421 (I): HA 5.344 5.344 5.354 -0.010 RESID 421 (I): C 173.854 173.854 175.313 -1.459 RESID 421 (I): CA 59.574 59.574 59.093 0.481 RESID 421 (I): CB 40.541 40.541 40.892 -0.351 RESID 421 (I): H 8.741 8.741 8.895 -0.154 RESID 422 (S): N 119.871 119.871 120.078 -0.207 RESID 422 (S): HA 4.529 4.529 4.845 -0.316 RESID 422 (S): C 173.629 173.629 172.615 1.014 RESID 422 (S): CA 56.844 56.844 57.208 -0.364 RESID 422 (S): CB 66.225 66.225 65.277 0.948 RESID 422 (S): H 9.059 9.059 9.013 0.046 RESID 423 (Y): N 118.624 118.624 120.680 -2.056 RESID 423 (Y): HA 4.907 4.907 4.786 0.121 RESID 423 (Y): C 176.598 176.598 177.055 -0.457 RESID 423 (Y): CA 59.203 59.203 60.269 -1.066 RESID 423 (Y): CB 38.303 38.303 39.354 -1.051 RESID 423 (Y): H 8.199 8.199 8.705 -0.506 RESID 424 (A): N 124.195 124.195 125.970 -1.775 RESID 424 (A): HA 4.544 4.544 4.712 -0.168 RESID 424 (A): C 177.120 177.120 177.044 0.076 RESID 424 (A): CA 51.836 51.836 52.685 -0.849 RESID 424 (A): CB 20.106 20.106 20.232 -0.126 RESID 424 (A): H 9.262 9.262 8.791 0.471 RESID 425 (R): N 122.152 122.152 119.770 2.382 RESID 425 (R): HA 4.502 4.502 4.437 0.065 RESID 425 (R): C 174.676 174.676 176.473 -1.797 RESID 425 (R): CA 54.885 54.885 56.608 -1.723 RESID 425 (R): CB 32.669 32.669 31.585 1.084 RESID 425 (R): H 9.267 9.267 8.227 1.040 RESID 426 (R): N 126.084 126.084 122.572 3.512 RESID 426 (R): HA 4.658 4.658 4.307 0.351 RESID 426 (R): C 174.748 174.748 175.701 -0.953 RESID 426 (R): CA 55.370 55.370 55.008 0.361 RESID 426 (R): CB 31.433 31.433 27.975 3.458 RESID 426 (R): H 8.598 8.598 8.224 0.374 N HA C CA CB H RESID 329 (H): ----- -0.016 -1.917 0.132 0.258 ----- RESID 330 (I): 2.492 0.101 0.926 -0.257 0.048 -0.130 RESID 331 (D): 7.440 0.048 -0.658 0.018 0.334 0.621 RESID 332 (E): 3.382 0.078 -0.132 -0.749 1.269 -0.301 RESID 333 (T): -0.415 -0.160 0.611 0.006 0.702 -0.027 RESID 334 (A): 2.517 -0.241 1.987 1.491 0.454 0.226 RESID 335 (A): 0.316 -0.267 0.128 0.584 -0.819 0.915 RESID 336 (K): -2.400 0.102 0.366 -0.651 -0.190 0.538 RESID 337 (F): 2.849 0.011 -0.673 0.625 1.216 -0.160 RESID 338 (T): -7.288 -0.261 0.090 -0.804 0.005 -0.361 RESID 339 (E): 2.569 -0.063 0.086 0.922 -0.348 -0.525 RESID 340 (G): 1.091 ----- -0.836 0.955 ----- 0.397 RESID 341 (V): -4.514 0.366 -0.264 -0.115 -0.560 -0.008 RESID 342 (N): 4.891 -0.041 ----- ----- 2.075 0.715 RESID 343 (P): ----- 0.134 0.249 -0.583 -0.204 ----- RESID 344 (G): -5.732 ----- 1.324 2.381 ----- -0.619 RESID 345 (G): 0.553 ----- -0.177 -0.766 ----- 0.919 RESID 346 (D): 0.017 0.503 0.058 -1.523 1.367 0.144 RESID 347 (R): 1.546 -1.711 0.606 0.610 2.692 0.454 RESID 348 (N): 7.820 0.036 -4.618 -0.467 -0.671 -0.780 RESID 349 (C): 1.716 -0.458 -0.209 4.616 0.085 0.588 RESID 350 (F): -4.495 -0.044 -0.966 -0.316 -0.940 -0.362 RESID 351 (I): 0.205 0.240 -1.089 -1.705 2.019 0.442 RESID 352 (Y): -1.079 -0.369 -0.451 ----- 0.034 0.171 RESID 353 (C): 0.628 0.073 -0.456 -0.055 -0.364 0.274 RESID 354 (S): -1.069 0.274 -0.770 0.429 0.845 0.187 RESID 355 (N): -3.045 0.014 0.408 -0.366 0.638 0.036 RESID 356 (L): -4.313 -0.162 ----- 0.051 -0.769 0.936 RESID 357 (P): ----- 0.245 ----- 0.536 -1.009 ----- RESID 358 (F): ----- -0.013 ----- 0.501 -0.864 0.899 RESID 359 (S): -1.475 -0.207 -0.430 -0.003 0.007 -0.212 RESID 360 (T): 0.889 -0.423 -0.976 1.472 -0.519 0.084 RESID 361 (A): 4.489 0.081 0.535 ----- 0.157 1.475 RESID 362 (R): 2.842 -0.333 0.517 1.908 -1.095 0.263 RESID 363 (S): -2.468 -0.178 1.709 1.220 -0.936 0.302 RESID 364 (D): -0.450 -0.066 0.857 0.892 0.058 -0.517 RESID 365 (L): -2.827 0.062 1.225 -0.535 -0.458 0.380 RESID 366 (F): 3.253 -0.436 1.581 2.087 0.468 -0.830 RESID 367 (D): 0.823 -0.089 -1.033 -0.260 -0.765 -0.238 RESID 368 (L): 4.358 -0.401 -1.567 1.068 1.069 0.223 RESID 369 (F): -5.741 -0.334 0.490 -0.743 -1.375 -0.019 RESID 370 (G): 4.577 ----- ----- 0.331 ----- -0.629 RESID 371 (P): ----- -0.327 0.037 1.482 0.208 ----- RESID 372 (I): -3.648 -0.296 -1.278 -0.521 -1.174 -0.970 RESID 373 (G): -2.062 ----- -1.432 -0.002 ----- -0.191 RESID 374 (K): -4.475 -0.240 0.928 2.445 0.628 -0.417 RESID 375 (I): 1.132 0.870 -0.458 -1.409 3.153 0.393 RESID 376 (N): -1.805 0.129 0.579 -0.375 -0.525 0.078 RESID 377 (N): -0.198 -0.192 -0.495 -0.139 3.332 -0.322 RESID 378 (A): 2.599 0.266 -0.284 0.660 -0.103 0.500 RESID 379 (E): -3.419 -0.059 0.722 -1.330 0.293 -0.428 RESID 380 (L): -0.997 -0.050 0.449 0.163 -1.500 0.664 RESID 381 (K): 1.170 0.184 ----- -0.581 1.093 0.245 RESID 382 (P): ----- 0.509 0.142 -0.391 0.640 ----- RESID 383 (Q): -2.437 0.173 ----- -0.620 -0.071 0.537 RESID 384 (E): -3.576 0.008 ----- 0.410 0.705 -0.353 RESID 385 (N): -0.098 -0.090 0.510 -0.188 -0.591 0.624 RESID 386 (G): -0.433 ----- 0.443 0.532 ----- 0.280 RESID 387 (Q): 0.198 0.011 ----- 0.987 -1.679 0.010 RESID 388 (P): ----- 0.111 -0.542 0.239 -0.309 ----- RESID 389 (T): -6.558 -0.058 1.489 -0.388 1.852 -0.074 RESID 390 (G): 3.778 ----- -1.355 1.462 ----- 0.294 RESID 391 (V): -0.971 0.289 0.645 -0.842 -1.274 0.288 RESID 392 (A): -1.827 -0.077 -0.882 0.144 3.383 0.158 RESID 393 (V): -2.747 -0.166 -0.724 -0.553 -0.555 -0.697 RESID 394 (V): 2.476 -0.614 -1.562 0.395 -1.288 -0.361 RESID 395 (E): 5.378 -0.635 1.330 -0.874 -1.705 0.014 RESID 396 (Y): 4.149 -0.107 -0.364 2.260 -3.678 0.372 RESID 397 (E): -1.361 -0.024 -0.445 0.272 0.131 -0.581 RESID 398 (N): -1.103 0.089 0.460 -0.336 -0.615 1.335 RESID 399 (L): 5.374 -0.309 -0.807 0.439 0.668 -0.266 RESID 400 (V): -4.887 0.172 0.375 -1.620 0.171 -0.065 RESID 401 (D): 1.015 0.134 -0.797 -0.653 -1.187 -0.393 RESID 402 (A): 1.092 0.062 0.664 1.046 -0.527 -0.781 RESID 403 (D): -3.836 -0.103 1.229 -0.163 -0.624 0.057 RESID 404 (F): 1.702 0.200 -0.866 -1.527 -0.332 -0.022 RESID 405 (C): 2.929 -0.241 -0.514 0.019 -0.158 0.781 RESID 406 (I): -1.661 -0.458 0.385 1.064 0.908 -0.059 RESID 407 (Q): -1.470 -0.131 0.752 0.919 0.807 -0.275 RESID 408 (K): -1.455 -0.153 0.570 -0.143 0.295 1.001 RESID 409 (L): -0.569 0.291 0.219 0.273 2.203 0.425 RESID 410 (N): 0.286 -0.034 2.368 2.297 1.187 -0.639 RESID 411 (N): 6.359 -0.164 1.001 2.108 -0.673 0.968 RESID 412 (Y): -1.502 -0.032 -0.683 -1.013 1.946 0.063 RESID 413 (N): -1.089 0.006 -1.104 ----- -0.587 -0.595 RESID 414 (Y): 0.993 0.272 -0.230 ----- -0.217 -0.029 RESID 415 (G): -0.689 ----- -0.005 1.502 ----- -0.086 RESID 416 (G): -2.521 ----- -0.271 0.320 ----- -0.272 RESID 417 (C): -0.870 -0.169 -1.402 0.602 1.749 -0.297 RESID 418 (S): -3.479 -0.089 0.880 -0.807 -0.952 -0.308 RESID 419 (L): -0.052 -0.239 1.210 1.700 -0.719 0.221 RESID 420 (Q): 0.309 0.047 -0.193 -0.761 -1.851 -0.341 RESID 421 (I): 3.193 -0.010 -1.459 0.481 -0.351 -0.154 RESID 422 (S): -0.207 -0.316 1.014 -0.364 0.948 0.046 RESID 423 (Y): -2.056 0.121 -0.457 -1.066 -1.051 -0.506 RESID 424 (A): -1.775 -0.168 0.076 -0.849 -0.126 0.471 RESID 425 (R): 2.382 0.065 -1.797 -1.723 1.084 1.040 RESID 426 (R): 3.512 0.351 -0.953 0.361 3.458 0.374 DATA CS_STAT_INFO N RMS: 3.099 ppm Count: 91 Average Difference: 0.020 +/- 3.116 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 108 Average Difference: 0.007 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 89 Average Difference: 0.071 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 94 Average Difference: -0.199 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 90 Average Difference: -0.111 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 92 Average Difference: -0.079 +/- 0.510 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 5.134 -0.605 RESID 328 (S): CA 58.118 58.118 57.577 0.541 RESID 328 (S): CB 64.117 64.117 66.220 -2.103 RESID 329 (H): HA 4.654 4.654 4.992 -0.338 RESID 329 (H): C 173.744 173.744 173.708 0.036 RESID 329 (H): CA 56.885 56.885 55.440 1.445 RESID 329 (H): CB 30.774 30.774 31.407 -0.632 RESID 330 (I): N 122.460 122.460 120.546 1.914 RESID 330 (I): HA 4.082 4.082 4.226 -0.144 RESID 330 (I): C 175.646 175.646 174.902 0.744 RESID 330 (I): CA 61.398 61.398 61.630 -0.232 RESID 330 (I): CB 38.970 38.970 39.917 -0.947 RESID 330 (I): H 8.061 8.061 8.461 -0.400 RESID 331 (D): N 124.249 124.249 121.094 3.155 RESID 331 (D): HA 4.660 4.660 4.720 -0.060 RESID 331 (D): C 176.442 176.442 176.619 -0.177 RESID 331 (D): CA 54.302 54.302 54.480 -0.178 RESID 331 (D): CB 41.269 41.269 40.709 0.560 RESID 331 (D): H 8.410 8.410 8.350 0.060 RESID 332 (E): N 123.804 123.804 120.861 2.943 RESID 332 (E): HA 4.228 4.228 4.177 0.051 RESID 332 (E): C 177.825 177.825 178.043 -0.218 RESID 332 (E): CA 58.320 58.320 59.073 -0.753 RESID 332 (E): CB 30.092 30.092 28.536 1.556 RESID 332 (E): H 8.545 8.545 8.659 -0.114 RESID 333 (T): N 116.117 116.117 116.618 -0.501 RESID 333 (T): HA 4.011 4.011 4.153 -0.142 RESID 333 (T): C 176.332 176.332 175.967 0.365 RESID 333 (T): CA 65.479 65.479 65.882 -0.403 RESID 333 (T): CB 68.808 68.808 68.142 0.665 RESID 333 (T): H 8.226 8.226 8.272 -0.046 RESID 334 (A): N 125.189 125.189 122.472 2.717 RESID 334 (A): HA 3.999 3.999 4.332 -0.333 RESID 334 (A): C 180.271 180.271 178.464 1.807 RESID 334 (A): CA 55.469 55.469 54.295 1.174 RESID 334 (A): CB 18.601 18.601 18.077 0.524 RESID 334 (A): H 8.273 8.273 8.043 0.230 RESID 335 (A): N 121.487 121.487 121.189 0.298 RESID 335 (A): HA 3.902 3.902 4.235 -0.333 RESID 335 (A): C 179.157 179.157 179.554 -0.397 RESID 335 (A): CA 55.039 55.039 54.335 0.704 RESID 335 (A): CB 18.180 18.180 18.835 -0.655 RESID 335 (A): H 8.369 8.369 7.469 0.900 RESID 336 (K): N 116.913 116.913 120.037 -3.124 RESID 336 (K): HA 4.131 4.131 4.071 0.060 RESID 336 (K): C 178.777 178.777 178.545 0.232 RESID 336 (K): CA 58.398 58.398 58.574 -0.176 RESID 336 (K): CB 32.169 32.169 32.152 0.017 RESID 336 (K): H 8.035 8.035 7.725 0.310 RESID 337 (F): N 118.691 118.691 115.604 3.087 RESID 337 (F): HA 4.337 4.337 4.330 0.006 RESID 337 (F): C 175.524 175.524 176.189 -0.665 RESID 337 (F): CA 60.902 60.902 60.224 0.678 RESID 337 (F): CB 40.583 40.583 39.307 1.276 RESID 337 (F): H 8.163 8.163 8.364 -0.201 RESID 338 (T): N 100.949 100.949 108.467 -7.518 RESID 338 (T): HA 4.053 4.053 4.339 -0.286 RESID 338 (T): C 174.723 174.723 174.773 -0.050 RESID 338 (T): CA 61.710 61.710 62.457 -0.747 RESID 338 (T): CB 70.426 70.426 70.228 0.198 RESID 338 (T): H 7.441 7.441 7.747 -0.306 RESID 339 (E): N 125.851 125.851 122.814 3.037 RESID 339 (E): HA 4.125 4.125 4.108 0.017 RESID 339 (E): C 177.485 177.485 177.081 0.404 RESID 339 (E): CA 58.023 58.023 57.466 0.557 RESID 339 (E): CB 29.486 29.486 29.710 -0.224 RESID 339 (E): H 7.454 7.454 7.751 -0.297 RESID 340 (G): N 114.957 114.957 113.493 1.464 RESID 340 (G): C 173.236 173.236 174.405 -1.169 RESID 340 (G): CA 46.021 46.021 44.981 1.040 RESID 340 (G): H 9.007 9.007 8.557 0.450 RESID 341 (V): N 117.477 117.477 121.499 -4.022 RESID 341 (V): HA 4.436 4.436 4.131 0.305 RESID 341 (V): C 174.547 174.547 174.676 -0.129 RESID 341 (V): CA 62.563 62.563 62.329 0.234 RESID 341 (V): CB 31.667 31.667 32.600 -0.933 RESID 341 (V): H 7.237 7.237 7.306 -0.069 RESID 342 (N): N 127.142 127.142 120.568 6.574 RESID 342 (N): HA 4.854 4.854 4.866 -0.012 RESID 342 (N): CB 42.265 42.265 40.227 2.038 RESID 342 (N): H 8.774 8.774 7.966 0.808 RESID 343 (P): HA 3.986 3.986 3.734 0.252 RESID 343 (P): C 177.433 177.433 177.004 0.429 RESID 343 (P): CA 61.945 61.945 63.099 -1.153 RESID 343 (P): CB 31.810 31.810 31.926 -0.116 RESID 344 (G): N 104.635 104.635 108.032 -3.397 RESID 344 (G): C 176.810 176.810 174.337 2.473 RESID 344 (G): CA 47.617 47.617 44.697 2.920 RESID 344 (G): H 8.084 8.084 8.124 -0.040 RESID 345 (G): N 108.317 108.317 107.743 0.574 RESID 345 (G): C 173.452 173.452 173.773 -0.321 RESID 345 (G): CA 44.413 44.413 44.074 0.339 RESID 345 (G): H 8.933 8.933 7.916 1.017 RESID 346 (D): N 118.647 118.647 120.742 -2.095 RESID 346 (D): HA 4.635 4.635 4.531 0.104 RESID 346 (D): C 174.546 174.546 175.949 -1.403 RESID 346 (D): CA 53.301 53.301 52.737 0.564 RESID 346 (D): CB 42.015 42.015 39.858 2.157 RESID 346 (D): H 8.233 8.233 8.522 -0.289 RESID 347 (R): N 120.155 120.155 122.921 -2.766 RESID 347 (R): HA 1.291 1.291 2.823 -1.532 RESID 347 (R): C 175.352 175.352 174.341 1.011 RESID 347 (R): CA 57.308 57.308 56.319 0.989 RESID 347 (R): CB 30.369 30.369 28.038 2.331 RESID 347 (R): H 7.957 7.957 8.027 -0.070 RESID 348 (N): N 122.972 122.972 117.316 5.656 RESID 348 (N): HA 4.597 4.597 4.609 -0.012 RESID 348 (N): C 170.699 170.699 174.732 -4.033 RESID 348 (N): CA 53.554 53.554 52.710 0.844 RESID 348 (N): CB 38.940 38.940 39.704 -0.764 RESID 348 (N): H 7.257 7.257 7.396 -0.139 RESID 349 (C): N 113.504 113.504 115.807 -2.303 RESID 349 (C): HA 4.193 4.193 4.872 -0.679 RESID 349 (C): C 173.282 173.282 173.266 0.016 RESID 349 (C): CA 63.320 63.320 58.299 5.021 RESID 349 (C): CB 28.119 28.119 28.118 0.001 RESID 349 (C): H 8.547 8.547 8.413 0.134 RESID 350 (F): N 117.559 117.559 121.592 -4.033 RESID 350 (F): HA 5.248 5.248 5.205 0.043 RESID 350 (F): C 174.684 174.684 175.495 -0.811 RESID 350 (F): CA 57.124 57.124 57.541 -0.417 RESID 350 (F): CB 40.153 40.153 40.776 -0.623 RESID 350 (F): H 8.412 8.412 8.983 -0.571 RESID 351 (I): N 121.862 121.862 122.150 -0.288 RESID 351 (I): HA 4.877 4.877 4.632 0.245 RESID 351 (I): C 173.775 173.775 174.948 -1.173 RESID 351 (I): CA 56.862 56.862 58.600 -1.738 RESID 351 (I): CB 40.043 40.043 37.849 2.194 RESID 351 (I): H 9.703 9.703 9.292 0.411 RESID 352 (Y): N 127.422 127.422 128.741 -1.319 RESID 352 (Y): HA 4.729 4.729 5.113 -0.384 RESID 352 (Y): C 173.208 173.208 173.854 -0.646 RESID 352 (Y): CB 41.940 41.940 41.757 0.183 RESID 352 (Y): H 9.395 9.395 9.243 0.152 RESID 353 (C): N 128.796 128.796 127.927 0.869 RESID 353 (C): HA 5.634 5.634 5.518 0.116 RESID 353 (C): C 172.038 172.038 172.719 -0.681 RESID 353 (C): CA 55.862 55.862 56.392 -0.531 RESID 353 (C): CB 29.687 29.687 30.108 -0.421 RESID 353 (C): H 8.709 8.709 8.521 0.188 RESID 354 (S): N 122.219 122.219 122.132 0.087 RESID 354 (S): HA 5.574 5.574 5.186 0.388 RESID 354 (S): C 173.380 173.380 173.627 -0.247 RESID 354 (S): CA 56.788 56.788 56.525 0.263 RESID 354 (S): CB 67.119 67.119 65.339 1.780 RESID 354 (S): H 9.462 9.462 9.146 0.316 RESID 355 (N): N 114.875 114.875 119.762 -4.887 RESID 355 (N): HA 4.376 4.376 4.392 -0.016 RESID 355 (N): C 174.593 174.593 173.992 0.601 RESID 355 (N): CA 53.733 53.733 54.160 -0.427 RESID 355 (N): CB 38.325 38.325 37.718 0.607 RESID 355 (N): H 8.566 8.566 8.621 -0.055 RESID 356 (L): N 115.330 115.330 119.611 -4.281 RESID 356 (L): HA 4.252 4.252 4.522 -0.270 RESID 356 (L): CA 54.227 54.227 53.908 0.319 RESID 356 (L): CB 40.986 40.986 41.745 -0.759 RESID 356 (L): H 8.783 8.783 7.900 0.883 RESID 357 (P): HA 4.462 4.462 4.208 0.254 RESID 357 (P): CA 62.861 62.861 62.365 0.496 RESID 357 (P): CB 31.705 31.705 32.551 -0.846 RESID 358 (F): HA 4.477 4.477 4.509 -0.032 RESID 358 (F): CA 58.773 58.773 58.474 0.298 RESID 358 (F): CB 37.249 37.249 38.261 -1.012 RESID 358 (F): H 9.179 9.179 8.265 0.914 RESID 359 (S): N 112.113 112.113 114.564 -2.451 RESID 359 (S): HA 4.322 4.322 4.524 -0.202 RESID 359 (S): C 174.469 174.469 174.838 -0.369 RESID 359 (S): CA 58.445 58.445 58.871 -0.426 RESID 359 (S): CB 63.157 63.157 62.853 0.304 RESID 359 (S): H 7.886 7.886 8.066 -0.180 RESID 360 (T): N 120.161 120.161 119.165 0.996 RESID 360 (T): HA 3.985 3.985 4.337 -0.352 RESID 360 (T): C 172.629 172.629 173.511 -0.882 RESID 360 (T): CA 65.828 65.828 64.531 1.297 RESID 360 (T): CB 69.263 69.263 69.698 -0.435 RESID 360 (T): H 7.578 7.578 7.487 0.091 RESID 361 (A): N 131.908 131.908 128.116 3.792 RESID 361 (A): HA 4.858 4.858 4.798 0.060 RESID 361 (A): C 178.432 178.432 177.870 0.562 RESID 361 (A): CB 21.595 21.595 21.422 0.173 RESID 361 (A): H 9.728 9.728 8.295 1.433 RESID 362 (R): N 123.089 123.089 120.555 2.534 RESID 362 (R): HA 3.742 3.742 3.988 -0.246 RESID 362 (R): C 178.911 178.911 178.065 0.846 RESID 362 (R): CA 61.052 61.052 59.221 1.831 RESID 362 (R): CB 29.222 29.222 30.188 -0.966 RESID 362 (R): H 9.146 9.146 8.897 0.249 RESID 363 (S): N 110.693 110.693 113.887 -3.194 RESID 363 (S): HA 4.245 4.245 4.350 -0.105 RESID 363 (S): C 177.428 177.428 175.669 1.759 RESID 363 (S): CA 61.746 61.746 60.619 1.127 RESID 363 (S): CB 61.841 61.841 62.469 -0.628 RESID 363 (S): H 8.542 8.542 8.411 0.131 RESID 364 (D): N 120.802 120.802 120.913 -0.111 RESID 364 (D): HA 4.506 4.506 4.485 0.021 RESID 364 (D): C 178.851 178.851 177.350 1.501 RESID 364 (D): CA 57.314 57.314 56.668 0.646 RESID 364 (D): CB 41.201 41.201 40.999 0.202 RESID 364 (D): H 7.324 7.324 8.194 -0.870 RESID 365 (L): N 116.278 116.278 120.039 -3.761 RESID 365 (L): HA 3.986 3.986 3.944 0.042 RESID 365 (L): C 179.427 179.427 178.610 0.817 RESID 365 (L): CA 57.272 57.272 57.576 -0.304 RESID 365 (L): CB 41.145 41.145 41.539 -0.394 RESID 365 (L): H 7.860 7.860 7.496 0.364 RESID 366 (F): N 117.171 117.171 114.741 2.430 RESID 366 (F): HA 3.865 3.865 4.284 -0.419 RESID 366 (F): C 178.806 178.806 177.549 1.257 RESID 366 (F): CA 62.476 62.476 60.495 1.981 RESID 366 (F): CB 38.288 38.288 37.854 0.434 RESID 366 (F): H 7.327 7.327 8.482 -1.155 RESID 367 (D): N 120.564 120.564 119.099 1.465 RESID 367 (D): HA 4.480 4.480 4.530 -0.050 RESID 367 (D): C 176.534 176.534 177.345 -0.811 RESID 367 (D): CA 57.056 57.056 57.267 -0.211 RESID 367 (D): CB 40.638 40.638 41.191 -0.552 RESID 367 (D): H 7.445 7.445 7.707 -0.262 RESID 368 (L): N 119.432 119.432 114.629 4.803 RESID 368 (L): HA 4.025 4.025 4.382 -0.357 RESID 368 (L): C 176.145 176.145 177.519 -1.374 RESID 368 (L): CA 56.873 56.873 55.368 1.505 RESID 368 (L): CB 43.319 43.319 42.204 1.115 RESID 368 (L): H 7.606 7.606 7.363 0.243 RESID 369 (F): N 112.071 112.071 118.199 -6.128 RESID 369 (F): HA 4.232 4.232 4.579 -0.347 RESID 369 (F): C 178.931 178.931 178.404 0.527 RESID 369 (F): CA 59.997 59.997 60.880 -0.883 RESID 369 (F): CB 38.252 38.252 39.697 -1.445 RESID 369 (F): H 8.345 8.345 8.534 -0.189 RESID 370 (G): N 112.888 112.888 108.467 4.421 RESID 370 (G): CA 47.798 47.798 47.406 0.392 RESID 370 (G): H 7.930 7.930 8.277 -0.347 RESID 371 (P): HA 4.303 4.303 4.590 -0.287 RESID 371 (P): C 177.165 177.165 176.684 0.481 RESID 371 (P): CA 64.983 64.983 63.537 1.446 RESID 371 (P): CB 31.938 31.938 31.470 0.468 RESID 372 (I): N 114.504 114.504 117.745 -3.241 RESID 372 (I): HA 3.768 3.768 4.257 -0.489 RESID 372 (I): C 175.350 175.350 177.063 -1.713 RESID 372 (I): CA 61.367 61.367 61.746 -0.379 RESID 372 (I): CB 37.369 37.369 38.446 -1.077 RESID 372 (I): H 6.958 6.958 8.126 -1.168 RESID 373 (G): N 104.318 104.318 106.382 -2.064 RESID 373 (G): C 170.883 170.883 172.197 -1.314 RESID 373 (G): CA 44.944 44.944 44.929 0.015 RESID 373 (G): H 7.378 7.378 7.532 -0.154 RESID 374 (K): N 117.509 117.509 122.295 -4.786 RESID 374 (K): HA 4.189 4.189 4.463 -0.274 RESID 374 (K): C 176.856 176.856 175.721 1.135 RESID 374 (K): CA 58.072 58.072 55.822 2.249 RESID 374 (K): CB 32.810 32.810 32.535 0.275 RESID 374 (K): H 8.142 8.142 8.545 -0.403 RESID 375 (I): N 128.142 128.142 127.787 0.355 RESID 375 (I): HA 4.034 4.034 3.297 0.737 RESID 375 (I): C 176.114 176.114 176.619 -0.505 RESID 375 (I): CA 60.410 60.410 61.591 -1.181 RESID 375 (I): CB 40.568 40.568 37.499 3.069 RESID 375 (I): H 8.618 8.618 8.477 0.141 RESID 376 (N): N 125.368 125.368 127.286 -1.918 RESID 376 (N): HA 4.741 4.741 4.605 0.136 RESID 376 (N): C 175.240 175.240 175.238 0.002 RESID 376 (N): CA 53.588 53.588 54.571 -0.983 RESID 376 (N): CB 39.260 39.260 39.262 -0.002 RESID 376 (N): H 8.887 8.887 8.804 0.083 RESID 377 (N): N 115.475 115.475 114.724 0.751 RESID 377 (N): HA 4.583 4.583 4.816 -0.233 RESID 377 (N): C 171.812 171.812 172.500 -0.688 RESID 377 (N): CA 52.860 52.860 52.753 0.107 RESID 377 (N): CB 45.153 45.153 41.837 3.316 RESID 377 (N): H 7.318 7.318 7.652 -0.334 RESID 378 (A): N 123.304 123.304 120.842 2.462 RESID 378 (A): HA 4.936 4.936 4.714 0.222 RESID 378 (A): C 174.171 174.171 174.725 -0.554 RESID 378 (A): CA 52.279 52.279 51.659 0.620 RESID 378 (A): CB 21.364 21.364 21.361 0.003 RESID 378 (A): H 8.599 8.599 8.149 0.450 RESID 379 (E): N 115.865 115.865 119.848 -3.983 RESID 379 (E): HA 4.703 4.703 4.799 -0.096 RESID 379 (E): C 175.279 175.279 174.455 0.824 RESID 379 (E): CA 53.706 53.706 54.982 -1.276 RESID 379 (E): CB 34.662 34.662 34.548 0.114 RESID 379 (E): H 8.281 8.281 8.760 -0.479 RESID 380 (L): N 121.221 121.221 121.773 -0.552 RESID 380 (L): HA 4.740 4.740 4.767 -0.027 RESID 380 (L): C 177.196 177.196 176.507 0.689 RESID 380 (L): CA 53.694 53.694 53.511 0.183 RESID 380 (L): CB 42.181 42.181 43.762 -1.581 RESID 380 (L): H 9.226 9.226 8.531 0.695 RESID 381 (K): N 125.411 125.411 124.668 0.743 RESID 381 (K): HA 4.661 4.661 4.591 0.070 RESID 381 (K): CA 53.835 53.835 53.445 0.390 RESID 381 (K): CB 34.425 34.425 33.148 1.277 RESID 381 (K): H 8.666 8.666 8.375 0.291 RESID 382 (P): HA 4.892 4.892 4.423 0.469 RESID 382 (P): C 175.862 175.862 176.087 -0.225 RESID 382 (P): CA 62.380 62.380 62.905 -0.525 RESID 382 (P): CB 33.002 33.002 32.667 0.335 RESID 383 (Q): N 116.126 116.126 117.299 -1.173 RESID 383 (Q): HA 4.674 4.674 4.392 0.282 RESID 383 (Q): CA 55.004 55.004 54.886 0.118 RESID 383 (Q): CB 31.028 31.028 28.787 2.241 RESID 383 (Q): H 8.730 8.730 8.153 0.577 RESID 384 (E): N 122.808 122.808 121.780 1.028 RESID 384 (E): HA 4.094 4.094 4.153 -0.059 RESID 384 (E): CA 59.023 59.023 58.801 0.222 RESID 384 (E): CB 30.110 30.110 29.692 0.418 RESID 384 (E): H 8.775 8.775 8.706 0.069 RESID 385 (N): N 116.384 116.384 116.218 0.166 RESID 385 (N): HA 4.521 4.521 4.740 -0.219 RESID 385 (N): C 176.919 176.919 175.038 1.881 RESID 385 (N): CA 53.173 53.173 53.174 -0.001 RESID 385 (N): CB 37.502 37.502 38.673 -1.171 RESID 385 (N): H 8.669 8.669 8.246 0.423 RESID 386 (G): N 106.569 106.569 106.158 0.411 RESID 386 (G): C 174.412 174.412 174.269 0.143 RESID 386 (G): CA 45.845 45.845 45.413 0.433 RESID 386 (G): H 8.202 8.202 8.194 0.008 RESID 387 (Q): N 120.270 120.270 120.543 -0.273 RESID 387 (Q): HA 4.590 4.590 4.483 0.107 RESID 387 (Q): CA 53.497 53.497 52.975 0.522 RESID 387 (Q): CB 27.754 27.754 28.895 -1.141 RESID 387 (Q): H 7.998 7.998 8.026 -0.028 RESID 388 (P): HA 4.526 4.526 4.349 0.177 RESID 388 (P): C 176.554 176.554 177.287 -0.733 RESID 388 (P): CA 63.055 63.055 62.981 0.074 RESID 388 (P): CB 32.368 32.368 32.213 0.155 RESID 389 (T): N 108.985 108.985 117.176 -8.191 RESID 389 (T): HA 4.292 4.292 4.268 0.024 RESID 389 (T): C 177.599 177.599 176.106 1.493 RESID 389 (T): CA 61.723 61.723 62.301 -0.578 RESID 389 (T): CB 71.140 71.140 69.315 1.825 RESID 389 (T): H 8.449 8.449 8.721 -0.272 RESID 390 (G): N 113.310 113.310 109.751 3.559 RESID 390 (G): C 172.086 172.086 173.448 -1.362 RESID 390 (G): CA 46.834 46.834 45.401 1.433 RESID 390 (G): H 9.049 9.049 8.691 0.358 RESID 391 (V): N 119.036 119.036 119.797 -0.761 RESID 391 (V): HA 5.171 5.171 4.892 0.279 RESID 391 (V): C 174.787 174.787 174.205 0.582 RESID 391 (V): CA 60.070 60.070 61.049 -0.979 RESID 391 (V): CB 34.197 34.197 35.607 -1.410 RESID 391 (V): H 7.809 7.809 7.415 0.394 RESID 392 (A): N 126.730 126.730 128.492 -1.762 RESID 392 (A): HA 5.112 5.112 5.212 -0.100 RESID 392 (A): C 174.237 174.237 175.013 -0.776 RESID 392 (A): CA 49.720 49.720 49.552 0.168 RESID 392 (A): CB 25.613 25.613 22.486 3.127 RESID 392 (A): H 9.107 9.107 8.864 0.243 RESID 393 (V): N 117.635 117.635 119.369 -1.734 RESID 393 (V): HA 4.950 4.950 5.194 -0.244 RESID 393 (V): C 174.280 174.280 174.996 -0.716 RESID 393 (V): CA 60.457 60.457 60.887 -0.430 RESID 393 (V): CB 34.420 34.420 35.275 -0.855 RESID 393 (V): H 8.300 8.300 9.011 -0.711 RESID 394 (V): N 126.499 126.499 124.001 2.498 RESID 394 (V): HA 4.213 4.213 4.821 -0.608 RESID 394 (V): C 172.839 172.839 174.379 -1.540 RESID 394 (V): CA 60.812 60.812 60.593 0.219 RESID 394 (V): CB 34.885 34.885 36.191 -1.306 RESID 394 (V): H 8.745 8.745 9.173 -0.428 RESID 395 (E): N 127.182 127.182 122.086 5.096 RESID 395 (E): HA 4.341 4.341 5.080 -0.739 RESID 395 (E): C 175.731 175.731 174.631 1.100 RESID 395 (E): CA 53.829 53.829 54.196 -0.367 RESID 395 (E): CB 32.740 32.740 34.571 -1.831 RESID 395 (E): H 8.859 8.859 8.832 0.027 RESID 396 (Y): N 128.326 128.326 123.272 5.054 RESID 396 (Y): HA 4.678 4.678 4.992 -0.314 RESID 396 (Y): C 175.308 175.308 176.504 -1.196 RESID 396 (Y): CA 59.814 59.814 57.239 2.575 RESID 396 (Y): CB 39.262 39.262 43.181 -3.919 RESID 396 (Y): H 8.447 8.447 8.121 0.326 RESID 397 (E): N 120.666 120.666 121.887 -1.221 RESID 397 (E): HA 4.092 4.092 4.143 -0.051 RESID 397 (E): C 175.741 175.741 175.770 -0.029 RESID 397 (E): CA 58.906 58.906 58.352 0.554 RESID 397 (E): CB 30.293 30.293 30.010 0.283 RESID 397 (E): H 7.903 7.903 8.464 -0.561 RESID 398 (N): N 115.019 115.019 116.534 -1.515 RESID 398 (N): HA 5.046 5.046 4.946 0.100 RESID 398 (N): C 175.515 175.515 174.816 0.699 RESID 398 (N): CA 51.740 51.740 52.334 -0.594 RESID 398 (N): CB 40.642 40.642 41.299 -0.657 RESID 398 (N): H 9.397 9.397 7.910 1.487 RESID 399 (L): N 128.010 128.010 123.489 4.521 RESID 399 (L): HA 4.044 4.044 4.353 -0.309 RESID 399 (L): C 177.676 177.676 178.440 -0.764 RESID 399 (L): CA 58.347 58.347 58.014 0.334 RESID 399 (L): CB 42.456 42.456 41.806 0.650 RESID 399 (L): H 8.654 8.654 8.938 -0.284 RESID 400 (V): N 110.788 110.788 115.919 -5.131 RESID 400 (V): HA 4.054 4.054 3.810 0.244 RESID 400 (V): C 177.821 177.821 177.486 0.335 RESID 400 (V): CA 64.440 64.440 66.013 -1.573 RESID 400 (V): CB 31.257 31.257 30.922 0.335 RESID 400 (V): H 7.925 7.925 7.946 -0.021 RESID 401 (D): N 122.075 122.075 120.908 1.167 RESID 401 (D): HA 4.432 4.432 4.246 0.186 RESID 401 (D): C 176.801 176.801 177.734 -0.933 RESID 401 (D): CA 56.569 56.569 56.944 -0.375 RESID 401 (D): CB 39.589 39.589 40.565 -0.976 RESID 401 (D): H 7.163 7.163 7.581 -0.418 RESID 402 (A): N 123.673 123.673 122.721 0.952 RESID 402 (A): HA 3.680 3.680 3.623 0.057 RESID 402 (A): C 179.290 179.290 178.821 0.469 RESID 402 (A): CA 55.829 55.829 54.965 0.864 RESID 402 (A): CB 18.024 18.024 18.556 -0.532 RESID 402 (A): H 7.040 7.040 7.715 -0.675 RESID 403 (D): N 115.375 115.375 118.870 -3.495 RESID 403 (D): HA 4.264 4.264 4.337 -0.073 RESID 403 (D): C 179.556 179.556 178.386 1.170 RESID 403 (D): CA 57.170 57.170 57.155 0.015 RESID 403 (D): CB 40.371 40.371 41.001 -0.630 RESID 403 (D): H 8.143 8.143 8.111 0.032 RESID 404 (F): N 120.618 120.618 119.260 1.358 RESID 404 (F): HA 4.352 4.352 4.199 0.153 RESID 404 (F): C 176.521 176.521 177.358 -0.837 RESID 404 (F): CA 60.078 60.078 61.703 -1.625 RESID 404 (F): CB 38.732 38.732 38.889 -0.157 RESID 404 (F): H 7.969 7.969 8.067 -0.098 RESID 405 (C): N 120.485 120.485 118.035 2.450 RESID 405 (C): HA 3.716 3.716 3.948 -0.232 RESID 405 (C): C 176.162 176.162 176.849 -0.687 RESID 405 (C): CA 63.307 63.307 63.498 -0.191 RESID 405 (C): CB 26.159 26.159 26.291 -0.133 RESID 405 (C): H 8.469 8.469 7.704 0.765 RESID 406 (I): N 116.809 116.809 117.998 -1.189 RESID 406 (I): HA 3.320 3.320 3.798 -0.478 RESID 406 (I): C 178.177 178.177 177.506 0.671 RESID 406 (I): CA 65.410 65.410 64.191 1.220 RESID 406 (I): CB 38.091 38.091 37.279 0.812 RESID 406 (I): H 7.326 7.326 7.310 0.016 RESID 407 (Q): N 116.691 116.691 118.079 -1.388 RESID 407 (Q): HA 3.932 3.932 4.094 -0.162 RESID 407 (Q): C 178.126 178.126 177.455 0.671 RESID 407 (Q): CA 58.698 58.698 57.843 0.855 RESID 407 (Q): CB 28.988 28.988 28.301 0.687 RESID 407 (Q): H 7.372 7.372 7.818 -0.446 RESID 408 (K): N 116.463 116.463 117.085 -0.622 RESID 408 (K): HA 4.103 4.103 4.130 -0.027 RESID 408 (K): C 178.435 178.435 177.840 0.595 RESID 408 (K): CA 57.639 57.639 58.167 -0.528 RESID 408 (K): CB 33.506 33.506 33.297 0.209 RESID 408 (K): H 8.554 8.554 7.950 0.604 RESID 409 (L): N 114.998 114.998 115.921 -0.923 RESID 409 (L): HA 4.525 4.525 4.235 0.290 RESID 409 (L): C 177.486 177.486 177.332 0.154 RESID 409 (L): CA 54.712 54.712 55.026 -0.313 RESID 409 (L): CB 43.404 43.404 41.710 1.694 RESID 409 (L): H 8.490 8.490 8.060 0.430 RESID 410 (N): N 118.029 118.029 118.771 -0.742 RESID 410 (N): HA 4.506 4.506 4.653 -0.147 RESID 410 (N): C 177.314 177.314 174.748 2.566 RESID 410 (N): CA 56.026 56.026 53.383 2.643 RESID 410 (N): CB 38.405 38.405 37.063 1.341 RESID 410 (N): H 7.682 7.682 8.498 -0.816 RESID 411 (N): N 122.018 122.018 114.658 7.360 RESID 411 (N): HA 4.445 4.445 4.573 -0.128 RESID 411 (N): C 175.464 175.464 174.541 0.923 RESID 411 (N): CA 55.517 55.517 53.542 1.974 RESID 411 (N): CB 37.801 37.801 38.433 -0.632 RESID 411 (N): H 9.100 9.100 8.247 0.853 RESID 412 (Y): N 122.658 122.658 124.087 -1.429 RESID 412 (Y): HA 4.299 4.299 4.373 -0.074 RESID 412 (Y): C 174.194 174.194 174.710 -0.516 RESID 412 (Y): CA 58.425 58.425 59.475 -1.050 RESID 412 (Y): CB 40.700 40.700 38.884 1.816 RESID 412 (Y): H 8.023 8.023 7.967 0.056 RESID 413 (N): N 125.649 125.649 126.471 -0.822 RESID 413 (N): HA 4.768 4.768 4.924 -0.156 RESID 413 (N): C 172.571 172.571 173.991 -1.420 RESID 413 (N): CB 38.305 38.305 39.254 -0.949 RESID 413 (N): H 7.752 7.752 8.229 -0.477 RESID 414 (Y): N 129.272 129.272 124.987 4.285 RESID 414 (Y): HA 4.748 4.748 4.467 0.281 RESID 414 (Y): C 175.108 175.108 175.457 -0.349 RESID 414 (Y): CB 40.837 40.837 41.202 -0.365 RESID 414 (Y): H 8.886 8.886 8.851 0.035 RESID 415 (G): N 115.011 115.011 115.658 -0.647 RESID 415 (G): C 175.043 175.043 174.971 0.072 RESID 415 (G): CA 46.805 46.805 45.143 1.662 RESID 415 (G): H 8.537 8.537 8.450 0.087 RESID 416 (G): N 104.798 104.798 107.879 -3.081 RESID 416 (G): C 174.338 174.338 174.218 0.120 RESID 416 (G): CA 45.058 45.058 44.544 0.514 RESID 416 (G): H 7.790 7.790 8.051 -0.261 RESID 417 (C): N 120.490 120.490 121.294 -0.804 RESID 417 (C): HA 4.484 4.484 4.527 -0.043 RESID 417 (C): C 173.147 173.147 174.456 -1.309 RESID 417 (C): CA 58.131 58.131 58.170 -0.040 RESID 417 (C): CB 30.636 30.636 29.296 1.341 RESID 417 (C): H 7.554 7.554 7.645 -0.091 RESID 418 (S): N 117.407 117.407 121.100 -3.693 RESID 418 (S): HA 4.653 4.653 4.769 -0.116 RESID 418 (S): C 175.139 175.139 174.352 0.787 RESID 418 (S): CA 57.067 57.067 57.807 -0.740 RESID 418 (S): CB 62.571 62.571 63.555 -0.984 RESID 418 (S): H 8.395 8.395 8.685 -0.290 RESID 419 (L): N 129.091 129.091 129.127 -0.036 RESID 419 (L): HA 4.341 4.341 4.584 -0.243 RESID 419 (L): C 177.225 177.225 176.064 1.161 RESID 419 (L): CA 56.258 56.258 54.625 1.633 RESID 419 (L): CB 42.033 42.033 42.599 -0.566 RESID 419 (L): H 9.033 9.033 8.915 0.118 RESID 420 (Q): N 120.940 120.940 121.212 -0.272 RESID 420 (Q): HA 5.014 5.014 4.915 0.099 RESID 420 (Q): C 175.116 175.116 175.382 -0.266 RESID 420 (Q): CA 54.237 54.237 55.162 -0.925 RESID 420 (Q): CB 29.100 29.100 30.584 -1.484 RESID 420 (Q): H 8.241 8.241 8.691 -0.450 RESID 421 (I): N 126.540 126.540 124.122 2.418 RESID 421 (I): HA 5.344 5.344 5.330 0.014 RESID 421 (I): C 173.854 173.854 175.239 -1.385 RESID 421 (I): CA 59.574 59.574 59.315 0.259 RESID 421 (I): CB 40.541 40.541 40.720 -0.179 RESID 421 (I): H 8.741 8.741 9.087 -0.346 RESID 422 (S): N 119.871 119.871 119.806 0.065 RESID 422 (S): HA 4.529 4.529 4.834 -0.305 RESID 422 (S): C 173.629 173.629 172.702 0.927 RESID 422 (S): CA 56.844 56.844 56.924 -0.080 RESID 422 (S): CB 66.225 66.225 65.669 0.556 RESID 422 (S): H 9.059 9.059 9.207 -0.148 RESID 423 (Y): N 118.624 118.624 122.038 -3.414 RESID 423 (Y): HA 4.907 4.907 4.882 0.025 RESID 423 (Y): C 176.598 176.598 176.982 -0.384 RESID 423 (Y): CA 59.203 59.203 59.491 -0.288 RESID 423 (Y): CB 38.303 38.303 39.114 -0.811 RESID 423 (Y): H 8.199 8.199 8.817 -0.618 RESID 424 (A): N 124.195 124.195 129.432 -5.237 RESID 424 (A): HA 4.544 4.544 4.514 0.030 RESID 424 (A): C 177.120 177.120 177.613 -0.493 RESID 424 (A): CA 51.836 51.836 52.993 -1.157 RESID 424 (A): CB 20.106 20.106 19.564 0.542 RESID 424 (A): H 9.262 9.262 8.773 0.489 RESID 425 (R): N 122.152 122.152 124.246 -2.094 RESID 425 (R): HA 4.502 4.502 4.228 0.274 RESID 425 (R): C 174.676 174.676 176.537 -1.861 RESID 425 (R): CA 54.885 54.885 57.733 -2.848 RESID 425 (R): CB 32.669 32.669 31.043 1.626 RESID 425 (R): H 9.267 9.267 8.752 0.515 RESID 426 (R): N 126.084 126.084 121.121 4.963 RESID 426 (R): HA 4.658 4.658 4.517 0.141 RESID 426 (R): C 174.748 174.748 174.559 0.189 RESID 426 (R): CA 55.370 55.370 54.389 0.981 RESID 426 (R): CB 31.433 31.433 29.822 1.611 RESID 426 (R): H 8.598 8.598 8.015 0.583 N HA C CA CB H RESID 329 (H): ----- -0.338 0.036 1.445 -0.632 ----- RESID 330 (I): 1.914 -0.144 0.744 -0.232 -0.947 -0.400 RESID 331 (D): 3.155 -0.060 -0.177 -0.178 0.560 0.060 RESID 332 (E): 2.943 0.051 -0.218 -0.753 1.556 -0.114 RESID 333 (T): -0.501 -0.142 0.365 -0.403 0.665 -0.046 RESID 334 (A): 2.717 -0.333 1.807 1.174 0.524 0.230 RESID 335 (A): 0.298 -0.333 -0.397 0.704 -0.655 0.900 RESID 336 (K): -3.124 0.060 0.232 -0.176 0.017 0.310 RESID 337 (F): 3.087 0.006 -0.665 0.678 1.276 -0.201 RESID 338 (T): -7.518 -0.286 -0.050 -0.747 0.198 -0.306 RESID 339 (E): 3.037 0.017 0.404 0.557 -0.224 -0.297 RESID 340 (G): 1.464 ----- -1.169 1.040 ----- 0.450 RESID 341 (V): -4.022 0.305 -0.129 0.234 -0.933 -0.069 RESID 342 (N): 6.574 -0.012 ----- ----- 2.038 0.808 RESID 343 (P): ----- 0.252 0.429 -1.153 -0.116 ----- RESID 344 (G): -3.397 ----- 2.473 2.920 ----- -0.040 RESID 345 (G): 0.574 ----- -0.321 0.339 ----- 1.017 RESID 346 (D): -2.095 0.104 -1.403 0.564 2.157 -0.289 RESID 347 (R): -2.766 -1.532 1.011 0.989 2.331 -0.070 RESID 348 (N): 5.656 -0.012 -4.033 0.844 -0.764 -0.139 RESID 349 (C): -2.303 -0.679 0.016 5.021 0.001 0.134 RESID 350 (F): -4.033 0.043 -0.811 -0.417 -0.623 -0.571 RESID 351 (I): -0.288 0.245 -1.173 -1.738 2.194 0.411 RESID 352 (Y): -1.319 -0.384 -0.646 ----- 0.183 0.152 RESID 353 (C): 0.869 0.116 -0.681 -0.531 -0.421 0.188 RESID 354 (S): 0.087 0.388 -0.247 0.263 1.780 0.316 RESID 355 (N): -4.887 -0.016 0.601 -0.427 0.607 -0.055 RESID 356 (L): -4.281 -0.270 ----- 0.319 -0.759 0.883 RESID 357 (P): ----- 0.254 ----- 0.496 -0.846 ----- RESID 358 (F): ----- -0.032 ----- 0.298 -1.012 0.914 RESID 359 (S): -2.451 -0.202 -0.369 -0.426 0.304 -0.180 RESID 360 (T): 0.996 -0.352 -0.882 1.297 -0.435 0.091 RESID 361 (A): 3.792 0.060 0.562 ----- 0.173 1.433 RESID 362 (R): 2.534 -0.246 0.846 1.831 -0.966 0.249 RESID 363 (S): -3.194 -0.105 1.759 1.127 -0.628 0.131 RESID 364 (D): -0.111 0.021 1.501 0.646 0.202 -0.870 RESID 365 (L): -3.761 0.042 0.817 -0.304 -0.394 0.364 RESID 366 (F): 2.430 -0.419 1.257 1.981 0.434 -1.155 RESID 367 (D): 1.465 -0.050 -0.811 -0.211 -0.552 -0.262 RESID 368 (L): 4.803 -0.357 -1.374 1.505 1.115 0.243 RESID 369 (F): -6.128 -0.347 0.527 -0.883 -1.445 -0.189 RESID 370 (G): 4.421 ----- ----- 0.392 ----- -0.347 RESID 371 (P): ----- -0.287 0.481 1.446 0.468 ----- RESID 372 (I): -3.241 -0.489 -1.713 -0.379 -1.077 -1.168 RESID 373 (G): -2.064 ----- -1.314 0.015 ----- -0.154 RESID 374 (K): -4.786 -0.274 1.135 2.249 0.275 -0.403 RESID 375 (I): 0.355 0.737 -0.505 -1.181 3.069 0.141 RESID 376 (N): -1.918 0.136 0.002 -0.983 -0.002 0.083 RESID 377 (N): 0.751 -0.233 -0.688 0.107 3.316 -0.334 RESID 378 (A): 2.462 0.222 -0.554 0.620 0.003 0.450 RESID 379 (E): -3.983 -0.096 0.824 -1.276 0.114 -0.479 RESID 380 (L): -0.552 -0.027 0.689 0.183 -1.581 0.695 RESID 381 (K): 0.743 0.070 ----- 0.390 1.277 0.291 RESID 382 (P): ----- 0.469 -0.225 -0.525 0.335 ----- RESID 383 (Q): -1.173 0.282 ----- 0.118 2.241 0.577 RESID 384 (E): 1.028 -0.059 ----- 0.222 0.418 0.069 RESID 385 (N): 0.166 -0.219 1.881 -0.001 -1.171 0.423 RESID 386 (G): 0.411 ----- 0.143 0.433 ----- 0.008 RESID 387 (Q): -0.273 0.107 ----- 0.522 -1.141 -0.028 RESID 388 (P): ----- 0.177 -0.733 0.074 0.155 ----- RESID 389 (T): -8.191 0.024 1.493 -0.578 1.825 -0.272 RESID 390 (G): 3.559 ----- -1.362 1.433 ----- 0.358 RESID 391 (V): -0.761 0.279 0.582 -0.979 -1.410 0.394 RESID 392 (A): -1.762 -0.100 -0.776 0.168 3.127 0.243 RESID 393 (V): -1.734 -0.244 -0.716 -0.430 -0.855 -0.711 RESID 394 (V): 2.498 -0.608 -1.540 0.219 -1.306 -0.428 RESID 395 (E): 5.096 -0.739 1.100 -0.367 -1.831 0.027 RESID 396 (Y): 5.054 -0.314 -1.196 2.575 -3.919 0.326 RESID 397 (E): -1.221 -0.051 -0.029 0.554 0.283 -0.561 RESID 398 (N): -1.515 0.100 0.699 -0.594 -0.657 1.487 RESID 399 (L): 4.521 -0.309 -0.764 0.334 0.650 -0.284 RESID 400 (V): -5.131 0.244 0.335 -1.573 0.335 -0.021 RESID 401 (D): 1.167 0.186 -0.933 -0.375 -0.976 -0.418 RESID 402 (A): 0.952 0.057 0.469 0.864 -0.532 -0.675 RESID 403 (D): -3.495 -0.073 1.170 0.015 -0.630 0.032 RESID 404 (F): 1.358 0.153 -0.837 -1.625 -0.157 -0.098 RESID 405 (C): 2.450 -0.232 -0.687 -0.191 -0.133 0.765 RESID 406 (I): -1.189 -0.478 0.671 1.220 0.812 0.016 RESID 407 (Q): -1.388 -0.162 0.671 0.855 0.687 -0.446 RESID 408 (K): -0.622 -0.027 0.595 -0.528 0.209 0.604 RESID 409 (L): -0.923 0.290 0.154 -0.313 1.694 0.430 RESID 410 (N): -0.742 -0.147 2.566 2.643 1.341 -0.816 RESID 411 (N): 7.360 -0.128 0.923 1.974 -0.632 0.853 RESID 412 (Y): -1.429 -0.074 -0.516 -1.050 1.816 0.056 RESID 413 (N): -0.822 -0.156 -1.420 ----- -0.949 -0.477 RESID 414 (Y): 4.285 0.281 -0.349 ----- -0.365 0.035 RESID 415 (G): -0.647 ----- 0.072 1.662 ----- 0.087 RESID 416 (G): -3.081 ----- 0.120 0.514 ----- -0.261 RESID 417 (C): -0.804 -0.043 -1.309 -0.040 1.341 -0.091 RESID 418 (S): -3.693 -0.116 0.787 -0.740 -0.984 -0.290 RESID 419 (L): -0.036 -0.243 1.161 1.633 -0.566 0.118 RESID 420 (Q): -0.272 0.099 -0.266 -0.925 -1.484 -0.450 RESID 421 (I): 2.418 0.014 -1.385 0.259 -0.179 -0.346 RESID 422 (S): 0.065 -0.305 0.927 -0.080 0.556 -0.148 RESID 423 (Y): -3.414 0.025 -0.384 -0.288 -0.811 -0.618 RESID 424 (A): -5.237 0.030 -0.493 -1.157 0.542 0.489 RESID 425 (R): -2.094 0.274 -1.861 -2.848 1.626 0.515 RESID 426 (R): 4.963 0.141 0.189 0.981 1.611 0.583 DATA CS_STAT_INFO N RMS: 3.149 ppm Count: 91 Average Difference: 0.219 +/- 3.159 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 108 Average Difference: 0.036 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 89 Average Difference: 0.032 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 94 Average Difference: -0.254 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 90 Average Difference: -0.118 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 92 Average Difference: -0.042 +/- 0.498 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.464 0.065 RESID 328 (S): CA 58.118 58.118 60.093 -1.975 RESID 328 (S): CB 64.117 64.117 63.428 0.689 RESID 329 (H): HA 4.654 4.654 4.721 -0.067 RESID 329 (H): C 173.744 173.744 175.148 -1.404 RESID 329 (H): CA 56.885 56.885 55.854 1.031 RESID 329 (H): CB 30.774 30.774 30.694 0.080 RESID 330 (I): N 122.460 122.460 119.193 3.267 RESID 330 (I): HA 4.082 4.082 4.286 -0.204 RESID 330 (I): C 175.646 175.646 175.230 0.416 RESID 330 (I): CA 61.398 61.398 61.543 -0.145 RESID 330 (I): CB 38.970 38.970 39.771 -0.801 RESID 330 (I): H 8.061 8.061 7.276 0.785 RESID 331 (D): N 124.249 124.249 119.649 4.600 RESID 331 (D): HA 4.660 4.660 4.766 -0.106 RESID 331 (D): C 176.442 176.442 176.499 -0.057 RESID 331 (D): CA 54.302 54.302 53.705 0.597 RESID 331 (D): CB 41.269 41.269 43.046 -1.777 RESID 331 (D): H 8.410 8.410 7.860 0.550 RESID 332 (E): N 123.804 123.804 122.468 1.336 RESID 332 (E): HA 4.228 4.228 4.075 0.153 RESID 332 (E): C 177.825 177.825 177.840 -0.015 RESID 332 (E): CA 58.320 58.320 58.745 -0.425 RESID 332 (E): CB 30.092 30.092 29.508 0.584 RESID 332 (E): H 8.545 8.545 8.775 -0.230 RESID 333 (T): N 116.117 116.117 115.698 0.419 RESID 333 (T): HA 4.011 4.011 4.159 -0.148 RESID 333 (T): C 176.332 176.332 175.397 0.935 RESID 333 (T): CA 65.479 65.479 64.209 1.270 RESID 333 (T): CB 68.808 68.808 68.575 0.233 RESID 333 (T): H 8.226 8.226 8.115 0.111 RESID 334 (A): N 125.189 125.189 122.475 2.714 RESID 334 (A): HA 3.999 3.999 4.241 -0.242 RESID 334 (A): C 180.271 180.271 178.887 1.384 RESID 334 (A): CA 55.469 55.469 54.489 0.980 RESID 334 (A): CB 18.601 18.601 18.298 0.303 RESID 334 (A): H 8.273 8.273 7.599 0.674 RESID 335 (A): N 121.487 121.487 121.213 0.274 RESID 335 (A): HA 3.902 3.902 4.169 -0.267 RESID 335 (A): C 179.157 179.157 179.092 0.065 RESID 335 (A): CA 55.039 55.039 54.616 0.423 RESID 335 (A): CB 18.180 18.180 18.741 -0.560 RESID 335 (A): H 8.369 8.369 7.910 0.459 RESID 336 (K): N 116.913 116.913 119.245 -2.332 RESID 336 (K): HA 4.131 4.131 4.035 0.096 RESID 336 (K): C 178.777 178.777 178.481 0.296 RESID 336 (K): CA 58.398 58.398 59.146 -0.748 RESID 336 (K): CB 32.169 32.169 32.320 -0.151 RESID 336 (K): H 8.035 8.035 7.576 0.459 RESID 337 (F): N 118.691 118.691 116.018 2.673 RESID 337 (F): HA 4.337 4.337 4.350 -0.013 RESID 337 (F): C 175.524 175.524 176.194 -0.670 RESID 337 (F): CA 60.902 60.902 60.276 0.626 RESID 337 (F): CB 40.583 40.583 39.377 1.206 RESID 337 (F): H 8.163 8.163 8.295 -0.132 RESID 338 (T): N 100.949 100.949 108.294 -7.345 RESID 338 (T): HA 4.053 4.053 4.368 -0.315 RESID 338 (T): C 174.723 174.723 174.757 -0.034 RESID 338 (T): CA 61.710 61.710 62.442 -0.732 RESID 338 (T): CB 70.426 70.426 70.491 -0.065 RESID 338 (T): H 7.441 7.441 7.714 -0.273 RESID 339 (E): N 125.851 125.851 123.144 2.707 RESID 339 (E): HA 4.125 4.125 4.180 -0.055 RESID 339 (E): C 177.485 177.485 177.333 0.152 RESID 339 (E): CA 58.023 58.023 57.044 0.979 RESID 339 (E): CB 29.486 29.486 29.936 -0.450 RESID 339 (E): H 7.454 7.454 8.091 -0.637 RESID 340 (G): N 114.957 114.957 113.717 1.240 RESID 340 (G): C 173.236 173.236 174.358 -1.122 RESID 340 (G): CA 46.021 46.021 45.025 0.996 RESID 340 (G): H 9.007 9.007 8.723 0.284 RESID 341 (V): N 117.477 117.477 121.553 -4.076 RESID 341 (V): HA 4.436 4.436 4.067 0.369 RESID 341 (V): C 174.547 174.547 174.865 -0.318 RESID 341 (V): CA 62.563 62.563 62.961 -0.398 RESID 341 (V): CB 31.667 31.667 32.567 -0.900 RESID 341 (V): H 7.237 7.237 7.296 -0.059 RESID 342 (N): N 127.142 127.142 121.971 5.171 RESID 342 (N): HA 4.854 4.854 4.941 -0.087 RESID 342 (N): CB 42.265 42.265 40.202 2.063 RESID 342 (N): H 8.774 8.774 8.049 0.725 RESID 343 (P): HA 3.986 3.986 3.661 0.325 RESID 343 (P): C 177.433 177.433 176.478 0.955 RESID 343 (P): CA 61.945 61.945 62.907 -0.962 RESID 343 (P): CB 31.810 31.810 31.478 0.332 RESID 344 (G): N 104.635 104.635 112.126 -7.491 RESID 344 (G): C 176.810 176.810 174.339 2.471 RESID 344 (G): CA 47.617 47.617 44.745 2.872 RESID 344 (G): H 8.084 8.084 8.444 -0.360 RESID 345 (G): N 108.317 108.317 110.091 -1.774 RESID 345 (G): C 173.452 173.452 173.140 0.312 RESID 345 (G): CA 44.413 44.413 44.178 0.235 RESID 345 (G): H 8.933 8.933 8.191 0.742 RESID 346 (D): N 118.647 118.647 120.373 -1.726 RESID 346 (D): HA 4.635 4.635 4.560 0.075 RESID 346 (D): C 174.546 174.546 174.778 -0.232 RESID 346 (D): CA 53.301 53.301 53.999 -0.698 RESID 346 (D): CB 42.015 42.015 42.040 -0.025 RESID 346 (D): H 8.233 8.233 8.398 -0.165 RESID 347 (R): N 120.155 120.155 122.634 -2.479 RESID 347 (R): HA 1.291 1.291 3.115 -1.824 RESID 347 (R): C 175.352 175.352 174.951 0.401 RESID 347 (R): CA 57.308 57.308 56.808 0.500 RESID 347 (R): CB 30.369 30.369 28.624 1.745 RESID 347 (R): H 7.957 7.957 7.723 0.234 RESID 348 (N): N 122.972 122.972 114.600 8.372 RESID 348 (N): HA 4.597 4.597 4.542 0.055 RESID 348 (N): C 170.699 170.699 175.890 -5.191 RESID 348 (N): CA 53.554 53.554 53.437 0.117 RESID 348 (N): CB 38.940 38.940 38.987 -0.047 RESID 348 (N): H 7.257 7.257 7.945 -0.688 RESID 349 (C): N 113.504 113.504 115.571 -2.067 RESID 349 (C): HA 4.193 4.193 4.495 -0.302 RESID 349 (C): C 173.282 173.282 172.892 0.390 RESID 349 (C): CA 63.320 63.320 59.691 3.629 RESID 349 (C): CB 28.119 28.119 26.169 1.950 RESID 349 (C): H 8.547 8.547 8.551 -0.004 RESID 350 (F): N 117.559 117.559 119.186 -1.627 RESID 350 (F): HA 5.248 5.248 5.292 -0.044 RESID 350 (F): C 174.684 174.684 175.874 -1.190 RESID 350 (F): CA 57.124 57.124 56.981 0.143 RESID 350 (F): CB 40.153 40.153 40.450 -0.297 RESID 350 (F): H 8.412 8.412 8.220 0.192 RESID 351 (I): N 121.862 121.862 122.720 -0.858 RESID 351 (I): HA 4.877 4.877 4.522 0.355 RESID 351 (I): C 173.775 173.775 175.061 -1.286 RESID 351 (I): CA 56.862 56.862 58.696 -1.834 RESID 351 (I): CB 40.043 40.043 37.619 2.424 RESID 351 (I): H 9.703 9.703 9.274 0.429 RESID 352 (Y): N 127.422 127.422 129.039 -1.617 RESID 352 (Y): HA 4.729 4.729 5.118 -0.389 RESID 352 (Y): C 173.208 173.208 173.787 -0.579 RESID 352 (Y): CB 41.940 41.940 41.531 0.409 RESID 352 (Y): H 9.395 9.395 9.191 0.204 RESID 353 (C): N 128.796 128.796 128.208 0.588 RESID 353 (C): HA 5.634 5.634 5.457 0.177 RESID 353 (C): C 172.038 172.038 172.607 -0.569 RESID 353 (C): CA 55.862 55.862 56.198 -0.336 RESID 353 (C): CB 29.687 29.687 30.829 -1.142 RESID 353 (C): H 8.709 8.709 8.680 0.029 RESID 354 (S): N 122.219 122.219 122.890 -0.671 RESID 354 (S): HA 5.574 5.574 5.139 0.435 RESID 354 (S): C 173.380 173.380 174.175 -0.795 RESID 354 (S): CA 56.788 56.788 56.873 -0.085 RESID 354 (S): CB 67.119 67.119 66.307 0.812 RESID 354 (S): H 9.462 9.462 9.294 0.168 RESID 355 (N): N 114.875 114.875 118.293 -3.418 RESID 355 (N): HA 4.376 4.376 4.314 0.062 RESID 355 (N): C 174.593 174.593 174.108 0.485 RESID 355 (N): CA 53.733 53.733 54.205 -0.472 RESID 355 (N): CB 38.325 38.325 37.760 0.565 RESID 355 (N): H 8.566 8.566 8.640 -0.074 RESID 356 (L): N 115.330 115.330 119.404 -4.074 RESID 356 (L): HA 4.252 4.252 4.476 -0.224 RESID 356 (L): CA 54.227 54.227 53.969 0.258 RESID 356 (L): CB 40.986 40.986 41.678 -0.693 RESID 356 (L): H 8.783 8.783 7.929 0.854 RESID 357 (P): HA 4.462 4.462 4.097 0.365 RESID 357 (P): CA 62.861 62.861 62.282 0.579 RESID 357 (P): CB 31.705 31.705 32.508 -0.803 RESID 358 (F): HA 4.477 4.477 4.529 -0.052 RESID 358 (F): CA 58.773 58.773 58.848 -0.075 RESID 358 (F): CB 37.249 37.249 38.429 -1.180 RESID 358 (F): H 9.179 9.179 8.239 0.940 RESID 359 (S): N 112.113 112.113 114.640 -2.527 RESID 359 (S): HA 4.322 4.322 4.531 -0.209 RESID 359 (S): C 174.469 174.469 174.753 -0.284 RESID 359 (S): CA 58.445 58.445 58.775 -0.330 RESID 359 (S): CB 63.157 63.157 62.865 0.292 RESID 359 (S): H 7.886 7.886 8.032 -0.146 RESID 360 (T): N 120.161 120.161 118.534 1.627 RESID 360 (T): HA 3.985 3.985 4.481 -0.496 RESID 360 (T): C 172.629 172.629 173.268 -0.639 RESID 360 (T): CA 65.828 65.828 64.425 1.403 RESID 360 (T): CB 69.263 69.263 69.813 -0.550 RESID 360 (T): H 7.578 7.578 7.459 0.119 RESID 361 (A): N 131.908 131.908 127.635 4.273 RESID 361 (A): HA 4.858 4.858 4.715 0.143 RESID 361 (A): C 178.432 178.432 177.855 0.577 RESID 361 (A): CB 21.595 21.595 21.341 0.254 RESID 361 (A): H 9.728 9.728 8.090 1.638 RESID 362 (R): N 123.089 123.089 119.787 3.302 RESID 362 (R): HA 3.742 3.742 3.965 -0.223 RESID 362 (R): C 178.911 178.911 177.954 0.957 RESID 362 (R): CA 61.052 61.052 59.674 1.378 RESID 362 (R): CB 29.222 29.222 30.121 -0.899 RESID 362 (R): H 9.146 9.146 8.803 0.343 RESID 363 (S): N 110.693 110.693 113.251 -2.558 RESID 363 (S): HA 4.245 4.245 4.418 -0.173 RESID 363 (S): C 177.428 177.428 175.995 1.433 RESID 363 (S): CA 61.746 61.746 60.465 1.281 RESID 363 (S): CB 61.841 61.841 62.746 -0.905 RESID 363 (S): H 8.542 8.542 8.355 0.187 RESID 364 (D): N 120.802 120.802 121.760 -0.958 RESID 364 (D): HA 4.506 4.506 4.648 -0.142 RESID 364 (D): C 178.851 178.851 177.092 1.759 RESID 364 (D): CA 57.314 57.314 55.863 1.451 RESID 364 (D): CB 41.201 41.201 40.912 0.289 RESID 364 (D): H 7.324 7.324 7.782 -0.458 RESID 365 (L): N 116.278 116.278 118.837 -2.559 RESID 365 (L): HA 3.986 3.986 4.132 -0.146 RESID 365 (L): C 179.427 179.427 177.904 1.523 RESID 365 (L): CA 57.272 57.272 57.270 0.002 RESID 365 (L): CB 41.145 41.145 42.029 -0.884 RESID 365 (L): H 7.860 7.860 7.482 0.378 RESID 366 (F): N 117.171 117.171 117.198 -0.027 RESID 366 (F): HA 3.865 3.865 4.305 -0.440 RESID 366 (F): C 178.806 178.806 177.603 1.203 RESID 366 (F): CA 62.476 62.476 60.722 1.754 RESID 366 (F): CB 38.288 38.288 37.700 0.588 RESID 366 (F): H 7.327 7.327 7.919 -0.592 RESID 367 (D): N 120.564 120.564 119.571 0.993 RESID 367 (D): HA 4.480 4.480 4.535 -0.055 RESID 367 (D): C 176.534 176.534 177.390 -0.856 RESID 367 (D): CA 57.056 57.056 57.608 -0.552 RESID 367 (D): CB 40.638 40.638 41.281 -0.643 RESID 367 (D): H 7.445 7.445 8.392 -0.947 RESID 368 (L): N 119.432 119.432 114.420 5.012 RESID 368 (L): HA 4.025 4.025 4.344 -0.319 RESID 368 (L): C 176.145 176.145 177.377 -1.232 RESID 368 (L): CA 56.873 56.873 55.562 1.311 RESID 368 (L): CB 43.319 43.319 42.276 1.044 RESID 368 (L): H 7.606 7.606 7.384 0.222 RESID 369 (F): N 112.071 112.071 117.819 -5.748 RESID 369 (F): HA 4.232 4.232 4.518 -0.286 RESID 369 (F): C 178.931 178.931 178.393 0.538 RESID 369 (F): CA 59.997 59.997 60.778 -0.781 RESID 369 (F): CB 38.252 38.252 39.776 -1.524 RESID 369 (F): H 8.345 8.345 8.422 -0.077 RESID 370 (G): N 112.888 112.888 108.113 4.775 RESID 370 (G): CA 47.798 47.798 47.416 0.382 RESID 370 (G): H 7.930 7.930 8.518 -0.588 RESID 371 (P): HA 4.303 4.303 4.454 -0.151 RESID 371 (P): C 177.165 177.165 176.866 0.299 RESID 371 (P): CA 64.983 64.983 64.022 0.962 RESID 371 (P): CB 31.938 31.938 31.288 0.650 RESID 372 (I): N 114.504 114.504 116.717 -2.213 RESID 372 (I): HA 3.768 3.768 4.106 -0.338 RESID 372 (I): C 175.350 175.350 177.194 -1.844 RESID 372 (I): CA 61.367 61.367 61.452 -0.085 RESID 372 (I): CB 37.369 37.369 38.054 -0.685 RESID 372 (I): H 6.958 6.958 7.983 -1.025 RESID 373 (G): N 104.318 104.318 106.557 -2.239 RESID 373 (G): C 170.883 170.883 173.608 -2.725 RESID 373 (G): CA 44.944 44.944 44.928 0.016 RESID 373 (G): H 7.378 7.378 8.328 -0.950 RESID 374 (K): N 117.509 117.509 123.953 -6.444 RESID 374 (K): HA 4.189 4.189 4.579 -0.390 RESID 374 (K): C 176.856 176.856 175.592 1.264 RESID 374 (K): CA 58.072 58.072 54.560 3.512 RESID 374 (K): CB 32.810 32.810 30.902 1.908 RESID 374 (K): H 8.142 8.142 8.672 -0.530 RESID 375 (I): N 128.142 128.142 124.612 3.530 RESID 375 (I): HA 4.034 4.034 3.000 1.034 RESID 375 (I): C 176.114 176.114 176.631 -0.517 RESID 375 (I): CA 60.410 60.410 62.381 -1.971 RESID 375 (I): CB 40.568 40.568 37.004 3.564 RESID 375 (I): H 8.618 8.618 7.698 0.920 RESID 376 (N): N 125.368 125.368 127.178 -1.810 RESID 376 (N): HA 4.741 4.741 4.636 0.105 RESID 376 (N): C 175.240 175.240 174.721 0.519 RESID 376 (N): CA 53.588 53.588 53.859 -0.271 RESID 376 (N): CB 39.260 39.260 39.935 -0.675 RESID 376 (N): H 8.887 8.887 8.814 0.073 RESID 377 (N): N 115.475 115.475 115.907 -0.432 RESID 377 (N): HA 4.583 4.583 4.829 -0.246 RESID 377 (N): C 171.812 171.812 172.347 -0.535 RESID 377 (N): CA 52.860 52.860 53.000 -0.140 RESID 377 (N): CB 45.153 45.153 42.068 3.085 RESID 377 (N): H 7.318 7.318 7.844 -0.526 RESID 378 (A): N 123.304 123.304 120.938 2.366 RESID 378 (A): HA 4.936 4.936 4.773 0.163 RESID 378 (A): C 174.171 174.171 174.660 -0.489 RESID 378 (A): CA 52.279 52.279 51.650 0.629 RESID 378 (A): CB 21.364 21.364 21.557 -0.193 RESID 378 (A): H 8.599 8.599 8.148 0.451 RESID 379 (E): N 115.865 115.865 118.670 -2.805 RESID 379 (E): HA 4.703 4.703 4.645 0.058 RESID 379 (E): C 175.279 175.279 174.456 0.823 RESID 379 (E): CA 53.706 53.706 54.931 -1.225 RESID 379 (E): CB 34.662 34.662 34.429 0.233 RESID 379 (E): H 8.281 8.281 8.715 -0.434 RESID 380 (L): N 121.221 121.221 122.132 -0.911 RESID 380 (L): HA 4.740 4.740 4.617 0.123 RESID 380 (L): C 177.196 177.196 176.634 0.562 RESID 380 (L): CA 53.694 53.694 53.984 -0.291 RESID 380 (L): CB 42.181 42.181 42.969 -0.788 RESID 380 (L): H 9.226 9.226 8.508 0.718 RESID 381 (K): N 125.411 125.411 124.583 0.828 RESID 381 (K): HA 4.661 4.661 4.563 0.098 RESID 381 (K): CA 53.835 53.835 53.152 0.683 RESID 381 (K): CB 34.425 34.425 33.249 1.176 RESID 381 (K): H 8.666 8.666 8.553 0.113 RESID 382 (P): HA 4.892 4.892 4.614 0.278 RESID 382 (P): C 175.862 175.862 176.191 -0.329 RESID 382 (P): CA 62.380 62.380 62.456 -0.076 RESID 382 (P): CB 33.002 33.002 32.983 0.019 RESID 383 (Q): N 116.126 116.126 121.218 -5.092 RESID 383 (Q): HA 4.674 4.674 4.562 0.112 RESID 383 (Q): CA 55.004 55.004 54.406 0.598 RESID 383 (Q): CB 31.028 31.028 30.826 0.202 RESID 383 (Q): H 8.730 8.730 8.486 0.244 RESID 384 (E): N 122.808 122.808 126.268 -3.460 RESID 384 (E): HA 4.094 4.094 4.079 0.015 RESID 384 (E): CA 59.023 59.023 58.682 0.341 RESID 384 (E): CB 30.110 30.110 29.430 0.680 RESID 384 (E): H 8.775 8.775 8.931 -0.156 RESID 385 (N): N 116.384 116.384 116.257 0.127 RESID 385 (N): HA 4.521 4.521 4.680 -0.159 RESID 385 (N): C 176.919 176.919 175.900 1.019 RESID 385 (N): CA 53.173 53.173 52.988 0.185 RESID 385 (N): CB 37.502 37.502 38.552 -1.050 RESID 385 (N): H 8.669 8.669 7.847 0.822 RESID 386 (G): N 106.569 106.569 106.685 -0.116 RESID 386 (G): C 174.412 174.412 174.360 0.052 RESID 386 (G): CA 45.845 45.845 45.268 0.577 RESID 386 (G): H 8.202 8.202 8.013 0.189 RESID 387 (Q): N 120.270 120.270 119.896 0.374 RESID 387 (Q): HA 4.590 4.590 4.684 -0.094 RESID 387 (Q): CA 53.497 53.497 52.349 1.148 RESID 387 (Q): CB 27.754 27.754 29.098 -1.344 RESID 387 (Q): H 7.998 7.998 8.036 -0.038 RESID 388 (P): HA 4.526 4.526 4.549 -0.023 RESID 388 (P): C 176.554 176.554 176.944 -0.390 RESID 388 (P): CA 63.055 63.055 63.073 -0.018 RESID 388 (P): CB 32.368 32.368 32.582 -0.214 RESID 389 (T): N 108.985 108.985 116.606 -7.621 RESID 389 (T): HA 4.292 4.292 4.362 -0.070 RESID 389 (T): C 177.599 177.599 176.167 1.432 RESID 389 (T): CA 61.723 61.723 61.727 -0.004 RESID 389 (T): CB 71.140 71.140 69.202 1.938 RESID 389 (T): H 8.449 8.449 8.715 -0.266 RESID 390 (G): N 113.310 113.310 109.511 3.799 RESID 390 (G): C 172.086 172.086 173.481 -1.395 RESID 390 (G): CA 46.834 46.834 45.334 1.500 RESID 390 (G): H 9.049 9.049 8.695 0.354 RESID 391 (V): N 119.036 119.036 120.172 -1.136 RESID 391 (V): HA 5.171 5.171 4.855 0.316 RESID 391 (V): C 174.787 174.787 174.217 0.570 RESID 391 (V): CA 60.070 60.070 60.956 -0.886 RESID 391 (V): CB 34.197 34.197 35.295 -1.099 RESID 391 (V): H 7.809 7.809 7.619 0.190 RESID 392 (A): N 126.730 126.730 128.654 -1.924 RESID 392 (A): HA 5.112 5.112 5.226 -0.114 RESID 392 (A): C 174.237 174.237 175.249 -1.012 RESID 392 (A): CA 49.720 49.720 49.547 0.173 RESID 392 (A): CB 25.613 25.613 22.132 3.481 RESID 392 (A): H 9.107 9.107 8.914 0.193 RESID 393 (V): N 117.635 117.635 120.691 -3.056 RESID 393 (V): HA 4.950 4.950 5.097 -0.147 RESID 393 (V): C 174.280 174.280 175.073 -0.793 RESID 393 (V): CA 60.457 60.457 61.177 -0.720 RESID 393 (V): CB 34.420 34.420 34.443 -0.023 RESID 393 (V): H 8.300 8.300 9.020 -0.720 RESID 394 (V): N 126.499 126.499 124.691 1.808 RESID 394 (V): HA 4.213 4.213 4.794 -0.581 RESID 394 (V): C 172.839 172.839 174.290 -1.451 RESID 394 (V): CA 60.812 60.812 60.616 0.196 RESID 394 (V): CB 34.885 34.885 36.087 -1.202 RESID 394 (V): H 8.745 8.745 9.110 -0.365 RESID 395 (E): N 127.182 127.182 122.756 4.426 RESID 395 (E): HA 4.341 4.341 5.115 -0.774 RESID 395 (E): C 175.731 175.731 174.589 1.142 RESID 395 (E): CA 53.829 53.829 54.282 -0.453 RESID 395 (E): CB 32.740 32.740 34.417 -1.677 RESID 395 (E): H 8.859 8.859 8.986 -0.127 RESID 396 (Y): N 128.326 128.326 124.909 3.417 RESID 396 (Y): HA 4.678 4.678 4.942 -0.264 RESID 396 (Y): C 175.308 175.308 175.519 -0.211 RESID 396 (Y): CA 59.814 59.814 57.623 2.192 RESID 396 (Y): CB 39.262 39.262 42.261 -2.998 RESID 396 (Y): H 8.447 8.447 8.214 0.233 RESID 397 (E): N 120.666 120.666 121.268 -0.602 RESID 397 (E): HA 4.092 4.092 4.025 0.067 RESID 397 (E): C 175.741 175.741 175.989 -0.248 RESID 397 (E): CA 58.906 58.906 59.014 -0.108 RESID 397 (E): CB 30.293 30.293 30.446 -0.153 RESID 397 (E): H 7.903 7.903 8.746 -0.843 RESID 398 (N): N 115.019 115.019 114.079 0.940 RESID 398 (N): HA 5.046 5.046 4.888 0.158 RESID 398 (N): C 175.515 175.515 175.311 0.204 RESID 398 (N): CA 51.740 51.740 52.176 -0.436 RESID 398 (N): CB 40.642 40.642 41.154 -0.512 RESID 398 (N): H 9.397 9.397 7.975 1.422 RESID 399 (L): N 128.010 128.010 122.679 5.331 RESID 399 (L): HA 4.044 4.044 4.283 -0.239 RESID 399 (L): C 177.676 177.676 178.628 -0.952 RESID 399 (L): CA 58.347 58.347 58.259 0.088 RESID 399 (L): CB 42.456 42.456 41.742 0.714 RESID 399 (L): H 8.654 8.654 8.851 -0.197 RESID 400 (V): N 110.788 110.788 115.289 -4.501 RESID 400 (V): HA 4.054 4.054 3.823 0.231 RESID 400 (V): C 177.821 177.821 177.530 0.291 RESID 400 (V): CA 64.440 64.440 65.957 -1.517 RESID 400 (V): CB 31.257 31.257 30.923 0.334 RESID 400 (V): H 7.925 7.925 8.012 -0.087 RESID 401 (D): N 122.075 122.075 120.487 1.588 RESID 401 (D): HA 4.432 4.432 4.308 0.124 RESID 401 (D): C 176.801 176.801 177.375 -0.574 RESID 401 (D): CA 56.569 56.569 56.836 -0.267 RESID 401 (D): CB 39.589 39.589 40.703 -1.113 RESID 401 (D): H 7.163 7.163 7.570 -0.407 RESID 402 (A): N 123.673 123.673 123.192 0.481 RESID 402 (A): HA 3.680 3.680 3.693 -0.013 RESID 402 (A): C 179.290 179.290 178.843 0.447 RESID 402 (A): CA 55.829 55.829 54.798 1.031 RESID 402 (A): CB 18.024 18.024 18.553 -0.529 RESID 402 (A): H 7.040 7.040 7.453 -0.413 RESID 403 (D): N 115.375 115.375 119.689 -4.314 RESID 403 (D): HA 4.264 4.264 4.402 -0.138 RESID 403 (D): C 179.556 179.556 178.325 1.231 RESID 403 (D): CA 57.170 57.170 57.428 -0.258 RESID 403 (D): CB 40.371 40.371 40.922 -0.552 RESID 403 (D): H 8.143 8.143 8.488 -0.345 RESID 404 (F): N 120.618 120.618 119.334 1.284 RESID 404 (F): HA 4.352 4.352 4.156 0.196 RESID 404 (F): C 176.521 176.521 177.689 -1.168 RESID 404 (F): CA 60.078 60.078 61.574 -1.496 RESID 404 (F): CB 38.732 38.732 38.859 -0.127 RESID 404 (F): H 7.969 7.969 7.905 0.064 RESID 405 (C): N 120.485 120.485 117.771 2.714 RESID 405 (C): HA 3.716 3.716 3.942 -0.226 RESID 405 (C): C 176.162 176.162 176.870 -0.708 RESID 405 (C): CA 63.307 63.307 63.645 -0.338 RESID 405 (C): CB 26.159 26.159 26.107 0.052 RESID 405 (C): H 8.469 8.469 7.810 0.659 RESID 406 (I): N 116.809 116.809 118.488 -1.679 RESID 406 (I): HA 3.320 3.320 3.780 -0.460 RESID 406 (I): C 178.177 178.177 177.622 0.555 RESID 406 (I): CA 65.410 65.410 64.270 1.140 RESID 406 (I): CB 38.091 38.091 37.256 0.835 RESID 406 (I): H 7.326 7.326 7.379 -0.053 RESID 407 (Q): N 116.691 116.691 118.140 -1.449 RESID 407 (Q): HA 3.932 3.932 4.056 -0.124 RESID 407 (Q): C 178.126 178.126 177.411 0.715 RESID 407 (Q): CA 58.698 58.698 57.819 0.879 RESID 407 (Q): CB 28.988 28.988 28.404 0.584 RESID 407 (Q): H 7.372 7.372 7.949 -0.577 RESID 408 (K): N 116.463 116.463 117.519 -1.056 RESID 408 (K): HA 4.103 4.103 4.161 -0.058 RESID 408 (K): C 178.435 178.435 178.242 0.193 RESID 408 (K): CA 57.639 57.639 58.094 -0.455 RESID 408 (K): CB 33.506 33.506 33.352 0.154 RESID 408 (K): H 8.554 8.554 7.911 0.643 RESID 409 (L): N 114.998 114.998 116.972 -1.974 RESID 409 (L): HA 4.525 4.525 4.234 0.291 RESID 409 (L): C 177.486 177.486 177.230 0.256 RESID 409 (L): CA 54.712 54.712 54.724 -0.012 RESID 409 (L): CB 43.404 43.404 41.618 1.786 RESID 409 (L): H 8.490 8.490 8.186 0.304 RESID 410 (N): N 118.029 118.029 116.455 1.574 RESID 410 (N): HA 4.506 4.506 4.562 -0.056 RESID 410 (N): C 177.314 177.314 174.561 2.753 RESID 410 (N): CA 56.026 56.026 53.625 2.401 RESID 410 (N): CB 38.405 38.405 37.729 0.676 RESID 410 (N): H 7.682 7.682 8.662 -0.980 RESID 411 (N): N 122.018 122.018 113.588 8.430 RESID 411 (N): HA 4.445 4.445 4.674 -0.229 RESID 411 (N): C 175.464 175.464 174.014 1.450 RESID 411 (N): CA 55.517 55.517 52.965 2.552 RESID 411 (N): CB 37.801 37.801 39.065 -1.264 RESID 411 (N): H 9.100 9.100 7.804 1.296 RESID 412 (Y): N 122.658 122.658 123.027 -0.369 RESID 412 (Y): HA 4.299 4.299 4.493 -0.194 RESID 412 (Y): C 174.194 174.194 174.332 -0.138 RESID 412 (Y): CA 58.425 58.425 58.815 -0.390 RESID 412 (Y): CB 40.700 40.700 39.157 1.543 RESID 412 (Y): H 8.023 8.023 8.046 -0.023 RESID 413 (N): N 125.649 125.649 126.896 -1.247 RESID 413 (N): HA 4.768 4.768 4.885 -0.117 RESID 413 (N): C 172.571 172.571 173.848 -1.277 RESID 413 (N): CB 38.305 38.305 39.179 -0.874 RESID 413 (N): H 7.752 7.752 8.335 -0.583 RESID 414 (Y): N 129.272 129.272 125.448 3.824 RESID 414 (Y): HA 4.748 4.748 4.433 0.315 RESID 414 (Y): C 175.108 175.108 175.418 -0.310 RESID 414 (Y): CB 40.837 40.837 41.268 -0.431 RESID 414 (Y): H 8.886 8.886 8.867 0.019 RESID 415 (G): N 115.011 115.011 115.469 -0.458 RESID 415 (G): C 175.043 175.043 175.003 0.040 RESID 415 (G): CA 46.805 46.805 45.198 1.607 RESID 415 (G): H 8.537 8.537 8.468 0.069 RESID 416 (G): N 104.798 104.798 107.928 -3.130 RESID 416 (G): C 174.338 174.338 174.288 0.050 RESID 416 (G): CA 45.058 45.058 44.568 0.490 RESID 416 (G): H 7.790 7.790 8.067 -0.277 RESID 417 (C): N 120.490 120.490 121.384 -0.894 RESID 417 (C): HA 4.484 4.484 4.517 -0.033 RESID 417 (C): C 173.147 173.147 174.468 -1.321 RESID 417 (C): CA 58.131 58.131 58.274 -0.143 RESID 417 (C): CB 30.636 30.636 29.150 1.486 RESID 417 (C): H 7.554 7.554 7.719 -0.165 RESID 418 (S): N 117.407 117.407 121.060 -3.653 RESID 418 (S): HA 4.653 4.653 4.844 -0.191 RESID 418 (S): C 175.139 175.139 174.322 0.817 RESID 418 (S): CA 57.067 57.067 57.711 -0.644 RESID 418 (S): CB 62.571 62.571 63.563 -0.992 RESID 418 (S): H 8.395 8.395 8.647 -0.252 RESID 419 (L): N 129.091 129.091 128.482 0.609 RESID 419 (L): HA 4.341 4.341 4.614 -0.273 RESID 419 (L): C 177.225 177.225 176.606 0.619 RESID 419 (L): CA 56.258 56.258 54.528 1.730 RESID 419 (L): CB 42.033 42.033 42.858 -0.826 RESID 419 (L): H 9.033 9.033 8.567 0.466 RESID 420 (Q): N 120.940 120.940 120.564 0.376 RESID 420 (Q): HA 5.014 5.014 4.968 0.046 RESID 420 (Q): C 175.116 175.116 175.238 -0.122 RESID 420 (Q): CA 54.237 54.237 54.633 -0.396 RESID 420 (Q): CB 29.100 29.100 32.167 -3.067 RESID 420 (Q): H 8.241 8.241 8.672 -0.431 RESID 421 (I): N 126.540 126.540 124.198 2.342 RESID 421 (I): HA 5.344 5.344 5.309 0.035 RESID 421 (I): C 173.854 173.854 175.117 -1.263 RESID 421 (I): CA 59.574 59.574 59.250 0.324 RESID 421 (I): CB 40.541 40.541 41.061 -0.520 RESID 421 (I): H 8.741 8.741 9.255 -0.514 RESID 422 (S): N 119.871 119.871 119.465 0.406 RESID 422 (S): HA 4.529 4.529 4.784 -0.255 RESID 422 (S): C 173.629 173.629 172.670 0.959 RESID 422 (S): CA 56.844 56.844 56.699 0.145 RESID 422 (S): CB 66.225 66.225 65.536 0.689 RESID 422 (S): H 9.059 9.059 9.228 -0.169 RESID 423 (Y): N 118.624 118.624 121.792 -3.168 RESID 423 (Y): HA 4.907 4.907 4.952 -0.045 RESID 423 (Y): C 176.598 176.598 176.569 0.029 RESID 423 (Y): CA 59.203 59.203 59.642 -0.438 RESID 423 (Y): CB 38.303 38.303 39.325 -1.022 RESID 423 (Y): H 8.199 8.199 8.659 -0.460 RESID 424 (A): N 124.195 124.195 127.455 -3.260 RESID 424 (A): HA 4.544 4.544 4.579 -0.035 RESID 424 (A): C 177.120 177.120 177.697 -0.577 RESID 424 (A): CA 51.836 51.836 52.755 -0.919 RESID 424 (A): CB 20.106 20.106 19.735 0.371 RESID 424 (A): H 9.262 9.262 8.747 0.515 RESID 425 (R): N 122.152 122.152 124.638 -2.486 RESID 425 (R): HA 4.502 4.502 4.231 0.271 RESID 425 (R): C 174.676 174.676 176.225 -1.549 RESID 425 (R): CA 54.885 54.885 58.023 -3.138 RESID 425 (R): CB 32.669 32.669 31.030 1.639 RESID 425 (R): H 9.267 9.267 8.672 0.595 RESID 426 (R): N 126.084 126.084 121.137 4.947 RESID 426 (R): HA 4.658 4.658 4.478 0.180 RESID 426 (R): C 174.748 174.748 174.785 -0.037 RESID 426 (R): CA 55.370 55.370 54.229 1.141 RESID 426 (R): CB 31.433 31.433 29.040 2.393 RESID 426 (R): H 8.598 8.598 8.090 0.508 N HA C CA CB H RESID 329 (H): ----- -0.067 -1.404 1.031 0.080 ----- RESID 330 (I): 3.267 -0.204 0.416 -0.145 -0.801 0.785 RESID 331 (D): 4.600 -0.106 -0.057 0.597 -1.777 0.550 RESID 332 (E): 1.336 0.153 -0.015 -0.425 0.584 -0.230 RESID 333 (T): 0.419 -0.148 0.935 1.270 0.233 0.111 RESID 334 (A): 2.714 -0.242 1.384 0.980 0.303 0.674 RESID 335 (A): 0.274 -0.267 0.065 0.423 -0.560 0.459 RESID 336 (K): -2.332 0.096 0.296 -0.748 -0.151 0.459 RESID 337 (F): 2.673 -0.013 -0.670 0.626 1.206 -0.132 RESID 338 (T): -7.345 -0.315 -0.034 -0.732 -0.065 -0.273 RESID 339 (E): 2.707 -0.055 0.152 0.979 -0.450 -0.637 RESID 340 (G): 1.240 ----- -1.122 0.996 ----- 0.284 RESID 341 (V): -4.076 0.369 -0.318 -0.398 -0.900 -0.059 RESID 342 (N): 5.171 -0.087 ----- ----- 2.063 0.725 RESID 343 (P): ----- 0.325 0.955 -0.962 0.332 ----- RESID 344 (G): -7.491 ----- 2.471 2.872 ----- -0.360 RESID 345 (G): -1.774 ----- 0.312 0.235 ----- 0.742 RESID 346 (D): -1.726 0.075 -0.232 -0.698 -0.025 -0.165 RESID 347 (R): -2.479 -1.824 0.401 0.500 1.745 0.234 RESID 348 (N): 8.372 0.055 -5.191 0.117 -0.047 -0.688 RESID 349 (C): -2.067 -0.302 0.390 3.629 1.950 -0.004 RESID 350 (F): -1.627 -0.044 -1.190 0.143 -0.297 0.192 RESID 351 (I): -0.858 0.355 -1.286 -1.834 2.424 0.429 RESID 352 (Y): -1.617 -0.389 -0.579 ----- 0.409 0.204 RESID 353 (C): 0.588 0.177 -0.569 -0.336 -1.142 0.029 RESID 354 (S): -0.671 0.435 -0.795 -0.085 0.812 0.168 RESID 355 (N): -3.418 0.062 0.485 -0.472 0.565 -0.074 RESID 356 (L): -4.074 -0.224 ----- 0.258 -0.693 0.854 RESID 357 (P): ----- 0.365 ----- 0.579 -0.803 ----- RESID 358 (F): ----- -0.052 ----- -0.075 -1.180 0.940 RESID 359 (S): -2.527 -0.209 -0.284 -0.330 0.292 -0.146 RESID 360 (T): 1.627 -0.496 -0.639 1.403 -0.550 0.119 RESID 361 (A): 4.273 0.143 0.577 ----- 0.254 1.638 RESID 362 (R): 3.302 -0.223 0.957 1.378 -0.899 0.343 RESID 363 (S): -2.558 -0.173 1.433 1.281 -0.905 0.187 RESID 364 (D): -0.958 -0.142 1.759 1.451 0.289 -0.458 RESID 365 (L): -2.559 -0.146 1.523 0.002 -0.884 0.378 RESID 366 (F): -0.027 -0.440 1.203 1.754 0.588 -0.592 RESID 367 (D): 0.993 -0.055 -0.856 -0.552 -0.643 -0.947 RESID 368 (L): 5.012 -0.319 -1.232 1.311 1.044 0.222 RESID 369 (F): -5.748 -0.286 0.538 -0.781 -1.524 -0.077 RESID 370 (G): 4.775 ----- ----- 0.382 ----- -0.588 RESID 371 (P): ----- -0.151 0.299 0.962 0.650 ----- RESID 372 (I): -2.213 -0.338 -1.844 -0.085 -0.685 -1.025 RESID 373 (G): -2.239 ----- -2.725 0.016 ----- -0.950 RESID 374 (K): -6.444 -0.390 1.264 3.512 1.908 -0.530 RESID 375 (I): 3.530 1.034 -0.517 -1.971 3.564 0.920 RESID 376 (N): -1.810 0.105 0.519 -0.271 -0.675 0.073 RESID 377 (N): -0.432 -0.246 -0.535 -0.140 3.085 -0.526 RESID 378 (A): 2.366 0.163 -0.489 0.629 -0.193 0.451 RESID 379 (E): -2.805 0.058 0.823 -1.225 0.233 -0.434 RESID 380 (L): -0.911 0.123 0.562 -0.291 -0.788 0.718 RESID 381 (K): 0.828 0.098 ----- 0.683 1.176 0.113 RESID 382 (P): ----- 0.278 -0.329 -0.076 0.019 ----- RESID 383 (Q): -5.092 0.112 ----- 0.598 0.202 0.244 RESID 384 (E): -3.460 0.015 ----- 0.341 0.680 -0.156 RESID 385 (N): 0.127 -0.159 1.019 0.185 -1.050 0.822 RESID 386 (G): -0.116 ----- 0.052 0.577 ----- 0.189 RESID 387 (Q): 0.374 -0.094 ----- 1.148 -1.344 -0.038 RESID 388 (P): ----- -0.023 -0.390 -0.018 -0.214 ----- RESID 389 (T): -7.621 -0.070 1.432 -0.004 1.938 -0.266 RESID 390 (G): 3.799 ----- -1.395 1.500 ----- 0.354 RESID 391 (V): -1.136 0.316 0.570 -0.886 -1.099 0.190 RESID 392 (A): -1.924 -0.114 -1.012 0.173 3.481 0.193 RESID 393 (V): -3.056 -0.147 -0.793 -0.720 -0.023 -0.720 RESID 394 (V): 1.808 -0.581 -1.451 0.196 -1.202 -0.365 RESID 395 (E): 4.426 -0.774 1.142 -0.453 -1.677 -0.127 RESID 396 (Y): 3.417 -0.264 -0.211 2.192 -2.998 0.233 RESID 397 (E): -0.602 0.067 -0.248 -0.108 -0.153 -0.843 RESID 398 (N): 0.940 0.158 0.204 -0.436 -0.512 1.422 RESID 399 (L): 5.331 -0.239 -0.952 0.088 0.714 -0.197 RESID 400 (V): -4.501 0.231 0.291 -1.517 0.334 -0.087 RESID 401 (D): 1.588 0.124 -0.574 -0.267 -1.113 -0.407 RESID 402 (A): 0.481 -0.013 0.447 1.031 -0.529 -0.413 RESID 403 (D): -4.314 -0.138 1.231 -0.258 -0.552 -0.345 RESID 404 (F): 1.284 0.196 -1.168 -1.496 -0.127 0.064 RESID 405 (C): 2.714 -0.226 -0.708 -0.338 0.052 0.659 RESID 406 (I): -1.679 -0.460 0.555 1.140 0.835 -0.053 RESID 407 (Q): -1.449 -0.124 0.715 0.879 0.584 -0.577 RESID 408 (K): -1.056 -0.058 0.193 -0.455 0.154 0.643 RESID 409 (L): -1.974 0.291 0.256 -0.012 1.786 0.304 RESID 410 (N): 1.574 -0.056 2.753 2.401 0.676 -0.980 RESID 411 (N): 8.430 -0.229 1.450 2.552 -1.264 1.296 RESID 412 (Y): -0.369 -0.194 -0.138 -0.390 1.543 -0.023 RESID 413 (N): -1.247 -0.117 -1.277 ----- -0.874 -0.583 RESID 414 (Y): 3.824 0.315 -0.310 ----- -0.431 0.019 RESID 415 (G): -0.458 ----- 0.040 1.607 ----- 0.069 RESID 416 (G): -3.130 ----- 0.050 0.490 ----- -0.277 RESID 417 (C): -0.894 -0.033 -1.321 -0.143 1.486 -0.165 RESID 418 (S): -3.653 -0.191 0.817 -0.644 -0.992 -0.252 RESID 419 (L): 0.609 -0.273 0.619 1.730 -0.826 0.466 RESID 420 (Q): 0.376 0.046 -0.122 -0.396 -3.067 -0.431 RESID 421 (I): 2.342 0.035 -1.263 0.324 -0.520 -0.514 RESID 422 (S): 0.406 -0.255 0.959 0.145 0.689 -0.169 RESID 423 (Y): -3.168 -0.045 0.029 -0.438 -1.022 -0.460 RESID 424 (A): -3.260 -0.035 -0.577 -0.919 0.371 0.515 RESID 425 (R): -2.486 0.271 -1.549 -3.138 1.639 0.595 RESID 426 (R): 4.947 0.180 -0.037 1.141 2.393 0.508 DATA CS_STAT_INFO N RMS: 3.274 ppm Count: 91 Average Difference: 0.226 +/- 3.284 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 108 Average Difference: 0.025 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 89 Average Difference: 0.043 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 94 Average Difference: -0.242 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 90 Average Difference: -0.087 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 92 Average Difference: -0.048 +/- 0.537 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.281 0.248 RESID 328 (S): CA 58.118 58.118 58.435 -0.317 RESID 328 (S): CB 64.117 64.117 63.153 0.964 RESID 329 (H): HA 4.654 4.654 4.436 0.218 RESID 329 (H): C 173.744 173.744 173.632 0.112 RESID 329 (H): CA 56.885 56.885 56.873 0.012 RESID 329 (H): CB 30.774 30.774 29.855 0.919 RESID 330 (I): N 122.460 122.460 122.378 0.082 RESID 330 (I): HA 4.082 4.082 4.045 0.036 RESID 330 (I): C 175.646 175.646 175.316 0.330 RESID 330 (I): CA 61.398 61.398 61.431 -0.034 RESID 330 (I): CB 38.970 38.970 38.777 0.193 RESID 330 (I): H 8.061 8.061 8.218 -0.157 RESID 331 (D): N 124.249 124.249 121.263 2.986 RESID 331 (D): HA 4.660 4.660 4.465 0.195 RESID 331 (D): C 176.442 176.442 177.814 -1.372 RESID 331 (D): CA 54.302 54.302 56.842 -2.540 RESID 331 (D): CB 41.269 41.269 40.861 0.408 RESID 331 (D): H 8.410 8.410 8.572 -0.162 RESID 332 (E): N 123.804 123.804 120.392 3.412 RESID 332 (E): HA 4.228 4.228 4.270 -0.042 RESID 332 (E): C 177.825 177.825 178.412 -0.587 RESID 332 (E): CA 58.320 58.320 58.815 -0.495 RESID 332 (E): CB 30.092 30.092 29.403 0.689 RESID 332 (E): H 8.545 8.545 8.877 -0.332 RESID 333 (T): N 116.117 116.117 115.708 0.409 RESID 333 (T): HA 4.011 4.011 4.074 -0.063 RESID 333 (T): C 176.332 176.332 175.463 0.869 RESID 333 (T): CA 65.479 65.479 65.682 -0.203 RESID 333 (T): CB 68.808 68.808 68.072 0.736 RESID 333 (T): H 8.226 8.226 8.118 0.108 RESID 334 (A): N 125.189 125.189 122.466 2.723 RESID 334 (A): HA 3.999 3.999 4.227 -0.228 RESID 334 (A): C 180.271 180.271 178.611 1.660 RESID 334 (A): CA 55.469 55.469 54.457 1.012 RESID 334 (A): CB 18.601 18.601 18.042 0.559 RESID 334 (A): H 8.273 8.273 7.885 0.388 RESID 335 (A): N 121.487 121.487 121.416 0.071 RESID 335 (A): HA 3.902 3.902 4.186 -0.284 RESID 335 (A): C 179.157 179.157 179.555 -0.398 RESID 335 (A): CA 55.039 55.039 54.851 0.188 RESID 335 (A): CB 18.180 18.180 18.706 -0.526 RESID 335 (A): H 8.369 8.369 7.793 0.576 RESID 336 (K): N 116.913 116.913 118.658 -1.745 RESID 336 (K): HA 4.131 4.131 4.112 0.019 RESID 336 (K): C 178.777 178.777 178.337 0.440 RESID 336 (K): CA 58.398 58.398 58.628 -0.230 RESID 336 (K): CB 32.169 32.169 32.155 0.014 RESID 336 (K): H 8.035 8.035 7.620 0.415 RESID 337 (F): N 118.691 118.691 116.118 2.573 RESID 337 (F): HA 4.337 4.337 4.357 -0.020 RESID 337 (F): C 175.524 175.524 176.022 -0.498 RESID 337 (F): CA 60.902 60.902 60.008 0.894 RESID 337 (F): CB 40.583 40.583 39.497 1.086 RESID 337 (F): H 8.163 8.163 8.340 -0.177 RESID 338 (T): N 100.949 100.949 107.896 -6.947 RESID 338 (T): HA 4.053 4.053 4.364 -0.311 RESID 338 (T): C 174.723 174.723 174.718 0.005 RESID 338 (T): CA 61.710 61.710 62.413 -0.703 RESID 338 (T): CB 70.426 70.426 70.647 -0.221 RESID 338 (T): H 7.441 7.441 7.723 -0.282 RESID 339 (E): N 125.851 125.851 123.521 2.330 RESID 339 (E): HA 4.125 4.125 4.212 -0.087 RESID 339 (E): C 177.485 177.485 177.377 0.108 RESID 339 (E): CA 58.023 58.023 57.348 0.675 RESID 339 (E): CB 29.486 29.486 29.996 -0.510 RESID 339 (E): H 7.454 7.454 8.245 -0.791 RESID 340 (G): N 114.957 114.957 113.820 1.137 RESID 340 (G): C 173.236 173.236 174.168 -0.932 RESID 340 (G): CA 46.021 46.021 45.147 0.874 RESID 340 (G): H 9.007 9.007 8.716 0.291 RESID 341 (V): N 117.477 117.477 121.787 -4.310 RESID 341 (V): HA 4.436 4.436 4.059 0.377 RESID 341 (V): C 174.547 174.547 174.832 -0.285 RESID 341 (V): CA 62.563 62.563 62.898 -0.335 RESID 341 (V): CB 31.667 31.667 32.517 -0.850 RESID 341 (V): H 7.237 7.237 7.291 -0.054 RESID 342 (N): N 127.142 127.142 121.947 5.195 RESID 342 (N): HA 4.854 4.854 4.934 -0.080 RESID 342 (N): CB 42.265 42.265 40.048 2.217 RESID 342 (N): H 8.774 8.774 8.059 0.715 RESID 343 (P): HA 3.986 3.986 3.618 0.368 RESID 343 (P): C 177.433 177.433 176.964 0.469 RESID 343 (P): CA 61.945 61.945 63.151 -1.206 RESID 343 (P): CB 31.810 31.810 31.569 0.241 RESID 344 (G): N 104.635 104.635 109.955 -5.320 RESID 344 (G): C 176.810 176.810 174.554 2.256 RESID 344 (G): CA 47.617 47.617 44.789 2.828 RESID 344 (G): H 8.084 8.084 8.057 0.027 RESID 345 (G): N 108.317 108.317 107.821 0.496 RESID 345 (G): C 173.452 173.452 172.801 0.651 RESID 345 (G): CA 44.413 44.413 43.989 0.424 RESID 345 (G): H 8.933 8.933 8.143 0.790 RESID 346 (D): N 118.647 118.647 120.359 -1.712 RESID 346 (D): HA 4.635 4.635 4.605 0.030 RESID 346 (D): C 174.546 174.546 175.467 -0.921 RESID 346 (D): CA 53.301 53.301 53.417 -0.116 RESID 346 (D): CB 42.015 42.015 42.072 -0.057 RESID 346 (D): H 8.233 8.233 8.353 -0.120 RESID 347 (R): N 120.155 120.155 118.531 1.624 RESID 347 (R): HA 1.291 1.291 2.885 -1.594 RESID 347 (R): C 175.352 175.352 175.067 0.285 RESID 347 (R): CA 57.308 57.308 56.121 1.187 RESID 347 (R): CB 30.369 30.369 27.431 2.938 RESID 347 (R): H 7.957 7.957 7.762 0.195 RESID 348 (N): N 122.972 122.972 115.296 7.676 RESID 348 (N): HA 4.597 4.597 4.516 0.081 RESID 348 (N): C 170.699 170.699 175.575 -4.876 RESID 348 (N): CA 53.554 53.554 53.626 -0.072 RESID 348 (N): CB 38.940 38.940 39.150 -0.210 RESID 348 (N): H 7.257 7.257 8.180 -0.923 RESID 349 (C): N 113.504 113.504 114.273 -0.769 RESID 349 (C): HA 4.193 4.193 4.510 -0.317 RESID 349 (C): C 173.282 173.282 173.291 -0.009 RESID 349 (C): CA 63.320 63.320 59.993 3.327 RESID 349 (C): CB 28.119 28.119 26.569 1.550 RESID 349 (C): H 8.547 8.547 8.470 0.077 RESID 350 (F): N 117.559 117.559 118.324 -0.765 RESID 350 (F): HA 5.248 5.248 5.269 -0.021 RESID 350 (F): C 174.684 174.684 175.993 -1.309 RESID 350 (F): CA 57.124 57.124 57.343 -0.219 RESID 350 (F): CB 40.153 40.153 40.538 -0.385 RESID 350 (F): H 8.412 8.412 8.198 0.214 RESID 351 (I): N 121.862 121.862 122.286 -0.424 RESID 351 (I): HA 4.877 4.877 4.667 0.210 RESID 351 (I): C 173.775 173.775 174.978 -1.203 RESID 351 (I): CA 56.862 56.862 58.508 -1.646 RESID 351 (I): CB 40.043 40.043 38.059 1.984 RESID 351 (I): H 9.703 9.703 9.312 0.391 RESID 352 (Y): N 127.422 127.422 128.947 -1.525 RESID 352 (Y): HA 4.729 4.729 5.070 -0.341 RESID 352 (Y): C 173.208 173.208 173.884 -0.676 RESID 352 (Y): CB 41.940 41.940 41.490 0.450 RESID 352 (Y): H 9.395 9.395 9.210 0.185 RESID 353 (C): N 128.796 128.796 127.955 0.841 RESID 353 (C): HA 5.634 5.634 5.588 0.046 RESID 353 (C): C 172.038 172.038 172.559 -0.521 RESID 353 (C): CA 55.862 55.862 56.452 -0.590 RESID 353 (C): CB 29.687 29.687 30.434 -0.747 RESID 353 (C): H 8.709 8.709 8.653 0.056 RESID 354 (S): N 122.219 122.219 122.385 -0.166 RESID 354 (S): HA 5.574 5.574 5.167 0.407 RESID 354 (S): C 173.380 173.380 173.520 -0.140 RESID 354 (S): CA 56.788 56.788 56.325 0.463 RESID 354 (S): CB 67.119 67.119 65.155 1.964 RESID 354 (S): H 9.462 9.462 9.146 0.316 RESID 355 (N): N 114.875 114.875 120.405 -5.530 RESID 355 (N): HA 4.376 4.376 4.333 0.043 RESID 355 (N): C 174.593 174.593 173.924 0.669 RESID 355 (N): CA 53.733 53.733 54.090 -0.356 RESID 355 (N): CB 38.325 38.325 37.649 0.676 RESID 355 (N): H 8.566 8.566 8.547 0.019 RESID 356 (L): N 115.330 115.330 119.567 -4.237 RESID 356 (L): HA 4.252 4.252 4.411 -0.159 RESID 356 (L): CA 54.227 54.227 54.201 0.026 RESID 356 (L): CB 40.986 40.986 41.797 -0.811 RESID 356 (L): H 8.783 8.783 7.960 0.823 RESID 357 (P): HA 4.462 4.462 4.107 0.355 RESID 357 (P): CA 62.861 62.861 62.377 0.484 RESID 357 (P): CB 31.705 31.705 32.466 -0.761 RESID 358 (F): HA 4.477 4.477 4.480 -0.003 RESID 358 (F): CA 58.773 58.773 58.992 -0.219 RESID 358 (F): CB 37.249 37.249 38.383 -1.134 RESID 358 (F): H 9.179 9.179 8.368 0.811 RESID 359 (S): N 112.113 112.113 114.126 -2.013 RESID 359 (S): HA 4.322 4.322 4.530 -0.208 RESID 359 (S): C 174.469 174.469 174.569 -0.100 RESID 359 (S): CA 58.445 58.445 58.874 -0.429 RESID 359 (S): CB 63.157 63.157 63.111 0.047 RESID 359 (S): H 7.886 7.886 8.000 -0.114 RESID 360 (T): N 120.161 120.161 118.184 1.977 RESID 360 (T): HA 3.985 3.985 4.445 -0.460 RESID 360 (T): C 172.629 172.629 173.374 -0.745 RESID 360 (T): CA 65.828 65.828 64.521 1.307 RESID 360 (T): CB 69.263 69.263 69.864 -0.601 RESID 360 (T): H 7.578 7.578 7.493 0.085 RESID 361 (A): N 131.908 131.908 128.145 3.763 RESID 361 (A): HA 4.858 4.858 4.739 0.119 RESID 361 (A): C 178.432 178.432 177.963 0.469 RESID 361 (A): CB 21.595 21.595 21.304 0.291 RESID 361 (A): H 9.728 9.728 8.111 1.617 RESID 362 (R): N 123.089 123.089 119.949 3.140 RESID 362 (R): HA 3.742 3.742 3.982 -0.240 RESID 362 (R): C 178.911 178.911 177.964 0.947 RESID 362 (R): CA 61.052 61.052 59.947 1.105 RESID 362 (R): CB 29.222 29.222 30.242 -1.020 RESID 362 (R): H 9.146 9.146 8.779 0.367 RESID 363 (S): N 110.693 110.693 112.696 -2.003 RESID 363 (S): HA 4.245 4.245 4.434 -0.189 RESID 363 (S): C 177.428 177.428 175.737 1.691 RESID 363 (S): CA 61.746 61.746 60.605 1.141 RESID 363 (S): CB 61.841 61.841 62.544 -0.702 RESID 363 (S): H 8.542 8.542 8.274 0.268 RESID 364 (D): N 120.802 120.802 121.245 -0.443 RESID 364 (D): HA 4.506 4.506 4.636 -0.130 RESID 364 (D): C 178.851 178.851 177.512 1.339 RESID 364 (D): CA 57.314 57.314 55.922 1.392 RESID 364 (D): CB 41.201 41.201 41.080 0.121 RESID 364 (D): H 7.324 7.324 7.767 -0.443 RESID 365 (L): N 116.278 116.278 119.322 -3.044 RESID 365 (L): HA 3.986 3.986 4.086 -0.100 RESID 365 (L): C 179.427 179.427 178.153 1.274 RESID 365 (L): CA 57.272 57.272 57.594 -0.322 RESID 365 (L): CB 41.145 41.145 41.925 -0.780 RESID 365 (L): H 7.860 7.860 7.413 0.447 RESID 366 (F): N 117.171 117.171 115.979 1.192 RESID 366 (F): HA 3.865 3.865 4.248 -0.383 RESID 366 (F): C 178.806 178.806 177.714 1.092 RESID 366 (F): CA 62.476 62.476 60.943 1.533 RESID 366 (F): CB 38.288 38.288 37.726 0.562 RESID 366 (F): H 7.327 7.327 8.053 -0.726 RESID 367 (D): N 120.564 120.564 119.201 1.363 RESID 367 (D): HA 4.480 4.480 4.528 -0.048 RESID 367 (D): C 176.534 176.534 177.369 -0.835 RESID 367 (D): CA 57.056 57.056 57.438 -0.382 RESID 367 (D): CB 40.638 40.638 41.302 -0.664 RESID 367 (D): H 7.445 7.445 8.276 -0.831 RESID 368 (L): N 119.432 119.432 114.273 5.159 RESID 368 (L): HA 4.025 4.025 4.422 -0.397 RESID 368 (L): C 176.145 176.145 177.435 -1.290 RESID 368 (L): CA 56.873 56.873 55.474 1.399 RESID 368 (L): CB 43.319 43.319 42.364 0.955 RESID 368 (L): H 7.606 7.606 7.537 0.069 RESID 369 (F): N 112.071 112.071 118.835 -6.764 RESID 369 (F): HA 4.232 4.232 4.594 -0.362 RESID 369 (F): C 178.931 178.931 178.252 0.679 RESID 369 (F): CA 59.997 59.997 60.008 -0.010 RESID 369 (F): CB 38.252 38.252 39.595 -1.343 RESID 369 (F): H 8.345 8.345 8.561 -0.216 RESID 370 (G): N 112.888 112.888 107.790 5.098 RESID 370 (G): CA 47.798 47.798 47.423 0.375 RESID 370 (G): H 7.930 7.930 7.964 -0.034 RESID 371 (P): HA 4.303 4.303 4.583 -0.280 RESID 371 (P): C 177.165 177.165 177.148 0.017 RESID 371 (P): CA 64.983 64.983 63.337 1.646 RESID 371 (P): CB 31.938 31.938 31.446 0.492 RESID 372 (I): N 114.504 114.504 117.973 -3.469 RESID 372 (I): HA 3.768 3.768 4.064 -0.296 RESID 372 (I): C 175.350 175.350 176.212 -0.862 RESID 372 (I): CA 61.367 61.367 61.685 -0.318 RESID 372 (I): CB 37.369 37.369 38.440 -1.071 RESID 372 (I): H 6.958 6.958 7.825 -0.867 RESID 373 (G): N 104.318 104.318 104.935 -0.617 RESID 373 (G): C 170.883 170.883 172.303 -1.420 RESID 373 (G): CA 44.944 44.944 44.559 0.385 RESID 373 (G): H 7.378 7.378 7.382 -0.004 RESID 374 (K): N 117.509 117.509 122.261 -4.752 RESID 374 (K): HA 4.189 4.189 4.397 -0.208 RESID 374 (K): C 176.856 176.856 175.593 1.263 RESID 374 (K): CA 58.072 58.072 56.043 2.029 RESID 374 (K): CB 32.810 32.810 32.540 0.270 RESID 374 (K): H 8.142 8.142 8.485 -0.343 RESID 375 (I): N 128.142 128.142 128.097 0.045 RESID 375 (I): HA 4.034 4.034 3.488 0.546 RESID 375 (I): C 176.114 176.114 176.486 -0.372 RESID 375 (I): CA 60.410 60.410 61.729 -1.319 RESID 375 (I): CB 40.568 40.568 37.571 2.997 RESID 375 (I): H 8.618 8.618 8.453 0.165 RESID 376 (N): N 125.368 125.368 127.946 -2.578 RESID 376 (N): HA 4.741 4.741 4.651 0.090 RESID 376 (N): C 175.240 175.240 174.993 0.247 RESID 376 (N): CA 53.588 53.588 54.659 -1.071 RESID 376 (N): CB 39.260 39.260 39.164 0.095 RESID 376 (N): H 8.887 8.887 8.813 0.074 RESID 377 (N): N 115.475 115.475 114.778 0.697 RESID 377 (N): HA 4.583 4.583 4.828 -0.245 RESID 377 (N): C 171.812 171.812 172.517 -0.705 RESID 377 (N): CA 52.860 52.860 52.778 0.082 RESID 377 (N): CB 45.153 45.153 41.817 3.336 RESID 377 (N): H 7.318 7.318 7.754 -0.436 RESID 378 (A): N 123.304 123.304 120.982 2.322 RESID 378 (A): HA 4.936 4.936 4.768 0.168 RESID 378 (A): C 174.171 174.171 174.644 -0.473 RESID 378 (A): CA 52.279 52.279 51.643 0.636 RESID 378 (A): CB 21.364 21.364 21.503 -0.139 RESID 378 (A): H 8.599 8.599 8.163 0.436 RESID 379 (E): N 115.865 115.865 118.410 -2.545 RESID 379 (E): HA 4.703 4.703 4.667 0.036 RESID 379 (E): C 175.279 175.279 174.442 0.837 RESID 379 (E): CA 53.706 53.706 54.936 -1.230 RESID 379 (E): CB 34.662 34.662 34.531 0.131 RESID 379 (E): H 8.281 8.281 8.744 -0.463 RESID 380 (L): N 121.221 121.221 121.969 -0.748 RESID 380 (L): HA 4.740 4.740 4.676 0.064 RESID 380 (L): C 177.196 177.196 176.617 0.579 RESID 380 (L): CA 53.694 53.694 53.840 -0.146 RESID 380 (L): CB 42.181 42.181 43.089 -0.908 RESID 380 (L): H 9.226 9.226 8.522 0.704 RESID 381 (K): N 125.411 125.411 124.766 0.645 RESID 381 (K): HA 4.661 4.661 4.558 0.103 RESID 381 (K): CA 53.835 53.835 53.408 0.427 RESID 381 (K): CB 34.425 34.425 33.172 1.253 RESID 381 (K): H 8.666 8.666 8.577 0.089 RESID 382 (P): HA 4.892 4.892 4.459 0.433 RESID 382 (P): C 175.862 175.862 175.846 0.016 RESID 382 (P): CA 62.380 62.380 62.660 -0.280 RESID 382 (P): CB 33.002 33.002 32.420 0.582 RESID 383 (Q): N 116.126 116.126 118.891 -2.765 RESID 383 (Q): HA 4.674 4.674 4.518 0.156 RESID 383 (Q): CA 55.004 55.004 55.636 -0.632 RESID 383 (Q): CB 31.028 31.028 30.877 0.152 RESID 383 (Q): H 8.730 8.730 8.233 0.497 RESID 384 (E): N 122.808 122.808 127.051 -4.243 RESID 384 (E): HA 4.094 4.094 4.103 -0.009 RESID 384 (E): CA 59.023 59.023 58.629 0.394 RESID 384 (E): CB 30.110 30.110 29.434 0.676 RESID 384 (E): H 8.775 8.775 9.005 -0.230 RESID 385 (N): N 116.384 116.384 116.559 -0.175 RESID 385 (N): HA 4.521 4.521 4.636 -0.115 RESID 385 (N): C 176.919 176.919 176.021 0.898 RESID 385 (N): CA 53.173 53.173 53.140 0.033 RESID 385 (N): CB 37.502 37.502 38.597 -1.095 RESID 385 (N): H 8.669 8.669 7.981 0.688 RESID 386 (G): N 106.569 106.569 106.130 0.439 RESID 386 (G): C 174.412 174.412 173.950 0.462 RESID 386 (G): CA 45.845 45.845 45.316 0.528 RESID 386 (G): H 8.202 8.202 7.785 0.417 RESID 387 (Q): N 120.270 120.270 119.459 0.811 RESID 387 (Q): HA 4.590 4.590 4.687 -0.097 RESID 387 (Q): CA 53.497 53.497 52.292 1.205 RESID 387 (Q): CB 27.754 27.754 30.220 -2.466 RESID 387 (Q): H 7.998 7.998 7.924 0.074 RESID 388 (P): HA 4.526 4.526 4.486 0.040 RESID 388 (P): C 176.554 176.554 177.201 -0.647 RESID 388 (P): CA 63.055 63.055 62.927 0.128 RESID 388 (P): CB 32.368 32.368 32.710 -0.342 RESID 389 (T): N 108.985 108.985 115.708 -6.723 RESID 389 (T): HA 4.292 4.292 4.358 -0.066 RESID 389 (T): C 177.599 177.599 176.183 1.416 RESID 389 (T): CA 61.723 61.723 62.271 -0.548 RESID 389 (T): CB 71.140 71.140 69.231 1.909 RESID 389 (T): H 8.449 8.449 8.698 -0.249 RESID 390 (G): N 113.310 113.310 109.665 3.645 RESID 390 (G): C 172.086 172.086 173.497 -1.411 RESID 390 (G): CA 46.834 46.834 45.435 1.399 RESID 390 (G): H 9.049 9.049 8.743 0.306 RESID 391 (V): N 119.036 119.036 120.353 -1.317 RESID 391 (V): HA 5.171 5.171 4.856 0.315 RESID 391 (V): C 174.787 174.787 174.299 0.488 RESID 391 (V): CA 60.070 60.070 61.015 -0.945 RESID 391 (V): CB 34.197 34.197 34.992 -0.796 RESID 391 (V): H 7.809 7.809 7.630 0.179 RESID 392 (A): N 126.730 126.730 128.758 -2.028 RESID 392 (A): HA 5.112 5.112 5.261 -0.149 RESID 392 (A): C 174.237 174.237 175.228 -0.991 RESID 392 (A): CA 49.720 49.720 49.529 0.191 RESID 392 (A): CB 25.613 25.613 22.178 3.435 RESID 392 (A): H 9.107 9.107 8.912 0.195 RESID 393 (V): N 117.635 117.635 120.299 -2.664 RESID 393 (V): HA 4.950 4.950 5.146 -0.196 RESID 393 (V): C 174.280 174.280 175.093 -0.813 RESID 393 (V): CA 60.457 60.457 61.071 -0.614 RESID 393 (V): CB 34.420 34.420 34.683 -0.263 RESID 393 (V): H 8.300 8.300 9.005 -0.705 RESID 394 (V): N 126.499 126.499 124.291 2.208 RESID 394 (V): HA 4.213 4.213 4.861 -0.648 RESID 394 (V): C 172.839 172.839 174.467 -1.628 RESID 394 (V): CA 60.812 60.812 60.577 0.235 RESID 394 (V): CB 34.885 34.885 36.218 -1.333 RESID 394 (V): H 8.745 8.745 9.230 -0.485 RESID 395 (E): N 127.182 127.182 122.327 4.855 RESID 395 (E): HA 4.341 4.341 5.019 -0.678 RESID 395 (E): C 175.731 175.731 174.621 1.110 RESID 395 (E): CA 53.829 53.829 54.315 -0.485 RESID 395 (E): CB 32.740 32.740 34.316 -1.577 RESID 395 (E): H 8.859 8.859 8.924 -0.065 RESID 396 (Y): N 128.326 128.326 124.456 3.870 RESID 396 (Y): HA 4.678 4.678 4.989 -0.311 RESID 396 (Y): C 175.308 175.308 176.227 -0.919 RESID 396 (Y): CA 59.814 59.814 57.402 2.412 RESID 396 (Y): CB 39.262 39.262 42.681 -3.419 RESID 396 (Y): H 8.447 8.447 8.359 0.088 RESID 397 (E): N 120.666 120.666 121.944 -1.278 RESID 397 (E): HA 4.092 4.092 4.113 -0.021 RESID 397 (E): C 175.741 175.741 175.693 0.048 RESID 397 (E): CA 58.906 58.906 59.130 -0.224 RESID 397 (E): CB 30.293 30.293 30.384 -0.091 RESID 397 (E): H 7.903 7.903 8.678 -0.775 RESID 398 (N): N 115.019 115.019 114.347 0.672 RESID 398 (N): HA 5.046 5.046 4.913 0.133 RESID 398 (N): C 175.515 175.515 175.419 0.096 RESID 398 (N): CA 51.740 51.740 52.151 -0.410 RESID 398 (N): CB 40.642 40.642 41.156 -0.514 RESID 398 (N): H 9.397 9.397 7.909 1.488 RESID 399 (L): N 128.010 128.010 123.177 4.833 RESID 399 (L): HA 4.044 4.044 4.221 -0.177 RESID 399 (L): C 177.676 177.676 178.533 -0.857 RESID 399 (L): CA 58.347 58.347 58.448 -0.101 RESID 399 (L): CB 42.456 42.456 41.804 0.652 RESID 399 (L): H 8.654 8.654 8.933 -0.279 RESID 400 (V): N 110.788 110.788 115.183 -4.395 RESID 400 (V): HA 4.054 4.054 3.860 0.194 RESID 400 (V): C 177.821 177.821 177.592 0.229 RESID 400 (V): CA 64.440 64.440 65.948 -1.508 RESID 400 (V): CB 31.257 31.257 30.995 0.262 RESID 400 (V): H 7.925 7.925 7.968 -0.043 RESID 401 (D): N 122.075 122.075 120.910 1.165 RESID 401 (D): HA 4.432 4.432 4.356 0.076 RESID 401 (D): C 176.801 176.801 177.615 -0.814 RESID 401 (D): CA 56.569 56.569 56.857 -0.288 RESID 401 (D): CB 39.589 39.589 40.659 -1.070 RESID 401 (D): H 7.163 7.163 7.688 -0.525 RESID 402 (A): N 123.673 123.673 123.004 0.669 RESID 402 (A): HA 3.680 3.680 3.286 0.394 RESID 402 (A): C 179.290 179.290 178.728 0.562 RESID 402 (A): CA 55.829 55.829 55.105 0.724 RESID 402 (A): CB 18.024 18.024 18.498 -0.474 RESID 402 (A): H 7.040 7.040 7.782 -0.742 RESID 403 (D): N 115.375 115.375 119.003 -3.628 RESID 403 (D): HA 4.264 4.264 4.332 -0.068 RESID 403 (D): C 179.556 179.556 178.307 1.249 RESID 403 (D): CA 57.170 57.170 57.249 -0.079 RESID 403 (D): CB 40.371 40.371 40.973 -0.602 RESID 403 (D): H 8.143 8.143 8.054 0.089 RESID 404 (F): N 120.618 120.618 119.301 1.317 RESID 404 (F): HA 4.352 4.352 4.107 0.245 RESID 404 (F): C 176.521 176.521 177.403 -0.882 RESID 404 (F): CA 60.078 60.078 61.618 -1.540 RESID 404 (F): CB 38.732 38.732 39.037 -0.305 RESID 404 (F): H 7.969 7.969 7.890 0.079 RESID 405 (C): N 120.485 120.485 118.960 1.525 RESID 405 (C): HA 3.716 3.716 3.796 -0.080 RESID 405 (C): C 176.162 176.162 176.192 -0.030 RESID 405 (C): CA 63.307 63.307 63.236 0.071 RESID 405 (C): CB 26.159 26.159 26.975 -0.816 RESID 405 (C): H 8.469 8.469 7.593 0.876 RESID 406 (I): N 116.809 116.809 118.383 -1.574 RESID 406 (I): HA 3.320 3.320 3.692 -0.372 RESID 406 (I): C 178.177 178.177 177.848 0.329 RESID 406 (I): CA 65.410 65.410 64.323 1.087 RESID 406 (I): CB 38.091 38.091 37.289 0.802 RESID 406 (I): H 7.326 7.326 7.295 0.031 RESID 407 (Q): N 116.691 116.691 118.134 -1.443 RESID 407 (Q): HA 3.932 3.932 4.069 -0.137 RESID 407 (Q): C 178.126 178.126 177.414 0.712 RESID 407 (Q): CA 58.698 58.698 57.877 0.821 RESID 407 (Q): CB 28.988 28.988 28.145 0.843 RESID 407 (Q): H 7.372 7.372 7.805 -0.433 RESID 408 (K): N 116.463 116.463 117.824 -1.361 RESID 408 (K): HA 4.103 4.103 4.217 -0.114 RESID 408 (K): C 178.435 178.435 177.797 0.638 RESID 408 (K): CA 57.639 57.639 58.029 -0.390 RESID 408 (K): CB 33.506 33.506 33.215 0.291 RESID 408 (K): H 8.554 8.554 7.556 0.998 RESID 409 (L): N 114.998 114.998 117.142 -2.144 RESID 409 (L): HA 4.525 4.525 4.254 0.271 RESID 409 (L): C 177.486 177.486 177.575 -0.089 RESID 409 (L): CA 54.712 54.712 55.281 -0.569 RESID 409 (L): CB 43.404 43.404 41.731 1.673 RESID 409 (L): H 8.490 8.490 8.233 0.257 RESID 410 (N): N 118.029 118.029 118.473 -0.444 RESID 410 (N): HA 4.506 4.506 4.622 -0.116 RESID 410 (N): C 177.314 177.314 174.632 2.682 RESID 410 (N): CA 56.026 56.026 53.331 2.695 RESID 410 (N): CB 38.405 38.405 37.598 0.807 RESID 410 (N): H 7.682 7.682 8.435 -0.753 RESID 411 (N): N 122.018 122.018 113.395 8.623 RESID 411 (N): HA 4.445 4.445 4.611 -0.166 RESID 411 (N): C 175.464 175.464 173.919 1.545 RESID 411 (N): CA 55.517 55.517 53.334 2.183 RESID 411 (N): CB 37.801 37.801 38.716 -0.915 RESID 411 (N): H 9.100 9.100 8.086 1.014 RESID 412 (Y): N 122.658 122.658 123.143 -0.485 RESID 412 (Y): HA 4.299 4.299 4.558 -0.259 RESID 412 (Y): C 174.194 174.194 173.975 0.219 RESID 412 (Y): CA 58.425 58.425 58.537 -0.112 RESID 412 (Y): CB 40.700 40.700 39.364 1.336 RESID 412 (Y): H 8.023 8.023 7.916 0.107 RESID 413 (N): N 125.649 125.649 126.935 -1.286 RESID 413 (N): HA 4.768 4.768 4.772 -0.004 RESID 413 (N): C 172.571 172.571 173.449 -0.878 RESID 413 (N): CB 38.305 38.305 39.043 -0.738 RESID 413 (N): H 7.752 7.752 8.461 -0.709 RESID 414 (Y): N 129.272 129.272 128.256 1.016 RESID 414 (Y): HA 4.748 4.748 4.449 0.299 RESID 414 (Y): C 175.108 175.108 175.488 -0.380 RESID 414 (Y): CB 40.837 40.837 41.134 -0.297 RESID 414 (Y): H 8.886 8.886 8.849 0.037 RESID 415 (G): N 115.011 115.011 115.411 -0.400 RESID 415 (G): C 175.043 175.043 175.133 -0.090 RESID 415 (G): CA 46.805 46.805 45.403 1.402 RESID 415 (G): H 8.537 8.537 8.759 -0.222 RESID 416 (G): N 104.798 104.798 107.274 -2.476 RESID 416 (G): C 174.338 174.338 174.648 -0.310 RESID 416 (G): CA 45.058 45.058 44.745 0.313 RESID 416 (G): H 7.790 7.790 8.035 -0.245 RESID 417 (C): N 120.490 120.490 121.213 -0.723 RESID 417 (C): HA 4.484 4.484 4.638 -0.154 RESID 417 (C): C 173.147 173.147 174.424 -1.277 RESID 417 (C): CA 58.131 58.131 57.562 0.570 RESID 417 (C): CB 30.636 30.636 28.946 1.690 RESID 417 (C): H 7.554 7.554 7.766 -0.212 RESID 418 (S): N 117.407 117.407 120.556 -3.149 RESID 418 (S): HA 4.653 4.653 4.862 -0.209 RESID 418 (S): C 175.139 175.139 174.173 0.966 RESID 418 (S): CA 57.067 57.067 57.457 -0.390 RESID 418 (S): CB 62.571 62.571 63.575 -1.004 RESID 418 (S): H 8.395 8.395 8.666 -0.271 RESID 419 (L): N 129.091 129.091 129.039 0.052 RESID 419 (L): HA 4.341 4.341 4.655 -0.314 RESID 419 (L): C 177.225 177.225 176.620 0.605 RESID 419 (L): CA 56.258 56.258 54.636 1.622 RESID 419 (L): CB 42.033 42.033 42.631 -0.598 RESID 419 (L): H 9.033 9.033 8.794 0.239 RESID 420 (Q): N 120.940 120.940 121.027 -0.087 RESID 420 (Q): HA 5.014 5.014 5.024 -0.010 RESID 420 (Q): C 175.116 175.116 175.143 -0.027 RESID 420 (Q): CA 54.237 54.237 53.791 0.446 RESID 420 (Q): CB 29.100 29.100 30.551 -1.451 RESID 420 (Q): H 8.241 8.241 8.669 -0.428 RESID 421 (I): N 126.540 126.540 122.881 3.659 RESID 421 (I): HA 5.344 5.344 5.321 0.023 RESID 421 (I): C 173.854 173.854 175.420 -1.566 RESID 421 (I): CA 59.574 59.574 59.634 -0.060 RESID 421 (I): CB 40.541 40.541 41.373 -0.832 RESID 421 (I): H 8.741 8.741 9.161 -0.420 RESID 422 (S): N 119.871 119.871 119.340 0.531 RESID 422 (S): HA 4.529 4.529 4.894 -0.365 RESID 422 (S): C 173.629 173.629 172.830 0.799 RESID 422 (S): CA 56.844 56.844 56.567 0.277 RESID 422 (S): CB 66.225 66.225 65.308 0.916 RESID 422 (S): H 9.059 9.059 9.112 -0.053 RESID 423 (Y): N 118.624 118.624 121.047 -2.423 RESID 423 (Y): HA 4.907 4.907 4.976 -0.069 RESID 423 (Y): C 176.598 176.598 176.684 -0.086 RESID 423 (Y): CA 59.203 59.203 59.371 -0.168 RESID 423 (Y): CB 38.303 38.303 39.298 -0.995 RESID 423 (Y): H 8.199 8.199 8.840 -0.641 RESID 424 (A): N 124.195 124.195 128.527 -4.332 RESID 424 (A): HA 4.544 4.544 4.683 -0.139 RESID 424 (A): C 177.120 177.120 177.677 -0.557 RESID 424 (A): CA 51.836 51.836 52.528 -0.692 RESID 424 (A): CB 20.106 20.106 19.654 0.452 RESID 424 (A): H 9.262 9.262 8.886 0.376 RESID 425 (R): N 122.152 122.152 124.724 -2.572 RESID 425 (R): HA 4.502 4.502 4.198 0.304 RESID 425 (R): C 174.676 174.676 176.468 -1.792 RESID 425 (R): CA 54.885 54.885 58.123 -3.238 RESID 425 (R): CB 32.669 32.669 30.993 1.676 RESID 425 (R): H 9.267 9.267 8.823 0.444 RESID 426 (R): N 126.084 126.084 119.775 6.309 RESID 426 (R): HA 4.658 4.658 4.497 0.161 RESID 426 (R): C 174.748 174.748 174.619 0.129 RESID 426 (R): CA 55.370 55.370 54.392 0.978 RESID 426 (R): CB 31.433 31.433 29.883 1.550 RESID 426 (R): H 8.598 8.598 8.117 0.481 N HA C CA CB H RESID 329 (H): ----- 0.218 0.112 0.012 0.919 ----- RESID 330 (I): 0.082 0.036 0.330 -0.034 0.193 -0.157 RESID 331 (D): 2.986 0.195 -1.372 -2.540 0.408 -0.162 RESID 332 (E): 3.412 -0.042 -0.587 -0.495 0.689 -0.332 RESID 333 (T): 0.409 -0.063 0.869 -0.203 0.736 0.108 RESID 334 (A): 2.723 -0.228 1.660 1.012 0.559 0.388 RESID 335 (A): 0.071 -0.284 -0.398 0.188 -0.526 0.576 RESID 336 (K): -1.745 0.019 0.440 -0.230 0.014 0.415 RESID 337 (F): 2.573 -0.020 -0.498 0.894 1.086 -0.177 RESID 338 (T): -6.947 -0.311 0.005 -0.703 -0.221 -0.282 RESID 339 (E): 2.330 -0.087 0.108 0.675 -0.510 -0.791 RESID 340 (G): 1.137 ----- -0.932 0.874 ----- 0.291 RESID 341 (V): -4.310 0.377 -0.285 -0.335 -0.850 -0.054 RESID 342 (N): 5.195 -0.080 ----- ----- 2.217 0.715 RESID 343 (P): ----- 0.368 0.469 -1.206 0.241 ----- RESID 344 (G): -5.320 ----- 2.256 2.828 ----- 0.027 RESID 345 (G): 0.496 ----- 0.651 0.424 ----- 0.790 RESID 346 (D): -1.712 0.030 -0.921 -0.116 -0.057 -0.120 RESID 347 (R): 1.624 -1.594 0.285 1.187 2.938 0.195 RESID 348 (N): 7.676 0.081 -4.876 -0.072 -0.210 -0.923 RESID 349 (C): -0.769 -0.317 -0.009 3.327 1.550 0.077 RESID 350 (F): -0.765 -0.021 -1.309 -0.219 -0.385 0.214 RESID 351 (I): -0.424 0.210 -1.203 -1.646 1.984 0.391 RESID 352 (Y): -1.525 -0.341 -0.676 ----- 0.450 0.185 RESID 353 (C): 0.841 0.046 -0.521 -0.590 -0.747 0.056 RESID 354 (S): -0.166 0.407 -0.140 0.463 1.964 0.316 RESID 355 (N): -5.530 0.043 0.669 -0.356 0.676 0.019 RESID 356 (L): -4.237 -0.159 ----- 0.026 -0.811 0.823 RESID 357 (P): ----- 0.355 ----- 0.484 -0.761 ----- RESID 358 (F): ----- -0.003 ----- -0.219 -1.134 0.811 RESID 359 (S): -2.013 -0.208 -0.100 -0.429 0.047 -0.114 RESID 360 (T): 1.977 -0.460 -0.745 1.307 -0.601 0.085 RESID 361 (A): 3.763 0.119 0.469 ----- 0.291 1.617 RESID 362 (R): 3.140 -0.240 0.947 1.105 -1.020 0.367 RESID 363 (S): -2.003 -0.189 1.691 1.141 -0.702 0.268 RESID 364 (D): -0.443 -0.130 1.339 1.392 0.121 -0.443 RESID 365 (L): -3.044 -0.100 1.274 -0.322 -0.780 0.447 RESID 366 (F): 1.192 -0.383 1.092 1.533 0.562 -0.726 RESID 367 (D): 1.363 -0.048 -0.835 -0.382 -0.664 -0.831 RESID 368 (L): 5.159 -0.397 -1.290 1.399 0.955 0.069 RESID 369 (F): -6.764 -0.362 0.679 -0.010 -1.343 -0.216 RESID 370 (G): 5.098 ----- ----- 0.375 ----- -0.034 RESID 371 (P): ----- -0.280 0.017 1.646 0.492 ----- RESID 372 (I): -3.469 -0.296 -0.862 -0.318 -1.071 -0.867 RESID 373 (G): -0.617 ----- -1.420 0.385 ----- -0.004 RESID 374 (K): -4.752 -0.208 1.263 2.029 0.270 -0.343 RESID 375 (I): 0.045 0.546 -0.372 -1.319 2.997 0.165 RESID 376 (N): -2.578 0.090 0.247 -1.071 0.095 0.074 RESID 377 (N): 0.697 -0.245 -0.705 0.082 3.336 -0.436 RESID 378 (A): 2.322 0.168 -0.473 0.636 -0.139 0.436 RESID 379 (E): -2.545 0.036 0.837 -1.230 0.131 -0.463 RESID 380 (L): -0.748 0.064 0.579 -0.146 -0.908 0.704 RESID 381 (K): 0.645 0.103 ----- 0.427 1.253 0.089 RESID 382 (P): ----- 0.433 0.016 -0.280 0.582 ----- RESID 383 (Q): -2.765 0.156 ----- -0.632 0.152 0.497 RESID 384 (E): -4.243 -0.009 ----- 0.394 0.676 -0.230 RESID 385 (N): -0.175 -0.115 0.898 0.033 -1.095 0.688 RESID 386 (G): 0.439 ----- 0.462 0.528 ----- 0.417 RESID 387 (Q): 0.811 -0.097 ----- 1.205 -2.466 0.074 RESID 388 (P): ----- 0.040 -0.647 0.128 -0.342 ----- RESID 389 (T): -6.723 -0.066 1.416 -0.548 1.909 -0.249 RESID 390 (G): 3.645 ----- -1.411 1.399 ----- 0.306 RESID 391 (V): -1.317 0.315 0.488 -0.945 -0.796 0.179 RESID 392 (A): -2.028 -0.149 -0.991 0.191 3.435 0.195 RESID 393 (V): -2.664 -0.196 -0.813 -0.614 -0.263 -0.705 RESID 394 (V): 2.208 -0.648 -1.628 0.235 -1.333 -0.485 RESID 395 (E): 4.855 -0.678 1.110 -0.485 -1.577 -0.065 RESID 396 (Y): 3.870 -0.311 -0.919 2.412 -3.419 0.088 RESID 397 (E): -1.278 -0.021 0.048 -0.224 -0.091 -0.775 RESID 398 (N): 0.672 0.133 0.096 -0.410 -0.514 1.488 RESID 399 (L): 4.833 -0.177 -0.857 -0.101 0.652 -0.279 RESID 400 (V): -4.395 0.194 0.229 -1.508 0.262 -0.043 RESID 401 (D): 1.165 0.076 -0.814 -0.288 -1.070 -0.525 RESID 402 (A): 0.669 0.394 0.562 0.724 -0.474 -0.742 RESID 403 (D): -3.628 -0.068 1.249 -0.079 -0.602 0.089 RESID 404 (F): 1.317 0.245 -0.882 -1.540 -0.305 0.079 RESID 405 (C): 1.525 -0.080 -0.030 0.071 -0.816 0.876 RESID 406 (I): -1.574 -0.372 0.329 1.087 0.802 0.031 RESID 407 (Q): -1.443 -0.137 0.712 0.821 0.843 -0.433 RESID 408 (K): -1.361 -0.114 0.638 -0.390 0.291 0.998 RESID 409 (L): -2.144 0.271 -0.089 -0.569 1.673 0.257 RESID 410 (N): -0.444 -0.116 2.682 2.695 0.807 -0.753 RESID 411 (N): 8.623 -0.166 1.545 2.183 -0.915 1.014 RESID 412 (Y): -0.485 -0.259 0.219 -0.112 1.336 0.107 RESID 413 (N): -1.286 -0.004 -0.878 ----- -0.738 -0.709 RESID 414 (Y): 1.016 0.299 -0.380 ----- -0.297 0.037 RESID 415 (G): -0.400 ----- -0.090 1.402 ----- -0.222 RESID 416 (G): -2.476 ----- -0.310 0.313 ----- -0.245 RESID 417 (C): -0.723 -0.154 -1.277 0.570 1.690 -0.212 RESID 418 (S): -3.149 -0.209 0.966 -0.390 -1.004 -0.271 RESID 419 (L): 0.052 -0.314 0.605 1.622 -0.598 0.239 RESID 420 (Q): -0.087 -0.010 -0.027 0.446 -1.451 -0.428 RESID 421 (I): 3.659 0.023 -1.566 -0.060 -0.832 -0.420 RESID 422 (S): 0.531 -0.365 0.799 0.277 0.916 -0.053 RESID 423 (Y): -2.423 -0.069 -0.086 -0.168 -0.995 -0.641 RESID 424 (A): -4.332 -0.139 -0.557 -0.692 0.452 0.376 RESID 425 (R): -2.572 0.304 -1.792 -3.238 1.676 0.444 RESID 426 (R): 6.309 0.161 0.129 0.978 1.550 0.481 DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 91 Average Difference: 0.147 +/- 3.126 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 108 Average Difference: 0.013 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 89 Average Difference: 0.035 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 94 Average Difference: -0.189 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 90 Average Difference: -0.138 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 92 Average Difference: -0.040 +/- 0.504 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 328 (S): HA 4.529 4.529 4.526 0.003 RESID 328 (S): CA 58.118 58.118 58.291 -0.173 RESID 328 (S): CB 64.117 64.117 63.989 0.128 RESID 329 (H): HA 4.654 4.654 4.783 -0.129 RESID 329 (H): C 173.744 173.744 173.434 0.310 RESID 329 (H): CA 56.885 56.885 56.510 0.375 RESID 329 (H): CB 30.774 30.774 31.877 -1.103 RESID 330 (I): N 122.460 122.460 119.583 2.877 RESID 330 (I): HA 4.082 4.082 4.107 -0.025 RESID 330 (I): C 175.646 175.646 174.532 1.114 RESID 330 (I): CA 61.398 61.398 61.088 0.310 RESID 330 (I): CB 38.970 38.970 39.603 -0.633 RESID 330 (I): H 8.061 8.061 7.546 0.514 RESID 331 (D): N 124.249 124.249 120.493 3.756 RESID 331 (D): HA 4.660 4.660 4.868 -0.208 RESID 331 (D): C 176.442 176.442 176.223 0.219 RESID 331 (D): CA 54.302 54.302 53.990 0.312 RESID 331 (D): CB 41.269 41.269 43.600 -2.331 RESID 331 (D): H 8.410 8.410 7.913 0.497 RESID 332 (E): N 123.804 123.804 123.456 0.348 RESID 332 (E): HA 4.228 4.228 4.343 -0.115 RESID 332 (E): C 177.825 177.825 178.106 -0.281 RESID 332 (E): CA 58.320 58.320 58.479 -0.159 RESID 332 (E): CB 30.092 30.092 29.458 0.634 RESID 332 (E): H 8.545 8.545 8.912 -0.367 RESID 333 (T): N 116.117 116.117 115.401 0.716 RESID 333 (T): HA 4.011 4.011 4.082 -0.071 RESID 333 (T): C 176.332 176.332 175.609 0.723 RESID 333 (T): CA 65.479 65.479 65.106 0.373 RESID 333 (T): CB 68.808 68.808 68.501 0.307 RESID 333 (T): H 8.226 8.226 8.132 0.094 RESID 334 (A): N 125.189 125.189 122.259 2.930 RESID 334 (A): HA 3.999 3.999 4.162 -0.163 RESID 334 (A): C 180.271 180.271 178.827 1.444 RESID 334 (A): CA 55.469 55.469 54.621 0.848 RESID 334 (A): CB 18.601 18.601 18.183 0.418 RESID 334 (A): H 8.273 8.273 7.632 0.641 RESID 335 (A): N 121.487 121.487 121.393 0.094 RESID 335 (A): HA 3.902 3.902 4.225 -0.323 RESID 335 (A): C 179.157 179.157 179.489 -0.332 RESID 335 (A): CA 55.039 55.039 54.785 0.254 RESID 335 (A): CB 18.180 18.180 18.686 -0.506 RESID 335 (A): H 8.369 8.369 8.240 0.129 RESID 336 (K): N 116.913 116.913 119.701 -2.788 RESID 336 (K): HA 4.131 4.131 4.084 0.047 RESID 336 (K): C 178.777 178.777 178.746 0.031 RESID 336 (K): CA 58.398 58.398 58.989 -0.591 RESID 336 (K): CB 32.169 32.169 32.192 -0.023 RESID 336 (K): H 8.035 8.035 7.751 0.284 RESID 337 (F): N 118.691 118.691 117.344 1.347 RESID 337 (F): HA 4.337 4.337 4.431 -0.095 RESID 337 (F): C 175.524 175.524 176.260 -0.736 RESID 337 (F): CA 60.902 60.902 59.883 1.019 RESID 337 (F): CB 40.583 40.583 39.688 0.895 RESID 337 (F): H 8.163 8.163 8.229 -0.066 RESID 338 (T): N 100.949 100.949 108.681 -7.732 RESID 338 (T): HA 4.053 4.053 4.357 -0.304 RESID 338 (T): C 174.723 174.723 174.584 0.139 RESID 338 (T): CA 61.710 61.710 62.352 -0.642 RESID 338 (T): CB 70.426 70.426 70.762 -0.336 RESID 338 (T): H 7.441 7.441 7.716 -0.275 RESID 339 (E): N 125.851 125.851 123.324 2.527 RESID 339 (E): HA 4.125 4.125 4.172 -0.047 RESID 339 (E): C 177.485 177.485 177.268 0.217 RESID 339 (E): CA 58.023 58.023 57.014 1.009 RESID 339 (E): CB 29.486 29.486 29.964 -0.478 RESID 339 (E): H 7.454 7.454 8.223 -0.769 RESID 340 (G): N 114.957 114.957 113.757 1.200 RESID 340 (G): C 173.236 173.236 174.364 -1.128 RESID 340 (G): CA 46.021 46.021 45.010 1.011 RESID 340 (G): H 9.007 9.007 8.702 0.305 RESID 341 (V): N 117.477 117.477 121.547 -4.070 RESID 341 (V): HA 4.436 4.436 4.002 0.434 RESID 341 (V): C 174.547 174.547 174.633 -0.086 RESID 341 (V): CA 62.563 62.563 62.507 0.056 RESID 341 (V): CB 31.667 31.667 32.403 -0.736 RESID 341 (V): H 7.237 7.237 7.281 -0.044 RESID 342 (N): N 127.142 127.142 120.977 6.165 RESID 342 (N): HA 4.854 4.854 4.805 0.049 RESID 342 (N): CB 42.265 42.265 40.155 2.110 RESID 342 (N): H 8.774 8.774 7.967 0.807 RESID 343 (P): HA 3.986 3.986 3.981 0.005 RESID 343 (P): C 177.433 177.433 177.243 0.190 RESID 343 (P): CA 61.945 61.945 63.029 -1.084 RESID 343 (P): CB 31.810 31.810 32.112 -0.302 RESID 344 (G): N 104.635 104.635 106.389 -1.754 RESID 344 (G): C 176.810 176.810 175.068 1.742 RESID 344 (G): CA 47.617 47.617 44.928 2.689 RESID 344 (G): H 8.084 8.084 8.134 -0.050 RESID 345 (G): N 108.317 108.317 107.457 0.860 RESID 345 (G): C 173.452 173.452 173.798 -0.346 RESID 345 (G): CA 44.413 44.413 44.416 -0.003 RESID 345 (G): H 8.933 8.933 7.965 0.968 RESID 346 (D): N 118.647 118.647 122.449 -3.802 RESID 346 (D): HA 4.635 4.635 4.517 0.118 RESID 346 (D): C 174.546 174.546 175.332 -0.786 RESID 346 (D): CA 53.301 53.301 51.917 1.384 RESID 346 (D): CB 42.015 42.015 40.102 1.913 RESID 346 (D): H 8.233 8.233 8.436 -0.203 RESID 347 (R): N 120.155 120.155 120.420 -0.265 RESID 347 (R): HA 1.291 1.291 2.563 -1.272 RESID 347 (R): C 175.352 175.352 174.406 0.946 RESID 347 (R): CA 57.308 57.308 56.146 1.162 RESID 347 (R): CB 30.369 30.369 27.604 2.765 RESID 347 (R): H 7.957 7.957 7.425 0.532 RESID 348 (N): N 122.972 122.972 116.157 6.815 RESID 348 (N): HA 4.597 4.597 4.637 -0.040 RESID 348 (N): C 170.699 170.699 175.439 -4.740 RESID 348 (N): CA 53.554 53.554 54.469 -0.915 RESID 348 (N): CB 38.940 38.940 39.390 -0.450 RESID 348 (N): H 7.257 7.257 8.242 -0.985 RESID 349 (C): N 113.504 113.504 111.100 2.404 RESID 349 (C): HA 4.193 4.193 4.558 -0.365 RESID 349 (C): C 173.282 173.282 173.303 -0.021 RESID 349 (C): CA 63.320 63.320 59.178 4.142 RESID 349 (C): CB 28.119 28.119 27.122 0.997 RESID 349 (C): H 8.547 8.547 8.513 0.034 RESID 350 (F): N 117.559 117.559 121.434 -3.875 RESID 350 (F): HA 5.248 5.248 5.194 0.054 RESID 350 (F): C 174.684 174.684 175.921 -1.237 RESID 350 (F): CA 57.124 57.124 57.379 -0.255 RESID 350 (F): CB 40.153 40.153 40.290 -0.137 RESID 350 (F): H 8.412 8.412 8.254 0.158 RESID 351 (I): N 121.862 121.862 121.033 0.829 RESID 351 (I): HA 4.877 4.877 4.695 0.182 RESID 351 (I): C 173.775 173.775 174.762 -0.987 RESID 351 (I): CA 56.862 56.862 58.486 -1.624 RESID 351 (I): CB 40.043 40.043 38.140 1.903 RESID 351 (I): H 9.703 9.703 9.307 0.396 RESID 352 (Y): N 127.422 127.422 129.192 -1.770 RESID 352 (Y): HA 4.729 4.729 4.977 -0.248 RESID 352 (Y): C 173.208 173.208 173.869 -0.661 RESID 352 (Y): CB 41.940 41.940 41.478 0.462 RESID 352 (Y): H 9.395 9.395 9.203 0.192 RESID 353 (C): N 128.796 128.796 127.679 1.117 RESID 353 (C): HA 5.634 5.634 5.642 -0.008 RESID 353 (C): C 172.038 172.038 172.530 -0.492 RESID 353 (C): CA 55.862 55.862 56.320 -0.458 RESID 353 (C): CB 29.687 29.687 30.388 -0.701 RESID 353 (C): H 8.709 8.709 8.514 0.195 RESID 354 (S): N 122.219 122.219 122.214 0.005 RESID 354 (S): HA 5.574 5.574 5.175 0.399 RESID 354 (S): C 173.380 173.380 173.519 -0.139 RESID 354 (S): CA 56.788 56.788 56.265 0.523 RESID 354 (S): CB 67.119 67.119 65.177 1.942 RESID 354 (S): H 9.462 9.462 9.070 0.392 RESID 355 (N): N 114.875 114.875 119.813 -4.938 RESID 355 (N): HA 4.376 4.376 4.339 0.037 RESID 355 (N): C 174.593 174.593 173.878 0.715 RESID 355 (N): CA 53.733 53.733 54.106 -0.373 RESID 355 (N): CB 38.325 38.325 37.713 0.612 RESID 355 (N): H 8.566 8.566 8.524 0.042 RESID 356 (L): N 115.330 115.330 119.436 -4.106 RESID 356 (L): HA 4.252 4.252 4.417 -0.165 RESID 356 (L): CA 54.227 54.227 54.079 0.148 RESID 356 (L): CB 40.986 40.986 41.728 -0.742 RESID 356 (L): H 8.783 8.783 7.779 1.004 RESID 357 (P): HA 4.462 4.462 4.137 0.325 RESID 357 (P): CA 62.861 62.861 62.320 0.541 RESID 357 (P): CB 31.705 31.705 32.559 -0.854 RESID 358 (F): HA 4.477 4.477 4.509 -0.032 RESID 358 (F): CA 58.773 58.773 58.983 -0.210 RESID 358 (F): CB 37.249 37.249 38.432 -1.183 RESID 358 (F): H 9.179 9.179 8.345 0.834 RESID 359 (S): N 112.113 112.113 114.084 -1.971 RESID 359 (S): HA 4.322 4.322 4.541 -0.219 RESID 359 (S): C 174.469 174.469 174.642 -0.173 RESID 359 (S): CA 58.445 58.445 58.968 -0.522 RESID 359 (S): CB 63.157 63.157 63.126 0.031 RESID 359 (S): H 7.886 7.886 8.021 -0.135 RESID 360 (T): N 120.161 120.161 118.625 1.536 RESID 360 (T): HA 3.985 3.985 4.343 -0.358 RESID 360 (T): C 172.629 172.629 173.474 -0.845 RESID 360 (T): CA 65.828 65.828 64.220 1.608 RESID 360 (T): CB 69.263 69.263 69.709 -0.446 RESID 360 (T): H 7.578 7.578 7.470 0.108 RESID 361 (A): N 131.908 131.908 128.002 3.906 RESID 361 (A): HA 4.858 4.858 4.779 0.079 RESID 361 (A): C 178.432 178.432 177.825 0.607 RESID 361 (A): CB 21.595 21.595 21.419 0.176 RESID 361 (A): H 9.728 9.728 8.163 1.565 RESID 362 (R): N 123.089 123.089 120.558 2.531 RESID 362 (R): HA 3.742 3.742 3.991 -0.249 RESID 362 (R): C 178.911 178.911 178.039 0.872 RESID 362 (R): CA 61.052 61.052 59.290 1.762 RESID 362 (R): CB 29.222 29.222 30.176 -0.954 RESID 362 (R): H 9.146 9.146 8.900 0.246 RESID 363 (S): N 110.693 110.693 113.841 -3.148 RESID 363 (S): HA 4.245 4.245 4.349 -0.104 RESID 363 (S): C 177.428 177.428 175.615 1.813 RESID 363 (S): CA 61.746 61.746 60.594 1.152 RESID 363 (S): CB 61.841 61.841 62.474 -0.633 RESID 363 (S): H 8.542 8.542 8.418 0.124 RESID 364 (D): N 120.802 120.802 120.798 0.004 RESID 364 (D): HA 4.506 4.506 4.550 -0.044 RESID 364 (D): C 178.851 178.851 177.318 1.533 RESID 364 (D): CA 57.314 57.314 56.653 0.661 RESID 364 (D): CB 41.201 41.201 41.146 0.055 RESID 364 (D): H 7.324 7.324 8.157 -0.833 RESID 365 (L): N 116.278 116.278 120.106 -3.828 RESID 365 (L): HA 3.986 3.986 3.958 0.028 RESID 365 (L): C 179.427 179.427 178.622 0.805 RESID 365 (L): CA 57.272 57.272 57.586 -0.314 RESID 365 (L): CB 41.145 41.145 41.607 -0.462 RESID 365 (L): H 7.860 7.860 7.523 0.337 RESID 366 (F): N 117.171 117.171 114.730 2.441 RESID 366 (F): HA 3.865 3.865 4.288 -0.423 RESID 366 (F): C 178.806 178.806 177.586 1.220 RESID 366 (F): CA 62.476 62.476 60.473 2.003 RESID 366 (F): CB 38.288 38.288 37.876 0.412 RESID 366 (F): H 7.327 7.327 8.578 -1.251 RESID 367 (D): N 120.564 120.564 119.425 1.139 RESID 367 (D): HA 4.480 4.480 4.545 -0.065 RESID 367 (D): C 176.534 176.534 177.420 -0.886 RESID 367 (D): CA 57.056 57.056 57.375 -0.319 RESID 367 (D): CB 40.638 40.638 41.223 -0.585 RESID 367 (D): H 7.445 7.445 7.692 -0.247 RESID 368 (L): N 119.432 119.432 115.044 4.388 RESID 368 (L): HA 4.025 4.025 4.399 -0.374 RESID 368 (L): C 176.145 176.145 177.655 -1.510 RESID 368 (L): CA 56.873 56.873 55.638 1.235 RESID 368 (L): CB 43.319 43.319 42.070 1.249 RESID 368 (L): H 7.606 7.606 7.340 0.266 RESID 369 (F): N 112.071 112.071 118.059 -5.988 RESID 369 (F): HA 4.232 4.232 4.571 -0.339 RESID 369 (F): C 178.931 178.931 178.484 0.447 RESID 369 (F): CA 59.997 59.997 60.871 -0.874 RESID 369 (F): CB 38.252 38.252 39.633 -1.381 RESID 369 (F): H 8.345 8.345 8.494 -0.149 RESID 370 (G): N 112.888 112.888 108.398 4.490 RESID 370 (G): CA 47.798 47.798 47.330 0.468 RESID 370 (G): H 7.930 7.930 8.216 -0.286 RESID 371 (P): HA 4.303 4.303 4.557 -0.254 RESID 371 (P): C 177.165 177.165 176.668 0.497 RESID 371 (P): CA 64.983 64.983 63.543 1.440 RESID 371 (P): CB 31.938 31.938 31.443 0.495 RESID 372 (I): N 114.504 114.504 117.822 -3.318 RESID 372 (I): HA 3.768 3.768 4.172 -0.404 RESID 372 (I): C 175.350 175.350 177.141 -1.791 RESID 372 (I): CA 61.367 61.367 62.053 -0.686 RESID 372 (I): CB 37.369 37.369 38.550 -1.181 RESID 372 (I): H 6.958 6.958 8.145 -1.187 RESID 373 (G): N 104.318 104.318 106.674 -2.356 RESID 373 (G): C 170.883 170.883 172.389 -1.506 RESID 373 (G): CA 44.944 44.944 44.855 0.089 RESID 373 (G): H 7.378 7.378 7.545 -0.167 RESID 374 (K): N 117.509 117.509 122.478 -4.969 RESID 374 (K): HA 4.189 4.189 4.440 -0.251 RESID 374 (K): C 176.856 176.856 175.544 1.312 RESID 374 (K): CA 58.072 58.072 55.696 2.376 RESID 374 (K): CB 32.810 32.810 32.401 0.409 RESID 374 (K): H 8.142 8.142 8.552 -0.410 RESID 375 (I): N 128.142 128.142 127.488 0.654 RESID 375 (I): HA 4.034 4.034 3.221 0.813 RESID 375 (I): C 176.114 176.114 176.483 -0.369 RESID 375 (I): CA 60.410 60.410 61.882 -1.472 RESID 375 (I): CB 40.568 40.568 37.195 3.373 RESID 375 (I): H 8.618 8.618 8.312 0.306 RESID 376 (N): N 125.368 125.368 127.812 -2.444 RESID 376 (N): HA 4.741 4.741 4.610 0.131 RESID 376 (N): C 175.240 175.240 174.894 0.346 RESID 376 (N): CA 53.588 53.588 54.162 -0.574 RESID 376 (N): CB 39.260 39.260 39.606 -0.346 RESID 376 (N): H 8.887 8.887 8.732 0.155 RESID 377 (N): N 115.475 115.475 115.526 -0.051 RESID 377 (N): HA 4.583 4.583 4.767 -0.184 RESID 377 (N): C 171.812 171.812 172.312 -0.500 RESID 377 (N): CA 52.860 52.860 52.998 -0.138 RESID 377 (N): CB 45.153 45.153 41.875 3.278 RESID 377 (N): H 7.318 7.318 7.762 -0.444 RESID 378 (A): N 123.304 123.304 120.755 2.549 RESID 378 (A): HA 4.936 4.936 4.726 0.210 RESID 378 (A): C 174.171 174.171 174.761 -0.590 RESID 378 (A): CA 52.279 52.279 51.649 0.630 RESID 378 (A): CB 21.364 21.364 21.453 -0.089 RESID 378 (A): H 8.599 8.599 8.106 0.493 RESID 379 (E): N 115.865 115.865 119.126 -3.261 RESID 379 (E): HA 4.703 4.703 4.728 -0.025 RESID 379 (E): C 175.279 175.279 174.335 0.944 RESID 379 (E): CA 53.706 53.706 54.853 -1.147 RESID 379 (E): CB 34.662 34.662 34.569 0.092 RESID 379 (E): H 8.281 8.281 8.823 -0.542 RESID 380 (L): N 121.221 121.221 121.135 0.086 RESID 380 (L): HA 4.740 4.740 4.752 -0.012 RESID 380 (L): C 177.196 177.196 176.558 0.638 RESID 380 (L): CA 53.694 53.694 53.336 0.358 RESID 380 (L): CB 42.181 42.181 43.526 -1.345 RESID 380 (L): H 9.226 9.226 8.532 0.694 RESID 381 (K): N 125.411 125.411 124.134 1.277 RESID 381 (K): HA 4.661 4.661 4.465 0.196 RESID 381 (K): CA 53.835 53.835 54.608 -0.773 RESID 381 (K): CB 34.425 34.425 33.262 1.163 RESID 381 (K): H 8.666 8.666 8.394 0.272 RESID 382 (P): HA 4.892 4.892 4.439 0.453 RESID 382 (P): C 175.862 175.862 176.031 -0.169 RESID 382 (P): CA 62.380 62.380 62.871 -0.491 RESID 382 (P): CB 33.002 33.002 32.748 0.253 RESID 383 (Q): N 116.126 116.126 118.427 -2.301 RESID 383 (Q): HA 4.674 4.674 4.514 0.160 RESID 383 (Q): CA 55.004 55.004 55.357 -0.353 RESID 383 (Q): CB 31.028 31.028 31.102 -0.074 RESID 383 (Q): H 8.730 8.730 8.223 0.507 RESID 384 (E): N 122.808 122.808 125.785 -2.977 RESID 384 (E): HA 4.094 4.094 4.115 -0.021 RESID 384 (E): CA 59.023 59.023 58.118 0.905 RESID 384 (E): CB 30.110 30.110 29.652 0.458 RESID 384 (E): H 8.775 8.775 8.875 -0.100 RESID 385 (N): N 116.384 116.384 116.307 0.077 RESID 385 (N): HA 4.521 4.521 4.635 -0.114 RESID 385 (N): C 176.919 176.919 175.119 1.800 RESID 385 (N): CA 53.173 53.173 52.999 0.174 RESID 385 (N): CB 37.502 37.502 38.672 -1.170 RESID 385 (N): H 8.669 8.669 8.164 0.505 RESID 386 (G): N 106.569 106.569 106.777 -0.208 RESID 386 (G): C 174.412 174.412 174.356 0.056 RESID 386 (G): CA 45.845 45.845 45.188 0.657 RESID 386 (G): H 8.202 8.202 7.951 0.251 RESID 387 (Q): N 120.270 120.270 120.173 0.097 RESID 387 (Q): HA 4.590 4.590 4.511 0.079 RESID 387 (Q): CA 53.497 53.497 53.014 0.483 RESID 387 (Q): CB 27.754 27.754 28.895 -1.141 RESID 387 (Q): H 7.998 7.998 7.986 0.012 RESID 388 (P): HA 4.526 4.526 4.545 -0.019 RESID 388 (P): C 176.554 176.554 176.851 -0.297 RESID 388 (P): CA 63.055 63.055 63.067 -0.012 RESID 388 (P): CB 32.368 32.368 32.631 -0.263 RESID 389 (T): N 108.985 108.985 116.339 -7.354 RESID 389 (T): HA 4.292 4.292 4.411 -0.119 RESID 389 (T): C 177.599 177.599 176.047 1.552 RESID 389 (T): CA 61.723 61.723 61.434 0.289 RESID 389 (T): CB 71.140 71.140 69.471 1.669 RESID 389 (T): H 8.449 8.449 8.480 -0.031 RESID 390 (G): N 113.310 113.310 109.400 3.910 RESID 390 (G): C 172.086 172.086 173.482 -1.396 RESID 390 (G): CA 46.834 46.834 45.309 1.525 RESID 390 (G): H 9.049 9.049 8.711 0.338 RESID 391 (V): N 119.036 119.036 120.076 -1.040 RESID 391 (V): HA 5.171 5.171 4.759 0.412 RESID 391 (V): C 174.787 174.787 174.164 0.623 RESID 391 (V): CA 60.070 60.070 61.022 -0.952 RESID 391 (V): CB 34.197 34.197 35.437 -1.240 RESID 391 (V): H 7.809 7.809 7.313 0.496 RESID 392 (A): N 126.730 126.730 128.768 -2.038 RESID 392 (A): HA 5.112 5.112 5.213 -0.101 RESID 392 (A): C 174.237 174.237 175.174 -0.937 RESID 392 (A): CA 49.720 49.720 49.531 0.189 RESID 392 (A): CB 25.613 25.613 22.188 3.425 RESID 392 (A): H 9.107 9.107 8.890 0.217 RESID 393 (V): N 117.635 117.635 120.245 -2.610 RESID 393 (V): HA 4.950 4.950 5.108 -0.158 RESID 393 (V): C 174.280 174.280 174.953 -0.673 RESID 393 (V): CA 60.457 60.457 61.018 -0.561 RESID 393 (V): CB 34.420 34.420 35.031 -0.611 RESID 393 (V): H 8.300 8.300 9.012 -0.712 RESID 394 (V): N 126.499 126.499 124.313 2.186 RESID 394 (V): HA 4.213 4.213 4.803 -0.590 RESID 394 (V): C 172.839 172.839 174.445 -1.606 RESID 394 (V): CA 60.812 60.812 60.357 0.455 RESID 394 (V): CB 34.885 34.885 36.066 -1.181 RESID 394 (V): H 8.745 8.745 9.139 -0.394 RESID 395 (E): N 127.182 127.182 121.727 5.455 RESID 395 (E): HA 4.341 4.341 4.945 -0.604 RESID 395 (E): C 175.731 175.731 174.382 1.349 RESID 395 (E): CA 53.829 53.829 54.960 -1.131 RESID 395 (E): CB 32.740 32.740 34.265 -1.525 RESID 395 (E): H 8.859 8.859 8.766 0.093 RESID 396 (Y): N 128.326 128.326 125.099 3.227 RESID 396 (Y): HA 4.678 4.678 4.946 -0.268 RESID 396 (Y): C 175.308 175.308 175.413 -0.105 RESID 396 (Y): CA 59.814 59.814 57.602 2.212 RESID 396 (Y): CB 39.262 39.262 42.281 -3.019 RESID 396 (Y): H 8.447 8.447 8.225 0.222 RESID 397 (E): N 120.666 120.666 121.753 -1.087 RESID 397 (E): HA 4.092 4.092 4.133 -0.041 RESID 397 (E): C 175.741 175.741 176.074 -0.333 RESID 397 (E): CA 58.906 58.906 59.138 -0.232 RESID 397 (E): CB 30.293 30.293 30.504 -0.211 RESID 397 (E): H 7.903 7.903 8.608 -0.705 RESID 398 (N): N 115.019 115.019 114.764 0.255 RESID 398 (N): HA 5.046 5.046 4.925 0.121 RESID 398 (N): C 175.515 175.515 175.397 0.118 RESID 398 (N): CA 51.740 51.740 52.131 -0.391 RESID 398 (N): CB 40.642 40.642 41.136 -0.495 RESID 398 (N): H 9.397 9.397 7.933 1.464 RESID 399 (L): N 128.010 128.010 123.144 4.866 RESID 399 (L): HA 4.044 4.044 4.293 -0.249 RESID 399 (L): C 177.676 177.676 178.718 -1.042 RESID 399 (L): CA 58.347 58.347 58.069 0.278 RESID 399 (L): CB 42.456 42.456 41.768 0.688 RESID 399 (L): H 8.654 8.654 8.958 -0.304 RESID 400 (V): N 110.788 110.788 115.802 -5.014 RESID 400 (V): HA 4.054 4.054 3.861 0.193 RESID 400 (V): C 177.821 177.821 177.405 0.416 RESID 400 (V): CA 64.440 64.440 65.855 -1.415 RESID 400 (V): CB 31.257 31.257 31.045 0.212 RESID 400 (V): H 7.925 7.925 7.946 -0.021 RESID 401 (D): N 122.075 122.075 121.186 0.889 RESID 401 (D): HA 4.432 4.432 4.278 0.154 RESID 401 (D): C 176.801 176.801 177.624 -0.823 RESID 401 (D): CA 56.569 56.569 56.982 -0.413 RESID 401 (D): CB 39.589 39.589 40.606 -1.017 RESID 401 (D): H 7.163 7.163 7.604 -0.441 RESID 402 (A): N 123.673 123.673 122.677 0.996 RESID 402 (A): HA 3.680 3.680 3.605 0.075 RESID 402 (A): C 179.290 179.290 178.809 0.481 RESID 402 (A): CA 55.829 55.829 55.002 0.827 RESID 402 (A): CB 18.024 18.024 18.487 -0.463 RESID 402 (A): H 7.040 7.040 7.954 -0.914 RESID 403 (D): N 115.375 115.375 118.950 -3.575 RESID 403 (D): HA 4.264 4.264 4.380 -0.116 RESID 403 (D): C 179.556 179.556 178.300 1.256 RESID 403 (D): CA 57.170 57.170 57.204 -0.034 RESID 403 (D): CB 40.371 40.371 41.017 -0.646 RESID 403 (D): H 8.143 8.143 7.985 0.158 RESID 404 (F): N 120.618 120.618 120.161 0.457 RESID 404 (F): HA 4.352 4.352 4.059 0.293 RESID 404 (F): C 176.521 176.521 177.440 -0.919 RESID 404 (F): CA 60.078 60.078 61.669 -1.591 RESID 404 (F): CB 38.732 38.732 39.115 -0.383 RESID 404 (F): H 7.969 7.969 7.846 0.123 RESID 405 (C): N 120.485 120.485 116.891 3.594 RESID 405 (C): HA 3.716 3.716 3.980 -0.264 RESID 405 (C): C 176.162 176.162 176.863 -0.701 RESID 405 (C): CA 63.307 63.307 63.534 -0.227 RESID 405 (C): CB 26.159 26.159 26.102 0.057 RESID 405 (C): H 8.469 8.469 7.906 0.563 RESID 406 (I): N 116.809 116.809 118.270 -1.461 RESID 406 (I): HA 3.320 3.320 3.789 -0.469 RESID 406 (I): C 178.177 178.177 177.442 0.735 RESID 406 (I): CA 65.410 65.410 63.880 1.530 RESID 406 (I): CB 38.091 38.091 37.298 0.793 RESID 406 (I): H 7.326 7.326 7.376 -0.050 RESID 407 (Q): N 116.691 116.691 118.393 -1.702 RESID 407 (Q): HA 3.932 3.932 4.042 -0.110 RESID 407 (Q): C 178.126 178.126 177.406 0.720 RESID 407 (Q): CA 58.698 58.698 58.126 0.572 RESID 407 (Q): CB 28.988 28.988 28.768 0.220 RESID 407 (Q): H 7.372 7.372 7.666 -0.294 RESID 408 (K): N 116.463 116.463 117.673 -1.210 RESID 408 (K): HA 4.103 4.103 4.235 -0.132 RESID 408 (K): C 178.435 178.435 178.666 -0.231 RESID 408 (K): CA 57.639 57.639 57.414 0.225 RESID 408 (K): CB 33.506 33.506 32.887 0.619 RESID 408 (K): H 8.554 8.554 7.862 0.692 RESID 409 (L): N 114.998 114.998 119.151 -4.153 RESID 409 (L): HA 4.525 4.525 4.266 0.259 RESID 409 (L): C 177.486 177.486 178.346 -0.860 RESID 409 (L): CA 54.712 54.712 55.009 -0.297 RESID 409 (L): CB 43.404 43.404 39.902 3.502 RESID 409 (L): H 8.490 8.490 8.360 0.130 RESID 410 (N): N 118.029 118.029 117.766 0.263 RESID 410 (N): HA 4.506 4.506 4.482 0.024 RESID 410 (N): C 177.314 177.314 174.780 2.534 RESID 410 (N): CA 56.026 56.026 55.467 0.559 RESID 410 (N): CB 38.405 38.405 38.404 0.001 RESID 410 (N): H 7.682 7.682 8.467 -0.785 RESID 411 (N): N 122.018 122.018 113.568 8.450 RESID 411 (N): HA 4.445 4.445 4.752 -0.307 RESID 411 (N): C 175.464 175.464 174.256 1.208 RESID 411 (N): CA 55.517 55.517 52.324 3.193 RESID 411 (N): CB 37.801 37.801 39.596 -1.795 RESID 411 (N): H 9.100 9.100 7.669 1.431 RESID 412 (Y): N 122.658 122.658 123.573 -0.915 RESID 412 (Y): HA 4.299 4.299 4.383 -0.084 RESID 412 (Y): C 174.194 174.194 174.236 -0.042 RESID 412 (Y): CA 58.425 58.425 59.401 -0.976 RESID 412 (Y): CB 40.700 40.700 39.039 1.661 RESID 412 (Y): H 8.023 8.023 8.100 -0.077 RESID 413 (N): N 125.649 125.649 126.202 -0.553 RESID 413 (N): HA 4.768 4.768 4.771 -0.003 RESID 413 (N): C 172.571 172.571 173.555 -0.984 RESID 413 (N): CB 38.305 38.305 39.211 -0.906 RESID 413 (N): H 7.752 7.752 8.357 -0.605 RESID 414 (Y): N 129.272 129.272 128.008 1.264 RESID 414 (Y): HA 4.748 4.748 4.497 0.251 RESID 414 (Y): C 175.108 175.108 175.610 -0.502 RESID 414 (Y): CB 40.837 40.837 41.288 -0.451 RESID 414 (Y): H 8.886 8.886 8.900 -0.014 RESID 415 (G): N 115.011 115.011 115.566 -0.555 RESID 415 (G): C 175.043 175.043 175.047 -0.004 RESID 415 (G): CA 46.805 46.805 45.324 1.481 RESID 415 (G): H 8.537 8.537 8.788 -0.251 RESID 416 (G): N 104.798 104.798 107.131 -2.333 RESID 416 (G): C 174.338 174.338 174.309 0.029 RESID 416 (G): CA 45.058 45.058 44.715 0.343 RESID 416 (G): H 7.790 7.790 8.077 -0.287 RESID 417 (C): N 120.490 120.490 121.849 -1.359 RESID 417 (C): HA 4.484 4.484 4.654 -0.170 RESID 417 (C): C 173.147 173.147 174.430 -1.283 RESID 417 (C): CA 58.131 58.131 57.828 0.303 RESID 417 (C): CB 30.636 30.636 29.587 1.049 RESID 417 (C): H 7.554 7.554 7.770 -0.216 RESID 418 (S): N 117.407 117.407 121.439 -4.032 RESID 418 (S): HA 4.653 4.653 4.757 -0.104 RESID 418 (S): C 175.139 175.139 173.980 1.159 RESID 418 (S): CA 57.067 57.067 58.878 -1.811 RESID 418 (S): CB 62.571 62.571 63.657 -1.085 RESID 418 (S): H 8.395 8.395 8.700 -0.305 RESID 419 (L): N 129.091 129.091 127.483 1.608 RESID 419 (L): HA 4.341 4.341 4.564 -0.223 RESID 419 (L): C 177.225 177.225 176.638 0.587 RESID 419 (L): CA 56.258 56.258 54.443 1.815 RESID 419 (L): CB 42.033 42.033 42.725 -0.692 RESID 419 (L): H 9.033 9.033 8.735 0.298 RESID 420 (Q): N 120.940 120.940 122.191 -1.251 RESID 420 (Q): HA 5.014 5.014 4.496 0.518 RESID 420 (Q): C 175.116 175.116 174.640 0.476 RESID 420 (Q): CA 54.237 54.237 55.335 -1.098 RESID 420 (Q): CB 29.100 29.100 30.555 -1.455 RESID 420 (Q): H 8.241 8.241 8.676 -0.435 RESID 421 (I): N 126.540 126.540 122.838 3.702 RESID 421 (I): HA 5.344 5.344 5.365 -0.021 RESID 421 (I): C 173.854 173.854 175.326 -1.472 RESID 421 (I): CA 59.574 59.574 59.461 0.113 RESID 421 (I): CB 40.541 40.541 40.820 -0.279 RESID 421 (I): H 8.741 8.741 8.476 0.265 RESID 422 (S): N 119.871 119.871 120.198 -0.327 RESID 422 (S): HA 4.529 4.529 4.854 -0.325 RESID 422 (S): C 173.629 173.629 172.736 0.893 RESID 422 (S): CA 56.844 56.844 56.865 -0.021 RESID 422 (S): CB 66.225 66.225 65.543 0.682 RESID 422 (S): H 9.059 9.059 9.194 -0.135 RESID 423 (Y): N 118.624 118.624 121.726 -3.102 RESID 423 (Y): HA 4.907 4.907 4.896 0.011 RESID 423 (Y): C 176.598 176.598 176.566 0.032 RESID 423 (Y): CA 59.203 59.203 59.233 -0.030 RESID 423 (Y): CB 38.303 38.303 39.565 -1.262 RESID 423 (Y): H 8.199 8.199 8.820 -0.621 RESID 424 (A): N 124.195 124.195 129.519 -5.324 RESID 424 (A): HA 4.544 4.544 4.863 -0.319 RESID 424 (A): C 177.120 177.120 177.324 -0.204 RESID 424 (A): CA 51.836 51.836 51.866 -0.030 RESID 424 (A): CB 20.106 20.106 19.290 0.816 RESID 424 (A): H 9.262 9.262 8.691 0.571 RESID 425 (R): N 122.152 122.152 126.554 -4.402 RESID 425 (R): HA 4.502 4.502 4.124 0.378 RESID 425 (R): C 174.676 174.676 176.225 -1.549 RESID 425 (R): CA 54.885 54.885 58.712 -3.827 RESID 425 (R): CB 32.669 32.669 30.796 1.873 RESID 425 (R): H 9.267 9.267 8.623 0.644 RESID 426 (R): N 126.084 126.084 119.297 6.787 RESID 426 (R): HA 4.658 4.658 4.467 0.191 RESID 426 (R): C 174.748 174.748 174.757 -0.009 RESID 426 (R): CA 55.370 55.370 54.297 1.073 RESID 426 (R): CB 31.433 31.433 28.695 2.738 RESID 426 (R): H 8.598 8.598 8.100 0.498 N HA C CA CB H RESID 329 (H): ----- -0.129 0.310 0.375 -1.103 ----- RESID 330 (I): 2.877 -0.025 1.114 0.310 -0.633 0.514 RESID 331 (D): 3.756 -0.208 0.219 0.312 -2.331 0.497 RESID 332 (E): 0.348 -0.115 -0.281 -0.159 0.634 -0.367 RESID 333 (T): 0.716 -0.071 0.723 0.373 0.307 0.094 RESID 334 (A): 2.930 -0.163 1.444 0.848 0.418 0.641 RESID 335 (A): 0.094 -0.323 -0.332 0.254 -0.506 0.129 RESID 336 (K): -2.788 0.047 0.031 -0.591 -0.023 0.284 RESID 337 (F): 1.347 -0.095 -0.736 1.019 0.895 -0.066 RESID 338 (T): -7.732 -0.304 0.139 -0.642 -0.336 -0.275 RESID 339 (E): 2.527 -0.047 0.217 1.009 -0.478 -0.769 RESID 340 (G): 1.200 ----- -1.128 1.011 ----- 0.305 RESID 341 (V): -4.070 0.434 -0.086 0.056 -0.736 -0.044 RESID 342 (N): 6.165 0.049 ----- ----- 2.110 0.807 RESID 343 (P): ----- 0.005 0.190 -1.084 -0.302 ----- RESID 344 (G): -1.754 ----- 1.742 2.689 ----- -0.050 RESID 345 (G): 0.860 ----- -0.346 -0.003 ----- 0.968 RESID 346 (D): -3.802 0.118 -0.786 1.384 1.913 -0.203 RESID 347 (R): -0.265 -1.272 0.946 1.162 2.765 0.532 RESID 348 (N): 6.815 -0.040 -4.740 -0.915 -0.450 -0.985 RESID 349 (C): 2.404 -0.365 -0.021 4.142 0.997 0.034 RESID 350 (F): -3.875 0.054 -1.237 -0.255 -0.137 0.158 RESID 351 (I): 0.829 0.182 -0.987 -1.624 1.903 0.396 RESID 352 (Y): -1.770 -0.248 -0.661 ----- 0.462 0.192 RESID 353 (C): 1.117 -0.008 -0.492 -0.458 -0.701 0.195 RESID 354 (S): 0.005 0.399 -0.139 0.523 1.942 0.392 RESID 355 (N): -4.938 0.037 0.715 -0.373 0.612 0.042 RESID 356 (L): -4.106 -0.165 ----- 0.148 -0.742 1.004 RESID 357 (P): ----- 0.325 ----- 0.541 -0.854 ----- RESID 358 (F): ----- -0.032 ----- -0.210 -1.183 0.834 RESID 359 (S): -1.971 -0.219 -0.173 -0.522 0.031 -0.135 RESID 360 (T): 1.536 -0.358 -0.845 1.608 -0.446 0.108 RESID 361 (A): 3.906 0.079 0.607 ----- 0.176 1.565 RESID 362 (R): 2.531 -0.249 0.872 1.762 -0.954 0.246 RESID 363 (S): -3.148 -0.104 1.813 1.152 -0.633 0.124 RESID 364 (D): 0.004 -0.044 1.533 0.661 0.055 -0.833 RESID 365 (L): -3.828 0.028 0.805 -0.314 -0.462 0.337 RESID 366 (F): 2.441 -0.423 1.220 2.003 0.412 -1.251 RESID 367 (D): 1.139 -0.065 -0.886 -0.319 -0.585 -0.247 RESID 368 (L): 4.388 -0.374 -1.510 1.235 1.249 0.266 RESID 369 (F): -5.988 -0.339 0.447 -0.874 -1.381 -0.149 RESID 370 (G): 4.490 ----- ----- 0.468 ----- -0.286 RESID 371 (P): ----- -0.254 0.497 1.440 0.495 ----- RESID 372 (I): -3.318 -0.404 -1.791 -0.686 -1.181 -1.187 RESID 373 (G): -2.356 ----- -1.506 0.089 ----- -0.167 RESID 374 (K): -4.969 -0.251 1.312 2.376 0.409 -0.410 RESID 375 (I): 0.654 0.813 -0.369 -1.472 3.373 0.306 RESID 376 (N): -2.444 0.131 0.346 -0.574 -0.346 0.155 RESID 377 (N): -0.051 -0.184 -0.500 -0.138 3.278 -0.444 RESID 378 (A): 2.549 0.210 -0.590 0.630 -0.089 0.493 RESID 379 (E): -3.261 -0.025 0.944 -1.147 0.092 -0.542 RESID 380 (L): 0.086 -0.012 0.638 0.358 -1.345 0.694 RESID 381 (K): 1.277 0.196 ----- -0.773 1.163 0.272 RESID 382 (P): ----- 0.453 -0.169 -0.491 0.253 ----- RESID 383 (Q): -2.301 0.160 ----- -0.353 -0.074 0.507 RESID 384 (E): -2.977 -0.021 ----- 0.905 0.458 -0.100 RESID 385 (N): 0.077 -0.114 1.800 0.174 -1.170 0.505 RESID 386 (G): -0.208 ----- 0.056 0.657 ----- 0.251 RESID 387 (Q): 0.097 0.079 ----- 0.483 -1.141 0.012 RESID 388 (P): ----- -0.019 -0.297 -0.012 -0.263 ----- RESID 389 (T): -7.354 -0.119 1.552 0.289 1.669 -0.031 RESID 390 (G): 3.910 ----- -1.396 1.525 ----- 0.338 RESID 391 (V): -1.040 0.412 0.623 -0.952 -1.240 0.496 RESID 392 (A): -2.038 -0.101 -0.937 0.189 3.425 0.217 RESID 393 (V): -2.610 -0.158 -0.673 -0.561 -0.611 -0.712 RESID 394 (V): 2.186 -0.590 -1.606 0.455 -1.181 -0.394 RESID 395 (E): 5.455 -0.604 1.349 -1.131 -1.525 0.093 RESID 396 (Y): 3.227 -0.268 -0.105 2.212 -3.019 0.222 RESID 397 (E): -1.087 -0.041 -0.333 -0.232 -0.211 -0.705 RESID 398 (N): 0.255 0.121 0.118 -0.391 -0.495 1.464 RESID 399 (L): 4.866 -0.249 -1.042 0.278 0.688 -0.304 RESID 400 (V): -5.014 0.193 0.416 -1.415 0.212 -0.021 RESID 401 (D): 0.889 0.154 -0.823 -0.413 -1.017 -0.441 RESID 402 (A): 0.996 0.075 0.481 0.827 -0.463 -0.914 RESID 403 (D): -3.575 -0.116 1.256 -0.034 -0.646 0.158 RESID 404 (F): 0.457 0.293 -0.919 -1.591 -0.383 0.123 RESID 405 (C): 3.594 -0.264 -0.701 -0.227 0.057 0.563 RESID 406 (I): -1.461 -0.469 0.735 1.530 0.793 -0.050 RESID 407 (Q): -1.702 -0.110 0.720 0.572 0.220 -0.294 RESID 408 (K): -1.210 -0.132 -0.231 0.225 0.619 0.692 RESID 409 (L): -4.153 0.259 -0.860 -0.297 3.502 0.130 RESID 410 (N): 0.263 0.024 2.534 0.559 0.001 -0.785 RESID 411 (N): 8.450 -0.307 1.208 3.193 -1.795 1.431 RESID 412 (Y): -0.915 -0.084 -0.042 -0.976 1.661 -0.077 RESID 413 (N): -0.553 -0.003 -0.984 ----- -0.906 -0.605 RESID 414 (Y): 1.264 0.251 -0.502 ----- -0.451 -0.014 RESID 415 (G): -0.555 ----- -0.004 1.481 ----- -0.251 RESID 416 (G): -2.333 ----- 0.029 0.343 ----- -0.287 RESID 417 (C): -1.359 -0.170 -1.283 0.303 1.049 -0.216 RESID 418 (S): -4.032 -0.104 1.159 -1.811 -1.085 -0.305 RESID 419 (L): 1.608 -0.223 0.587 1.815 -0.692 0.298 RESID 420 (Q): -1.251 0.518 0.476 -1.098 -1.455 -0.435 RESID 421 (I): 3.702 -0.021 -1.472 0.113 -0.279 0.265 RESID 422 (S): -0.327 -0.325 0.893 -0.021 0.682 -0.135 RESID 423 (Y): -3.102 0.011 0.032 -0.030 -1.262 -0.621 RESID 424 (A): -5.324 -0.319 -0.204 -0.030 0.816 0.571 RESID 425 (R): -4.402 0.378 -1.549 -3.827 1.873 0.644 RESID 426 (R): 6.787 0.191 -0.009 1.073 2.738 0.498 DATA CS_STAT_INFO N RMS: 3.245 ppm Count: 91 Average Difference: 0.222 +/- 3.255 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 108 Average Difference: 0.012 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 89 Average Difference: 0.016 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 94 Average Difference: -0.212 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 90 Average Difference: -0.080 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 92 Average Difference: -0.065 +/- 0.537 ppm