For BMRB entry 18097: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 292 (E): N 122.345 122.345 122.809 -0.464 RESID 292 (E): HA 3.992 3.992 3.987 0.005 RESID 292 (E): C 178.218 178.218 177.672 0.546 RESID 292 (E): CA 58.828 58.828 59.540 -0.712 RESID 292 (E): H 8.831 8.831 8.520 0.311 RESID 293 (L): N 121.001 121.001 118.320 2.681 RESID 293 (L): C 177.175 177.175 177.619 -0.444 RESID 293 (L): CA 57.044 57.044 57.273 -0.229 RESID 293 (L): H 7.976 7.976 7.956 0.020 RESID 294 (T): N 113.069 113.069 113.962 -0.893 RESID 294 (T): HA 3.916 3.916 3.714 0.202 RESID 294 (T): C 176.200 176.200 175.387 0.813 RESID 294 (T): CA 66.164 66.164 66.372 -0.208 RESID 294 (T): H 7.535 7.535 7.487 0.048 RESID 295 (D): N 119.926 119.926 119.773 0.153 RESID 295 (D): HA 4.085 4.085 4.354 -0.269 RESID 295 (D): C 177.314 177.314 177.999 -0.685 RESID 295 (D): CA 56.808 56.808 56.319 0.489 RESID 295 (D): H 7.530 7.530 7.978 -0.448 RESID 296 (A): N 121.726 121.726 122.356 -0.630 RESID 296 (A): HA 4.109 4.109 3.445 0.664 RESID 296 (A): C 178.659 178.659 179.114 -0.455 RESID 296 (A): CA 54.655 54.655 53.857 0.798 RESID 296 (A): H 7.227 7.227 6.990 0.237 RESID 297 (R): N 112.468 112.468 116.475 -4.007 RESID 297 (R): C 178.033 178.033 177.954 0.079 RESID 297 (R): CA 58.424 58.424 57.879 0.545 RESID 297 (R): H 7.370 7.370 7.325 0.045 RESID 298 (R): N 118.926 118.926 118.557 0.369 RESID 298 (R): HA 3.832 3.832 3.906 -0.074 RESID 298 (R): C 176.827 176.827 176.932 -0.105 RESID 298 (R): CA 58.289 58.289 58.182 0.107 RESID 298 (R): H 7.059 7.059 7.102 -0.043 RESID 299 (Y): N 118.201 118.201 116.186 2.015 RESID 299 (Y): HA 4.853 4.853 4.739 0.114 RESID 299 (Y): C 174.832 174.832 174.362 0.470 RESID 299 (Y): CA 56.943 56.943 56.129 0.814 RESID 299 (Y): H 7.800 7.800 7.438 0.362 RESID 300 (W): N 123.427 123.427 123.310 0.117 RESID 300 (W): HA 4.577 4.577 5.296 -0.719 RESID 300 (W): C 177.082 177.082 176.925 0.157 RESID 300 (W): CA 58.558 58.558 58.386 0.172 RESID 300 (W): H 7.122 7.122 7.638 -0.516 RESID 302 (D): N 122.160 122.160 123.845 -1.685 RESID 302 (D): HA 4.605 4.605 4.748 -0.143 RESID 302 (D): C 174.786 174.786 175.784 -0.998 RESID 302 (D): CA 53.005 53.005 53.953 -0.948 RESID 302 (D): H 8.496 8.496 8.576 -0.080 RESID 303 (V): N 126.934 126.934 125.407 1.527 RESID 303 (V): HA 4.096 4.096 4.188 -0.092 RESID 303 (V): C 174.670 174.670 175.628 -0.958 RESID 303 (V): CA 62.429 62.429 61.232 1.197 RESID 303 (V): H 7.877 7.877 8.147 -0.270 RESID 304 (T): N 114.829 114.829 118.253 -3.424 RESID 304 (T): HA 4.536 4.536 4.766 -0.230 RESID 304 (T): C 173.951 173.951 174.168 -0.217 RESID 304 (T): CA 58.592 58.592 60.158 -1.566 RESID 304 (T): H 8.321 8.321 8.253 0.068 RESID 305 (L): N 121.392 121.392 125.104 -3.712 RESID 305 (L): HA 4.322 4.322 4.500 -0.178 RESID 305 (L): C 175.876 175.876 176.684 -0.808 RESID 305 (L): CA 54.526 54.526 54.894 -0.368 RESID 305 (L): H 8.967 8.967 8.510 0.457 RESID 306 (A): N 124.039 124.039 126.096 -2.057 RESID 306 (A): HA 4.385 4.385 4.749 -0.364 RESID 306 (A): C 177.360 177.360 176.878 0.482 RESID 306 (A): CA 50.515 50.515 50.688 -0.173 RESID 306 (A): H 8.409 8.409 8.286 0.123 RESID 307 (T): N 114.041 114.041 116.176 -2.135 RESID 307 (T): HA 4.398 4.398 4.277 0.121 RESID 307 (T): C 174.206 174.206 173.797 0.409 RESID 307 (T): CA 61.722 61.722 62.459 -0.737 RESID 307 (T): H 8.146 8.146 8.406 -0.260 RESID 308 (N): N 119.841 119.841 124.103 -4.262 RESID 308 (N): HA 4.687 4.687 4.812 -0.125 RESID 308 (N): C 174.577 174.577 174.963 -0.386 RESID 308 (N): CA 52.871 52.871 52.279 0.592 RESID 308 (N): H 8.470 8.470 8.448 0.022 RESID 327 (P): HA 4.207 4.207 4.335 -0.128 RESID 327 (P): C 176.641 176.641 177.948 -1.307 RESID 327 (P): CA 63.443 63.443 63.420 0.023 RESID 327 (P): CB 31.714 31.714 32.077 -0.363 RESID 328 (Q): N 118.424 118.424 118.486 -0.062 RESID 328 (Q): HA 4.111 4.111 4.053 0.058 RESID 328 (Q): C 175.853 175.853 176.166 -0.313 RESID 328 (Q): CA 56.136 56.136 58.398 -2.262 RESID 328 (Q): CB 28.981 28.981 28.600 0.381 RESID 328 (Q): H 8.139 8.139 8.625 -0.486 RESID 329 (I): N 119.966 119.966 108.961 11.005 RESID 329 (I): HA 3.998 3.998 4.493 -0.495 RESID 329 (I): C 175.690 175.690 175.377 0.313 RESID 329 (I): CA 60.601 60.601 59.436 1.165 RESID 329 (I): CB 38.274 38.274 37.380 0.894 RESID 329 (I): H 7.688 7.688 7.806 -0.118 RESID 330 (M): N 123.189 123.189 120.820 2.369 RESID 330 (M): HA 4.286 4.286 3.397 0.889 RESID 330 (M): C 175.389 175.389 174.060 1.329 RESID 330 (M): CA 55.046 55.046 56.199 -1.153 RESID 330 (M): CB 32.499 32.499 31.088 1.411 RESID 330 (M): H 8.044 8.044 7.992 0.052 RESID 331 (Y): N 121.297 121.297 110.096 11.201 RESID 331 (Y): HA 4.398 4.398 4.127 0.271 RESID 331 (Y): C 174.879 174.879 174.847 0.032 RESID 331 (Y): CA 57.599 57.599 58.632 -1.033 RESID 331 (Y): CB 38.825 38.825 35.064 3.761 RESID 331 (Y): H 8.024 8.024 8.096 -0.072 RESID 332 (Q): N 122.431 122.431 117.374 5.057 RESID 332 (Q): HA 4.148 4.148 4.250 -0.102 RESID 332 (Q): C 174.345 174.345 176.172 -1.827 RESID 332 (Q): CA 54.714 54.714 55.441 -0.727 RESID 332 (Q): CB 29.741 29.741 30.283 -0.542 RESID 332 (Q): H 7.894 7.894 7.542 0.352 RESID 333 (A): N 126.670 126.670 125.981 0.689 RESID 333 (A): HA 4.367 4.367 4.085 0.282 RESID 333 (A): C 175.459 175.459 175.506 -0.047 RESID 333 (A): CA 50.358 50.358 52.093 -1.735 RESID 333 (A): CB 17.603 17.603 18.332 -0.729 RESID 333 (A): H 8.141 8.141 7.490 0.651 RESID 334 (P): HA 4.273 4.273 4.249 0.024 RESID 334 (P): CA 63.318 63.318 63.371 -0.053 RESID 334 (P): CB 31.697 31.697 31.636 0.061 RESID 335 (G): N 109.630 109.630 105.970 3.660 RESID 335 (G): C 174.322 174.322 174.225 0.097 RESID 335 (G): CA 45.255 45.255 45.040 0.215 RESID 335 (G): H 8.478 8.478 7.834 0.644 RESID 336 (T): N 113.015 113.015 119.115 -6.100 RESID 336 (T): HA 4.210 4.210 4.671 -0.461 RESID 336 (T): C 174.067 174.067 174.339 -0.272 RESID 336 (T): CA 61.547 61.547 61.145 0.402 RESID 336 (T): CB 69.516 69.516 69.337 0.179 RESID 336 (T): H 7.734 7.734 8.055 -0.321 RESID 337 (L): N 123.635 123.635 118.940 4.695 RESID 337 (L): HA 4.152 4.152 3.566 0.586 RESID 337 (L): C 176.618 176.618 177.904 -1.286 RESID 337 (L): CA 55.025 55.025 58.033 -3.008 RESID 337 (L): CB 42.098 42.098 38.707 3.391 RESID 337 (L): H 8.087 8.087 7.884 0.203 RESID 338 (F): N 120.255 120.255 118.163 2.092 RESID 338 (F): HA 4.496 4.496 4.268 0.228 RESID 338 (F): C 175.227 175.227 177.356 -2.129 RESID 338 (F): CA 57.234 57.234 60.025 -2.791 RESID 338 (F): CB 39.290 39.290 38.846 0.444 RESID 338 (F): H 8.017 8.017 6.834 1.183 RESID 339 (T): N 115.141 115.141 112.161 2.980 RESID 339 (T): HA 4.137 4.137 4.170 -0.033 RESID 339 (T): C 173.255 173.255 174.426 -1.171 RESID 339 (T): CA 61.244 61.244 64.313 -3.069 RESID 339 (T): CB 69.643 69.643 68.106 1.536 RESID 339 (T): H 7.741 7.741 8.457 -0.716 RESID 340 (F): N 122.603 122.603 116.028 6.575 RESID 340 (F): HA 4.571 4.571 4.838 -0.267 RESID 340 (F): C 173.858 173.858 172.810 1.048 RESID 340 (F): CA 56.874 56.874 55.567 1.307 RESID 340 (F): CB 39.250 39.250 38.200 1.050 RESID 340 (F): H 7.996 7.996 7.544 0.452 RESID 341 (P): HA 4.278 4.278 4.053 0.225 RESID 341 (P): CA 63.297 63.297 63.606 -0.309 RESID 341 (P): CB 31.190 31.190 30.907 0.283 RESID 342 (S): N 114.918 114.918 117.100 -2.182 RESID 342 (S): HA 4.334 4.334 4.267 0.067 RESID 342 (S): C 174.508 174.508 175.419 -0.911 RESID 342 (S): CA 58.019 58.019 60.400 -2.381 RESID 342 (S): CB 63.587 63.587 62.951 0.636 RESID 342 (S): H 8.119 8.119 8.089 0.030 RESID 343 (L): N 123.426 123.426 116.293 7.133 RESID 343 (L): HA 4.307 4.307 4.228 0.079 RESID 343 (L): C 177.314 177.314 177.572 -0.258 RESID 343 (L): CA 55.224 55.224 55.909 -0.685 RESID 343 (L): CB 41.934 41.934 41.176 0.758 RESID 343 (L): H 8.180 8.180 7.523 0.657 RESID 344 (T): N 112.921 112.921 110.136 2.785 RESID 344 (T): HA 4.144 4.144 4.249 -0.105 RESID 344 (T): C 173.928 173.928 174.216 -0.288 RESID 344 (T): CA 61.565 61.565 61.870 -0.305 RESID 344 (T): CB 69.396 69.396 68.694 0.702 RESID 344 (T): H 7.911 7.911 7.390 0.521 RESID 345 (N): N 119.978 119.978 121.335 -1.357 RESID 345 (N): HA 4.482 4.482 4.586 -0.104 RESID 345 (N): C 174.137 174.137 175.946 -1.809 RESID 345 (N): CA 52.938 52.938 54.985 -2.047 RESID 345 (N): CB 38.110 38.110 38.661 -0.551 RESID 345 (N): H 8.097 8.097 7.567 0.530 RESID 346 (F): N 120.030 120.030 116.459 3.571 RESID 346 (F): HA 4.482 4.482 4.207 0.275 RESID 346 (F): C 174.693 174.693 173.356 1.337 RESID 346 (F): CA 57.381 57.381 59.155 -1.774 RESID 346 (F): CB 39.313 39.313 37.397 1.916 RESID 346 (F): H 7.919 7.919 8.851 -0.932 RESID 347 (N): N 125.759 125.759 115.169 10.590 RESID 347 (N): CA 57.145 57.145 53.519 3.626 RESID 347 (N): H 7.656 7.656 7.698 -0.042 RESID 353 (L): N 120.532 120.532 120.579 -0.047 RESID 353 (L): HA 4.398 4.398 5.369 -0.971 RESID 353 (L): C 178.380 178.380 177.242 1.138 RESID 353 (L): CA 51.933 51.933 52.312 -0.379 RESID 353 (L): H 8.518 8.518 8.748 -0.230 RESID 354 (G): N 102.514 102.514 106.686 -4.172 RESID 354 (G): C 172.884 172.884 174.628 -1.744 RESID 354 (G): CA 44.491 44.491 45.025 -0.534 RESID 354 (G): H 8.051 8.051 8.110 -0.059 RESID 355 (S): N 113.869 113.869 113.535 0.334 RESID 355 (S): HA 4.015 4.015 4.280 -0.265 RESID 355 (S): C 174.276 174.276 174.988 -0.712 RESID 355 (S): CA 59.770 59.770 59.592 0.178 RESID 355 (S): H 8.724 8.724 8.483 0.241 RESID 356 (Q): N 121.985 121.985 120.792 1.193 RESID 356 (Q): HA 4.474 4.474 4.639 -0.165 RESID 356 (Q): C 173.905 173.905 174.680 -0.775 RESID 356 (Q): CA 54.655 54.655 54.623 0.032 RESID 356 (Q): H 7.995 7.995 8.019 -0.024 RESID 357 (S): N 118.695 118.695 117.339 1.356 RESID 357 (S): HA 4.852 4.852 3.663 1.189 RESID 357 (S): C 173.835 173.835 173.606 0.229 RESID 357 (S): CA 56.472 56.472 56.702 -0.230 RESID 357 (S): H 8.145 8.145 8.504 -0.359 RESID 358 (I): N 123.370 123.370 121.940 1.430 RESID 358 (I): C 175.018 175.018 174.585 0.433 RESID 358 (I): CA 60.780 60.780 60.611 0.169 RESID 358 (I): H 8.813 8.813 8.134 0.679 RESID 359 (T): N 113.324 113.324 116.720 -3.396 RESID 359 (T): HA 3.967 3.967 3.433 0.534 RESID 359 (T): C 172.026 172.026 173.002 -0.976 RESID 359 (T): CA 59.366 59.366 59.926 -0.560 RESID 359 (T): H 8.250 8.250 8.394 -0.144 RESID 360 (S): N 111.494 111.494 114.058 -2.564 RESID 360 (S): HA 4.085 4.085 4.441 -0.356 RESID 360 (S): C 173.835 173.835 173.591 0.244 RESID 360 (S): CA 57.818 57.818 58.382 -0.564 RESID 360 (S): H 6.964 6.964 7.020 -0.056 RESID 361 (G): N 112.909 112.909 108.295 4.614 RESID 361 (G): C 171.400 171.400 172.502 -1.102 RESID 361 (G): CA 45.265 45.265 44.894 0.371 RESID 361 (G): H 10.408 10.408 8.601 1.807 RESID 362 (K): N 118.005 118.005 120.387 -2.382 RESID 362 (K): C 175.366 175.366 175.563 -0.197 RESID 362 (K): CA 54.621 54.621 55.290 -0.669 RESID 362 (K): H 7.310 7.310 8.052 -0.742 RESID 363 (H): N 118.405 118.405 119.362 -0.957 RESID 363 (H): HA 4.880 4.880 5.385 -0.505 RESID 363 (H): C 172.467 172.467 173.458 -0.991 RESID 363 (H): CA 56.371 56.371 55.038 1.333 RESID 363 (H): H 8.399 8.399 8.687 -0.288 RESID 364 (Y): N 125.182 125.182 124.076 1.106 RESID 364 (Y): C 172.852 172.852 172.976 -0.124 RESID 364 (Y): CA 55.361 55.361 56.275 -0.914 RESID 364 (Y): H 8.153 8.153 8.791 -0.638 RESID 365 (W): N 123.210 123.210 124.040 -0.830 RESID 365 (W): C 171.510 171.510 172.883 -1.373 RESID 365 (W): CA 57.549 57.549 55.713 1.836 RESID 365 (W): H 7.621 7.621 7.583 0.038 RESID 367 (V): N 122.416 122.416 121.833 0.583 RESID 367 (V): HA 4.756 4.756 4.745 0.011 RESID 367 (V): C 174.461 174.461 174.151 0.310 RESID 367 (V): CA 60.208 60.208 60.911 -0.703 RESID 367 (V): H 8.910 8.910 8.953 -0.043 RESID 368 (D): N 128.257 128.257 128.230 0.027 RESID 368 (D): C 175.343 175.343 175.356 -0.013 RESID 368 (D): CA 53.914 53.914 53.042 0.872 RESID 368 (D): H 9.795 9.795 9.135 0.660 RESID 369 (V): N 118.519 118.519 121.367 -2.848 RESID 369 (V): C 176.131 176.131 175.193 0.938 RESID 369 (V): CA 59.027 59.027 59.663 -0.636 RESID 369 (V): H 8.394 8.394 7.765 0.629 RESID 370 (S): N 123.584 123.584 120.247 3.337 RESID 370 (S): C 174.829 174.829 175.055 -0.226 RESID 370 (S): CA 61.285 61.285 59.329 1.956 RESID 370 (S): H 8.754 8.754 8.455 0.299 RESID 371 (K): N 115.025 115.025 120.221 -5.196 RESID 371 (K): C 175.922 175.922 175.705 0.217 RESID 371 (K): CA 58.222 58.222 57.867 0.355 RESID 371 (K): H 8.789 8.789 8.908 -0.119 RESID 372 (K): N 117.904 117.904 119.791 -1.887 RESID 372 (K): C 177.824 177.824 177.363 0.461 RESID 372 (K): CA 57.784 57.784 56.261 1.523 RESID 372 (K): H 7.825 7.825 7.527 0.298 RESID 373 (S): N 122.569 122.569 116.718 5.851 RESID 373 (S): HA 4.348 4.348 4.502 -0.154 RESID 373 (S): C 172.270 172.270 173.043 -0.773 RESID 373 (S): CA 58.996 58.996 58.009 0.987 RESID 373 (S): H 9.839 9.839 8.624 1.215 RESID 374 (A): N 120.821 120.821 121.004 -0.183 RESID 374 (A): C 174.253 174.253 174.817 -0.564 RESID 374 (A): CA 51.020 51.020 51.642 -0.622 RESID 374 (A): H 7.130 7.130 7.391 -0.261 RESID 375 (W): N 109.378 109.378 116.006 -6.628 RESID 375 (W): C 176.096 176.096 173.271 2.825 RESID 375 (W): CA 56.909 56.909 56.488 0.421 RESID 375 (W): H 7.876 7.876 7.656 0.220 RESID 376 (I): N 118.409 118.409 121.643 -3.234 RESID 376 (I): C 175.405 175.405 174.821 0.584 RESID 376 (I): CA 60.679 60.679 59.873 0.806 RESID 376 (I): H 9.270 9.270 9.151 0.119 RESID 377 (L): N 122.952 122.952 121.940 1.012 RESID 377 (L): C 174.967 174.967 175.959 -0.992 RESID 377 (L): CA 54.520 54.520 53.212 1.308 RESID 377 (L): H 9.422 9.422 8.650 0.772 RESID 378 (G): N 103.446 103.446 108.225 -4.779 RESID 378 (G): C 171.976 171.976 172.594 -0.618 RESID 378 (G): CA 47.251 47.251 46.793 0.458 RESID 378 (G): H 8.366 8.366 8.729 -0.363 RESID 379 (V): N 130.348 130.348 121.272 9.076 RESID 379 (V): HA 4.164 4.164 5.207 -1.043 RESID 379 (V): C 172.847 172.847 174.077 -1.230 RESID 379 (V): CA 60.477 60.477 61.795 -1.318 RESID 379 (V): H 9.224 9.224 8.410 0.814 RESID 380 (C): N 122.658 122.658 123.489 -0.831 RESID 380 (C): C 173.630 173.630 173.714 -0.084 RESID 380 (C): CA 55.429 55.429 55.078 0.351 RESID 380 (C): H 9.398 9.398 9.343 0.055 RESID 381 (A): N 127.998 127.998 125.045 2.953 RESID 381 (A): HA 5.049 5.049 5.085 -0.036 RESID 381 (A): C 176.479 176.479 176.361 0.118 RESID 381 (A): CA 52.400 52.400 51.222 1.178 RESID 381 (A): H 9.478 9.478 7.993 1.485 RESID 382 (G): N 108.533 108.533 105.686 2.847 RESID 382 (G): C 173.580 173.580 172.992 0.588 RESID 382 (G): CA 43.212 43.212 44.217 -1.005 RESID 382 (G): H 8.194 8.194 7.245 0.949 RESID 383 (F): N 116.476 116.476 118.422 -1.946 RESID 383 (F): HA 4.536 4.536 4.953 -0.417 RESID 383 (F): C 178.079 178.079 176.842 1.237 RESID 383 (F): CA 56.627 56.627 56.399 0.228 RESID 383 (F): H 8.290 8.290 8.247 0.043 RESID 394 (N): N 112.033 112.033 114.961 -2.928 RESID 394 (N): HA 4.715 4.715 4.862 -0.147 RESID 394 (N): C 173.835 173.835 173.848 -0.013 RESID 394 (N): CA 51.929 51.929 51.816 0.114 RESID 394 (N): H 6.912 6.912 7.543 -0.631 RESID 395 (E): N 117.585 117.585 116.306 1.279 RESID 395 (E): C 175.574 175.574 175.023 0.551 RESID 395 (E): CA 56.808 56.808 57.021 -0.213 RESID 395 (E): H 7.354 7.354 7.650 -0.296 RESID 396 (N): N 118.664 118.664 118.166 0.498 RESID 396 (N): HA 4.536 4.536 4.656 -0.120 RESID 396 (N): C 173.441 173.441 173.675 -0.234 RESID 396 (N): CA 50.448 50.448 51.533 -1.085 RESID 396 (N): H 8.082 8.082 7.515 0.567 RESID 397 (Y): N 117.301 117.301 120.798 -3.497 RESID 397 (Y): HA 4.605 4.605 3.896 0.709 RESID 397 (Y): C 173.186 173.186 174.718 -1.532 RESID 397 (Y): CA 55.530 55.530 58.270 -2.740 RESID 397 (Y): H 6.101 6.101 7.168 -1.067 RESID 398 (Q): N 114.934 114.934 120.910 -5.976 RESID 398 (Q): C 175.064 175.064 174.069 0.995 RESID 398 (Q): CA 53.241 53.241 52.765 0.476 RESID 398 (Q): H 6.115 6.115 8.369 -2.254 RESID 400 (K): N 120.723 120.723 115.459 5.264 RESID 400 (K): HA 4.068 4.068 3.981 0.087 RESID 400 (K): C 177.244 177.244 177.067 0.177 RESID 400 (K): CA 58.289 58.289 58.009 0.280 RESID 400 (K): H 10.775 10.775 8.033 2.742 RESID 401 (Y): N 120.182 120.182 116.615 3.567 RESID 401 (Y): HA 3.612 3.612 4.501 -0.889 RESID 401 (Y): C 175.853 175.853 175.524 0.329 RESID 401 (Y): CA 53.847 53.847 56.227 -2.380 RESID 401 (Y): H 7.647 7.647 7.495 0.152 RESID 402 (G): N 107.764 107.764 107.031 0.733 RESID 402 (G): C 171.679 171.679 172.394 -0.715 RESID 402 (G): CA 45.972 45.972 44.745 1.227 RESID 402 (G): H 8.057 8.057 7.087 0.970 RESID 403 (Y): N 115.659 115.659 118.464 -2.805 RESID 403 (Y): C 173.013 173.013 174.835 -1.822 RESID 403 (Y): CA 57.515 57.515 56.685 0.830 RESID 403 (Y): H 6.585 6.585 7.046 -0.461 RESID 404 (W): N 125.437 125.437 126.982 -1.545 RESID 404 (W): C 175.405 175.405 174.711 0.694 RESID 404 (W): CA 57.650 57.650 55.721 1.929 RESID 404 (W): H 8.420 8.420 9.068 -0.647 RESID 405 (V): N 116.317 116.317 116.850 -0.533 RESID 405 (V): C 174.368 174.368 173.989 0.379 RESID 405 (V): CA 58.525 58.525 59.754 -1.229 RESID 405 (V): H 9.825 9.825 7.752 2.073 RESID 406 (I): N 110.464 110.464 114.802 -4.338 RESID 406 (I): C 174.879 174.879 174.837 0.042 RESID 406 (I): CA 58.929 58.929 58.533 0.396 RESID 406 (I): H 8.268 8.268 8.504 -0.236 RESID 407 (G): N 105.424 105.424 108.415 -2.991 RESID 407 (G): C 169.418 169.418 170.963 -1.545 RESID 407 (G): CA 45.770 45.770 43.707 2.063 RESID 407 (G): H 9.115 9.115 8.901 0.214 RESID 408 (L): N 118.628 118.628 119.905 -1.277 RESID 408 (L): C 176.224 176.224 173.930 2.294 RESID 408 (L): CA 52.265 52.265 52.437 -0.172 RESID 408 (L): H 7.892 7.892 7.404 0.488 RESID 409 (Q): N 123.541 123.541 124.148 -0.607 RESID 409 (Q): HA 4.233 4.233 4.721 -0.488 RESID 409 (Q): C 173.000 173.000 175.178 -2.178 RESID 409 (Q): CA 54.284 54.284 54.608 -0.324 RESID 409 (Q): H 8.375 8.375 8.451 -0.076 RESID 410 (E): N 117.179 117.179 120.611 -3.432 RESID 410 (E): C 176.800 176.800 176.352 0.448 RESID 410 (E): CA 56.809 56.809 57.196 -0.387 RESID 410 (E): H 8.864 8.864 9.168 -0.304 RESID 414 (Y): N 128.783 128.783 124.082 4.701 RESID 414 (Y): HA 5.192 5.192 5.376 -0.184 RESID 414 (Y): C 176.827 176.827 176.226 0.601 RESID 414 (Y): CA 57.212 57.212 57.825 -0.613 RESID 414 (Y): H 9.145 9.145 8.495 0.650 RESID 415 (S): N 117.388 117.388 114.701 2.687 RESID 415 (S): HA 5.049 5.049 5.114 -0.065 RESID 415 (S): C 170.913 170.913 172.083 -1.170 RESID 415 (S): CA 57.482 57.482 58.085 -0.603 RESID 415 (S): H 9.192 9.192 9.143 0.049 RESID 416 (V): N 119.557 119.557 121.544 -1.987 RESID 416 (V): C 172.653 172.653 173.812 -1.159 RESID 416 (V): CA 59.703 59.703 59.362 0.341 RESID 416 (V): H 8.761 8.761 8.775 -0.014 RESID 417 (F): N 127.341 127.341 129.418 -2.077 RESID 417 (F): HA 4.267 4.267 4.639 -0.372 RESID 417 (F): C 174.925 174.925 174.823 0.102 RESID 417 (F): CA 58.458 58.458 59.309 -0.851 RESID 417 (F): H 7.150 7.150 8.415 -1.265 RESID 418 (Q): N 122.834 122.834 121.133 1.701 RESID 418 (Q): HA 4.125 4.125 4.754 -0.629 RESID 418 (Q): C 176.038 176.038 175.061 0.977 RESID 418 (Q): CA 53.679 53.679 53.930 -0.251 RESID 418 (Q): H 8.693 8.693 7.720 0.973 RESID 419 (D): N 119.994 119.994 120.369 -0.375 RESID 419 (D): HA 4.964 4.964 4.692 0.272 RESID 419 (D): C 178.218 178.218 176.701 1.517 RESID 419 (D): CA 54.991 54.991 55.428 -0.437 RESID 419 (D): H 8.425 8.425 8.503 -0.078 RESID 420 (G): N 107.499 107.499 109.204 -1.705 RESID 420 (G): C 174.415 174.415 173.376 1.039 RESID 420 (G): CA 44.735 44.735 43.801 0.934 RESID 420 (G): H 8.112 8.112 9.012 -0.900 RESID 421 (S): N 115.128 115.128 114.229 0.899 RESID 421 (S): C 176.177 176.177 176.491 -0.314 RESID 421 (S): CA 57.515 57.515 57.441 0.074 RESID 421 (S): H 8.016 8.016 8.486 -0.470 RESID 426 (F): N 115.968 115.968 115.753 0.215 RESID 426 (F): HA 4.525 4.525 4.591 -0.066 RESID 426 (F): C 173.511 173.511 175.028 -1.517 RESID 426 (F): CA 56.707 56.707 57.680 -0.973 RESID 426 (F): H 7.817 7.817 7.663 0.154 RESID 427 (A): N 124.435 124.435 121.101 3.334 RESID 427 (A): HA 4.219 4.219 4.850 -0.631 RESID 427 (A): C 173.835 173.835 174.317 -0.482 RESID 427 (A): CA 48.933 48.933 49.462 -0.529 RESID 427 (A): H 7.451 7.451 7.648 -0.197 RESID 429 (F): N 122.819 122.819 121.938 0.881 RESID 429 (F): HA 4.795 4.795 4.743 0.052 RESID 429 (F): C 173.232 173.232 174.716 -1.484 RESID 429 (F): CA 55.556 55.556 55.770 -0.214 RESID 429 (F): H 8.009 8.009 8.105 -0.096 RESID 430 (I): N 127.916 127.916 125.025 2.891 RESID 430 (I): HA 3.992 3.992 3.694 0.298 RESID 430 (I): C 175.459 175.459 175.450 0.009 RESID 430 (I): CA 60.443 60.443 62.238 -1.795 RESID 430 (I): H 8.069 8.069 7.663 0.406 RESID 431 (V): N 131.283 131.283 128.159 3.124 RESID 431 (V): HA 4.261 4.261 4.330 -0.069 RESID 431 (V): C 173.580 173.580 173.770 -0.190 RESID 431 (V): CA 58.828 58.828 58.763 0.065 RESID 431 (V): H 8.332 8.332 8.156 0.176 RESID 434 (S): N 121.965 121.965 118.893 3.072 RESID 434 (S): C 174.529 174.529 174.047 0.482 RESID 434 (S): H 8.546 8.546 8.596 -0.050 RESID 438 (C): N 126.863 126.863 127.612 -0.749 RESID 438 (C): C 173.441 173.441 173.169 0.272 RESID 438 (C): CA 58.256 58.256 59.362 -1.106 RESID 438 (C): H 8.557 8.557 8.571 -0.014 RESID 440 (D): N 123.283 123.283 120.656 2.627 RESID 440 (D): HA 4.550 4.550 4.776 -0.226 RESID 440 (D): C 175.505 175.505 175.894 -0.389 RESID 440 (D): CA 55.227 55.227 54.781 0.446 RESID 440 (D): H 9.027 9.027 9.127 -0.100 RESID 441 (R): N 116.407 116.407 118.785 -2.378 RESID 441 (R): HA 4.316 4.316 4.897 -0.581 RESID 441 (R): C 173.858 173.858 173.365 0.493 RESID 441 (R): CA 54.486 54.486 55.859 -1.373 RESID 441 (R): H 6.962 6.962 7.379 -0.417 RESID 442 (V): N 123.155 123.155 125.730 -2.575 RESID 442 (V): C 174.967 174.967 175.113 -0.146 RESID 442 (V): CA 60.174 60.174 60.212 -0.038 RESID 442 (V): H 8.689 8.689 8.796 -0.107 RESID 443 (G): N 114.213 114.213 114.310 -0.097 RESID 443 (G): C 171.584 171.584 172.481 -0.897 RESID 443 (G): CA 44.827 44.827 43.550 1.277 RESID 443 (G): H 9.100 9.100 8.911 0.189 RESID 444 (V): N 126.435 126.435 125.566 0.869 RESID 444 (V): HA 4.123 4.123 4.571 -0.448 RESID 444 (V): C 171.856 171.856 173.592 -1.736 RESID 444 (V): CA 60.712 60.712 60.365 0.347 RESID 444 (V): H 8.485 8.485 8.375 0.110 RESID 445 (F): N 122.110 122.110 128.906 -6.796 RESID 445 (F): HA 4.580 4.580 5.425 -0.845 RESID 445 (F): C 174.598 174.598 173.290 1.308 RESID 445 (F): CA 53.174 53.174 54.855 -1.681 RESID 445 (F): H 8.441 8.441 8.630 -0.189 RESID 446 (V): N 130.057 130.057 126.801 3.256 RESID 446 (V): HA 4.275 4.275 4.684 -0.409 RESID 446 (V): C 172.086 172.086 173.596 -1.510 RESID 446 (V): CA 59.837 59.837 60.771 -0.934 RESID 446 (V): H 9.139 9.139 8.835 0.304 RESID 447 (D): N 124.791 124.791 128.239 -3.448 RESID 447 (D): HA 4.491 4.491 4.749 -0.258 RESID 447 (D): C 176.456 176.456 176.460 -0.004 RESID 447 (D): CA 51.794 51.794 51.316 0.478 RESID 447 (D): H 7.608 7.608 8.409 -0.801 RESID 448 (Y): N 125.168 125.168 126.536 -1.368 RESID 448 (Y): HA 3.793 3.793 4.102 -0.309 RESID 448 (Y): C 177.894 177.894 176.794 1.100 RESID 448 (Y): CA 61.688 61.688 62.676 -0.988 RESID 448 (Y): H 8.778 8.778 8.077 0.701 RESID 449 (E): N 116.788 116.788 116.794 -0.006 RESID 449 (E): HA 3.967 3.967 4.002 -0.035 RESID 449 (E): C 178.520 178.520 178.058 0.462 RESID 449 (E): CA 60.578 60.578 59.228 1.350 RESID 449 (E): H 8.003 8.003 8.772 -0.769 RESID 450 (A): N 119.184 119.184 119.022 0.162 RESID 450 (A): HA 4.026 4.026 4.200 -0.174 RESID 450 (A): C 176.664 176.664 176.995 -0.331 RESID 450 (A): CA 51.895 51.895 52.474 -0.579 RESID 450 (A): H 7.695 7.695 8.369 -0.674 RESID 451 (C): N 112.485 112.485 115.433 -2.948 RESID 451 (C): C 173.047 173.047 172.791 0.256 RESID 451 (C): CA 59.063 59.063 59.595 -0.532 RESID 451 (C): H 7.880 7.880 8.367 -0.487 RESID 452 (T): N 106.985 106.985 110.382 -3.397 RESID 452 (T): C 173.335 173.335 173.116 0.219 RESID 452 (T): CA 58.727 58.727 59.947 -1.220 RESID 452 (T): H 7.623 7.623 7.415 0.208 RESID 453 (V): N 119.085 119.085 124.850 -5.765 RESID 453 (V): C 174.741 174.741 175.077 -0.336 RESID 453 (V): CA 61.756 61.756 61.212 0.544 RESID 453 (V): H 7.900 7.900 8.549 -0.649 RESID 454 (S): N 121.792 121.792 122.823 -1.031 RESID 454 (S): C 170.888 170.888 172.969 -2.081 RESID 454 (S): CA 57.482 57.482 57.328 0.154 RESID 454 (S): H 9.034 9.034 8.867 0.167 RESID 455 (F): N 117.889 117.889 120.567 -2.678 RESID 455 (F): C 175.064 175.064 174.464 0.600 RESID 455 (F): CA 55.361 55.361 56.203 -0.842 RESID 455 (F): H 8.076 8.076 8.830 -0.754 RESID 456 (F): N 121.297 121.297 121.448 -0.151 RESID 456 (F): C 175.018 175.018 175.416 -0.398 RESID 456 (F): CA 56.808 56.808 56.471 0.337 RESID 456 (F): H 10.023 10.023 9.320 0.703 RESID 457 (N): N 120.535 120.535 122.442 -1.907 RESID 457 (N): HA 4.591 4.591 5.114 -0.523 RESID 457 (N): C 175.157 175.157 176.053 -0.896 RESID 457 (N): CA 51.659 51.659 50.590 1.069 RESID 457 (N): H 9.646 9.646 8.921 0.725 RESID 458 (I): N 124.615 124.615 124.414 0.201 RESID 458 (I): C 176.548 176.548 177.458 -0.910 RESID 458 (I): CA 62.698 62.698 63.675 -0.976 RESID 458 (I): H 7.792 7.792 8.047 -0.255 RESID 459 (T): N 114.704 114.704 112.356 2.348 RESID 459 (T): HA 4.004 4.004 4.050 -0.046 RESID 459 (T): C 173.719 173.719 175.099 -1.380 RESID 459 (T): CA 64.549 64.549 64.949 -0.400 RESID 459 (T): H 7.382 7.382 7.746 -0.364 RESID 460 (N): N 119.172 119.172 118.926 0.246 RESID 460 (N): HA 4.770 4.770 4.903 -0.133 RESID 460 (N): C 173.835 173.835 174.243 -0.408 RESID 460 (N): CA 49.674 49.674 51.140 -1.466 RESID 460 (N): H 7.079 7.079 8.489 -1.410 RESID 461 (H): N 111.334 111.334 116.901 -5.567 RESID 461 (H): HA 3.942 3.942 4.041 -0.099 RESID 461 (H): C 174.114 174.114 174.897 -0.783 RESID 461 (H): CA 57.313 57.313 57.718 -0.405 RESID 461 (H): H 7.350 7.350 7.786 -0.436 RESID 462 (G): N 105.400 105.400 105.770 -0.370 RESID 462 (G): C 173.603 173.603 174.463 -0.860 RESID 462 (G): CA 47.486 47.486 45.533 1.953 RESID 462 (G): H 7.818 7.818 7.914 -0.096 RESID 463 (F): N 120.249 120.249 118.829 1.420 RESID 463 (F): HA 4.423 4.423 4.538 -0.115 RESID 463 (F): C 176.502 176.502 176.444 0.058 RESID 463 (F): CA 57.549 57.549 57.927 -0.378 RESID 463 (F): H 7.626 7.626 8.077 -0.451 RESID 464 (L): N 125.969 125.969 125.285 0.684 RESID 464 (L): C 176.780 176.780 176.302 0.478 RESID 464 (L): CA 56.068 56.068 56.139 -0.070 RESID 464 (L): H 8.561 8.561 8.683 -0.122 RESID 465 (I): N 126.876 126.876 126.628 0.248 RESID 465 (I): C 175.528 175.528 175.253 0.275 RESID 465 (I): CA 63.169 63.169 63.641 -0.471 RESID 465 (I): H 9.330 9.330 8.961 0.369 RESID 466 (Y): N 115.047 115.047 117.721 -2.674 RESID 466 (Y): HA 4.068 4.068 4.630 -0.562 RESID 466 (Y): C 171.006 171.006 172.737 -1.731 RESID 466 (Y): CA 59.097 59.097 57.180 1.917 RESID 466 (Y): H 7.212 7.212 7.531 -0.319 RESID 467 (K): N 127.911 127.911 124.134 3.777 RESID 467 (K): C 175.273 175.273 174.378 0.895 RESID 467 (K): CA 54.520 54.520 55.273 -0.753 RESID 467 (K): H 6.811 6.811 7.070 -0.259 RESID 468 (F): N 126.383 126.383 126.572 -0.189 RESID 468 (F): HA 4.632 4.632 4.766 -0.134 RESID 468 (F): C 175.336 175.336 174.662 0.674 RESID 468 (F): CA 58.289 58.289 58.663 -0.374 RESID 468 (F): H 9.651 9.651 9.483 0.168 RESID 469 (S): N 115.506 115.506 117.012 -1.506 RESID 469 (S): HA 4.837 4.837 4.813 0.024 RESID 469 (S): C 172.861 172.861 173.995 -1.134 RESID 469 (S): CA 56.707 56.707 57.688 -0.980 RESID 469 (S): H 8.485 8.485 8.527 -0.042 RESID 470 (Q): N 117.133 117.133 118.591 -1.458 RESID 470 (Q): HA 3.629 3.629 3.778 -0.149 RESID 470 (Q): C 176.015 176.015 174.681 1.334 RESID 470 (Q): CA 56.472 56.472 56.672 -0.200 RESID 470 (Q): H 9.298 9.298 8.563 0.735 RESID 471 (C): N 116.032 116.032 118.601 -2.569 RESID 471 (C): C 175.899 175.899 175.016 0.883 RESID 471 (C): CA 60.039 60.039 58.905 1.134 RESID 471 (C): H 7.876 7.876 7.627 0.249 RESID 472 (S): N 118.074 118.074 120.380 -2.306 RESID 472 (S): HA 4.194 4.194 4.428 -0.234 RESID 472 (S): C 174.392 174.392 173.806 0.586 RESID 472 (S): CA 56.337 56.337 58.564 -2.227 RESID 472 (S): H 8.561 8.561 9.049 -0.488 RESID 473 (F): N 125.605 125.605 126.869 -1.264 RESID 473 (F): HA 4.825 4.825 4.526 0.299 RESID 473 (F): C 175.157 175.157 175.800 -0.643 RESID 473 (F): CA 52.534 52.534 54.844 -2.310 RESID 473 (F): H 7.275 7.275 8.034 -0.759 RESID 477 (V): N 111.123 111.123 118.995 -7.872 RESID 477 (V): C 173.279 173.279 174.053 -0.774 RESID 477 (V): CA 58.626 58.626 60.103 -1.477 RESID 477 (V): H 7.959 7.959 7.801 0.158 RESID 478 (F): N 114.592 114.592 118.738 -4.146 RESID 478 (F): CA 54.957 54.957 54.350 0.607 RESID 478 (F): H 8.774 8.774 9.573 -0.799 RESID 480 (Y): N 121.836 121.836 126.462 -4.626 RESID 480 (Y): HA 5.142 5.142 5.114 0.028 RESID 480 (Y): C 174.693 174.693 174.441 0.252 RESID 480 (Y): CA 57.078 57.078 57.166 -0.088 RESID 480 (Y): H 8.356 8.356 8.343 0.013 RESID 481 (L): N 129.065 129.065 127.415 1.650 RESID 481 (L): HA 4.605 4.605 4.846 -0.241 RESID 481 (L): C 174.137 174.137 174.521 -0.384 RESID 481 (L): CA 55.563 55.563 54.147 1.416 RESID 481 (L): H 8.261 8.261 7.898 0.363 RESID 482 (N): N 114.217 114.217 119.275 -5.058 RESID 482 (N): CA 49.505 49.505 50.567 -1.062 RESID 482 (N): H 8.007 8.007 8.142 -0.135 RESID 487 (T): N 121.563 121.563 122.605 -1.042 RESID 487 (T): HA 4.044 4.044 4.068 -0.024 RESID 487 (T): C 174.206 174.206 174.094 0.112 RESID 487 (T): CA 63.203 63.203 64.275 -1.072 RESID 487 (T): H 8.265 8.265 8.385 -0.120 RESID 488 (V): N 129.507 129.507 123.582 5.925 RESID 488 (V): C 174.832 174.832 174.407 0.425 RESID 488 (V): CA 61.419 61.419 59.083 2.336 RESID 488 (V): H 8.737 8.737 7.274 1.463 RESID 490 (M): N 116.897 116.897 122.965 -6.068 RESID 490 (M): HA 5.073 5.073 5.236 -0.163 RESID 490 (M): C 175.180 175.180 175.374 -0.194 RESID 490 (M): CA 53.712 53.712 54.244 -0.532 RESID 490 (M): H 8.545 8.545 8.704 -0.159 RESID 491 (T): N 117.791 117.791 119.663 -1.872 RESID 491 (T): HA 4.977 4.977 5.004 -0.027 RESID 491 (T): C 173.981 173.981 174.291 -0.310 RESID 491 (T): CA 62.058 62.058 61.012 1.046 RESID 491 (T): H 8.312 8.312 8.307 0.005 RESID 492 (L): N 129.237 129.237 123.845 5.392 RESID 492 (L): HA 4.756 4.756 5.163 -0.407 RESID 492 (L): C 176.131 176.131 176.520 -0.389 RESID 492 (L): CA 55.294 55.294 53.849 1.445 RESID 492 (L): H 9.048 9.048 8.218 0.830 RESID 493 (C): N 122.012 122.012 120.356 1.656 RESID 493 (C): HA 4.577 4.577 3.968 0.609 RESID 493 (C): C 174.531 174.531 174.359 0.172 RESID 493 (C): CA 58.188 58.188 62.394 -4.206 RESID 493 (C): H 8.609 8.609 8.765 -0.156 RESID 494 (S): N 120.249 120.249 111.809 8.440 RESID 494 (S): C 171.632 171.632 171.730 -0.098 RESID 494 (S): CA 56.909 56.909 57.334 -0.425 RESID 494 (S): H 8.665 8.665 8.439 0.226 N HA C CA CB H RESID 293 (L): 2.681 ----- -0.444 -0.229 ----- 0.020 RESID 294 (T): -0.893 0.202 0.813 -0.208 ----- 0.048 RESID 295 (D): 0.153 -0.269 -0.685 0.489 ----- -0.448 RESID 296 (A): -0.630 0.664 -0.455 0.798 ----- 0.237 RESID 297 (R): -4.007 ----- 0.079 0.545 ----- 0.045 RESID 298 (R): 0.369 -0.074 -0.105 0.107 ----- -0.043 RESID 299 (Y): 2.015 0.114 0.470 0.814 ----- 0.362 RESID 300 (W): 0.117 -0.719 0.157 0.172 ----- -0.516 RESID 302 (D): -1.685 -0.143 -0.998 -0.948 ----- -0.080 RESID 303 (V): 1.527 -0.092 -0.958 1.197 ----- -0.270 RESID 304 (T): -3.424 -0.230 -0.217 -1.566 ----- 0.068 RESID 305 (L): -3.712 -0.178 -0.808 -0.368 ----- 0.457 RESID 306 (A): -2.057 -0.364 0.482 -0.173 ----- 0.123 RESID 307 (T): -2.135 0.121 0.409 -0.737 ----- -0.260 RESID 308 (N): -4.262 -0.125 -0.386 0.592 ----- 0.022 RESID 327 (P): ----- -0.128 -1.307 0.023 -0.363 ----- RESID 328 (Q): -0.062 0.058 -0.313 -2.262 0.381 -0.486 RESID 329 (I): 11.005 -0.495 0.313 1.165 0.894 -0.118 RESID 330 (M): 2.369 0.889 1.329 -1.153 1.411 0.052 RESID 331 (Y): 11.201 0.271 0.032 -1.033 3.761 -0.072 RESID 332 (Q): 5.057 -0.102 -1.827 -0.727 -0.542 0.352 RESID 333 (A): 0.689 0.282 -0.047 -1.735 -0.729 0.651 RESID 334 (P): ----- 0.024 ----- -0.053 0.061 ----- RESID 335 (G): 3.660 ----- 0.097 0.215 ----- 0.644 RESID 336 (T): -6.100 -0.461 -0.272 0.402 0.179 -0.321 RESID 337 (L): 4.695 0.586 -1.286 -3.008 3.391 0.203 RESID 338 (F): 2.092 0.228 -2.129 -2.791 0.444 1.183 RESID 339 (T): 2.980 -0.033 -1.171 -3.069 1.536 -0.716 RESID 340 (F): 6.575 -0.267 1.048 1.307 1.050 0.452 RESID 341 (P): ----- 0.225 ----- -0.309 0.283 ----- RESID 342 (S): -2.182 0.067 -0.911 -2.381 0.636 0.030 RESID 343 (L): 7.133 0.079 -0.258 -0.685 0.758 0.657 RESID 344 (T): 2.785 -0.105 -0.288 -0.305 0.702 0.521 RESID 345 (N): -1.357 -0.104 -1.809 -2.047 -0.551 0.530 RESID 346 (F): 3.571 0.275 1.337 -1.774 1.916 -0.932 RESID 347 (N): 10.590 ----- ----- 3.626 ----- -0.042 RESID 353 (L): -0.047 -0.971 1.138 -0.379 ----- -0.230 RESID 354 (G): -4.172 ----- -1.744 -0.534 ----- -0.059 RESID 355 (S): 0.334 -0.265 -0.712 0.178 ----- 0.241 RESID 356 (Q): 1.193 -0.165 -0.775 0.032 ----- -0.024 RESID 357 (S): 1.356 1.189 0.229 -0.230 ----- -0.359 RESID 358 (I): 1.430 ----- 0.433 0.169 ----- 0.679 RESID 359 (T): -3.396 0.534 -0.976 -0.560 ----- -0.144 RESID 360 (S): -2.564 -0.356 0.244 -0.564 ----- -0.056 RESID 361 (G): 4.614 ----- -1.102 0.371 ----- 1.807 RESID 362 (K): -2.382 ----- -0.197 -0.669 ----- -0.742 RESID 363 (H): -0.957 -0.505 -0.991 1.333 ----- -0.288 RESID 364 (Y): 1.106 ----- -0.124 -0.914 ----- -0.638 RESID 365 (W): -0.830 ----- -1.373 1.836 ----- 0.038 RESID 367 (V): 0.583 0.011 0.310 -0.703 ----- -0.043 RESID 368 (D): 0.027 ----- -0.013 0.872 ----- 0.660 RESID 369 (V): -2.848 ----- 0.938 -0.636 ----- 0.629 RESID 370 (S): 3.337 ----- -0.226 1.956 ----- 0.299 RESID 371 (K): -5.196 ----- 0.217 0.355 ----- -0.119 RESID 372 (K): -1.887 ----- 0.461 1.523 ----- 0.298 RESID 373 (S): 5.851 -0.154 -0.773 0.987 ----- 1.215 RESID 374 (A): -0.183 ----- -0.564 -0.622 ----- -0.261 RESID 375 (W): -6.628 ----- 2.825 0.421 ----- 0.220 RESID 376 (I): -3.234 ----- 0.584 0.806 ----- 0.119 RESID 377 (L): 1.012 ----- -0.992 1.308 ----- 0.772 RESID 378 (G): -4.779 ----- -0.618 0.458 ----- -0.363 RESID 379 (V): 9.076 -1.043 -1.230 -1.318 ----- 0.814 RESID 380 (C): -0.831 ----- -0.084 0.351 ----- 0.055 RESID 381 (A): 2.953 -0.036 0.118 1.178 ----- 1.485 RESID 382 (G): 2.847 ----- 0.588 -1.005 ----- 0.949 RESID 383 (F): -1.946 -0.417 1.237 0.228 ----- 0.043 RESID 394 (N): -2.928 -0.147 -0.013 0.114 ----- -0.631 RESID 395 (E): 1.279 ----- 0.551 -0.213 ----- -0.296 RESID 396 (N): 0.498 -0.120 -0.234 -1.085 ----- 0.567 RESID 397 (Y): -3.497 0.709 -1.532 -2.740 ----- -1.067 RESID 398 (Q): -5.976 ----- 0.995 0.476 ----- -2.254 RESID 400 (K): 5.264 0.087 0.177 0.280 ----- 2.742 RESID 401 (Y): 3.567 -0.889 0.329 -2.380 ----- 0.152 RESID 402 (G): 0.733 ----- -0.715 1.227 ----- 0.970 RESID 403 (Y): -2.805 ----- -1.822 0.830 ----- -0.461 RESID 404 (W): -1.545 ----- 0.694 1.929 ----- -0.647 RESID 405 (V): -0.533 ----- 0.379 -1.229 ----- 2.073 RESID 406 (I): -4.338 ----- 0.042 0.396 ----- -0.236 RESID 407 (G): -2.991 ----- -1.545 2.063 ----- 0.214 RESID 408 (L): -1.277 ----- 2.294 -0.172 ----- 0.488 RESID 409 (Q): -0.607 -0.488 -2.178 -0.324 ----- -0.076 RESID 410 (E): -3.432 ----- 0.448 -0.387 ----- -0.304 RESID 414 (Y): 4.701 -0.184 0.601 -0.613 ----- 0.650 RESID 415 (S): 2.687 -0.065 -1.170 -0.603 ----- 0.049 RESID 416 (V): -1.987 ----- -1.159 0.341 ----- -0.014 RESID 417 (F): -2.077 -0.372 0.102 -0.851 ----- -1.265 RESID 418 (Q): 1.701 -0.629 0.977 -0.251 ----- 0.973 RESID 419 (D): -0.375 0.272 1.517 -0.437 ----- -0.078 RESID 420 (G): -1.705 ----- 1.039 0.934 ----- -0.900 RESID 421 (S): 0.899 ----- -0.314 0.074 ----- -0.470 RESID 426 (F): 0.215 -0.066 -1.517 -0.973 ----- 0.154 RESID 427 (A): 3.334 -0.631 -0.482 -0.529 ----- -0.197 RESID 429 (F): 0.881 0.052 -1.484 -0.214 ----- -0.096 RESID 430 (I): 2.891 0.298 0.009 -1.795 ----- 0.406 RESID 431 (V): 3.124 -0.069 -0.190 0.065 ----- 0.176 RESID 434 (S): 3.072 ----- 0.482 ----- ----- -0.050 RESID 438 (C): -0.749 ----- 0.272 -1.106 ----- -0.014 RESID 440 (D): 2.627 -0.226 -0.389 0.446 ----- -0.100 RESID 441 (R): -2.378 -0.581 0.493 -1.373 ----- -0.417 RESID 442 (V): -2.575 ----- -0.146 -0.038 ----- -0.107 RESID 443 (G): -0.097 ----- -0.897 1.277 ----- 0.189 RESID 444 (V): 0.869 -0.448 -1.736 0.347 ----- 0.110 RESID 445 (F): -6.796 -0.845 1.308 -1.681 ----- -0.189 RESID 446 (V): 3.256 -0.409 -1.510 -0.934 ----- 0.304 RESID 447 (D): -3.448 -0.258 -0.004 0.478 ----- -0.801 RESID 448 (Y): -1.368 -0.309 1.100 -0.988 ----- 0.701 RESID 449 (E): -0.006 -0.035 0.462 1.350 ----- -0.769 RESID 450 (A): 0.162 -0.174 -0.331 -0.579 ----- -0.674 RESID 451 (C): -2.948 ----- 0.256 -0.532 ----- -0.487 RESID 452 (T): -3.397 ----- 0.219 -1.220 ----- 0.208 RESID 453 (V): -5.765 ----- -0.336 0.544 ----- -0.649 RESID 454 (S): -1.031 ----- -2.081 0.154 ----- 0.167 RESID 455 (F): -2.678 ----- 0.600 -0.842 ----- -0.754 RESID 456 (F): -0.151 ----- -0.398 0.337 ----- 0.703 RESID 457 (N): -1.907 -0.523 -0.896 1.069 ----- 0.725 RESID 458 (I): 0.201 ----- -0.910 -0.976 ----- -0.255 RESID 459 (T): 2.348 -0.046 -1.380 -0.400 ----- -0.364 RESID 460 (N): 0.246 -0.133 -0.408 -1.466 ----- -1.410 RESID 461 (H): -5.567 -0.099 -0.783 -0.405 ----- -0.436 RESID 462 (G): -0.370 ----- -0.860 1.953 ----- -0.096 RESID 463 (F): 1.420 -0.115 0.058 -0.378 ----- -0.451 RESID 464 (L): 0.684 ----- 0.478 -0.070 ----- -0.122 RESID 465 (I): 0.248 ----- 0.275 -0.471 ----- 0.369 RESID 466 (Y): -2.674 -0.562 -1.731 1.917 ----- -0.319 RESID 467 (K): 3.777 ----- 0.895 -0.753 ----- -0.259 RESID 468 (F): -0.189 -0.134 0.674 -0.374 ----- 0.168 RESID 469 (S): -1.506 0.024 -1.134 -0.980 ----- -0.042 RESID 470 (Q): -1.458 -0.149 1.334 -0.200 ----- 0.735 RESID 471 (C): -2.569 ----- 0.883 1.134 ----- 0.249 RESID 472 (S): -2.306 -0.234 0.586 -2.227 ----- -0.488 RESID 473 (F): -1.264 0.299 -0.643 -2.310 ----- -0.759 RESID 477 (V): -7.872 ----- -0.774 -1.477 ----- 0.158 RESID 478 (F): -4.146 ----- ----- 0.607 ----- -0.799 RESID 480 (Y): -4.626 0.028 0.252 -0.088 ----- 0.013 RESID 481 (L): 1.650 -0.241 -0.384 1.416 ----- 0.363 RESID 482 (N): -5.058 ----- ----- -1.062 ----- -0.135 RESID 487 (T): -1.042 -0.024 0.112 -1.072 ----- -0.120 RESID 488 (V): 5.925 ----- 0.425 2.336 ----- 1.463 RESID 490 (M): -6.068 -0.163 -0.194 -0.532 ----- -0.159 RESID 491 (T): -1.872 -0.027 -0.310 1.046 ----- 0.005 RESID 492 (L): 5.392 -0.407 -0.389 1.445 ----- 0.830 RESID 493 (C): 1.656 0.609 0.172 -4.206 ----- -0.156 RESID 494 (S): 8.440 ----- -0.098 -0.425 ----- 0.226 DATA CS_STAT_INFO N RMS: 3.573 ppm Count: 141 Average Difference: 0.029 +/- 3.585 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 102 Average Difference: 0.131 +/- 0.429 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 139 Average Difference: 0.175 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 143 Average Difference: 0.196 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.428 ppm Count: 19 Average Difference: -0.801 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 141 Average Difference: -0.047 +/- 0.635 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 292 (E): N 122.345 122.345 122.808 -0.463 RESID 292 (E): HA 3.992 3.992 3.988 0.004 RESID 292 (E): C 178.218 178.218 177.676 0.542 RESID 292 (E): CA 58.828 58.828 59.542 -0.714 RESID 292 (E): H 8.831 8.831 8.521 0.310 RESID 293 (L): N 121.001 121.001 118.322 2.679 RESID 293 (L): C 177.175 177.175 177.620 -0.445 RESID 293 (L): CA 57.044 57.044 57.275 -0.231 RESID 293 (L): H 7.976 7.976 7.957 0.019 RESID 294 (T): N 113.069 113.069 113.962 -0.893 RESID 294 (T): HA 3.916 3.916 3.715 0.201 RESID 294 (T): C 176.200 176.200 175.386 0.814 RESID 294 (T): CA 66.164 66.164 66.383 -0.219 RESID 294 (T): H 7.535 7.535 7.488 0.047 RESID 295 (D): N 119.926 119.926 119.773 0.153 RESID 295 (D): HA 4.085 4.085 4.355 -0.270 RESID 295 (D): C 177.314 177.314 177.999 -0.685 RESID 295 (D): CA 56.808 56.808 56.319 0.489 RESID 295 (D): H 7.530 7.530 7.980 -0.450 RESID 296 (A): N 121.726 121.726 122.357 -0.631 RESID 296 (A): HA 4.109 4.109 3.447 0.662 RESID 296 (A): C 178.659 178.659 179.116 -0.457 RESID 296 (A): CA 54.655 54.655 53.858 0.796 RESID 296 (A): H 7.227 7.227 6.991 0.236 RESID 297 (R): N 112.468 112.468 116.476 -4.008 RESID 297 (R): C 178.033 178.033 177.955 0.078 RESID 297 (R): CA 58.424 58.424 57.880 0.544 RESID 297 (R): H 7.370 7.370 7.326 0.044 RESID 298 (R): N 118.926 118.926 118.558 0.368 RESID 298 (R): HA 3.832 3.832 3.907 -0.075 RESID 298 (R): C 176.827 176.827 176.933 -0.106 RESID 298 (R): CA 58.289 58.289 58.183 0.106 RESID 298 (R): H 7.059 7.059 7.103 -0.044 RESID 299 (Y): N 118.201 118.201 116.188 2.013 RESID 299 (Y): HA 4.853 4.853 4.740 0.113 RESID 299 (Y): C 174.832 174.832 174.363 0.469 RESID 299 (Y): CA 56.943 56.943 56.130 0.813 RESID 299 (Y): H 7.800 7.800 7.440 0.360 RESID 300 (W): N 123.427 123.427 123.182 0.245 RESID 300 (W): HA 4.577 4.577 5.315 -0.738 RESID 300 (W): C 177.082 177.082 176.793 0.289 RESID 300 (W): CA 58.558 58.558 58.554 0.003 RESID 300 (W): H 7.122 7.122 7.653 -0.531 RESID 302 (D): N 122.160 122.160 123.864 -1.704 RESID 302 (D): HA 4.605 4.605 4.750 -0.145 RESID 302 (D): C 174.786 174.786 175.820 -1.034 RESID 302 (D): CA 53.005 53.005 53.978 -0.973 RESID 302 (D): H 8.496 8.496 8.589 -0.093 RESID 303 (V): N 126.934 126.934 126.005 0.929 RESID 303 (V): HA 4.096 4.096 4.186 -0.090 RESID 303 (V): C 174.670 174.670 175.626 -0.956 RESID 303 (V): CA 62.429 62.429 61.114 1.315 RESID 303 (V): H 7.877 7.877 8.160 -0.283 RESID 304 (T): N 114.829 114.829 118.804 -3.975 RESID 304 (T): HA 4.536 4.536 4.727 -0.191 RESID 304 (T): C 173.951 173.951 173.903 0.048 RESID 304 (T): CA 58.592 58.592 60.288 -1.696 RESID 304 (T): H 8.321 8.321 8.296 0.025 RESID 305 (L): N 121.392 121.392 124.968 -3.576 RESID 305 (L): HA 4.322 4.322 4.479 -0.157 RESID 305 (L): C 175.876 175.876 176.722 -0.846 RESID 305 (L): CA 54.526 54.526 54.886 -0.360 RESID 305 (L): H 8.967 8.967 8.528 0.439 RESID 306 (A): N 124.039 124.039 126.093 -2.054 RESID 306 (A): HA 4.385 4.385 4.743 -0.358 RESID 306 (A): C 177.360 177.360 176.870 0.490 RESID 306 (A): CA 50.515 50.515 50.682 -0.167 RESID 306 (A): H 8.409 8.409 8.283 0.126 RESID 307 (T): N 114.041 114.041 116.151 -2.110 RESID 307 (T): HA 4.398 4.398 4.257 0.141 RESID 307 (T): C 174.206 174.206 173.769 0.437 RESID 307 (T): CA 61.722 61.722 62.432 -0.710 RESID 307 (T): H 8.146 8.146 8.396 -0.250 RESID 308 (N): N 119.841 119.841 123.921 -4.080 RESID 308 (N): HA 4.687 4.687 4.851 -0.164 RESID 308 (N): C 174.577 174.577 174.865 -0.288 RESID 308 (N): CA 52.871 52.871 52.284 0.587 RESID 308 (N): H 8.470 8.470 8.416 0.054 RESID 327 (P): HA 4.207 4.207 4.281 -0.074 RESID 327 (P): C 176.641 176.641 177.882 -1.241 RESID 327 (P): CA 63.443 63.443 63.283 0.160 RESID 327 (P): CB 31.714 31.714 31.876 -0.162 RESID 328 (Q): N 118.424 118.424 118.239 0.185 RESID 328 (Q): HA 4.111 4.111 3.990 0.121 RESID 328 (Q): C 175.853 175.853 176.228 -0.375 RESID 328 (Q): CA 56.136 56.136 58.125 -1.989 RESID 328 (Q): CB 28.981 28.981 28.549 0.432 RESID 328 (Q): H 8.139 8.139 8.642 -0.503 RESID 329 (I): N 119.966 119.966 108.537 11.429 RESID 329 (I): HA 3.998 3.998 4.363 -0.365 RESID 329 (I): C 175.690 175.690 175.319 0.371 RESID 329 (I): CA 60.601 60.601 59.143 1.458 RESID 329 (I): CB 38.274 38.274 37.450 0.824 RESID 329 (I): H 7.688 7.688 7.342 0.346 RESID 330 (M): N 123.189 123.189 120.344 2.845 RESID 330 (M): HA 4.286 4.286 3.788 0.498 RESID 330 (M): C 175.389 175.389 174.737 0.652 RESID 330 (M): CA 55.046 55.046 56.326 -1.280 RESID 330 (M): CB 32.499 32.499 30.932 1.567 RESID 330 (M): H 8.044 8.044 7.613 0.431 RESID 331 (Y): N 121.297 121.297 111.853 9.444 RESID 331 (Y): HA 4.398 4.398 4.137 0.261 RESID 331 (Y): C 174.879 174.879 175.608 -0.729 RESID 331 (Y): CA 57.599 57.599 58.966 -1.367 RESID 331 (Y): CB 38.825 38.825 35.266 3.559 RESID 331 (Y): H 8.024 8.024 7.892 0.132 RESID 332 (Q): N 122.431 122.431 117.347 5.084 RESID 332 (Q): HA 4.148 4.148 4.275 -0.127 RESID 332 (Q): C 174.345 174.345 176.338 -1.993 RESID 332 (Q): CA 54.714 54.714 56.038 -1.323 RESID 332 (Q): CB 29.741 29.741 30.174 -0.433 RESID 332 (Q): H 7.894 7.894 7.769 0.125 RESID 333 (A): N 126.670 126.670 125.827 0.843 RESID 333 (A): HA 4.367 4.367 4.114 0.253 RESID 333 (A): C 175.459 175.459 175.498 -0.039 RESID 333 (A): CA 50.358 50.358 52.041 -1.683 RESID 333 (A): CB 17.603 17.603 18.394 -0.791 RESID 333 (A): H 8.141 8.141 7.534 0.607 RESID 334 (P): HA 4.273 4.273 4.279 -0.006 RESID 334 (P): CA 63.318 63.318 63.275 0.043 RESID 334 (P): CB 31.697 31.697 31.609 0.088 RESID 335 (G): N 109.630 109.630 106.609 3.021 RESID 335 (G): C 174.322 174.322 174.127 0.195 RESID 335 (G): CA 45.255 45.255 44.976 0.279 RESID 335 (G): H 8.478 8.478 7.852 0.626 RESID 336 (T): N 113.015 113.015 119.365 -6.350 RESID 336 (T): HA 4.210 4.210 4.594 -0.384 RESID 336 (T): C 174.067 174.067 174.020 0.047 RESID 336 (T): CA 61.547 61.547 61.149 0.398 RESID 336 (T): CB 69.516 69.516 69.269 0.247 RESID 336 (T): H 7.734 7.734 7.982 -0.248 RESID 337 (L): N 123.635 123.635 118.793 4.842 RESID 337 (L): HA 4.152 4.152 3.565 0.587 RESID 337 (L): C 176.618 176.618 177.820 -1.202 RESID 337 (L): CA 55.025 55.025 58.017 -2.992 RESID 337 (L): CB 42.098 42.098 38.587 3.511 RESID 337 (L): H 8.087 8.087 7.849 0.238 RESID 338 (F): N 120.255 120.255 117.651 2.604 RESID 338 (F): HA 4.496 4.496 4.435 0.061 RESID 338 (F): C 175.227 175.227 176.973 -1.746 RESID 338 (F): CA 57.234 57.234 59.215 -1.981 RESID 338 (F): CB 39.290 39.290 38.743 0.547 RESID 338 (F): H 8.017 8.017 6.549 1.468 RESID 339 (T): N 115.141 115.141 112.573 2.568 RESID 339 (T): HA 4.137 4.137 4.070 0.067 RESID 339 (T): C 173.255 173.255 174.599 -1.344 RESID 339 (T): CA 61.244 61.244 64.397 -3.153 RESID 339 (T): CB 69.643 69.643 67.715 1.928 RESID 339 (T): H 7.741 7.741 8.349 -0.608 RESID 340 (F): N 122.603 122.603 115.117 7.486 RESID 340 (F): HA 4.571 4.571 4.715 -0.144 RESID 340 (F): C 173.858 173.858 172.461 1.397 RESID 340 (F): CA 56.874 56.874 55.737 1.137 RESID 340 (F): CB 39.250 39.250 38.222 1.028 RESID 340 (F): H 7.996 7.996 7.267 0.729 RESID 341 (P): HA 4.278 4.278 4.204 0.074 RESID 341 (P): CA 63.297 63.297 63.263 0.035 RESID 341 (P): CB 31.190 31.190 31.963 -0.773 RESID 342 (S): N 114.918 114.918 117.814 -2.896 RESID 342 (S): HA 4.334 4.334 4.306 0.028 RESID 342 (S): C 174.508 174.508 175.501 -0.993 RESID 342 (S): CA 58.019 58.019 60.691 -2.672 RESID 342 (S): CB 63.587 63.587 63.467 0.120 RESID 342 (S): H 8.119 8.119 8.302 -0.183 RESID 343 (L): N 123.426 123.426 114.849 8.577 RESID 343 (L): HA 4.307 4.307 4.243 0.064 RESID 343 (L): C 177.314 177.314 177.646 -0.332 RESID 343 (L): CA 55.224 55.224 56.790 -1.566 RESID 343 (L): CB 41.934 41.934 41.043 0.891 RESID 343 (L): H 8.180 8.180 7.798 0.382 RESID 344 (T): N 112.921 112.921 111.253 1.668 RESID 344 (T): HA 4.144 4.144 4.309 -0.165 RESID 344 (T): C 173.928 173.928 174.185 -0.257 RESID 344 (T): CA 61.565 61.565 62.348 -0.783 RESID 344 (T): CB 69.396 69.396 69.774 -0.378 RESID 344 (T): H 7.911 7.911 7.556 0.355 RESID 345 (N): N 119.978 119.978 121.607 -1.629 RESID 345 (N): HA 4.482 4.482 4.417 0.065 RESID 345 (N): C 174.137 174.137 174.413 -0.276 RESID 345 (N): CA 52.938 52.938 54.586 -1.648 RESID 345 (N): CB 38.110 38.110 37.155 0.955 RESID 345 (N): H 8.097 8.097 8.472 -0.375 RESID 346 (F): N 120.030 120.030 120.273 -0.243 RESID 346 (F): HA 4.482 4.482 4.088 0.394 RESID 346 (F): C 174.693 174.693 173.608 1.085 RESID 346 (F): CA 57.381 57.381 58.828 -1.447 RESID 346 (F): CB 39.313 39.313 37.738 1.575 RESID 346 (F): H 7.919 7.919 8.565 -0.646 RESID 347 (N): N 125.759 125.759 119.159 6.600 RESID 347 (N): CA 57.145 57.145 52.520 4.625 RESID 347 (N): H 7.656 7.656 7.824 -0.168 RESID 353 (L): N 120.532 120.532 120.621 -0.089 RESID 353 (L): HA 4.398 4.398 5.372 -0.974 RESID 353 (L): C 178.380 178.380 177.226 1.154 RESID 353 (L): CA 51.933 51.933 52.343 -0.409 RESID 353 (L): H 8.518 8.518 8.757 -0.239 RESID 354 (G): N 102.514 102.514 106.377 -3.863 RESID 354 (G): C 172.884 172.884 174.534 -1.650 RESID 354 (G): CA 44.491 44.491 44.604 -0.113 RESID 354 (G): H 8.051 8.051 8.082 -0.031 RESID 355 (S): N 113.869 113.869 112.971 0.898 RESID 355 (S): HA 4.015 4.015 4.243 -0.228 RESID 355 (S): C 174.276 174.276 175.120 -0.844 RESID 355 (S): CA 59.770 59.770 59.396 0.374 RESID 355 (S): H 8.724 8.724 8.542 0.182 RESID 356 (Q): N 121.985 121.985 120.382 1.603 RESID 356 (Q): HA 4.474 4.474 4.615 -0.141 RESID 356 (Q): C 173.905 173.905 174.661 -0.756 RESID 356 (Q): CA 54.655 54.655 54.474 0.181 RESID 356 (Q): H 7.995 7.995 8.003 -0.008 RESID 357 (S): N 118.695 118.695 117.235 1.460 RESID 357 (S): HA 4.852 4.852 3.672 1.180 RESID 357 (S): C 173.835 173.835 173.621 0.214 RESID 357 (S): CA 56.472 56.472 56.851 -0.379 RESID 357 (S): H 8.145 8.145 8.513 -0.368 RESID 358 (I): N 123.370 123.370 121.762 1.608 RESID 358 (I): C 175.018 175.018 174.720 0.298 RESID 358 (I): CA 60.780 60.780 60.576 0.204 RESID 358 (I): H 8.813 8.813 8.130 0.683 RESID 359 (T): N 113.324 113.324 116.677 -3.353 RESID 359 (T): HA 3.967 3.967 3.401 0.566 RESID 359 (T): C 172.026 172.026 173.065 -1.039 RESID 359 (T): CA 59.366 59.366 60.091 -0.725 RESID 359 (T): H 8.250 8.250 8.405 -0.155 RESID 360 (S): N 111.494 111.494 114.675 -3.181 RESID 360 (S): HA 4.085 4.085 4.449 -0.364 RESID 360 (S): C 173.835 173.835 173.489 0.346 RESID 360 (S): CA 57.818 57.818 58.414 -0.596 RESID 360 (S): H 6.964 6.964 7.004 -0.040 RESID 361 (G): N 112.909 112.909 108.278 4.631 RESID 361 (G): C 171.400 171.400 172.560 -1.160 RESID 361 (G): CA 45.265 45.265 44.908 0.357 RESID 361 (G): H 10.408 10.408 8.573 1.835 RESID 362 (K): N 118.005 118.005 120.388 -2.383 RESID 362 (K): C 175.366 175.366 175.564 -0.198 RESID 362 (K): CA 54.621 54.621 55.291 -0.670 RESID 362 (K): H 7.310 7.310 8.054 -0.744 RESID 363 (H): N 118.405 118.405 119.364 -0.959 RESID 363 (H): HA 4.880 4.880 5.386 -0.506 RESID 363 (H): C 172.467 172.467 173.460 -0.993 RESID 363 (H): CA 56.371 56.371 55.040 1.331 RESID 363 (H): H 8.399 8.399 8.688 -0.289 RESID 364 (Y): N 125.182 125.182 124.078 1.104 RESID 364 (Y): C 172.852 172.852 172.978 -0.126 RESID 364 (Y): CA 55.361 55.361 56.276 -0.915 RESID 364 (Y): H 8.153 8.153 8.793 -0.640 RESID 365 (W): N 123.210 123.210 124.042 -0.832 RESID 365 (W): C 171.510 171.510 172.885 -1.375 RESID 365 (W): CA 57.549 57.549 55.715 1.834 RESID 365 (W): H 7.621 7.621 7.585 0.036 RESID 367 (V): N 122.416 122.416 121.847 0.569 RESID 367 (V): HA 4.756 4.756 4.744 0.012 RESID 367 (V): C 174.461 174.461 174.146 0.315 RESID 367 (V): CA 60.208 60.208 61.019 -0.811 RESID 367 (V): H 8.910 8.910 8.957 -0.047 RESID 368 (D): N 128.257 128.257 127.120 1.137 RESID 368 (D): C 175.343 175.343 175.651 -0.308 RESID 368 (D): CA 53.914 53.914 53.208 0.707 RESID 368 (D): H 9.795 9.795 9.104 0.691 RESID 369 (V): N 118.519 118.519 119.976 -1.457 RESID 369 (V): C 176.131 176.131 175.281 0.850 RESID 369 (V): CA 59.027 59.027 60.122 -1.095 RESID 369 (V): H 8.394 8.394 7.697 0.697 RESID 370 (S): N 123.584 123.584 119.551 4.033 RESID 370 (S): C 174.829 174.829 175.149 -0.320 RESID 370 (S): CA 61.285 61.285 59.085 2.200 RESID 370 (S): H 8.754 8.754 8.323 0.431 RESID 371 (K): N 115.025 115.025 121.526 -6.501 RESID 371 (K): C 175.922 175.922 176.128 -0.206 RESID 371 (K): CA 58.222 58.222 58.062 0.160 RESID 371 (K): H 8.789 8.789 8.880 -0.091 RESID 372 (K): N 117.904 117.904 119.888 -1.984 RESID 372 (K): C 177.824 177.824 177.413 0.411 RESID 372 (K): CA 57.784 57.784 56.331 1.453 RESID 372 (K): H 7.825 7.825 7.559 0.266 RESID 373 (S): N 122.569 122.569 117.211 5.358 RESID 373 (S): HA 4.348 4.348 4.471 -0.123 RESID 373 (S): C 172.270 172.270 173.035 -0.765 RESID 373 (S): CA 58.996 58.996 57.910 1.086 RESID 373 (S): H 9.839 9.839 8.644 1.195 RESID 374 (A): N 120.821 120.821 120.767 0.054 RESID 374 (A): C 174.253 174.253 174.725 -0.472 RESID 374 (A): CA 51.020 51.020 51.754 -0.734 RESID 374 (A): H 7.130 7.130 7.391 -0.261 RESID 375 (W): N 109.378 109.378 116.076 -6.698 RESID 375 (W): C 176.096 176.096 173.267 2.829 RESID 375 (W): CA 56.909 56.909 56.521 0.388 RESID 375 (W): H 7.876 7.876 7.698 0.178 RESID 376 (I): N 118.409 118.409 121.661 -3.252 RESID 376 (I): C 175.405 175.405 174.834 0.571 RESID 376 (I): CA 60.679 60.679 59.887 0.792 RESID 376 (I): H 9.270 9.270 9.169 0.101 RESID 377 (L): N 122.952 122.952 121.950 1.002 RESID 377 (L): C 174.967 174.967 175.966 -0.999 RESID 377 (L): CA 54.520 54.520 53.221 1.299 RESID 377 (L): H 9.422 9.422 8.659 0.763 RESID 378 (G): N 103.446 103.446 108.255 -4.809 RESID 378 (G): C 171.976 171.976 172.794 -0.818 RESID 378 (G): CA 47.251 47.251 46.733 0.518 RESID 378 (G): H 8.366 8.366 8.717 -0.351 RESID 379 (V): N 130.348 130.348 120.752 9.596 RESID 379 (V): HA 4.164 4.164 5.168 -1.004 RESID 379 (V): C 172.847 172.847 173.971 -1.124 RESID 379 (V): CA 60.477 60.477 61.347 -0.870 RESID 379 (V): H 9.224 9.224 8.544 0.680 RESID 380 (C): N 122.658 122.658 123.801 -1.143 RESID 380 (C): C 173.630 173.630 173.457 0.173 RESID 380 (C): CA 55.429 55.429 55.704 -0.275 RESID 380 (C): H 9.398 9.398 9.371 0.027 RESID 381 (A): N 127.998 127.998 125.238 2.760 RESID 381 (A): HA 5.049 5.049 5.078 -0.029 RESID 381 (A): C 176.479 176.479 176.283 0.196 RESID 381 (A): CA 52.400 52.400 51.249 1.151 RESID 381 (A): H 9.478 9.478 7.999 1.479 RESID 382 (G): N 108.533 108.533 105.194 3.339 RESID 382 (G): C 173.580 173.580 172.878 0.702 RESID 382 (G): CA 43.212 43.212 44.251 -1.039 RESID 382 (G): H 8.194 8.194 7.263 0.931 RESID 383 (F): N 116.476 116.476 118.198 -1.722 RESID 383 (F): HA 4.536 4.536 4.956 -0.420 RESID 383 (F): C 178.079 178.079 176.816 1.263 RESID 383 (F): CA 56.627 56.627 56.452 0.175 RESID 383 (F): H 8.290 8.290 8.253 0.037 RESID 394 (N): N 112.033 112.033 115.792 -3.759 RESID 394 (N): HA 4.715 4.715 4.894 -0.179 RESID 394 (N): C 173.835 173.835 173.748 0.087 RESID 394 (N): CA 51.929 51.929 52.079 -0.150 RESID 394 (N): H 6.912 6.912 7.610 -0.698 RESID 395 (E): N 117.585 117.585 116.394 1.191 RESID 395 (E): C 175.574 175.574 175.026 0.548 RESID 395 (E): CA 56.808 56.808 57.023 -0.215 RESID 395 (E): H 7.354 7.354 7.680 -0.326 RESID 396 (N): N 118.664 118.664 118.171 0.493 RESID 396 (N): HA 4.536 4.536 4.652 -0.116 RESID 396 (N): C 173.441 173.441 173.678 -0.237 RESID 396 (N): CA 50.448 50.448 51.535 -1.087 RESID 396 (N): H 8.082 8.082 7.518 0.564 RESID 397 (Y): N 117.301 117.301 120.803 -3.502 RESID 397 (Y): HA 4.605 4.605 3.904 0.701 RESID 397 (Y): C 173.186 173.186 174.721 -1.535 RESID 397 (Y): CA 55.530 55.530 58.276 -2.746 RESID 397 (Y): H 6.101 6.101 7.172 -1.071 RESID 398 (Q): N 114.934 114.934 120.914 -5.980 RESID 398 (Q): C 175.064 175.064 174.072 0.992 RESID 398 (Q): CA 53.241 53.241 52.767 0.474 RESID 398 (Q): H 6.115 6.115 8.374 -2.259 RESID 400 (K): N 120.723 120.723 115.161 5.562 RESID 400 (K): HA 4.068 4.068 4.038 0.030 RESID 400 (K): C 177.244 177.244 177.269 -0.025 RESID 400 (K): CA 58.289 58.289 58.128 0.161 RESID 400 (K): H 10.775 10.775 7.988 2.787 RESID 401 (Y): N 120.182 120.182 117.655 2.527 RESID 401 (Y): HA 3.612 3.612 4.605 -0.993 RESID 401 (Y): C 175.853 175.853 174.925 0.928 RESID 401 (Y): CA 53.847 53.847 56.069 -2.222 RESID 401 (Y): H 7.647 7.647 7.559 0.088 RESID 402 (G): N 107.764 107.764 106.776 0.988 RESID 402 (G): C 171.679 171.679 172.402 -0.723 RESID 402 (G): CA 45.972 45.972 44.829 1.143 RESID 402 (G): H 8.057 8.057 7.083 0.974 RESID 403 (Y): N 115.659 115.659 118.469 -2.810 RESID 403 (Y): C 173.013 173.013 174.840 -1.827 RESID 403 (Y): CA 57.515 57.515 56.692 0.823 RESID 403 (Y): H 6.585 6.585 7.051 -0.466 RESID 404 (W): N 125.437 125.437 127.103 -1.666 RESID 404 (W): C 175.405 175.405 174.549 0.856 RESID 404 (W): CA 57.650 57.650 55.755 1.895 RESID 404 (W): H 8.420 8.420 9.092 -0.672 RESID 405 (V): N 116.317 116.317 117.652 -1.335 RESID 405 (V): C 174.368 174.368 174.113 0.255 RESID 405 (V): CA 58.525 58.525 58.832 -0.307 RESID 405 (V): H 9.825 9.825 7.819 2.006 RESID 406 (I): N 110.464 110.464 114.386 -3.922 RESID 406 (I): C 174.879 174.879 174.640 0.239 RESID 406 (I): CA 58.929 58.929 58.704 0.225 RESID 406 (I): H 8.268 8.268 8.514 -0.246 RESID 407 (G): N 105.424 105.424 108.420 -2.996 RESID 407 (G): C 169.418 169.418 170.968 -1.550 RESID 407 (G): CA 45.770 45.770 43.714 2.056 RESID 407 (G): H 9.115 9.115 8.905 0.210 RESID 408 (L): N 118.628 118.628 119.912 -1.284 RESID 408 (L): C 176.224 176.224 173.936 2.288 RESID 408 (L): CA 52.265 52.265 52.441 -0.176 RESID 408 (L): H 7.892 7.892 7.414 0.478 RESID 409 (Q): N 123.541 123.541 124.148 -0.607 RESID 409 (Q): HA 4.233 4.233 4.724 -0.491 RESID 409 (Q): C 173.000 173.000 175.168 -2.168 RESID 409 (Q): CA 54.284 54.284 54.605 -0.321 RESID 409 (Q): H 8.375 8.375 8.448 -0.073 RESID 410 (E): N 117.179 117.179 120.599 -3.420 RESID 410 (E): C 176.800 176.800 176.345 0.455 RESID 410 (E): CA 56.809 56.809 57.181 -0.372 RESID 410 (E): H 8.864 8.864 9.159 -0.295 RESID 414 (Y): N 128.783 128.783 123.373 5.410 RESID 414 (Y): HA 5.192 5.192 5.327 -0.135 RESID 414 (Y): C 176.827 176.827 176.268 0.559 RESID 414 (Y): CA 57.212 57.212 57.765 -0.553 RESID 414 (Y): H 9.145 9.145 8.506 0.639 RESID 415 (S): N 117.388 117.388 114.556 2.832 RESID 415 (S): HA 5.049 5.049 5.141 -0.092 RESID 415 (S): C 170.913 170.913 172.028 -1.115 RESID 415 (S): CA 57.482 57.482 57.909 -0.427 RESID 415 (S): H 9.192 9.192 9.127 0.065 RESID 416 (V): N 119.557 119.557 121.032 -1.475 RESID 416 (V): C 172.653 172.653 173.869 -1.216 RESID 416 (V): CA 59.703 59.703 59.822 -0.119 RESID 416 (V): H 8.761 8.761 8.754 0.007 RESID 417 (F): N 127.341 127.341 129.012 -1.671 RESID 417 (F): HA 4.267 4.267 4.609 -0.342 RESID 417 (F): C 174.925 174.925 174.777 0.148 RESID 417 (F): CA 58.458 58.458 59.387 -0.929 RESID 417 (F): H 7.150 7.150 8.412 -1.262 RESID 418 (Q): N 122.834 122.834 121.133 1.701 RESID 418 (Q): HA 4.125 4.125 4.754 -0.629 RESID 418 (Q): C 176.038 176.038 175.058 0.980 RESID 418 (Q): CA 53.679 53.679 53.928 -0.249 RESID 418 (Q): H 8.693 8.693 7.717 0.976 RESID 419 (D): N 119.994 119.994 120.368 -0.374 RESID 419 (D): HA 4.964 4.964 4.691 0.273 RESID 419 (D): C 178.218 178.218 176.699 1.519 RESID 419 (D): CA 54.991 54.991 55.427 -0.436 RESID 419 (D): H 8.425 8.425 8.502 -0.077 RESID 420 (G): N 107.499 107.499 109.118 -1.619 RESID 420 (G): C 174.415 174.415 173.184 1.231 RESID 420 (G): CA 44.735 44.735 43.820 0.915 RESID 420 (G): H 8.112 8.112 8.936 -0.824 RESID 421 (S): N 115.128 115.128 114.226 0.902 RESID 421 (S): C 176.177 176.177 176.497 -0.320 RESID 421 (S): CA 57.515 57.515 57.426 0.089 RESID 421 (S): H 8.016 8.016 8.384 -0.368 RESID 426 (F): N 115.968 115.968 116.001 -0.033 RESID 426 (F): HA 4.525 4.525 4.616 -0.091 RESID 426 (F): C 173.511 173.511 174.994 -1.483 RESID 426 (F): CA 56.707 56.707 57.419 -0.712 RESID 426 (F): H 7.817 7.817 7.779 0.038 RESID 427 (A): N 124.435 124.435 121.091 3.344 RESID 427 (A): HA 4.219 4.219 4.831 -0.612 RESID 427 (A): C 173.835 173.835 174.305 -0.470 RESID 427 (A): CA 48.933 48.933 49.447 -0.514 RESID 427 (A): H 7.451 7.451 7.640 -0.189 RESID 429 (F): N 122.819 122.819 121.930 0.889 RESID 429 (F): HA 4.795 4.795 4.733 0.062 RESID 429 (F): C 173.232 173.232 174.708 -1.476 RESID 429 (F): CA 55.556 55.556 55.762 -0.206 RESID 429 (F): H 8.009 8.009 8.099 -0.090 RESID 430 (I): N 127.916 127.916 125.010 2.906 RESID 430 (I): HA 3.992 3.992 3.686 0.306 RESID 430 (I): C 175.459 175.459 175.443 0.016 RESID 430 (I): CA 60.443 60.443 62.230 -1.787 RESID 430 (I): H 8.069 8.069 7.651 0.418 RESID 431 (V): N 131.283 131.283 128.150 3.133 RESID 431 (V): HA 4.261 4.261 4.322 -0.061 RESID 431 (V): C 173.580 173.580 173.762 -0.182 RESID 431 (V): CA 58.828 58.828 58.772 0.056 RESID 431 (V): H 8.332 8.332 8.150 0.182 RESID 434 (S): N 121.965 121.965 118.835 3.130 RESID 434 (S): C 174.529 174.529 174.090 0.439 RESID 434 (S): H 8.546 8.546 8.597 -0.051 RESID 438 (C): N 126.863 126.863 127.708 -0.845 RESID 438 (C): C 173.441 173.441 173.166 0.275 RESID 438 (C): CA 58.256 58.256 57.711 0.546 RESID 438 (C): H 8.557 8.557 8.515 0.042 RESID 440 (D): N 123.283 123.283 120.660 2.623 RESID 440 (D): HA 4.550 4.550 4.781 -0.231 RESID 440 (D): C 175.505 175.505 175.898 -0.393 RESID 440 (D): CA 55.227 55.227 54.786 0.441 RESID 440 (D): H 9.027 9.027 9.130 -0.103 RESID 441 (R): N 116.407 116.407 118.851 -2.444 RESID 441 (R): HA 4.316 4.316 4.876 -0.560 RESID 441 (R): C 173.858 173.858 173.333 0.525 RESID 441 (R): CA 54.486 54.486 55.941 -1.455 RESID 441 (R): H 6.962 6.962 7.351 -0.389 RESID 442 (V): N 123.155 123.155 125.643 -2.488 RESID 442 (V): C 174.967 174.967 175.220 -0.253 RESID 442 (V): CA 60.174 60.174 60.403 -0.229 RESID 442 (V): H 8.689 8.689 8.767 -0.078 RESID 443 (G): N 114.213 114.213 114.252 -0.039 RESID 443 (G): C 171.584 171.584 172.463 -0.879 RESID 443 (G): CA 44.827 44.827 43.775 1.052 RESID 443 (G): H 9.100 9.100 8.866 0.234 RESID 444 (V): N 126.435 126.435 125.489 0.946 RESID 444 (V): HA 4.123 4.123 4.629 -0.506 RESID 444 (V): C 171.856 171.856 173.664 -1.808 RESID 444 (V): CA 60.712 60.712 60.304 0.408 RESID 444 (V): H 8.485 8.485 8.335 0.150 RESID 445 (F): N 122.110 122.110 128.954 -6.844 RESID 445 (F): HA 4.580 4.580 5.430 -0.850 RESID 445 (F): C 174.598 174.598 173.325 1.273 RESID 445 (F): CA 53.174 53.174 54.681 -1.507 RESID 445 (F): H 8.441 8.441 8.671 -0.230 RESID 446 (V): N 130.057 130.057 127.225 2.832 RESID 446 (V): HA 4.275 4.275 4.672 -0.397 RESID 446 (V): C 172.086 172.086 173.692 -1.606 RESID 446 (V): CA 59.837 59.837 60.784 -0.947 RESID 446 (V): H 9.139 9.139 8.846 0.293 RESID 447 (D): N 124.791 124.791 127.413 -2.622 RESID 447 (D): HA 4.491 4.491 4.723 -0.232 RESID 447 (D): C 176.456 176.456 176.376 0.080 RESID 447 (D): CA 51.794 51.794 51.334 0.460 RESID 447 (D): H 7.608 7.608 8.392 -0.784 RESID 448 (Y): N 125.168 125.168 126.302 -1.134 RESID 448 (Y): HA 3.793 3.793 4.011 -0.218 RESID 448 (Y): C 177.894 177.894 176.713 1.181 RESID 448 (Y): CA 61.688 61.688 62.907 -1.219 RESID 448 (Y): H 8.778 8.778 7.898 0.880 RESID 449 (E): N 116.788 116.788 116.038 0.750 RESID 449 (E): HA 3.967 3.967 3.957 0.010 RESID 449 (E): C 178.520 178.520 178.892 -0.372 RESID 449 (E): CA 60.578 60.578 59.208 1.370 RESID 449 (E): H 8.003 8.003 8.691 -0.688 RESID 450 (A): N 119.184 119.184 119.336 -0.152 RESID 450 (A): HA 4.026 4.026 4.206 -0.180 RESID 450 (A): C 176.664 176.664 177.006 -0.342 RESID 450 (A): CA 51.895 51.895 52.549 -0.654 RESID 450 (A): H 7.695 7.695 8.407 -0.712 RESID 451 (C): N 112.485 112.485 115.648 -3.163 RESID 451 (C): C 173.047 173.047 172.763 0.284 RESID 451 (C): CA 59.063 59.063 59.638 -0.575 RESID 451 (C): H 7.880 7.880 8.437 -0.557 RESID 452 (T): N 106.985 106.985 111.701 -4.716 RESID 452 (T): C 173.335 173.335 173.032 0.303 RESID 452 (T): CA 58.727 58.727 60.323 -1.596 RESID 452 (T): H 7.623 7.623 7.454 0.169 RESID 453 (V): N 119.085 119.085 124.854 -5.769 RESID 453 (V): C 174.741 174.741 175.133 -0.392 RESID 453 (V): CA 61.756 61.756 61.183 0.573 RESID 453 (V): H 7.900 7.900 8.607 -0.707 RESID 454 (S): N 121.792 121.792 123.879 -2.087 RESID 454 (S): C 170.888 170.888 172.912 -2.024 RESID 454 (S): CA 57.482 57.482 57.248 0.234 RESID 454 (S): H 9.034 9.034 8.936 0.098 RESID 455 (F): N 117.889 117.889 120.537 -2.648 RESID 455 (F): C 175.064 175.064 174.440 0.624 RESID 455 (F): CA 55.361 55.361 56.219 -0.858 RESID 455 (F): H 8.076 8.076 8.841 -0.765 RESID 456 (F): N 121.297 121.297 121.449 -0.152 RESID 456 (F): C 175.018 175.018 175.418 -0.400 RESID 456 (F): CA 56.808 56.808 56.473 0.335 RESID 456 (F): H 10.023 10.023 9.322 0.701 RESID 457 (N): N 120.535 120.535 122.444 -1.909 RESID 457 (N): HA 4.591 4.591 5.116 -0.525 RESID 457 (N): C 175.157 175.157 176.055 -0.898 RESID 457 (N): CA 51.659 51.659 50.592 1.067 RESID 457 (N): H 9.646 9.646 8.922 0.724 RESID 458 (I): N 124.615 124.615 124.474 0.141 RESID 458 (I): C 176.548 176.548 177.309 -0.761 RESID 458 (I): CA 62.698 62.698 63.740 -1.042 RESID 458 (I): H 7.792 7.792 8.132 -0.340 RESID 459 (T): N 114.704 114.704 111.713 2.991 RESID 459 (T): HA 4.004 4.004 4.086 -0.082 RESID 459 (T): C 173.719 173.719 175.168 -1.449 RESID 459 (T): CA 64.549 64.549 64.815 -0.266 RESID 459 (T): H 7.382 7.382 7.795 -0.413 RESID 460 (N): N 119.172 119.172 119.462 -0.290 RESID 460 (N): HA 4.770 4.770 4.870 -0.100 RESID 460 (N): C 173.835 173.835 174.265 -0.430 RESID 460 (N): CA 49.674 49.674 51.262 -1.588 RESID 460 (N): H 7.079 7.079 8.473 -1.394 RESID 461 (H): N 111.334 111.334 116.902 -5.568 RESID 461 (H): HA 3.942 3.942 4.042 -0.100 RESID 461 (H): C 174.114 174.114 174.898 -0.784 RESID 461 (H): CA 57.313 57.313 57.719 -0.407 RESID 461 (H): H 7.350 7.350 7.787 -0.437 RESID 462 (G): N 105.400 105.400 105.772 -0.372 RESID 462 (G): C 173.603 173.603 174.465 -0.862 RESID 462 (G): CA 47.486 47.486 45.534 1.952 RESID 462 (G): H 7.818 7.818 7.915 -0.097 RESID 463 (F): N 120.249 120.249 118.830 1.419 RESID 463 (F): HA 4.423 4.423 4.539 -0.116 RESID 463 (F): C 176.502 176.502 176.445 0.057 RESID 463 (F): CA 57.549 57.549 57.928 -0.379 RESID 463 (F): H 7.626 7.626 8.078 -0.452 RESID 464 (L): N 125.969 125.969 125.285 0.684 RESID 464 (L): C 176.780 176.780 176.303 0.477 RESID 464 (L): CA 56.068 56.068 56.139 -0.071 RESID 464 (L): H 8.561 8.561 8.684 -0.123 RESID 465 (I): N 126.876 126.876 126.629 0.247 RESID 465 (I): C 175.528 175.528 175.253 0.275 RESID 465 (I): CA 63.169 63.169 63.641 -0.472 RESID 465 (I): H 9.330 9.330 8.962 0.368 RESID 466 (Y): N 115.047 115.047 117.722 -2.675 RESID 466 (Y): HA 4.068 4.068 4.631 -0.563 RESID 466 (Y): C 171.006 171.006 172.738 -1.732 RESID 466 (Y): CA 59.097 59.097 57.181 1.916 RESID 466 (Y): H 7.212 7.212 7.532 -0.320 RESID 467 (K): N 127.911 127.911 124.135 3.776 RESID 467 (K): C 175.273 175.273 174.379 0.894 RESID 467 (K): CA 54.520 54.520 55.275 -0.755 RESID 467 (K): H 6.811 6.811 7.071 -0.260 RESID 468 (F): N 126.383 126.383 126.954 -0.571 RESID 468 (F): HA 4.632 4.632 4.715 -0.083 RESID 468 (F): C 175.336 175.336 174.521 0.815 RESID 468 (F): CA 58.289 58.289 58.690 -0.401 RESID 468 (F): H 9.651 9.651 9.511 0.140 RESID 469 (S): N 115.506 115.506 116.367 -0.861 RESID 469 (S): HA 4.837 4.837 4.781 0.056 RESID 469 (S): C 172.861 172.861 174.886 -2.025 RESID 469 (S): CA 56.707 56.707 57.009 -0.302 RESID 469 (S): H 8.485 8.485 8.593 -0.108 RESID 470 (Q): N 117.133 117.133 118.582 -1.449 RESID 470 (Q): HA 3.629 3.629 3.829 -0.200 RESID 470 (Q): C 176.015 176.015 174.515 1.500 RESID 470 (Q): CA 56.472 56.472 56.842 -0.370 RESID 470 (Q): H 9.298 9.298 8.678 0.620 RESID 471 (C): N 116.032 116.032 118.466 -2.434 RESID 471 (C): C 175.899 175.899 175.639 0.260 RESID 471 (C): CA 60.039 60.039 57.618 2.421 RESID 471 (C): H 7.876 7.876 7.649 0.227 RESID 472 (S): N 118.074 118.074 120.608 -2.534 RESID 472 (S): HA 4.194 4.194 4.409 -0.215 RESID 472 (S): C 174.392 174.392 173.795 0.597 RESID 472 (S): CA 56.337 56.337 58.760 -2.423 RESID 472 (S): H 8.561 8.561 8.970 -0.409 RESID 473 (F): N 125.605 125.605 126.313 -0.708 RESID 473 (F): HA 4.825 4.825 4.572 0.253 RESID 473 (F): C 175.157 175.157 176.174 -1.017 RESID 473 (F): CA 52.534 52.534 54.873 -2.339 RESID 473 (F): H 7.275 7.275 8.062 -0.787 RESID 477 (V): N 111.123 111.123 118.445 -7.322 RESID 477 (V): C 173.279 173.279 173.922 -0.643 RESID 477 (V): CA 58.626 58.626 59.431 -0.805 RESID 477 (V): H 7.959 7.959 7.791 0.168 RESID 478 (F): N 114.592 114.592 119.039 -4.447 RESID 478 (F): CA 54.957 54.957 54.485 0.472 RESID 478 (F): H 8.774 8.774 9.609 -0.835 RESID 480 (Y): N 121.836 121.836 126.469 -4.633 RESID 480 (Y): HA 5.142 5.142 5.121 0.021 RESID 480 (Y): C 174.693 174.693 174.449 0.244 RESID 480 (Y): CA 57.078 57.078 57.174 -0.096 RESID 480 (Y): H 8.356 8.356 8.348 0.008 RESID 481 (L): N 129.065 129.065 127.424 1.641 RESID 481 (L): HA 4.605 4.605 4.856 -0.251 RESID 481 (L): C 174.137 174.137 174.532 -0.395 RESID 481 (L): CA 55.563 55.563 54.156 1.407 RESID 481 (L): H 8.261 8.261 7.907 0.354 RESID 482 (N): N 114.217 114.217 119.288 -5.071 RESID 482 (N): CA 49.505 49.505 50.584 -1.079 RESID 482 (N): H 8.007 8.007 8.155 -0.148 RESID 487 (T): N 121.563 121.563 122.166 -0.603 RESID 487 (T): HA 4.044 4.044 4.192 -0.148 RESID 487 (T): C 174.206 174.206 174.349 -0.143 RESID 487 (T): CA 63.203 63.203 63.267 -0.065 RESID 487 (T): H 8.265 8.265 8.440 -0.175 RESID 488 (V): N 129.507 129.507 126.111 3.396 RESID 488 (V): C 174.832 174.832 174.272 0.560 RESID 488 (V): CA 61.419 61.419 60.843 0.576 RESID 488 (V): H 8.737 8.737 7.562 1.175 RESID 490 (M): N 116.897 116.897 122.557 -5.660 RESID 490 (M): HA 5.073 5.073 5.258 -0.185 RESID 490 (M): C 175.180 175.180 175.452 -0.272 RESID 490 (M): CA 53.712 53.712 54.464 -0.751 RESID 490 (M): H 8.545 8.545 8.629 -0.084 RESID 491 (T): N 117.791 117.791 119.873 -2.082 RESID 491 (T): HA 4.977 4.977 4.998 -0.021 RESID 491 (T): C 173.981 173.981 174.248 -0.267 RESID 491 (T): CA 62.058 62.058 61.293 0.765 RESID 491 (T): H 8.312 8.312 8.253 0.059 RESID 492 (L): N 129.237 129.237 123.303 5.934 RESID 492 (L): HA 4.756 4.756 5.232 -0.476 RESID 492 (L): C 176.131 176.131 176.961 -0.830 RESID 492 (L): CA 55.294 55.294 53.570 1.724 RESID 492 (L): H 9.048 9.048 8.393 0.655 RESID 493 (C): N 122.012 122.012 121.684 0.328 RESID 493 (C): HA 4.577 4.577 4.023 0.554 RESID 493 (C): C 174.531 174.531 174.695 -0.164 RESID 493 (C): CA 58.188 58.188 62.511 -4.323 RESID 493 (C): H 8.609 8.609 8.958 -0.349 RESID 494 (S): N 120.249 120.249 111.302 8.947 RESID 494 (S): C 171.632 171.632 171.676 -0.044 RESID 494 (S): CA 56.909 56.909 57.803 -0.894 RESID 494 (S): H 8.665 8.665 8.465 0.200 N HA C CA CB H RESID 293 (L): 2.679 ----- -0.445 -0.231 ----- 0.019 RESID 294 (T): -0.893 0.201 0.814 -0.219 ----- 0.047 RESID 295 (D): 0.153 -0.270 -0.685 0.489 ----- -0.450 RESID 296 (A): -0.631 0.662 -0.457 0.796 ----- 0.236 RESID 297 (R): -4.008 ----- 0.078 0.544 ----- 0.044 RESID 298 (R): 0.368 -0.075 -0.106 0.106 ----- -0.044 RESID 299 (Y): 2.013 0.113 0.469 0.813 ----- 0.360 RESID 300 (W): 0.245 -0.738 0.289 0.003 ----- -0.531 RESID 302 (D): -1.704 -0.145 -1.034 -0.973 ----- -0.093 RESID 303 (V): 0.929 -0.090 -0.956 1.315 ----- -0.283 RESID 304 (T): -3.975 -0.191 0.048 -1.696 ----- 0.025 RESID 305 (L): -3.576 -0.157 -0.846 -0.360 ----- 0.439 RESID 306 (A): -2.054 -0.358 0.490 -0.167 ----- 0.126 RESID 307 (T): -2.110 0.141 0.437 -0.710 ----- -0.250 RESID 308 (N): -4.080 -0.164 -0.288 0.587 ----- 0.054 RESID 327 (P): ----- -0.074 -1.241 0.160 -0.162 ----- RESID 328 (Q): 0.185 0.121 -0.375 -1.989 0.432 -0.503 RESID 329 (I): 11.429 -0.365 0.371 1.458 0.824 0.346 RESID 330 (M): 2.845 0.498 0.652 -1.280 1.567 0.431 RESID 331 (Y): 9.444 0.261 -0.729 -1.367 3.559 0.132 RESID 332 (Q): 5.084 -0.127 -1.993 -1.323 -0.433 0.125 RESID 333 (A): 0.843 0.253 -0.039 -1.683 -0.791 0.607 RESID 334 (P): ----- -0.006 ----- 0.043 0.088 ----- RESID 335 (G): 3.021 ----- 0.195 0.279 ----- 0.626 RESID 336 (T): -6.350 -0.384 0.047 0.398 0.247 -0.248 RESID 337 (L): 4.842 0.587 -1.202 -2.992 3.511 0.238 RESID 338 (F): 2.604 0.061 -1.746 -1.981 0.547 1.468 RESID 339 (T): 2.568 0.067 -1.344 -3.153 1.928 -0.608 RESID 340 (F): 7.486 -0.144 1.397 1.137 1.028 0.729 RESID 341 (P): ----- 0.074 ----- 0.035 -0.773 ----- RESID 342 (S): -2.896 0.028 -0.993 -2.672 0.120 -0.183 RESID 343 (L): 8.577 0.064 -0.332 -1.566 0.891 0.382 RESID 344 (T): 1.668 -0.165 -0.257 -0.783 -0.378 0.355 RESID 345 (N): -1.629 0.065 -0.276 -1.648 0.955 -0.375 RESID 346 (F): -0.243 0.394 1.085 -1.447 1.575 -0.646 RESID 347 (N): 6.600 ----- ----- 4.625 ----- -0.168 RESID 353 (L): -0.089 -0.974 1.154 -0.409 ----- -0.239 RESID 354 (G): -3.863 ----- -1.650 -0.113 ----- -0.031 RESID 355 (S): 0.898 -0.228 -0.844 0.374 ----- 0.182 RESID 356 (Q): 1.603 -0.141 -0.756 0.181 ----- -0.008 RESID 357 (S): 1.460 1.180 0.214 -0.379 ----- -0.368 RESID 358 (I): 1.608 ----- 0.298 0.204 ----- 0.683 RESID 359 (T): -3.353 0.566 -1.039 -0.725 ----- -0.155 RESID 360 (S): -3.181 -0.364 0.346 -0.596 ----- -0.040 RESID 361 (G): 4.631 ----- -1.160 0.357 ----- 1.835 RESID 362 (K): -2.383 ----- -0.198 -0.670 ----- -0.744 RESID 363 (H): -0.959 -0.506 -0.993 1.331 ----- -0.289 RESID 364 (Y): 1.104 ----- -0.126 -0.915 ----- -0.640 RESID 365 (W): -0.832 ----- -1.375 1.834 ----- 0.036 RESID 367 (V): 0.569 0.012 0.315 -0.811 ----- -0.047 RESID 368 (D): 1.137 ----- -0.308 0.707 ----- 0.691 RESID 369 (V): -1.457 ----- 0.850 -1.095 ----- 0.697 RESID 370 (S): 4.033 ----- -0.320 2.200 ----- 0.431 RESID 371 (K): -6.501 ----- -0.206 0.160 ----- -0.091 RESID 372 (K): -1.984 ----- 0.411 1.453 ----- 0.266 RESID 373 (S): 5.358 -0.123 -0.765 1.086 ----- 1.195 RESID 374 (A): 0.054 ----- -0.472 -0.734 ----- -0.261 RESID 375 (W): -6.698 ----- 2.829 0.388 ----- 0.178 RESID 376 (I): -3.252 ----- 0.571 0.792 ----- 0.101 RESID 377 (L): 1.002 ----- -0.999 1.299 ----- 0.763 RESID 378 (G): -4.809 ----- -0.818 0.518 ----- -0.351 RESID 379 (V): 9.596 -1.004 -1.124 -0.870 ----- 0.680 RESID 380 (C): -1.143 ----- 0.173 -0.275 ----- 0.027 RESID 381 (A): 2.760 -0.029 0.196 1.151 ----- 1.479 RESID 382 (G): 3.339 ----- 0.702 -1.039 ----- 0.931 RESID 383 (F): -1.722 -0.420 1.263 0.175 ----- 0.037 RESID 394 (N): -3.759 -0.179 0.087 -0.150 ----- -0.698 RESID 395 (E): 1.191 ----- 0.548 -0.215 ----- -0.326 RESID 396 (N): 0.493 -0.116 -0.237 -1.087 ----- 0.564 RESID 397 (Y): -3.502 0.701 -1.535 -2.746 ----- -1.071 RESID 398 (Q): -5.980 ----- 0.992 0.474 ----- -2.259 RESID 400 (K): 5.562 0.030 -0.025 0.161 ----- 2.787 RESID 401 (Y): 2.527 -0.993 0.928 -2.222 ----- 0.088 RESID 402 (G): 0.988 ----- -0.723 1.143 ----- 0.974 RESID 403 (Y): -2.810 ----- -1.827 0.823 ----- -0.466 RESID 404 (W): -1.666 ----- 0.856 1.895 ----- -0.672 RESID 405 (V): -1.335 ----- 0.255 -0.307 ----- 2.006 RESID 406 (I): -3.922 ----- 0.239 0.225 ----- -0.246 RESID 407 (G): -2.996 ----- -1.550 2.056 ----- 0.210 RESID 408 (L): -1.284 ----- 2.288 -0.176 ----- 0.478 RESID 409 (Q): -0.607 -0.491 -2.168 -0.321 ----- -0.073 RESID 410 (E): -3.420 ----- 0.455 -0.372 ----- -0.295 RESID 414 (Y): 5.410 -0.135 0.559 -0.553 ----- 0.639 RESID 415 (S): 2.832 -0.092 -1.115 -0.427 ----- 0.065 RESID 416 (V): -1.475 ----- -1.216 -0.119 ----- 0.007 RESID 417 (F): -1.671 -0.342 0.148 -0.929 ----- -1.262 RESID 418 (Q): 1.701 -0.629 0.980 -0.249 ----- 0.976 RESID 419 (D): -0.374 0.273 1.519 -0.436 ----- -0.077 RESID 420 (G): -1.619 ----- 1.231 0.915 ----- -0.824 RESID 421 (S): 0.902 ----- -0.320 0.089 ----- -0.368 RESID 426 (F): -0.033 -0.091 -1.483 -0.712 ----- 0.038 RESID 427 (A): 3.344 -0.612 -0.470 -0.514 ----- -0.189 RESID 429 (F): 0.889 0.062 -1.476 -0.206 ----- -0.090 RESID 430 (I): 2.906 0.306 0.016 -1.787 ----- 0.418 RESID 431 (V): 3.133 -0.061 -0.182 0.056 ----- 0.182 RESID 434 (S): 3.130 ----- 0.439 ----- ----- -0.051 RESID 438 (C): -0.845 ----- 0.275 0.546 ----- 0.042 RESID 440 (D): 2.623 -0.231 -0.393 0.441 ----- -0.103 RESID 441 (R): -2.444 -0.560 0.525 -1.455 ----- -0.389 RESID 442 (V): -2.488 ----- -0.253 -0.229 ----- -0.078 RESID 443 (G): -0.039 ----- -0.879 1.052 ----- 0.234 RESID 444 (V): 0.946 -0.506 -1.808 0.408 ----- 0.150 RESID 445 (F): -6.844 -0.850 1.273 -1.507 ----- -0.230 RESID 446 (V): 2.832 -0.397 -1.606 -0.947 ----- 0.293 RESID 447 (D): -2.622 -0.232 0.080 0.460 ----- -0.784 RESID 448 (Y): -1.134 -0.218 1.181 -1.219 ----- 0.880 RESID 449 (E): 0.750 0.010 -0.372 1.370 ----- -0.688 RESID 450 (A): -0.152 -0.180 -0.342 -0.654 ----- -0.712 RESID 451 (C): -3.163 ----- 0.284 -0.575 ----- -0.557 RESID 452 (T): -4.716 ----- 0.303 -1.596 ----- 0.169 RESID 453 (V): -5.769 ----- -0.392 0.573 ----- -0.707 RESID 454 (S): -2.087 ----- -2.024 0.234 ----- 0.098 RESID 455 (F): -2.648 ----- 0.624 -0.858 ----- -0.765 RESID 456 (F): -0.152 ----- -0.400 0.335 ----- 0.701 RESID 457 (N): -1.909 -0.525 -0.898 1.067 ----- 0.724 RESID 458 (I): 0.141 ----- -0.761 -1.042 ----- -0.340 RESID 459 (T): 2.991 -0.082 -1.449 -0.266 ----- -0.413 RESID 460 (N): -0.290 -0.100 -0.430 -1.588 ----- -1.394 RESID 461 (H): -5.568 -0.100 -0.784 -0.407 ----- -0.437 RESID 462 (G): -0.372 ----- -0.862 1.952 ----- -0.097 RESID 463 (F): 1.419 -0.116 0.057 -0.379 ----- -0.452 RESID 464 (L): 0.684 ----- 0.477 -0.071 ----- -0.123 RESID 465 (I): 0.247 ----- 0.275 -0.472 ----- 0.368 RESID 466 (Y): -2.675 -0.563 -1.732 1.916 ----- -0.320 RESID 467 (K): 3.776 ----- 0.894 -0.755 ----- -0.260 RESID 468 (F): -0.571 -0.083 0.815 -0.401 ----- 0.140 RESID 469 (S): -0.861 0.056 -2.025 -0.302 ----- -0.108 RESID 470 (Q): -1.449 -0.200 1.500 -0.370 ----- 0.620 RESID 471 (C): -2.434 ----- 0.260 2.421 ----- 0.227 RESID 472 (S): -2.534 -0.215 0.597 -2.423 ----- -0.409 RESID 473 (F): -0.708 0.253 -1.017 -2.339 ----- -0.787 RESID 477 (V): -7.322 ----- -0.643 -0.805 ----- 0.168 RESID 478 (F): -4.447 ----- ----- 0.472 ----- -0.835 RESID 480 (Y): -4.633 0.021 0.244 -0.096 ----- 0.008 RESID 481 (L): 1.641 -0.251 -0.395 1.407 ----- 0.354 RESID 482 (N): -5.071 ----- ----- -1.079 ----- -0.148 RESID 487 (T): -0.603 -0.148 -0.143 -0.065 ----- -0.175 RESID 488 (V): 3.396 ----- 0.560 0.576 ----- 1.175 RESID 490 (M): -5.660 -0.185 -0.272 -0.751 ----- -0.084 RESID 491 (T): -2.082 -0.021 -0.267 0.765 ----- 0.059 RESID 492 (L): 5.934 -0.476 -0.830 1.724 ----- 0.655 RESID 493 (C): 0.328 0.554 -0.164 -4.323 ----- -0.349 RESID 494 (S): 8.947 ----- -0.044 -0.894 ----- 0.200 DATA CS_STAT_INFO N RMS: 3.525 ppm Count: 141 Average Difference: 0.094 +/- 3.536 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 102 Average Difference: 0.131 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 139 Average Difference: 0.187 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 143 Average Difference: 0.185 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.437 ppm Count: 19 Average Difference: -0.776 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 141 Average Difference: -0.040 +/- 0.631 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 292 (E): N 122.345 122.345 122.810 -0.465 RESID 292 (E): HA 3.992 3.992 3.988 0.004 RESID 292 (E): C 178.218 178.218 177.673 0.545 RESID 292 (E): CA 58.828 58.828 59.541 -0.713 RESID 292 (E): H 8.831 8.831 8.521 0.310 RESID 293 (L): N 121.001 121.001 118.240 2.761 RESID 293 (L): C 177.175 177.175 177.611 -0.436 RESID 293 (L): CA 57.044 57.044 57.154 -0.110 RESID 293 (L): H 7.976 7.976 7.925 0.051 RESID 294 (T): N 113.069 113.069 114.368 -1.299 RESID 294 (T): HA 3.916 3.916 3.716 0.200 RESID 294 (T): C 176.200 176.200 175.373 0.827 RESID 294 (T): CA 66.164 66.164 66.540 -0.376 RESID 294 (T): H 7.535 7.535 7.471 0.064 RESID 295 (D): N 119.926 119.926 119.985 -0.059 RESID 295 (D): HA 4.085 4.085 4.354 -0.269 RESID 295 (D): C 177.314 177.314 178.108 -0.794 RESID 295 (D): CA 56.808 56.808 56.429 0.379 RESID 295 (D): H 7.530 7.530 7.995 -0.465 RESID 296 (A): N 121.726 121.726 122.357 -0.631 RESID 296 (A): HA 4.109 4.109 3.446 0.663 RESID 296 (A): C 178.659 178.659 179.115 -0.456 RESID 296 (A): CA 54.655 54.655 53.858 0.797 RESID 296 (A): H 7.227 7.227 6.991 0.236 RESID 297 (R): N 112.468 112.468 116.476 -4.008 RESID 297 (R): C 178.033 178.033 177.955 0.078 RESID 297 (R): CA 58.424 58.424 57.879 0.545 RESID 297 (R): H 7.370 7.370 7.326 0.044 RESID 298 (R): N 118.926 118.926 118.558 0.368 RESID 298 (R): HA 3.832 3.832 3.907 -0.075 RESID 298 (R): C 176.827 176.827 176.933 -0.106 RESID 298 (R): CA 58.289 58.289 58.182 0.107 RESID 298 (R): H 7.059 7.059 7.103 -0.044 RESID 299 (Y): N 118.201 118.201 116.187 2.014 RESID 299 (Y): HA 4.853 4.853 4.739 0.114 RESID 299 (Y): C 174.832 174.832 174.362 0.470 RESID 299 (Y): CA 56.943 56.943 56.129 0.814 RESID 299 (Y): H 7.800 7.800 7.439 0.361 RESID 300 (W): N 123.427 123.427 123.356 0.071 RESID 300 (W): HA 4.577 4.577 5.301 -0.724 RESID 300 (W): C 177.082 177.082 176.847 0.235 RESID 300 (W): CA 58.558 58.558 58.344 0.214 RESID 300 (W): H 7.122 7.122 7.646 -0.524 RESID 302 (D): N 122.160 122.160 123.784 -1.624 RESID 302 (D): HA 4.605 4.605 4.746 -0.141 RESID 302 (D): C 174.786 174.786 175.761 -0.975 RESID 302 (D): CA 53.005 53.005 53.956 -0.952 RESID 302 (D): H 8.496 8.496 8.569 -0.073 RESID 303 (V): N 126.934 126.934 125.878 1.056 RESID 303 (V): HA 4.096 4.096 4.175 -0.079 RESID 303 (V): C 174.670 174.670 175.608 -0.938 RESID 303 (V): CA 62.429 62.429 61.200 1.228 RESID 303 (V): H 7.877 7.877 8.104 -0.227 RESID 304 (T): N 114.829 114.829 118.627 -3.798 RESID 304 (T): HA 4.536 4.536 4.727 -0.191 RESID 304 (T): C 173.951 173.951 174.165 -0.214 RESID 304 (T): CA 58.592 58.592 60.308 -1.716 RESID 304 (T): H 8.321 8.321 8.278 0.043 RESID 305 (L): N 121.392 121.392 125.029 -3.637 RESID 305 (L): HA 4.322 4.322 4.496 -0.174 RESID 305 (L): C 175.876 175.876 176.871 -0.995 RESID 305 (L): CA 54.526 54.526 54.812 -0.286 RESID 305 (L): H 8.967 8.967 8.503 0.464 RESID 306 (A): N 124.039 124.039 125.468 -1.429 RESID 306 (A): HA 4.385 4.385 4.792 -0.407 RESID 306 (A): C 177.360 177.360 176.505 0.855 RESID 306 (A): CA 50.515 50.515 50.630 -0.115 RESID 306 (A): H 8.409 8.409 8.227 0.182 RESID 307 (T): N 114.041 114.041 115.485 -1.444 RESID 307 (T): HA 4.398 4.398 4.242 0.156 RESID 307 (T): C 174.206 174.206 174.019 0.187 RESID 307 (T): CA 61.722 61.722 62.316 -0.594 RESID 307 (T): H 8.146 8.146 8.431 -0.285 RESID 308 (N): N 119.841 119.841 124.241 -4.400 RESID 308 (N): HA 4.687 4.687 4.805 -0.118 RESID 308 (N): C 174.577 174.577 175.193 -0.616 RESID 308 (N): CA 52.871 52.871 51.955 0.916 RESID 308 (N): H 8.470 8.470 8.432 0.038 RESID 327 (P): HA 4.207 4.207 4.407 -0.200 RESID 327 (P): C 176.641 176.641 178.075 -1.434 RESID 327 (P): CA 63.443 63.443 62.916 0.527 RESID 327 (P): CB 31.714 31.714 32.118 -0.404 RESID 328 (Q): N 118.424 118.424 118.389 0.035 RESID 328 (Q): HA 4.111 4.111 4.107 0.004 RESID 328 (Q): C 175.853 175.853 176.219 -0.366 RESID 328 (Q): CA 56.136 56.136 58.446 -2.310 RESID 328 (Q): CB 28.981 28.981 28.847 0.134 RESID 328 (Q): H 8.139 8.139 8.634 -0.495 RESID 329 (I): N 119.966 119.966 108.367 11.599 RESID 329 (I): HA 3.998 3.998 4.610 -0.612 RESID 329 (I): C 175.690 175.690 175.946 -0.256 RESID 329 (I): CA 60.601 60.601 58.886 1.715 RESID 329 (I): CB 38.274 38.274 36.922 1.352 RESID 329 (I): H 7.688 7.688 7.817 -0.129 RESID 330 (M): N 123.189 123.189 120.404 2.785 RESID 330 (M): HA 4.286 4.286 4.155 0.131 RESID 330 (M): C 175.389 175.389 175.229 0.160 RESID 330 (M): CA 55.046 55.046 56.554 -1.508 RESID 330 (M): CB 32.499 32.499 32.046 0.453 RESID 330 (M): H 8.044 8.044 8.271 -0.227 RESID 331 (Y): N 121.297 121.297 114.927 6.370 RESID 331 (Y): HA 4.398 4.398 4.162 0.236 RESID 331 (Y): C 174.879 174.879 174.483 0.396 RESID 331 (Y): CA 57.599 57.599 59.318 -1.719 RESID 331 (Y): CB 38.825 38.825 36.595 2.230 RESID 331 (Y): H 8.024 8.024 8.304 -0.280 RESID 332 (Q): N 122.431 122.431 118.000 4.431 RESID 332 (Q): HA 4.148 4.148 4.035 0.113 RESID 332 (Q): C 174.345 174.345 175.924 -1.579 RESID 332 (Q): CA 54.714 54.714 55.885 -1.171 RESID 332 (Q): CB 29.741 29.741 30.461 -0.720 RESID 332 (Q): H 7.894 7.894 7.694 0.200 RESID 333 (A): N 126.670 126.670 125.723 0.947 RESID 333 (A): HA 4.367 4.367 4.104 0.263 RESID 333 (A): C 175.459 175.459 175.867 -0.408 RESID 333 (A): CA 50.358 50.358 52.053 -1.695 RESID 333 (A): CB 17.603 17.603 18.216 -0.613 RESID 333 (A): H 8.141 8.141 7.593 0.548 RESID 334 (P): HA 4.273 4.273 4.246 0.027 RESID 334 (P): CA 63.318 63.318 62.791 0.527 RESID 334 (P): CB 31.697 31.697 30.262 1.435 RESID 335 (G): N 109.630 109.630 109.297 0.333 RESID 335 (G): C 174.322 174.322 174.964 -0.642 RESID 335 (G): CA 45.255 45.255 45.344 -0.089 RESID 335 (G): H 8.478 8.478 8.500 -0.022 RESID 336 (T): N 113.015 113.015 117.820 -4.805 RESID 336 (T): HA 4.210 4.210 4.208 0.002 RESID 336 (T): C 174.067 174.067 174.778 -0.711 RESID 336 (T): CA 61.547 61.547 64.010 -2.462 RESID 336 (T): CB 69.516 69.516 69.618 -0.102 RESID 336 (T): H 7.734 7.734 8.189 -0.455 RESID 337 (L): N 123.635 123.635 112.562 11.073 RESID 337 (L): HA 4.152 4.152 4.200 -0.048 RESID 337 (L): C 176.618 176.618 176.699 -0.081 RESID 337 (L): CA 55.025 55.025 55.645 -0.620 RESID 337 (L): CB 42.098 42.098 40.224 1.874 RESID 337 (L): H 8.087 8.087 7.415 0.672 RESID 338 (F): N 120.255 120.255 121.245 -0.990 RESID 338 (F): HA 4.496 4.496 4.318 0.178 RESID 338 (F): C 175.227 175.227 176.676 -1.449 RESID 338 (F): CA 57.234 57.234 60.897 -3.663 RESID 338 (F): CB 39.290 39.290 37.605 1.685 RESID 338 (F): H 8.017 8.017 7.920 0.097 RESID 339 (T): N 115.141 115.141 110.893 4.248 RESID 339 (T): HA 4.137 4.137 4.159 -0.022 RESID 339 (T): C 173.255 173.255 174.234 -0.979 RESID 339 (T): CA 61.244 61.244 64.330 -3.086 RESID 339 (T): CB 69.643 69.643 67.896 1.747 RESID 339 (T): H 7.741 7.741 8.204 -0.463 RESID 340 (F): N 122.603 122.603 114.114 8.489 RESID 340 (F): HA 4.571 4.571 4.721 -0.150 RESID 340 (F): C 173.858 173.858 172.551 1.307 RESID 340 (F): CA 56.874 56.874 55.111 1.763 RESID 340 (F): CB 39.250 39.250 37.726 1.524 RESID 340 (F): H 7.996 7.996 7.284 0.712 RESID 341 (P): HA 4.278 4.278 4.024 0.254 RESID 341 (P): CA 63.297 63.297 63.773 -0.475 RESID 341 (P): CB 31.190 31.190 30.744 0.446 RESID 342 (S): N 114.918 114.918 116.241 -1.323 RESID 342 (S): HA 4.334 4.334 4.469 -0.135 RESID 342 (S): C 174.508 174.508 176.324 -1.816 RESID 342 (S): CA 58.019 58.019 59.084 -1.065 RESID 342 (S): CB 63.587 63.587 63.428 0.159 RESID 342 (S): H 8.119 8.119 7.865 0.254 RESID 343 (L): N 123.426 123.426 115.556 7.870 RESID 343 (L): HA 4.307 4.307 4.186 0.121 RESID 343 (L): C 177.314 177.314 177.256 0.058 RESID 343 (L): CA 55.224 55.224 56.610 -1.386 RESID 343 (L): CB 41.934 41.934 41.782 0.152 RESID 343 (L): H 8.180 8.180 7.627 0.553 RESID 344 (T): N 112.921 112.921 110.971 1.950 RESID 344 (T): HA 4.144 4.144 4.296 -0.152 RESID 344 (T): C 173.928 173.928 174.323 -0.395 RESID 344 (T): CA 61.565 61.565 61.690 -0.125 RESID 344 (T): CB 69.396 69.396 68.742 0.654 RESID 344 (T): H 7.911 7.911 7.589 0.322 RESID 345 (N): N 119.978 119.978 120.723 -0.745 RESID 345 (N): HA 4.482 4.482 4.559 -0.077 RESID 345 (N): C 174.137 174.137 175.586 -1.449 RESID 345 (N): CA 52.938 52.938 54.994 -2.056 RESID 345 (N): CB 38.110 38.110 38.883 -0.773 RESID 345 (N): H 8.097 8.097 7.620 0.477 RESID 346 (F): N 120.030 120.030 116.212 3.818 RESID 346 (F): HA 4.482 4.482 4.218 0.264 RESID 346 (F): C 174.693 174.693 173.372 1.321 RESID 346 (F): CA 57.381 57.381 59.148 -1.768 RESID 346 (F): CB 39.313 39.313 37.703 1.609 RESID 346 (F): H 7.919 7.919 8.688 -0.769 RESID 347 (N): N 125.759 125.759 115.078 10.681 RESID 347 (N): CA 57.145 57.145 52.842 4.303 RESID 347 (N): H 7.656 7.656 8.301 -0.645 RESID 353 (L): N 120.532 120.532 120.552 -0.020 RESID 353 (L): HA 4.398 4.398 5.368 -0.970 RESID 353 (L): C 178.380 178.380 177.248 1.132 RESID 353 (L): CA 51.933 51.933 52.294 -0.361 RESID 353 (L): H 8.518 8.518 8.738 -0.220 RESID 354 (G): N 102.514 102.514 106.402 -3.888 RESID 354 (G): C 172.884 172.884 174.644 -1.760 RESID 354 (G): CA 44.491 44.491 44.651 -0.160 RESID 354 (G): H 8.051 8.051 8.079 -0.028 RESID 355 (S): N 113.869 113.869 113.187 0.682 RESID 355 (S): HA 4.015 4.015 4.221 -0.206 RESID 355 (S): C 174.276 174.276 175.100 -0.824 RESID 355 (S): CA 59.770 59.770 59.550 0.220 RESID 355 (S): H 8.724 8.724 8.542 0.182 RESID 356 (Q): N 121.985 121.985 120.520 1.465 RESID 356 (Q): HA 4.474 4.474 4.599 -0.125 RESID 356 (Q): C 173.905 173.905 174.676 -0.771 RESID 356 (Q): CA 54.655 54.655 54.546 0.109 RESID 356 (Q): H 7.995 7.995 8.017 -0.022 RESID 357 (S): N 118.695 118.695 117.350 1.345 RESID 357 (S): HA 4.852 4.852 3.662 1.190 RESID 357 (S): C 173.835 173.835 173.611 0.224 RESID 357 (S): CA 56.472 56.472 56.663 -0.191 RESID 357 (S): H 8.145 8.145 8.499 -0.354 RESID 358 (I): N 123.370 123.370 121.789 1.581 RESID 358 (I): C 175.018 175.018 174.511 0.507 RESID 358 (I): CA 60.780 60.780 60.686 0.094 RESID 358 (I): H 8.813 8.813 8.118 0.695 RESID 359 (T): N 113.324 113.324 116.533 -3.209 RESID 359 (T): HA 3.967 3.967 3.446 0.521 RESID 359 (T): C 172.026 172.026 173.021 -0.995 RESID 359 (T): CA 59.366 59.366 60.062 -0.696 RESID 359 (T): H 8.250 8.250 8.414 -0.164 RESID 360 (S): N 111.494 111.494 113.715 -2.221 RESID 360 (S): HA 4.085 4.085 4.452 -0.367 RESID 360 (S): C 173.835 173.835 173.633 0.202 RESID 360 (S): CA 57.818 57.818 58.330 -0.512 RESID 360 (S): H 6.964 6.964 7.051 -0.087 RESID 361 (G): N 112.909 112.909 108.284 4.625 RESID 361 (G): C 171.400 171.400 172.534 -1.134 RESID 361 (G): CA 45.265 45.265 44.901 0.364 RESID 361 (G): H 10.408 10.408 8.584 1.824 RESID 362 (K): N 118.005 118.005 120.387 -2.382 RESID 362 (K): C 175.366 175.366 175.563 -0.197 RESID 362 (K): CA 54.621 54.621 55.290 -0.669 RESID 362 (K): H 7.310 7.310 8.053 -0.743 RESID 363 (H): N 118.405 118.405 119.362 -0.957 RESID 363 (H): HA 4.880 4.880 5.385 -0.505 RESID 363 (H): C 172.467 172.467 173.459 -0.992 RESID 363 (H): CA 56.371 56.371 55.039 1.332 RESID 363 (H): H 8.399 8.399 8.687 -0.288 RESID 364 (Y): N 125.182 125.182 124.077 1.105 RESID 364 (Y): C 172.852 172.852 172.977 -0.125 RESID 364 (Y): CA 55.361 55.361 56.275 -0.914 RESID 364 (Y): H 8.153 8.153 8.791 -0.638 RESID 365 (W): N 123.210 123.210 124.041 -0.831 RESID 365 (W): C 171.510 171.510 172.884 -1.374 RESID 365 (W): CA 57.549 57.549 55.714 1.835 RESID 365 (W): H 7.621 7.621 7.584 0.037 RESID 367 (V): N 122.416 122.416 121.536 0.880 RESID 367 (V): HA 4.756 4.756 4.799 -0.043 RESID 367 (V): C 174.461 174.461 174.142 0.319 RESID 367 (V): CA 60.208 60.208 60.361 -0.152 RESID 367 (V): H 8.910 8.910 8.916 -0.006 RESID 368 (D): N 128.257 128.257 128.125 0.132 RESID 368 (D): C 175.343 175.343 175.600 -0.257 RESID 368 (D): CA 53.914 53.914 53.128 0.786 RESID 368 (D): H 9.795 9.795 9.145 0.650 RESID 369 (V): N 118.519 118.519 121.031 -2.512 RESID 369 (V): C 176.131 176.131 175.221 0.910 RESID 369 (V): CA 59.027 59.027 59.932 -0.905 RESID 369 (V): H 8.394 8.394 7.744 0.650 RESID 370 (S): N 123.584 123.584 120.250 3.334 RESID 370 (S): C 174.829 174.829 174.752 0.077 RESID 370 (S): CA 61.285 61.285 59.390 1.895 RESID 370 (S): H 8.754 8.754 8.458 0.296 RESID 371 (K): N 115.025 115.025 119.999 -4.974 RESID 371 (K): C 175.922 175.922 175.799 0.123 RESID 371 (K): CA 58.222 58.222 57.788 0.434 RESID 371 (K): H 8.789 8.789 8.943 -0.154 RESID 372 (K): N 117.904 117.904 119.833 -1.929 RESID 372 (K): C 177.824 177.824 177.353 0.471 RESID 372 (K): CA 57.784 57.784 56.210 1.574 RESID 372 (K): H 7.825 7.825 7.551 0.274 RESID 373 (S): N 122.569 122.569 116.857 5.712 RESID 373 (S): HA 4.348 4.348 4.488 -0.140 RESID 373 (S): C 172.270 172.270 173.029 -0.759 RESID 373 (S): CA 58.996 58.996 58.089 0.907 RESID 373 (S): H 9.839 9.839 8.646 1.193 RESID 374 (A): N 120.821 120.821 120.466 0.355 RESID 374 (A): C 174.253 174.253 174.797 -0.544 RESID 374 (A): CA 51.020 51.020 51.752 -0.732 RESID 374 (A): H 7.130 7.130 7.371 -0.241 RESID 375 (W): N 109.378 109.378 116.031 -6.653 RESID 375 (W): C 176.096 176.096 173.289 2.807 RESID 375 (W): CA 56.909 56.909 56.511 0.398 RESID 375 (W): H 7.876 7.876 7.679 0.197 RESID 376 (I): N 118.409 118.409 121.662 -3.253 RESID 376 (I): C 175.405 175.405 174.834 0.571 RESID 376 (I): CA 60.679 60.679 59.888 0.791 RESID 376 (I): H 9.270 9.270 9.169 0.101 RESID 377 (L): N 122.952 122.952 121.950 1.002 RESID 377 (L): C 174.967 174.967 175.966 -0.999 RESID 377 (L): CA 54.520 54.520 53.220 1.300 RESID 377 (L): H 9.422 9.422 8.660 0.762 RESID 378 (G): N 103.446 103.446 108.233 -4.787 RESID 378 (G): C 171.976 171.976 172.805 -0.829 RESID 378 (G): CA 47.251 47.251 46.729 0.522 RESID 378 (G): H 8.366 8.366 8.715 -0.349 RESID 379 (V): N 130.348 130.348 121.321 9.027 RESID 379 (V): HA 4.164 4.164 5.132 -0.968 RESID 379 (V): C 172.847 172.847 174.027 -1.180 RESID 379 (V): CA 60.477 60.477 61.223 -0.746 RESID 379 (V): H 9.224 9.224 8.508 0.716 RESID 380 (C): N 122.658 122.658 123.596 -0.938 RESID 380 (C): C 173.630 173.630 173.682 -0.052 RESID 380 (C): CA 55.429 55.429 55.525 -0.096 RESID 380 (C): H 9.398 9.398 9.347 0.051 RESID 381 (A): N 127.998 127.998 124.940 3.058 RESID 381 (A): HA 5.049 5.049 5.060 -0.011 RESID 381 (A): C 176.479 176.479 176.298 0.181 RESID 381 (A): CA 52.400 52.400 51.272 1.128 RESID 381 (A): H 9.478 9.478 7.994 1.484 RESID 382 (G): N 108.533 108.533 105.145 3.388 RESID 382 (G): C 173.580 173.580 172.773 0.807 RESID 382 (G): CA 43.212 43.212 44.256 -1.044 RESID 382 (G): H 8.194 8.194 7.258 0.936 RESID 383 (F): N 116.476 116.476 118.355 -1.879 RESID 383 (F): HA 4.536 4.536 4.979 -0.443 RESID 383 (F): C 178.079 178.079 176.799 1.280 RESID 383 (F): CA 56.627 56.627 56.405 0.222 RESID 383 (F): H 8.290 8.290 8.280 0.010 RESID 394 (N): N 112.033 112.033 116.079 -4.046 RESID 394 (N): HA 4.715 4.715 4.979 -0.264 RESID 394 (N): C 173.835 173.835 173.781 0.054 RESID 394 (N): CA 51.929 51.929 52.198 -0.269 RESID 394 (N): H 6.912 6.912 7.697 -0.785 RESID 395 (E): N 117.585 117.585 116.414 1.171 RESID 395 (E): C 175.574 175.574 175.050 0.524 RESID 395 (E): CA 56.808 56.808 57.046 -0.238 RESID 395 (E): H 7.354 7.354 7.715 -0.361 RESID 396 (N): N 118.664 118.664 118.195 0.469 RESID 396 (N): HA 4.536 4.536 4.671 -0.135 RESID 396 (N): C 173.441 173.441 173.690 -0.249 RESID 396 (N): CA 50.448 50.448 51.554 -1.107 RESID 396 (N): H 8.082 8.082 7.544 0.538 RESID 397 (Y): N 117.301 117.301 120.813 -3.512 RESID 397 (Y): HA 4.605 4.605 3.909 0.696 RESID 397 (Y): C 173.186 173.186 174.727 -1.541 RESID 397 (Y): CA 55.530 55.530 58.283 -2.753 RESID 397 (Y): H 6.101 6.101 7.183 -1.082 RESID 398 (Q): N 114.934 114.934 120.918 -5.984 RESID 398 (Q): C 175.064 175.064 174.075 0.989 RESID 398 (Q): CA 53.241 53.241 52.772 0.470 RESID 398 (Q): H 6.115 6.115 8.378 -2.263 RESID 400 (K): N 120.723 120.723 115.596 5.127 RESID 400 (K): HA 4.068 4.068 3.988 0.080 RESID 400 (K): C 177.244 177.244 177.124 0.120 RESID 400 (K): CA 58.289 58.289 58.068 0.221 RESID 400 (K): H 10.775 10.775 8.043 2.732 RESID 401 (Y): N 120.182 120.182 116.974 3.208 RESID 401 (Y): HA 3.612 3.612 4.516 -0.904 RESID 401 (Y): C 175.853 175.853 175.297 0.556 RESID 401 (Y): CA 53.847 53.847 56.193 -2.346 RESID 401 (Y): H 7.647 7.647 7.530 0.117 RESID 402 (G): N 107.764 107.764 106.912 0.852 RESID 402 (G): C 171.679 171.679 172.393 -0.714 RESID 402 (G): CA 45.972 45.972 44.816 1.156 RESID 402 (G): H 8.057 8.057 7.096 0.961 RESID 403 (Y): N 115.659 115.659 118.468 -2.809 RESID 403 (Y): C 173.013 173.013 174.841 -1.828 RESID 403 (Y): CA 57.515 57.515 56.692 0.823 RESID 403 (Y): H 6.585 6.585 7.052 -0.467 RESID 404 (W): N 125.437 125.437 127.054 -1.617 RESID 404 (W): C 175.405 175.405 174.598 0.807 RESID 404 (W): CA 57.650 57.650 55.867 1.783 RESID 404 (W): H 8.420 8.420 9.055 -0.635 RESID 405 (V): N 116.317 116.317 115.756 0.561 RESID 405 (V): C 174.368 174.368 174.022 0.346 RESID 405 (V): CA 58.525 58.525 59.273 -0.748 RESID 405 (V): H 9.825 9.825 7.725 2.100 RESID 406 (I): N 110.464 110.464 114.569 -4.105 RESID 406 (I): C 174.879 174.879 174.562 0.317 RESID 406 (I): CA 58.929 58.929 58.667 0.262 RESID 406 (I): H 8.268 8.268 8.523 -0.255 RESID 407 (G): N 105.424 105.424 108.423 -2.999 RESID 407 (G): C 169.418 169.418 170.972 -1.554 RESID 407 (G): CA 45.770 45.770 43.718 2.052 RESID 407 (G): H 9.115 9.115 8.908 0.207 RESID 408 (L): N 118.628 118.628 119.915 -1.287 RESID 408 (L): C 176.224 176.224 173.941 2.283 RESID 408 (L): CA 52.265 52.265 52.445 -0.180 RESID 408 (L): H 7.892 7.892 7.419 0.473 RESID 409 (Q): N 123.541 123.541 124.156 -0.615 RESID 409 (Q): HA 4.233 4.233 4.730 -0.497 RESID 409 (Q): C 173.000 173.000 175.173 -2.173 RESID 409 (Q): CA 54.284 54.284 54.611 -0.327 RESID 409 (Q): H 8.375 8.375 8.451 -0.076 RESID 410 (E): N 117.179 117.179 120.602 -3.423 RESID 410 (E): C 176.800 176.800 176.347 0.453 RESID 410 (E): CA 56.809 56.809 57.184 -0.375 RESID 410 (E): H 8.864 8.864 9.164 -0.300 RESID 414 (Y): N 128.783 128.783 123.369 5.414 RESID 414 (Y): HA 5.192 5.192 5.331 -0.139 RESID 414 (Y): C 176.827 176.827 176.280 0.547 RESID 414 (Y): CA 57.212 57.212 57.780 -0.568 RESID 414 (Y): H 9.145 9.145 8.505 0.640 RESID 415 (S): N 117.388 117.388 114.551 2.837 RESID 415 (S): HA 5.049 5.049 5.139 -0.090 RESID 415 (S): C 170.913 170.913 172.034 -1.121 RESID 415 (S): CA 57.482 57.482 57.989 -0.507 RESID 415 (S): H 9.192 9.192 9.129 0.063 RESID 416 (V): N 119.557 119.557 121.037 -1.480 RESID 416 (V): C 172.653 172.653 173.872 -1.219 RESID 416 (V): CA 59.703 59.703 59.837 -0.134 RESID 416 (V): H 8.761 8.761 8.757 0.004 RESID 417 (F): N 127.341 127.341 129.019 -1.678 RESID 417 (F): HA 4.267 4.267 4.615 -0.348 RESID 417 (F): C 174.925 174.925 174.784 0.141 RESID 417 (F): CA 58.458 58.458 59.391 -0.933 RESID 417 (F): H 7.150 7.150 8.415 -1.265 RESID 418 (Q): N 122.834 122.834 121.138 1.696 RESID 418 (Q): HA 4.125 4.125 4.757 -0.632 RESID 418 (Q): C 176.038 176.038 175.062 0.976 RESID 418 (Q): CA 53.679 53.679 53.931 -0.252 RESID 418 (Q): H 8.693 8.693 7.721 0.972 RESID 419 (D): N 119.994 119.994 120.371 -0.377 RESID 419 (D): HA 4.964 4.964 4.695 0.269 RESID 419 (D): C 178.218 178.218 176.703 1.515 RESID 419 (D): CA 54.991 54.991 55.430 -0.439 RESID 419 (D): H 8.425 8.425 8.505 -0.080 RESID 420 (G): N 107.499 107.499 109.187 -1.688 RESID 420 (G): C 174.415 174.415 173.376 1.039 RESID 420 (G): CA 44.735 44.735 43.819 0.916 RESID 420 (G): H 8.112 8.112 9.016 -0.904 RESID 421 (S): N 115.128 115.128 114.436 0.692 RESID 421 (S): C 176.177 176.177 176.229 -0.052 RESID 421 (S): CA 57.515 57.515 57.163 0.352 RESID 421 (S): H 8.016 8.016 8.494 -0.478 RESID 426 (F): N 115.968 115.968 115.760 0.208 RESID 426 (F): HA 4.525 4.525 4.607 -0.082 RESID 426 (F): C 173.511 173.511 175.033 -1.522 RESID 426 (F): CA 56.707 56.707 57.691 -0.983 RESID 426 (F): H 7.817 7.817 7.667 0.150 RESID 427 (A): N 124.435 124.435 121.104 3.331 RESID 427 (A): HA 4.219 4.219 4.848 -0.629 RESID 427 (A): C 173.835 173.835 174.316 -0.481 RESID 427 (A): CA 48.933 48.933 49.461 -0.527 RESID 427 (A): H 7.451 7.451 7.651 -0.200 RESID 429 (F): N 122.819 122.819 121.937 0.882 RESID 429 (F): HA 4.795 4.795 4.739 0.056 RESID 429 (F): C 173.232 173.232 174.714 -1.482 RESID 429 (F): CA 55.556 55.556 55.767 -0.211 RESID 429 (F): H 8.009 8.009 8.105 -0.096 RESID 430 (I): N 127.916 127.916 125.015 2.901 RESID 430 (I): HA 3.992 3.992 3.692 0.300 RESID 430 (I): C 175.459 175.459 175.449 0.010 RESID 430 (I): CA 60.443 60.443 62.237 -1.794 RESID 430 (I): H 8.069 8.069 7.658 0.411 RESID 431 (V): N 131.283 131.283 128.153 3.130 RESID 431 (V): HA 4.261 4.261 4.325 -0.064 RESID 431 (V): C 173.580 173.580 173.766 -0.186 RESID 431 (V): CA 58.828 58.828 58.783 0.045 RESID 431 (V): H 8.332 8.332 8.154 0.178 RESID 434 (S): N 121.965 121.965 118.932 3.033 RESID 434 (S): C 174.529 174.529 173.946 0.583 RESID 434 (S): H 8.546 8.546 8.579 -0.033 RESID 438 (C): N 126.863 126.863 127.587 -0.724 RESID 438 (C): C 173.441 173.441 173.268 0.173 RESID 438 (C): CA 58.256 58.256 58.505 -0.249 RESID 438 (C): H 8.557 8.557 8.538 0.019 RESID 440 (D): N 123.283 123.283 120.660 2.623 RESID 440 (D): HA 4.550 4.550 4.782 -0.232 RESID 440 (D): C 175.505 175.505 175.898 -0.393 RESID 440 (D): CA 55.227 55.227 54.786 0.441 RESID 440 (D): H 9.027 9.027 9.131 -0.104 RESID 441 (R): N 116.407 116.407 118.786 -2.379 RESID 441 (R): HA 4.316 4.316 4.902 -0.586 RESID 441 (R): C 173.858 173.858 173.369 0.489 RESID 441 (R): CA 54.486 54.486 55.864 -1.378 RESID 441 (R): H 6.962 6.962 7.383 -0.421 RESID 442 (V): N 123.155 123.155 125.742 -2.587 RESID 442 (V): C 174.967 174.967 175.109 -0.142 RESID 442 (V): CA 60.174 60.174 60.246 -0.072 RESID 442 (V): H 8.689 8.689 8.801 -0.112 RESID 443 (G): N 114.213 114.213 114.553 -0.340 RESID 443 (G): C 171.584 171.584 172.725 -1.141 RESID 443 (G): CA 44.827 44.827 43.801 1.026 RESID 443 (G): H 9.100 9.100 8.960 0.140 RESID 444 (V): N 126.435 126.435 125.165 1.270 RESID 444 (V): HA 4.123 4.123 4.614 -0.491 RESID 444 (V): C 171.856 171.856 173.586 -1.730 RESID 444 (V): CA 60.712 60.712 60.079 0.633 RESID 444 (V): H 8.485 8.485 8.392 0.093 RESID 445 (F): N 122.110 122.110 129.231 -7.121 RESID 445 (F): HA 4.580 4.580 5.382 -0.802 RESID 445 (F): C 174.598 174.598 173.246 1.352 RESID 445 (F): CA 53.174 53.174 54.735 -1.561 RESID 445 (F): H 8.441 8.441 8.675 -0.234 RESID 446 (V): N 130.057 130.057 127.222 2.835 RESID 446 (V): HA 4.275 4.275 4.671 -0.396 RESID 446 (V): C 172.086 172.086 173.692 -1.606 RESID 446 (V): CA 59.837 59.837 60.769 -0.932 RESID 446 (V): H 9.139 9.139 8.845 0.294 RESID 447 (D): N 124.791 124.791 127.418 -2.627 RESID 447 (D): HA 4.491 4.491 4.722 -0.231 RESID 447 (D): C 176.456 176.456 176.376 0.080 RESID 447 (D): CA 51.794 51.794 51.333 0.461 RESID 447 (D): H 7.608 7.608 8.391 -0.783 RESID 448 (Y): N 125.168 125.168 126.251 -1.083 RESID 448 (Y): HA 3.793 3.793 4.015 -0.222 RESID 448 (Y): C 177.894 177.894 176.905 0.989 RESID 448 (Y): CA 61.688 61.688 63.075 -1.387 RESID 448 (Y): H 8.778 8.778 7.903 0.875 RESID 449 (E): N 116.788 116.788 117.048 -0.260 RESID 449 (E): HA 3.967 3.967 3.989 -0.022 RESID 449 (E): C 178.520 178.520 177.971 0.549 RESID 449 (E): CA 60.578 60.578 59.082 1.496 RESID 449 (E): H 8.003 8.003 8.752 -0.749 RESID 450 (A): N 119.184 119.184 118.909 0.275 RESID 450 (A): HA 4.026 4.026 4.164 -0.138 RESID 450 (A): C 176.664 176.664 177.193 -0.529 RESID 450 (A): CA 51.895 51.895 52.568 -0.673 RESID 450 (A): H 7.695 7.695 8.336 -0.641 RESID 451 (C): N 112.485 112.485 115.710 -3.225 RESID 451 (C): C 173.047 173.047 172.907 0.140 RESID 451 (C): CA 59.063 59.063 59.420 -0.357 RESID 451 (C): H 7.880 7.880 8.396 -0.516 RESID 452 (T): N 106.985 106.985 110.004 -3.019 RESID 452 (T): C 173.335 173.335 172.978 0.357 RESID 452 (T): CA 58.727 58.727 60.029 -1.302 RESID 452 (T): H 7.623 7.623 7.405 0.218 RESID 453 (V): N 119.085 119.085 124.757 -5.672 RESID 453 (V): C 174.741 174.741 174.986 -0.245 RESID 453 (V): CA 61.756 61.756 60.931 0.825 RESID 453 (V): H 7.900 7.900 8.641 -0.741 RESID 454 (S): N 121.792 121.792 123.110 -1.318 RESID 454 (S): C 170.888 170.888 173.155 -2.267 RESID 454 (S): CA 57.482 57.482 56.599 0.883 RESID 454 (S): H 9.034 9.034 8.872 0.162 RESID 455 (F): N 117.889 117.889 120.630 -2.741 RESID 455 (F): C 175.064 175.064 174.397 0.667 RESID 455 (F): CA 55.361 55.361 56.450 -1.089 RESID 455 (F): H 8.076 8.076 8.816 -0.740 RESID 456 (F): N 121.297 121.297 121.450 -0.153 RESID 456 (F): C 175.018 175.018 175.418 -0.400 RESID 456 (F): CA 56.808 56.808 56.473 0.335 RESID 456 (F): H 10.023 10.023 9.323 0.700 RESID 457 (N): N 120.535 120.535 122.444 -1.909 RESID 457 (N): HA 4.591 4.591 5.116 -0.525 RESID 457 (N): C 175.157 175.157 176.055 -0.898 RESID 457 (N): CA 51.659 51.659 50.593 1.066 RESID 457 (N): H 9.646 9.646 8.923 0.723 RESID 458 (I): N 124.615 124.615 124.475 0.140 RESID 458 (I): C 176.548 176.548 177.310 -0.762 RESID 458 (I): CA 62.698 62.698 63.740 -1.042 RESID 458 (I): H 7.792 7.792 8.131 -0.339 RESID 459 (T): N 114.704 114.704 111.714 2.990 RESID 459 (T): HA 4.004 4.004 4.086 -0.082 RESID 459 (T): C 173.719 173.719 175.169 -1.450 RESID 459 (T): CA 64.549 64.549 64.820 -0.271 RESID 459 (T): H 7.382 7.382 7.794 -0.412 RESID 460 (N): N 119.172 119.172 119.461 -0.289 RESID 460 (N): HA 4.770 4.770 4.870 -0.100 RESID 460 (N): C 173.835 173.835 174.266 -0.431 RESID 460 (N): CA 49.674 49.674 51.262 -1.588 RESID 460 (N): H 7.079 7.079 8.473 -1.394 RESID 461 (H): N 111.334 111.334 116.901 -5.567 RESID 461 (H): HA 3.942 3.942 4.042 -0.100 RESID 461 (H): C 174.114 174.114 174.898 -0.784 RESID 461 (H): CA 57.313 57.313 57.720 -0.407 RESID 461 (H): H 7.350 7.350 7.787 -0.437 RESID 462 (G): N 105.400 105.400 105.772 -0.372 RESID 462 (G): C 173.603 173.603 174.465 -0.862 RESID 462 (G): CA 47.486 47.486 45.534 1.952 RESID 462 (G): H 7.818 7.818 7.915 -0.097 RESID 463 (F): N 120.249 120.249 118.830 1.419 RESID 463 (F): HA 4.423 4.423 4.539 -0.116 RESID 463 (F): C 176.502 176.502 176.445 0.057 RESID 463 (F): CA 57.549 57.549 57.928 -0.379 RESID 463 (F): H 7.626 7.626 8.079 -0.453 RESID 464 (L): N 125.969 125.969 125.286 0.683 RESID 464 (L): C 176.780 176.780 176.303 0.477 RESID 464 (L): CA 56.068 56.068 56.140 -0.072 RESID 464 (L): H 8.561 8.561 8.684 -0.123 RESID 465 (I): N 126.876 126.876 126.630 0.246 RESID 465 (I): C 175.528 175.528 175.254 0.274 RESID 465 (I): CA 63.169 63.169 63.642 -0.473 RESID 465 (I): H 9.330 9.330 8.963 0.367 RESID 466 (Y): N 115.047 115.047 117.723 -2.676 RESID 466 (Y): HA 4.068 4.068 4.631 -0.563 RESID 466 (Y): C 171.006 171.006 172.738 -1.732 RESID 466 (Y): CA 59.097 59.097 57.182 1.915 RESID 466 (Y): H 7.212 7.212 7.533 -0.321 RESID 467 (K): N 127.911 127.911 124.136 3.775 RESID 467 (K): C 175.273 175.273 174.380 0.893 RESID 467 (K): CA 54.520 54.520 55.276 -0.756 RESID 467 (K): H 6.811 6.811 7.072 -0.261 RESID 468 (F): N 126.383 126.383 126.591 -0.208 RESID 468 (F): HA 4.632 4.632 4.763 -0.131 RESID 468 (F): C 175.336 175.336 174.724 0.612 RESID 468 (F): CA 58.289 58.289 58.612 -0.323 RESID 468 (F): H 9.651 9.651 9.437 0.214 RESID 469 (S): N 115.506 115.506 117.137 -1.631 RESID 469 (S): HA 4.837 4.837 4.828 0.009 RESID 469 (S): C 172.861 172.861 174.001 -1.140 RESID 469 (S): CA 56.707 56.707 57.742 -1.035 RESID 469 (S): H 8.485 8.485 8.569 -0.084 RESID 470 (Q): N 117.133 117.133 118.425 -1.292 RESID 470 (Q): HA 3.629 3.629 3.806 -0.177 RESID 470 (Q): C 176.015 176.015 174.703 1.312 RESID 470 (Q): CA 56.472 56.472 56.688 -0.216 RESID 470 (Q): H 9.298 9.298 8.533 0.765 RESID 471 (C): N 116.032 116.032 118.373 -2.341 RESID 471 (C): C 175.899 175.899 175.473 0.426 RESID 471 (C): CA 60.039 60.039 58.608 1.431 RESID 471 (C): H 7.876 7.876 7.572 0.304 RESID 472 (S): N 118.074 118.074 120.447 -2.373 RESID 472 (S): HA 4.194 4.194 4.424 -0.230 RESID 472 (S): C 174.392 174.392 173.745 0.647 RESID 472 (S): CA 56.337 56.337 58.613 -2.276 RESID 472 (S): H 8.561 8.561 9.014 -0.453 RESID 473 (F): N 125.605 125.605 125.962 -0.357 RESID 473 (F): HA 4.825 4.825 4.457 0.368 RESID 473 (F): C 175.157 175.157 175.952 -0.795 RESID 473 (F): CA 52.534 52.534 55.167 -2.633 RESID 473 (F): H 7.275 7.275 7.907 -0.632 RESID 477 (V): N 111.123 111.123 118.931 -7.808 RESID 477 (V): C 173.279 173.279 174.061 -0.782 RESID 477 (V): CA 58.626 58.626 60.187 -1.561 RESID 477 (V): H 7.959 7.959 7.795 0.164 RESID 478 (F): N 114.592 114.592 118.696 -4.104 RESID 478 (F): CA 54.957 54.957 54.341 0.616 RESID 478 (F): H 8.774 8.774 9.572 -0.798 RESID 480 (Y): N 121.836 121.836 126.465 -4.629 RESID 480 (Y): HA 5.142 5.142 5.116 0.026 RESID 480 (Y): C 174.693 174.693 174.445 0.248 RESID 480 (Y): CA 57.078 57.078 57.170 -0.092 RESID 480 (Y): H 8.356 8.356 8.344 0.012 RESID 481 (L): N 129.065 129.065 127.420 1.645 RESID 481 (L): HA 4.605 4.605 4.853 -0.248 RESID 481 (L): C 174.137 174.137 174.527 -0.390 RESID 481 (L): CA 55.563 55.563 54.152 1.411 RESID 481 (L): H 8.261 8.261 7.901 0.360 RESID 482 (N): N 114.217 114.217 119.284 -5.067 RESID 482 (N): CA 49.505 49.505 50.579 -1.074 RESID 482 (N): H 8.007 8.007 8.152 -0.145 RESID 487 (T): N 121.563 121.563 123.821 -2.258 RESID 487 (T): HA 4.044 4.044 4.203 -0.159 RESID 487 (T): C 174.206 174.206 174.177 0.029 RESID 487 (T): CA 63.203 63.203 64.881 -1.678 RESID 487 (T): H 8.265 8.265 8.412 -0.147 RESID 488 (V): N 129.507 129.507 124.896 4.611 RESID 488 (V): C 174.832 174.832 174.150 0.682 RESID 488 (V): CA 61.419 61.419 60.781 0.638 RESID 488 (V): H 8.737 8.737 7.530 1.207 RESID 490 (M): N 116.897 116.897 123.163 -6.266 RESID 490 (M): HA 5.073 5.073 5.223 -0.150 RESID 490 (M): C 175.180 175.180 175.365 -0.185 RESID 490 (M): CA 53.712 53.712 54.454 -0.742 RESID 490 (M): H 8.545 8.545 8.647 -0.102 RESID 491 (T): N 117.791 117.791 119.640 -1.849 RESID 491 (T): HA 4.977 4.977 5.020 -0.043 RESID 491 (T): C 173.981 173.981 174.084 -0.103 RESID 491 (T): CA 62.058 62.058 61.664 0.393 RESID 491 (T): H 8.312 8.312 8.240 0.072 RESID 492 (L): N 129.237 129.237 123.355 5.882 RESID 492 (L): HA 4.756 4.756 5.168 -0.412 RESID 492 (L): C 176.131 176.131 176.903 -0.772 RESID 492 (L): CA 55.294 55.294 53.845 1.449 RESID 492 (L): H 9.048 9.048 8.145 0.903 RESID 493 (C): N 122.012 122.012 120.988 1.024 RESID 493 (C): HA 4.577 4.577 4.037 0.540 RESID 493 (C): C 174.531 174.531 174.202 0.329 RESID 493 (C): CA 58.188 58.188 62.069 -3.881 RESID 493 (C): H 8.609 8.609 8.728 -0.119 RESID 494 (S): N 120.249 120.249 111.869 8.380 RESID 494 (S): C 171.632 171.632 171.728 -0.096 RESID 494 (S): CA 56.909 56.909 57.306 -0.397 RESID 494 (S): H 8.665 8.665 8.443 0.222 N HA C CA CB H RESID 293 (L): 2.761 ----- -0.436 -0.110 ----- 0.051 RESID 294 (T): -1.299 0.200 0.827 -0.376 ----- 0.064 RESID 295 (D): -0.059 -0.269 -0.794 0.379 ----- -0.465 RESID 296 (A): -0.631 0.663 -0.456 0.797 ----- 0.236 RESID 297 (R): -4.008 ----- 0.078 0.545 ----- 0.044 RESID 298 (R): 0.368 -0.075 -0.106 0.107 ----- -0.044 RESID 299 (Y): 2.014 0.114 0.470 0.814 ----- 0.361 RESID 300 (W): 0.071 -0.724 0.235 0.214 ----- -0.524 RESID 302 (D): -1.624 -0.141 -0.975 -0.952 ----- -0.073 RESID 303 (V): 1.056 -0.079 -0.938 1.228 ----- -0.227 RESID 304 (T): -3.798 -0.191 -0.214 -1.716 ----- 0.043 RESID 305 (L): -3.637 -0.174 -0.995 -0.286 ----- 0.464 RESID 306 (A): -1.429 -0.407 0.855 -0.115 ----- 0.182 RESID 307 (T): -1.444 0.156 0.187 -0.594 ----- -0.285 RESID 308 (N): -4.400 -0.118 -0.616 0.916 ----- 0.038 RESID 327 (P): ----- -0.200 -1.434 0.527 -0.404 ----- RESID 328 (Q): 0.035 0.004 -0.366 -2.310 0.134 -0.495 RESID 329 (I): 11.599 -0.612 -0.256 1.715 1.352 -0.129 RESID 330 (M): 2.785 0.131 0.160 -1.508 0.453 -0.227 RESID 331 (Y): 6.370 0.236 0.396 -1.719 2.230 -0.280 RESID 332 (Q): 4.431 0.113 -1.579 -1.171 -0.720 0.200 RESID 333 (A): 0.947 0.263 -0.408 -1.695 -0.613 0.548 RESID 334 (P): ----- 0.027 ----- 0.527 1.435 ----- RESID 335 (G): 0.333 ----- -0.642 -0.089 ----- -0.022 RESID 336 (T): -4.805 0.002 -0.711 -2.462 -0.102 -0.455 RESID 337 (L): 11.073 -0.048 -0.081 -0.620 1.874 0.672 RESID 338 (F): -0.990 0.178 -1.449 -3.663 1.685 0.097 RESID 339 (T): 4.248 -0.022 -0.979 -3.086 1.747 -0.463 RESID 340 (F): 8.489 -0.150 1.307 1.763 1.524 0.712 RESID 341 (P): ----- 0.254 ----- -0.475 0.446 ----- RESID 342 (S): -1.323 -0.135 -1.816 -1.065 0.159 0.254 RESID 343 (L): 7.870 0.121 0.058 -1.386 0.152 0.553 RESID 344 (T): 1.950 -0.152 -0.395 -0.125 0.654 0.322 RESID 345 (N): -0.745 -0.077 -1.449 -2.056 -0.773 0.477 RESID 346 (F): 3.818 0.264 1.321 -1.768 1.609 -0.769 RESID 347 (N): 10.681 ----- ----- 4.303 ----- -0.645 RESID 353 (L): -0.020 -0.970 1.132 -0.361 ----- -0.220 RESID 354 (G): -3.888 ----- -1.760 -0.160 ----- -0.028 RESID 355 (S): 0.682 -0.206 -0.824 0.220 ----- 0.182 RESID 356 (Q): 1.465 -0.125 -0.771 0.109 ----- -0.022 RESID 357 (S): 1.345 1.190 0.224 -0.191 ----- -0.354 RESID 358 (I): 1.581 ----- 0.507 0.094 ----- 0.695 RESID 359 (T): -3.209 0.521 -0.995 -0.696 ----- -0.164 RESID 360 (S): -2.221 -0.367 0.202 -0.512 ----- -0.087 RESID 361 (G): 4.625 ----- -1.134 0.364 ----- 1.824 RESID 362 (K): -2.382 ----- -0.197 -0.669 ----- -0.743 RESID 363 (H): -0.957 -0.505 -0.992 1.332 ----- -0.288 RESID 364 (Y): 1.105 ----- -0.125 -0.914 ----- -0.638 RESID 365 (W): -0.831 ----- -1.374 1.835 ----- 0.037 RESID 367 (V): 0.880 -0.043 0.319 -0.152 ----- -0.006 RESID 368 (D): 0.132 ----- -0.257 0.786 ----- 0.650 RESID 369 (V): -2.512 ----- 0.910 -0.905 ----- 0.650 RESID 370 (S): 3.334 ----- 0.077 1.895 ----- 0.296 RESID 371 (K): -4.974 ----- 0.123 0.434 ----- -0.154 RESID 372 (K): -1.929 ----- 0.471 1.574 ----- 0.274 RESID 373 (S): 5.712 -0.140 -0.759 0.907 ----- 1.193 RESID 374 (A): 0.355 ----- -0.544 -0.732 ----- -0.241 RESID 375 (W): -6.653 ----- 2.807 0.398 ----- 0.197 RESID 376 (I): -3.253 ----- 0.571 0.791 ----- 0.101 RESID 377 (L): 1.002 ----- -0.999 1.300 ----- 0.762 RESID 378 (G): -4.787 ----- -0.829 0.522 ----- -0.349 RESID 379 (V): 9.027 -0.968 -1.180 -0.746 ----- 0.716 RESID 380 (C): -0.938 ----- -0.052 -0.096 ----- 0.051 RESID 381 (A): 3.058 -0.011 0.181 1.128 ----- 1.484 RESID 382 (G): 3.388 ----- 0.807 -1.044 ----- 0.936 RESID 383 (F): -1.879 -0.443 1.280 0.222 ----- 0.010 RESID 394 (N): -4.046 -0.264 0.054 -0.269 ----- -0.785 RESID 395 (E): 1.171 ----- 0.524 -0.238 ----- -0.361 RESID 396 (N): 0.469 -0.135 -0.249 -1.107 ----- 0.538 RESID 397 (Y): -3.512 0.696 -1.541 -2.753 ----- -1.082 RESID 398 (Q): -5.984 ----- 0.989 0.470 ----- -2.263 RESID 400 (K): 5.127 0.080 0.120 0.221 ----- 2.732 RESID 401 (Y): 3.208 -0.904 0.556 -2.346 ----- 0.117 RESID 402 (G): 0.852 ----- -0.714 1.156 ----- 0.961 RESID 403 (Y): -2.809 ----- -1.828 0.823 ----- -0.467 RESID 404 (W): -1.617 ----- 0.807 1.783 ----- -0.635 RESID 405 (V): 0.561 ----- 0.346 -0.748 ----- 2.100 RESID 406 (I): -4.105 ----- 0.317 0.262 ----- -0.255 RESID 407 (G): -2.999 ----- -1.554 2.052 ----- 0.207 RESID 408 (L): -1.287 ----- 2.283 -0.180 ----- 0.473 RESID 409 (Q): -0.615 -0.497 -2.173 -0.327 ----- -0.076 RESID 410 (E): -3.423 ----- 0.453 -0.375 ----- -0.300 RESID 414 (Y): 5.414 -0.139 0.547 -0.568 ----- 0.640 RESID 415 (S): 2.837 -0.090 -1.121 -0.507 ----- 0.063 RESID 416 (V): -1.480 ----- -1.219 -0.134 ----- 0.004 RESID 417 (F): -1.678 -0.348 0.141 -0.933 ----- -1.265 RESID 418 (Q): 1.696 -0.632 0.976 -0.252 ----- 0.972 RESID 419 (D): -0.377 0.269 1.515 -0.439 ----- -0.080 RESID 420 (G): -1.688 ----- 1.039 0.916 ----- -0.904 RESID 421 (S): 0.692 ----- -0.052 0.352 ----- -0.478 RESID 426 (F): 0.208 -0.082 -1.522 -0.983 ----- 0.150 RESID 427 (A): 3.331 -0.629 -0.481 -0.527 ----- -0.200 RESID 429 (F): 0.882 0.056 -1.482 -0.211 ----- -0.096 RESID 430 (I): 2.901 0.300 0.010 -1.794 ----- 0.411 RESID 431 (V): 3.130 -0.064 -0.186 0.045 ----- 0.178 RESID 434 (S): 3.033 ----- 0.583 ----- ----- -0.033 RESID 438 (C): -0.724 ----- 0.173 -0.249 ----- 0.019 RESID 440 (D): 2.623 -0.232 -0.393 0.441 ----- -0.104 RESID 441 (R): -2.379 -0.586 0.489 -1.378 ----- -0.421 RESID 442 (V): -2.587 ----- -0.142 -0.072 ----- -0.112 RESID 443 (G): -0.340 ----- -1.141 1.026 ----- 0.140 RESID 444 (V): 1.270 -0.491 -1.730 0.633 ----- 0.093 RESID 445 (F): -7.121 -0.802 1.352 -1.561 ----- -0.234 RESID 446 (V): 2.835 -0.396 -1.606 -0.932 ----- 0.294 RESID 447 (D): -2.627 -0.231 0.080 0.461 ----- -0.783 RESID 448 (Y): -1.083 -0.222 0.989 -1.387 ----- 0.875 RESID 449 (E): -0.260 -0.022 0.549 1.496 ----- -0.749 RESID 450 (A): 0.275 -0.138 -0.529 -0.673 ----- -0.641 RESID 451 (C): -3.225 ----- 0.140 -0.357 ----- -0.516 RESID 452 (T): -3.019 ----- 0.357 -1.302 ----- 0.218 RESID 453 (V): -5.672 ----- -0.245 0.825 ----- -0.741 RESID 454 (S): -1.318 ----- -2.267 0.883 ----- 0.162 RESID 455 (F): -2.741 ----- 0.667 -1.089 ----- -0.740 RESID 456 (F): -0.153 ----- -0.400 0.335 ----- 0.700 RESID 457 (N): -1.909 -0.525 -0.898 1.066 ----- 0.723 RESID 458 (I): 0.140 ----- -0.762 -1.042 ----- -0.339 RESID 459 (T): 2.990 -0.082 -1.450 -0.271 ----- -0.412 RESID 460 (N): -0.289 -0.100 -0.431 -1.588 ----- -1.394 RESID 461 (H): -5.567 -0.100 -0.784 -0.407 ----- -0.437 RESID 462 (G): -0.372 ----- -0.862 1.952 ----- -0.097 RESID 463 (F): 1.419 -0.116 0.057 -0.379 ----- -0.453 RESID 464 (L): 0.683 ----- 0.477 -0.072 ----- -0.123 RESID 465 (I): 0.246 ----- 0.274 -0.473 ----- 0.367 RESID 466 (Y): -2.676 -0.563 -1.732 1.915 ----- -0.321 RESID 467 (K): 3.775 ----- 0.893 -0.756 ----- -0.261 RESID 468 (F): -0.208 -0.131 0.612 -0.323 ----- 0.214 RESID 469 (S): -1.631 0.009 -1.140 -1.035 ----- -0.084 RESID 470 (Q): -1.292 -0.177 1.312 -0.216 ----- 0.765 RESID 471 (C): -2.341 ----- 0.426 1.431 ----- 0.304 RESID 472 (S): -2.373 -0.230 0.647 -2.276 ----- -0.453 RESID 473 (F): -0.357 0.368 -0.795 -2.633 ----- -0.632 RESID 477 (V): -7.808 ----- -0.782 -1.561 ----- 0.164 RESID 478 (F): -4.104 ----- ----- 0.616 ----- -0.798 RESID 480 (Y): -4.629 0.026 0.248 -0.092 ----- 0.012 RESID 481 (L): 1.645 -0.248 -0.390 1.411 ----- 0.360 RESID 482 (N): -5.067 ----- ----- -1.074 ----- -0.145 RESID 487 (T): -2.258 -0.159 0.029 -1.678 ----- -0.147 RESID 488 (V): 4.611 ----- 0.682 0.638 ----- 1.207 RESID 490 (M): -6.266 -0.150 -0.185 -0.742 ----- -0.102 RESID 491 (T): -1.849 -0.043 -0.103 0.393 ----- 0.072 RESID 492 (L): 5.882 -0.412 -0.772 1.449 ----- 0.903 RESID 493 (C): 1.024 0.540 0.329 -3.881 ----- -0.119 RESID 494 (S): 8.380 ----- -0.096 -0.397 ----- 0.222 DATA CS_STAT_INFO N RMS: 3.604 ppm Count: 141 Average Difference: -0.007 +/- 3.617 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 102 Average Difference: 0.138 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 139 Average Difference: 0.184 +/- 0.905 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 143 Average Difference: 0.203 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.164 ppm Count: 19 Average Difference: -0.676 +/- 0.974 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 141 Average Difference: -0.028 +/- 0.627 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 292 (E): N 122.345 122.345 122.524 -0.179 RESID 292 (E): HA 3.992 3.992 3.988 0.004 RESID 292 (E): C 178.218 178.218 177.459 0.759 RESID 292 (E): CA 58.828 58.828 59.491 -0.663 RESID 292 (E): H 8.831 8.831 8.575 0.256 RESID 293 (L): N 121.001 121.001 118.326 2.675 RESID 293 (L): C 177.175 177.175 177.619 -0.444 RESID 293 (L): CA 57.044 57.044 57.277 -0.233 RESID 293 (L): H 7.976 7.976 7.957 0.019 RESID 294 (T): N 113.069 113.069 113.960 -0.891 RESID 294 (T): HA 3.916 3.916 3.714 0.202 RESID 294 (T): C 176.200 176.200 175.379 0.821 RESID 294 (T): CA 66.164 66.164 66.415 -0.251 RESID 294 (T): H 7.535 7.535 7.488 0.047 RESID 295 (D): N 119.926 119.926 119.771 0.155 RESID 295 (D): HA 4.085 4.085 4.354 -0.269 RESID 295 (D): C 177.314 177.314 177.996 -0.682 RESID 295 (D): CA 56.808 56.808 56.317 0.491 RESID 295 (D): H 7.530 7.530 7.978 -0.448 RESID 296 (A): N 121.726 121.726 122.356 -0.630 RESID 296 (A): HA 4.109 4.109 3.446 0.663 RESID 296 (A): C 178.659 178.659 179.115 -0.456 RESID 296 (A): CA 54.655 54.655 53.858 0.797 RESID 296 (A): H 7.227 7.227 6.990 0.237 RESID 297 (R): N 112.468 112.468 116.475 -4.007 RESID 297 (R): C 178.033 178.033 177.954 0.079 RESID 297 (R): CA 58.424 58.424 57.879 0.545 RESID 297 (R): H 7.370 7.370 7.326 0.044 RESID 298 (R): N 118.926 118.926 118.557 0.369 RESID 298 (R): HA 3.832 3.832 3.907 -0.075 RESID 298 (R): C 176.827 176.827 176.932 -0.105 RESID 298 (R): CA 58.289 58.289 58.182 0.107 RESID 298 (R): H 7.059 7.059 7.102 -0.043 RESID 299 (Y): N 118.201 118.201 116.187 2.014 RESID 299 (Y): HA 4.853 4.853 4.739 0.114 RESID 299 (Y): C 174.832 174.832 174.362 0.470 RESID 299 (Y): CA 56.943 56.943 56.129 0.814 RESID 299 (Y): H 7.800 7.800 7.439 0.361 RESID 300 (W): N 123.427 123.427 123.312 0.115 RESID 300 (W): HA 4.577 4.577 5.296 -0.719 RESID 300 (W): C 177.082 177.082 176.922 0.160 RESID 300 (W): CA 58.558 58.558 58.384 0.174 RESID 300 (W): H 7.122 7.122 7.638 -0.516 RESID 302 (D): N 122.160 122.160 123.595 -1.435 RESID 302 (D): HA 4.605 4.605 4.715 -0.110 RESID 302 (D): C 174.786 174.786 175.849 -1.063 RESID 302 (D): CA 53.005 53.005 54.132 -1.127 RESID 302 (D): H 8.496 8.496 8.610 -0.114 RESID 303 (V): N 126.934 126.934 126.224 0.710 RESID 303 (V): HA 4.096 4.096 4.189 -0.093 RESID 303 (V): C 174.670 174.670 175.645 -0.975 RESID 303 (V): CA 62.429 62.429 61.444 0.985 RESID 303 (V): H 7.877 7.877 8.115 -0.238 RESID 304 (T): N 114.829 114.829 118.756 -3.927 RESID 304 (T): HA 4.536 4.536 4.760 -0.224 RESID 304 (T): C 173.951 173.951 174.138 -0.187 RESID 304 (T): CA 58.592 58.592 60.190 -1.598 RESID 304 (T): H 8.321 8.321 8.249 0.072 RESID 305 (L): N 121.392 121.392 125.118 -3.726 RESID 305 (L): HA 4.322 4.322 4.498 -0.176 RESID 305 (L): C 175.876 175.876 176.698 -0.822 RESID 305 (L): CA 54.526 54.526 54.882 -0.356 RESID 305 (L): H 8.967 8.967 8.503 0.464 RESID 306 (A): N 124.039 124.039 125.475 -1.436 RESID 306 (A): HA 4.385 4.385 4.797 -0.412 RESID 306 (A): C 177.360 177.360 176.517 0.843 RESID 306 (A): CA 50.515 50.515 50.637 -0.122 RESID 306 (A): H 8.409 8.409 8.233 0.176 RESID 307 (T): N 114.041 114.041 115.506 -1.465 RESID 307 (T): HA 4.398 4.398 4.257 0.141 RESID 307 (T): C 174.206 174.206 174.037 0.169 RESID 307 (T): CA 61.722 61.722 62.329 -0.607 RESID 307 (T): H 8.146 8.146 8.440 -0.294 RESID 308 (N): N 119.841 119.841 124.044 -4.203 RESID 308 (N): HA 4.687 4.687 4.831 -0.144 RESID 308 (N): C 174.577 174.577 174.952 -0.375 RESID 308 (N): CA 52.871 52.871 52.143 0.728 RESID 308 (N): H 8.470 8.470 8.444 0.026 RESID 327 (P): HA 4.207 4.207 4.685 -0.478 RESID 327 (P): C 176.641 176.641 176.213 0.428 RESID 327 (P): CA 63.443 63.443 62.970 0.473 RESID 327 (P): CB 31.714 31.714 32.690 -0.976 RESID 328 (Q): N 118.424 118.424 118.251 0.173 RESID 328 (Q): HA 4.111 4.111 4.464 -0.353 RESID 328 (Q): C 175.853 175.853 176.211 -0.358 RESID 328 (Q): CA 56.136 56.136 57.040 -0.904 RESID 328 (Q): CB 28.981 28.981 30.065 -1.084 RESID 328 (Q): H 8.139 8.139 8.528 -0.389 RESID 329 (I): N 119.966 119.966 116.589 3.377 RESID 329 (I): HA 3.998 3.998 4.467 -0.469 RESID 329 (I): C 175.690 175.690 174.176 1.514 RESID 329 (I): CA 60.601 60.601 61.333 -0.732 RESID 329 (I): CB 38.274 38.274 38.888 -0.614 RESID 329 (I): H 7.688 7.688 7.720 -0.032 RESID 330 (M): N 123.189 123.189 119.567 3.622 RESID 330 (M): HA 4.286 4.286 4.236 0.050 RESID 330 (M): C 175.389 175.389 174.972 0.417 RESID 330 (M): CA 55.046 55.046 56.729 -1.683 RESID 330 (M): CB 32.499 32.499 30.490 2.009 RESID 330 (M): H 8.044 8.044 8.069 -0.025 RESID 331 (Y): N 121.297 121.297 116.720 4.577 RESID 331 (Y): HA 4.398 4.398 4.097 0.301 RESID 331 (Y): C 174.879 174.879 174.448 0.431 RESID 331 (Y): CA 57.599 57.599 59.881 -2.282 RESID 331 (Y): CB 38.825 38.825 36.779 2.046 RESID 331 (Y): H 8.024 8.024 8.552 -0.528 RESID 332 (Q): N 122.431 122.431 115.914 6.517 RESID 332 (Q): HA 4.148 4.148 4.054 0.094 RESID 332 (Q): C 174.345 174.345 175.681 -1.336 RESID 332 (Q): CA 54.714 54.714 55.095 -0.381 RESID 332 (Q): CB 29.741 29.741 30.185 -0.444 RESID 332 (Q): H 7.894 7.894 7.420 0.474 RESID 333 (A): N 126.670 126.670 126.275 0.395 RESID 333 (A): HA 4.367 4.367 3.902 0.465 RESID 333 (A): C 175.459 175.459 175.657 -0.198 RESID 333 (A): CA 50.358 50.358 52.078 -1.720 RESID 333 (A): CB 17.603 17.603 18.213 -0.610 RESID 333 (A): H 8.141 8.141 7.530 0.611 RESID 334 (P): HA 4.273 4.273 4.295 -0.022 RESID 334 (P): CA 63.318 63.318 62.596 0.722 RESID 334 (P): CB 31.697 31.697 31.858 -0.161 RESID 335 (G): N 109.630 109.630 104.450 5.180 RESID 335 (G): C 174.322 174.322 174.432 -0.110 RESID 335 (G): CA 45.255 45.255 45.314 -0.059 RESID 335 (G): H 8.478 8.478 8.277 0.201 RESID 336 (T): N 113.015 113.015 114.560 -1.545 RESID 336 (T): HA 4.210 4.210 4.409 -0.199 RESID 336 (T): C 174.067 174.067 174.526 -0.459 RESID 336 (T): CA 61.547 61.547 60.722 0.825 RESID 336 (T): CB 69.516 69.516 69.345 0.171 RESID 336 (T): H 7.734 7.734 7.522 0.212 RESID 337 (L): N 123.635 123.635 118.295 5.340 RESID 337 (L): HA 4.152 4.152 3.451 0.701 RESID 337 (L): C 176.618 176.618 177.510 -0.892 RESID 337 (L): CA 55.025 55.025 57.662 -2.637 RESID 337 (L): CB 42.098 42.098 38.846 3.252 RESID 337 (L): H 8.087 8.087 7.691 0.396 RESID 338 (F): N 120.255 120.255 116.125 4.130 RESID 338 (F): HA 4.496 4.496 4.230 0.266 RESID 338 (F): C 175.227 175.227 176.773 -1.546 RESID 338 (F): CA 57.234 57.234 59.603 -2.369 RESID 338 (F): CB 39.290 39.290 38.124 1.166 RESID 338 (F): H 8.017 8.017 7.684 0.334 RESID 339 (T): N 115.141 115.141 111.616 3.525 RESID 339 (T): HA 4.137 4.137 3.393 0.744 RESID 339 (T): C 173.255 173.255 173.889 -0.634 RESID 339 (T): CA 61.244 61.244 64.075 -2.831 RESID 339 (T): CB 69.643 69.643 67.871 1.772 RESID 339 (T): H 7.741 7.741 7.388 0.353 RESID 340 (F): N 122.603 122.603 116.468 6.135 RESID 340 (F): HA 4.571 4.571 4.729 -0.158 RESID 340 (F): C 173.858 173.858 172.961 0.897 RESID 340 (F): CA 56.874 56.874 54.398 2.476 RESID 340 (F): CB 39.250 39.250 36.955 2.295 RESID 340 (F): H 7.996 7.996 7.981 0.015 RESID 341 (P): HA 4.278 4.278 4.489 -0.211 RESID 341 (P): CA 63.297 63.297 63.818 -0.521 RESID 341 (P): CB 31.190 31.190 31.298 -0.108 RESID 342 (S): N 114.918 114.918 117.013 -2.095 RESID 342 (S): HA 4.334 4.334 4.110 0.224 RESID 342 (S): C 174.508 174.508 174.973 -0.465 RESID 342 (S): CA 58.019 58.019 59.853 -1.834 RESID 342 (S): CB 63.587 63.587 62.672 0.915 RESID 342 (S): H 8.119 8.119 8.578 -0.459 RESID 343 (L): N 123.426 123.426 115.508 7.918 RESID 343 (L): HA 4.307 4.307 4.237 0.070 RESID 343 (L): C 177.314 177.314 177.388 -0.074 RESID 343 (L): CA 55.224 55.224 55.792 -0.569 RESID 343 (L): CB 41.934 41.934 41.103 0.830 RESID 343 (L): H 8.180 8.180 7.674 0.506 RESID 344 (T): N 112.921 112.921 110.411 2.510 RESID 344 (T): HA 4.144 4.144 4.072 0.072 RESID 344 (T): C 173.928 173.928 174.262 -0.334 RESID 344 (T): CA 61.565 61.565 62.220 -0.655 RESID 344 (T): CB 69.396 69.396 69.037 0.359 RESID 344 (T): H 7.911 7.911 7.623 0.288 RESID 345 (N): N 119.978 119.978 119.394 0.584 RESID 345 (N): HA 4.482 4.482 4.273 0.209 RESID 345 (N): C 174.137 174.137 175.409 -1.272 RESID 345 (N): CA 52.938 52.938 56.904 -3.966 RESID 345 (N): CB 38.110 38.110 37.513 0.597 RESID 345 (N): H 8.097 8.097 8.981 -0.884 RESID 346 (F): N 120.030 120.030 119.915 0.115 RESID 346 (F): HA 4.482 4.482 4.431 0.051 RESID 346 (F): C 174.693 174.693 176.093 -1.400 RESID 346 (F): CA 57.381 57.381 59.248 -1.867 RESID 346 (F): CB 39.313 39.313 39.763 -0.450 RESID 346 (F): H 7.919 7.919 8.261 -0.342 RESID 347 (N): N 125.759 125.759 116.600 9.159 RESID 347 (N): CA 57.145 57.145 52.913 4.232 RESID 347 (N): H 7.656 7.656 7.755 -0.099 RESID 353 (L): N 120.532 120.532 120.583 -0.051 RESID 353 (L): HA 4.398 4.398 5.375 -0.977 RESID 353 (L): C 178.380 178.380 177.275 1.105 RESID 353 (L): CA 51.933 51.933 52.264 -0.331 RESID 353 (L): H 8.518 8.518 8.743 -0.225 RESID 354 (G): N 102.514 102.514 106.438 -3.924 RESID 354 (G): C 172.884 172.884 174.401 -1.517 RESID 354 (G): CA 44.491 44.491 44.693 -0.202 RESID 354 (G): H 8.051 8.051 8.082 -0.031 RESID 355 (S): N 113.869 113.869 112.797 1.072 RESID 355 (S): HA 4.015 4.015 4.271 -0.256 RESID 355 (S): C 174.276 174.276 175.067 -0.791 RESID 355 (S): CA 59.770 59.770 59.684 0.086 RESID 355 (S): H 8.724 8.724 8.505 0.219 RESID 356 (Q): N 121.985 121.985 120.738 1.247 RESID 356 (Q): HA 4.474 4.474 4.637 -0.163 RESID 356 (Q): C 173.905 173.905 174.576 -0.671 RESID 356 (Q): CA 54.655 54.655 54.727 -0.072 RESID 356 (Q): H 7.995 7.995 8.072 -0.077 RESID 357 (S): N 118.695 118.695 117.197 1.498 RESID 357 (S): HA 4.852 4.852 3.693 1.159 RESID 357 (S): C 173.835 173.835 173.867 -0.032 RESID 357 (S): CA 56.472 56.472 56.608 -0.136 RESID 357 (S): H 8.145 8.145 8.443 -0.298 RESID 358 (I): N 123.370 123.370 122.107 1.263 RESID 358 (I): C 175.018 175.018 174.690 0.328 RESID 358 (I): CA 60.780 60.780 60.734 0.046 RESID 358 (I): H 8.813 8.813 8.089 0.724 RESID 359 (T): N 113.324 113.324 115.752 -2.428 RESID 359 (T): HA 3.967 3.967 3.444 0.523 RESID 359 (T): C 172.026 172.026 173.084 -1.058 RESID 359 (T): CA 59.366 59.366 60.029 -0.662 RESID 359 (T): H 8.250 8.250 8.418 -0.168 RESID 360 (S): N 111.494 111.494 113.621 -2.127 RESID 360 (S): HA 4.085 4.085 4.458 -0.373 RESID 360 (S): C 173.835 173.835 173.494 0.341 RESID 360 (S): CA 57.818 57.818 58.467 -0.649 RESID 360 (S): H 6.964 6.964 7.011 -0.047 RESID 361 (G): N 112.909 112.909 108.278 4.631 RESID 361 (G): C 171.400 171.400 172.549 -1.149 RESID 361 (G): CA 45.265 45.265 44.907 0.358 RESID 361 (G): H 10.408 10.408 8.603 1.805 RESID 362 (K): N 118.005 118.005 120.387 -2.382 RESID 362 (K): C 175.366 175.366 175.563 -0.197 RESID 362 (K): CA 54.621 54.621 55.290 -0.669 RESID 362 (K): H 7.310 7.310 8.052 -0.742 RESID 363 (H): N 118.405 118.405 119.362 -0.957 RESID 363 (H): HA 4.880 4.880 5.385 -0.505 RESID 363 (H): C 172.467 172.467 173.458 -0.991 RESID 363 (H): CA 56.371 56.371 55.038 1.333 RESID 363 (H): H 8.399 8.399 8.687 -0.288 RESID 364 (Y): N 125.182 125.182 124.076 1.106 RESID 364 (Y): C 172.852 172.852 172.976 -0.124 RESID 364 (Y): CA 55.361 55.361 56.275 -0.914 RESID 364 (Y): H 8.153 8.153 8.791 -0.638 RESID 365 (W): N 123.210 123.210 124.040 -0.830 RESID 365 (W): C 171.510 171.510 172.884 -1.374 RESID 365 (W): CA 57.549 57.549 55.714 1.835 RESID 365 (W): H 7.621 7.621 7.584 0.037 RESID 367 (V): N 122.416 122.416 121.844 0.572 RESID 367 (V): HA 4.756 4.756 4.743 0.013 RESID 367 (V): C 174.461 174.461 174.145 0.316 RESID 367 (V): CA 60.208 60.208 61.003 -0.795 RESID 367 (V): H 8.910 8.910 8.955 -0.045 RESID 368 (D): N 128.257 128.257 127.783 0.474 RESID 368 (D): C 175.343 175.343 175.453 -0.110 RESID 368 (D): CA 53.914 53.914 53.157 0.757 RESID 368 (D): H 9.795 9.795 9.122 0.673 RESID 369 (V): N 118.519 118.519 121.534 -3.015 RESID 369 (V): C 176.131 176.131 175.144 0.987 RESID 369 (V): CA 59.027 59.027 60.486 -1.459 RESID 369 (V): H 8.394 8.394 7.782 0.612 RESID 370 (S): N 123.584 123.584 120.073 3.511 RESID 370 (S): C 174.829 174.829 175.030 -0.201 RESID 370 (S): CA 61.285 61.285 59.746 1.539 RESID 370 (S): H 8.754 8.754 8.271 0.483 RESID 371 (K): N 115.025 115.025 121.075 -6.050 RESID 371 (K): C 175.922 175.922 176.231 -0.309 RESID 371 (K): CA 58.222 58.222 57.965 0.257 RESID 371 (K): H 8.789 8.789 8.885 -0.096 RESID 372 (K): N 117.904 117.904 119.820 -1.916 RESID 372 (K): C 177.824 177.824 177.450 0.374 RESID 372 (K): CA 57.784 57.784 56.354 1.430 RESID 372 (K): H 7.825 7.825 7.529 0.296 RESID 373 (S): N 122.569 122.569 116.865 5.704 RESID 373 (S): HA 4.348 4.348 4.494 -0.146 RESID 373 (S): C 172.270 172.270 173.038 -0.768 RESID 373 (S): CA 58.996 58.996 57.907 1.089 RESID 373 (S): H 9.839 9.839 8.631 1.208 RESID 374 (A): N 120.821 120.821 121.386 -0.565 RESID 374 (A): C 174.253 174.253 174.823 -0.570 RESID 374 (A): CA 51.020 51.020 51.628 -0.608 RESID 374 (A): H 7.130 7.130 7.438 -0.308 RESID 375 (W): N 109.378 109.378 116.071 -6.693 RESID 375 (W): C 176.096 176.096 173.261 2.835 RESID 375 (W): CA 56.909 56.909 56.517 0.392 RESID 375 (W): H 7.876 7.876 7.695 0.181 RESID 376 (I): N 118.409 118.409 121.657 -3.248 RESID 376 (I): C 175.405 175.405 174.830 0.575 RESID 376 (I): CA 60.679 60.679 59.884 0.795 RESID 376 (I): H 9.270 9.270 9.165 0.105 RESID 377 (L): N 122.952 122.952 121.947 1.005 RESID 377 (L): C 174.967 174.967 175.963 -0.996 RESID 377 (L): CA 54.520 54.520 53.218 1.302 RESID 377 (L): H 9.422 9.422 8.656 0.766 RESID 378 (G): N 103.446 103.446 107.846 -4.400 RESID 378 (G): C 171.976 171.976 172.921 -0.945 RESID 378 (G): CA 47.251 47.251 46.678 0.573 RESID 378 (G): H 8.366 8.366 8.733 -0.367 RESID 379 (V): N 130.348 130.348 121.470 8.878 RESID 379 (V): HA 4.164 4.164 5.178 -1.014 RESID 379 (V): C 172.847 172.847 174.010 -1.163 RESID 379 (V): CA 60.477 60.477 61.065 -0.588 RESID 379 (V): H 9.224 9.224 8.519 0.705 RESID 380 (C): N 122.658 122.658 123.392 -0.734 RESID 380 (C): C 173.630 173.630 173.675 -0.045 RESID 380 (C): CA 55.429 55.429 55.666 -0.237 RESID 380 (C): H 9.398 9.398 9.381 0.017 RESID 381 (A): N 127.998 127.998 125.221 2.777 RESID 381 (A): HA 5.049 5.049 5.108 -0.059 RESID 381 (A): C 176.479 176.479 176.394 0.085 RESID 381 (A): CA 52.400 52.400 51.180 1.220 RESID 381 (A): H 9.478 9.478 7.997 1.481 RESID 382 (G): N 108.533 108.533 105.681 2.852 RESID 382 (G): C 173.580 173.580 172.993 0.587 RESID 382 (G): CA 43.212 43.212 44.217 -1.005 RESID 382 (G): H 8.194 8.194 7.247 0.947 RESID 383 (F): N 116.476 116.476 118.422 -1.946 RESID 383 (F): HA 4.536 4.536 4.959 -0.423 RESID 383 (F): C 178.079 178.079 176.842 1.237 RESID 383 (F): CA 56.627 56.627 56.402 0.225 RESID 383 (F): H 8.290 8.290 8.246 0.044 RESID 394 (N): N 112.033 112.033 115.220 -3.187 RESID 394 (N): HA 4.715 4.715 4.647 0.068 RESID 394 (N): C 173.835 173.835 173.561 0.274 RESID 394 (N): CA 51.929 51.929 51.765 0.164 RESID 394 (N): H 6.912 6.912 7.461 -0.549 RESID 395 (E): N 117.585 117.585 116.249 1.336 RESID 395 (E): C 175.574 175.574 175.011 0.563 RESID 395 (E): CA 56.808 56.808 56.997 -0.189 RESID 395 (E): H 7.354 7.354 7.559 -0.205 RESID 396 (N): N 118.664 118.664 118.152 0.512 RESID 396 (N): HA 4.536 4.536 4.648 -0.112 RESID 396 (N): C 173.441 173.441 173.670 -0.229 RESID 396 (N): CA 50.448 50.448 51.525 -1.077 RESID 396 (N): H 8.082 8.082 7.489 0.593 RESID 397 (Y): N 117.301 117.301 120.798 -3.497 RESID 397 (Y): HA 4.605 4.605 3.897 0.708 RESID 397 (Y): C 173.186 173.186 174.718 -1.532 RESID 397 (Y): CA 55.530 55.530 58.271 -2.741 RESID 397 (Y): H 6.101 6.101 7.165 -1.064 RESID 398 (Q): N 114.934 114.934 120.910 -5.976 RESID 398 (Q): C 175.064 175.064 174.069 0.995 RESID 398 (Q): CA 53.241 53.241 52.766 0.475 RESID 398 (Q): H 6.115 6.115 8.371 -2.256 RESID 400 (K): N 120.723 120.723 115.569 5.154 RESID 400 (K): HA 4.068 4.068 3.984 0.084 RESID 400 (K): C 177.244 177.244 177.110 0.134 RESID 400 (K): CA 58.289 58.289 58.056 0.233 RESID 400 (K): H 10.775 10.775 8.038 2.737 RESID 401 (Y): N 120.182 120.182 116.399 3.783 RESID 401 (Y): HA 3.612 3.612 4.454 -0.842 RESID 401 (Y): C 175.853 175.853 175.209 0.644 RESID 401 (Y): CA 53.847 53.847 56.180 -2.333 RESID 401 (Y): H 7.647 7.647 7.416 0.231 RESID 402 (G): N 107.764 107.764 106.508 1.256 RESID 402 (G): C 171.679 171.679 172.397 -0.718 RESID 402 (G): CA 45.972 45.972 44.673 1.299 RESID 402 (G): H 8.057 8.057 7.091 0.966 RESID 403 (Y): N 115.659 115.659 118.466 -2.807 RESID 403 (Y): C 173.013 173.013 174.837 -1.824 RESID 403 (Y): CA 57.515 57.515 56.688 0.827 RESID 403 (Y): H 6.585 6.585 7.048 -0.463 RESID 404 (W): N 125.437 125.437 127.021 -1.584 RESID 404 (W): C 175.405 175.405 174.537 0.868 RESID 404 (W): CA 57.650 57.650 55.845 1.805 RESID 404 (W): H 8.420 8.420 9.064 -0.644 RESID 405 (V): N 116.317 116.317 116.422 -0.105 RESID 405 (V): C 174.368 174.368 174.064 0.304 RESID 405 (V): CA 58.525 58.525 59.225 -0.700 RESID 405 (V): H 9.825 9.825 7.760 2.065 RESID 406 (I): N 110.464 110.464 114.353 -3.889 RESID 406 (I): C 174.879 174.879 174.518 0.361 RESID 406 (I): CA 58.929 58.929 58.717 0.213 RESID 406 (I): H 8.268 8.268 8.524 -0.256 RESID 407 (G): N 105.424 105.424 108.419 -2.995 RESID 407 (G): C 169.418 169.418 170.968 -1.550 RESID 407 (G): CA 45.770 45.770 43.713 2.057 RESID 407 (G): H 9.115 9.115 8.904 0.211 RESID 408 (L): N 118.628 118.628 119.910 -1.282 RESID 408 (L): C 176.224 176.224 173.934 2.290 RESID 408 (L): CA 52.265 52.265 52.440 -0.175 RESID 408 (L): H 7.892 7.892 7.412 0.480 RESID 409 (Q): N 123.541 123.541 124.145 -0.604 RESID 409 (Q): HA 4.233 4.233 4.721 -0.488 RESID 409 (Q): C 173.000 173.000 175.165 -2.165 RESID 409 (Q): CA 54.284 54.284 54.603 -0.319 RESID 409 (Q): H 8.375 8.375 8.446 -0.071 RESID 410 (E): N 117.179 117.179 120.592 -3.413 RESID 410 (E): C 176.800 176.800 176.336 0.464 RESID 410 (E): CA 56.809 56.809 57.174 -0.365 RESID 410 (E): H 8.864 8.864 9.152 -0.288 RESID 414 (Y): N 128.783 128.783 124.189 4.594 RESID 414 (Y): HA 5.192 5.192 5.372 -0.180 RESID 414 (Y): C 176.827 176.827 176.245 0.582 RESID 414 (Y): CA 57.212 57.212 57.928 -0.716 RESID 414 (Y): H 9.145 9.145 8.458 0.687 RESID 415 (S): N 117.388 117.388 114.795 2.593 RESID 415 (S): HA 5.049 5.049 5.070 -0.021 RESID 415 (S): C 170.913 170.913 172.097 -1.184 RESID 415 (S): CA 57.482 57.482 57.785 -0.303 RESID 415 (S): H 9.192 9.192 9.117 0.075 RESID 416 (V): N 119.557 119.557 121.611 -2.054 RESID 416 (V): C 172.653 172.653 173.899 -1.246 RESID 416 (V): CA 59.703 59.703 59.924 -0.221 RESID 416 (V): H 8.761 8.761 8.780 -0.019 RESID 417 (F): N 127.341 127.341 129.653 -2.312 RESID 417 (F): HA 4.267 4.267 4.685 -0.418 RESID 417 (F): C 174.925 174.925 175.008 -0.083 RESID 417 (F): CA 58.458 58.458 59.253 -0.795 RESID 417 (F): H 7.150 7.150 8.373 -1.223 RESID 418 (Q): N 122.834 122.834 121.131 1.703 RESID 418 (Q): HA 4.125 4.125 4.754 -0.629 RESID 418 (Q): C 176.038 176.038 175.060 0.978 RESID 418 (Q): CA 53.679 53.679 53.929 -0.250 RESID 418 (Q): H 8.693 8.693 7.718 0.975 RESID 419 (D): N 119.994 119.994 120.368 -0.374 RESID 419 (D): HA 4.964 4.964 4.692 0.272 RESID 419 (D): C 178.218 178.218 176.700 1.518 RESID 419 (D): CA 54.991 54.991 55.428 -0.437 RESID 419 (D): H 8.425 8.425 8.502 -0.077 RESID 420 (G): N 107.499 107.499 109.096 -1.597 RESID 420 (G): C 174.415 174.415 173.135 1.280 RESID 420 (G): CA 44.735 44.735 43.797 0.938 RESID 420 (G): H 8.112 8.112 8.937 -0.825 RESID 421 (S): N 115.128 115.128 114.084 1.044 RESID 421 (S): C 176.177 176.177 176.319 -0.142 RESID 421 (S): CA 57.515 57.515 57.521 -0.006 RESID 421 (S): H 8.016 8.016 8.402 -0.386 RESID 426 (F): N 115.968 115.968 115.755 0.213 RESID 426 (F): HA 4.525 4.525 4.594 -0.069 RESID 426 (F): C 173.511 173.511 175.029 -1.518 RESID 426 (F): CA 56.707 56.707 57.684 -0.976 RESID 426 (F): H 7.817 7.817 7.666 0.151 RESID 427 (A): N 124.435 124.435 121.101 3.334 RESID 427 (A): HA 4.219 4.219 4.846 -0.627 RESID 427 (A): C 173.835 173.835 174.313 -0.478 RESID 427 (A): CA 48.933 48.933 49.459 -0.526 RESID 427 (A): H 7.451 7.451 7.648 -0.197 RESID 429 (F): N 122.819 122.819 121.935 0.884 RESID 429 (F): HA 4.795 4.795 4.738 0.057 RESID 429 (F): C 173.232 173.232 174.712 -1.480 RESID 429 (F): CA 55.556 55.556 55.767 -0.211 RESID 429 (F): H 8.009 8.009 8.102 -0.093 RESID 430 (I): N 127.916 127.916 125.017 2.899 RESID 430 (I): HA 3.992 3.992 3.690 0.302 RESID 430 (I): C 175.459 175.459 175.445 0.014 RESID 430 (I): CA 60.443 60.443 62.233 -1.790 RESID 430 (I): H 8.069 8.069 7.657 0.412 RESID 431 (V): N 131.283 131.283 128.154 3.129 RESID 431 (V): HA 4.261 4.261 4.326 -0.065 RESID 431 (V): C 173.580 173.580 173.765 -0.185 RESID 431 (V): CA 58.828 58.828 58.765 0.063 RESID 431 (V): H 8.332 8.332 8.152 0.180 RESID 434 (S): N 121.965 121.965 118.641 3.324 RESID 434 (S): C 174.529 174.529 173.991 0.538 RESID 434 (S): H 8.546 8.546 8.582 -0.036 RESID 438 (C): N 126.863 126.863 127.651 -0.788 RESID 438 (C): C 173.441 173.441 173.181 0.260 RESID 438 (C): CA 58.256 58.256 57.552 0.704 RESID 438 (C): H 8.557 8.557 8.520 0.037 RESID 440 (D): N 123.283 123.283 120.658 2.625 RESID 440 (D): HA 4.550 4.550 4.779 -0.229 RESID 440 (D): C 175.505 175.505 175.897 -0.392 RESID 440 (D): CA 55.227 55.227 54.784 0.443 RESID 440 (D): H 9.027 9.027 9.129 -0.102 RESID 441 (R): N 116.407 116.407 118.849 -2.442 RESID 441 (R): HA 4.316 4.316 4.874 -0.558 RESID 441 (R): C 173.858 173.858 173.331 0.527 RESID 441 (R): CA 54.486 54.486 55.940 -1.454 RESID 441 (R): H 6.962 6.962 7.350 -0.388 RESID 442 (V): N 123.155 123.155 125.643 -2.488 RESID 442 (V): C 174.967 174.967 175.216 -0.249 RESID 442 (V): CA 60.174 60.174 60.410 -0.236 RESID 442 (V): H 8.689 8.689 8.765 -0.076 RESID 443 (G): N 114.213 114.213 114.239 -0.026 RESID 443 (G): C 171.584 171.584 172.452 -0.868 RESID 443 (G): CA 44.827 44.827 43.756 1.071 RESID 443 (G): H 9.100 9.100 8.860 0.240 RESID 444 (V): N 126.435 126.435 125.528 0.907 RESID 444 (V): HA 4.123 4.123 4.622 -0.499 RESID 444 (V): C 171.856 171.856 173.659 -1.803 RESID 444 (V): CA 60.712 60.712 60.462 0.250 RESID 444 (V): H 8.485 8.485 8.331 0.154 RESID 445 (F): N 122.110 122.110 128.645 -6.535 RESID 445 (F): HA 4.580 4.580 5.426 -0.846 RESID 445 (F): C 174.598 174.598 173.391 1.207 RESID 445 (F): CA 53.174 53.174 54.844 -1.670 RESID 445 (F): H 8.441 8.441 8.655 -0.214 RESID 446 (V): N 130.057 130.057 126.805 3.252 RESID 446 (V): HA 4.275 4.275 4.688 -0.413 RESID 446 (V): C 172.086 172.086 173.608 -1.522 RESID 446 (V): CA 59.837 59.837 60.710 -0.873 RESID 446 (V): H 9.139 9.139 8.836 0.303 RESID 447 (D): N 124.791 124.791 128.244 -3.453 RESID 447 (D): HA 4.491 4.491 4.747 -0.256 RESID 447 (D): C 176.456 176.456 176.462 -0.006 RESID 447 (D): CA 51.794 51.794 51.314 0.480 RESID 447 (D): H 7.608 7.608 8.408 -0.800 RESID 448 (Y): N 125.168 125.168 126.544 -1.376 RESID 448 (Y): HA 3.793 3.793 4.103 -0.309 RESID 448 (Y): C 177.894 177.894 176.787 1.107 RESID 448 (Y): CA 61.688 61.688 62.674 -0.986 RESID 448 (Y): H 8.778 8.778 8.076 0.702 RESID 449 (E): N 116.788 116.788 117.235 -0.447 RESID 449 (E): HA 3.967 3.967 4.046 -0.079 RESID 449 (E): C 178.520 178.520 177.375 1.145 RESID 449 (E): CA 60.578 60.578 58.812 1.766 RESID 449 (E): H 8.003 8.003 8.786 -0.783 RESID 450 (A): N 119.184 119.184 119.046 0.138 RESID 450 (A): HA 4.026 4.026 4.183 -0.157 RESID 450 (A): C 176.664 176.664 177.157 -0.493 RESID 450 (A): CA 51.895 51.895 52.335 -0.440 RESID 450 (A): H 7.695 7.695 8.309 -0.614 RESID 451 (C): N 112.485 112.485 115.652 -3.167 RESID 451 (C): C 173.047 173.047 172.875 0.172 RESID 451 (C): CA 59.063 59.063 58.964 0.099 RESID 451 (C): H 7.880 7.880 8.382 -0.502 RESID 452 (T): N 106.985 106.985 110.243 -3.258 RESID 452 (T): C 173.335 173.335 173.131 0.204 RESID 452 (T): CA 58.727 58.727 60.037 -1.310 RESID 452 (T): H 7.623 7.623 7.447 0.176 RESID 453 (V): N 119.085 119.085 124.707 -5.622 RESID 453 (V): C 174.741 174.741 175.062 -0.321 RESID 453 (V): CA 61.756 61.756 61.358 0.397 RESID 453 (V): H 7.900 7.900 8.585 -0.685 RESID 454 (S): N 121.792 121.792 123.197 -1.405 RESID 454 (S): C 170.888 170.888 173.128 -2.240 RESID 454 (S): CA 57.482 57.482 56.638 0.844 RESID 454 (S): H 9.034 9.034 8.897 0.137 RESID 455 (F): N 117.889 117.889 120.631 -2.742 RESID 455 (F): C 175.064 175.064 174.397 0.667 RESID 455 (F): CA 55.361 55.361 56.449 -1.088 RESID 455 (F): H 8.076 8.076 8.813 -0.737 RESID 456 (F): N 121.297 121.297 121.448 -0.151 RESID 456 (F): C 175.018 175.018 175.417 -0.399 RESID 456 (F): CA 56.808 56.808 56.472 0.336 RESID 456 (F): H 10.023 10.023 9.321 0.702 RESID 457 (N): N 120.535 120.535 122.443 -1.908 RESID 457 (N): HA 4.591 4.591 5.115 -0.524 RESID 457 (N): C 175.157 175.157 176.054 -0.897 RESID 457 (N): CA 51.659 51.659 50.591 1.068 RESID 457 (N): H 9.646 9.646 8.921 0.725 RESID 458 (I): N 124.615 124.615 124.206 0.409 RESID 458 (I): C 176.548 176.548 177.365 -0.817 RESID 458 (I): CA 62.698 62.698 63.813 -1.115 RESID 458 (I): H 7.792 7.792 8.028 -0.236 RESID 459 (T): N 114.704 114.704 112.301 2.403 RESID 459 (T): HA 4.004 4.004 4.084 -0.080 RESID 459 (T): C 173.719 173.719 175.020 -1.301 RESID 459 (T): CA 64.549 64.549 65.012 -0.463 RESID 459 (T): H 7.382 7.382 7.827 -0.445 RESID 460 (N): N 119.172 119.172 119.065 0.107 RESID 460 (N): HA 4.770 4.770 4.909 -0.139 RESID 460 (N): C 173.835 173.835 174.244 -0.409 RESID 460 (N): CA 49.674 49.674 51.170 -1.496 RESID 460 (N): H 7.079 7.079 8.521 -1.442 RESID 461 (H): N 111.334 111.334 116.902 -5.568 RESID 461 (H): HA 3.942 3.942 4.041 -0.099 RESID 461 (H): C 174.114 174.114 174.898 -0.784 RESID 461 (H): CA 57.313 57.313 57.719 -0.406 RESID 461 (H): H 7.350 7.350 7.787 -0.436 RESID 462 (G): N 105.400 105.400 105.770 -0.370 RESID 462 (G): C 173.603 173.603 174.464 -0.861 RESID 462 (G): CA 47.486 47.486 45.533 1.953 RESID 462 (G): H 7.818 7.818 7.915 -0.097 RESID 463 (F): N 120.249 120.249 118.830 1.419 RESID 463 (F): HA 4.423 4.423 4.538 -0.116 RESID 463 (F): C 176.502 176.502 176.444 0.058 RESID 463 (F): CA 57.549 57.549 57.928 -0.379 RESID 463 (F): H 7.626 7.626 8.078 -0.452 RESID 464 (L): N 125.969 125.969 125.285 0.684 RESID 464 (L): C 176.780 176.780 176.301 0.479 RESID 464 (L): CA 56.068 56.068 56.139 -0.071 RESID 464 (L): H 8.561 8.561 8.683 -0.122 RESID 465 (I): N 126.876 126.876 126.629 0.247 RESID 465 (I): C 175.528 175.528 175.253 0.275 RESID 465 (I): CA 63.169 63.169 63.641 -0.472 RESID 465 (I): H 9.330 9.330 8.961 0.369 RESID 466 (Y): N 115.047 115.047 117.721 -2.674 RESID 466 (Y): HA 4.068 4.068 4.630 -0.562 RESID 466 (Y): C 171.006 171.006 172.737 -1.731 RESID 466 (Y): CA 59.097 59.097 57.180 1.917 RESID 466 (Y): H 7.212 7.212 7.532 -0.320 RESID 467 (K): N 127.911 127.911 124.135 3.776 RESID 467 (K): C 175.273 175.273 174.378 0.895 RESID 467 (K): CA 54.520 54.520 55.274 -0.754 RESID 467 (K): H 6.811 6.811 7.071 -0.260 RESID 468 (F): N 126.383 126.383 126.612 -0.229 RESID 468 (F): HA 4.632 4.632 4.757 -0.125 RESID 468 (F): C 175.336 175.336 174.719 0.617 RESID 468 (F): CA 58.289 58.289 58.606 -0.317 RESID 468 (F): H 9.651 9.651 9.436 0.215 RESID 469 (S): N 115.506 115.506 116.855 -1.349 RESID 469 (S): HA 4.837 4.837 4.812 0.025 RESID 469 (S): C 172.861 172.861 174.483 -1.622 RESID 469 (S): CA 56.707 56.707 57.794 -1.087 RESID 469 (S): H 8.485 8.485 8.639 -0.154 RESID 470 (Q): N 117.133 117.133 118.916 -1.783 RESID 470 (Q): HA 3.629 3.629 3.808 -0.179 RESID 470 (Q): C 176.015 176.015 174.439 1.576 RESID 470 (Q): CA 56.472 56.472 56.474 -0.002 RESID 470 (Q): H 9.298 9.298 8.673 0.625 RESID 471 (C): N 116.032 116.032 118.316 -2.284 RESID 471 (C): C 175.899 175.899 175.383 0.516 RESID 471 (C): CA 60.039 60.039 58.208 1.831 RESID 471 (C): H 7.876 7.876 7.654 0.222 RESID 472 (S): N 118.074 118.074 120.575 -2.501 RESID 472 (S): HA 4.194 4.194 4.384 -0.190 RESID 472 (S): C 174.392 174.392 173.849 0.543 RESID 472 (S): CA 56.337 56.337 58.630 -2.293 RESID 472 (S): H 8.561 8.561 9.004 -0.443 RESID 473 (F): N 125.605 125.605 126.709 -1.104 RESID 473 (F): HA 4.825 4.825 4.540 0.285 RESID 473 (F): C 175.157 175.157 175.996 -0.839 RESID 473 (F): CA 52.534 52.534 54.810 -2.276 RESID 473 (F): H 7.275 7.275 8.099 -0.824 RESID 477 (V): N 111.123 111.123 118.988 -7.865 RESID 477 (V): C 173.279 173.279 174.054 -0.775 RESID 477 (V): CA 58.626 58.626 60.114 -1.488 RESID 477 (V): H 7.959 7.959 7.800 0.159 RESID 478 (F): N 114.592 114.592 118.734 -4.142 RESID 478 (F): CA 54.957 54.957 54.349 0.608 RESID 478 (F): H 8.774 8.774 9.574 -0.800 RESID 480 (Y): N 121.836 121.836 126.465 -4.629 RESID 480 (Y): HA 5.142 5.142 5.118 0.024 RESID 480 (Y): C 174.693 174.693 174.446 0.247 RESID 480 (Y): CA 57.078 57.078 57.170 -0.093 RESID 480 (Y): H 8.356 8.356 8.344 0.012 RESID 481 (L): N 129.065 129.065 127.421 1.644 RESID 481 (L): HA 4.605 4.605 4.853 -0.248 RESID 481 (L): C 174.137 174.137 174.529 -0.392 RESID 481 (L): CA 55.563 55.563 54.153 1.410 RESID 481 (L): H 8.261 8.261 7.904 0.357 RESID 482 (N): N 114.217 114.217 119.285 -5.068 RESID 482 (N): CA 49.505 49.505 50.580 -1.075 RESID 482 (N): H 8.007 8.007 8.152 -0.145 RESID 487 (T): N 121.563 121.563 121.766 -0.203 RESID 487 (T): HA 4.044 4.044 4.126 -0.082 RESID 487 (T): C 174.206 174.206 174.221 -0.015 RESID 487 (T): CA 63.203 63.203 63.859 -0.656 RESID 487 (T): H 8.265 8.265 8.325 -0.060 RESID 488 (V): N 129.507 129.507 124.902 4.605 RESID 488 (V): C 174.832 174.832 174.331 0.501 RESID 488 (V): CA 61.419 61.419 60.855 0.564 RESID 488 (V): H 8.737 8.737 7.414 1.323 RESID 490 (M): N 116.897 116.897 122.964 -6.067 RESID 490 (M): HA 5.073 5.073 5.244 -0.171 RESID 490 (M): C 175.180 175.180 175.381 -0.201 RESID 490 (M): CA 53.712 53.712 54.251 -0.539 RESID 490 (M): H 8.545 8.545 8.713 -0.168 RESID 491 (T): N 117.791 117.791 119.671 -1.880 RESID 491 (T): HA 4.977 4.977 5.005 -0.028 RESID 491 (T): C 173.981 173.981 174.294 -0.313 RESID 491 (T): CA 62.058 62.058 61.035 1.023 RESID 491 (T): H 8.312 8.312 8.313 -0.001 RESID 492 (L): N 129.237 129.237 123.505 5.732 RESID 492 (L): HA 4.756 4.756 5.165 -0.409 RESID 492 (L): C 176.131 176.131 176.941 -0.810 RESID 492 (L): CA 55.294 55.294 53.793 1.501 RESID 492 (L): H 9.048 9.048 8.085 0.963 RESID 493 (C): N 122.012 122.012 121.032 0.980 RESID 493 (C): HA 4.577 4.577 4.085 0.492 RESID 493 (C): C 174.531 174.531 174.462 0.069 RESID 493 (C): CA 58.188 58.188 61.522 -3.334 RESID 493 (C): H 8.609 8.609 8.846 -0.237 RESID 494 (S): N 120.249 120.249 112.049 8.200 RESID 494 (S): C 171.632 171.632 171.665 -0.033 RESID 494 (S): CA 56.909 56.909 57.898 -0.989 RESID 494 (S): H 8.665 8.665 8.490 0.175 N HA C CA CB H RESID 293 (L): 2.675 ----- -0.444 -0.233 ----- 0.019 RESID 294 (T): -0.891 0.202 0.821 -0.251 ----- 0.047 RESID 295 (D): 0.155 -0.269 -0.682 0.491 ----- -0.448 RESID 296 (A): -0.630 0.663 -0.456 0.797 ----- 0.237 RESID 297 (R): -4.007 ----- 0.079 0.545 ----- 0.044 RESID 298 (R): 0.369 -0.075 -0.105 0.107 ----- -0.043 RESID 299 (Y): 2.014 0.114 0.470 0.814 ----- 0.361 RESID 300 (W): 0.115 -0.719 0.160 0.174 ----- -0.516 RESID 302 (D): -1.435 -0.110 -1.063 -1.127 ----- -0.114 RESID 303 (V): 0.710 -0.093 -0.975 0.985 ----- -0.238 RESID 304 (T): -3.927 -0.224 -0.187 -1.598 ----- 0.072 RESID 305 (L): -3.726 -0.176 -0.822 -0.356 ----- 0.464 RESID 306 (A): -1.436 -0.412 0.843 -0.122 ----- 0.176 RESID 307 (T): -1.465 0.141 0.169 -0.607 ----- -0.294 RESID 308 (N): -4.203 -0.144 -0.375 0.728 ----- 0.026 RESID 327 (P): ----- -0.478 0.428 0.473 -0.976 ----- RESID 328 (Q): 0.173 -0.353 -0.358 -0.904 -1.084 -0.389 RESID 329 (I): 3.377 -0.469 1.514 -0.732 -0.614 -0.032 RESID 330 (M): 3.622 0.050 0.417 -1.683 2.009 -0.025 RESID 331 (Y): 4.577 0.301 0.431 -2.282 2.046 -0.528 RESID 332 (Q): 6.517 0.094 -1.336 -0.381 -0.444 0.474 RESID 333 (A): 0.395 0.465 -0.198 -1.720 -0.610 0.611 RESID 334 (P): ----- -0.022 ----- 0.722 -0.161 ----- RESID 335 (G): 5.180 ----- -0.110 -0.059 ----- 0.201 RESID 336 (T): -1.545 -0.199 -0.459 0.825 0.171 0.212 RESID 337 (L): 5.340 0.701 -0.892 -2.637 3.252 0.396 RESID 338 (F): 4.130 0.266 -1.546 -2.369 1.166 0.334 RESID 339 (T): 3.525 0.744 -0.634 -2.831 1.772 0.353 RESID 340 (F): 6.135 -0.158 0.897 2.476 2.295 0.015 RESID 341 (P): ----- -0.211 ----- -0.521 -0.108 ----- RESID 342 (S): -2.095 0.224 -0.465 -1.834 0.915 -0.459 RESID 343 (L): 7.918 0.070 -0.074 -0.569 0.830 0.506 RESID 344 (T): 2.510 0.072 -0.334 -0.655 0.359 0.288 RESID 345 (N): 0.584 0.209 -1.272 -3.966 0.597 -0.884 RESID 346 (F): 0.115 0.051 -1.400 -1.867 -0.450 -0.342 RESID 347 (N): 9.159 ----- ----- 4.232 ----- -0.099 RESID 353 (L): -0.051 -0.977 1.105 -0.331 ----- -0.225 RESID 354 (G): -3.924 ----- -1.517 -0.202 ----- -0.031 RESID 355 (S): 1.072 -0.256 -0.791 0.086 ----- 0.219 RESID 356 (Q): 1.247 -0.163 -0.671 -0.072 ----- -0.077 RESID 357 (S): 1.498 1.159 -0.032 -0.136 ----- -0.298 RESID 358 (I): 1.263 ----- 0.328 0.046 ----- 0.724 RESID 359 (T): -2.428 0.523 -1.058 -0.662 ----- -0.168 RESID 360 (S): -2.127 -0.373 0.341 -0.649 ----- -0.047 RESID 361 (G): 4.631 ----- -1.149 0.358 ----- 1.805 RESID 362 (K): -2.382 ----- -0.197 -0.669 ----- -0.742 RESID 363 (H): -0.957 -0.505 -0.991 1.333 ----- -0.288 RESID 364 (Y): 1.106 ----- -0.124 -0.914 ----- -0.638 RESID 365 (W): -0.830 ----- -1.374 1.835 ----- 0.037 RESID 367 (V): 0.572 0.013 0.316 -0.795 ----- -0.045 RESID 368 (D): 0.474 ----- -0.110 0.757 ----- 0.673 RESID 369 (V): -3.015 ----- 0.987 -1.459 ----- 0.612 RESID 370 (S): 3.511 ----- -0.201 1.539 ----- 0.483 RESID 371 (K): -6.050 ----- -0.309 0.257 ----- -0.096 RESID 372 (K): -1.916 ----- 0.374 1.430 ----- 0.296 RESID 373 (S): 5.704 -0.146 -0.768 1.089 ----- 1.208 RESID 374 (A): -0.565 ----- -0.570 -0.608 ----- -0.308 RESID 375 (W): -6.693 ----- 2.835 0.392 ----- 0.181 RESID 376 (I): -3.248 ----- 0.575 0.795 ----- 0.105 RESID 377 (L): 1.005 ----- -0.996 1.302 ----- 0.766 RESID 378 (G): -4.400 ----- -0.945 0.573 ----- -0.367 RESID 379 (V): 8.878 -1.014 -1.163 -0.588 ----- 0.705 RESID 380 (C): -0.734 ----- -0.045 -0.237 ----- 0.017 RESID 381 (A): 2.777 -0.059 0.085 1.220 ----- 1.481 RESID 382 (G): 2.852 ----- 0.587 -1.005 ----- 0.947 RESID 383 (F): -1.946 -0.423 1.237 0.225 ----- 0.044 RESID 394 (N): -3.187 0.068 0.274 0.164 ----- -0.549 RESID 395 (E): 1.336 ----- 0.563 -0.189 ----- -0.205 RESID 396 (N): 0.512 -0.112 -0.229 -1.077 ----- 0.593 RESID 397 (Y): -3.497 0.708 -1.532 -2.741 ----- -1.064 RESID 398 (Q): -5.976 ----- 0.995 0.475 ----- -2.256 RESID 400 (K): 5.154 0.084 0.134 0.233 ----- 2.737 RESID 401 (Y): 3.783 -0.842 0.644 -2.333 ----- 0.231 RESID 402 (G): 1.256 ----- -0.718 1.299 ----- 0.966 RESID 403 (Y): -2.807 ----- -1.824 0.827 ----- -0.463 RESID 404 (W): -1.584 ----- 0.868 1.805 ----- -0.644 RESID 405 (V): -0.105 ----- 0.304 -0.700 ----- 2.065 RESID 406 (I): -3.889 ----- 0.361 0.213 ----- -0.256 RESID 407 (G): -2.995 ----- -1.550 2.057 ----- 0.211 RESID 408 (L): -1.282 ----- 2.290 -0.175 ----- 0.480 RESID 409 (Q): -0.604 -0.488 -2.165 -0.319 ----- -0.071 RESID 410 (E): -3.413 ----- 0.464 -0.365 ----- -0.288 RESID 414 (Y): 4.594 -0.180 0.582 -0.716 ----- 0.687 RESID 415 (S): 2.593 -0.021 -1.184 -0.303 ----- 0.075 RESID 416 (V): -2.054 ----- -1.246 -0.221 ----- -0.019 RESID 417 (F): -2.312 -0.418 -0.083 -0.795 ----- -1.223 RESID 418 (Q): 1.703 -0.629 0.978 -0.250 ----- 0.975 RESID 419 (D): -0.374 0.272 1.518 -0.437 ----- -0.077 RESID 420 (G): -1.597 ----- 1.280 0.938 ----- -0.825 RESID 421 (S): 1.044 ----- -0.142 -0.006 ----- -0.386 RESID 426 (F): 0.213 -0.069 -1.518 -0.976 ----- 0.151 RESID 427 (A): 3.334 -0.627 -0.478 -0.526 ----- -0.197 RESID 429 (F): 0.884 0.057 -1.480 -0.211 ----- -0.093 RESID 430 (I): 2.899 0.302 0.014 -1.790 ----- 0.412 RESID 431 (V): 3.129 -0.065 -0.185 0.063 ----- 0.180 RESID 434 (S): 3.324 ----- 0.538 ----- ----- -0.036 RESID 438 (C): -0.788 ----- 0.260 0.704 ----- 0.037 RESID 440 (D): 2.625 -0.229 -0.392 0.443 ----- -0.102 RESID 441 (R): -2.442 -0.558 0.527 -1.454 ----- -0.388 RESID 442 (V): -2.488 ----- -0.249 -0.236 ----- -0.076 RESID 443 (G): -0.026 ----- -0.868 1.071 ----- 0.240 RESID 444 (V): 0.907 -0.499 -1.803 0.250 ----- 0.154 RESID 445 (F): -6.535 -0.846 1.207 -1.670 ----- -0.214 RESID 446 (V): 3.252 -0.413 -1.522 -0.873 ----- 0.303 RESID 447 (D): -3.453 -0.256 -0.006 0.480 ----- -0.800 RESID 448 (Y): -1.376 -0.309 1.107 -0.986 ----- 0.702 RESID 449 (E): -0.447 -0.079 1.145 1.766 ----- -0.783 RESID 450 (A): 0.138 -0.157 -0.493 -0.440 ----- -0.614 RESID 451 (C): -3.167 ----- 0.172 0.099 ----- -0.502 RESID 452 (T): -3.258 ----- 0.204 -1.310 ----- 0.176 RESID 453 (V): -5.622 ----- -0.321 0.397 ----- -0.685 RESID 454 (S): -1.405 ----- -2.240 0.844 ----- 0.137 RESID 455 (F): -2.742 ----- 0.667 -1.088 ----- -0.737 RESID 456 (F): -0.151 ----- -0.399 0.336 ----- 0.702 RESID 457 (N): -1.908 -0.524 -0.897 1.068 ----- 0.725 RESID 458 (I): 0.409 ----- -0.817 -1.115 ----- -0.236 RESID 459 (T): 2.403 -0.080 -1.301 -0.463 ----- -0.445 RESID 460 (N): 0.107 -0.139 -0.409 -1.496 ----- -1.442 RESID 461 (H): -5.568 -0.099 -0.784 -0.406 ----- -0.436 RESID 462 (G): -0.370 ----- -0.861 1.953 ----- -0.097 RESID 463 (F): 1.419 -0.116 0.058 -0.379 ----- -0.452 RESID 464 (L): 0.684 ----- 0.479 -0.071 ----- -0.122 RESID 465 (I): 0.247 ----- 0.275 -0.472 ----- 0.369 RESID 466 (Y): -2.674 -0.562 -1.731 1.917 ----- -0.320 RESID 467 (K): 3.776 ----- 0.895 -0.754 ----- -0.260 RESID 468 (F): -0.229 -0.125 0.617 -0.317 ----- 0.215 RESID 469 (S): -1.349 0.025 -1.622 -1.087 ----- -0.154 RESID 470 (Q): -1.783 -0.179 1.576 -0.002 ----- 0.625 RESID 471 (C): -2.284 ----- 0.516 1.831 ----- 0.222 RESID 472 (S): -2.501 -0.190 0.543 -2.293 ----- -0.443 RESID 473 (F): -1.104 0.285 -0.839 -2.276 ----- -0.824 RESID 477 (V): -7.865 ----- -0.775 -1.488 ----- 0.159 RESID 478 (F): -4.142 ----- ----- 0.608 ----- -0.800 RESID 480 (Y): -4.629 0.024 0.247 -0.093 ----- 0.012 RESID 481 (L): 1.644 -0.248 -0.392 1.410 ----- 0.357 RESID 482 (N): -5.068 ----- ----- -1.075 ----- -0.145 RESID 487 (T): -0.203 -0.082 -0.015 -0.656 ----- -0.060 RESID 488 (V): 4.605 ----- 0.501 0.564 ----- 1.323 RESID 490 (M): -6.067 -0.171 -0.201 -0.539 ----- -0.168 RESID 491 (T): -1.880 -0.028 -0.313 1.023 ----- -0.001 RESID 492 (L): 5.732 -0.409 -0.810 1.501 ----- 0.963 RESID 493 (C): 0.980 0.492 0.069 -3.334 ----- -0.237 RESID 494 (S): 8.200 ----- -0.033 -0.989 ----- 0.175 DATA CS_STAT_INFO N RMS: 3.310 ppm Count: 141 Average Difference: 0.051 +/- 3.321 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 102 Average Difference: 0.128 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 139 Average Difference: 0.165 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 143 Average Difference: 0.188 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.336 ppm Count: 19 Average Difference: -0.577 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 141 Average Difference: -0.034 +/- 0.619 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 292 (E): N 122.345 122.345 122.805 -0.460 RESID 292 (E): HA 3.992 3.992 3.987 0.005 RESID 292 (E): C 178.218 178.218 177.676 0.542 RESID 292 (E): CA 58.828 58.828 59.541 -0.713 RESID 292 (E): H 8.831 8.831 8.520 0.311 RESID 293 (L): N 121.001 121.001 118.240 2.761 RESID 293 (L): C 177.175 177.175 177.609 -0.434 RESID 293 (L): CA 57.044 57.044 57.152 -0.108 RESID 293 (L): H 7.976 7.976 7.924 0.052 RESID 294 (T): N 113.069 113.069 114.368 -1.299 RESID 294 (T): HA 3.916 3.916 3.714 0.202 RESID 294 (T): C 176.200 176.200 175.368 0.832 RESID 294 (T): CA 66.164 66.164 66.546 -0.382 RESID 294 (T): H 7.535 7.535 7.470 0.065 RESID 295 (D): N 119.926 119.926 119.984 -0.058 RESID 295 (D): HA 4.085 4.085 4.353 -0.268 RESID 295 (D): C 177.314 177.314 178.107 -0.793 RESID 295 (D): CA 56.808 56.808 56.428 0.380 RESID 295 (D): H 7.530 7.530 7.994 -0.464 RESID 296 (A): N 121.726 121.726 122.356 -0.630 RESID 296 (A): HA 4.109 4.109 3.445 0.664 RESID 296 (A): C 178.659 178.659 179.114 -0.455 RESID 296 (A): CA 54.655 54.655 53.857 0.798 RESID 296 (A): H 7.227 7.227 6.990 0.237 RESID 297 (R): N 112.468 112.468 116.474 -4.006 RESID 297 (R): C 178.033 178.033 177.953 0.080 RESID 297 (R): CA 58.424 58.424 57.878 0.546 RESID 297 (R): H 7.370 7.370 7.324 0.046 RESID 298 (R): N 118.926 118.926 118.556 0.370 RESID 298 (R): HA 3.832 3.832 3.905 -0.073 RESID 298 (R): C 176.827 176.827 176.931 -0.104 RESID 298 (R): CA 58.289 58.289 58.181 0.108 RESID 298 (R): H 7.059 7.059 7.101 -0.042 RESID 299 (Y): N 118.201 118.201 116.185 2.016 RESID 299 (Y): HA 4.853 4.853 4.738 0.115 RESID 299 (Y): C 174.832 174.832 174.360 0.472 RESID 299 (Y): CA 56.943 56.943 56.128 0.815 RESID 299 (Y): H 7.800 7.800 7.438 0.362 RESID 300 (W): N 123.427 123.427 123.177 0.250 RESID 300 (W): HA 4.577 4.577 5.309 -0.732 RESID 300 (W): C 177.082 177.082 176.813 0.269 RESID 300 (W): CA 58.558 58.558 58.546 0.012 RESID 300 (W): H 7.122 7.122 7.647 -0.525 RESID 302 (D): N 122.160 122.160 123.882 -1.722 RESID 302 (D): HA 4.605 4.605 4.745 -0.140 RESID 302 (D): C 174.786 174.786 175.825 -1.039 RESID 302 (D): CA 53.005 53.005 53.971 -0.966 RESID 302 (D): H 8.496 8.496 8.586 -0.090 RESID 303 (V): N 126.934 126.934 125.381 1.553 RESID 303 (V): HA 4.096 4.096 4.182 -0.086 RESID 303 (V): C 174.670 174.670 175.618 -0.948 RESID 303 (V): CA 62.429 62.429 61.270 1.159 RESID 303 (V): H 7.877 7.877 8.136 -0.259 RESID 304 (T): N 114.829 114.829 118.211 -3.382 RESID 304 (T): HA 4.536 4.536 4.756 -0.220 RESID 304 (T): C 173.951 173.951 174.189 -0.238 RESID 304 (T): CA 58.592 58.592 60.206 -1.614 RESID 304 (T): H 8.321 8.321 8.243 0.078 RESID 305 (L): N 121.392 121.392 125.110 -3.718 RESID 305 (L): HA 4.322 4.322 4.492 -0.170 RESID 305 (L): C 175.876 175.876 176.692 -0.816 RESID 305 (L): CA 54.526 54.526 54.876 -0.350 RESID 305 (L): H 8.967 8.967 8.496 0.471 RESID 306 (A): N 124.039 124.039 125.938 -1.899 RESID 306 (A): HA 4.385 4.385 4.742 -0.357 RESID 306 (A): C 177.360 177.360 176.635 0.725 RESID 306 (A): CA 50.515 50.515 50.693 -0.178 RESID 306 (A): H 8.409 8.409 8.247 0.162 RESID 307 (T): N 114.041 114.041 115.494 -1.453 RESID 307 (T): HA 4.398 4.398 4.247 0.151 RESID 307 (T): C 174.206 174.206 174.230 -0.024 RESID 307 (T): CA 61.722 61.722 62.088 -0.366 RESID 307 (T): H 8.146 8.146 8.359 -0.213 RESID 308 (N): N 119.841 119.841 125.074 -5.233 RESID 308 (N): HA 4.687 4.687 4.832 -0.145 RESID 308 (N): C 174.577 174.577 175.114 -0.537 RESID 308 (N): CA 52.871 52.871 52.036 0.835 RESID 308 (N): H 8.470 8.470 8.496 -0.026 RESID 327 (P): HA 4.207 4.207 4.527 -0.320 RESID 327 (P): C 176.641 176.641 177.720 -1.079 RESID 327 (P): CA 63.443 63.443 63.790 -0.347 RESID 327 (P): CB 31.714 31.714 32.217 -0.503 RESID 328 (Q): N 118.424 118.424 118.922 -0.498 RESID 328 (Q): HA 4.111 4.111 4.268 -0.157 RESID 328 (Q): C 175.853 175.853 176.295 -0.442 RESID 328 (Q): CA 56.136 56.136 58.342 -2.206 RESID 328 (Q): CB 28.981 28.981 28.838 0.143 RESID 328 (Q): H 8.139 8.139 8.573 -0.434 RESID 329 (I): N 119.966 119.966 109.067 10.899 RESID 329 (I): HA 3.998 3.998 4.526 -0.528 RESID 329 (I): C 175.690 175.690 175.445 0.245 RESID 329 (I): CA 60.601 60.601 60.093 0.508 RESID 329 (I): CB 38.274 38.274 36.771 1.503 RESID 329 (I): H 7.688 7.688 7.681 0.007 RESID 330 (M): N 123.189 123.189 120.080 3.109 RESID 330 (M): HA 4.286 4.286 4.166 0.120 RESID 330 (M): C 175.389 175.389 175.478 -0.089 RESID 330 (M): CA 55.046 55.046 56.256 -1.210 RESID 330 (M): CB 32.499 32.499 31.728 0.771 RESID 330 (M): H 8.044 8.044 8.345 -0.301 RESID 331 (Y): N 121.297 121.297 114.500 6.797 RESID 331 (Y): HA 4.398 4.398 4.137 0.261 RESID 331 (Y): C 174.879 174.879 174.756 0.123 RESID 331 (Y): CA 57.599 57.599 59.635 -2.036 RESID 331 (Y): CB 38.825 38.825 36.666 2.159 RESID 331 (Y): H 8.024 8.024 8.298 -0.274 RESID 332 (Q): N 122.431 122.431 117.236 5.195 RESID 332 (Q): HA 4.148 4.148 4.024 0.124 RESID 332 (Q): C 174.345 174.345 176.202 -1.857 RESID 332 (Q): CA 54.714 54.714 56.251 -1.537 RESID 332 (Q): CB 29.741 29.741 29.888 -0.147 RESID 332 (Q): H 7.894 7.894 7.656 0.238 RESID 333 (A): N 126.670 126.670 125.574 1.096 RESID 333 (A): HA 4.367 4.367 4.108 0.259 RESID 333 (A): C 175.459 175.459 176.380 -0.921 RESID 333 (A): CA 50.358 50.358 51.916 -1.558 RESID 333 (A): CB 17.603 17.603 18.309 -0.706 RESID 333 (A): H 8.141 8.141 7.552 0.589 RESID 334 (P): HA 4.273 4.273 4.242 0.031 RESID 334 (P): CA 63.318 63.318 62.797 0.520 RESID 334 (P): CB 31.697 31.697 30.482 1.215 RESID 335 (G): N 109.630 109.630 108.929 0.701 RESID 335 (G): C 174.322 174.322 175.025 -0.703 RESID 335 (G): CA 45.255 45.255 45.225 0.030 RESID 335 (G): H 8.478 8.478 8.369 0.109 RESID 336 (T): N 113.015 113.015 117.642 -4.627 RESID 336 (T): HA 4.210 4.210 4.179 0.031 RESID 336 (T): C 174.067 174.067 174.729 -0.662 RESID 336 (T): CA 61.547 61.547 63.846 -2.299 RESID 336 (T): CB 69.516 69.516 69.368 0.148 RESID 336 (T): H 7.734 7.734 8.205 -0.471 RESID 337 (L): N 123.635 123.635 112.777 10.858 RESID 337 (L): HA 4.152 4.152 4.189 -0.037 RESID 337 (L): C 176.618 176.618 176.478 0.140 RESID 337 (L): CA 55.025 55.025 55.513 -0.488 RESID 337 (L): CB 42.098 42.098 40.224 1.874 RESID 337 (L): H 8.087 8.087 7.376 0.711 RESID 338 (F): N 120.255 120.255 120.827 -0.572 RESID 338 (F): HA 4.496 4.496 4.399 0.097 RESID 338 (F): C 175.227 175.227 176.490 -1.263 RESID 338 (F): CA 57.234 57.234 60.660 -3.426 RESID 338 (F): CB 39.290 39.290 37.288 2.002 RESID 338 (F): H 8.017 8.017 7.831 0.186 RESID 339 (T): N 115.141 115.141 112.287 2.854 RESID 339 (T): HA 4.137 4.137 4.210 -0.073 RESID 339 (T): C 173.255 173.255 174.318 -1.063 RESID 339 (T): CA 61.244 61.244 64.360 -3.116 RESID 339 (T): CB 69.643 69.643 67.735 1.908 RESID 339 (T): H 7.741 7.741 8.229 -0.488 RESID 340 (F): N 122.603 122.603 114.677 7.926 RESID 340 (F): HA 4.571 4.571 4.791 -0.220 RESID 340 (F): C 173.858 173.858 172.608 1.250 RESID 340 (F): CA 56.874 56.874 54.771 2.103 RESID 340 (F): CB 39.250 39.250 37.711 1.539 RESID 340 (F): H 7.996 7.996 7.180 0.816 RESID 341 (P): HA 4.278 4.278 4.035 0.243 RESID 341 (P): CA 63.297 63.297 63.682 -0.385 RESID 341 (P): CB 31.190 31.190 30.378 0.812 RESID 342 (S): N 114.918 114.918 117.516 -2.598 RESID 342 (S): HA 4.334 4.334 4.318 0.016 RESID 342 (S): C 174.508 174.508 176.047 -1.539 RESID 342 (S): CA 58.019 58.019 60.644 -2.624 RESID 342 (S): CB 63.587 63.587 63.136 0.451 RESID 342 (S): H 8.119 8.119 8.275 -0.156 RESID 343 (L): N 123.426 123.426 114.972 8.454 RESID 343 (L): HA 4.307 4.307 4.146 0.161 RESID 343 (L): C 177.314 177.314 177.495 -0.181 RESID 343 (L): CA 55.224 55.224 56.934 -1.710 RESID 343 (L): CB 41.934 41.934 41.391 0.543 RESID 343 (L): H 8.180 8.180 7.737 0.443 RESID 344 (T): N 112.921 112.921 110.603 2.318 RESID 344 (T): HA 4.144 4.144 4.317 -0.173 RESID 344 (T): C 173.928 173.928 174.381 -0.453 RESID 344 (T): CA 61.565 61.565 62.355 -0.790 RESID 344 (T): CB 69.396 69.396 70.698 -1.302 RESID 344 (T): H 7.911 7.911 7.741 0.170 RESID 345 (N): N 119.978 119.978 120.910 -0.932 RESID 345 (N): HA 4.482 4.482 4.283 0.199 RESID 345 (N): C 174.137 174.137 173.831 0.306 RESID 345 (N): CA 52.938 52.938 55.818 -2.880 RESID 345 (N): CB 38.110 38.110 38.688 -0.577 RESID 345 (N): H 8.097 8.097 8.706 -0.609 RESID 346 (F): N 120.030 120.030 117.742 2.288 RESID 346 (F): HA 4.482 4.482 4.192 0.290 RESID 346 (F): C 174.693 174.693 173.767 0.926 RESID 346 (F): CA 57.381 57.381 58.272 -0.891 RESID 346 (F): CB 39.313 39.313 38.104 1.209 RESID 346 (F): H 7.919 7.919 8.565 -0.646 RESID 347 (N): N 125.759 125.759 121.763 3.996 RESID 347 (N): CA 57.145 57.145 54.304 2.841 RESID 347 (N): H 7.656 7.656 7.935 -0.279 RESID 353 (L): N 120.532 120.532 120.796 -0.264 RESID 353 (L): HA 4.398 4.398 5.329 -0.931 RESID 353 (L): C 178.380 178.380 177.083 1.297 RESID 353 (L): CA 51.933 51.933 52.532 -0.599 RESID 353 (L): H 8.518 8.518 8.761 -0.243 RESID 354 (G): N 102.514 102.514 106.372 -3.858 RESID 354 (G): C 172.884 172.884 174.539 -1.655 RESID 354 (G): CA 44.491 44.491 44.601 -0.110 RESID 354 (G): H 8.051 8.051 8.077 -0.026 RESID 355 (S): N 113.869 113.869 112.983 0.886 RESID 355 (S): HA 4.015 4.015 4.239 -0.224 RESID 355 (S): C 174.276 174.276 175.117 -0.841 RESID 355 (S): CA 59.770 59.770 59.394 0.376 RESID 355 (S): H 8.724 8.724 8.539 0.185 RESID 356 (Q): N 121.985 121.985 120.599 1.386 RESID 356 (Q): HA 4.474 4.474 4.610 -0.136 RESID 356 (Q): C 173.905 173.905 174.660 -0.755 RESID 356 (Q): CA 54.655 54.655 54.625 0.030 RESID 356 (Q): H 7.995 7.995 8.040 -0.045 RESID 357 (S): N 118.695 118.695 117.384 1.311 RESID 357 (S): HA 4.852 4.852 3.676 1.176 RESID 357 (S): C 173.835 173.835 173.693 0.142 RESID 357 (S): CA 56.472 56.472 56.452 0.020 RESID 357 (S): H 8.145 8.145 8.480 -0.335 RESID 358 (I): N 123.370 123.370 121.379 1.991 RESID 358 (I): C 175.018 175.018 174.700 0.318 RESID 358 (I): CA 60.780 60.780 60.798 -0.018 RESID 358 (I): H 8.813 8.813 8.084 0.729 RESID 359 (T): N 113.324 113.324 115.729 -2.405 RESID 359 (T): HA 3.967 3.967 3.406 0.561 RESID 359 (T): C 172.026 172.026 173.228 -1.202 RESID 359 (T): CA 59.366 59.366 60.204 -0.838 RESID 359 (T): H 8.250 8.250 8.401 -0.151 RESID 360 (S): N 111.494 111.494 113.740 -2.246 RESID 360 (S): HA 4.085 4.085 4.467 -0.382 RESID 360 (S): C 173.835 173.835 173.464 0.371 RESID 360 (S): CA 57.818 57.818 58.375 -0.557 RESID 360 (S): H 6.964 6.964 7.034 -0.070 RESID 361 (G): N 112.909 112.909 108.283 4.626 RESID 361 (G): C 171.400 171.400 172.485 -1.085 RESID 361 (G): CA 45.265 45.265 44.894 0.371 RESID 361 (G): H 10.408 10.408 8.649 1.759 RESID 362 (K): N 118.005 118.005 120.386 -2.381 RESID 362 (K): C 175.366 175.366 175.562 -0.196 RESID 362 (K): CA 54.621 54.621 55.289 -0.668 RESID 362 (K): H 7.310 7.310 8.052 -0.742 RESID 363 (H): N 118.405 118.405 119.362 -0.957 RESID 363 (H): HA 4.880 4.880 5.384 -0.504 RESID 363 (H): C 172.467 172.467 173.457 -0.990 RESID 363 (H): CA 56.371 56.371 55.038 1.333 RESID 363 (H): H 8.399 8.399 8.686 -0.287 RESID 364 (Y): N 125.182 125.182 124.075 1.107 RESID 364 (Y): C 172.852 172.852 172.974 -0.122 RESID 364 (Y): CA 55.361 55.361 56.273 -0.912 RESID 364 (Y): H 8.153 8.153 8.790 -0.637 RESID 365 (W): N 123.210 123.210 124.038 -0.828 RESID 365 (W): C 171.510 171.510 172.880 -1.370 RESID 365 (W): CA 57.549 57.549 55.711 1.838 RESID 365 (W): H 7.621 7.621 7.582 0.039 RESID 367 (V): N 122.416 122.416 121.830 0.586 RESID 367 (V): HA 4.756 4.756 4.738 0.018 RESID 367 (V): C 174.461 174.461 174.145 0.316 RESID 367 (V): CA 60.208 60.208 60.928 -0.720 RESID 367 (V): H 8.910 8.910 8.951 -0.041 RESID 368 (D): N 128.257 128.257 127.119 1.138 RESID 368 (D): C 175.343 175.343 175.642 -0.299 RESID 368 (D): CA 53.914 53.914 53.189 0.725 RESID 368 (D): H 9.795 9.795 9.094 0.701 RESID 369 (V): N 118.519 118.519 120.185 -1.666 RESID 369 (V): C 176.131 176.131 175.246 0.885 RESID 369 (V): CA 59.027 59.027 60.173 -1.146 RESID 369 (V): H 8.394 8.394 7.688 0.706 RESID 370 (S): N 123.584 123.584 119.764 3.820 RESID 370 (S): C 174.829 174.829 174.924 -0.095 RESID 370 (S): CA 61.285 61.285 59.901 1.384 RESID 370 (S): H 8.754 8.754 8.271 0.483 RESID 371 (K): N 115.025 115.025 121.114 -6.089 RESID 371 (K): C 175.922 175.922 176.231 -0.309 RESID 371 (K): CA 58.222 58.222 57.993 0.229 RESID 371 (K): H 8.789 8.789 8.881 -0.092 RESID 372 (K): N 117.904 117.904 119.854 -1.950 RESID 372 (K): C 177.824 177.824 177.332 0.492 RESID 372 (K): CA 57.784 57.784 56.200 1.584 RESID 372 (K): H 7.825 7.825 7.544 0.281 RESID 373 (S): N 122.569 122.569 116.953 5.616 RESID 373 (S): HA 4.348 4.348 4.475 -0.127 RESID 373 (S): C 172.270 172.270 173.015 -0.745 RESID 373 (S): CA 58.996 58.996 57.812 1.184 RESID 373 (S): H 9.839 9.839 8.633 1.206 RESID 374 (A): N 120.821 120.821 120.262 0.559 RESID 374 (A): C 174.253 174.253 174.764 -0.511 RESID 374 (A): CA 51.020 51.020 51.781 -0.761 RESID 374 (A): H 7.130 7.130 7.349 -0.219 RESID 375 (W): N 109.378 109.378 116.045 -6.667 RESID 375 (W): C 176.096 176.096 173.232 2.864 RESID 375 (W): CA 56.909 56.909 56.487 0.422 RESID 375 (W): H 7.876 7.876 7.680 0.196 RESID 376 (I): N 118.409 118.409 121.629 -3.220 RESID 376 (I): C 175.405 175.405 174.814 0.591 RESID 376 (I): CA 60.679 60.679 59.864 0.815 RESID 376 (I): H 9.270 9.270 9.131 0.139 RESID 377 (L): N 122.952 122.952 121.935 1.017 RESID 377 (L): C 174.967 174.967 175.957 -0.990 RESID 377 (L): CA 54.520 54.520 53.208 1.312 RESID 377 (L): H 9.422 9.422 8.648 0.774 RESID 378 (G): N 103.446 103.446 108.214 -4.768 RESID 378 (G): C 171.976 171.976 172.808 -0.832 RESID 378 (G): CA 47.251 47.251 46.723 0.528 RESID 378 (G): H 8.366 8.366 8.708 -0.342 RESID 379 (V): N 130.348 130.348 120.848 9.500 RESID 379 (V): HA 4.164 4.164 5.161 -0.997 RESID 379 (V): C 172.847 172.847 174.008 -1.161 RESID 379 (V): CA 60.477 60.477 61.284 -0.807 RESID 379 (V): H 9.224 9.224 8.540 0.684 RESID 380 (C): N 122.658 122.658 123.804 -1.146 RESID 380 (C): C 173.630 173.630 173.516 0.114 RESID 380 (C): CA 55.429 55.429 55.853 -0.424 RESID 380 (C): H 9.398 9.398 9.364 0.034 RESID 381 (A): N 127.998 127.998 125.468 2.530 RESID 381 (A): HA 5.049 5.049 5.059 -0.010 RESID 381 (A): C 176.479 176.479 176.218 0.261 RESID 381 (A): CA 52.400 52.400 51.269 1.131 RESID 381 (A): H 9.478 9.478 7.985 1.493 RESID 382 (G): N 108.533 108.533 105.566 2.967 RESID 382 (G): C 173.580 173.580 173.031 0.549 RESID 382 (G): CA 43.212 43.212 44.193 -0.981 RESID 382 (G): H 8.194 8.194 7.216 0.978 RESID 383 (F): N 116.476 116.476 118.435 -1.959 RESID 383 (F): HA 4.536 4.536 4.972 -0.436 RESID 383 (F): C 178.079 178.079 176.859 1.220 RESID 383 (F): CA 56.627 56.627 56.417 0.210 RESID 383 (F): H 8.290 8.290 8.259 0.031 RESID 394 (N): N 112.033 112.033 116.134 -4.101 RESID 394 (N): HA 4.715 4.715 5.117 -0.402 RESID 394 (N): C 173.835 173.835 173.481 0.354 RESID 394 (N): CA 51.929 51.929 52.257 -0.328 RESID 394 (N): H 6.912 6.912 7.730 -0.818 RESID 395 (E): N 117.585 117.585 116.402 1.183 RESID 395 (E): C 175.574 175.574 175.082 0.492 RESID 395 (E): CA 56.808 56.808 57.093 -0.285 RESID 395 (E): H 7.354 7.354 7.778 -0.424 RESID 396 (N): N 118.664 118.664 118.216 0.448 RESID 396 (N): HA 4.536 4.536 4.686 -0.150 RESID 396 (N): C 173.441 173.441 173.702 -0.261 RESID 396 (N): CA 50.448 50.448 51.568 -1.120 RESID 396 (N): H 8.082 8.082 7.570 0.512 RESID 397 (Y): N 117.301 117.301 120.824 -3.523 RESID 397 (Y): HA 4.605 4.605 3.916 0.689 RESID 397 (Y): C 173.186 173.186 174.733 -1.547 RESID 397 (Y): CA 55.530 55.530 58.290 -2.760 RESID 397 (Y): H 6.101 6.101 7.196 -1.095 RESID 398 (Q): N 114.934 114.934 120.923 -5.989 RESID 398 (Q): C 175.064 175.064 174.077 0.987 RESID 398 (Q): CA 53.241 53.241 52.775 0.466 RESID 398 (Q): H 6.115 6.115 8.383 -2.268 RESID 400 (K): N 120.723 120.723 115.166 5.557 RESID 400 (K): HA 4.068 4.068 4.040 0.028 RESID 400 (K): C 177.244 177.244 177.272 -0.028 RESID 400 (K): CA 58.289 58.289 58.131 0.158 RESID 400 (K): H 10.775 10.775 7.992 2.783 RESID 401 (Y): N 120.182 120.182 117.661 2.521 RESID 401 (Y): HA 3.612 3.612 4.608 -0.996 RESID 401 (Y): C 175.853 175.853 174.946 0.907 RESID 401 (Y): CA 53.847 53.847 56.059 -2.212 RESID 401 (Y): H 7.647 7.647 7.566 0.081 RESID 402 (G): N 107.764 107.764 106.812 0.952 RESID 402 (G): C 171.679 171.679 172.401 -0.722 RESID 402 (G): CA 45.972 45.972 44.827 1.145 RESID 402 (G): H 8.057 8.057 7.090 0.967 RESID 403 (Y): N 115.659 115.659 118.471 -2.812 RESID 403 (Y): C 173.013 173.013 174.842 -1.829 RESID 403 (Y): CA 57.515 57.515 56.694 0.821 RESID 403 (Y): H 6.585 6.585 7.054 -0.469 RESID 404 (W): N 125.437 125.437 127.103 -1.666 RESID 404 (W): C 175.405 175.405 174.548 0.857 RESID 404 (W): CA 57.650 57.650 55.756 1.894 RESID 404 (W): H 8.420 8.420 9.093 -0.673 RESID 405 (V): N 116.317 116.317 117.647 -1.330 RESID 405 (V): C 174.368 174.368 174.112 0.256 RESID 405 (V): CA 58.525 58.525 58.830 -0.305 RESID 405 (V): H 9.825 9.825 7.819 2.006 RESID 406 (I): N 110.464 110.464 114.382 -3.918 RESID 406 (I): C 174.879 174.879 174.636 0.243 RESID 406 (I): CA 58.929 58.929 58.703 0.226 RESID 406 (I): H 8.268 8.268 8.510 -0.242 RESID 407 (G): N 105.424 105.424 108.419 -2.995 RESID 407 (G): C 169.418 169.418 170.967 -1.549 RESID 407 (G): CA 45.770 45.770 43.711 2.059 RESID 407 (G): H 9.115 9.115 8.906 0.209 RESID 408 (L): N 118.628 118.628 119.908 -1.280 RESID 408 (L): C 176.224 176.224 173.937 2.287 RESID 408 (L): CA 52.265 52.265 52.441 -0.175 RESID 408 (L): H 7.892 7.892 7.406 0.486 RESID 409 (Q): N 123.541 123.541 124.156 -0.615 RESID 409 (Q): HA 4.233 4.233 4.736 -0.502 RESID 409 (Q): C 173.000 173.000 175.184 -2.184 RESID 409 (Q): CA 54.284 54.284 54.620 -0.336 RESID 409 (Q): H 8.375 8.375 8.456 -0.081 RESID 410 (E): N 117.179 117.179 120.617 -3.438 RESID 410 (E): C 176.800 176.800 176.355 0.445 RESID 410 (E): CA 56.809 56.809 57.197 -0.388 RESID 410 (E): H 8.864 8.864 9.180 -0.316 RESID 414 (Y): N 128.783 128.783 123.668 5.115 RESID 414 (Y): HA 5.192 5.192 5.356 -0.164 RESID 414 (Y): C 176.827 176.827 176.236 0.591 RESID 414 (Y): CA 57.212 57.212 57.726 -0.514 RESID 414 (Y): H 9.145 9.145 8.518 0.627 RESID 415 (S): N 117.388 117.388 114.713 2.675 RESID 415 (S): HA 5.049 5.049 5.098 -0.049 RESID 415 (S): C 170.913 170.913 172.003 -1.090 RESID 415 (S): CA 57.482 57.482 57.799 -0.317 RESID 415 (S): H 9.192 9.192 9.122 0.070 RESID 416 (V): N 119.557 119.557 121.334 -1.777 RESID 416 (V): C 172.653 172.653 173.975 -1.322 RESID 416 (V): CA 59.703 59.703 59.899 -0.196 RESID 416 (V): H 8.761 8.761 8.767 -0.006 RESID 417 (F): N 127.341 127.341 129.657 -2.316 RESID 417 (F): HA 4.267 4.267 4.695 -0.428 RESID 417 (F): C 174.925 174.925 175.015 -0.090 RESID 417 (F): CA 58.458 58.458 59.260 -0.802 RESID 417 (F): H 7.150 7.150 8.379 -1.229 RESID 418 (Q): N 122.834 122.834 121.141 1.693 RESID 418 (Q): HA 4.125 4.125 4.759 -0.634 RESID 418 (Q): C 176.038 176.038 175.065 0.973 RESID 418 (Q): CA 53.679 53.679 53.934 -0.255 RESID 418 (Q): H 8.693 8.693 7.726 0.967 RESID 419 (D): N 119.994 119.994 120.373 -0.379 RESID 419 (D): HA 4.964 4.964 4.698 0.266 RESID 419 (D): C 178.218 178.218 176.706 1.512 RESID 419 (D): CA 54.991 54.991 55.433 -0.442 RESID 419 (D): H 8.425 8.425 8.507 -0.082 RESID 420 (G): N 107.499 107.499 109.170 -1.671 RESID 420 (G): C 174.415 174.415 173.216 1.199 RESID 420 (G): CA 44.735 44.735 43.721 1.014 RESID 420 (G): H 8.112 8.112 8.978 -0.866 RESID 421 (S): N 115.128 115.128 114.235 0.893 RESID 421 (S): C 176.177 176.177 176.541 -0.364 RESID 421 (S): CA 57.515 57.515 57.403 0.112 RESID 421 (S): H 8.016 8.016 8.506 -0.490 RESID 426 (F): N 115.968 115.968 115.757 0.211 RESID 426 (F): HA 4.525 4.525 4.600 -0.075 RESID 426 (F): C 173.511 173.511 175.034 -1.523 RESID 426 (F): CA 56.707 56.707 57.686 -0.979 RESID 426 (F): H 7.817 7.817 7.665 0.152 RESID 427 (A): N 124.435 124.435 121.107 3.328 RESID 427 (A): HA 4.219 4.219 4.856 -0.637 RESID 427 (A): C 173.835 173.835 174.322 -0.487 RESID 427 (A): CA 48.933 48.933 49.467 -0.534 RESID 427 (A): H 7.451 7.451 7.653 -0.202 RESID 429 (F): N 122.819 122.819 121.943 0.876 RESID 429 (F): HA 4.795 4.795 4.745 0.050 RESID 429 (F): C 173.232 173.232 174.719 -1.487 RESID 429 (F): CA 55.556 55.556 55.773 -0.217 RESID 429 (F): H 8.009 8.009 8.111 -0.102 RESID 430 (I): N 127.916 127.916 125.052 2.864 RESID 430 (I): HA 3.992 3.992 3.735 0.257 RESID 430 (I): C 175.459 175.459 175.356 0.103 RESID 430 (I): CA 60.443 60.443 62.172 -1.729 RESID 430 (I): H 8.069 8.069 7.647 0.422 RESID 431 (V): N 131.283 131.283 127.644 3.639 RESID 431 (V): HA 4.261 4.261 4.338 -0.077 RESID 431 (V): C 173.580 173.580 173.879 -0.299 RESID 431 (V): CA 58.828 58.828 58.358 0.470 RESID 431 (V): H 8.332 8.332 8.224 0.108 RESID 434 (S): N 121.965 121.965 118.818 3.147 RESID 434 (S): C 174.529 174.529 174.101 0.428 RESID 434 (S): H 8.546 8.546 8.600 -0.054 RESID 438 (C): N 126.863 126.863 127.915 -1.052 RESID 438 (C): C 173.441 173.441 173.142 0.299 RESID 438 (C): CA 58.256 58.256 59.271 -1.015 RESID 438 (C): H 8.557 8.557 8.508 0.049 RESID 440 (D): N 123.283 123.283 120.904 2.379 RESID 440 (D): HA 4.550 4.550 4.762 -0.212 RESID 440 (D): C 175.505 175.505 175.456 0.049 RESID 440 (D): CA 55.227 55.227 54.779 0.448 RESID 440 (D): H 9.027 9.027 9.102 -0.075 RESID 441 (R): N 116.407 116.407 118.269 -1.862 RESID 441 (R): HA 4.316 4.316 4.806 -0.490 RESID 441 (R): C 173.858 173.858 173.394 0.464 RESID 441 (R): CA 54.486 54.486 55.910 -1.424 RESID 441 (R): H 6.962 6.962 7.334 -0.372 RESID 442 (V): N 123.155 123.155 126.039 -2.884 RESID 442 (V): C 174.967 174.967 174.853 0.114 RESID 442 (V): CA 60.174 60.174 60.335 -0.161 RESID 442 (V): H 8.689 8.689 8.778 -0.089 RESID 443 (G): N 114.213 114.213 114.101 0.112 RESID 443 (G): C 171.584 171.584 172.617 -1.033 RESID 443 (G): CA 44.827 44.827 43.468 1.359 RESID 443 (G): H 9.100 9.100 8.814 0.286 RESID 444 (V): N 126.435 126.435 125.521 0.914 RESID 444 (V): HA 4.123 4.123 4.570 -0.447 RESID 444 (V): C 171.856 171.856 173.587 -1.731 RESID 444 (V): CA 60.712 60.712 60.315 0.397 RESID 444 (V): H 8.485 8.485 8.379 0.106 RESID 445 (F): N 122.110 122.110 128.919 -6.809 RESID 445 (F): HA 4.580 4.580 5.413 -0.833 RESID 445 (F): C 174.598 174.598 173.350 1.248 RESID 445 (F): CA 53.174 53.174 54.729 -1.555 RESID 445 (F): H 8.441 8.441 8.613 -0.172 RESID 446 (V): N 130.057 130.057 127.299 2.758 RESID 446 (V): HA 4.275 4.275 4.621 -0.346 RESID 446 (V): C 172.086 172.086 173.499 -1.413 RESID 446 (V): CA 59.837 59.837 60.775 -0.938 RESID 446 (V): H 9.139 9.139 8.839 0.300 RESID 447 (D): N 124.791 124.791 127.367 -2.576 RESID 447 (D): HA 4.491 4.491 4.747 -0.256 RESID 447 (D): C 176.456 176.456 176.359 0.097 RESID 447 (D): CA 51.794 51.794 51.356 0.438 RESID 447 (D): H 7.608 7.608 8.416 -0.808 RESID 448 (Y): N 125.168 125.168 126.539 -1.371 RESID 448 (Y): HA 3.793 3.793 4.103 -0.310 RESID 448 (Y): C 177.894 177.894 176.794 1.100 RESID 448 (Y): CA 61.688 61.688 62.677 -0.989 RESID 448 (Y): H 8.778 8.778 8.077 0.701 RESID 449 (E): N 116.788 116.788 116.815 -0.027 RESID 449 (E): HA 3.967 3.967 4.032 -0.065 RESID 449 (E): C 178.520 178.520 176.672 1.848 RESID 449 (E): CA 60.578 60.578 58.777 1.801 RESID 449 (E): H 8.003 8.003 8.707 -0.704 RESID 450 (A): N 119.184 119.184 117.748 1.436 RESID 450 (A): HA 4.026 4.026 4.203 -0.177 RESID 450 (A): C 176.664 176.664 177.242 -0.578 RESID 450 (A): CA 51.895 51.895 52.464 -0.569 RESID 450 (A): H 7.695 7.695 8.305 -0.610 RESID 451 (C): N 112.485 112.485 115.260 -2.775 RESID 451 (C): C 173.047 173.047 172.772 0.275 RESID 451 (C): CA 59.063 59.063 58.895 0.168 RESID 451 (C): H 7.880 7.880 8.406 -0.526 RESID 452 (T): N 106.985 106.985 110.579 -3.594 RESID 452 (T): C 173.335 173.335 173.232 0.103 RESID 452 (T): CA 58.727 58.727 60.343 -1.616 RESID 452 (T): H 7.623 7.623 7.492 0.131 RESID 453 (V): N 119.085 119.085 125.141 -6.056 RESID 453 (V): C 174.741 174.741 175.126 -0.385 RESID 453 (V): CA 61.756 61.756 61.310 0.446 RESID 453 (V): H 7.900 7.900 8.564 -0.664 RESID 454 (S): N 121.792 121.792 122.779 -0.987 RESID 454 (S): C 170.888 170.888 173.006 -2.118 RESID 454 (S): CA 57.482 57.482 57.251 0.231 RESID 454 (S): H 9.034 9.034 8.863 0.171 RESID 455 (F): N 117.889 117.889 120.625 -2.736 RESID 455 (F): C 175.064 175.064 174.445 0.619 RESID 455 (F): CA 55.361 55.361 56.281 -0.920 RESID 455 (F): H 8.076 8.076 8.825 -0.749 RESID 456 (F): N 121.297 121.297 121.447 -0.150 RESID 456 (F): C 175.018 175.018 175.416 -0.398 RESID 456 (F): CA 56.808 56.808 56.471 0.337 RESID 456 (F): H 10.023 10.023 9.320 0.703 RESID 457 (N): N 120.535 120.535 122.441 -1.906 RESID 457 (N): HA 4.591 4.591 5.113 -0.522 RESID 457 (N): C 175.157 175.157 176.053 -0.896 RESID 457 (N): CA 51.659 51.659 50.590 1.069 RESID 457 (N): H 9.646 9.646 8.920 0.726 RESID 458 (I): N 124.615 124.615 124.272 0.343 RESID 458 (I): C 176.548 176.548 177.448 -0.900 RESID 458 (I): CA 62.698 62.698 63.747 -1.049 RESID 458 (I): H 7.792 7.792 8.016 -0.224 RESID 459 (T): N 114.704 114.704 112.507 2.197 RESID 459 (T): HA 4.004 4.004 4.055 -0.051 RESID 459 (T): C 173.719 173.719 175.070 -1.351 RESID 459 (T): CA 64.549 64.549 65.351 -0.802 RESID 459 (T): H 7.382 7.382 7.772 -0.390 RESID 460 (N): N 119.172 119.172 118.851 0.321 RESID 460 (N): HA 4.770 4.770 4.911 -0.141 RESID 460 (N): C 173.835 173.835 174.250 -0.415 RESID 460 (N): CA 49.674 49.674 51.119 -1.445 RESID 460 (N): H 7.079 7.079 8.506 -1.427 RESID 461 (H): N 111.334 111.334 116.901 -5.567 RESID 461 (H): HA 3.942 3.942 4.040 -0.098 RESID 461 (H): C 174.114 174.114 174.897 -0.783 RESID 461 (H): CA 57.313 57.313 57.718 -0.405 RESID 461 (H): H 7.350 7.350 7.785 -0.435 RESID 462 (G): N 105.400 105.400 105.769 -0.369 RESID 462 (G): C 173.603 173.603 174.463 -0.860 RESID 462 (G): CA 47.486 47.486 45.532 1.954 RESID 462 (G): H 7.818 7.818 7.913 -0.095 RESID 463 (F): N 120.249 120.249 118.829 1.420 RESID 463 (F): HA 4.423 4.423 4.538 -0.115 RESID 463 (F): C 176.502 176.502 176.444 0.058 RESID 463 (F): CA 57.549 57.549 57.927 -0.378 RESID 463 (F): H 7.626 7.626 8.077 -0.451 RESID 464 (L): N 125.969 125.969 125.285 0.684 RESID 464 (L): C 176.780 176.780 176.301 0.479 RESID 464 (L): CA 56.068 56.068 56.139 -0.071 RESID 464 (L): H 8.561 8.561 8.683 -0.122 RESID 465 (I): N 126.876 126.876 126.628 0.248 RESID 465 (I): C 175.528 175.528 175.253 0.275 RESID 465 (I): CA 63.169 63.169 63.641 -0.472 RESID 465 (I): H 9.330 9.330 8.961 0.369 RESID 466 (Y): N 115.047 115.047 117.722 -2.675 RESID 466 (Y): HA 4.068 4.068 4.631 -0.563 RESID 466 (Y): C 171.006 171.006 172.738 -1.732 RESID 466 (Y): CA 59.097 59.097 57.181 1.916 RESID 466 (Y): H 7.212 7.212 7.532 -0.320 RESID 467 (K): N 127.911 127.911 124.135 3.776 RESID 467 (K): C 175.273 175.273 174.379 0.894 RESID 467 (K): CA 54.520 54.520 55.275 -0.755 RESID 467 (K): H 6.811 6.811 7.072 -0.261 RESID 468 (F): N 126.383 126.383 126.883 -0.500 RESID 468 (F): HA 4.632 4.632 4.713 -0.081 RESID 468 (F): C 175.336 175.336 174.595 0.741 RESID 468 (F): CA 58.289 58.289 58.651 -0.361 RESID 468 (F): H 9.651 9.651 9.472 0.179 RESID 469 (S): N 115.506 115.506 116.651 -1.145 RESID 469 (S): HA 4.837 4.837 4.786 0.051 RESID 469 (S): C 172.861 172.861 174.403 -1.542 RESID 469 (S): CA 56.707 56.707 57.539 -0.832 RESID 469 (S): H 8.485 8.485 8.573 -0.088 RESID 470 (Q): N 117.133 117.133 118.382 -1.249 RESID 470 (Q): HA 3.629 3.629 3.803 -0.174 RESID 470 (Q): C 176.015 176.015 174.663 1.352 RESID 470 (Q): CA 56.472 56.472 56.823 -0.351 RESID 470 (Q): H 9.298 9.298 8.554 0.744 RESID 471 (C): N 116.032 116.032 118.369 -2.337 RESID 471 (C): C 175.899 175.899 175.464 0.435 RESID 471 (C): CA 60.039 60.039 58.602 1.437 RESID 471 (C): H 7.876 7.876 7.571 0.305 RESID 472 (S): N 118.074 118.074 120.454 -2.380 RESID 472 (S): HA 4.194 4.194 4.426 -0.232 RESID 472 (S): C 174.392 174.392 173.748 0.644 RESID 472 (S): CA 56.337 56.337 58.644 -2.307 RESID 472 (S): H 8.561 8.561 9.014 -0.453 RESID 473 (F): N 125.605 125.605 126.334 -0.729 RESID 473 (F): HA 4.825 4.825 4.565 0.260 RESID 473 (F): C 175.157 175.157 175.749 -0.592 RESID 473 (F): CA 52.534 52.534 54.874 -2.340 RESID 473 (F): H 7.275 7.275 7.987 -0.712 RESID 477 (V): N 111.123 111.123 118.935 -7.812 RESID 477 (V): C 173.279 173.279 174.062 -0.783 RESID 477 (V): CA 58.626 58.626 60.187 -1.561 RESID 477 (V): H 7.959 7.959 7.796 0.163 RESID 478 (F): N 114.592 114.592 118.699 -4.107 RESID 478 (F): CA 54.957 54.957 54.342 0.615 RESID 478 (F): H 8.774 8.774 9.574 -0.800 RESID 480 (Y): N 121.836 121.836 126.461 -4.625 RESID 480 (Y): HA 5.142 5.142 5.112 0.030 RESID 480 (Y): C 174.693 174.693 174.437 0.256 RESID 480 (Y): CA 57.078 57.078 57.164 -0.086 RESID 480 (Y): H 8.356 8.356 8.340 0.016 RESID 481 (L): N 129.065 129.065 127.408 1.657 RESID 481 (L): HA 4.605 4.605 4.836 -0.231 RESID 481 (L): C 174.137 174.137 174.505 -0.368 RESID 481 (L): CA 55.563 55.563 54.136 1.427 RESID 481 (L): H 8.261 8.261 7.892 0.369 RESID 482 (N): N 114.217 114.217 119.254 -5.037 RESID 482 (N): CA 49.505 49.505 50.538 -1.033 RESID 482 (N): H 8.007 8.007 8.125 -0.118 RESID 487 (T): N 121.563 121.563 122.142 -0.579 RESID 487 (T): HA 4.044 4.044 4.156 -0.112 RESID 487 (T): C 174.206 174.206 174.416 -0.210 RESID 487 (T): CA 63.203 63.203 63.337 -0.134 RESID 487 (T): H 8.265 8.265 8.422 -0.157 RESID 488 (V): N 129.507 129.507 126.076 3.431 RESID 488 (V): C 174.832 174.832 174.331 0.501 RESID 488 (V): CA 61.419 61.419 59.930 1.489 RESID 488 (V): H 8.737 8.737 7.516 1.221 RESID 490 (M): N 116.897 116.897 123.200 -6.303 RESID 490 (M): HA 5.073 5.073 5.204 -0.131 RESID 490 (M): C 175.180 175.180 175.338 -0.158 RESID 490 (M): CA 53.712 53.712 54.413 -0.701 RESID 490 (M): H 8.545 8.545 8.630 -0.085 RESID 491 (T): N 117.791 117.791 119.604 -1.813 RESID 491 (T): HA 4.977 4.977 5.007 -0.030 RESID 491 (T): C 173.981 173.981 174.074 -0.093 RESID 491 (T): CA 62.058 62.058 61.548 0.510 RESID 491 (T): H 8.312 8.312 8.231 0.081 RESID 492 (L): N 129.237 129.237 122.974 6.263 RESID 492 (L): HA 4.756 4.756 5.182 -0.426 RESID 492 (L): C 176.131 176.131 177.108 -0.977 RESID 492 (L): CA 55.294 55.294 53.569 1.725 RESID 492 (L): H 9.048 9.048 8.316 0.732 RESID 493 (C): N 122.012 122.012 121.840 0.172 RESID 493 (C): HA 4.577 4.577 4.003 0.574 RESID 493 (C): C 174.531 174.531 174.064 0.467 RESID 493 (C): CA 58.188 58.188 62.171 -3.983 RESID 493 (C): H 8.609 8.609 8.854 -0.245 RESID 494 (S): N 120.249 120.249 111.496 8.753 RESID 494 (S): C 171.632 171.632 171.841 -0.209 RESID 494 (S): CA 56.909 56.909 58.209 -1.300 RESID 494 (S): H 8.665 8.665 8.411 0.254 N HA C CA CB H RESID 293 (L): 2.761 ----- -0.434 -0.108 ----- 0.052 RESID 294 (T): -1.299 0.202 0.832 -0.382 ----- 0.065 RESID 295 (D): -0.058 -0.268 -0.793 0.380 ----- -0.464 RESID 296 (A): -0.630 0.664 -0.455 0.798 ----- 0.237 RESID 297 (R): -4.006 ----- 0.080 0.546 ----- 0.046 RESID 298 (R): 0.370 -0.073 -0.104 0.108 ----- -0.042 RESID 299 (Y): 2.016 0.115 0.472 0.815 ----- 0.362 RESID 300 (W): 0.250 -0.732 0.269 0.012 ----- -0.525 RESID 302 (D): -1.722 -0.140 -1.039 -0.966 ----- -0.090 RESID 303 (V): 1.553 -0.086 -0.948 1.159 ----- -0.259 RESID 304 (T): -3.382 -0.220 -0.238 -1.614 ----- 0.078 RESID 305 (L): -3.718 -0.170 -0.816 -0.350 ----- 0.471 RESID 306 (A): -1.899 -0.357 0.725 -0.178 ----- 0.162 RESID 307 (T): -1.453 0.151 -0.024 -0.366 ----- -0.213 RESID 308 (N): -5.233 -0.145 -0.537 0.835 ----- -0.026 RESID 327 (P): ----- -0.320 -1.079 -0.347 -0.503 ----- RESID 328 (Q): -0.498 -0.157 -0.442 -2.206 0.143 -0.434 RESID 329 (I): 10.899 -0.528 0.245 0.508 1.503 0.007 RESID 330 (M): 3.109 0.120 -0.089 -1.210 0.771 -0.301 RESID 331 (Y): 6.797 0.261 0.123 -2.036 2.159 -0.274 RESID 332 (Q): 5.195 0.124 -1.857 -1.537 -0.147 0.238 RESID 333 (A): 1.096 0.259 -0.921 -1.558 -0.706 0.589 RESID 334 (P): ----- 0.031 ----- 0.520 1.215 ----- RESID 335 (G): 0.701 ----- -0.703 0.030 ----- 0.109 RESID 336 (T): -4.627 0.031 -0.662 -2.299 0.148 -0.471 RESID 337 (L): 10.858 -0.037 0.140 -0.488 1.874 0.711 RESID 338 (F): -0.572 0.097 -1.263 -3.426 2.002 0.186 RESID 339 (T): 2.854 -0.073 -1.063 -3.116 1.908 -0.488 RESID 340 (F): 7.926 -0.220 1.250 2.103 1.539 0.816 RESID 341 (P): ----- 0.243 ----- -0.385 0.812 ----- RESID 342 (S): -2.598 0.016 -1.539 -2.624 0.451 -0.156 RESID 343 (L): 8.454 0.161 -0.181 -1.710 0.543 0.443 RESID 344 (T): 2.318 -0.173 -0.453 -0.790 -1.302 0.170 RESID 345 (N): -0.932 0.199 0.306 -2.880 -0.577 -0.609 RESID 346 (F): 2.288 0.290 0.926 -0.891 1.209 -0.646 RESID 347 (N): 3.996 ----- ----- 2.841 ----- -0.279 RESID 353 (L): -0.264 -0.931 1.297 -0.599 ----- -0.243 RESID 354 (G): -3.858 ----- -1.655 -0.110 ----- -0.026 RESID 355 (S): 0.886 -0.224 -0.841 0.376 ----- 0.185 RESID 356 (Q): 1.386 -0.136 -0.755 0.030 ----- -0.045 RESID 357 (S): 1.311 1.176 0.142 0.020 ----- -0.335 RESID 358 (I): 1.991 ----- 0.318 -0.018 ----- 0.729 RESID 359 (T): -2.405 0.561 -1.202 -0.838 ----- -0.151 RESID 360 (S): -2.246 -0.382 0.371 -0.557 ----- -0.070 RESID 361 (G): 4.626 ----- -1.085 0.371 ----- 1.759 RESID 362 (K): -2.381 ----- -0.196 -0.668 ----- -0.742 RESID 363 (H): -0.957 -0.504 -0.990 1.333 ----- -0.287 RESID 364 (Y): 1.107 ----- -0.122 -0.912 ----- -0.637 RESID 365 (W): -0.828 ----- -1.370 1.838 ----- 0.039 RESID 367 (V): 0.586 0.018 0.316 -0.720 ----- -0.041 RESID 368 (D): 1.138 ----- -0.299 0.725 ----- 0.701 RESID 369 (V): -1.666 ----- 0.885 -1.146 ----- 0.706 RESID 370 (S): 3.820 ----- -0.095 1.384 ----- 0.483 RESID 371 (K): -6.089 ----- -0.309 0.229 ----- -0.092 RESID 372 (K): -1.950 ----- 0.492 1.584 ----- 0.281 RESID 373 (S): 5.616 -0.127 -0.745 1.184 ----- 1.206 RESID 374 (A): 0.559 ----- -0.511 -0.761 ----- -0.219 RESID 375 (W): -6.667 ----- 2.864 0.422 ----- 0.196 RESID 376 (I): -3.220 ----- 0.591 0.815 ----- 0.139 RESID 377 (L): 1.017 ----- -0.990 1.312 ----- 0.774 RESID 378 (G): -4.768 ----- -0.832 0.528 ----- -0.342 RESID 379 (V): 9.500 -0.997 -1.161 -0.807 ----- 0.684 RESID 380 (C): -1.146 ----- 0.114 -0.424 ----- 0.034 RESID 381 (A): 2.530 -0.010 0.261 1.131 ----- 1.493 RESID 382 (G): 2.967 ----- 0.549 -0.981 ----- 0.978 RESID 383 (F): -1.959 -0.436 1.220 0.210 ----- 0.031 RESID 394 (N): -4.101 -0.402 0.354 -0.328 ----- -0.818 RESID 395 (E): 1.183 ----- 0.492 -0.285 ----- -0.424 RESID 396 (N): 0.448 -0.150 -0.261 -1.120 ----- 0.512 RESID 397 (Y): -3.523 0.689 -1.547 -2.760 ----- -1.095 RESID 398 (Q): -5.989 ----- 0.987 0.466 ----- -2.268 RESID 400 (K): 5.557 0.028 -0.028 0.158 ----- 2.783 RESID 401 (Y): 2.521 -0.996 0.907 -2.212 ----- 0.081 RESID 402 (G): 0.952 ----- -0.722 1.145 ----- 0.967 RESID 403 (Y): -2.812 ----- -1.829 0.821 ----- -0.469 RESID 404 (W): -1.666 ----- 0.857 1.894 ----- -0.673 RESID 405 (V): -1.330 ----- 0.256 -0.305 ----- 2.006 RESID 406 (I): -3.918 ----- 0.243 0.226 ----- -0.242 RESID 407 (G): -2.995 ----- -1.549 2.059 ----- 0.209 RESID 408 (L): -1.280 ----- 2.287 -0.175 ----- 0.486 RESID 409 (Q): -0.615 -0.502 -2.184 -0.336 ----- -0.081 RESID 410 (E): -3.438 ----- 0.445 -0.388 ----- -0.316 RESID 414 (Y): 5.115 -0.164 0.591 -0.514 ----- 0.627 RESID 415 (S): 2.675 -0.049 -1.090 -0.317 ----- 0.070 RESID 416 (V): -1.777 ----- -1.322 -0.196 ----- -0.006 RESID 417 (F): -2.316 -0.428 -0.090 -0.802 ----- -1.229 RESID 418 (Q): 1.693 -0.634 0.973 -0.255 ----- 0.967 RESID 419 (D): -0.379 0.266 1.512 -0.442 ----- -0.082 RESID 420 (G): -1.671 ----- 1.199 1.014 ----- -0.866 RESID 421 (S): 0.893 ----- -0.364 0.112 ----- -0.490 RESID 426 (F): 0.211 -0.075 -1.523 -0.979 ----- 0.152 RESID 427 (A): 3.328 -0.637 -0.487 -0.534 ----- -0.202 RESID 429 (F): 0.876 0.050 -1.487 -0.217 ----- -0.102 RESID 430 (I): 2.864 0.257 0.103 -1.729 ----- 0.422 RESID 431 (V): 3.639 -0.077 -0.299 0.470 ----- 0.108 RESID 434 (S): 3.147 ----- 0.428 ----- ----- -0.054 RESID 438 (C): -1.052 ----- 0.299 -1.015 ----- 0.049 RESID 440 (D): 2.379 -0.212 0.049 0.448 ----- -0.075 RESID 441 (R): -1.862 -0.490 0.464 -1.424 ----- -0.372 RESID 442 (V): -2.884 ----- 0.114 -0.161 ----- -0.089 RESID 443 (G): 0.112 ----- -1.033 1.359 ----- 0.286 RESID 444 (V): 0.914 -0.447 -1.731 0.397 ----- 0.106 RESID 445 (F): -6.809 -0.833 1.248 -1.555 ----- -0.172 RESID 446 (V): 2.758 -0.346 -1.413 -0.938 ----- 0.300 RESID 447 (D): -2.576 -0.256 0.097 0.438 ----- -0.808 RESID 448 (Y): -1.371 -0.310 1.100 -0.989 ----- 0.701 RESID 449 (E): -0.027 -0.065 1.848 1.801 ----- -0.704 RESID 450 (A): 1.436 -0.177 -0.578 -0.569 ----- -0.610 RESID 451 (C): -2.775 ----- 0.275 0.168 ----- -0.526 RESID 452 (T): -3.594 ----- 0.103 -1.616 ----- 0.131 RESID 453 (V): -6.056 ----- -0.385 0.446 ----- -0.664 RESID 454 (S): -0.987 ----- -2.118 0.231 ----- 0.171 RESID 455 (F): -2.736 ----- 0.619 -0.920 ----- -0.749 RESID 456 (F): -0.150 ----- -0.398 0.337 ----- 0.703 RESID 457 (N): -1.906 -0.522 -0.896 1.069 ----- 0.726 RESID 458 (I): 0.343 ----- -0.900 -1.049 ----- -0.224 RESID 459 (T): 2.197 -0.051 -1.351 -0.802 ----- -0.390 RESID 460 (N): 0.321 -0.141 -0.415 -1.445 ----- -1.427 RESID 461 (H): -5.567 -0.098 -0.783 -0.405 ----- -0.435 RESID 462 (G): -0.369 ----- -0.860 1.954 ----- -0.095 RESID 463 (F): 1.420 -0.115 0.058 -0.378 ----- -0.451 RESID 464 (L): 0.684 ----- 0.479 -0.071 ----- -0.122 RESID 465 (I): 0.248 ----- 0.275 -0.472 ----- 0.369 RESID 466 (Y): -2.675 -0.563 -1.732 1.916 ----- -0.320 RESID 467 (K): 3.776 ----- 0.894 -0.755 ----- -0.261 RESID 468 (F): -0.500 -0.081 0.741 -0.361 ----- 0.179 RESID 469 (S): -1.145 0.051 -1.542 -0.832 ----- -0.088 RESID 470 (Q): -1.249 -0.174 1.352 -0.351 ----- 0.744 RESID 471 (C): -2.337 ----- 0.435 1.437 ----- 0.305 RESID 472 (S): -2.380 -0.232 0.644 -2.307 ----- -0.453 RESID 473 (F): -0.729 0.260 -0.592 -2.340 ----- -0.712 RESID 477 (V): -7.812 ----- -0.783 -1.561 ----- 0.163 RESID 478 (F): -4.107 ----- ----- 0.615 ----- -0.800 RESID 480 (Y): -4.625 0.030 0.256 -0.086 ----- 0.016 RESID 481 (L): 1.657 -0.231 -0.368 1.427 ----- 0.369 RESID 482 (N): -5.037 ----- ----- -1.033 ----- -0.118 RESID 487 (T): -0.579 -0.112 -0.210 -0.134 ----- -0.157 RESID 488 (V): 3.431 ----- 0.501 1.489 ----- 1.221 RESID 490 (M): -6.303 -0.131 -0.158 -0.701 ----- -0.085 RESID 491 (T): -1.813 -0.030 -0.093 0.510 ----- 0.081 RESID 492 (L): 6.263 -0.426 -0.977 1.725 ----- 0.732 RESID 493 (C): 0.172 0.574 0.467 -3.983 ----- -0.245 RESID 494 (S): 8.753 ----- -0.209 -1.300 ----- 0.254 DATA CS_STAT_INFO N RMS: 3.505 ppm Count: 141 Average Difference: 0.063 +/- 3.517 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 102 Average Difference: 0.142 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 0.921 ppm Count: 139 Average Difference: 0.171 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 143 Average Difference: 0.237 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 19 Average Difference: -0.686 +/- 1.028 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 141 Average Difference: -0.024 +/- 0.623 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 292 (E): N 122.345 122.345 122.516 -0.171 RESID 292 (E): HA 3.992 3.992 3.989 0.003 RESID 292 (E): C 178.218 178.218 177.461 0.757 RESID 292 (E): CA 58.828 58.828 59.492 -0.664 RESID 292 (E): H 8.831 8.831 8.576 0.255 RESID 293 (L): N 121.001 121.001 118.239 2.762 RESID 293 (L): C 177.175 177.175 177.611 -0.436 RESID 293 (L): CA 57.044 57.044 57.156 -0.112 RESID 293 (L): H 7.976 7.976 7.925 0.051 RESID 294 (T): N 113.069 113.069 114.366 -1.297 RESID 294 (T): HA 3.916 3.916 3.716 0.200 RESID 294 (T): C 176.200 176.200 175.378 0.822 RESID 294 (T): CA 66.164 66.164 66.531 -0.367 RESID 294 (T): H 7.535 7.535 7.471 0.064 RESID 295 (D): N 119.926 119.926 119.984 -0.058 RESID 295 (D): HA 4.085 4.085 4.354 -0.269 RESID 295 (D): C 177.314 177.314 178.109 -0.795 RESID 295 (D): CA 56.808 56.808 56.429 0.379 RESID 295 (D): H 7.530 7.530 7.995 -0.465 RESID 296 (A): N 121.726 121.726 122.357 -0.631 RESID 296 (A): HA 4.109 4.109 3.447 0.662 RESID 296 (A): C 178.659 178.659 179.116 -0.457 RESID 296 (A): CA 54.655 54.655 53.858 0.796 RESID 296 (A): H 7.227 7.227 6.991 0.236 RESID 297 (R): N 112.468 112.468 116.476 -4.008 RESID 297 (R): C 178.033 178.033 177.955 0.078 RESID 297 (R): CA 58.424 58.424 57.880 0.544 RESID 297 (R): H 7.370 7.370 7.326 0.044 RESID 298 (R): N 118.926 118.926 118.557 0.369 RESID 298 (R): HA 3.832 3.832 3.907 -0.075 RESID 298 (R): C 176.827 176.827 176.933 -0.106 RESID 298 (R): CA 58.289 58.289 58.182 0.107 RESID 298 (R): H 7.059 7.059 7.103 -0.044 RESID 299 (Y): N 118.201 118.201 116.187 2.014 RESID 299 (Y): HA 4.853 4.853 4.740 0.113 RESID 299 (Y): C 174.832 174.832 174.363 0.469 RESID 299 (Y): CA 56.943 56.943 56.130 0.813 RESID 299 (Y): H 7.800 7.800 7.439 0.361 RESID 300 (W): N 123.427 123.427 123.290 0.137 RESID 300 (W): HA 4.577 4.577 5.332 -0.755 RESID 300 (W): C 177.082 177.082 176.591 0.491 RESID 300 (W): CA 58.558 58.558 58.471 0.087 RESID 300 (W): H 7.122 7.122 7.684 -0.562 RESID 302 (D): N 122.160 122.160 123.339 -1.179 RESID 302 (D): HA 4.605 4.605 4.717 -0.112 RESID 302 (D): C 174.786 174.786 175.810 -1.024 RESID 302 (D): CA 53.005 53.005 54.138 -1.133 RESID 302 (D): H 8.496 8.496 8.605 -0.109 RESID 303 (V): N 126.934 126.934 126.821 0.113 RESID 303 (V): HA 4.096 4.096 4.183 -0.087 RESID 303 (V): C 174.670 174.670 175.623 -0.953 RESID 303 (V): CA 62.429 62.429 61.449 0.980 RESID 303 (V): H 7.877 7.877 8.092 -0.215 RESID 304 (T): N 114.829 114.829 119.534 -4.705 RESID 304 (T): HA 4.536 4.536 4.720 -0.184 RESID 304 (T): C 173.951 173.951 174.098 -0.147 RESID 304 (T): CA 58.592 58.592 60.328 -1.736 RESID 304 (T): H 8.321 8.321 8.282 0.039 RESID 305 (L): N 121.392 121.392 125.007 -3.615 RESID 305 (L): HA 4.322 4.322 4.502 -0.180 RESID 305 (L): C 175.876 175.876 176.888 -1.012 RESID 305 (L): CA 54.526 54.526 54.815 -0.289 RESID 305 (L): H 8.967 8.967 8.512 0.455 RESID 306 (A): N 124.039 124.039 126.099 -2.060 RESID 306 (A): HA 4.385 4.385 4.745 -0.360 RESID 306 (A): C 177.360 177.360 176.875 0.485 RESID 306 (A): CA 50.515 50.515 50.686 -0.171 RESID 306 (A): H 8.409 8.409 8.285 0.124 RESID 307 (T): N 114.041 114.041 115.615 -1.574 RESID 307 (T): HA 4.398 4.398 4.292 0.106 RESID 307 (T): C 174.206 174.206 173.715 0.491 RESID 307 (T): CA 61.722 61.722 62.405 -0.683 RESID 307 (T): H 8.146 8.146 8.371 -0.225 RESID 308 (N): N 119.841 119.841 125.367 -5.526 RESID 308 (N): HA 4.687 4.687 4.762 -0.075 RESID 308 (N): C 174.577 174.577 174.216 0.361 RESID 308 (N): CA 52.871 52.871 52.138 0.733 RESID 308 (N): H 8.470 8.470 8.497 -0.027 RESID 327 (P): HA 4.207 4.207 4.209 -0.002 RESID 327 (P): C 176.641 176.641 177.493 -0.852 RESID 327 (P): CA 63.443 63.443 63.329 0.114 RESID 327 (P): CB 31.714 31.714 32.134 -0.420 RESID 328 (Q): N 118.424 118.424 116.864 1.560 RESID 328 (Q): HA 4.111 4.111 4.156 -0.045 RESID 328 (Q): C 175.853 175.853 176.447 -0.594 RESID 328 (Q): CA 56.136 56.136 57.898 -1.762 RESID 328 (Q): CB 28.981 28.981 29.463 -0.482 RESID 328 (Q): H 8.139 8.139 8.548 -0.409 RESID 329 (I): N 119.966 119.966 112.184 7.782 RESID 329 (I): HA 3.998 3.998 4.118 -0.120 RESID 329 (I): C 175.690 175.690 174.052 1.638 RESID 329 (I): CA 60.601 60.601 61.511 -0.910 RESID 329 (I): CB 38.274 38.274 37.648 0.626 RESID 329 (I): H 7.688 7.688 7.596 0.092 RESID 330 (M): N 123.189 123.189 118.892 4.297 RESID 330 (M): HA 4.286 4.286 4.170 0.116 RESID 330 (M): C 175.389 175.389 174.964 0.425 RESID 330 (M): CA 55.046 55.046 56.792 -1.746 RESID 330 (M): CB 32.499 32.499 30.663 1.836 RESID 330 (M): H 8.044 8.044 8.039 0.005 RESID 331 (Y): N 121.297 121.297 116.014 5.283 RESID 331 (Y): HA 4.398 4.398 4.096 0.302 RESID 331 (Y): C 174.879 174.879 175.267 -0.388 RESID 331 (Y): CA 57.599 57.599 59.432 -1.833 RESID 331 (Y): CB 38.825 38.825 36.758 2.067 RESID 331 (Y): H 8.024 8.024 8.298 -0.274 RESID 332 (Q): N 122.431 122.431 116.411 6.020 RESID 332 (Q): HA 4.148 4.148 4.389 -0.241 RESID 332 (Q): C 174.345 174.345 175.321 -0.976 RESID 332 (Q): CA 54.714 54.714 55.381 -0.667 RESID 332 (Q): CB 29.741 29.741 30.130 -0.389 RESID 332 (Q): H 7.894 7.894 7.484 0.410 RESID 333 (A): N 126.670 126.670 125.513 1.157 RESID 333 (A): HA 4.367 4.367 4.095 0.272 RESID 333 (A): C 175.459 175.459 175.572 -0.113 RESID 333 (A): CA 50.358 50.358 52.171 -1.813 RESID 333 (A): CB 17.603 17.603 18.299 -0.696 RESID 333 (A): H 8.141 8.141 7.531 0.610 RESID 334 (P): HA 4.273 4.273 4.292 -0.019 RESID 334 (P): CA 63.318 63.318 63.109 0.209 RESID 334 (P): CB 31.697 31.697 31.799 -0.102 RESID 335 (G): N 109.630 109.630 107.193 2.437 RESID 335 (G): C 174.322 174.322 174.307 0.015 RESID 335 (G): CA 45.255 45.255 45.056 0.199 RESID 335 (G): H 8.478 8.478 8.197 0.281 RESID 336 (T): N 113.015 113.015 118.520 -5.505 RESID 336 (T): HA 4.210 4.210 4.672 -0.462 RESID 336 (T): C 174.067 174.067 174.317 -0.250 RESID 336 (T): CA 61.547 61.547 61.362 0.185 RESID 336 (T): CB 69.516 69.516 68.850 0.666 RESID 336 (T): H 7.734 7.734 8.217 -0.483 RESID 337 (L): N 123.635 123.635 119.302 4.333 RESID 337 (L): HA 4.152 4.152 3.580 0.572 RESID 337 (L): C 176.618 176.618 177.571 -0.953 RESID 337 (L): CA 55.025 55.025 57.587 -2.562 RESID 337 (L): CB 42.098 42.098 39.214 2.884 RESID 337 (L): H 8.087 8.087 7.806 0.281 RESID 338 (F): N 120.255 120.255 118.073 2.182 RESID 338 (F): HA 4.496 4.496 4.078 0.418 RESID 338 (F): C 175.227 175.227 176.889 -1.662 RESID 338 (F): CA 57.234 57.234 59.994 -2.760 RESID 338 (F): CB 39.290 39.290 38.798 0.492 RESID 338 (F): H 8.017 8.017 7.205 0.812 RESID 339 (T): N 115.141 115.141 112.976 2.165 RESID 339 (T): HA 4.137 4.137 4.124 0.013 RESID 339 (T): C 173.255 173.255 174.689 -1.434 RESID 339 (T): CA 61.244 61.244 64.438 -3.194 RESID 339 (T): CB 69.643 69.643 68.139 1.504 RESID 339 (T): H 7.741 7.741 8.185 -0.444 RESID 340 (F): N 122.603 122.603 113.550 9.053 RESID 340 (F): HA 4.571 4.571 4.763 -0.192 RESID 340 (F): C 173.858 173.858 172.632 1.226 RESID 340 (F): CA 56.874 56.874 55.011 1.863 RESID 340 (F): CB 39.250 39.250 37.634 1.616 RESID 340 (F): H 7.996 7.996 7.289 0.707 RESID 341 (P): HA 4.278 4.278 4.080 0.198 RESID 341 (P): CA 63.297 63.297 63.638 -0.341 RESID 341 (P): CB 31.190 31.190 30.498 0.692 RESID 342 (S): N 114.918 114.918 116.943 -2.025 RESID 342 (S): HA 4.334 4.334 4.328 0.006 RESID 342 (S): C 174.508 174.508 175.772 -1.264 RESID 342 (S): CA 58.019 58.019 60.483 -2.464 RESID 342 (S): CB 63.587 63.587 63.050 0.537 RESID 342 (S): H 8.119 8.119 8.155 -0.036 RESID 343 (L): N 123.426 123.426 115.694 7.732 RESID 343 (L): HA 4.307 4.307 4.148 0.159 RESID 343 (L): C 177.314 177.314 177.692 -0.378 RESID 343 (L): CA 55.224 55.224 56.720 -1.496 RESID 343 (L): CB 41.934 41.934 41.445 0.489 RESID 343 (L): H 8.180 8.180 7.764 0.416 RESID 344 (T): N 112.921 112.921 111.132 1.789 RESID 344 (T): HA 4.144 4.144 4.374 -0.230 RESID 344 (T): C 173.928 173.928 174.767 -0.839 RESID 344 (T): CA 61.565 61.565 62.770 -1.205 RESID 344 (T): CB 69.396 69.396 70.010 -0.614 RESID 344 (T): H 7.911 7.911 7.697 0.214 RESID 345 (N): N 119.978 119.978 120.083 -0.105 RESID 345 (N): HA 4.482 4.482 4.418 0.064 RESID 345 (N): C 174.137 174.137 176.464 -2.327 RESID 345 (N): CA 52.938 52.938 56.082 -3.144 RESID 345 (N): CB 38.110 38.110 38.367 -0.257 RESID 345 (N): H 8.097 8.097 8.614 -0.517 RESID 346 (F): N 120.030 120.030 119.558 0.472 RESID 346 (F): HA 4.482 4.482 4.068 0.414 RESID 346 (F): C 174.693 174.693 175.807 -1.114 RESID 346 (F): CA 57.381 57.381 60.569 -3.188 RESID 346 (F): CB 39.313 39.313 38.622 0.691 RESID 346 (F): H 7.919 7.919 8.730 -0.811 RESID 347 (N): N 125.759 125.759 116.147 9.612 RESID 347 (N): CA 57.145 57.145 54.707 2.438 RESID 347 (N): H 7.656 7.656 7.841 -0.185 RESID 353 (L): N 120.532 120.532 120.801 -0.269 RESID 353 (L): HA 4.398 4.398 5.336 -0.938 RESID 353 (L): C 178.380 178.380 177.090 1.290 RESID 353 (L): CA 51.933 51.933 52.536 -0.603 RESID 353 (L): H 8.518 8.518 8.768 -0.250 RESID 354 (G): N 102.514 102.514 106.406 -3.892 RESID 354 (G): C 172.884 172.884 174.435 -1.551 RESID 354 (G): CA 44.491 44.491 44.635 -0.144 RESID 354 (G): H 8.051 8.051 8.081 -0.030 RESID 355 (S): N 113.869 113.869 112.828 1.041 RESID 355 (S): HA 4.015 4.015 4.264 -0.249 RESID 355 (S): C 174.276 174.276 175.099 -0.823 RESID 355 (S): CA 59.770 59.770 59.555 0.215 RESID 355 (S): H 8.724 8.724 8.524 0.200 RESID 356 (Q): N 121.985 121.985 120.561 1.424 RESID 356 (Q): HA 4.474 4.474 4.644 -0.170 RESID 356 (Q): C 173.905 173.905 174.505 -0.600 RESID 356 (Q): CA 54.655 54.655 54.655 0.000 RESID 356 (Q): H 7.995 7.995 8.056 -0.061 RESID 357 (S): N 118.695 118.695 117.037 1.658 RESID 357 (S): HA 4.852 4.852 3.703 1.149 RESID 357 (S): C 173.835 173.835 173.977 -0.142 RESID 357 (S): CA 56.472 56.472 56.995 -0.523 RESID 357 (S): H 8.145 8.145 8.434 -0.289 RESID 358 (I): N 123.370 123.370 121.993 1.377 RESID 358 (I): C 175.018 175.018 174.884 0.134 RESID 358 (I): CA 60.780 60.780 60.628 0.152 RESID 358 (I): H 8.813 8.813 8.098 0.715 RESID 359 (T): N 113.324 113.324 115.699 -2.375 RESID 359 (T): HA 3.967 3.967 3.358 0.609 RESID 359 (T): C 172.026 172.026 173.107 -1.081 RESID 359 (T): CA 59.366 59.366 60.246 -0.880 RESID 359 (T): H 8.250 8.250 8.382 -0.132 RESID 360 (S): N 111.494 111.494 114.220 -2.726 RESID 360 (S): HA 4.085 4.085 4.443 -0.358 RESID 360 (S): C 173.835 173.835 173.294 0.541 RESID 360 (S): CA 57.818 57.818 58.342 -0.524 RESID 360 (S): H 6.964 6.964 6.966 -0.002 RESID 361 (G): N 112.909 112.909 108.296 4.613 RESID 361 (G): C 171.400 171.400 172.437 -1.037 RESID 361 (G): CA 45.265 45.265 44.885 0.380 RESID 361 (G): H 10.408 10.408 8.678 1.730 RESID 362 (K): N 118.005 118.005 120.388 -2.383 RESID 362 (K): C 175.366 175.366 175.565 -0.199 RESID 362 (K): CA 54.621 54.621 55.290 -0.669 RESID 362 (K): H 7.310 7.310 8.053 -0.743 RESID 363 (H): N 118.405 118.405 119.363 -0.958 RESID 363 (H): HA 4.880 4.880 5.386 -0.506 RESID 363 (H): C 172.467 172.467 173.460 -0.993 RESID 363 (H): CA 56.371 56.371 55.040 1.331 RESID 363 (H): H 8.399 8.399 8.688 -0.289 RESID 364 (Y): N 125.182 125.182 124.078 1.104 RESID 364 (Y): C 172.852 172.852 172.978 -0.126 RESID 364 (Y): CA 55.361 55.361 56.276 -0.915 RESID 364 (Y): H 8.153 8.153 8.793 -0.640 RESID 365 (W): N 123.210 123.210 124.042 -0.832 RESID 365 (W): C 171.510 171.510 172.886 -1.376 RESID 365 (W): CA 57.549 57.549 55.716 1.833 RESID 365 (W): H 7.621 7.621 7.585 0.036 RESID 367 (V): N 122.416 122.416 121.638 0.778 RESID 367 (V): HA 4.756 4.756 4.763 -0.007 RESID 367 (V): C 174.461 174.461 173.990 0.471 RESID 367 (V): CA 60.208 60.208 60.683 -0.475 RESID 367 (V): H 8.910 8.910 8.909 0.001 RESID 368 (D): N 128.257 128.257 128.153 0.104 RESID 368 (D): C 175.343 175.343 175.502 -0.159 RESID 368 (D): CA 53.914 53.914 53.163 0.751 RESID 368 (D): H 9.795 9.795 9.133 0.662 RESID 369 (V): N 118.519 118.519 120.855 -2.336 RESID 369 (V): C 176.131 176.131 175.257 0.874 RESID 369 (V): CA 59.027 59.027 60.046 -1.019 RESID 369 (V): H 8.394 8.394 7.733 0.661 RESID 370 (S): N 123.584 123.584 119.938 3.646 RESID 370 (S): C 174.829 174.829 174.849 -0.020 RESID 370 (S): CA 61.285 61.285 59.749 1.536 RESID 370 (S): H 8.754 8.754 8.460 0.294 RESID 371 (K): N 115.025 115.025 120.247 -5.222 RESID 371 (K): C 175.922 175.922 175.697 0.225 RESID 371 (K): CA 58.222 58.222 57.765 0.457 RESID 371 (K): H 8.789 8.789 8.940 -0.151 RESID 372 (K): N 117.904 117.904 119.828 -1.924 RESID 372 (K): C 177.824 177.824 177.471 0.353 RESID 372 (K): CA 57.784 57.784 56.369 1.415 RESID 372 (K): H 7.825 7.825 7.535 0.290 RESID 373 (S): N 122.569 122.569 116.939 5.630 RESID 373 (S): HA 4.348 4.348 4.499 -0.151 RESID 373 (S): C 172.270 172.270 173.050 -0.780 RESID 373 (S): CA 58.996 58.996 58.034 0.962 RESID 373 (S): H 9.839 9.839 8.645 1.194 RESID 374 (A): N 120.821 120.821 121.425 -0.604 RESID 374 (A): C 174.253 174.253 174.775 -0.522 RESID 374 (A): CA 51.020 51.020 51.645 -0.625 RESID 374 (A): H 7.130 7.130 7.439 -0.309 RESID 375 (W): N 109.378 109.378 116.030 -6.652 RESID 375 (W): C 176.096 176.096 173.290 2.806 RESID 375 (W): CA 56.909 56.909 56.511 0.398 RESID 375 (W): H 7.876 7.876 7.681 0.195 RESID 376 (I): N 118.409 118.409 121.660 -3.251 RESID 376 (I): C 175.405 175.405 174.833 0.572 RESID 376 (I): CA 60.679 60.679 59.886 0.792 RESID 376 (I): H 9.270 9.270 9.168 0.102 RESID 377 (L): N 122.952 122.952 121.948 1.004 RESID 377 (L): C 174.967 174.967 175.966 -0.999 RESID 377 (L): CA 54.520 54.520 53.220 1.300 RESID 377 (L): H 9.422 9.422 8.660 0.762 RESID 378 (G): N 103.446 103.446 107.832 -4.386 RESID 378 (G): C 171.976 171.976 172.942 -0.966 RESID 378 (G): CA 47.251 47.251 46.675 0.577 RESID 378 (G): H 8.366 8.366 8.734 -0.368 RESID 379 (V): N 130.348 130.348 120.751 9.597 RESID 379 (V): HA 4.164 4.164 5.241 -1.077 RESID 379 (V): C 172.847 172.847 173.985 -1.138 RESID 379 (V): CA 60.477 60.477 61.388 -0.911 RESID 379 (V): H 9.224 9.224 8.561 0.663 RESID 380 (C): N 122.658 122.658 123.868 -1.210 RESID 380 (C): C 173.630 173.630 173.511 0.119 RESID 380 (C): CA 55.429 55.429 55.878 -0.449 RESID 380 (C): H 9.398 9.398 9.365 0.033 RESID 381 (A): N 127.998 127.998 125.302 2.696 RESID 381 (A): HA 5.049 5.049 5.095 -0.046 RESID 381 (A): C 176.479 176.479 176.312 0.167 RESID 381 (A): CA 52.400 52.400 51.210 1.190 RESID 381 (A): H 9.478 9.478 7.994 1.484 RESID 382 (G): N 108.533 108.533 105.313 3.220 RESID 382 (G): C 173.580 173.580 172.659 0.921 RESID 382 (G): CA 43.212 43.212 44.248 -1.036 RESID 382 (G): H 8.194 8.194 7.271 0.923 RESID 383 (F): N 116.476 116.476 117.676 -1.200 RESID 383 (F): HA 4.536 4.536 4.885 -0.349 RESID 383 (F): C 178.079 178.079 176.872 1.207 RESID 383 (F): CA 56.627 56.627 56.461 0.167 RESID 383 (F): H 8.290 8.290 8.142 0.148 RESID 394 (N): N 112.033 112.033 115.734 -3.701 RESID 394 (N): HA 4.715 4.715 4.968 -0.253 RESID 394 (N): C 173.835 173.835 173.662 0.173 RESID 394 (N): CA 51.929 51.929 51.842 0.087 RESID 394 (N): H 6.912 6.912 7.643 -0.731 RESID 395 (E): N 117.585 117.585 116.247 1.338 RESID 395 (E): C 175.574 175.574 175.033 0.541 RESID 395 (E): CA 56.808 56.808 57.014 -0.206 RESID 395 (E): H 7.354 7.354 7.556 -0.202 RESID 396 (N): N 118.664 118.664 118.167 0.497 RESID 396 (N): HA 4.536 4.536 4.663 -0.127 RESID 396 (N): C 173.441 173.441 173.676 -0.235 RESID 396 (N): CA 50.448 50.448 51.536 -1.088 RESID 396 (N): H 8.082 8.082 7.506 0.576 RESID 397 (Y): N 117.301 117.301 120.801 -3.500 RESID 397 (Y): HA 4.605 4.605 3.898 0.707 RESID 397 (Y): C 173.186 173.186 174.721 -1.535 RESID 397 (Y): CA 55.530 55.530 58.273 -2.743 RESID 397 (Y): H 6.101 6.101 7.173 -1.072 RESID 398 (Q): N 114.934 114.934 120.912 -5.978 RESID 398 (Q): C 175.064 175.064 174.070 0.994 RESID 398 (Q): CA 53.241 53.241 52.767 0.475 RESID 398 (Q): H 6.115 6.115 8.371 -2.256 RESID 400 (K): N 120.723 120.723 115.160 5.563 RESID 400 (K): HA 4.068 4.068 4.036 0.032 RESID 400 (K): C 177.244 177.244 177.266 -0.022 RESID 400 (K): CA 58.289 58.289 58.126 0.164 RESID 400 (K): H 10.775 10.775 7.986 2.789 RESID 401 (Y): N 120.182 120.182 117.648 2.534 RESID 401 (Y): HA 3.612 3.612 4.599 -0.987 RESID 401 (Y): C 175.853 175.853 174.907 0.946 RESID 401 (Y): CA 53.847 53.847 56.071 -2.224 RESID 401 (Y): H 7.647 7.647 7.553 0.094 RESID 402 (G): N 107.764 107.764 106.754 1.010 RESID 402 (G): C 171.679 171.679 172.398 -0.719 RESID 402 (G): CA 45.972 45.972 44.827 1.145 RESID 402 (G): H 8.057 8.057 7.078 0.979 RESID 403 (Y): N 115.659 115.659 118.466 -2.807 RESID 403 (Y): C 173.013 173.013 174.838 -1.825 RESID 403 (Y): CA 57.515 57.515 56.688 0.827 RESID 403 (Y): H 6.585 6.585 7.048 -0.463 RESID 404 (W): N 125.437 125.437 127.054 -1.617 RESID 404 (W): C 175.405 175.405 174.601 0.804 RESID 404 (W): CA 57.650 57.650 55.866 1.784 RESID 404 (W): H 8.420 8.420 9.055 -0.635 RESID 405 (V): N 116.317 116.317 115.736 0.581 RESID 405 (V): C 174.368 174.368 174.020 0.348 RESID 405 (V): CA 58.525 58.525 59.267 -0.741 RESID 405 (V): H 9.825 9.825 7.722 2.103 RESID 406 (I): N 110.464 110.464 114.581 -4.117 RESID 406 (I): C 174.879 174.879 174.568 0.311 RESID 406 (I): CA 58.929 58.929 58.663 0.267 RESID 406 (I): H 8.268 8.268 8.522 -0.254 RESID 407 (G): N 105.424 105.424 108.425 -3.001 RESID 407 (G): C 169.418 169.418 170.975 -1.557 RESID 407 (G): CA 45.770 45.770 43.720 2.050 RESID 407 (G): H 9.115 9.115 8.910 0.205 RESID 408 (L): N 118.628 118.628 119.917 -1.289 RESID 408 (L): C 176.224 176.224 173.947 2.277 RESID 408 (L): CA 52.265 52.265 52.449 -0.184 RESID 408 (L): H 7.892 7.892 7.421 0.471 RESID 409 (Q): N 123.541 123.541 124.161 -0.620 RESID 409 (Q): HA 4.233 4.233 4.740 -0.507 RESID 409 (Q): C 173.000 173.000 175.180 -2.180 RESID 409 (Q): CA 54.284 54.284 54.620 -0.336 RESID 409 (Q): H 8.375 8.375 8.457 -0.082 RESID 410 (E): N 117.179 117.179 120.610 -3.431 RESID 410 (E): C 176.800 176.800 176.350 0.450 RESID 410 (E): CA 56.809 56.809 57.190 -0.381 RESID 410 (E): H 8.864 8.864 9.174 -0.310 RESID 414 (Y): N 128.783 128.783 123.989 4.794 RESID 414 (Y): HA 5.192 5.192 5.378 -0.186 RESID 414 (Y): C 176.827 176.827 176.229 0.598 RESID 414 (Y): CA 57.212 57.212 57.793 -0.581 RESID 414 (Y): H 9.145 9.145 8.504 0.641 RESID 415 (S): N 117.388 117.388 114.736 2.652 RESID 415 (S): HA 5.049 5.049 5.141 -0.092 RESID 415 (S): C 170.913 170.913 172.016 -1.103 RESID 415 (S): CA 57.482 57.482 58.066 -0.584 RESID 415 (S): H 9.192 9.192 9.164 0.028 RESID 416 (V): N 119.557 119.557 120.989 -1.432 RESID 416 (V): C 172.653 172.653 173.777 -1.124 RESID 416 (V): CA 59.703 59.703 59.644 0.059 RESID 416 (V): H 8.761 8.761 8.787 -0.026 RESID 417 (F): N 127.341 127.341 129.017 -1.676 RESID 417 (F): HA 4.267 4.267 4.615 -0.348 RESID 417 (F): C 174.925 174.925 174.780 0.145 RESID 417 (F): CA 58.458 58.458 59.392 -0.934 RESID 417 (F): H 7.150 7.150 8.416 -1.266 RESID 418 (Q): N 122.834 122.834 121.134 1.700 RESID 418 (Q): HA 4.125 4.125 4.756 -0.631 RESID 418 (Q): C 176.038 176.038 175.062 0.976 RESID 418 (Q): CA 53.679 53.679 53.931 -0.252 RESID 418 (Q): H 8.693 8.693 7.721 0.972 RESID 419 (D): N 119.994 119.994 120.369 -0.375 RESID 419 (D): HA 4.964 4.964 4.693 0.271 RESID 419 (D): C 178.218 178.218 176.702 1.516 RESID 419 (D): CA 54.991 54.991 55.428 -0.437 RESID 419 (D): H 8.425 8.425 8.504 -0.079 RESID 420 (G): N 107.499 107.499 109.078 -1.579 RESID 420 (G): C 174.415 174.415 173.029 1.386 RESID 420 (G): CA 44.735 44.735 43.771 0.964 RESID 420 (G): H 8.112 8.112 8.913 -0.801 RESID 421 (S): N 115.128 115.128 114.045 1.083 RESID 421 (S): C 176.177 176.177 176.340 -0.163 RESID 421 (S): CA 57.515 57.515 57.641 -0.126 RESID 421 (S): H 8.016 8.016 8.383 -0.367 RESID 426 (F): N 115.968 115.968 115.752 0.216 RESID 426 (F): HA 4.525 4.525 4.592 -0.067 RESID 426 (F): C 173.511 173.511 175.029 -1.518 RESID 426 (F): CA 56.707 56.707 57.681 -0.974 RESID 426 (F): H 7.817 7.817 7.662 0.155 RESID 427 (A): N 124.435 124.435 121.102 3.333 RESID 427 (A): HA 4.219 4.219 4.851 -0.632 RESID 427 (A): C 173.835 173.835 174.316 -0.481 RESID 427 (A): CA 48.933 48.933 49.462 -0.529 RESID 427 (A): H 7.451 7.451 7.648 -0.197 RESID 429 (F): N 122.819 122.819 121.937 0.882 RESID 429 (F): HA 4.795 4.795 4.741 0.054 RESID 429 (F): C 173.232 173.232 174.715 -1.483 RESID 429 (F): CA 55.556 55.556 55.769 -0.213 RESID 429 (F): H 8.009 8.009 8.105 -0.096 RESID 430 (I): N 127.916 127.916 125.037 2.879 RESID 430 (I): HA 3.992 3.992 3.732 0.260 RESID 430 (I): C 175.459 175.459 175.356 0.103 RESID 430 (I): CA 60.443 60.443 62.169 -1.726 RESID 430 (I): H 8.069 8.069 7.643 0.426 RESID 431 (V): N 131.283 131.283 127.623 3.660 RESID 431 (V): HA 4.261 4.261 4.334 -0.073 RESID 431 (V): C 173.580 173.580 173.876 -0.296 RESID 431 (V): CA 58.828 58.828 58.382 0.446 RESID 431 (V): H 8.332 8.332 8.222 0.110 RESID 434 (S): N 121.965 121.965 118.841 3.124 RESID 434 (S): C 174.529 174.529 173.953 0.576 RESID 434 (S): H 8.546 8.546 8.577 -0.031 RESID 438 (C): N 126.863 126.863 127.620 -0.757 RESID 438 (C): C 173.441 173.441 173.161 0.280 RESID 438 (C): CA 58.256 58.256 59.370 -1.114 RESID 438 (C): H 8.557 8.557 8.571 -0.014 RESID 440 (D): N 123.283 123.283 120.660 2.623 RESID 440 (D): HA 4.550 4.550 4.781 -0.231 RESID 440 (D): C 175.505 175.505 175.898 -0.393 RESID 440 (D): CA 55.227 55.227 54.786 0.441 RESID 440 (D): H 9.027 9.027 9.131 -0.104 RESID 441 (R): N 116.407 116.407 118.849 -2.442 RESID 441 (R): HA 4.316 4.316 4.876 -0.560 RESID 441 (R): C 173.858 173.858 173.332 0.526 RESID 441 (R): CA 54.486 54.486 55.946 -1.460 RESID 441 (R): H 6.962 6.962 7.350 -0.388 RESID 442 (V): N 123.155 123.155 125.655 -2.500 RESID 442 (V): C 174.967 174.967 175.209 -0.242 RESID 442 (V): CA 60.174 60.174 60.465 -0.291 RESID 442 (V): H 8.689 8.689 8.767 -0.078 RESID 443 (G): N 114.213 114.213 114.244 -0.031 RESID 443 (G): C 171.584 171.584 172.458 -0.874 RESID 443 (G): CA 44.827 44.827 43.759 1.068 RESID 443 (G): H 9.100 9.100 8.859 0.241 RESID 444 (V): N 126.435 126.435 125.524 0.911 RESID 444 (V): HA 4.123 4.123 4.625 -0.502 RESID 444 (V): C 171.856 171.856 173.661 -1.805 RESID 444 (V): CA 60.712 60.712 60.445 0.267 RESID 444 (V): H 8.485 8.485 8.333 0.152 RESID 445 (F): N 122.110 122.110 128.801 -6.691 RESID 445 (F): HA 4.580 4.580 5.421 -0.841 RESID 445 (F): C 174.598 174.598 173.470 1.128 RESID 445 (F): CA 53.174 53.174 54.709 -1.535 RESID 445 (F): H 8.441 8.441 8.644 -0.203 RESID 446 (V): N 130.057 130.057 127.297 2.760 RESID 446 (V): HA 4.275 4.275 4.623 -0.348 RESID 446 (V): C 172.086 172.086 173.500 -1.414 RESID 446 (V): CA 59.837 59.837 60.771 -0.934 RESID 446 (V): H 9.139 9.139 8.841 0.298 RESID 447 (D): N 124.791 124.791 127.375 -2.584 RESID 447 (D): HA 4.491 4.491 4.748 -0.257 RESID 447 (D): C 176.456 176.456 176.360 0.096 RESID 447 (D): CA 51.794 51.794 51.356 0.438 RESID 447 (D): H 7.608 7.608 8.417 -0.809 RESID 448 (Y): N 125.168 125.168 126.272 -1.104 RESID 448 (Y): HA 3.793 3.793 4.014 -0.221 RESID 448 (Y): C 177.894 177.894 176.874 1.020 RESID 448 (Y): CA 61.688 61.688 63.045 -1.357 RESID 448 (Y): H 8.778 8.778 7.902 0.876 RESID 449 (E): N 116.788 116.788 116.512 0.276 RESID 449 (E): HA 3.967 3.967 3.994 -0.027 RESID 449 (E): C 178.520 178.520 178.228 0.292 RESID 449 (E): CA 60.578 60.578 59.151 1.427 RESID 449 (E): H 8.003 8.003 8.810 -0.807 RESID 450 (A): N 119.184 119.184 118.541 0.643 RESID 450 (A): HA 4.026 4.026 4.205 -0.179 RESID 450 (A): C 176.664 176.664 177.123 -0.459 RESID 450 (A): CA 51.895 51.895 52.527 -0.632 RESID 450 (A): H 7.695 7.695 8.405 -0.710 RESID 451 (C): N 112.485 112.485 115.652 -3.167 RESID 451 (C): C 173.047 173.047 172.871 0.176 RESID 451 (C): CA 59.063 59.063 59.613 -0.550 RESID 451 (C): H 7.880 7.880 8.393 -0.513 RESID 452 (T): N 106.985 106.985 110.094 -3.109 RESID 452 (T): C 173.335 173.335 173.019 0.316 RESID 452 (T): CA 58.727 58.727 60.035 -1.308 RESID 452 (T): H 7.623 7.623 7.405 0.218 RESID 453 (V): N 119.085 119.085 125.109 -6.024 RESID 453 (V): C 174.741 174.741 174.974 -0.233 RESID 453 (V): CA 61.756 61.756 61.013 0.744 RESID 453 (V): H 7.900 7.900 8.636 -0.736 RESID 454 (S): N 121.792 121.792 123.063 -1.271 RESID 454 (S): C 170.888 170.888 173.094 -2.206 RESID 454 (S): CA 57.482 57.482 56.920 0.562 RESID 454 (S): H 9.034 9.034 8.876 0.158 RESID 455 (F): N 117.889 117.889 120.495 -2.606 RESID 455 (F): C 175.064 175.064 174.466 0.598 RESID 455 (F): CA 55.361 55.361 56.148 -0.787 RESID 455 (F): H 8.076 8.076 8.837 -0.761 RESID 456 (F): N 121.297 121.297 121.449 -0.152 RESID 456 (F): C 175.018 175.018 175.420 -0.402 RESID 456 (F): CA 56.808 56.808 56.473 0.335 RESID 456 (F): H 10.023 10.023 9.322 0.701 RESID 457 (N): N 120.535 120.535 122.444 -1.909 RESID 457 (N): HA 4.591 4.591 5.117 -0.526 RESID 457 (N): C 175.157 175.157 176.056 -0.899 RESID 457 (N): CA 51.659 51.659 50.593 1.066 RESID 457 (N): H 9.646 9.646 8.923 0.723 RESID 458 (I): N 124.615 124.615 124.219 0.396 RESID 458 (I): C 176.548 176.548 177.352 -0.804 RESID 458 (I): CA 62.698 62.698 63.811 -1.113 RESID 458 (I): H 7.792 7.792 8.038 -0.246 RESID 459 (T): N 114.704 114.704 112.228 2.476 RESID 459 (T): HA 4.004 4.004 4.088 -0.084 RESID 459 (T): C 173.719 173.719 175.025 -1.306 RESID 459 (T): CA 64.549 64.549 64.875 -0.326 RESID 459 (T): H 7.382 7.382 7.831 -0.449 RESID 460 (N): N 119.172 119.172 119.123 0.049 RESID 460 (N): HA 4.770 4.770 4.906 -0.136 RESID 460 (N): C 173.835 173.835 174.244 -0.409 RESID 460 (N): CA 49.674 49.674 51.181 -1.507 RESID 460 (N): H 7.079 7.079 8.520 -1.441 RESID 461 (H): N 111.334 111.334 116.901 -5.567 RESID 461 (H): HA 3.942 3.942 4.042 -0.100 RESID 461 (H): C 174.114 174.114 174.898 -0.784 RESID 461 (H): CA 57.313 57.313 57.720 -0.407 RESID 461 (H): H 7.350 7.350 7.787 -0.437 RESID 462 (G): N 105.400 105.400 105.771 -0.371 RESID 462 (G): C 173.603 173.603 174.465 -0.862 RESID 462 (G): CA 47.486 47.486 45.534 1.952 RESID 462 (G): H 7.818 7.818 7.916 -0.098 RESID 463 (F): N 120.249 120.249 118.831 1.418 RESID 463 (F): HA 4.423 4.423 4.539 -0.116 RESID 463 (F): C 176.502 176.502 176.445 0.057 RESID 463 (F): CA 57.549 57.549 57.928 -0.379 RESID 463 (F): H 7.626 7.626 8.079 -0.453 RESID 464 (L): N 125.969 125.969 125.286 0.683 RESID 464 (L): C 176.780 176.780 176.303 0.477 RESID 464 (L): CA 56.068 56.068 56.141 -0.073 RESID 464 (L): H 8.561 8.561 8.684 -0.123 RESID 465 (I): N 126.876 126.876 126.629 0.247 RESID 465 (I): C 175.528 175.528 175.254 0.274 RESID 465 (I): CA 63.169 63.169 63.642 -0.473 RESID 465 (I): H 9.330 9.330 8.963 0.367 RESID 466 (Y): N 115.047 115.047 117.723 -2.676 RESID 466 (Y): HA 4.068 4.068 4.632 -0.564 RESID 466 (Y): C 171.006 171.006 172.739 -1.733 RESID 466 (Y): CA 59.097 59.097 57.182 1.915 RESID 466 (Y): H 7.212 7.212 7.533 -0.321 RESID 467 (K): N 127.911 127.911 124.136 3.775 RESID 467 (K): C 175.273 175.273 174.380 0.893 RESID 467 (K): CA 54.520 54.520 55.276 -0.756 RESID 467 (K): H 6.811 6.811 7.072 -0.261 RESID 468 (F): N 126.383 126.383 126.543 -0.160 RESID 468 (F): HA 4.632 4.632 4.775 -0.143 RESID 468 (F): C 175.336 175.336 174.701 0.635 RESID 468 (F): CA 58.289 58.289 58.648 -0.359 RESID 468 (F): H 9.651 9.651 9.461 0.190 RESID 469 (S): N 115.506 115.506 117.149 -1.643 RESID 469 (S): HA 4.837 4.837 4.829 0.008 RESID 469 (S): C 172.861 172.861 173.957 -1.096 RESID 469 (S): CA 56.707 56.707 57.657 -0.950 RESID 469 (S): H 8.485 8.485 8.540 -0.055 RESID 470 (Q): N 117.133 117.133 118.409 -1.276 RESID 470 (Q): HA 3.629 3.629 3.800 -0.171 RESID 470 (Q): C 176.015 176.015 174.758 1.257 RESID 470 (Q): CA 56.472 56.472 56.716 -0.244 RESID 470 (Q): H 9.298 9.298 8.537 0.761 RESID 471 (C): N 116.032 116.032 118.456 -2.424 RESID 471 (C): C 175.899 175.899 175.493 0.406 RESID 471 (C): CA 60.039 60.039 58.615 1.424 RESID 471 (C): H 7.876 7.876 7.569 0.307 RESID 472 (S): N 118.074 118.074 120.476 -2.402 RESID 472 (S): HA 4.194 4.194 4.407 -0.213 RESID 472 (S): C 174.392 174.392 173.791 0.601 RESID 472 (S): CA 56.337 56.337 58.438 -2.101 RESID 472 (S): H 8.561 8.561 9.017 -0.456 RESID 473 (F): N 125.605 125.605 126.673 -1.068 RESID 473 (F): HA 4.825 4.825 4.529 0.296 RESID 473 (F): C 175.157 175.157 175.616 -0.459 RESID 473 (F): CA 52.534 52.534 54.828 -2.295 RESID 473 (F): H 7.275 7.275 7.964 -0.689 RESID 477 (V): N 111.123 111.123 117.646 -6.523 RESID 477 (V): C 173.279 173.279 174.067 -0.788 RESID 477 (V): CA 58.626 58.626 59.517 -0.891 RESID 477 (V): H 7.959 7.959 7.727 0.232 RESID 478 (F): N 114.592 114.592 118.673 -4.081 RESID 478 (F): CA 54.957 54.957 54.397 0.560 RESID 478 (F): H 8.774 8.774 9.592 -0.818 RESID 480 (Y): N 121.836 121.836 126.467 -4.631 RESID 480 (Y): HA 5.142 5.142 5.119 0.023 RESID 480 (Y): C 174.693 174.693 174.448 0.245 RESID 480 (Y): CA 57.078 57.078 57.172 -0.094 RESID 480 (Y): H 8.356 8.356 8.345 0.011 RESID 481 (L): N 129.065 129.065 127.423 1.642 RESID 481 (L): HA 4.605 4.605 4.855 -0.250 RESID 481 (L): C 174.137 174.137 174.532 -0.395 RESID 481 (L): CA 55.563 55.563 54.156 1.407 RESID 481 (L): H 8.261 8.261 7.906 0.355 RESID 482 (N): N 114.217 114.217 119.285 -5.068 RESID 482 (N): CA 49.505 49.505 50.580 -1.075 RESID 482 (N): H 8.007 8.007 8.154 -0.147 RESID 487 (T): N 121.563 121.563 119.500 2.063 RESID 487 (T): HA 4.044 4.044 4.159 -0.115 RESID 487 (T): C 174.206 174.206 174.708 -0.502 RESID 487 (T): CA 63.203 63.203 63.168 0.035 RESID 487 (T): H 8.265 8.265 8.297 -0.032 RESID 488 (V): N 129.507 129.507 125.012 4.495 RESID 488 (V): C 174.832 174.832 174.731 0.101 RESID 488 (V): CA 61.419 61.419 59.925 1.494 RESID 488 (V): H 8.737 8.737 7.465 1.272 RESID 490 (M): N 116.897 116.897 122.962 -6.065 RESID 490 (M): HA 5.073 5.073 5.248 -0.175 RESID 490 (M): C 175.180 175.180 175.387 -0.207 RESID 490 (M): CA 53.712 53.712 54.256 -0.544 RESID 490 (M): H 8.545 8.545 8.718 -0.173 RESID 491 (T): N 117.791 117.791 119.676 -1.885 RESID 491 (T): HA 4.977 4.977 5.008 -0.031 RESID 491 (T): C 173.981 173.981 174.297 -0.316 RESID 491 (T): CA 62.058 62.058 61.052 1.006 RESID 491 (T): H 8.312 8.312 8.315 -0.003 RESID 492 (L): N 129.237 129.237 123.842 5.395 RESID 492 (L): HA 4.756 4.756 5.196 -0.440 RESID 492 (L): C 176.131 176.131 176.848 -0.717 RESID 492 (L): CA 55.294 55.294 53.823 1.471 RESID 492 (L): H 9.048 9.048 8.244 0.804 RESID 493 (C): N 122.012 122.012 121.561 0.451 RESID 493 (C): HA 4.577 4.577 4.025 0.552 RESID 493 (C): C 174.531 174.531 174.127 0.404 RESID 493 (C): CA 58.188 58.188 62.642 -4.454 RESID 493 (C): H 8.609 8.609 8.873 -0.264 RESID 494 (S): N 120.249 120.249 111.636 8.613 RESID 494 (S): C 171.632 171.632 171.874 -0.242 RESID 494 (S): CA 56.909 56.909 58.198 -1.289 RESID 494 (S): H 8.665 8.665 8.395 0.270 N HA C CA CB H RESID 293 (L): 2.762 ----- -0.436 -0.112 ----- 0.051 RESID 294 (T): -1.297 0.200 0.822 -0.367 ----- 0.064 RESID 295 (D): -0.058 -0.269 -0.795 0.379 ----- -0.465 RESID 296 (A): -0.631 0.662 -0.457 0.796 ----- 0.236 RESID 297 (R): -4.008 ----- 0.078 0.544 ----- 0.044 RESID 298 (R): 0.369 -0.075 -0.106 0.107 ----- -0.044 RESID 299 (Y): 2.014 0.113 0.469 0.813 ----- 0.361 RESID 300 (W): 0.137 -0.755 0.491 0.087 ----- -0.562 RESID 302 (D): -1.179 -0.112 -1.024 -1.133 ----- -0.109 RESID 303 (V): 0.113 -0.087 -0.953 0.980 ----- -0.215 RESID 304 (T): -4.705 -0.184 -0.147 -1.736 ----- 0.039 RESID 305 (L): -3.615 -0.180 -1.012 -0.289 ----- 0.455 RESID 306 (A): -2.060 -0.360 0.485 -0.171 ----- 0.124 RESID 307 (T): -1.574 0.106 0.491 -0.683 ----- -0.225 RESID 308 (N): -5.526 -0.075 0.361 0.733 ----- -0.027 RESID 327 (P): ----- -0.002 -0.852 0.114 -0.420 ----- RESID 328 (Q): 1.560 -0.045 -0.594 -1.762 -0.482 -0.409 RESID 329 (I): 7.782 -0.120 1.638 -0.910 0.626 0.092 RESID 330 (M): 4.297 0.116 0.425 -1.746 1.836 0.005 RESID 331 (Y): 5.283 0.302 -0.388 -1.833 2.067 -0.274 RESID 332 (Q): 6.020 -0.241 -0.976 -0.667 -0.389 0.410 RESID 333 (A): 1.157 0.272 -0.113 -1.813 -0.696 0.610 RESID 334 (P): ----- -0.019 ----- 0.209 -0.102 ----- RESID 335 (G): 2.437 ----- 0.015 0.199 ----- 0.281 RESID 336 (T): -5.505 -0.462 -0.250 0.185 0.666 -0.483 RESID 337 (L): 4.333 0.572 -0.953 -2.562 2.884 0.281 RESID 338 (F): 2.182 0.418 -1.662 -2.760 0.492 0.812 RESID 339 (T): 2.165 0.013 -1.434 -3.194 1.504 -0.444 RESID 340 (F): 9.053 -0.192 1.226 1.863 1.616 0.707 RESID 341 (P): ----- 0.198 ----- -0.341 0.692 ----- RESID 342 (S): -2.025 0.006 -1.264 -2.464 0.537 -0.036 RESID 343 (L): 7.732 0.159 -0.378 -1.496 0.489 0.416 RESID 344 (T): 1.789 -0.230 -0.839 -1.205 -0.614 0.214 RESID 345 (N): -0.105 0.064 -2.327 -3.144 -0.257 -0.517 RESID 346 (F): 0.472 0.414 -1.114 -3.188 0.691 -0.811 RESID 347 (N): 9.612 ----- ----- 2.438 ----- -0.185 RESID 353 (L): -0.269 -0.938 1.290 -0.603 ----- -0.250 RESID 354 (G): -3.892 ----- -1.551 -0.144 ----- -0.030 RESID 355 (S): 1.041 -0.249 -0.823 0.215 ----- 0.200 RESID 356 (Q): 1.424 -0.170 -0.600 0.000 ----- -0.061 RESID 357 (S): 1.658 1.149 -0.142 -0.523 ----- -0.289 RESID 358 (I): 1.377 ----- 0.134 0.152 ----- 0.715 RESID 359 (T): -2.375 0.609 -1.081 -0.880 ----- -0.132 RESID 360 (S): -2.726 -0.358 0.541 -0.524 ----- -0.002 RESID 361 (G): 4.613 ----- -1.037 0.380 ----- 1.730 RESID 362 (K): -2.383 ----- -0.199 -0.669 ----- -0.743 RESID 363 (H): -0.958 -0.506 -0.993 1.331 ----- -0.289 RESID 364 (Y): 1.104 ----- -0.126 -0.915 ----- -0.640 RESID 365 (W): -0.832 ----- -1.376 1.833 ----- 0.036 RESID 367 (V): 0.778 -0.007 0.471 -0.475 ----- 0.001 RESID 368 (D): 0.104 ----- -0.159 0.751 ----- 0.662 RESID 369 (V): -2.336 ----- 0.874 -1.019 ----- 0.661 RESID 370 (S): 3.646 ----- -0.020 1.536 ----- 0.294 RESID 371 (K): -5.222 ----- 0.225 0.457 ----- -0.151 RESID 372 (K): -1.924 ----- 0.353 1.415 ----- 0.290 RESID 373 (S): 5.630 -0.151 -0.780 0.962 ----- 1.194 RESID 374 (A): -0.604 ----- -0.522 -0.625 ----- -0.309 RESID 375 (W): -6.652 ----- 2.806 0.398 ----- 0.195 RESID 376 (I): -3.251 ----- 0.572 0.792 ----- 0.102 RESID 377 (L): 1.004 ----- -0.999 1.300 ----- 0.762 RESID 378 (G): -4.386 ----- -0.966 0.577 ----- -0.368 RESID 379 (V): 9.597 -1.077 -1.138 -0.911 ----- 0.663 RESID 380 (C): -1.210 ----- 0.119 -0.449 ----- 0.033 RESID 381 (A): 2.696 -0.046 0.167 1.190 ----- 1.484 RESID 382 (G): 3.220 ----- 0.921 -1.036 ----- 0.923 RESID 383 (F): -1.200 -0.349 1.207 0.167 ----- 0.148 RESID 394 (N): -3.701 -0.253 0.173 0.087 ----- -0.731 RESID 395 (E): 1.338 ----- 0.541 -0.206 ----- -0.202 RESID 396 (N): 0.497 -0.127 -0.235 -1.088 ----- 0.576 RESID 397 (Y): -3.500 0.707 -1.535 -2.743 ----- -1.072 RESID 398 (Q): -5.978 ----- 0.994 0.475 ----- -2.256 RESID 400 (K): 5.563 0.032 -0.022 0.164 ----- 2.789 RESID 401 (Y): 2.534 -0.987 0.946 -2.224 ----- 0.094 RESID 402 (G): 1.010 ----- -0.719 1.145 ----- 0.979 RESID 403 (Y): -2.807 ----- -1.825 0.827 ----- -0.463 RESID 404 (W): -1.617 ----- 0.804 1.784 ----- -0.635 RESID 405 (V): 0.581 ----- 0.348 -0.741 ----- 2.103 RESID 406 (I): -4.117 ----- 0.311 0.267 ----- -0.254 RESID 407 (G): -3.001 ----- -1.557 2.050 ----- 0.205 RESID 408 (L): -1.289 ----- 2.277 -0.184 ----- 0.471 RESID 409 (Q): -0.620 -0.507 -2.180 -0.336 ----- -0.082 RESID 410 (E): -3.431 ----- 0.450 -0.381 ----- -0.310 RESID 414 (Y): 4.794 -0.186 0.598 -0.581 ----- 0.641 RESID 415 (S): 2.652 -0.092 -1.103 -0.584 ----- 0.028 RESID 416 (V): -1.432 ----- -1.124 0.059 ----- -0.026 RESID 417 (F): -1.676 -0.348 0.145 -0.934 ----- -1.266 RESID 418 (Q): 1.700 -0.631 0.976 -0.252 ----- 0.972 RESID 419 (D): -0.375 0.271 1.516 -0.437 ----- -0.079 RESID 420 (G): -1.579 ----- 1.386 0.964 ----- -0.801 RESID 421 (S): 1.083 ----- -0.163 -0.126 ----- -0.367 RESID 426 (F): 0.216 -0.067 -1.518 -0.974 ----- 0.155 RESID 427 (A): 3.333 -0.632 -0.481 -0.529 ----- -0.197 RESID 429 (F): 0.882 0.054 -1.483 -0.213 ----- -0.096 RESID 430 (I): 2.879 0.260 0.103 -1.726 ----- 0.426 RESID 431 (V): 3.660 -0.073 -0.296 0.446 ----- 0.110 RESID 434 (S): 3.124 ----- 0.576 ----- ----- -0.031 RESID 438 (C): -0.757 ----- 0.280 -1.114 ----- -0.014 RESID 440 (D): 2.623 -0.231 -0.393 0.441 ----- -0.104 RESID 441 (R): -2.442 -0.560 0.526 -1.460 ----- -0.388 RESID 442 (V): -2.500 ----- -0.242 -0.291 ----- -0.078 RESID 443 (G): -0.031 ----- -0.874 1.068 ----- 0.241 RESID 444 (V): 0.911 -0.502 -1.805 0.267 ----- 0.152 RESID 445 (F): -6.691 -0.841 1.128 -1.535 ----- -0.203 RESID 446 (V): 2.760 -0.348 -1.414 -0.934 ----- 0.298 RESID 447 (D): -2.584 -0.257 0.096 0.438 ----- -0.809 RESID 448 (Y): -1.104 -0.221 1.020 -1.357 ----- 0.876 RESID 449 (E): 0.276 -0.027 0.292 1.427 ----- -0.807 RESID 450 (A): 0.643 -0.179 -0.459 -0.632 ----- -0.710 RESID 451 (C): -3.167 ----- 0.176 -0.550 ----- -0.513 RESID 452 (T): -3.109 ----- 0.316 -1.308 ----- 0.218 RESID 453 (V): -6.024 ----- -0.233 0.744 ----- -0.736 RESID 454 (S): -1.271 ----- -2.206 0.562 ----- 0.158 RESID 455 (F): -2.606 ----- 0.598 -0.787 ----- -0.761 RESID 456 (F): -0.152 ----- -0.402 0.335 ----- 0.701 RESID 457 (N): -1.909 -0.526 -0.899 1.066 ----- 0.723 RESID 458 (I): 0.396 ----- -0.804 -1.113 ----- -0.246 RESID 459 (T): 2.476 -0.084 -1.306 -0.326 ----- -0.449 RESID 460 (N): 0.049 -0.136 -0.409 -1.507 ----- -1.441 RESID 461 (H): -5.567 -0.100 -0.784 -0.407 ----- -0.437 RESID 462 (G): -0.371 ----- -0.862 1.952 ----- -0.098 RESID 463 (F): 1.418 -0.116 0.057 -0.379 ----- -0.453 RESID 464 (L): 0.683 ----- 0.477 -0.073 ----- -0.123 RESID 465 (I): 0.247 ----- 0.274 -0.473 ----- 0.367 RESID 466 (Y): -2.676 -0.564 -1.733 1.915 ----- -0.321 RESID 467 (K): 3.775 ----- 0.893 -0.756 ----- -0.261 RESID 468 (F): -0.160 -0.143 0.635 -0.359 ----- 0.190 RESID 469 (S): -1.643 0.008 -1.096 -0.950 ----- -0.055 RESID 470 (Q): -1.276 -0.171 1.257 -0.244 ----- 0.761 RESID 471 (C): -2.424 ----- 0.406 1.424 ----- 0.307 RESID 472 (S): -2.402 -0.213 0.601 -2.101 ----- -0.456 RESID 473 (F): -1.068 0.296 -0.459 -2.295 ----- -0.689 RESID 477 (V): -6.523 ----- -0.788 -0.891 ----- 0.232 RESID 478 (F): -4.081 ----- ----- 0.560 ----- -0.818 RESID 480 (Y): -4.631 0.023 0.245 -0.094 ----- 0.011 RESID 481 (L): 1.642 -0.250 -0.395 1.407 ----- 0.355 RESID 482 (N): -5.068 ----- ----- -1.075 ----- -0.147 RESID 487 (T): 2.063 -0.115 -0.502 0.035 ----- -0.032 RESID 488 (V): 4.495 ----- 0.101 1.494 ----- 1.272 RESID 490 (M): -6.065 -0.175 -0.207 -0.544 ----- -0.173 RESID 491 (T): -1.885 -0.031 -0.316 1.006 ----- -0.003 RESID 492 (L): 5.395 -0.440 -0.717 1.471 ----- 0.804 RESID 493 (C): 0.451 0.552 0.404 -4.454 ----- -0.264 RESID 494 (S): 8.613 ----- -0.242 -1.289 ----- 0.270 DATA CS_STAT_INFO N RMS: 3.406 ppm Count: 141 Average Difference: 0.029 +/- 3.418 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 102 Average Difference: 0.135 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 139 Average Difference: 0.184 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 143 Average Difference: 0.264 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 19 Average Difference: -0.586 +/- 1.010 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 141 Average Difference: -0.032 +/- 0.626 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 292 (E): N 122.345 122.345 122.805 -0.460 RESID 292 (E): HA 3.992 3.992 3.988 0.004 RESID 292 (E): C 178.218 178.218 177.679 0.539 RESID 292 (E): CA 58.828 58.828 59.543 -0.715 RESID 292 (E): H 8.831 8.831 8.521 0.310 RESID 293 (L): N 121.001 121.001 118.465 2.536 RESID 293 (L): C 177.175 177.175 177.571 -0.396 RESID 293 (L): CA 57.044 57.044 57.234 -0.190 RESID 293 (L): H 7.976 7.976 7.981 -0.005 RESID 294 (T): N 113.069 113.069 114.210 -1.141 RESID 294 (T): HA 3.916 3.916 3.703 0.213 RESID 294 (T): C 176.200 176.200 175.182 1.018 RESID 294 (T): CA 66.164 66.164 66.294 -0.130 RESID 294 (T): H 7.535 7.535 7.485 0.050 RESID 295 (D): N 119.926 119.926 119.916 0.010 RESID 295 (D): HA 4.085 4.085 4.344 -0.259 RESID 295 (D): C 177.314 177.314 177.959 -0.645 RESID 295 (D): CA 56.808 56.808 56.361 0.447 RESID 295 (D): H 7.530 7.530 7.956 -0.426 RESID 296 (A): N 121.726 121.726 122.357 -0.631 RESID 296 (A): HA 4.109 4.109 3.447 0.662 RESID 296 (A): C 178.659 178.659 179.116 -0.457 RESID 296 (A): CA 54.655 54.655 53.859 0.796 RESID 296 (A): H 7.227 7.227 6.991 0.236 RESID 297 (R): N 112.468 112.468 116.477 -4.009 RESID 297 (R): C 178.033 178.033 177.955 0.078 RESID 297 (R): CA 58.424 58.424 57.880 0.544 RESID 297 (R): H 7.370 7.370 7.327 0.043 RESID 298 (R): N 118.926 118.926 118.558 0.368 RESID 298 (R): HA 3.832 3.832 3.907 -0.075 RESID 298 (R): C 176.827 176.827 176.933 -0.106 RESID 298 (R): CA 58.289 58.289 58.183 0.106 RESID 298 (R): H 7.059 7.059 7.103 -0.044 RESID 299 (Y): N 118.201 118.201 116.188 2.013 RESID 299 (Y): HA 4.853 4.853 4.740 0.113 RESID 299 (Y): C 174.832 174.832 174.363 0.469 RESID 299 (Y): CA 56.943 56.943 56.130 0.813 RESID 299 (Y): H 7.800 7.800 7.440 0.360 RESID 300 (W): N 123.427 123.427 123.190 0.237 RESID 300 (W): HA 4.577 4.577 5.320 -0.743 RESID 300 (W): C 177.082 177.082 176.760 0.322 RESID 300 (W): CA 58.558 58.558 58.559 -0.001 RESID 300 (W): H 7.122 7.122 7.659 -0.537 RESID 302 (D): N 122.160 122.160 123.824 -1.664 RESID 302 (D): HA 4.605 4.605 4.750 -0.145 RESID 302 (D): C 174.786 174.786 175.811 -1.025 RESID 302 (D): CA 53.005 53.005 53.983 -0.978 RESID 302 (D): H 8.496 8.496 8.588 -0.092 RESID 303 (V): N 126.934 126.934 126.388 0.546 RESID 303 (V): HA 4.096 4.096 4.171 -0.075 RESID 303 (V): C 174.670 174.670 175.549 -0.879 RESID 303 (V): CA 62.429 62.429 61.121 1.308 RESID 303 (V): H 7.877 7.877 8.094 -0.217 RESID 304 (T): N 114.829 114.829 118.691 -3.862 RESID 304 (T): HA 4.536 4.536 4.797 -0.261 RESID 304 (T): C 173.951 173.951 174.140 -0.189 RESID 304 (T): CA 58.592 58.592 59.952 -1.359 RESID 304 (T): H 8.321 8.321 8.275 0.046 RESID 305 (L): N 121.392 121.392 125.002 -3.610 RESID 305 (L): HA 4.322 4.322 4.502 -0.180 RESID 305 (L): C 175.876 175.876 176.890 -1.014 RESID 305 (L): CA 54.526 54.526 54.815 -0.288 RESID 305 (L): H 8.967 8.967 8.512 0.455 RESID 306 (A): N 124.039 124.039 126.095 -2.056 RESID 306 (A): HA 4.385 4.385 4.748 -0.363 RESID 306 (A): C 177.360 177.360 176.877 0.483 RESID 306 (A): CA 50.515 50.515 50.688 -0.173 RESID 306 (A): H 8.409 8.409 8.287 0.122 RESID 307 (T): N 114.041 114.041 116.177 -2.136 RESID 307 (T): HA 4.398 4.398 4.269 0.129 RESID 307 (T): C 174.206 174.206 173.799 0.407 RESID 307 (T): CA 61.722 61.722 62.455 -0.733 RESID 307 (T): H 8.146 8.146 8.403 -0.257 RESID 308 (N): N 119.841 119.841 123.801 -3.960 RESID 308 (N): HA 4.687 4.687 4.879 -0.192 RESID 308 (N): C 174.577 174.577 174.922 -0.345 RESID 308 (N): CA 52.871 52.871 52.197 0.674 RESID 308 (N): H 8.470 8.470 8.440 0.030 RESID 327 (P): HA 4.207 4.207 4.465 -0.258 RESID 327 (P): C 176.641 176.641 177.625 -0.984 RESID 327 (P): CA 63.443 63.443 62.317 1.126 RESID 327 (P): CB 31.714 31.714 32.378 -0.664 RESID 328 (Q): N 118.424 118.424 117.208 1.216 RESID 328 (Q): HA 4.111 4.111 4.269 -0.158 RESID 328 (Q): C 175.853 175.853 176.072 -0.219 RESID 328 (Q): CA 56.136 56.136 57.639 -1.503 RESID 328 (Q): CB 28.981 28.981 29.148 -0.167 RESID 328 (Q): H 8.139 8.139 8.335 -0.196 RESID 329 (I): N 119.966 119.966 113.188 6.778 RESID 329 (I): HA 3.998 3.998 3.827 0.171 RESID 329 (I): C 175.690 175.690 174.035 1.655 RESID 329 (I): CA 60.601 60.601 61.709 -1.107 RESID 329 (I): CB 38.274 38.274 38.371 -0.097 RESID 329 (I): H 7.688 7.688 7.665 0.023 RESID 330 (M): N 123.189 123.189 117.936 5.253 RESID 330 (M): HA 4.286 4.286 4.147 0.139 RESID 330 (M): C 175.389 175.389 174.725 0.664 RESID 330 (M): CA 55.046 55.046 56.145 -1.099 RESID 330 (M): CB 32.499 32.499 30.300 2.199 RESID 330 (M): H 8.044 8.044 7.976 0.068 RESID 331 (Y): N 121.297 121.297 114.764 6.533 RESID 331 (Y): HA 4.398 4.398 4.102 0.296 RESID 331 (Y): C 174.879 174.879 174.664 0.215 RESID 331 (Y): CA 57.599 57.599 59.587 -1.988 RESID 331 (Y): CB 38.825 38.825 36.854 1.971 RESID 331 (Y): H 8.024 8.024 8.279 -0.255 RESID 332 (Q): N 122.431 122.431 117.925 4.506 RESID 332 (Q): HA 4.148 4.148 3.996 0.152 RESID 332 (Q): C 174.345 174.345 175.836 -1.491 RESID 332 (Q): CA 54.714 54.714 55.907 -1.193 RESID 332 (Q): CB 29.741 29.741 30.189 -0.449 RESID 332 (Q): H 7.894 7.894 7.470 0.424 RESID 333 (A): N 126.670 126.670 125.203 1.467 RESID 333 (A): HA 4.367 4.367 4.107 0.260 RESID 333 (A): C 175.459 175.459 176.462 -1.003 RESID 333 (A): CA 50.358 50.358 51.904 -1.546 RESID 333 (A): CB 17.603 17.603 18.201 -0.598 RESID 333 (A): H 8.141 8.141 7.632 0.509 RESID 334 (P): HA 4.273 4.273 4.230 0.043 RESID 334 (P): CA 63.318 63.318 62.925 0.393 RESID 334 (P): CB 31.697 31.697 30.907 0.790 RESID 335 (G): N 109.630 109.630 107.270 2.360 RESID 335 (G): C 174.322 174.322 175.043 -0.721 RESID 335 (G): CA 45.255 45.255 45.496 -0.241 RESID 335 (G): H 8.478 8.478 8.224 0.254 RESID 336 (T): N 113.015 113.015 117.998 -4.983 RESID 336 (T): HA 4.210 4.210 4.451 -0.241 RESID 336 (T): C 174.067 174.067 174.760 -0.693 RESID 336 (T): CA 61.547 61.547 63.943 -2.396 RESID 336 (T): CB 69.516 69.516 69.559 -0.043 RESID 336 (T): H 7.734 7.734 8.187 -0.453 RESID 337 (L): N 123.635 123.635 116.145 7.490 RESID 337 (L): HA 4.152 4.152 4.053 0.099 RESID 337 (L): C 176.618 176.618 177.310 -0.692 RESID 337 (L): CA 55.025 55.025 56.608 -1.583 RESID 337 (L): CB 42.098 42.098 40.432 1.666 RESID 337 (L): H 8.087 8.087 7.804 0.283 RESID 338 (F): N 120.255 120.255 118.630 1.625 RESID 338 (F): HA 4.496 4.496 4.448 0.048 RESID 338 (F): C 175.227 175.227 176.596 -1.369 RESID 338 (F): CA 57.234 57.234 60.748 -3.514 RESID 338 (F): CB 39.290 39.290 38.874 0.416 RESID 338 (F): H 8.017 8.017 8.596 -0.579 RESID 339 (T): N 115.141 115.141 112.589 2.552 RESID 339 (T): HA 4.137 4.137 4.075 0.062 RESID 339 (T): C 173.255 173.255 174.133 -0.878 RESID 339 (T): CA 61.244 61.244 63.771 -2.527 RESID 339 (T): CB 69.643 69.643 67.668 1.975 RESID 339 (T): H 7.741 7.741 8.086 -0.345 RESID 340 (F): N 122.603 122.603 114.194 8.409 RESID 340 (F): HA 4.571 4.571 4.780 -0.209 RESID 340 (F): C 173.858 173.858 172.609 1.249 RESID 340 (F): CA 56.874 56.874 55.103 1.771 RESID 340 (F): CB 39.250 39.250 37.584 1.666 RESID 340 (F): H 7.996 7.996 7.178 0.818 RESID 341 (P): HA 4.278 4.278 4.128 0.150 RESID 341 (P): CA 63.297 63.297 63.526 -0.229 RESID 341 (P): CB 31.190 31.190 30.698 0.492 RESID 342 (S): N 114.918 114.918 118.094 -3.176 RESID 342 (S): HA 4.334 4.334 4.289 0.045 RESID 342 (S): C 174.508 174.508 175.915 -1.407 RESID 342 (S): CA 58.019 58.019 61.087 -3.068 RESID 342 (S): CB 63.587 63.587 63.307 0.280 RESID 342 (S): H 8.119 8.119 8.033 0.086 RESID 343 (L): N 123.426 123.426 114.160 9.266 RESID 343 (L): HA 4.307 4.307 4.191 0.116 RESID 343 (L): C 177.314 177.314 177.922 -0.608 RESID 343 (L): CA 55.224 55.224 56.973 -1.749 RESID 343 (L): CB 41.934 41.934 41.563 0.370 RESID 343 (L): H 8.180 8.180 7.681 0.499 RESID 344 (T): N 112.921 112.921 110.912 2.009 RESID 344 (T): HA 4.144 4.144 4.353 -0.209 RESID 344 (T): C 173.928 173.928 173.817 0.111 RESID 344 (T): CA 61.565 61.565 62.597 -1.032 RESID 344 (T): CB 69.396 69.396 70.473 -1.077 RESID 344 (T): H 7.911 7.911 8.011 -0.100 RESID 345 (N): N 119.978 119.978 120.708 -0.730 RESID 345 (N): HA 4.482 4.482 4.179 0.303 RESID 345 (N): C 174.137 174.137 175.655 -1.518 RESID 345 (N): CA 52.938 52.938 55.287 -2.349 RESID 345 (N): CB 38.110 38.110 37.032 1.078 RESID 345 (N): H 8.097 8.097 8.704 -0.607 RESID 346 (F): N 120.030 120.030 117.650 2.380 RESID 346 (F): HA 4.482 4.482 3.953 0.529 RESID 346 (F): C 174.693 174.693 175.544 -0.851 RESID 346 (F): CA 57.381 57.381 60.455 -3.074 RESID 346 (F): CB 39.313 39.313 38.230 1.083 RESID 346 (F): H 7.919 7.919 8.694 -0.775 RESID 347 (N): N 125.759 125.759 117.881 7.878 RESID 347 (N): CA 57.145 57.145 54.195 2.950 RESID 347 (N): H 7.656 7.656 8.567 -0.911 RESID 353 (L): N 120.532 120.532 120.625 -0.093 RESID 353 (L): HA 4.398 4.398 5.377 -0.979 RESID 353 (L): C 178.380 178.380 177.232 1.148 RESID 353 (L): CA 51.933 51.933 52.345 -0.412 RESID 353 (L): H 8.518 8.518 8.763 -0.245 RESID 354 (G): N 102.514 102.514 106.701 -4.187 RESID 354 (G): C 172.884 172.884 174.689 -1.805 RESID 354 (G): CA 44.491 44.491 45.018 -0.527 RESID 354 (G): H 8.051 8.051 8.115 -0.064 RESID 355 (S): N 113.869 113.869 113.670 0.199 RESID 355 (S): HA 4.015 4.015 4.273 -0.258 RESID 355 (S): C 174.276 174.276 175.002 -0.726 RESID 355 (S): CA 59.770 59.770 59.661 0.109 RESID 355 (S): H 8.724 8.724 8.489 0.235 RESID 356 (Q): N 121.985 121.985 120.623 1.362 RESID 356 (Q): HA 4.474 4.474 4.660 -0.186 RESID 356 (Q): C 173.905 173.905 174.566 -0.661 RESID 356 (Q): CA 54.655 54.655 54.508 0.147 RESID 356 (Q): H 7.995 7.995 8.005 -0.010 RESID 357 (S): N 118.695 118.695 117.109 1.586 RESID 357 (S): HA 4.852 4.852 3.702 1.150 RESID 357 (S): C 173.835 173.835 173.767 0.068 RESID 357 (S): CA 56.472 56.472 56.746 -0.274 RESID 357 (S): H 8.145 8.145 8.498 -0.353 RESID 358 (I): N 123.370 123.370 122.051 1.319 RESID 358 (I): C 175.018 175.018 174.562 0.456 RESID 358 (I): CA 60.780 60.780 60.660 0.120 RESID 358 (I): H 8.813 8.813 8.136 0.677 RESID 359 (T): N 113.324 113.324 116.583 -3.259 RESID 359 (T): HA 3.967 3.967 3.448 0.519 RESID 359 (T): C 172.026 172.026 173.012 -0.986 RESID 359 (T): CA 59.366 59.366 60.019 -0.653 RESID 359 (T): H 8.250 8.250 8.410 -0.160 RESID 360 (S): N 111.494 111.494 113.771 -2.277 RESID 360 (S): HA 4.085 4.085 4.450 -0.365 RESID 360 (S): C 173.835 173.835 173.630 0.205 RESID 360 (S): CA 57.818 57.818 58.347 -0.529 RESID 360 (S): H 6.964 6.964 7.047 -0.083 RESID 361 (G): N 112.909 112.909 108.290 4.619 RESID 361 (G): C 171.400 171.400 172.520 -1.120 RESID 361 (G): CA 45.265 45.265 44.899 0.366 RESID 361 (G): H 10.408 10.408 8.594 1.814 RESID 362 (K): N 118.005 118.005 120.388 -2.383 RESID 362 (K): C 175.366 175.366 175.565 -0.199 RESID 362 (K): CA 54.621 54.621 55.292 -0.671 RESID 362 (K): H 7.310 7.310 8.054 -0.744 RESID 363 (H): N 118.405 118.405 119.364 -0.959 RESID 363 (H): HA 4.880 4.880 5.387 -0.507 RESID 363 (H): C 172.467 172.467 173.461 -0.994 RESID 363 (H): CA 56.371 56.371 55.040 1.331 RESID 363 (H): H 8.399 8.399 8.689 -0.290 RESID 364 (Y): N 125.182 125.182 124.078 1.104 RESID 364 (Y): C 172.852 172.852 172.978 -0.126 RESID 364 (Y): CA 55.361 55.361 56.277 -0.916 RESID 364 (Y): H 8.153 8.153 8.793 -0.640 RESID 365 (W): N 123.210 123.210 124.042 -0.832 RESID 365 (W): C 171.510 171.510 172.886 -1.376 RESID 365 (W): CA 57.549 57.549 55.716 1.833 RESID 365 (W): H 7.621 7.621 7.586 0.035 RESID 367 (V): N 122.416 122.416 121.847 0.569 RESID 367 (V): HA 4.756 4.756 4.745 0.011 RESID 367 (V): C 174.461 174.461 174.146 0.315 RESID 367 (V): CA 60.208 60.208 61.009 -0.801 RESID 367 (V): H 8.910 8.910 8.957 -0.047 RESID 368 (D): N 128.257 128.257 127.353 0.904 RESID 368 (D): C 175.343 175.343 175.603 -0.260 RESID 368 (D): CA 53.914 53.914 53.110 0.804 RESID 368 (D): H 9.795 9.795 9.116 0.679 RESID 369 (V): N 118.519 118.519 120.018 -1.499 RESID 369 (V): C 176.131 176.131 175.338 0.793 RESID 369 (V): CA 59.027 59.027 60.525 -1.498 RESID 369 (V): H 8.394 8.394 7.710 0.684 RESID 370 (S): N 123.584 123.584 119.857 3.727 RESID 370 (S): C 174.829 174.829 174.848 -0.019 RESID 370 (S): CA 61.285 61.285 59.757 1.528 RESID 370 (S): H 8.754 8.754 8.477 0.277 RESID 371 (K): N 115.025 115.025 120.232 -5.207 RESID 371 (K): C 175.922 175.922 175.706 0.216 RESID 371 (K): CA 58.222 58.222 57.764 0.458 RESID 371 (K): H 8.789 8.789 8.941 -0.152 RESID 372 (K): N 117.904 117.904 119.804 -1.900 RESID 372 (K): C 177.824 177.824 177.366 0.458 RESID 372 (K): CA 57.784 57.784 56.246 1.538 RESID 372 (K): H 7.825 7.825 7.542 0.283 RESID 373 (S): N 122.569 122.569 116.760 5.809 RESID 373 (S): HA 4.348 4.348 4.504 -0.156 RESID 373 (S): C 172.270 172.270 173.049 -0.779 RESID 373 (S): CA 58.996 58.996 58.145 0.851 RESID 373 (S): H 9.839 9.839 8.645 1.194 RESID 374 (A): N 120.821 120.821 120.807 0.014 RESID 374 (A): C 174.253 174.253 174.835 -0.582 RESID 374 (A): CA 51.020 51.020 51.694 -0.674 RESID 374 (A): H 7.130 7.130 7.398 -0.268 RESID 375 (W): N 109.378 109.378 116.030 -6.652 RESID 375 (W): C 176.096 176.096 173.289 2.807 RESID 375 (W): CA 56.909 56.909 56.512 0.397 RESID 375 (W): H 7.876 7.876 7.679 0.197 RESID 376 (I): N 118.409 118.409 121.665 -3.256 RESID 376 (I): C 175.405 175.405 174.837 0.568 RESID 376 (I): CA 60.679 60.679 59.891 0.788 RESID 376 (I): H 9.270 9.270 9.173 0.097 RESID 377 (L): N 122.952 122.952 121.951 1.001 RESID 377 (L): C 174.967 174.967 175.969 -1.002 RESID 377 (L): CA 54.520 54.520 53.223 1.297 RESID 377 (L): H 9.422 9.422 8.662 0.760 RESID 378 (G): N 103.446 103.446 107.838 -4.392 RESID 378 (G): C 171.976 171.976 172.941 -0.965 RESID 378 (G): CA 47.251 47.251 46.678 0.573 RESID 378 (G): H 8.366 8.366 8.737 -0.371 RESID 379 (V): N 130.348 130.348 121.353 8.995 RESID 379 (V): HA 4.164 4.164 5.183 -1.019 RESID 379 (V): C 172.847 172.847 173.993 -1.146 RESID 379 (V): CA 60.477 60.477 61.244 -0.767 RESID 379 (V): H 9.224 9.224 8.546 0.678 RESID 380 (C): N 122.658 122.658 123.387 -0.729 RESID 380 (C): C 173.630 173.630 173.585 0.045 RESID 380 (C): CA 55.429 55.429 55.990 -0.561 RESID 380 (C): H 9.398 9.398 9.390 0.008 RESID 381 (A): N 127.998 127.998 125.338 2.660 RESID 381 (A): HA 5.049 5.049 5.128 -0.079 RESID 381 (A): C 176.479 176.479 176.414 0.065 RESID 381 (A): CA 52.400 52.400 51.169 1.231 RESID 381 (A): H 9.478 9.478 8.006 1.472 RESID 382 (G): N 108.533 108.533 105.701 2.832 RESID 382 (G): C 173.580 173.580 173.008 0.572 RESID 382 (G): CA 43.212 43.212 44.231 -1.019 RESID 382 (G): H 8.194 8.194 7.259 0.935 RESID 383 (F): N 116.476 116.476 118.441 -1.965 RESID 383 (F): HA 4.536 4.536 4.978 -0.442 RESID 383 (F): C 178.079 178.079 176.864 1.215 RESID 383 (F): CA 56.627 56.627 56.423 0.204 RESID 383 (F): H 8.290 8.290 8.265 0.025 RESID 394 (N): N 112.033 112.033 116.732 -4.699 RESID 394 (N): HA 4.715 4.715 4.893 -0.178 RESID 394 (N): C 173.835 173.835 173.715 0.120 RESID 394 (N): CA 51.929 51.929 52.410 -0.481 RESID 394 (N): H 6.912 6.912 7.651 -0.739 RESID 395 (E): N 117.585 117.585 116.407 1.178 RESID 395 (E): C 175.574 175.574 175.036 0.538 RESID 395 (E): CA 56.808 56.808 57.031 -0.223 RESID 395 (E): H 7.354 7.354 7.694 -0.340 RESID 396 (N): N 118.664 118.664 118.182 0.482 RESID 396 (N): HA 4.536 4.536 4.659 -0.123 RESID 396 (N): C 173.441 173.441 173.685 -0.244 RESID 396 (N): CA 50.448 50.448 51.544 -1.096 RESID 396 (N): H 8.082 8.082 7.530 0.552 RESID 397 (Y): N 117.301 117.301 120.809 -3.508 RESID 397 (Y): HA 4.605 4.605 3.910 0.695 RESID 397 (Y): C 173.186 173.186 174.726 -1.540 RESID 397 (Y): CA 55.530 55.530 58.281 -2.751 RESID 397 (Y): H 6.101 6.101 7.180 -1.079 RESID 398 (Q): N 114.934 114.934 120.918 -5.984 RESID 398 (Q): C 175.064 175.064 174.075 0.989 RESID 398 (Q): CA 53.241 53.241 52.771 0.470 RESID 398 (Q): H 6.115 6.115 8.378 -2.263 RESID 400 (K): N 120.723 120.723 115.163 5.560 RESID 400 (K): HA 4.068 4.068 4.040 0.028 RESID 400 (K): C 177.244 177.244 177.271 -0.027 RESID 400 (K): CA 58.289 58.289 58.129 0.160 RESID 400 (K): H 10.775 10.775 7.990 2.785 RESID 401 (Y): N 120.182 120.182 117.441 2.741 RESID 401 (Y): HA 3.612 3.612 4.589 -0.977 RESID 401 (Y): C 175.853 175.853 174.860 0.993 RESID 401 (Y): CA 53.847 53.847 56.212 -2.365 RESID 401 (Y): H 7.647 7.647 7.522 0.125 RESID 402 (G): N 107.764 107.764 106.506 1.258 RESID 402 (G): C 171.679 171.679 172.419 -0.740 RESID 402 (G): CA 45.972 45.972 44.829 1.143 RESID 402 (G): H 8.057 8.057 7.048 1.009 RESID 403 (Y): N 115.659 115.659 118.472 -2.813 RESID 403 (Y): C 173.013 173.013 174.843 -1.830 RESID 403 (Y): CA 57.515 57.515 56.695 0.820 RESID 403 (Y): H 6.585 6.585 7.054 -0.469 RESID 404 (W): N 125.437 125.437 127.027 -1.590 RESID 404 (W): C 175.405 175.405 174.542 0.863 RESID 404 (W): CA 57.650 57.650 55.850 1.800 RESID 404 (W): H 8.420 8.420 9.072 -0.652 RESID 405 (V): N 116.317 116.317 116.427 -0.110 RESID 405 (V): C 174.368 174.368 174.069 0.299 RESID 405 (V): CA 58.525 58.525 59.230 -0.705 RESID 405 (V): H 9.825 9.825 7.766 2.059 RESID 406 (I): N 110.464 110.464 114.357 -3.893 RESID 406 (I): C 174.879 174.879 174.522 0.357 RESID 406 (I): CA 58.929 58.929 58.720 0.209 RESID 406 (I): H 8.268 8.268 8.529 -0.261 RESID 407 (G): N 105.424 105.424 108.422 -2.998 RESID 407 (G): C 169.418 169.418 170.971 -1.553 RESID 407 (G): CA 45.770 45.770 43.717 2.053 RESID 407 (G): H 9.115 9.115 8.907 0.208 RESID 408 (L): N 118.628 118.628 119.914 -1.286 RESID 408 (L): C 176.224 176.224 173.939 2.285 RESID 408 (L): CA 52.265 52.265 52.444 -0.179 RESID 408 (L): H 7.892 7.892 7.417 0.475 RESID 409 (Q): N 123.541 123.541 124.151 -0.610 RESID 409 (Q): HA 4.233 4.233 4.727 -0.494 RESID 409 (Q): C 173.000 173.000 175.171 -2.171 RESID 409 (Q): CA 54.284 54.284 54.608 -0.324 RESID 409 (Q): H 8.375 8.375 8.449 -0.074 RESID 410 (E): N 117.179 117.179 120.601 -3.422 RESID 410 (E): C 176.800 176.800 176.347 0.453 RESID 410 (E): CA 56.809 56.809 57.183 -0.374 RESID 410 (E): H 8.864 8.864 9.162 -0.298 RESID 414 (Y): N 128.783 128.783 123.405 5.378 RESID 414 (Y): HA 5.192 5.192 5.333 -0.141 RESID 414 (Y): C 176.827 176.827 176.301 0.526 RESID 414 (Y): CA 57.212 57.212 57.821 -0.609 RESID 414 (Y): H 9.145 9.145 8.491 0.654 RESID 415 (S): N 117.388 117.388 114.676 2.712 RESID 415 (S): HA 5.049 5.049 5.063 -0.014 RESID 415 (S): C 170.913 170.913 172.032 -1.119 RESID 415 (S): CA 57.482 57.482 58.248 -0.766 RESID 415 (S): H 9.192 9.192 9.103 0.089 RESID 416 (V): N 119.557 119.557 121.333 -1.776 RESID 416 (V): C 172.653 172.653 174.027 -1.374 RESID 416 (V): CA 59.703 59.703 60.034 -0.331 RESID 416 (V): H 8.761 8.761 8.758 0.003 RESID 417 (F): N 127.341 127.341 129.653 -2.312 RESID 417 (F): HA 4.267 4.267 4.687 -0.420 RESID 417 (F): C 174.925 174.925 175.010 -0.085 RESID 417 (F): CA 58.458 58.458 59.255 -0.797 RESID 417 (F): H 7.150 7.150 8.376 -1.226 RESID 418 (Q): N 122.834 122.834 121.136 1.698 RESID 418 (Q): HA 4.125 4.125 4.756 -0.631 RESID 418 (Q): C 176.038 176.038 175.060 0.978 RESID 418 (Q): CA 53.679 53.679 53.930 -0.251 RESID 418 (Q): H 8.693 8.693 7.719 0.974 RESID 419 (D): N 119.994 119.994 120.370 -0.376 RESID 419 (D): HA 4.964 4.964 4.694 0.270 RESID 419 (D): C 178.218 178.218 176.702 1.516 RESID 419 (D): CA 54.991 54.991 55.429 -0.438 RESID 419 (D): H 8.425 8.425 8.504 -0.079 RESID 420 (G): N 107.499 107.499 109.451 -1.952 RESID 420 (G): C 174.415 174.415 173.533 0.882 RESID 420 (G): CA 44.735 44.735 43.572 1.163 RESID 420 (G): H 8.112 8.112 9.116 -1.004 RESID 421 (S): N 115.128 115.128 114.601 0.527 RESID 421 (S): C 176.177 176.177 176.512 -0.335 RESID 421 (S): CA 57.515 57.515 58.084 -0.569 RESID 421 (S): H 8.016 8.016 8.594 -0.578 RESID 426 (F): N 115.968 115.968 115.752 0.216 RESID 426 (F): HA 4.525 4.525 4.592 -0.067 RESID 426 (F): C 173.511 173.511 175.021 -1.510 RESID 426 (F): CA 56.707 56.707 57.679 -0.972 RESID 426 (F): H 7.817 7.817 7.662 0.155 RESID 427 (A): N 124.435 124.435 121.095 3.340 RESID 427 (A): HA 4.219 4.219 4.836 -0.617 RESID 427 (A): C 173.835 173.835 174.309 -0.474 RESID 427 (A): CA 48.933 48.933 49.452 -0.519 RESID 427 (A): H 7.451 7.451 7.644 -0.193 RESID 429 (F): N 122.819 122.819 121.933 0.886 RESID 429 (F): HA 4.795 4.795 4.736 0.059 RESID 429 (F): C 173.232 173.232 174.711 -1.479 RESID 429 (F): CA 55.556 55.556 55.764 -0.208 RESID 429 (F): H 8.009 8.009 8.102 -0.093 RESID 430 (I): N 127.916 127.916 124.616 3.300 RESID 430 (I): HA 3.992 3.992 3.702 0.290 RESID 430 (I): C 175.459 175.459 175.521 -0.062 RESID 430 (I): CA 60.443 60.443 62.234 -1.791 RESID 430 (I): H 8.069 8.069 7.685 0.384 RESID 431 (V): N 131.283 131.283 127.442 3.841 RESID 431 (V): HA 4.261 4.261 4.306 -0.045 RESID 431 (V): C 173.580 173.580 173.806 -0.226 RESID 431 (V): CA 58.828 58.828 58.497 0.331 RESID 431 (V): H 8.332 8.332 8.216 0.116 RESID 434 (S): N 121.965 121.965 118.618 3.347 RESID 434 (S): C 174.529 174.529 174.092 0.437 RESID 434 (S): H 8.546 8.546 8.592 -0.046 RESID 438 (C): N 126.863 126.863 127.636 -0.773 RESID 438 (C): C 173.441 173.441 173.288 0.153 RESID 438 (C): CA 58.256 58.256 58.491 -0.235 RESID 438 (C): H 8.557 8.557 8.537 0.020 RESID 440 (D): N 123.283 123.283 120.659 2.624 RESID 440 (D): HA 4.550 4.550 4.781 -0.231 RESID 440 (D): C 175.505 175.505 175.898 -0.393 RESID 440 (D): CA 55.227 55.227 54.785 0.442 RESID 440 (D): H 9.027 9.027 9.130 -0.103 RESID 441 (R): N 116.407 116.407 118.850 -2.443 RESID 441 (R): HA 4.316 4.316 4.875 -0.559 RESID 441 (R): C 173.858 173.858 173.332 0.526 RESID 441 (R): CA 54.486 54.486 55.942 -1.456 RESID 441 (R): H 6.962 6.962 7.351 -0.389 RESID 442 (V): N 123.155 123.155 125.645 -2.490 RESID 442 (V): C 174.967 174.967 175.218 -0.251 RESID 442 (V): CA 60.174 60.174 60.414 -0.240 RESID 442 (V): H 8.689 8.689 8.767 -0.078 RESID 443 (G): N 114.213 114.213 114.477 -0.264 RESID 443 (G): C 171.584 171.584 172.758 -1.174 RESID 443 (G): CA 44.827 44.827 43.733 1.094 RESID 443 (G): H 9.100 9.100 8.922 0.178 RESID 444 (V): N 126.435 126.435 125.166 1.269 RESID 444 (V): HA 4.123 4.123 4.616 -0.493 RESID 444 (V): C 171.856 171.856 173.588 -1.732 RESID 444 (V): CA 60.712 60.712 60.057 0.655 RESID 444 (V): H 8.485 8.485 8.393 0.092 RESID 445 (F): N 122.110 122.110 128.947 -6.837 RESID 445 (F): HA 4.580 4.580 5.396 -0.816 RESID 445 (F): C 174.598 174.598 173.305 1.293 RESID 445 (F): CA 53.174 53.174 54.930 -1.756 RESID 445 (F): H 8.441 8.441 8.657 -0.216 RESID 446 (V): N 130.057 130.057 126.807 3.250 RESID 446 (V): HA 4.275 4.275 4.691 -0.416 RESID 446 (V): C 172.086 172.086 173.609 -1.523 RESID 446 (V): CA 59.837 59.837 60.721 -0.884 RESID 446 (V): H 9.139 9.139 8.838 0.301 RESID 447 (D): N 124.791 124.791 128.246 -3.455 RESID 447 (D): HA 4.491 4.491 4.749 -0.258 RESID 447 (D): C 176.456 176.456 176.463 -0.007 RESID 447 (D): CA 51.794 51.794 51.316 0.478 RESID 447 (D): H 7.608 7.608 8.411 -0.803 RESID 448 (Y): N 125.168 125.168 126.295 -1.127 RESID 448 (Y): HA 3.793 3.793 4.014 -0.221 RESID 448 (Y): C 177.894 177.894 176.824 1.070 RESID 448 (Y): CA 61.688 61.688 62.986 -1.298 RESID 448 (Y): H 8.778 8.778 7.904 0.874 RESID 449 (E): N 116.788 116.788 116.557 0.231 RESID 449 (E): HA 3.967 3.967 3.992 -0.025 RESID 449 (E): C 178.520 178.520 177.976 0.544 RESID 449 (E): CA 60.578 60.578 58.976 1.602 RESID 449 (E): H 8.003 8.003 8.663 -0.660 RESID 450 (A): N 119.184 119.184 118.957 0.227 RESID 450 (A): HA 4.026 4.026 4.168 -0.142 RESID 450 (A): C 176.664 176.664 177.288 -0.624 RESID 450 (A): CA 51.895 51.895 52.598 -0.703 RESID 450 (A): H 7.695 7.695 8.375 -0.680 RESID 451 (C): N 112.485 112.485 115.481 -2.996 RESID 451 (C): C 173.047 173.047 172.919 0.128 RESID 451 (C): CA 59.063 59.063 59.022 0.041 RESID 451 (C): H 7.880 7.880 8.468 -0.588 RESID 452 (T): N 106.985 106.985 110.476 -3.491 RESID 452 (T): C 173.335 173.335 173.016 0.319 RESID 452 (T): CA 58.727 58.727 60.414 -1.687 RESID 452 (T): H 7.623 7.623 7.482 0.141 RESID 453 (V): N 119.085 119.085 124.943 -5.858 RESID 453 (V): C 174.741 174.741 175.120 -0.379 RESID 453 (V): CA 61.756 61.756 61.179 0.577 RESID 453 (V): H 7.900 7.900 8.609 -0.709 RESID 454 (S): N 121.792 121.792 123.731 -1.939 RESID 454 (S): C 170.888 170.888 172.911 -2.023 RESID 454 (S): CA 57.482 57.482 57.044 0.438 RESID 454 (S): H 9.034 9.034 8.915 0.119 RESID 455 (F): N 117.889 117.889 120.502 -2.613 RESID 455 (F): C 175.064 175.064 174.460 0.604 RESID 455 (F): CA 55.361 55.361 56.162 -0.801 RESID 455 (F): H 8.076 8.076 8.839 -0.763 RESID 456 (F): N 121.297 121.297 121.450 -0.153 RESID 456 (F): C 175.018 175.018 175.419 -0.401 RESID 456 (F): CA 56.808 56.808 56.474 0.334 RESID 456 (F): H 10.023 10.023 9.323 0.700 RESID 457 (N): N 120.535 120.535 122.444 -1.909 RESID 457 (N): HA 4.591 4.591 5.116 -0.525 RESID 457 (N): C 175.157 175.157 176.055 -0.898 RESID 457 (N): CA 51.659 51.659 50.593 1.066 RESID 457 (N): H 9.646 9.646 8.923 0.723 RESID 458 (I): N 124.615 124.615 124.442 0.173 RESID 458 (I): C 176.548 176.548 177.458 -0.910 RESID 458 (I): CA 62.698 62.698 63.669 -0.971 RESID 458 (I): H 7.792 7.792 8.056 -0.264 RESID 459 (T): N 114.704 114.704 112.324 2.380 RESID 459 (T): HA 4.004 4.004 4.052 -0.048 RESID 459 (T): C 173.719 173.719 175.105 -1.386 RESID 459 (T): CA 64.549 64.549 64.901 -0.352 RESID 459 (T): H 7.382 7.382 7.746 -0.364 RESID 460 (N): N 119.172 119.172 118.951 0.221 RESID 460 (N): HA 4.770 4.770 4.902 -0.132 RESID 460 (N): C 173.835 173.835 174.244 -0.409 RESID 460 (N): CA 49.674 49.674 51.149 -1.475 RESID 460 (N): H 7.079 7.079 8.488 -1.409 RESID 461 (H): N 111.334 111.334 116.902 -5.568 RESID 461 (H): HA 3.942 3.942 4.042 -0.100 RESID 461 (H): C 174.114 174.114 174.898 -0.784 RESID 461 (H): CA 57.313 57.313 57.719 -0.406 RESID 461 (H): H 7.350 7.350 7.787 -0.437 RESID 462 (G): N 105.400 105.400 105.772 -0.372 RESID 462 (G): C 173.603 173.603 174.465 -0.862 RESID 462 (G): CA 47.486 47.486 45.534 1.952 RESID 462 (G): H 7.818 7.818 7.915 -0.097 RESID 463 (F): N 120.249 120.249 118.830 1.419 RESID 463 (F): HA 4.423 4.423 4.539 -0.116 RESID 463 (F): C 176.502 176.502 176.445 0.057 RESID 463 (F): CA 57.549 57.549 57.928 -0.379 RESID 463 (F): H 7.626 7.626 8.078 -0.452 RESID 464 (L): N 125.969 125.969 125.286 0.683 RESID 464 (L): C 176.780 176.780 176.303 0.477 RESID 464 (L): CA 56.068 56.068 56.140 -0.072 RESID 464 (L): H 8.561 8.561 8.684 -0.123 RESID 465 (I): N 126.876 126.876 126.630 0.246 RESID 465 (I): C 175.528 175.528 175.254 0.274 RESID 465 (I): CA 63.169 63.169 63.642 -0.473 RESID 465 (I): H 9.330 9.330 8.963 0.367 RESID 466 (Y): N 115.047 115.047 117.723 -2.676 RESID 466 (Y): HA 4.068 4.068 4.632 -0.564 RESID 466 (Y): C 171.006 171.006 172.739 -1.733 RESID 466 (Y): CA 59.097 59.097 57.182 1.915 RESID 466 (Y): H 7.212 7.212 7.533 -0.321 RESID 467 (K): N 127.911 127.911 124.136 3.775 RESID 467 (K): C 175.273 175.273 174.381 0.892 RESID 467 (K): CA 54.520 54.520 55.276 -0.756 RESID 467 (K): H 6.811 6.811 7.072 -0.261 RESID 468 (F): N 126.383 126.383 126.740 -0.357 RESID 468 (F): HA 4.632 4.632 4.734 -0.102 RESID 468 (F): C 175.336 175.336 174.676 0.660 RESID 468 (F): CA 58.289 58.289 58.614 -0.325 RESID 468 (F): H 9.651 9.651 9.450 0.201 RESID 469 (S): N 115.506 115.506 116.938 -1.432 RESID 469 (S): HA 4.837 4.837 4.775 0.062 RESID 469 (S): C 172.861 172.861 174.857 -1.996 RESID 469 (S): CA 56.707 56.707 57.775 -1.068 RESID 469 (S): H 8.485 8.485 8.660 -0.175 RESID 470 (Q): N 117.133 117.133 118.142 -1.009 RESID 470 (Q): HA 3.629 3.629 3.834 -0.205 RESID 470 (Q): C 176.015 176.015 174.713 1.302 RESID 470 (Q): CA 56.472 56.472 56.813 -0.341 RESID 470 (Q): H 9.298 9.298 8.662 0.636 RESID 471 (C): N 116.032 116.032 118.229 -2.197 RESID 471 (C): C 175.899 175.899 175.701 0.198 RESID 471 (C): CA 60.039 60.039 57.950 2.089 RESID 471 (C): H 7.876 7.876 7.614 0.262 RESID 472 (S): N 118.074 118.074 120.620 -2.546 RESID 472 (S): HA 4.194 4.194 4.391 -0.197 RESID 472 (S): C 174.392 174.392 173.725 0.667 RESID 472 (S): CA 56.337 56.337 58.505 -2.168 RESID 472 (S): H 8.561 8.561 8.934 -0.373 RESID 473 (F): N 125.605 125.605 125.997 -0.392 RESID 473 (F): HA 4.825 4.825 4.600 0.225 RESID 473 (F): C 175.157 175.157 176.109 -0.952 RESID 473 (F): CA 52.534 52.534 55.006 -2.472 RESID 473 (F): H 7.275 7.275 8.093 -0.818 RESID 477 (V): N 111.123 111.123 118.965 -7.842 RESID 477 (V): C 173.279 173.279 174.063 -0.784 RESID 477 (V): CA 58.626 58.626 60.160 -1.534 RESID 477 (V): H 7.959 7.959 7.802 0.157 RESID 478 (F): N 114.592 114.592 118.721 -4.129 RESID 478 (F): CA 54.957 54.957 54.351 0.606 RESID 478 (F): H 8.774 8.774 9.579 -0.805 RESID 480 (Y): N 121.836 121.836 126.471 -4.635 RESID 480 (Y): HA 5.142 5.142 5.126 0.016 RESID 480 (Y): C 174.693 174.693 174.452 0.241 RESID 480 (Y): CA 57.078 57.078 57.177 -0.099 RESID 480 (Y): H 8.356 8.356 8.349 0.007 RESID 481 (L): N 129.065 129.065 127.427 1.638 RESID 481 (L): HA 4.605 4.605 4.858 -0.253 RESID 481 (L): C 174.137 174.137 174.536 -0.399 RESID 481 (L): CA 55.563 55.563 54.159 1.404 RESID 481 (L): H 8.261 8.261 7.910 0.351 RESID 482 (N): N 114.217 114.217 119.291 -5.074 RESID 482 (N): CA 49.505 49.505 50.587 -1.082 RESID 482 (N): H 8.007 8.007 8.158 -0.151 RESID 487 (T): N 121.563 121.563 120.985 0.578 RESID 487 (T): HA 4.044 4.044 4.147 -0.103 RESID 487 (T): C 174.206 174.206 174.253 -0.047 RESID 487 (T): CA 63.203 63.203 63.909 -0.706 RESID 487 (T): H 8.265 8.265 8.358 -0.093 RESID 488 (V): N 129.507 129.507 125.951 3.556 RESID 488 (V): C 174.832 174.832 174.196 0.636 RESID 488 (V): CA 61.419 61.419 60.943 0.476 RESID 488 (V): H 8.737 8.737 7.538 1.199 RESID 490 (M): N 116.897 116.897 123.172 -6.275 RESID 490 (M): HA 5.073 5.073 5.220 -0.147 RESID 490 (M): C 175.180 175.180 175.361 -0.181 RESID 490 (M): CA 53.712 53.712 54.447 -0.735 RESID 490 (M): H 8.545 8.545 8.645 -0.100 RESID 491 (T): N 117.791 117.791 119.633 -1.842 RESID 491 (T): HA 4.977 4.977 5.018 -0.041 RESID 491 (T): C 173.981 173.981 174.082 -0.101 RESID 491 (T): CA 62.058 62.058 61.644 0.414 RESID 491 (T): H 8.312 8.312 8.239 0.073 RESID 492 (L): N 129.237 129.237 122.917 6.320 RESID 492 (L): HA 4.756 4.756 5.188 -0.432 RESID 492 (L): C 176.131 176.131 177.021 -0.890 RESID 492 (L): CA 55.294 55.294 53.660 1.634 RESID 492 (L): H 9.048 9.048 8.158 0.890 RESID 493 (C): N 122.012 122.012 121.162 0.850 RESID 493 (C): HA 4.577 4.577 4.031 0.546 RESID 493 (C): C 174.531 174.531 174.187 0.344 RESID 493 (C): CA 58.188 58.188 61.514 -3.326 RESID 493 (C): H 8.609 8.609 8.774 -0.165 RESID 494 (S): N 120.249 120.249 112.062 8.187 RESID 494 (S): C 171.632 171.632 171.732 -0.100 RESID 494 (S): CA 56.909 56.909 57.515 -0.606 RESID 494 (S): H 8.665 8.665 8.478 0.187 N HA C CA CB H RESID 293 (L): 2.536 ----- -0.396 -0.190 ----- -0.005 RESID 294 (T): -1.141 0.213 1.018 -0.130 ----- 0.050 RESID 295 (D): 0.010 -0.259 -0.645 0.447 ----- -0.426 RESID 296 (A): -0.631 0.662 -0.457 0.796 ----- 0.236 RESID 297 (R): -4.009 ----- 0.078 0.544 ----- 0.043 RESID 298 (R): 0.368 -0.075 -0.106 0.106 ----- -0.044 RESID 299 (Y): 2.013 0.113 0.469 0.813 ----- 0.360 RESID 300 (W): 0.237 -0.743 0.322 -0.001 ----- -0.537 RESID 302 (D): -1.664 -0.145 -1.025 -0.978 ----- -0.092 RESID 303 (V): 0.546 -0.075 -0.879 1.308 ----- -0.217 RESID 304 (T): -3.862 -0.261 -0.189 -1.359 ----- 0.046 RESID 305 (L): -3.610 -0.180 -1.014 -0.288 ----- 0.455 RESID 306 (A): -2.056 -0.363 0.483 -0.173 ----- 0.122 RESID 307 (T): -2.136 0.129 0.407 -0.733 ----- -0.257 RESID 308 (N): -3.960 -0.192 -0.345 0.674 ----- 0.030 RESID 327 (P): ----- -0.258 -0.984 1.126 -0.664 ----- RESID 328 (Q): 1.216 -0.158 -0.219 -1.503 -0.167 -0.196 RESID 329 (I): 6.778 0.171 1.655 -1.107 -0.097 0.023 RESID 330 (M): 5.253 0.139 0.664 -1.099 2.199 0.068 RESID 331 (Y): 6.533 0.296 0.215 -1.988 1.971 -0.255 RESID 332 (Q): 4.506 0.152 -1.491 -1.193 -0.449 0.424 RESID 333 (A): 1.467 0.260 -1.003 -1.546 -0.598 0.509 RESID 334 (P): ----- 0.043 ----- 0.393 0.790 ----- RESID 335 (G): 2.360 ----- -0.721 -0.241 ----- 0.254 RESID 336 (T): -4.983 -0.241 -0.693 -2.396 -0.043 -0.453 RESID 337 (L): 7.490 0.099 -0.692 -1.583 1.666 0.283 RESID 338 (F): 1.625 0.048 -1.369 -3.514 0.416 -0.579 RESID 339 (T): 2.552 0.062 -0.878 -2.527 1.975 -0.345 RESID 340 (F): 8.409 -0.209 1.249 1.771 1.666 0.818 RESID 341 (P): ----- 0.150 ----- -0.229 0.492 ----- RESID 342 (S): -3.176 0.045 -1.407 -3.068 0.280 0.086 RESID 343 (L): 9.266 0.116 -0.608 -1.749 0.370 0.499 RESID 344 (T): 2.009 -0.209 0.111 -1.032 -1.077 -0.100 RESID 345 (N): -0.730 0.303 -1.518 -2.349 1.078 -0.607 RESID 346 (F): 2.380 0.529 -0.851 -3.074 1.083 -0.775 RESID 347 (N): 7.878 ----- ----- 2.950 ----- -0.911 RESID 353 (L): -0.093 -0.979 1.148 -0.412 ----- -0.245 RESID 354 (G): -4.187 ----- -1.805 -0.527 ----- -0.064 RESID 355 (S): 0.199 -0.258 -0.726 0.109 ----- 0.235 RESID 356 (Q): 1.362 -0.186 -0.661 0.147 ----- -0.010 RESID 357 (S): 1.586 1.150 0.068 -0.274 ----- -0.353 RESID 358 (I): 1.319 ----- 0.456 0.120 ----- 0.677 RESID 359 (T): -3.259 0.519 -0.986 -0.653 ----- -0.160 RESID 360 (S): -2.277 -0.365 0.205 -0.529 ----- -0.083 RESID 361 (G): 4.619 ----- -1.120 0.366 ----- 1.814 RESID 362 (K): -2.383 ----- -0.199 -0.671 ----- -0.744 RESID 363 (H): -0.959 -0.507 -0.994 1.331 ----- -0.290 RESID 364 (Y): 1.104 ----- -0.126 -0.916 ----- -0.640 RESID 365 (W): -0.832 ----- -1.376 1.833 ----- 0.035 RESID 367 (V): 0.569 0.011 0.315 -0.801 ----- -0.047 RESID 368 (D): 0.904 ----- -0.260 0.804 ----- 0.679 RESID 369 (V): -1.499 ----- 0.793 -1.498 ----- 0.684 RESID 370 (S): 3.727 ----- -0.019 1.528 ----- 0.277 RESID 371 (K): -5.207 ----- 0.216 0.458 ----- -0.152 RESID 372 (K): -1.900 ----- 0.458 1.538 ----- 0.283 RESID 373 (S): 5.809 -0.156 -0.779 0.851 ----- 1.194 RESID 374 (A): 0.014 ----- -0.582 -0.674 ----- -0.268 RESID 375 (W): -6.652 ----- 2.807 0.397 ----- 0.197 RESID 376 (I): -3.256 ----- 0.568 0.788 ----- 0.097 RESID 377 (L): 1.001 ----- -1.002 1.297 ----- 0.760 RESID 378 (G): -4.392 ----- -0.965 0.573 ----- -0.371 RESID 379 (V): 8.995 -1.019 -1.146 -0.767 ----- 0.678 RESID 380 (C): -0.729 ----- 0.045 -0.561 ----- 0.008 RESID 381 (A): 2.660 -0.079 0.065 1.231 ----- 1.472 RESID 382 (G): 2.832 ----- 0.572 -1.019 ----- 0.935 RESID 383 (F): -1.965 -0.442 1.215 0.204 ----- 0.025 RESID 394 (N): -4.699 -0.178 0.120 -0.481 ----- -0.739 RESID 395 (E): 1.178 ----- 0.538 -0.223 ----- -0.340 RESID 396 (N): 0.482 -0.123 -0.244 -1.096 ----- 0.552 RESID 397 (Y): -3.508 0.695 -1.540 -2.751 ----- -1.079 RESID 398 (Q): -5.984 ----- 0.989 0.470 ----- -2.263 RESID 400 (K): 5.560 0.028 -0.027 0.160 ----- 2.785 RESID 401 (Y): 2.741 -0.977 0.993 -2.365 ----- 0.125 RESID 402 (G): 1.258 ----- -0.740 1.143 ----- 1.009 RESID 403 (Y): -2.813 ----- -1.830 0.820 ----- -0.469 RESID 404 (W): -1.590 ----- 0.863 1.800 ----- -0.652 RESID 405 (V): -0.110 ----- 0.299 -0.705 ----- 2.059 RESID 406 (I): -3.893 ----- 0.357 0.209 ----- -0.261 RESID 407 (G): -2.998 ----- -1.553 2.053 ----- 0.208 RESID 408 (L): -1.286 ----- 2.285 -0.179 ----- 0.475 RESID 409 (Q): -0.610 -0.494 -2.171 -0.324 ----- -0.074 RESID 410 (E): -3.422 ----- 0.453 -0.374 ----- -0.298 RESID 414 (Y): 5.378 -0.141 0.526 -0.609 ----- 0.654 RESID 415 (S): 2.712 -0.014 -1.119 -0.766 ----- 0.089 RESID 416 (V): -1.776 ----- -1.374 -0.331 ----- 0.003 RESID 417 (F): -2.312 -0.420 -0.085 -0.797 ----- -1.226 RESID 418 (Q): 1.698 -0.631 0.978 -0.251 ----- 0.974 RESID 419 (D): -0.376 0.270 1.516 -0.438 ----- -0.079 RESID 420 (G): -1.952 ----- 0.882 1.163 ----- -1.004 RESID 421 (S): 0.527 ----- -0.335 -0.569 ----- -0.578 RESID 426 (F): 0.216 -0.067 -1.510 -0.972 ----- 0.155 RESID 427 (A): 3.340 -0.617 -0.474 -0.519 ----- -0.193 RESID 429 (F): 0.886 0.059 -1.479 -0.208 ----- -0.093 RESID 430 (I): 3.300 0.290 -0.062 -1.791 ----- 0.384 RESID 431 (V): 3.841 -0.045 -0.226 0.331 ----- 0.116 RESID 434 (S): 3.347 ----- 0.437 ----- ----- -0.046 RESID 438 (C): -0.773 ----- 0.153 -0.235 ----- 0.020 RESID 440 (D): 2.624 -0.231 -0.393 0.442 ----- -0.103 RESID 441 (R): -2.443 -0.559 0.526 -1.456 ----- -0.389 RESID 442 (V): -2.490 ----- -0.251 -0.240 ----- -0.078 RESID 443 (G): -0.264 ----- -1.174 1.094 ----- 0.178 RESID 444 (V): 1.269 -0.493 -1.732 0.655 ----- 0.092 RESID 445 (F): -6.837 -0.816 1.293 -1.756 ----- -0.216 RESID 446 (V): 3.250 -0.416 -1.523 -0.884 ----- 0.301 RESID 447 (D): -3.455 -0.258 -0.007 0.478 ----- -0.803 RESID 448 (Y): -1.127 -0.221 1.070 -1.298 ----- 0.874 RESID 449 (E): 0.231 -0.025 0.544 1.602 ----- -0.660 RESID 450 (A): 0.227 -0.142 -0.624 -0.703 ----- -0.680 RESID 451 (C): -2.996 ----- 0.128 0.041 ----- -0.588 RESID 452 (T): -3.491 ----- 0.319 -1.687 ----- 0.141 RESID 453 (V): -5.858 ----- -0.379 0.577 ----- -0.709 RESID 454 (S): -1.939 ----- -2.023 0.438 ----- 0.119 RESID 455 (F): -2.613 ----- 0.604 -0.801 ----- -0.763 RESID 456 (F): -0.153 ----- -0.401 0.334 ----- 0.700 RESID 457 (N): -1.909 -0.525 -0.898 1.066 ----- 0.723 RESID 458 (I): 0.173 ----- -0.910 -0.971 ----- -0.264 RESID 459 (T): 2.380 -0.048 -1.386 -0.352 ----- -0.364 RESID 460 (N): 0.221 -0.132 -0.409 -1.475 ----- -1.409 RESID 461 (H): -5.568 -0.100 -0.784 -0.406 ----- -0.437 RESID 462 (G): -0.372 ----- -0.862 1.952 ----- -0.097 RESID 463 (F): 1.419 -0.116 0.057 -0.379 ----- -0.452 RESID 464 (L): 0.683 ----- 0.477 -0.072 ----- -0.123 RESID 465 (I): 0.246 ----- 0.274 -0.473 ----- 0.367 RESID 466 (Y): -2.676 -0.564 -1.733 1.915 ----- -0.321 RESID 467 (K): 3.775 ----- 0.892 -0.756 ----- -0.261 RESID 468 (F): -0.357 -0.102 0.660 -0.325 ----- 0.201 RESID 469 (S): -1.432 0.062 -1.996 -1.068 ----- -0.175 RESID 470 (Q): -1.009 -0.205 1.302 -0.341 ----- 0.636 RESID 471 (C): -2.197 ----- 0.198 2.089 ----- 0.262 RESID 472 (S): -2.546 -0.197 0.667 -2.168 ----- -0.373 RESID 473 (F): -0.392 0.225 -0.952 -2.472 ----- -0.818 RESID 477 (V): -7.842 ----- -0.784 -1.534 ----- 0.157 RESID 478 (F): -4.129 ----- ----- 0.606 ----- -0.805 RESID 480 (Y): -4.635 0.016 0.241 -0.099 ----- 0.007 RESID 481 (L): 1.638 -0.253 -0.399 1.404 ----- 0.351 RESID 482 (N): -5.074 ----- ----- -1.082 ----- -0.151 RESID 487 (T): 0.578 -0.103 -0.047 -0.706 ----- -0.093 RESID 488 (V): 3.556 ----- 0.636 0.476 ----- 1.199 RESID 490 (M): -6.275 -0.147 -0.181 -0.735 ----- -0.100 RESID 491 (T): -1.842 -0.041 -0.101 0.414 ----- 0.073 RESID 492 (L): 6.320 -0.432 -0.890 1.634 ----- 0.890 RESID 493 (C): 0.850 0.546 0.344 -3.326 ----- -0.165 RESID 494 (S): 8.187 ----- -0.100 -0.606 ----- 0.187 DATA CS_STAT_INFO N RMS: 3.447 ppm Count: 141 Average Difference: 0.041 +/- 3.459 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 102 Average Difference: 0.134 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.928 ppm Count: 139 Average Difference: 0.203 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 143 Average Difference: 0.268 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 19 Average Difference: -0.573 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 141 Average Difference: -0.012 +/- 0.630 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 292 (E): N 122.345 122.345 122.373 -0.028 RESID 292 (E): HA 3.992 3.992 3.992 -0.000 RESID 292 (E): C 178.218 178.218 177.756 0.462 RESID 292 (E): CA 58.828 58.828 59.560 -0.732 RESID 292 (E): H 8.831 8.831 8.556 0.275 RESID 293 (L): N 121.001 121.001 118.331 2.670 RESID 293 (L): C 177.175 177.175 177.619 -0.444 RESID 293 (L): CA 57.044 57.044 57.278 -0.234 RESID 293 (L): H 7.976 7.976 7.958 0.018 RESID 294 (T): N 113.069 113.069 113.957 -0.888 RESID 294 (T): HA 3.916 3.916 3.713 0.203 RESID 294 (T): C 176.200 176.200 175.372 0.828 RESID 294 (T): CA 66.164 66.164 66.451 -0.287 RESID 294 (T): H 7.535 7.535 7.488 0.047 RESID 295 (D): N 119.926 119.926 119.768 0.158 RESID 295 (D): HA 4.085 4.085 4.353 -0.268 RESID 295 (D): C 177.314 177.314 177.992 -0.678 RESID 295 (D): CA 56.808 56.808 56.315 0.493 RESID 295 (D): H 7.530 7.530 7.977 -0.447 RESID 296 (A): N 121.726 121.726 122.356 -0.630 RESID 296 (A): HA 4.109 4.109 3.445 0.664 RESID 296 (A): C 178.659 178.659 179.114 -0.455 RESID 296 (A): CA 54.655 54.655 53.857 0.798 RESID 296 (A): H 7.227 7.227 6.990 0.237 RESID 297 (R): N 112.468 112.468 116.475 -4.007 RESID 297 (R): C 178.033 178.033 177.953 0.080 RESID 297 (R): CA 58.424 58.424 57.879 0.545 RESID 297 (R): H 7.370 7.370 7.325 0.045 RESID 298 (R): N 118.926 118.926 118.557 0.369 RESID 298 (R): HA 3.832 3.832 3.906 -0.074 RESID 298 (R): C 176.827 176.827 176.932 -0.105 RESID 298 (R): CA 58.289 58.289 58.181 0.108 RESID 298 (R): H 7.059 7.059 7.102 -0.043 RESID 299 (Y): N 118.201 118.201 116.186 2.015 RESID 299 (Y): HA 4.853 4.853 4.739 0.114 RESID 299 (Y): C 174.832 174.832 174.361 0.471 RESID 299 (Y): CA 56.943 56.943 56.129 0.814 RESID 299 (Y): H 7.800 7.800 7.438 0.362 RESID 300 (W): N 123.427 123.427 123.182 0.245 RESID 300 (W): HA 4.577 4.577 5.304 -0.727 RESID 300 (W): C 177.082 177.082 176.867 0.215 RESID 300 (W): CA 58.558 58.558 58.528 0.030 RESID 300 (W): H 7.122 7.122 7.640 -0.518 RESID 302 (D): N 122.160 122.160 123.688 -1.528 RESID 302 (D): HA 4.605 4.605 4.728 -0.123 RESID 302 (D): C 174.786 174.786 175.873 -1.087 RESID 302 (D): CA 53.005 53.005 54.130 -1.125 RESID 302 (D): H 8.496 8.496 8.623 -0.127 RESID 303 (V): N 126.934 126.934 127.030 -0.096 RESID 303 (V): HA 4.096 4.096 4.187 -0.091 RESID 303 (V): C 174.670 174.670 175.675 -1.005 RESID 303 (V): CA 62.429 62.429 61.319 1.110 RESID 303 (V): H 7.877 7.877 8.139 -0.262 RESID 304 (T): N 114.829 114.829 119.600 -4.771 RESID 304 (T): HA 4.536 4.536 4.700 -0.164 RESID 304 (T): C 173.951 173.951 173.790 0.161 RESID 304 (T): CA 58.592 58.592 60.186 -1.594 RESID 304 (T): H 8.321 8.321 8.299 0.022 RESID 305 (L): N 121.392 121.392 124.931 -3.539 RESID 305 (L): HA 4.322 4.322 4.472 -0.150 RESID 305 (L): C 175.876 175.876 176.761 -0.885 RESID 305 (L): CA 54.526 54.526 54.860 -0.334 RESID 305 (L): H 8.967 8.967 8.526 0.441 RESID 306 (A): N 124.039 124.039 125.469 -1.430 RESID 306 (A): HA 4.385 4.385 4.793 -0.408 RESID 306 (A): C 177.360 177.360 176.509 0.851 RESID 306 (A): CA 50.515 50.515 50.632 -0.117 RESID 306 (A): H 8.409 8.409 8.227 0.182 RESID 307 (T): N 114.041 114.041 115.486 -1.445 RESID 307 (T): HA 4.398 4.398 4.244 0.154 RESID 307 (T): C 174.206 174.206 174.012 0.194 RESID 307 (T): CA 61.722 61.722 62.311 -0.589 RESID 307 (T): H 8.146 8.146 8.435 -0.289 RESID 308 (N): N 119.841 119.841 124.370 -4.529 RESID 308 (N): HA 4.687 4.687 4.842 -0.155 RESID 308 (N): C 174.577 174.577 175.052 -0.475 RESID 308 (N): CA 52.871 52.871 52.065 0.806 RESID 308 (N): H 8.470 8.470 8.441 0.029 RESID 327 (P): HA 4.207 4.207 4.364 -0.157 RESID 327 (P): C 176.641 176.641 177.783 -1.142 RESID 327 (P): CA 63.443 63.443 62.593 0.850 RESID 327 (P): CB 31.714 31.714 32.384 -0.670 RESID 328 (Q): N 118.424 118.424 117.621 0.803 RESID 328 (Q): HA 4.111 4.111 4.099 0.012 RESID 328 (Q): C 175.853 175.853 176.772 -0.919 RESID 328 (Q): CA 56.136 56.136 58.150 -2.014 RESID 328 (Q): CB 28.981 28.981 28.691 0.290 RESID 328 (Q): H 8.139 8.139 8.312 -0.173 RESID 329 (I): N 119.966 119.966 112.474 7.492 RESID 329 (I): HA 3.998 3.998 4.546 -0.548 RESID 329 (I): C 175.690 175.690 174.625 1.065 RESID 329 (I): CA 60.601 60.601 60.954 -0.353 RESID 329 (I): CB 38.274 38.274 38.863 -0.589 RESID 329 (I): H 7.688 7.688 8.047 -0.359 RESID 330 (M): N 123.189 123.189 118.649 4.540 RESID 330 (M): HA 4.286 4.286 4.171 0.115 RESID 330 (M): C 175.389 175.389 174.638 0.751 RESID 330 (M): CA 55.046 55.046 56.050 -1.004 RESID 330 (M): CB 32.499 32.499 30.639 1.860 RESID 330 (M): H 8.044 8.044 8.337 -0.293 RESID 331 (Y): N 121.297 121.297 114.955 6.342 RESID 331 (Y): HA 4.398 4.398 4.159 0.239 RESID 331 (Y): C 174.879 174.879 174.639 0.240 RESID 331 (Y): CA 57.599 57.599 59.542 -1.943 RESID 331 (Y): CB 38.825 38.825 36.847 1.978 RESID 331 (Y): H 8.024 8.024 8.370 -0.346 RESID 332 (Q): N 122.431 122.431 117.437 4.994 RESID 332 (Q): HA 4.148 4.148 4.075 0.073 RESID 332 (Q): C 174.345 174.345 175.903 -1.558 RESID 332 (Q): CA 54.714 54.714 55.929 -1.215 RESID 332 (Q): CB 29.741 29.741 30.449 -0.708 RESID 332 (Q): H 7.894 7.894 7.410 0.484 RESID 333 (A): N 126.670 126.670 126.196 0.474 RESID 333 (A): HA 4.367 4.367 4.214 0.153 RESID 333 (A): C 175.459 175.459 176.806 -1.347 RESID 333 (A): CA 50.358 50.358 52.022 -1.663 RESID 333 (A): CB 17.603 17.603 18.392 -0.789 RESID 333 (A): H 8.141 8.141 7.609 0.532 RESID 334 (P): HA 4.273 4.273 4.222 0.051 RESID 334 (P): CA 63.318 63.318 62.879 0.439 RESID 334 (P): CB 31.697 31.697 30.759 0.938 RESID 335 (G): N 109.630 109.630 108.358 1.272 RESID 335 (G): C 174.322 174.322 174.963 -0.641 RESID 335 (G): CA 45.255 45.255 45.327 -0.072 RESID 335 (G): H 8.478 8.478 8.231 0.247 RESID 336 (T): N 113.015 113.015 117.862 -4.847 RESID 336 (T): HA 4.210 4.210 4.184 0.026 RESID 336 (T): C 174.067 174.067 174.717 -0.650 RESID 336 (T): CA 61.547 61.547 63.947 -2.400 RESID 336 (T): CB 69.516 69.516 69.078 0.438 RESID 336 (T): H 7.734 7.734 8.201 -0.467 RESID 337 (L): N 123.635 123.635 112.175 11.460 RESID 337 (L): HA 4.152 4.152 4.209 -0.057 RESID 337 (L): C 176.618 176.618 176.412 0.206 RESID 337 (L): CA 55.025 55.025 55.330 -0.305 RESID 337 (L): CB 42.098 42.098 40.349 1.749 RESID 337 (L): H 8.087 8.087 7.377 0.710 RESID 338 (F): N 120.255 120.255 120.800 -0.545 RESID 338 (F): HA 4.496 4.496 4.405 0.091 RESID 338 (F): C 175.227 175.227 176.632 -1.405 RESID 338 (F): CA 57.234 57.234 60.116 -2.882 RESID 338 (F): CB 39.290 39.290 37.320 1.970 RESID 338 (F): H 8.017 8.017 7.808 0.209 RESID 339 (T): N 115.141 115.141 112.302 2.839 RESID 339 (T): HA 4.137 4.137 4.130 0.007 RESID 339 (T): C 173.255 173.255 174.332 -1.077 RESID 339 (T): CA 61.244 61.244 64.376 -3.132 RESID 339 (T): CB 69.643 69.643 67.675 1.968 RESID 339 (T): H 7.741 7.741 8.167 -0.426 RESID 340 (F): N 122.603 122.603 114.879 7.724 RESID 340 (F): HA 4.571 4.571 4.715 -0.144 RESID 340 (F): C 173.858 173.858 172.516 1.342 RESID 340 (F): CA 56.874 56.874 55.098 1.776 RESID 340 (F): CB 39.250 39.250 37.751 1.499 RESID 340 (F): H 7.996 7.996 7.188 0.808 RESID 341 (P): HA 4.278 4.278 3.969 0.309 RESID 341 (P): CA 63.297 63.297 63.526 -0.229 RESID 341 (P): CB 31.190 31.190 30.765 0.426 RESID 342 (S): N 114.918 114.918 118.174 -3.256 RESID 342 (S): HA 4.334 4.334 4.179 0.155 RESID 342 (S): C 174.508 174.508 176.068 -1.560 RESID 342 (S): CA 58.019 58.019 60.597 -2.578 RESID 342 (S): CB 63.587 63.587 63.102 0.485 RESID 342 (S): H 8.119 8.119 7.739 0.380 RESID 343 (L): N 123.426 123.426 115.386 8.040 RESID 343 (L): HA 4.307 4.307 4.069 0.238 RESID 343 (L): C 177.314 177.314 177.713 -0.399 RESID 343 (L): CA 55.224 55.224 56.938 -1.714 RESID 343 (L): CB 41.934 41.934 41.519 0.415 RESID 343 (L): H 8.180 8.180 7.718 0.462 RESID 344 (T): N 112.921 112.921 110.216 2.705 RESID 344 (T): HA 4.144 4.144 4.239 -0.095 RESID 344 (T): C 173.928 173.928 175.164 -1.236 RESID 344 (T): CA 61.565 61.565 61.643 -0.078 RESID 344 (T): CB 69.396 69.396 69.846 -0.450 RESID 344 (T): H 7.911 7.911 7.530 0.381 RESID 345 (N): N 119.978 119.978 120.772 -0.794 RESID 345 (N): HA 4.482 4.482 4.258 0.224 RESID 345 (N): C 174.137 174.137 174.253 -0.116 RESID 345 (N): CA 52.938 52.938 55.637 -2.699 RESID 345 (N): CB 38.110 38.110 38.345 -0.235 RESID 345 (N): H 8.097 8.097 8.436 -0.339 RESID 346 (F): N 120.030 120.030 119.648 0.382 RESID 346 (F): HA 4.482 4.482 4.079 0.403 RESID 346 (F): C 174.693 174.693 173.830 0.863 RESID 346 (F): CA 57.381 57.381 58.775 -1.394 RESID 346 (F): CB 39.313 39.313 38.645 0.668 RESID 346 (F): H 7.919 7.919 8.590 -0.671 RESID 347 (N): N 125.759 125.759 118.824 6.935 RESID 347 (N): CA 57.145 57.145 53.694 3.451 RESID 347 (N): H 7.656 7.656 8.413 -0.757 RESID 353 (L): N 120.532 120.532 120.795 -0.263 RESID 353 (L): HA 4.398 4.398 5.326 -0.928 RESID 353 (L): C 178.380 178.380 177.071 1.309 RESID 353 (L): CA 51.933 51.933 52.531 -0.598 RESID 353 (L): H 8.518 8.518 8.759 -0.241 RESID 354 (G): N 102.514 102.514 106.408 -3.894 RESID 354 (G): C 172.884 172.884 174.658 -1.774 RESID 354 (G): CA 44.491 44.491 44.660 -0.169 RESID 354 (G): H 8.051 8.051 8.079 -0.028 RESID 355 (S): N 113.869 113.869 113.219 0.650 RESID 355 (S): HA 4.015 4.015 4.221 -0.206 RESID 355 (S): C 174.276 174.276 175.099 -0.823 RESID 355 (S): CA 59.770 59.770 59.589 0.181 RESID 355 (S): H 8.724 8.724 8.541 0.183 RESID 356 (Q): N 121.985 121.985 120.724 1.261 RESID 356 (Q): HA 4.474 4.474 4.621 -0.147 RESID 356 (Q): C 173.905 173.905 174.493 -0.588 RESID 356 (Q): CA 54.655 54.655 54.669 -0.014 RESID 356 (Q): H 7.995 7.995 8.063 -0.068 RESID 357 (S): N 118.695 118.695 117.138 1.557 RESID 357 (S): HA 4.852 4.852 3.695 1.157 RESID 357 (S): C 173.835 173.835 173.904 -0.069 RESID 357 (S): CA 56.472 56.472 56.731 -0.259 RESID 357 (S): H 8.145 8.145 8.438 -0.293 RESID 358 (I): N 123.370 123.370 121.886 1.484 RESID 358 (I): C 175.018 175.018 174.870 0.148 RESID 358 (I): CA 60.780 60.780 60.626 0.154 RESID 358 (I): H 8.813 8.813 8.098 0.715 RESID 359 (T): N 113.324 113.324 115.971 -2.647 RESID 359 (T): HA 3.967 3.967 3.349 0.618 RESID 359 (T): C 172.026 172.026 173.020 -0.994 RESID 359 (T): CA 59.366 59.366 60.290 -0.924 RESID 359 (T): H 8.250 8.250 8.359 -0.109 RESID 360 (S): N 111.494 111.494 114.060 -2.566 RESID 360 (S): HA 4.085 4.085 4.428 -0.343 RESID 360 (S): C 173.835 173.835 173.277 0.558 RESID 360 (S): CA 57.818 57.818 58.278 -0.460 RESID 360 (S): H 6.964 6.964 6.998 -0.034 RESID 361 (G): N 112.909 112.909 108.357 4.552 RESID 361 (G): C 171.400 171.400 172.306 -0.906 RESID 361 (G): CA 45.265 45.265 44.860 0.405 RESID 361 (G): H 10.408 10.408 8.736 1.672 RESID 362 (K): N 118.005 118.005 120.386 -2.381 RESID 362 (K): C 175.366 175.366 175.562 -0.196 RESID 362 (K): CA 54.621 54.621 55.289 -0.669 RESID 362 (K): H 7.310 7.310 8.052 -0.742 RESID 363 (H): N 118.405 118.405 119.362 -0.957 RESID 363 (H): HA 4.880 4.880 5.384 -0.504 RESID 363 (H): C 172.467 172.467 173.457 -0.990 RESID 363 (H): CA 56.371 56.371 55.038 1.333 RESID 363 (H): H 8.399 8.399 8.686 -0.287 RESID 364 (Y): N 125.182 125.182 124.075 1.107 RESID 364 (Y): C 172.852 172.852 172.975 -0.123 RESID 364 (Y): CA 55.361 55.361 56.274 -0.913 RESID 364 (Y): H 8.153 8.153 8.790 -0.637 RESID 365 (W): N 123.210 123.210 124.039 -0.829 RESID 365 (W): C 171.510 171.510 172.882 -1.372 RESID 365 (W): CA 57.549 57.549 55.712 1.837 RESID 365 (W): H 7.621 7.621 7.582 0.039 RESID 367 (V): N 122.416 122.416 121.860 0.556 RESID 367 (V): HA 4.756 4.756 4.731 0.025 RESID 367 (V): C 174.461 174.461 174.123 0.338 RESID 367 (V): CA 60.208 60.208 61.154 -0.946 RESID 367 (V): H 8.910 8.910 8.950 -0.040 RESID 368 (D): N 128.257 128.257 127.145 1.112 RESID 368 (D): C 175.343 175.343 175.611 -0.268 RESID 368 (D): CA 53.914 53.914 53.244 0.670 RESID 368 (D): H 9.795 9.795 9.097 0.698 RESID 369 (V): N 118.519 118.519 120.320 -1.801 RESID 369 (V): C 176.131 176.131 175.309 0.822 RESID 369 (V): CA 59.027 59.027 60.305 -1.278 RESID 369 (V): H 8.394 8.394 7.693 0.701 RESID 370 (S): N 123.584 123.584 120.005 3.579 RESID 370 (S): C 174.829 174.829 175.044 -0.215 RESID 370 (S): CA 61.285 61.285 59.014 2.271 RESID 370 (S): H 8.754 8.754 8.456 0.298 RESID 371 (K): N 115.025 115.025 120.153 -5.128 RESID 371 (K): C 175.922 175.922 175.753 0.169 RESID 371 (K): CA 58.222 58.222 57.902 0.320 RESID 371 (K): H 8.789 8.789 8.907 -0.118 RESID 372 (K): N 117.904 117.904 119.847 -1.943 RESID 372 (K): C 177.824 177.824 177.335 0.489 RESID 372 (K): CA 57.784 57.784 56.199 1.585 RESID 372 (K): H 7.825 7.825 7.546 0.279 RESID 373 (S): N 122.569 122.569 116.919 5.650 RESID 373 (S): HA 4.348 4.348 4.473 -0.125 RESID 373 (S): C 172.270 172.270 173.010 -0.740 RESID 373 (S): CA 58.996 58.996 57.891 1.105 RESID 373 (S): H 9.839 9.839 8.633 1.206 RESID 374 (A): N 120.821 120.821 120.343 0.478 RESID 374 (A): C 174.253 174.253 174.749 -0.496 RESID 374 (A): CA 51.020 51.020 51.760 -0.740 RESID 374 (A): H 7.130 7.130 7.345 -0.215 RESID 375 (W): N 109.378 109.378 116.012 -6.634 RESID 375 (W): C 176.096 176.096 173.273 2.823 RESID 375 (W): CA 56.909 56.909 56.493 0.416 RESID 375 (W): H 7.876 7.876 7.662 0.214 RESID 376 (I): N 118.409 118.409 121.646 -3.237 RESID 376 (I): C 175.405 175.405 174.822 0.583 RESID 376 (I): CA 60.679 60.679 59.875 0.804 RESID 376 (I): H 9.270 9.270 9.153 0.117 RESID 377 (L): N 122.952 122.952 121.940 1.012 RESID 377 (L): C 174.967 174.967 175.958 -0.991 RESID 377 (L): CA 54.520 54.520 53.212 1.308 RESID 377 (L): H 9.422 9.422 8.651 0.771 RESID 378 (G): N 103.446 103.446 108.269 -4.823 RESID 378 (G): C 171.976 171.976 172.775 -0.799 RESID 378 (G): CA 47.251 47.251 46.731 0.520 RESID 378 (G): H 8.366 8.366 8.709 -0.343 RESID 379 (V): N 130.348 130.348 120.833 9.515 RESID 379 (V): HA 4.164 4.164 5.142 -0.978 RESID 379 (V): C 172.847 172.847 173.893 -1.046 RESID 379 (V): CA 60.477 60.477 61.404 -0.927 RESID 379 (V): H 9.224 9.224 8.526 0.698 RESID 380 (C): N 122.658 122.658 123.580 -0.922 RESID 380 (C): C 173.630 173.630 173.337 0.293 RESID 380 (C): CA 55.429 55.429 55.994 -0.565 RESID 380 (C): H 9.398 9.398 9.353 0.045 RESID 381 (A): N 127.998 127.998 126.174 1.824 RESID 381 (A): HA 5.049 5.049 5.127 -0.078 RESID 381 (A): C 176.479 176.479 176.354 0.125 RESID 381 (A): CA 52.400 52.400 51.136 1.264 RESID 381 (A): H 9.478 9.478 7.958 1.520 RESID 382 (G): N 108.533 108.533 105.572 2.961 RESID 382 (G): C 173.580 173.580 173.032 0.548 RESID 382 (G): CA 43.212 43.212 44.177 -0.965 RESID 382 (G): H 8.194 8.194 7.193 1.001 RESID 383 (F): N 116.476 116.476 118.426 -1.950 RESID 383 (F): HA 4.536 4.536 4.961 -0.425 RESID 383 (F): C 178.079 178.079 176.856 1.223 RESID 383 (F): CA 56.627 56.627 56.408 0.219 RESID 383 (F): H 8.290 8.290 8.255 0.035 RESID 394 (N): N 112.033 112.033 116.482 -4.449 RESID 394 (N): HA 4.715 4.715 4.929 -0.214 RESID 394 (N): C 173.835 173.835 173.597 0.238 RESID 394 (N): CA 51.929 51.929 52.035 -0.105 RESID 394 (N): H 6.912 6.912 7.631 -0.719 RESID 395 (E): N 117.585 117.585 116.374 1.211 RESID 395 (E): C 175.574 175.574 175.030 0.544 RESID 395 (E): CA 56.808 56.808 57.018 -0.210 RESID 395 (E): H 7.354 7.354 7.684 -0.330 RESID 396 (N): N 118.664 118.664 118.175 0.489 RESID 396 (N): HA 4.536 4.536 4.656 -0.120 RESID 396 (N): C 173.441 173.441 173.678 -0.237 RESID 396 (N): CA 50.448 50.448 51.538 -1.090 RESID 396 (N): H 8.082 8.082 7.522 0.560 RESID 397 (Y): N 117.301 117.301 120.801 -3.500 RESID 397 (Y): HA 4.605 4.605 3.901 0.704 RESID 397 (Y): C 173.186 173.186 174.720 -1.534 RESID 397 (Y): CA 55.530 55.530 58.273 -2.743 RESID 397 (Y): H 6.101 6.101 7.170 -1.069 RESID 398 (Q): N 114.934 114.934 120.912 -5.978 RESID 398 (Q): C 175.064 175.064 174.071 0.993 RESID 398 (Q): CA 53.241 53.241 52.767 0.474 RESID 398 (Q): H 6.115 6.115 8.372 -2.257 RESID 400 (K): N 120.723 120.723 115.616 5.107 RESID 400 (K): HA 4.068 4.068 3.989 0.079 RESID 400 (K): C 177.244 177.244 177.132 0.112 RESID 400 (K): CA 58.289 58.289 58.070 0.219 RESID 400 (K): H 10.775 10.775 8.041 2.734 RESID 401 (Y): N 120.182 120.182 117.022 3.160 RESID 401 (Y): HA 3.612 3.612 4.511 -0.899 RESID 401 (Y): C 175.853 175.853 175.055 0.798 RESID 401 (Y): CA 53.847 53.847 56.217 -2.370 RESID 401 (Y): H 7.647 7.647 7.510 0.137 RESID 402 (G): N 107.764 107.764 106.662 1.102 RESID 402 (G): C 171.679 171.679 172.410 -0.731 RESID 402 (G): CA 45.972 45.972 44.845 1.127 RESID 402 (G): H 8.057 8.057 7.068 0.989 RESID 403 (Y): N 115.659 115.659 118.466 -2.807 RESID 403 (Y): C 173.013 173.013 174.837 -1.824 RESID 403 (Y): CA 57.515 57.515 56.688 0.827 RESID 403 (Y): H 6.585 6.585 7.049 -0.464 RESID 404 (W): N 125.437 125.437 127.021 -1.584 RESID 404 (W): C 175.405 175.405 174.539 0.866 RESID 404 (W): CA 57.650 57.650 55.848 1.802 RESID 404 (W): H 8.420 8.420 9.061 -0.641 RESID 405 (V): N 116.317 116.317 116.339 -0.022 RESID 405 (V): C 174.368 174.368 174.056 0.312 RESID 405 (V): CA 58.525 58.525 59.241 -0.716 RESID 405 (V): H 9.825 9.825 7.754 2.071 RESID 406 (I): N 110.464 110.464 114.364 -3.900 RESID 406 (I): C 174.879 174.879 174.513 0.366 RESID 406 (I): CA 58.929 58.929 58.710 0.219 RESID 406 (I): H 8.268 8.268 8.520 -0.252 RESID 407 (G): N 105.424 105.424 108.414 -2.990 RESID 407 (G): C 169.418 169.418 170.962 -1.544 RESID 407 (G): CA 45.770 45.770 43.707 2.063 RESID 407 (G): H 9.115 9.115 8.900 0.215 RESID 408 (L): N 118.628 118.628 119.903 -1.275 RESID 408 (L): C 176.224 176.224 173.928 2.296 RESID 408 (L): CA 52.265 52.265 52.435 -0.170 RESID 408 (L): H 7.892 7.892 7.405 0.487 RESID 409 (Q): N 123.541 123.541 124.141 -0.600 RESID 409 (Q): HA 4.233 4.233 4.715 -0.482 RESID 409 (Q): C 173.000 173.000 175.163 -2.163 RESID 409 (Q): CA 54.284 54.284 54.597 -0.313 RESID 409 (Q): H 8.375 8.375 8.441 -0.066 RESID 410 (E): N 117.179 117.179 120.593 -3.414 RESID 410 (E): C 176.800 176.800 176.342 0.458 RESID 410 (E): CA 56.809 56.809 57.178 -0.369 RESID 410 (E): H 8.864 8.864 9.151 -0.287 RESID 414 (Y): N 128.783 128.783 123.807 4.976 RESID 414 (Y): HA 5.192 5.192 5.358 -0.166 RESID 414 (Y): C 176.827 176.827 176.224 0.603 RESID 414 (Y): CA 57.212 57.212 57.740 -0.528 RESID 414 (Y): H 9.145 9.145 8.506 0.639 RESID 415 (S): N 117.388 117.388 114.685 2.703 RESID 415 (S): HA 5.049 5.049 5.146 -0.097 RESID 415 (S): C 170.913 170.913 172.002 -1.089 RESID 415 (S): CA 57.482 57.482 57.889 -0.407 RESID 415 (S): H 9.192 9.192 9.150 0.042 RESID 416 (V): N 119.557 119.557 120.981 -1.424 RESID 416 (V): C 172.653 172.653 173.805 -1.152 RESID 416 (V): CA 59.703 59.703 59.663 0.041 RESID 416 (V): H 8.761 8.761 8.774 -0.013 RESID 417 (F): N 127.341 127.341 129.009 -1.668 RESID 417 (F): HA 4.267 4.267 4.608 -0.341 RESID 417 (F): C 174.925 174.925 174.775 0.150 RESID 417 (F): CA 58.458 58.458 59.385 -0.927 RESID 417 (F): H 7.150 7.150 8.410 -1.260 RESID 418 (Q): N 122.834 122.834 121.132 1.702 RESID 418 (Q): HA 4.125 4.125 4.753 -0.628 RESID 418 (Q): C 176.038 176.038 175.058 0.980 RESID 418 (Q): CA 53.679 53.679 53.927 -0.248 RESID 418 (Q): H 8.693 8.693 7.716 0.977 RESID 419 (D): N 119.994 119.994 120.368 -0.374 RESID 419 (D): HA 4.964 4.964 4.692 0.272 RESID 419 (D): C 178.218 178.218 176.700 1.518 RESID 419 (D): CA 54.991 54.991 55.428 -0.437 RESID 419 (D): H 8.425 8.425 8.502 -0.077 RESID 420 (G): N 107.499 107.499 109.214 -1.715 RESID 420 (G): C 174.415 174.415 173.440 0.975 RESID 420 (G): CA 44.735 44.735 43.830 0.905 RESID 420 (G): H 8.112 8.112 9.030 -0.918 RESID 421 (S): N 115.128 115.128 114.229 0.899 RESID 421 (S): C 176.177 176.177 176.551 -0.374 RESID 421 (S): CA 57.515 57.515 57.312 0.203 RESID 421 (S): H 8.016 8.016 8.457 -0.441 RESID 426 (F): N 115.968 115.968 115.753 0.215 RESID 426 (F): HA 4.525 4.525 4.595 -0.070 RESID 426 (F): C 173.511 173.511 175.024 -1.513 RESID 426 (F): CA 56.707 56.707 57.681 -0.974 RESID 426 (F): H 7.817 7.817 7.663 0.154 RESID 427 (A): N 124.435 124.435 121.097 3.338 RESID 427 (A): HA 4.219 4.219 4.838 -0.619 RESID 427 (A): C 173.835 173.835 174.310 -0.475 RESID 427 (A): CA 48.933 48.933 49.453 -0.520 RESID 427 (A): H 7.451 7.451 7.645 -0.194 RESID 429 (F): N 122.819 122.819 121.932 0.887 RESID 429 (F): HA 4.795 4.795 4.736 0.059 RESID 429 (F): C 173.232 173.232 174.710 -1.478 RESID 429 (F): CA 55.556 55.556 55.764 -0.208 RESID 429 (F): H 8.009 8.009 8.100 -0.091 RESID 430 (I): N 127.916 127.916 124.614 3.302 RESID 430 (I): HA 3.992 3.992 3.700 0.292 RESID 430 (I): C 175.459 175.459 175.520 -0.061 RESID 430 (I): CA 60.443 60.443 62.231 -1.788 RESID 430 (I): H 8.069 8.069 7.684 0.385 RESID 431 (V): N 131.283 131.283 127.440 3.843 RESID 431 (V): HA 4.261 4.261 4.305 -0.044 RESID 431 (V): C 173.580 173.580 173.804 -0.224 RESID 431 (V): CA 58.828 58.828 58.495 0.333 RESID 431 (V): H 8.332 8.332 8.213 0.119 RESID 434 (S): N 121.965 121.965 118.862 3.103 RESID 434 (S): C 174.529 174.529 173.797 0.732 RESID 434 (S): H 8.546 8.546 8.573 -0.027 RESID 438 (C): N 126.863 126.863 127.913 -1.050 RESID 438 (C): C 173.441 173.441 173.255 0.186 RESID 438 (C): CA 58.256 58.256 58.581 -0.326 RESID 438 (C): H 8.557 8.557 8.521 0.036 RESID 440 (D): N 123.283 123.283 120.656 2.627 RESID 440 (D): HA 4.550 4.550 4.777 -0.227 RESID 440 (D): C 175.505 175.505 175.894 -0.389 RESID 440 (D): CA 55.227 55.227 54.782 0.445 RESID 440 (D): H 9.027 9.027 9.127 -0.100 RESID 441 (R): N 116.407 116.407 118.761 -2.354 RESID 441 (R): HA 4.316 4.316 4.878 -0.562 RESID 441 (R): C 173.858 173.858 173.315 0.543 RESID 441 (R): CA 54.486 54.486 55.968 -1.482 RESID 441 (R): H 6.962 6.962 7.346 -0.384 RESID 442 (V): N 123.155 123.155 126.040 -2.885 RESID 442 (V): C 174.967 174.967 174.855 0.112 RESID 442 (V): CA 60.174 60.174 60.338 -0.164 RESID 442 (V): H 8.689 8.689 8.780 -0.091 RESID 443 (G): N 114.213 114.213 114.125 0.088 RESID 443 (G): C 171.584 171.584 172.532 -0.948 RESID 443 (G): CA 44.827 44.827 43.620 1.208 RESID 443 (G): H 9.100 9.100 8.820 0.280 RESID 444 (V): N 126.435 126.435 125.509 0.926 RESID 444 (V): HA 4.123 4.123 4.623 -0.500 RESID 444 (V): C 171.856 171.856 173.659 -1.803 RESID 444 (V): CA 60.712 60.712 60.397 0.315 RESID 444 (V): H 8.485 8.485 8.330 0.155 RESID 445 (F): N 122.110 122.110 128.798 -6.688 RESID 445 (F): HA 4.580 4.580 5.417 -0.837 RESID 445 (F): C 174.598 174.598 173.467 1.131 RESID 445 (F): CA 53.174 53.174 54.708 -1.534 RESID 445 (F): H 8.441 8.441 8.641 -0.200 RESID 446 (V): N 130.057 130.057 127.290 2.767 RESID 446 (V): HA 4.275 4.275 4.622 -0.347 RESID 446 (V): C 172.086 172.086 173.498 -1.412 RESID 446 (V): CA 59.837 59.837 60.764 -0.927 RESID 446 (V): H 9.139 9.139 8.838 0.301 RESID 447 (D): N 124.791 124.791 127.378 -2.587 RESID 447 (D): HA 4.491 4.491 4.747 -0.256 RESID 447 (D): C 176.456 176.456 176.360 0.096 RESID 447 (D): CA 51.794 51.794 51.355 0.439 RESID 447 (D): H 7.608 7.608 8.416 -0.808 RESID 448 (Y): N 125.168 125.168 126.539 -1.371 RESID 448 (Y): HA 3.793 3.793 4.102 -0.309 RESID 448 (Y): C 177.894 177.894 176.793 1.101 RESID 448 (Y): CA 61.688 61.688 62.676 -0.988 RESID 448 (Y): H 8.778 8.778 8.076 0.702 RESID 449 (E): N 116.788 116.788 116.779 0.009 RESID 449 (E): HA 3.967 3.967 4.017 -0.050 RESID 449 (E): C 178.520 178.520 176.875 1.645 RESID 449 (E): CA 60.578 60.578 58.914 1.664 RESID 449 (E): H 8.003 8.003 8.714 -0.711 RESID 450 (A): N 119.184 119.184 118.012 1.172 RESID 450 (A): HA 4.026 4.026 4.195 -0.169 RESID 450 (A): C 176.664 176.664 177.140 -0.476 RESID 450 (A): CA 51.895 51.895 52.417 -0.522 RESID 450 (A): H 7.695 7.695 8.303 -0.608 RESID 451 (C): N 112.485 112.485 115.512 -3.027 RESID 451 (C): C 173.047 173.047 172.827 0.220 RESID 451 (C): CA 59.063 59.063 59.034 0.029 RESID 451 (C): H 7.880 7.880 8.364 -0.484 RESID 452 (T): N 106.985 106.985 110.540 -3.555 RESID 452 (T): C 173.335 173.335 173.186 0.149 RESID 452 (T): CA 58.727 58.727 60.013 -1.286 RESID 452 (T): H 7.623 7.623 7.434 0.189 RESID 453 (V): N 119.085 119.085 124.081 -4.996 RESID 453 (V): C 174.741 174.741 175.123 -0.382 RESID 453 (V): CA 61.756 61.756 60.842 0.914 RESID 453 (V): H 7.900 7.900 8.612 -0.712 RESID 454 (S): N 121.792 121.792 123.598 -1.806 RESID 454 (S): C 170.888 170.888 173.043 -2.155 RESID 454 (S): CA 57.482 57.482 56.657 0.824 RESID 454 (S): H 9.034 9.034 8.896 0.138 RESID 455 (F): N 117.889 117.889 120.632 -2.743 RESID 455 (F): C 175.064 175.064 174.397 0.667 RESID 455 (F): CA 55.361 55.361 56.445 -1.084 RESID 455 (F): H 8.076 8.076 8.810 -0.734 RESID 456 (F): N 121.297 121.297 121.447 -0.150 RESID 456 (F): C 175.018 175.018 175.415 -0.397 RESID 456 (F): CA 56.808 56.808 56.471 0.337 RESID 456 (F): H 10.023 10.023 9.320 0.703 RESID 457 (N): N 120.535 120.535 122.441 -1.906 RESID 457 (N): HA 4.591 4.591 5.113 -0.522 RESID 457 (N): C 175.157 175.157 176.052 -0.895 RESID 457 (N): CA 51.659 51.659 50.590 1.069 RESID 457 (N): H 9.646 9.646 8.920 0.726 RESID 458 (I): N 124.615 124.615 124.316 0.299 RESID 458 (I): C 176.548 176.548 177.293 -0.745 RESID 458 (I): CA 62.698 62.698 63.779 -1.081 RESID 458 (I): H 7.792 7.792 8.086 -0.294 RESID 459 (T): N 114.704 114.704 111.854 2.850 RESID 459 (T): HA 4.004 4.004 4.097 -0.093 RESID 459 (T): C 173.719 173.719 175.089 -1.370 RESID 459 (T): CA 64.549 64.549 64.392 0.157 RESID 459 (T): H 7.382 7.382 7.825 -0.443 RESID 460 (N): N 119.172 119.172 119.396 -0.224 RESID 460 (N): HA 4.770 4.770 4.883 -0.113 RESID 460 (N): C 173.835 173.835 174.247 -0.412 RESID 460 (N): CA 49.674 49.674 51.225 -1.551 RESID 460 (N): H 7.079 7.079 8.499 -1.420 RESID 461 (H): N 111.334 111.334 116.900 -5.566 RESID 461 (H): HA 3.942 3.942 4.040 -0.098 RESID 461 (H): C 174.114 174.114 174.897 -0.783 RESID 461 (H): CA 57.313 57.313 57.718 -0.405 RESID 461 (H): H 7.350 7.350 7.785 -0.435 RESID 462 (G): N 105.400 105.400 105.770 -0.370 RESID 462 (G): C 173.603 173.603 174.463 -0.860 RESID 462 (G): CA 47.486 47.486 45.532 1.954 RESID 462 (G): H 7.818 7.818 7.913 -0.095 RESID 463 (F): N 120.249 120.249 118.828 1.421 RESID 463 (F): HA 4.423 4.423 4.538 -0.115 RESID 463 (F): C 176.502 176.502 176.443 0.059 RESID 463 (F): CA 57.549 57.549 57.926 -0.377 RESID 463 (F): H 7.626 7.626 8.077 -0.451 RESID 464 (L): N 125.969 125.969 125.284 0.685 RESID 464 (L): C 176.780 176.780 176.301 0.479 RESID 464 (L): CA 56.068 56.068 56.138 -0.070 RESID 464 (L): H 8.561 8.561 8.682 -0.121 RESID 465 (I): N 126.876 126.876 126.627 0.249 RESID 465 (I): C 175.528 175.528 175.252 0.276 RESID 465 (I): CA 63.169 63.169 63.639 -0.471 RESID 465 (I): H 9.330 9.330 8.960 0.370 RESID 466 (Y): N 115.047 115.047 117.720 -2.673 RESID 466 (Y): HA 4.068 4.068 4.629 -0.561 RESID 466 (Y): C 171.006 171.006 172.736 -1.730 RESID 466 (Y): CA 59.097 59.097 57.179 1.918 RESID 466 (Y): H 7.212 7.212 7.530 -0.318 RESID 467 (K): N 127.911 127.911 124.134 3.777 RESID 467 (K): C 175.273 175.273 174.378 0.895 RESID 467 (K): CA 54.520 54.520 55.273 -0.753 RESID 467 (K): H 6.811 6.811 7.070 -0.259 RESID 468 (F): N 126.383 126.383 126.951 -0.568 RESID 468 (F): HA 4.632 4.632 4.705 -0.073 RESID 468 (F): C 175.336 175.336 174.547 0.789 RESID 468 (F): CA 58.289 58.289 58.672 -0.383 RESID 468 (F): H 9.651 9.651 9.485 0.166 RESID 469 (S): N 115.506 115.506 116.566 -1.060 RESID 469 (S): HA 4.837 4.837 4.785 0.052 RESID 469 (S): C 172.861 172.861 174.469 -1.608 RESID 469 (S): CA 56.707 56.707 57.266 -0.559 RESID 469 (S): H 8.485 8.485 8.559 -0.074 RESID 470 (Q): N 117.133 117.133 118.030 -0.897 RESID 470 (Q): HA 3.629 3.629 3.812 -0.183 RESID 470 (Q): C 176.015 176.015 174.521 1.494 RESID 470 (Q): CA 56.472 56.472 56.786 -0.314 RESID 470 (Q): H 9.298 9.298 8.545 0.753 RESID 471 (C): N 116.032 116.032 118.215 -2.183 RESID 471 (C): C 175.899 175.899 175.658 0.241 RESID 471 (C): CA 60.039 60.039 58.270 1.769 RESID 471 (C): H 7.876 7.876 7.603 0.273 RESID 472 (S): N 118.074 118.074 120.633 -2.559 RESID 472 (S): HA 4.194 4.194 4.393 -0.199 RESID 472 (S): C 174.392 174.392 173.728 0.664 RESID 472 (S): CA 56.337 56.337 58.490 -2.153 RESID 472 (S): H 8.561 8.561 8.929 -0.368 RESID 473 (F): N 125.605 125.605 126.466 -0.861 RESID 473 (F): HA 4.825 4.825 4.579 0.246 RESID 473 (F): C 175.157 175.157 176.075 -0.918 RESID 473 (F): CA 52.534 52.534 54.909 -2.375 RESID 473 (F): H 7.275 7.275 8.125 -0.850 RESID 477 (V): N 111.123 111.123 118.964 -7.841 RESID 477 (V): C 173.279 173.279 174.058 -0.779 RESID 477 (V): CA 58.626 58.626 60.153 -1.527 RESID 477 (V): H 7.959 7.959 7.799 0.160 RESID 478 (F): N 114.592 114.592 118.715 -4.123 RESID 478 (F): CA 54.957 54.957 54.344 0.613 RESID 478 (F): H 8.774 8.774 9.573 -0.799 RESID 480 (Y): N 121.836 121.836 126.461 -4.625 RESID 480 (Y): HA 5.142 5.142 5.111 0.031 RESID 480 (Y): C 174.693 174.693 174.438 0.255 RESID 480 (Y): CA 57.078 57.078 57.164 -0.086 RESID 480 (Y): H 8.356 8.356 8.341 0.015 RESID 481 (L): N 129.065 129.065 127.412 1.653 RESID 481 (L): HA 4.605 4.605 4.844 -0.239 RESID 481 (L): C 174.137 174.137 174.516 -0.379 RESID 481 (L): CA 55.563 55.563 54.143 1.420 RESID 481 (L): H 8.261 8.261 7.893 0.368 RESID 482 (N): N 114.217 114.217 119.271 -5.054 RESID 482 (N): CA 49.505 49.505 50.562 -1.057 RESID 482 (N): H 8.007 8.007 8.140 -0.133 RESID 487 (T): N 121.563 121.563 121.764 -0.201 RESID 487 (T): HA 4.044 4.044 4.198 -0.154 RESID 487 (T): C 174.206 174.206 174.886 -0.680 RESID 487 (T): CA 63.203 63.203 63.580 -0.377 RESID 487 (T): H 8.265 8.265 8.469 -0.204 RESID 488 (V): N 129.507 129.507 125.805 3.702 RESID 488 (V): C 174.832 174.832 173.993 0.839 RESID 488 (V): CA 61.419 61.419 60.837 0.583 RESID 488 (V): H 8.737 8.737 7.425 1.312 RESID 490 (M): N 116.897 116.897 123.212 -6.315 RESID 490 (M): HA 5.073 5.073 5.213 -0.140 RESID 490 (M): C 175.180 175.180 175.348 -0.168 RESID 490 (M): CA 53.712 53.712 54.424 -0.712 RESID 490 (M): H 8.545 8.545 8.645 -0.100 RESID 491 (T): N 117.791 117.791 119.612 -1.821 RESID 491 (T): HA 4.977 4.977 5.015 -0.038 RESID 491 (T): C 173.981 173.981 174.080 -0.099 RESID 491 (T): CA 62.058 62.058 61.556 0.502 RESID 491 (T): H 8.312 8.312 8.239 0.073 RESID 492 (L): N 129.237 129.237 122.823 6.414 RESID 492 (L): HA 4.756 4.756 5.222 -0.466 RESID 492 (L): C 176.131 176.131 177.241 -1.110 RESID 492 (L): CA 55.294 55.294 53.537 1.757 RESID 492 (L): H 9.048 9.048 8.334 0.714 RESID 493 (C): N 122.012 122.012 122.409 -0.397 RESID 493 (C): HA 4.577 4.577 4.015 0.562 RESID 493 (C): C 174.531 174.531 174.123 0.408 RESID 493 (C): CA 58.188 58.188 62.285 -4.097 RESID 493 (C): H 8.609 8.609 8.906 -0.297 RESID 494 (S): N 120.249 120.249 111.425 8.824 RESID 494 (S): C 171.632 171.632 171.822 -0.190 RESID 494 (S): CA 56.909 56.909 58.165 -1.256 RESID 494 (S): H 8.665 8.665 8.416 0.249 N HA C CA CB H RESID 293 (L): 2.670 ----- -0.444 -0.234 ----- 0.018 RESID 294 (T): -0.888 0.203 0.828 -0.287 ----- 0.047 RESID 295 (D): 0.158 -0.268 -0.678 0.493 ----- -0.447 RESID 296 (A): -0.630 0.664 -0.455 0.798 ----- 0.237 RESID 297 (R): -4.007 ----- 0.080 0.545 ----- 0.045 RESID 298 (R): 0.369 -0.074 -0.105 0.108 ----- -0.043 RESID 299 (Y): 2.015 0.114 0.471 0.814 ----- 0.362 RESID 300 (W): 0.245 -0.727 0.215 0.030 ----- -0.518 RESID 302 (D): -1.528 -0.123 -1.087 -1.125 ----- -0.127 RESID 303 (V): -0.096 -0.091 -1.005 1.110 ----- -0.262 RESID 304 (T): -4.771 -0.164 0.161 -1.594 ----- 0.022 RESID 305 (L): -3.539 -0.150 -0.885 -0.334 ----- 0.441 RESID 306 (A): -1.430 -0.408 0.851 -0.117 ----- 0.182 RESID 307 (T): -1.445 0.154 0.194 -0.589 ----- -0.289 RESID 308 (N): -4.529 -0.155 -0.475 0.806 ----- 0.029 RESID 327 (P): ----- -0.157 -1.142 0.850 -0.670 ----- RESID 328 (Q): 0.803 0.012 -0.919 -2.014 0.290 -0.173 RESID 329 (I): 7.492 -0.548 1.065 -0.353 -0.589 -0.359 RESID 330 (M): 4.540 0.115 0.751 -1.004 1.860 -0.293 RESID 331 (Y): 6.342 0.239 0.240 -1.943 1.978 -0.346 RESID 332 (Q): 4.994 0.073 -1.558 -1.215 -0.708 0.484 RESID 333 (A): 0.474 0.153 -1.347 -1.663 -0.789 0.532 RESID 334 (P): ----- 0.051 ----- 0.439 0.938 ----- RESID 335 (G): 1.272 ----- -0.641 -0.072 ----- 0.247 RESID 336 (T): -4.847 0.026 -0.650 -2.400 0.438 -0.467 RESID 337 (L): 11.460 -0.057 0.206 -0.305 1.749 0.710 RESID 338 (F): -0.545 0.091 -1.405 -2.882 1.970 0.209 RESID 339 (T): 2.839 0.007 -1.077 -3.132 1.968 -0.426 RESID 340 (F): 7.724 -0.144 1.342 1.776 1.499 0.808 RESID 341 (P): ----- 0.309 ----- -0.229 0.426 ----- RESID 342 (S): -3.256 0.155 -1.560 -2.578 0.485 0.380 RESID 343 (L): 8.040 0.238 -0.399 -1.714 0.415 0.462 RESID 344 (T): 2.705 -0.095 -1.236 -0.078 -0.450 0.381 RESID 345 (N): -0.794 0.224 -0.116 -2.699 -0.235 -0.339 RESID 346 (F): 0.382 0.403 0.863 -1.394 0.668 -0.671 RESID 347 (N): 6.935 ----- ----- 3.451 ----- -0.757 RESID 353 (L): -0.263 -0.928 1.309 -0.598 ----- -0.241 RESID 354 (G): -3.894 ----- -1.774 -0.169 ----- -0.028 RESID 355 (S): 0.650 -0.206 -0.823 0.181 ----- 0.183 RESID 356 (Q): 1.261 -0.147 -0.588 -0.014 ----- -0.068 RESID 357 (S): 1.557 1.157 -0.069 -0.259 ----- -0.293 RESID 358 (I): 1.484 ----- 0.148 0.154 ----- 0.715 RESID 359 (T): -2.647 0.618 -0.994 -0.924 ----- -0.109 RESID 360 (S): -2.566 -0.343 0.558 -0.460 ----- -0.034 RESID 361 (G): 4.552 ----- -0.906 0.405 ----- 1.672 RESID 362 (K): -2.381 ----- -0.196 -0.669 ----- -0.742 RESID 363 (H): -0.957 -0.504 -0.990 1.333 ----- -0.287 RESID 364 (Y): 1.107 ----- -0.123 -0.913 ----- -0.637 RESID 365 (W): -0.829 ----- -1.372 1.837 ----- 0.039 RESID 367 (V): 0.556 0.025 0.338 -0.946 ----- -0.040 RESID 368 (D): 1.112 ----- -0.268 0.670 ----- 0.698 RESID 369 (V): -1.801 ----- 0.822 -1.278 ----- 0.701 RESID 370 (S): 3.579 ----- -0.215 2.271 ----- 0.298 RESID 371 (K): -5.128 ----- 0.169 0.320 ----- -0.118 RESID 372 (K): -1.943 ----- 0.489 1.585 ----- 0.279 RESID 373 (S): 5.650 -0.125 -0.740 1.105 ----- 1.206 RESID 374 (A): 0.478 ----- -0.496 -0.740 ----- -0.215 RESID 375 (W): -6.634 ----- 2.823 0.416 ----- 0.214 RESID 376 (I): -3.237 ----- 0.583 0.804 ----- 0.117 RESID 377 (L): 1.012 ----- -0.991 1.308 ----- 0.771 RESID 378 (G): -4.823 ----- -0.799 0.520 ----- -0.343 RESID 379 (V): 9.515 -0.978 -1.046 -0.927 ----- 0.698 RESID 380 (C): -0.922 ----- 0.293 -0.565 ----- 0.045 RESID 381 (A): 1.824 -0.078 0.125 1.264 ----- 1.520 RESID 382 (G): 2.961 ----- 0.548 -0.965 ----- 1.001 RESID 383 (F): -1.950 -0.425 1.223 0.219 ----- 0.035 RESID 394 (N): -4.449 -0.214 0.238 -0.105 ----- -0.719 RESID 395 (E): 1.211 ----- 0.544 -0.210 ----- -0.330 RESID 396 (N): 0.489 -0.120 -0.237 -1.090 ----- 0.560 RESID 397 (Y): -3.500 0.704 -1.534 -2.743 ----- -1.069 RESID 398 (Q): -5.978 ----- 0.993 0.474 ----- -2.257 RESID 400 (K): 5.107 0.079 0.112 0.219 ----- 2.734 RESID 401 (Y): 3.160 -0.899 0.798 -2.370 ----- 0.137 RESID 402 (G): 1.102 ----- -0.731 1.127 ----- 0.989 RESID 403 (Y): -2.807 ----- -1.824 0.827 ----- -0.464 RESID 404 (W): -1.584 ----- 0.866 1.802 ----- -0.641 RESID 405 (V): -0.022 ----- 0.312 -0.716 ----- 2.071 RESID 406 (I): -3.900 ----- 0.366 0.219 ----- -0.252 RESID 407 (G): -2.990 ----- -1.544 2.063 ----- 0.215 RESID 408 (L): -1.275 ----- 2.296 -0.170 ----- 0.487 RESID 409 (Q): -0.600 -0.482 -2.163 -0.313 ----- -0.066 RESID 410 (E): -3.414 ----- 0.458 -0.369 ----- -0.287 RESID 414 (Y): 4.976 -0.166 0.603 -0.528 ----- 0.639 RESID 415 (S): 2.703 -0.097 -1.089 -0.407 ----- 0.042 RESID 416 (V): -1.424 ----- -1.152 0.041 ----- -0.013 RESID 417 (F): -1.668 -0.341 0.150 -0.927 ----- -1.260 RESID 418 (Q): 1.702 -0.628 0.980 -0.248 ----- 0.977 RESID 419 (D): -0.374 0.272 1.518 -0.437 ----- -0.077 RESID 420 (G): -1.715 ----- 0.975 0.905 ----- -0.918 RESID 421 (S): 0.899 ----- -0.374 0.203 ----- -0.441 RESID 426 (F): 0.215 -0.070 -1.513 -0.974 ----- 0.154 RESID 427 (A): 3.338 -0.619 -0.475 -0.520 ----- -0.194 RESID 429 (F): 0.887 0.059 -1.478 -0.208 ----- -0.091 RESID 430 (I): 3.302 0.292 -0.061 -1.788 ----- 0.385 RESID 431 (V): 3.843 -0.044 -0.224 0.333 ----- 0.119 RESID 434 (S): 3.103 ----- 0.732 ----- ----- -0.027 RESID 438 (C): -1.050 ----- 0.186 -0.326 ----- 0.036 RESID 440 (D): 2.627 -0.227 -0.389 0.445 ----- -0.100 RESID 441 (R): -2.354 -0.562 0.543 -1.482 ----- -0.384 RESID 442 (V): -2.885 ----- 0.112 -0.164 ----- -0.091 RESID 443 (G): 0.088 ----- -0.948 1.208 ----- 0.280 RESID 444 (V): 0.926 -0.500 -1.803 0.315 ----- 0.155 RESID 445 (F): -6.688 -0.837 1.131 -1.534 ----- -0.200 RESID 446 (V): 2.767 -0.347 -1.412 -0.927 ----- 0.301 RESID 447 (D): -2.587 -0.256 0.096 0.439 ----- -0.808 RESID 448 (Y): -1.371 -0.309 1.101 -0.988 ----- 0.702 RESID 449 (E): 0.009 -0.050 1.645 1.664 ----- -0.711 RESID 450 (A): 1.172 -0.169 -0.476 -0.522 ----- -0.608 RESID 451 (C): -3.027 ----- 0.220 0.029 ----- -0.484 RESID 452 (T): -3.555 ----- 0.149 -1.286 ----- 0.189 RESID 453 (V): -4.996 ----- -0.382 0.914 ----- -0.712 RESID 454 (S): -1.806 ----- -2.155 0.824 ----- 0.138 RESID 455 (F): -2.743 ----- 0.667 -1.084 ----- -0.734 RESID 456 (F): -0.150 ----- -0.397 0.337 ----- 0.703 RESID 457 (N): -1.906 -0.522 -0.895 1.069 ----- 0.726 RESID 458 (I): 0.299 ----- -0.745 -1.081 ----- -0.294 RESID 459 (T): 2.850 -0.093 -1.370 0.157 ----- -0.443 RESID 460 (N): -0.224 -0.113 -0.412 -1.551 ----- -1.420 RESID 461 (H): -5.566 -0.098 -0.783 -0.405 ----- -0.435 RESID 462 (G): -0.370 ----- -0.860 1.954 ----- -0.095 RESID 463 (F): 1.421 -0.115 0.059 -0.377 ----- -0.451 RESID 464 (L): 0.685 ----- 0.479 -0.070 ----- -0.121 RESID 465 (I): 0.249 ----- 0.276 -0.471 ----- 0.370 RESID 466 (Y): -2.673 -0.561 -1.730 1.918 ----- -0.318 RESID 467 (K): 3.777 ----- 0.895 -0.753 ----- -0.259 RESID 468 (F): -0.568 -0.073 0.789 -0.383 ----- 0.166 RESID 469 (S): -1.060 0.052 -1.608 -0.559 ----- -0.074 RESID 470 (Q): -0.897 -0.183 1.494 -0.314 ----- 0.753 RESID 471 (C): -2.183 ----- 0.241 1.769 ----- 0.273 RESID 472 (S): -2.559 -0.199 0.664 -2.153 ----- -0.368 RESID 473 (F): -0.861 0.246 -0.918 -2.375 ----- -0.850 RESID 477 (V): -7.841 ----- -0.779 -1.527 ----- 0.160 RESID 478 (F): -4.123 ----- ----- 0.613 ----- -0.799 RESID 480 (Y): -4.625 0.031 0.255 -0.086 ----- 0.015 RESID 481 (L): 1.653 -0.239 -0.379 1.420 ----- 0.368 RESID 482 (N): -5.054 ----- ----- -1.057 ----- -0.133 RESID 487 (T): -0.201 -0.154 -0.680 -0.377 ----- -0.204 RESID 488 (V): 3.702 ----- 0.839 0.583 ----- 1.312 RESID 490 (M): -6.315 -0.140 -0.168 -0.712 ----- -0.100 RESID 491 (T): -1.821 -0.038 -0.099 0.502 ----- 0.073 RESID 492 (L): 6.414 -0.466 -1.110 1.757 ----- 0.714 RESID 493 (C): -0.397 0.562 0.408 -4.097 ----- -0.297 RESID 494 (S): 8.824 ----- -0.190 -1.256 ----- 0.249 DATA CS_STAT_INFO N RMS: 3.466 ppm Count: 141 Average Difference: 0.058 +/- 3.478 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 102 Average Difference: 0.128 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 139 Average Difference: 0.168 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 143 Average Difference: 0.213 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 19 Average Difference: -0.592 +/- 1.004 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 141 Average Difference: -0.028 +/- 0.626 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 292 (E): N 122.345 122.345 122.379 -0.034 RESID 292 (E): HA 3.992 3.992 3.994 -0.002 RESID 292 (E): C 178.218 178.218 177.762 0.456 RESID 292 (E): CA 58.828 58.828 59.562 -0.735 RESID 292 (E): H 8.831 8.831 8.557 0.274 RESID 293 (L): N 121.001 121.001 118.333 2.668 RESID 293 (L): C 177.175 177.175 177.621 -0.446 RESID 293 (L): CA 57.044 57.044 57.281 -0.236 RESID 293 (L): H 7.976 7.976 7.960 0.016 RESID 294 (T): N 113.069 113.069 113.959 -0.890 RESID 294 (T): HA 3.916 3.916 3.715 0.201 RESID 294 (T): C 176.200 176.200 175.373 0.827 RESID 294 (T): CA 66.164 66.164 66.456 -0.292 RESID 294 (T): H 7.535 7.535 7.490 0.045 RESID 295 (D): N 119.926 119.926 119.770 0.156 RESID 295 (D): HA 4.085 4.085 4.355 -0.270 RESID 295 (D): C 177.314 177.314 177.993 -0.679 RESID 295 (D): CA 56.808 56.808 56.316 0.492 RESID 295 (D): H 7.530 7.530 7.978 -0.448 RESID 296 (A): N 121.726 121.726 122.358 -0.632 RESID 296 (A): HA 4.109 4.109 3.447 0.662 RESID 296 (A): C 178.659 178.659 179.116 -0.457 RESID 296 (A): CA 54.655 54.655 53.859 0.796 RESID 296 (A): H 7.227 7.227 6.992 0.235 RESID 297 (R): N 112.468 112.468 116.477 -4.009 RESID 297 (R): C 178.033 178.033 177.956 0.077 RESID 297 (R): CA 58.424 58.424 57.881 0.543 RESID 297 (R): H 7.370 7.370 7.327 0.043 RESID 298 (R): N 118.926 118.926 118.559 0.367 RESID 298 (R): HA 3.832 3.832 3.908 -0.076 RESID 298 (R): C 176.827 176.827 176.934 -0.107 RESID 298 (R): CA 58.289 58.289 58.183 0.106 RESID 298 (R): H 7.059 7.059 7.104 -0.045 RESID 299 (Y): N 118.201 118.201 116.188 2.013 RESID 299 (Y): HA 4.853 4.853 4.741 0.112 RESID 299 (Y): C 174.832 174.832 174.364 0.468 RESID 299 (Y): CA 56.943 56.943 56.131 0.812 RESID 299 (Y): H 7.800 7.800 7.440 0.360 RESID 300 (W): N 123.427 123.427 123.187 0.240 RESID 300 (W): HA 4.577 4.577 5.319 -0.742 RESID 300 (W): C 177.082 177.082 176.777 0.305 RESID 300 (W): CA 58.558 58.558 58.558 0.000 RESID 300 (W): H 7.122 7.122 7.656 -0.534 RESID 302 (D): N 122.160 122.160 123.628 -1.468 RESID 302 (D): HA 4.605 4.605 4.735 -0.130 RESID 302 (D): C 174.786 174.786 175.847 -1.061 RESID 302 (D): CA 53.005 53.005 54.135 -1.130 RESID 302 (D): H 8.496 8.496 8.624 -0.128 RESID 303 (V): N 126.934 126.934 126.241 0.693 RESID 303 (V): HA 4.096 4.096 4.192 -0.096 RESID 303 (V): C 174.670 174.670 175.655 -0.985 RESID 303 (V): CA 62.429 62.429 61.438 0.992 RESID 303 (V): H 7.877 7.877 8.127 -0.250 RESID 304 (T): N 114.829 114.829 118.757 -3.928 RESID 304 (T): HA 4.536 4.536 4.765 -0.229 RESID 304 (T): C 173.951 173.951 174.102 -0.151 RESID 304 (T): CA 58.592 58.592 60.132 -1.540 RESID 304 (T): H 8.321 8.321 8.258 0.063 RESID 305 (L): N 121.392 121.392 125.103 -3.711 RESID 305 (L): HA 4.322 4.322 4.504 -0.182 RESID 305 (L): C 175.876 175.876 176.683 -0.807 RESID 305 (L): CA 54.526 54.526 54.898 -0.372 RESID 305 (L): H 8.967 8.967 8.514 0.453 RESID 306 (A): N 124.039 124.039 126.100 -2.061 RESID 306 (A): HA 4.385 4.385 4.749 -0.364 RESID 306 (A): C 177.360 177.360 176.878 0.482 RESID 306 (A): CA 50.515 50.515 50.689 -0.174 RESID 306 (A): H 8.409 8.409 8.289 0.120 RESID 307 (T): N 114.041 114.041 116.171 -2.130 RESID 307 (T): HA 4.398 4.398 4.272 0.126 RESID 307 (T): C 174.206 174.206 173.790 0.416 RESID 307 (T): CA 61.722 61.722 62.450 -0.728 RESID 307 (T): H 8.146 8.146 8.404 -0.258 RESID 308 (N): N 119.841 119.841 124.239 -4.398 RESID 308 (N): HA 4.687 4.687 4.818 -0.131 RESID 308 (N): C 174.577 174.577 174.994 -0.417 RESID 308 (N): CA 52.871 52.871 52.453 0.417 RESID 308 (N): H 8.470 8.470 8.448 0.022 RESID 327 (P): HA 4.207 4.207 4.334 -0.127 RESID 327 (P): C 176.641 176.641 178.314 -1.673 RESID 327 (P): CA 63.443 63.443 63.312 0.131 RESID 327 (P): CB 31.714 31.714 32.022 -0.308 RESID 328 (Q): N 118.424 118.424 118.029 0.395 RESID 328 (Q): HA 4.111 4.111 4.032 0.079 RESID 328 (Q): C 175.853 175.853 176.016 -0.163 RESID 328 (Q): CA 56.136 56.136 58.352 -2.216 RESID 328 (Q): CB 28.981 28.981 28.497 0.484 RESID 328 (Q): H 8.139 8.139 8.669 -0.530 RESID 329 (I): N 119.966 119.966 108.865 11.101 RESID 329 (I): HA 3.998 3.998 4.559 -0.561 RESID 329 (I): C 175.690 175.690 175.560 0.130 RESID 329 (I): CA 60.601 60.601 58.675 1.926 RESID 329 (I): CB 38.274 38.274 36.985 1.289 RESID 329 (I): H 7.688 7.688 7.772 -0.084 RESID 330 (M): N 123.189 123.189 121.685 1.504 RESID 330 (M): HA 4.286 4.286 3.450 0.836 RESID 330 (M): C 175.389 175.389 174.640 0.749 RESID 330 (M): CA 55.046 55.046 56.590 -1.544 RESID 330 (M): CB 32.499 32.499 30.990 1.509 RESID 330 (M): H 8.044 8.044 8.163 -0.119 RESID 331 (Y): N 121.297 121.297 111.030 10.267 RESID 331 (Y): HA 4.398 4.398 4.108 0.290 RESID 331 (Y): C 174.879 174.879 174.900 -0.021 RESID 331 (Y): CA 57.599 57.599 58.942 -1.343 RESID 331 (Y): CB 38.825 38.825 34.634 4.191 RESID 331 (Y): H 8.024 8.024 8.164 -0.140 RESID 332 (Q): N 122.431 122.431 117.287 5.144 RESID 332 (Q): HA 4.148 4.148 4.326 -0.178 RESID 332 (Q): C 174.345 174.345 176.137 -1.792 RESID 332 (Q): CA 54.714 54.714 55.229 -0.515 RESID 332 (Q): CB 29.741 29.741 30.161 -0.420 RESID 332 (Q): H 7.894 7.894 7.715 0.179 RESID 333 (A): N 126.670 126.670 125.781 0.889 RESID 333 (A): HA 4.367 4.367 4.190 0.177 RESID 333 (A): C 175.459 175.459 176.283 -0.824 RESID 333 (A): CA 50.358 50.358 52.126 -1.768 RESID 333 (A): CB 17.603 17.603 18.187 -0.584 RESID 333 (A): H 8.141 8.141 7.608 0.533 RESID 334 (P): HA 4.273 4.273 4.239 0.034 RESID 334 (P): CA 63.318 63.318 62.907 0.411 RESID 334 (P): CB 31.697 31.697 30.648 1.048 RESID 335 (G): N 109.630 109.630 108.339 1.291 RESID 335 (G): C 174.322 174.322 175.125 -0.803 RESID 335 (G): CA 45.255 45.255 45.480 -0.225 RESID 335 (G): H 8.478 8.478 8.379 0.099 RESID 336 (T): N 113.015 113.015 118.343 -5.328 RESID 336 (T): HA 4.210 4.210 4.388 -0.178 RESID 336 (T): C 174.067 174.067 174.803 -0.736 RESID 336 (T): CA 61.547 61.547 64.560 -3.013 RESID 336 (T): CB 69.516 69.516 69.498 0.019 RESID 336 (T): H 7.734 7.734 8.309 -0.575 RESID 337 (L): N 123.635 123.635 114.364 9.271 RESID 337 (L): HA 4.152 4.152 4.167 -0.015 RESID 337 (L): C 176.618 176.618 177.117 -0.499 RESID 337 (L): CA 55.025 55.025 56.486 -1.461 RESID 337 (L): CB 42.098 42.098 40.445 1.653 RESID 337 (L): H 8.087 8.087 7.727 0.360 RESID 338 (F): N 120.255 120.255 121.171 -0.916 RESID 338 (F): HA 4.496 4.496 4.337 0.159 RESID 338 (F): C 175.227 175.227 176.230 -1.003 RESID 338 (F): CA 57.234 57.234 61.603 -4.369 RESID 338 (F): CB 39.290 39.290 38.883 0.407 RESID 338 (F): H 8.017 8.017 8.695 -0.678 RESID 339 (T): N 115.141 115.141 110.742 4.399 RESID 339 (T): HA 4.137 4.137 4.023 0.114 RESID 339 (T): C 173.255 173.255 174.135 -0.880 RESID 339 (T): CA 61.244 61.244 64.564 -3.320 RESID 339 (T): CB 69.643 69.643 67.670 1.973 RESID 339 (T): H 7.741 7.741 8.161 -0.420 RESID 340 (F): N 122.603 122.603 113.949 8.654 RESID 340 (F): HA 4.571 4.571 4.525 0.046 RESID 340 (F): C 173.858 173.858 172.401 1.457 RESID 340 (F): CA 56.874 56.874 55.270 1.604 RESID 340 (F): CB 39.250 39.250 37.663 1.587 RESID 340 (F): H 7.996 7.996 7.238 0.758 RESID 341 (P): HA 4.278 4.278 4.018 0.260 RESID 341 (P): CA 63.297 63.297 63.505 -0.208 RESID 341 (P): CB 31.190 31.190 30.824 0.366 RESID 342 (S): N 114.918 114.918 118.390 -3.472 RESID 342 (S): HA 4.334 4.334 4.259 0.075 RESID 342 (S): C 174.508 174.508 175.633 -1.125 RESID 342 (S): CA 58.019 58.019 60.929 -2.910 RESID 342 (S): CB 63.587 63.587 62.991 0.596 RESID 342 (S): H 8.119 8.119 8.201 -0.082 RESID 343 (L): N 123.426 123.426 115.654 7.772 RESID 343 (L): HA 4.307 4.307 4.121 0.186 RESID 343 (L): C 177.314 177.314 177.730 -0.416 RESID 343 (L): CA 55.224 55.224 56.503 -1.279 RESID 343 (L): CB 41.934 41.934 41.471 0.463 RESID 343 (L): H 8.180 8.180 7.610 0.570 RESID 344 (T): N 112.921 112.921 109.773 3.148 RESID 344 (T): HA 4.144 4.144 4.210 -0.066 RESID 344 (T): C 173.928 173.928 174.970 -1.042 RESID 344 (T): CA 61.565 61.565 62.212 -0.647 RESID 344 (T): CB 69.396 69.396 69.980 -0.584 RESID 344 (T): H 7.911 7.911 7.561 0.350 RESID 345 (N): N 119.978 119.978 119.619 0.359 RESID 345 (N): HA 4.482 4.482 4.291 0.191 RESID 345 (N): C 174.137 174.137 175.662 -1.525 RESID 345 (N): CA 52.938 52.938 55.922 -2.984 RESID 345 (N): CB 38.110 38.110 37.497 0.613 RESID 345 (N): H 8.097 8.097 8.701 -0.605 RESID 346 (F): N 120.030 120.030 123.765 -3.735 RESID 346 (F): HA 4.482 4.482 4.478 0.004 RESID 346 (F): C 174.693 174.693 174.260 0.433 RESID 346 (F): CA 57.381 57.381 58.219 -0.839 RESID 346 (F): CB 39.313 39.313 37.470 1.843 RESID 346 (F): H 7.919 7.919 8.136 -0.217 RESID 347 (N): N 125.759 125.759 120.187 5.572 RESID 347 (N): CA 57.145 57.145 52.742 4.403 RESID 347 (N): H 7.656 7.656 8.095 -0.439 RESID 353 (L): N 120.532 120.532 120.815 -0.283 RESID 353 (L): HA 4.398 4.398 5.341 -0.943 RESID 353 (L): C 178.380 178.380 177.083 1.297 RESID 353 (L): CA 51.933 51.933 52.545 -0.613 RESID 353 (L): H 8.518 8.518 8.780 -0.262 RESID 354 (G): N 102.514 102.514 106.543 -4.029 RESID 354 (G): C 172.884 172.884 174.413 -1.529 RESID 354 (G): CA 44.491 44.491 44.864 -0.373 RESID 354 (G): H 8.051 8.051 8.104 -0.053 RESID 355 (S): N 113.869 113.869 112.890 0.979 RESID 355 (S): HA 4.015 4.015 4.287 -0.272 RESID 355 (S): C 174.276 174.276 175.005 -0.729 RESID 355 (S): CA 59.770 59.770 59.709 0.061 RESID 355 (S): H 8.724 8.724 8.489 0.235 RESID 356 (Q): N 121.985 121.985 120.858 1.127 RESID 356 (Q): HA 4.474 4.474 4.647 -0.173 RESID 356 (Q): C 173.905 173.905 174.559 -0.654 RESID 356 (Q): CA 54.655 54.655 54.761 -0.106 RESID 356 (Q): H 7.995 7.995 8.061 -0.066 RESID 357 (S): N 118.695 118.695 117.134 1.561 RESID 357 (S): HA 4.852 4.852 3.699 1.153 RESID 357 (S): C 173.835 173.835 173.911 -0.076 RESID 357 (S): CA 56.472 56.472 56.751 -0.279 RESID 357 (S): H 8.145 8.145 8.440 -0.295 RESID 358 (I): N 123.370 123.370 121.935 1.435 RESID 358 (I): C 175.018 175.018 174.869 0.149 RESID 358 (I): CA 60.780 60.780 60.623 0.157 RESID 358 (I): H 8.813 8.813 8.102 0.711 RESID 359 (T): N 113.324 113.324 115.703 -2.379 RESID 359 (T): HA 3.967 3.967 3.354 0.613 RESID 359 (T): C 172.026 172.026 173.082 -1.056 RESID 359 (T): CA 59.366 59.366 60.259 -0.893 RESID 359 (T): H 8.250 8.250 8.375 -0.125 RESID 360 (S): N 111.494 111.494 114.140 -2.646 RESID 360 (S): HA 4.085 4.085 4.439 -0.354 RESID 360 (S): C 173.835 173.835 173.284 0.551 RESID 360 (S): CA 57.818 57.818 58.261 -0.443 RESID 360 (S): H 6.964 6.964 6.971 -0.007 RESID 361 (G): N 112.909 112.909 108.314 4.595 RESID 361 (G): C 171.400 171.400 172.391 -0.991 RESID 361 (G): CA 45.265 45.265 44.877 0.388 RESID 361 (G): H 10.408 10.408 8.702 1.706 RESID 362 (K): N 118.005 118.005 120.388 -2.383 RESID 362 (K): C 175.366 175.366 175.565 -0.199 RESID 362 (K): CA 54.621 54.621 55.291 -0.670 RESID 362 (K): H 7.310 7.310 8.054 -0.744 RESID 363 (H): N 118.405 118.405 119.364 -0.959 RESID 363 (H): HA 4.880 4.880 5.387 -0.507 RESID 363 (H): C 172.467 172.467 173.461 -0.994 RESID 363 (H): CA 56.371 56.371 55.041 1.330 RESID 363 (H): H 8.399 8.399 8.689 -0.290 RESID 364 (Y): N 125.182 125.182 124.079 1.103 RESID 364 (Y): C 172.852 172.852 172.979 -0.127 RESID 364 (Y): CA 55.361 55.361 56.277 -0.916 RESID 364 (Y): H 8.153 8.153 8.794 -0.641 RESID 365 (W): N 123.210 123.210 124.043 -0.833 RESID 365 (W): C 171.510 171.510 172.887 -1.377 RESID 365 (W): CA 57.549 57.549 55.717 1.832 RESID 365 (W): H 7.621 7.621 7.587 0.034 RESID 367 (V): N 122.416 122.416 121.526 0.890 RESID 367 (V): HA 4.756 4.756 4.799 -0.043 RESID 367 (V): C 174.461 174.461 174.129 0.332 RESID 367 (V): CA 60.208 60.208 60.462 -0.255 RESID 367 (V): H 8.910 8.910 8.916 -0.006 RESID 368 (D): N 128.257 128.257 128.023 0.234 RESID 368 (D): C 175.343 175.343 175.548 -0.205 RESID 368 (D): CA 53.914 53.914 53.174 0.740 RESID 368 (D): H 9.795 9.795 9.127 0.668 RESID 369 (V): N 118.519 118.519 121.318 -2.799 RESID 369 (V): C 176.131 176.131 175.195 0.936 RESID 369 (V): CA 59.027 59.027 60.374 -1.347 RESID 369 (V): H 8.394 8.394 7.781 0.613 RESID 370 (S): N 123.584 123.584 120.452 3.132 RESID 370 (S): C 174.829 174.829 174.994 -0.165 RESID 370 (S): CA 61.285 61.285 58.838 2.447 RESID 370 (S): H 8.754 8.754 8.439 0.315 RESID 371 (K): N 115.025 115.025 120.022 -4.997 RESID 371 (K): C 175.922 175.922 175.814 0.108 RESID 371 (K): CA 58.222 58.222 57.919 0.303 RESID 371 (K): H 8.789 8.789 8.902 -0.113 RESID 372 (K): N 117.904 117.904 119.863 -1.959 RESID 372 (K): C 177.824 177.824 177.439 0.385 RESID 372 (K): CA 57.784 57.784 56.350 1.434 RESID 372 (K): H 7.825 7.825 7.548 0.277 RESID 373 (S): N 122.569 122.569 117.162 5.407 RESID 373 (S): HA 4.348 4.348 4.461 -0.113 RESID 373 (S): C 172.270 172.270 173.018 -0.748 RESID 373 (S): CA 58.996 58.996 58.154 0.842 RESID 373 (S): H 9.839 9.839 8.630 1.209 RESID 374 (A): N 120.821 120.821 121.002 -0.181 RESID 374 (A): C 174.253 174.253 174.688 -0.435 RESID 374 (A): CA 51.020 51.020 51.699 -0.679 RESID 374 (A): H 7.130 7.130 7.391 -0.261 RESID 375 (W): N 109.378 109.378 116.025 -6.647 RESID 375 (W): C 176.096 176.096 173.293 2.803 RESID 375 (W): CA 56.909 56.909 56.512 0.397 RESID 375 (W): H 7.876 7.876 7.675 0.201 RESID 376 (I): N 118.409 118.409 121.670 -3.261 RESID 376 (I): C 175.405 175.405 174.843 0.562 RESID 376 (I): CA 60.679 60.679 59.897 0.782 RESID 376 (I): H 9.270 9.270 9.179 0.091 RESID 377 (L): N 122.952 122.952 121.957 0.995 RESID 377 (L): C 174.967 174.967 175.971 -1.004 RESID 377 (L): CA 54.520 54.520 53.227 1.294 RESID 377 (L): H 9.422 9.422 8.666 0.756 RESID 378 (G): N 103.446 103.446 108.204 -4.758 RESID 378 (G): C 171.976 171.976 172.614 -0.638 RESID 378 (G): CA 47.251 47.251 46.799 0.452 RESID 378 (G): H 8.366 8.366 8.741 -0.375 RESID 379 (V): N 130.348 130.348 120.634 9.714 RESID 379 (V): HA 4.164 4.164 5.271 -1.107 RESID 379 (V): C 172.847 172.847 174.051 -1.204 RESID 379 (V): CA 60.477 60.477 61.758 -1.281 RESID 379 (V): H 9.224 9.224 8.460 0.764 RESID 380 (C): N 122.658 122.658 123.641 -0.983 RESID 380 (C): C 173.630 173.630 173.488 0.142 RESID 380 (C): CA 55.429 55.429 55.835 -0.406 RESID 380 (C): H 9.398 9.398 9.369 0.029 RESID 381 (A): N 127.998 127.998 125.461 2.537 RESID 381 (A): HA 5.049 5.049 5.132 -0.083 RESID 381 (A): C 176.479 176.479 176.377 0.102 RESID 381 (A): CA 52.400 52.400 51.158 1.242 RESID 381 (A): H 9.478 9.478 7.995 1.483 RESID 382 (G): N 108.533 108.533 105.683 2.850 RESID 382 (G): C 173.580 173.580 172.999 0.581 RESID 382 (G): CA 43.212 43.212 44.222 -1.010 RESID 382 (G): H 8.194 8.194 7.251 0.943 RESID 383 (F): N 116.476 116.476 118.429 -1.953 RESID 383 (F): HA 4.536 4.536 4.961 -0.425 RESID 383 (F): C 178.079 178.079 176.847 1.232 RESID 383 (F): CA 56.627 56.627 56.407 0.220 RESID 383 (F): H 8.290 8.290 8.254 0.036 RESID 394 (N): N 112.033 112.033 115.975 -3.942 RESID 394 (N): HA 4.715 4.715 4.805 -0.090 RESID 394 (N): C 173.835 173.835 173.933 -0.098 RESID 394 (N): CA 51.929 51.929 51.920 0.008 RESID 394 (N): H 6.912 6.912 7.581 -0.669 RESID 395 (E): N 117.585 117.585 116.379 1.206 RESID 395 (E): C 175.574 175.574 175.051 0.523 RESID 395 (E): CA 56.808 56.808 57.053 -0.245 RESID 395 (E): H 7.354 7.354 7.677 -0.323 RESID 396 (N): N 118.664 118.664 118.183 0.481 RESID 396 (N): HA 4.536 4.536 4.665 -0.129 RESID 396 (N): C 173.441 173.441 173.684 -0.243 RESID 396 (N): CA 50.448 50.448 51.543 -1.095 RESID 396 (N): H 8.082 8.082 7.523 0.559 RESID 397 (Y): N 117.301 117.301 120.814 -3.513 RESID 397 (Y): HA 4.605 4.605 3.908 0.697 RESID 397 (Y): C 173.186 173.186 174.728 -1.542 RESID 397 (Y): CA 55.530 55.530 58.284 -2.754 RESID 397 (Y): H 6.101 6.101 7.186 -1.085 RESID 398 (Q): N 114.934 114.934 120.917 -5.983 RESID 398 (Q): C 175.064 175.064 174.074 0.990 RESID 398 (Q): CA 53.241 53.241 52.771 0.470 RESID 398 (Q): H 6.115 6.115 8.377 -2.262 RESID 400 (K): N 120.723 120.723 115.162 5.561 RESID 400 (K): HA 4.068 4.068 4.037 0.031 RESID 400 (K): C 177.244 177.244 177.267 -0.023 RESID 400 (K): CA 58.289 58.289 58.127 0.162 RESID 400 (K): H 10.775 10.775 7.989 2.786 RESID 401 (Y): N 120.182 120.182 117.642 2.540 RESID 401 (Y): HA 3.612 3.612 4.599 -0.987 RESID 401 (Y): C 175.853 175.853 174.873 0.980 RESID 401 (Y): CA 53.847 53.847 56.102 -2.255 RESID 401 (Y): H 7.647 7.647 7.548 0.099 RESID 402 (G): N 107.764 107.764 106.700 1.064 RESID 402 (G): C 171.679 171.679 172.408 -0.729 RESID 402 (G): CA 45.972 45.972 44.839 1.133 RESID 402 (G): H 8.057 8.057 7.074 0.983 RESID 403 (Y): N 115.659 115.659 118.470 -2.811 RESID 403 (Y): C 173.013 173.013 174.843 -1.830 RESID 403 (Y): CA 57.515 57.515 56.694 0.821 RESID 403 (Y): H 6.585 6.585 7.052 -0.467 RESID 404 (W): N 125.437 125.437 126.990 -1.553 RESID 404 (W): C 175.405 175.405 174.719 0.686 RESID 404 (W): CA 57.650 57.650 55.726 1.924 RESID 404 (W): H 8.420 8.420 9.078 -0.658 RESID 405 (V): N 116.317 116.317 116.879 -0.562 RESID 405 (V): C 174.368 174.368 174.000 0.368 RESID 405 (V): CA 58.525 58.525 59.766 -1.241 RESID 405 (V): H 9.825 9.825 7.764 2.061 RESID 406 (I): N 110.464 110.464 114.812 -4.348 RESID 406 (I): C 174.879 174.879 174.849 0.030 RESID 406 (I): CA 58.929 58.929 58.545 0.384 RESID 406 (I): H 8.268 8.268 8.516 -0.248 RESID 407 (G): N 105.424 105.424 108.427 -3.003 RESID 407 (G): C 169.418 169.418 170.974 -1.556 RESID 407 (G): CA 45.770 45.770 43.722 2.048 RESID 407 (G): H 9.115 9.115 8.912 0.203 RESID 408 (L): N 118.628 118.628 119.915 -1.287 RESID 408 (L): C 176.224 176.224 173.935 2.289 RESID 408 (L): CA 52.265 52.265 52.441 -0.176 RESID 408 (L): H 7.892 7.892 7.418 0.474 RESID 409 (Q): N 123.541 123.541 124.144 -0.603 RESID 409 (Q): HA 4.233 4.233 4.711 -0.478 RESID 409 (Q): C 173.000 173.000 175.160 -2.160 RESID 409 (Q): CA 54.284 54.284 54.597 -0.313 RESID 409 (Q): H 8.375 8.375 8.446 -0.071 RESID 410 (E): N 117.179 117.179 120.585 -3.406 RESID 410 (E): C 176.800 176.800 176.335 0.465 RESID 410 (E): CA 56.809 56.809 57.170 -0.362 RESID 410 (E): H 8.864 8.864 9.141 -0.277 RESID 414 (Y): N 128.783 128.783 124.130 4.653 RESID 414 (Y): HA 5.192 5.192 5.378 -0.186 RESID 414 (Y): C 176.827 176.827 176.226 0.601 RESID 414 (Y): CA 57.212 57.212 57.849 -0.637 RESID 414 (Y): H 9.145 9.145 8.487 0.658 RESID 415 (S): N 117.388 117.388 114.765 2.623 RESID 415 (S): HA 5.049 5.049 5.072 -0.023 RESID 415 (S): C 170.913 170.913 172.018 -1.105 RESID 415 (S): CA 57.482 57.482 58.130 -0.648 RESID 415 (S): H 9.192 9.192 9.134 0.058 RESID 416 (V): N 119.557 119.557 121.552 -1.995 RESID 416 (V): C 172.653 172.653 173.902 -1.249 RESID 416 (V): CA 59.703 59.703 59.871 -0.168 RESID 416 (V): H 8.761 8.761 8.787 -0.026 RESID 417 (F): N 127.341 127.341 129.659 -2.318 RESID 417 (F): HA 4.267 4.267 4.694 -0.427 RESID 417 (F): C 174.925 174.925 175.015 -0.090 RESID 417 (F): CA 58.458 58.458 59.261 -0.803 RESID 417 (F): H 7.150 7.150 8.382 -1.232 RESID 418 (Q): N 122.834 122.834 121.140 1.694 RESID 418 (Q): HA 4.125 4.125 4.759 -0.634 RESID 418 (Q): C 176.038 176.038 175.063 0.975 RESID 418 (Q): CA 53.679 53.679 53.932 -0.253 RESID 418 (Q): H 8.693 8.693 7.725 0.968 RESID 419 (D): N 119.994 119.994 120.372 -0.378 RESID 419 (D): HA 4.964 4.964 4.695 0.269 RESID 419 (D): C 178.218 178.218 176.704 1.514 RESID 419 (D): CA 54.991 54.991 55.430 -0.439 RESID 419 (D): H 8.425 8.425 8.506 -0.081 RESID 420 (G): N 107.499 107.499 109.133 -1.634 RESID 420 (G): C 174.415 174.415 173.286 1.129 RESID 420 (G): CA 44.735 44.735 43.796 0.939 RESID 420 (G): H 8.112 8.112 9.016 -0.904 RESID 421 (S): N 115.128 115.128 114.360 0.768 RESID 421 (S): C 176.177 176.177 176.575 -0.398 RESID 421 (S): CA 57.515 57.515 57.358 0.156 RESID 421 (S): H 8.016 8.016 8.418 -0.402 RESID 426 (F): N 115.968 115.968 115.750 0.218 RESID 426 (F): HA 4.525 4.525 4.585 -0.060 RESID 426 (F): C 173.511 173.511 175.023 -1.512 RESID 426 (F): CA 56.707 56.707 57.675 -0.968 RESID 426 (F): H 7.817 7.817 7.660 0.157 RESID 427 (A): N 124.435 124.435 121.099 3.336 RESID 427 (A): HA 4.219 4.219 4.847 -0.628 RESID 427 (A): C 173.835 173.835 174.316 -0.481 RESID 427 (A): CA 48.933 48.933 49.460 -0.527 RESID 427 (A): H 7.451 7.451 7.646 -0.195 RESID 429 (F): N 122.819 122.819 121.940 0.879 RESID 429 (F): HA 4.795 4.795 4.743 0.052 RESID 429 (F): C 173.232 173.232 174.718 -1.486 RESID 429 (F): CA 55.556 55.556 55.771 -0.215 RESID 429 (F): H 8.009 8.009 8.108 -0.099 RESID 430 (I): N 127.916 127.916 124.624 3.292 RESID 430 (I): HA 3.992 3.992 3.712 0.280 RESID 430 (I): C 175.459 175.459 175.526 -0.067 RESID 430 (I): CA 60.443 60.443 62.239 -1.796 RESID 430 (I): H 8.069 8.069 7.694 0.374 RESID 431 (V): N 131.283 131.283 127.427 3.856 RESID 431 (V): HA 4.261 4.261 4.311 -0.050 RESID 431 (V): C 173.580 173.580 173.812 -0.232 RESID 431 (V): CA 58.828 58.828 58.493 0.335 RESID 431 (V): H 8.332 8.332 8.225 0.107 RESID 434 (S): N 121.965 121.965 118.854 3.111 RESID 434 (S): C 174.529 174.529 173.883 0.646 RESID 434 (S): H 8.546 8.546 8.579 -0.034 RESID 438 (C): N 126.863 126.863 127.566 -0.703 RESID 438 (C): C 173.441 173.441 173.232 0.209 RESID 438 (C): CA 58.256 58.256 58.150 0.106 RESID 438 (C): H 8.557 8.557 8.534 0.023 RESID 440 (D): N 123.283 123.283 120.716 2.567 RESID 440 (D): HA 4.550 4.550 4.778 -0.228 RESID 440 (D): C 175.505 175.505 175.870 -0.365 RESID 440 (D): CA 55.227 55.227 54.798 0.429 RESID 440 (D): H 9.027 9.027 9.126 -0.099 RESID 441 (R): N 116.407 116.407 118.748 -2.341 RESID 441 (R): HA 4.316 4.316 4.915 -0.599 RESID 441 (R): C 173.858 173.858 173.320 0.538 RESID 441 (R): CA 54.486 54.486 55.978 -1.492 RESID 441 (R): H 6.962 6.962 7.347 -0.385 RESID 442 (V): N 123.155 123.155 126.045 -2.890 RESID 442 (V): C 174.967 174.967 174.860 0.107 RESID 442 (V): CA 60.174 60.174 60.345 -0.171 RESID 442 (V): H 8.689 8.689 8.785 -0.096 RESID 443 (G): N 114.213 114.213 114.320 -0.107 RESID 443 (G): C 171.584 171.584 172.831 -1.247 RESID 443 (G): CA 44.827 44.827 43.687 1.141 RESID 443 (G): H 9.100 9.100 8.883 0.217 RESID 444 (V): N 126.435 126.435 125.167 1.268 RESID 444 (V): HA 4.123 4.123 4.616 -0.493 RESID 444 (V): C 171.856 171.856 173.587 -1.731 RESID 444 (V): CA 60.712 60.712 60.097 0.615 RESID 444 (V): H 8.485 8.485 8.395 0.090 RESID 445 (F): N 122.110 122.110 128.942 -6.832 RESID 445 (F): HA 4.580 4.580 5.396 -0.816 RESID 445 (F): C 174.598 174.598 173.307 1.291 RESID 445 (F): CA 53.174 53.174 54.933 -1.759 RESID 445 (F): H 8.441 8.441 8.656 -0.215 RESID 446 (V): N 130.057 130.057 126.803 3.254 RESID 446 (V): HA 4.275 4.275 4.685 -0.410 RESID 446 (V): C 172.086 172.086 173.595 -1.509 RESID 446 (V): CA 59.837 59.837 60.797 -0.960 RESID 446 (V): H 9.139 9.139 8.838 0.301 RESID 447 (D): N 124.791 124.791 128.239 -3.448 RESID 447 (D): HA 4.491 4.491 4.752 -0.261 RESID 447 (D): C 176.456 176.456 176.462 -0.006 RESID 447 (D): CA 51.794 51.794 51.319 0.475 RESID 447 (D): H 7.608 7.608 8.413 -0.805 RESID 448 (Y): N 125.168 125.168 126.545 -1.377 RESID 448 (Y): HA 3.793 3.793 4.105 -0.312 RESID 448 (Y): C 177.894 177.894 176.789 1.105 RESID 448 (Y): CA 61.688 61.688 62.676 -0.988 RESID 448 (Y): H 8.778 8.778 8.080 0.698 RESID 449 (E): N 116.788 116.788 116.779 0.009 RESID 449 (E): HA 3.967 3.967 4.001 -0.034 RESID 449 (E): C 178.520 178.520 177.419 1.101 RESID 449 (E): CA 60.578 60.578 59.111 1.467 RESID 449 (E): H 8.003 8.003 8.717 -0.714 RESID 450 (A): N 119.184 119.184 118.523 0.661 RESID 450 (A): HA 4.026 4.026 4.188 -0.162 RESID 450 (A): C 176.664 176.664 177.028 -0.364 RESID 450 (A): CA 51.895 51.895 52.382 -0.487 RESID 450 (A): H 7.695 7.695 8.322 -0.627 RESID 451 (C): N 112.485 112.485 115.472 -2.987 RESID 451 (C): C 173.047 173.047 172.808 0.239 RESID 451 (C): CA 59.063 59.063 59.197 -0.134 RESID 451 (C): H 7.880 7.880 8.364 -0.484 RESID 452 (T): N 106.985 106.985 110.592 -3.607 RESID 452 (T): C 173.335 173.335 173.176 0.159 RESID 452 (T): CA 58.727 58.727 60.008 -1.281 RESID 452 (T): H 7.623 7.623 7.429 0.194 RESID 453 (V): N 119.085 119.085 124.270 -5.185 RESID 453 (V): C 174.741 174.741 175.136 -0.395 RESID 453 (V): CA 61.756 61.756 60.826 0.930 RESID 453 (V): H 7.900 7.900 8.614 -0.714 RESID 454 (S): N 121.792 121.792 123.369 -1.577 RESID 454 (S): C 170.888 170.888 172.983 -2.095 RESID 454 (S): CA 57.482 57.482 56.960 0.522 RESID 454 (S): H 9.034 9.034 8.862 0.172 RESID 455 (F): N 117.889 117.889 120.653 -2.764 RESID 455 (F): C 175.064 175.064 174.433 0.631 RESID 455 (F): CA 55.361 55.361 56.347 -0.987 RESID 455 (F): H 8.076 8.076 8.822 -0.746 RESID 456 (F): N 121.297 121.297 121.451 -0.154 RESID 456 (F): C 175.018 175.018 175.420 -0.402 RESID 456 (F): CA 56.808 56.808 56.473 0.335 RESID 456 (F): H 10.023 10.023 9.324 0.699 RESID 457 (N): N 120.535 120.535 122.444 -1.909 RESID 457 (N): HA 4.591 4.591 5.116 -0.525 RESID 457 (N): C 175.157 175.157 176.055 -0.898 RESID 457 (N): CA 51.659 51.659 50.593 1.066 RESID 457 (N): H 9.646 9.646 8.923 0.723 RESID 458 (I): N 124.615 124.615 124.478 0.137 RESID 458 (I): C 176.548 176.548 177.311 -0.763 RESID 458 (I): CA 62.698 62.698 63.739 -1.041 RESID 458 (I): H 7.792 7.792 8.132 -0.340 RESID 459 (T): N 114.704 114.704 111.716 2.988 RESID 459 (T): HA 4.004 4.004 4.085 -0.081 RESID 459 (T): C 173.719 173.719 175.168 -1.449 RESID 459 (T): CA 64.549 64.549 64.830 -0.281 RESID 459 (T): H 7.382 7.382 7.793 -0.411 RESID 460 (N): N 119.172 119.172 119.458 -0.286 RESID 460 (N): HA 4.770 4.770 4.870 -0.100 RESID 460 (N): C 173.835 173.835 174.265 -0.430 RESID 460 (N): CA 49.674 49.674 51.262 -1.588 RESID 460 (N): H 7.079 7.079 8.472 -1.393 RESID 461 (H): N 111.334 111.334 116.902 -5.568 RESID 461 (H): HA 3.942 3.942 4.042 -0.100 RESID 461 (H): C 174.114 174.114 174.898 -0.784 RESID 461 (H): CA 57.313 57.313 57.719 -0.407 RESID 461 (H): H 7.350 7.350 7.787 -0.437 RESID 462 (G): N 105.400 105.400 105.771 -0.371 RESID 462 (G): C 173.603 173.603 174.465 -0.862 RESID 462 (G): CA 47.486 47.486 45.534 1.952 RESID 462 (G): H 7.818 7.818 7.915 -0.097 RESID 463 (F): N 120.249 120.249 118.831 1.418 RESID 463 (F): HA 4.423 4.423 4.540 -0.117 RESID 463 (F): C 176.502 176.502 176.445 0.057 RESID 463 (F): CA 57.549 57.549 57.929 -0.380 RESID 463 (F): H 7.626 7.626 8.079 -0.453 RESID 464 (L): N 125.969 125.969 125.287 0.682 RESID 464 (L): C 176.780 176.780 176.303 0.477 RESID 464 (L): CA 56.068 56.068 56.141 -0.073 RESID 464 (L): H 8.561 8.561 8.684 -0.123 RESID 465 (I): N 126.876 126.876 126.630 0.246 RESID 465 (I): C 175.528 175.528 175.255 0.273 RESID 465 (I): CA 63.169 63.169 63.643 -0.474 RESID 465 (I): H 9.330 9.330 8.964 0.366 RESID 466 (Y): N 115.047 115.047 117.724 -2.677 RESID 466 (Y): HA 4.068 4.068 4.633 -0.565 RESID 466 (Y): C 171.006 171.006 172.740 -1.734 RESID 466 (Y): CA 59.097 59.097 57.183 1.914 RESID 466 (Y): H 7.212 7.212 7.534 -0.322 RESID 467 (K): N 127.911 127.911 124.137 3.774 RESID 467 (K): C 175.273 175.273 174.381 0.892 RESID 467 (K): CA 54.520 54.520 55.277 -0.757 RESID 467 (K): H 6.811 6.811 7.072 -0.261 RESID 468 (F): N 126.383 126.383 126.546 -0.163 RESID 468 (F): HA 4.632 4.632 4.777 -0.145 RESID 468 (F): C 175.336 175.336 174.714 0.622 RESID 468 (F): CA 58.289 58.289 58.639 -0.350 RESID 468 (F): H 9.651 9.651 9.453 0.198 RESID 469 (S): N 115.506 115.506 117.182 -1.676 RESID 469 (S): HA 4.837 4.837 4.834 0.003 RESID 469 (S): C 172.861 172.861 173.955 -1.094 RESID 469 (S): CA 56.707 56.707 57.648 -0.941 RESID 469 (S): H 8.485 8.485 8.549 -0.064 RESID 470 (Q): N 117.133 117.133 118.169 -1.036 RESID 470 (Q): HA 3.629 3.629 3.807 -0.178 RESID 470 (Q): C 176.015 176.015 174.691 1.324 RESID 470 (Q): CA 56.472 56.472 56.615 -0.144 RESID 470 (Q): H 9.298 9.298 8.552 0.746 RESID 471 (C): N 116.032 116.032 118.243 -2.211 RESID 471 (C): C 175.899 175.899 175.439 0.460 RESID 471 (C): CA 60.039 60.039 59.030 1.009 RESID 471 (C): H 7.876 7.876 7.581 0.295 RESID 472 (S): N 118.074 118.074 120.595 -2.521 RESID 472 (S): HA 4.194 4.194 4.423 -0.229 RESID 472 (S): C 174.392 174.392 173.763 0.629 RESID 472 (S): CA 56.337 56.337 58.849 -2.512 RESID 472 (S): H 8.561 8.561 8.976 -0.415 RESID 473 (F): N 125.605 125.605 126.587 -0.982 RESID 473 (F): HA 4.825 4.825 4.560 0.265 RESID 473 (F): C 175.157 175.157 176.339 -1.182 RESID 473 (F): CA 52.534 52.534 54.679 -2.145 RESID 473 (F): H 7.275 7.275 8.140 -0.865 RESID 477 (V): N 111.123 111.123 118.433 -7.310 RESID 477 (V): C 173.279 173.279 173.922 -0.643 RESID 477 (V): CA 58.626 58.626 59.437 -0.811 RESID 477 (V): H 7.959 7.959 7.791 0.168 RESID 478 (F): N 114.592 114.592 119.039 -4.447 RESID 478 (F): CA 54.957 54.957 54.486 0.471 RESID 478 (F): H 8.774 8.774 9.610 -0.836 RESID 480 (Y): N 121.836 121.836 126.472 -4.636 RESID 480 (Y): HA 5.142 5.142 5.126 0.016 RESID 480 (Y): C 174.693 174.693 174.454 0.239 RESID 480 (Y): CA 57.078 57.078 57.179 -0.101 RESID 480 (Y): H 8.356 8.356 8.350 0.006 RESID 481 (L): N 129.065 129.065 127.431 1.634 RESID 481 (L): HA 4.605 4.605 4.863 -0.258 RESID 481 (L): C 174.137 174.137 174.542 -0.405 RESID 481 (L): CA 55.563 55.563 54.163 1.400 RESID 481 (L): H 8.261 8.261 7.914 0.347 RESID 482 (N): N 114.217 114.217 119.299 -5.082 RESID 482 (N): CA 49.505 49.505 50.598 -1.093 RESID 482 (N): H 8.007 8.007 8.164 -0.157 RESID 487 (T): N 121.563 121.563 122.715 -1.152 RESID 487 (T): HA 4.044 4.044 4.182 -0.138 RESID 487 (T): C 174.206 174.206 174.379 -0.173 RESID 487 (T): CA 63.203 63.203 64.088 -0.885 RESID 487 (T): H 8.265 8.265 8.462 -0.197 RESID 488 (V): N 129.507 129.507 126.627 2.880 RESID 488 (V): C 174.832 174.832 174.119 0.713 RESID 488 (V): CA 61.419 61.419 60.806 0.613 RESID 488 (V): H 8.737 8.737 7.510 1.227 RESID 490 (M): N 116.897 116.897 123.172 -6.275 RESID 490 (M): HA 5.073 5.073 5.223 -0.150 RESID 490 (M): C 175.180 175.180 175.367 -0.187 RESID 490 (M): CA 53.712 53.712 54.454 -0.742 RESID 490 (M): H 8.545 8.545 8.651 -0.106 RESID 491 (T): N 117.791 117.791 119.639 -1.848 RESID 491 (T): HA 4.977 4.977 5.023 -0.046 RESID 491 (T): C 173.981 173.981 174.086 -0.105 RESID 491 (T): CA 62.058 62.058 61.656 0.402 RESID 491 (T): H 8.312 8.312 8.242 0.070 RESID 492 (L): N 129.237 129.237 123.411 5.826 RESID 492 (L): HA 4.756 4.756 5.195 -0.439 RESID 492 (L): C 176.131 176.131 176.900 -0.769 RESID 492 (L): CA 55.294 55.294 53.706 1.588 RESID 492 (L): H 9.048 9.048 8.322 0.726 RESID 493 (C): N 122.012 122.012 121.600 0.412 RESID 493 (C): HA 4.577 4.577 4.047 0.530 RESID 493 (C): C 174.531 174.531 174.807 -0.276 RESID 493 (C): CA 58.188 58.188 61.791 -3.603 RESID 493 (C): H 8.609 8.609 8.965 -0.356 RESID 494 (S): N 120.249 120.249 111.454 8.795 RESID 494 (S): C 171.632 171.632 171.672 -0.040 RESID 494 (S): CA 56.909 56.909 57.797 -0.888 RESID 494 (S): H 8.665 8.665 8.466 0.199 N HA C CA CB H RESID 293 (L): 2.668 ----- -0.446 -0.236 ----- 0.016 RESID 294 (T): -0.890 0.201 0.827 -0.292 ----- 0.045 RESID 295 (D): 0.156 -0.270 -0.679 0.492 ----- -0.448 RESID 296 (A): -0.632 0.662 -0.457 0.796 ----- 0.235 RESID 297 (R): -4.009 ----- 0.077 0.543 ----- 0.043 RESID 298 (R): 0.367 -0.076 -0.107 0.106 ----- -0.045 RESID 299 (Y): 2.013 0.112 0.468 0.812 ----- 0.360 RESID 300 (W): 0.240 -0.742 0.305 0.000 ----- -0.534 RESID 302 (D): -1.468 -0.130 -1.061 -1.130 ----- -0.128 RESID 303 (V): 0.693 -0.096 -0.985 0.992 ----- -0.250 RESID 304 (T): -3.928 -0.229 -0.151 -1.540 ----- 0.063 RESID 305 (L): -3.711 -0.182 -0.807 -0.372 ----- 0.453 RESID 306 (A): -2.061 -0.364 0.482 -0.174 ----- 0.120 RESID 307 (T): -2.130 0.126 0.416 -0.728 ----- -0.258 RESID 308 (N): -4.398 -0.131 -0.417 0.417 ----- 0.022 RESID 327 (P): ----- -0.127 -1.673 0.131 -0.308 ----- RESID 328 (Q): 0.395 0.079 -0.163 -2.216 0.484 -0.530 RESID 329 (I): 11.101 -0.561 0.130 1.926 1.289 -0.084 RESID 330 (M): 1.504 0.836 0.749 -1.544 1.509 -0.119 RESID 331 (Y): 10.267 0.290 -0.021 -1.343 4.191 -0.140 RESID 332 (Q): 5.144 -0.178 -1.792 -0.515 -0.420 0.179 RESID 333 (A): 0.889 0.177 -0.824 -1.768 -0.584 0.533 RESID 334 (P): ----- 0.034 ----- 0.411 1.048 ----- RESID 335 (G): 1.291 ----- -0.803 -0.225 ----- 0.099 RESID 336 (T): -5.328 -0.178 -0.736 -3.013 0.019 -0.575 RESID 337 (L): 9.271 -0.015 -0.499 -1.461 1.653 0.360 RESID 338 (F): -0.916 0.159 -1.003 -4.369 0.407 -0.678 RESID 339 (T): 4.399 0.114 -0.880 -3.320 1.973 -0.420 RESID 340 (F): 8.654 0.046 1.457 1.604 1.587 0.758 RESID 341 (P): ----- 0.260 ----- -0.208 0.366 ----- RESID 342 (S): -3.472 0.075 -1.125 -2.910 0.596 -0.082 RESID 343 (L): 7.772 0.186 -0.416 -1.279 0.463 0.570 RESID 344 (T): 3.148 -0.066 -1.042 -0.647 -0.584 0.350 RESID 345 (N): 0.359 0.191 -1.525 -2.984 0.613 -0.605 RESID 346 (F): -3.735 0.004 0.433 -0.839 1.843 -0.217 RESID 347 (N): 5.572 ----- ----- 4.403 ----- -0.439 RESID 353 (L): -0.283 -0.943 1.297 -0.613 ----- -0.262 RESID 354 (G): -4.029 ----- -1.529 -0.373 ----- -0.053 RESID 355 (S): 0.979 -0.272 -0.729 0.061 ----- 0.235 RESID 356 (Q): 1.127 -0.173 -0.654 -0.106 ----- -0.066 RESID 357 (S): 1.561 1.153 -0.076 -0.279 ----- -0.295 RESID 358 (I): 1.435 ----- 0.149 0.157 ----- 0.711 RESID 359 (T): -2.379 0.613 -1.056 -0.893 ----- -0.125 RESID 360 (S): -2.646 -0.354 0.551 -0.443 ----- -0.007 RESID 361 (G): 4.595 ----- -0.991 0.388 ----- 1.706 RESID 362 (K): -2.383 ----- -0.199 -0.670 ----- -0.744 RESID 363 (H): -0.959 -0.507 -0.994 1.330 ----- -0.290 RESID 364 (Y): 1.103 ----- -0.127 -0.916 ----- -0.641 RESID 365 (W): -0.833 ----- -1.377 1.832 ----- 0.034 RESID 367 (V): 0.890 -0.043 0.332 -0.255 ----- -0.006 RESID 368 (D): 0.234 ----- -0.205 0.740 ----- 0.668 RESID 369 (V): -2.799 ----- 0.936 -1.347 ----- 0.613 RESID 370 (S): 3.132 ----- -0.165 2.447 ----- 0.315 RESID 371 (K): -4.997 ----- 0.108 0.303 ----- -0.113 RESID 372 (K): -1.959 ----- 0.385 1.434 ----- 0.277 RESID 373 (S): 5.407 -0.113 -0.748 0.842 ----- 1.209 RESID 374 (A): -0.181 ----- -0.435 -0.679 ----- -0.261 RESID 375 (W): -6.647 ----- 2.803 0.397 ----- 0.201 RESID 376 (I): -3.261 ----- 0.562 0.782 ----- 0.091 RESID 377 (L): 0.995 ----- -1.004 1.294 ----- 0.756 RESID 378 (G): -4.758 ----- -0.638 0.452 ----- -0.375 RESID 379 (V): 9.714 -1.107 -1.204 -1.281 ----- 0.764 RESID 380 (C): -0.983 ----- 0.142 -0.406 ----- 0.029 RESID 381 (A): 2.537 -0.083 0.102 1.242 ----- 1.483 RESID 382 (G): 2.850 ----- 0.581 -1.010 ----- 0.943 RESID 383 (F): -1.953 -0.425 1.232 0.220 ----- 0.036 RESID 394 (N): -3.942 -0.090 -0.098 0.008 ----- -0.669 RESID 395 (E): 1.206 ----- 0.523 -0.245 ----- -0.323 RESID 396 (N): 0.481 -0.129 -0.243 -1.095 ----- 0.559 RESID 397 (Y): -3.513 0.697 -1.542 -2.754 ----- -1.085 RESID 398 (Q): -5.983 ----- 0.990 0.470 ----- -2.262 RESID 400 (K): 5.561 0.031 -0.023 0.162 ----- 2.786 RESID 401 (Y): 2.540 -0.987 0.980 -2.255 ----- 0.099 RESID 402 (G): 1.064 ----- -0.729 1.133 ----- 0.983 RESID 403 (Y): -2.811 ----- -1.830 0.821 ----- -0.467 RESID 404 (W): -1.553 ----- 0.686 1.924 ----- -0.658 RESID 405 (V): -0.562 ----- 0.368 -1.241 ----- 2.061 RESID 406 (I): -4.348 ----- 0.030 0.384 ----- -0.248 RESID 407 (G): -3.003 ----- -1.556 2.048 ----- 0.203 RESID 408 (L): -1.287 ----- 2.289 -0.176 ----- 0.474 RESID 409 (Q): -0.603 -0.478 -2.160 -0.313 ----- -0.071 RESID 410 (E): -3.406 ----- 0.465 -0.362 ----- -0.277 RESID 414 (Y): 4.653 -0.186 0.601 -0.637 ----- 0.658 RESID 415 (S): 2.623 -0.023 -1.105 -0.648 ----- 0.058 RESID 416 (V): -1.995 ----- -1.249 -0.168 ----- -0.026 RESID 417 (F): -2.318 -0.427 -0.090 -0.803 ----- -1.232 RESID 418 (Q): 1.694 -0.634 0.975 -0.253 ----- 0.968 RESID 419 (D): -0.378 0.269 1.514 -0.439 ----- -0.081 RESID 420 (G): -1.634 ----- 1.129 0.939 ----- -0.904 RESID 421 (S): 0.768 ----- -0.398 0.156 ----- -0.402 RESID 426 (F): 0.218 -0.060 -1.512 -0.968 ----- 0.157 RESID 427 (A): 3.336 -0.628 -0.481 -0.527 ----- -0.195 RESID 429 (F): 0.879 0.052 -1.486 -0.215 ----- -0.099 RESID 430 (I): 3.292 0.280 -0.067 -1.796 ----- 0.374 RESID 431 (V): 3.856 -0.050 -0.232 0.335 ----- 0.107 RESID 434 (S): 3.111 ----- 0.646 ----- ----- -0.034 RESID 438 (C): -0.703 ----- 0.209 0.106 ----- 0.023 RESID 440 (D): 2.567 -0.228 -0.365 0.429 ----- -0.099 RESID 441 (R): -2.341 -0.599 0.538 -1.492 ----- -0.385 RESID 442 (V): -2.890 ----- 0.107 -0.171 ----- -0.096 RESID 443 (G): -0.107 ----- -1.247 1.141 ----- 0.217 RESID 444 (V): 1.268 -0.493 -1.731 0.615 ----- 0.090 RESID 445 (F): -6.832 -0.816 1.291 -1.759 ----- -0.215 RESID 446 (V): 3.254 -0.410 -1.509 -0.960 ----- 0.301 RESID 447 (D): -3.448 -0.261 -0.006 0.475 ----- -0.805 RESID 448 (Y): -1.377 -0.312 1.105 -0.988 ----- 0.698 RESID 449 (E): 0.009 -0.034 1.101 1.467 ----- -0.714 RESID 450 (A): 0.661 -0.162 -0.364 -0.487 ----- -0.627 RESID 451 (C): -2.987 ----- 0.239 -0.134 ----- -0.484 RESID 452 (T): -3.607 ----- 0.159 -1.281 ----- 0.194 RESID 453 (V): -5.185 ----- -0.395 0.930 ----- -0.714 RESID 454 (S): -1.577 ----- -2.095 0.522 ----- 0.172 RESID 455 (F): -2.764 ----- 0.631 -0.987 ----- -0.746 RESID 456 (F): -0.154 ----- -0.402 0.335 ----- 0.699 RESID 457 (N): -1.909 -0.525 -0.898 1.066 ----- 0.723 RESID 458 (I): 0.137 ----- -0.763 -1.041 ----- -0.340 RESID 459 (T): 2.988 -0.081 -1.449 -0.281 ----- -0.411 RESID 460 (N): -0.286 -0.100 -0.430 -1.588 ----- -1.393 RESID 461 (H): -5.568 -0.100 -0.784 -0.407 ----- -0.437 RESID 462 (G): -0.371 ----- -0.862 1.952 ----- -0.097 RESID 463 (F): 1.418 -0.117 0.057 -0.380 ----- -0.453 RESID 464 (L): 0.682 ----- 0.477 -0.073 ----- -0.123 RESID 465 (I): 0.246 ----- 0.273 -0.474 ----- 0.366 RESID 466 (Y): -2.677 -0.565 -1.734 1.914 ----- -0.322 RESID 467 (K): 3.774 ----- 0.892 -0.757 ----- -0.261 RESID 468 (F): -0.163 -0.145 0.622 -0.350 ----- 0.198 RESID 469 (S): -1.676 0.003 -1.094 -0.941 ----- -0.064 RESID 470 (Q): -1.036 -0.178 1.324 -0.144 ----- 0.746 RESID 471 (C): -2.211 ----- 0.460 1.009 ----- 0.295 RESID 472 (S): -2.521 -0.229 0.629 -2.512 ----- -0.415 RESID 473 (F): -0.982 0.265 -1.182 -2.145 ----- -0.865 RESID 477 (V): -7.310 ----- -0.643 -0.811 ----- 0.168 RESID 478 (F): -4.447 ----- ----- 0.471 ----- -0.836 RESID 480 (Y): -4.636 0.016 0.239 -0.101 ----- 0.006 RESID 481 (L): 1.634 -0.258 -0.405 1.400 ----- 0.347 RESID 482 (N): -5.082 ----- ----- -1.093 ----- -0.157 RESID 487 (T): -1.152 -0.138 -0.173 -0.885 ----- -0.197 RESID 488 (V): 2.880 ----- 0.713 0.613 ----- 1.227 RESID 490 (M): -6.275 -0.150 -0.187 -0.742 ----- -0.106 RESID 491 (T): -1.848 -0.046 -0.105 0.402 ----- 0.070 RESID 492 (L): 5.826 -0.439 -0.769 1.588 ----- 0.726 RESID 493 (C): 0.412 0.530 -0.276 -3.603 ----- -0.356 RESID 494 (S): 8.795 ----- -0.040 -0.888 ----- 0.199 DATA CS_STAT_INFO N RMS: 3.564 ppm Count: 141 Average Difference: 0.106 +/- 3.575 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 102 Average Difference: 0.135 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 139 Average Difference: 0.196 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 143 Average Difference: 0.239 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 19 Average Difference: -0.850 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 141 Average Difference: -0.014 +/- 0.621 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 292 (E): N 122.345 122.345 122.370 -0.025 RESID 292 (E): HA 3.992 3.992 3.992 -0.000 RESID 292 (E): C 178.218 178.218 177.754 0.464 RESID 292 (E): CA 58.828 58.828 59.560 -0.732 RESID 292 (E): H 8.831 8.831 8.556 0.275 RESID 293 (L): N 121.001 121.001 118.238 2.763 RESID 293 (L): C 177.175 177.175 177.609 -0.434 RESID 293 (L): CA 57.044 57.044 57.155 -0.111 RESID 293 (L): H 7.976 7.976 7.923 0.053 RESID 294 (T): N 113.069 113.069 114.365 -1.296 RESID 294 (T): HA 3.916 3.916 3.715 0.201 RESID 294 (T): C 176.200 176.200 175.378 0.822 RESID 294 (T): CA 66.164 66.164 66.527 -0.363 RESID 294 (T): H 7.535 7.535 7.470 0.065 RESID 295 (D): N 119.926 119.926 119.982 -0.056 RESID 295 (D): HA 4.085 4.085 4.353 -0.268 RESID 295 (D): C 177.314 177.314 178.108 -0.794 RESID 295 (D): CA 56.808 56.808 56.428 0.380 RESID 295 (D): H 7.530 7.530 7.994 -0.464 RESID 296 (A): N 121.726 121.726 122.356 -0.630 RESID 296 (A): HA 4.109 4.109 3.445 0.664 RESID 296 (A): C 178.659 178.659 179.114 -0.455 RESID 296 (A): CA 54.655 54.655 53.857 0.798 RESID 296 (A): H 7.227 7.227 6.990 0.237 RESID 297 (R): N 112.468 112.468 116.474 -4.006 RESID 297 (R): C 178.033 178.033 177.954 0.079 RESID 297 (R): CA 58.424 58.424 57.879 0.545 RESID 297 (R): H 7.370 7.370 7.325 0.045 RESID 298 (R): N 118.926 118.926 118.557 0.369 RESID 298 (R): HA 3.832 3.832 3.906 -0.074 RESID 298 (R): C 176.827 176.827 176.932 -0.105 RESID 298 (R): CA 58.289 58.289 58.181 0.108 RESID 298 (R): H 7.059 7.059 7.102 -0.043 RESID 299 (Y): N 118.201 118.201 116.186 2.015 RESID 299 (Y): HA 4.853 4.853 4.739 0.114 RESID 299 (Y): C 174.832 174.832 174.361 0.471 RESID 299 (Y): CA 56.943 56.943 56.128 0.815 RESID 299 (Y): H 7.800 7.800 7.437 0.363 RESID 300 (W): N 123.427 123.427 123.322 0.105 RESID 300 (W): HA 4.577 4.577 5.325 -0.748 RESID 300 (W): C 177.082 177.082 176.589 0.493 RESID 300 (W): CA 58.558 58.558 58.406 0.152 RESID 300 (W): H 7.122 7.122 7.678 -0.556 RESID 302 (D): N 122.160 122.160 123.603 -1.443 RESID 302 (D): HA 4.605 4.605 4.742 -0.137 RESID 302 (D): C 174.786 174.786 175.808 -1.022 RESID 302 (D): CA 53.005 53.005 53.998 -0.993 RESID 302 (D): H 8.496 8.496 8.565 -0.069 RESID 303 (V): N 126.934 126.934 126.499 0.435 RESID 303 (V): HA 4.096 4.096 4.166 -0.070 RESID 303 (V): C 174.670 174.670 175.480 -0.810 RESID 303 (V): CA 62.429 62.429 61.128 1.301 RESID 303 (V): H 7.877 7.877 8.095 -0.218 RESID 304 (T): N 114.829 114.829 118.633 -3.804 RESID 304 (T): HA 4.536 4.536 4.800 -0.264 RESID 304 (T): C 173.951 173.951 174.140 -0.189 RESID 304 (T): CA 58.592 58.592 59.888 -1.296 RESID 304 (T): H 8.321 8.321 8.264 0.057 RESID 305 (L): N 121.392 121.392 124.974 -3.582 RESID 305 (L): HA 4.322 4.322 4.494 -0.172 RESID 305 (L): C 175.876 175.876 176.891 -1.015 RESID 305 (L): CA 54.526 54.526 54.805 -0.279 RESID 305 (L): H 8.967 8.967 8.512 0.455 RESID 306 (A): N 124.039 124.039 125.935 -1.896 RESID 306 (A): HA 4.385 4.385 4.742 -0.357 RESID 306 (A): C 177.360 177.360 176.628 0.732 RESID 306 (A): CA 50.515 50.515 50.691 -0.175 RESID 306 (A): H 8.409 8.409 8.246 0.163 RESID 307 (T): N 114.041 114.041 115.461 -1.420 RESID 307 (T): HA 4.398 4.398 4.239 0.159 RESID 307 (T): C 174.206 174.206 174.186 0.020 RESID 307 (T): CA 61.722 61.722 62.062 -0.340 RESID 307 (T): H 8.146 8.146 8.358 -0.212 RESID 308 (N): N 119.841 119.841 123.659 -3.818 RESID 308 (N): HA 4.687 4.687 4.817 -0.130 RESID 308 (N): C 174.577 174.577 175.180 -0.603 RESID 308 (N): CA 52.871 52.871 51.970 0.901 RESID 308 (N): H 8.470 8.470 8.430 0.040 RESID 327 (P): HA 4.207 4.207 4.231 -0.024 RESID 327 (P): C 176.641 176.641 177.878 -1.237 RESID 327 (P): CA 63.443 63.443 63.122 0.321 RESID 327 (P): CB 31.714 31.714 32.128 -0.414 RESID 328 (Q): N 118.424 118.424 118.165 0.259 RESID 328 (Q): HA 4.111 4.111 4.047 0.064 RESID 328 (Q): C 175.853 175.853 176.360 -0.507 RESID 328 (Q): CA 56.136 56.136 58.192 -2.056 RESID 328 (Q): CB 28.981 28.981 28.629 0.352 RESID 328 (Q): H 8.139 8.139 8.490 -0.351 RESID 329 (I): N 119.966 119.966 111.438 8.528 RESID 329 (I): HA 3.998 3.998 4.660 -0.662 RESID 329 (I): C 175.690 175.690 174.733 0.957 RESID 329 (I): CA 60.601 60.601 60.538 0.063 RESID 329 (I): CB 38.274 38.274 37.510 0.764 RESID 329 (I): H 7.688 7.688 7.721 -0.033 RESID 330 (M): N 123.189 123.189 117.791 5.398 RESID 330 (M): HA 4.286 4.286 4.125 0.161 RESID 330 (M): C 175.389 175.389 174.758 0.631 RESID 330 (M): CA 55.046 55.046 56.529 -1.483 RESID 330 (M): CB 32.499 32.499 30.937 1.562 RESID 330 (M): H 8.044 8.044 8.207 -0.163 RESID 331 (Y): N 121.297 121.297 114.025 7.272 RESID 331 (Y): HA 4.398 4.398 4.184 0.214 RESID 331 (Y): C 174.879 174.879 175.289 -0.410 RESID 331 (Y): CA 57.599 57.599 59.144 -1.545 RESID 331 (Y): CB 38.825 38.825 36.033 2.792 RESID 331 (Y): H 8.024 8.024 8.217 -0.193 RESID 332 (Q): N 122.431 122.431 118.210 4.221 RESID 332 (Q): HA 4.148 4.148 4.352 -0.204 RESID 332 (Q): C 174.345 174.345 176.188 -1.843 RESID 332 (Q): CA 54.714 54.714 55.846 -1.132 RESID 332 (Q): CB 29.741 29.741 30.731 -0.990 RESID 332 (Q): H 7.894 7.894 7.492 0.402 RESID 333 (A): N 126.670 126.670 126.188 0.482 RESID 333 (A): HA 4.367 4.367 4.088 0.279 RESID 333 (A): C 175.459 175.459 176.459 -1.000 RESID 333 (A): CA 50.358 50.358 52.415 -2.057 RESID 333 (A): CB 17.603 17.603 18.533 -0.930 RESID 333 (A): H 8.141 8.141 7.651 0.490 RESID 334 (P): HA 4.273 4.273 4.325 -0.052 RESID 334 (P): CA 63.318 63.318 62.882 0.436 RESID 334 (P): CB 31.697 31.697 30.153 1.544 RESID 335 (G): N 109.630 109.630 107.655 1.975 RESID 335 (G): C 174.322 174.322 174.076 0.246 RESID 335 (G): CA 45.255 45.255 45.810 -0.555 RESID 335 (G): H 8.478 8.478 8.412 0.066 RESID 336 (T): N 113.015 113.015 116.457 -3.442 RESID 336 (T): HA 4.210 4.210 4.586 -0.376 RESID 336 (T): C 174.067 174.067 174.261 -0.194 RESID 336 (T): CA 61.547 61.547 58.746 2.801 RESID 336 (T): CB 69.516 69.516 68.341 1.175 RESID 336 (T): H 7.734 7.734 7.601 0.133 RESID 337 (L): N 123.635 123.635 121.614 2.021 RESID 337 (L): HA 4.152 4.152 3.259 0.893 RESID 337 (L): C 176.618 176.618 176.581 0.037 RESID 337 (L): CA 55.025 55.025 57.704 -2.679 RESID 337 (L): CB 42.098 42.098 39.038 3.060 RESID 337 (L): H 8.087 8.087 8.320 -0.233 RESID 338 (F): N 120.255 120.255 111.880 8.375 RESID 338 (F): HA 4.496 4.496 4.775 -0.279 RESID 338 (F): C 175.227 175.227 176.212 -0.985 RESID 338 (F): CA 57.234 57.234 58.403 -1.169 RESID 338 (F): CB 39.290 39.290 38.838 0.452 RESID 338 (F): H 8.017 8.017 7.886 0.131 RESID 339 (T): N 115.141 115.141 114.252 0.889 RESID 339 (T): HA 4.137 4.137 4.233 -0.096 RESID 339 (T): C 173.255 173.255 173.900 -0.645 RESID 339 (T): CA 61.244 61.244 64.784 -3.540 RESID 339 (T): CB 69.643 69.643 67.841 1.802 RESID 339 (T): H 7.741 7.741 8.780 -1.039 RESID 340 (F): N 122.603 122.603 115.330 7.273 RESID 340 (F): HA 4.571 4.571 5.003 -0.432 RESID 340 (F): C 173.858 173.858 172.883 0.975 RESID 340 (F): CA 56.874 56.874 55.734 1.140 RESID 340 (F): CB 39.250 39.250 38.305 0.945 RESID 340 (F): H 7.996 7.996 7.403 0.593 RESID 341 (P): HA 4.278 4.278 4.209 0.069 RESID 341 (P): CA 63.297 63.297 63.350 -0.053 RESID 341 (P): CB 31.190 31.190 32.376 -1.186 RESID 342 (S): N 114.918 114.918 117.227 -2.309 RESID 342 (S): HA 4.334 4.334 4.494 -0.160 RESID 342 (S): C 174.508 174.508 175.896 -1.388 RESID 342 (S): CA 58.019 58.019 60.498 -2.479 RESID 342 (S): CB 63.587 63.587 63.503 0.084 RESID 342 (S): H 8.119 8.119 8.240 -0.121 RESID 343 (L): N 123.426 123.426 116.112 7.314 RESID 343 (L): HA 4.307 4.307 4.159 0.148 RESID 343 (L): C 177.314 177.314 177.347 -0.033 RESID 343 (L): CA 55.224 55.224 56.627 -1.403 RESID 343 (L): CB 41.934 41.934 41.252 0.682 RESID 343 (L): H 8.180 8.180 7.752 0.428 RESID 344 (T): N 112.921 112.921 110.512 2.409 RESID 344 (T): HA 4.144 4.144 4.276 -0.132 RESID 344 (T): C 173.928 173.928 173.743 0.185 RESID 344 (T): CA 61.565 61.565 61.853 -0.288 RESID 344 (T): CB 69.396 69.396 68.489 0.907 RESID 344 (T): H 7.911 7.911 7.588 0.323 RESID 345 (N): N 119.978 119.978 118.285 1.693 RESID 345 (N): HA 4.482 4.482 4.573 -0.091 RESID 345 (N): C 174.137 174.137 175.228 -1.091 RESID 345 (N): CA 52.938 52.938 53.895 -0.957 RESID 345 (N): CB 38.110 38.110 38.802 -0.692 RESID 345 (N): H 8.097 8.097 7.958 0.139 RESID 346 (F): N 120.030 120.030 118.390 1.640 RESID 346 (F): HA 4.482 4.482 4.409 0.073 RESID 346 (F): C 174.693 174.693 173.817 0.876 RESID 346 (F): CA 57.381 57.381 59.867 -2.486 RESID 346 (F): CB 39.313 39.313 38.432 0.881 RESID 346 (F): H 7.919 7.919 9.138 -1.219 RESID 347 (N): N 125.759 125.759 121.912 3.847 RESID 347 (N): CA 57.145 57.145 52.718 4.427 RESID 347 (N): H 7.656 7.656 7.939 -0.283 RESID 353 (L): N 120.532 120.532 120.613 -0.081 RESID 353 (L): HA 4.398 4.398 5.364 -0.966 RESID 353 (L): C 178.380 178.380 177.255 1.125 RESID 353 (L): CA 51.933 51.933 52.278 -0.345 RESID 353 (L): H 8.518 8.518 8.732 -0.214 RESID 354 (G): N 102.514 102.514 106.439 -3.925 RESID 354 (G): C 172.884 172.884 174.397 -1.513 RESID 354 (G): CA 44.491 44.491 44.699 -0.208 RESID 354 (G): H 8.051 8.051 8.078 -0.027 RESID 355 (S): N 113.869 113.869 112.795 1.074 RESID 355 (S): HA 4.015 4.015 4.271 -0.256 RESID 355 (S): C 174.276 174.276 175.063 -0.787 RESID 355 (S): CA 59.770 59.770 59.696 0.074 RESID 355 (S): H 8.724 8.724 8.502 0.222 RESID 356 (Q): N 121.985 121.985 120.415 1.570 RESID 356 (Q): HA 4.474 4.474 4.647 -0.173 RESID 356 (Q): C 173.905 173.905 174.589 -0.684 RESID 356 (Q): CA 54.655 54.655 54.529 0.126 RESID 356 (Q): H 7.995 7.995 8.002 -0.007 RESID 357 (S): N 118.695 118.695 117.065 1.630 RESID 357 (S): HA 4.852 4.852 3.707 1.145 RESID 357 (S): C 173.835 173.835 173.843 -0.008 RESID 357 (S): CA 56.472 56.472 56.742 -0.270 RESID 357 (S): H 8.145 8.145 8.478 -0.333 RESID 358 (I): N 123.370 123.370 122.099 1.271 RESID 358 (I): C 175.018 175.018 174.591 0.427 RESID 358 (I): CA 60.780 60.780 60.682 0.098 RESID 358 (I): H 8.813 8.813 8.124 0.689 RESID 359 (T): N 113.324 113.324 116.477 -3.153 RESID 359 (T): HA 3.967 3.967 3.447 0.520 RESID 359 (T): C 172.026 172.026 173.028 -1.002 RESID 359 (T): CA 59.366 59.366 60.032 -0.666 RESID 359 (T): H 8.250 8.250 8.417 -0.167 RESID 360 (S): N 111.494 111.494 113.780 -2.286 RESID 360 (S): HA 4.085 4.085 4.453 -0.368 RESID 360 (S): C 173.835 173.835 173.617 0.218 RESID 360 (S): CA 57.818 57.818 58.336 -0.518 RESID 360 (S): H 6.964 6.964 7.043 -0.079 RESID 361 (G): N 112.909 112.909 108.277 4.632 RESID 361 (G): C 171.400 171.400 172.553 -1.153 RESID 361 (G): CA 45.265 45.265 44.905 0.360 RESID 361 (G): H 10.408 10.408 8.573 1.835 RESID 362 (K): N 118.005 118.005 120.387 -2.382 RESID 362 (K): C 175.366 175.366 175.562 -0.196 RESID 362 (K): CA 54.621 54.621 55.289 -0.668 RESID 362 (K): H 7.310 7.310 8.052 -0.742 RESID 363 (H): N 118.405 118.405 119.361 -0.956 RESID 363 (H): HA 4.880 4.880 5.384 -0.504 RESID 363 (H): C 172.467 172.467 173.458 -0.991 RESID 363 (H): CA 56.371 56.371 55.038 1.333 RESID 363 (H): H 8.399 8.399 8.686 -0.287 RESID 364 (Y): N 125.182 125.182 124.075 1.107 RESID 364 (Y): C 172.852 172.852 172.975 -0.123 RESID 364 (Y): CA 55.361 55.361 56.274 -0.913 RESID 364 (Y): H 8.153 8.153 8.790 -0.637 RESID 365 (W): N 123.210 123.210 124.039 -0.829 RESID 365 (W): C 171.510 171.510 172.882 -1.372 RESID 365 (W): CA 57.549 57.549 55.713 1.836 RESID 365 (W): H 7.621 7.621 7.582 0.039 RESID 367 (V): N 122.416 122.416 121.728 0.688 RESID 367 (V): HA 4.756 4.756 4.745 0.011 RESID 367 (V): C 174.461 174.461 174.006 0.455 RESID 367 (V): CA 60.208 60.208 60.895 -0.687 RESID 367 (V): H 8.910 8.910 8.913 -0.003 RESID 368 (D): N 128.257 128.257 127.977 0.280 RESID 368 (D): C 175.343 175.343 175.467 -0.124 RESID 368 (D): CA 53.914 53.914 53.210 0.704 RESID 368 (D): H 9.795 9.795 9.116 0.679 RESID 369 (V): N 118.519 118.519 121.528 -3.009 RESID 369 (V): C 176.131 176.131 175.141 0.990 RESID 369 (V): CA 59.027 59.027 60.458 -1.431 RESID 369 (V): H 8.394 8.394 7.782 0.612 RESID 370 (S): N 123.584 123.584 120.047 3.537 RESID 370 (S): C 174.829 174.829 175.046 -0.217 RESID 370 (S): CA 61.285 61.285 59.725 1.560 RESID 370 (S): H 8.754 8.754 8.273 0.481 RESID 371 (K): N 115.025 115.025 121.089 -6.064 RESID 371 (K): C 175.922 175.922 176.230 -0.308 RESID 371 (K): CA 58.222 58.222 57.976 0.246 RESID 371 (K): H 8.789 8.789 8.883 -0.094 RESID 372 (K): N 117.904 117.904 119.865 -1.961 RESID 372 (K): C 177.824 177.824 177.331 0.493 RESID 372 (K): CA 57.784 57.784 56.209 1.575 RESID 372 (K): H 7.825 7.825 7.548 0.277 RESID 373 (S): N 122.569 122.569 116.989 5.580 RESID 373 (S): HA 4.348 4.348 4.469 -0.121 RESID 373 (S): C 172.270 172.270 173.011 -0.741 RESID 373 (S): CA 58.996 58.996 57.721 1.275 RESID 373 (S): H 9.839 9.839 8.632 1.207 RESID 374 (A): N 120.821 120.821 120.256 0.565 RESID 374 (A): C 174.253 174.253 174.773 -0.520 RESID 374 (A): CA 51.020 51.020 51.798 -0.778 RESID 374 (A): H 7.130 7.130 7.353 -0.223 RESID 375 (W): N 109.378 109.378 116.068 -6.690 RESID 375 (W): C 176.096 176.096 173.251 2.845 RESID 375 (W): CA 56.909 56.909 56.515 0.394 RESID 375 (W): H 7.876 7.876 7.699 0.177 RESID 376 (I): N 118.409 118.409 121.651 -3.242 RESID 376 (I): C 175.405 175.405 174.824 0.581 RESID 376 (I): CA 60.679 60.679 59.879 0.800 RESID 376 (I): H 9.270 9.270 9.158 0.112 RESID 377 (L): N 122.952 122.952 121.941 1.011 RESID 377 (L): C 174.967 174.967 175.960 -0.993 RESID 377 (L): CA 54.520 54.520 53.212 1.308 RESID 377 (L): H 9.422 9.422 8.653 0.769 RESID 378 (G): N 103.446 103.446 107.844 -4.398 RESID 378 (G): C 171.976 171.976 172.915 -0.939 RESID 378 (G): CA 47.251 47.251 46.675 0.576 RESID 378 (G): H 8.366 8.366 8.728 -0.362 RESID 379 (V): N 130.348 130.348 120.817 9.531 RESID 379 (V): HA 4.164 4.164 5.245 -1.081 RESID 379 (V): C 172.847 172.847 174.030 -1.183 RESID 379 (V): CA 60.477 60.477 61.255 -0.778 RESID 379 (V): H 9.224 9.224 8.532 0.692 RESID 380 (C): N 122.658 122.658 124.006 -1.348 RESID 380 (C): C 173.630 173.630 173.605 0.025 RESID 380 (C): CA 55.429 55.429 55.878 -0.449 RESID 380 (C): H 9.398 9.398 9.353 0.045 RESID 381 (A): N 127.998 127.998 125.737 2.261 RESID 381 (A): HA 5.049 5.049 5.063 -0.014 RESID 381 (A): C 176.479 176.479 176.230 0.249 RESID 381 (A): CA 52.400 52.400 51.233 1.167 RESID 381 (A): H 9.478 9.478 7.975 1.503 RESID 382 (G): N 108.533 108.533 105.565 2.968 RESID 382 (G): C 173.580 173.580 173.023 0.557 RESID 382 (G): CA 43.212 43.212 44.173 -0.961 RESID 382 (G): H 8.194 8.194 7.192 1.002 RESID 383 (F): N 116.476 116.476 118.421 -1.945 RESID 383 (F): HA 4.536 4.536 4.953 -0.417 RESID 383 (F): C 178.079 178.079 176.843 1.236 RESID 383 (F): CA 56.627 56.627 56.399 0.228 RESID 383 (F): H 8.290 8.290 8.245 0.045 RESID 394 (N): N 112.033 112.033 115.698 -3.665 RESID 394 (N): HA 4.715 4.715 4.899 -0.184 RESID 394 (N): C 173.835 173.835 173.909 -0.074 RESID 394 (N): CA 51.929 51.929 51.914 0.015 RESID 394 (N): H 6.912 6.912 7.595 -0.683 RESID 395 (E): N 117.585 117.585 115.641 1.944 RESID 395 (E): C 175.574 175.574 175.226 0.348 RESID 395 (E): CA 56.808 56.808 57.102 -0.294 RESID 395 (E): H 7.354 7.354 7.595 -0.241 RESID 396 (N): N 118.664 118.664 118.186 0.478 RESID 396 (N): HA 4.536 4.536 4.667 -0.131 RESID 396 (N): C 173.441 173.441 173.684 -0.243 RESID 396 (N): CA 50.448 50.448 51.546 -1.098 RESID 396 (N): H 8.082 8.082 7.532 0.550 RESID 397 (Y): N 117.301 117.301 120.809 -3.508 RESID 397 (Y): HA 4.605 4.605 3.902 0.703 RESID 397 (Y): C 173.186 173.186 174.723 -1.537 RESID 397 (Y): CA 55.530 55.530 58.277 -2.747 RESID 397 (Y): H 6.101 6.101 7.179 -1.078 RESID 398 (Q): N 114.934 114.934 120.912 -5.978 RESID 398 (Q): C 175.064 175.064 174.071 0.993 RESID 398 (Q): CA 53.241 53.241 52.768 0.473 RESID 398 (Q): H 6.115 6.115 8.373 -2.258 RESID 400 (K): N 120.723 120.723 115.161 5.562 RESID 400 (K): HA 4.068 4.068 4.036 0.032 RESID 400 (K): C 177.244 177.244 177.267 -0.023 RESID 400 (K): CA 58.289 58.289 58.126 0.163 RESID 400 (K): H 10.775 10.775 7.987 2.788 RESID 401 (Y): N 120.182 120.182 117.197 2.985 RESID 401 (Y): HA 3.612 3.612 4.546 -0.934 RESID 401 (Y): C 175.853 175.853 175.017 0.836 RESID 401 (Y): CA 53.847 53.847 55.709 -1.862 RESID 401 (Y): H 7.647 7.647 7.437 0.210 RESID 402 (G): N 107.764 107.764 106.508 1.256 RESID 402 (G): C 171.679 171.679 172.395 -0.716 RESID 402 (G): CA 45.972 45.972 44.672 1.300 RESID 402 (G): H 8.057 8.057 7.091 0.966 RESID 403 (Y): N 115.659 115.659 118.464 -2.805 RESID 403 (Y): C 173.013 173.013 174.836 -1.823 RESID 403 (Y): CA 57.515 57.515 56.687 0.828 RESID 403 (Y): H 6.585 6.585 7.047 -0.462 RESID 404 (W): N 125.437 125.437 127.096 -1.659 RESID 404 (W): C 175.405 175.405 174.544 0.861 RESID 404 (W): CA 57.650 57.650 55.755 1.895 RESID 404 (W): H 8.420 8.420 9.088 -0.668 RESID 405 (V): N 116.317 116.317 117.630 -1.313 RESID 405 (V): C 174.368 174.368 174.111 0.257 RESID 405 (V): CA 58.525 58.525 58.829 -0.304 RESID 405 (V): H 9.825 9.825 7.814 2.010 RESID 406 (I): N 110.464 110.464 114.377 -3.913 RESID 406 (I): C 174.879 174.879 174.633 0.246 RESID 406 (I): CA 58.929 58.929 58.704 0.225 RESID 406 (I): H 8.268 8.268 8.511 -0.243 RESID 407 (G): N 105.424 105.424 108.419 -2.995 RESID 407 (G): C 169.418 169.418 170.967 -1.549 RESID 407 (G): CA 45.770 45.770 43.712 2.058 RESID 407 (G): H 9.115 9.115 8.905 0.210 RESID 408 (L): N 118.628 118.628 119.909 -1.281 RESID 408 (L): C 176.224 176.224 173.934 2.290 RESID 408 (L): CA 52.265 52.265 52.439 -0.174 RESID 408 (L): H 7.892 7.892 7.412 0.480 RESID 409 (Q): N 123.541 123.541 124.147 -0.606 RESID 409 (Q): HA 4.233 4.233 4.721 -0.488 RESID 409 (Q): C 173.000 173.000 175.165 -2.165 RESID 409 (Q): CA 54.284 54.284 54.604 -0.320 RESID 409 (Q): H 8.375 8.375 8.446 -0.071 RESID 410 (E): N 117.179 117.179 120.593 -3.414 RESID 410 (E): C 176.800 176.800 176.339 0.461 RESID 410 (E): CA 56.809 56.809 57.175 -0.367 RESID 410 (E): H 8.864 8.864 9.154 -0.290 RESID 414 (Y): N 128.783 128.783 123.475 5.308 RESID 414 (Y): HA 5.192 5.192 5.336 -0.144 RESID 414 (Y): C 176.827 176.827 176.310 0.517 RESID 414 (Y): CA 57.212 57.212 57.847 -0.635 RESID 414 (Y): H 9.145 9.145 8.478 0.667 RESID 415 (S): N 117.388 117.388 114.515 2.873 RESID 415 (S): HA 5.049 5.049 5.080 -0.031 RESID 415 (S): C 170.913 170.913 172.096 -1.183 RESID 415 (S): CA 57.482 57.482 58.200 -0.718 RESID 415 (S): H 9.192 9.192 9.115 0.077 RESID 416 (V): N 119.557 119.557 121.526 -1.969 RESID 416 (V): C 172.653 172.653 173.868 -1.215 RESID 416 (V): CA 59.703 59.703 59.749 -0.046 RESID 416 (V): H 8.761 8.761 8.750 0.011 RESID 417 (F): N 127.341 127.341 129.407 -2.066 RESID 417 (F): HA 4.267 4.267 4.639 -0.372 RESID 417 (F): C 174.925 174.925 174.820 0.105 RESID 417 (F): CA 58.458 58.458 59.311 -0.853 RESID 417 (F): H 7.150 7.150 8.417 -1.267 RESID 418 (Q): N 122.834 122.834 121.135 1.699 RESID 418 (Q): HA 4.125 4.125 4.755 -0.630 RESID 418 (Q): C 176.038 176.038 175.059 0.979 RESID 418 (Q): CA 53.679 53.679 53.928 -0.249 RESID 418 (Q): H 8.693 8.693 7.720 0.973 RESID 419 (D): N 119.994 119.994 120.369 -0.375 RESID 419 (D): HA 4.964 4.964 4.694 0.270 RESID 419 (D): C 178.218 178.218 176.702 1.516 RESID 419 (D): CA 54.991 54.991 55.428 -0.437 RESID 419 (D): H 8.425 8.425 8.503 -0.078 RESID 420 (G): N 107.499 107.499 109.121 -1.622 RESID 420 (G): C 174.415 174.415 173.302 1.113 RESID 420 (G): CA 44.735 44.735 43.828 0.907 RESID 420 (G): H 8.112 8.112 9.006 -0.894 RESID 421 (S): N 115.128 115.128 114.039 1.089 RESID 421 (S): C 176.177 176.177 176.647 -0.470 RESID 421 (S): CA 57.515 57.515 57.398 0.117 RESID 421 (S): H 8.016 8.016 8.401 -0.385 RESID 426 (F): N 115.968 115.968 115.760 0.208 RESID 426 (F): HA 4.525 4.525 4.603 -0.078 RESID 426 (F): C 173.511 173.511 175.036 -1.525 RESID 426 (F): CA 56.707 56.707 57.690 -0.983 RESID 426 (F): H 7.817 7.817 7.669 0.148 RESID 427 (A): N 124.435 124.435 121.106 3.329 RESID 427 (A): HA 4.219 4.219 4.851 -0.632 RESID 427 (A): C 173.835 173.835 174.317 -0.482 RESID 427 (A): CA 48.933 48.933 49.463 -0.530 RESID 427 (A): H 7.451 7.451 7.652 -0.201 RESID 429 (F): N 122.819 122.819 121.936 0.883 RESID 429 (F): HA 4.795 4.795 4.739 0.056 RESID 429 (F): C 173.232 173.232 174.713 -1.481 RESID 429 (F): CA 55.556 55.556 55.767 -0.211 RESID 429 (F): H 8.009 8.009 8.104 -0.095 RESID 430 (I): N 127.916 127.916 124.619 3.297 RESID 430 (I): HA 3.992 3.992 3.704 0.288 RESID 430 (I): C 175.459 175.459 175.523 -0.064 RESID 430 (I): CA 60.443 60.443 62.236 -1.793 RESID 430 (I): H 8.069 8.069 7.689 0.380 RESID 431 (V): N 131.283 131.283 127.442 3.841 RESID 431 (V): HA 4.261 4.261 4.307 -0.046 RESID 431 (V): C 173.580 173.580 173.806 -0.226 RESID 431 (V): CA 58.828 58.828 58.496 0.332 RESID 431 (V): H 8.332 8.332 8.216 0.116 RESID 434 (S): N 121.965 121.965 118.879 3.086 RESID 434 (S): C 174.529 174.529 173.944 0.585 RESID 434 (S): H 8.546 8.546 8.574 -0.028 RESID 438 (C): N 126.863 126.863 127.784 -0.921 RESID 438 (C): C 173.441 173.441 173.144 0.297 RESID 438 (C): CA 58.256 58.256 58.238 0.018 RESID 438 (C): H 8.557 8.557 8.507 0.050 RESID 440 (D): N 123.283 123.283 120.657 2.626 RESID 440 (D): HA 4.550 4.550 4.778 -0.228 RESID 440 (D): C 175.505 175.505 175.895 -0.390 RESID 440 (D): CA 55.227 55.227 54.783 0.444 RESID 440 (D): H 9.027 9.027 9.128 -0.101 RESID 441 (R): N 116.407 116.407 118.764 -2.357 RESID 441 (R): HA 4.316 4.316 4.879 -0.563 RESID 441 (R): C 173.858 173.858 173.316 0.542 RESID 441 (R): CA 54.486 54.486 55.969 -1.483 RESID 441 (R): H 6.962 6.962 7.346 -0.384 RESID 442 (V): N 123.155 123.155 126.040 -2.885 RESID 442 (V): C 174.967 174.967 174.857 0.110 RESID 442 (V): CA 60.174 60.174 60.346 -0.172 RESID 442 (V): H 8.689 8.689 8.780 -0.091 RESID 443 (G): N 114.213 114.213 114.321 -0.108 RESID 443 (G): C 171.584 171.584 172.822 -1.238 RESID 443 (G): CA 44.827 44.827 43.689 1.138 RESID 443 (G): H 9.100 9.100 8.879 0.222 RESID 444 (V): N 126.435 126.435 125.163 1.272 RESID 444 (V): HA 4.123 4.123 4.615 -0.492 RESID 444 (V): C 171.856 171.856 173.588 -1.732 RESID 444 (V): CA 60.712 60.712 59.977 0.735 RESID 444 (V): H 8.485 8.485 8.387 0.098 RESID 445 (F): N 122.110 122.110 128.924 -6.814 RESID 445 (F): HA 4.580 4.580 5.392 -0.812 RESID 445 (F): C 174.598 174.598 173.308 1.290 RESID 445 (F): CA 53.174 53.174 54.926 -1.752 RESID 445 (F): H 8.441 8.441 8.652 -0.211 RESID 446 (V): N 130.057 130.057 126.799 3.258 RESID 446 (V): HA 4.275 4.275 4.682 -0.407 RESID 446 (V): C 172.086 172.086 173.592 -1.506 RESID 446 (V): CA 59.837 59.837 60.791 -0.953 RESID 446 (V): H 9.139 9.139 8.835 0.304 RESID 447 (D): N 124.791 124.791 128.236 -3.445 RESID 447 (D): HA 4.491 4.491 4.749 -0.258 RESID 447 (D): C 176.456 176.456 176.460 -0.004 RESID 447 (D): CA 51.794 51.794 51.317 0.477 RESID 447 (D): H 7.608 7.608 8.408 -0.800 RESID 448 (Y): N 125.168 125.168 126.256 -1.088 RESID 448 (Y): HA 3.793 3.793 4.013 -0.220 RESID 448 (Y): C 177.894 177.894 176.895 0.999 RESID 448 (Y): CA 61.688 61.688 63.066 -1.378 RESID 448 (Y): H 8.778 8.778 7.902 0.876 RESID 449 (E): N 116.788 116.788 116.996 -0.208 RESID 449 (E): HA 3.967 3.967 3.988 -0.021 RESID 449 (E): C 178.520 178.520 177.972 0.548 RESID 449 (E): CA 60.578 60.578 59.072 1.506 RESID 449 (E): H 8.003 8.003 8.743 -0.740 RESID 450 (A): N 119.184 119.184 118.896 0.288 RESID 450 (A): HA 4.026 4.026 4.163 -0.137 RESID 450 (A): C 176.664 176.664 177.172 -0.508 RESID 450 (A): CA 51.895 51.895 52.553 -0.658 RESID 450 (A): H 7.695 7.695 8.328 -0.633 RESID 451 (C): N 112.485 112.485 115.681 -3.196 RESID 451 (C): C 173.047 173.047 172.891 0.156 RESID 451 (C): CA 59.063 59.063 59.492 -0.430 RESID 451 (C): H 7.880 7.880 8.394 -0.514 RESID 452 (T): N 106.985 106.985 110.152 -3.167 RESID 452 (T): C 173.335 173.335 172.903 0.432 RESID 452 (T): CA 58.727 58.727 60.043 -1.316 RESID 452 (T): H 7.623 7.623 7.399 0.224 RESID 453 (V): N 119.085 119.085 124.207 -5.122 RESID 453 (V): C 174.741 174.741 175.061 -0.320 RESID 453 (V): CA 61.756 61.756 61.008 0.748 RESID 453 (V): H 7.900 7.900 8.609 -0.709 RESID 454 (S): N 121.792 121.792 123.936 -2.144 RESID 454 (S): C 170.888 170.888 172.909 -2.021 RESID 454 (S): CA 57.482 57.482 57.354 0.128 RESID 454 (S): H 9.034 9.034 8.942 0.092 RESID 455 (F): N 117.889 117.889 120.559 -2.670 RESID 455 (F): C 175.064 175.064 174.428 0.636 RESID 455 (F): CA 55.361 55.361 56.253 -0.892 RESID 455 (F): H 8.076 8.076 8.841 -0.765 RESID 456 (F): N 121.297 121.297 121.447 -0.150 RESID 456 (F): C 175.018 175.018 175.416 -0.398 RESID 456 (F): CA 56.808 56.808 56.471 0.337 RESID 456 (F): H 10.023 10.023 9.320 0.703 RESID 457 (N): N 120.535 120.535 122.442 -1.907 RESID 457 (N): HA 4.591 4.591 5.114 -0.523 RESID 457 (N): C 175.157 175.157 176.053 -0.896 RESID 457 (N): CA 51.659 51.659 50.590 1.069 RESID 457 (N): H 9.646 9.646 8.920 0.726 RESID 458 (I): N 124.615 124.615 124.204 0.411 RESID 458 (I): C 176.548 176.548 177.365 -0.817 RESID 458 (I): CA 62.698 62.698 63.812 -1.114 RESID 458 (I): H 7.792 7.792 8.026 -0.234 RESID 459 (T): N 114.704 114.704 112.309 2.395 RESID 459 (T): HA 4.004 4.004 4.082 -0.078 RESID 459 (T): C 173.719 173.719 175.019 -1.300 RESID 459 (T): CA 64.549 64.549 65.028 -0.479 RESID 459 (T): H 7.382 7.382 7.825 -0.443 RESID 460 (N): N 119.172 119.172 119.057 0.115 RESID 460 (N): HA 4.770 4.770 4.908 -0.138 RESID 460 (N): C 173.835 173.835 174.243 -0.408 RESID 460 (N): CA 49.674 49.674 51.168 -1.494 RESID 460 (N): H 7.079 7.079 8.520 -1.441 RESID 461 (H): N 111.334 111.334 116.901 -5.567 RESID 461 (H): HA 3.942 3.942 4.041 -0.099 RESID 461 (H): C 174.114 174.114 174.897 -0.783 RESID 461 (H): CA 57.313 57.313 57.718 -0.405 RESID 461 (H): H 7.350 7.350 7.786 -0.436 RESID 462 (G): N 105.400 105.400 105.770 -0.370 RESID 462 (G): C 173.603 173.603 174.463 -0.860 RESID 462 (G): CA 47.486 47.486 45.532 1.954 RESID 462 (G): H 7.818 7.818 7.914 -0.096 RESID 463 (F): N 120.249 120.249 118.829 1.420 RESID 463 (F): HA 4.423 4.423 4.538 -0.115 RESID 463 (F): C 176.502 176.502 176.443 0.059 RESID 463 (F): CA 57.549 57.549 57.927 -0.378 RESID 463 (F): H 7.626 7.626 8.077 -0.451 RESID 464 (L): N 125.969 125.969 125.284 0.685 RESID 464 (L): C 176.780 176.780 176.301 0.479 RESID 464 (L): CA 56.068 56.068 56.139 -0.071 RESID 464 (L): H 8.561 8.561 8.682 -0.121 RESID 465 (I): N 126.876 126.876 126.627 0.249 RESID 465 (I): C 175.528 175.528 175.252 0.276 RESID 465 (I): CA 63.169 63.169 63.640 -0.471 RESID 465 (I): H 9.330 9.330 8.960 0.370 RESID 466 (Y): N 115.047 115.047 117.720 -2.673 RESID 466 (Y): HA 4.068 4.068 4.629 -0.561 RESID 466 (Y): C 171.006 171.006 172.736 -1.730 RESID 466 (Y): CA 59.097 59.097 57.179 1.917 RESID 466 (Y): H 7.212 7.212 7.531 -0.319 RESID 467 (K): N 127.911 127.911 124.134 3.777 RESID 467 (K): C 175.273 175.273 174.378 0.895 RESID 467 (K): CA 54.520 54.520 55.274 -0.754 RESID 467 (K): H 6.811 6.811 7.070 -0.259 RESID 468 (F): N 126.383 126.383 126.934 -0.551 RESID 468 (F): HA 4.632 4.632 4.716 -0.084 RESID 468 (F): C 175.336 175.336 174.524 0.812 RESID 468 (F): CA 58.289 58.289 58.688 -0.399 RESID 468 (F): H 9.651 9.651 9.511 0.140 RESID 469 (S): N 115.506 115.506 116.466 -0.960 RESID 469 (S): HA 4.837 4.837 4.782 0.055 RESID 469 (S): C 172.861 172.861 174.551 -1.690 RESID 469 (S): CA 56.707 56.707 57.076 -0.369 RESID 469 (S): H 8.485 8.485 8.536 -0.051 RESID 470 (Q): N 117.133 117.133 118.973 -1.840 RESID 470 (Q): HA 3.629 3.629 3.794 -0.165 RESID 470 (Q): C 176.015 176.015 174.519 1.496 RESID 470 (Q): CA 56.472 56.472 56.725 -0.253 RESID 470 (Q): H 9.298 9.298 8.616 0.682 RESID 471 (C): N 116.032 116.032 118.402 -2.370 RESID 471 (C): C 175.899 175.899 175.365 0.534 RESID 471 (C): CA 60.039 60.039 58.549 1.490 RESID 471 (C): H 7.876 7.876 7.659 0.217 RESID 472 (S): N 118.074 118.074 120.519 -2.445 RESID 472 (S): HA 4.194 4.194 4.388 -0.194 RESID 472 (S): C 174.392 174.392 173.832 0.560 RESID 472 (S): CA 56.337 56.337 58.566 -2.228 RESID 472 (S): H 8.561 8.561 9.015 -0.454 RESID 473 (F): N 125.605 125.605 126.658 -1.053 RESID 473 (F): HA 4.825 4.825 4.519 0.306 RESID 473 (F): C 175.157 175.157 176.173 -1.016 RESID 473 (F): CA 52.534 52.534 54.662 -2.128 RESID 473 (F): H 7.275 7.275 8.052 -0.777 RESID 477 (V): N 111.123 111.123 117.662 -6.539 RESID 477 (V): C 173.279 173.279 174.068 -0.789 RESID 477 (V): CA 58.626 58.626 59.530 -0.904 RESID 477 (V): H 7.959 7.959 7.724 0.235 RESID 478 (F): N 114.592 114.592 118.657 -4.065 RESID 478 (F): CA 54.957 54.957 54.388 0.569 RESID 478 (F): H 8.774 8.774 9.586 -0.812 RESID 480 (Y): N 121.836 121.836 126.459 -4.623 RESID 480 (Y): HA 5.142 5.142 5.108 0.034 RESID 480 (Y): C 174.693 174.693 174.436 0.257 RESID 480 (Y): CA 57.078 57.078 57.162 -0.084 RESID 480 (Y): H 8.356 8.356 8.339 0.017 RESID 481 (L): N 129.065 129.065 127.409 1.656 RESID 481 (L): HA 4.605 4.605 4.843 -0.238 RESID 481 (L): C 174.137 174.137 174.512 -0.375 RESID 481 (L): CA 55.563 55.563 54.141 1.422 RESID 481 (L): H 8.261 8.261 7.889 0.372 RESID 482 (N): N 114.217 114.217 119.267 -5.050 RESID 482 (N): CA 49.505 49.505 50.558 -1.053 RESID 482 (N): H 8.007 8.007 8.140 -0.133 RESID 487 (T): N 121.563 121.563 121.366 0.197 RESID 487 (T): HA 4.044 4.044 4.158 -0.114 RESID 487 (T): C 174.206 174.206 174.633 -0.427 RESID 487 (T): CA 63.203 63.203 63.055 0.148 RESID 487 (T): H 8.265 8.265 8.483 -0.218 RESID 488 (V): N 129.507 129.507 125.626 3.881 RESID 488 (V): C 174.832 174.832 174.186 0.646 RESID 488 (V): CA 61.419 61.419 60.264 1.155 RESID 488 (V): H 8.737 8.737 7.496 1.241 RESID 490 (M): N 116.897 116.897 122.946 -6.049 RESID 490 (M): HA 5.073 5.073 5.241 -0.168 RESID 490 (M): C 175.180 175.180 175.382 -0.202 RESID 490 (M): CA 53.712 53.712 54.248 -0.536 RESID 490 (M): H 8.545 8.545 8.709 -0.164 RESID 491 (T): N 117.791 117.791 119.672 -1.881 RESID 491 (T): HA 4.977 4.977 5.003 -0.026 RESID 491 (T): C 173.981 173.981 174.293 -0.312 RESID 491 (T): CA 62.058 62.058 61.061 0.997 RESID 491 (T): H 8.312 8.312 8.311 0.001 RESID 492 (L): N 129.237 129.237 123.497 5.740 RESID 492 (L): HA 4.756 4.756 5.165 -0.409 RESID 492 (L): C 176.131 176.131 176.942 -0.811 RESID 492 (L): CA 55.294 55.294 53.788 1.506 RESID 492 (L): H 9.048 9.048 8.085 0.963 RESID 493 (C): N 122.012 122.012 120.775 1.237 RESID 493 (C): HA 4.577 4.577 4.068 0.509 RESID 493 (C): C 174.531 174.531 174.547 -0.016 RESID 493 (C): CA 58.188 58.188 61.446 -3.258 RESID 493 (C): H 8.609 8.609 8.832 -0.223 RESID 494 (S): N 120.249 120.249 112.151 8.098 RESID 494 (S): C 171.632 171.632 171.612 0.020 RESID 494 (S): CA 56.909 56.909 57.493 -0.584 RESID 494 (S): H 8.665 8.665 8.507 0.158 N HA C CA CB H RESID 293 (L): 2.763 ----- -0.434 -0.111 ----- 0.053 RESID 294 (T): -1.296 0.201 0.822 -0.363 ----- 0.065 RESID 295 (D): -0.056 -0.268 -0.794 0.380 ----- -0.464 RESID 296 (A): -0.630 0.664 -0.455 0.798 ----- 0.237 RESID 297 (R): -4.006 ----- 0.079 0.545 ----- 0.045 RESID 298 (R): 0.369 -0.074 -0.105 0.108 ----- -0.043 RESID 299 (Y): 2.015 0.114 0.471 0.815 ----- 0.363 RESID 300 (W): 0.105 -0.748 0.493 0.152 ----- -0.556 RESID 302 (D): -1.443 -0.137 -1.022 -0.993 ----- -0.069 RESID 303 (V): 0.435 -0.070 -0.810 1.301 ----- -0.218 RESID 304 (T): -3.804 -0.264 -0.189 -1.296 ----- 0.057 RESID 305 (L): -3.582 -0.172 -1.015 -0.279 ----- 0.455 RESID 306 (A): -1.896 -0.357 0.732 -0.175 ----- 0.163 RESID 307 (T): -1.420 0.159 0.020 -0.340 ----- -0.212 RESID 308 (N): -3.818 -0.130 -0.603 0.901 ----- 0.040 RESID 327 (P): ----- -0.024 -1.237 0.321 -0.414 ----- RESID 328 (Q): 0.259 0.064 -0.507 -2.056 0.352 -0.351 RESID 329 (I): 8.528 -0.662 0.957 0.063 0.764 -0.033 RESID 330 (M): 5.398 0.161 0.631 -1.483 1.562 -0.163 RESID 331 (Y): 7.272 0.214 -0.410 -1.545 2.792 -0.193 RESID 332 (Q): 4.221 -0.204 -1.843 -1.132 -0.990 0.402 RESID 333 (A): 0.482 0.279 -1.000 -2.057 -0.930 0.490 RESID 334 (P): ----- -0.052 ----- 0.436 1.544 ----- RESID 335 (G): 1.975 ----- 0.246 -0.555 ----- 0.066 RESID 336 (T): -3.442 -0.376 -0.194 2.801 1.175 0.133 RESID 337 (L): 2.021 0.893 0.037 -2.679 3.060 -0.233 RESID 338 (F): 8.375 -0.279 -0.985 -1.169 0.452 0.131 RESID 339 (T): 0.889 -0.096 -0.645 -3.540 1.802 -1.039 RESID 340 (F): 7.273 -0.432 0.975 1.140 0.945 0.593 RESID 341 (P): ----- 0.069 ----- -0.053 -1.186 ----- RESID 342 (S): -2.309 -0.160 -1.388 -2.479 0.084 -0.121 RESID 343 (L): 7.314 0.148 -0.033 -1.403 0.682 0.428 RESID 344 (T): 2.409 -0.132 0.185 -0.288 0.907 0.323 RESID 345 (N): 1.693 -0.091 -1.091 -0.957 -0.692 0.139 RESID 346 (F): 1.640 0.073 0.876 -2.486 0.881 -1.219 RESID 347 (N): 3.847 ----- ----- 4.427 ----- -0.283 RESID 353 (L): -0.081 -0.966 1.125 -0.345 ----- -0.214 RESID 354 (G): -3.925 ----- -1.513 -0.208 ----- -0.027 RESID 355 (S): 1.074 -0.256 -0.787 0.074 ----- 0.222 RESID 356 (Q): 1.570 -0.173 -0.684 0.126 ----- -0.007 RESID 357 (S): 1.630 1.145 -0.008 -0.270 ----- -0.333 RESID 358 (I): 1.271 ----- 0.427 0.098 ----- 0.689 RESID 359 (T): -3.153 0.520 -1.002 -0.666 ----- -0.167 RESID 360 (S): -2.286 -0.368 0.218 -0.518 ----- -0.079 RESID 361 (G): 4.632 ----- -1.153 0.360 ----- 1.835 RESID 362 (K): -2.382 ----- -0.196 -0.668 ----- -0.742 RESID 363 (H): -0.956 -0.504 -0.991 1.333 ----- -0.287 RESID 364 (Y): 1.107 ----- -0.123 -0.913 ----- -0.637 RESID 365 (W): -0.829 ----- -1.372 1.836 ----- 0.039 RESID 367 (V): 0.688 0.011 0.455 -0.687 ----- -0.003 RESID 368 (D): 0.280 ----- -0.124 0.704 ----- 0.679 RESID 369 (V): -3.009 ----- 0.990 -1.431 ----- 0.612 RESID 370 (S): 3.537 ----- -0.217 1.560 ----- 0.481 RESID 371 (K): -6.064 ----- -0.308 0.246 ----- -0.094 RESID 372 (K): -1.961 ----- 0.493 1.575 ----- 0.277 RESID 373 (S): 5.580 -0.121 -0.741 1.275 ----- 1.207 RESID 374 (A): 0.565 ----- -0.520 -0.778 ----- -0.223 RESID 375 (W): -6.690 ----- 2.845 0.394 ----- 0.177 RESID 376 (I): -3.242 ----- 0.581 0.800 ----- 0.112 RESID 377 (L): 1.011 ----- -0.993 1.308 ----- 0.769 RESID 378 (G): -4.398 ----- -0.939 0.576 ----- -0.362 RESID 379 (V): 9.531 -1.081 -1.183 -0.778 ----- 0.692 RESID 380 (C): -1.348 ----- 0.025 -0.449 ----- 0.045 RESID 381 (A): 2.261 -0.014 0.249 1.167 ----- 1.503 RESID 382 (G): 2.968 ----- 0.557 -0.961 ----- 1.002 RESID 383 (F): -1.945 -0.417 1.236 0.228 ----- 0.045 RESID 394 (N): -3.665 -0.184 -0.074 0.015 ----- -0.683 RESID 395 (E): 1.944 ----- 0.348 -0.294 ----- -0.241 RESID 396 (N): 0.478 -0.131 -0.243 -1.098 ----- 0.550 RESID 397 (Y): -3.508 0.703 -1.537 -2.747 ----- -1.078 RESID 398 (Q): -5.978 ----- 0.993 0.473 ----- -2.258 RESID 400 (K): 5.562 0.032 -0.023 0.163 ----- 2.788 RESID 401 (Y): 2.985 -0.934 0.836 -1.862 ----- 0.210 RESID 402 (G): 1.256 ----- -0.716 1.300 ----- 0.966 RESID 403 (Y): -2.805 ----- -1.823 0.828 ----- -0.462 RESID 404 (W): -1.659 ----- 0.861 1.895 ----- -0.668 RESID 405 (V): -1.313 ----- 0.257 -0.304 ----- 2.010 RESID 406 (I): -3.913 ----- 0.246 0.225 ----- -0.243 RESID 407 (G): -2.995 ----- -1.549 2.058 ----- 0.210 RESID 408 (L): -1.281 ----- 2.290 -0.174 ----- 0.480 RESID 409 (Q): -0.606 -0.488 -2.165 -0.320 ----- -0.071 RESID 410 (E): -3.414 ----- 0.461 -0.367 ----- -0.290 RESID 414 (Y): 5.308 -0.144 0.517 -0.635 ----- 0.667 RESID 415 (S): 2.873 -0.031 -1.183 -0.718 ----- 0.077 RESID 416 (V): -1.969 ----- -1.215 -0.046 ----- 0.011 RESID 417 (F): -2.066 -0.372 0.105 -0.853 ----- -1.267 RESID 418 (Q): 1.699 -0.630 0.979 -0.249 ----- 0.973 RESID 419 (D): -0.375 0.270 1.516 -0.437 ----- -0.078 RESID 420 (G): -1.622 ----- 1.113 0.907 ----- -0.894 RESID 421 (S): 1.089 ----- -0.470 0.117 ----- -0.385 RESID 426 (F): 0.208 -0.078 -1.525 -0.983 ----- 0.148 RESID 427 (A): 3.329 -0.632 -0.482 -0.530 ----- -0.201 RESID 429 (F): 0.883 0.056 -1.481 -0.211 ----- -0.095 RESID 430 (I): 3.297 0.288 -0.064 -1.793 ----- 0.380 RESID 431 (V): 3.841 -0.046 -0.226 0.332 ----- 0.116 RESID 434 (S): 3.086 ----- 0.585 ----- ----- -0.028 RESID 438 (C): -0.921 ----- 0.297 0.018 ----- 0.050 RESID 440 (D): 2.626 -0.228 -0.390 0.444 ----- -0.101 RESID 441 (R): -2.357 -0.563 0.542 -1.483 ----- -0.384 RESID 442 (V): -2.885 ----- 0.110 -0.172 ----- -0.091 RESID 443 (G): -0.108 ----- -1.238 1.138 ----- 0.222 RESID 444 (V): 1.272 -0.492 -1.732 0.735 ----- 0.098 RESID 445 (F): -6.814 -0.812 1.290 -1.752 ----- -0.211 RESID 446 (V): 3.258 -0.407 -1.506 -0.953 ----- 0.304 RESID 447 (D): -3.445 -0.258 -0.004 0.477 ----- -0.800 RESID 448 (Y): -1.088 -0.220 0.999 -1.378 ----- 0.876 RESID 449 (E): -0.208 -0.021 0.548 1.506 ----- -0.740 RESID 450 (A): 0.288 -0.137 -0.508 -0.658 ----- -0.633 RESID 451 (C): -3.196 ----- 0.156 -0.430 ----- -0.514 RESID 452 (T): -3.167 ----- 0.432 -1.316 ----- 0.224 RESID 453 (V): -5.122 ----- -0.320 0.748 ----- -0.709 RESID 454 (S): -2.144 ----- -2.021 0.128 ----- 0.092 RESID 455 (F): -2.670 ----- 0.636 -0.892 ----- -0.765 RESID 456 (F): -0.150 ----- -0.398 0.337 ----- 0.703 RESID 457 (N): -1.907 -0.523 -0.896 1.069 ----- 0.726 RESID 458 (I): 0.411 ----- -0.817 -1.114 ----- -0.234 RESID 459 (T): 2.395 -0.078 -1.300 -0.479 ----- -0.443 RESID 460 (N): 0.115 -0.138 -0.408 -1.494 ----- -1.441 RESID 461 (H): -5.567 -0.099 -0.783 -0.405 ----- -0.436 RESID 462 (G): -0.370 ----- -0.860 1.954 ----- -0.096 RESID 463 (F): 1.420 -0.115 0.059 -0.378 ----- -0.451 RESID 464 (L): 0.685 ----- 0.479 -0.071 ----- -0.121 RESID 465 (I): 0.249 ----- 0.276 -0.471 ----- 0.370 RESID 466 (Y): -2.673 -0.561 -1.730 1.917 ----- -0.319 RESID 467 (K): 3.777 ----- 0.895 -0.754 ----- -0.259 RESID 468 (F): -0.551 -0.084 0.812 -0.399 ----- 0.140 RESID 469 (S): -0.960 0.055 -1.690 -0.369 ----- -0.051 RESID 470 (Q): -1.840 -0.165 1.496 -0.253 ----- 0.682 RESID 471 (C): -2.370 ----- 0.534 1.490 ----- 0.217 RESID 472 (S): -2.445 -0.194 0.560 -2.228 ----- -0.454 RESID 473 (F): -1.053 0.306 -1.016 -2.128 ----- -0.777 RESID 477 (V): -6.539 ----- -0.789 -0.904 ----- 0.235 RESID 478 (F): -4.065 ----- ----- 0.569 ----- -0.812 RESID 480 (Y): -4.623 0.034 0.257 -0.084 ----- 0.017 RESID 481 (L): 1.656 -0.238 -0.375 1.422 ----- 0.372 RESID 482 (N): -5.050 ----- ----- -1.053 ----- -0.133 RESID 487 (T): 0.197 -0.114 -0.427 0.148 ----- -0.218 RESID 488 (V): 3.881 ----- 0.646 1.155 ----- 1.241 RESID 490 (M): -6.049 -0.168 -0.202 -0.536 ----- -0.164 RESID 491 (T): -1.881 -0.026 -0.312 0.997 ----- 0.001 RESID 492 (L): 5.740 -0.409 -0.811 1.506 ----- 0.963 RESID 493 (C): 1.237 0.509 -0.016 -3.258 ----- -0.223 RESID 494 (S): 8.098 ----- 0.020 -0.584 ----- 0.158 DATA CS_STAT_INFO N RMS: 3.351 ppm Count: 141 Average Difference: 0.051 +/- 3.363 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 102 Average Difference: 0.145 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 139 Average Difference: 0.177 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 143 Average Difference: 0.158 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 19 Average Difference: -0.673 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 141 Average Difference: -0.023 +/- 0.630 ppm