For BMRB entry 17490: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 119.291 5.791 RESID 293 (L): HA 4.292 4.292 4.892 -0.600 RESID 293 (L): C 177.442 177.442 176.929 0.513 RESID 293 (L): CA 55.523 55.523 54.904 0.619 RESID 293 (L): CB 42.516 42.516 42.935 -0.419 RESID 293 (L): H 8.321 8.321 8.379 -0.058 RESID 294 (E): N 122.906 122.906 122.550 0.356 RESID 294 (E): HA 4.069 4.069 4.123 -0.054 RESID 294 (E): C 177.158 177.158 178.630 -1.472 RESID 294 (E): CA 58.307 58.307 59.495 -1.188 RESID 294 (E): CB 29.676 29.676 29.684 -0.008 RESID 294 (E): H 8.521 8.521 8.747 -0.226 RESID 295 (R): N 120.270 120.270 117.072 3.198 RESID 295 (R): HA 4.131 4.131 4.058 0.073 RESID 295 (R): C 177.768 177.768 178.408 -0.640 RESID 295 (R): CA 58.082 58.082 59.416 -1.334 RESID 295 (R): CB 30.192 30.192 29.628 0.564 RESID 295 (R): H 8.327 8.327 8.681 -0.354 RESID 296 (N): N 118.639 118.639 117.511 1.128 RESID 296 (N): HA 4.554 4.554 4.580 -0.026 RESID 296 (N): C 176.830 176.830 177.774 -0.944 RESID 296 (N): CA 54.901 54.901 56.058 -1.157 RESID 296 (N): CB 38.115 38.115 38.022 0.093 RESID 296 (N): H 8.257 8.257 7.821 0.436 RESID 297 (E): N 123.935 123.935 120.687 3.248 RESID 297 (E): HA 4.266 4.266 4.234 0.032 RESID 297 (E): C 178.102 178.102 178.917 -0.815 RESID 297 (E): CA 58.897 58.897 58.957 -0.060 RESID 297 (E): CB 29.814 29.814 29.862 -0.048 RESID 297 (E): H 8.185 8.185 7.813 0.372 RESID 298 (V): N 118.916 118.916 119.683 -0.767 RESID 298 (V): HA 3.399 3.399 3.566 -0.167 RESID 298 (V): C 177.131 177.131 177.658 -0.527 RESID 298 (V): CA 67.619 67.619 67.168 0.451 RESID 298 (V): CB 32.041 32.041 31.337 0.704 RESID 298 (V): H 8.095 8.095 8.576 -0.481 RESID 299 (K): N 117.791 117.791 120.314 -2.523 RESID 299 (K): HA 3.804 3.804 4.083 -0.279 RESID 299 (K): C 179.259 179.259 178.671 0.588 RESID 299 (K): CA 59.806 59.806 59.614 0.192 RESID 299 (K): CB 32.290 32.290 32.330 -0.040 RESID 299 (K): H 7.771 7.771 7.905 -0.134 RESID 300 (R): N 119.032 119.032 119.177 -0.145 RESID 300 (R): HA 3.934 3.934 4.080 -0.146 RESID 300 (R): C 179.680 179.680 179.216 0.464 RESID 300 (R): CA 59.444 59.444 59.262 0.182 RESID 300 (R): CB 30.190 30.190 30.172 0.018 RESID 300 (R): H 7.834 7.834 7.995 -0.161 RESID 301 (L): N 120.881 120.881 118.387 2.494 RESID 301 (L): HA 3.890 3.890 4.150 -0.260 RESID 301 (L): C 178.937 178.937 178.005 0.932 RESID 301 (L): CA 58.067 58.067 56.472 1.595 RESID 301 (L): CB 42.051 42.051 42.248 -0.197 RESID 301 (L): H 8.147 8.147 7.943 0.204 RESID 302 (L): N 116.294 116.294 118.574 -2.280 RESID 302 (L): HA 3.874 3.874 3.990 -0.116 RESID 302 (L): C 177.360 177.360 178.264 -0.904 RESID 302 (L): CA 57.498 57.498 57.111 0.387 RESID 302 (L): CB 41.506 41.506 42.453 -0.947 RESID 302 (L): H 8.331 8.331 7.656 0.675 RESID 303 (A): N 117.998 117.998 118.265 -0.267 RESID 303 (A): HA 4.480 4.480 4.373 0.107 RESID 303 (A): C 177.554 177.554 177.632 -0.078 RESID 303 (A): CA 51.290 51.290 51.865 -0.575 RESID 303 (A): CB 19.810 19.810 19.724 0.086 RESID 303 (A): H 7.109 7.109 7.587 -0.478 RESID 304 (S): N 114.833 114.833 114.694 0.139 RESID 304 (S): HA 4.175 4.175 4.229 -0.054 RESID 304 (S): C 175.762 175.762 175.127 0.635 RESID 304 (S): CA 59.344 59.344 59.671 -0.327 RESID 304 (S): CB 63.704 63.704 63.514 0.190 RESID 304 (S): H 7.265 7.265 7.724 -0.459 RESID 305 (R): N 125.370 125.370 125.637 -0.267 RESID 305 (R): HA 4.555 4.555 4.316 0.239 RESID 305 (R): C 175.442 175.442 176.134 -0.692 RESID 305 (R): CA 54.847 54.847 56.492 -1.645 RESID 305 (R): CB 30.415 30.415 30.698 -0.283 RESID 305 (R): H 8.872 8.872 8.612 0.260 RESID 306 (N): N 120.536 120.536 118.985 1.551 RESID 306 (N): HA 4.774 4.774 4.656 0.118 RESID 306 (N): C 175.146 175.146 176.080 -0.934 RESID 306 (N): CA 52.434 52.434 53.465 -1.031 RESID 306 (N): CB 38.294 38.294 38.353 -0.059 RESID 306 (N): H 8.367 8.367 8.322 0.045 RESID 307 (S): N 121.694 121.694 122.278 -0.584 RESID 307 (S): HA 4.090 4.090 4.335 -0.245 RESID 307 (S): C 175.970 175.970 174.948 1.022 RESID 307 (S): CA 61.484 61.484 60.054 1.430 RESID 307 (S): CB 62.850 62.850 63.071 -0.221 RESID 307 (S): H 8.656 8.656 8.938 -0.282 RESID 308 (K): N 120.961 120.961 122.078 -1.117 RESID 308 (K): HA 4.115 4.115 4.422 -0.307 RESID 308 (K): C 178.999 178.999 177.738 1.261 RESID 308 (K): CA 58.606 58.606 58.755 -0.149 RESID 308 (K): CB 31.614 31.614 32.449 -0.835 RESID 308 (K): H 8.060 8.060 7.926 0.134 RESID 309 (E): N 118.377 118.377 119.496 -1.119 RESID 309 (E): HA 4.198 4.198 4.088 0.110 RESID 309 (E): C 178.136 178.136 178.196 -0.060 RESID 309 (E): CA 57.939 57.939 58.864 -0.925 RESID 309 (E): CB 30.115 30.115 29.763 0.352 RESID 309 (E): H 7.520 7.520 7.556 -0.036 RESID 310 (L): N 118.101 118.101 117.029 1.072 RESID 310 (L): HA 4.168 4.168 4.119 0.049 RESID 310 (L): C 179.112 179.112 177.959 1.153 RESID 310 (L): CA 56.583 56.583 56.949 -0.366 RESID 310 (L): CB 41.611 41.611 41.783 -0.172 RESID 310 (L): H 7.741 7.741 7.527 0.214 RESID 311 (E): N 116.130 116.130 116.338 -0.208 RESID 311 (E): HA 4.342 4.342 4.234 0.108 RESID 311 (E): C 176.928 176.928 178.324 -1.396 RESID 311 (E): CA 58.216 58.216 58.060 0.155 RESID 311 (E): CB 29.608 29.608 29.698 -0.090 RESID 311 (E): H 7.747 7.747 7.414 0.333 RESID 312 (T): N 106.131 106.131 117.641 -11.510 RESID 312 (T): HA 4.182 4.182 4.441 -0.259 RESID 312 (T): C 172.032 172.032 173.060 -1.028 RESID 312 (T): CA 61.539 61.539 63.878 -2.339 RESID 312 (T): CB 69.426 69.426 67.772 1.654 RESID 312 (T): H 7.446 7.446 7.939 -0.493 RESID 313 (L): N 120.178 120.178 116.212 3.966 RESID 313 (L): HA 5.869 5.869 5.488 0.381 RESID 313 (L): C 175.604 175.604 174.226 1.378 RESID 313 (L): CA 52.838 52.838 54.201 -1.363 RESID 313 (L): CB 46.851 46.851 45.913 0.938 RESID 313 (L): H 7.538 7.538 7.275 0.263 RESID 314 (I): N 113.990 113.990 113.229 0.761 RESID 314 (I): HA 4.717 4.717 4.704 0.013 RESID 314 (I): C 173.530 173.530 173.408 0.122 RESID 314 (I): CA 59.368 59.368 59.664 -0.296 RESID 314 (I): CB 42.319 42.319 41.942 0.377 RESID 314 (I): H 8.904 8.904 8.681 0.223 RESID 315 (C): N 117.755 117.755 120.345 -2.590 RESID 315 (C): HA 5.914 5.914 5.170 0.744 RESID 315 (C): C 174.153 174.153 175.027 -0.874 RESID 315 (C): CA 57.187 57.187 57.647 -0.460 RESID 315 (C): CB 31.754 31.754 28.599 3.155 RESID 315 (C): H 9.021 9.021 8.886 0.135 RESID 316 (L): N 119.952 119.952 127.883 -7.931 RESID 316 (L): HA 5.363 5.363 5.181 0.182 RESID 316 (L): C 176.015 176.015 175.637 0.378 RESID 316 (L): CA 53.072 53.072 54.885 -1.813 RESID 316 (L): CB 45.891 45.891 43.581 2.310 RESID 316 (L): H 8.778 8.778 9.185 -0.407 RESID 317 (F): N 116.116 116.116 126.127 -10.011 RESID 317 (F): HA 4.158 4.158 5.244 -1.086 RESID 317 (F): CA 55.594 55.594 54.184 1.410 RESID 317 (F): CB 37.765 37.765 40.201 -2.436 RESID 317 (F): H 7.827 7.827 8.810 -0.983 RESID 318 (P): HA 5.322 5.322 4.644 0.678 RESID 318 (P): C 175.163 175.163 174.869 0.294 RESID 318 (P): CA 61.657 61.657 62.249 -0.592 RESID 318 (P): CB 34.356 34.356 32.001 2.355 RESID 319 (L): N 120.206 120.206 121.201 -0.995 RESID 319 (L): HA 4.674 4.674 4.428 0.246 RESID 319 (L): C 176.806 176.806 176.534 0.272 RESID 319 (L): CA 52.817 52.817 53.186 -0.369 RESID 319 (L): CB 45.029 45.029 39.722 5.307 RESID 319 (L): H 8.365 8.365 7.906 0.459 RESID 320 (S): N 117.220 117.220 118.170 -0.950 RESID 320 (S): HA 4.475 4.475 4.577 -0.102 RESID 320 (S): C 174.677 174.677 175.166 -0.489 RESID 320 (S): CA 57.768 57.768 57.633 0.135 RESID 320 (S): CB 64.118 64.118 64.796 -0.678 RESID 320 (S): H 8.652 8.652 7.972 0.680 RESID 321 (D): N 121.514 121.514 120.267 1.247 RESID 321 (D): HA 4.471 4.471 4.515 -0.044 RESID 321 (D): C 176.811 176.811 175.992 0.819 RESID 321 (D): CA 55.388 55.388 55.621 -0.233 RESID 321 (D): CB 40.060 40.060 40.703 -0.643 RESID 321 (D): H 8.587 8.587 8.666 -0.079 RESID 322 (K): N 117.990 117.990 116.295 1.695 RESID 322 (K): HA 4.331 4.331 4.480 -0.149 RESID 322 (K): C 176.804 176.804 175.410 1.394 RESID 322 (K): CA 55.545 55.545 55.094 0.451 RESID 322 (K): CB 31.942 31.942 33.426 -1.484 RESID 322 (K): H 8.053 8.053 7.757 0.296 RESID 323 (V): N 119.570 119.570 119.670 -0.100 RESID 323 (V): HA 3.922 3.922 4.230 -0.308 RESID 323 (V): C 173.362 173.362 174.741 -1.379 RESID 323 (V): CA 63.294 63.294 60.583 2.711 RESID 323 (V): CB 32.410 32.410 32.400 0.010 RESID 323 (V): H 7.333 7.333 7.610 -0.277 RESID 324 (S): N 118.908 118.908 121.777 -2.869 RESID 324 (S): HA 5.104 5.104 4.835 0.269 RESID 324 (S): CA 55.114 55.114 55.989 -0.875 RESID 324 (S): CB 64.522 64.522 64.591 -0.069 RESID 324 (S): H 7.099 7.099 8.183 -1.084 RESID 325 (P): HA 4.038 4.038 4.085 -0.047 RESID 325 (P): C 178.107 178.107 178.586 -0.479 RESID 325 (P): CA 66.275 66.275 66.181 0.094 RESID 325 (P): CB 31.873 31.873 31.720 0.153 RESID 326 (S): N 111.480 111.480 114.228 -2.748 RESID 326 (S): HA 4.179 4.179 4.242 -0.063 RESID 326 (S): C 176.897 176.897 176.664 0.233 RESID 326 (S): CA 61.731 61.731 61.435 0.296 RESID 326 (S): CB 62.211 62.211 62.648 -0.437 RESID 326 (S): H 8.172 8.172 8.149 0.023 RESID 327 (L): N 123.898 123.898 121.636 2.262 RESID 327 (L): HA 4.311 4.311 3.973 0.338 RESID 327 (L): C 180.292 180.292 178.768 1.524 RESID 327 (L): CA 57.921 57.921 57.538 0.383 RESID 327 (L): CB 42.694 42.694 41.374 1.320 RESID 327 (L): H 7.751 7.751 8.115 -0.364 RESID 328 (I): N 119.411 119.411 119.518 -0.107 RESID 328 (I): HA 3.627 3.627 3.663 -0.036 RESID 328 (I): C 176.884 176.884 177.837 -0.953 RESID 328 (I): CA 65.153 65.153 65.687 -0.534 RESID 328 (I): CB 37.446 37.446 37.877 -0.430 RESID 328 (I): H 7.636 7.636 7.709 -0.073 RESID 329 (C): N 120.430 120.430 117.946 2.484 RESID 329 (C): HA 3.743 3.743 3.941 -0.198 RESID 329 (C): C 176.205 176.205 176.834 -0.629 RESID 329 (C): CA 63.564 63.564 64.138 -0.574 RESID 329 (C): CB 26.285 26.285 27.304 -1.019 RESID 329 (C): H 8.640 8.640 7.726 0.914 RESID 330 (Q): N 118.263 118.263 119.380 -1.117 RESID 330 (Q): HA 4.099 4.099 3.959 0.140 RESID 330 (Q): C 177.445 177.445 178.596 -1.151 RESID 330 (Q): CA 59.496 59.496 58.556 0.940 RESID 330 (Q): CB 28.469 28.469 27.903 0.566 RESID 330 (Q): H 8.213 8.213 7.975 0.238 RESID 331 (F): N 121.411 121.411 120.571 0.840 RESID 331 (F): HA 4.661 4.661 4.149 0.512 RESID 331 (F): C 177.475 177.475 177.545 -0.070 RESID 331 (F): CA 60.181 60.181 60.839 -0.658 RESID 331 (F): CB 39.561 39.561 38.903 0.658 RESID 331 (F): H 7.806 7.806 8.022 -0.216 RESID 332 (L): N 119.016 119.016 120.100 -1.084 RESID 332 (L): HA 3.508 3.508 3.788 -0.280 RESID 332 (L): C 178.495 178.495 178.906 -0.411 RESID 332 (L): CA 57.545 57.545 58.246 -0.701 RESID 332 (L): CB 40.880 40.880 41.906 -1.026 RESID 332 (L): H 8.436 8.436 7.849 0.587 RESID 333 (Q): N 116.210 116.210 117.304 -1.094 RESID 333 (Q): HA 4.590 4.590 4.234 0.356 RESID 333 (Q): C 178.499 178.499 178.637 -0.138 RESID 333 (Q): CA 58.875 58.875 58.414 0.460 RESID 333 (Q): CB 30.846 30.846 28.435 2.411 RESID 333 (Q): H 8.236 8.236 8.355 -0.119 RESID 334 (E): N 117.050 117.050 119.528 -2.478 RESID 334 (E): HA 4.116 4.116 4.145 -0.029 RESID 334 (E): C 177.407 177.407 177.953 -0.546 RESID 334 (E): CA 58.756 58.756 58.962 -0.206 RESID 334 (E): CB 30.518 30.518 29.775 0.743 RESID 334 (E): H 8.926 8.926 8.188 0.738 RESID 335 (E): N 114.950 114.950 117.362 -2.412 RESID 335 (E): HA 4.354 4.354 4.277 0.077 RESID 335 (E): C 176.873 176.873 178.451 -1.578 RESID 335 (E): CA 57.018 57.018 57.083 -0.065 RESID 335 (E): CB 29.537 29.537 31.036 -1.499 RESID 335 (E): H 8.054 8.054 7.905 0.149 RESID 336 (I): N 115.649 115.649 116.584 -0.935 RESID 336 (I): HA 3.895 3.895 4.157 -0.262 RESID 336 (I): C 175.873 175.873 176.325 -0.452 RESID 336 (I): CA 58.097 58.097 61.261 -3.164 RESID 336 (I): CB 35.077 35.077 37.474 -2.397 RESID 336 (I): H 6.749 6.749 7.629 -0.880 RESID 337 (H): N 111.685 111.685 115.406 -3.721 RESID 337 (H): HA 4.520 4.520 4.276 0.244 RESID 337 (H): C 174.787 174.787 173.927 0.860 RESID 337 (H): CA 56.387 56.387 56.702 -0.315 RESID 337 (H): CB 24.947 24.947 28.104 -3.157 RESID 337 (H): H 6.652 6.652 7.666 -1.014 RESID 338 (I): N 118.069 118.069 119.916 -1.847 RESID 338 (I): HA 4.433 4.433 4.023 0.410 RESID 338 (I): C 175.031 175.031 175.468 -0.437 RESID 338 (I): CA 60.737 60.737 62.203 -1.466 RESID 338 (I): CB 38.861 38.861 37.650 1.212 RESID 338 (I): H 7.963 7.963 7.431 0.532 RESID 339 (N): N 123.991 123.991 124.183 -0.192 RESID 339 (N): HA 4.691 4.691 4.765 -0.074 RESID 339 (N): C 176.381 176.381 175.434 0.947 RESID 339 (N): CA 53.296 53.296 52.139 1.157 RESID 339 (N): CB 40.570 40.570 41.453 -0.883 RESID 339 (N): H 9.222 9.222 8.028 1.194 RESID 340 (E): N 125.549 125.549 119.203 6.346 RESID 340 (E): HA 3.792 3.792 4.152 -0.360 RESID 340 (E): C 177.988 177.988 176.894 1.094 RESID 340 (E): CA 59.807 59.807 58.520 1.287 RESID 340 (E): CB 29.143 29.143 29.740 -0.597 RESID 340 (E): H 8.971 8.971 8.870 0.101 RESID 341 (K): N 116.019 116.019 117.679 -1.660 RESID 341 (K): HA 4.117 4.117 4.269 -0.152 RESID 341 (K): C 177.283 177.283 177.215 0.068 RESID 341 (K): CA 57.718 57.718 58.080 -0.361 RESID 341 (K): CB 31.650 31.650 32.103 -0.454 RESID 341 (K): H 8.424 8.424 7.905 0.519 RESID 342 (D): N 117.576 117.576 118.541 -0.965 RESID 342 (D): HA 4.444 4.444 4.640 -0.196 RESID 342 (D): C 175.454 175.454 175.399 0.055 RESID 342 (D): CA 56.002 56.002 55.651 0.351 RESID 342 (D): CB 41.937 41.937 41.490 0.447 RESID 342 (D): H 7.908 7.908 8.302 -0.394 RESID 343 (I): N 120.515 120.515 119.199 1.316 RESID 343 (I): HA 3.875 3.875 4.438 -0.563 RESID 343 (I): C 174.966 174.966 175.470 -0.504 RESID 343 (I): CA 61.101 61.101 58.691 2.410 RESID 343 (I): CB 39.931 39.931 38.726 1.205 RESID 343 (I): H 7.480 7.480 7.368 0.112 RESID 344 (R): N 125.353 125.353 127.596 -2.243 RESID 344 (R): HA 4.291 4.291 4.200 0.091 RESID 344 (R): C 176.642 176.642 176.377 0.265 RESID 344 (R): CA 57.550 57.550 58.091 -0.541 RESID 344 (R): CB 30.848 30.848 31.424 -0.576 RESID 344 (R): H 9.063 9.063 9.044 0.019 RESID 345 (K): N 116.212 116.212 116.386 -0.174 RESID 345 (K): HA 4.417 4.417 4.377 0.040 RESID 345 (K): C 173.004 173.004 173.752 -0.748 RESID 345 (K): CA 55.873 55.873 55.963 -0.090 RESID 345 (K): CB 36.582 36.582 35.997 0.585 RESID 345 (K): H 7.569 7.569 7.570 -0.001 RESID 346 (I): N 122.685 122.685 123.824 -1.139 RESID 346 (I): HA 4.731 4.731 5.253 -0.522 RESID 346 (I): C 174.163 174.163 173.667 0.496 RESID 346 (I): CA 60.843 60.843 58.831 2.012 RESID 346 (I): CB 40.816 40.816 40.545 0.271 RESID 346 (I): H 8.229 8.229 8.326 -0.097 RESID 347 (L): N 126.095 126.095 128.215 -2.120 RESID 347 (L): HA 4.775 4.775 4.745 0.030 RESID 347 (L): C 175.764 175.764 175.165 0.599 RESID 347 (L): CA 52.746 52.746 53.761 -1.016 RESID 347 (L): CB 45.364 45.364 45.894 -0.530 RESID 347 (L): H 9.279 9.279 8.544 0.735 RESID 348 (L): N 122.946 122.946 122.655 0.291 RESID 348 (L): HA 4.338 4.338 4.500 -0.162 RESID 348 (L): C 176.476 176.476 176.813 -0.337 RESID 348 (L): CA 55.221 55.221 53.665 1.556 RESID 348 (L): CB 41.496 41.496 41.324 0.172 RESID 348 (L): H 8.925 8.925 9.116 -0.191 RESID 349 (V): N 123.378 123.378 126.263 -2.885 RESID 349 (V): HA 4.385 4.385 4.412 -0.027 RESID 349 (V): C 176.335 176.335 175.435 0.900 RESID 349 (V): CA 59.595 59.595 60.970 -1.375 RESID 349 (V): CB 31.100 31.100 30.341 0.759 RESID 349 (V): H 8.637 8.637 8.677 -0.040 RESID 350 (S): N 124.152 124.152 120.224 3.928 RESID 350 (S): HA 3.907 3.907 4.514 -0.607 RESID 350 (S): C 177.518 177.518 173.747 3.771 RESID 350 (S): CA 62.261 62.261 59.484 2.777 RESID 350 (S): CB 62.301 62.301 63.581 -1.280 RESID 350 (S): H 8.755 8.755 8.306 0.449 RESID 351 (D): N 119.224 119.224 119.593 -0.369 RESID 351 (D): HA 3.964 3.964 4.315 -0.351 RESID 351 (D): C 174.721 174.721 173.913 0.808 RESID 351 (D): CA 56.162 56.162 53.567 2.595 RESID 351 (D): CB 40.102 40.102 40.062 0.040 RESID 351 (D): H 9.011 9.011 7.927 1.084 RESID 352 (F): N 110.179 110.179 113.236 -3.057 RESID 352 (F): HA 3.983 3.983 4.216 -0.233 RESID 352 (F): C 173.268 173.268 173.540 -0.272 RESID 352 (F): CA 56.221 56.221 55.401 0.820 RESID 352 (F): CB 39.789 39.789 37.273 2.516 RESID 352 (F): H 6.702 6.702 7.058 -0.356 RESID 353 (N): N 114.980 114.980 118.928 -3.948 RESID 353 (N): HA 4.665 4.665 4.322 0.343 RESID 353 (N): C 174.360 174.360 174.496 -0.136 RESID 353 (N): CA 54.158 54.158 53.896 0.262 RESID 353 (N): CB 37.889 37.889 37.033 0.856 RESID 353 (N): H 7.708 7.708 8.305 -0.597 RESID 354 (G): N 102.117 102.117 105.531 -3.414 RESID 354 (G): C 173.093 173.093 171.462 1.631 RESID 354 (G): CA 45.413 45.413 44.395 1.018 RESID 354 (G): H 7.722 7.722 8.423 -0.701 RESID 355 (A): N 120.262 120.262 121.631 -1.369 RESID 355 (A): HA 5.055 5.055 5.053 0.002 RESID 355 (A): C 174.731 174.731 175.344 -0.613 RESID 355 (A): CA 51.429 51.429 50.448 0.981 RESID 355 (A): CB 22.924 22.924 21.918 1.006 RESID 355 (A): H 8.785 8.785 8.452 0.333 RESID 356 (I): N 121.244 121.244 126.692 -5.448 RESID 356 (I): HA 4.711 4.711 4.792 -0.081 RESID 356 (I): C 174.154 174.154 173.918 0.236 RESID 356 (I): CA 60.570 60.570 60.743 -0.173 RESID 356 (I): CB 41.943 41.943 39.739 2.204 RESID 356 (I): H 9.390 9.390 8.220 1.170 RESID 357 (I): N 127.255 127.255 129.692 -2.437 RESID 357 (I): HA 4.433 4.433 4.591 -0.158 RESID 357 (I): C 174.004 174.004 174.301 -0.297 RESID 357 (I): CA 59.826 59.826 60.267 -0.441 RESID 357 (I): CB 38.965 38.965 42.028 -3.063 RESID 357 (I): H 9.291 9.291 8.823 0.468 RESID 358 (I): N 124.623 124.623 128.214 -3.591 RESID 358 (I): HA 4.293 4.293 4.725 -0.432 RESID 358 (I): C 176.052 176.052 175.206 0.846 RESID 358 (I): CA 61.079 61.079 60.141 0.938 RESID 358 (I): CB 38.373 38.373 38.443 -0.070 RESID 358 (I): H 8.681 8.681 7.962 0.719 RESID 359 (F): N 126.100 126.100 126.379 -0.279 RESID 359 (F): HA 5.130 5.130 4.780 0.350 RESID 359 (F): C 175.355 175.355 177.025 -1.670 RESID 359 (F): CA 58.156 58.156 59.119 -0.963 RESID 359 (F): CB 41.592 41.592 39.399 2.193 RESID 359 (F): H 9.086 9.086 8.541 0.545 RESID 360 (R): N 115.935 115.935 118.453 -2.518 RESID 360 (R): HA 4.068 4.068 4.242 -0.174 RESID 360 (R): C 175.099 175.099 175.275 -0.176 RESID 360 (R): CA 58.594 58.594 57.438 1.156 RESID 360 (R): CB 30.664 30.664 31.054 -0.390 RESID 360 (R): H 8.268 8.268 8.611 -0.343 RESID 361 (D): N 113.892 113.892 114.372 -0.480 RESID 361 (D): HA 4.880 4.880 4.763 0.117 RESID 361 (D): C 176.087 176.087 176.517 -0.430 RESID 361 (D): CA 53.329 53.329 53.058 0.271 RESID 361 (D): CB 44.131 44.131 43.880 0.251 RESID 361 (D): H 7.673 7.673 7.593 0.080 RESID 362 (S): N 118.590 118.590 119.415 -0.825 RESID 362 (S): HA 4.310 4.310 4.260 0.050 RESID 362 (S): C 176.600 176.600 176.128 0.472 RESID 362 (S): CA 60.739 60.739 61.319 -0.580 RESID 362 (S): CB 62.872 62.872 63.205 -0.333 RESID 362 (S): H 9.103 9.103 8.868 0.235 RESID 363 (K): N 125.872 125.872 121.510 4.362 RESID 363 (K): HA 4.134 4.134 4.072 0.062 RESID 363 (K): C 179.386 179.386 178.712 0.674 RESID 363 (K): CA 59.283 59.283 58.860 0.423 RESID 363 (K): CB 31.491 31.491 32.170 -0.679 RESID 363 (K): H 8.332 8.332 7.757 0.575 RESID 364 (F): N 123.145 123.145 118.907 4.238 RESID 364 (F): HA 3.968 3.968 4.231 -0.263 RESID 364 (F): C 177.819 177.819 176.195 1.624 RESID 364 (F): CA 61.588 61.588 60.155 1.433 RESID 364 (F): CB 39.963 39.963 39.167 0.796 RESID 364 (F): H 8.482 8.482 7.790 0.692 RESID 365 (A): N 119.451 119.451 122.191 -2.740 RESID 365 (A): HA 3.396 3.396 3.714 -0.318 RESID 365 (A): C 178.100 178.100 179.172 -1.072 RESID 365 (A): CA 55.584 55.584 55.394 0.190 RESID 365 (A): CB 18.265 18.265 18.052 0.213 RESID 365 (A): H 7.835 7.835 8.176 -0.341 RESID 366 (A): N 117.626 117.626 119.965 -2.339 RESID 366 (A): HA 4.033 4.033 3.994 0.039 RESID 366 (A): C 180.569 180.569 178.817 1.752 RESID 366 (A): CA 54.996 54.996 54.721 0.275 RESID 366 (A): CB 18.040 18.040 18.471 -0.431 RESID 366 (A): H 7.680 7.680 7.621 0.059 RESID 367 (K): N 118.273 118.273 119.648 -1.375 RESID 367 (K): HA 3.998 3.998 3.961 0.037 RESID 367 (K): C 178.964 178.964 178.333 0.631 RESID 367 (K): CA 58.803 58.803 59.054 -0.251 RESID 367 (K): CB 32.106 32.106 32.388 -0.282 RESID 367 (K): H 7.302 7.302 7.703 -0.401 RESID 368 (M): N 117.578 117.578 118.994 -1.416 RESID 368 (M): HA 4.273 4.273 3.916 0.357 RESID 368 (M): C 178.167 178.167 177.621 0.546 RESID 368 (M): CA 55.734 55.734 56.605 -0.871 RESID 368 (M): CB 32.382 32.382 31.656 0.726 RESID 368 (M): H 7.785 7.785 7.762 0.023 RESID 369 (L): N 120.984 120.984 122.717 -1.733 RESID 369 (L): HA 3.786 3.786 4.169 -0.383 RESID 369 (L): C 179.060 179.060 178.889 0.171 RESID 369 (L): CA 59.377 59.377 58.282 1.095 RESID 369 (L): CB 42.354 42.354 41.949 0.405 RESID 369 (L): H 8.197 8.197 7.824 0.373 RESID 370 (M): N 114.071 114.071 115.598 -1.527 RESID 370 (M): HA 4.277 4.277 4.156 0.121 RESID 370 (M): C 178.184 178.184 178.272 -0.088 RESID 370 (M): CA 57.627 57.627 57.623 0.004 RESID 370 (M): CB 32.543 32.543 32.289 0.254 RESID 370 (M): H 7.018 7.018 7.780 -0.762 RESID 371 (I): N 118.056 118.056 116.077 1.979 RESID 371 (I): HA 3.885 3.885 3.850 0.035 RESID 371 (I): C 177.491 177.491 177.920 -0.429 RESID 371 (I): CA 63.571 63.571 63.121 0.450 RESID 371 (I): CB 38.716 38.716 38.194 0.522 RESID 371 (I): H 7.615 7.615 7.604 0.011 RESID 372 (L): N 116.858 116.858 121.010 -4.152 RESID 372 (L): HA 4.100 4.100 4.259 -0.159 RESID 372 (L): C 178.360 178.360 177.231 1.129 RESID 372 (L): CA 55.929 55.929 56.790 -0.861 RESID 372 (L): CB 42.309 42.309 42.903 -0.594 RESID 372 (L): H 8.160 8.160 8.518 -0.358 RESID 373 (N): N 117.015 117.015 116.184 0.831 RESID 373 (N): HA 4.348 4.348 4.611 -0.263 RESID 373 (N): C 175.671 175.671 176.059 -0.388 RESID 373 (N): CA 55.793 55.793 55.321 0.472 RESID 373 (N): CB 38.434 38.434 38.939 -0.505 RESID 373 (N): H 7.058 7.058 7.886 -0.828 RESID 374 (G): N 116.878 116.878 105.718 11.160 RESID 374 (G): C 174.602 174.602 174.494 0.108 RESID 374 (G): CA 45.842 45.842 45.860 -0.018 RESID 374 (G): H 9.053 9.053 8.155 0.898 RESID 375 (S): N 116.615 116.615 115.549 1.066 RESID 375 (S): HA 4.407 4.407 4.709 -0.302 RESID 375 (S): C 171.580 171.580 173.586 -2.006 RESID 375 (S): CA 59.280 59.280 57.545 1.735 RESID 375 (S): CB 64.303 64.303 65.124 -0.821 RESID 375 (S): H 7.666 7.666 7.925 -0.259 RESID 376 (Q): N 117.824 117.824 119.517 -1.693 RESID 376 (Q): HA 4.893 4.893 5.140 -0.247 RESID 376 (Q): C 175.033 175.033 174.981 0.052 RESID 376 (Q): CA 54.885 54.885 55.126 -0.241 RESID 376 (Q): CB 30.733 30.733 30.766 -0.033 RESID 376 (Q): H 8.381 8.381 8.438 -0.057 RESID 377 (F): N 124.095 124.095 124.252 -0.157 RESID 377 (F): HA 4.472 4.472 4.700 -0.228 RESID 377 (F): C 174.760 174.760 174.823 -0.063 RESID 377 (F): CA 56.009 56.009 58.075 -2.066 RESID 377 (F): CB 41.519 41.519 42.693 -1.174 RESID 377 (F): H 8.974 8.974 9.405 -0.431 RESID 378 (Q): N 126.108 126.108 122.956 3.152 RESID 378 (Q): HA 3.505 3.505 4.042 -0.537 RESID 378 (Q): C 176.162 176.162 176.118 0.044 RESID 378 (Q): CA 56.570 56.570 56.596 -0.026 RESID 378 (Q): CB 26.070 26.070 26.854 -0.784 RESID 378 (Q): H 9.139 9.139 9.385 -0.246 RESID 379 (G): N 103.132 103.132 101.159 1.973 RESID 379 (G): C 173.587 173.587 173.984 -0.397 RESID 379 (G): CA 45.382 45.382 45.078 0.304 RESID 379 (G): H 8.580 8.580 8.484 0.096 RESID 380 (K): N 119.783 119.783 119.317 0.466 RESID 380 (K): HA 4.697 4.697 4.767 -0.070 RESID 380 (K): C 174.500 174.500 174.704 -0.204 RESID 380 (K): CA 54.019 54.019 54.307 -0.288 RESID 380 (K): CB 35.919 35.919 35.811 0.108 RESID 380 (K): H 7.457 7.457 7.659 -0.202 RESID 381 (V): N 121.517 121.517 120.949 0.568 RESID 381 (V): HA 4.294 4.294 4.809 -0.515 RESID 381 (V): C 176.729 176.729 175.863 0.866 RESID 381 (V): CA 63.176 63.176 61.502 1.674 RESID 381 (V): CB 32.073 32.073 32.441 -0.368 RESID 381 (V): H 8.256 8.256 8.352 -0.096 RESID 382 (I): N 124.746 124.746 125.801 -1.055 RESID 382 (I): HA 4.533 4.533 4.635 -0.102 RESID 382 (I): C 173.501 173.501 174.327 -0.826 RESID 382 (I): CA 59.249 59.249 59.844 -0.595 RESID 382 (I): CB 41.995 41.995 39.958 2.037 RESID 382 (I): H 8.788 8.788 9.043 -0.255 RESID 383 (R): N 119.723 119.723 122.975 -3.252 RESID 383 (R): HA 4.608 4.608 4.937 -0.329 RESID 383 (R): C 173.979 173.979 174.595 -0.616 RESID 383 (R): CA 53.178 53.178 53.772 -0.594 RESID 383 (R): CB 31.724 31.724 32.899 -1.175 RESID 383 (R): H 8.500 8.500 8.384 0.116 RESID 384 (S): N 110.386 110.386 114.458 -4.072 RESID 384 (S): HA 5.685 5.685 4.934 0.751 RESID 384 (S): C 174.791 174.791 173.242 1.549 RESID 384 (S): CA 54.419 54.419 56.697 -2.279 RESID 384 (S): CB 67.147 67.147 65.576 1.571 RESID 384 (S): H 7.700 7.700 8.429 -0.729 RESID 385 (G): N 106.738 106.738 107.850 -1.112 RESID 385 (G): C 171.619 171.619 172.400 -0.781 RESID 385 (G): CA 45.904 45.904 46.023 -0.119 RESID 385 (G): H 8.360 8.360 8.391 -0.031 RESID 386 (T): N 111.493 111.493 111.421 0.072 RESID 386 (T): HA 4.604 4.604 4.753 -0.149 RESID 386 (T): C 175.600 175.600 176.109 -0.509 RESID 386 (T): CA 60.901 60.901 60.739 0.162 RESID 386 (T): CB 71.709 71.709 71.290 0.419 RESID 386 (T): H 9.274 9.274 8.161 1.113 RESID 387 (I): N 121.293 121.293 118.004 3.289 RESID 387 (I): HA 3.881 3.881 3.982 -0.101 RESID 387 (I): C 178.109 178.109 176.871 1.238 RESID 387 (I): CA 65.826 65.826 63.412 2.414 RESID 387 (I): CB 37.717 37.717 37.731 -0.014 RESID 387 (I): H 9.339 9.339 8.229 1.110 RESID 388 (N): N 117.358 117.358 118.537 -1.179 RESID 388 (N): HA 4.224 4.224 4.417 -0.193 RESID 388 (N): C 178.040 178.040 176.742 1.298 RESID 388 (N): CA 56.205 56.205 56.119 0.086 RESID 388 (N): CB 37.719 37.719 38.679 -0.960 RESID 388 (N): H 8.162 8.162 7.990 0.172 RESID 389 (D): N 121.336 121.336 120.449 0.887 RESID 389 (D): HA 4.236 4.236 4.109 0.127 RESID 389 (D): C 177.813 177.813 177.556 0.257 RESID 389 (D): CA 57.639 57.639 56.372 1.267 RESID 389 (D): CB 40.497 40.497 40.513 -0.015 RESID 389 (D): H 7.865 7.865 8.342 -0.477 RESID 390 (M): N 122.932 122.932 116.501 6.431 RESID 390 (M): HA 4.499 4.499 4.396 0.103 RESID 390 (M): C 178.081 178.081 177.791 0.290 RESID 390 (M): CA 58.402 58.402 58.994 -0.592 RESID 390 (M): CB 32.263 32.263 32.649 -0.386 RESID 390 (M): H 7.874 7.874 7.504 0.370 RESID 391 (K): N 118.764 118.764 120.454 -1.690 RESID 391 (K): HA 3.484 3.484 4.269 -0.785 RESID 391 (K): C 178.102 178.102 179.496 -1.394 RESID 391 (K): CA 60.070 60.070 58.780 1.290 RESID 391 (K): CB 32.468 32.468 31.585 0.883 RESID 391 (K): H 7.994 7.994 7.501 0.493 RESID 392 (R): N 118.974 118.974 120.022 -1.048 RESID 392 (R): HA 3.971 3.971 4.067 -0.096 RESID 392 (R): C 178.433 178.433 178.773 -0.340 RESID 392 (R): CA 59.485 59.485 58.696 0.789 RESID 392 (R): CB 30.282 30.282 29.609 0.673 RESID 392 (R): H 8.088 8.088 7.903 0.185 RESID 393 (Y): N 119.904 119.904 119.200 0.704 RESID 393 (Y): HA 4.017 4.017 4.040 -0.023 RESID 393 (Y): C 177.819 177.819 178.349 -0.530 RESID 393 (Y): CA 61.926 61.926 58.926 3.000 RESID 393 (Y): CB 39.373 39.373 36.748 2.625 RESID 393 (Y): H 8.058 8.058 7.711 0.347 RESID 394 (Y): N 119.418 119.418 120.883 -1.465 RESID 394 (Y): HA 4.167 4.167 4.355 -0.188 RESID 394 (Y): C 177.920 177.920 177.121 0.799 RESID 394 (Y): CA 61.764 61.764 60.630 1.134 RESID 394 (Y): CB 39.162 39.162 38.379 0.783 RESID 394 (Y): H 7.846 7.846 8.687 -0.841 RESID 395 (N): N 117.373 117.373 118.017 -0.644 RESID 395 (N): HA 4.414 4.414 3.932 0.482 RESID 395 (N): C 176.906 176.906 177.423 -0.517 RESID 395 (N): CA 55.691 55.691 56.516 -0.825 RESID 395 (N): CB 38.472 38.472 38.079 0.393 RESID 395 (N): H 8.499 8.499 8.139 0.360 RESID 396 (N): N 118.101 118.101 118.514 -0.413 RESID 396 (N): HA 4.531 4.531 4.444 0.087 RESID 396 (N): C 176.450 176.450 176.702 -0.252 RESID 396 (N): CA 54.775 54.775 56.093 -1.318 RESID 396 (N): CB 38.543 38.543 38.368 0.175 RESID 396 (N): H 8.081 8.081 8.165 -0.084 RESID 397 (Q): N 118.903 118.903 118.861 0.042 RESID 397 (Q): HA 3.977 3.977 4.253 -0.276 RESID 397 (Q): C 176.907 176.907 177.639 -0.732 RESID 397 (Q): CA 56.815 56.815 57.851 -1.036 RESID 397 (Q): CB 28.610 28.610 28.940 -0.330 RESID 397 (Q): H 7.772 7.772 7.615 0.157 RESID 398 (Q): N 118.101 118.101 117.300 0.801 RESID 398 (Q): HA 3.920 3.920 4.133 -0.213 RESID 398 (Q): C 176.321 176.321 176.736 -0.415 RESID 398 (Q): CA 56.554 56.554 57.154 -0.600 RESID 398 (Q): CB 28.650 28.650 28.942 -0.292 RESID 398 (Q): H 7.854 7.854 8.191 -0.337 N HA C CA CB H RESID 294 (E): 0.356 -0.054 -1.472 -1.188 -0.008 -0.226 RESID 295 (R): 3.198 0.073 -0.640 -1.334 0.564 -0.354 RESID 296 (N): 1.128 -0.026 -0.944 -1.157 0.093 0.436 RESID 297 (E): 3.248 0.032 -0.815 -0.060 -0.048 0.372 RESID 298 (V): -0.767 -0.167 -0.527 0.451 0.704 -0.481 RESID 299 (K): -2.523 -0.279 0.588 0.192 -0.040 -0.134 RESID 300 (R): -0.145 -0.146 0.464 0.182 0.018 -0.161 RESID 301 (L): 2.494 -0.260 0.932 1.595 -0.197 0.204 RESID 302 (L): -2.280 -0.116 -0.904 0.387 -0.947 0.675 RESID 303 (A): -0.267 0.107 -0.078 -0.575 0.086 -0.478 RESID 304 (S): 0.139 -0.054 0.635 -0.327 0.190 -0.459 RESID 305 (R): -0.267 0.239 -0.692 -1.645 -0.283 0.260 RESID 306 (N): 1.551 0.118 -0.934 -1.031 -0.059 0.045 RESID 307 (S): -0.584 -0.245 1.022 1.430 -0.221 -0.282 RESID 308 (K): -1.117 -0.307 1.261 -0.149 -0.835 0.134 RESID 309 (E): -1.119 0.110 -0.060 -0.925 0.352 -0.036 RESID 310 (L): 1.072 0.049 1.153 -0.366 -0.172 0.214 RESID 311 (E): -0.208 0.108 -1.396 0.155 -0.090 0.333 RESID 312 (T): -11.510 -0.259 -1.028 -2.339 1.654 -0.493 RESID 313 (L): 3.966 0.381 1.378 -1.363 0.938 0.263 RESID 314 (I): 0.761 0.013 0.122 -0.296 0.377 0.223 RESID 315 (C): -2.590 0.744 -0.874 -0.460 3.155 0.135 RESID 316 (L): -7.931 0.182 0.378 -1.813 2.310 -0.407 RESID 317 (F): -10.011 -1.086 ----- 1.410 -2.436 -0.983 RESID 318 (P): ----- 0.678 0.294 -0.592 2.355 ----- RESID 319 (L): -0.995 0.246 0.272 -0.369 5.307 0.459 RESID 320 (S): -0.950 -0.102 -0.489 0.135 -0.678 0.680 RESID 321 (D): 1.247 -0.044 0.819 -0.233 -0.643 -0.079 RESID 322 (K): 1.695 -0.149 1.394 0.451 -1.484 0.296 RESID 323 (V): -0.100 -0.308 -1.379 2.711 0.010 -0.277 RESID 324 (S): -2.869 0.269 ----- -0.875 -0.069 -1.084 RESID 325 (P): ----- -0.047 -0.479 0.094 0.153 ----- RESID 326 (S): -2.748 -0.063 0.233 0.296 -0.437 0.023 RESID 327 (L): 2.262 0.338 1.524 0.383 1.320 -0.364 RESID 328 (I): -0.107 -0.036 -0.953 -0.534 -0.430 -0.073 RESID 329 (C): 2.484 -0.198 -0.629 -0.574 -1.019 0.914 RESID 330 (Q): -1.117 0.140 -1.151 0.940 0.566 0.238 RESID 331 (F): 0.840 0.512 -0.070 -0.658 0.658 -0.216 RESID 332 (L): -1.084 -0.280 -0.411 -0.701 -1.026 0.587 RESID 333 (Q): -1.094 0.356 -0.138 0.460 2.411 -0.119 RESID 334 (E): -2.478 -0.029 -0.546 -0.206 0.743 0.738 RESID 335 (E): -2.412 0.077 -1.578 -0.065 -1.499 0.149 RESID 336 (I): -0.935 -0.262 -0.452 -3.164 -2.397 -0.880 RESID 337 (H): -3.721 0.244 0.860 -0.315 -3.157 -1.014 RESID 338 (I): -1.847 0.410 -0.437 -1.466 1.212 0.532 RESID 339 (N): -0.192 -0.074 0.947 1.157 -0.883 1.194 RESID 340 (E): 6.346 -0.360 1.094 1.287 -0.597 0.101 RESID 341 (K): -1.660 -0.152 0.068 -0.361 -0.454 0.519 RESID 342 (D): -0.965 -0.196 0.055 0.351 0.447 -0.394 RESID 343 (I): 1.316 -0.563 -0.504 2.410 1.205 0.112 RESID 344 (R): -2.243 0.091 0.265 -0.541 -0.576 0.019 RESID 345 (K): -0.174 0.040 -0.748 -0.090 0.585 -0.001 RESID 346 (I): -1.139 -0.522 0.496 2.012 0.271 -0.097 RESID 347 (L): -2.120 0.030 0.599 -1.016 -0.530 0.735 RESID 348 (L): 0.291 -0.162 -0.337 1.556 0.172 -0.191 RESID 349 (V): -2.885 -0.027 0.900 -1.375 0.759 -0.040 RESID 350 (S): 3.928 -0.607 3.771 2.777 -1.280 0.449 RESID 351 (D): -0.369 -0.351 0.808 2.595 0.040 1.084 RESID 352 (F): -3.057 -0.233 -0.272 0.820 2.516 -0.356 RESID 353 (N): -3.948 0.343 -0.136 0.262 0.856 -0.597 RESID 354 (G): -3.414 ----- 1.631 1.018 ----- -0.701 RESID 355 (A): -1.369 0.002 -0.613 0.981 1.006 0.333 RESID 356 (I): -5.448 -0.081 0.236 -0.173 2.204 1.170 RESID 357 (I): -2.437 -0.158 -0.297 -0.441 -3.063 0.468 RESID 358 (I): -3.591 -0.432 0.846 0.938 -0.070 0.719 RESID 359 (F): -0.279 0.350 -1.670 -0.963 2.193 0.545 RESID 360 (R): -2.518 -0.174 -0.176 1.156 -0.390 -0.343 RESID 361 (D): -0.480 0.117 -0.430 0.271 0.251 0.080 RESID 362 (S): -0.825 0.050 0.472 -0.580 -0.333 0.235 RESID 363 (K): 4.362 0.062 0.674 0.423 -0.679 0.575 RESID 364 (F): 4.238 -0.263 1.624 1.433 0.796 0.692 RESID 365 (A): -2.740 -0.318 -1.072 0.190 0.213 -0.341 RESID 366 (A): -2.339 0.039 1.752 0.275 -0.431 0.059 RESID 367 (K): -1.375 0.037 0.631 -0.251 -0.282 -0.401 RESID 368 (M): -1.416 0.357 0.546 -0.871 0.726 0.023 RESID 369 (L): -1.733 -0.383 0.171 1.095 0.405 0.373 RESID 370 (M): -1.527 0.121 -0.088 0.004 0.254 -0.762 RESID 371 (I): 1.979 0.035 -0.429 0.450 0.522 0.011 RESID 372 (L): -4.152 -0.159 1.129 -0.861 -0.594 -0.358 RESID 373 (N): 0.831 -0.263 -0.388 0.472 -0.505 -0.828 RESID 374 (G): 11.160 ----- 0.108 -0.018 ----- 0.898 RESID 375 (S): 1.066 -0.302 -2.006 1.735 -0.821 -0.259 RESID 376 (Q): -1.693 -0.247 0.052 -0.241 -0.033 -0.057 RESID 377 (F): -0.157 -0.228 -0.063 -2.066 -1.174 -0.431 RESID 378 (Q): 3.152 -0.537 0.044 -0.026 -0.784 -0.246 RESID 379 (G): 1.973 ----- -0.397 0.304 ----- 0.096 RESID 380 (K): 0.466 -0.070 -0.204 -0.288 0.108 -0.202 RESID 381 (V): 0.568 -0.515 0.866 1.674 -0.368 -0.096 RESID 382 (I): -1.055 -0.102 -0.826 -0.595 2.037 -0.255 RESID 383 (R): -3.252 -0.329 -0.616 -0.594 -1.175 0.116 RESID 384 (S): -4.072 0.751 1.549 -2.279 1.571 -0.729 RESID 385 (G): -1.112 ----- -0.781 -0.119 ----- -0.031 RESID 386 (T): 0.072 -0.149 -0.509 0.162 0.419 1.113 RESID 387 (I): 3.289 -0.101 1.238 2.414 -0.014 1.110 RESID 388 (N): -1.179 -0.193 1.298 0.086 -0.960 0.172 RESID 389 (D): 0.887 0.127 0.257 1.267 -0.015 -0.477 RESID 390 (M): 6.431 0.103 0.290 -0.592 -0.386 0.370 RESID 391 (K): -1.690 -0.785 -1.394 1.290 0.883 0.493 RESID 392 (R): -1.048 -0.096 -0.340 0.789 0.673 0.185 RESID 393 (Y): 0.704 -0.023 -0.530 3.000 2.625 0.347 RESID 394 (Y): -1.465 -0.188 0.799 1.134 0.783 -0.841 RESID 395 (N): -0.644 0.482 -0.517 -0.825 0.393 0.360 RESID 396 (N): -0.413 0.087 -0.252 -1.318 0.175 -0.084 RESID 397 (Q): 0.042 -0.276 -0.732 -1.036 -0.330 0.157 RESID 398 (Q): 0.801 -0.213 -0.415 -0.600 -0.292 -0.337 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 104 Average Difference: 0.479 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 110 Average Difference: 0.047 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 104 Average Difference: -0.031 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 106 Average Difference: -0.064 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 102 Average Difference: -0.144 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 104 Average Difference: -0.045 +/- 0.499 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 125.420 -0.338 RESID 293 (L): HA 4.292 4.292 4.444 -0.152 RESID 293 (L): C 177.442 177.442 177.502 -0.060 RESID 293 (L): CA 55.523 55.523 55.001 0.522 RESID 293 (L): CB 42.516 42.516 42.377 0.139 RESID 293 (L): H 8.321 8.321 8.182 0.139 RESID 294 (E): N 122.906 122.906 127.798 -4.892 RESID 294 (E): HA 4.069 4.069 3.838 0.231 RESID 294 (E): C 177.158 177.158 178.275 -1.117 RESID 294 (E): CA 58.307 58.307 59.750 -1.443 RESID 294 (E): CB 29.676 29.676 29.201 0.475 RESID 294 (E): H 8.521 8.521 8.983 -0.462 RESID 295 (R): N 120.270 120.270 118.251 2.019 RESID 295 (R): HA 4.131 4.131 4.041 0.090 RESID 295 (R): C 177.768 177.768 178.903 -1.135 RESID 295 (R): CA 58.082 58.082 59.809 -1.727 RESID 295 (R): CB 30.192 30.192 29.927 0.265 RESID 295 (R): H 8.327 8.327 8.560 -0.233 RESID 296 (N): N 118.639 118.639 118.295 0.344 RESID 296 (N): HA 4.554 4.554 4.563 -0.009 RESID 296 (N): C 176.830 176.830 177.290 -0.460 RESID 296 (N): CA 54.901 54.901 55.972 -1.071 RESID 296 (N): CB 38.115 38.115 38.432 -0.317 RESID 296 (N): H 8.257 8.257 7.904 0.353 RESID 297 (E): N 123.935 123.935 120.510 3.425 RESID 297 (E): HA 4.266 4.266 4.038 0.228 RESID 297 (E): C 178.102 178.102 179.066 -0.964 RESID 297 (E): CA 58.897 58.897 59.827 -0.930 RESID 297 (E): CB 29.814 29.814 29.595 0.219 RESID 297 (E): H 8.185 8.185 8.322 -0.137 RESID 298 (V): N 118.916 118.916 120.176 -1.260 RESID 298 (V): HA 3.399 3.399 3.684 -0.285 RESID 298 (V): C 177.131 177.131 177.986 -0.855 RESID 298 (V): CA 67.619 67.619 66.618 1.001 RESID 298 (V): CB 32.041 32.041 31.338 0.703 RESID 298 (V): H 8.095 8.095 8.607 -0.512 RESID 299 (K): N 117.791 117.791 120.089 -2.298 RESID 299 (K): HA 3.804 3.804 4.108 -0.304 RESID 299 (K): C 179.259 179.259 178.779 0.480 RESID 299 (K): CA 59.806 59.806 58.991 0.815 RESID 299 (K): CB 32.290 32.290 32.160 0.130 RESID 299 (K): H 7.771 7.771 7.735 0.036 RESID 300 (R): N 119.032 119.032 119.750 -0.718 RESID 300 (R): HA 3.934 3.934 4.092 -0.158 RESID 300 (R): C 179.680 179.680 178.923 0.757 RESID 300 (R): CA 59.444 59.444 58.924 0.520 RESID 300 (R): CB 30.190 30.190 29.925 0.265 RESID 300 (R): H 7.834 7.834 8.262 -0.428 RESID 301 (L): N 120.881 120.881 119.843 1.038 RESID 301 (L): HA 3.890 3.890 4.241 -0.351 RESID 301 (L): C 178.937 178.937 178.890 0.047 RESID 301 (L): CA 58.067 58.067 56.910 1.157 RESID 301 (L): CB 42.051 42.051 41.973 0.078 RESID 301 (L): H 8.147 8.147 7.978 0.169 RESID 302 (L): N 116.294 116.294 118.899 -2.605 RESID 302 (L): HA 3.874 3.874 4.062 -0.188 RESID 302 (L): C 177.360 177.360 178.646 -1.286 RESID 302 (L): CA 57.498 57.498 57.783 -0.285 RESID 302 (L): CB 41.506 41.506 42.105 -0.599 RESID 302 (L): H 8.331 8.331 7.724 0.607 RESID 303 (A): N 117.998 117.998 118.983 -0.985 RESID 303 (A): HA 4.480 4.480 4.390 0.090 RESID 303 (A): C 177.554 177.554 177.804 -0.250 RESID 303 (A): CA 51.290 51.290 52.258 -0.968 RESID 303 (A): CB 19.810 19.810 19.944 -0.134 RESID 303 (A): H 7.109 7.109 7.696 -0.587 RESID 304 (S): N 114.833 114.833 115.108 -0.275 RESID 304 (S): HA 4.175 4.175 4.268 -0.093 RESID 304 (S): C 175.762 175.762 174.490 1.272 RESID 304 (S): CA 59.344 59.344 59.842 -0.498 RESID 304 (S): CB 63.704 63.704 63.518 0.186 RESID 304 (S): H 7.265 7.265 7.667 -0.402 RESID 305 (R): N 125.370 125.370 125.661 -0.291 RESID 305 (R): HA 4.555 4.555 4.262 0.293 RESID 305 (R): C 175.442 175.442 175.997 -0.555 RESID 305 (R): CA 54.847 54.847 57.052 -2.205 RESID 305 (R): CB 30.415 30.415 30.844 -0.429 RESID 305 (R): H 8.872 8.872 8.390 0.482 RESID 306 (N): N 120.536 120.536 118.382 2.154 RESID 306 (N): HA 4.774 4.774 4.653 0.121 RESID 306 (N): C 175.146 175.146 175.930 -0.784 RESID 306 (N): CA 52.434 52.434 53.319 -0.885 RESID 306 (N): CB 38.294 38.294 37.925 0.369 RESID 306 (N): H 8.367 8.367 8.250 0.117 RESID 307 (S): N 121.694 121.694 122.029 -0.335 RESID 307 (S): HA 4.090 4.090 4.356 -0.266 RESID 307 (S): C 175.970 175.970 174.846 1.124 RESID 307 (S): CA 61.484 61.484 59.490 1.994 RESID 307 (S): CB 62.850 62.850 62.932 -0.082 RESID 307 (S): H 8.656 8.656 8.750 -0.094 RESID 308 (K): N 120.961 120.961 120.681 0.280 RESID 308 (K): HA 4.115 4.115 4.413 -0.298 RESID 308 (K): C 178.999 178.999 177.583 1.416 RESID 308 (K): CA 58.606 58.606 58.191 0.415 RESID 308 (K): CB 31.614 31.614 32.915 -1.301 RESID 308 (K): H 8.060 8.060 8.510 -0.450 RESID 309 (E): N 118.377 118.377 120.958 -2.581 RESID 309 (E): HA 4.198 4.198 4.107 0.091 RESID 309 (E): C 178.136 178.136 178.394 -0.258 RESID 309 (E): CA 57.939 57.939 59.522 -1.583 RESID 309 (E): CB 30.115 30.115 29.533 0.582 RESID 309 (E): H 7.520 7.520 7.656 -0.136 RESID 310 (L): N 118.101 118.101 117.005 1.096 RESID 310 (L): HA 4.168 4.168 4.132 0.036 RESID 310 (L): C 179.112 179.112 178.044 1.068 RESID 310 (L): CA 56.583 56.583 56.269 0.314 RESID 310 (L): CB 41.611 41.611 41.334 0.277 RESID 310 (L): H 7.741 7.741 7.461 0.280 RESID 311 (E): N 116.130 116.130 118.929 -2.799 RESID 311 (E): HA 4.342 4.342 4.110 0.232 RESID 311 (E): C 176.928 176.928 178.599 -1.671 RESID 311 (E): CA 58.216 58.216 58.565 -0.349 RESID 311 (E): CB 29.608 29.608 29.772 -0.164 RESID 311 (E): H 7.747 7.747 7.932 -0.185 RESID 312 (T): N 106.131 106.131 117.435 -11.304 RESID 312 (T): HA 4.182 4.182 4.181 0.001 RESID 312 (T): C 172.032 172.032 176.060 -4.028 RESID 312 (T): CA 61.539 61.539 65.576 -4.037 RESID 312 (T): CB 69.426 69.426 69.137 0.289 RESID 312 (T): H 7.446 7.446 7.842 -0.396 RESID 313 (L): N 120.178 120.178 118.207 1.971 RESID 313 (L): HA 5.869 5.869 4.983 0.886 RESID 313 (L): C 175.604 175.604 175.178 0.426 RESID 313 (L): CA 52.838 52.838 54.244 -1.406 RESID 313 (L): CB 46.851 46.851 44.804 2.047 RESID 313 (L): H 7.538 7.538 7.917 -0.379 RESID 314 (I): N 113.990 113.990 109.896 4.094 RESID 314 (I): HA 4.717 4.717 4.586 0.131 RESID 314 (I): C 173.530 173.530 173.714 -0.184 RESID 314 (I): CA 59.368 59.368 59.549 -0.181 RESID 314 (I): CB 42.319 42.319 41.359 0.960 RESID 314 (I): H 8.904 8.904 8.312 0.592 RESID 315 (C): N 117.755 117.755 119.411 -1.656 RESID 315 (C): HA 5.914 5.914 5.231 0.683 RESID 315 (C): C 174.153 174.153 174.590 -0.437 RESID 315 (C): CA 57.187 57.187 57.577 -0.390 RESID 315 (C): CB 31.754 31.754 29.340 2.414 RESID 315 (C): H 9.021 9.021 8.982 0.039 RESID 316 (L): N 119.952 119.952 125.198 -5.246 RESID 316 (L): HA 5.363 5.363 4.728 0.635 RESID 316 (L): C 176.015 176.015 175.536 0.479 RESID 316 (L): CA 53.072 53.072 54.939 -1.867 RESID 316 (L): CB 45.891 45.891 42.185 3.706 RESID 316 (L): H 8.778 8.778 9.069 -0.291 RESID 317 (F): N 116.116 116.116 124.584 -8.468 RESID 317 (F): HA 4.158 4.158 5.288 -1.130 RESID 317 (F): CA 55.594 55.594 54.530 1.064 RESID 317 (F): CB 37.765 37.765 41.163 -3.398 RESID 317 (F): H 7.827 7.827 8.944 -1.117 RESID 318 (P): HA 5.322 5.322 4.734 0.588 RESID 318 (P): C 175.163 175.163 175.183 -0.020 RESID 318 (P): CA 61.657 61.657 62.423 -0.766 RESID 318 (P): CB 34.356 34.356 30.954 3.402 RESID 319 (L): N 120.206 120.206 116.165 4.041 RESID 319 (L): HA 4.674 4.674 4.705 -0.031 RESID 319 (L): C 176.806 176.806 175.363 1.443 RESID 319 (L): CA 52.817 52.817 53.717 -0.900 RESID 319 (L): CB 45.029 45.029 44.319 0.710 RESID 319 (L): H 8.365 8.365 7.622 0.743 RESID 320 (S): N 117.220 117.220 116.377 0.843 RESID 320 (S): HA 4.475 4.475 4.532 -0.057 RESID 320 (S): C 174.677 174.677 175.014 -0.337 RESID 320 (S): CA 57.768 57.768 58.268 -0.500 RESID 320 (S): CB 64.118 64.118 64.008 0.110 RESID 320 (S): H 8.652 8.652 8.611 0.041 RESID 321 (D): N 121.514 121.514 119.520 1.994 RESID 321 (D): HA 4.471 4.471 4.608 -0.137 RESID 321 (D): C 176.811 176.811 176.302 0.509 RESID 321 (D): CA 55.388 55.388 55.190 0.198 RESID 321 (D): CB 40.060 40.060 40.955 -0.895 RESID 321 (D): H 8.587 8.587 8.637 -0.050 RESID 322 (K): N 117.990 117.990 119.794 -1.804 RESID 322 (K): HA 4.331 4.331 4.456 -0.125 RESID 322 (K): C 176.804 176.804 175.213 1.591 RESID 322 (K): CA 55.545 55.545 55.604 -0.059 RESID 322 (K): CB 31.942 31.942 33.075 -1.133 RESID 322 (K): H 8.053 8.053 8.134 -0.081 RESID 323 (V): N 119.570 119.570 115.508 4.062 RESID 323 (V): HA 3.922 3.922 4.246 -0.324 RESID 323 (V): C 173.362 173.362 175.000 -1.638 RESID 323 (V): CA 63.294 63.294 59.993 3.301 RESID 323 (V): CB 32.410 32.410 33.606 -1.196 RESID 323 (V): H 7.333 7.333 7.555 -0.222 RESID 324 (S): N 118.908 118.908 116.339 2.569 RESID 324 (S): HA 5.104 5.104 4.759 0.345 RESID 324 (S): CA 55.114 55.114 56.040 -0.926 RESID 324 (S): CB 64.522 64.522 65.291 -0.769 RESID 324 (S): H 7.099 7.099 7.908 -0.809 RESID 325 (P): HA 4.038 4.038 4.119 -0.081 RESID 325 (P): C 178.107 178.107 178.249 -0.142 RESID 325 (P): CA 66.275 66.275 65.662 0.613 RESID 325 (P): CB 31.873 31.873 31.848 0.025 RESID 326 (S): N 111.480 111.480 113.134 -1.654 RESID 326 (S): HA 4.179 4.179 4.274 -0.095 RESID 326 (S): C 176.897 176.897 176.835 0.062 RESID 326 (S): CA 61.731 61.731 61.456 0.275 RESID 326 (S): CB 62.211 62.211 62.465 -0.254 RESID 326 (S): H 8.172 8.172 8.503 -0.331 RESID 327 (L): N 123.898 123.898 123.181 0.717 RESID 327 (L): HA 4.311 4.311 4.056 0.255 RESID 327 (L): C 180.292 180.292 179.060 1.232 RESID 327 (L): CA 57.921 57.921 57.555 0.366 RESID 327 (L): CB 42.694 42.694 41.519 1.175 RESID 327 (L): H 7.751 7.751 7.350 0.401 RESID 328 (I): N 119.411 119.411 119.816 -0.405 RESID 328 (I): HA 3.627 3.627 3.748 -0.121 RESID 328 (I): C 176.884 176.884 178.118 -1.234 RESID 328 (I): CA 65.153 65.153 66.021 -0.868 RESID 328 (I): CB 37.446 37.446 37.974 -0.528 RESID 328 (I): H 7.636 7.636 7.606 0.030 RESID 329 (C): N 120.430 120.430 118.016 2.414 RESID 329 (C): HA 3.743 3.743 3.911 -0.168 RESID 329 (C): C 176.205 176.205 177.090 -0.885 RESID 329 (C): CA 63.564 63.564 63.569 -0.005 RESID 329 (C): CB 26.285 26.285 26.883 -0.598 RESID 329 (C): H 8.640 8.640 7.590 1.050 RESID 330 (Q): N 118.263 118.263 119.226 -0.963 RESID 330 (Q): HA 4.099 4.099 3.961 0.138 RESID 330 (Q): C 177.445 177.445 178.592 -1.147 RESID 330 (Q): CA 59.496 59.496 58.697 0.799 RESID 330 (Q): CB 28.469 28.469 28.055 0.414 RESID 330 (Q): H 8.213 8.213 8.138 0.075 RESID 331 (F): N 121.411 121.411 120.388 1.023 RESID 331 (F): HA 4.661 4.661 4.230 0.431 RESID 331 (F): C 177.475 177.475 177.357 0.118 RESID 331 (F): CA 60.181 60.181 60.788 -0.607 RESID 331 (F): CB 39.561 39.561 38.937 0.624 RESID 331 (F): H 7.806 7.806 8.070 -0.264 RESID 332 (L): N 119.016 119.016 119.993 -0.977 RESID 332 (L): HA 3.508 3.508 3.499 0.009 RESID 332 (L): C 178.495 178.495 178.935 -0.440 RESID 332 (L): CA 57.545 57.545 57.593 -0.048 RESID 332 (L): CB 40.880 40.880 41.492 -0.612 RESID 332 (L): H 8.436 8.436 7.890 0.546 RESID 333 (Q): N 116.210 116.210 117.802 -1.592 RESID 333 (Q): HA 4.590 4.590 4.079 0.511 RESID 333 (Q): C 178.499 178.499 178.708 -0.209 RESID 333 (Q): CA 58.875 58.875 58.756 0.119 RESID 333 (Q): CB 30.846 30.846 28.419 2.427 RESID 333 (Q): H 8.236 8.236 8.552 -0.316 RESID 334 (E): N 117.050 117.050 119.243 -2.193 RESID 334 (E): HA 4.116 4.116 4.093 0.023 RESID 334 (E): C 177.407 177.407 178.051 -0.644 RESID 334 (E): CA 58.756 58.756 59.051 -0.295 RESID 334 (E): CB 30.518 30.518 29.748 0.770 RESID 334 (E): H 8.926 8.926 8.155 0.771 RESID 335 (E): N 114.950 114.950 117.258 -2.308 RESID 335 (E): HA 4.354 4.354 4.268 0.086 RESID 335 (E): C 176.873 176.873 178.571 -1.698 RESID 335 (E): CA 57.018 57.018 57.060 -0.042 RESID 335 (E): CB 29.537 29.537 31.006 -1.469 RESID 335 (E): H 8.054 8.054 7.562 0.492 RESID 336 (I): N 115.649 115.649 117.456 -1.807 RESID 336 (I): HA 3.895 3.895 4.043 -0.148 RESID 336 (I): C 175.873 175.873 176.001 -0.128 RESID 336 (I): CA 58.097 58.097 61.083 -2.986 RESID 336 (I): CB 35.077 35.077 37.547 -2.470 RESID 336 (I): H 6.749 6.749 7.877 -1.128 RESID 337 (H): N 111.685 111.685 115.056 -3.371 RESID 337 (H): HA 4.520 4.520 4.299 0.221 RESID 337 (H): C 174.787 174.787 173.965 0.822 RESID 337 (H): CA 56.387 56.387 56.830 -0.443 RESID 337 (H): CB 24.947 24.947 27.708 -2.761 RESID 337 (H): H 6.652 6.652 7.623 -0.971 RESID 338 (I): N 118.069 118.069 118.457 -0.388 RESID 338 (I): HA 4.433 4.433 4.006 0.427 RESID 338 (I): C 175.031 175.031 175.142 -0.111 RESID 338 (I): CA 60.737 60.737 63.484 -2.748 RESID 338 (I): CB 38.861 38.861 38.358 0.503 RESID 338 (I): H 7.963 7.963 7.300 0.663 RESID 339 (N): N 123.991 123.991 125.151 -1.160 RESID 339 (N): HA 4.691 4.691 4.893 -0.202 RESID 339 (N): C 176.381 176.381 175.804 0.577 RESID 339 (N): CA 53.296 53.296 52.162 1.134 RESID 339 (N): CB 40.570 40.570 41.643 -1.073 RESID 339 (N): H 9.222 9.222 8.071 1.151 RESID 340 (E): N 125.549 125.549 119.609 5.940 RESID 340 (E): HA 3.792 3.792 4.090 -0.298 RESID 340 (E): C 177.988 177.988 176.592 1.396 RESID 340 (E): CA 59.807 59.807 59.162 0.645 RESID 340 (E): CB 29.143 29.143 29.686 -0.543 RESID 340 (E): H 8.971 8.971 8.913 0.058 RESID 341 (K): N 116.019 116.019 114.965 1.054 RESID 341 (K): HA 4.117 4.117 4.464 -0.347 RESID 341 (K): C 177.283 177.283 176.174 1.109 RESID 341 (K): CA 57.718 57.718 56.068 1.650 RESID 341 (K): CB 31.650 31.650 32.139 -0.489 RESID 341 (K): H 8.424 8.424 7.901 0.523 RESID 342 (D): N 117.576 117.576 119.475 -1.899 RESID 342 (D): HA 4.444 4.444 4.750 -0.306 RESID 342 (D): C 175.454 175.454 175.005 0.449 RESID 342 (D): CA 56.002 56.002 55.675 0.327 RESID 342 (D): CB 41.937 41.937 44.083 -2.146 RESID 342 (D): H 7.908 7.908 7.634 0.274 RESID 343 (I): N 120.515 120.515 120.446 0.069 RESID 343 (I): HA 3.875 3.875 4.094 -0.219 RESID 343 (I): C 174.966 174.966 175.218 -0.252 RESID 343 (I): CA 61.101 61.101 60.726 0.375 RESID 343 (I): CB 39.931 39.931 39.367 0.564 RESID 343 (I): H 7.480 7.480 8.217 -0.737 RESID 344 (R): N 125.353 125.353 126.511 -1.158 RESID 344 (R): HA 4.291 4.291 4.202 0.089 RESID 344 (R): C 176.642 176.642 175.953 0.689 RESID 344 (R): CA 57.550 57.550 57.803 -0.253 RESID 344 (R): CB 30.848 30.848 31.302 -0.454 RESID 344 (R): H 9.063 9.063 8.998 0.065 RESID 345 (K): N 116.212 116.212 114.237 1.975 RESID 345 (K): HA 4.417 4.417 4.403 0.014 RESID 345 (K): C 173.004 173.004 173.710 -0.706 RESID 345 (K): CA 55.873 55.873 55.906 -0.033 RESID 345 (K): CB 36.582 36.582 34.527 2.055 RESID 345 (K): H 7.569 7.569 7.524 0.045 RESID 346 (I): N 122.685 122.685 122.102 0.583 RESID 346 (I): HA 4.731 4.731 5.200 -0.469 RESID 346 (I): C 174.163 174.163 173.744 0.419 RESID 346 (I): CA 60.843 60.843 58.934 1.909 RESID 346 (I): CB 40.816 40.816 40.539 0.277 RESID 346 (I): H 8.229 8.229 8.342 -0.113 RESID 347 (L): N 126.095 126.095 126.924 -0.829 RESID 347 (L): HA 4.775 4.775 4.726 0.049 RESID 347 (L): C 175.764 175.764 174.723 1.041 RESID 347 (L): CA 52.746 52.746 53.673 -0.927 RESID 347 (L): CB 45.364 45.364 45.932 -0.568 RESID 347 (L): H 9.279 9.279 8.749 0.530 RESID 348 (L): N 122.946 122.946 122.495 0.451 RESID 348 (L): HA 4.338 4.338 4.410 -0.072 RESID 348 (L): C 176.476 176.476 176.751 -0.275 RESID 348 (L): CA 55.221 55.221 54.618 0.603 RESID 348 (L): CB 41.496 41.496 42.066 -0.570 RESID 348 (L): H 8.925 8.925 8.523 0.402 RESID 349 (V): N 123.378 123.378 127.603 -4.225 RESID 349 (V): HA 4.385 4.385 4.271 0.114 RESID 349 (V): C 176.335 176.335 175.672 0.663 RESID 349 (V): CA 59.595 59.595 62.099 -2.504 RESID 349 (V): CB 31.100 31.100 31.312 -0.212 RESID 349 (V): H 8.637 8.637 8.845 -0.208 RESID 350 (S): N 124.152 124.152 120.863 3.289 RESID 350 (S): HA 3.907 3.907 4.570 -0.663 RESID 350 (S): C 177.518 177.518 174.311 3.207 RESID 350 (S): CA 62.261 62.261 59.318 2.943 RESID 350 (S): CB 62.301 62.301 63.089 -0.788 RESID 350 (S): H 8.755 8.755 8.463 0.292 RESID 351 (D): N 119.224 119.224 120.447 -1.223 RESID 351 (D): HA 3.964 3.964 4.314 -0.350 RESID 351 (D): C 174.721 174.721 174.405 0.316 RESID 351 (D): CA 56.162 56.162 54.506 1.656 RESID 351 (D): CB 40.102 40.102 39.836 0.266 RESID 351 (D): H 9.011 9.011 8.400 0.611 RESID 352 (F): N 110.179 110.179 111.271 -1.092 RESID 352 (F): HA 3.983 3.983 3.983 0.000 RESID 352 (F): C 173.268 173.268 173.947 -0.679 RESID 352 (F): CA 56.221 56.221 57.268 -1.047 RESID 352 (F): CB 39.789 39.789 39.443 0.346 RESID 352 (F): H 6.702 6.702 7.182 -0.480 RESID 353 (N): N 114.980 114.980 117.129 -2.149 RESID 353 (N): HA 4.665 4.665 4.540 0.125 RESID 353 (N): C 174.360 174.360 173.438 0.922 RESID 353 (N): CA 54.158 54.158 53.432 0.726 RESID 353 (N): CB 37.889 37.889 37.396 0.493 RESID 353 (N): H 7.708 7.708 8.226 -0.518 RESID 354 (G): N 102.117 102.117 104.891 -2.774 RESID 354 (G): C 173.093 173.093 171.681 1.412 RESID 354 (G): CA 45.413 45.413 43.507 1.907 RESID 354 (G): H 7.722 7.722 8.330 -0.608 RESID 355 (A): N 120.262 120.262 121.487 -1.225 RESID 355 (A): HA 5.055 5.055 5.110 -0.055 RESID 355 (A): C 174.731 174.731 175.576 -0.845 RESID 355 (A): CA 51.429 51.429 50.747 0.682 RESID 355 (A): CB 22.924 22.924 21.542 1.382 RESID 355 (A): H 8.785 8.785 8.651 0.134 RESID 356 (I): N 121.244 121.244 126.390 -5.146 RESID 356 (I): HA 4.711 4.711 4.570 0.141 RESID 356 (I): C 174.154 174.154 174.604 -0.450 RESID 356 (I): CA 60.570 60.570 61.691 -1.121 RESID 356 (I): CB 41.943 41.943 39.268 2.675 RESID 356 (I): H 9.390 9.390 8.252 1.138 RESID 357 (I): N 127.255 127.255 128.018 -0.763 RESID 357 (I): HA 4.433 4.433 4.740 -0.307 RESID 357 (I): C 174.004 174.004 174.556 -0.552 RESID 357 (I): CA 59.826 59.826 60.291 -0.465 RESID 357 (I): CB 38.965 38.965 42.344 -3.379 RESID 357 (I): H 9.291 9.291 8.636 0.655 RESID 358 (I): N 124.623 124.623 127.806 -3.183 RESID 358 (I): HA 4.293 4.293 4.490 -0.197 RESID 358 (I): C 176.052 176.052 175.074 0.978 RESID 358 (I): CA 61.079 61.079 60.139 0.939 RESID 358 (I): CB 38.373 38.373 37.663 0.710 RESID 358 (I): H 8.681 8.681 8.085 0.596 RESID 359 (F): N 126.100 126.100 124.920 1.180 RESID 359 (F): HA 5.130 5.130 4.570 0.560 RESID 359 (F): C 175.355 175.355 176.877 -1.522 RESID 359 (F): CA 58.156 58.156 59.687 -1.531 RESID 359 (F): CB 41.592 41.592 39.297 2.295 RESID 359 (F): H 9.086 9.086 8.426 0.660 RESID 360 (R): N 115.935 115.935 118.044 -2.109 RESID 360 (R): HA 4.068 4.068 4.003 0.065 RESID 360 (R): C 175.099 175.099 175.755 -0.656 RESID 360 (R): CA 58.594 58.594 59.358 -0.763 RESID 360 (R): CB 30.664 30.664 30.647 0.017 RESID 360 (R): H 8.268 8.268 8.321 -0.053 RESID 361 (D): N 113.892 113.892 113.278 0.614 RESID 361 (D): HA 4.880 4.880 4.710 0.170 RESID 361 (D): C 176.087 176.087 176.107 -0.020 RESID 361 (D): CA 53.329 53.329 52.833 0.496 RESID 361 (D): CB 44.131 44.131 43.116 1.015 RESID 361 (D): H 7.673 7.673 7.643 0.030 RESID 362 (S): N 118.590 118.590 117.430 1.160 RESID 362 (S): HA 4.310 4.310 4.263 0.047 RESID 362 (S): C 176.600 176.600 176.376 0.224 RESID 362 (S): CA 60.739 60.739 61.706 -0.967 RESID 362 (S): CB 62.872 62.872 63.196 -0.324 RESID 362 (S): H 9.103 9.103 8.812 0.291 RESID 363 (K): N 125.872 125.872 120.897 4.975 RESID 363 (K): HA 4.134 4.134 4.009 0.125 RESID 363 (K): C 179.386 179.386 178.424 0.962 RESID 363 (K): CA 59.283 59.283 59.473 -0.190 RESID 363 (K): CB 31.491 31.491 32.320 -0.829 RESID 363 (K): H 8.332 8.332 8.453 -0.121 RESID 364 (F): N 123.145 123.145 119.843 3.302 RESID 364 (F): HA 3.968 3.968 4.152 -0.184 RESID 364 (F): C 177.819 177.819 176.633 1.186 RESID 364 (F): CA 61.588 61.588 60.887 0.701 RESID 364 (F): CB 39.963 39.963 39.188 0.775 RESID 364 (F): H 8.482 8.482 8.327 0.155 RESID 365 (A): N 119.451 119.451 121.909 -2.458 RESID 365 (A): HA 3.396 3.396 3.451 -0.055 RESID 365 (A): C 178.100 178.100 179.255 -1.155 RESID 365 (A): CA 55.584 55.584 55.083 0.501 RESID 365 (A): CB 18.265 18.265 18.063 0.202 RESID 365 (A): H 7.835 7.835 8.445 -0.610 RESID 366 (A): N 117.626 117.626 120.061 -2.435 RESID 366 (A): HA 4.033 4.033 4.038 -0.005 RESID 366 (A): C 180.569 180.569 179.320 1.249 RESID 366 (A): CA 54.996 54.996 54.868 0.127 RESID 366 (A): CB 18.040 18.040 18.154 -0.113 RESID 366 (A): H 7.680 7.680 8.082 -0.402 RESID 367 (K): N 118.273 118.273 120.271 -1.998 RESID 367 (K): HA 3.998 3.998 4.006 -0.008 RESID 367 (K): C 178.964 178.964 178.275 0.689 RESID 367 (K): CA 58.803 58.803 58.853 -0.050 RESID 367 (K): CB 32.106 32.106 32.262 -0.156 RESID 367 (K): H 7.302 7.302 7.822 -0.520 RESID 368 (M): N 117.578 117.578 118.966 -1.388 RESID 368 (M): HA 4.273 4.273 4.077 0.196 RESID 368 (M): C 178.167 178.167 177.924 0.243 RESID 368 (M): CA 55.734 55.734 57.471 -1.737 RESID 368 (M): CB 32.382 32.382 32.119 0.263 RESID 368 (M): H 7.785 7.785 7.675 0.110 RESID 369 (L): N 120.984 120.984 122.981 -1.997 RESID 369 (L): HA 3.786 3.786 4.024 -0.238 RESID 369 (L): C 179.060 179.060 178.563 0.497 RESID 369 (L): CA 59.377 59.377 58.597 0.780 RESID 369 (L): CB 42.354 42.354 41.784 0.570 RESID 369 (L): H 8.197 8.197 7.852 0.345 RESID 370 (M): N 114.071 114.071 114.588 -0.517 RESID 370 (M): HA 4.277 4.277 4.256 0.021 RESID 370 (M): C 178.184 178.184 177.509 0.675 RESID 370 (M): CA 57.627 57.627 58.368 -0.741 RESID 370 (M): CB 32.543 32.543 32.531 0.012 RESID 370 (M): H 7.018 7.018 7.901 -0.883 RESID 371 (I): N 118.056 118.056 117.935 0.121 RESID 371 (I): HA 3.885 3.885 4.027 -0.142 RESID 371 (I): C 177.491 177.491 177.259 0.232 RESID 371 (I): CA 63.571 63.571 61.980 1.591 RESID 371 (I): CB 38.716 38.716 38.062 0.654 RESID 371 (I): H 7.615 7.615 7.652 -0.037 RESID 372 (L): N 116.858 116.858 121.337 -4.479 RESID 372 (L): HA 4.100 4.100 4.339 -0.239 RESID 372 (L): C 178.360 178.360 175.793 2.567 RESID 372 (L): CA 55.929 55.929 56.153 -0.224 RESID 372 (L): CB 42.309 42.309 43.224 -0.915 RESID 372 (L): H 8.160 8.160 8.139 0.021 RESID 373 (N): N 117.015 117.015 116.153 0.862 RESID 373 (N): HA 4.348 4.348 4.706 -0.358 RESID 373 (N): C 175.671 175.671 175.136 0.535 RESID 373 (N): CA 55.793 55.793 53.841 1.952 RESID 373 (N): CB 38.434 38.434 38.496 -0.062 RESID 373 (N): H 7.058 7.058 7.937 -0.879 RESID 374 (G): N 116.878 116.878 110.767 6.111 RESID 374 (G): C 174.602 174.602 173.904 0.698 RESID 374 (G): CA 45.842 45.842 45.393 0.449 RESID 374 (G): H 9.053 9.053 8.445 0.608 RESID 375 (S): N 116.615 116.615 115.982 0.633 RESID 375 (S): HA 4.407 4.407 4.785 -0.378 RESID 375 (S): C 171.580 171.580 173.605 -2.025 RESID 375 (S): CA 59.280 59.280 57.103 2.177 RESID 375 (S): CB 64.303 64.303 64.908 -0.605 RESID 375 (S): H 7.666 7.666 8.183 -0.517 RESID 376 (Q): N 117.824 117.824 119.025 -1.201 RESID 376 (Q): HA 4.893 4.893 5.188 -0.295 RESID 376 (Q): C 175.033 175.033 174.785 0.248 RESID 376 (Q): CA 54.885 54.885 55.171 -0.286 RESID 376 (Q): CB 30.733 30.733 32.703 -1.970 RESID 376 (Q): H 8.381 8.381 8.315 0.066 RESID 377 (F): N 124.095 124.095 123.192 0.903 RESID 377 (F): HA 4.472 4.472 4.664 -0.192 RESID 377 (F): C 174.760 174.760 174.391 0.369 RESID 377 (F): CA 56.009 56.009 58.901 -2.892 RESID 377 (F): CB 41.519 41.519 42.149 -0.630 RESID 377 (F): H 8.974 8.974 8.988 -0.014 RESID 378 (Q): N 126.108 126.108 125.067 1.041 RESID 378 (Q): HA 3.505 3.505 3.789 -0.284 RESID 378 (Q): C 176.162 176.162 175.584 0.578 RESID 378 (Q): CA 56.570 56.570 56.776 -0.206 RESID 378 (Q): CB 26.070 26.070 27.288 -1.218 RESID 378 (Q): H 9.139 9.139 8.684 0.455 RESID 379 (G): N 103.132 103.132 101.846 1.286 RESID 379 (G): C 173.587 173.587 174.191 -0.604 RESID 379 (G): CA 45.382 45.382 44.999 0.383 RESID 379 (G): H 8.580 8.580 8.493 0.087 RESID 380 (K): N 119.783 119.783 119.686 0.097 RESID 380 (K): HA 4.697 4.697 4.756 -0.059 RESID 380 (K): C 174.500 174.500 175.183 -0.683 RESID 380 (K): CA 54.019 54.019 53.818 0.201 RESID 380 (K): CB 35.919 35.919 35.490 0.429 RESID 380 (K): H 7.457 7.457 7.709 -0.252 RESID 381 (V): N 121.517 121.517 121.719 -0.202 RESID 381 (V): HA 4.294 4.294 4.635 -0.341 RESID 381 (V): C 176.729 176.729 175.447 1.282 RESID 381 (V): CA 63.176 63.176 61.629 1.547 RESID 381 (V): CB 32.073 32.073 32.326 -0.253 RESID 381 (V): H 8.256 8.256 8.438 -0.182 RESID 382 (I): N 124.746 124.746 123.395 1.351 RESID 382 (I): HA 4.533 4.533 4.622 -0.089 RESID 382 (I): C 173.501 173.501 174.130 -0.629 RESID 382 (I): CA 59.249 59.249 60.050 -0.801 RESID 382 (I): CB 41.995 41.995 38.712 3.283 RESID 382 (I): H 8.788 8.788 8.173 0.615 RESID 383 (R): N 119.723 119.723 125.020 -5.297 RESID 383 (R): HA 4.608 4.608 4.913 -0.305 RESID 383 (R): C 173.979 173.979 174.250 -0.271 RESID 383 (R): CA 53.178 53.178 53.979 -0.801 RESID 383 (R): CB 31.724 31.724 33.807 -2.083 RESID 383 (R): H 8.500 8.500 8.605 -0.105 RESID 384 (S): N 110.386 110.386 114.080 -3.694 RESID 384 (S): HA 5.685 5.685 5.083 0.602 RESID 384 (S): C 174.791 174.791 173.049 1.742 RESID 384 (S): CA 54.419 54.419 56.919 -2.499 RESID 384 (S): CB 67.147 67.147 66.107 1.040 RESID 384 (S): H 7.700 7.700 8.166 -0.466 RESID 385 (G): N 106.738 106.738 106.480 0.258 RESID 385 (G): C 171.619 171.619 172.732 -1.113 RESID 385 (G): CA 45.904 45.904 45.821 0.083 RESID 385 (G): H 8.360 8.360 8.476 -0.116 RESID 386 (T): N 111.493 111.493 113.742 -2.249 RESID 386 (T): HA 4.604 4.604 4.863 -0.259 RESID 386 (T): C 175.600 175.600 175.466 0.134 RESID 386 (T): CA 60.901 60.901 60.410 0.491 RESID 386 (T): CB 71.709 71.709 70.885 0.824 RESID 386 (T): H 9.274 9.274 8.007 1.267 RESID 387 (I): N 121.293 121.293 118.957 2.336 RESID 387 (I): HA 3.881 3.881 3.871 0.010 RESID 387 (I): C 178.109 178.109 177.761 0.348 RESID 387 (I): CA 65.826 65.826 63.776 2.050 RESID 387 (I): CB 37.717 37.717 36.876 0.841 RESID 387 (I): H 9.339 9.339 8.275 1.064 RESID 388 (N): N 117.358 117.358 119.099 -1.741 RESID 388 (N): HA 4.224 4.224 4.346 -0.122 RESID 388 (N): C 178.040 178.040 176.703 1.337 RESID 388 (N): CA 56.205 56.205 56.522 -0.317 RESID 388 (N): CB 37.719 37.719 38.420 -0.702 RESID 388 (N): H 8.162 8.162 8.104 0.058 RESID 389 (D): N 121.336 121.336 120.899 0.437 RESID 389 (D): HA 4.236 4.236 4.054 0.182 RESID 389 (D): C 177.813 177.813 177.571 0.242 RESID 389 (D): CA 57.639 57.639 56.925 0.714 RESID 389 (D): CB 40.497 40.497 40.793 -0.296 RESID 389 (D): H 7.865 7.865 8.206 -0.341 RESID 390 (M): N 122.932 122.932 116.495 6.437 RESID 390 (M): HA 4.499 4.499 4.129 0.370 RESID 390 (M): C 178.081 178.081 177.940 0.141 RESID 390 (M): CA 58.402 58.402 58.310 0.092 RESID 390 (M): CB 32.263 32.263 32.682 -0.419 RESID 390 (M): H 7.874 7.874 7.302 0.572 RESID 391 (K): N 118.764 118.764 119.890 -1.126 RESID 391 (K): HA 3.484 3.484 4.256 -0.772 RESID 391 (K): C 178.102 178.102 179.285 -1.183 RESID 391 (K): CA 60.070 60.070 59.465 0.605 RESID 391 (K): CB 32.468 32.468 31.955 0.513 RESID 391 (K): H 7.994 7.994 7.851 0.143 RESID 392 (R): N 118.974 118.974 119.666 -0.692 RESID 392 (R): HA 3.971 3.971 4.137 -0.166 RESID 392 (R): C 178.433 178.433 178.784 -0.351 RESID 392 (R): CA 59.485 59.485 57.967 1.518 RESID 392 (R): CB 30.282 30.282 29.265 1.017 RESID 392 (R): H 8.088 8.088 7.888 0.200 RESID 393 (Y): N 119.904 119.904 119.249 0.655 RESID 393 (Y): HA 4.017 4.017 4.074 -0.057 RESID 393 (Y): C 177.819 177.819 178.470 -0.651 RESID 393 (Y): CA 61.926 61.926 59.511 2.415 RESID 393 (Y): CB 39.373 39.373 36.742 2.631 RESID 393 (Y): H 8.058 8.058 7.517 0.541 RESID 394 (Y): N 119.418 119.418 120.389 -0.971 RESID 394 (Y): HA 4.167 4.167 4.329 -0.162 RESID 394 (Y): C 177.920 177.920 177.360 0.560 RESID 394 (Y): CA 61.764 61.764 60.297 1.467 RESID 394 (Y): CB 39.162 39.162 38.441 0.720 RESID 394 (Y): H 7.846 7.846 8.554 -0.708 RESID 395 (N): N 117.373 117.373 118.479 -1.106 RESID 395 (N): HA 4.414 4.414 4.031 0.383 RESID 395 (N): C 176.906 176.906 177.441 -0.535 RESID 395 (N): CA 55.691 55.691 56.456 -0.765 RESID 395 (N): CB 38.472 38.472 37.984 0.487 RESID 395 (N): H 8.499 8.499 8.154 0.345 RESID 396 (N): N 118.101 118.101 118.560 -0.459 RESID 396 (N): HA 4.531 4.531 4.449 0.082 RESID 396 (N): C 176.450 176.450 177.094 -0.644 RESID 396 (N): CA 54.775 54.775 55.975 -1.200 RESID 396 (N): CB 38.543 38.543 38.323 0.220 RESID 396 (N): H 8.081 8.081 8.200 -0.119 RESID 397 (Q): N 118.903 118.903 118.919 -0.016 RESID 397 (Q): HA 3.977 3.977 4.301 -0.324 RESID 397 (Q): C 176.907 176.907 177.859 -0.952 RESID 397 (Q): CA 56.815 56.815 57.756 -0.941 RESID 397 (Q): CB 28.610 28.610 28.921 -0.311 RESID 397 (Q): H 7.772 7.772 7.729 0.043 RESID 398 (Q): N 118.101 118.101 117.151 0.950 RESID 398 (Q): HA 3.920 3.920 4.114 -0.194 RESID 398 (Q): C 176.321 176.321 176.521 -0.200 RESID 398 (Q): CA 56.554 56.554 56.603 -0.049 RESID 398 (Q): CB 28.650 28.650 29.016 -0.366 RESID 398 (Q): H 7.854 7.854 8.190 -0.336 N HA C CA CB H RESID 294 (E): -4.892 0.231 -1.117 -1.443 0.475 -0.462 RESID 295 (R): 2.019 0.090 -1.135 -1.727 0.265 -0.233 RESID 296 (N): 0.344 -0.009 -0.460 -1.071 -0.317 0.353 RESID 297 (E): 3.425 0.228 -0.964 -0.930 0.219 -0.137 RESID 298 (V): -1.260 -0.285 -0.855 1.001 0.703 -0.512 RESID 299 (K): -2.298 -0.304 0.480 0.815 0.130 0.036 RESID 300 (R): -0.718 -0.158 0.757 0.520 0.265 -0.428 RESID 301 (L): 1.038 -0.351 0.047 1.157 0.078 0.169 RESID 302 (L): -2.605 -0.188 -1.286 -0.285 -0.599 0.607 RESID 303 (A): -0.985 0.090 -0.250 -0.968 -0.134 -0.587 RESID 304 (S): -0.275 -0.093 1.272 -0.498 0.186 -0.402 RESID 305 (R): -0.291 0.293 -0.555 -2.205 -0.429 0.482 RESID 306 (N): 2.154 0.121 -0.784 -0.885 0.369 0.117 RESID 307 (S): -0.335 -0.266 1.124 1.994 -0.082 -0.094 RESID 308 (K): 0.280 -0.298 1.416 0.415 -1.301 -0.450 RESID 309 (E): -2.581 0.091 -0.258 -1.583 0.582 -0.136 RESID 310 (L): 1.096 0.036 1.068 0.314 0.277 0.280 RESID 311 (E): -2.799 0.232 -1.671 -0.349 -0.164 -0.185 RESID 312 (T): -11.304 0.001 -4.028 -4.037 0.289 -0.396 RESID 313 (L): 1.971 0.886 0.426 -1.406 2.047 -0.379 RESID 314 (I): 4.094 0.131 -0.184 -0.181 0.960 0.592 RESID 315 (C): -1.656 0.683 -0.437 -0.390 2.414 0.039 RESID 316 (L): -5.246 0.635 0.479 -1.867 3.706 -0.291 RESID 317 (F): -8.468 -1.130 ----- 1.064 -3.398 -1.117 RESID 318 (P): ----- 0.588 -0.020 -0.766 3.402 ----- RESID 319 (L): 4.041 -0.031 1.443 -0.900 0.710 0.743 RESID 320 (S): 0.843 -0.057 -0.337 -0.500 0.110 0.041 RESID 321 (D): 1.994 -0.137 0.509 0.198 -0.895 -0.050 RESID 322 (K): -1.804 -0.125 1.591 -0.059 -1.133 -0.081 RESID 323 (V): 4.062 -0.324 -1.638 3.301 -1.196 -0.222 RESID 324 (S): 2.569 0.345 ----- -0.926 -0.769 -0.809 RESID 325 (P): ----- -0.081 -0.142 0.613 0.025 ----- RESID 326 (S): -1.654 -0.095 0.062 0.275 -0.254 -0.331 RESID 327 (L): 0.717 0.255 1.232 0.366 1.175 0.401 RESID 328 (I): -0.405 -0.121 -1.234 -0.868 -0.528 0.030 RESID 329 (C): 2.414 -0.168 -0.885 -0.005 -0.598 1.050 RESID 330 (Q): -0.963 0.138 -1.147 0.799 0.414 0.075 RESID 331 (F): 1.023 0.431 0.118 -0.607 0.624 -0.264 RESID 332 (L): -0.977 0.009 -0.440 -0.048 -0.612 0.546 RESID 333 (Q): -1.592 0.511 -0.209 0.119 2.427 -0.316 RESID 334 (E): -2.193 0.023 -0.644 -0.295 0.770 0.771 RESID 335 (E): -2.308 0.086 -1.698 -0.042 -1.469 0.492 RESID 336 (I): -1.807 -0.148 -0.128 -2.986 -2.470 -1.128 RESID 337 (H): -3.371 0.221 0.822 -0.443 -2.761 -0.971 RESID 338 (I): -0.388 0.427 -0.111 -2.748 0.503 0.663 RESID 339 (N): -1.160 -0.202 0.577 1.134 -1.073 1.151 RESID 340 (E): 5.940 -0.298 1.396 0.645 -0.543 0.058 RESID 341 (K): 1.054 -0.347 1.109 1.650 -0.489 0.523 RESID 342 (D): -1.899 -0.306 0.449 0.327 -2.146 0.274 RESID 343 (I): 0.069 -0.219 -0.252 0.375 0.564 -0.737 RESID 344 (R): -1.158 0.089 0.689 -0.253 -0.454 0.065 RESID 345 (K): 1.975 0.014 -0.706 -0.033 2.055 0.045 RESID 346 (I): 0.583 -0.469 0.419 1.909 0.277 -0.113 RESID 347 (L): -0.829 0.049 1.041 -0.927 -0.568 0.530 RESID 348 (L): 0.451 -0.072 -0.275 0.603 -0.570 0.402 RESID 349 (V): -4.225 0.114 0.663 -2.504 -0.212 -0.208 RESID 350 (S): 3.289 -0.663 3.207 2.943 -0.788 0.292 RESID 351 (D): -1.223 -0.350 0.316 1.656 0.266 0.611 RESID 352 (F): -1.092 0.000 -0.679 -1.047 0.346 -0.480 RESID 353 (N): -2.149 0.125 0.922 0.726 0.493 -0.518 RESID 354 (G): -2.774 ----- 1.412 1.907 ----- -0.608 RESID 355 (A): -1.225 -0.055 -0.845 0.682 1.382 0.134 RESID 356 (I): -5.146 0.141 -0.450 -1.121 2.675 1.138 RESID 357 (I): -0.763 -0.307 -0.552 -0.465 -3.379 0.655 RESID 358 (I): -3.183 -0.197 0.978 0.939 0.710 0.596 RESID 359 (F): 1.180 0.560 -1.522 -1.531 2.295 0.660 RESID 360 (R): -2.109 0.065 -0.656 -0.763 0.017 -0.053 RESID 361 (D): 0.614 0.170 -0.020 0.496 1.015 0.030 RESID 362 (S): 1.160 0.047 0.224 -0.967 -0.324 0.291 RESID 363 (K): 4.975 0.125 0.962 -0.190 -0.829 -0.121 RESID 364 (F): 3.302 -0.184 1.186 0.701 0.775 0.155 RESID 365 (A): -2.458 -0.055 -1.155 0.501 0.202 -0.610 RESID 366 (A): -2.435 -0.005 1.249 0.127 -0.113 -0.402 RESID 367 (K): -1.998 -0.008 0.689 -0.050 -0.156 -0.520 RESID 368 (M): -1.388 0.196 0.243 -1.737 0.263 0.110 RESID 369 (L): -1.997 -0.238 0.497 0.780 0.570 0.345 RESID 370 (M): -0.517 0.021 0.675 -0.741 0.012 -0.883 RESID 371 (I): 0.121 -0.142 0.232 1.591 0.654 -0.037 RESID 372 (L): -4.479 -0.239 2.567 -0.224 -0.915 0.021 RESID 373 (N): 0.862 -0.358 0.535 1.952 -0.062 -0.879 RESID 374 (G): 6.111 ----- 0.698 0.449 ----- 0.608 RESID 375 (S): 0.633 -0.378 -2.025 2.177 -0.605 -0.517 RESID 376 (Q): -1.201 -0.295 0.248 -0.286 -1.970 0.066 RESID 377 (F): 0.903 -0.192 0.369 -2.892 -0.630 -0.014 RESID 378 (Q): 1.041 -0.284 0.578 -0.206 -1.218 0.455 RESID 379 (G): 1.286 ----- -0.604 0.383 ----- 0.087 RESID 380 (K): 0.097 -0.059 -0.683 0.201 0.429 -0.252 RESID 381 (V): -0.202 -0.341 1.282 1.547 -0.253 -0.182 RESID 382 (I): 1.351 -0.089 -0.629 -0.801 3.283 0.615 RESID 383 (R): -5.297 -0.305 -0.271 -0.801 -2.083 -0.105 RESID 384 (S): -3.694 0.602 1.742 -2.499 1.040 -0.466 RESID 385 (G): 0.258 ----- -1.113 0.083 ----- -0.116 RESID 386 (T): -2.249 -0.259 0.134 0.491 0.824 1.267 RESID 387 (I): 2.336 0.010 0.348 2.050 0.841 1.064 RESID 388 (N): -1.741 -0.122 1.337 -0.317 -0.702 0.058 RESID 389 (D): 0.437 0.182 0.242 0.714 -0.296 -0.341 RESID 390 (M): 6.437 0.370 0.141 0.092 -0.419 0.572 RESID 391 (K): -1.126 -0.772 -1.183 0.605 0.513 0.143 RESID 392 (R): -0.692 -0.166 -0.351 1.518 1.017 0.200 RESID 393 (Y): 0.655 -0.057 -0.651 2.415 2.631 0.541 RESID 394 (Y): -0.971 -0.162 0.560 1.467 0.720 -0.708 RESID 395 (N): -1.106 0.383 -0.535 -0.765 0.487 0.345 RESID 396 (N): -0.459 0.082 -0.644 -1.200 0.220 -0.119 RESID 397 (Q): -0.016 -0.324 -0.952 -0.941 -0.311 0.043 RESID 398 (Q): 0.950 -0.194 -0.200 -0.049 -0.366 -0.336 DATA CS_STAT_INFO N RMS: 2.734 ppm Count: 104 Average Difference: 0.426 +/- 2.714 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 110 Average Difference: 0.018 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 104 Average Difference: -0.030 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 106 Average Difference: 0.047 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 102 Average Difference: -0.091 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 104 Average Difference: -0.024 +/- 0.502 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 124.684 0.398 RESID 293 (L): HA 4.292 4.292 4.300 -0.008 RESID 293 (L): C 177.442 177.442 177.456 -0.014 RESID 293 (L): CA 55.523 55.523 55.241 0.282 RESID 293 (L): CB 42.516 42.516 42.370 0.146 RESID 293 (L): H 8.321 8.321 8.196 0.125 RESID 294 (E): N 122.906 122.906 126.385 -3.479 RESID 294 (E): HA 4.069 4.069 3.781 0.288 RESID 294 (E): C 177.158 177.158 178.562 -1.404 RESID 294 (E): CA 58.307 58.307 60.375 -2.068 RESID 294 (E): CB 29.676 29.676 29.604 0.072 RESID 294 (E): H 8.521 8.521 8.893 -0.372 RESID 295 (R): N 120.270 120.270 116.625 3.645 RESID 295 (R): HA 4.131 4.131 3.939 0.192 RESID 295 (R): C 177.768 177.768 178.789 -1.021 RESID 295 (R): CA 58.082 58.082 59.834 -1.752 RESID 295 (R): CB 30.192 30.192 29.865 0.327 RESID 295 (R): H 8.327 8.327 8.607 -0.280 RESID 296 (N): N 118.639 118.639 118.209 0.430 RESID 296 (N): HA 4.554 4.554 4.585 -0.031 RESID 296 (N): C 176.830 176.830 177.771 -0.941 RESID 296 (N): CA 54.901 54.901 55.849 -0.948 RESID 296 (N): CB 38.115 38.115 37.976 0.139 RESID 296 (N): H 8.257 8.257 7.892 0.365 RESID 297 (E): N 123.935 123.935 120.798 3.137 RESID 297 (E): HA 4.266 4.266 4.212 0.054 RESID 297 (E): C 178.102 178.102 179.185 -1.083 RESID 297 (E): CA 58.897 58.897 59.366 -0.469 RESID 297 (E): CB 29.814 29.814 29.648 0.166 RESID 297 (E): H 8.185 8.185 8.086 0.099 RESID 298 (V): N 118.916 118.916 120.115 -1.199 RESID 298 (V): HA 3.399 3.399 3.655 -0.256 RESID 298 (V): C 177.131 177.131 177.755 -0.624 RESID 298 (V): CA 67.619 67.619 66.647 0.972 RESID 298 (V): CB 32.041 32.041 31.108 0.933 RESID 298 (V): H 8.095 8.095 8.799 -0.704 RESID 299 (K): N 117.791 117.791 120.544 -2.753 RESID 299 (K): HA 3.804 3.804 3.994 -0.190 RESID 299 (K): C 179.259 179.259 178.566 0.693 RESID 299 (K): CA 59.806 59.806 59.918 -0.112 RESID 299 (K): CB 32.290 32.290 32.270 0.020 RESID 299 (K): H 7.771 7.771 7.891 -0.120 RESID 300 (R): N 119.032 119.032 119.272 -0.240 RESID 300 (R): HA 3.934 3.934 4.093 -0.159 RESID 300 (R): C 179.680 179.680 179.055 0.625 RESID 300 (R): CA 59.444 59.444 58.849 0.595 RESID 300 (R): CB 30.190 30.190 29.954 0.236 RESID 300 (R): H 7.834 7.834 8.039 -0.205 RESID 301 (L): N 120.881 120.881 118.521 2.360 RESID 301 (L): HA 3.890 3.890 4.155 -0.265 RESID 301 (L): C 178.937 178.937 177.788 1.149 RESID 301 (L): CA 58.067 58.067 56.733 1.334 RESID 301 (L): CB 42.051 42.051 41.984 0.067 RESID 301 (L): H 8.147 8.147 8.002 0.145 RESID 302 (L): N 116.294 116.294 118.615 -2.321 RESID 302 (L): HA 3.874 3.874 4.019 -0.145 RESID 302 (L): C 177.360 177.360 178.380 -1.020 RESID 302 (L): CA 57.498 57.498 57.069 0.429 RESID 302 (L): CB 41.506 41.506 42.019 -0.513 RESID 302 (L): H 8.331 8.331 7.910 0.421 RESID 303 (A): N 117.998 117.998 118.031 -0.033 RESID 303 (A): HA 4.480 4.480 4.304 0.176 RESID 303 (A): C 177.554 177.554 177.885 -0.331 RESID 303 (A): CA 51.290 51.290 52.445 -1.155 RESID 303 (A): CB 19.810 19.810 19.317 0.493 RESID 303 (A): H 7.109 7.109 7.675 -0.566 RESID 304 (S): N 114.833 114.833 115.384 -0.551 RESID 304 (S): HA 4.175 4.175 4.190 -0.015 RESID 304 (S): C 175.762 175.762 174.750 1.012 RESID 304 (S): CA 59.344 59.344 58.971 0.373 RESID 304 (S): CB 63.704 63.704 63.417 0.287 RESID 304 (S): H 7.265 7.265 7.842 -0.577 RESID 305 (R): N 125.370 125.370 126.293 -0.923 RESID 305 (R): HA 4.555 4.555 4.394 0.161 RESID 305 (R): C 175.442 175.442 175.702 -0.260 RESID 305 (R): CA 54.847 54.847 55.359 -0.512 RESID 305 (R): CB 30.415 30.415 30.145 0.271 RESID 305 (R): H 8.872 8.872 8.660 0.212 RESID 306 (N): N 120.536 120.536 119.369 1.167 RESID 306 (N): HA 4.774 4.774 4.710 0.064 RESID 306 (N): C 175.146 175.146 176.132 -0.986 RESID 306 (N): CA 52.434 52.434 52.942 -0.508 RESID 306 (N): CB 38.294 38.294 38.563 -0.269 RESID 306 (N): H 8.367 8.367 7.571 0.796 RESID 307 (S): N 121.694 121.694 123.008 -1.314 RESID 307 (S): HA 4.090 4.090 4.264 -0.174 RESID 307 (S): C 175.970 175.970 174.898 1.072 RESID 307 (S): CA 61.484 61.484 60.035 1.448 RESID 307 (S): CB 62.850 62.850 63.015 -0.165 RESID 307 (S): H 8.656 8.656 8.904 -0.248 RESID 308 (K): N 120.961 120.961 122.163 -1.202 RESID 308 (K): HA 4.115 4.115 4.441 -0.326 RESID 308 (K): C 178.999 178.999 178.182 0.817 RESID 308 (K): CA 58.606 58.606 58.630 -0.024 RESID 308 (K): CB 31.614 31.614 32.422 -0.808 RESID 308 (K): H 8.060 8.060 7.715 0.345 RESID 309 (E): N 118.377 118.377 120.569 -2.192 RESID 309 (E): HA 4.198 4.198 4.124 0.074 RESID 309 (E): C 178.136 178.136 178.547 -0.411 RESID 309 (E): CA 57.939 57.939 59.805 -1.866 RESID 309 (E): CB 30.115 30.115 29.696 0.419 RESID 309 (E): H 7.520 7.520 7.822 -0.302 RESID 310 (L): N 118.101 118.101 117.457 0.644 RESID 310 (L): HA 4.168 4.168 4.047 0.121 RESID 310 (L): C 179.112 179.112 177.969 1.143 RESID 310 (L): CA 56.583 56.583 57.327 -0.744 RESID 310 (L): CB 41.611 41.611 41.292 0.319 RESID 310 (L): H 7.741 7.741 7.564 0.177 RESID 311 (E): N 116.130 116.130 118.020 -1.890 RESID 311 (E): HA 4.342 4.342 4.081 0.261 RESID 311 (E): C 176.928 176.928 178.577 -1.649 RESID 311 (E): CA 58.216 58.216 58.414 -0.199 RESID 311 (E): CB 29.608 29.608 29.553 0.055 RESID 311 (E): H 7.747 7.747 7.540 0.207 RESID 312 (T): N 106.131 106.131 117.023 -10.892 RESID 312 (T): HA 4.182 4.182 4.159 0.023 RESID 312 (T): C 172.032 172.032 176.240 -4.208 RESID 312 (T): CA 61.539 61.539 65.400 -3.861 RESID 312 (T): CB 69.426 69.426 68.853 0.573 RESID 312 (T): H 7.446 7.446 7.913 -0.467 RESID 313 (L): N 120.178 120.178 118.024 2.154 RESID 313 (L): HA 5.869 5.869 5.054 0.815 RESID 313 (L): C 175.604 175.604 175.432 0.172 RESID 313 (L): CA 52.838 52.838 54.070 -1.232 RESID 313 (L): CB 46.851 46.851 44.784 2.067 RESID 313 (L): H 7.538 7.538 7.719 -0.181 RESID 314 (I): N 113.990 113.990 111.589 2.401 RESID 314 (I): HA 4.717 4.717 4.602 0.115 RESID 314 (I): C 173.530 173.530 173.574 -0.044 RESID 314 (I): CA 59.368 59.368 59.131 0.237 RESID 314 (I): CB 42.319 42.319 41.941 0.378 RESID 314 (I): H 8.904 8.904 8.337 0.567 RESID 315 (C): N 117.755 117.755 118.560 -0.805 RESID 315 (C): HA 5.914 5.914 5.366 0.548 RESID 315 (C): C 174.153 174.153 174.121 0.032 RESID 315 (C): CA 57.187 57.187 55.647 1.540 RESID 315 (C): CB 31.754 31.754 28.686 3.068 RESID 315 (C): H 9.021 9.021 9.043 -0.022 RESID 316 (L): N 119.952 119.952 126.511 -6.559 RESID 316 (L): HA 5.363 5.363 4.762 0.601 RESID 316 (L): C 176.015 176.015 175.674 0.341 RESID 316 (L): CA 53.072 53.072 55.266 -2.194 RESID 316 (L): CB 45.891 45.891 43.117 2.774 RESID 316 (L): H 8.778 8.778 9.059 -0.281 RESID 317 (F): N 116.116 116.116 125.152 -9.036 RESID 317 (F): HA 4.158 4.158 5.362 -1.204 RESID 317 (F): CA 55.594 55.594 54.793 0.801 RESID 317 (F): CB 37.765 37.765 40.643 -2.878 RESID 317 (F): H 7.827 7.827 9.194 -1.367 RESID 318 (P): HA 5.322 5.322 4.724 0.598 RESID 318 (P): C 175.163 175.163 175.012 0.151 RESID 318 (P): CA 61.657 61.657 62.198 -0.541 RESID 318 (P): CB 34.356 34.356 31.886 2.470 RESID 319 (L): N 120.206 120.206 118.090 2.116 RESID 319 (L): HA 4.674 4.674 4.737 -0.063 RESID 319 (L): C 176.806 176.806 175.207 1.599 RESID 319 (L): CA 52.817 52.817 53.775 -0.958 RESID 319 (L): CB 45.029 45.029 42.595 2.434 RESID 319 (L): H 8.365 8.365 7.590 0.775 RESID 320 (S): N 117.220 117.220 116.892 0.328 RESID 320 (S): HA 4.475 4.475 4.674 -0.199 RESID 320 (S): C 174.677 174.677 174.556 0.121 RESID 320 (S): CA 57.768 57.768 57.247 0.521 RESID 320 (S): CB 64.118 64.118 66.709 -2.591 RESID 320 (S): H 8.652 8.652 8.150 0.502 RESID 321 (D): N 121.514 121.514 121.031 0.483 RESID 321 (D): HA 4.471 4.471 4.418 0.053 RESID 321 (D): C 176.811 176.811 176.766 0.045 RESID 321 (D): CA 55.388 55.388 56.569 -1.181 RESID 321 (D): CB 40.060 40.060 41.085 -1.025 RESID 321 (D): H 8.587 8.587 8.740 -0.153 RESID 322 (K): N 117.990 117.990 116.616 1.374 RESID 322 (K): HA 4.331 4.331 4.161 0.170 RESID 322 (K): C 176.804 176.804 176.209 0.595 RESID 322 (K): CA 55.545 55.545 56.353 -0.808 RESID 322 (K): CB 31.942 31.942 32.616 -0.674 RESID 322 (K): H 8.053 8.053 8.204 -0.151 RESID 323 (V): N 119.570 119.570 120.040 -0.470 RESID 323 (V): HA 3.922 3.922 4.154 -0.232 RESID 323 (V): C 173.362 173.362 174.953 -1.591 RESID 323 (V): CA 63.294 63.294 61.092 2.202 RESID 323 (V): CB 32.410 32.410 33.084 -0.674 RESID 323 (V): H 7.333 7.333 7.470 -0.137 RESID 324 (S): N 118.908 118.908 123.313 -4.405 RESID 324 (S): HA 5.104 5.104 4.782 0.322 RESID 324 (S): CA 55.114 55.114 56.296 -1.182 RESID 324 (S): CB 64.522 64.522 63.293 1.229 RESID 324 (S): H 7.099 7.099 8.443 -1.344 RESID 325 (P): HA 4.038 4.038 4.114 -0.076 RESID 325 (P): C 178.107 178.107 178.389 -0.282 RESID 325 (P): CA 66.275 66.275 65.687 0.588 RESID 325 (P): CB 31.873 31.873 31.752 0.121 RESID 326 (S): N 111.480 111.480 114.049 -2.569 RESID 326 (S): HA 4.179 4.179 4.276 -0.097 RESID 326 (S): C 176.897 176.897 176.779 0.118 RESID 326 (S): CA 61.731 61.731 61.034 0.697 RESID 326 (S): CB 62.211 62.211 62.612 -0.401 RESID 326 (S): H 8.172 8.172 8.310 -0.138 RESID 327 (L): N 123.898 123.898 121.081 2.817 RESID 327 (L): HA 4.311 4.311 4.068 0.243 RESID 327 (L): C 180.292 180.292 178.810 1.482 RESID 327 (L): CA 57.921 57.921 57.507 0.414 RESID 327 (L): CB 42.694 42.694 41.400 1.294 RESID 327 (L): H 7.751 7.751 8.231 -0.480 RESID 328 (I): N 119.411 119.411 119.889 -0.478 RESID 328 (I): HA 3.627 3.627 3.748 -0.121 RESID 328 (I): C 176.884 176.884 178.023 -1.139 RESID 328 (I): CA 65.153 65.153 65.484 -0.331 RESID 328 (I): CB 37.446 37.446 37.427 0.019 RESID 328 (I): H 7.636 7.636 7.513 0.123 RESID 329 (C): N 120.430 120.430 117.623 2.807 RESID 329 (C): HA 3.743 3.743 3.962 -0.219 RESID 329 (C): C 176.205 176.205 177.247 -1.042 RESID 329 (C): CA 63.564 63.564 62.865 0.698 RESID 329 (C): CB 26.285 26.285 26.782 -0.497 RESID 329 (C): H 8.640 8.640 7.762 0.878 RESID 330 (Q): N 118.263 118.263 119.265 -1.002 RESID 330 (Q): HA 4.099 4.099 3.969 0.130 RESID 330 (Q): C 177.445 177.445 178.528 -1.083 RESID 330 (Q): CA 59.496 59.496 58.720 0.776 RESID 330 (Q): CB 28.469 28.469 27.957 0.512 RESID 330 (Q): H 8.213 8.213 8.093 0.120 RESID 331 (F): N 121.411 121.411 120.479 0.932 RESID 331 (F): HA 4.661 4.661 4.142 0.519 RESID 331 (F): C 177.475 177.475 177.647 -0.172 RESID 331 (F): CA 60.181 60.181 61.022 -0.841 RESID 331 (F): CB 39.561 39.561 38.920 0.641 RESID 331 (F): H 7.806 7.806 8.092 -0.286 RESID 332 (L): N 119.016 119.016 120.145 -1.129 RESID 332 (L): HA 3.508 3.508 3.863 -0.355 RESID 332 (L): C 178.495 178.495 179.186 -0.691 RESID 332 (L): CA 57.545 57.545 58.630 -1.085 RESID 332 (L): CB 40.880 40.880 41.804 -0.924 RESID 332 (L): H 8.436 8.436 7.926 0.510 RESID 333 (Q): N 116.210 116.210 117.125 -0.915 RESID 333 (Q): HA 4.590 4.590 4.173 0.417 RESID 333 (Q): C 178.499 178.499 178.807 -0.308 RESID 333 (Q): CA 58.875 58.875 58.570 0.305 RESID 333 (Q): CB 30.846 30.846 28.400 2.446 RESID 333 (Q): H 8.236 8.236 8.481 -0.245 RESID 334 (E): N 117.050 117.050 119.839 -2.789 RESID 334 (E): HA 4.116 4.116 4.165 -0.049 RESID 334 (E): C 177.407 177.407 177.779 -0.372 RESID 334 (E): CA 58.756 58.756 59.070 -0.314 RESID 334 (E): CB 30.518 30.518 29.767 0.751 RESID 334 (E): H 8.926 8.926 8.475 0.451 RESID 335 (E): N 114.950 114.950 117.050 -2.100 RESID 335 (E): HA 4.354 4.354 4.182 0.172 RESID 335 (E): C 176.873 176.873 178.328 -1.455 RESID 335 (E): CA 57.018 57.018 56.912 0.106 RESID 335 (E): CB 29.537 29.537 30.714 -1.177 RESID 335 (E): H 8.054 8.054 7.911 0.143 RESID 336 (I): N 115.649 115.649 117.209 -1.560 RESID 336 (I): HA 3.895 3.895 4.080 -0.185 RESID 336 (I): C 175.873 175.873 175.917 -0.044 RESID 336 (I): CA 58.097 58.097 60.677 -2.580 RESID 336 (I): CB 35.077 35.077 37.648 -2.571 RESID 336 (I): H 6.749 6.749 7.530 -0.781 RESID 337 (H): N 111.685 111.685 116.179 -4.494 RESID 337 (H): HA 4.520 4.520 4.317 0.203 RESID 337 (H): C 174.787 174.787 174.269 0.518 RESID 337 (H): CA 56.387 56.387 56.463 -0.076 RESID 337 (H): CB 24.947 24.947 27.690 -2.743 RESID 337 (H): H 6.652 6.652 7.716 -1.064 RESID 338 (I): N 118.069 118.069 119.255 -1.186 RESID 338 (I): HA 4.433 4.433 3.901 0.532 RESID 338 (I): C 175.031 175.031 175.003 0.028 RESID 338 (I): CA 60.737 60.737 62.974 -2.237 RESID 338 (I): CB 38.861 38.861 38.288 0.573 RESID 338 (I): H 7.963 7.963 7.405 0.558 RESID 339 (N): N 123.991 123.991 122.759 1.232 RESID 339 (N): HA 4.691 4.691 4.804 -0.113 RESID 339 (N): C 176.381 176.381 175.390 0.991 RESID 339 (N): CA 53.296 53.296 51.483 1.813 RESID 339 (N): CB 40.570 40.570 39.592 0.978 RESID 339 (N): H 9.222 9.222 7.783 1.439 RESID 340 (E): N 125.549 125.549 118.795 6.754 RESID 340 (E): HA 3.792 3.792 4.096 -0.304 RESID 340 (E): C 177.988 177.988 176.857 1.131 RESID 340 (E): CA 59.807 59.807 58.474 1.333 RESID 340 (E): CB 29.143 29.143 29.088 0.055 RESID 340 (E): H 8.971 8.971 8.880 0.091 RESID 341 (K): N 116.019 116.019 116.288 -0.269 RESID 341 (K): HA 4.117 4.117 4.350 -0.233 RESID 341 (K): C 177.283 177.283 177.101 0.182 RESID 341 (K): CA 57.718 57.718 57.346 0.372 RESID 341 (K): CB 31.650 31.650 32.514 -0.864 RESID 341 (K): H 8.424 8.424 7.476 0.948 RESID 342 (D): N 117.576 117.576 119.983 -2.407 RESID 342 (D): HA 4.444 4.444 4.889 -0.445 RESID 342 (D): C 175.454 175.454 175.371 0.083 RESID 342 (D): CA 56.002 56.002 55.693 0.309 RESID 342 (D): CB 41.937 41.937 43.734 -1.798 RESID 342 (D): H 7.908 7.908 7.715 0.193 RESID 343 (I): N 120.515 120.515 120.704 -0.189 RESID 343 (I): HA 3.875 3.875 4.412 -0.537 RESID 343 (I): C 174.966 174.966 176.252 -1.286 RESID 343 (I): CA 61.101 61.101 59.109 1.992 RESID 343 (I): CB 39.931 39.931 37.666 2.265 RESID 343 (I): H 7.480 7.480 8.113 -0.633 RESID 344 (R): N 125.353 125.353 127.310 -1.957 RESID 344 (R): HA 4.291 4.291 4.216 0.075 RESID 344 (R): C 176.642 176.642 176.256 0.386 RESID 344 (R): CA 57.550 57.550 58.322 -0.772 RESID 344 (R): CB 30.848 30.848 31.218 -0.370 RESID 344 (R): H 9.063 9.063 9.061 0.002 RESID 345 (K): N 116.212 116.212 116.378 -0.166 RESID 345 (K): HA 4.417 4.417 4.401 0.016 RESID 345 (K): C 173.004 173.004 173.878 -0.874 RESID 345 (K): CA 55.873 55.873 55.734 0.139 RESID 345 (K): CB 36.582 36.582 35.656 0.926 RESID 345 (K): H 7.569 7.569 7.616 -0.047 RESID 346 (I): N 122.685 122.685 124.577 -1.892 RESID 346 (I): HA 4.731 4.731 5.280 -0.549 RESID 346 (I): C 174.163 174.163 173.773 0.390 RESID 346 (I): CA 60.843 60.843 58.790 2.053 RESID 346 (I): CB 40.816 40.816 39.742 1.074 RESID 346 (I): H 8.229 8.229 8.281 -0.052 RESID 347 (L): N 126.095 126.095 128.607 -2.512 RESID 347 (L): HA 4.775 4.775 4.907 -0.132 RESID 347 (L): C 175.764 175.764 174.930 0.834 RESID 347 (L): CA 52.746 52.746 53.483 -0.737 RESID 347 (L): CB 45.364 45.364 45.120 0.244 RESID 347 (L): H 9.279 9.279 8.626 0.653 RESID 348 (L): N 122.946 122.946 122.811 0.135 RESID 348 (L): HA 4.338 4.338 4.591 -0.253 RESID 348 (L): C 176.476 176.476 176.189 0.287 RESID 348 (L): CA 55.221 55.221 54.426 0.795 RESID 348 (L): CB 41.496 41.496 44.093 -2.597 RESID 348 (L): H 8.925 8.925 8.438 0.487 RESID 349 (V): N 123.378 123.378 126.368 -2.990 RESID 349 (V): HA 4.385 4.385 4.494 -0.109 RESID 349 (V): C 176.335 176.335 175.629 0.706 RESID 349 (V): CA 59.595 59.595 60.761 -1.166 RESID 349 (V): CB 31.100 31.100 30.642 0.458 RESID 349 (V): H 8.637 8.637 8.961 -0.324 RESID 350 (S): N 124.152 124.152 121.816 2.336 RESID 350 (S): HA 3.907 3.907 4.490 -0.583 RESID 350 (S): C 177.518 177.518 173.908 3.610 RESID 350 (S): CA 62.261 62.261 59.411 2.850 RESID 350 (S): CB 62.301 62.301 63.240 -0.939 RESID 350 (S): H 8.755 8.755 8.662 0.093 RESID 351 (D): N 119.224 119.224 120.183 -0.959 RESID 351 (D): HA 3.964 3.964 4.288 -0.324 RESID 351 (D): C 174.721 174.721 173.673 1.048 RESID 351 (D): CA 56.162 56.162 53.417 2.745 RESID 351 (D): CB 40.102 40.102 40.043 0.059 RESID 351 (D): H 9.011 9.011 8.108 0.903 RESID 352 (F): N 110.179 110.179 113.944 -3.765 RESID 352 (F): HA 3.983 3.983 4.006 -0.023 RESID 352 (F): C 173.268 173.268 174.062 -0.794 RESID 352 (F): CA 56.221 56.221 57.340 -1.119 RESID 352 (F): CB 39.789 39.789 40.703 -0.914 RESID 352 (F): H 6.702 6.702 6.977 -0.275 RESID 353 (N): N 114.980 114.980 117.476 -2.496 RESID 353 (N): HA 4.665 4.665 4.520 0.145 RESID 353 (N): C 174.360 174.360 173.669 0.691 RESID 353 (N): CA 54.158 54.158 53.709 0.450 RESID 353 (N): CB 37.889 37.889 36.792 1.097 RESID 353 (N): H 7.708 7.708 8.172 -0.464 RESID 354 (G): N 102.117 102.117 105.322 -3.205 RESID 354 (G): C 173.093 173.093 171.507 1.586 RESID 354 (G): CA 45.413 45.413 44.967 0.446 RESID 354 (G): H 7.722 7.722 8.284 -0.562 RESID 355 (A): N 120.262 120.262 121.413 -1.151 RESID 355 (A): HA 5.055 5.055 5.201 -0.146 RESID 355 (A): C 174.731 174.731 175.698 -0.967 RESID 355 (A): CA 51.429 51.429 50.891 0.538 RESID 355 (A): CB 22.924 22.924 21.843 1.081 RESID 355 (A): H 8.785 8.785 8.322 0.463 RESID 356 (I): N 121.244 121.244 126.362 -5.118 RESID 356 (I): HA 4.711 4.711 4.595 0.116 RESID 356 (I): C 174.154 174.154 174.827 -0.673 RESID 356 (I): CA 60.570 60.570 61.829 -1.259 RESID 356 (I): CB 41.943 41.943 38.971 2.972 RESID 356 (I): H 9.390 9.390 8.357 1.033 RESID 357 (I): N 127.255 127.255 128.642 -1.387 RESID 357 (I): HA 4.433 4.433 4.696 -0.263 RESID 357 (I): C 174.004 174.004 174.644 -0.640 RESID 357 (I): CA 59.826 59.826 60.114 -0.288 RESID 357 (I): CB 38.965 38.965 41.789 -2.824 RESID 357 (I): H 9.291 9.291 9.025 0.266 RESID 358 (I): N 124.623 124.623 128.187 -3.564 RESID 358 (I): HA 4.293 4.293 4.393 -0.099 RESID 358 (I): C 176.052 176.052 175.013 1.039 RESID 358 (I): CA 61.079 61.079 60.257 0.822 RESID 358 (I): CB 38.373 38.373 38.017 0.356 RESID 358 (I): H 8.681 8.681 8.113 0.568 RESID 359 (F): N 126.100 126.100 125.720 0.380 RESID 359 (F): HA 5.130 5.130 4.769 0.361 RESID 359 (F): C 175.355 175.355 176.870 -1.515 RESID 359 (F): CA 58.156 58.156 58.866 -0.710 RESID 359 (F): CB 41.592 41.592 39.329 2.263 RESID 359 (F): H 9.086 9.086 8.529 0.557 RESID 360 (R): N 115.935 115.935 117.801 -1.866 RESID 360 (R): HA 4.068 4.068 4.116 -0.048 RESID 360 (R): C 175.099 175.099 175.272 -0.173 RESID 360 (R): CA 58.594 58.594 58.147 0.448 RESID 360 (R): CB 30.664 30.664 30.869 -0.205 RESID 360 (R): H 8.268 8.268 8.531 -0.263 RESID 361 (D): N 113.892 113.892 113.001 0.891 RESID 361 (D): HA 4.880 4.880 4.633 0.247 RESID 361 (D): C 176.087 176.087 176.484 -0.397 RESID 361 (D): CA 53.329 53.329 53.062 0.267 RESID 361 (D): CB 44.131 44.131 43.553 0.578 RESID 361 (D): H 7.673 7.673 7.659 0.014 RESID 362 (S): N 118.590 118.590 118.455 0.135 RESID 362 (S): HA 4.310 4.310 4.437 -0.127 RESID 362 (S): C 176.600 176.600 176.080 0.520 RESID 362 (S): CA 60.739 60.739 61.318 -0.579 RESID 362 (S): CB 62.872 62.872 63.346 -0.474 RESID 362 (S): H 9.103 9.103 8.701 0.402 RESID 363 (K): N 125.872 125.872 121.675 4.197 RESID 363 (K): HA 4.134 4.134 3.845 0.289 RESID 363 (K): C 179.386 179.386 178.885 0.501 RESID 363 (K): CA 59.283 59.283 58.904 0.379 RESID 363 (K): CB 31.491 31.491 31.894 -0.403 RESID 363 (K): H 8.332 8.332 8.439 -0.107 RESID 364 (F): N 123.145 123.145 117.021 6.124 RESID 364 (F): HA 3.968 3.968 4.310 -0.342 RESID 364 (F): C 177.819 177.819 177.196 0.623 RESID 364 (F): CA 61.588 61.588 58.629 2.959 RESID 364 (F): CB 39.963 39.963 37.660 2.303 RESID 364 (F): H 8.482 8.482 6.854 1.628 RESID 365 (A): N 119.451 119.451 123.210 -3.759 RESID 365 (A): HA 3.396 3.396 3.736 -0.340 RESID 365 (A): C 178.100 178.100 178.829 -0.729 RESID 365 (A): CA 55.584 55.584 54.953 0.631 RESID 365 (A): CB 18.265 18.265 17.985 0.280 RESID 365 (A): H 7.835 7.835 7.531 0.304 RESID 366 (A): N 117.626 117.626 120.310 -2.684 RESID 366 (A): HA 4.033 4.033 4.136 -0.103 RESID 366 (A): C 180.569 180.569 179.294 1.275 RESID 366 (A): CA 54.996 54.996 54.816 0.180 RESID 366 (A): CB 18.040 18.040 18.269 -0.229 RESID 366 (A): H 7.680 7.680 7.833 -0.153 RESID 367 (K): N 118.273 118.273 119.550 -1.277 RESID 367 (K): HA 3.998 3.998 4.042 -0.044 RESID 367 (K): C 178.964 178.964 178.588 0.376 RESID 367 (K): CA 58.803 58.803 59.298 -0.495 RESID 367 (K): CB 32.106 32.106 32.465 -0.359 RESID 367 (K): H 7.302 7.302 7.797 -0.495 RESID 368 (M): N 117.578 117.578 119.119 -1.541 RESID 368 (M): HA 4.273 4.273 4.260 0.013 RESID 368 (M): C 178.167 178.167 178.041 0.126 RESID 368 (M): CA 55.734 55.734 58.103 -2.369 RESID 368 (M): CB 32.382 32.382 32.558 -0.176 RESID 368 (M): H 7.785 7.785 7.993 -0.208 RESID 369 (L): N 120.984 120.984 123.268 -2.284 RESID 369 (L): HA 3.786 3.786 4.207 -0.421 RESID 369 (L): C 179.060 179.060 179.142 -0.082 RESID 369 (L): CA 59.377 59.377 58.113 1.264 RESID 369 (L): CB 42.354 42.354 42.151 0.203 RESID 369 (L): H 8.197 8.197 8.080 0.117 RESID 370 (M): N 114.071 114.071 115.002 -0.931 RESID 370 (M): HA 4.277 4.277 4.253 0.024 RESID 370 (M): C 178.184 178.184 178.165 0.019 RESID 370 (M): CA 57.627 57.627 57.395 0.232 RESID 370 (M): CB 32.543 32.543 32.154 0.389 RESID 370 (M): H 7.018 7.018 7.895 -0.877 RESID 371 (I): N 118.056 118.056 116.574 1.482 RESID 371 (I): HA 3.885 3.885 4.067 -0.182 RESID 371 (I): C 177.491 177.491 177.808 -0.317 RESID 371 (I): CA 63.571 63.571 61.986 1.585 RESID 371 (I): CB 38.716 38.716 37.796 0.920 RESID 371 (I): H 7.615 7.615 7.890 -0.275 RESID 372 (L): N 116.858 116.858 119.632 -2.774 RESID 372 (L): HA 4.100 4.100 4.477 -0.377 RESID 372 (L): C 178.360 178.360 176.261 2.099 RESID 372 (L): CA 55.929 55.929 55.506 0.423 RESID 372 (L): CB 42.309 42.309 43.577 -1.268 RESID 372 (L): H 8.160 8.160 8.346 -0.186 RESID 373 (N): N 117.015 117.015 117.218 -0.203 RESID 373 (N): HA 4.348 4.348 4.715 -0.367 RESID 373 (N): C 175.671 175.671 174.727 0.944 RESID 373 (N): CA 55.793 55.793 54.626 1.167 RESID 373 (N): CB 38.434 38.434 38.594 -0.160 RESID 373 (N): H 7.058 7.058 7.932 -0.874 RESID 374 (G): N 116.878 116.878 110.933 5.945 RESID 374 (G): C 174.602 174.602 173.755 0.847 RESID 374 (G): CA 45.842 45.842 45.309 0.533 RESID 374 (G): H 9.053 9.053 8.275 0.778 RESID 375 (S): N 116.615 116.615 115.784 0.831 RESID 375 (S): HA 4.407 4.407 4.813 -0.406 RESID 375 (S): C 171.580 171.580 173.301 -1.721 RESID 375 (S): CA 59.280 59.280 56.921 2.359 RESID 375 (S): CB 64.303 64.303 65.317 -1.014 RESID 375 (S): H 7.666 7.666 8.234 -0.568 RESID 376 (Q): N 117.824 117.824 119.372 -1.548 RESID 376 (Q): HA 4.893 4.893 5.304 -0.411 RESID 376 (Q): C 175.033 175.033 174.888 0.145 RESID 376 (Q): CA 54.885 54.885 55.095 -0.210 RESID 376 (Q): CB 30.733 30.733 31.706 -0.973 RESID 376 (Q): H 8.381 8.381 8.483 -0.102 RESID 377 (F): N 124.095 124.095 124.847 -0.752 RESID 377 (F): HA 4.472 4.472 4.771 -0.299 RESID 377 (F): C 174.760 174.760 174.504 0.256 RESID 377 (F): CA 56.009 56.009 58.200 -2.191 RESID 377 (F): CB 41.519 41.519 42.102 -0.583 RESID 377 (F): H 8.974 8.974 9.073 -0.099 RESID 378 (Q): N 126.108 126.108 123.158 2.950 RESID 378 (Q): HA 3.505 3.505 3.700 -0.195 RESID 378 (Q): C 176.162 176.162 175.897 0.265 RESID 378 (Q): CA 56.570 56.570 56.850 -0.280 RESID 378 (Q): CB 26.070 26.070 26.797 -0.727 RESID 378 (Q): H 9.139 9.139 8.694 0.445 RESID 379 (G): N 103.132 103.132 101.843 1.289 RESID 379 (G): C 173.587 173.587 173.961 -0.374 RESID 379 (G): CA 45.382 45.382 45.188 0.194 RESID 379 (G): H 8.580 8.580 8.423 0.157 RESID 380 (K): N 119.783 119.783 119.568 0.215 RESID 380 (K): HA 4.697 4.697 4.745 -0.048 RESID 380 (K): C 174.500 174.500 174.978 -0.478 RESID 380 (K): CA 54.019 54.019 53.719 0.300 RESID 380 (K): CB 35.919 35.919 35.516 0.403 RESID 380 (K): H 7.457 7.457 7.701 -0.244 RESID 381 (V): N 121.517 121.517 121.087 0.430 RESID 381 (V): HA 4.294 4.294 4.748 -0.454 RESID 381 (V): C 176.729 176.729 176.201 0.528 RESID 381 (V): CA 63.176 63.176 61.662 1.514 RESID 381 (V): CB 32.073 32.073 32.549 -0.476 RESID 381 (V): H 8.256 8.256 8.429 -0.173 RESID 382 (I): N 124.746 124.746 125.172 -0.426 RESID 382 (I): HA 4.533 4.533 4.572 -0.039 RESID 382 (I): C 173.501 173.501 174.383 -0.882 RESID 382 (I): CA 59.249 59.249 59.743 -0.494 RESID 382 (I): CB 41.995 41.995 39.078 2.917 RESID 382 (I): H 8.788 8.788 8.266 0.522 RESID 383 (R): N 119.723 119.723 125.104 -5.381 RESID 383 (R): HA 4.608 4.608 4.960 -0.352 RESID 383 (R): C 173.979 173.979 174.835 -0.856 RESID 383 (R): CA 53.178 53.178 53.580 -0.402 RESID 383 (R): CB 31.724 31.724 35.351 -3.627 RESID 383 (R): H 8.500 8.500 8.520 -0.020 RESID 384 (S): N 110.386 110.386 113.272 -2.886 RESID 384 (S): HA 5.685 5.685 5.052 0.633 RESID 384 (S): C 174.791 174.791 172.251 2.540 RESID 384 (S): CA 54.419 54.419 56.898 -2.479 RESID 384 (S): CB 67.147 67.147 64.779 2.368 RESID 384 (S): H 7.700 7.700 8.818 -1.118 RESID 385 (G): N 106.738 106.738 107.728 -0.990 RESID 385 (G): C 171.619 171.619 172.465 -0.846 RESID 385 (G): CA 45.904 45.904 44.919 0.985 RESID 385 (G): H 8.360 8.360 8.549 -0.189 RESID 386 (T): N 111.493 111.493 112.898 -1.405 RESID 386 (T): HA 4.604 4.604 4.555 0.049 RESID 386 (T): C 175.600 175.600 175.531 0.069 RESID 386 (T): CA 60.901 60.901 60.070 0.831 RESID 386 (T): CB 71.709 71.709 71.684 0.025 RESID 386 (T): H 9.274 9.274 7.998 1.276 RESID 387 (I): N 121.293 121.293 119.900 1.393 RESID 387 (I): HA 3.881 3.881 3.849 0.032 RESID 387 (I): C 178.109 178.109 177.533 0.576 RESID 387 (I): CA 65.826 65.826 63.833 1.993 RESID 387 (I): CB 37.717 37.717 36.984 0.733 RESID 387 (I): H 9.339 9.339 8.289 1.050 RESID 388 (N): N 117.358 117.358 119.048 -1.690 RESID 388 (N): HA 4.224 4.224 4.398 -0.174 RESID 388 (N): C 178.040 178.040 176.766 1.274 RESID 388 (N): CA 56.205 56.205 56.493 -0.288 RESID 388 (N): CB 37.719 37.719 38.622 -0.903 RESID 388 (N): H 8.162 8.162 8.090 0.072 RESID 389 (D): N 121.336 121.336 120.607 0.729 RESID 389 (D): HA 4.236 4.236 4.220 0.016 RESID 389 (D): C 177.813 177.813 177.760 0.053 RESID 389 (D): CA 57.639 57.639 56.782 0.857 RESID 389 (D): CB 40.497 40.497 40.708 -0.211 RESID 389 (D): H 7.865 7.865 8.011 -0.146 RESID 390 (M): N 122.932 122.932 117.205 5.727 RESID 390 (M): HA 4.499 4.499 4.182 0.317 RESID 390 (M): C 178.081 178.081 177.933 0.148 RESID 390 (M): CA 58.402 58.402 58.923 -0.521 RESID 390 (M): CB 32.263 32.263 32.496 -0.233 RESID 390 (M): H 7.874 7.874 7.824 0.050 RESID 391 (K): N 118.764 118.764 120.068 -1.304 RESID 391 (K): HA 3.484 3.484 4.385 -0.901 RESID 391 (K): C 178.102 178.102 179.432 -1.330 RESID 391 (K): CA 60.070 60.070 59.311 0.759 RESID 391 (K): CB 32.468 32.468 31.955 0.513 RESID 391 (K): H 7.994 7.994 7.786 0.208 RESID 392 (R): N 118.974 118.974 120.729 -1.755 RESID 392 (R): HA 3.971 3.971 4.553 -0.582 RESID 392 (R): C 178.433 178.433 179.269 -0.836 RESID 392 (R): CA 59.485 59.485 58.861 0.624 RESID 392 (R): CB 30.282 30.282 30.090 0.192 RESID 392 (R): H 8.088 8.088 7.955 0.133 RESID 393 (Y): N 119.904 119.904 119.069 0.835 RESID 393 (Y): HA 4.017 4.017 4.094 -0.077 RESID 393 (Y): C 177.819 177.819 178.516 -0.697 RESID 393 (Y): CA 61.926 61.926 58.875 3.051 RESID 393 (Y): CB 39.373 39.373 36.908 2.465 RESID 393 (Y): H 8.058 8.058 8.218 -0.160 RESID 394 (Y): N 119.418 119.418 121.068 -1.650 RESID 394 (Y): HA 4.167 4.167 4.473 -0.306 RESID 394 (Y): C 177.920 177.920 177.504 0.416 RESID 394 (Y): CA 61.764 61.764 60.084 1.680 RESID 394 (Y): CB 39.162 39.162 38.803 0.359 RESID 394 (Y): H 7.846 7.846 8.133 -0.287 RESID 395 (N): N 117.373 117.373 117.548 -0.175 RESID 395 (N): HA 4.414 4.414 3.976 0.438 RESID 395 (N): C 176.906 176.906 177.607 -0.701 RESID 395 (N): CA 55.691 55.691 56.410 -0.719 RESID 395 (N): CB 38.472 38.472 37.423 1.049 RESID 395 (N): H 8.499 8.499 8.295 0.204 RESID 396 (N): N 118.101 118.101 118.709 -0.608 RESID 396 (N): HA 4.531 4.531 4.464 0.067 RESID 396 (N): C 176.450 176.450 177.457 -1.007 RESID 396 (N): CA 54.775 54.775 55.782 -1.007 RESID 396 (N): CB 38.543 38.543 38.615 -0.072 RESID 396 (N): H 8.081 8.081 8.164 -0.083 RESID 397 (Q): N 118.903 118.903 118.648 0.255 RESID 397 (Q): HA 3.977 3.977 4.164 -0.187 RESID 397 (Q): C 176.907 176.907 177.934 -1.027 RESID 397 (Q): CA 56.815 56.815 57.974 -1.159 RESID 397 (Q): CB 28.610 28.610 28.894 -0.284 RESID 397 (Q): H 7.772 7.772 7.904 -0.132 RESID 398 (Q): N 118.101 118.101 117.118 0.983 RESID 398 (Q): HA 3.920 3.920 4.090 -0.170 RESID 398 (Q): C 176.321 176.321 176.604 -0.283 RESID 398 (Q): CA 56.554 56.554 57.391 -0.837 RESID 398 (Q): CB 28.650 28.650 29.278 -0.628 RESID 398 (Q): H 7.854 7.854 8.137 -0.283 N HA C CA CB H RESID 294 (E): -3.479 0.288 -1.404 -2.068 0.072 -0.372 RESID 295 (R): 3.645 0.192 -1.021 -1.752 0.327 -0.280 RESID 296 (N): 0.430 -0.031 -0.941 -0.948 0.139 0.365 RESID 297 (E): 3.137 0.054 -1.083 -0.469 0.166 0.099 RESID 298 (V): -1.199 -0.256 -0.624 0.972 0.933 -0.704 RESID 299 (K): -2.753 -0.190 0.693 -0.112 0.020 -0.120 RESID 300 (R): -0.240 -0.159 0.625 0.595 0.236 -0.205 RESID 301 (L): 2.360 -0.265 1.149 1.334 0.067 0.145 RESID 302 (L): -2.321 -0.145 -1.020 0.429 -0.513 0.421 RESID 303 (A): -0.033 0.176 -0.331 -1.155 0.493 -0.566 RESID 304 (S): -0.551 -0.015 1.012 0.373 0.287 -0.577 RESID 305 (R): -0.923 0.161 -0.260 -0.512 0.271 0.212 RESID 306 (N): 1.167 0.064 -0.986 -0.508 -0.269 0.796 RESID 307 (S): -1.314 -0.174 1.072 1.448 -0.165 -0.248 RESID 308 (K): -1.202 -0.326 0.817 -0.024 -0.808 0.345 RESID 309 (E): -2.192 0.074 -0.411 -1.866 0.419 -0.302 RESID 310 (L): 0.644 0.121 1.143 -0.744 0.319 0.177 RESID 311 (E): -1.890 0.261 -1.649 -0.199 0.055 0.207 RESID 312 (T): -10.892 0.023 -4.208 -3.861 0.573 -0.467 RESID 313 (L): 2.154 0.815 0.172 -1.232 2.067 -0.181 RESID 314 (I): 2.401 0.115 -0.044 0.237 0.378 0.567 RESID 315 (C): -0.805 0.548 0.032 1.540 3.068 -0.022 RESID 316 (L): -6.559 0.601 0.341 -2.194 2.774 -0.281 RESID 317 (F): -9.036 -1.204 ----- 0.801 -2.878 -1.367 RESID 318 (P): ----- 0.598 0.151 -0.541 2.470 ----- RESID 319 (L): 2.116 -0.063 1.599 -0.958 2.434 0.775 RESID 320 (S): 0.328 -0.199 0.121 0.521 -2.591 0.502 RESID 321 (D): 0.483 0.053 0.045 -1.181 -1.025 -0.153 RESID 322 (K): 1.374 0.170 0.595 -0.808 -0.674 -0.151 RESID 323 (V): -0.470 -0.232 -1.591 2.202 -0.674 -0.137 RESID 324 (S): -4.405 0.322 ----- -1.182 1.229 -1.344 RESID 325 (P): ----- -0.076 -0.282 0.588 0.121 ----- RESID 326 (S): -2.569 -0.097 0.118 0.697 -0.401 -0.138 RESID 327 (L): 2.817 0.243 1.482 0.414 1.294 -0.480 RESID 328 (I): -0.478 -0.121 -1.139 -0.331 0.019 0.123 RESID 329 (C): 2.807 -0.219 -1.042 0.698 -0.497 0.878 RESID 330 (Q): -1.002 0.130 -1.083 0.776 0.512 0.120 RESID 331 (F): 0.932 0.519 -0.172 -0.841 0.641 -0.286 RESID 332 (L): -1.129 -0.355 -0.691 -1.085 -0.924 0.510 RESID 333 (Q): -0.915 0.417 -0.308 0.305 2.446 -0.245 RESID 334 (E): -2.789 -0.049 -0.372 -0.314 0.751 0.451 RESID 335 (E): -2.100 0.172 -1.455 0.106 -1.177 0.143 RESID 336 (I): -1.560 -0.185 -0.044 -2.580 -2.571 -0.781 RESID 337 (H): -4.494 0.203 0.518 -0.076 -2.743 -1.064 RESID 338 (I): -1.186 0.532 0.028 -2.237 0.573 0.558 RESID 339 (N): 1.232 -0.113 0.991 1.813 0.978 1.439 RESID 340 (E): 6.754 -0.304 1.131 1.333 0.055 0.091 RESID 341 (K): -0.269 -0.233 0.182 0.372 -0.864 0.948 RESID 342 (D): -2.407 -0.445 0.083 0.309 -1.798 0.193 RESID 343 (I): -0.189 -0.537 -1.286 1.992 2.265 -0.633 RESID 344 (R): -1.957 0.075 0.386 -0.772 -0.370 0.002 RESID 345 (K): -0.166 0.016 -0.874 0.139 0.926 -0.047 RESID 346 (I): -1.892 -0.549 0.390 2.053 1.074 -0.052 RESID 347 (L): -2.512 -0.132 0.834 -0.737 0.244 0.653 RESID 348 (L): 0.135 -0.253 0.287 0.795 -2.597 0.487 RESID 349 (V): -2.990 -0.109 0.706 -1.166 0.458 -0.324 RESID 350 (S): 2.336 -0.583 3.610 2.850 -0.939 0.093 RESID 351 (D): -0.959 -0.324 1.048 2.745 0.059 0.903 RESID 352 (F): -3.765 -0.023 -0.794 -1.119 -0.914 -0.275 RESID 353 (N): -2.496 0.145 0.691 0.450 1.097 -0.464 RESID 354 (G): -3.205 ----- 1.586 0.446 ----- -0.562 RESID 355 (A): -1.151 -0.146 -0.967 0.538 1.081 0.463 RESID 356 (I): -5.118 0.116 -0.673 -1.259 2.972 1.033 RESID 357 (I): -1.387 -0.263 -0.640 -0.288 -2.824 0.266 RESID 358 (I): -3.564 -0.099 1.039 0.822 0.356 0.568 RESID 359 (F): 0.380 0.361 -1.515 -0.710 2.263 0.557 RESID 360 (R): -1.866 -0.048 -0.173 0.448 -0.205 -0.263 RESID 361 (D): 0.891 0.247 -0.397 0.267 0.578 0.014 RESID 362 (S): 0.135 -0.127 0.520 -0.579 -0.474 0.402 RESID 363 (K): 4.197 0.289 0.501 0.379 -0.403 -0.107 RESID 364 (F): 6.124 -0.342 0.623 2.959 2.303 1.628 RESID 365 (A): -3.759 -0.340 -0.729 0.631 0.280 0.304 RESID 366 (A): -2.684 -0.103 1.275 0.180 -0.229 -0.153 RESID 367 (K): -1.277 -0.044 0.376 -0.495 -0.359 -0.495 RESID 368 (M): -1.541 0.013 0.126 -2.369 -0.176 -0.208 RESID 369 (L): -2.284 -0.421 -0.082 1.264 0.203 0.117 RESID 370 (M): -0.931 0.024 0.019 0.232 0.389 -0.877 RESID 371 (I): 1.482 -0.182 -0.317 1.585 0.920 -0.275 RESID 372 (L): -2.774 -0.377 2.099 0.423 -1.268 -0.186 RESID 373 (N): -0.203 -0.367 0.944 1.167 -0.160 -0.874 RESID 374 (G): 5.945 ----- 0.847 0.533 ----- 0.778 RESID 375 (S): 0.831 -0.406 -1.721 2.359 -1.014 -0.568 RESID 376 (Q): -1.548 -0.411 0.145 -0.210 -0.973 -0.102 RESID 377 (F): -0.752 -0.299 0.256 -2.191 -0.583 -0.099 RESID 378 (Q): 2.950 -0.195 0.265 -0.280 -0.727 0.445 RESID 379 (G): 1.289 ----- -0.374 0.194 ----- 0.157 RESID 380 (K): 0.215 -0.048 -0.478 0.300 0.403 -0.244 RESID 381 (V): 0.430 -0.454 0.528 1.514 -0.476 -0.173 RESID 382 (I): -0.426 -0.039 -0.882 -0.494 2.917 0.522 RESID 383 (R): -5.381 -0.352 -0.856 -0.402 -3.627 -0.020 RESID 384 (S): -2.886 0.633 2.540 -2.479 2.368 -1.118 RESID 385 (G): -0.990 ----- -0.846 0.985 ----- -0.189 RESID 386 (T): -1.405 0.049 0.069 0.831 0.025 1.276 RESID 387 (I): 1.393 0.032 0.576 1.993 0.733 1.050 RESID 388 (N): -1.690 -0.174 1.274 -0.288 -0.903 0.072 RESID 389 (D): 0.729 0.016 0.053 0.857 -0.211 -0.146 RESID 390 (M): 5.727 0.317 0.148 -0.521 -0.233 0.050 RESID 391 (K): -1.304 -0.901 -1.330 0.759 0.513 0.208 RESID 392 (R): -1.755 -0.582 -0.836 0.624 0.192 0.133 RESID 393 (Y): 0.835 -0.077 -0.697 3.051 2.465 -0.160 RESID 394 (Y): -1.650 -0.306 0.416 1.680 0.359 -0.287 RESID 395 (N): -0.175 0.438 -0.701 -0.719 1.049 0.204 RESID 396 (N): -0.608 0.067 -1.007 -1.007 -0.072 -0.083 RESID 397 (Q): 0.255 -0.187 -1.027 -1.159 -0.284 -0.132 RESID 398 (Q): 0.983 -0.170 -0.283 -0.837 -0.628 -0.283 DATA CS_STAT_INFO N RMS: 2.786 ppm Count: 104 Average Difference: 0.653 +/- 2.721 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 110 Average Difference: 0.041 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 104 Average Difference: 0.033 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 106 Average Difference: -0.060 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 102 Average Difference: -0.133 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 104 Average Difference: -0.026 +/- 0.541 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 121.252 3.830 RESID 293 (L): HA 4.292 4.292 4.833 -0.541 RESID 293 (L): C 177.442 177.442 177.943 -0.501 RESID 293 (L): CA 55.523 55.523 54.058 1.465 RESID 293 (L): CB 42.516 42.516 45.194 -2.679 RESID 293 (L): H 8.321 8.321 8.802 -0.481 RESID 294 (E): N 122.906 122.906 121.528 1.378 RESID 294 (E): HA 4.069 4.069 4.172 -0.103 RESID 294 (E): C 177.158 177.158 179.064 -1.906 RESID 294 (E): CA 58.307 58.307 59.677 -1.370 RESID 294 (E): CB 29.676 29.676 29.931 -0.255 RESID 294 (E): H 8.521 8.521 8.839 -0.318 RESID 295 (R): N 120.270 120.270 117.021 3.249 RESID 295 (R): HA 4.131 4.131 4.041 0.090 RESID 295 (R): C 177.768 177.768 178.535 -0.767 RESID 295 (R): CA 58.082 58.082 59.826 -1.744 RESID 295 (R): CB 30.192 30.192 29.929 0.263 RESID 295 (R): H 8.327 8.327 8.678 -0.351 RESID 296 (N): N 118.639 118.639 117.715 0.924 RESID 296 (N): HA 4.554 4.554 4.487 0.067 RESID 296 (N): C 176.830 176.830 177.448 -0.618 RESID 296 (N): CA 54.901 54.901 56.486 -1.585 RESID 296 (N): CB 38.115 38.115 38.090 0.025 RESID 296 (N): H 8.257 8.257 7.886 0.371 RESID 297 (E): N 123.935 123.935 120.989 2.946 RESID 297 (E): HA 4.266 4.266 4.043 0.223 RESID 297 (E): C 178.102 178.102 178.893 -0.791 RESID 297 (E): CA 58.897 58.897 58.974 -0.076 RESID 297 (E): CB 29.814 29.814 29.701 0.113 RESID 297 (E): H 8.185 8.185 7.735 0.450 RESID 298 (V): N 118.916 118.916 119.434 -0.518 RESID 298 (V): HA 3.399 3.399 3.488 -0.089 RESID 298 (V): C 177.131 177.131 177.620 -0.489 RESID 298 (V): CA 67.619 67.619 66.855 0.764 RESID 298 (V): CB 32.041 32.041 31.454 0.587 RESID 298 (V): H 8.095 8.095 8.842 -0.747 RESID 299 (K): N 117.791 117.791 119.846 -2.055 RESID 299 (K): HA 3.804 3.804 4.100 -0.296 RESID 299 (K): C 179.259 179.259 178.558 0.701 RESID 299 (K): CA 59.806 59.806 58.919 0.887 RESID 299 (K): CB 32.290 32.290 31.966 0.324 RESID 299 (K): H 7.771 7.771 7.688 0.083 RESID 300 (R): N 119.032 119.032 119.738 -0.706 RESID 300 (R): HA 3.934 3.934 4.101 -0.168 RESID 300 (R): C 179.680 179.680 179.045 0.635 RESID 300 (R): CA 59.444 59.444 59.056 0.388 RESID 300 (R): CB 30.190 30.190 30.053 0.137 RESID 300 (R): H 7.834 7.834 7.855 -0.021 RESID 301 (L): N 120.881 120.881 118.546 2.335 RESID 301 (L): HA 3.890 3.890 4.068 -0.178 RESID 301 (L): C 178.937 178.937 177.495 1.442 RESID 301 (L): CA 58.067 58.067 56.631 1.436 RESID 301 (L): CB 42.051 42.051 42.199 -0.148 RESID 301 (L): H 8.147 8.147 8.052 0.095 RESID 302 (L): N 116.294 116.294 118.501 -2.207 RESID 302 (L): HA 3.874 3.874 4.042 -0.168 RESID 302 (L): C 177.360 177.360 177.964 -0.604 RESID 302 (L): CA 57.498 57.498 56.817 0.681 RESID 302 (L): CB 41.506 41.506 42.620 -1.114 RESID 302 (L): H 8.331 8.331 7.631 0.700 RESID 303 (A): N 117.998 117.998 118.466 -0.468 RESID 303 (A): HA 4.480 4.480 4.332 0.148 RESID 303 (A): C 177.554 177.554 177.414 0.140 RESID 303 (A): CA 51.290 51.290 52.235 -0.945 RESID 303 (A): CB 19.810 19.810 19.423 0.387 RESID 303 (A): H 7.109 7.109 7.563 -0.454 RESID 304 (S): N 114.833 114.833 114.035 0.798 RESID 304 (S): HA 4.175 4.175 4.170 0.005 RESID 304 (S): C 175.762 175.762 174.998 0.764 RESID 304 (S): CA 59.344 59.344 58.990 0.354 RESID 304 (S): CB 63.704 63.704 63.712 -0.008 RESID 304 (S): H 7.265 7.265 7.461 -0.196 RESID 305 (R): N 125.370 125.370 124.910 0.460 RESID 305 (R): HA 4.555 4.555 4.362 0.193 RESID 305 (R): C 175.442 175.442 175.750 -0.308 RESID 305 (R): CA 54.847 54.847 55.092 -0.244 RESID 305 (R): CB 30.415 30.415 29.844 0.571 RESID 305 (R): H 8.872 8.872 8.611 0.261 RESID 306 (N): N 120.536 120.536 118.868 1.668 RESID 306 (N): HA 4.774 4.774 4.839 -0.065 RESID 306 (N): C 175.146 175.146 176.006 -0.860 RESID 306 (N): CA 52.434 52.434 52.444 -0.010 RESID 306 (N): CB 38.294 38.294 38.895 -0.601 RESID 306 (N): H 8.367 8.367 7.607 0.760 RESID 307 (S): N 121.694 121.694 122.585 -0.891 RESID 307 (S): HA 4.090 4.090 4.319 -0.229 RESID 307 (S): C 175.970 175.970 174.770 1.200 RESID 307 (S): CA 61.484 61.484 59.883 1.601 RESID 307 (S): CB 62.850 62.850 63.134 -0.284 RESID 307 (S): H 8.656 8.656 8.904 -0.248 RESID 308 (K): N 120.961 120.961 122.020 -1.059 RESID 308 (K): HA 4.115 4.115 4.412 -0.297 RESID 308 (K): C 178.999 178.999 178.101 0.898 RESID 308 (K): CA 58.606 58.606 58.787 -0.181 RESID 308 (K): CB 31.614 31.614 32.336 -0.722 RESID 308 (K): H 8.060 8.060 7.677 0.383 RESID 309 (E): N 118.377 118.377 119.817 -1.440 RESID 309 (E): HA 4.198 4.198 4.174 0.024 RESID 309 (E): C 178.136 178.136 177.942 0.194 RESID 309 (E): CA 57.939 57.939 58.786 -0.847 RESID 309 (E): CB 30.115 30.115 29.830 0.285 RESID 309 (E): H 7.520 7.520 7.520 -0.000 RESID 310 (L): N 118.101 118.101 116.814 1.287 RESID 310 (L): HA 4.168 4.168 4.224 -0.056 RESID 310 (L): C 179.112 179.112 177.960 1.152 RESID 310 (L): CA 56.583 56.583 56.187 0.396 RESID 310 (L): CB 41.611 41.611 41.422 0.189 RESID 310 (L): H 7.741 7.741 7.375 0.366 RESID 311 (E): N 116.130 116.130 117.722 -1.592 RESID 311 (E): HA 4.342 4.342 4.263 0.079 RESID 311 (E): C 176.928 176.928 178.539 -1.611 RESID 311 (E): CA 58.216 58.216 57.836 0.380 RESID 311 (E): CB 29.608 29.608 30.123 -0.515 RESID 311 (E): H 7.747 7.747 7.502 0.245 RESID 312 (T): N 106.131 106.131 112.980 -6.849 RESID 312 (T): HA 4.182 4.182 4.423 -0.240 RESID 312 (T): C 172.032 172.032 173.312 -1.280 RESID 312 (T): CA 61.539 61.539 63.622 -2.083 RESID 312 (T): CB 69.426 69.426 68.448 0.978 RESID 312 (T): H 7.446 7.446 7.995 -0.549 RESID 313 (L): N 120.178 120.178 117.316 2.862 RESID 313 (L): HA 5.869 5.869 5.609 0.260 RESID 313 (L): C 175.604 175.604 174.167 1.437 RESID 313 (L): CA 52.838 52.838 53.878 -1.040 RESID 313 (L): CB 46.851 46.851 46.089 0.762 RESID 313 (L): H 7.538 7.538 7.270 0.268 RESID 314 (I): N 113.990 113.990 113.727 0.263 RESID 314 (I): HA 4.717 4.717 4.685 0.032 RESID 314 (I): C 173.530 173.530 173.219 0.311 RESID 314 (I): CA 59.368 59.368 59.570 -0.202 RESID 314 (I): CB 42.319 42.319 41.894 0.425 RESID 314 (I): H 8.904 8.904 8.725 0.179 RESID 315 (C): N 117.755 117.755 118.899 -1.144 RESID 315 (C): HA 5.914 5.914 5.435 0.479 RESID 315 (C): C 174.153 174.153 174.392 -0.239 RESID 315 (C): CA 57.187 57.187 56.963 0.224 RESID 315 (C): CB 31.754 31.754 28.730 3.024 RESID 315 (C): H 9.021 9.021 9.056 -0.035 RESID 316 (L): N 119.952 119.952 125.812 -5.860 RESID 316 (L): HA 5.363 5.363 4.605 0.758 RESID 316 (L): C 176.015 176.015 175.605 0.410 RESID 316 (L): CA 53.072 53.072 55.236 -2.164 RESID 316 (L): CB 45.891 45.891 43.112 2.779 RESID 316 (L): H 8.778 8.778 8.970 -0.192 RESID 317 (F): N 116.116 116.116 123.193 -7.077 RESID 317 (F): HA 4.158 4.158 5.327 -1.169 RESID 317 (F): CA 55.594 55.594 54.747 0.847 RESID 317 (F): CB 37.765 37.765 39.669 -1.904 RESID 317 (F): H 7.827 7.827 9.313 -1.486 RESID 318 (P): HA 5.322 5.322 4.686 0.636 RESID 318 (P): C 175.163 175.163 175.233 -0.070 RESID 318 (P): CA 61.657 61.657 62.466 -0.809 RESID 318 (P): CB 34.356 34.356 32.212 2.144 RESID 319 (L): N 120.206 120.206 119.438 0.768 RESID 319 (L): HA 4.674 4.674 4.609 0.065 RESID 319 (L): C 176.806 176.806 176.557 0.249 RESID 319 (L): CA 52.817 52.817 53.767 -0.950 RESID 319 (L): CB 45.029 45.029 40.587 4.442 RESID 319 (L): H 8.365 8.365 7.622 0.743 RESID 320 (S): N 117.220 117.220 118.468 -1.248 RESID 320 (S): HA 4.475 4.475 4.318 0.157 RESID 320 (S): C 174.677 174.677 175.290 -0.613 RESID 320 (S): CA 57.768 57.768 58.096 -0.328 RESID 320 (S): CB 64.118 64.118 63.995 0.122 RESID 320 (S): H 8.652 8.652 8.059 0.593 RESID 321 (D): N 121.514 121.514 119.254 2.260 RESID 321 (D): HA 4.471 4.471 4.551 -0.080 RESID 321 (D): C 176.811 176.811 176.184 0.627 RESID 321 (D): CA 55.388 55.388 55.499 -0.111 RESID 321 (D): CB 40.060 40.060 40.858 -0.798 RESID 321 (D): H 8.587 8.587 8.775 -0.188 RESID 322 (K): N 117.990 117.990 118.642 -0.652 RESID 322 (K): HA 4.331 4.331 4.508 -0.177 RESID 322 (K): C 176.804 176.804 175.603 1.201 RESID 322 (K): CA 55.545 55.545 55.939 -0.394 RESID 322 (K): CB 31.942 31.942 32.215 -0.274 RESID 322 (K): H 8.053 8.053 8.101 -0.048 RESID 323 (V): N 119.570 119.570 117.757 1.813 RESID 323 (V): HA 3.922 3.922 4.276 -0.354 RESID 323 (V): C 173.362 173.362 174.776 -1.414 RESID 323 (V): CA 63.294 63.294 60.466 2.828 RESID 323 (V): CB 32.410 32.410 33.526 -1.116 RESID 323 (V): H 7.333 7.333 7.341 -0.008 RESID 324 (S): N 118.908 118.908 115.937 2.971 RESID 324 (S): HA 5.104 5.104 4.889 0.215 RESID 324 (S): CA 55.114 55.114 56.166 -1.052 RESID 324 (S): CB 64.522 64.522 64.340 0.182 RESID 324 (S): H 7.099 7.099 8.133 -1.034 RESID 325 (P): HA 4.038 4.038 4.252 -0.214 RESID 325 (P): C 178.107 178.107 178.488 -0.381 RESID 325 (P): CA 66.275 66.275 65.022 1.253 RESID 325 (P): CB 31.873 31.873 31.905 -0.032 RESID 326 (S): N 111.480 111.480 115.203 -3.723 RESID 326 (S): HA 4.179 4.179 4.218 -0.039 RESID 326 (S): C 176.897 176.897 176.405 0.492 RESID 326 (S): CA 61.731 61.731 60.801 0.930 RESID 326 (S): CB 62.211 62.211 62.433 -0.222 RESID 326 (S): H 8.172 8.172 8.291 -0.119 RESID 327 (L): N 123.898 123.898 121.504 2.394 RESID 327 (L): HA 4.311 4.311 4.239 0.072 RESID 327 (L): C 180.292 180.292 179.279 1.013 RESID 327 (L): CA 57.921 57.921 57.895 0.026 RESID 327 (L): CB 42.694 42.694 40.853 1.841 RESID 327 (L): H 7.751 7.751 8.388 -0.637 RESID 328 (I): N 119.411 119.411 119.235 0.176 RESID 328 (I): HA 3.627 3.627 3.836 -0.209 RESID 328 (I): C 176.884 176.884 177.962 -1.078 RESID 328 (I): CA 65.153 65.153 64.797 0.356 RESID 328 (I): CB 37.446 37.446 38.033 -0.587 RESID 328 (I): H 7.636 7.636 7.642 -0.006 RESID 329 (C): N 120.430 120.430 118.753 1.677 RESID 329 (C): HA 3.743 3.743 4.002 -0.259 RESID 329 (C): C 176.205 176.205 177.131 -0.926 RESID 329 (C): CA 63.564 63.564 63.450 0.114 RESID 329 (C): CB 26.285 26.285 26.508 -0.223 RESID 329 (C): H 8.640 8.640 7.773 0.867 RESID 330 (Q): N 118.263 118.263 119.897 -1.634 RESID 330 (Q): HA 4.099 4.099 3.980 0.119 RESID 330 (Q): C 177.445 177.445 178.484 -1.039 RESID 330 (Q): CA 59.496 59.496 59.377 0.119 RESID 330 (Q): CB 28.469 28.469 28.204 0.265 RESID 330 (Q): H 8.213 8.213 8.072 0.141 RESID 331 (F): N 121.411 121.411 120.129 1.282 RESID 331 (F): HA 4.661 4.661 4.218 0.443 RESID 331 (F): C 177.475 177.475 177.036 0.439 RESID 331 (F): CA 60.181 60.181 60.766 -0.585 RESID 331 (F): CB 39.561 39.561 38.931 0.630 RESID 331 (F): H 7.806 7.806 8.091 -0.285 RESID 332 (L): N 119.016 119.016 119.715 -0.699 RESID 332 (L): HA 3.508 3.508 3.542 -0.034 RESID 332 (L): C 178.495 178.495 178.909 -0.414 RESID 332 (L): CA 57.545 57.545 57.613 -0.068 RESID 332 (L): CB 40.880 40.880 41.505 -0.625 RESID 332 (L): H 8.436 8.436 7.823 0.613 RESID 333 (Q): N 116.210 116.210 117.265 -1.055 RESID 333 (Q): HA 4.590 4.590 4.042 0.548 RESID 333 (Q): C 178.499 178.499 178.653 -0.154 RESID 333 (Q): CA 58.875 58.875 58.815 0.060 RESID 333 (Q): CB 30.846 30.846 28.318 2.528 RESID 333 (Q): H 8.236 8.236 8.300 -0.064 RESID 334 (E): N 117.050 117.050 120.037 -2.987 RESID 334 (E): HA 4.116 4.116 4.142 -0.026 RESID 334 (E): C 177.407 177.407 178.060 -0.653 RESID 334 (E): CA 58.756 58.756 59.034 -0.278 RESID 334 (E): CB 30.518 30.518 29.480 1.038 RESID 334 (E): H 8.926 8.926 8.263 0.663 RESID 335 (E): N 114.950 114.950 116.723 -1.773 RESID 335 (E): HA 4.354 4.354 4.312 0.042 RESID 335 (E): C 176.873 176.873 178.313 -1.440 RESID 335 (E): CA 57.018 57.018 57.263 -0.245 RESID 335 (E): CB 29.537 29.537 31.449 -1.912 RESID 335 (E): H 8.054 8.054 7.827 0.227 RESID 336 (I): N 115.649 115.649 116.878 -1.229 RESID 336 (I): HA 3.895 3.895 4.159 -0.264 RESID 336 (I): C 175.873 175.873 175.830 0.043 RESID 336 (I): CA 58.097 58.097 60.622 -2.525 RESID 336 (I): CB 35.077 35.077 37.715 -2.638 RESID 336 (I): H 6.749 6.749 7.740 -0.991 RESID 337 (H): N 111.685 111.685 115.914 -4.229 RESID 337 (H): HA 4.520 4.520 4.309 0.211 RESID 337 (H): C 174.787 174.787 174.116 0.671 RESID 337 (H): CA 56.387 56.387 56.776 -0.389 RESID 337 (H): CB 24.947 24.947 27.408 -2.461 RESID 337 (H): H 6.652 6.652 7.590 -0.938 RESID 338 (I): N 118.069 118.069 119.381 -1.312 RESID 338 (I): HA 4.433 4.433 3.911 0.522 RESID 338 (I): C 175.031 175.031 174.790 0.241 RESID 338 (I): CA 60.737 60.737 63.155 -2.418 RESID 338 (I): CB 38.861 38.861 38.303 0.558 RESID 338 (I): H 7.963 7.963 7.281 0.682 RESID 339 (N): N 123.991 123.991 122.457 1.534 RESID 339 (N): HA 4.691 4.691 4.784 -0.093 RESID 339 (N): C 176.381 176.381 174.938 1.443 RESID 339 (N): CA 53.296 53.296 51.704 1.592 RESID 339 (N): CB 40.570 40.570 39.755 0.815 RESID 339 (N): H 9.222 9.222 7.860 1.362 RESID 340 (E): N 125.549 125.549 115.878 9.671 RESID 340 (E): HA 3.792 3.792 4.079 -0.287 RESID 340 (E): C 177.988 177.988 176.675 1.313 RESID 340 (E): CA 59.807 59.807 58.662 1.145 RESID 340 (E): CB 29.143 29.143 29.310 -0.167 RESID 340 (E): H 8.971 8.971 8.823 0.148 RESID 341 (K): N 116.019 116.019 117.837 -1.818 RESID 341 (K): HA 4.117 4.117 4.379 -0.262 RESID 341 (K): C 177.283 177.283 178.329 -1.046 RESID 341 (K): CA 57.718 57.718 57.972 -0.254 RESID 341 (K): CB 31.650 31.650 33.255 -1.605 RESID 341 (K): H 8.424 8.424 7.534 0.890 RESID 342 (D): N 117.576 117.576 119.882 -2.306 RESID 342 (D): HA 4.444 4.444 4.646 -0.202 RESID 342 (D): C 175.454 175.454 175.576 -0.122 RESID 342 (D): CA 56.002 56.002 56.531 -0.529 RESID 342 (D): CB 41.937 41.937 42.154 -0.217 RESID 342 (D): H 7.908 7.908 9.197 -1.289 RESID 343 (I): N 120.515 120.515 118.742 1.773 RESID 343 (I): HA 3.875 3.875 4.411 -0.536 RESID 343 (I): C 174.966 174.966 174.891 0.075 RESID 343 (I): CA 61.101 61.101 59.027 2.074 RESID 343 (I): CB 39.931 39.931 39.528 0.403 RESID 343 (I): H 7.480 7.480 7.328 0.152 RESID 344 (R): N 125.353 125.353 126.275 -0.922 RESID 344 (R): HA 4.291 4.291 4.247 0.044 RESID 344 (R): C 176.642 176.642 176.527 0.115 RESID 344 (R): CA 57.550 57.550 58.138 -0.588 RESID 344 (R): CB 30.848 30.848 31.536 -0.688 RESID 344 (R): H 9.063 9.063 8.987 0.076 RESID 345 (K): N 116.212 116.212 116.962 -0.750 RESID 345 (K): HA 4.417 4.417 4.462 -0.045 RESID 345 (K): C 173.004 173.004 173.958 -0.954 RESID 345 (K): CA 55.873 55.873 56.083 -0.210 RESID 345 (K): CB 36.582 36.582 36.600 -0.018 RESID 345 (K): H 7.569 7.569 7.642 -0.073 RESID 346 (I): N 122.685 122.685 124.223 -1.538 RESID 346 (I): HA 4.731 4.731 5.303 -0.572 RESID 346 (I): C 174.163 174.163 173.781 0.382 RESID 346 (I): CA 60.843 60.843 58.996 1.847 RESID 346 (I): CB 40.816 40.816 40.007 0.809 RESID 346 (I): H 8.229 8.229 8.385 -0.156 RESID 347 (L): N 126.095 126.095 128.723 -2.628 RESID 347 (L): HA 4.775 4.775 4.929 -0.154 RESID 347 (L): C 175.764 175.764 174.937 0.827 RESID 347 (L): CA 52.746 52.746 53.411 -0.665 RESID 347 (L): CB 45.364 45.364 45.716 -0.352 RESID 347 (L): H 9.279 9.279 8.693 0.586 RESID 348 (L): N 122.946 122.946 121.369 1.577 RESID 348 (L): HA 4.338 4.338 4.549 -0.211 RESID 348 (L): C 176.476 176.476 176.688 -0.212 RESID 348 (L): CA 55.221 55.221 53.938 1.283 RESID 348 (L): CB 41.496 41.496 42.666 -1.170 RESID 348 (L): H 8.925 8.925 8.987 -0.062 RESID 349 (V): N 123.378 123.378 123.183 0.195 RESID 349 (V): HA 4.385 4.385 4.482 -0.097 RESID 349 (V): C 176.335 176.335 175.801 0.534 RESID 349 (V): CA 59.595 59.595 61.784 -2.189 RESID 349 (V): CB 31.100 31.100 31.545 -0.445 RESID 349 (V): H 8.637 8.637 8.785 -0.148 RESID 350 (S): N 124.152 124.152 120.878 3.274 RESID 350 (S): HA 3.907 3.907 4.496 -0.589 RESID 350 (S): C 177.518 177.518 174.023 3.495 RESID 350 (S): CA 62.261 62.261 59.043 3.218 RESID 350 (S): CB 62.301 62.301 63.280 -0.979 RESID 350 (S): H 8.755 8.755 8.658 0.097 RESID 351 (D): N 119.224 119.224 120.424 -1.200 RESID 351 (D): HA 3.964 3.964 4.370 -0.406 RESID 351 (D): C 174.721 174.721 173.649 1.072 RESID 351 (D): CA 56.162 56.162 53.513 2.649 RESID 351 (D): CB 40.102 40.102 40.580 -0.478 RESID 351 (D): H 9.011 9.011 8.175 0.836 RESID 352 (F): N 110.179 110.179 115.360 -5.181 RESID 352 (F): HA 3.983 3.983 4.614 -0.631 RESID 352 (F): C 173.268 173.268 173.338 -0.070 RESID 352 (F): CA 56.221 56.221 55.328 0.893 RESID 352 (F): CB 39.789 39.789 38.019 1.770 RESID 352 (F): H 6.702 6.702 7.119 -0.417 RESID 353 (N): N 114.980 114.980 119.337 -4.357 RESID 353 (N): HA 4.665 4.665 4.383 0.282 RESID 353 (N): C 174.360 174.360 174.733 -0.373 RESID 353 (N): CA 54.158 54.158 54.052 0.106 RESID 353 (N): CB 37.889 37.889 37.097 0.792 RESID 353 (N): H 7.708 7.708 8.349 -0.641 RESID 354 (G): N 102.117 102.117 105.838 -3.721 RESID 354 (G): C 173.093 173.093 171.479 1.614 RESID 354 (G): CA 45.413 45.413 44.513 0.900 RESID 354 (G): H 7.722 7.722 8.264 -0.542 RESID 355 (A): N 120.262 120.262 121.310 -1.048 RESID 355 (A): HA 5.055 5.055 5.018 0.037 RESID 355 (A): C 174.731 174.731 175.179 -0.448 RESID 355 (A): CA 51.429 51.429 50.775 0.654 RESID 355 (A): CB 22.924 22.924 21.985 0.939 RESID 355 (A): H 8.785 8.785 8.442 0.343 RESID 356 (I): N 121.244 121.244 126.161 -4.917 RESID 356 (I): HA 4.711 4.711 5.055 -0.344 RESID 356 (I): C 174.154 174.154 173.891 0.263 RESID 356 (I): CA 60.570 60.570 60.317 0.253 RESID 356 (I): CB 41.943 41.943 39.588 2.355 RESID 356 (I): H 9.390 9.390 8.252 1.138 RESID 357 (I): N 127.255 127.255 129.707 -2.452 RESID 357 (I): HA 4.433 4.433 4.560 -0.127 RESID 357 (I): C 174.004 174.004 174.428 -0.424 RESID 357 (I): CA 59.826 59.826 60.240 -0.414 RESID 357 (I): CB 38.965 38.965 41.914 -2.949 RESID 357 (I): H 9.291 9.291 8.910 0.381 RESID 358 (I): N 124.623 124.623 127.776 -3.153 RESID 358 (I): HA 4.293 4.293 4.820 -0.527 RESID 358 (I): C 176.052 176.052 175.962 0.090 RESID 358 (I): CA 61.079 61.079 60.057 1.022 RESID 358 (I): CB 38.373 38.373 37.267 1.106 RESID 358 (I): H 8.681 8.681 8.139 0.542 RESID 359 (F): N 126.100 126.100 125.161 0.939 RESID 359 (F): HA 5.130 5.130 4.312 0.818 RESID 359 (F): C 175.355 175.355 177.186 -1.831 RESID 359 (F): CA 58.156 58.156 62.408 -4.252 RESID 359 (F): CB 41.592 41.592 39.328 2.264 RESID 359 (F): H 9.086 9.086 8.543 0.543 RESID 360 (R): N 115.935 115.935 115.745 0.190 RESID 360 (R): HA 4.068 4.068 4.458 -0.390 RESID 360 (R): C 175.099 175.099 174.379 0.720 RESID 360 (R): CA 58.594 58.594 56.416 2.178 RESID 360 (R): CB 30.664 30.664 32.328 -1.664 RESID 360 (R): H 8.268 8.268 8.547 -0.279 RESID 361 (D): N 113.892 113.892 115.363 -1.471 RESID 361 (D): HA 4.880 4.880 4.708 0.172 RESID 361 (D): C 176.087 176.087 175.585 0.502 RESID 361 (D): CA 53.329 53.329 52.687 0.642 RESID 361 (D): CB 44.131 44.131 43.346 0.785 RESID 361 (D): H 7.673 7.673 7.871 -0.198 RESID 362 (S): N 118.590 118.590 117.381 1.209 RESID 362 (S): HA 4.310 4.310 4.312 -0.002 RESID 362 (S): C 176.600 176.600 176.295 0.305 RESID 362 (S): CA 60.739 60.739 61.068 -0.329 RESID 362 (S): CB 62.872 62.872 63.222 -0.350 RESID 362 (S): H 9.103 9.103 8.781 0.322 RESID 363 (K): N 125.872 125.872 119.617 6.255 RESID 363 (K): HA 4.134 4.134 3.837 0.297 RESID 363 (K): C 179.386 179.386 179.125 0.261 RESID 363 (K): CA 59.283 59.283 59.017 0.265 RESID 363 (K): CB 31.491 31.491 31.950 -0.459 RESID 363 (K): H 8.332 8.332 7.559 0.773 RESID 364 (F): N 123.145 123.145 117.794 5.351 RESID 364 (F): HA 3.968 3.968 4.229 -0.261 RESID 364 (F): C 177.819 177.819 177.361 0.458 RESID 364 (F): CA 61.588 61.588 59.080 2.508 RESID 364 (F): CB 39.963 39.963 37.758 2.205 RESID 364 (F): H 8.482 8.482 6.954 1.528 RESID 365 (A): N 119.451 119.451 122.390 -2.939 RESID 365 (A): HA 3.396 3.396 3.944 -0.548 RESID 365 (A): C 178.100 178.100 179.386 -1.286 RESID 365 (A): CA 55.584 55.584 55.029 0.555 RESID 365 (A): CB 18.265 18.265 18.038 0.227 RESID 365 (A): H 7.835 7.835 7.892 -0.057 RESID 366 (A): N 117.626 117.626 120.368 -2.742 RESID 366 (A): HA 4.033 4.033 4.168 -0.135 RESID 366 (A): C 180.569 180.569 179.174 1.395 RESID 366 (A): CA 54.996 54.996 54.802 0.194 RESID 366 (A): CB 18.040 18.040 18.345 -0.304 RESID 366 (A): H 7.680 7.680 7.916 -0.236 RESID 367 (K): N 118.273 118.273 119.669 -1.396 RESID 367 (K): HA 3.998 3.998 4.062 -0.064 RESID 367 (K): C 178.964 178.964 178.489 0.475 RESID 367 (K): CA 58.803 58.803 59.256 -0.453 RESID 367 (K): CB 32.106 32.106 32.537 -0.431 RESID 367 (K): H 7.302 7.302 7.833 -0.531 RESID 368 (M): N 117.578 117.578 119.308 -1.730 RESID 368 (M): HA 4.273 4.273 4.277 -0.004 RESID 368 (M): C 178.167 178.167 177.891 0.276 RESID 368 (M): CA 55.734 55.734 56.824 -1.090 RESID 368 (M): CB 32.382 32.382 32.122 0.260 RESID 368 (M): H 7.785 7.785 7.765 0.020 RESID 369 (L): N 120.984 120.984 122.692 -1.708 RESID 369 (L): HA 3.786 3.786 4.022 -0.236 RESID 369 (L): C 179.060 179.060 179.008 0.052 RESID 369 (L): CA 59.377 59.377 58.378 0.999 RESID 369 (L): CB 42.354 42.354 42.029 0.325 RESID 369 (L): H 8.197 8.197 8.038 0.159 RESID 370 (M): N 114.071 114.071 114.577 -0.506 RESID 370 (M): HA 4.277 4.277 4.240 0.037 RESID 370 (M): C 178.184 178.184 178.184 0.000 RESID 370 (M): CA 57.627 57.627 57.335 0.292 RESID 370 (M): CB 32.543 32.543 31.872 0.671 RESID 370 (M): H 7.018 7.018 7.884 -0.866 RESID 371 (I): N 118.056 118.056 115.552 2.504 RESID 371 (I): HA 3.885 3.885 4.053 -0.168 RESID 371 (I): C 177.491 177.491 177.502 -0.011 RESID 371 (I): CA 63.571 63.571 62.236 1.335 RESID 371 (I): CB 38.716 38.716 38.055 0.661 RESID 371 (I): H 7.615 7.615 7.704 -0.089 RESID 372 (L): N 116.858 116.858 120.667 -3.809 RESID 372 (L): HA 4.100 4.100 4.546 -0.446 RESID 372 (L): C 178.360 178.360 176.302 2.058 RESID 372 (L): CA 55.929 55.929 56.200 -0.271 RESID 372 (L): CB 42.309 42.309 43.483 -1.175 RESID 372 (L): H 8.160 8.160 8.504 -0.344 RESID 373 (N): N 117.015 117.015 117.857 -0.842 RESID 373 (N): HA 4.348 4.348 4.836 -0.488 RESID 373 (N): C 175.671 175.671 174.918 0.753 RESID 373 (N): CA 55.793 55.793 54.163 1.630 RESID 373 (N): CB 38.434 38.434 38.673 -0.240 RESID 373 (N): H 7.058 7.058 8.177 -1.119 RESID 374 (G): N 116.878 116.878 111.080 5.798 RESID 374 (G): C 174.602 174.602 173.855 0.747 RESID 374 (G): CA 45.842 45.842 45.629 0.213 RESID 374 (G): H 9.053 9.053 8.366 0.687 RESID 375 (S): N 116.615 116.615 116.570 0.045 RESID 375 (S): HA 4.407 4.407 4.860 -0.453 RESID 375 (S): C 171.580 171.580 173.363 -1.783 RESID 375 (S): CA 59.280 59.280 56.682 2.598 RESID 375 (S): CB 64.303 64.303 64.969 -0.666 RESID 375 (S): H 7.666 7.666 8.236 -0.570 RESID 376 (Q): N 117.824 117.824 119.194 -1.370 RESID 376 (Q): HA 4.893 4.893 5.316 -0.423 RESID 376 (Q): C 175.033 175.033 175.088 -0.055 RESID 376 (Q): CA 54.885 54.885 54.937 -0.052 RESID 376 (Q): CB 30.733 30.733 32.336 -1.603 RESID 376 (Q): H 8.381 8.381 8.288 0.093 RESID 377 (F): N 124.095 124.095 123.432 0.663 RESID 377 (F): HA 4.472 4.472 4.660 -0.188 RESID 377 (F): C 174.760 174.760 174.025 0.735 RESID 377 (F): CA 56.009 56.009 58.519 -2.510 RESID 377 (F): CB 41.519 41.519 41.867 -0.348 RESID 377 (F): H 8.974 8.974 8.955 0.019 RESID 378 (Q): N 126.108 126.108 121.287 4.821 RESID 378 (Q): HA 3.505 3.505 4.111 -0.606 RESID 378 (Q): C 176.162 176.162 175.472 0.690 RESID 378 (Q): CA 56.570 56.570 56.846 -0.276 RESID 378 (Q): CB 26.070 26.070 27.575 -1.505 RESID 378 (Q): H 9.139 9.139 9.096 0.043 RESID 379 (G): N 103.132 103.132 104.387 -1.255 RESID 379 (G): C 173.587 173.587 173.465 0.122 RESID 379 (G): CA 45.382 45.382 44.847 0.535 RESID 379 (G): H 8.580 8.580 8.153 0.427 RESID 380 (K): N 119.783 119.783 118.993 0.790 RESID 380 (K): HA 4.697 4.697 4.669 0.028 RESID 380 (K): C 174.500 174.500 174.750 -0.250 RESID 380 (K): CA 54.019 54.019 55.120 -1.101 RESID 380 (K): CB 35.919 35.919 35.558 0.361 RESID 380 (K): H 7.457 7.457 7.880 -0.423 RESID 381 (V): N 121.517 121.517 124.021 -2.504 RESID 381 (V): HA 4.294 4.294 4.901 -0.607 RESID 381 (V): C 176.729 176.729 175.463 1.266 RESID 381 (V): CA 63.176 63.176 61.446 1.730 RESID 381 (V): CB 32.073 32.073 32.526 -0.453 RESID 381 (V): H 8.256 8.256 8.434 -0.178 RESID 382 (I): N 124.746 124.746 125.940 -1.194 RESID 382 (I): HA 4.533 4.533 4.731 -0.198 RESID 382 (I): C 173.501 173.501 174.156 -0.655 RESID 382 (I): CA 59.249 59.249 58.881 0.368 RESID 382 (I): CB 41.995 41.995 37.964 4.031 RESID 382 (I): H 8.788 8.788 8.406 0.382 RESID 383 (R): N 119.723 119.723 124.744 -5.021 RESID 383 (R): HA 4.608 4.608 4.964 -0.356 RESID 383 (R): C 173.979 173.979 175.113 -1.134 RESID 383 (R): CA 53.178 53.178 54.048 -0.870 RESID 383 (R): CB 31.724 31.724 33.507 -1.783 RESID 383 (R): H 8.500 8.500 8.667 -0.167 RESID 384 (S): N 110.386 110.386 113.604 -3.218 RESID 384 (S): HA 5.685 5.685 5.261 0.424 RESID 384 (S): C 174.791 174.791 173.121 1.670 RESID 384 (S): CA 54.419 54.419 56.612 -2.193 RESID 384 (S): CB 67.147 67.147 67.020 0.127 RESID 384 (S): H 7.700 7.700 8.366 -0.666 RESID 385 (G): N 106.738 106.738 105.807 0.931 RESID 385 (G): C 171.619 171.619 172.653 -1.034 RESID 385 (G): CA 45.904 45.904 45.908 -0.004 RESID 385 (G): H 8.360 8.360 8.266 0.094 RESID 386 (T): N 111.493 111.493 112.816 -1.323 RESID 386 (T): HA 4.604 4.604 4.710 -0.106 RESID 386 (T): C 175.600 175.600 175.949 -0.349 RESID 386 (T): CA 60.901 60.901 60.716 0.185 RESID 386 (T): CB 71.709 71.709 71.164 0.545 RESID 386 (T): H 9.274 9.274 8.161 1.113 RESID 387 (I): N 121.293 121.293 116.983 4.310 RESID 387 (I): HA 3.881 3.881 4.079 -0.198 RESID 387 (I): C 178.109 178.109 177.123 0.986 RESID 387 (I): CA 65.826 65.826 63.760 2.066 RESID 387 (I): CB 37.717 37.717 37.805 -0.088 RESID 387 (I): H 9.339 9.339 8.091 1.248 RESID 388 (N): N 117.358 117.358 118.708 -1.350 RESID 388 (N): HA 4.224 4.224 4.388 -0.164 RESID 388 (N): C 178.040 178.040 176.826 1.214 RESID 388 (N): CA 56.205 56.205 56.291 -0.086 RESID 388 (N): CB 37.719 37.719 38.582 -0.863 RESID 388 (N): H 8.162 8.162 7.972 0.190 RESID 389 (D): N 121.336 121.336 120.231 1.105 RESID 389 (D): HA 4.236 4.236 4.119 0.117 RESID 389 (D): C 177.813 177.813 177.383 0.430 RESID 389 (D): CA 57.639 57.639 56.248 1.391 RESID 389 (D): CB 40.497 40.497 40.403 0.094 RESID 389 (D): H 7.865 7.865 8.216 -0.351 RESID 390 (M): N 122.932 122.932 118.340 4.592 RESID 390 (M): HA 4.499 4.499 3.824 0.675 RESID 390 (M): C 178.081 178.081 177.811 0.270 RESID 390 (M): CA 58.402 58.402 59.052 -0.650 RESID 390 (M): CB 32.263 32.263 32.710 -0.447 RESID 390 (M): H 7.874 7.874 7.358 0.516 RESID 391 (K): N 118.764 118.764 119.738 -0.974 RESID 391 (K): HA 3.484 3.484 4.304 -0.820 RESID 391 (K): C 178.102 178.102 179.517 -1.415 RESID 391 (K): CA 60.070 60.070 59.228 0.842 RESID 391 (K): CB 32.468 32.468 31.788 0.680 RESID 391 (K): H 7.994 7.994 7.792 0.202 RESID 392 (R): N 118.974 118.974 119.858 -0.884 RESID 392 (R): HA 3.971 3.971 4.130 -0.159 RESID 392 (R): C 178.433 178.433 178.829 -0.396 RESID 392 (R): CA 59.485 59.485 58.899 0.586 RESID 392 (R): CB 30.282 30.282 29.931 0.351 RESID 392 (R): H 8.088 8.088 7.966 0.122 RESID 393 (Y): N 119.904 119.904 119.597 0.307 RESID 393 (Y): HA 4.017 4.017 4.179 -0.162 RESID 393 (Y): C 177.819 177.819 178.617 -0.798 RESID 393 (Y): CA 61.926 61.926 59.037 2.889 RESID 393 (Y): CB 39.373 39.373 37.388 1.985 RESID 393 (Y): H 8.058 8.058 8.092 -0.034 RESID 394 (Y): N 119.418 119.418 120.605 -1.187 RESID 394 (Y): HA 4.167 4.167 4.232 -0.065 RESID 394 (Y): C 177.920 177.920 177.436 0.484 RESID 394 (Y): CA 61.764 61.764 61.017 0.747 RESID 394 (Y): CB 39.162 39.162 38.400 0.762 RESID 394 (Y): H 7.846 7.846 8.857 -1.011 RESID 395 (N): N 117.373 117.373 117.788 -0.415 RESID 395 (N): HA 4.414 4.414 3.951 0.463 RESID 395 (N): C 176.906 176.906 177.377 -0.471 RESID 395 (N): CA 55.691 55.691 56.556 -0.865 RESID 395 (N): CB 38.472 38.472 38.079 0.393 RESID 395 (N): H 8.499 8.499 8.122 0.377 RESID 396 (N): N 118.101 118.101 117.440 0.661 RESID 396 (N): HA 4.531 4.531 4.504 0.027 RESID 396 (N): C 176.450 176.450 177.537 -1.087 RESID 396 (N): CA 54.775 54.775 55.452 -0.677 RESID 396 (N): CB 38.543 38.543 38.575 -0.032 RESID 396 (N): H 8.081 8.081 8.044 0.037 RESID 397 (Q): N 118.903 118.903 118.201 0.702 RESID 397 (Q): HA 3.977 3.977 4.152 -0.175 RESID 397 (Q): C 176.907 176.907 177.824 -0.917 RESID 397 (Q): CA 56.815 56.815 58.133 -1.318 RESID 397 (Q): CB 28.610 28.610 29.026 -0.416 RESID 397 (Q): H 7.772 7.772 7.864 -0.092 RESID 398 (Q): N 118.101 118.101 117.352 0.749 RESID 398 (Q): HA 3.920 3.920 4.041 -0.121 RESID 398 (Q): C 176.321 176.321 176.521 -0.200 RESID 398 (Q): CA 56.554 56.554 57.504 -0.950 RESID 398 (Q): CB 28.650 28.650 29.284 -0.634 RESID 398 (Q): H 7.854 7.854 8.039 -0.185 N HA C CA CB H RESID 294 (E): 1.378 -0.103 -1.906 -1.370 -0.255 -0.318 RESID 295 (R): 3.249 0.090 -0.767 -1.744 0.263 -0.351 RESID 296 (N): 0.924 0.067 -0.618 -1.585 0.025 0.371 RESID 297 (E): 2.946 0.223 -0.791 -0.076 0.113 0.450 RESID 298 (V): -0.518 -0.089 -0.489 0.764 0.587 -0.747 RESID 299 (K): -2.055 -0.296 0.701 0.887 0.324 0.083 RESID 300 (R): -0.706 -0.168 0.635 0.388 0.137 -0.021 RESID 301 (L): 2.335 -0.178 1.442 1.436 -0.148 0.095 RESID 302 (L): -2.207 -0.168 -0.604 0.681 -1.114 0.700 RESID 303 (A): -0.468 0.148 0.140 -0.945 0.387 -0.454 RESID 304 (S): 0.798 0.005 0.764 0.354 -0.008 -0.196 RESID 305 (R): 0.460 0.193 -0.308 -0.244 0.571 0.261 RESID 306 (N): 1.668 -0.065 -0.860 -0.010 -0.601 0.760 RESID 307 (S): -0.891 -0.229 1.200 1.601 -0.284 -0.248 RESID 308 (K): -1.059 -0.297 0.898 -0.181 -0.722 0.383 RESID 309 (E): -1.440 0.024 0.194 -0.847 0.285 -0.000 RESID 310 (L): 1.287 -0.056 1.152 0.396 0.189 0.366 RESID 311 (E): -1.592 0.079 -1.611 0.380 -0.515 0.245 RESID 312 (T): -6.849 -0.240 -1.280 -2.083 0.978 -0.549 RESID 313 (L): 2.862 0.260 1.437 -1.040 0.762 0.268 RESID 314 (I): 0.263 0.032 0.311 -0.202 0.425 0.179 RESID 315 (C): -1.144 0.479 -0.239 0.224 3.024 -0.035 RESID 316 (L): -5.860 0.758 0.410 -2.164 2.779 -0.192 RESID 317 (F): -7.077 -1.169 ----- 0.847 -1.904 -1.486 RESID 318 (P): ----- 0.636 -0.070 -0.809 2.144 ----- RESID 319 (L): 0.768 0.065 0.249 -0.950 4.442 0.743 RESID 320 (S): -1.248 0.157 -0.613 -0.328 0.122 0.593 RESID 321 (D): 2.260 -0.080 0.627 -0.111 -0.798 -0.188 RESID 322 (K): -0.652 -0.177 1.201 -0.394 -0.274 -0.048 RESID 323 (V): 1.813 -0.354 -1.414 2.828 -1.116 -0.008 RESID 324 (S): 2.971 0.215 ----- -1.052 0.182 -1.034 RESID 325 (P): ----- -0.214 -0.381 1.253 -0.032 ----- RESID 326 (S): -3.723 -0.039 0.492 0.930 -0.222 -0.119 RESID 327 (L): 2.394 0.072 1.013 0.026 1.841 -0.637 RESID 328 (I): 0.176 -0.209 -1.078 0.356 -0.587 -0.006 RESID 329 (C): 1.677 -0.259 -0.926 0.114 -0.223 0.867 RESID 330 (Q): -1.634 0.119 -1.039 0.119 0.265 0.141 RESID 331 (F): 1.282 0.443 0.439 -0.585 0.630 -0.285 RESID 332 (L): -0.699 -0.034 -0.414 -0.068 -0.625 0.613 RESID 333 (Q): -1.055 0.548 -0.154 0.060 2.528 -0.064 RESID 334 (E): -2.987 -0.026 -0.653 -0.278 1.038 0.663 RESID 335 (E): -1.773 0.042 -1.440 -0.245 -1.912 0.227 RESID 336 (I): -1.229 -0.264 0.043 -2.525 -2.638 -0.991 RESID 337 (H): -4.229 0.211 0.671 -0.389 -2.461 -0.938 RESID 338 (I): -1.312 0.522 0.241 -2.418 0.558 0.682 RESID 339 (N): 1.534 -0.093 1.443 1.592 0.815 1.362 RESID 340 (E): 9.671 -0.287 1.313 1.145 -0.167 0.148 RESID 341 (K): -1.818 -0.262 -1.046 -0.254 -1.605 0.890 RESID 342 (D): -2.306 -0.202 -0.122 -0.529 -0.217 -1.289 RESID 343 (I): 1.773 -0.536 0.075 2.074 0.403 0.152 RESID 344 (R): -0.922 0.044 0.115 -0.588 -0.688 0.076 RESID 345 (K): -0.750 -0.045 -0.954 -0.210 -0.018 -0.073 RESID 346 (I): -1.538 -0.572 0.382 1.847 0.809 -0.156 RESID 347 (L): -2.628 -0.154 0.827 -0.665 -0.352 0.586 RESID 348 (L): 1.577 -0.211 -0.212 1.283 -1.170 -0.062 RESID 349 (V): 0.195 -0.097 0.534 -2.189 -0.445 -0.148 RESID 350 (S): 3.274 -0.589 3.495 3.218 -0.979 0.097 RESID 351 (D): -1.200 -0.406 1.072 2.649 -0.478 0.836 RESID 352 (F): -5.181 -0.631 -0.070 0.893 1.770 -0.417 RESID 353 (N): -4.357 0.282 -0.373 0.106 0.792 -0.641 RESID 354 (G): -3.721 ----- 1.614 0.900 ----- -0.542 RESID 355 (A): -1.048 0.037 -0.448 0.654 0.939 0.343 RESID 356 (I): -4.917 -0.344 0.263 0.253 2.355 1.138 RESID 357 (I): -2.452 -0.127 -0.424 -0.414 -2.949 0.381 RESID 358 (I): -3.153 -0.527 0.090 1.022 1.106 0.542 RESID 359 (F): 0.939 0.818 -1.831 -4.252 2.264 0.543 RESID 360 (R): 0.190 -0.390 0.720 2.178 -1.664 -0.279 RESID 361 (D): -1.471 0.172 0.502 0.642 0.785 -0.198 RESID 362 (S): 1.209 -0.002 0.305 -0.329 -0.350 0.322 RESID 363 (K): 6.255 0.297 0.261 0.265 -0.459 0.773 RESID 364 (F): 5.351 -0.261 0.458 2.508 2.205 1.528 RESID 365 (A): -2.939 -0.548 -1.286 0.555 0.227 -0.057 RESID 366 (A): -2.742 -0.135 1.395 0.194 -0.304 -0.236 RESID 367 (K): -1.396 -0.064 0.475 -0.453 -0.431 -0.531 RESID 368 (M): -1.730 -0.004 0.276 -1.090 0.260 0.020 RESID 369 (L): -1.708 -0.236 0.052 0.999 0.325 0.159 RESID 370 (M): -0.506 0.037 0.000 0.292 0.671 -0.866 RESID 371 (I): 2.504 -0.168 -0.011 1.335 0.661 -0.089 RESID 372 (L): -3.809 -0.446 2.058 -0.271 -1.175 -0.344 RESID 373 (N): -0.842 -0.488 0.753 1.630 -0.240 -1.119 RESID 374 (G): 5.798 ----- 0.747 0.213 ----- 0.687 RESID 375 (S): 0.045 -0.453 -1.783 2.598 -0.666 -0.570 RESID 376 (Q): -1.370 -0.423 -0.055 -0.052 -1.603 0.093 RESID 377 (F): 0.663 -0.188 0.735 -2.510 -0.348 0.019 RESID 378 (Q): 4.821 -0.606 0.690 -0.276 -1.505 0.043 RESID 379 (G): -1.255 ----- 0.122 0.535 ----- 0.427 RESID 380 (K): 0.790 0.028 -0.250 -1.101 0.361 -0.423 RESID 381 (V): -2.504 -0.607 1.266 1.730 -0.453 -0.178 RESID 382 (I): -1.194 -0.198 -0.655 0.368 4.031 0.382 RESID 383 (R): -5.021 -0.356 -1.134 -0.870 -1.783 -0.167 RESID 384 (S): -3.218 0.424 1.670 -2.193 0.127 -0.666 RESID 385 (G): 0.931 ----- -1.034 -0.004 ----- 0.094 RESID 386 (T): -1.323 -0.106 -0.349 0.185 0.545 1.113 RESID 387 (I): 4.310 -0.198 0.986 2.066 -0.088 1.248 RESID 388 (N): -1.350 -0.164 1.214 -0.086 -0.863 0.190 RESID 389 (D): 1.105 0.117 0.430 1.391 0.094 -0.351 RESID 390 (M): 4.592 0.675 0.270 -0.650 -0.447 0.516 RESID 391 (K): -0.974 -0.820 -1.415 0.842 0.680 0.202 RESID 392 (R): -0.884 -0.159 -0.396 0.586 0.351 0.122 RESID 393 (Y): 0.307 -0.162 -0.798 2.889 1.985 -0.034 RESID 394 (Y): -1.187 -0.065 0.484 0.747 0.762 -1.011 RESID 395 (N): -0.415 0.463 -0.471 -0.865 0.393 0.377 RESID 396 (N): 0.661 0.027 -1.087 -0.677 -0.032 0.037 RESID 397 (Q): 0.702 -0.175 -0.917 -1.318 -0.416 -0.092 RESID 398 (Q): 0.749 -0.121 -0.200 -0.950 -0.634 -0.185 DATA CS_STAT_INFO N RMS: 2.761 ppm Count: 104 Average Difference: 0.298 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 110 Average Difference: 0.065 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.929 ppm Count: 104 Average Difference: -0.056 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 106 Average Difference: -0.114 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 102 Average Difference: -0.085 +/- 1.275 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 104 Average Difference: -0.039 +/- 0.562 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 122.530 2.552 RESID 293 (L): HA 4.292 4.292 4.555 -0.263 RESID 293 (L): C 177.442 177.442 178.214 -0.772 RESID 293 (L): CA 55.523 55.523 54.825 0.698 RESID 293 (L): CB 42.516 42.516 43.189 -0.673 RESID 293 (L): H 8.321 8.321 8.436 -0.115 RESID 294 (E): N 122.906 122.906 125.033 -2.127 RESID 294 (E): HA 4.069 4.069 3.919 0.150 RESID 294 (E): C 177.158 177.158 178.756 -1.598 RESID 294 (E): CA 58.307 58.307 60.806 -2.499 RESID 294 (E): CB 29.676 29.676 28.882 0.794 RESID 294 (E): H 8.521 8.521 9.074 -0.553 RESID 295 (R): N 120.270 120.270 116.238 4.032 RESID 295 (R): HA 4.131 4.131 4.009 0.122 RESID 295 (R): C 177.768 177.768 178.713 -0.945 RESID 295 (R): CA 58.082 58.082 59.586 -1.504 RESID 295 (R): CB 30.192 30.192 29.480 0.712 RESID 295 (R): H 8.327 8.327 8.664 -0.337 RESID 296 (N): N 118.639 118.639 118.178 0.461 RESID 296 (N): HA 4.554 4.554 4.604 -0.050 RESID 296 (N): C 176.830 176.830 177.644 -0.814 RESID 296 (N): CA 54.901 54.901 55.931 -1.030 RESID 296 (N): CB 38.115 38.115 38.300 -0.185 RESID 296 (N): H 8.257 8.257 8.078 0.179 RESID 297 (E): N 123.935 123.935 121.730 2.205 RESID 297 (E): HA 4.266 4.266 4.362 -0.096 RESID 297 (E): C 178.102 178.102 178.972 -0.870 RESID 297 (E): CA 58.897 58.897 59.337 -0.440 RESID 297 (E): CB 29.814 29.814 30.046 -0.232 RESID 297 (E): H 8.185 8.185 8.467 -0.282 RESID 298 (V): N 118.916 118.916 119.810 -0.894 RESID 298 (V): HA 3.399 3.399 3.545 -0.146 RESID 298 (V): C 177.131 177.131 177.671 -0.540 RESID 298 (V): CA 67.619 67.619 66.924 0.695 RESID 298 (V): CB 32.041 32.041 31.670 0.371 RESID 298 (V): H 8.095 8.095 8.957 -0.862 RESID 299 (K): N 117.791 117.791 119.828 -2.037 RESID 299 (K): HA 3.804 3.804 4.065 -0.261 RESID 299 (K): C 179.259 179.259 178.418 0.841 RESID 299 (K): CA 59.806 59.806 59.074 0.732 RESID 299 (K): CB 32.290 32.290 31.968 0.322 RESID 299 (K): H 7.771 7.771 7.816 -0.045 RESID 300 (R): N 119.032 119.032 119.738 -0.706 RESID 300 (R): HA 3.934 3.934 3.987 -0.053 RESID 300 (R): C 179.680 179.680 178.655 1.025 RESID 300 (R): CA 59.444 59.444 59.502 -0.058 RESID 300 (R): CB 30.190 30.190 30.015 0.175 RESID 300 (R): H 7.834 7.834 7.859 -0.025 RESID 301 (L): N 120.881 120.881 119.974 0.907 RESID 301 (L): HA 3.890 3.890 4.081 -0.191 RESID 301 (L): C 178.937 178.937 179.293 -0.356 RESID 301 (L): CA 58.067 58.067 58.004 0.063 RESID 301 (L): CB 42.051 42.051 41.532 0.519 RESID 301 (L): H 8.147 8.147 8.234 -0.087 RESID 302 (L): N 116.294 116.294 117.074 -0.780 RESID 302 (L): HA 3.874 3.874 3.939 -0.065 RESID 302 (L): C 177.360 177.360 178.259 -0.899 RESID 302 (L): CA 57.498 57.498 57.786 -0.288 RESID 302 (L): CB 41.506 41.506 41.972 -0.466 RESID 302 (L): H 8.331 8.331 7.768 0.563 RESID 303 (A): N 117.998 117.998 117.478 0.520 RESID 303 (A): HA 4.480 4.480 4.383 0.097 RESID 303 (A): C 177.554 177.554 177.883 -0.329 RESID 303 (A): CA 51.290 51.290 51.589 -0.299 RESID 303 (A): CB 19.810 19.810 19.858 -0.048 RESID 303 (A): H 7.109 7.109 7.602 -0.493 RESID 304 (S): N 114.833 114.833 115.454 -0.621 RESID 304 (S): HA 4.175 4.175 4.277 -0.102 RESID 304 (S): C 175.762 175.762 174.677 1.085 RESID 304 (S): CA 59.344 59.344 58.828 0.516 RESID 304 (S): CB 63.704 63.704 63.538 0.166 RESID 304 (S): H 7.265 7.265 7.894 -0.629 RESID 305 (R): N 125.370 125.370 126.436 -1.066 RESID 305 (R): HA 4.555 4.555 4.334 0.221 RESID 305 (R): C 175.442 175.442 176.143 -0.701 RESID 305 (R): CA 54.847 54.847 55.952 -1.105 RESID 305 (R): CB 30.415 30.415 30.273 0.142 RESID 305 (R): H 8.872 8.872 8.557 0.315 RESID 306 (N): N 120.536 120.536 120.330 0.206 RESID 306 (N): HA 4.774 4.774 4.628 0.146 RESID 306 (N): C 175.146 175.146 176.399 -1.253 RESID 306 (N): CA 52.434 52.434 53.458 -1.024 RESID 306 (N): CB 38.294 38.294 38.161 0.133 RESID 306 (N): H 8.367 8.367 7.809 0.558 RESID 307 (S): N 121.694 121.694 122.883 -1.189 RESID 307 (S): HA 4.090 4.090 4.377 -0.287 RESID 307 (S): C 175.970 175.970 174.894 1.076 RESID 307 (S): CA 61.484 61.484 60.107 1.377 RESID 307 (S): CB 62.850 62.850 62.884 -0.034 RESID 307 (S): H 8.656 8.656 8.654 0.002 RESID 308 (K): N 120.961 120.961 122.030 -1.069 RESID 308 (K): HA 4.115 4.115 4.159 -0.044 RESID 308 (K): C 178.999 178.999 177.849 1.150 RESID 308 (K): CA 58.606 58.606 58.911 -0.305 RESID 308 (K): CB 31.614 31.614 32.639 -1.025 RESID 308 (K): H 8.060 8.060 7.713 0.347 RESID 309 (E): N 118.377 118.377 119.626 -1.249 RESID 309 (E): HA 4.198 4.198 4.078 0.120 RESID 309 (E): C 178.136 178.136 178.306 -0.170 RESID 309 (E): CA 57.939 57.939 59.015 -1.076 RESID 309 (E): CB 30.115 30.115 29.651 0.464 RESID 309 (E): H 7.520 7.520 7.545 -0.025 RESID 310 (L): N 118.101 118.101 116.940 1.161 RESID 310 (L): HA 4.168 4.168 4.124 0.044 RESID 310 (L): C 179.112 179.112 177.729 1.383 RESID 310 (L): CA 56.583 56.583 56.868 -0.285 RESID 310 (L): CB 41.611 41.611 41.450 0.161 RESID 310 (L): H 7.741 7.741 7.511 0.230 RESID 311 (E): N 116.130 116.130 116.722 -0.592 RESID 311 (E): HA 4.342 4.342 4.285 0.057 RESID 311 (E): C 176.928 176.928 178.635 -1.707 RESID 311 (E): CA 58.216 58.216 58.339 -0.123 RESID 311 (E): CB 29.608 29.608 29.998 -0.390 RESID 311 (E): H 7.747 7.747 7.380 0.367 RESID 312 (T): N 106.131 106.131 116.160 -10.029 RESID 312 (T): HA 4.182 4.182 4.255 -0.073 RESID 312 (T): C 172.032 172.032 173.156 -1.124 RESID 312 (T): CA 61.539 61.539 63.876 -2.337 RESID 312 (T): CB 69.426 69.426 67.868 1.558 RESID 312 (T): H 7.446 7.446 8.034 -0.588 RESID 313 (L): N 120.178 120.178 115.463 4.715 RESID 313 (L): HA 5.869 5.869 5.106 0.763 RESID 313 (L): C 175.604 175.604 174.101 1.503 RESID 313 (L): CA 52.838 52.838 53.995 -1.157 RESID 313 (L): CB 46.851 46.851 45.754 1.097 RESID 313 (L): H 7.538 7.538 7.155 0.383 RESID 314 (I): N 113.990 113.990 111.962 2.028 RESID 314 (I): HA 4.717 4.717 4.638 0.079 RESID 314 (I): C 173.530 173.530 173.488 0.042 RESID 314 (I): CA 59.368 59.368 60.299 -0.931 RESID 314 (I): CB 42.319 42.319 42.000 0.319 RESID 314 (I): H 8.904 8.904 8.506 0.398 RESID 315 (C): N 117.755 117.755 119.507 -1.752 RESID 315 (C): HA 5.914 5.914 5.199 0.715 RESID 315 (C): C 174.153 174.153 174.423 -0.270 RESID 315 (C): CA 57.187 57.187 56.455 0.732 RESID 315 (C): CB 31.754 31.754 27.809 3.945 RESID 315 (C): H 9.021 9.021 8.808 0.213 RESID 316 (L): N 119.952 119.952 125.710 -5.758 RESID 316 (L): HA 5.363 5.363 4.274 1.089 RESID 316 (L): C 176.015 176.015 175.749 0.266 RESID 316 (L): CA 53.072 53.072 54.431 -1.359 RESID 316 (L): CB 45.891 45.891 41.748 4.143 RESID 316 (L): H 8.778 8.778 8.691 0.087 RESID 317 (F): N 116.116 116.116 121.034 -4.918 RESID 317 (F): HA 4.158 4.158 5.261 -1.103 RESID 317 (F): CA 55.594 55.594 54.416 1.178 RESID 317 (F): CB 37.765 37.765 38.989 -1.224 RESID 317 (F): H 7.827 7.827 8.673 -0.846 RESID 318 (P): HA 5.322 5.322 4.677 0.645 RESID 318 (P): C 175.163 175.163 175.183 -0.020 RESID 318 (P): CA 61.657 61.657 62.312 -0.654 RESID 318 (P): CB 34.356 34.356 31.697 2.659 RESID 319 (L): N 120.206 120.206 118.880 1.326 RESID 319 (L): HA 4.674 4.674 4.640 0.034 RESID 319 (L): C 176.806 176.806 175.907 0.899 RESID 319 (L): CA 52.817 52.817 53.139 -0.321 RESID 319 (L): CB 45.029 45.029 42.073 2.956 RESID 319 (L): H 8.365 8.365 7.674 0.691 RESID 320 (S): N 117.220 117.220 118.448 -1.228 RESID 320 (S): HA 4.475 4.475 4.380 0.095 RESID 320 (S): C 174.677 174.677 174.921 -0.244 RESID 320 (S): CA 57.768 57.768 58.756 -0.988 RESID 320 (S): CB 64.118 64.118 63.860 0.258 RESID 320 (S): H 8.652 8.652 8.569 0.083 RESID 321 (D): N 121.514 121.514 117.490 4.024 RESID 321 (D): HA 4.471 4.471 4.584 -0.113 RESID 321 (D): C 176.811 176.811 175.995 0.816 RESID 321 (D): CA 55.388 55.388 55.430 -0.042 RESID 321 (D): CB 40.060 40.060 40.643 -0.583 RESID 321 (D): H 8.587 8.587 8.580 0.007 RESID 322 (K): N 117.990 117.990 120.036 -2.046 RESID 322 (K): HA 4.331 4.331 4.507 -0.176 RESID 322 (K): C 176.804 176.804 175.396 1.408 RESID 322 (K): CA 55.545 55.545 55.711 -0.166 RESID 322 (K): CB 31.942 31.942 33.089 -1.147 RESID 322 (K): H 8.053 8.053 8.202 -0.149 RESID 323 (V): N 119.570 119.570 117.086 2.484 RESID 323 (V): HA 3.922 3.922 4.365 -0.443 RESID 323 (V): C 173.362 173.362 175.712 -2.350 RESID 323 (V): CA 63.294 63.294 60.518 2.776 RESID 323 (V): CB 32.410 32.410 32.923 -0.513 RESID 323 (V): H 7.333 7.333 7.771 -0.438 RESID 324 (S): N 118.908 118.908 116.148 2.760 RESID 324 (S): HA 5.104 5.104 4.872 0.232 RESID 324 (S): CA 55.114 55.114 56.152 -1.038 RESID 324 (S): CB 64.522 64.522 65.436 -0.914 RESID 324 (S): H 7.099 7.099 8.138 -1.039 RESID 325 (P): HA 4.038 4.038 4.134 -0.096 RESID 325 (P): C 178.107 178.107 178.434 -0.327 RESID 325 (P): CA 66.275 66.275 65.582 0.694 RESID 325 (P): CB 31.873 31.873 31.886 -0.013 RESID 326 (S): N 111.480 111.480 114.274 -2.794 RESID 326 (S): HA 4.179 4.179 4.263 -0.084 RESID 326 (S): C 176.897 176.897 176.859 0.038 RESID 326 (S): CA 61.731 61.731 61.276 0.455 RESID 326 (S): CB 62.211 62.211 62.464 -0.253 RESID 326 (S): H 8.172 8.172 8.373 -0.201 RESID 327 (L): N 123.898 123.898 122.681 1.217 RESID 327 (L): HA 4.311 4.311 4.042 0.269 RESID 327 (L): C 180.292 180.292 179.156 1.136 RESID 327 (L): CA 57.921 57.921 57.550 0.371 RESID 327 (L): CB 42.694 42.694 41.364 1.330 RESID 327 (L): H 7.751 7.751 8.130 -0.379 RESID 328 (I): N 119.411 119.411 119.874 -0.463 RESID 328 (I): HA 3.627 3.627 3.696 -0.069 RESID 328 (I): C 176.884 176.884 177.967 -1.083 RESID 328 (I): CA 65.153 65.153 65.416 -0.263 RESID 328 (I): CB 37.446 37.446 38.167 -0.721 RESID 328 (I): H 7.636 7.636 7.743 -0.107 RESID 329 (C): N 120.430 120.430 117.828 2.602 RESID 329 (C): HA 3.743 3.743 3.946 -0.203 RESID 329 (C): C 176.205 176.205 176.965 -0.760 RESID 329 (C): CA 63.564 63.564 63.742 -0.178 RESID 329 (C): CB 26.285 26.285 27.416 -1.131 RESID 329 (C): H 8.640 8.640 7.623 1.017 RESID 330 (Q): N 118.263 118.263 119.218 -0.955 RESID 330 (Q): HA 4.099 4.099 3.941 0.158 RESID 330 (Q): C 177.445 177.445 178.587 -1.142 RESID 330 (Q): CA 59.496 59.496 58.643 0.853 RESID 330 (Q): CB 28.469 28.469 28.111 0.358 RESID 330 (Q): H 8.213 8.213 8.074 0.139 RESID 331 (F): N 121.411 121.411 120.556 0.855 RESID 331 (F): HA 4.661 4.661 4.162 0.499 RESID 331 (F): C 177.475 177.475 177.455 0.020 RESID 331 (F): CA 60.181 60.181 60.961 -0.780 RESID 331 (F): CB 39.561 39.561 38.974 0.587 RESID 331 (F): H 7.806 7.806 8.211 -0.405 RESID 332 (L): N 119.016 119.016 119.786 -0.770 RESID 332 (L): HA 3.508 3.508 3.625 -0.117 RESID 332 (L): C 178.495 178.495 178.933 -0.438 RESID 332 (L): CA 57.545 57.545 57.834 -0.289 RESID 332 (L): CB 40.880 40.880 41.621 -0.741 RESID 332 (L): H 8.436 8.436 7.889 0.547 RESID 333 (Q): N 116.210 116.210 116.869 -0.659 RESID 333 (Q): HA 4.590 4.590 4.136 0.454 RESID 333 (Q): C 178.499 178.499 178.578 -0.079 RESID 333 (Q): CA 58.875 58.875 58.820 0.055 RESID 333 (Q): CB 30.846 30.846 28.525 2.321 RESID 333 (Q): H 8.236 8.236 8.624 -0.388 RESID 334 (E): N 117.050 117.050 119.793 -2.743 RESID 334 (E): HA 4.116 4.116 4.083 0.033 RESID 334 (E): C 177.407 177.407 177.658 -0.251 RESID 334 (E): CA 58.756 58.756 58.983 -0.227 RESID 334 (E): CB 30.518 30.518 29.687 0.831 RESID 334 (E): H 8.926 8.926 8.279 0.647 RESID 335 (E): N 114.950 114.950 115.893 -0.943 RESID 335 (E): HA 4.354 4.354 4.040 0.314 RESID 335 (E): C 176.873 176.873 177.701 -0.828 RESID 335 (E): CA 57.018 57.018 56.962 0.056 RESID 335 (E): CB 29.537 29.537 31.206 -1.669 RESID 335 (E): H 8.054 8.054 7.763 0.291 RESID 336 (I): N 115.649 115.649 115.108 0.541 RESID 336 (I): HA 3.895 3.895 3.954 -0.059 RESID 336 (I): C 175.873 175.873 175.603 0.270 RESID 336 (I): CA 58.097 58.097 61.072 -2.974 RESID 336 (I): CB 35.077 35.077 38.039 -2.962 RESID 336 (I): H 6.749 6.749 7.562 -0.813 RESID 337 (H): N 111.685 111.685 113.519 -1.834 RESID 337 (H): HA 4.520 4.520 4.376 0.144 RESID 337 (H): C 174.787 174.787 174.682 0.105 RESID 337 (H): CA 56.387 56.387 56.923 -0.536 RESID 337 (H): CB 24.947 24.947 26.366 -1.419 RESID 337 (H): H 6.652 6.652 7.271 -0.619 RESID 338 (I): N 118.069 118.069 119.725 -1.656 RESID 338 (I): HA 4.433 4.433 4.039 0.394 RESID 338 (I): C 175.031 175.031 175.163 -0.132 RESID 338 (I): CA 60.737 60.737 63.190 -2.453 RESID 338 (I): CB 38.861 38.861 38.842 0.019 RESID 338 (I): H 7.963 7.963 7.330 0.633 RESID 339 (N): N 123.991 123.991 122.493 1.498 RESID 339 (N): HA 4.691 4.691 4.846 -0.155 RESID 339 (N): C 176.381 176.381 175.255 1.126 RESID 339 (N): CA 53.296 53.296 51.552 1.744 RESID 339 (N): CB 40.570 40.570 40.804 -0.234 RESID 339 (N): H 9.222 9.222 8.092 1.130 RESID 340 (E): N 125.549 125.549 118.064 7.485 RESID 340 (E): HA 3.792 3.792 4.029 -0.237 RESID 340 (E): C 177.988 177.988 177.014 0.974 RESID 340 (E): CA 59.807 59.807 58.719 1.088 RESID 340 (E): CB 29.143 29.143 28.763 0.380 RESID 340 (E): H 8.971 8.971 8.756 0.215 RESID 341 (K): N 116.019 116.019 116.877 -0.858 RESID 341 (K): HA 4.117 4.117 4.360 -0.243 RESID 341 (K): C 177.283 177.283 178.167 -0.884 RESID 341 (K): CA 57.718 57.718 57.796 -0.078 RESID 341 (K): CB 31.650 31.650 33.471 -1.821 RESID 341 (K): H 8.424 8.424 7.660 0.764 RESID 342 (D): N 117.576 117.576 120.621 -3.045 RESID 342 (D): HA 4.444 4.444 4.689 -0.245 RESID 342 (D): C 175.454 175.454 175.143 0.311 RESID 342 (D): CA 56.002 56.002 56.562 -0.561 RESID 342 (D): CB 41.937 41.937 41.799 0.138 RESID 342 (D): H 7.908 7.908 9.314 -1.406 RESID 343 (I): N 120.515 120.515 117.953 2.562 RESID 343 (I): HA 3.875 3.875 4.544 -0.669 RESID 343 (I): C 174.966 174.966 174.667 0.299 RESID 343 (I): CA 61.101 61.101 58.462 2.639 RESID 343 (I): CB 39.931 39.931 40.461 -0.529 RESID 343 (I): H 7.480 7.480 7.222 0.258 RESID 344 (R): N 125.353 125.353 126.903 -1.550 RESID 344 (R): HA 4.291 4.291 4.221 0.070 RESID 344 (R): C 176.642 176.642 176.676 -0.034 RESID 344 (R): CA 57.550 57.550 57.038 0.512 RESID 344 (R): CB 30.848 30.848 30.974 -0.126 RESID 344 (R): H 9.063 9.063 8.629 0.434 RESID 345 (K): N 116.212 116.212 118.273 -2.061 RESID 345 (K): HA 4.417 4.417 4.414 0.003 RESID 345 (K): C 173.004 173.004 173.918 -0.914 RESID 345 (K): CA 55.873 55.873 55.700 0.173 RESID 345 (K): CB 36.582 36.582 35.009 1.573 RESID 345 (K): H 7.569 7.569 7.902 -0.333 RESID 346 (I): N 122.685 122.685 125.856 -3.171 RESID 346 (I): HA 4.731 4.731 4.297 0.434 RESID 346 (I): C 174.163 174.163 174.378 -0.215 RESID 346 (I): CA 60.843 60.843 59.899 0.944 RESID 346 (I): CB 40.816 40.816 38.339 2.478 RESID 346 (I): H 8.229 8.229 8.463 -0.234 RESID 347 (L): N 126.095 126.095 129.848 -3.753 RESID 347 (L): HA 4.775 4.775 4.756 0.019 RESID 347 (L): C 175.764 175.764 175.181 0.583 RESID 347 (L): CA 52.746 52.746 53.308 -0.562 RESID 347 (L): CB 45.364 45.364 43.419 1.945 RESID 347 (L): H 9.279 9.279 8.432 0.847 RESID 348 (L): N 122.946 122.946 125.214 -2.268 RESID 348 (L): HA 4.338 4.338 4.526 -0.188 RESID 348 (L): C 176.476 176.476 176.178 0.298 RESID 348 (L): CA 55.221 55.221 54.668 0.553 RESID 348 (L): CB 41.496 41.496 43.390 -1.894 RESID 348 (L): H 8.925 8.925 8.577 0.348 RESID 349 (V): N 123.378 123.378 127.224 -3.846 RESID 349 (V): HA 4.385 4.385 4.601 -0.216 RESID 349 (V): C 176.335 176.335 175.658 0.677 RESID 349 (V): CA 59.595 59.595 60.708 -1.113 RESID 349 (V): CB 31.100 31.100 31.502 -0.402 RESID 349 (V): H 8.637 8.637 9.050 -0.413 RESID 350 (S): N 124.152 124.152 120.551 3.601 RESID 350 (S): HA 3.907 3.907 4.631 -0.724 RESID 350 (S): C 177.518 177.518 174.245 3.273 RESID 350 (S): CA 62.261 62.261 58.279 3.982 RESID 350 (S): CB 62.301 62.301 62.942 -0.641 RESID 350 (S): H 8.755 8.755 9.047 -0.292 RESID 351 (D): N 119.224 119.224 118.958 0.266 RESID 351 (D): HA 3.964 3.964 4.232 -0.268 RESID 351 (D): C 174.721 174.721 174.024 0.697 RESID 351 (D): CA 56.162 56.162 53.241 2.921 RESID 351 (D): CB 40.102 40.102 40.704 -0.602 RESID 351 (D): H 9.011 9.011 8.007 1.004 RESID 352 (F): N 110.179 110.179 114.954 -4.775 RESID 352 (F): HA 3.983 3.983 4.581 -0.598 RESID 352 (F): C 173.268 173.268 173.654 -0.386 RESID 352 (F): CA 56.221 56.221 55.446 0.775 RESID 352 (F): CB 39.789 39.789 38.411 1.378 RESID 352 (F): H 6.702 6.702 7.152 -0.450 RESID 353 (N): N 114.980 114.980 119.645 -4.665 RESID 353 (N): HA 4.665 4.665 4.522 0.143 RESID 353 (N): C 174.360 174.360 175.238 -0.878 RESID 353 (N): CA 54.158 54.158 54.173 -0.015 RESID 353 (N): CB 37.889 37.889 37.268 0.621 RESID 353 (N): H 7.708 7.708 8.342 -0.634 RESID 354 (G): N 102.117 102.117 107.062 -4.945 RESID 354 (G): C 173.093 173.093 171.619 1.474 RESID 354 (G): CA 45.413 45.413 45.982 -0.569 RESID 354 (G): H 7.722 7.722 8.633 -0.911 RESID 355 (A): N 120.262 120.262 121.975 -1.713 RESID 355 (A): HA 5.055 5.055 5.180 -0.125 RESID 355 (A): C 174.731 174.731 174.902 -0.171 RESID 355 (A): CA 51.429 51.429 50.892 0.537 RESID 355 (A): CB 22.924 22.924 21.945 0.979 RESID 355 (A): H 8.785 8.785 8.451 0.334 RESID 356 (I): N 121.244 121.244 126.660 -5.416 RESID 356 (I): HA 4.711 4.711 4.897 -0.186 RESID 356 (I): C 174.154 174.154 173.623 0.531 RESID 356 (I): CA 60.570 60.570 60.021 0.549 RESID 356 (I): CB 41.943 41.943 39.467 2.476 RESID 356 (I): H 9.390 9.390 8.321 1.069 RESID 357 (I): N 127.255 127.255 127.239 0.016 RESID 357 (I): HA 4.433 4.433 4.687 -0.254 RESID 357 (I): C 174.004 174.004 174.196 -0.192 RESID 357 (I): CA 59.826 59.826 59.296 0.530 RESID 357 (I): CB 38.965 38.965 41.999 -3.034 RESID 357 (I): H 9.291 9.291 8.570 0.721 RESID 358 (I): N 124.623 124.623 123.558 1.065 RESID 358 (I): HA 4.293 4.293 4.656 -0.363 RESID 358 (I): C 176.052 176.052 176.266 -0.214 RESID 358 (I): CA 61.079 61.079 60.616 0.463 RESID 358 (I): CB 38.373 38.373 38.408 -0.035 RESID 358 (I): H 8.681 8.681 8.556 0.125 RESID 359 (F): N 126.100 126.100 126.791 -0.691 RESID 359 (F): HA 5.130 5.130 4.350 0.780 RESID 359 (F): C 175.355 175.355 177.383 -2.028 RESID 359 (F): CA 58.156 58.156 62.217 -4.061 RESID 359 (F): CB 41.592 41.592 39.433 2.159 RESID 359 (F): H 9.086 9.086 9.057 0.029 RESID 360 (R): N 115.935 115.935 114.008 1.927 RESID 360 (R): HA 4.068 4.068 4.430 -0.362 RESID 360 (R): C 175.099 175.099 174.217 0.882 RESID 360 (R): CA 58.594 58.594 56.677 1.917 RESID 360 (R): CB 30.664 30.664 32.585 -1.921 RESID 360 (R): H 8.268 8.268 8.543 -0.275 RESID 361 (D): N 113.892 113.892 117.977 -4.085 RESID 361 (D): HA 4.880 4.880 4.886 -0.006 RESID 361 (D): C 176.087 176.087 176.213 -0.126 RESID 361 (D): CA 53.329 53.329 52.975 0.354 RESID 361 (D): CB 44.131 44.131 43.784 0.347 RESID 361 (D): H 7.673 7.673 7.827 -0.154 RESID 362 (S): N 118.590 118.590 120.017 -1.427 RESID 362 (S): HA 4.310 4.310 4.386 -0.076 RESID 362 (S): C 176.600 176.600 176.463 0.137 RESID 362 (S): CA 60.739 60.739 61.006 -0.267 RESID 362 (S): CB 62.872 62.872 63.364 -0.492 RESID 362 (S): H 9.103 9.103 8.973 0.130 RESID 363 (K): N 125.872 125.872 121.348 4.524 RESID 363 (K): HA 4.134 4.134 4.031 0.103 RESID 363 (K): C 179.386 179.386 178.467 0.919 RESID 363 (K): CA 59.283 59.283 59.345 -0.062 RESID 363 (K): CB 31.491 31.491 32.390 -0.899 RESID 363 (K): H 8.332 8.332 8.549 -0.217 RESID 364 (F): N 123.145 123.145 120.090 3.055 RESID 364 (F): HA 3.968 3.968 4.227 -0.259 RESID 364 (F): C 177.819 177.819 176.456 1.363 RESID 364 (F): CA 61.588 61.588 59.245 2.343 RESID 364 (F): CB 39.963 39.963 38.968 0.995 RESID 364 (F): H 8.482 8.482 7.699 0.783 RESID 365 (A): N 119.451 119.451 121.893 -2.442 RESID 365 (A): HA 3.396 3.396 3.397 -0.001 RESID 365 (A): C 178.100 178.100 179.146 -1.046 RESID 365 (A): CA 55.584 55.584 55.133 0.451 RESID 365 (A): CB 18.265 18.265 17.993 0.272 RESID 365 (A): H 7.835 7.835 8.028 -0.193 RESID 366 (A): N 117.626 117.626 119.950 -2.324 RESID 366 (A): HA 4.033 4.033 3.949 0.084 RESID 366 (A): C 180.569 180.569 178.856 1.713 RESID 366 (A): CA 54.996 54.996 54.733 0.263 RESID 366 (A): CB 18.040 18.040 18.386 -0.346 RESID 366 (A): H 7.680 7.680 7.601 0.079 RESID 367 (K): N 118.273 118.273 119.713 -1.440 RESID 367 (K): HA 3.998 3.998 4.044 -0.046 RESID 367 (K): C 178.964 178.964 178.525 0.439 RESID 367 (K): CA 58.803 58.803 58.932 -0.129 RESID 367 (K): CB 32.106 32.106 32.460 -0.354 RESID 367 (K): H 7.302 7.302 7.739 -0.437 RESID 368 (M): N 117.578 117.578 119.268 -1.690 RESID 368 (M): HA 4.273 4.273 4.081 0.192 RESID 368 (M): C 178.167 178.167 177.679 0.488 RESID 368 (M): CA 55.734 55.734 56.828 -1.093 RESID 368 (M): CB 32.382 32.382 31.622 0.760 RESID 368 (M): H 7.785 7.785 7.776 0.009 RESID 369 (L): N 120.984 120.984 121.523 -0.539 RESID 369 (L): HA 3.786 3.786 3.749 0.037 RESID 369 (L): C 179.060 179.060 178.948 0.112 RESID 369 (L): CA 59.377 59.377 58.314 1.063 RESID 369 (L): CB 42.354 42.354 41.856 0.498 RESID 369 (L): H 8.197 8.197 7.746 0.451 RESID 370 (M): N 114.071 114.071 114.347 -0.276 RESID 370 (M): HA 4.277 4.277 4.207 0.070 RESID 370 (M): C 178.184 178.184 178.249 -0.065 RESID 370 (M): CA 57.627 57.627 57.299 0.328 RESID 370 (M): CB 32.543 32.543 31.928 0.615 RESID 370 (M): H 7.018 7.018 7.824 -0.806 RESID 371 (I): N 118.056 118.056 116.259 1.797 RESID 371 (I): HA 3.885 3.885 4.023 -0.138 RESID 371 (I): C 177.491 177.491 177.822 -0.331 RESID 371 (I): CA 63.571 63.571 61.800 1.771 RESID 371 (I): CB 38.716 38.716 37.663 1.053 RESID 371 (I): H 7.615 7.615 7.797 -0.182 RESID 372 (L): N 116.858 116.858 119.791 -2.933 RESID 372 (L): HA 4.100 4.100 4.419 -0.319 RESID 372 (L): C 178.360 178.360 176.347 2.013 RESID 372 (L): CA 55.929 55.929 55.728 0.201 RESID 372 (L): CB 42.309 42.309 43.455 -1.146 RESID 372 (L): H 8.160 8.160 8.250 -0.090 RESID 373 (N): N 117.015 117.015 116.224 0.791 RESID 373 (N): HA 4.348 4.348 4.672 -0.324 RESID 373 (N): C 175.671 175.671 174.917 0.754 RESID 373 (N): CA 55.793 55.793 54.344 1.449 RESID 373 (N): CB 38.434 38.434 38.764 -0.330 RESID 373 (N): H 7.058 7.058 7.932 -0.874 RESID 374 (G): N 116.878 116.878 111.900 4.978 RESID 374 (G): C 174.602 174.602 173.828 0.774 RESID 374 (G): CA 45.842 45.842 45.360 0.482 RESID 374 (G): H 9.053 9.053 8.189 0.864 RESID 375 (S): N 116.615 116.615 116.215 0.400 RESID 375 (S): HA 4.407 4.407 4.842 -0.435 RESID 375 (S): C 171.580 171.580 173.346 -1.766 RESID 375 (S): CA 59.280 59.280 56.933 2.347 RESID 375 (S): CB 64.303 64.303 65.279 -0.976 RESID 375 (S): H 7.666 7.666 8.311 -0.645 RESID 376 (Q): N 117.824 117.824 119.848 -2.024 RESID 376 (Q): HA 4.893 4.893 5.213 -0.320 RESID 376 (Q): C 175.033 175.033 174.822 0.211 RESID 376 (Q): CA 54.885 54.885 55.205 -0.320 RESID 376 (Q): CB 30.733 30.733 31.700 -0.967 RESID 376 (Q): H 8.381 8.381 8.452 -0.071 RESID 377 (F): N 124.095 124.095 122.891 1.204 RESID 377 (F): HA 4.472 4.472 4.800 -0.328 RESID 377 (F): C 174.760 174.760 175.192 -0.432 RESID 377 (F): CA 56.009 56.009 58.122 -2.113 RESID 377 (F): CB 41.519 41.519 43.087 -1.568 RESID 377 (F): H 8.974 8.974 9.460 -0.486 RESID 378 (Q): N 126.108 126.108 122.719 3.389 RESID 378 (Q): HA 3.505 3.505 3.952 -0.447 RESID 378 (Q): C 176.162 176.162 175.862 0.300 RESID 378 (Q): CA 56.570 56.570 56.547 0.022 RESID 378 (Q): CB 26.070 26.070 27.556 -1.486 RESID 378 (Q): H 9.139 9.139 9.090 0.049 RESID 379 (G): N 103.132 103.132 102.875 0.257 RESID 379 (G): C 173.587 173.587 173.676 -0.089 RESID 379 (G): CA 45.382 45.382 45.080 0.302 RESID 379 (G): H 8.580 8.580 8.110 0.470 RESID 380 (K): N 119.783 119.783 119.526 0.257 RESID 380 (K): HA 4.697 4.697 4.786 -0.089 RESID 380 (K): C 174.500 174.500 175.120 -0.620 RESID 380 (K): CA 54.019 54.019 54.043 -0.024 RESID 380 (K): CB 35.919 35.919 35.783 0.136 RESID 380 (K): H 7.457 7.457 7.777 -0.320 RESID 381 (V): N 121.517 121.517 122.176 -0.659 RESID 381 (V): HA 4.294 4.294 4.673 -0.379 RESID 381 (V): C 176.729 176.729 175.267 1.462 RESID 381 (V): CA 63.176 63.176 61.779 1.397 RESID 381 (V): CB 32.073 32.073 32.362 -0.289 RESID 381 (V): H 8.256 8.256 8.479 -0.223 RESID 382 (I): N 124.746 124.746 124.581 0.165 RESID 382 (I): HA 4.533 4.533 4.668 -0.135 RESID 382 (I): C 173.501 173.501 174.106 -0.605 RESID 382 (I): CA 59.249 59.249 59.165 0.084 RESID 382 (I): CB 41.995 41.995 38.392 3.603 RESID 382 (I): H 8.788 8.788 8.140 0.648 RESID 383 (R): N 119.723 119.723 124.169 -4.446 RESID 383 (R): HA 4.608 4.608 4.776 -0.168 RESID 383 (R): C 173.979 173.979 174.094 -0.115 RESID 383 (R): CA 53.178 53.178 54.322 -1.144 RESID 383 (R): CB 31.724 31.724 33.505 -1.781 RESID 383 (R): H 8.500 8.500 8.565 -0.065 RESID 384 (S): N 110.386 110.386 114.689 -4.303 RESID 384 (S): HA 5.685 5.685 4.746 0.939 RESID 384 (S): C 174.791 174.791 173.647 1.144 RESID 384 (S): CA 54.419 54.419 56.351 -1.932 RESID 384 (S): CB 67.147 67.147 65.200 1.947 RESID 384 (S): H 7.700 7.700 8.342 -0.642 RESID 385 (G): N 106.738 106.738 108.096 -1.358 RESID 385 (G): C 171.619 171.619 172.869 -1.250 RESID 385 (G): CA 45.904 45.904 45.846 0.058 RESID 385 (G): H 8.360 8.360 8.132 0.228 RESID 386 (T): N 111.493 111.493 112.591 -1.098 RESID 386 (T): HA 4.604 4.604 4.884 -0.280 RESID 386 (T): C 175.600 175.600 176.027 -0.427 RESID 386 (T): CA 60.901 60.901 60.550 0.351 RESID 386 (T): CB 71.709 71.709 71.538 0.171 RESID 386 (T): H 9.274 9.274 9.282 -0.008 RESID 387 (I): N 121.293 121.293 117.764 3.529 RESID 387 (I): HA 3.881 3.881 3.995 -0.114 RESID 387 (I): C 178.109 178.109 177.307 0.802 RESID 387 (I): CA 65.826 65.826 63.191 2.635 RESID 387 (I): CB 37.717 37.717 36.889 0.827 RESID 387 (I): H 9.339 9.339 8.325 1.014 RESID 388 (N): N 117.358 117.358 119.382 -2.024 RESID 388 (N): HA 4.224 4.224 4.414 -0.190 RESID 388 (N): C 178.040 178.040 176.522 1.518 RESID 388 (N): CA 56.205 56.205 56.660 -0.455 RESID 388 (N): CB 37.719 37.719 38.594 -0.875 RESID 388 (N): H 8.162 8.162 8.243 -0.081 RESID 389 (D): N 121.336 121.336 120.041 1.295 RESID 389 (D): HA 4.236 4.236 4.451 -0.215 RESID 389 (D): C 177.813 177.813 178.091 -0.278 RESID 389 (D): CA 57.639 57.639 57.122 0.517 RESID 389 (D): CB 40.497 40.497 40.808 -0.311 RESID 389 (D): H 7.865 7.865 8.133 -0.268 RESID 390 (M): N 122.932 122.932 117.307 5.625 RESID 390 (M): HA 4.499 4.499 4.116 0.383 RESID 390 (M): C 178.081 178.081 177.986 0.095 RESID 390 (M): CA 58.402 58.402 58.774 -0.372 RESID 390 (M): CB 32.263 32.263 32.922 -0.659 RESID 390 (M): H 7.874 7.874 7.513 0.361 RESID 391 (K): N 118.764 118.764 120.350 -1.586 RESID 391 (K): HA 3.484 3.484 4.413 -0.929 RESID 391 (K): C 178.102 178.102 179.481 -1.379 RESID 391 (K): CA 60.070 60.070 59.321 0.749 RESID 391 (K): CB 32.468 32.468 32.066 0.402 RESID 391 (K): H 7.994 7.994 7.991 0.003 RESID 392 (R): N 118.974 118.974 120.431 -1.457 RESID 392 (R): HA 3.971 3.971 4.125 -0.154 RESID 392 (R): C 178.433 178.433 178.834 -0.401 RESID 392 (R): CA 59.485 59.485 58.619 0.866 RESID 392 (R): CB 30.282 30.282 29.702 0.580 RESID 392 (R): H 8.088 8.088 8.238 -0.150 RESID 393 (Y): N 119.904 119.904 119.665 0.239 RESID 393 (Y): HA 4.017 4.017 4.120 -0.103 RESID 393 (Y): C 177.819 177.819 178.120 -0.301 RESID 393 (Y): CA 61.926 61.926 61.061 0.865 RESID 393 (Y): CB 39.373 39.373 37.777 1.596 RESID 393 (Y): H 8.058 8.058 8.147 -0.089 RESID 394 (Y): N 119.418 119.418 119.915 -0.497 RESID 394 (Y): HA 4.167 4.167 4.026 0.141 RESID 394 (Y): C 177.920 177.920 177.304 0.616 RESID 394 (Y): CA 61.764 61.764 60.462 1.302 RESID 394 (Y): CB 39.162 39.162 38.148 1.014 RESID 394 (Y): H 7.846 7.846 8.326 -0.480 RESID 395 (N): N 117.373 117.373 118.201 -0.828 RESID 395 (N): HA 4.414 4.414 3.938 0.476 RESID 395 (N): C 176.906 176.906 177.289 -0.383 RESID 395 (N): CA 55.691 55.691 56.588 -0.897 RESID 395 (N): CB 38.472 38.472 38.005 0.467 RESID 395 (N): H 8.499 8.499 8.056 0.443 RESID 396 (N): N 118.101 118.101 117.671 0.430 RESID 396 (N): HA 4.531 4.531 4.470 0.061 RESID 396 (N): C 176.450 176.450 177.524 -1.074 RESID 396 (N): CA 54.775 54.775 55.523 -0.747 RESID 396 (N): CB 38.543 38.543 38.520 0.023 RESID 396 (N): H 8.081 8.081 8.031 0.050 RESID 397 (Q): N 118.903 118.903 118.789 0.114 RESID 397 (Q): HA 3.977 3.977 4.147 -0.170 RESID 397 (Q): C 176.907 176.907 177.797 -0.890 RESID 397 (Q): CA 56.815 56.815 58.022 -1.207 RESID 397 (Q): CB 28.610 28.610 28.499 0.111 RESID 397 (Q): H 7.772 7.772 7.732 0.040 RESID 398 (Q): N 118.101 118.101 116.651 1.450 RESID 398 (Q): HA 3.920 3.920 4.128 -0.208 RESID 398 (Q): C 176.321 176.321 176.120 0.201 RESID 398 (Q): CA 56.554 56.554 56.844 -0.290 RESID 398 (Q): CB 28.650 28.650 29.293 -0.643 RESID 398 (Q): H 7.854 7.854 7.974 -0.120 N HA C CA CB H RESID 294 (E): -2.127 0.150 -1.598 -2.499 0.794 -0.553 RESID 295 (R): 4.032 0.122 -0.945 -1.504 0.712 -0.337 RESID 296 (N): 0.461 -0.050 -0.814 -1.030 -0.185 0.179 RESID 297 (E): 2.205 -0.096 -0.870 -0.440 -0.232 -0.282 RESID 298 (V): -0.894 -0.146 -0.540 0.695 0.371 -0.862 RESID 299 (K): -2.037 -0.261 0.841 0.732 0.322 -0.045 RESID 300 (R): -0.706 -0.053 1.025 -0.058 0.175 -0.025 RESID 301 (L): 0.907 -0.191 -0.356 0.063 0.519 -0.087 RESID 302 (L): -0.780 -0.065 -0.899 -0.288 -0.466 0.563 RESID 303 (A): 0.520 0.097 -0.329 -0.299 -0.048 -0.493 RESID 304 (S): -0.621 -0.102 1.085 0.516 0.166 -0.629 RESID 305 (R): -1.066 0.221 -0.701 -1.105 0.142 0.315 RESID 306 (N): 0.206 0.146 -1.253 -1.024 0.133 0.558 RESID 307 (S): -1.189 -0.287 1.076 1.377 -0.034 0.002 RESID 308 (K): -1.069 -0.044 1.150 -0.305 -1.025 0.347 RESID 309 (E): -1.249 0.120 -0.170 -1.076 0.464 -0.025 RESID 310 (L): 1.161 0.044 1.383 -0.285 0.161 0.230 RESID 311 (E): -0.592 0.057 -1.707 -0.123 -0.390 0.367 RESID 312 (T): -10.029 -0.073 -1.124 -2.337 1.558 -0.588 RESID 313 (L): 4.715 0.763 1.503 -1.157 1.097 0.383 RESID 314 (I): 2.028 0.079 0.042 -0.931 0.319 0.398 RESID 315 (C): -1.752 0.715 -0.270 0.732 3.945 0.213 RESID 316 (L): -5.758 1.089 0.266 -1.359 4.143 0.087 RESID 317 (F): -4.918 -1.103 ----- 1.178 -1.224 -0.846 RESID 318 (P): ----- 0.645 -0.020 -0.654 2.659 ----- RESID 319 (L): 1.326 0.034 0.899 -0.321 2.956 0.691 RESID 320 (S): -1.228 0.095 -0.244 -0.988 0.258 0.083 RESID 321 (D): 4.024 -0.113 0.816 -0.042 -0.583 0.007 RESID 322 (K): -2.046 -0.176 1.408 -0.166 -1.147 -0.149 RESID 323 (V): 2.484 -0.443 -2.350 2.776 -0.513 -0.438 RESID 324 (S): 2.760 0.232 ----- -1.038 -0.914 -1.039 RESID 325 (P): ----- -0.096 -0.327 0.694 -0.013 ----- RESID 326 (S): -2.794 -0.084 0.038 0.455 -0.253 -0.201 RESID 327 (L): 1.217 0.269 1.136 0.371 1.330 -0.379 RESID 328 (I): -0.463 -0.069 -1.083 -0.263 -0.721 -0.107 RESID 329 (C): 2.602 -0.203 -0.760 -0.178 -1.131 1.017 RESID 330 (Q): -0.955 0.158 -1.142 0.853 0.358 0.139 RESID 331 (F): 0.855 0.499 0.020 -0.780 0.587 -0.405 RESID 332 (L): -0.770 -0.117 -0.438 -0.289 -0.741 0.547 RESID 333 (Q): -0.659 0.454 -0.079 0.055 2.321 -0.388 RESID 334 (E): -2.743 0.033 -0.251 -0.227 0.831 0.647 RESID 335 (E): -0.943 0.314 -0.828 0.056 -1.669 0.291 RESID 336 (I): 0.541 -0.059 0.270 -2.974 -2.962 -0.813 RESID 337 (H): -1.834 0.144 0.105 -0.536 -1.419 -0.619 RESID 338 (I): -1.656 0.394 -0.132 -2.453 0.019 0.633 RESID 339 (N): 1.498 -0.155 1.126 1.744 -0.234 1.130 RESID 340 (E): 7.485 -0.237 0.974 1.088 0.380 0.215 RESID 341 (K): -0.858 -0.243 -0.884 -0.078 -1.821 0.764 RESID 342 (D): -3.045 -0.245 0.311 -0.561 0.138 -1.406 RESID 343 (I): 2.562 -0.669 0.299 2.639 -0.529 0.258 RESID 344 (R): -1.550 0.070 -0.034 0.512 -0.126 0.434 RESID 345 (K): -2.061 0.003 -0.914 0.173 1.573 -0.333 RESID 346 (I): -3.171 0.434 -0.215 0.944 2.478 -0.234 RESID 347 (L): -3.753 0.019 0.583 -0.562 1.945 0.847 RESID 348 (L): -2.268 -0.188 0.298 0.553 -1.894 0.348 RESID 349 (V): -3.846 -0.216 0.677 -1.113 -0.402 -0.413 RESID 350 (S): 3.601 -0.724 3.273 3.982 -0.641 -0.292 RESID 351 (D): 0.266 -0.268 0.697 2.921 -0.602 1.004 RESID 352 (F): -4.775 -0.598 -0.386 0.775 1.378 -0.450 RESID 353 (N): -4.665 0.143 -0.878 -0.015 0.621 -0.634 RESID 354 (G): -4.945 ----- 1.474 -0.569 ----- -0.911 RESID 355 (A): -1.713 -0.125 -0.171 0.537 0.979 0.334 RESID 356 (I): -5.416 -0.186 0.531 0.549 2.476 1.069 RESID 357 (I): 0.016 -0.254 -0.192 0.530 -3.034 0.721 RESID 358 (I): 1.065 -0.363 -0.214 0.463 -0.035 0.125 RESID 359 (F): -0.691 0.780 -2.028 -4.061 2.159 0.029 RESID 360 (R): 1.927 -0.362 0.882 1.917 -1.921 -0.275 RESID 361 (D): -4.085 -0.006 -0.126 0.354 0.347 -0.154 RESID 362 (S): -1.427 -0.076 0.137 -0.267 -0.492 0.130 RESID 363 (K): 4.524 0.103 0.919 -0.062 -0.899 -0.217 RESID 364 (F): 3.055 -0.259 1.363 2.343 0.995 0.783 RESID 365 (A): -2.442 -0.001 -1.046 0.451 0.272 -0.193 RESID 366 (A): -2.324 0.084 1.713 0.263 -0.346 0.079 RESID 367 (K): -1.440 -0.046 0.439 -0.129 -0.354 -0.437 RESID 368 (M): -1.690 0.192 0.488 -1.093 0.760 0.009 RESID 369 (L): -0.539 0.037 0.112 1.063 0.498 0.451 RESID 370 (M): -0.276 0.070 -0.065 0.328 0.615 -0.806 RESID 371 (I): 1.797 -0.138 -0.331 1.771 1.053 -0.182 RESID 372 (L): -2.933 -0.319 2.013 0.201 -1.146 -0.090 RESID 373 (N): 0.791 -0.324 0.754 1.449 -0.330 -0.874 RESID 374 (G): 4.978 ----- 0.774 0.482 ----- 0.864 RESID 375 (S): 0.400 -0.435 -1.766 2.347 -0.976 -0.645 RESID 376 (Q): -2.024 -0.320 0.211 -0.320 -0.967 -0.071 RESID 377 (F): 1.204 -0.328 -0.432 -2.113 -1.568 -0.486 RESID 378 (Q): 3.389 -0.447 0.300 0.022 -1.486 0.049 RESID 379 (G): 0.257 ----- -0.089 0.302 ----- 0.470 RESID 380 (K): 0.257 -0.089 -0.620 -0.024 0.136 -0.320 RESID 381 (V): -0.659 -0.379 1.462 1.397 -0.289 -0.223 RESID 382 (I): 0.165 -0.135 -0.605 0.084 3.603 0.648 RESID 383 (R): -4.446 -0.168 -0.115 -1.144 -1.781 -0.065 RESID 384 (S): -4.303 0.939 1.144 -1.932 1.947 -0.642 RESID 385 (G): -1.358 ----- -1.250 0.058 ----- 0.228 RESID 386 (T): -1.098 -0.280 -0.427 0.351 0.171 -0.008 RESID 387 (I): 3.529 -0.114 0.802 2.635 0.827 1.014 RESID 388 (N): -2.024 -0.190 1.518 -0.455 -0.875 -0.081 RESID 389 (D): 1.295 -0.215 -0.278 0.517 -0.311 -0.268 RESID 390 (M): 5.625 0.383 0.095 -0.372 -0.659 0.361 RESID 391 (K): -1.586 -0.929 -1.379 0.749 0.402 0.003 RESID 392 (R): -1.457 -0.154 -0.401 0.866 0.580 -0.150 RESID 393 (Y): 0.239 -0.103 -0.301 0.865 1.596 -0.089 RESID 394 (Y): -0.497 0.141 0.616 1.302 1.014 -0.480 RESID 395 (N): -0.828 0.476 -0.383 -0.897 0.467 0.443 RESID 396 (N): 0.430 0.061 -1.074 -0.747 0.023 0.050 RESID 397 (Q): 0.114 -0.170 -0.890 -1.207 0.111 0.040 RESID 398 (Q): 1.450 -0.208 0.201 -0.290 -0.643 -0.120 DATA CS_STAT_INFO N RMS: 2.721 ppm Count: 104 Average Difference: 0.428 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 110 Average Difference: 0.039 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.938 ppm Count: 104 Average Difference: -0.017 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 106 Average Difference: -0.057 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 102 Average Difference: -0.149 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 104 Average Difference: 0.004 +/- 0.509 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 117.112 7.970 RESID 293 (L): HA 4.292 4.292 4.826 -0.534 RESID 293 (L): C 177.442 177.442 177.143 0.299 RESID 293 (L): CA 55.523 55.523 54.518 1.005 RESID 293 (L): CB 42.516 42.516 41.874 0.642 RESID 293 (L): H 8.321 8.321 7.741 0.580 RESID 294 (E): N 122.906 122.906 123.118 -0.212 RESID 294 (E): HA 4.069 4.069 4.036 0.033 RESID 294 (E): C 177.158 177.158 178.796 -1.638 RESID 294 (E): CA 58.307 58.307 59.669 -1.362 RESID 294 (E): CB 29.676 29.676 28.796 0.880 RESID 294 (E): H 8.521 8.521 8.733 -0.212 RESID 295 (R): N 120.270 120.270 117.967 2.303 RESID 295 (R): HA 4.131 4.131 4.008 0.123 RESID 295 (R): C 177.768 177.768 178.633 -0.865 RESID 295 (R): CA 58.082 58.082 59.795 -1.713 RESID 295 (R): CB 30.192 30.192 29.873 0.319 RESID 295 (R): H 8.327 8.327 8.550 -0.223 RESID 296 (N): N 118.639 118.639 118.088 0.551 RESID 296 (N): HA 4.554 4.554 4.565 -0.011 RESID 296 (N): C 176.830 176.830 177.382 -0.552 RESID 296 (N): CA 54.901 54.901 55.988 -1.087 RESID 296 (N): CB 38.115 38.115 38.235 -0.120 RESID 296 (N): H 8.257 8.257 7.816 0.441 RESID 297 (E): N 123.935 123.935 121.302 2.633 RESID 297 (E): HA 4.266 4.266 4.104 0.162 RESID 297 (E): C 178.102 178.102 179.050 -0.948 RESID 297 (E): CA 58.897 58.897 59.409 -0.512 RESID 297 (E): CB 29.814 29.814 29.559 0.255 RESID 297 (E): H 8.185 8.185 7.527 0.658 RESID 298 (V): N 118.916 118.916 120.527 -1.611 RESID 298 (V): HA 3.399 3.399 3.496 -0.097 RESID 298 (V): C 177.131 177.131 177.574 -0.443 RESID 298 (V): CA 67.619 67.619 66.942 0.677 RESID 298 (V): CB 32.041 32.041 31.407 0.635 RESID 298 (V): H 8.095 8.095 8.558 -0.463 RESID 299 (K): N 117.791 117.791 119.502 -1.711 RESID 299 (K): HA 3.804 3.804 3.881 -0.077 RESID 299 (K): C 179.259 179.259 178.904 0.355 RESID 299 (K): CA 59.806 59.806 59.821 -0.015 RESID 299 (K): CB 32.290 32.290 32.255 0.035 RESID 299 (K): H 7.771 7.771 7.733 0.038 RESID 300 (R): N 119.032 119.032 118.654 0.378 RESID 300 (R): HA 3.934 3.934 4.115 -0.181 RESID 300 (R): C 179.680 179.680 179.159 0.521 RESID 300 (R): CA 59.444 59.444 58.526 0.918 RESID 300 (R): CB 30.190 30.190 29.922 0.268 RESID 300 (R): H 7.834 7.834 7.850 -0.016 RESID 301 (L): N 120.881 120.881 118.873 2.008 RESID 301 (L): HA 3.890 3.890 4.122 -0.232 RESID 301 (L): C 178.937 178.937 177.713 1.224 RESID 301 (L): CA 58.067 58.067 56.772 1.295 RESID 301 (L): CB 42.051 42.051 42.232 -0.181 RESID 301 (L): H 8.147 8.147 8.007 0.140 RESID 302 (L): N 116.294 116.294 118.132 -1.838 RESID 302 (L): HA 3.874 3.874 4.102 -0.228 RESID 302 (L): C 177.360 177.360 177.877 -0.517 RESID 302 (L): CA 57.498 57.498 56.328 1.170 RESID 302 (L): CB 41.506 41.506 42.830 -1.324 RESID 302 (L): H 8.331 8.331 7.802 0.529 RESID 303 (A): N 117.998 117.998 119.491 -1.493 RESID 303 (A): HA 4.480 4.480 4.239 0.241 RESID 303 (A): C 177.554 177.554 177.699 -0.145 RESID 303 (A): CA 51.290 51.290 52.549 -1.259 RESID 303 (A): CB 19.810 19.810 19.203 0.607 RESID 303 (A): H 7.109 7.109 7.580 -0.471 RESID 304 (S): N 114.833 114.833 114.154 0.679 RESID 304 (S): HA 4.175 4.175 4.191 -0.016 RESID 304 (S): C 175.762 175.762 175.091 0.671 RESID 304 (S): CA 59.344 59.344 58.829 0.515 RESID 304 (S): CB 63.704 63.704 63.626 0.078 RESID 304 (S): H 7.265 7.265 7.689 -0.424 RESID 305 (R): N 125.370 125.370 125.357 0.013 RESID 305 (R): HA 4.555 4.555 4.260 0.295 RESID 305 (R): C 175.442 175.442 176.567 -1.125 RESID 305 (R): CA 54.847 54.847 56.447 -1.600 RESID 305 (R): CB 30.415 30.415 30.525 -0.110 RESID 305 (R): H 8.872 8.872 8.542 0.330 RESID 306 (N): N 120.536 120.536 120.074 0.462 RESID 306 (N): HA 4.774 4.774 4.636 0.138 RESID 306 (N): C 175.146 175.146 176.464 -1.318 RESID 306 (N): CA 52.434 52.434 53.330 -0.896 RESID 306 (N): CB 38.294 38.294 38.091 0.203 RESID 306 (N): H 8.367 8.367 7.828 0.539 RESID 307 (S): N 121.694 121.694 122.885 -1.191 RESID 307 (S): HA 4.090 4.090 4.366 -0.276 RESID 307 (S): C 175.970 175.970 174.952 1.018 RESID 307 (S): CA 61.484 61.484 60.218 1.266 RESID 307 (S): CB 62.850 62.850 62.963 -0.113 RESID 307 (S): H 8.656 8.656 8.586 0.070 RESID 308 (K): N 120.961 120.961 121.676 -0.715 RESID 308 (K): HA 4.115 4.115 4.153 -0.038 RESID 308 (K): C 178.999 178.999 177.848 1.151 RESID 308 (K): CA 58.606 58.606 58.699 -0.093 RESID 308 (K): CB 31.614 31.614 32.634 -1.020 RESID 308 (K): H 8.060 8.060 7.784 0.276 RESID 309 (E): N 118.377 118.377 119.706 -1.329 RESID 309 (E): HA 4.198 4.198 4.112 0.086 RESID 309 (E): C 178.136 178.136 178.097 0.039 RESID 309 (E): CA 57.939 57.939 58.995 -1.056 RESID 309 (E): CB 30.115 30.115 29.745 0.370 RESID 309 (E): H 7.520 7.520 7.548 -0.028 RESID 310 (L): N 118.101 118.101 118.277 -0.176 RESID 310 (L): HA 4.168 4.168 4.110 0.058 RESID 310 (L): C 179.112 179.112 177.844 1.268 RESID 310 (L): CA 56.583 56.583 56.722 -0.139 RESID 310 (L): CB 41.611 41.611 41.261 0.350 RESID 310 (L): H 7.741 7.741 7.499 0.242 RESID 311 (E): N 116.130 116.130 117.301 -1.171 RESID 311 (E): HA 4.342 4.342 4.333 0.009 RESID 311 (E): C 176.928 176.928 178.611 -1.683 RESID 311 (E): CA 58.216 58.216 58.070 0.146 RESID 311 (E): CB 29.608 29.608 30.018 -0.410 RESID 311 (E): H 7.747 7.747 7.684 0.063 RESID 312 (T): N 106.131 106.131 117.237 -11.106 RESID 312 (T): HA 4.182 4.182 4.254 -0.072 RESID 312 (T): C 172.032 172.032 173.492 -1.460 RESID 312 (T): CA 61.539 61.539 63.514 -1.974 RESID 312 (T): CB 69.426 69.426 67.230 2.196 RESID 312 (T): H 7.446 7.446 8.013 -0.567 RESID 313 (L): N 120.178 120.178 115.421 4.757 RESID 313 (L): HA 5.869 5.869 5.406 0.463 RESID 313 (L): C 175.604 175.604 174.085 1.519 RESID 313 (L): CA 52.838 52.838 54.282 -1.444 RESID 313 (L): CB 46.851 46.851 45.700 1.151 RESID 313 (L): H 7.538 7.538 7.612 -0.074 RESID 314 (I): N 113.990 113.990 112.315 1.675 RESID 314 (I): HA 4.717 4.717 4.737 -0.020 RESID 314 (I): C 173.530 173.530 173.449 0.081 RESID 314 (I): CA 59.368 59.368 59.252 0.116 RESID 314 (I): CB 42.319 42.319 42.192 0.127 RESID 314 (I): H 8.904 8.904 8.514 0.390 RESID 315 (C): N 117.755 117.755 119.056 -1.301 RESID 315 (C): HA 5.914 5.914 5.380 0.534 RESID 315 (C): C 174.153 174.153 174.346 -0.193 RESID 315 (C): CA 57.187 57.187 55.492 1.695 RESID 315 (C): CB 31.754 31.754 28.093 3.661 RESID 315 (C): H 9.021 9.021 8.955 0.066 RESID 316 (L): N 119.952 119.952 127.047 -7.095 RESID 316 (L): HA 5.363 5.363 5.083 0.280 RESID 316 (L): C 176.015 176.015 175.850 0.165 RESID 316 (L): CA 53.072 53.072 55.044 -1.972 RESID 316 (L): CB 45.891 45.891 43.277 2.614 RESID 316 (L): H 8.778 8.778 9.025 -0.247 RESID 317 (F): N 116.116 116.116 125.904 -9.788 RESID 317 (F): HA 4.158 4.158 5.411 -1.253 RESID 317 (F): CA 55.594 55.594 54.159 1.435 RESID 317 (F): CB 37.765 37.765 40.497 -2.732 RESID 317 (F): H 7.827 7.827 8.831 -1.004 RESID 318 (P): HA 5.322 5.322 4.686 0.636 RESID 318 (P): C 175.163 175.163 174.969 0.194 RESID 318 (P): CA 61.657 61.657 62.306 -0.649 RESID 318 (P): CB 34.356 34.356 31.073 3.283 RESID 319 (L): N 120.206 120.206 117.491 2.715 RESID 319 (L): HA 4.674 4.674 4.548 0.126 RESID 319 (L): C 176.806 176.806 175.861 0.945 RESID 319 (L): CA 52.817 52.817 53.815 -0.998 RESID 319 (L): CB 45.029 45.029 43.759 1.270 RESID 319 (L): H 8.365 8.365 7.271 1.094 RESID 320 (S): N 117.220 117.220 116.388 0.832 RESID 320 (S): HA 4.475 4.475 4.410 0.065 RESID 320 (S): C 174.677 174.677 174.946 -0.269 RESID 320 (S): CA 57.768 57.768 57.414 0.354 RESID 320 (S): CB 64.118 64.118 63.744 0.374 RESID 320 (S): H 8.652 8.652 8.350 0.302 RESID 321 (D): N 121.514 121.514 119.708 1.806 RESID 321 (D): HA 4.471 4.471 4.559 -0.088 RESID 321 (D): C 176.811 176.811 176.442 0.369 RESID 321 (D): CA 55.388 55.388 54.967 0.421 RESID 321 (D): CB 40.060 40.060 40.948 -0.888 RESID 321 (D): H 8.587 8.587 8.579 0.008 RESID 322 (K): N 117.990 117.990 119.516 -1.526 RESID 322 (K): HA 4.331 4.331 4.427 -0.096 RESID 322 (K): C 176.804 176.804 175.434 1.370 RESID 322 (K): CA 55.545 55.545 55.718 -0.173 RESID 322 (K): CB 31.942 31.942 32.937 -0.995 RESID 322 (K): H 8.053 8.053 8.164 -0.111 RESID 323 (V): N 119.570 119.570 116.479 3.091 RESID 323 (V): HA 3.922 3.922 4.455 -0.533 RESID 323 (V): C 173.362 173.362 175.476 -2.114 RESID 323 (V): CA 63.294 63.294 60.650 2.644 RESID 323 (V): CB 32.410 32.410 33.059 -0.649 RESID 323 (V): H 7.333 7.333 7.655 -0.322 RESID 324 (S): N 118.908 118.908 115.530 3.378 RESID 324 (S): HA 5.104 5.104 4.824 0.280 RESID 324 (S): CA 55.114 55.114 55.996 -0.882 RESID 324 (S): CB 64.522 64.522 65.258 -0.736 RESID 324 (S): H 7.099 7.099 8.173 -1.074 RESID 325 (P): HA 4.038 4.038 4.113 -0.075 RESID 325 (P): C 178.107 178.107 178.438 -0.331 RESID 325 (P): CA 66.275 66.275 65.338 0.937 RESID 325 (P): CB 31.873 31.873 31.752 0.121 RESID 326 (S): N 111.480 111.480 114.635 -3.155 RESID 326 (S): HA 4.179 4.179 4.264 -0.085 RESID 326 (S): C 176.897 176.897 176.890 0.007 RESID 326 (S): CA 61.731 61.731 60.919 0.812 RESID 326 (S): CB 62.211 62.211 62.463 -0.252 RESID 326 (S): H 8.172 8.172 8.331 -0.159 RESID 327 (L): N 123.898 123.898 121.436 2.462 RESID 327 (L): HA 4.311 4.311 4.070 0.241 RESID 327 (L): C 180.292 180.292 178.986 1.306 RESID 327 (L): CA 57.921 57.921 57.442 0.479 RESID 327 (L): CB 42.694 42.694 41.360 1.334 RESID 327 (L): H 7.751 7.751 8.279 -0.528 RESID 328 (I): N 119.411 119.411 119.853 -0.442 RESID 328 (I): HA 3.627 3.627 3.719 -0.092 RESID 328 (I): C 176.884 176.884 178.059 -1.175 RESID 328 (I): CA 65.153 65.153 66.007 -0.854 RESID 328 (I): CB 37.446 37.446 37.939 -0.493 RESID 328 (I): H 7.636 7.636 7.494 0.142 RESID 329 (C): N 120.430 120.430 117.575 2.855 RESID 329 (C): HA 3.743 3.743 3.935 -0.192 RESID 329 (C): C 176.205 176.205 177.166 -0.961 RESID 329 (C): CA 63.564 63.564 63.059 0.505 RESID 329 (C): CB 26.285 26.285 26.893 -0.608 RESID 329 (C): H 8.640 8.640 7.606 1.034 RESID 330 (Q): N 118.263 118.263 119.408 -1.145 RESID 330 (Q): HA 4.099 4.099 4.017 0.082 RESID 330 (Q): C 177.445 177.445 178.677 -1.232 RESID 330 (Q): CA 59.496 59.496 58.347 1.149 RESID 330 (Q): CB 28.469 28.469 27.956 0.513 RESID 330 (Q): H 8.213 8.213 8.064 0.149 RESID 331 (F): N 121.411 121.411 120.016 1.395 RESID 331 (F): HA 4.661 4.661 4.440 0.221 RESID 331 (F): C 177.475 177.475 177.133 0.342 RESID 331 (F): CA 60.181 60.181 60.456 -0.275 RESID 331 (F): CB 39.561 39.561 39.066 0.494 RESID 331 (F): H 7.806 7.806 8.122 -0.316 RESID 332 (L): N 119.016 119.016 120.084 -1.068 RESID 332 (L): HA 3.508 3.508 3.702 -0.194 RESID 332 (L): C 178.495 178.495 179.122 -0.627 RESID 332 (L): CA 57.545 57.545 57.716 -0.171 RESID 332 (L): CB 40.880 40.880 41.502 -0.621 RESID 332 (L): H 8.436 8.436 7.889 0.547 RESID 333 (Q): N 116.210 116.210 116.962 -0.752 RESID 333 (Q): HA 4.590 4.590 4.076 0.514 RESID 333 (Q): C 178.499 178.499 178.433 0.066 RESID 333 (Q): CA 58.875 58.875 58.402 0.473 RESID 333 (Q): CB 30.846 30.846 28.303 2.543 RESID 333 (Q): H 8.236 8.236 8.603 -0.367 RESID 334 (E): N 117.050 117.050 119.972 -2.922 RESID 334 (E): HA 4.116 4.116 3.875 0.241 RESID 334 (E): C 177.407 177.407 177.326 0.081 RESID 334 (E): CA 58.756 58.756 59.064 -0.308 RESID 334 (E): CB 30.518 30.518 29.756 0.762 RESID 334 (E): H 8.926 8.926 7.855 1.071 RESID 335 (E): N 114.950 114.950 115.048 -0.098 RESID 335 (E): HA 4.354 4.354 4.144 0.210 RESID 335 (E): C 176.873 176.873 178.523 -1.650 RESID 335 (E): CA 57.018 57.018 56.931 0.087 RESID 335 (E): CB 29.537 29.537 30.516 -0.979 RESID 335 (E): H 8.054 8.054 7.676 0.378 RESID 336 (I): N 115.649 115.649 115.495 0.154 RESID 336 (I): HA 3.895 3.895 4.095 -0.200 RESID 336 (I): C 175.873 175.873 175.718 0.155 RESID 336 (I): CA 58.097 58.097 61.717 -3.620 RESID 336 (I): CB 35.077 35.077 38.012 -2.935 RESID 336 (I): H 6.749 6.749 7.403 -0.654 RESID 337 (H): N 111.685 111.685 114.020 -2.335 RESID 337 (H): HA 4.520 4.520 4.320 0.200 RESID 337 (H): C 174.787 174.787 174.415 0.372 RESID 337 (H): CA 56.387 56.387 56.869 -0.482 RESID 337 (H): CB 24.947 24.947 27.127 -2.180 RESID 337 (H): H 6.652 6.652 7.518 -0.866 RESID 338 (I): N 118.069 118.069 119.783 -1.714 RESID 338 (I): HA 4.433 4.433 4.023 0.410 RESID 338 (I): C 175.031 175.031 175.637 -0.606 RESID 338 (I): CA 60.737 60.737 62.000 -1.263 RESID 338 (I): CB 38.861 38.861 37.253 1.608 RESID 338 (I): H 7.963 7.963 7.433 0.530 RESID 339 (N): N 123.991 123.991 124.979 -0.988 RESID 339 (N): HA 4.691 4.691 4.854 -0.163 RESID 339 (N): C 176.381 176.381 175.180 1.201 RESID 339 (N): CA 53.296 53.296 52.219 1.077 RESID 339 (N): CB 40.570 40.570 41.458 -0.888 RESID 339 (N): H 9.222 9.222 8.158 1.064 RESID 340 (E): N 125.549 125.549 117.748 7.801 RESID 340 (E): HA 3.792 3.792 4.178 -0.386 RESID 340 (E): C 177.988 177.988 177.271 0.717 RESID 340 (E): CA 59.807 59.807 58.654 1.153 RESID 340 (E): CB 29.143 29.143 29.920 -0.777 RESID 340 (E): H 8.971 8.971 8.925 0.046 RESID 341 (K): N 116.019 116.019 115.496 0.523 RESID 341 (K): HA 4.117 4.117 4.291 -0.174 RESID 341 (K): C 177.283 177.283 175.951 1.332 RESID 341 (K): CA 57.718 57.718 56.898 0.820 RESID 341 (K): CB 31.650 31.650 31.841 -0.191 RESID 341 (K): H 8.424 8.424 8.226 0.198 RESID 342 (D): N 117.576 117.576 117.863 -0.287 RESID 342 (D): HA 4.444 4.444 4.869 -0.425 RESID 342 (D): C 175.454 175.454 175.377 0.077 RESID 342 (D): CA 56.002 56.002 55.431 0.571 RESID 342 (D): CB 41.937 41.937 42.895 -0.959 RESID 342 (D): H 7.908 7.908 7.588 0.320 RESID 343 (I): N 120.515 120.515 118.275 2.240 RESID 343 (I): HA 3.875 3.875 4.900 -1.025 RESID 343 (I): C 174.966 174.966 175.610 -0.644 RESID 343 (I): CA 61.101 61.101 58.270 2.831 RESID 343 (I): CB 39.931 39.931 40.185 -0.255 RESID 343 (I): H 7.480 7.480 7.552 -0.072 RESID 344 (R): N 125.353 125.353 123.636 1.717 RESID 344 (R): HA 4.291 4.291 4.280 0.011 RESID 344 (R): C 176.642 176.642 176.277 0.365 RESID 344 (R): CA 57.550 57.550 57.467 0.083 RESID 344 (R): CB 30.848 30.848 31.363 -0.515 RESID 344 (R): H 9.063 9.063 8.993 0.070 RESID 345 (K): N 116.212 116.212 117.053 -0.841 RESID 345 (K): HA 4.417 4.417 4.369 0.048 RESID 345 (K): C 173.004 173.004 173.735 -0.731 RESID 345 (K): CA 55.873 55.873 56.174 -0.301 RESID 345 (K): CB 36.582 36.582 35.241 1.341 RESID 345 (K): H 7.569 7.569 7.539 0.030 RESID 346 (I): N 122.685 122.685 123.989 -1.304 RESID 346 (I): HA 4.731 4.731 5.258 -0.527 RESID 346 (I): C 174.163 174.163 173.778 0.385 RESID 346 (I): CA 60.843 60.843 58.726 2.117 RESID 346 (I): CB 40.816 40.816 39.974 0.842 RESID 346 (I): H 8.229 8.229 8.452 -0.223 RESID 347 (L): N 126.095 126.095 128.339 -2.244 RESID 347 (L): HA 4.775 4.775 4.721 0.054 RESID 347 (L): C 175.764 175.764 175.145 0.619 RESID 347 (L): CA 52.746 52.746 53.398 -0.652 RESID 347 (L): CB 45.364 45.364 46.183 -0.819 RESID 347 (L): H 9.279 9.279 8.752 0.527 RESID 348 (L): N 122.946 122.946 122.125 0.821 RESID 348 (L): HA 4.338 4.338 4.428 -0.090 RESID 348 (L): C 176.476 176.476 176.552 -0.076 RESID 348 (L): CA 55.221 55.221 54.544 0.677 RESID 348 (L): CB 41.496 41.496 42.505 -1.009 RESID 348 (L): H 8.925 8.925 8.312 0.613 RESID 349 (V): N 123.378 123.378 125.380 -2.002 RESID 349 (V): HA 4.385 4.385 4.468 -0.083 RESID 349 (V): C 176.335 176.335 175.563 0.772 RESID 349 (V): CA 59.595 59.595 61.782 -2.188 RESID 349 (V): CB 31.100 31.100 30.736 0.364 RESID 349 (V): H 8.637 8.637 8.578 0.059 RESID 350 (S): N 124.152 124.152 119.249 4.903 RESID 350 (S): HA 3.907 3.907 4.502 -0.595 RESID 350 (S): C 177.518 177.518 174.155 3.363 RESID 350 (S): CA 62.261 62.261 58.011 4.250 RESID 350 (S): CB 62.301 62.301 63.122 -0.821 RESID 350 (S): H 8.755 8.755 8.921 -0.166 RESID 351 (D): N 119.224 119.224 119.873 -0.649 RESID 351 (D): HA 3.964 3.964 4.396 -0.432 RESID 351 (D): C 174.721 174.721 173.957 0.764 RESID 351 (D): CA 56.162 56.162 53.467 2.695 RESID 351 (D): CB 40.102 40.102 40.707 -0.605 RESID 351 (D): H 9.011 9.011 8.045 0.966 RESID 352 (F): N 110.179 110.179 115.318 -5.139 RESID 352 (F): HA 3.983 3.983 4.721 -0.738 RESID 352 (F): C 173.268 173.268 173.816 -0.548 RESID 352 (F): CA 56.221 56.221 55.805 0.416 RESID 352 (F): CB 39.789 39.789 38.133 1.656 RESID 352 (F): H 6.702 6.702 7.186 -0.484 RESID 353 (N): N 114.980 114.980 118.851 -3.871 RESID 353 (N): HA 4.665 4.665 4.405 0.260 RESID 353 (N): C 174.360 174.360 174.873 -0.513 RESID 353 (N): CA 54.158 54.158 54.146 0.012 RESID 353 (N): CB 37.889 37.889 36.775 1.114 RESID 353 (N): H 7.708 7.708 8.434 -0.726 RESID 354 (G): N 102.117 102.117 104.577 -2.460 RESID 354 (G): C 173.093 173.093 171.627 1.466 RESID 354 (G): CA 45.413 45.413 44.239 1.174 RESID 354 (G): H 7.722 7.722 8.460 -0.738 RESID 355 (A): N 120.262 120.262 120.818 -0.556 RESID 355 (A): HA 5.055 5.055 5.073 -0.018 RESID 355 (A): C 174.731 174.731 175.602 -0.871 RESID 355 (A): CA 51.429 51.429 50.712 0.717 RESID 355 (A): CB 22.924 22.924 22.038 0.886 RESID 355 (A): H 8.785 8.785 8.286 0.499 RESID 356 (I): N 121.244 121.244 126.434 -5.190 RESID 356 (I): HA 4.711 4.711 4.551 0.160 RESID 356 (I): C 174.154 174.154 174.575 -0.421 RESID 356 (I): CA 60.570 60.570 61.079 -0.509 RESID 356 (I): CB 41.943 41.943 39.192 2.751 RESID 356 (I): H 9.390 9.390 8.285 1.105 RESID 357 (I): N 127.255 127.255 128.693 -1.438 RESID 357 (I): HA 4.433 4.433 4.513 -0.080 RESID 357 (I): C 174.004 174.004 174.205 -0.201 RESID 357 (I): CA 59.826 59.826 60.566 -0.740 RESID 357 (I): CB 38.965 38.965 41.977 -3.012 RESID 357 (I): H 9.291 9.291 8.666 0.625 RESID 358 (I): N 124.623 124.623 128.512 -3.889 RESID 358 (I): HA 4.293 4.293 4.704 -0.411 RESID 358 (I): C 176.052 176.052 175.257 0.795 RESID 358 (I): CA 61.079 61.079 59.985 1.094 RESID 358 (I): CB 38.373 38.373 38.261 0.112 RESID 358 (I): H 8.681 8.681 7.904 0.777 RESID 359 (F): N 126.100 126.100 125.590 0.510 RESID 359 (F): HA 5.130 5.130 4.881 0.249 RESID 359 (F): C 175.355 175.355 176.870 -1.515 RESID 359 (F): CA 58.156 58.156 58.995 -0.839 RESID 359 (F): CB 41.592 41.592 39.463 2.129 RESID 359 (F): H 9.086 9.086 8.400 0.686 RESID 360 (R): N 115.935 115.935 118.169 -2.234 RESID 360 (R): HA 4.068 4.068 4.296 -0.228 RESID 360 (R): C 175.099 175.099 175.099 0.000 RESID 360 (R): CA 58.594 58.594 56.507 2.087 RESID 360 (R): CB 30.664 30.664 30.641 0.023 RESID 360 (R): H 8.268 8.268 8.848 -0.580 RESID 361 (D): N 113.892 113.892 114.984 -1.092 RESID 361 (D): HA 4.880 4.880 4.706 0.174 RESID 361 (D): C 176.087 176.087 176.035 0.052 RESID 361 (D): CA 53.329 53.329 53.919 -0.590 RESID 361 (D): CB 44.131 44.131 43.352 0.779 RESID 361 (D): H 7.673 7.673 7.603 0.070 RESID 362 (S): N 118.590 118.590 120.407 -1.817 RESID 362 (S): HA 4.310 4.310 4.342 -0.032 RESID 362 (S): C 176.600 176.600 176.387 0.213 RESID 362 (S): CA 60.739 60.739 61.286 -0.547 RESID 362 (S): CB 62.872 62.872 63.348 -0.476 RESID 362 (S): H 9.103 9.103 8.887 0.216 RESID 363 (K): N 125.872 125.872 121.072 4.800 RESID 363 (K): HA 4.134 4.134 4.063 0.071 RESID 363 (K): C 179.386 179.386 178.490 0.896 RESID 363 (K): CA 59.283 59.283 59.150 0.133 RESID 363 (K): CB 31.491 31.491 32.118 -0.628 RESID 363 (K): H 8.332 8.332 8.828 -0.496 RESID 364 (F): N 123.145 123.145 119.850 3.295 RESID 364 (F): HA 3.968 3.968 4.264 -0.296 RESID 364 (F): C 177.819 177.819 176.757 1.062 RESID 364 (F): CA 61.588 61.588 59.302 2.286 RESID 364 (F): CB 39.963 39.963 38.826 1.137 RESID 364 (F): H 8.482 8.482 7.662 0.820 RESID 365 (A): N 119.451 119.451 121.771 -2.320 RESID 365 (A): HA 3.396 3.396 3.742 -0.346 RESID 365 (A): C 178.100 178.100 179.325 -1.225 RESID 365 (A): CA 55.584 55.584 55.224 0.360 RESID 365 (A): CB 18.265 18.265 17.965 0.300 RESID 365 (A): H 7.835 7.835 8.713 -0.878 RESID 366 (A): N 117.626 117.626 120.300 -2.674 RESID 366 (A): HA 4.033 4.033 4.169 -0.136 RESID 366 (A): C 180.569 180.569 179.543 1.026 RESID 366 (A): CA 54.996 54.996 54.642 0.353 RESID 366 (A): CB 18.040 18.040 18.493 -0.453 RESID 366 (A): H 7.680 7.680 7.690 -0.010 RESID 367 (K): N 118.273 118.273 119.324 -1.051 RESID 367 (K): HA 3.998 3.998 4.134 -0.136 RESID 367 (K): C 178.964 178.964 178.604 0.360 RESID 367 (K): CA 58.803 58.803 58.598 0.205 RESID 367 (K): CB 32.106 32.106 31.692 0.414 RESID 367 (K): H 7.302 7.302 7.876 -0.574 RESID 368 (M): N 117.578 117.578 119.242 -1.664 RESID 368 (M): HA 4.273 4.273 4.021 0.252 RESID 368 (M): C 178.167 178.167 177.801 0.366 RESID 368 (M): CA 55.734 55.734 56.291 -0.557 RESID 368 (M): CB 32.382 32.382 31.343 1.039 RESID 368 (M): H 7.785 7.785 7.898 -0.113 RESID 369 (L): N 120.984 120.984 123.032 -2.048 RESID 369 (L): HA 3.786 3.786 4.198 -0.412 RESID 369 (L): C 179.060 179.060 179.240 -0.180 RESID 369 (L): CA 59.377 59.377 58.212 1.165 RESID 369 (L): CB 42.354 42.354 41.965 0.389 RESID 369 (L): H 8.197 8.197 7.646 0.551 RESID 370 (M): N 114.071 114.071 116.118 -2.047 RESID 370 (M): HA 4.277 4.277 4.075 0.202 RESID 370 (M): C 178.184 178.184 178.167 0.017 RESID 370 (M): CA 57.627 57.627 59.244 -1.617 RESID 370 (M): CB 32.543 32.543 32.823 -0.280 RESID 370 (M): H 7.018 7.018 7.663 -0.645 RESID 371 (I): N 118.056 118.056 116.815 1.241 RESID 371 (I): HA 3.885 3.885 3.865 0.020 RESID 371 (I): C 177.491 177.491 177.822 -0.331 RESID 371 (I): CA 63.571 63.571 63.359 0.212 RESID 371 (I): CB 38.716 38.716 38.221 0.495 RESID 371 (I): H 7.615 7.615 7.518 0.097 RESID 372 (L): N 116.858 116.858 119.337 -2.479 RESID 372 (L): HA 4.100 4.100 4.245 -0.145 RESID 372 (L): C 178.360 178.360 176.863 1.497 RESID 372 (L): CA 55.929 55.929 56.412 -0.483 RESID 372 (L): CB 42.309 42.309 42.371 -0.062 RESID 372 (L): H 8.160 8.160 8.313 -0.153 RESID 373 (N): N 117.015 117.015 115.670 1.345 RESID 373 (N): HA 4.348 4.348 4.661 -0.313 RESID 373 (N): C 175.671 175.671 175.683 -0.012 RESID 373 (N): CA 55.793 55.793 54.829 0.964 RESID 373 (N): CB 38.434 38.434 39.145 -0.712 RESID 373 (N): H 7.058 7.058 7.855 -0.797 RESID 374 (G): N 116.878 116.878 105.955 10.923 RESID 374 (G): C 174.602 174.602 174.406 0.196 RESID 374 (G): CA 45.842 45.842 45.510 0.332 RESID 374 (G): H 9.053 9.053 8.180 0.873 RESID 375 (S): N 116.615 116.615 114.768 1.847 RESID 375 (S): HA 4.407 4.407 4.739 -0.332 RESID 375 (S): C 171.580 171.580 173.949 -2.369 RESID 375 (S): CA 59.280 59.280 57.422 1.857 RESID 375 (S): CB 64.303 64.303 65.924 -1.621 RESID 375 (S): H 7.666 7.666 7.810 -0.144 RESID 376 (Q): N 117.824 117.824 120.738 -2.914 RESID 376 (Q): HA 4.893 4.893 4.861 0.032 RESID 376 (Q): C 175.033 175.033 174.712 0.321 RESID 376 (Q): CA 54.885 54.885 55.292 -0.407 RESID 376 (Q): CB 30.733 30.733 30.627 0.106 RESID 376 (Q): H 8.381 8.381 8.599 -0.218 RESID 377 (F): N 124.095 124.095 125.074 -0.979 RESID 377 (F): HA 4.472 4.472 4.734 -0.262 RESID 377 (F): C 174.760 174.760 174.413 0.347 RESID 377 (F): CA 56.009 56.009 57.935 -1.926 RESID 377 (F): CB 41.519 41.519 42.500 -0.981 RESID 377 (F): H 8.974 8.974 9.321 -0.347 RESID 378 (Q): N 126.108 126.108 123.239 2.869 RESID 378 (Q): HA 3.505 3.505 3.609 -0.104 RESID 378 (Q): C 176.162 176.162 176.122 0.040 RESID 378 (Q): CA 56.570 56.570 56.246 0.324 RESID 378 (Q): CB 26.070 26.070 26.762 -0.692 RESID 378 (Q): H 9.139 9.139 8.645 0.494 RESID 379 (G): N 103.132 103.132 101.503 1.629 RESID 379 (G): C 173.587 173.587 173.849 -0.262 RESID 379 (G): CA 45.382 45.382 45.231 0.151 RESID 379 (G): H 8.580 8.580 8.449 0.131 RESID 380 (K): N 119.783 119.783 119.315 0.468 RESID 380 (K): HA 4.697 4.697 4.649 0.048 RESID 380 (K): C 174.500 174.500 174.990 -0.490 RESID 380 (K): CA 54.019 54.019 54.708 -0.689 RESID 380 (K): CB 35.919 35.919 36.444 -0.525 RESID 380 (K): H 7.457 7.457 7.597 -0.140 RESID 381 (V): N 121.517 121.517 122.348 -0.831 RESID 381 (V): HA 4.294 4.294 4.802 -0.508 RESID 381 (V): C 176.729 176.729 176.080 0.649 RESID 381 (V): CA 63.176 63.176 61.885 1.291 RESID 381 (V): CB 32.073 32.073 32.458 -0.385 RESID 381 (V): H 8.256 8.256 8.404 -0.148 RESID 382 (I): N 124.746 124.746 123.571 1.175 RESID 382 (I): HA 4.533 4.533 4.696 -0.163 RESID 382 (I): C 173.501 173.501 174.251 -0.750 RESID 382 (I): CA 59.249 59.249 59.543 -0.294 RESID 382 (I): CB 41.995 41.995 39.787 2.208 RESID 382 (I): H 8.788 8.788 8.619 0.169 RESID 383 (R): N 119.723 119.723 121.867 -2.144 RESID 383 (R): HA 4.608 4.608 4.924 -0.316 RESID 383 (R): C 173.979 173.979 174.340 -0.361 RESID 383 (R): CA 53.178 53.178 54.244 -1.066 RESID 383 (R): CB 31.724 31.724 32.877 -1.153 RESID 383 (R): H 8.500 8.500 8.446 0.054 RESID 384 (S): N 110.386 110.386 113.901 -3.515 RESID 384 (S): HA 5.685 5.685 5.061 0.624 RESID 384 (S): C 174.791 174.791 172.874 1.917 RESID 384 (S): CA 54.419 54.419 56.501 -2.082 RESID 384 (S): CB 67.147 67.147 65.122 2.025 RESID 384 (S): H 7.700 7.700 8.563 -0.863 RESID 385 (G): N 106.738 106.738 107.983 -1.245 RESID 385 (G): C 171.619 171.619 172.183 -0.564 RESID 385 (G): CA 45.904 45.904 45.596 0.308 RESID 385 (G): H 8.360 8.360 8.526 -0.166 RESID 386 (T): N 111.493 111.493 112.384 -0.891 RESID 386 (T): HA 4.604 4.604 4.702 -0.098 RESID 386 (T): C 175.600 175.600 175.799 -0.199 RESID 386 (T): CA 60.901 60.901 60.729 0.172 RESID 386 (T): CB 71.709 71.709 71.333 0.376 RESID 386 (T): H 9.274 9.274 8.083 1.191 RESID 387 (I): N 121.293 121.293 117.803 3.490 RESID 387 (I): HA 3.881 3.881 3.958 -0.077 RESID 387 (I): C 178.109 178.109 176.702 1.407 RESID 387 (I): CA 65.826 65.826 63.516 2.310 RESID 387 (I): CB 37.717 37.717 37.919 -0.202 RESID 387 (I): H 9.339 9.339 8.258 1.081 RESID 388 (N): N 117.358 117.358 118.926 -1.568 RESID 388 (N): HA 4.224 4.224 4.414 -0.190 RESID 388 (N): C 178.040 178.040 176.585 1.455 RESID 388 (N): CA 56.205 56.205 56.329 -0.124 RESID 388 (N): CB 37.719 37.719 38.665 -0.946 RESID 388 (N): H 8.162 8.162 7.789 0.373 RESID 389 (D): N 121.336 121.336 121.196 0.140 RESID 389 (D): HA 4.236 4.236 4.117 0.119 RESID 389 (D): C 177.813 177.813 177.725 0.088 RESID 389 (D): CA 57.639 57.639 56.333 1.306 RESID 389 (D): CB 40.497 40.497 40.505 -0.008 RESID 389 (D): H 7.865 7.865 8.238 -0.373 RESID 390 (M): N 122.932 122.932 116.598 6.334 RESID 390 (M): HA 4.499 4.499 4.359 0.140 RESID 390 (M): C 178.081 178.081 177.982 0.099 RESID 390 (M): CA 58.402 58.402 59.254 -0.852 RESID 390 (M): CB 32.263 32.263 32.419 -0.156 RESID 390 (M): H 7.874 7.874 7.846 0.028 RESID 391 (K): N 118.764 118.764 120.834 -2.070 RESID 391 (K): HA 3.484 3.484 4.320 -0.836 RESID 391 (K): C 178.102 178.102 179.311 -1.209 RESID 391 (K): CA 60.070 60.070 59.763 0.307 RESID 391 (K): CB 32.468 32.468 31.766 0.702 RESID 391 (K): H 7.994 7.994 7.646 0.348 RESID 392 (R): N 118.974 118.974 120.314 -1.340 RESID 392 (R): HA 3.971 3.971 4.110 -0.139 RESID 392 (R): C 178.433 178.433 179.100 -0.667 RESID 392 (R): CA 59.485 59.485 58.963 0.522 RESID 392 (R): CB 30.282 30.282 29.794 0.487 RESID 392 (R): H 8.088 8.088 7.749 0.339 RESID 393 (Y): N 119.904 119.904 119.345 0.559 RESID 393 (Y): HA 4.017 4.017 4.013 0.004 RESID 393 (Y): C 177.819 177.819 178.464 -0.645 RESID 393 (Y): CA 61.926 61.926 59.051 2.875 RESID 393 (Y): CB 39.373 39.373 36.965 2.408 RESID 393 (Y): H 8.058 8.058 7.919 0.139 RESID 394 (Y): N 119.418 119.418 120.907 -1.489 RESID 394 (Y): HA 4.167 4.167 4.224 -0.057 RESID 394 (Y): C 177.920 177.920 177.367 0.553 RESID 394 (Y): CA 61.764 61.764 60.380 1.384 RESID 394 (Y): CB 39.162 39.162 38.330 0.832 RESID 394 (Y): H 7.846 7.846 8.720 -0.874 RESID 395 (N): N 117.373 117.373 118.664 -1.291 RESID 395 (N): HA 4.414 4.414 3.954 0.460 RESID 395 (N): C 176.906 176.906 177.222 -0.316 RESID 395 (N): CA 55.691 55.691 56.566 -0.875 RESID 395 (N): CB 38.472 38.472 38.018 0.454 RESID 395 (N): H 8.499 8.499 8.125 0.374 RESID 396 (N): N 118.101 118.101 118.388 -0.287 RESID 396 (N): HA 4.531 4.531 4.455 0.076 RESID 396 (N): C 176.450 176.450 177.343 -0.893 RESID 396 (N): CA 54.775 54.775 55.258 -0.483 RESID 396 (N): CB 38.543 38.543 38.471 0.072 RESID 396 (N): H 8.081 8.081 8.039 0.042 RESID 397 (Q): N 118.903 118.903 119.099 -0.196 RESID 397 (Q): HA 3.977 3.977 4.218 -0.241 RESID 397 (Q): C 176.907 176.907 177.786 -0.879 RESID 397 (Q): CA 56.815 56.815 58.091 -1.276 RESID 397 (Q): CB 28.610 28.610 28.582 0.028 RESID 397 (Q): H 7.772 7.772 7.847 -0.075 RESID 398 (Q): N 118.101 118.101 117.555 0.546 RESID 398 (Q): HA 3.920 3.920 4.071 -0.151 RESID 398 (Q): C 176.321 176.321 176.453 -0.132 RESID 398 (Q): CA 56.554 56.554 57.707 -1.153 RESID 398 (Q): CB 28.650 28.650 29.247 -0.597 RESID 398 (Q): H 7.854 7.854 8.134 -0.280 N HA C CA CB H RESID 294 (E): -0.212 0.033 -1.638 -1.362 0.880 -0.212 RESID 295 (R): 2.303 0.123 -0.865 -1.713 0.319 -0.223 RESID 296 (N): 0.551 -0.011 -0.552 -1.087 -0.120 0.441 RESID 297 (E): 2.633 0.162 -0.948 -0.512 0.255 0.658 RESID 298 (V): -1.611 -0.097 -0.443 0.677 0.635 -0.463 RESID 299 (K): -1.711 -0.077 0.355 -0.015 0.035 0.038 RESID 300 (R): 0.378 -0.181 0.521 0.918 0.268 -0.016 RESID 301 (L): 2.008 -0.232 1.224 1.295 -0.181 0.140 RESID 302 (L): -1.838 -0.228 -0.517 1.170 -1.324 0.529 RESID 303 (A): -1.493 0.241 -0.145 -1.259 0.607 -0.471 RESID 304 (S): 0.679 -0.016 0.671 0.515 0.078 -0.424 RESID 305 (R): 0.013 0.295 -1.125 -1.600 -0.110 0.330 RESID 306 (N): 0.462 0.138 -1.318 -0.896 0.203 0.539 RESID 307 (S): -1.191 -0.276 1.018 1.266 -0.113 0.070 RESID 308 (K): -0.715 -0.038 1.151 -0.093 -1.020 0.276 RESID 309 (E): -1.329 0.086 0.039 -1.056 0.370 -0.028 RESID 310 (L): -0.176 0.058 1.268 -0.139 0.350 0.242 RESID 311 (E): -1.171 0.009 -1.683 0.146 -0.410 0.063 RESID 312 (T): -11.106 -0.072 -1.460 -1.974 2.196 -0.567 RESID 313 (L): 4.757 0.463 1.519 -1.444 1.151 -0.074 RESID 314 (I): 1.675 -0.020 0.081 0.116 0.127 0.390 RESID 315 (C): -1.301 0.534 -0.193 1.695 3.661 0.066 RESID 316 (L): -7.095 0.280 0.165 -1.972 2.614 -0.247 RESID 317 (F): -9.788 -1.253 ----- 1.435 -2.732 -1.004 RESID 318 (P): ----- 0.636 0.194 -0.649 3.283 ----- RESID 319 (L): 2.715 0.126 0.945 -0.998 1.270 1.094 RESID 320 (S): 0.832 0.065 -0.269 0.354 0.374 0.302 RESID 321 (D): 1.806 -0.088 0.369 0.421 -0.888 0.008 RESID 322 (K): -1.526 -0.096 1.370 -0.173 -0.995 -0.111 RESID 323 (V): 3.091 -0.533 -2.114 2.644 -0.649 -0.322 RESID 324 (S): 3.378 0.280 ----- -0.882 -0.736 -1.074 RESID 325 (P): ----- -0.075 -0.331 0.937 0.121 ----- RESID 326 (S): -3.155 -0.085 0.007 0.812 -0.252 -0.159 RESID 327 (L): 2.462 0.241 1.306 0.479 1.334 -0.528 RESID 328 (I): -0.442 -0.092 -1.175 -0.854 -0.493 0.142 RESID 329 (C): 2.855 -0.192 -0.961 0.505 -0.608 1.034 RESID 330 (Q): -1.145 0.082 -1.232 1.149 0.513 0.149 RESID 331 (F): 1.395 0.221 0.342 -0.275 0.494 -0.316 RESID 332 (L): -1.068 -0.194 -0.627 -0.171 -0.621 0.547 RESID 333 (Q): -0.752 0.514 0.066 0.473 2.543 -0.367 RESID 334 (E): -2.922 0.241 0.081 -0.308 0.762 1.071 RESID 335 (E): -0.098 0.210 -1.650 0.087 -0.979 0.378 RESID 336 (I): 0.154 -0.200 0.155 -3.620 -2.935 -0.654 RESID 337 (H): -2.335 0.200 0.372 -0.482 -2.180 -0.866 RESID 338 (I): -1.714 0.410 -0.606 -1.263 1.608 0.530 RESID 339 (N): -0.988 -0.163 1.201 1.077 -0.888 1.064 RESID 340 (E): 7.801 -0.386 0.717 1.153 -0.777 0.046 RESID 341 (K): 0.523 -0.174 1.332 0.820 -0.191 0.198 RESID 342 (D): -0.287 -0.425 0.077 0.571 -0.959 0.320 RESID 343 (I): 2.240 -1.025 -0.644 2.831 -0.255 -0.072 RESID 344 (R): 1.717 0.011 0.365 0.083 -0.515 0.070 RESID 345 (K): -0.841 0.048 -0.731 -0.301 1.341 0.030 RESID 346 (I): -1.304 -0.527 0.385 2.117 0.842 -0.223 RESID 347 (L): -2.244 0.054 0.619 -0.652 -0.819 0.527 RESID 348 (L): 0.821 -0.090 -0.076 0.677 -1.009 0.613 RESID 349 (V): -2.002 -0.083 0.772 -2.188 0.364 0.059 RESID 350 (S): 4.903 -0.595 3.363 4.250 -0.821 -0.166 RESID 351 (D): -0.649 -0.432 0.764 2.695 -0.605 0.966 RESID 352 (F): -5.139 -0.738 -0.548 0.416 1.656 -0.484 RESID 353 (N): -3.871 0.260 -0.513 0.012 1.114 -0.726 RESID 354 (G): -2.460 ----- 1.466 1.174 ----- -0.738 RESID 355 (A): -0.556 -0.018 -0.871 0.717 0.886 0.499 RESID 356 (I): -5.190 0.160 -0.421 -0.509 2.751 1.105 RESID 357 (I): -1.438 -0.080 -0.201 -0.740 -3.012 0.625 RESID 358 (I): -3.889 -0.411 0.795 1.094 0.112 0.777 RESID 359 (F): 0.510 0.249 -1.515 -0.839 2.129 0.686 RESID 360 (R): -2.234 -0.228 0.000 2.087 0.023 -0.580 RESID 361 (D): -1.092 0.174 0.052 -0.590 0.779 0.070 RESID 362 (S): -1.817 -0.032 0.213 -0.547 -0.476 0.216 RESID 363 (K): 4.800 0.071 0.896 0.133 -0.628 -0.496 RESID 364 (F): 3.295 -0.296 1.062 2.286 1.137 0.820 RESID 365 (A): -2.320 -0.346 -1.225 0.360 0.300 -0.878 RESID 366 (A): -2.674 -0.136 1.026 0.353 -0.453 -0.010 RESID 367 (K): -1.051 -0.136 0.360 0.205 0.414 -0.574 RESID 368 (M): -1.664 0.252 0.366 -0.557 1.039 -0.113 RESID 369 (L): -2.048 -0.412 -0.180 1.165 0.389 0.551 RESID 370 (M): -2.047 0.202 0.017 -1.617 -0.280 -0.645 RESID 371 (I): 1.241 0.020 -0.331 0.212 0.495 0.097 RESID 372 (L): -2.479 -0.145 1.497 -0.483 -0.062 -0.153 RESID 373 (N): 1.345 -0.313 -0.012 0.964 -0.712 -0.797 RESID 374 (G): 10.923 ----- 0.196 0.332 ----- 0.873 RESID 375 (S): 1.847 -0.332 -2.369 1.857 -1.621 -0.144 RESID 376 (Q): -2.914 0.032 0.321 -0.407 0.106 -0.218 RESID 377 (F): -0.979 -0.262 0.347 -1.926 -0.981 -0.347 RESID 378 (Q): 2.869 -0.104 0.040 0.324 -0.692 0.494 RESID 379 (G): 1.629 ----- -0.262 0.151 ----- 0.131 RESID 380 (K): 0.468 0.048 -0.490 -0.689 -0.525 -0.140 RESID 381 (V): -0.831 -0.508 0.649 1.291 -0.385 -0.148 RESID 382 (I): 1.175 -0.163 -0.750 -0.294 2.208 0.169 RESID 383 (R): -2.144 -0.316 -0.361 -1.066 -1.153 0.054 RESID 384 (S): -3.515 0.624 1.917 -2.082 2.025 -0.863 RESID 385 (G): -1.245 ----- -0.564 0.308 ----- -0.166 RESID 386 (T): -0.891 -0.098 -0.199 0.172 0.376 1.191 RESID 387 (I): 3.490 -0.077 1.407 2.310 -0.202 1.081 RESID 388 (N): -1.568 -0.190 1.455 -0.124 -0.946 0.373 RESID 389 (D): 0.140 0.119 0.088 1.306 -0.008 -0.373 RESID 390 (M): 6.334 0.140 0.099 -0.852 -0.156 0.028 RESID 391 (K): -2.070 -0.836 -1.209 0.307 0.702 0.348 RESID 392 (R): -1.340 -0.139 -0.667 0.522 0.487 0.339 RESID 393 (Y): 0.559 0.004 -0.645 2.875 2.408 0.139 RESID 394 (Y): -1.489 -0.057 0.553 1.384 0.832 -0.874 RESID 395 (N): -1.291 0.460 -0.316 -0.875 0.454 0.374 RESID 396 (N): -0.287 0.076 -0.893 -0.483 0.072 0.042 RESID 397 (Q): -0.196 -0.241 -0.879 -1.276 0.028 -0.075 RESID 398 (Q): 0.546 -0.151 -0.132 -1.153 -0.597 -0.280 DATA CS_STAT_INFO N RMS: 3.072 ppm Count: 104 Average Difference: 0.247 +/- 3.077 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 110 Average Difference: 0.054 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 104 Average Difference: -0.010 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 1.262 ppm Count: 106 Average Difference: -0.129 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 102 Average Difference: -0.148 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 104 Average Difference: -0.059 +/- 0.523 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 123.822 1.260 RESID 293 (L): HA 4.292 4.292 4.677 -0.385 RESID 293 (L): C 177.442 177.442 177.216 0.226 RESID 293 (L): CA 55.523 55.523 54.172 1.351 RESID 293 (L): CB 42.516 42.516 43.448 -0.932 RESID 293 (L): H 8.321 8.321 8.042 0.279 RESID 294 (E): N 122.906 122.906 127.043 -4.137 RESID 294 (E): HA 4.069 4.069 3.872 0.197 RESID 294 (E): C 177.158 177.158 178.105 -0.947 RESID 294 (E): CA 58.307 58.307 59.872 -1.565 RESID 294 (E): CB 29.676 29.676 29.019 0.657 RESID 294 (E): H 8.521 8.521 9.063 -0.542 RESID 295 (R): N 120.270 120.270 117.650 2.620 RESID 295 (R): HA 4.131 4.131 4.091 0.040 RESID 295 (R): C 177.768 177.768 178.897 -1.129 RESID 295 (R): CA 58.082 58.082 58.778 -0.696 RESID 295 (R): CB 30.192 30.192 29.376 0.816 RESID 295 (R): H 8.327 8.327 8.725 -0.398 RESID 296 (N): N 118.639 118.639 118.835 -0.196 RESID 296 (N): HA 4.554 4.554 4.567 -0.013 RESID 296 (N): C 176.830 176.830 177.322 -0.492 RESID 296 (N): CA 54.901 54.901 56.183 -1.282 RESID 296 (N): CB 38.115 38.115 38.586 -0.471 RESID 296 (N): H 8.257 8.257 7.951 0.306 RESID 297 (E): N 123.935 123.935 120.982 2.953 RESID 297 (E): HA 4.266 4.266 4.041 0.225 RESID 297 (E): C 178.102 178.102 179.301 -1.199 RESID 297 (E): CA 58.897 58.897 59.917 -1.020 RESID 297 (E): CB 29.814 29.814 29.606 0.208 RESID 297 (E): H 8.185 8.185 8.514 -0.329 RESID 298 (V): N 118.916 118.916 120.011 -1.095 RESID 298 (V): HA 3.399 3.399 3.621 -0.222 RESID 298 (V): C 177.131 177.131 177.857 -0.726 RESID 298 (V): CA 67.619 67.619 66.758 0.861 RESID 298 (V): CB 32.041 32.041 31.129 0.912 RESID 298 (V): H 8.095 8.095 8.764 -0.669 RESID 299 (K): N 117.791 117.791 119.787 -1.996 RESID 299 (K): HA 3.804 3.804 4.007 -0.203 RESID 299 (K): C 179.259 179.259 178.854 0.405 RESID 299 (K): CA 59.806 59.806 59.672 0.134 RESID 299 (K): CB 32.290 32.290 32.209 0.081 RESID 299 (K): H 7.771 7.771 7.840 -0.069 RESID 300 (R): N 119.032 119.032 119.272 -0.240 RESID 300 (R): HA 3.934 3.934 4.106 -0.172 RESID 300 (R): C 179.680 179.680 178.950 0.730 RESID 300 (R): CA 59.444 59.444 58.879 0.565 RESID 300 (R): CB 30.190 30.190 29.981 0.209 RESID 300 (R): H 7.834 7.834 8.171 -0.337 RESID 301 (L): N 120.881 120.881 118.901 1.980 RESID 301 (L): HA 3.890 3.890 4.083 -0.193 RESID 301 (L): C 178.937 178.937 177.528 1.409 RESID 301 (L): CA 58.067 58.067 56.983 1.084 RESID 301 (L): CB 42.051 42.051 42.072 -0.021 RESID 301 (L): H 8.147 8.147 8.162 -0.015 RESID 302 (L): N 116.294 116.294 118.027 -1.733 RESID 302 (L): HA 3.874 3.874 4.138 -0.264 RESID 302 (L): C 177.360 177.360 177.986 -0.626 RESID 302 (L): CA 57.498 57.498 56.753 0.745 RESID 302 (L): CB 41.506 41.506 42.941 -1.435 RESID 302 (L): H 8.331 8.331 7.660 0.671 RESID 303 (A): N 117.998 117.998 120.005 -2.007 RESID 303 (A): HA 4.480 4.480 4.154 0.326 RESID 303 (A): C 177.554 177.554 177.469 0.085 RESID 303 (A): CA 51.290 51.290 52.951 -1.661 RESID 303 (A): CB 19.810 19.810 18.997 0.813 RESID 303 (A): H 7.109 7.109 7.656 -0.547 RESID 304 (S): N 114.833 114.833 113.952 0.881 RESID 304 (S): HA 4.175 4.175 4.203 -0.028 RESID 304 (S): C 175.762 175.762 174.900 0.862 RESID 304 (S): CA 59.344 59.344 58.831 0.513 RESID 304 (S): CB 63.704 63.704 63.780 -0.076 RESID 304 (S): H 7.265 7.265 7.852 -0.587 RESID 305 (R): N 125.370 125.370 125.046 0.324 RESID 305 (R): HA 4.555 4.555 4.333 0.222 RESID 305 (R): C 175.442 175.442 176.195 -0.753 RESID 305 (R): CA 54.847 54.847 55.657 -0.810 RESID 305 (R): CB 30.415 30.415 30.469 -0.054 RESID 305 (R): H 8.872 8.872 8.614 0.258 RESID 306 (N): N 120.536 120.536 120.214 0.322 RESID 306 (N): HA 4.774 4.774 4.629 0.145 RESID 306 (N): C 175.146 175.146 175.802 -0.656 RESID 306 (N): CA 52.434 52.434 53.238 -0.804 RESID 306 (N): CB 38.294 38.294 38.116 0.178 RESID 306 (N): H 8.367 8.367 7.702 0.665 RESID 307 (S): N 121.694 121.694 122.084 -0.390 RESID 307 (S): HA 4.090 4.090 4.265 -0.175 RESID 307 (S): C 175.970 175.970 175.059 0.911 RESID 307 (S): CA 61.484 61.484 60.108 1.376 RESID 307 (S): CB 62.850 62.850 63.140 -0.290 RESID 307 (S): H 8.656 8.656 8.510 0.146 RESID 308 (K): N 120.961 120.961 122.052 -1.091 RESID 308 (K): HA 4.115 4.115 4.172 -0.057 RESID 308 (K): C 178.999 178.999 178.267 0.732 RESID 308 (K): CA 58.606 58.606 59.002 -0.396 RESID 308 (K): CB 31.614 31.614 32.464 -0.850 RESID 308 (K): H 8.060 8.060 7.754 0.306 RESID 309 (E): N 118.377 118.377 120.190 -1.813 RESID 309 (E): HA 4.198 4.198 4.188 0.010 RESID 309 (E): C 178.136 178.136 178.316 -0.180 RESID 309 (E): CA 57.939 57.939 59.144 -1.205 RESID 309 (E): CB 30.115 30.115 29.772 0.343 RESID 309 (E): H 7.520 7.520 7.632 -0.112 RESID 310 (L): N 118.101 118.101 116.884 1.217 RESID 310 (L): HA 4.168 4.168 4.182 -0.014 RESID 310 (L): C 179.112 179.112 178.059 1.053 RESID 310 (L): CA 56.583 56.583 56.476 0.107 RESID 310 (L): CB 41.611 41.611 41.105 0.506 RESID 310 (L): H 7.741 7.741 7.493 0.248 RESID 311 (E): N 116.130 116.130 119.715 -3.585 RESID 311 (E): HA 4.342 4.342 4.166 0.176 RESID 311 (E): C 176.928 176.928 178.810 -1.882 RESID 311 (E): CA 58.216 58.216 58.416 -0.200 RESID 311 (E): CB 29.608 29.608 29.852 -0.244 RESID 311 (E): H 7.747 7.747 7.895 -0.148 RESID 312 (T): N 106.131 106.131 117.809 -11.678 RESID 312 (T): HA 4.182 4.182 4.185 -0.003 RESID 312 (T): C 172.032 172.032 176.005 -3.973 RESID 312 (T): CA 61.539 61.539 65.653 -4.114 RESID 312 (T): CB 69.426 69.426 69.137 0.289 RESID 312 (T): H 7.446 7.446 7.813 -0.367 RESID 313 (L): N 120.178 120.178 118.097 2.081 RESID 313 (L): HA 5.869 5.869 5.151 0.718 RESID 313 (L): C 175.604 175.604 174.997 0.607 RESID 313 (L): CA 52.838 52.838 53.951 -1.113 RESID 313 (L): CB 46.851 46.851 44.938 1.913 RESID 313 (L): H 7.538 7.538 8.120 -0.582 RESID 314 (I): N 113.990 113.990 110.284 3.706 RESID 314 (I): HA 4.717 4.717 4.577 0.140 RESID 314 (I): C 173.530 173.530 173.641 -0.111 RESID 314 (I): CA 59.368 59.368 59.694 -0.327 RESID 314 (I): CB 42.319 42.319 41.207 1.112 RESID 314 (I): H 8.904 8.904 8.278 0.626 RESID 315 (C): N 117.755 117.755 120.177 -2.422 RESID 315 (C): HA 5.914 5.914 5.558 0.356 RESID 315 (C): C 174.153 174.153 174.734 -0.581 RESID 315 (C): CA 57.187 57.187 57.102 0.085 RESID 315 (C): CB 31.754 31.754 29.347 2.407 RESID 315 (C): H 9.021 9.021 8.844 0.177 RESID 316 (L): N 119.952 119.952 125.170 -5.218 RESID 316 (L): HA 5.363 5.363 4.721 0.642 RESID 316 (L): C 176.015 176.015 175.943 0.072 RESID 316 (L): CA 53.072 53.072 54.671 -1.599 RESID 316 (L): CB 45.891 45.891 41.950 3.942 RESID 316 (L): H 8.778 8.778 8.888 -0.110 RESID 317 (F): N 116.116 116.116 122.877 -6.761 RESID 317 (F): HA 4.158 4.158 5.052 -0.894 RESID 317 (F): CA 55.594 55.594 54.226 1.368 RESID 317 (F): CB 37.765 37.765 39.941 -2.176 RESID 317 (F): H 7.827 7.827 9.035 -1.208 RESID 318 (P): HA 5.322 5.322 4.683 0.639 RESID 318 (P): C 175.163 175.163 175.224 -0.061 RESID 318 (P): CA 61.657 61.657 61.878 -0.221 RESID 318 (P): CB 34.356 34.356 30.976 3.380 RESID 319 (L): N 120.206 120.206 118.383 1.823 RESID 319 (L): HA 4.674 4.674 4.569 0.105 RESID 319 (L): C 176.806 176.806 176.267 0.539 RESID 319 (L): CA 52.817 52.817 53.489 -0.672 RESID 319 (L): CB 45.029 45.029 43.552 1.477 RESID 319 (L): H 8.365 8.365 7.322 1.043 RESID 320 (S): N 117.220 117.220 117.470 -0.250 RESID 320 (S): HA 4.475 4.475 4.356 0.119 RESID 320 (S): C 174.677 174.677 175.166 -0.489 RESID 320 (S): CA 57.768 57.768 58.717 -0.949 RESID 320 (S): CB 64.118 64.118 63.773 0.345 RESID 320 (S): H 8.652 8.652 8.357 0.295 RESID 321 (D): N 121.514 121.514 119.197 2.317 RESID 321 (D): HA 4.471 4.471 4.571 -0.100 RESID 321 (D): C 176.811 176.811 176.165 0.646 RESID 321 (D): CA 55.388 55.388 55.278 0.110 RESID 321 (D): CB 40.060 40.060 40.896 -0.836 RESID 321 (D): H 8.587 8.587 8.757 -0.170 RESID 322 (K): N 117.990 117.990 119.759 -1.769 RESID 322 (K): HA 4.331 4.331 4.466 -0.135 RESID 322 (K): C 176.804 176.804 175.236 1.568 RESID 322 (K): CA 55.545 55.545 56.018 -0.473 RESID 322 (K): CB 31.942 31.942 32.221 -0.279 RESID 322 (K): H 8.053 8.053 8.161 -0.108 RESID 323 (V): N 119.570 119.570 116.094 3.476 RESID 323 (V): HA 3.922 3.922 4.286 -0.364 RESID 323 (V): C 173.362 173.362 174.777 -1.415 RESID 323 (V): CA 63.294 63.294 60.090 3.204 RESID 323 (V): CB 32.410 32.410 33.691 -1.281 RESID 323 (V): H 7.333 7.333 7.589 -0.256 RESID 324 (S): N 118.908 118.908 115.334 3.574 RESID 324 (S): HA 5.104 5.104 4.865 0.239 RESID 324 (S): CA 55.114 55.114 56.114 -1.000 RESID 324 (S): CB 64.522 64.522 64.133 0.389 RESID 324 (S): H 7.099 7.099 7.794 -0.695 RESID 325 (P): HA 4.038 4.038 4.190 -0.152 RESID 325 (P): C 178.107 178.107 178.574 -0.467 RESID 325 (P): CA 66.275 66.275 65.746 0.529 RESID 325 (P): CB 31.873 31.873 31.984 -0.111 RESID 326 (S): N 111.480 111.480 114.084 -2.604 RESID 326 (S): HA 4.179 4.179 4.231 -0.052 RESID 326 (S): C 176.897 176.897 176.608 0.289 RESID 326 (S): CA 61.731 61.731 61.254 0.477 RESID 326 (S): CB 62.211 62.211 62.521 -0.310 RESID 326 (S): H 8.172 8.172 8.303 -0.131 RESID 327 (L): N 123.898 123.898 122.548 1.350 RESID 327 (L): HA 4.311 4.311 4.053 0.258 RESID 327 (L): C 180.292 180.292 178.895 1.397 RESID 327 (L): CA 57.921 57.921 57.725 0.196 RESID 327 (L): CB 42.694 42.694 41.529 1.165 RESID 327 (L): H 7.751 7.751 8.059 -0.308 RESID 328 (I): N 119.411 119.411 120.459 -1.048 RESID 328 (I): HA 3.627 3.627 3.733 -0.106 RESID 328 (I): C 176.884 176.884 178.137 -1.253 RESID 328 (I): CA 65.153 65.153 65.296 -0.143 RESID 328 (I): CB 37.446 37.446 38.265 -0.819 RESID 328 (I): H 7.636 7.636 7.815 -0.179 RESID 329 (C): N 120.430 120.430 118.255 2.175 RESID 329 (C): HA 3.743 3.743 3.927 -0.184 RESID 329 (C): C 176.205 176.205 176.891 -0.686 RESID 329 (C): CA 63.564 63.564 64.150 -0.585 RESID 329 (C): CB 26.285 26.285 27.586 -1.301 RESID 329 (C): H 8.640 8.640 7.667 0.973 RESID 330 (Q): N 118.263 118.263 119.309 -1.046 RESID 330 (Q): HA 4.099 4.099 3.954 0.145 RESID 330 (Q): C 177.445 177.445 178.680 -1.235 RESID 330 (Q): CA 59.496 59.496 58.571 0.925 RESID 330 (Q): CB 28.469 28.469 28.069 0.400 RESID 330 (Q): H 8.213 8.213 8.075 0.138 RESID 331 (F): N 121.411 121.411 120.440 0.971 RESID 331 (F): HA 4.661 4.661 4.209 0.452 RESID 331 (F): C 177.475 177.475 177.380 0.095 RESID 331 (F): CA 60.181 60.181 60.910 -0.729 RESID 331 (F): CB 39.561 39.561 38.936 0.625 RESID 331 (F): H 7.806 7.806 8.099 -0.293 RESID 332 (L): N 119.016 119.016 119.942 -0.926 RESID 332 (L): HA 3.508 3.508 3.592 -0.084 RESID 332 (L): C 178.495 178.495 179.008 -0.513 RESID 332 (L): CA 57.545 57.545 57.854 -0.309 RESID 332 (L): CB 40.880 40.880 41.531 -0.651 RESID 332 (L): H 8.436 8.436 7.895 0.541 RESID 333 (Q): N 116.210 116.210 116.538 -0.328 RESID 333 (Q): HA 4.590 4.590 4.118 0.472 RESID 333 (Q): C 178.499 178.499 178.652 -0.153 RESID 333 (Q): CA 58.875 58.875 58.824 0.051 RESID 333 (Q): CB 30.846 30.846 28.305 2.541 RESID 333 (Q): H 8.236 8.236 8.689 -0.453 RESID 334 (E): N 117.050 117.050 119.856 -2.806 RESID 334 (E): HA 4.116 4.116 4.191 -0.075 RESID 334 (E): C 177.407 177.407 177.903 -0.496 RESID 334 (E): CA 58.756 58.756 59.071 -0.315 RESID 334 (E): CB 30.518 30.518 29.848 0.670 RESID 334 (E): H 8.926 8.926 8.157 0.769 RESID 335 (E): N 114.950 114.950 117.495 -2.545 RESID 335 (E): HA 4.354 4.354 4.255 0.099 RESID 335 (E): C 176.873 176.873 178.487 -1.614 RESID 335 (E): CA 57.018 57.018 57.208 -0.190 RESID 335 (E): CB 29.537 29.537 30.983 -1.446 RESID 335 (E): H 8.054 8.054 7.922 0.132 RESID 336 (I): N 115.649 115.649 116.236 -0.587 RESID 336 (I): HA 3.895 3.895 4.173 -0.278 RESID 336 (I): C 175.873 175.873 176.204 -0.331 RESID 336 (I): CA 58.097 58.097 61.111 -3.014 RESID 336 (I): CB 35.077 35.077 37.538 -2.461 RESID 336 (I): H 6.749 6.749 7.693 -0.944 RESID 337 (H): N 111.685 111.685 116.756 -5.071 RESID 337 (H): HA 4.520 4.520 4.290 0.230 RESID 337 (H): C 174.787 174.787 173.893 0.894 RESID 337 (H): CA 56.387 56.387 56.362 0.025 RESID 337 (H): CB 24.947 24.947 28.136 -3.189 RESID 337 (H): H 6.652 6.652 7.686 -1.034 RESID 338 (I): N 118.069 118.069 119.931 -1.862 RESID 338 (I): HA 4.433 4.433 3.998 0.435 RESID 338 (I): C 175.031 175.031 175.497 -0.466 RESID 338 (I): CA 60.737 60.737 62.063 -1.327 RESID 338 (I): CB 38.861 38.861 37.812 1.050 RESID 338 (I): H 7.963 7.963 7.478 0.485 RESID 339 (N): N 123.991 123.991 124.752 -0.761 RESID 339 (N): HA 4.691 4.691 4.879 -0.188 RESID 339 (N): C 176.381 176.381 175.921 0.460 RESID 339 (N): CA 53.296 53.296 51.788 1.508 RESID 339 (N): CB 40.570 40.570 39.659 0.911 RESID 339 (N): H 9.222 9.222 7.620 1.602 RESID 340 (E): N 125.549 125.549 117.248 8.301 RESID 340 (E): HA 3.792 3.792 3.995 -0.203 RESID 340 (E): C 177.988 177.988 176.801 1.187 RESID 340 (E): CA 59.807 59.807 59.098 0.709 RESID 340 (E): CB 29.143 29.143 29.454 -0.311 RESID 340 (E): H 8.971 8.971 8.763 0.208 RESID 341 (K): N 116.019 116.019 115.432 0.587 RESID 341 (K): HA 4.117 4.117 4.344 -0.227 RESID 341 (K): C 177.283 177.283 176.079 1.204 RESID 341 (K): CA 57.718 57.718 56.659 1.059 RESID 341 (K): CB 31.650 31.650 32.365 -0.715 RESID 341 (K): H 8.424 8.424 7.837 0.587 RESID 342 (D): N 117.576 117.576 119.170 -1.594 RESID 342 (D): HA 4.444 4.444 4.770 -0.326 RESID 342 (D): C 175.454 175.454 175.079 0.375 RESID 342 (D): CA 56.002 56.002 56.125 -0.123 RESID 342 (D): CB 41.937 41.937 44.093 -2.156 RESID 342 (D): H 7.908 7.908 7.554 0.354 RESID 343 (I): N 120.515 120.515 120.015 0.500 RESID 343 (I): HA 3.875 3.875 4.081 -0.206 RESID 343 (I): C 174.966 174.966 175.330 -0.364 RESID 343 (I): CA 61.101 61.101 61.052 0.049 RESID 343 (I): CB 39.931 39.931 39.277 0.654 RESID 343 (I): H 7.480 7.480 8.086 -0.606 RESID 344 (R): N 125.353 125.353 126.263 -0.910 RESID 344 (R): HA 4.291 4.291 4.243 0.048 RESID 344 (R): C 176.642 176.642 176.633 0.009 RESID 344 (R): CA 57.550 57.550 58.032 -0.482 RESID 344 (R): CB 30.848 30.848 31.442 -0.594 RESID 344 (R): H 9.063 9.063 8.930 0.134 RESID 345 (K): N 116.212 116.212 117.158 -0.946 RESID 345 (K): HA 4.417 4.417 4.447 -0.030 RESID 345 (K): C 173.004 173.004 173.849 -0.845 RESID 345 (K): CA 55.873 55.873 55.937 -0.064 RESID 345 (K): CB 36.582 36.582 36.422 0.160 RESID 345 (K): H 7.569 7.569 7.531 0.038 RESID 346 (I): N 122.685 122.685 124.398 -1.713 RESID 346 (I): HA 4.731 4.731 5.086 -0.355 RESID 346 (I): C 174.163 174.163 173.635 0.528 RESID 346 (I): CA 60.843 60.843 59.450 1.393 RESID 346 (I): CB 40.816 40.816 40.297 0.519 RESID 346 (I): H 8.229 8.229 8.388 -0.159 RESID 347 (L): N 126.095 126.095 128.942 -2.847 RESID 347 (L): HA 4.775 4.775 4.740 0.035 RESID 347 (L): C 175.764 175.764 175.196 0.568 RESID 347 (L): CA 52.746 52.746 53.624 -0.878 RESID 347 (L): CB 45.364 45.364 45.761 -0.397 RESID 347 (L): H 9.279 9.279 8.786 0.493 RESID 348 (L): N 122.946 122.946 122.076 0.870 RESID 348 (L): HA 4.338 4.338 4.494 -0.156 RESID 348 (L): C 176.476 176.476 176.114 0.362 RESID 348 (L): CA 55.221 55.221 53.765 1.456 RESID 348 (L): CB 41.496 41.496 41.496 0.000 RESID 348 (L): H 8.925 8.925 8.732 0.193 RESID 349 (V): N 123.378 123.378 125.670 -2.292 RESID 349 (V): HA 4.385 4.385 4.375 0.010 RESID 349 (V): C 176.335 176.335 175.219 1.116 RESID 349 (V): CA 59.595 59.595 61.921 -2.326 RESID 349 (V): CB 31.100 31.100 31.041 0.059 RESID 349 (V): H 8.637 8.637 7.989 0.648 RESID 350 (S): N 124.152 124.152 118.841 5.311 RESID 350 (S): HA 3.907 3.907 4.573 -0.666 RESID 350 (S): C 177.518 177.518 174.484 3.034 RESID 350 (S): CA 62.261 62.261 58.884 3.377 RESID 350 (S): CB 62.301 62.301 63.478 -1.177 RESID 350 (S): H 8.755 8.755 8.455 0.300 RESID 351 (D): N 119.224 119.224 120.785 -1.561 RESID 351 (D): HA 3.964 3.964 4.613 -0.649 RESID 351 (D): C 174.721 174.721 173.641 1.080 RESID 351 (D): CA 56.162 56.162 53.029 3.133 RESID 351 (D): CB 40.102 40.102 40.203 -0.101 RESID 351 (D): H 9.011 9.011 7.993 1.018 RESID 352 (F): N 110.179 110.179 112.604 -2.425 RESID 352 (F): HA 3.983 3.983 4.512 -0.529 RESID 352 (F): C 173.268 173.268 173.465 -0.197 RESID 352 (F): CA 56.221 56.221 55.296 0.925 RESID 352 (F): CB 39.789 39.789 36.748 3.041 RESID 352 (F): H 6.702 6.702 7.361 -0.659 RESID 353 (N): N 114.980 114.980 118.733 -3.753 RESID 353 (N): HA 4.665 4.665 4.337 0.328 RESID 353 (N): C 174.360 174.360 174.376 -0.016 RESID 353 (N): CA 54.158 54.158 54.459 -0.301 RESID 353 (N): CB 37.889 37.889 37.496 0.393 RESID 353 (N): H 7.708 7.708 8.448 -0.740 RESID 354 (G): N 102.117 102.117 106.335 -4.218 RESID 354 (G): C 173.093 173.093 171.573 1.520 RESID 354 (G): CA 45.413 45.413 45.107 0.306 RESID 354 (G): H 7.722 7.722 8.176 -0.454 RESID 355 (A): N 120.262 120.262 121.372 -1.110 RESID 355 (A): HA 5.055 5.055 4.860 0.195 RESID 355 (A): C 174.731 174.731 174.663 0.068 RESID 355 (A): CA 51.429 51.429 51.190 0.239 RESID 355 (A): CB 22.924 22.924 22.362 0.562 RESID 355 (A): H 8.785 8.785 8.470 0.315 RESID 356 (I): N 121.244 121.244 125.561 -4.317 RESID 356 (I): HA 4.711 4.711 4.917 -0.206 RESID 356 (I): C 174.154 174.154 173.574 0.580 RESID 356 (I): CA 60.570 60.570 59.741 0.829 RESID 356 (I): CB 41.943 41.943 39.774 2.169 RESID 356 (I): H 9.390 9.390 8.252 1.138 RESID 357 (I): N 127.255 127.255 129.823 -2.568 RESID 357 (I): HA 4.433 4.433 4.720 -0.287 RESID 357 (I): C 174.004 174.004 174.543 -0.539 RESID 357 (I): CA 59.826 59.826 59.902 -0.076 RESID 357 (I): CB 38.965 38.965 42.046 -3.081 RESID 357 (I): H 9.291 9.291 8.662 0.629 RESID 358 (I): N 124.623 124.623 128.021 -3.398 RESID 358 (I): HA 4.293 4.293 4.421 -0.128 RESID 358 (I): C 176.052 176.052 175.019 1.033 RESID 358 (I): CA 61.079 61.079 60.359 0.720 RESID 358 (I): CB 38.373 38.373 37.460 0.913 RESID 358 (I): H 8.681 8.681 8.299 0.382 RESID 359 (F): N 126.100 126.100 124.819 1.281 RESID 359 (F): HA 5.130 5.130 4.721 0.409 RESID 359 (F): C 175.355 175.355 177.326 -1.971 RESID 359 (F): CA 58.156 58.156 59.260 -1.104 RESID 359 (F): CB 41.592 41.592 39.274 2.318 RESID 359 (F): H 9.086 9.086 8.367 0.719 RESID 360 (R): N 115.935 115.935 118.827 -2.892 RESID 360 (R): HA 4.068 4.068 4.126 -0.058 RESID 360 (R): C 175.099 175.099 175.592 -0.493 RESID 360 (R): CA 58.594 58.594 58.705 -0.111 RESID 360 (R): CB 30.664 30.664 30.781 -0.117 RESID 360 (R): H 8.268 8.268 8.324 -0.056 RESID 361 (D): N 113.892 113.892 114.713 -0.821 RESID 361 (D): HA 4.880 4.880 4.710 0.170 RESID 361 (D): C 176.087 176.087 176.480 -0.393 RESID 361 (D): CA 53.329 53.329 53.166 0.163 RESID 361 (D): CB 44.131 44.131 43.589 0.542 RESID 361 (D): H 7.673 7.673 7.797 -0.124 RESID 362 (S): N 118.590 118.590 118.327 0.263 RESID 362 (S): HA 4.310 4.310 4.394 -0.084 RESID 362 (S): C 176.600 176.600 176.327 0.273 RESID 362 (S): CA 60.739 60.739 61.130 -0.391 RESID 362 (S): CB 62.872 62.872 63.383 -0.510 RESID 362 (S): H 9.103 9.103 8.815 0.288 RESID 363 (K): N 125.872 125.872 122.002 3.870 RESID 363 (K): HA 4.134 4.134 4.054 0.080 RESID 363 (K): C 179.386 179.386 178.470 0.916 RESID 363 (K): CA 59.283 59.283 59.139 0.144 RESID 363 (K): CB 31.491 31.491 32.167 -0.676 RESID 363 (K): H 8.332 8.332 8.998 -0.666 RESID 364 (F): N 123.145 123.145 118.793 4.352 RESID 364 (F): HA 3.968 3.968 4.306 -0.338 RESID 364 (F): C 177.819 177.819 176.597 1.222 RESID 364 (F): CA 61.588 61.588 59.383 2.205 RESID 364 (F): CB 39.963 39.963 38.759 1.204 RESID 364 (F): H 8.482 8.482 7.936 0.546 RESID 365 (A): N 119.451 119.451 122.727 -3.276 RESID 365 (A): HA 3.396 3.396 3.557 -0.161 RESID 365 (A): C 178.100 178.100 179.130 -1.030 RESID 365 (A): CA 55.584 55.584 55.131 0.453 RESID 365 (A): CB 18.265 18.265 17.862 0.403 RESID 365 (A): H 7.835 7.835 7.987 -0.151 RESID 366 (A): N 117.626 117.626 120.032 -2.406 RESID 366 (A): HA 4.033 4.033 4.034 -0.001 RESID 366 (A): C 180.569 180.569 179.251 1.318 RESID 366 (A): CA 54.996 54.996 54.709 0.287 RESID 366 (A): CB 18.040 18.040 18.193 -0.153 RESID 366 (A): H 7.680 7.680 7.712 -0.032 RESID 367 (K): N 118.273 118.273 119.802 -1.529 RESID 367 (K): HA 3.998 3.998 3.997 0.001 RESID 367 (K): C 178.964 178.964 178.509 0.455 RESID 367 (K): CA 58.803 58.803 59.007 -0.204 RESID 367 (K): CB 32.106 32.106 32.426 -0.320 RESID 367 (K): H 7.302 7.302 7.759 -0.457 RESID 368 (M): N 117.578 117.578 117.953 -0.375 RESID 368 (M): HA 4.273 4.273 4.098 0.175 RESID 368 (M): C 178.167 178.167 178.011 0.156 RESID 368 (M): CA 55.734 55.734 55.427 0.307 RESID 368 (M): CB 32.382 32.382 31.408 0.974 RESID 368 (M): H 7.785 7.785 7.757 0.028 RESID 369 (L): N 120.984 120.984 123.473 -2.489 RESID 369 (L): HA 3.786 3.786 3.940 -0.154 RESID 369 (L): C 179.060 179.060 178.435 0.625 RESID 369 (L): CA 59.377 59.377 58.577 0.800 RESID 369 (L): CB 42.354 42.354 41.977 0.377 RESID 369 (L): H 8.197 8.197 7.771 0.426 RESID 370 (M): N 114.071 114.071 115.243 -1.172 RESID 370 (M): HA 4.277 4.277 4.193 0.084 RESID 370 (M): C 178.184 178.184 177.957 0.227 RESID 370 (M): CA 57.627 57.627 57.612 0.015 RESID 370 (M): CB 32.543 32.543 32.050 0.493 RESID 370 (M): H 7.018 7.018 7.915 -0.897 RESID 371 (I): N 118.056 118.056 116.257 1.799 RESID 371 (I): HA 3.885 3.885 4.027 -0.142 RESID 371 (I): C 177.491 177.491 177.674 -0.183 RESID 371 (I): CA 63.571 63.571 61.883 1.688 RESID 371 (I): CB 38.716 38.716 37.846 0.870 RESID 371 (I): H 7.615 7.615 7.655 -0.040 RESID 372 (L): N 116.858 116.858 120.165 -3.307 RESID 372 (L): HA 4.100 4.100 4.373 -0.273 RESID 372 (L): C 178.360 178.360 176.156 2.204 RESID 372 (L): CA 55.929 55.929 55.824 0.105 RESID 372 (L): CB 42.309 42.309 43.443 -1.134 RESID 372 (L): H 8.160 8.160 8.020 0.140 RESID 373 (N): N 117.015 117.015 116.547 0.468 RESID 373 (N): HA 4.348 4.348 4.673 -0.325 RESID 373 (N): C 175.671 175.671 174.825 0.846 RESID 373 (N): CA 55.793 55.793 54.091 1.702 RESID 373 (N): CB 38.434 38.434 38.869 -0.435 RESID 373 (N): H 7.058 7.058 7.948 -0.890 RESID 374 (G): N 116.878 116.878 112.321 4.557 RESID 374 (G): C 174.602 174.602 173.828 0.774 RESID 374 (G): CA 45.842 45.842 45.270 0.572 RESID 374 (G): H 9.053 9.053 8.425 0.628 RESID 375 (S): N 116.615 116.615 116.112 0.503 RESID 375 (S): HA 4.407 4.407 4.784 -0.377 RESID 375 (S): C 171.580 171.580 173.595 -2.015 RESID 375 (S): CA 59.280 59.280 57.068 2.212 RESID 375 (S): CB 64.303 64.303 65.113 -0.810 RESID 375 (S): H 7.666 7.666 8.248 -0.582 RESID 376 (Q): N 117.824 117.824 119.176 -1.352 RESID 376 (Q): HA 4.893 4.893 5.280 -0.387 RESID 376 (Q): C 175.033 175.033 174.982 0.051 RESID 376 (Q): CA 54.885 54.885 55.050 -0.165 RESID 376 (Q): CB 30.733 30.733 32.704 -1.971 RESID 376 (Q): H 8.381 8.381 8.456 -0.075 RESID 377 (F): N 124.095 124.095 123.399 0.696 RESID 377 (F): HA 4.472 4.472 4.678 -0.206 RESID 377 (F): C 174.760 174.760 174.370 0.390 RESID 377 (F): CA 56.009 56.009 58.871 -2.862 RESID 377 (F): CB 41.519 41.519 42.334 -0.815 RESID 377 (F): H 8.974 8.974 9.037 -0.063 RESID 378 (Q): N 126.108 126.108 124.286 1.822 RESID 378 (Q): HA 3.505 3.505 3.783 -0.278 RESID 378 (Q): C 176.162 176.162 175.394 0.768 RESID 378 (Q): CA 56.570 56.570 56.832 -0.262 RESID 378 (Q): CB 26.070 26.070 27.058 -0.989 RESID 378 (Q): H 9.139 9.139 8.784 0.355 RESID 379 (G): N 103.132 103.132 101.299 1.833 RESID 379 (G): C 173.587 173.587 174.022 -0.435 RESID 379 (G): CA 45.382 45.382 44.964 0.418 RESID 379 (G): H 8.580 8.580 8.276 0.304 RESID 380 (K): N 119.783 119.783 119.535 0.248 RESID 380 (K): HA 4.697 4.697 4.742 -0.045 RESID 380 (K): C 174.500 174.500 174.956 -0.456 RESID 380 (K): CA 54.019 54.019 54.217 -0.197 RESID 380 (K): CB 35.919 35.919 35.865 0.054 RESID 380 (K): H 7.457 7.457 7.696 -0.239 RESID 381 (V): N 121.517 121.517 121.766 -0.249 RESID 381 (V): HA 4.294 4.294 4.762 -0.468 RESID 381 (V): C 176.729 176.729 175.046 1.683 RESID 381 (V): CA 63.176 63.176 61.521 1.655 RESID 381 (V): CB 32.073 32.073 32.864 -0.791 RESID 381 (V): H 8.256 8.256 8.396 -0.140 RESID 382 (I): N 124.746 124.746 123.756 0.990 RESID 382 (I): HA 4.533 4.533 4.818 -0.285 RESID 382 (I): C 173.501 173.501 174.251 -0.750 RESID 382 (I): CA 59.249 59.249 59.824 -0.575 RESID 382 (I): CB 41.995 41.995 38.452 3.543 RESID 382 (I): H 8.788 8.788 8.288 0.500 RESID 383 (R): N 119.723 119.723 124.444 -4.721 RESID 383 (R): HA 4.608 4.608 4.941 -0.333 RESID 383 (R): C 173.979 173.979 174.316 -0.337 RESID 383 (R): CA 53.178 53.178 53.985 -0.807 RESID 383 (R): CB 31.724 31.724 33.932 -2.208 RESID 383 (R): H 8.500 8.500 8.611 -0.111 RESID 384 (S): N 110.386 110.386 113.878 -3.492 RESID 384 (S): HA 5.685 5.685 5.120 0.565 RESID 384 (S): C 174.791 174.791 173.026 1.765 RESID 384 (S): CA 54.419 54.419 56.634 -2.215 RESID 384 (S): CB 67.147 67.147 66.327 0.820 RESID 384 (S): H 7.700 7.700 8.210 -0.510 RESID 385 (G): N 106.738 106.738 105.588 1.150 RESID 385 (G): C 171.619 171.619 172.313 -0.694 RESID 385 (G): CA 45.904 45.904 45.943 -0.039 RESID 385 (G): H 8.360 8.360 8.048 0.312 RESID 386 (T): N 111.493 111.493 112.070 -0.577 RESID 386 (T): HA 4.604 4.604 4.591 0.013 RESID 386 (T): C 175.600 175.600 175.800 -0.200 RESID 386 (T): CA 60.901 60.901 61.553 -0.652 RESID 386 (T): CB 71.709 71.709 70.850 0.859 RESID 386 (T): H 9.274 9.274 8.076 1.198 RESID 387 (I): N 121.293 121.293 118.146 3.147 RESID 387 (I): HA 3.881 3.881 3.947 -0.066 RESID 387 (I): C 178.109 178.109 177.150 0.959 RESID 387 (I): CA 65.826 65.826 64.022 1.804 RESID 387 (I): CB 37.717 37.717 37.728 -0.011 RESID 387 (I): H 9.339 9.339 8.008 1.331 RESID 388 (N): N 117.358 117.358 118.606 -1.248 RESID 388 (N): HA 4.224 4.224 4.326 -0.102 RESID 388 (N): C 178.040 178.040 176.842 1.198 RESID 388 (N): CA 56.205 56.205 56.375 -0.170 RESID 388 (N): CB 37.719 37.719 38.343 -0.624 RESID 388 (N): H 8.162 8.162 8.155 0.007 RESID 389 (D): N 121.336 121.336 119.931 1.405 RESID 389 (D): HA 4.236 4.236 4.044 0.192 RESID 389 (D): C 177.813 177.813 177.425 0.388 RESID 389 (D): CA 57.639 57.639 56.473 1.166 RESID 389 (D): CB 40.497 40.497 40.420 0.077 RESID 389 (D): H 7.865 7.865 8.286 -0.421 RESID 390 (M): N 122.932 122.932 117.321 5.611 RESID 390 (M): HA 4.499 4.499 3.329 1.170 RESID 390 (M): C 178.081 178.081 177.524 0.557 RESID 390 (M): CA 58.402 58.402 58.593 -0.191 RESID 390 (M): CB 32.263 32.263 32.283 -0.020 RESID 390 (M): H 7.874 7.874 7.263 0.611 RESID 391 (K): N 118.764 118.764 120.391 -1.627 RESID 391 (K): HA 3.484 3.484 4.189 -0.705 RESID 391 (K): C 178.102 178.102 179.569 -1.467 RESID 391 (K): CA 60.070 60.070 59.038 1.032 RESID 391 (K): CB 32.468 32.468 31.680 0.788 RESID 391 (K): H 7.994 7.994 7.854 0.140 RESID 392 (R): N 118.974 118.974 119.780 -0.806 RESID 392 (R): HA 3.971 3.971 4.119 -0.148 RESID 392 (R): C 178.433 178.433 178.849 -0.416 RESID 392 (R): CA 59.485 59.485 58.645 0.840 RESID 392 (R): CB 30.282 30.282 29.734 0.548 RESID 392 (R): H 8.088 8.088 7.923 0.165 RESID 393 (Y): N 119.904 119.904 119.652 0.252 RESID 393 (Y): HA 4.017 4.017 4.288 -0.271 RESID 393 (Y): C 177.819 177.819 178.690 -0.871 RESID 393 (Y): CA 61.926 61.926 58.894 3.032 RESID 393 (Y): CB 39.373 39.373 37.564 1.809 RESID 393 (Y): H 8.058 8.058 7.830 0.228 RESID 394 (Y): N 119.418 119.418 120.849 -1.431 RESID 394 (Y): HA 4.167 4.167 4.320 -0.153 RESID 394 (Y): C 177.920 177.920 177.219 0.701 RESID 394 (Y): CA 61.764 61.764 60.397 1.367 RESID 394 (Y): CB 39.162 39.162 38.269 0.893 RESID 394 (Y): H 7.846 7.846 8.872 -1.026 RESID 395 (N): N 117.373 117.373 118.034 -0.661 RESID 395 (N): HA 4.414 4.414 3.980 0.434 RESID 395 (N): C 176.906 176.906 177.329 -0.423 RESID 395 (N): CA 55.691 55.691 56.741 -1.050 RESID 395 (N): CB 38.472 38.472 38.112 0.360 RESID 395 (N): H 8.499 8.499 8.150 0.349 RESID 396 (N): N 118.101 118.101 118.472 -0.371 RESID 396 (N): HA 4.531 4.531 4.642 -0.111 RESID 396 (N): C 176.450 176.450 177.425 -0.975 RESID 396 (N): CA 54.775 54.775 55.208 -0.433 RESID 396 (N): CB 38.543 38.543 38.576 -0.033 RESID 396 (N): H 8.081 8.081 8.148 -0.067 RESID 397 (Q): N 118.903 118.903 118.629 0.274 RESID 397 (Q): HA 3.977 3.977 4.166 -0.189 RESID 397 (Q): C 176.907 176.907 178.234 -1.327 RESID 397 (Q): CA 56.815 56.815 58.086 -1.271 RESID 397 (Q): CB 28.610 28.610 28.864 -0.254 RESID 397 (Q): H 7.772 7.772 7.937 -0.165 RESID 398 (Q): N 118.101 118.101 117.149 0.952 RESID 398 (Q): HA 3.920 3.920 4.074 -0.154 RESID 398 (Q): C 176.321 176.321 176.487 -0.166 RESID 398 (Q): CA 56.554 56.554 58.073 -1.519 RESID 398 (Q): CB 28.650 28.650 29.477 -0.827 RESID 398 (Q): H 7.854 7.854 7.995 -0.141 N HA C CA CB H RESID 294 (E): -4.137 0.197 -0.947 -1.565 0.657 -0.542 RESID 295 (R): 2.620 0.040 -1.129 -0.696 0.816 -0.398 RESID 296 (N): -0.196 -0.013 -0.492 -1.282 -0.471 0.306 RESID 297 (E): 2.953 0.225 -1.199 -1.020 0.208 -0.329 RESID 298 (V): -1.095 -0.222 -0.726 0.861 0.912 -0.669 RESID 299 (K): -1.996 -0.203 0.405 0.134 0.081 -0.069 RESID 300 (R): -0.240 -0.172 0.730 0.565 0.209 -0.337 RESID 301 (L): 1.980 -0.193 1.409 1.084 -0.021 -0.015 RESID 302 (L): -1.733 -0.264 -0.626 0.745 -1.435 0.671 RESID 303 (A): -2.007 0.326 0.085 -1.661 0.813 -0.547 RESID 304 (S): 0.881 -0.028 0.862 0.513 -0.076 -0.587 RESID 305 (R): 0.324 0.222 -0.753 -0.810 -0.054 0.258 RESID 306 (N): 0.322 0.145 -0.656 -0.804 0.178 0.665 RESID 307 (S): -0.390 -0.175 0.911 1.376 -0.290 0.146 RESID 308 (K): -1.091 -0.057 0.732 -0.396 -0.850 0.306 RESID 309 (E): -1.813 0.010 -0.180 -1.205 0.343 -0.112 RESID 310 (L): 1.217 -0.014 1.053 0.107 0.506 0.248 RESID 311 (E): -3.585 0.176 -1.882 -0.200 -0.244 -0.148 RESID 312 (T): -11.678 -0.003 -3.973 -4.114 0.289 -0.367 RESID 313 (L): 2.081 0.718 0.607 -1.113 1.913 -0.582 RESID 314 (I): 3.706 0.140 -0.111 -0.327 1.112 0.626 RESID 315 (C): -2.422 0.356 -0.581 0.085 2.407 0.177 RESID 316 (L): -5.218 0.642 0.072 -1.599 3.942 -0.110 RESID 317 (F): -6.761 -0.894 ----- 1.368 -2.176 -1.208 RESID 318 (P): ----- 0.639 -0.061 -0.221 3.380 ----- RESID 319 (L): 1.823 0.105 0.539 -0.672 1.477 1.043 RESID 320 (S): -0.250 0.119 -0.489 -0.949 0.345 0.295 RESID 321 (D): 2.317 -0.100 0.646 0.110 -0.836 -0.170 RESID 322 (K): -1.769 -0.135 1.568 -0.473 -0.279 -0.108 RESID 323 (V): 3.476 -0.364 -1.415 3.204 -1.281 -0.256 RESID 324 (S): 3.574 0.239 ----- -1.000 0.389 -0.695 RESID 325 (P): ----- -0.152 -0.467 0.529 -0.111 ----- RESID 326 (S): -2.604 -0.052 0.289 0.477 -0.310 -0.131 RESID 327 (L): 1.350 0.258 1.397 0.196 1.165 -0.308 RESID 328 (I): -1.048 -0.106 -1.253 -0.143 -0.819 -0.179 RESID 329 (C): 2.175 -0.184 -0.686 -0.585 -1.301 0.973 RESID 330 (Q): -1.046 0.145 -1.235 0.925 0.400 0.138 RESID 331 (F): 0.971 0.452 0.095 -0.729 0.625 -0.293 RESID 332 (L): -0.926 -0.084 -0.513 -0.309 -0.651 0.541 RESID 333 (Q): -0.328 0.472 -0.153 0.051 2.541 -0.453 RESID 334 (E): -2.806 -0.075 -0.496 -0.315 0.670 0.769 RESID 335 (E): -2.545 0.099 -1.614 -0.190 -1.446 0.132 RESID 336 (I): -0.587 -0.278 -0.331 -3.014 -2.461 -0.944 RESID 337 (H): -5.071 0.230 0.894 0.025 -3.189 -1.034 RESID 338 (I): -1.862 0.435 -0.466 -1.327 1.050 0.485 RESID 339 (N): -0.761 -0.188 0.460 1.508 0.911 1.602 RESID 340 (E): 8.301 -0.203 1.187 0.709 -0.311 0.208 RESID 341 (K): 0.587 -0.227 1.204 1.059 -0.715 0.587 RESID 342 (D): -1.594 -0.326 0.375 -0.123 -2.156 0.354 RESID 343 (I): 0.500 -0.206 -0.364 0.049 0.654 -0.606 RESID 344 (R): -0.910 0.048 0.009 -0.482 -0.594 0.134 RESID 345 (K): -0.946 -0.030 -0.845 -0.064 0.160 0.038 RESID 346 (I): -1.713 -0.355 0.528 1.393 0.519 -0.159 RESID 347 (L): -2.847 0.035 0.568 -0.878 -0.397 0.493 RESID 348 (L): 0.870 -0.156 0.362 1.456 0.000 0.193 RESID 349 (V): -2.292 0.010 1.116 -2.326 0.059 0.648 RESID 350 (S): 5.311 -0.666 3.034 3.377 -1.177 0.300 RESID 351 (D): -1.561 -0.649 1.080 3.133 -0.101 1.018 RESID 352 (F): -2.425 -0.529 -0.197 0.925 3.041 -0.659 RESID 353 (N): -3.753 0.328 -0.016 -0.301 0.393 -0.740 RESID 354 (G): -4.218 ----- 1.520 0.306 ----- -0.454 RESID 355 (A): -1.110 0.195 0.068 0.239 0.562 0.315 RESID 356 (I): -4.317 -0.206 0.580 0.829 2.169 1.138 RESID 357 (I): -2.568 -0.287 -0.539 -0.076 -3.081 0.629 RESID 358 (I): -3.398 -0.128 1.033 0.720 0.913 0.382 RESID 359 (F): 1.281 0.409 -1.971 -1.104 2.318 0.719 RESID 360 (R): -2.892 -0.058 -0.493 -0.111 -0.117 -0.056 RESID 361 (D): -0.821 0.170 -0.393 0.163 0.542 -0.124 RESID 362 (S): 0.263 -0.084 0.273 -0.391 -0.510 0.288 RESID 363 (K): 3.870 0.080 0.916 0.144 -0.676 -0.666 RESID 364 (F): 4.352 -0.338 1.222 2.205 1.204 0.546 RESID 365 (A): -3.276 -0.161 -1.030 0.453 0.403 -0.151 RESID 366 (A): -2.406 -0.001 1.318 0.287 -0.153 -0.032 RESID 367 (K): -1.529 0.001 0.455 -0.204 -0.320 -0.457 RESID 368 (M): -0.375 0.175 0.156 0.307 0.974 0.028 RESID 369 (L): -2.489 -0.154 0.625 0.800 0.377 0.426 RESID 370 (M): -1.172 0.084 0.227 0.015 0.493 -0.897 RESID 371 (I): 1.799 -0.142 -0.183 1.688 0.870 -0.040 RESID 372 (L): -3.307 -0.273 2.204 0.105 -1.134 0.140 RESID 373 (N): 0.468 -0.325 0.846 1.702 -0.435 -0.890 RESID 374 (G): 4.557 ----- 0.774 0.572 ----- 0.628 RESID 375 (S): 0.503 -0.377 -2.015 2.212 -0.810 -0.582 RESID 376 (Q): -1.352 -0.387 0.051 -0.165 -1.971 -0.075 RESID 377 (F): 0.696 -0.206 0.390 -2.862 -0.815 -0.063 RESID 378 (Q): 1.822 -0.278 0.768 -0.262 -0.989 0.355 RESID 379 (G): 1.833 ----- -0.435 0.418 ----- 0.304 RESID 380 (K): 0.248 -0.045 -0.456 -0.197 0.054 -0.239 RESID 381 (V): -0.249 -0.468 1.683 1.655 -0.791 -0.140 RESID 382 (I): 0.990 -0.285 -0.750 -0.575 3.543 0.500 RESID 383 (R): -4.721 -0.333 -0.337 -0.807 -2.208 -0.111 RESID 384 (S): -3.492 0.565 1.765 -2.215 0.820 -0.510 RESID 385 (G): 1.150 ----- -0.694 -0.039 ----- 0.312 RESID 386 (T): -0.577 0.013 -0.200 -0.652 0.859 1.198 RESID 387 (I): 3.147 -0.066 0.959 1.804 -0.011 1.331 RESID 388 (N): -1.248 -0.102 1.198 -0.170 -0.624 0.007 RESID 389 (D): 1.405 0.192 0.388 1.166 0.077 -0.421 RESID 390 (M): 5.611 1.170 0.557 -0.191 -0.020 0.611 RESID 391 (K): -1.627 -0.705 -1.467 1.032 0.788 0.140 RESID 392 (R): -0.806 -0.148 -0.416 0.840 0.548 0.165 RESID 393 (Y): 0.252 -0.271 -0.871 3.032 1.809 0.228 RESID 394 (Y): -1.431 -0.153 0.701 1.367 0.893 -1.026 RESID 395 (N): -0.661 0.434 -0.423 -1.050 0.360 0.349 RESID 396 (N): -0.371 -0.111 -0.975 -0.433 -0.033 -0.067 RESID 397 (Q): 0.274 -0.189 -1.327 -1.271 -0.254 -0.165 RESID 398 (Q): 0.952 -0.154 -0.166 -1.519 -0.827 -0.141 DATA CS_STAT_INFO N RMS: 2.781 ppm Count: 104 Average Difference: 0.484 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 110 Average Difference: 0.003 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 104 Average Difference: -0.040 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 106 Average Difference: -0.058 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 102 Average Difference: -0.120 +/- 1.263 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 104 Average Difference: -0.041 +/- 0.541 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 125.485 -0.403 RESID 293 (L): HA 4.292 4.292 4.821 -0.529 RESID 293 (L): C 177.442 177.442 176.822 0.620 RESID 293 (L): CA 55.523 55.523 54.686 0.837 RESID 293 (L): CB 42.516 42.516 43.283 -0.767 RESID 293 (L): H 8.321 8.321 8.672 -0.351 RESID 294 (E): N 122.906 122.906 127.377 -4.471 RESID 294 (E): HA 4.069 4.069 3.967 0.102 RESID 294 (E): C 177.158 177.158 178.650 -1.492 RESID 294 (E): CA 58.307 58.307 60.481 -2.174 RESID 294 (E): CB 29.676 29.676 29.264 0.412 RESID 294 (E): H 8.521 8.521 9.153 -0.632 RESID 295 (R): N 120.270 120.270 116.711 3.559 RESID 295 (R): HA 4.131 4.131 4.045 0.086 RESID 295 (R): C 177.768 177.768 178.836 -1.068 RESID 295 (R): CA 58.082 58.082 59.535 -1.452 RESID 295 (R): CB 30.192 30.192 29.770 0.421 RESID 295 (R): H 8.327 8.327 8.645 -0.318 RESID 296 (N): N 118.639 118.639 118.467 0.172 RESID 296 (N): HA 4.554 4.554 4.651 -0.097 RESID 296 (N): C 176.830 176.830 176.995 -0.165 RESID 296 (N): CA 54.901 54.901 56.045 -1.144 RESID 296 (N): CB 38.115 38.115 38.544 -0.429 RESID 296 (N): H 8.257 8.257 8.013 0.244 RESID 297 (E): N 123.935 123.935 120.755 3.180 RESID 297 (E): HA 4.266 4.266 4.083 0.183 RESID 297 (E): C 178.102 178.102 179.245 -1.143 RESID 297 (E): CA 58.897 58.897 59.592 -0.695 RESID 297 (E): CB 29.814 29.814 29.552 0.262 RESID 297 (E): H 8.185 8.185 8.300 -0.115 RESID 298 (V): N 118.916 118.916 120.216 -1.300 RESID 298 (V): HA 3.399 3.399 3.601 -0.202 RESID 298 (V): C 177.131 177.131 177.926 -0.795 RESID 298 (V): CA 67.619 67.619 66.261 1.358 RESID 298 (V): CB 32.041 32.041 31.148 0.893 RESID 298 (V): H 8.095 8.095 8.651 -0.556 RESID 299 (K): N 117.791 117.791 119.506 -1.715 RESID 299 (K): HA 3.804 3.804 3.975 -0.171 RESID 299 (K): C 179.259 179.259 178.852 0.407 RESID 299 (K): CA 59.806 59.806 59.628 0.178 RESID 299 (K): CB 32.290 32.290 32.272 0.018 RESID 299 (K): H 7.771 7.771 7.813 -0.042 RESID 300 (R): N 119.032 119.032 119.015 0.017 RESID 300 (R): HA 3.934 3.934 4.108 -0.174 RESID 300 (R): C 179.680 179.680 179.012 0.668 RESID 300 (R): CA 59.444 59.444 59.299 0.145 RESID 300 (R): CB 30.190 30.190 30.100 0.090 RESID 300 (R): H 7.834 7.834 8.186 -0.352 RESID 301 (L): N 120.881 120.881 117.947 2.934 RESID 301 (L): HA 3.890 3.890 4.165 -0.275 RESID 301 (L): C 178.937 178.937 177.485 1.452 RESID 301 (L): CA 58.067 58.067 56.627 1.440 RESID 301 (L): CB 42.051 42.051 42.246 -0.195 RESID 301 (L): H 8.147 8.147 7.847 0.300 RESID 302 (L): N 116.294 116.294 117.340 -1.046 RESID 302 (L): HA 3.874 3.874 4.107 -0.233 RESID 302 (L): C 177.360 177.360 178.253 -0.893 RESID 302 (L): CA 57.498 57.498 56.372 1.126 RESID 302 (L): CB 41.506 41.506 42.477 -0.971 RESID 302 (L): H 8.331 8.331 7.650 0.681 RESID 303 (A): N 117.998 117.998 119.604 -1.606 RESID 303 (A): HA 4.480 4.480 4.264 0.216 RESID 303 (A): C 177.554 177.554 177.849 -0.295 RESID 303 (A): CA 51.290 51.290 52.445 -1.155 RESID 303 (A): CB 19.810 19.810 19.734 0.076 RESID 303 (A): H 7.109 7.109 7.710 -0.601 RESID 304 (S): N 114.833 114.833 114.275 0.558 RESID 304 (S): HA 4.175 4.175 4.172 0.003 RESID 304 (S): C 175.762 175.762 174.992 0.770 RESID 304 (S): CA 59.344 59.344 58.599 0.745 RESID 304 (S): CB 63.704 63.704 63.760 -0.056 RESID 304 (S): H 7.265 7.265 7.803 -0.538 RESID 305 (R): N 125.370 125.370 125.123 0.247 RESID 305 (R): HA 4.555 4.555 4.282 0.273 RESID 305 (R): C 175.442 175.442 176.399 -0.957 RESID 305 (R): CA 54.847 54.847 55.960 -1.113 RESID 305 (R): CB 30.415 30.415 30.367 0.048 RESID 305 (R): H 8.872 8.872 8.602 0.270 RESID 306 (N): N 120.536 120.536 119.671 0.865 RESID 306 (N): HA 4.774 4.774 4.659 0.115 RESID 306 (N): C 175.146 175.146 176.443 -1.297 RESID 306 (N): CA 52.434 52.434 53.249 -0.816 RESID 306 (N): CB 38.294 38.294 38.214 0.080 RESID 306 (N): H 8.367 8.367 7.743 0.624 RESID 307 (S): N 121.694 121.694 122.904 -1.210 RESID 307 (S): HA 4.090 4.090 4.286 -0.196 RESID 307 (S): C 175.970 175.970 175.027 0.943 RESID 307 (S): CA 61.484 61.484 60.332 1.152 RESID 307 (S): CB 62.850 62.850 63.088 -0.238 RESID 307 (S): H 8.656 8.656 8.623 0.033 RESID 308 (K): N 120.961 120.961 122.345 -1.384 RESID 308 (K): HA 4.115 4.115 4.458 -0.343 RESID 308 (K): C 178.999 178.999 178.211 0.788 RESID 308 (K): CA 58.606 58.606 58.837 -0.231 RESID 308 (K): CB 31.614 31.614 32.302 -0.688 RESID 308 (K): H 8.060 8.060 7.743 0.317 RESID 309 (E): N 118.377 118.377 119.751 -1.374 RESID 309 (E): HA 4.198 4.198 4.149 0.049 RESID 309 (E): C 178.136 178.136 178.430 -0.294 RESID 309 (E): CA 57.939 57.939 59.467 -1.528 RESID 309 (E): CB 30.115 30.115 29.814 0.301 RESID 309 (E): H 7.520 7.520 7.697 -0.177 RESID 310 (L): N 118.101 118.101 117.441 0.660 RESID 310 (L): HA 4.168 4.168 4.086 0.082 RESID 310 (L): C 179.112 179.112 178.223 0.889 RESID 310 (L): CA 56.583 56.583 57.649 -1.066 RESID 310 (L): CB 41.611 41.611 41.551 0.060 RESID 310 (L): H 7.741 7.741 7.553 0.188 RESID 311 (E): N 116.130 116.130 118.867 -2.737 RESID 311 (E): HA 4.342 4.342 4.093 0.249 RESID 311 (E): C 176.928 176.928 178.683 -1.755 RESID 311 (E): CA 58.216 58.216 58.646 -0.430 RESID 311 (E): CB 29.608 29.608 29.410 0.198 RESID 311 (E): H 7.747 7.747 7.724 0.023 RESID 312 (T): N 106.131 106.131 117.531 -11.400 RESID 312 (T): HA 4.182 4.182 4.084 0.098 RESID 312 (T): C 172.032 172.032 176.116 -4.084 RESID 312 (T): CA 61.539 61.539 65.497 -3.958 RESID 312 (T): CB 69.426 69.426 68.972 0.454 RESID 312 (T): H 7.446 7.446 7.865 -0.419 RESID 313 (L): N 120.178 120.178 117.234 2.944 RESID 313 (L): HA 5.869 5.869 4.867 1.002 RESID 313 (L): C 175.604 175.604 175.261 0.343 RESID 313 (L): CA 52.838 52.838 54.215 -1.377 RESID 313 (L): CB 46.851 46.851 44.531 2.320 RESID 313 (L): H 7.538 7.538 7.794 -0.256 RESID 314 (I): N 113.990 113.990 109.576 4.414 RESID 314 (I): HA 4.717 4.717 4.609 0.108 RESID 314 (I): C 173.530 173.530 173.759 -0.229 RESID 314 (I): CA 59.368 59.368 59.095 0.273 RESID 314 (I): CB 42.319 42.319 41.618 0.701 RESID 314 (I): H 8.904 8.904 8.207 0.697 RESID 315 (C): N 117.755 117.755 119.494 -1.739 RESID 315 (C): HA 5.914 5.914 5.172 0.742 RESID 315 (C): C 174.153 174.153 175.377 -1.224 RESID 315 (C): CA 57.187 57.187 57.000 0.187 RESID 315 (C): CB 31.754 31.754 27.536 4.218 RESID 315 (C): H 9.021 9.021 8.907 0.114 RESID 316 (L): N 119.952 119.952 126.227 -6.275 RESID 316 (L): HA 5.363 5.363 4.616 0.747 RESID 316 (L): C 176.015 176.015 175.830 0.185 RESID 316 (L): CA 53.072 53.072 54.869 -1.797 RESID 316 (L): CB 45.891 45.891 41.707 4.184 RESID 316 (L): H 8.778 8.778 9.397 -0.619 RESID 317 (F): N 116.116 116.116 125.351 -9.235 RESID 317 (F): HA 4.158 4.158 5.287 -1.129 RESID 317 (F): CA 55.594 55.594 54.504 1.090 RESID 317 (F): CB 37.765 37.765 40.375 -2.610 RESID 317 (F): H 7.827 7.827 8.856 -1.029 RESID 318 (P): HA 5.322 5.322 4.447 0.875 RESID 318 (P): C 175.163 175.163 175.296 -0.133 RESID 318 (P): CA 61.657 61.657 62.674 -1.017 RESID 318 (P): CB 34.356 34.356 32.587 1.769 RESID 319 (L): N 120.206 120.206 119.104 1.102 RESID 319 (L): HA 4.674 4.674 4.306 0.368 RESID 319 (L): C 176.806 176.806 176.146 0.660 RESID 319 (L): CA 52.817 52.817 54.588 -1.771 RESID 319 (L): CB 45.029 45.029 40.748 4.281 RESID 319 (L): H 8.365 8.365 7.491 0.874 RESID 320 (S): N 117.220 117.220 118.847 -1.627 RESID 320 (S): HA 4.475 4.475 4.354 0.121 RESID 320 (S): C 174.677 174.677 175.607 -0.930 RESID 320 (S): CA 57.768 57.768 58.078 -0.310 RESID 320 (S): CB 64.118 64.118 65.155 -1.037 RESID 320 (S): H 8.652 8.652 7.909 0.744 RESID 321 (D): N 121.514 121.514 119.962 1.552 RESID 321 (D): HA 4.471 4.471 4.535 -0.064 RESID 321 (D): C 176.811 176.811 176.108 0.703 RESID 321 (D): CA 55.388 55.388 56.040 -0.652 RESID 321 (D): CB 40.060 40.060 40.245 -0.185 RESID 321 (D): H 8.587 8.587 8.705 -0.118 RESID 322 (K): N 117.990 117.990 118.784 -0.794 RESID 322 (K): HA 4.331 4.331 4.435 -0.104 RESID 322 (K): C 176.804 176.804 175.421 1.383 RESID 322 (K): CA 55.545 55.545 55.855 -0.310 RESID 322 (K): CB 31.942 31.942 33.280 -1.338 RESID 322 (K): H 8.053 8.053 8.104 -0.051 RESID 323 (V): N 119.570 119.570 118.224 1.346 RESID 323 (V): HA 3.922 3.922 4.204 -0.282 RESID 323 (V): C 173.362 173.362 174.565 -1.203 RESID 323 (V): CA 63.294 63.294 60.329 2.965 RESID 323 (V): CB 32.410 32.410 33.936 -1.526 RESID 323 (V): H 7.333 7.333 7.371 -0.038 RESID 324 (S): N 118.908 118.908 114.637 4.271 RESID 324 (S): HA 5.104 5.104 4.864 0.240 RESID 324 (S): CA 55.114 55.114 56.553 -1.438 RESID 324 (S): CB 64.522 64.522 64.873 -0.351 RESID 324 (S): H 7.099 7.099 8.091 -0.992 RESID 325 (P): HA 4.038 4.038 4.140 -0.102 RESID 325 (P): C 178.107 178.107 178.403 -0.296 RESID 325 (P): CA 66.275 66.275 65.637 0.638 RESID 325 (P): CB 31.873 31.873 31.963 -0.090 RESID 326 (S): N 111.480 111.480 114.133 -2.653 RESID 326 (S): HA 4.179 4.179 4.232 -0.053 RESID 326 (S): C 176.897 176.897 176.726 0.171 RESID 326 (S): CA 61.731 61.731 61.139 0.592 RESID 326 (S): CB 62.211 62.211 62.592 -0.381 RESID 326 (S): H 8.172 8.172 8.264 -0.092 RESID 327 (L): N 123.898 123.898 122.194 1.704 RESID 327 (L): HA 4.311 4.311 4.032 0.279 RESID 327 (L): C 180.292 180.292 178.717 1.575 RESID 327 (L): CA 57.921 57.921 57.642 0.279 RESID 327 (L): CB 42.694 42.694 41.452 1.242 RESID 327 (L): H 7.751 7.751 8.097 -0.346 RESID 328 (I): N 119.411 119.411 119.884 -0.473 RESID 328 (I): HA 3.627 3.627 3.724 -0.097 RESID 328 (I): C 176.884 176.884 177.821 -0.937 RESID 328 (I): CA 65.153 65.153 64.783 0.370 RESID 328 (I): CB 37.446 37.446 38.085 -0.639 RESID 328 (I): H 7.636 7.636 7.701 -0.065 RESID 329 (C): N 120.430 120.430 118.803 1.627 RESID 329 (C): HA 3.743 3.743 3.939 -0.196 RESID 329 (C): C 176.205 176.205 177.004 -0.799 RESID 329 (C): CA 63.564 63.564 63.514 0.050 RESID 329 (C): CB 26.285 26.285 27.034 -0.749 RESID 329 (C): H 8.640 8.640 7.565 1.075 RESID 330 (Q): N 118.263 118.263 119.396 -1.133 RESID 330 (Q): HA 4.099 4.099 3.938 0.161 RESID 330 (Q): C 177.445 177.445 178.512 -1.067 RESID 330 (Q): CA 59.496 59.496 58.772 0.724 RESID 330 (Q): CB 28.469 28.469 28.090 0.379 RESID 330 (Q): H 8.213 8.213 8.072 0.141 RESID 331 (F): N 121.411 121.411 120.440 0.971 RESID 331 (F): HA 4.661 4.661 4.159 0.502 RESID 331 (F): C 177.475 177.475 177.389 0.086 RESID 331 (F): CA 60.181 60.181 60.925 -0.744 RESID 331 (F): CB 39.561 39.561 38.884 0.677 RESID 331 (F): H 7.806 7.806 8.041 -0.235 RESID 332 (L): N 119.016 119.016 119.413 -0.397 RESID 332 (L): HA 3.508 3.508 3.623 -0.115 RESID 332 (L): C 178.495 178.495 179.086 -0.591 RESID 332 (L): CA 57.545 57.545 57.732 -0.187 RESID 332 (L): CB 40.880 40.880 41.513 -0.633 RESID 332 (L): H 8.436 8.436 7.790 0.646 RESID 333 (Q): N 116.210 116.210 117.033 -0.823 RESID 333 (Q): HA 4.590 4.590 4.226 0.364 RESID 333 (Q): C 178.499 178.499 178.601 -0.102 RESID 333 (Q): CA 58.875 58.875 58.410 0.465 RESID 333 (Q): CB 30.846 30.846 28.425 2.421 RESID 333 (Q): H 8.236 8.236 8.371 -0.135 RESID 334 (E): N 117.050 117.050 119.630 -2.580 RESID 334 (E): HA 4.116 4.116 4.087 0.029 RESID 334 (E): C 177.407 177.407 178.006 -0.599 RESID 334 (E): CA 58.756 58.756 58.960 -0.204 RESID 334 (E): CB 30.518 30.518 29.743 0.775 RESID 334 (E): H 8.926 8.926 8.171 0.755 RESID 335 (E): N 114.950 114.950 117.131 -2.181 RESID 335 (E): HA 4.354 4.354 4.258 0.096 RESID 335 (E): C 176.873 176.873 178.444 -1.571 RESID 335 (E): CA 57.018 57.018 56.988 0.030 RESID 335 (E): CB 29.537 29.537 30.870 -1.333 RESID 335 (E): H 8.054 8.054 7.793 0.261 RESID 336 (I): N 115.649 115.649 117.531 -1.882 RESID 336 (I): HA 3.895 3.895 4.073 -0.178 RESID 336 (I): C 175.873 175.873 176.187 -0.314 RESID 336 (I): CA 58.097 58.097 61.088 -2.991 RESID 336 (I): CB 35.077 35.077 37.589 -2.512 RESID 336 (I): H 6.749 6.749 7.500 -0.751 RESID 337 (H): N 111.685 111.685 114.791 -3.106 RESID 337 (H): HA 4.520 4.520 4.285 0.235 RESID 337 (H): C 174.787 174.787 174.070 0.717 RESID 337 (H): CA 56.387 56.387 56.725 -0.338 RESID 337 (H): CB 24.947 24.947 27.643 -2.696 RESID 337 (H): H 6.652 6.652 7.603 -0.951 RESID 338 (I): N 118.069 118.069 119.225 -1.156 RESID 338 (I): HA 4.433 4.433 3.964 0.469 RESID 338 (I): C 175.031 175.031 175.080 -0.049 RESID 338 (I): CA 60.737 60.737 63.175 -2.438 RESID 338 (I): CB 38.861 38.861 38.160 0.701 RESID 338 (I): H 7.963 7.963 7.360 0.603 RESID 339 (N): N 123.991 123.991 123.238 0.753 RESID 339 (N): HA 4.691 4.691 4.817 -0.126 RESID 339 (N): C 176.381 176.381 175.735 0.646 RESID 339 (N): CA 53.296 53.296 51.380 1.916 RESID 339 (N): CB 40.570 40.570 39.923 0.647 RESID 339 (N): H 9.222 9.222 7.846 1.376 RESID 340 (E): N 125.549 125.549 118.810 6.739 RESID 340 (E): HA 3.792 3.792 4.006 -0.214 RESID 340 (E): C 177.988 177.988 177.155 0.833 RESID 340 (E): CA 59.807 59.807 59.320 0.487 RESID 340 (E): CB 29.143 29.143 28.590 0.553 RESID 340 (E): H 8.971 8.971 8.943 0.028 RESID 341 (K): N 116.019 116.019 116.705 -0.686 RESID 341 (K): HA 4.117 4.117 4.372 -0.255 RESID 341 (K): C 177.283 177.283 177.513 -0.230 RESID 341 (K): CA 57.718 57.718 57.185 0.533 RESID 341 (K): CB 31.650 31.650 32.977 -1.327 RESID 341 (K): H 8.424 8.424 7.633 0.791 RESID 342 (D): N 117.576 117.576 119.238 -1.662 RESID 342 (D): HA 4.444 4.444 4.664 -0.220 RESID 342 (D): C 175.454 175.454 176.399 -0.945 RESID 342 (D): CA 56.002 56.002 56.365 -0.363 RESID 342 (D): CB 41.937 41.937 42.332 -0.395 RESID 342 (D): H 7.908 7.908 8.614 -0.706 RESID 343 (I): N 120.515 120.515 118.877 1.638 RESID 343 (I): HA 3.875 3.875 4.586 -0.711 RESID 343 (I): C 174.966 174.966 174.843 0.123 RESID 343 (I): CA 61.101 61.101 59.794 1.307 RESID 343 (I): CB 39.931 39.931 39.546 0.385 RESID 343 (I): H 7.480 7.480 7.561 -0.081 RESID 344 (R): N 125.353 125.353 125.601 -0.248 RESID 344 (R): HA 4.291 4.291 4.256 0.035 RESID 344 (R): C 176.642 176.642 176.493 0.149 RESID 344 (R): CA 57.550 57.550 57.880 -0.330 RESID 344 (R): CB 30.848 30.848 31.554 -0.706 RESID 344 (R): H 9.063 9.063 8.960 0.103 RESID 345 (K): N 116.212 116.212 117.207 -0.995 RESID 345 (K): HA 4.417 4.417 4.410 0.007 RESID 345 (K): C 173.004 173.004 173.815 -0.811 RESID 345 (K): CA 55.873 55.873 56.058 -0.185 RESID 345 (K): CB 36.582 36.582 36.108 0.474 RESID 345 (K): H 7.569 7.569 7.452 0.117 RESID 346 (I): N 122.685 122.685 122.060 0.625 RESID 346 (I): HA 4.731 4.731 4.994 -0.263 RESID 346 (I): C 174.163 174.163 173.421 0.742 RESID 346 (I): CA 60.843 60.843 59.833 1.010 RESID 346 (I): CB 40.816 40.816 40.262 0.554 RESID 346 (I): H 8.229 8.229 8.464 -0.235 RESID 347 (L): N 126.095 126.095 127.069 -0.974 RESID 347 (L): HA 4.775 4.775 4.800 -0.025 RESID 347 (L): C 175.764 175.764 174.626 1.138 RESID 347 (L): CA 52.746 52.746 54.018 -1.272 RESID 347 (L): CB 45.364 45.364 46.430 -1.066 RESID 347 (L): H 9.279 9.279 9.041 0.238 RESID 348 (L): N 122.946 122.946 121.652 1.294 RESID 348 (L): HA 4.338 4.338 4.893 -0.555 RESID 348 (L): C 176.476 176.476 176.313 0.163 RESID 348 (L): CA 55.221 55.221 53.239 1.982 RESID 348 (L): CB 41.496 41.496 43.150 -1.653 RESID 348 (L): H 8.925 8.925 8.276 0.649 RESID 349 (V): N 123.378 123.378 121.531 1.847 RESID 349 (V): HA 4.385 4.385 4.474 -0.089 RESID 349 (V): C 176.335 176.335 175.359 0.976 RESID 349 (V): CA 59.595 59.595 60.343 -0.748 RESID 349 (V): CB 31.100 31.100 35.310 -4.210 RESID 349 (V): H 8.637 8.637 8.960 -0.323 RESID 350 (S): N 124.152 124.152 120.906 3.246 RESID 350 (S): HA 3.907 3.907 4.579 -0.672 RESID 350 (S): C 177.518 177.518 173.940 3.578 RESID 350 (S): CA 62.261 62.261 58.405 3.856 RESID 350 (S): CB 62.301 62.301 63.446 -1.145 RESID 350 (S): H 8.755 8.755 8.755 -0.000 RESID 351 (D): N 119.224 119.224 120.409 -1.185 RESID 351 (D): HA 3.964 3.964 4.390 -0.426 RESID 351 (D): C 174.721 174.721 176.443 -1.722 RESID 351 (D): CA 56.162 56.162 54.675 1.487 RESID 351 (D): CB 40.102 40.102 41.117 -1.015 RESID 351 (D): H 9.011 9.011 7.790 1.221 RESID 352 (F): N 110.179 110.179 115.991 -5.812 RESID 352 (F): HA 3.983 3.983 3.961 0.022 RESID 352 (F): C 173.268 173.268 175.199 -1.931 RESID 352 (F): CA 56.221 56.221 56.764 -0.543 RESID 352 (F): CB 39.789 39.789 37.638 2.151 RESID 352 (F): H 6.702 6.702 6.612 0.090 RESID 353 (N): N 114.980 114.980 115.705 -0.725 RESID 353 (N): HA 4.665 4.665 4.677 -0.012 RESID 353 (N): C 174.360 174.360 174.842 -0.482 RESID 353 (N): CA 54.158 54.158 53.839 0.319 RESID 353 (N): CB 37.889 37.889 37.127 0.762 RESID 353 (N): H 7.708 7.708 8.296 -0.588 RESID 354 (G): N 102.117 102.117 102.786 -0.669 RESID 354 (G): C 173.093 173.093 171.943 1.150 RESID 354 (G): CA 45.413 45.413 43.691 1.722 RESID 354 (G): H 7.722 7.722 8.178 -0.456 RESID 355 (A): N 120.262 120.262 123.855 -3.593 RESID 355 (A): HA 5.055 5.055 5.086 -0.031 RESID 355 (A): C 174.731 174.731 175.694 -0.963 RESID 355 (A): CA 51.429 51.429 50.177 1.252 RESID 355 (A): CB 22.924 22.924 20.850 2.074 RESID 355 (A): H 8.785 8.785 9.049 -0.264 RESID 356 (I): N 121.244 121.244 126.979 -5.735 RESID 356 (I): HA 4.711 4.711 5.088 -0.377 RESID 356 (I): C 174.154 174.154 174.002 0.152 RESID 356 (I): CA 60.570 60.570 60.648 -0.077 RESID 356 (I): CB 41.943 41.943 39.804 2.139 RESID 356 (I): H 9.390 9.390 8.362 1.028 RESID 357 (I): N 127.255 127.255 129.206 -1.951 RESID 357 (I): HA 4.433 4.433 4.781 -0.348 RESID 357 (I): C 174.004 174.004 174.639 -0.635 RESID 357 (I): CA 59.826 59.826 60.372 -0.546 RESID 357 (I): CB 38.965 38.965 42.581 -3.616 RESID 357 (I): H 9.291 9.291 8.773 0.518 RESID 358 (I): N 124.623 124.623 126.926 -2.303 RESID 358 (I): HA 4.293 4.293 4.429 -0.137 RESID 358 (I): C 176.052 176.052 175.932 0.120 RESID 358 (I): CA 61.079 61.079 60.579 0.500 RESID 358 (I): CB 38.373 38.373 37.312 1.061 RESID 358 (I): H 8.681 8.681 8.715 -0.034 RESID 359 (F): N 126.100 126.100 125.954 0.146 RESID 359 (F): HA 5.130 5.130 4.241 0.889 RESID 359 (F): C 175.355 175.355 177.394 -2.039 RESID 359 (F): CA 58.156 58.156 62.978 -4.822 RESID 359 (F): CB 41.592 41.592 39.212 2.380 RESID 359 (F): H 9.086 9.086 8.857 0.229 RESID 360 (R): N 115.935 115.935 113.842 2.093 RESID 360 (R): HA 4.068 4.068 4.506 -0.438 RESID 360 (R): C 175.099 175.099 174.423 0.676 RESID 360 (R): CA 58.594 58.594 57.230 1.365 RESID 360 (R): CB 30.664 30.664 33.483 -2.819 RESID 360 (R): H 8.268 8.268 8.665 -0.397 RESID 361 (D): N 113.892 113.892 115.768 -1.876 RESID 361 (D): HA 4.880 4.880 4.675 0.205 RESID 361 (D): C 176.087 176.087 176.240 -0.153 RESID 361 (D): CA 53.329 53.329 51.862 1.467 RESID 361 (D): CB 44.131 44.131 43.384 0.747 RESID 361 (D): H 7.673 7.673 8.042 -0.369 RESID 362 (S): N 118.590 118.590 118.903 -0.313 RESID 362 (S): HA 4.310 4.310 4.290 0.020 RESID 362 (S): C 176.600 176.600 175.980 0.620 RESID 362 (S): CA 60.739 60.739 61.444 -0.706 RESID 362 (S): CB 62.872 62.872 63.130 -0.258 RESID 362 (S): H 9.103 9.103 8.650 0.453 RESID 363 (K): N 125.872 125.872 121.644 4.228 RESID 363 (K): HA 4.134 4.134 4.010 0.124 RESID 363 (K): C 179.386 179.386 178.692 0.694 RESID 363 (K): CA 59.283 59.283 58.535 0.748 RESID 363 (K): CB 31.491 31.491 31.792 -0.301 RESID 363 (K): H 8.332 8.332 8.209 0.123 RESID 364 (F): N 123.145 123.145 118.180 4.965 RESID 364 (F): HA 3.968 3.968 4.307 -0.339 RESID 364 (F): C 177.819 177.819 177.537 0.282 RESID 364 (F): CA 61.588 61.588 58.597 2.991 RESID 364 (F): CB 39.963 39.963 37.551 2.412 RESID 364 (F): H 8.482 8.482 6.999 1.483 RESID 365 (A): N 119.451 119.451 122.126 -2.675 RESID 365 (A): HA 3.396 3.396 3.728 -0.332 RESID 365 (A): C 178.100 178.100 179.325 -1.225 RESID 365 (A): CA 55.584 55.584 55.020 0.563 RESID 365 (A): CB 18.265 18.265 17.778 0.487 RESID 365 (A): H 7.835 7.835 8.058 -0.223 RESID 366 (A): N 117.626 117.626 120.194 -2.568 RESID 366 (A): HA 4.033 4.033 4.163 -0.130 RESID 366 (A): C 180.569 180.569 179.637 0.932 RESID 366 (A): CA 54.996 54.996 54.629 0.367 RESID 366 (A): CB 18.040 18.040 18.455 -0.415 RESID 366 (A): H 7.680 7.680 7.599 0.081 RESID 367 (K): N 118.273 118.273 119.259 -0.986 RESID 367 (K): HA 3.998 3.998 4.099 -0.101 RESID 367 (K): C 178.964 178.964 178.771 0.193 RESID 367 (K): CA 58.803 58.803 58.653 0.150 RESID 367 (K): CB 32.106 32.106 32.099 0.007 RESID 367 (K): H 7.302 7.302 7.942 -0.640 RESID 368 (M): N 117.578 117.578 119.424 -1.846 RESID 368 (M): HA 4.273 4.273 4.340 -0.067 RESID 368 (M): C 178.167 178.167 177.792 0.375 RESID 368 (M): CA 55.734 55.734 56.259 -0.525 RESID 368 (M): CB 32.382 32.382 32.133 0.249 RESID 368 (M): H 7.785 7.785 7.956 -0.171 RESID 369 (L): N 120.984 120.984 122.017 -1.033 RESID 369 (L): HA 3.786 3.786 3.969 -0.183 RESID 369 (L): C 179.060 179.060 178.867 0.193 RESID 369 (L): CA 59.377 59.377 58.390 0.987 RESID 369 (L): CB 42.354 42.354 41.955 0.399 RESID 369 (L): H 8.197 8.197 7.902 0.295 RESID 370 (M): N 114.071 114.071 114.629 -0.558 RESID 370 (M): HA 4.277 4.277 4.303 -0.026 RESID 370 (M): C 178.184 178.184 178.072 0.112 RESID 370 (M): CA 57.627 57.627 56.680 0.947 RESID 370 (M): CB 32.543 32.543 31.740 0.803 RESID 370 (M): H 7.018 7.018 7.900 -0.882 RESID 371 (I): N 118.056 118.056 117.110 0.946 RESID 371 (I): HA 3.885 3.885 4.035 -0.150 RESID 371 (I): C 177.491 177.491 177.806 -0.315 RESID 371 (I): CA 63.571 63.571 61.910 1.661 RESID 371 (I): CB 38.716 38.716 37.783 0.932 RESID 371 (I): H 7.615 7.615 7.734 -0.119 RESID 372 (L): N 116.858 116.858 119.710 -2.852 RESID 372 (L): HA 4.100 4.100 4.458 -0.358 RESID 372 (L): C 178.360 178.360 176.429 1.931 RESID 372 (L): CA 55.929 55.929 55.595 0.334 RESID 372 (L): CB 42.309 42.309 43.585 -1.276 RESID 372 (L): H 8.160 8.160 8.189 -0.029 RESID 373 (N): N 117.015 117.015 116.347 0.668 RESID 373 (N): HA 4.348 4.348 4.686 -0.338 RESID 373 (N): C 175.671 175.671 175.025 0.646 RESID 373 (N): CA 55.793 55.793 54.117 1.676 RESID 373 (N): CB 38.434 38.434 38.989 -0.555 RESID 373 (N): H 7.058 7.058 7.992 -0.934 RESID 374 (G): N 116.878 116.878 113.163 3.715 RESID 374 (G): C 174.602 174.602 173.865 0.737 RESID 374 (G): CA 45.842 45.842 45.105 0.737 RESID 374 (G): H 9.053 9.053 8.304 0.749 RESID 375 (S): N 116.615 116.615 115.907 0.708 RESID 375 (S): HA 4.407 4.407 4.821 -0.414 RESID 375 (S): C 171.580 171.580 173.242 -1.662 RESID 375 (S): CA 59.280 59.280 57.021 2.259 RESID 375 (S): CB 64.303 64.303 65.352 -1.049 RESID 375 (S): H 7.666 7.666 8.249 -0.583 RESID 376 (Q): N 117.824 117.824 119.641 -1.817 RESID 376 (Q): HA 4.893 4.893 5.494 -0.601 RESID 376 (Q): C 175.033 175.033 174.896 0.137 RESID 376 (Q): CA 54.885 54.885 55.064 -0.179 RESID 376 (Q): CB 30.733 30.733 32.230 -1.496 RESID 376 (Q): H 8.381 8.381 8.441 -0.060 RESID 377 (F): N 124.095 124.095 124.132 -0.037 RESID 377 (F): HA 4.472 4.472 4.623 -0.151 RESID 377 (F): C 174.760 174.760 174.065 0.695 RESID 377 (F): CA 56.009 56.009 58.129 -2.120 RESID 377 (F): CB 41.519 41.519 42.071 -0.552 RESID 377 (F): H 8.974 8.974 9.234 -0.260 RESID 378 (Q): N 126.108 126.108 120.765 5.343 RESID 378 (Q): HA 3.505 3.505 3.978 -0.473 RESID 378 (Q): C 176.162 176.162 175.576 0.586 RESID 378 (Q): CA 56.570 56.570 56.417 0.153 RESID 378 (Q): CB 26.070 26.070 28.174 -2.104 RESID 378 (Q): H 9.139 9.139 8.634 0.505 RESID 379 (G): N 103.132 103.132 104.016 -0.884 RESID 379 (G): C 173.587 173.587 173.472 0.115 RESID 379 (G): CA 45.382 45.382 44.857 0.525 RESID 379 (G): H 8.580 8.580 8.075 0.505 RESID 380 (K): N 119.783 119.783 119.074 0.709 RESID 380 (K): HA 4.697 4.697 4.566 0.131 RESID 380 (K): C 174.500 174.500 174.790 -0.290 RESID 380 (K): CA 54.019 54.019 54.988 -0.969 RESID 380 (K): CB 35.919 35.919 35.690 0.230 RESID 380 (K): H 7.457 7.457 7.671 -0.214 RESID 381 (V): N 121.517 121.517 123.825 -2.308 RESID 381 (V): HA 4.294 4.294 4.996 -0.702 RESID 381 (V): C 176.729 176.729 175.365 1.364 RESID 381 (V): CA 63.176 63.176 61.555 1.621 RESID 381 (V): CB 32.073 32.073 32.001 0.073 RESID 381 (V): H 8.256 8.256 8.542 -0.286 RESID 382 (I): N 124.746 124.746 125.376 -0.630 RESID 382 (I): HA 4.533 4.533 4.627 -0.094 RESID 382 (I): C 173.501 173.501 174.187 -0.686 RESID 382 (I): CA 59.249 59.249 59.301 -0.052 RESID 382 (I): CB 41.995 41.995 38.680 3.315 RESID 382 (I): H 8.788 8.788 8.280 0.508 RESID 383 (R): N 119.723 119.723 123.378 -3.655 RESID 383 (R): HA 4.608 4.608 4.820 -0.212 RESID 383 (R): C 173.979 173.979 174.182 -0.203 RESID 383 (R): CA 53.178 53.178 54.231 -1.053 RESID 383 (R): CB 31.724 31.724 33.465 -1.741 RESID 383 (R): H 8.500 8.500 8.479 0.021 RESID 384 (S): N 110.386 110.386 113.696 -3.310 RESID 384 (S): HA 5.685 5.685 5.093 0.592 RESID 384 (S): C 174.791 174.791 173.326 1.465 RESID 384 (S): CA 54.419 54.419 56.343 -1.924 RESID 384 (S): CB 67.147 67.147 65.314 1.833 RESID 384 (S): H 7.700 7.700 8.578 -0.878 RESID 385 (G): N 106.738 106.738 108.465 -1.727 RESID 385 (G): C 171.619 171.619 172.404 -0.785 RESID 385 (G): CA 45.904 45.904 45.394 0.510 RESID 385 (G): H 8.360 8.360 8.460 -0.100 RESID 386 (T): N 111.493 111.493 113.192 -1.699 RESID 386 (T): HA 4.604 4.604 4.805 -0.201 RESID 386 (T): C 175.600 175.600 175.635 -0.035 RESID 386 (T): CA 60.901 60.901 60.661 0.240 RESID 386 (T): CB 71.709 71.709 71.123 0.586 RESID 386 (T): H 9.274 9.274 8.066 1.208 RESID 387 (I): N 121.293 121.293 119.536 1.757 RESID 387 (I): HA 3.881 3.881 3.811 0.070 RESID 387 (I): C 178.109 178.109 177.646 0.463 RESID 387 (I): CA 65.826 65.826 63.794 2.032 RESID 387 (I): CB 37.717 37.717 36.800 0.917 RESID 387 (I): H 9.339 9.339 8.191 1.148 RESID 388 (N): N 117.358 117.358 119.107 -1.749 RESID 388 (N): HA 4.224 4.224 4.276 -0.052 RESID 388 (N): C 178.040 178.040 176.724 1.316 RESID 388 (N): CA 56.205 56.205 56.689 -0.484 RESID 388 (N): CB 37.719 37.719 38.303 -0.584 RESID 388 (N): H 8.162 8.162 8.242 -0.080 RESID 389 (D): N 121.336 121.336 120.145 1.191 RESID 389 (D): HA 4.236 4.236 4.074 0.162 RESID 389 (D): C 177.813 177.813 177.473 0.340 RESID 389 (D): CA 57.639 57.639 56.462 1.177 RESID 389 (D): CB 40.497 40.497 40.482 0.015 RESID 389 (D): H 7.865 7.865 8.334 -0.469 RESID 390 (M): N 122.932 122.932 116.722 6.210 RESID 390 (M): HA 4.499 4.499 4.072 0.427 RESID 390 (M): C 178.081 178.081 177.847 0.234 RESID 390 (M): CA 58.402 58.402 58.471 -0.069 RESID 390 (M): CB 32.263 32.263 32.480 -0.216 RESID 390 (M): H 7.874 7.874 7.289 0.585 RESID 391 (K): N 118.764 118.764 120.137 -1.373 RESID 391 (K): HA 3.484 3.484 4.081 -0.597 RESID 391 (K): C 178.102 178.102 179.415 -1.313 RESID 391 (K): CA 60.070 60.070 58.941 1.129 RESID 391 (K): CB 32.468 32.468 31.550 0.918 RESID 391 (K): H 7.994 7.994 8.070 -0.076 RESID 392 (R): N 118.974 118.974 120.352 -1.378 RESID 392 (R): HA 3.971 3.971 4.495 -0.524 RESID 392 (R): C 178.433 178.433 179.166 -0.733 RESID 392 (R): CA 59.485 59.485 58.761 0.724 RESID 392 (R): CB 30.282 30.282 29.933 0.349 RESID 392 (R): H 8.088 8.088 7.724 0.364 RESID 393 (Y): N 119.904 119.904 119.157 0.747 RESID 393 (Y): HA 4.017 4.017 4.030 -0.013 RESID 393 (Y): C 177.819 177.819 178.442 -0.623 RESID 393 (Y): CA 61.926 61.926 59.093 2.833 RESID 393 (Y): CB 39.373 39.373 36.783 2.590 RESID 393 (Y): H 8.058 8.058 7.581 0.477 RESID 394 (Y): N 119.418 119.418 120.775 -1.357 RESID 394 (Y): HA 4.167 4.167 4.229 -0.062 RESID 394 (Y): C 177.920 177.920 177.230 0.690 RESID 394 (Y): CA 61.764 61.764 60.097 1.667 RESID 394 (Y): CB 39.162 39.162 38.493 0.669 RESID 394 (Y): H 7.846 7.846 8.259 -0.413 RESID 395 (N): N 117.373 117.373 117.209 0.164 RESID 395 (N): HA 4.414 4.414 3.980 0.434 RESID 395 (N): C 176.906 176.906 177.686 -0.780 RESID 395 (N): CA 55.691 55.691 56.395 -0.704 RESID 395 (N): CB 38.472 38.472 37.444 1.028 RESID 395 (N): H 8.499 8.499 8.283 0.216 RESID 396 (N): N 118.101 118.101 118.377 -0.276 RESID 396 (N): HA 4.531 4.531 4.527 0.004 RESID 396 (N): C 176.450 176.450 177.462 -1.012 RESID 396 (N): CA 54.775 54.775 55.575 -0.800 RESID 396 (N): CB 38.543 38.543 38.717 -0.174 RESID 396 (N): H 8.081 8.081 8.089 -0.008 RESID 397 (Q): N 118.903 118.903 118.878 0.025 RESID 397 (Q): HA 3.977 3.977 4.216 -0.239 RESID 397 (Q): C 176.907 176.907 178.116 -1.209 RESID 397 (Q): CA 56.815 56.815 58.069 -1.254 RESID 397 (Q): CB 28.610 28.610 28.995 -0.385 RESID 397 (Q): H 7.772 7.772 7.888 -0.116 RESID 398 (Q): N 118.101 118.101 117.462 0.639 RESID 398 (Q): HA 3.920 3.920 4.064 -0.144 RESID 398 (Q): C 176.321 176.321 176.692 -0.371 RESID 398 (Q): CA 56.554 56.554 57.628 -1.074 RESID 398 (Q): CB 28.650 28.650 29.156 -0.506 RESID 398 (Q): H 7.854 7.854 8.131 -0.277 N HA C CA CB H RESID 294 (E): -4.471 0.102 -1.492 -2.174 0.412 -0.632 RESID 295 (R): 3.559 0.086 -1.068 -1.452 0.421 -0.318 RESID 296 (N): 0.172 -0.097 -0.165 -1.144 -0.429 0.244 RESID 297 (E): 3.180 0.183 -1.143 -0.695 0.262 -0.115 RESID 298 (V): -1.300 -0.202 -0.795 1.358 0.893 -0.556 RESID 299 (K): -1.715 -0.171 0.407 0.178 0.018 -0.042 RESID 300 (R): 0.017 -0.174 0.668 0.145 0.090 -0.352 RESID 301 (L): 2.934 -0.275 1.452 1.440 -0.195 0.300 RESID 302 (L): -1.046 -0.233 -0.893 1.126 -0.971 0.681 RESID 303 (A): -1.606 0.216 -0.295 -1.155 0.076 -0.601 RESID 304 (S): 0.558 0.003 0.770 0.745 -0.056 -0.538 RESID 305 (R): 0.247 0.273 -0.957 -1.113 0.048 0.270 RESID 306 (N): 0.865 0.115 -1.297 -0.816 0.080 0.624 RESID 307 (S): -1.210 -0.196 0.943 1.152 -0.238 0.033 RESID 308 (K): -1.384 -0.343 0.788 -0.231 -0.688 0.317 RESID 309 (E): -1.374 0.049 -0.294 -1.528 0.301 -0.177 RESID 310 (L): 0.660 0.082 0.889 -1.066 0.060 0.188 RESID 311 (E): -2.737 0.249 -1.755 -0.430 0.198 0.023 RESID 312 (T): -11.400 0.098 -4.084 -3.958 0.454 -0.419 RESID 313 (L): 2.944 1.002 0.343 -1.377 2.320 -0.256 RESID 314 (I): 4.414 0.108 -0.229 0.273 0.701 0.697 RESID 315 (C): -1.739 0.742 -1.224 0.187 4.218 0.114 RESID 316 (L): -6.275 0.747 0.185 -1.797 4.184 -0.619 RESID 317 (F): -9.235 -1.129 ----- 1.090 -2.610 -1.029 RESID 318 (P): ----- 0.875 -0.133 -1.017 1.769 ----- RESID 319 (L): 1.102 0.368 0.660 -1.771 4.281 0.874 RESID 320 (S): -1.627 0.121 -0.930 -0.310 -1.037 0.744 RESID 321 (D): 1.552 -0.064 0.703 -0.652 -0.185 -0.118 RESID 322 (K): -0.794 -0.104 1.383 -0.310 -1.338 -0.051 RESID 323 (V): 1.346 -0.282 -1.203 2.965 -1.526 -0.038 RESID 324 (S): 4.271 0.240 ----- -1.438 -0.351 -0.992 RESID 325 (P): ----- -0.102 -0.296 0.638 -0.090 ----- RESID 326 (S): -2.653 -0.053 0.171 0.592 -0.381 -0.092 RESID 327 (L): 1.704 0.279 1.575 0.279 1.242 -0.346 RESID 328 (I): -0.473 -0.097 -0.937 0.370 -0.639 -0.065 RESID 329 (C): 1.627 -0.196 -0.799 0.050 -0.749 1.075 RESID 330 (Q): -1.133 0.161 -1.067 0.724 0.379 0.141 RESID 331 (F): 0.971 0.502 0.086 -0.744 0.677 -0.235 RESID 332 (L): -0.397 -0.115 -0.591 -0.187 -0.633 0.646 RESID 333 (Q): -0.823 0.364 -0.102 0.465 2.421 -0.135 RESID 334 (E): -2.580 0.029 -0.599 -0.204 0.775 0.755 RESID 335 (E): -2.181 0.096 -1.571 0.030 -1.333 0.261 RESID 336 (I): -1.882 -0.178 -0.314 -2.991 -2.512 -0.751 RESID 337 (H): -3.106 0.235 0.717 -0.338 -2.696 -0.951 RESID 338 (I): -1.156 0.469 -0.049 -2.438 0.701 0.603 RESID 339 (N): 0.753 -0.126 0.646 1.916 0.647 1.376 RESID 340 (E): 6.739 -0.214 0.833 0.487 0.553 0.028 RESID 341 (K): -0.686 -0.255 -0.230 0.533 -1.327 0.791 RESID 342 (D): -1.662 -0.220 -0.945 -0.363 -0.395 -0.706 RESID 343 (I): 1.638 -0.711 0.123 1.307 0.385 -0.081 RESID 344 (R): -0.248 0.035 0.149 -0.330 -0.706 0.103 RESID 345 (K): -0.995 0.007 -0.811 -0.185 0.474 0.117 RESID 346 (I): 0.625 -0.263 0.742 1.010 0.554 -0.235 RESID 347 (L): -0.974 -0.025 1.138 -1.272 -1.066 0.238 RESID 348 (L): 1.294 -0.555 0.163 1.982 -1.653 0.649 RESID 349 (V): 1.847 -0.089 0.976 -0.748 -4.210 -0.323 RESID 350 (S): 3.246 -0.672 3.578 3.856 -1.145 -0.000 RESID 351 (D): -1.185 -0.426 -1.722 1.487 -1.015 1.221 RESID 352 (F): -5.812 0.022 -1.931 -0.543 2.151 0.090 RESID 353 (N): -0.725 -0.012 -0.482 0.319 0.762 -0.588 RESID 354 (G): -0.669 ----- 1.150 1.722 ----- -0.456 RESID 355 (A): -3.593 -0.031 -0.963 1.252 2.074 -0.264 RESID 356 (I): -5.735 -0.377 0.152 -0.077 2.139 1.028 RESID 357 (I): -1.951 -0.348 -0.635 -0.546 -3.616 0.518 RESID 358 (I): -2.303 -0.137 0.120 0.500 1.061 -0.034 RESID 359 (F): 0.146 0.889 -2.039 -4.822 2.380 0.229 RESID 360 (R): 2.093 -0.438 0.676 1.365 -2.819 -0.397 RESID 361 (D): -1.876 0.205 -0.153 1.467 0.747 -0.369 RESID 362 (S): -0.313 0.020 0.620 -0.706 -0.258 0.453 RESID 363 (K): 4.228 0.124 0.694 0.748 -0.301 0.123 RESID 364 (F): 4.965 -0.339 0.282 2.991 2.412 1.483 RESID 365 (A): -2.675 -0.332 -1.225 0.563 0.487 -0.223 RESID 366 (A): -2.568 -0.130 0.932 0.367 -0.415 0.081 RESID 367 (K): -0.986 -0.101 0.193 0.150 0.007 -0.640 RESID 368 (M): -1.846 -0.067 0.375 -0.525 0.249 -0.171 RESID 369 (L): -1.033 -0.183 0.193 0.987 0.399 0.295 RESID 370 (M): -0.558 -0.026 0.112 0.947 0.803 -0.882 RESID 371 (I): 0.946 -0.150 -0.315 1.661 0.932 -0.119 RESID 372 (L): -2.852 -0.358 1.931 0.334 -1.276 -0.029 RESID 373 (N): 0.668 -0.338 0.646 1.676 -0.555 -0.934 RESID 374 (G): 3.715 ----- 0.737 0.737 ----- 0.749 RESID 375 (S): 0.708 -0.414 -1.662 2.259 -1.049 -0.583 RESID 376 (Q): -1.817 -0.601 0.137 -0.179 -1.496 -0.060 RESID 377 (F): -0.037 -0.151 0.695 -2.120 -0.552 -0.260 RESID 378 (Q): 5.343 -0.473 0.586 0.153 -2.104 0.505 RESID 379 (G): -0.884 ----- 0.115 0.525 ----- 0.505 RESID 380 (K): 0.709 0.131 -0.290 -0.969 0.230 -0.214 RESID 381 (V): -2.308 -0.702 1.364 1.621 0.073 -0.286 RESID 382 (I): -0.630 -0.094 -0.686 -0.052 3.315 0.508 RESID 383 (R): -3.655 -0.212 -0.203 -1.053 -1.741 0.021 RESID 384 (S): -3.310 0.592 1.465 -1.924 1.833 -0.878 RESID 385 (G): -1.727 ----- -0.785 0.510 ----- -0.100 RESID 386 (T): -1.699 -0.201 -0.035 0.240 0.586 1.208 RESID 387 (I): 1.757 0.070 0.463 2.032 0.917 1.148 RESID 388 (N): -1.749 -0.052 1.316 -0.484 -0.584 -0.080 RESID 389 (D): 1.191 0.162 0.340 1.177 0.015 -0.469 RESID 390 (M): 6.210 0.427 0.234 -0.069 -0.216 0.585 RESID 391 (K): -1.373 -0.597 -1.313 1.129 0.918 -0.076 RESID 392 (R): -1.378 -0.524 -0.733 0.724 0.349 0.364 RESID 393 (Y): 0.747 -0.013 -0.623 2.833 2.590 0.477 RESID 394 (Y): -1.357 -0.062 0.690 1.667 0.669 -0.413 RESID 395 (N): 0.164 0.434 -0.780 -0.704 1.028 0.216 RESID 396 (N): -0.276 0.004 -1.012 -0.800 -0.174 -0.008 RESID 397 (Q): 0.025 -0.239 -1.209 -1.254 -0.385 -0.116 RESID 398 (Q): 0.639 -0.144 -0.371 -1.074 -0.506 -0.277 DATA CS_STAT_INFO N RMS: 2.783 ppm Count: 104 Average Difference: 0.439 +/- 2.761 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 110 Average Difference: 0.048 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 104 Average Difference: 0.082 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.378 ppm Count: 106 Average Difference: -0.073 +/- 1.383 ppm DATA CS_STAT_INFO CB RMS: 1.474 ppm Count: 102 Average Difference: -0.095 +/- 1.478 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 104 Average Difference: -0.035 +/- 0.544 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 125.679 -0.597 RESID 293 (L): HA 4.292 4.292 4.730 -0.438 RESID 293 (L): C 177.442 177.442 177.147 0.295 RESID 293 (L): CA 55.523 55.523 54.170 1.353 RESID 293 (L): CB 42.516 42.516 43.710 -1.194 RESID 293 (L): H 8.321 8.321 7.527 0.794 RESID 294 (E): N 122.906 122.906 128.159 -5.253 RESID 294 (E): HA 4.069 4.069 3.816 0.253 RESID 294 (E): C 177.158 177.158 177.994 -0.836 RESID 294 (E): CA 58.307 58.307 59.778 -1.471 RESID 294 (E): CB 29.676 29.676 28.677 0.999 RESID 294 (E): H 8.521 8.521 9.047 -0.526 RESID 295 (R): N 120.270 120.270 117.828 2.442 RESID 295 (R): HA 4.131 4.131 4.058 0.073 RESID 295 (R): C 177.768 177.768 178.987 -1.219 RESID 295 (R): CA 58.082 58.082 58.741 -0.659 RESID 295 (R): CB 30.192 30.192 29.403 0.789 RESID 295 (R): H 8.327 8.327 8.537 -0.210 RESID 296 (N): N 118.639 118.639 118.496 0.143 RESID 296 (N): HA 4.554 4.554 4.549 0.005 RESID 296 (N): C 176.830 176.830 177.826 -0.996 RESID 296 (N): CA 54.901 54.901 55.871 -0.970 RESID 296 (N): CB 38.115 38.115 38.252 -0.137 RESID 296 (N): H 8.257 8.257 8.104 0.153 RESID 297 (E): N 123.935 123.935 120.925 3.010 RESID 297 (E): HA 4.266 4.266 4.159 0.107 RESID 297 (E): C 178.102 178.102 179.080 -0.978 RESID 297 (E): CA 58.897 58.897 59.437 -0.540 RESID 297 (E): CB 29.814 29.814 29.688 0.126 RESID 297 (E): H 8.185 8.185 7.891 0.294 RESID 298 (V): N 118.916 118.916 119.585 -0.669 RESID 298 (V): HA 3.399 3.399 3.505 -0.106 RESID 298 (V): C 177.131 177.131 177.618 -0.487 RESID 298 (V): CA 67.619 67.619 66.873 0.746 RESID 298 (V): CB 32.041 32.041 31.026 1.015 RESID 298 (V): H 8.095 8.095 8.798 -0.703 RESID 299 (K): N 117.791 117.791 120.118 -2.327 RESID 299 (K): HA 3.804 3.804 4.035 -0.231 RESID 299 (K): C 179.259 179.259 178.891 0.368 RESID 299 (K): CA 59.806 59.806 59.338 0.468 RESID 299 (K): CB 32.290 32.290 32.275 0.015 RESID 299 (K): H 7.771 7.771 7.847 -0.076 RESID 300 (R): N 119.032 119.032 119.439 -0.407 RESID 300 (R): HA 3.934 3.934 4.103 -0.169 RESID 300 (R): C 179.680 179.680 179.202 0.478 RESID 300 (R): CA 59.444 59.444 58.052 1.392 RESID 300 (R): CB 30.190 30.190 29.657 0.533 RESID 300 (R): H 7.834 7.834 7.866 -0.032 RESID 301 (L): N 120.881 120.881 119.048 1.833 RESID 301 (L): HA 3.890 3.890 4.139 -0.249 RESID 301 (L): C 178.937 178.937 177.933 1.004 RESID 301 (L): CA 58.067 58.067 56.430 1.637 RESID 301 (L): CB 42.051 42.051 42.122 -0.071 RESID 301 (L): H 8.147 8.147 8.004 0.143 RESID 302 (L): N 116.294 116.294 117.508 -1.214 RESID 302 (L): HA 3.874 3.874 3.954 -0.080 RESID 302 (L): C 177.360 177.360 178.201 -0.841 RESID 302 (L): CA 57.498 57.498 56.834 0.664 RESID 302 (L): CB 41.506 41.506 42.262 -0.756 RESID 302 (L): H 8.331 8.331 7.613 0.718 RESID 303 (A): N 117.998 117.998 118.195 -0.197 RESID 303 (A): HA 4.480 4.480 4.364 0.116 RESID 303 (A): C 177.554 177.554 177.517 0.037 RESID 303 (A): CA 51.290 51.290 51.657 -0.367 RESID 303 (A): CB 19.810 19.810 19.937 -0.127 RESID 303 (A): H 7.109 7.109 7.568 -0.459 RESID 304 (S): N 114.833 114.833 114.478 0.355 RESID 304 (S): HA 4.175 4.175 4.155 0.020 RESID 304 (S): C 175.762 175.762 175.460 0.302 RESID 304 (S): CA 59.344 59.344 59.343 0.001 RESID 304 (S): CB 63.704 63.704 63.397 0.307 RESID 304 (S): H 7.265 7.265 7.550 -0.285 RESID 305 (R): N 125.370 125.370 126.526 -1.156 RESID 305 (R): HA 4.555 4.555 4.367 0.188 RESID 305 (R): C 175.442 175.442 176.232 -0.790 RESID 305 (R): CA 54.847 54.847 56.065 -1.218 RESID 305 (R): CB 30.415 30.415 30.520 -0.105 RESID 305 (R): H 8.872 8.872 8.669 0.203 RESID 306 (N): N 120.536 120.536 120.542 -0.006 RESID 306 (N): HA 4.774 4.774 4.687 0.087 RESID 306 (N): C 175.146 175.146 176.197 -1.051 RESID 306 (N): CA 52.434 52.434 52.977 -0.543 RESID 306 (N): CB 38.294 38.294 38.005 0.289 RESID 306 (N): H 8.367 8.367 7.748 0.619 RESID 307 (S): N 121.694 121.694 122.825 -1.131 RESID 307 (S): HA 4.090 4.090 4.353 -0.263 RESID 307 (S): C 175.970 175.970 174.910 1.060 RESID 307 (S): CA 61.484 61.484 59.657 1.827 RESID 307 (S): CB 62.850 62.850 62.839 0.011 RESID 307 (S): H 8.656 8.656 8.548 0.108 RESID 308 (K): N 120.961 120.961 121.625 -0.664 RESID 308 (K): HA 4.115 4.115 4.056 0.059 RESID 308 (K): C 178.999 178.999 177.915 1.084 RESID 308 (K): CA 58.606 58.606 58.717 -0.111 RESID 308 (K): CB 31.614 31.614 32.473 -0.859 RESID 308 (K): H 8.060 8.060 7.633 0.427 RESID 309 (E): N 118.377 118.377 120.187 -1.810 RESID 309 (E): HA 4.198 4.198 4.097 0.101 RESID 309 (E): C 178.136 178.136 178.105 0.031 RESID 309 (E): CA 57.939 57.939 59.408 -1.470 RESID 309 (E): CB 30.115 30.115 29.746 0.369 RESID 309 (E): H 7.520 7.520 7.595 -0.075 RESID 310 (L): N 118.101 118.101 116.934 1.167 RESID 310 (L): HA 4.168 4.168 4.242 -0.074 RESID 310 (L): C 179.112 179.112 177.771 1.341 RESID 310 (L): CA 56.583 56.583 56.239 0.344 RESID 310 (L): CB 41.611 41.611 41.493 0.118 RESID 310 (L): H 7.741 7.741 7.360 0.381 RESID 311 (E): N 116.130 116.130 117.432 -1.302 RESID 311 (E): HA 4.342 4.342 4.316 0.026 RESID 311 (E): C 176.928 176.928 178.359 -1.431 RESID 311 (E): CA 58.216 58.216 57.854 0.362 RESID 311 (E): CB 29.608 29.608 30.053 -0.445 RESID 311 (E): H 7.747 7.747 7.640 0.107 RESID 312 (T): N 106.131 106.131 116.062 -9.931 RESID 312 (T): HA 4.182 4.182 4.215 -0.033 RESID 312 (T): C 172.032 172.032 172.791 -0.759 RESID 312 (T): CA 61.539 61.539 64.082 -2.543 RESID 312 (T): CB 69.426 69.426 68.526 0.900 RESID 312 (T): H 7.446 7.446 7.867 -0.421 RESID 313 (L): N 120.178 120.178 116.976 3.202 RESID 313 (L): HA 5.869 5.869 5.713 0.156 RESID 313 (L): C 175.604 175.604 174.176 1.428 RESID 313 (L): CA 52.838 52.838 53.667 -0.829 RESID 313 (L): CB 46.851 46.851 45.675 1.176 RESID 313 (L): H 7.538 7.538 7.240 0.298 RESID 314 (I): N 113.990 113.990 113.919 0.071 RESID 314 (I): HA 4.717 4.717 4.715 0.002 RESID 314 (I): C 173.530 173.530 173.571 -0.041 RESID 314 (I): CA 59.368 59.368 60.396 -1.028 RESID 314 (I): CB 42.319 42.319 42.267 0.052 RESID 314 (I): H 8.904 8.904 8.789 0.115 RESID 315 (C): N 117.755 117.755 119.642 -1.887 RESID 315 (C): HA 5.914 5.914 5.527 0.387 RESID 315 (C): C 174.153 174.153 174.382 -0.229 RESID 315 (C): CA 57.187 57.187 56.781 0.406 RESID 315 (C): CB 31.754 31.754 28.954 2.800 RESID 315 (C): H 9.021 9.021 9.031 -0.010 RESID 316 (L): N 119.952 119.952 124.571 -4.619 RESID 316 (L): HA 5.363 5.363 4.820 0.543 RESID 316 (L): C 176.015 176.015 175.961 0.054 RESID 316 (L): CA 53.072 53.072 54.792 -1.720 RESID 316 (L): CB 45.891 45.891 41.983 3.908 RESID 316 (L): H 8.778 8.778 8.981 -0.203 RESID 317 (F): N 116.116 116.116 124.857 -8.741 RESID 317 (F): HA 4.158 4.158 5.347 -1.189 RESID 317 (F): CA 55.594 55.594 54.463 1.131 RESID 317 (F): CB 37.765 37.765 41.054 -3.289 RESID 317 (F): H 7.827 7.827 8.921 -1.094 RESID 318 (P): HA 5.322 5.322 4.613 0.709 RESID 318 (P): C 175.163 175.163 175.064 0.099 RESID 318 (P): CA 61.657 61.657 62.252 -0.595 RESID 318 (P): CB 34.356 34.356 30.599 3.757 RESID 319 (L): N 120.206 120.206 115.994 4.212 RESID 319 (L): HA 4.674 4.674 4.585 0.089 RESID 319 (L): C 176.806 176.806 175.283 1.523 RESID 319 (L): CA 52.817 52.817 53.912 -1.095 RESID 319 (L): CB 45.029 45.029 43.988 1.041 RESID 319 (L): H 8.365 8.365 7.391 0.974 RESID 320 (S): N 117.220 117.220 116.766 0.454 RESID 320 (S): HA 4.475 4.475 4.469 0.006 RESID 320 (S): C 174.677 174.677 175.420 -0.743 RESID 320 (S): CA 57.768 57.768 57.877 -0.109 RESID 320 (S): CB 64.118 64.118 64.132 -0.014 RESID 320 (S): H 8.652 8.652 8.527 0.125 RESID 321 (D): N 121.514 121.514 118.409 3.105 RESID 321 (D): HA 4.471 4.471 4.541 -0.070 RESID 321 (D): C 176.811 176.811 176.004 0.807 RESID 321 (D): CA 55.388 55.388 55.187 0.201 RESID 321 (D): CB 40.060 40.060 40.504 -0.444 RESID 321 (D): H 8.587 8.587 8.690 -0.103 RESID 322 (K): N 117.990 117.990 119.111 -1.121 RESID 322 (K): HA 4.331 4.331 4.512 -0.181 RESID 322 (K): C 176.804 176.804 175.989 0.815 RESID 322 (K): CA 55.545 55.545 55.512 0.033 RESID 322 (K): CB 31.942 31.942 32.672 -0.730 RESID 322 (K): H 8.053 8.053 7.964 0.089 RESID 323 (V): N 119.570 119.570 116.533 3.037 RESID 323 (V): HA 3.922 3.922 4.381 -0.459 RESID 323 (V): C 173.362 173.362 175.511 -2.149 RESID 323 (V): CA 63.294 63.294 61.042 2.252 RESID 323 (V): CB 32.410 32.410 32.254 0.156 RESID 323 (V): H 7.333 7.333 7.488 -0.155 RESID 324 (S): N 118.908 118.908 115.669 3.239 RESID 324 (S): HA 5.104 5.104 4.923 0.181 RESID 324 (S): CA 55.114 55.114 55.744 -0.630 RESID 324 (S): CB 64.522 64.522 64.665 -0.143 RESID 324 (S): H 7.099 7.099 8.132 -1.033 RESID 325 (P): HA 4.038 4.038 4.078 -0.040 RESID 325 (P): C 178.107 178.107 178.446 -0.339 RESID 325 (P): CA 66.275 66.275 65.545 0.730 RESID 325 (P): CB 31.873 31.873 31.836 0.037 RESID 326 (S): N 111.480 111.480 113.249 -1.769 RESID 326 (S): HA 4.179 4.179 4.252 -0.073 RESID 326 (S): C 176.897 176.897 176.811 0.086 RESID 326 (S): CA 61.731 61.731 61.390 0.341 RESID 326 (S): CB 62.211 62.211 62.521 -0.310 RESID 326 (S): H 8.172 8.172 8.479 -0.307 RESID 327 (L): N 123.898 123.898 122.145 1.753 RESID 327 (L): HA 4.311 4.311 4.071 0.240 RESID 327 (L): C 180.292 180.292 178.840 1.452 RESID 327 (L): CA 57.921 57.921 57.442 0.479 RESID 327 (L): CB 42.694 42.694 41.593 1.101 RESID 327 (L): H 7.751 7.751 7.351 0.400 RESID 328 (I): N 119.411 119.411 119.536 -0.125 RESID 328 (I): HA 3.627 3.627 3.674 -0.047 RESID 328 (I): C 176.884 176.884 178.077 -1.193 RESID 328 (I): CA 65.153 65.153 65.683 -0.530 RESID 328 (I): CB 37.446 37.446 37.984 -0.538 RESID 328 (I): H 7.636 7.636 7.532 0.104 RESID 329 (C): N 120.430 120.430 117.864 2.566 RESID 329 (C): HA 3.743 3.743 4.059 -0.316 RESID 329 (C): C 176.205 176.205 177.260 -1.055 RESID 329 (C): CA 63.564 63.564 62.822 0.742 RESID 329 (C): CB 26.285 26.285 26.362 -0.077 RESID 329 (C): H 8.640 8.640 7.711 0.929 RESID 330 (Q): N 118.263 118.263 119.413 -1.150 RESID 330 (Q): HA 4.099 4.099 4.005 0.094 RESID 330 (Q): C 177.445 177.445 178.754 -1.309 RESID 330 (Q): CA 59.496 59.496 58.652 0.844 RESID 330 (Q): CB 28.469 28.469 27.891 0.578 RESID 330 (Q): H 8.213 8.213 8.044 0.169 RESID 331 (F): N 121.411 121.411 120.795 0.616 RESID 331 (F): HA 4.661 4.661 4.169 0.492 RESID 331 (F): C 177.475 177.475 177.716 -0.241 RESID 331 (F): CA 60.181 60.181 61.214 -1.033 RESID 331 (F): CB 39.561 39.561 38.991 0.570 RESID 331 (F): H 7.806 7.806 8.275 -0.469 RESID 332 (L): N 119.016 119.016 118.995 0.021 RESID 332 (L): HA 3.508 3.508 3.949 -0.441 RESID 332 (L): C 178.495 178.495 179.164 -0.669 RESID 332 (L): CA 57.545 57.545 57.761 -0.216 RESID 332 (L): CB 40.880 40.880 41.518 -0.638 RESID 332 (L): H 8.436 8.436 7.922 0.514 RESID 333 (Q): N 116.210 116.210 118.318 -2.108 RESID 333 (Q): HA 4.590 4.590 4.348 0.242 RESID 333 (Q): C 178.499 178.499 178.871 -0.372 RESID 333 (Q): CA 58.875 58.875 58.783 0.092 RESID 333 (Q): CB 30.846 30.846 28.616 2.230 RESID 333 (Q): H 8.236 8.236 8.428 -0.192 RESID 334 (E): N 117.050 117.050 120.027 -2.977 RESID 334 (E): HA 4.116 4.116 4.129 -0.013 RESID 334 (E): C 177.407 177.407 178.486 -1.079 RESID 334 (E): CA 58.756 58.756 59.420 -0.664 RESID 334 (E): CB 30.518 30.518 29.781 0.737 RESID 334 (E): H 8.926 8.926 8.469 0.457 RESID 335 (E): N 114.950 114.950 116.628 -1.678 RESID 335 (E): HA 4.354 4.354 4.060 0.294 RESID 335 (E): C 176.873 176.873 178.425 -1.552 RESID 335 (E): CA 57.018 57.018 57.239 -0.220 RESID 335 (E): CB 29.537 29.537 29.916 -0.379 RESID 335 (E): H 8.054 8.054 7.888 0.166 RESID 336 (I): N 115.649 115.649 115.906 -0.257 RESID 336 (I): HA 3.895 3.895 3.909 -0.014 RESID 336 (I): C 175.873 175.873 176.264 -0.391 RESID 336 (I): CA 58.097 58.097 61.731 -3.634 RESID 336 (I): CB 35.077 35.077 37.832 -2.755 RESID 336 (I): H 6.749 6.749 7.490 -0.741 RESID 337 (H): N 111.685 111.685 112.995 -1.310 RESID 337 (H): HA 4.520 4.520 4.327 0.193 RESID 337 (H): C 174.787 174.787 174.183 0.604 RESID 337 (H): CA 56.387 56.387 55.907 0.480 RESID 337 (H): CB 24.947 24.947 27.108 -2.161 RESID 337 (H): H 6.652 6.652 7.638 -0.986 RESID 338 (I): N 118.069 118.069 119.165 -1.096 RESID 338 (I): HA 4.433 4.433 4.037 0.396 RESID 338 (I): C 175.031 175.031 175.395 -0.364 RESID 338 (I): CA 60.737 60.737 62.360 -1.623 RESID 338 (I): CB 38.861 38.861 38.477 0.384 RESID 338 (I): H 7.963 7.963 7.339 0.624 RESID 339 (N): N 123.991 123.991 122.692 1.299 RESID 339 (N): HA 4.691 4.691 4.765 -0.074 RESID 339 (N): C 176.381 176.381 175.136 1.245 RESID 339 (N): CA 53.296 53.296 52.138 1.158 RESID 339 (N): CB 40.570 40.570 40.623 -0.053 RESID 339 (N): H 9.222 9.222 7.950 1.272 RESID 340 (E): N 125.549 125.549 121.103 4.446 RESID 340 (E): HA 3.792 3.792 3.915 -0.123 RESID 340 (E): C 177.988 177.988 177.304 0.684 RESID 340 (E): CA 59.807 59.807 59.726 0.081 RESID 340 (E): CB 29.143 29.143 29.566 -0.423 RESID 340 (E): H 8.971 8.971 8.877 0.094 RESID 341 (K): N 116.019 116.019 114.867 1.152 RESID 341 (K): HA 4.117 4.117 4.240 -0.123 RESID 341 (K): C 177.283 177.283 177.341 -0.058 RESID 341 (K): CA 57.718 57.718 57.528 0.190 RESID 341 (K): CB 31.650 31.650 32.175 -0.525 RESID 341 (K): H 8.424 8.424 7.781 0.643 RESID 342 (D): N 117.576 117.576 119.175 -1.599 RESID 342 (D): HA 4.444 4.444 4.545 -0.101 RESID 342 (D): C 175.454 175.454 175.893 -0.439 RESID 342 (D): CA 56.002 56.002 56.782 -0.780 RESID 342 (D): CB 41.937 41.937 42.070 -0.133 RESID 342 (D): H 7.908 7.908 8.309 -0.401 RESID 343 (I): N 120.515 120.515 118.463 2.052 RESID 343 (I): HA 3.875 3.875 4.137 -0.262 RESID 343 (I): C 174.966 174.966 174.760 0.206 RESID 343 (I): CA 61.101 61.101 60.245 0.856 RESID 343 (I): CB 39.931 39.931 39.501 0.430 RESID 343 (I): H 7.480 7.480 7.381 0.099 RESID 344 (R): N 125.353 125.353 126.706 -1.353 RESID 344 (R): HA 4.291 4.291 4.262 0.029 RESID 344 (R): C 176.642 176.642 176.536 0.106 RESID 344 (R): CA 57.550 57.550 57.924 -0.374 RESID 344 (R): CB 30.848 30.848 31.568 -0.720 RESID 344 (R): H 9.063 9.063 8.983 0.080 RESID 345 (K): N 116.212 116.212 117.094 -0.882 RESID 345 (K): HA 4.417 4.417 4.464 -0.047 RESID 345 (K): C 173.004 173.004 173.825 -0.821 RESID 345 (K): CA 55.873 55.873 55.904 -0.031 RESID 345 (K): CB 36.582 36.582 36.562 0.020 RESID 345 (K): H 7.569 7.569 7.649 -0.080 RESID 346 (I): N 122.685 122.685 123.727 -1.042 RESID 346 (I): HA 4.731 4.731 5.209 -0.478 RESID 346 (I): C 174.163 174.163 173.634 0.529 RESID 346 (I): CA 60.843 60.843 59.164 1.679 RESID 346 (I): CB 40.816 40.816 40.986 -0.170 RESID 346 (I): H 8.229 8.229 8.384 -0.155 RESID 347 (L): N 126.095 126.095 126.655 -0.560 RESID 347 (L): HA 4.775 4.775 4.744 0.031 RESID 347 (L): C 175.764 175.764 174.722 1.042 RESID 347 (L): CA 52.746 52.746 54.111 -1.365 RESID 347 (L): CB 45.364 45.364 46.094 -0.730 RESID 347 (L): H 9.279 9.279 8.923 0.356 RESID 348 (L): N 122.946 122.946 123.535 -0.589 RESID 348 (L): HA 4.338 4.338 4.464 -0.126 RESID 348 (L): C 176.476 176.476 176.340 0.136 RESID 348 (L): CA 55.221 55.221 55.002 0.219 RESID 348 (L): CB 41.496 41.496 43.261 -1.765 RESID 348 (L): H 8.925 8.925 8.515 0.410 RESID 349 (V): N 123.378 123.378 127.470 -4.092 RESID 349 (V): HA 4.385 4.385 4.553 -0.168 RESID 349 (V): C 176.335 176.335 175.369 0.966 RESID 349 (V): CA 59.595 59.595 61.674 -2.079 RESID 349 (V): CB 31.100 31.100 30.406 0.694 RESID 349 (V): H 8.637 8.637 8.659 -0.022 RESID 350 (S): N 124.152 124.152 119.325 4.827 RESID 350 (S): HA 3.907 3.907 4.595 -0.688 RESID 350 (S): C 177.518 177.518 174.204 3.314 RESID 350 (S): CA 62.261 62.261 59.477 2.784 RESID 350 (S): CB 62.301 62.301 63.453 -1.152 RESID 350 (S): H 8.755 8.755 8.646 0.109 RESID 351 (D): N 119.224 119.224 120.902 -1.678 RESID 351 (D): HA 3.964 3.964 4.304 -0.340 RESID 351 (D): C 174.721 174.721 173.520 1.201 RESID 351 (D): CA 56.162 56.162 52.774 3.388 RESID 351 (D): CB 40.102 40.102 40.903 -0.801 RESID 351 (D): H 9.011 9.011 8.283 0.728 RESID 352 (F): N 110.179 110.179 115.126 -4.947 RESID 352 (F): HA 3.983 3.983 4.596 -0.613 RESID 352 (F): C 173.268 173.268 173.801 -0.533 RESID 352 (F): CA 56.221 56.221 55.740 0.480 RESID 352 (F): CB 39.789 39.789 37.997 1.792 RESID 352 (F): H 6.702 6.702 7.129 -0.427 RESID 353 (N): N 114.980 114.980 119.112 -4.132 RESID 353 (N): HA 4.665 4.665 4.313 0.352 RESID 353 (N): C 174.360 174.360 174.605 -0.245 RESID 353 (N): CA 54.158 54.158 54.201 -0.043 RESID 353 (N): CB 37.889 37.889 36.776 1.113 RESID 353 (N): H 7.708 7.708 8.470 -0.762 RESID 354 (G): N 102.117 102.117 103.979 -1.862 RESID 354 (G): C 173.093 173.093 171.698 1.395 RESID 354 (G): CA 45.413 45.413 44.286 1.127 RESID 354 (G): H 7.722 7.722 8.423 -0.701 RESID 355 (A): N 120.262 120.262 121.618 -1.356 RESID 355 (A): HA 5.055 5.055 5.028 0.027 RESID 355 (A): C 174.731 174.731 175.155 -0.424 RESID 355 (A): CA 51.429 51.429 50.781 0.649 RESID 355 (A): CB 22.924 22.924 21.737 1.187 RESID 355 (A): H 8.785 8.785 8.522 0.263 RESID 356 (I): N 121.244 121.244 126.153 -4.909 RESID 356 (I): HA 4.711 4.711 5.004 -0.293 RESID 356 (I): C 174.154 174.154 173.769 0.385 RESID 356 (I): CA 60.570 60.570 60.309 0.261 RESID 356 (I): CB 41.943 41.943 39.939 2.004 RESID 356 (I): H 9.390 9.390 8.273 1.117 RESID 357 (I): N 127.255 127.255 129.010 -1.755 RESID 357 (I): HA 4.433 4.433 4.807 -0.374 RESID 357 (I): C 174.004 174.004 174.388 -0.384 RESID 357 (I): CA 59.826 59.826 60.145 -0.319 RESID 357 (I): CB 38.965 38.965 42.314 -3.349 RESID 357 (I): H 9.291 9.291 8.865 0.426 RESID 358 (I): N 124.623 124.623 127.753 -3.130 RESID 358 (I): HA 4.293 4.293 4.788 -0.495 RESID 358 (I): C 176.052 176.052 175.293 0.759 RESID 358 (I): CA 61.079 61.079 60.145 0.934 RESID 358 (I): CB 38.373 38.373 38.145 0.228 RESID 358 (I): H 8.681 8.681 8.726 -0.045 RESID 359 (F): N 126.100 126.100 125.202 0.898 RESID 359 (F): HA 5.130 5.130 4.528 0.602 RESID 359 (F): C 175.355 175.355 176.995 -1.640 RESID 359 (F): CA 58.156 58.156 59.765 -1.609 RESID 359 (F): CB 41.592 41.592 39.291 2.301 RESID 359 (F): H 9.086 9.086 8.357 0.729 RESID 360 (R): N 115.935 115.935 118.234 -2.299 RESID 360 (R): HA 4.068 4.068 4.211 -0.143 RESID 360 (R): C 175.099 175.099 175.441 -0.342 RESID 360 (R): CA 58.594 58.594 59.206 -0.612 RESID 360 (R): CB 30.664 30.664 31.168 -0.504 RESID 360 (R): H 8.268 8.268 8.859 -0.591 RESID 361 (D): N 113.892 113.892 112.759 1.133 RESID 361 (D): HA 4.880 4.880 4.741 0.139 RESID 361 (D): C 176.087 176.087 176.044 0.043 RESID 361 (D): CA 53.329 53.329 53.031 0.298 RESID 361 (D): CB 44.131 44.131 43.935 0.196 RESID 361 (D): H 7.673 7.673 7.894 -0.221 RESID 362 (S): N 118.590 118.590 118.327 0.263 RESID 362 (S): HA 4.310 4.310 4.226 0.084 RESID 362 (S): C 176.600 176.600 176.350 0.250 RESID 362 (S): CA 60.739 60.739 61.794 -1.055 RESID 362 (S): CB 62.872 62.872 62.699 0.173 RESID 362 (S): H 9.103 9.103 8.608 0.495 RESID 363 (K): N 125.872 125.872 121.308 4.564 RESID 363 (K): HA 4.134 4.134 3.934 0.200 RESID 363 (K): C 179.386 179.386 178.747 0.639 RESID 363 (K): CA 59.283 59.283 58.605 0.678 RESID 363 (K): CB 31.491 31.491 31.592 -0.101 RESID 363 (K): H 8.332 8.332 7.503 0.829 RESID 364 (F): N 123.145 123.145 117.906 5.239 RESID 364 (F): HA 3.968 3.968 4.341 -0.373 RESID 364 (F): C 177.819 177.819 177.406 0.413 RESID 364 (F): CA 61.588 61.588 58.678 2.910 RESID 364 (F): CB 39.963 39.963 37.784 2.179 RESID 364 (F): H 8.482 8.482 7.178 1.304 RESID 365 (A): N 119.451 119.451 122.089 -2.638 RESID 365 (A): HA 3.396 3.396 3.310 0.086 RESID 365 (A): C 178.100 178.100 179.225 -1.125 RESID 365 (A): CA 55.584 55.584 54.807 0.777 RESID 365 (A): CB 18.265 18.265 17.948 0.317 RESID 365 (A): H 7.835 7.835 8.121 -0.286 RESID 366 (A): N 117.626 117.626 120.189 -2.563 RESID 366 (A): HA 4.033 4.033 3.979 0.054 RESID 366 (A): C 180.569 180.569 178.778 1.791 RESID 366 (A): CA 54.996 54.996 54.783 0.213 RESID 366 (A): CB 18.040 18.040 18.382 -0.342 RESID 366 (A): H 7.680 7.680 7.624 0.056 RESID 367 (K): N 118.273 118.273 119.498 -1.225 RESID 367 (K): HA 3.998 3.998 4.081 -0.083 RESID 367 (K): C 178.964 178.964 178.577 0.387 RESID 367 (K): CA 58.803 58.803 59.078 -0.275 RESID 367 (K): CB 32.106 32.106 32.504 -0.398 RESID 367 (K): H 7.302 7.302 7.825 -0.523 RESID 368 (M): N 117.578 117.578 118.731 -1.153 RESID 368 (M): HA 4.273 4.273 4.250 0.023 RESID 368 (M): C 178.167 178.167 178.043 0.124 RESID 368 (M): CA 55.734 55.734 56.289 -0.555 RESID 368 (M): CB 32.382 32.382 32.099 0.284 RESID 368 (M): H 7.785 7.785 7.695 0.090 RESID 369 (L): N 120.984 120.984 123.355 -2.371 RESID 369 (L): HA 3.786 3.786 4.006 -0.220 RESID 369 (L): C 179.060 179.060 178.745 0.315 RESID 369 (L): CA 59.377 59.377 58.273 1.104 RESID 369 (L): CB 42.354 42.354 42.005 0.348 RESID 369 (L): H 8.197 8.197 7.917 0.280 RESID 370 (M): N 114.071 114.071 115.033 -0.962 RESID 370 (M): HA 4.277 4.277 4.222 0.055 RESID 370 (M): C 178.184 178.184 178.217 -0.033 RESID 370 (M): CA 57.627 57.627 57.289 0.338 RESID 370 (M): CB 32.543 32.543 31.940 0.603 RESID 370 (M): H 7.018 7.018 7.813 -0.795 RESID 371 (I): N 118.056 118.056 116.606 1.450 RESID 371 (I): HA 3.885 3.885 3.996 -0.111 RESID 371 (I): C 177.491 177.491 177.564 -0.073 RESID 371 (I): CA 63.571 63.571 61.786 1.785 RESID 371 (I): CB 38.716 38.716 37.606 1.110 RESID 371 (I): H 7.615 7.615 7.818 -0.203 RESID 372 (L): N 116.858 116.858 119.034 -2.176 RESID 372 (L): HA 4.100 4.100 4.380 -0.280 RESID 372 (L): C 178.360 178.360 177.070 1.290 RESID 372 (L): CA 55.929 55.929 55.849 0.080 RESID 372 (L): CB 42.309 42.309 43.332 -1.023 RESID 372 (L): H 8.160 8.160 8.111 0.049 RESID 373 (N): N 117.015 117.015 118.335 -1.320 RESID 373 (N): HA 4.348 4.348 4.713 -0.365 RESID 373 (N): C 175.671 175.671 174.226 1.445 RESID 373 (N): CA 55.793 55.793 53.880 1.913 RESID 373 (N): CB 38.434 38.434 38.673 -0.239 RESID 373 (N): H 7.058 7.058 7.980 -0.922 RESID 374 (G): N 116.878 116.878 111.655 5.223 RESID 374 (G): C 174.602 174.602 173.653 0.949 RESID 374 (G): CA 45.842 45.842 45.391 0.451 RESID 374 (G): H 9.053 9.053 8.058 0.995 RESID 375 (S): N 116.615 116.615 115.686 0.929 RESID 375 (S): HA 4.407 4.407 4.925 -0.518 RESID 375 (S): C 171.580 171.580 173.343 -1.763 RESID 375 (S): CA 59.280 59.280 56.289 2.991 RESID 375 (S): CB 64.303 64.303 65.768 -1.465 RESID 375 (S): H 7.666 7.666 8.195 -0.529 RESID 376 (Q): N 117.824 117.824 119.886 -2.062 RESID 376 (Q): HA 4.893 4.893 4.962 -0.069 RESID 376 (Q): C 175.033 175.033 175.002 0.031 RESID 376 (Q): CA 54.885 54.885 55.329 -0.444 RESID 376 (Q): CB 30.733 30.733 30.416 0.317 RESID 376 (Q): H 8.381 8.381 8.551 -0.170 RESID 377 (F): N 124.095 124.095 123.951 0.144 RESID 377 (F): HA 4.472 4.472 4.800 -0.328 RESID 377 (F): C 174.760 174.760 174.664 0.096 RESID 377 (F): CA 56.009 56.009 57.965 -1.956 RESID 377 (F): CB 41.519 41.519 42.930 -1.411 RESID 377 (F): H 8.974 8.974 9.499 -0.525 RESID 378 (Q): N 126.108 126.108 122.951 3.157 RESID 378 (Q): HA 3.505 3.505 3.710 -0.205 RESID 378 (Q): C 176.162 176.162 175.891 0.271 RESID 378 (Q): CA 56.570 56.570 56.479 0.091 RESID 378 (Q): CB 26.070 26.070 27.362 -1.292 RESID 378 (Q): H 9.139 9.139 8.754 0.385 RESID 379 (G): N 103.132 103.132 101.508 1.624 RESID 379 (G): C 173.587 173.587 173.854 -0.267 RESID 379 (G): CA 45.382 45.382 44.933 0.449 RESID 379 (G): H 8.580 8.580 8.452 0.128 RESID 380 (K): N 119.783 119.783 119.279 0.504 RESID 380 (K): HA 4.697 4.697 4.693 0.004 RESID 380 (K): C 174.500 174.500 174.881 -0.381 RESID 380 (K): CA 54.019 54.019 54.685 -0.666 RESID 380 (K): CB 35.919 35.919 36.268 -0.349 RESID 380 (K): H 7.457 7.457 7.841 -0.384 RESID 381 (V): N 121.517 121.517 122.014 -0.497 RESID 381 (V): HA 4.294 4.294 4.972 -0.678 RESID 381 (V): C 176.729 176.729 175.788 0.941 RESID 381 (V): CA 63.176 63.176 61.484 1.692 RESID 381 (V): CB 32.073 32.073 32.403 -0.330 RESID 381 (V): H 8.256 8.256 8.523 -0.267 RESID 382 (I): N 124.746 124.746 123.900 0.846 RESID 382 (I): HA 4.533 4.533 4.773 -0.240 RESID 382 (I): C 173.501 173.501 174.723 -1.222 RESID 382 (I): CA 59.249 59.249 59.928 -0.679 RESID 382 (I): CB 41.995 41.995 39.423 2.572 RESID 382 (I): H 8.788 8.788 8.539 0.249 RESID 383 (R): N 119.723 119.723 122.484 -2.761 RESID 383 (R): HA 4.608 4.608 4.920 -0.312 RESID 383 (R): C 173.979 173.979 174.462 -0.483 RESID 383 (R): CA 53.178 53.178 54.097 -0.919 RESID 383 (R): CB 31.724 31.724 33.633 -1.909 RESID 383 (R): H 8.500 8.500 8.592 -0.092 RESID 384 (S): N 110.386 110.386 113.814 -3.428 RESID 384 (S): HA 5.685 5.685 5.200 0.485 RESID 384 (S): C 174.791 174.791 173.343 1.448 RESID 384 (S): CA 54.419 54.419 56.722 -2.303 RESID 384 (S): CB 67.147 67.147 66.552 0.595 RESID 384 (S): H 7.700 7.700 8.285 -0.585 RESID 385 (G): N 106.738 106.738 106.552 0.186 RESID 385 (G): C 171.619 171.619 172.495 -0.876 RESID 385 (G): CA 45.904 45.904 46.206 -0.302 RESID 385 (G): H 8.360 8.360 8.472 -0.112 RESID 386 (T): N 111.493 111.493 113.603 -2.110 RESID 386 (T): HA 4.604 4.604 4.845 -0.241 RESID 386 (T): C 175.600 175.600 176.149 -0.549 RESID 386 (T): CA 60.901 60.901 60.896 0.005 RESID 386 (T): CB 71.709 71.709 71.211 0.498 RESID 386 (T): H 9.274 9.274 8.038 1.236 RESID 387 (I): N 121.293 121.293 117.864 3.429 RESID 387 (I): HA 3.881 3.881 3.923 -0.042 RESID 387 (I): C 178.109 178.109 177.258 0.851 RESID 387 (I): CA 65.826 65.826 64.156 1.670 RESID 387 (I): CB 37.717 37.717 37.717 -0.000 RESID 387 (I): H 9.339 9.339 8.174 1.165 RESID 388 (N): N 117.358 117.358 118.735 -1.377 RESID 388 (N): HA 4.224 4.224 4.335 -0.111 RESID 388 (N): C 178.040 178.040 176.821 1.219 RESID 388 (N): CA 56.205 56.205 56.161 0.044 RESID 388 (N): CB 37.719 37.719 38.190 -0.471 RESID 388 (N): H 8.162 8.162 8.520 -0.358 RESID 389 (D): N 121.336 121.336 119.787 1.549 RESID 389 (D): HA 4.236 4.236 3.998 0.238 RESID 389 (D): C 177.813 177.813 177.483 0.330 RESID 389 (D): CA 57.639 57.639 57.550 0.089 RESID 389 (D): CB 40.497 40.497 40.554 -0.057 RESID 389 (D): H 7.865 7.865 8.311 -0.446 RESID 390 (M): N 122.932 122.932 116.751 6.181 RESID 390 (M): HA 4.499 4.499 4.289 0.210 RESID 390 (M): C 178.081 178.081 177.860 0.221 RESID 390 (M): CA 58.402 58.402 58.882 -0.479 RESID 390 (M): CB 32.263 32.263 32.660 -0.397 RESID 390 (M): H 7.874 7.874 7.335 0.539 RESID 391 (K): N 118.764 118.764 120.163 -1.399 RESID 391 (K): HA 3.484 3.484 4.339 -0.855 RESID 391 (K): C 178.102 178.102 179.422 -1.320 RESID 391 (K): CA 60.070 60.070 59.094 0.976 RESID 391 (K): CB 32.468 32.468 31.706 0.762 RESID 391 (K): H 7.994 7.994 7.637 0.357 RESID 392 (R): N 118.974 118.974 119.953 -0.979 RESID 392 (R): HA 3.971 3.971 4.083 -0.112 RESID 392 (R): C 178.433 178.433 178.798 -0.365 RESID 392 (R): CA 59.485 59.485 58.585 0.900 RESID 392 (R): CB 30.282 30.282 29.583 0.699 RESID 392 (R): H 8.088 8.088 7.913 0.175 RESID 393 (Y): N 119.904 119.904 119.232 0.672 RESID 393 (Y): HA 4.017 4.017 4.048 -0.031 RESID 393 (Y): C 177.819 177.819 178.438 -0.619 RESID 393 (Y): CA 61.926 61.926 58.942 2.984 RESID 393 (Y): CB 39.373 39.373 36.865 2.508 RESID 393 (Y): H 8.058 8.058 7.674 0.384 RESID 394 (Y): N 119.418 119.418 120.814 -1.396 RESID 394 (Y): HA 4.167 4.167 4.255 -0.088 RESID 394 (Y): C 177.920 177.920 177.122 0.798 RESID 394 (Y): CA 61.764 61.764 60.613 1.151 RESID 394 (Y): CB 39.162 39.162 38.340 0.821 RESID 394 (Y): H 7.846 7.846 8.718 -0.872 RESID 395 (N): N 117.373 117.373 118.063 -0.690 RESID 395 (N): HA 4.414 4.414 3.918 0.496 RESID 395 (N): C 176.906 176.906 177.356 -0.450 RESID 395 (N): CA 55.691 55.691 56.547 -0.856 RESID 395 (N): CB 38.472 38.472 38.054 0.418 RESID 395 (N): H 8.499 8.499 8.146 0.353 RESID 396 (N): N 118.101 118.101 118.124 -0.023 RESID 396 (N): HA 4.531 4.531 4.417 0.114 RESID 396 (N): C 176.450 176.450 176.445 0.005 RESID 396 (N): CA 54.775 54.775 55.965 -1.190 RESID 396 (N): CB 38.543 38.543 38.410 0.133 RESID 396 (N): H 8.081 8.081 8.208 -0.127 RESID 397 (Q): N 118.903 118.903 119.061 -0.158 RESID 397 (Q): HA 3.977 3.977 4.291 -0.314 RESID 397 (Q): C 176.907 176.907 177.209 -0.302 RESID 397 (Q): CA 56.815 56.815 57.802 -0.987 RESID 397 (Q): CB 28.610 28.610 29.109 -0.499 RESID 397 (Q): H 7.772 7.772 7.448 0.324 RESID 398 (Q): N 118.101 118.101 118.568 -0.467 RESID 398 (Q): HA 3.920 3.920 4.080 -0.160 RESID 398 (Q): C 176.321 176.321 176.347 -0.026 RESID 398 (Q): CA 56.554 56.554 57.302 -0.748 RESID 398 (Q): CB 28.650 28.650 29.375 -0.725 RESID 398 (Q): H 7.854 7.854 7.925 -0.071 N HA C CA CB H RESID 294 (E): -5.253 0.253 -0.836 -1.471 0.999 -0.526 RESID 295 (R): 2.442 0.073 -1.219 -0.659 0.789 -0.210 RESID 296 (N): 0.143 0.005 -0.996 -0.970 -0.137 0.153 RESID 297 (E): 3.010 0.107 -0.978 -0.540 0.126 0.294 RESID 298 (V): -0.669 -0.106 -0.487 0.746 1.015 -0.703 RESID 299 (K): -2.327 -0.231 0.368 0.468 0.015 -0.076 RESID 300 (R): -0.407 -0.169 0.478 1.392 0.533 -0.032 RESID 301 (L): 1.833 -0.249 1.004 1.637 -0.071 0.143 RESID 302 (L): -1.214 -0.080 -0.841 0.664 -0.756 0.718 RESID 303 (A): -0.197 0.116 0.037 -0.367 -0.127 -0.459 RESID 304 (S): 0.355 0.020 0.302 0.001 0.307 -0.285 RESID 305 (R): -1.156 0.188 -0.790 -1.218 -0.105 0.203 RESID 306 (N): -0.006 0.087 -1.051 -0.543 0.289 0.619 RESID 307 (S): -1.131 -0.263 1.060 1.827 0.011 0.108 RESID 308 (K): -0.664 0.059 1.084 -0.111 -0.859 0.427 RESID 309 (E): -1.810 0.101 0.031 -1.470 0.369 -0.075 RESID 310 (L): 1.167 -0.074 1.341 0.344 0.118 0.381 RESID 311 (E): -1.302 0.026 -1.431 0.362 -0.445 0.107 RESID 312 (T): -9.931 -0.033 -0.759 -2.543 0.900 -0.421 RESID 313 (L): 3.202 0.156 1.428 -0.829 1.176 0.298 RESID 314 (I): 0.071 0.002 -0.041 -1.028 0.052 0.115 RESID 315 (C): -1.887 0.387 -0.229 0.406 2.800 -0.010 RESID 316 (L): -4.619 0.543 0.054 -1.720 3.908 -0.203 RESID 317 (F): -8.741 -1.189 ----- 1.131 -3.289 -1.094 RESID 318 (P): ----- 0.709 0.099 -0.595 3.757 ----- RESID 319 (L): 4.212 0.089 1.523 -1.095 1.041 0.974 RESID 320 (S): 0.454 0.006 -0.743 -0.109 -0.014 0.125 RESID 321 (D): 3.105 -0.070 0.807 0.201 -0.444 -0.103 RESID 322 (K): -1.121 -0.181 0.815 0.033 -0.730 0.089 RESID 323 (V): 3.037 -0.459 -2.149 2.252 0.156 -0.155 RESID 324 (S): 3.239 0.181 ----- -0.630 -0.143 -1.033 RESID 325 (P): ----- -0.040 -0.339 0.730 0.037 ----- RESID 326 (S): -1.769 -0.073 0.086 0.341 -0.310 -0.307 RESID 327 (L): 1.753 0.240 1.452 0.479 1.101 0.400 RESID 328 (I): -0.125 -0.047 -1.193 -0.530 -0.538 0.104 RESID 329 (C): 2.566 -0.316 -1.055 0.742 -0.077 0.929 RESID 330 (Q): -1.150 0.094 -1.309 0.844 0.578 0.169 RESID 331 (F): 0.616 0.492 -0.241 -1.033 0.570 -0.469 RESID 332 (L): 0.021 -0.441 -0.669 -0.216 -0.638 0.514 RESID 333 (Q): -2.108 0.242 -0.372 0.092 2.230 -0.192 RESID 334 (E): -2.977 -0.013 -1.079 -0.664 0.737 0.457 RESID 335 (E): -1.678 0.294 -1.552 -0.220 -0.379 0.166 RESID 336 (I): -0.257 -0.014 -0.391 -3.634 -2.755 -0.741 RESID 337 (H): -1.310 0.193 0.604 0.480 -2.161 -0.986 RESID 338 (I): -1.096 0.396 -0.364 -1.623 0.384 0.624 RESID 339 (N): 1.299 -0.074 1.245 1.158 -0.053 1.272 RESID 340 (E): 4.446 -0.123 0.684 0.081 -0.423 0.094 RESID 341 (K): 1.152 -0.123 -0.058 0.190 -0.525 0.643 RESID 342 (D): -1.599 -0.101 -0.439 -0.780 -0.133 -0.401 RESID 343 (I): 2.052 -0.262 0.206 0.856 0.430 0.099 RESID 344 (R): -1.353 0.029 0.106 -0.374 -0.720 0.080 RESID 345 (K): -0.882 -0.047 -0.821 -0.031 0.020 -0.080 RESID 346 (I): -1.042 -0.478 0.529 1.679 -0.170 -0.155 RESID 347 (L): -0.560 0.031 1.042 -1.365 -0.730 0.356 RESID 348 (L): -0.589 -0.126 0.136 0.219 -1.765 0.410 RESID 349 (V): -4.092 -0.168 0.966 -2.079 0.694 -0.022 RESID 350 (S): 4.827 -0.688 3.314 2.784 -1.152 0.109 RESID 351 (D): -1.678 -0.340 1.201 3.388 -0.801 0.728 RESID 352 (F): -4.947 -0.613 -0.533 0.480 1.792 -0.427 RESID 353 (N): -4.132 0.352 -0.245 -0.043 1.113 -0.762 RESID 354 (G): -1.862 ----- 1.395 1.127 ----- -0.701 RESID 355 (A): -1.356 0.027 -0.424 0.649 1.187 0.263 RESID 356 (I): -4.909 -0.293 0.385 0.261 2.004 1.117 RESID 357 (I): -1.755 -0.374 -0.384 -0.319 -3.349 0.426 RESID 358 (I): -3.130 -0.495 0.759 0.934 0.228 -0.045 RESID 359 (F): 0.898 0.602 -1.640 -1.609 2.301 0.729 RESID 360 (R): -2.299 -0.143 -0.342 -0.612 -0.504 -0.591 RESID 361 (D): 1.133 0.139 0.043 0.298 0.196 -0.221 RESID 362 (S): 0.263 0.084 0.250 -1.055 0.173 0.495 RESID 363 (K): 4.564 0.200 0.639 0.678 -0.101 0.829 RESID 364 (F): 5.239 -0.373 0.413 2.910 2.179 1.304 RESID 365 (A): -2.638 0.086 -1.125 0.777 0.317 -0.286 RESID 366 (A): -2.563 0.054 1.791 0.213 -0.342 0.056 RESID 367 (K): -1.225 -0.083 0.387 -0.275 -0.398 -0.523 RESID 368 (M): -1.153 0.023 0.124 -0.555 0.284 0.090 RESID 369 (L): -2.371 -0.220 0.315 1.104 0.348 0.280 RESID 370 (M): -0.962 0.055 -0.033 0.338 0.603 -0.795 RESID 371 (I): 1.450 -0.111 -0.073 1.785 1.110 -0.203 RESID 372 (L): -2.176 -0.280 1.290 0.080 -1.023 0.049 RESID 373 (N): -1.320 -0.365 1.445 1.913 -0.239 -0.922 RESID 374 (G): 5.223 ----- 0.949 0.451 ----- 0.995 RESID 375 (S): 0.929 -0.518 -1.763 2.991 -1.465 -0.529 RESID 376 (Q): -2.062 -0.069 0.031 -0.444 0.317 -0.170 RESID 377 (F): 0.144 -0.328 0.096 -1.956 -1.411 -0.525 RESID 378 (Q): 3.157 -0.205 0.271 0.091 -1.292 0.385 RESID 379 (G): 1.624 ----- -0.267 0.449 ----- 0.128 RESID 380 (K): 0.504 0.004 -0.381 -0.666 -0.349 -0.384 RESID 381 (V): -0.497 -0.678 0.941 1.692 -0.330 -0.267 RESID 382 (I): 0.846 -0.240 -1.222 -0.679 2.572 0.249 RESID 383 (R): -2.761 -0.312 -0.483 -0.919 -1.909 -0.092 RESID 384 (S): -3.428 0.485 1.448 -2.303 0.595 -0.585 RESID 385 (G): 0.186 ----- -0.876 -0.302 ----- -0.112 RESID 386 (T): -2.110 -0.241 -0.549 0.005 0.498 1.236 RESID 387 (I): 3.429 -0.042 0.851 1.670 -0.000 1.165 RESID 388 (N): -1.377 -0.111 1.219 0.044 -0.471 -0.358 RESID 389 (D): 1.549 0.238 0.330 0.089 -0.057 -0.446 RESID 390 (M): 6.181 0.210 0.221 -0.479 -0.397 0.539 RESID 391 (K): -1.399 -0.855 -1.320 0.976 0.762 0.357 RESID 392 (R): -0.979 -0.112 -0.365 0.900 0.699 0.175 RESID 393 (Y): 0.672 -0.031 -0.619 2.984 2.508 0.384 RESID 394 (Y): -1.396 -0.088 0.798 1.151 0.821 -0.872 RESID 395 (N): -0.690 0.496 -0.450 -0.856 0.418 0.353 RESID 396 (N): -0.023 0.114 0.005 -1.190 0.133 -0.127 RESID 397 (Q): -0.158 -0.314 -0.302 -0.987 -0.499 0.324 RESID 398 (Q): -0.467 -0.160 -0.026 -0.748 -0.725 -0.071 DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 104 Average Difference: 0.389 +/- 2.641 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 110 Average Difference: 0.059 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.909 ppm Count: 104 Average Difference: -0.027 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 106 Average Difference: -0.089 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 102 Average Difference: -0.116 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 104 Average Difference: -0.057 +/- 0.529 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 125.389 -0.307 RESID 293 (L): HA 4.292 4.292 4.658 -0.366 RESID 293 (L): C 177.442 177.442 177.225 0.217 RESID 293 (L): CA 55.523 55.523 54.364 1.159 RESID 293 (L): CB 42.516 42.516 43.684 -1.168 RESID 293 (L): H 8.321 8.321 8.525 -0.204 RESID 294 (E): N 122.906 122.906 126.225 -3.319 RESID 294 (E): HA 4.069 4.069 3.871 0.198 RESID 294 (E): C 177.158 177.158 178.417 -1.259 RESID 294 (E): CA 58.307 58.307 59.802 -1.495 RESID 294 (E): CB 29.676 29.676 29.110 0.566 RESID 294 (E): H 8.521 8.521 9.003 -0.482 RESID 295 (R): N 120.270 120.270 118.178 2.092 RESID 295 (R): HA 4.131 4.131 4.017 0.114 RESID 295 (R): C 177.768 177.768 178.860 -1.092 RESID 295 (R): CA 58.082 58.082 59.775 -1.693 RESID 295 (R): CB 30.192 30.192 29.886 0.306 RESID 295 (R): H 8.327 8.327 8.620 -0.293 RESID 296 (N): N 118.639 118.639 117.976 0.663 RESID 296 (N): HA 4.554 4.554 4.617 -0.063 RESID 296 (N): C 176.830 176.830 177.232 -0.402 RESID 296 (N): CA 54.901 54.901 55.943 -1.042 RESID 296 (N): CB 38.115 38.115 38.484 -0.369 RESID 296 (N): H 8.257 8.257 7.895 0.362 RESID 297 (E): N 123.935 123.935 120.668 3.267 RESID 297 (E): HA 4.266 4.266 4.182 0.084 RESID 297 (E): C 178.102 178.102 179.257 -1.155 RESID 297 (E): CA 58.897 58.897 59.517 -0.620 RESID 297 (E): CB 29.814 29.814 29.594 0.220 RESID 297 (E): H 8.185 8.185 8.475 -0.290 RESID 298 (V): N 118.916 118.916 120.673 -1.757 RESID 298 (V): HA 3.399 3.399 3.627 -0.228 RESID 298 (V): C 177.131 177.131 177.916 -0.785 RESID 298 (V): CA 67.619 67.619 66.836 0.783 RESID 298 (V): CB 32.041 32.041 31.513 0.528 RESID 298 (V): H 8.095 8.095 8.769 -0.674 RESID 299 (K): N 117.791 117.791 119.936 -2.145 RESID 299 (K): HA 3.804 3.804 4.071 -0.267 RESID 299 (K): C 179.259 179.259 178.568 0.691 RESID 299 (K): CA 59.806 59.806 59.492 0.314 RESID 299 (K): CB 32.290 32.290 32.344 -0.054 RESID 299 (K): H 7.771 7.771 7.795 -0.024 RESID 300 (R): N 119.032 119.032 119.540 -0.508 RESID 300 (R): HA 3.934 3.934 4.109 -0.175 RESID 300 (R): C 179.680 179.680 178.975 0.705 RESID 300 (R): CA 59.444 59.444 59.256 0.188 RESID 300 (R): CB 30.190 30.190 30.069 0.121 RESID 300 (R): H 7.834 7.834 8.340 -0.506 RESID 301 (L): N 120.881 120.881 118.404 2.477 RESID 301 (L): HA 3.890 3.890 4.148 -0.258 RESID 301 (L): C 178.937 178.937 178.194 0.743 RESID 301 (L): CA 58.067 58.067 56.300 1.767 RESID 301 (L): CB 42.051 42.051 42.182 -0.131 RESID 301 (L): H 8.147 8.147 7.925 0.222 RESID 302 (L): N 116.294 116.294 118.407 -2.113 RESID 302 (L): HA 3.874 3.874 3.960 -0.086 RESID 302 (L): C 177.360 177.360 178.693 -1.333 RESID 302 (L): CA 57.498 57.498 57.329 0.169 RESID 302 (L): CB 41.506 41.506 42.160 -0.654 RESID 302 (L): H 8.331 8.331 7.597 0.734 RESID 303 (A): N 117.998 117.998 118.838 -0.840 RESID 303 (A): HA 4.480 4.480 4.285 0.195 RESID 303 (A): C 177.554 177.554 177.769 -0.215 RESID 303 (A): CA 51.290 51.290 52.190 -0.900 RESID 303 (A): CB 19.810 19.810 19.549 0.261 RESID 303 (A): H 7.109 7.109 7.796 -0.687 RESID 304 (S): N 114.833 114.833 115.016 -0.183 RESID 304 (S): HA 4.175 4.175 4.115 0.060 RESID 304 (S): C 175.762 175.762 175.093 0.669 RESID 304 (S): CA 59.344 59.344 59.476 -0.132 RESID 304 (S): CB 63.704 63.704 63.408 0.296 RESID 304 (S): H 7.265 7.265 7.901 -0.636 RESID 305 (R): N 125.370 125.370 126.550 -1.180 RESID 305 (R): HA 4.555 4.555 4.394 0.162 RESID 305 (R): C 175.442 175.442 176.633 -1.191 RESID 305 (R): CA 54.847 54.847 56.082 -1.235 RESID 305 (R): CB 30.415 30.415 30.669 -0.254 RESID 305 (R): H 8.872 8.872 8.655 0.217 RESID 306 (N): N 120.536 120.536 119.716 0.820 RESID 306 (N): HA 4.774 4.774 4.720 0.054 RESID 306 (N): C 175.146 175.146 176.137 -0.991 RESID 306 (N): CA 52.434 52.434 52.647 -0.213 RESID 306 (N): CB 38.294 38.294 37.908 0.386 RESID 306 (N): H 8.367 8.367 8.030 0.337 RESID 307 (S): N 121.694 121.694 122.388 -0.694 RESID 307 (S): HA 4.090 4.090 4.193 -0.103 RESID 307 (S): C 175.970 175.970 175.369 0.601 RESID 307 (S): CA 61.484 61.484 60.800 0.684 RESID 307 (S): CB 62.850 62.850 63.130 -0.280 RESID 307 (S): H 8.656 8.656 8.484 0.172 RESID 308 (K): N 120.961 120.961 122.048 -1.087 RESID 308 (K): HA 4.115 4.115 4.020 0.095 RESID 308 (K): C 178.999 178.999 178.399 0.600 RESID 308 (K): CA 58.606 58.606 59.098 -0.492 RESID 308 (K): CB 31.614 31.614 32.473 -0.859 RESID 308 (K): H 8.060 8.060 7.736 0.324 RESID 309 (E): N 118.377 118.377 118.983 -0.606 RESID 309 (E): HA 4.198 4.198 4.313 -0.115 RESID 309 (E): C 178.136 178.136 178.367 -0.231 RESID 309 (E): CA 57.939 57.939 58.734 -0.795 RESID 309 (E): CB 30.115 30.115 29.900 0.215 RESID 309 (E): H 7.520 7.520 7.622 -0.102 RESID 310 (L): N 118.101 118.101 117.693 0.408 RESID 310 (L): HA 4.168 4.168 4.219 -0.051 RESID 310 (L): C 179.112 179.112 177.877 1.235 RESID 310 (L): CA 56.583 56.583 56.393 0.190 RESID 310 (L): CB 41.611 41.611 41.122 0.489 RESID 310 (L): H 7.741 7.741 7.386 0.355 RESID 311 (E): N 116.130 116.130 119.230 -3.100 RESID 311 (E): HA 4.342 4.342 4.187 0.155 RESID 311 (E): C 176.928 176.928 179.415 -2.487 RESID 311 (E): CA 58.216 58.216 58.538 -0.322 RESID 311 (E): CB 29.608 29.608 29.559 0.049 RESID 311 (E): H 7.747 7.747 7.757 -0.010 RESID 312 (T): N 106.131 106.131 117.190 -11.059 RESID 312 (T): HA 4.182 4.182 4.005 0.177 RESID 312 (T): C 172.032 172.032 175.615 -3.583 RESID 312 (T): CA 61.539 61.539 65.779 -4.240 RESID 312 (T): CB 69.426 69.426 69.209 0.217 RESID 312 (T): H 7.446 7.446 7.900 -0.454 RESID 313 (L): N 120.178 120.178 116.532 3.646 RESID 313 (L): HA 5.869 5.869 5.043 0.826 RESID 313 (L): C 175.604 175.604 175.198 0.406 RESID 313 (L): CA 52.838 52.838 54.093 -1.256 RESID 313 (L): CB 46.851 46.851 44.656 2.195 RESID 313 (L): H 7.538 7.538 7.997 -0.459 RESID 314 (I): N 113.990 113.990 110.023 3.967 RESID 314 (I): HA 4.717 4.717 4.605 0.112 RESID 314 (I): C 173.530 173.530 173.742 -0.212 RESID 314 (I): CA 59.368 59.368 59.367 0.001 RESID 314 (I): CB 42.319 42.319 41.223 1.096 RESID 314 (I): H 8.904 8.904 8.268 0.635 RESID 315 (C): N 117.755 117.755 119.885 -2.130 RESID 315 (C): HA 5.914 5.914 4.905 1.009 RESID 315 (C): C 174.153 174.153 174.344 -0.191 RESID 315 (C): CA 57.187 57.187 57.817 -0.630 RESID 315 (C): CB 31.754 31.754 28.500 3.254 RESID 315 (C): H 9.021 9.021 8.903 0.118 RESID 316 (L): N 119.952 119.952 126.500 -6.548 RESID 316 (L): HA 5.363 5.363 4.842 0.521 RESID 316 (L): C 176.015 176.015 175.603 0.412 RESID 316 (L): CA 53.072 53.072 55.065 -1.993 RESID 316 (L): CB 45.891 45.891 43.342 2.549 RESID 316 (L): H 8.778 8.778 9.139 -0.361 RESID 317 (F): N 116.116 116.116 124.532 -8.416 RESID 317 (F): HA 4.158 4.158 4.976 -0.818 RESID 317 (F): CA 55.594 55.594 54.721 0.873 RESID 317 (F): CB 37.765 37.765 40.845 -3.080 RESID 317 (F): H 7.827 7.827 8.883 -1.056 RESID 318 (P): HA 5.322 5.322 4.694 0.628 RESID 318 (P): C 175.163 175.163 174.872 0.291 RESID 318 (P): CA 61.657 61.657 62.114 -0.457 RESID 318 (P): CB 34.356 34.356 31.422 2.934 RESID 319 (L): N 120.206 120.206 118.766 1.440 RESID 319 (L): HA 4.674 4.674 4.550 0.124 RESID 319 (L): C 176.806 176.806 176.303 0.503 RESID 319 (L): CA 52.817 52.817 53.516 -0.699 RESID 319 (L): CB 45.029 45.029 43.539 1.490 RESID 319 (L): H 8.365 8.365 7.533 0.832 RESID 320 (S): N 117.220 117.220 117.987 -0.767 RESID 320 (S): HA 4.475 4.475 4.340 0.135 RESID 320 (S): C 174.677 174.677 175.015 -0.338 RESID 320 (S): CA 57.768 57.768 58.212 -0.443 RESID 320 (S): CB 64.118 64.118 63.752 0.366 RESID 320 (S): H 8.652 8.652 8.253 0.399 RESID 321 (D): N 121.514 121.514 119.177 2.337 RESID 321 (D): HA 4.471 4.471 4.618 -0.147 RESID 321 (D): C 176.811 176.811 176.322 0.489 RESID 321 (D): CA 55.388 55.388 55.358 0.030 RESID 321 (D): CB 40.060 40.060 41.010 -0.950 RESID 321 (D): H 8.587 8.587 8.623 -0.036 RESID 322 (K): N 117.990 117.990 119.498 -1.508 RESID 322 (K): HA 4.331 4.331 4.495 -0.164 RESID 322 (K): C 176.804 176.804 175.272 1.532 RESID 322 (K): CA 55.545 55.545 54.780 0.765 RESID 322 (K): CB 31.942 31.942 32.919 -0.977 RESID 322 (K): H 8.053 8.053 7.921 0.132 RESID 323 (V): N 119.570 119.570 116.099 3.471 RESID 323 (V): HA 3.922 3.922 4.309 -0.387 RESID 323 (V): C 173.362 173.362 175.730 -2.368 RESID 323 (V): CA 63.294 63.294 60.797 2.497 RESID 323 (V): CB 32.410 32.410 33.093 -0.683 RESID 323 (V): H 7.333 7.333 7.658 -0.325 RESID 324 (S): N 118.908 118.908 117.855 1.053 RESID 324 (S): HA 5.104 5.104 4.835 0.269 RESID 324 (S): CA 55.114 55.114 54.857 0.257 RESID 324 (S): CB 64.522 64.522 65.073 -0.551 RESID 324 (S): H 7.099 7.099 7.800 -0.701 RESID 325 (P): HA 4.038 4.038 4.176 -0.138 RESID 325 (P): C 178.107 178.107 178.309 -0.202 RESID 325 (P): CA 66.275 66.275 65.408 0.867 RESID 325 (P): CB 31.873 31.873 31.766 0.107 RESID 326 (S): N 111.480 111.480 115.015 -3.535 RESID 326 (S): HA 4.179 4.179 4.277 -0.098 RESID 326 (S): C 176.897 176.897 176.926 -0.029 RESID 326 (S): CA 61.731 61.731 61.134 0.597 RESID 326 (S): CB 62.211 62.211 62.366 -0.155 RESID 326 (S): H 8.172 8.172 8.381 -0.209 RESID 327 (L): N 123.898 123.898 122.749 1.149 RESID 327 (L): HA 4.311 4.311 3.977 0.334 RESID 327 (L): C 180.292 180.292 178.944 1.348 RESID 327 (L): CA 57.921 57.921 57.770 0.151 RESID 327 (L): CB 42.694 42.694 41.289 1.405 RESID 327 (L): H 7.751 7.751 8.001 -0.250 RESID 328 (I): N 119.411 119.411 119.888 -0.477 RESID 328 (I): HA 3.627 3.627 3.645 -0.018 RESID 328 (I): C 176.884 176.884 178.148 -1.264 RESID 328 (I): CA 65.153 65.153 65.377 -0.224 RESID 328 (I): CB 37.446 37.446 38.132 -0.686 RESID 328 (I): H 7.636 7.636 7.720 -0.084 RESID 329 (C): N 120.430 120.430 117.919 2.511 RESID 329 (C): HA 3.743 3.743 4.038 -0.295 RESID 329 (C): C 176.205 176.205 177.201 -0.996 RESID 329 (C): CA 63.564 63.564 62.758 0.806 RESID 329 (C): CB 26.285 26.285 26.536 -0.251 RESID 329 (C): H 8.640 8.640 7.669 0.971 RESID 330 (Q): N 118.263 118.263 119.191 -0.928 RESID 330 (Q): HA 4.099 4.099 3.930 0.169 RESID 330 (Q): C 177.445 177.445 178.804 -1.359 RESID 330 (Q): CA 59.496 59.496 58.801 0.695 RESID 330 (Q): CB 28.469 28.469 28.070 0.399 RESID 330 (Q): H 8.213 8.213 8.048 0.165 RESID 331 (F): N 121.411 121.411 120.294 1.117 RESID 331 (F): HA 4.661 4.661 4.194 0.467 RESID 331 (F): C 177.475 177.475 176.967 0.508 RESID 331 (F): CA 60.181 60.181 60.639 -0.458 RESID 331 (F): CB 39.561 39.561 39.092 0.469 RESID 331 (F): H 7.806 7.806 8.033 -0.227 RESID 332 (L): N 119.016 119.016 120.562 -1.546 RESID 332 (L): HA 3.508 3.508 3.695 -0.187 RESID 332 (L): C 178.495 178.495 179.006 -0.511 RESID 332 (L): CA 57.545 57.545 57.947 -0.402 RESID 332 (L): CB 40.880 40.880 41.540 -0.660 RESID 332 (L): H 8.436 8.436 7.927 0.509 RESID 333 (Q): N 116.210 116.210 116.483 -0.273 RESID 333 (Q): HA 4.590 4.590 4.070 0.520 RESID 333 (Q): C 178.499 178.499 178.256 0.243 RESID 333 (Q): CA 58.875 58.875 58.547 0.328 RESID 333 (Q): CB 30.846 30.846 28.338 2.508 RESID 333 (Q): H 8.236 8.236 8.651 -0.415 RESID 334 (E): N 117.050 117.050 120.073 -3.023 RESID 334 (E): HA 4.116 4.116 3.837 0.279 RESID 334 (E): C 177.407 177.407 177.910 -0.503 RESID 334 (E): CA 58.756 58.756 59.271 -0.515 RESID 334 (E): CB 30.518 30.518 29.678 0.840 RESID 334 (E): H 8.926 8.926 7.849 1.077 RESID 335 (E): N 114.950 114.950 115.495 -0.545 RESID 335 (E): HA 4.354 4.354 4.210 0.144 RESID 335 (E): C 176.873 176.873 178.456 -1.583 RESID 335 (E): CA 57.018 57.018 57.049 -0.031 RESID 335 (E): CB 29.537 29.537 30.147 -0.610 RESID 335 (E): H 8.054 8.054 7.755 0.299 RESID 336 (I): N 115.649 115.649 116.903 -1.254 RESID 336 (I): HA 3.895 3.895 4.139 -0.244 RESID 336 (I): C 175.873 175.873 176.262 -0.389 RESID 336 (I): CA 58.097 58.097 61.518 -3.421 RESID 336 (I): CB 35.077 35.077 37.713 -2.636 RESID 336 (I): H 6.749 6.749 7.599 -0.850 RESID 337 (H): N 111.685 111.685 113.983 -2.298 RESID 337 (H): HA 4.520 4.520 4.378 0.142 RESID 337 (H): C 174.787 174.787 174.329 0.458 RESID 337 (H): CA 56.387 56.387 56.915 -0.528 RESID 337 (H): CB 24.947 24.947 26.735 -1.788 RESID 337 (H): H 6.652 6.652 7.591 -0.939 RESID 338 (I): N 118.069 118.069 119.306 -1.237 RESID 338 (I): HA 4.433 4.433 3.858 0.575 RESID 338 (I): C 175.031 175.031 175.095 -0.064 RESID 338 (I): CA 60.737 60.737 63.144 -2.406 RESID 338 (I): CB 38.861 38.861 37.824 1.037 RESID 338 (I): H 7.963 7.963 7.265 0.698 RESID 339 (N): N 123.991 123.991 123.373 0.618 RESID 339 (N): HA 4.691 4.691 4.875 -0.184 RESID 339 (N): C 176.381 176.381 175.421 0.960 RESID 339 (N): CA 53.296 53.296 52.322 0.974 RESID 339 (N): CB 40.570 40.570 41.721 -1.151 RESID 339 (N): H 9.222 9.222 7.912 1.310 RESID 340 (E): N 125.549 125.549 119.349 6.200 RESID 340 (E): HA 3.792 3.792 4.127 -0.335 RESID 340 (E): C 177.988 177.988 176.938 1.050 RESID 340 (E): CA 59.807 59.807 58.818 0.989 RESID 340 (E): CB 29.143 29.143 29.733 -0.590 RESID 340 (E): H 8.971 8.971 8.945 0.026 RESID 341 (K): N 116.019 116.019 115.238 0.781 RESID 341 (K): HA 4.117 4.117 4.438 -0.321 RESID 341 (K): C 177.283 177.283 176.635 0.648 RESID 341 (K): CA 57.718 57.718 56.930 0.788 RESID 341 (K): CB 31.650 31.650 32.208 -0.558 RESID 341 (K): H 8.424 8.424 7.992 0.432 RESID 342 (D): N 117.576 117.576 119.251 -1.675 RESID 342 (D): HA 4.444 4.444 4.864 -0.420 RESID 342 (D): C 175.454 175.454 174.901 0.553 RESID 342 (D): CA 56.002 56.002 55.404 0.598 RESID 342 (D): CB 41.937 41.937 43.814 -1.877 RESID 342 (D): H 7.908 7.908 7.510 0.398 RESID 343 (I): N 120.515 120.515 119.506 1.009 RESID 343 (I): HA 3.875 3.875 4.237 -0.362 RESID 343 (I): C 174.966 174.966 175.380 -0.414 RESID 343 (I): CA 61.101 61.101 58.654 2.447 RESID 343 (I): CB 39.931 39.931 39.255 0.676 RESID 343 (I): H 7.480 7.480 8.143 -0.663 RESID 344 (R): N 125.353 125.353 127.015 -1.662 RESID 344 (R): HA 4.291 4.291 4.212 0.079 RESID 344 (R): C 176.642 176.642 176.459 0.183 RESID 344 (R): CA 57.550 57.550 58.487 -0.937 RESID 344 (R): CB 30.848 30.848 31.411 -0.563 RESID 344 (R): H 9.063 9.063 8.915 0.148 RESID 345 (K): N 116.212 116.212 116.313 -0.101 RESID 345 (K): HA 4.417 4.417 4.410 0.007 RESID 345 (K): C 173.004 173.004 173.795 -0.791 RESID 345 (K): CA 55.873 55.873 55.798 0.075 RESID 345 (K): CB 36.582 36.582 36.155 0.427 RESID 345 (K): H 7.569 7.569 7.574 -0.005 RESID 346 (I): N 122.685 122.685 123.716 -1.031 RESID 346 (I): HA 4.731 4.731 4.844 -0.113 RESID 346 (I): C 174.163 174.163 173.685 0.478 RESID 346 (I): CA 60.843 60.843 59.655 1.188 RESID 346 (I): CB 40.816 40.816 39.736 1.080 RESID 346 (I): H 8.229 8.229 8.333 -0.104 RESID 347 (L): N 126.095 126.095 129.671 -3.576 RESID 347 (L): HA 4.775 4.775 4.727 0.048 RESID 347 (L): C 175.764 175.764 175.134 0.630 RESID 347 (L): CA 52.746 52.746 53.509 -0.763 RESID 347 (L): CB 45.364 45.364 45.203 0.161 RESID 347 (L): H 9.279 9.279 8.867 0.412 RESID 348 (L): N 122.946 122.946 122.959 -0.013 RESID 348 (L): HA 4.338 4.338 4.407 -0.069 RESID 348 (L): C 176.476 176.476 176.473 0.003 RESID 348 (L): CA 55.221 55.221 54.375 0.846 RESID 348 (L): CB 41.496 41.496 42.916 -1.420 RESID 348 (L): H 8.925 8.925 8.560 0.365 RESID 349 (V): N 123.378 123.378 127.215 -3.837 RESID 349 (V): HA 4.385 4.385 4.380 0.005 RESID 349 (V): C 176.335 176.335 175.188 1.147 RESID 349 (V): CA 59.595 59.595 61.751 -2.155 RESID 349 (V): CB 31.100 31.100 31.601 -0.501 RESID 349 (V): H 8.637 8.637 8.353 0.284 RESID 350 (S): N 124.152 124.152 121.286 2.866 RESID 350 (S): HA 3.907 3.907 4.493 -0.586 RESID 350 (S): C 177.518 177.518 175.141 2.377 RESID 350 (S): CA 62.261 62.261 60.312 1.949 RESID 350 (S): CB 62.301 62.301 64.051 -1.750 RESID 350 (S): H 8.755 8.755 8.529 0.226 RESID 351 (D): N 119.224 119.224 120.926 -1.702 RESID 351 (D): HA 3.964 3.964 4.308 -0.344 RESID 351 (D): C 174.721 174.721 173.646 1.075 RESID 351 (D): CA 56.162 56.162 54.627 1.535 RESID 351 (D): CB 40.102 40.102 38.430 1.672 RESID 351 (D): H 9.011 9.011 8.563 0.448 RESID 352 (F): N 110.179 110.179 112.376 -2.197 RESID 352 (F): HA 3.983 3.983 4.376 -0.393 RESID 352 (F): C 173.268 173.268 173.657 -0.389 RESID 352 (F): CA 56.221 56.221 55.076 1.145 RESID 352 (F): CB 39.789 39.789 36.738 3.051 RESID 352 (F): H 6.702 6.702 7.447 -0.745 RESID 353 (N): N 114.980 114.980 120.908 -5.928 RESID 353 (N): HA 4.665 4.665 4.273 0.392 RESID 353 (N): C 174.360 174.360 174.720 -0.360 RESID 353 (N): CA 54.158 54.158 54.703 -0.544 RESID 353 (N): CB 37.889 37.889 37.724 0.165 RESID 353 (N): H 7.708 7.708 8.032 -0.324 RESID 354 (G): N 102.117 102.117 107.216 -5.099 RESID 354 (G): C 173.093 173.093 171.440 1.653 RESID 354 (G): CA 45.413 45.413 45.500 -0.087 RESID 354 (G): H 7.722 7.722 8.456 -0.734 RESID 355 (A): N 120.262 120.262 121.746 -1.484 RESID 355 (A): HA 5.055 5.055 4.944 0.111 RESID 355 (A): C 174.731 174.731 175.116 -0.385 RESID 355 (A): CA 51.429 51.429 51.231 0.198 RESID 355 (A): CB 22.924 22.924 21.731 1.193 RESID 355 (A): H 8.785 8.785 8.450 0.335 RESID 356 (I): N 121.244 121.244 126.983 -5.739 RESID 356 (I): HA 4.711 4.711 4.738 -0.027 RESID 356 (I): C 174.154 174.154 173.747 0.407 RESID 356 (I): CA 60.570 60.570 60.639 -0.069 RESID 356 (I): CB 41.943 41.943 39.532 2.411 RESID 356 (I): H 9.390 9.390 8.230 1.160 RESID 357 (I): N 127.255 127.255 129.508 -2.253 RESID 357 (I): HA 4.433 4.433 4.751 -0.318 RESID 357 (I): C 174.004 174.004 174.647 -0.643 RESID 357 (I): CA 59.826 59.826 60.023 -0.197 RESID 357 (I): CB 38.965 38.965 42.242 -3.277 RESID 357 (I): H 9.291 9.291 8.723 0.568 RESID 358 (I): N 124.623 124.623 127.529 -2.906 RESID 358 (I): HA 4.293 4.293 4.405 -0.112 RESID 358 (I): C 176.052 176.052 175.136 0.916 RESID 358 (I): CA 61.079 61.079 60.352 0.727 RESID 358 (I): CB 38.373 38.373 37.492 0.881 RESID 358 (I): H 8.681 8.681 8.105 0.576 RESID 359 (F): N 126.100 126.100 124.651 1.449 RESID 359 (F): HA 5.130 5.130 4.707 0.423 RESID 359 (F): C 175.355 175.355 178.115 -2.760 RESID 359 (F): CA 58.156 58.156 58.955 -0.799 RESID 359 (F): CB 41.592 41.592 39.239 2.353 RESID 359 (F): H 9.086 9.086 8.520 0.566 RESID 360 (R): N 115.935 115.935 118.579 -2.644 RESID 360 (R): HA 4.068 4.068 4.196 -0.128 RESID 360 (R): C 175.099 175.099 175.406 -0.307 RESID 360 (R): CA 58.594 58.594 57.345 1.249 RESID 360 (R): CB 30.664 30.664 29.723 0.941 RESID 360 (R): H 8.268 8.268 8.834 -0.566 RESID 361 (D): N 113.892 113.892 115.273 -1.381 RESID 361 (D): HA 4.880 4.880 4.694 0.186 RESID 361 (D): C 176.087 176.087 175.751 0.336 RESID 361 (D): CA 53.329 53.329 54.044 -0.715 RESID 361 (D): CB 44.131 44.131 42.340 1.791 RESID 361 (D): H 7.673 7.673 7.785 -0.112 RESID 362 (S): N 118.590 118.590 117.917 0.673 RESID 362 (S): HA 4.310 4.310 4.416 -0.106 RESID 362 (S): C 176.600 176.600 176.473 0.127 RESID 362 (S): CA 60.739 60.739 61.601 -0.862 RESID 362 (S): CB 62.872 62.872 63.483 -0.612 RESID 362 (S): H 9.103 9.103 8.648 0.455 RESID 363 (K): N 125.872 125.872 121.466 4.406 RESID 363 (K): HA 4.134 4.134 4.095 0.039 RESID 363 (K): C 179.386 179.386 178.711 0.675 RESID 363 (K): CA 59.283 59.283 58.932 0.351 RESID 363 (K): CB 31.491 31.491 32.048 -0.557 RESID 363 (K): H 8.332 8.332 8.336 -0.004 RESID 364 (F): N 123.145 123.145 119.273 3.872 RESID 364 (F): HA 3.968 3.968 4.289 -0.321 RESID 364 (F): C 177.819 177.819 176.619 1.200 RESID 364 (F): CA 61.588 61.588 59.634 1.954 RESID 364 (F): CB 39.963 39.963 38.822 1.141 RESID 364 (F): H 8.482 8.482 7.739 0.743 RESID 365 (A): N 119.451 119.451 122.365 -2.914 RESID 365 (A): HA 3.396 3.396 3.518 -0.122 RESID 365 (A): C 178.100 178.100 179.202 -1.102 RESID 365 (A): CA 55.584 55.584 55.223 0.361 RESID 365 (A): CB 18.265 18.265 17.855 0.410 RESID 365 (A): H 7.835 7.835 8.244 -0.409 RESID 366 (A): N 117.626 117.626 119.842 -2.216 RESID 366 (A): HA 4.033 4.033 4.096 -0.063 RESID 366 (A): C 180.569 180.569 179.322 1.247 RESID 366 (A): CA 54.996 54.996 54.555 0.441 RESID 366 (A): CB 18.040 18.040 18.306 -0.266 RESID 366 (A): H 7.680 7.680 7.711 -0.031 RESID 367 (K): N 118.273 118.273 119.792 -1.519 RESID 367 (K): HA 3.998 3.998 4.009 -0.011 RESID 367 (K): C 178.964 178.964 178.503 0.461 RESID 367 (K): CA 58.803 58.803 59.063 -0.260 RESID 367 (K): CB 32.106 32.106 32.502 -0.396 RESID 367 (K): H 7.302 7.302 7.761 -0.459 RESID 368 (M): N 117.578 117.578 118.872 -1.294 RESID 368 (M): HA 4.273 4.273 4.064 0.209 RESID 368 (M): C 178.167 178.167 177.754 0.413 RESID 368 (M): CA 55.734 55.734 56.549 -0.815 RESID 368 (M): CB 32.382 32.382 31.600 0.782 RESID 368 (M): H 7.785 7.785 7.850 -0.065 RESID 369 (L): N 120.984 120.984 122.315 -1.331 RESID 369 (L): HA 3.786 3.786 3.928 -0.142 RESID 369 (L): C 179.060 179.060 178.803 0.257 RESID 369 (L): CA 59.377 59.377 58.122 1.255 RESID 369 (L): CB 42.354 42.354 41.857 0.497 RESID 369 (L): H 8.197 8.197 7.708 0.489 RESID 370 (M): N 114.071 114.071 115.656 -1.585 RESID 370 (M): HA 4.277 4.277 4.228 0.049 RESID 370 (M): C 178.184 178.184 177.839 0.345 RESID 370 (M): CA 57.627 57.627 57.254 0.373 RESID 370 (M): CB 32.543 32.543 32.186 0.357 RESID 370 (M): H 7.018 7.018 7.788 -0.770 RESID 371 (I): N 118.056 118.056 117.041 1.015 RESID 371 (I): HA 3.885 3.885 3.978 -0.093 RESID 371 (I): C 177.491 177.491 177.619 -0.128 RESID 371 (I): CA 63.571 63.571 62.208 1.363 RESID 371 (I): CB 38.716 38.716 37.764 0.952 RESID 371 (I): H 7.615 7.615 7.814 -0.199 RESID 372 (L): N 116.858 116.858 118.752 -1.894 RESID 372 (L): HA 4.100 4.100 4.492 -0.392 RESID 372 (L): C 178.360 178.360 177.059 1.301 RESID 372 (L): CA 55.929 55.929 55.360 0.569 RESID 372 (L): CB 42.309 42.309 43.229 -0.920 RESID 372 (L): H 8.160 8.160 8.184 -0.024 RESID 373 (N): N 117.015 117.015 117.224 -0.209 RESID 373 (N): HA 4.348 4.348 4.708 -0.360 RESID 373 (N): C 175.671 175.671 175.253 0.418 RESID 373 (N): CA 55.793 55.793 54.511 1.282 RESID 373 (N): CB 38.434 38.434 38.591 -0.157 RESID 373 (N): H 7.058 7.058 7.875 -0.817 RESID 374 (G): N 116.878 116.878 111.930 4.948 RESID 374 (G): C 174.602 174.602 173.690 0.912 RESID 374 (G): CA 45.842 45.842 45.044 0.798 RESID 374 (G): H 9.053 9.053 8.721 0.332 RESID 375 (S): N 116.615 116.615 115.598 1.017 RESID 375 (S): HA 4.407 4.407 4.832 -0.425 RESID 375 (S): C 171.580 171.580 173.016 -1.436 RESID 375 (S): CA 59.280 59.280 57.078 2.202 RESID 375 (S): CB 64.303 64.303 64.569 -0.266 RESID 375 (S): H 7.666 7.666 8.182 -0.516 RESID 376 (Q): N 117.824 117.824 118.553 -0.729 RESID 376 (Q): HA 4.893 4.893 5.338 -0.445 RESID 376 (Q): C 175.033 175.033 174.822 0.211 RESID 376 (Q): CA 54.885 54.885 55.390 -0.505 RESID 376 (Q): CB 30.733 30.733 31.715 -0.982 RESID 376 (Q): H 8.381 8.381 8.130 0.251 RESID 377 (F): N 124.095 124.095 122.679 1.416 RESID 377 (F): HA 4.472 4.472 4.771 -0.299 RESID 377 (F): C 174.760 174.760 175.565 -0.805 RESID 377 (F): CA 56.009 56.009 57.587 -1.578 RESID 377 (F): CB 41.519 41.519 42.594 -1.075 RESID 377 (F): H 8.974 8.974 9.045 -0.071 RESID 378 (Q): N 126.108 126.108 123.474 2.634 RESID 378 (Q): HA 3.505 3.505 4.048 -0.543 RESID 378 (Q): C 176.162 176.162 175.678 0.484 RESID 378 (Q): CA 56.570 56.570 56.542 0.028 RESID 378 (Q): CB 26.070 26.070 27.368 -1.298 RESID 378 (Q): H 9.139 9.139 9.163 -0.024 RESID 379 (G): N 103.132 103.132 103.813 -0.681 RESID 379 (G): C 173.587 173.587 173.612 -0.025 RESID 379 (G): CA 45.382 45.382 44.644 0.738 RESID 379 (G): H 8.580 8.580 8.450 0.131 RESID 380 (K): N 119.783 119.783 119.046 0.737 RESID 380 (K): HA 4.697 4.697 4.645 0.052 RESID 380 (K): C 174.500 174.500 174.719 -0.219 RESID 380 (K): CA 54.019 54.019 54.802 -0.783 RESID 380 (K): CB 35.919 35.919 35.579 0.340 RESID 380 (K): H 7.457 7.457 7.527 -0.070 RESID 381 (V): N 121.517 121.517 124.835 -3.318 RESID 381 (V): HA 4.294 4.294 4.961 -0.667 RESID 381 (V): C 176.729 176.729 175.223 1.506 RESID 381 (V): CA 63.176 63.176 61.604 1.572 RESID 381 (V): CB 32.073 32.073 32.290 -0.217 RESID 381 (V): H 8.256 8.256 8.461 -0.205 RESID 382 (I): N 124.746 124.746 125.375 -0.629 RESID 382 (I): HA 4.533 4.533 4.693 -0.160 RESID 382 (I): C 173.501 173.501 174.129 -0.628 RESID 382 (I): CA 59.249 59.249 58.555 0.694 RESID 382 (I): CB 41.995 41.995 38.510 3.485 RESID 382 (I): H 8.788 8.788 8.254 0.534 RESID 383 (R): N 119.723 119.723 124.648 -4.925 RESID 383 (R): HA 4.608 4.608 4.891 -0.283 RESID 383 (R): C 173.979 173.979 174.628 -0.649 RESID 383 (R): CA 53.178 53.178 54.041 -0.863 RESID 383 (R): CB 31.724 31.724 33.019 -1.294 RESID 383 (R): H 8.500 8.500 8.375 0.125 RESID 384 (S): N 110.386 110.386 114.423 -4.037 RESID 384 (S): HA 5.685 5.685 4.900 0.785 RESID 384 (S): C 174.791 174.791 173.329 1.462 RESID 384 (S): CA 54.419 54.419 56.837 -2.418 RESID 384 (S): CB 67.147 67.147 64.766 2.381 RESID 384 (S): H 7.700 7.700 8.643 -0.943 RESID 385 (G): N 106.738 106.738 107.228 -0.490 RESID 385 (G): C 171.619 171.619 172.359 -0.740 RESID 385 (G): CA 45.904 45.904 45.827 0.077 RESID 385 (G): H 8.360 8.360 8.637 -0.277 RESID 386 (T): N 111.493 111.493 113.109 -1.616 RESID 386 (T): HA 4.604 4.604 4.900 -0.296 RESID 386 (T): C 175.600 175.600 175.556 0.044 RESID 386 (T): CA 60.901 60.901 61.211 -0.310 RESID 386 (T): CB 71.709 71.709 70.438 1.271 RESID 386 (T): H 9.274 9.274 8.021 1.253 RESID 387 (I): N 121.293 121.293 118.717 2.576 RESID 387 (I): HA 3.881 3.881 4.065 -0.184 RESID 387 (I): C 178.109 178.109 177.737 0.372 RESID 387 (I): CA 65.826 65.826 63.598 2.228 RESID 387 (I): CB 37.717 37.717 36.626 1.091 RESID 387 (I): H 9.339 9.339 8.190 1.149 RESID 388 (N): N 117.358 117.358 119.254 -1.896 RESID 388 (N): HA 4.224 4.224 4.410 -0.186 RESID 388 (N): C 178.040 178.040 176.875 1.165 RESID 388 (N): CA 56.205 56.205 56.802 -0.597 RESID 388 (N): CB 37.719 37.719 38.468 -0.749 RESID 388 (N): H 8.162 8.162 8.277 -0.115 RESID 389 (D): N 121.336 121.336 120.326 1.010 RESID 389 (D): HA 4.236 4.236 4.316 -0.080 RESID 389 (D): C 177.813 177.813 178.157 -0.344 RESID 389 (D): CA 57.639 57.639 57.051 0.588 RESID 389 (D): CB 40.497 40.497 41.016 -0.519 RESID 389 (D): H 7.865 7.865 8.430 -0.565 RESID 390 (M): N 122.932 122.932 117.744 5.188 RESID 390 (M): HA 4.499 4.499 4.500 -0.001 RESID 390 (M): C 178.081 178.081 178.005 0.076 RESID 390 (M): CA 58.402 58.402 58.988 -0.586 RESID 390 (M): CB 32.263 32.263 32.782 -0.519 RESID 390 (M): H 7.874 7.874 7.707 0.167 RESID 391 (K): N 118.764 118.764 120.748 -1.984 RESID 391 (K): HA 3.484 3.484 4.185 -0.701 RESID 391 (K): C 178.102 178.102 179.507 -1.405 RESID 391 (K): CA 60.070 60.070 59.488 0.582 RESID 391 (K): CB 32.468 32.468 31.890 0.578 RESID 391 (K): H 7.994 7.994 8.331 -0.337 RESID 392 (R): N 118.974 118.974 120.200 -1.226 RESID 392 (R): HA 3.971 3.971 4.723 -0.752 RESID 392 (R): C 178.433 178.433 179.087 -0.654 RESID 392 (R): CA 59.485 59.485 58.915 0.570 RESID 392 (R): CB 30.282 30.282 30.085 0.197 RESID 392 (R): H 8.088 8.088 7.959 0.129 RESID 393 (Y): N 119.904 119.904 120.055 -0.151 RESID 393 (Y): HA 4.017 4.017 3.956 0.061 RESID 393 (Y): C 177.819 177.819 177.920 -0.101 RESID 393 (Y): CA 61.926 61.926 60.533 1.393 RESID 393 (Y): CB 39.373 39.373 37.099 2.274 RESID 393 (Y): H 8.058 8.058 7.866 0.192 RESID 394 (Y): N 119.418 119.418 120.255 -0.837 RESID 394 (Y): HA 4.167 4.167 4.337 -0.170 RESID 394 (Y): C 177.920 177.920 177.397 0.523 RESID 394 (Y): CA 61.764 61.764 60.353 1.411 RESID 394 (Y): CB 39.162 39.162 38.565 0.597 RESID 394 (Y): H 7.846 7.846 8.654 -0.808 RESID 395 (N): N 117.373 117.373 117.010 0.363 RESID 395 (N): HA 4.414 4.414 3.996 0.418 RESID 395 (N): C 176.906 176.906 177.498 -0.592 RESID 395 (N): CA 55.691 55.691 56.337 -0.646 RESID 395 (N): CB 38.472 38.472 37.790 0.682 RESID 395 (N): H 8.499 8.499 8.227 0.272 RESID 396 (N): N 118.101 118.101 118.565 -0.464 RESID 396 (N): HA 4.531 4.531 4.543 -0.012 RESID 396 (N): C 176.450 176.450 177.240 -0.790 RESID 396 (N): CA 54.775 54.775 55.360 -0.585 RESID 396 (N): CB 38.543 38.543 37.936 0.607 RESID 396 (N): H 8.081 8.081 8.189 -0.108 RESID 397 (Q): N 118.903 118.903 119.752 -0.849 RESID 397 (Q): HA 3.977 3.977 4.319 -0.342 RESID 397 (Q): C 176.907 176.907 177.963 -1.056 RESID 397 (Q): CA 56.815 56.815 58.015 -1.200 RESID 397 (Q): CB 28.610 28.610 28.882 -0.272 RESID 397 (Q): H 7.772 7.772 7.835 -0.063 RESID 398 (Q): N 118.101 118.101 117.996 0.105 RESID 398 (Q): HA 3.920 3.920 4.075 -0.155 RESID 398 (Q): C 176.321 176.321 177.070 -0.749 RESID 398 (Q): CA 56.554 56.554 57.362 -0.808 RESID 398 (Q): CB 28.650 28.650 28.835 -0.185 RESID 398 (Q): H 7.854 7.854 8.337 -0.483 N HA C CA CB H RESID 294 (E): -3.319 0.198 -1.259 -1.495 0.566 -0.482 RESID 295 (R): 2.092 0.114 -1.092 -1.693 0.306 -0.293 RESID 296 (N): 0.663 -0.063 -0.402 -1.042 -0.369 0.362 RESID 297 (E): 3.267 0.084 -1.155 -0.620 0.220 -0.290 RESID 298 (V): -1.757 -0.228 -0.785 0.783 0.528 -0.674 RESID 299 (K): -2.145 -0.267 0.691 0.314 -0.054 -0.024 RESID 300 (R): -0.508 -0.175 0.705 0.188 0.121 -0.506 RESID 301 (L): 2.477 -0.258 0.743 1.767 -0.131 0.222 RESID 302 (L): -2.113 -0.086 -1.333 0.169 -0.654 0.734 RESID 303 (A): -0.840 0.195 -0.215 -0.900 0.261 -0.687 RESID 304 (S): -0.183 0.060 0.669 -0.132 0.296 -0.636 RESID 305 (R): -1.180 0.162 -1.191 -1.235 -0.254 0.217 RESID 306 (N): 0.820 0.054 -0.991 -0.213 0.386 0.337 RESID 307 (S): -0.694 -0.103 0.601 0.684 -0.280 0.172 RESID 308 (K): -1.087 0.095 0.600 -0.492 -0.859 0.324 RESID 309 (E): -0.606 -0.115 -0.231 -0.795 0.215 -0.102 RESID 310 (L): 0.408 -0.051 1.235 0.190 0.489 0.355 RESID 311 (E): -3.100 0.155 -2.487 -0.322 0.049 -0.010 RESID 312 (T): -11.059 0.177 -3.583 -4.240 0.217 -0.454 RESID 313 (L): 3.646 0.826 0.406 -1.256 2.195 -0.459 RESID 314 (I): 3.967 0.112 -0.212 0.001 1.096 0.635 RESID 315 (C): -2.130 1.009 -0.191 -0.630 3.254 0.118 RESID 316 (L): -6.548 0.521 0.412 -1.993 2.549 -0.361 RESID 317 (F): -8.416 -0.818 ----- 0.873 -3.080 -1.056 RESID 318 (P): ----- 0.628 0.291 -0.457 2.934 ----- RESID 319 (L): 1.440 0.124 0.503 -0.699 1.490 0.832 RESID 320 (S): -0.767 0.135 -0.338 -0.443 0.366 0.399 RESID 321 (D): 2.337 -0.147 0.489 0.030 -0.950 -0.036 RESID 322 (K): -1.508 -0.164 1.532 0.765 -0.977 0.132 RESID 323 (V): 3.471 -0.387 -2.368 2.497 -0.683 -0.325 RESID 324 (S): 1.053 0.269 ----- 0.257 -0.551 -0.701 RESID 325 (P): ----- -0.138 -0.202 0.867 0.107 ----- RESID 326 (S): -3.535 -0.098 -0.029 0.597 -0.155 -0.209 RESID 327 (L): 1.149 0.334 1.348 0.151 1.405 -0.250 RESID 328 (I): -0.477 -0.018 -1.264 -0.224 -0.686 -0.084 RESID 329 (C): 2.511 -0.295 -0.996 0.806 -0.251 0.971 RESID 330 (Q): -0.928 0.169 -1.359 0.695 0.399 0.165 RESID 331 (F): 1.117 0.467 0.508 -0.458 0.469 -0.227 RESID 332 (L): -1.546 -0.187 -0.511 -0.402 -0.660 0.509 RESID 333 (Q): -0.273 0.520 0.243 0.328 2.508 -0.415 RESID 334 (E): -3.023 0.279 -0.503 -0.515 0.840 1.077 RESID 335 (E): -0.545 0.144 -1.583 -0.031 -0.610 0.299 RESID 336 (I): -1.254 -0.244 -0.389 -3.421 -2.636 -0.850 RESID 337 (H): -2.298 0.142 0.458 -0.528 -1.788 -0.939 RESID 338 (I): -1.237 0.575 -0.064 -2.406 1.037 0.698 RESID 339 (N): 0.618 -0.184 0.960 0.974 -1.151 1.310 RESID 340 (E): 6.200 -0.335 1.050 0.989 -0.590 0.026 RESID 341 (K): 0.781 -0.321 0.648 0.788 -0.558 0.432 RESID 342 (D): -1.675 -0.420 0.553 0.598 -1.877 0.398 RESID 343 (I): 1.009 -0.362 -0.414 2.447 0.676 -0.663 RESID 344 (R): -1.662 0.079 0.183 -0.937 -0.563 0.148 RESID 345 (K): -0.101 0.007 -0.791 0.075 0.427 -0.005 RESID 346 (I): -1.031 -0.113 0.478 1.188 1.080 -0.104 RESID 347 (L): -3.576 0.048 0.630 -0.763 0.161 0.412 RESID 348 (L): -0.013 -0.069 0.003 0.846 -1.420 0.365 RESID 349 (V): -3.837 0.005 1.147 -2.155 -0.501 0.284 RESID 350 (S): 2.866 -0.586 2.377 1.949 -1.750 0.226 RESID 351 (D): -1.702 -0.344 1.075 1.535 1.672 0.448 RESID 352 (F): -2.197 -0.393 -0.389 1.145 3.051 -0.745 RESID 353 (N): -5.928 0.392 -0.360 -0.544 0.165 -0.324 RESID 354 (G): -5.099 ----- 1.653 -0.087 ----- -0.734 RESID 355 (A): -1.484 0.111 -0.385 0.198 1.193 0.335 RESID 356 (I): -5.739 -0.027 0.407 -0.069 2.411 1.160 RESID 357 (I): -2.253 -0.318 -0.643 -0.197 -3.277 0.568 RESID 358 (I): -2.906 -0.112 0.916 0.727 0.881 0.576 RESID 359 (F): 1.449 0.423 -2.760 -0.799 2.353 0.566 RESID 360 (R): -2.644 -0.128 -0.307 1.249 0.941 -0.566 RESID 361 (D): -1.381 0.186 0.336 -0.715 1.791 -0.112 RESID 362 (S): 0.673 -0.106 0.127 -0.862 -0.612 0.455 RESID 363 (K): 4.406 0.039 0.675 0.351 -0.557 -0.004 RESID 364 (F): 3.872 -0.321 1.200 1.954 1.141 0.743 RESID 365 (A): -2.914 -0.122 -1.102 0.361 0.410 -0.409 RESID 366 (A): -2.216 -0.063 1.247 0.441 -0.266 -0.031 RESID 367 (K): -1.519 -0.011 0.461 -0.260 -0.396 -0.459 RESID 368 (M): -1.294 0.209 0.413 -0.815 0.782 -0.065 RESID 369 (L): -1.331 -0.142 0.257 1.255 0.497 0.489 RESID 370 (M): -1.585 0.049 0.345 0.373 0.357 -0.770 RESID 371 (I): 1.015 -0.093 -0.128 1.363 0.952 -0.199 RESID 372 (L): -1.894 -0.392 1.301 0.569 -0.920 -0.024 RESID 373 (N): -0.209 -0.360 0.418 1.282 -0.157 -0.817 RESID 374 (G): 4.948 ----- 0.912 0.798 ----- 0.332 RESID 375 (S): 1.017 -0.425 -1.436 2.202 -0.266 -0.516 RESID 376 (Q): -0.729 -0.445 0.211 -0.505 -0.982 0.251 RESID 377 (F): 1.416 -0.299 -0.805 -1.578 -1.075 -0.071 RESID 378 (Q): 2.634 -0.543 0.484 0.028 -1.298 -0.024 RESID 379 (G): -0.681 ----- -0.025 0.738 ----- 0.131 RESID 380 (K): 0.737 0.052 -0.219 -0.783 0.340 -0.070 RESID 381 (V): -3.318 -0.667 1.506 1.572 -0.217 -0.205 RESID 382 (I): -0.629 -0.160 -0.628 0.694 3.485 0.534 RESID 383 (R): -4.925 -0.283 -0.649 -0.863 -1.294 0.125 RESID 384 (S): -4.037 0.785 1.462 -2.418 2.381 -0.943 RESID 385 (G): -0.490 ----- -0.740 0.077 ----- -0.277 RESID 386 (T): -1.616 -0.296 0.044 -0.310 1.271 1.253 RESID 387 (I): 2.576 -0.184 0.372 2.228 1.091 1.149 RESID 388 (N): -1.896 -0.186 1.165 -0.597 -0.749 -0.115 RESID 389 (D): 1.010 -0.080 -0.344 0.588 -0.519 -0.565 RESID 390 (M): 5.188 -0.001 0.076 -0.586 -0.519 0.167 RESID 391 (K): -1.984 -0.701 -1.405 0.582 0.578 -0.337 RESID 392 (R): -1.226 -0.752 -0.654 0.570 0.197 0.129 RESID 393 (Y): -0.151 0.061 -0.101 1.393 2.274 0.192 RESID 394 (Y): -0.837 -0.170 0.523 1.411 0.597 -0.808 RESID 395 (N): 0.363 0.418 -0.592 -0.646 0.682 0.272 RESID 396 (N): -0.464 -0.012 -0.790 -0.585 0.607 -0.108 RESID 397 (Q): -0.849 -0.342 -1.056 -1.200 -0.272 -0.063 RESID 398 (Q): 0.105 -0.155 -0.749 -0.808 -0.185 -0.483 DATA CS_STAT_INFO N RMS: 2.781 ppm Count: 104 Average Difference: 0.674 +/- 2.711 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 110 Average Difference: 0.029 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 104 Average Difference: 0.047 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 106 Average Difference: -0.028 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 102 Average Difference: -0.196 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 104 Average Difference: -0.011 +/- 0.518 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 123.174 1.908 RESID 293 (L): HA 4.292 4.292 4.701 -0.409 RESID 293 (L): C 177.442 177.442 176.979 0.463 RESID 293 (L): CA 55.523 55.523 54.418 1.105 RESID 293 (L): CB 42.516 42.516 44.918 -2.402 RESID 293 (L): H 8.321 8.321 7.308 1.013 RESID 294 (E): N 122.906 122.906 124.149 -1.243 RESID 294 (E): HA 4.069 4.069 3.860 0.209 RESID 294 (E): C 177.158 177.158 178.554 -1.396 RESID 294 (E): CA 58.307 58.307 60.104 -1.797 RESID 294 (E): CB 29.676 29.676 29.627 0.049 RESID 294 (E): H 8.521 8.521 8.950 -0.429 RESID 295 (R): N 120.270 120.270 116.476 3.794 RESID 295 (R): HA 4.131 4.131 4.007 0.124 RESID 295 (R): C 177.768 177.768 178.766 -0.998 RESID 295 (R): CA 58.082 58.082 59.706 -1.624 RESID 295 (R): CB 30.192 30.192 29.940 0.252 RESID 295 (R): H 8.327 8.327 8.572 -0.245 RESID 296 (N): N 118.639 118.639 118.520 0.119 RESID 296 (N): HA 4.554 4.554 4.470 0.084 RESID 296 (N): C 176.830 176.830 177.217 -0.387 RESID 296 (N): CA 54.901 54.901 56.044 -1.143 RESID 296 (N): CB 38.115 38.115 38.311 -0.196 RESID 296 (N): H 8.257 8.257 7.916 0.341 RESID 297 (E): N 123.935 123.935 121.440 2.495 RESID 297 (E): HA 4.266 4.266 4.103 0.163 RESID 297 (E): C 178.102 178.102 179.066 -0.964 RESID 297 (E): CA 58.897 58.897 59.045 -0.148 RESID 297 (E): CB 29.814 29.814 29.784 0.030 RESID 297 (E): H 8.185 8.185 8.026 0.159 RESID 298 (V): N 118.916 118.916 120.212 -1.296 RESID 298 (V): HA 3.399 3.399 3.597 -0.198 RESID 298 (V): C 177.131 177.131 177.697 -0.566 RESID 298 (V): CA 67.619 67.619 66.308 1.311 RESID 298 (V): CB 32.041 32.041 31.667 0.374 RESID 298 (V): H 8.095 8.095 8.669 -0.574 RESID 299 (K): N 117.791 117.791 120.189 -2.398 RESID 299 (K): HA 3.804 3.804 4.028 -0.224 RESID 299 (K): C 179.259 179.259 178.359 0.900 RESID 299 (K): CA 59.806 59.806 59.608 0.198 RESID 299 (K): CB 32.290 32.290 32.246 0.044 RESID 299 (K): H 7.771 7.771 7.724 0.047 RESID 300 (R): N 119.032 119.032 119.386 -0.354 RESID 300 (R): HA 3.934 3.934 4.090 -0.156 RESID 300 (R): C 179.680 179.680 178.794 0.886 RESID 300 (R): CA 59.444 59.444 58.899 0.545 RESID 300 (R): CB 30.190 30.190 29.777 0.413 RESID 300 (R): H 7.834 7.834 8.301 -0.467 RESID 301 (L): N 120.881 120.881 119.441 1.440 RESID 301 (L): HA 3.890 3.890 4.236 -0.346 RESID 301 (L): C 178.937 178.937 178.614 0.323 RESID 301 (L): CA 58.067 58.067 56.761 1.306 RESID 301 (L): CB 42.051 42.051 42.260 -0.209 RESID 301 (L): H 8.147 8.147 7.884 0.263 RESID 302 (L): N 116.294 116.294 118.631 -2.337 RESID 302 (L): HA 3.874 3.874 3.948 -0.074 RESID 302 (L): C 177.360 177.360 178.429 -1.069 RESID 302 (L): CA 57.498 57.498 57.464 0.034 RESID 302 (L): CB 41.506 41.506 42.175 -0.669 RESID 302 (L): H 8.331 8.331 7.705 0.626 RESID 303 (A): N 117.998 117.998 118.337 -0.339 RESID 303 (A): HA 4.480 4.480 4.318 0.162 RESID 303 (A): C 177.554 177.554 177.708 -0.154 RESID 303 (A): CA 51.290 51.290 51.979 -0.689 RESID 303 (A): CB 19.810 19.810 20.023 -0.213 RESID 303 (A): H 7.109 7.109 7.677 -0.568 RESID 304 (S): N 114.833 114.833 115.231 -0.398 RESID 304 (S): HA 4.175 4.175 4.177 -0.002 RESID 304 (S): C 175.762 175.762 175.006 0.756 RESID 304 (S): CA 59.344 59.344 58.987 0.357 RESID 304 (S): CB 63.704 63.704 63.479 0.225 RESID 304 (S): H 7.265 7.265 7.735 -0.470 RESID 305 (R): N 125.370 125.370 126.732 -1.362 RESID 305 (R): HA 4.555 4.555 4.284 0.271 RESID 305 (R): C 175.442 175.442 176.147 -0.705 RESID 305 (R): CA 54.847 54.847 56.733 -1.886 RESID 305 (R): CB 30.415 30.415 30.574 -0.159 RESID 305 (R): H 8.872 8.872 8.563 0.309 RESID 306 (N): N 120.536 120.536 120.799 -0.263 RESID 306 (N): HA 4.774 4.774 4.692 0.082 RESID 306 (N): C 175.146 175.146 176.168 -1.022 RESID 306 (N): CA 52.434 52.434 53.292 -0.858 RESID 306 (N): CB 38.294 38.294 37.959 0.335 RESID 306 (N): H 8.367 8.367 8.070 0.297 RESID 307 (S): N 121.694 121.694 120.692 1.002 RESID 307 (S): HA 4.090 4.090 4.251 -0.161 RESID 307 (S): C 175.970 175.970 175.588 0.382 RESID 307 (S): CA 61.484 61.484 60.486 0.998 RESID 307 (S): CB 62.850 62.850 63.166 -0.316 RESID 307 (S): H 8.656 8.656 8.766 -0.110 RESID 308 (K): N 120.961 120.961 122.013 -1.052 RESID 308 (K): HA 4.115 4.115 4.100 0.015 RESID 308 (K): C 178.999 178.999 178.131 0.868 RESID 308 (K): CA 58.606 58.606 58.697 -0.091 RESID 308 (K): CB 31.614 31.614 32.282 -0.668 RESID 308 (K): H 8.060 8.060 8.324 -0.264 RESID 309 (E): N 118.377 118.377 119.268 -0.891 RESID 309 (E): HA 4.198 4.198 4.215 -0.017 RESID 309 (E): C 178.136 178.136 178.444 -0.308 RESID 309 (E): CA 57.939 57.939 59.010 -1.071 RESID 309 (E): CB 30.115 30.115 29.925 0.190 RESID 309 (E): H 7.520 7.520 7.742 -0.222 RESID 310 (L): N 118.101 118.101 117.485 0.616 RESID 310 (L): HA 4.168 4.168 4.169 -0.001 RESID 310 (L): C 179.112 179.112 178.045 1.067 RESID 310 (L): CA 56.583 56.583 57.082 -0.499 RESID 310 (L): CB 41.611 41.611 41.491 0.120 RESID 310 (L): H 7.741 7.741 7.535 0.206 RESID 311 (E): N 116.130 116.130 118.606 -2.476 RESID 311 (E): HA 4.342 4.342 4.169 0.173 RESID 311 (E): C 176.928 176.928 178.939 -2.011 RESID 311 (E): CA 58.216 58.216 58.483 -0.268 RESID 311 (E): CB 29.608 29.608 29.687 -0.079 RESID 311 (E): H 7.747 7.747 7.657 0.090 RESID 312 (T): N 106.131 106.131 117.434 -11.303 RESID 312 (T): HA 4.182 4.182 4.171 0.011 RESID 312 (T): C 172.032 172.032 176.068 -4.036 RESID 312 (T): CA 61.539 61.539 65.533 -3.994 RESID 312 (T): CB 69.426 69.426 68.839 0.587 RESID 312 (T): H 7.446 7.446 8.022 -0.576 RESID 313 (L): N 120.178 120.178 117.708 2.470 RESID 313 (L): HA 5.869 5.869 4.920 0.949 RESID 313 (L): C 175.604 175.604 176.041 -0.437 RESID 313 (L): CA 52.838 52.838 53.969 -1.131 RESID 313 (L): CB 46.851 46.851 44.559 2.292 RESID 313 (L): H 7.538 7.538 7.764 -0.226 RESID 314 (I): N 113.990 113.990 111.042 2.948 RESID 314 (I): HA 4.717 4.717 4.600 0.117 RESID 314 (I): C 173.530 173.530 173.783 -0.253 RESID 314 (I): CA 59.368 59.368 59.339 0.029 RESID 314 (I): CB 42.319 42.319 41.596 0.723 RESID 314 (I): H 8.904 8.904 8.213 0.691 RESID 315 (C): N 117.755 117.755 119.781 -2.026 RESID 315 (C): HA 5.914 5.914 4.948 0.966 RESID 315 (C): C 174.153 174.153 174.330 -0.177 RESID 315 (C): CA 57.187 57.187 58.139 -0.952 RESID 315 (C): CB 31.754 31.754 28.472 3.282 RESID 315 (C): H 9.021 9.021 8.892 0.129 RESID 316 (L): N 119.952 119.952 126.739 -6.787 RESID 316 (L): HA 5.363 5.363 4.775 0.588 RESID 316 (L): C 176.015 176.015 175.758 0.257 RESID 316 (L): CA 53.072 53.072 55.094 -2.022 RESID 316 (L): CB 45.891 45.891 43.199 2.692 RESID 316 (L): H 8.778 8.778 9.189 -0.411 RESID 317 (F): N 116.116 116.116 125.538 -9.422 RESID 317 (F): HA 4.158 4.158 5.443 -1.285 RESID 317 (F): CA 55.594 55.594 54.164 1.430 RESID 317 (F): CB 37.765 37.765 40.876 -3.111 RESID 317 (F): H 7.827 7.827 8.851 -1.024 RESID 318 (P): HA 5.322 5.322 4.641 0.681 RESID 318 (P): C 175.163 175.163 175.014 0.149 RESID 318 (P): CA 61.657 61.657 62.272 -0.615 RESID 318 (P): CB 34.356 34.356 31.017 3.339 RESID 319 (L): N 120.206 120.206 116.826 3.380 RESID 319 (L): HA 4.674 4.674 4.501 0.173 RESID 319 (L): C 176.806 176.806 175.647 1.159 RESID 319 (L): CA 52.817 52.817 53.641 -0.824 RESID 319 (L): CB 45.029 45.029 44.314 0.715 RESID 319 (L): H 8.365 8.365 7.300 1.065 RESID 320 (S): N 117.220 117.220 116.242 0.978 RESID 320 (S): HA 4.475 4.475 4.447 0.028 RESID 320 (S): C 174.677 174.677 174.967 -0.290 RESID 320 (S): CA 57.768 57.768 57.516 0.252 RESID 320 (S): CB 64.118 64.118 63.769 0.349 RESID 320 (S): H 8.652 8.652 8.308 0.344 RESID 321 (D): N 121.514 121.514 119.655 1.859 RESID 321 (D): HA 4.471 4.471 4.555 -0.084 RESID 321 (D): C 176.811 176.811 176.585 0.226 RESID 321 (D): CA 55.388 55.388 55.256 0.132 RESID 321 (D): CB 40.060 40.060 41.011 -0.951 RESID 321 (D): H 8.587 8.587 8.587 -0.000 RESID 322 (K): N 117.990 117.990 119.705 -1.715 RESID 322 (K): HA 4.331 4.331 4.448 -0.117 RESID 322 (K): C 176.804 176.804 175.156 1.648 RESID 322 (K): CA 55.545 55.545 55.608 -0.063 RESID 322 (K): CB 31.942 31.942 33.109 -1.167 RESID 322 (K): H 8.053 8.053 8.136 -0.083 RESID 323 (V): N 119.570 119.570 116.698 2.872 RESID 323 (V): HA 3.922 3.922 4.271 -0.349 RESID 323 (V): C 173.362 173.362 175.766 -2.404 RESID 323 (V): CA 63.294 63.294 60.497 2.797 RESID 323 (V): CB 32.410 32.410 32.865 -0.455 RESID 323 (V): H 7.333 7.333 7.496 -0.163 RESID 324 (S): N 118.908 118.908 116.102 2.806 RESID 324 (S): HA 5.104 5.104 4.868 0.236 RESID 324 (S): CA 55.114 55.114 56.371 -1.258 RESID 324 (S): CB 64.522 64.522 65.043 -0.521 RESID 324 (S): H 7.099 7.099 8.127 -1.028 RESID 325 (P): HA 4.038 4.038 4.134 -0.096 RESID 325 (P): C 178.107 178.107 178.560 -0.453 RESID 325 (P): CA 66.275 66.275 65.695 0.580 RESID 325 (P): CB 31.873 31.873 31.890 -0.017 RESID 326 (S): N 111.480 111.480 113.838 -2.358 RESID 326 (S): HA 4.179 4.179 4.237 -0.058 RESID 326 (S): C 176.897 176.897 176.575 0.322 RESID 326 (S): CA 61.731 61.731 61.220 0.511 RESID 326 (S): CB 62.211 62.211 62.606 -0.395 RESID 326 (S): H 8.172 8.172 8.358 -0.186 RESID 327 (L): N 123.898 123.898 122.983 0.915 RESID 327 (L): HA 4.311 4.311 4.025 0.286 RESID 327 (L): C 180.292 180.292 178.825 1.467 RESID 327 (L): CA 57.921 57.921 57.543 0.378 RESID 327 (L): CB 42.694 42.694 41.662 1.032 RESID 327 (L): H 7.751 7.751 7.212 0.539 RESID 328 (I): N 119.411 119.411 119.911 -0.500 RESID 328 (I): HA 3.627 3.627 3.648 -0.021 RESID 328 (I): C 176.884 176.884 178.029 -1.145 RESID 328 (I): CA 65.153 65.153 66.084 -0.931 RESID 328 (I): CB 37.446 37.446 37.818 -0.372 RESID 328 (I): H 7.636 7.636 7.690 -0.054 RESID 329 (C): N 120.430 120.430 117.741 2.689 RESID 329 (C): HA 3.743 3.743 3.955 -0.212 RESID 329 (C): C 176.205 176.205 177.172 -0.967 RESID 329 (C): CA 63.564 63.564 63.212 0.353 RESID 329 (C): CB 26.285 26.285 26.256 0.029 RESID 329 (C): H 8.640 8.640 7.613 1.027 RESID 330 (Q): N 118.263 118.263 119.639 -1.376 RESID 330 (Q): HA 4.099 4.099 4.030 0.069 RESID 330 (Q): C 177.445 177.445 178.685 -1.240 RESID 330 (Q): CA 59.496 59.496 58.373 1.123 RESID 330 (Q): CB 28.469 28.469 27.658 0.811 RESID 330 (Q): H 8.213 8.213 8.083 0.130 RESID 331 (F): N 121.411 121.411 120.756 0.655 RESID 331 (F): HA 4.661 4.661 4.173 0.488 RESID 331 (F): C 177.475 177.475 177.607 -0.132 RESID 331 (F): CA 60.181 60.181 60.942 -0.761 RESID 331 (F): CB 39.561 39.561 38.919 0.642 RESID 331 (F): H 7.806 7.806 8.257 -0.451 RESID 332 (L): N 119.016 119.016 119.417 -0.401 RESID 332 (L): HA 3.508 3.508 3.663 -0.155 RESID 332 (L): C 178.495 178.495 179.082 -0.587 RESID 332 (L): CA 57.545 57.545 57.675 -0.130 RESID 332 (L): CB 40.880 40.880 41.568 -0.688 RESID 332 (L): H 8.436 8.436 8.080 0.356 RESID 333 (Q): N 116.210 116.210 116.786 -0.576 RESID 333 (Q): HA 4.590 4.590 4.130 0.460 RESID 333 (Q): C 178.499 178.499 178.508 -0.009 RESID 333 (Q): CA 58.875 58.875 58.672 0.203 RESID 333 (Q): CB 30.846 30.846 28.430 2.416 RESID 333 (Q): H 8.236 8.236 8.457 -0.221 RESID 334 (E): N 117.050 117.050 120.198 -3.148 RESID 334 (E): HA 4.116 4.116 4.135 -0.019 RESID 334 (E): C 177.407 177.407 178.310 -0.903 RESID 334 (E): CA 58.756 58.756 59.288 -0.531 RESID 334 (E): CB 30.518 30.518 29.781 0.737 RESID 334 (E): H 8.926 8.926 8.462 0.464 RESID 335 (E): N 114.950 114.950 116.265 -1.315 RESID 335 (E): HA 4.354 4.354 4.269 0.085 RESID 335 (E): C 176.873 176.873 178.411 -1.538 RESID 335 (E): CA 57.018 57.018 57.113 -0.095 RESID 335 (E): CB 29.537 29.537 30.219 -0.682 RESID 335 (E): H 8.054 8.054 7.869 0.185 RESID 336 (I): N 115.649 115.649 117.050 -1.401 RESID 336 (I): HA 3.895 3.895 3.944 -0.049 RESID 336 (I): C 175.873 175.873 175.929 -0.056 RESID 336 (I): CA 58.097 58.097 61.167 -3.071 RESID 336 (I): CB 35.077 35.077 37.385 -2.308 RESID 336 (I): H 6.749 6.749 7.549 -0.800 RESID 337 (H): N 111.685 111.685 113.973 -2.288 RESID 337 (H): HA 4.520 4.520 4.364 0.156 RESID 337 (H): C 174.787 174.787 174.312 0.475 RESID 337 (H): CA 56.387 56.387 56.104 0.283 RESID 337 (H): CB 24.947 24.947 27.126 -2.179 RESID 337 (H): H 6.652 6.652 7.694 -1.042 RESID 338 (I): N 118.069 118.069 119.175 -1.106 RESID 338 (I): HA 4.433 4.433 3.893 0.540 RESID 338 (I): C 175.031 175.031 175.184 -0.153 RESID 338 (I): CA 60.737 60.737 63.089 -2.352 RESID 338 (I): CB 38.861 38.861 38.385 0.476 RESID 338 (I): H 7.963 7.963 7.286 0.677 RESID 339 (N): N 123.991 123.991 122.224 1.767 RESID 339 (N): HA 4.691 4.691 4.806 -0.115 RESID 339 (N): C 176.381 176.381 175.197 1.184 RESID 339 (N): CA 53.296 53.296 51.799 1.497 RESID 339 (N): CB 40.570 40.570 39.662 0.908 RESID 339 (N): H 9.222 9.222 7.826 1.396 RESID 340 (E): N 125.549 125.549 117.271 8.278 RESID 340 (E): HA 3.792 3.792 3.930 -0.138 RESID 340 (E): C 177.988 177.988 177.271 0.717 RESID 340 (E): CA 59.807 59.807 59.345 0.462 RESID 340 (E): CB 29.143 29.143 29.272 -0.129 RESID 340 (E): H 8.971 8.971 8.823 0.148 RESID 341 (K): N 116.019 116.019 116.087 -0.068 RESID 341 (K): HA 4.117 4.117 4.288 -0.171 RESID 341 (K): C 177.283 177.283 177.584 -0.301 RESID 341 (K): CA 57.718 57.718 57.455 0.263 RESID 341 (K): CB 31.650 31.650 32.893 -1.243 RESID 341 (K): H 8.424 8.424 7.913 0.511 RESID 342 (D): N 117.576 117.576 119.876 -2.300 RESID 342 (D): HA 4.444 4.444 4.488 -0.044 RESID 342 (D): C 175.454 175.454 176.765 -1.311 RESID 342 (D): CA 56.002 56.002 57.110 -1.108 RESID 342 (D): CB 41.937 41.937 42.017 -0.080 RESID 342 (D): H 7.908 7.908 8.766 -0.858 RESID 343 (I): N 120.515 120.515 119.130 1.385 RESID 343 (I): HA 3.875 3.875 4.317 -0.442 RESID 343 (I): C 174.966 174.966 174.730 0.236 RESID 343 (I): CA 61.101 61.101 60.114 0.987 RESID 343 (I): CB 39.931 39.931 39.232 0.699 RESID 343 (I): H 7.480 7.480 7.410 0.070 RESID 344 (R): N 125.353 125.353 126.744 -1.391 RESID 344 (R): HA 4.291 4.291 4.236 0.055 RESID 344 (R): C 176.642 176.642 176.569 0.073 RESID 344 (R): CA 57.550 57.550 57.873 -0.323 RESID 344 (R): CB 30.848 30.848 31.482 -0.634 RESID 344 (R): H 9.063 9.063 9.012 0.051 RESID 345 (K): N 116.212 116.212 116.775 -0.563 RESID 345 (K): HA 4.417 4.417 4.512 -0.095 RESID 345 (K): C 173.004 173.004 174.043 -1.039 RESID 345 (K): CA 55.873 55.873 55.783 0.090 RESID 345 (K): CB 36.582 36.582 37.021 -0.439 RESID 345 (K): H 7.569 7.569 7.572 -0.003 RESID 346 (I): N 122.685 122.685 122.343 0.342 RESID 346 (I): HA 4.731 4.731 5.259 -0.528 RESID 346 (I): C 174.163 174.163 173.591 0.572 RESID 346 (I): CA 60.843 60.843 59.590 1.253 RESID 346 (I): CB 40.816 40.816 40.727 0.089 RESID 346 (I): H 8.229 8.229 8.362 -0.133 RESID 347 (L): N 126.095 126.095 128.183 -2.088 RESID 347 (L): HA 4.775 4.775 4.806 -0.031 RESID 347 (L): C 175.764 175.764 174.759 1.005 RESID 347 (L): CA 52.746 52.746 54.021 -1.275 RESID 347 (L): CB 45.364 45.364 46.570 -1.206 RESID 347 (L): H 9.279 9.279 8.935 0.344 RESID 348 (L): N 122.946 122.946 122.062 0.884 RESID 348 (L): HA 4.338 4.338 4.556 -0.218 RESID 348 (L): C 176.476 176.476 176.531 -0.055 RESID 348 (L): CA 55.221 55.221 54.141 1.080 RESID 348 (L): CB 41.496 41.496 42.746 -1.250 RESID 348 (L): H 8.925 8.925 9.388 -0.463 RESID 349 (V): N 123.378 123.378 126.030 -2.652 RESID 349 (V): HA 4.385 4.385 4.518 -0.133 RESID 349 (V): C 176.335 176.335 175.675 0.660 RESID 349 (V): CA 59.595 59.595 61.599 -2.004 RESID 349 (V): CB 31.100 31.100 30.076 1.024 RESID 349 (V): H 8.637 8.637 8.758 -0.121 RESID 350 (S): N 124.152 124.152 117.535 6.617 RESID 350 (S): HA 3.907 3.907 4.513 -0.606 RESID 350 (S): C 177.518 177.518 174.015 3.503 RESID 350 (S): CA 62.261 62.261 58.878 3.383 RESID 350 (S): CB 62.301 62.301 63.481 -1.181 RESID 350 (S): H 8.755 8.755 8.311 0.444 RESID 351 (D): N 119.224 119.224 119.683 -0.459 RESID 351 (D): HA 3.964 3.964 4.390 -0.426 RESID 351 (D): C 174.721 174.721 173.893 0.828 RESID 351 (D): CA 56.162 56.162 53.229 2.933 RESID 351 (D): CB 40.102 40.102 40.282 -0.180 RESID 351 (D): H 9.011 9.011 8.122 0.889 RESID 352 (F): N 110.179 110.179 114.966 -4.787 RESID 352 (F): HA 3.983 3.983 4.620 -0.637 RESID 352 (F): C 173.268 173.268 173.824 -0.556 RESID 352 (F): CA 56.221 56.221 55.812 0.409 RESID 352 (F): CB 39.789 39.789 37.703 2.086 RESID 352 (F): H 6.702 6.702 7.171 -0.469 RESID 353 (N): N 114.980 114.980 118.827 -3.847 RESID 353 (N): HA 4.665 4.665 4.359 0.306 RESID 353 (N): C 174.360 174.360 174.733 -0.373 RESID 353 (N): CA 54.158 54.158 54.203 -0.045 RESID 353 (N): CB 37.889 37.889 36.884 1.005 RESID 353 (N): H 7.708 7.708 8.541 -0.833 RESID 354 (G): N 102.117 102.117 103.897 -1.780 RESID 354 (G): C 173.093 173.093 171.807 1.286 RESID 354 (G): CA 45.413 45.413 44.032 1.381 RESID 354 (G): H 7.722 7.722 8.487 -0.765 RESID 355 (A): N 120.262 120.262 121.441 -1.179 RESID 355 (A): HA 5.055 5.055 5.037 0.018 RESID 355 (A): C 174.731 174.731 175.363 -0.632 RESID 355 (A): CA 51.429 51.429 50.867 0.562 RESID 355 (A): CB 22.924 22.924 21.748 1.176 RESID 355 (A): H 8.785 8.785 8.648 0.137 RESID 356 (I): N 121.244 121.244 126.857 -5.613 RESID 356 (I): HA 4.711 4.711 4.918 -0.207 RESID 356 (I): C 174.154 174.154 173.930 0.224 RESID 356 (I): CA 60.570 60.570 60.820 -0.250 RESID 356 (I): CB 41.943 41.943 39.806 2.137 RESID 356 (I): H 9.390 9.390 8.267 1.123 RESID 357 (I): N 127.255 127.255 129.666 -2.411 RESID 357 (I): HA 4.433 4.433 4.803 -0.370 RESID 357 (I): C 174.004 174.004 174.639 -0.635 RESID 357 (I): CA 59.826 59.826 60.241 -0.415 RESID 357 (I): CB 38.965 38.965 42.301 -3.336 RESID 357 (I): H 9.291 9.291 8.831 0.460 RESID 358 (I): N 124.623 124.623 127.238 -2.615 RESID 358 (I): HA 4.293 4.293 4.426 -0.133 RESID 358 (I): C 176.052 176.052 175.815 0.237 RESID 358 (I): CA 61.079 61.079 60.641 0.438 RESID 358 (I): CB 38.373 38.373 37.513 0.860 RESID 358 (I): H 8.681 8.681 8.574 0.107 RESID 359 (F): N 126.100 126.100 126.696 -0.596 RESID 359 (F): HA 5.130 5.130 4.281 0.849 RESID 359 (F): C 175.355 175.355 177.264 -1.909 RESID 359 (F): CA 58.156 58.156 62.599 -4.443 RESID 359 (F): CB 41.592 41.592 39.308 2.284 RESID 359 (F): H 9.086 9.086 8.721 0.365 RESID 360 (R): N 115.935 115.935 114.508 1.427 RESID 360 (R): HA 4.068 4.068 4.550 -0.482 RESID 360 (R): C 175.099 175.099 174.502 0.597 RESID 360 (R): CA 58.594 58.594 56.167 2.427 RESID 360 (R): CB 30.664 30.664 32.171 -1.507 RESID 360 (R): H 8.268 8.268 8.664 -0.396 RESID 361 (D): N 113.892 113.892 114.972 -1.080 RESID 361 (D): HA 4.880 4.880 4.666 0.214 RESID 361 (D): C 176.087 176.087 175.552 0.535 RESID 361 (D): CA 53.329 53.329 54.154 -0.825 RESID 361 (D): CB 44.131 44.131 43.232 0.899 RESID 361 (D): H 7.673 7.673 7.966 -0.293 RESID 362 (S): N 118.590 118.590 117.627 0.963 RESID 362 (S): HA 4.310 4.310 4.451 -0.141 RESID 362 (S): C 176.600 176.600 176.171 0.429 RESID 362 (S): CA 60.739 60.739 60.942 -0.203 RESID 362 (S): CB 62.872 62.872 63.294 -0.422 RESID 362 (S): H 9.103 9.103 8.808 0.295 RESID 363 (K): N 125.872 125.872 120.280 5.592 RESID 363 (K): HA 4.134 4.134 3.877 0.257 RESID 363 (K): C 179.386 179.386 178.993 0.393 RESID 363 (K): CA 59.283 59.283 59.124 0.159 RESID 363 (K): CB 31.491 31.491 31.939 -0.448 RESID 363 (K): H 8.332 8.332 8.007 0.325 RESID 364 (F): N 123.145 123.145 118.580 4.565 RESID 364 (F): HA 3.968 3.968 4.192 -0.224 RESID 364 (F): C 177.819 177.819 177.400 0.419 RESID 364 (F): CA 61.588 61.588 60.059 1.529 RESID 364 (F): CB 39.963 39.963 38.036 1.927 RESID 364 (F): H 8.482 8.482 7.283 1.199 RESID 365 (A): N 119.451 119.451 122.169 -2.718 RESID 365 (A): HA 3.396 3.396 3.772 -0.377 RESID 365 (A): C 178.100 178.100 179.487 -1.387 RESID 365 (A): CA 55.584 55.584 55.198 0.386 RESID 365 (A): CB 18.265 18.265 17.959 0.306 RESID 365 (A): H 7.835 7.835 8.444 -0.609 RESID 366 (A): N 117.626 117.626 120.002 -2.376 RESID 366 (A): HA 4.033 4.033 4.135 -0.102 RESID 366 (A): C 180.569 180.569 179.330 1.239 RESID 366 (A): CA 54.996 54.996 54.721 0.274 RESID 366 (A): CB 18.040 18.040 18.297 -0.257 RESID 366 (A): H 7.680 7.680 7.885 -0.205 RESID 367 (K): N 118.273 118.273 119.760 -1.487 RESID 367 (K): HA 3.998 3.998 4.049 -0.051 RESID 367 (K): C 178.964 178.964 178.638 0.326 RESID 367 (K): CA 58.803 58.803 59.135 -0.331 RESID 367 (K): CB 32.106 32.106 32.529 -0.423 RESID 367 (K): H 7.302 7.302 7.829 -0.527 RESID 368 (M): N 117.578 117.578 118.805 -1.227 RESID 368 (M): HA 4.273 4.273 4.273 -0.000 RESID 368 (M): C 178.167 178.167 178.036 0.131 RESID 368 (M): CA 55.734 55.734 56.492 -0.758 RESID 368 (M): CB 32.382 32.382 32.153 0.229 RESID 368 (M): H 7.785 7.785 8.113 -0.328 RESID 369 (L): N 120.984 120.984 123.170 -2.186 RESID 369 (L): HA 3.786 3.786 4.248 -0.462 RESID 369 (L): C 179.060 179.060 178.774 0.286 RESID 369 (L): CA 59.377 59.377 58.202 1.175 RESID 369 (L): CB 42.354 42.354 42.068 0.286 RESID 369 (L): H 8.197 8.197 7.897 0.300 RESID 370 (M): N 114.071 114.071 115.102 -1.031 RESID 370 (M): HA 4.277 4.277 4.270 0.007 RESID 370 (M): C 178.184 178.184 177.957 0.227 RESID 370 (M): CA 57.627 57.627 57.155 0.472 RESID 370 (M): CB 32.543 32.543 32.096 0.447 RESID 370 (M): H 7.018 7.018 8.046 -1.028 RESID 371 (I): N 118.056 118.056 117.216 0.840 RESID 371 (I): HA 3.885 3.885 4.019 -0.134 RESID 371 (I): C 177.491 177.491 177.563 -0.072 RESID 371 (I): CA 63.571 63.571 61.880 1.691 RESID 371 (I): CB 38.716 38.716 37.790 0.926 RESID 371 (I): H 7.615 7.615 7.868 -0.253 RESID 372 (L): N 116.858 116.858 118.743 -1.885 RESID 372 (L): HA 4.100 4.100 4.476 -0.376 RESID 372 (L): C 178.360 178.360 177.103 1.257 RESID 372 (L): CA 55.929 55.929 55.317 0.612 RESID 372 (L): CB 42.309 42.309 43.197 -0.888 RESID 372 (L): H 8.160 8.160 8.127 0.033 RESID 373 (N): N 117.015 117.015 117.631 -0.616 RESID 373 (N): HA 4.348 4.348 4.731 -0.383 RESID 373 (N): C 175.671 175.671 174.974 0.697 RESID 373 (N): CA 55.793 55.793 54.407 1.386 RESID 373 (N): CB 38.434 38.434 38.431 0.003 RESID 373 (N): H 7.058 7.058 7.922 -0.864 RESID 374 (G): N 116.878 116.878 111.240 5.638 RESID 374 (G): C 174.602 174.602 173.604 0.998 RESID 374 (G): CA 45.842 45.842 45.213 0.629 RESID 374 (G): H 9.053 9.053 8.352 0.701 RESID 375 (S): N 116.615 116.615 115.624 0.991 RESID 375 (S): HA 4.407 4.407 4.861 -0.454 RESID 375 (S): C 171.580 171.580 173.545 -1.965 RESID 375 (S): CA 59.280 59.280 57.010 2.270 RESID 375 (S): CB 64.303 64.303 64.600 -0.297 RESID 375 (S): H 7.666 7.666 8.147 -0.481 RESID 376 (Q): N 117.824 117.824 119.743 -1.919 RESID 376 (Q): HA 4.893 4.893 5.316 -0.423 RESID 376 (Q): C 175.033 175.033 174.959 0.074 RESID 376 (Q): CA 54.885 54.885 55.188 -0.304 RESID 376 (Q): CB 30.733 30.733 31.945 -1.212 RESID 376 (Q): H 8.381 8.381 8.423 -0.042 RESID 377 (F): N 124.095 124.095 123.834 0.261 RESID 377 (F): HA 4.472 4.472 4.861 -0.389 RESID 377 (F): C 174.760 174.760 174.828 -0.068 RESID 377 (F): CA 56.009 56.009 58.665 -2.656 RESID 377 (F): CB 41.519 41.519 42.968 -1.449 RESID 377 (F): H 8.974 8.974 9.070 -0.096 RESID 378 (Q): N 126.108 126.108 124.444 1.664 RESID 378 (Q): HA 3.505 3.505 3.925 -0.420 RESID 378 (Q): C 176.162 176.162 175.428 0.734 RESID 378 (Q): CA 56.570 56.570 57.005 -0.435 RESID 378 (Q): CB 26.070 26.070 27.393 -1.323 RESID 378 (Q): H 9.139 9.139 8.833 0.306 RESID 379 (G): N 103.132 103.132 102.703 0.429 RESID 379 (G): C 173.587 173.587 173.691 -0.104 RESID 379 (G): CA 45.382 45.382 45.066 0.316 RESID 379 (G): H 8.580 8.580 8.187 0.393 RESID 380 (K): N 119.783 119.783 119.014 0.769 RESID 380 (K): HA 4.697 4.697 4.681 0.016 RESID 380 (K): C 174.500 174.500 174.746 -0.246 RESID 380 (K): CA 54.019 54.019 54.087 -0.068 RESID 380 (K): CB 35.919 35.919 35.615 0.304 RESID 380 (K): H 7.457 7.457 7.645 -0.188 RESID 381 (V): N 121.517 121.517 120.310 1.207 RESID 381 (V): HA 4.294 4.294 4.976 -0.682 RESID 381 (V): C 176.729 176.729 175.351 1.378 RESID 381 (V): CA 63.176 63.176 61.692 1.484 RESID 381 (V): CB 32.073 32.073 33.387 -1.314 RESID 381 (V): H 8.256 8.256 8.408 -0.152 RESID 382 (I): N 124.746 124.746 123.028 1.718 RESID 382 (I): HA 4.533 4.533 4.793 -0.260 RESID 382 (I): C 173.501 173.501 173.888 -0.387 RESID 382 (I): CA 59.249 59.249 58.991 0.258 RESID 382 (I): CB 41.995 41.995 40.418 1.577 RESID 382 (I): H 8.788 8.788 8.478 0.310 RESID 383 (R): N 119.723 119.723 123.654 -3.931 RESID 383 (R): HA 4.608 4.608 4.892 -0.284 RESID 383 (R): C 173.979 173.979 174.143 -0.164 RESID 383 (R): CA 53.178 53.178 54.219 -1.041 RESID 383 (R): CB 31.724 31.724 33.199 -1.475 RESID 383 (R): H 8.500 8.500 8.544 -0.044 RESID 384 (S): N 110.386 110.386 113.826 -3.440 RESID 384 (S): HA 5.685 5.685 5.031 0.654 RESID 384 (S): C 174.791 174.791 172.874 1.917 RESID 384 (S): CA 54.419 54.419 56.678 -2.259 RESID 384 (S): CB 67.147 67.147 64.715 2.432 RESID 384 (S): H 7.700 7.700 8.561 -0.861 RESID 385 (G): N 106.738 106.738 108.152 -1.414 RESID 385 (G): C 171.619 171.619 172.317 -0.698 RESID 385 (G): CA 45.904 45.904 45.255 0.649 RESID 385 (G): H 8.360 8.360 8.519 -0.159 RESID 386 (T): N 111.493 111.493 113.154 -1.661 RESID 386 (T): HA 4.604 4.604 4.820 -0.216 RESID 386 (T): C 175.600 175.600 175.864 -0.264 RESID 386 (T): CA 60.901 60.901 60.709 0.192 RESID 386 (T): CB 71.709 71.709 71.450 0.259 RESID 386 (T): H 9.274 9.274 7.969 1.305 RESID 387 (I): N 121.293 121.293 117.876 3.417 RESID 387 (I): HA 3.881 3.881 3.764 0.117 RESID 387 (I): C 178.109 178.109 177.267 0.842 RESID 387 (I): CA 65.826 65.826 64.407 1.419 RESID 387 (I): CB 37.717 37.717 37.585 0.132 RESID 387 (I): H 9.339 9.339 8.135 1.204 RESID 388 (N): N 117.358 117.358 118.925 -1.567 RESID 388 (N): HA 4.224 4.224 4.320 -0.096 RESID 388 (N): C 178.040 178.040 176.817 1.223 RESID 388 (N): CA 56.205 56.205 56.639 -0.433 RESID 388 (N): CB 37.719 37.719 38.311 -0.592 RESID 388 (N): H 8.162 8.162 8.223 -0.061 RESID 389 (D): N 121.336 121.336 120.401 0.935 RESID 389 (D): HA 4.236 4.236 4.104 0.132 RESID 389 (D): C 177.813 177.813 177.655 0.158 RESID 389 (D): CA 57.639 57.639 56.384 1.255 RESID 389 (D): CB 40.497 40.497 40.503 -0.006 RESID 389 (D): H 7.865 7.865 8.282 -0.417 RESID 390 (M): N 122.932 122.932 116.796 6.136 RESID 390 (M): HA 4.499 4.499 4.157 0.342 RESID 390 (M): C 178.081 178.081 177.924 0.157 RESID 390 (M): CA 58.402 58.402 58.833 -0.431 RESID 390 (M): CB 32.263 32.263 32.627 -0.364 RESID 390 (M): H 7.874 7.874 7.456 0.418 RESID 391 (K): N 118.764 118.764 120.143 -1.379 RESID 391 (K): HA 3.484 3.484 4.302 -0.818 RESID 391 (K): C 178.102 178.102 179.456 -1.354 RESID 391 (K): CA 60.070 60.070 59.098 0.972 RESID 391 (K): CB 32.468 32.468 31.692 0.776 RESID 391 (K): H 7.994 7.994 8.060 -0.067 RESID 392 (R): N 118.974 118.974 120.165 -1.191 RESID 392 (R): HA 3.971 3.971 4.108 -0.137 RESID 392 (R): C 178.433 178.433 178.993 -0.560 RESID 392 (R): CA 59.485 59.485 58.727 0.758 RESID 392 (R): CB 30.282 30.282 29.711 0.571 RESID 392 (R): H 8.088 8.088 7.849 0.239 RESID 393 (Y): N 119.904 119.904 119.603 0.301 RESID 393 (Y): HA 4.017 4.017 4.018 -0.001 RESID 393 (Y): C 177.819 177.819 178.446 -0.627 RESID 393 (Y): CA 61.926 61.926 59.115 2.811 RESID 393 (Y): CB 39.373 39.373 36.866 2.507 RESID 393 (Y): H 8.058 8.058 7.599 0.459 RESID 394 (Y): N 119.418 119.418 120.390 -0.972 RESID 394 (Y): HA 4.167 4.167 4.238 -0.071 RESID 394 (Y): C 177.920 177.920 177.081 0.839 RESID 394 (Y): CA 61.764 61.764 60.477 1.287 RESID 394 (Y): CB 39.162 39.162 38.264 0.897 RESID 394 (Y): H 7.846 7.846 8.735 -0.889 RESID 395 (N): N 117.373 117.373 117.897 -0.524 RESID 395 (N): HA 4.414 4.414 3.959 0.455 RESID 395 (N): C 176.906 176.906 177.223 -0.317 RESID 395 (N): CA 55.691 55.691 56.669 -0.978 RESID 395 (N): CB 38.472 38.472 38.100 0.372 RESID 395 (N): H 8.499 8.499 8.124 0.375 RESID 396 (N): N 118.101 118.101 117.887 0.214 RESID 396 (N): HA 4.531 4.531 4.505 0.026 RESID 396 (N): C 176.450 176.450 177.554 -1.104 RESID 396 (N): CA 54.775 54.775 55.559 -0.784 RESID 396 (N): CB 38.543 38.543 38.495 0.048 RESID 396 (N): H 8.081 8.081 8.100 -0.019 RESID 397 (Q): N 118.903 118.903 118.597 0.306 RESID 397 (Q): HA 3.977 3.977 4.221 -0.244 RESID 397 (Q): C 176.907 176.907 178.086 -1.179 RESID 397 (Q): CA 56.815 56.815 57.913 -1.098 RESID 397 (Q): CB 28.610 28.610 28.892 -0.282 RESID 397 (Q): H 7.772 7.772 7.867 -0.095 RESID 398 (Q): N 118.101 118.101 117.824 0.277 RESID 398 (Q): HA 3.920 3.920 4.046 -0.126 RESID 398 (Q): C 176.321 176.321 176.771 -0.450 RESID 398 (Q): CA 56.554 56.554 57.794 -1.240 RESID 398 (Q): CB 28.650 28.650 29.299 -0.649 RESID 398 (Q): H 7.854 7.854 8.006 -0.152 N HA C CA CB H RESID 294 (E): -1.243 0.209 -1.396 -1.797 0.049 -0.429 RESID 295 (R): 3.794 0.124 -0.998 -1.624 0.252 -0.245 RESID 296 (N): 0.119 0.084 -0.387 -1.143 -0.196 0.341 RESID 297 (E): 2.495 0.163 -0.964 -0.148 0.030 0.159 RESID 298 (V): -1.296 -0.198 -0.566 1.311 0.374 -0.574 RESID 299 (K): -2.398 -0.224 0.900 0.198 0.044 0.047 RESID 300 (R): -0.354 -0.156 0.886 0.545 0.413 -0.467 RESID 301 (L): 1.440 -0.346 0.323 1.306 -0.209 0.263 RESID 302 (L): -2.337 -0.074 -1.069 0.034 -0.669 0.626 RESID 303 (A): -0.339 0.162 -0.154 -0.689 -0.213 -0.568 RESID 304 (S): -0.398 -0.002 0.756 0.357 0.225 -0.470 RESID 305 (R): -1.362 0.271 -0.705 -1.886 -0.159 0.309 RESID 306 (N): -0.263 0.082 -1.022 -0.858 0.335 0.297 RESID 307 (S): 1.002 -0.161 0.382 0.998 -0.316 -0.110 RESID 308 (K): -1.052 0.015 0.868 -0.091 -0.668 -0.264 RESID 309 (E): -0.891 -0.017 -0.308 -1.071 0.190 -0.222 RESID 310 (L): 0.616 -0.001 1.067 -0.499 0.120 0.206 RESID 311 (E): -2.476 0.173 -2.011 -0.268 -0.079 0.090 RESID 312 (T): -11.303 0.011 -4.036 -3.994 0.587 -0.576 RESID 313 (L): 2.470 0.949 -0.437 -1.131 2.292 -0.226 RESID 314 (I): 2.948 0.117 -0.253 0.029 0.723 0.691 RESID 315 (C): -2.026 0.966 -0.177 -0.952 3.282 0.129 RESID 316 (L): -6.787 0.588 0.257 -2.022 2.692 -0.411 RESID 317 (F): -9.422 -1.285 ----- 1.430 -3.111 -1.024 RESID 318 (P): ----- 0.681 0.149 -0.615 3.339 ----- RESID 319 (L): 3.380 0.173 1.159 -0.824 0.715 1.065 RESID 320 (S): 0.978 0.028 -0.290 0.252 0.349 0.344 RESID 321 (D): 1.859 -0.084 0.226 0.132 -0.951 -0.000 RESID 322 (K): -1.715 -0.117 1.648 -0.063 -1.167 -0.083 RESID 323 (V): 2.872 -0.349 -2.404 2.797 -0.455 -0.163 RESID 324 (S): 2.806 0.236 ----- -1.258 -0.521 -1.028 RESID 325 (P): ----- -0.096 -0.453 0.580 -0.017 ----- RESID 326 (S): -2.358 -0.058 0.322 0.511 -0.395 -0.186 RESID 327 (L): 0.915 0.286 1.467 0.378 1.032 0.539 RESID 328 (I): -0.500 -0.021 -1.145 -0.931 -0.372 -0.054 RESID 329 (C): 2.689 -0.212 -0.967 0.353 0.029 1.027 RESID 330 (Q): -1.376 0.069 -1.240 1.123 0.811 0.130 RESID 331 (F): 0.655 0.488 -0.132 -0.761 0.642 -0.451 RESID 332 (L): -0.401 -0.155 -0.587 -0.130 -0.688 0.356 RESID 333 (Q): -0.576 0.460 -0.009 0.203 2.416 -0.221 RESID 334 (E): -3.148 -0.019 -0.903 -0.531 0.737 0.464 RESID 335 (E): -1.315 0.085 -1.538 -0.095 -0.682 0.185 RESID 336 (I): -1.401 -0.049 -0.056 -3.071 -2.308 -0.800 RESID 337 (H): -2.288 0.156 0.475 0.283 -2.179 -1.042 RESID 338 (I): -1.106 0.540 -0.153 -2.352 0.476 0.677 RESID 339 (N): 1.767 -0.115 1.184 1.497 0.908 1.396 RESID 340 (E): 8.278 -0.138 0.717 0.462 -0.129 0.148 RESID 341 (K): -0.068 -0.171 -0.301 0.263 -1.243 0.511 RESID 342 (D): -2.300 -0.044 -1.311 -1.108 -0.080 -0.858 RESID 343 (I): 1.385 -0.442 0.236 0.987 0.699 0.070 RESID 344 (R): -1.391 0.055 0.073 -0.323 -0.634 0.051 RESID 345 (K): -0.563 -0.095 -1.039 0.090 -0.439 -0.003 RESID 346 (I): 0.342 -0.528 0.572 1.253 0.089 -0.133 RESID 347 (L): -2.088 -0.031 1.005 -1.275 -1.206 0.344 RESID 348 (L): 0.884 -0.218 -0.055 1.080 -1.250 -0.463 RESID 349 (V): -2.652 -0.133 0.660 -2.004 1.024 -0.121 RESID 350 (S): 6.617 -0.606 3.503 3.383 -1.181 0.444 RESID 351 (D): -0.459 -0.426 0.828 2.933 -0.180 0.889 RESID 352 (F): -4.787 -0.637 -0.556 0.409 2.086 -0.469 RESID 353 (N): -3.847 0.306 -0.373 -0.045 1.005 -0.833 RESID 354 (G): -1.780 ----- 1.286 1.381 ----- -0.765 RESID 355 (A): -1.179 0.018 -0.632 0.562 1.176 0.137 RESID 356 (I): -5.613 -0.207 0.224 -0.250 2.137 1.123 RESID 357 (I): -2.411 -0.370 -0.635 -0.415 -3.336 0.460 RESID 358 (I): -2.615 -0.133 0.237 0.438 0.860 0.107 RESID 359 (F): -0.596 0.849 -1.909 -4.443 2.284 0.365 RESID 360 (R): 1.427 -0.482 0.597 2.427 -1.507 -0.396 RESID 361 (D): -1.080 0.214 0.535 -0.825 0.899 -0.293 RESID 362 (S): 0.963 -0.141 0.429 -0.203 -0.422 0.295 RESID 363 (K): 5.592 0.257 0.393 0.159 -0.448 0.325 RESID 364 (F): 4.565 -0.224 0.419 1.529 1.927 1.199 RESID 365 (A): -2.718 -0.377 -1.387 0.386 0.306 -0.609 RESID 366 (A): -2.376 -0.102 1.239 0.274 -0.257 -0.205 RESID 367 (K): -1.487 -0.051 0.326 -0.331 -0.423 -0.527 RESID 368 (M): -1.227 -0.000 0.131 -0.758 0.229 -0.328 RESID 369 (L): -2.186 -0.462 0.286 1.175 0.286 0.300 RESID 370 (M): -1.031 0.007 0.227 0.472 0.447 -1.028 RESID 371 (I): 0.840 -0.134 -0.072 1.691 0.926 -0.253 RESID 372 (L): -1.885 -0.376 1.257 0.612 -0.888 0.033 RESID 373 (N): -0.616 -0.383 0.697 1.386 0.003 -0.864 RESID 374 (G): 5.638 ----- 0.998 0.629 ----- 0.701 RESID 375 (S): 0.991 -0.454 -1.965 2.270 -0.297 -0.481 RESID 376 (Q): -1.919 -0.423 0.074 -0.304 -1.212 -0.042 RESID 377 (F): 0.261 -0.389 -0.068 -2.656 -1.449 -0.096 RESID 378 (Q): 1.664 -0.420 0.734 -0.435 -1.323 0.306 RESID 379 (G): 0.429 ----- -0.104 0.316 ----- 0.393 RESID 380 (K): 0.769 0.016 -0.246 -0.068 0.304 -0.188 RESID 381 (V): 1.207 -0.682 1.378 1.484 -1.314 -0.152 RESID 382 (I): 1.718 -0.260 -0.387 0.258 1.577 0.310 RESID 383 (R): -3.931 -0.284 -0.164 -1.041 -1.475 -0.044 RESID 384 (S): -3.440 0.654 1.917 -2.259 2.432 -0.861 RESID 385 (G): -1.414 ----- -0.698 0.649 ----- -0.159 RESID 386 (T): -1.661 -0.216 -0.264 0.192 0.259 1.305 RESID 387 (I): 3.417 0.117 0.842 1.419 0.132 1.204 RESID 388 (N): -1.567 -0.096 1.223 -0.433 -0.592 -0.061 RESID 389 (D): 0.935 0.132 0.158 1.255 -0.006 -0.417 RESID 390 (M): 6.136 0.342 0.157 -0.431 -0.364 0.418 RESID 391 (K): -1.379 -0.818 -1.354 0.972 0.776 -0.067 RESID 392 (R): -1.191 -0.137 -0.560 0.758 0.571 0.239 RESID 393 (Y): 0.301 -0.001 -0.627 2.811 2.507 0.459 RESID 394 (Y): -0.972 -0.071 0.839 1.287 0.897 -0.889 RESID 395 (N): -0.524 0.455 -0.317 -0.978 0.372 0.375 RESID 396 (N): 0.214 0.026 -1.104 -0.784 0.048 -0.019 RESID 397 (Q): 0.306 -0.244 -1.179 -1.098 -0.282 -0.095 RESID 398 (Q): 0.277 -0.126 -0.450 -1.240 -0.649 -0.152 DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 104 Average Difference: 0.339 +/- 2.848 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 110 Average Difference: 0.047 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 104 Average Difference: 0.052 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.328 ppm Count: 106 Average Difference: -0.005 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 102 Average Difference: -0.088 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 104 Average Difference: -0.013 +/- 0.546 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 116.008 9.074 RESID 293 (L): HA 4.292 4.292 4.857 -0.565 RESID 293 (L): C 177.442 177.442 177.709 -0.267 RESID 293 (L): CA 55.523 55.523 55.156 0.367 RESID 293 (L): CB 42.516 42.516 41.815 0.701 RESID 293 (L): H 8.321 8.321 8.406 -0.085 RESID 294 (E): N 122.906 122.906 121.939 0.967 RESID 294 (E): HA 4.069 4.069 4.065 0.004 RESID 294 (E): C 177.158 177.158 178.512 -1.354 RESID 294 (E): CA 58.307 58.307 59.135 -0.828 RESID 294 (E): CB 29.676 29.676 29.164 0.512 RESID 294 (E): H 8.521 8.521 9.115 -0.594 RESID 295 (R): N 120.270 120.270 118.413 1.857 RESID 295 (R): HA 4.131 4.131 4.049 0.082 RESID 295 (R): C 177.768 177.768 178.784 -1.016 RESID 295 (R): CA 58.082 58.082 59.590 -1.508 RESID 295 (R): CB 30.192 30.192 29.897 0.295 RESID 295 (R): H 8.327 8.327 8.630 -0.303 RESID 296 (N): N 118.639 118.639 118.356 0.283 RESID 296 (N): HA 4.554 4.554 4.569 -0.015 RESID 296 (N): C 176.830 176.830 177.479 -0.649 RESID 296 (N): CA 54.901 54.901 56.249 -1.348 RESID 296 (N): CB 38.115 38.115 38.061 0.054 RESID 296 (N): H 8.257 8.257 7.966 0.291 RESID 297 (E): N 123.935 123.935 119.810 4.125 RESID 297 (E): HA 4.266 4.266 4.100 0.166 RESID 297 (E): C 178.102 178.102 178.630 -0.528 RESID 297 (E): CA 58.897 58.897 59.516 -0.619 RESID 297 (E): CB 29.814 29.814 29.524 0.290 RESID 297 (E): H 8.185 8.185 7.704 0.481 RESID 298 (V): N 118.916 118.916 120.610 -1.694 RESID 298 (V): HA 3.399 3.399 3.664 -0.265 RESID 298 (V): C 177.131 177.131 177.769 -0.638 RESID 298 (V): CA 67.619 67.619 67.001 0.618 RESID 298 (V): CB 32.041 32.041 31.177 0.864 RESID 298 (V): H 8.095 8.095 8.745 -0.650 RESID 299 (K): N 117.791 117.791 119.909 -2.118 RESID 299 (K): HA 3.804 3.804 4.037 -0.233 RESID 299 (K): C 179.259 179.259 178.704 0.555 RESID 299 (K): CA 59.806 59.806 59.495 0.311 RESID 299 (K): CB 32.290 32.290 32.212 0.078 RESID 299 (K): H 7.771 7.771 7.852 -0.081 RESID 300 (R): N 119.032 119.032 119.440 -0.408 RESID 300 (R): HA 3.934 3.934 4.100 -0.166 RESID 300 (R): C 179.680 179.680 179.010 0.670 RESID 300 (R): CA 59.444 59.444 59.387 0.057 RESID 300 (R): CB 30.190 30.190 30.179 0.011 RESID 300 (R): H 7.834 7.834 8.119 -0.285 RESID 301 (L): N 120.881 120.881 118.695 2.186 RESID 301 (L): HA 3.890 3.890 4.104 -0.214 RESID 301 (L): C 178.937 178.937 177.728 1.209 RESID 301 (L): CA 58.067 58.067 56.764 1.303 RESID 301 (L): CB 42.051 42.051 42.129 -0.078 RESID 301 (L): H 8.147 8.147 8.026 0.121 RESID 302 (L): N 116.294 116.294 118.595 -2.301 RESID 302 (L): HA 3.874 3.874 4.172 -0.298 RESID 302 (L): C 177.360 177.360 178.354 -0.994 RESID 302 (L): CA 57.498 57.498 56.817 0.681 RESID 302 (L): CB 41.506 41.506 42.175 -0.669 RESID 302 (L): H 8.331 8.331 7.729 0.602 RESID 303 (A): N 117.998 117.998 119.056 -1.058 RESID 303 (A): HA 4.480 4.480 4.372 0.108 RESID 303 (A): C 177.554 177.554 177.839 -0.285 RESID 303 (A): CA 51.290 51.290 52.458 -1.168 RESID 303 (A): CB 19.810 19.810 19.682 0.128 RESID 303 (A): H 7.109 7.109 7.689 -0.580 RESID 304 (S): N 114.833 114.833 114.625 0.208 RESID 304 (S): HA 4.175 4.175 4.269 -0.094 RESID 304 (S): C 175.762 175.762 174.842 0.920 RESID 304 (S): CA 59.344 59.344 59.740 -0.396 RESID 304 (S): CB 63.704 63.704 63.713 -0.009 RESID 304 (S): H 7.265 7.265 7.769 -0.504 RESID 305 (R): N 125.370 125.370 124.959 0.411 RESID 305 (R): HA 4.555 4.555 4.267 0.288 RESID 305 (R): C 175.442 175.442 176.197 -0.755 RESID 305 (R): CA 54.847 54.847 56.589 -1.742 RESID 305 (R): CB 30.415 30.415 30.683 -0.268 RESID 305 (R): H 8.872 8.872 8.379 0.493 RESID 306 (N): N 120.536 120.536 118.367 2.169 RESID 306 (N): HA 4.774 4.774 4.639 0.135 RESID 306 (N): C 175.146 175.146 175.668 -0.522 RESID 306 (N): CA 52.434 52.434 53.136 -0.702 RESID 306 (N): CB 38.294 38.294 38.253 0.041 RESID 306 (N): H 8.367 8.367 8.034 0.333 RESID 307 (S): N 121.694 121.694 122.218 -0.524 RESID 307 (S): HA 4.090 4.090 4.344 -0.254 RESID 307 (S): C 175.970 175.970 175.351 0.619 RESID 307 (S): CA 61.484 61.484 59.975 1.509 RESID 307 (S): CB 62.850 62.850 62.961 -0.111 RESID 307 (S): H 8.656 8.656 8.657 -0.001 RESID 308 (K): N 120.961 120.961 122.415 -1.454 RESID 308 (K): HA 4.115 4.115 4.427 -0.312 RESID 308 (K): C 178.999 178.999 178.100 0.899 RESID 308 (K): CA 58.606 58.606 58.856 -0.250 RESID 308 (K): CB 31.614 31.614 32.419 -0.805 RESID 308 (K): H 8.060 8.060 7.855 0.205 RESID 309 (E): N 118.377 118.377 120.176 -1.799 RESID 309 (E): HA 4.198 4.198 4.220 -0.022 RESID 309 (E): C 178.136 178.136 178.415 -0.279 RESID 309 (E): CA 57.939 57.939 58.921 -0.982 RESID 309 (E): CB 30.115 30.115 29.720 0.395 RESID 309 (E): H 7.520 7.520 7.551 -0.031 RESID 310 (L): N 118.101 118.101 117.311 0.790 RESID 310 (L): HA 4.168 4.168 4.219 -0.051 RESID 310 (L): C 179.112 179.112 178.095 1.017 RESID 310 (L): CA 56.583 56.583 56.628 -0.045 RESID 310 (L): CB 41.611 41.611 41.176 0.435 RESID 310 (L): H 7.741 7.741 7.456 0.285 RESID 311 (E): N 116.130 116.130 119.204 -3.074 RESID 311 (E): HA 4.342 4.342 4.138 0.204 RESID 311 (E): C 176.928 176.928 178.954 -2.026 RESID 311 (E): CA 58.216 58.216 58.424 -0.208 RESID 311 (E): CB 29.608 29.608 29.711 -0.103 RESID 311 (E): H 7.747 7.747 7.874 -0.127 RESID 312 (T): N 106.131 106.131 117.344 -11.213 RESID 312 (T): HA 4.182 4.182 4.216 -0.034 RESID 312 (T): C 172.032 172.032 176.206 -4.174 RESID 312 (T): CA 61.539 61.539 65.445 -3.905 RESID 312 (T): CB 69.426 69.426 68.957 0.469 RESID 312 (T): H 7.446 7.446 7.903 -0.457 RESID 313 (L): N 120.178 120.178 118.101 2.077 RESID 313 (L): HA 5.869 5.869 4.880 0.990 RESID 313 (L): C 175.604 175.604 175.171 0.433 RESID 313 (L): CA 52.838 52.838 54.101 -1.263 RESID 313 (L): CB 46.851 46.851 44.842 2.009 RESID 313 (L): H 7.538 7.538 8.214 -0.676 RESID 314 (I): N 113.990 113.990 110.607 3.383 RESID 314 (I): HA 4.717 4.717 4.588 0.129 RESID 314 (I): C 173.530 173.530 173.427 0.103 RESID 314 (I): CA 59.368 59.368 59.419 -0.051 RESID 314 (I): CB 42.319 42.319 41.202 1.117 RESID 314 (I): H 8.904 8.904 8.343 0.561 RESID 315 (C): N 117.755 117.755 119.848 -2.093 RESID 315 (C): HA 5.914 5.914 5.332 0.582 RESID 315 (C): C 174.153 174.153 173.541 0.612 RESID 315 (C): CA 57.187 57.187 56.540 0.647 RESID 315 (C): CB 31.754 31.754 30.302 1.452 RESID 315 (C): H 9.021 9.021 8.950 0.071 RESID 316 (L): N 119.952 119.952 128.417 -8.465 RESID 316 (L): HA 5.363 5.363 4.536 0.827 RESID 316 (L): C 176.015 176.015 175.424 0.591 RESID 316 (L): CA 53.072 53.072 55.233 -2.161 RESID 316 (L): CB 45.891 45.891 43.052 2.839 RESID 316 (L): H 8.778 8.778 9.137 -0.359 RESID 317 (F): N 116.116 116.116 124.953 -8.837 RESID 317 (F): HA 4.158 4.158 5.355 -1.197 RESID 317 (F): CA 55.594 55.594 54.621 0.973 RESID 317 (F): CB 37.765 37.765 40.643 -2.878 RESID 317 (F): H 7.827 7.827 8.933 -1.106 RESID 318 (P): HA 5.322 5.322 4.766 0.556 RESID 318 (P): C 175.163 175.163 175.213 -0.050 RESID 318 (P): CA 61.657 61.657 62.451 -0.794 RESID 318 (P): CB 34.356 34.356 32.194 2.162 RESID 319 (L): N 120.206 120.206 120.148 0.058 RESID 319 (L): HA 4.674 4.674 4.581 0.093 RESID 319 (L): C 176.806 176.806 176.562 0.244 RESID 319 (L): CA 52.817 52.817 53.972 -1.155 RESID 319 (L): CB 45.029 45.029 40.605 4.424 RESID 319 (L): H 8.365 8.365 7.625 0.740 RESID 320 (S): N 117.220 117.220 118.879 -1.659 RESID 320 (S): HA 4.475 4.475 4.328 0.147 RESID 320 (S): C 174.677 174.677 175.830 -1.153 RESID 320 (S): CA 57.768 57.768 59.046 -1.278 RESID 320 (S): CB 64.118 64.118 63.850 0.268 RESID 320 (S): H 8.652 8.652 7.901 0.751 RESID 321 (D): N 121.514 121.514 119.988 1.526 RESID 321 (D): HA 4.471 4.471 4.626 -0.155 RESID 321 (D): C 176.811 176.811 176.429 0.382 RESID 321 (D): CA 55.388 55.388 55.776 -0.388 RESID 321 (D): CB 40.060 40.060 40.973 -0.913 RESID 321 (D): H 8.587 8.587 8.667 -0.080 RESID 322 (K): N 117.990 117.990 118.808 -0.818 RESID 322 (K): HA 4.331 4.331 4.471 -0.140 RESID 322 (K): C 176.804 176.804 175.479 1.325 RESID 322 (K): CA 55.545 55.545 55.620 -0.075 RESID 322 (K): CB 31.942 31.942 32.900 -0.958 RESID 322 (K): H 8.053 8.053 7.939 0.114 RESID 323 (V): N 119.570 119.570 114.404 5.166 RESID 323 (V): HA 3.922 3.922 4.392 -0.470 RESID 323 (V): C 173.362 173.362 175.227 -1.865 RESID 323 (V): CA 63.294 63.294 60.336 2.958 RESID 323 (V): CB 32.410 32.410 33.949 -1.539 RESID 323 (V): H 7.333 7.333 7.482 -0.149 RESID 324 (S): N 118.908 118.908 115.097 3.811 RESID 324 (S): HA 5.104 5.104 4.893 0.211 RESID 324 (S): CA 55.114 55.114 55.506 -0.392 RESID 324 (S): CB 64.522 64.522 65.169 -0.647 RESID 324 (S): H 7.099 7.099 8.159 -1.060 RESID 325 (P): HA 4.038 4.038 4.163 -0.125 RESID 325 (P): C 178.107 178.107 178.467 -0.360 RESID 325 (P): CA 66.275 66.275 65.442 0.833 RESID 325 (P): CB 31.873 31.873 31.867 0.006 RESID 326 (S): N 111.480 111.480 114.918 -3.438 RESID 326 (S): HA 4.179 4.179 4.255 -0.076 RESID 326 (S): C 176.897 176.897 176.832 0.065 RESID 326 (S): CA 61.731 61.731 60.903 0.828 RESID 326 (S): CB 62.211 62.211 62.468 -0.257 RESID 326 (S): H 8.172 8.172 8.321 -0.149 RESID 327 (L): N 123.898 123.898 121.371 2.527 RESID 327 (L): HA 4.311 4.311 4.115 0.196 RESID 327 (L): C 180.292 180.292 178.829 1.463 RESID 327 (L): CA 57.921 57.921 57.559 0.362 RESID 327 (L): CB 42.694 42.694 41.461 1.233 RESID 327 (L): H 7.751 7.751 8.292 -0.541 RESID 328 (I): N 119.411 119.411 120.181 -0.770 RESID 328 (I): HA 3.627 3.627 3.871 -0.244 RESID 328 (I): C 176.884 176.884 177.929 -1.045 RESID 328 (I): CA 65.153 65.153 65.027 0.126 RESID 328 (I): CB 37.446 37.446 38.209 -0.763 RESID 328 (I): H 7.636 7.636 7.604 0.032 RESID 329 (C): N 120.430 120.430 117.807 2.623 RESID 329 (C): HA 3.743 3.743 3.956 -0.213 RESID 329 (C): C 176.205 176.205 177.045 -0.840 RESID 329 (C): CA 63.564 63.564 63.248 0.316 RESID 329 (C): CB 26.285 26.285 27.340 -1.055 RESID 329 (C): H 8.640 8.640 7.545 1.095 RESID 330 (Q): N 118.263 118.263 119.467 -1.204 RESID 330 (Q): HA 4.099 4.099 3.998 0.101 RESID 330 (Q): C 177.445 177.445 178.470 -1.025 RESID 330 (Q): CA 59.496 59.496 58.574 0.922 RESID 330 (Q): CB 28.469 28.469 27.993 0.476 RESID 330 (Q): H 8.213 8.213 8.104 0.109 RESID 331 (F): N 121.411 121.411 120.496 0.915 RESID 331 (F): HA 4.661 4.661 4.207 0.454 RESID 331 (F): C 177.475 177.475 177.418 0.057 RESID 331 (F): CA 60.181 60.181 60.921 -0.740 RESID 331 (F): CB 39.561 39.561 38.872 0.689 RESID 331 (F): H 7.806 7.806 8.111 -0.305 RESID 332 (L): N 119.016 119.016 119.657 -0.641 RESID 332 (L): HA 3.508 3.508 3.429 0.079 RESID 332 (L): C 178.495 178.495 179.047 -0.552 RESID 332 (L): CA 57.545 57.545 57.726 -0.181 RESID 332 (L): CB 40.880 40.880 41.498 -0.618 RESID 332 (L): H 8.436 8.436 7.764 0.672 RESID 333 (Q): N 116.210 116.210 116.913 -0.703 RESID 333 (Q): HA 4.590 4.590 4.103 0.487 RESID 333 (Q): C 178.499 178.499 178.892 -0.393 RESID 333 (Q): CA 58.875 58.875 58.587 0.288 RESID 333 (Q): CB 30.846 30.846 28.396 2.450 RESID 333 (Q): H 8.236 8.236 8.447 -0.211 RESID 334 (E): N 117.050 117.050 119.953 -2.903 RESID 334 (E): HA 4.116 4.116 4.163 -0.047 RESID 334 (E): C 177.407 177.407 178.157 -0.750 RESID 334 (E): CA 58.756 58.756 59.068 -0.312 RESID 334 (E): CB 30.518 30.518 29.691 0.827 RESID 334 (E): H 8.926 8.926 8.358 0.568 RESID 335 (E): N 114.950 114.950 117.149 -2.199 RESID 335 (E): HA 4.354 4.354 4.288 0.066 RESID 335 (E): C 176.873 176.873 178.434 -1.561 RESID 335 (E): CA 57.018 57.018 57.017 0.001 RESID 335 (E): CB 29.537 29.537 30.841 -1.304 RESID 335 (E): H 8.054 8.054 7.856 0.198 RESID 336 (I): N 115.649 115.649 117.140 -1.491 RESID 336 (I): HA 3.895 3.895 4.086 -0.191 RESID 336 (I): C 175.873 175.873 175.914 -0.041 RESID 336 (I): CA 58.097 58.097 60.178 -2.081 RESID 336 (I): CB 35.077 35.077 36.971 -1.894 RESID 336 (I): H 6.749 6.749 7.389 -0.640 RESID 337 (H): N 111.685 111.685 116.315 -4.630 RESID 337 (H): HA 4.520 4.520 4.362 0.158 RESID 337 (H): C 174.787 174.787 174.005 0.782 RESID 337 (H): CA 56.387 56.387 56.911 -0.524 RESID 337 (H): CB 24.947 24.947 27.625 -2.679 RESID 337 (H): H 6.652 6.652 7.704 -1.052 RESID 338 (I): N 118.069 118.069 119.565 -1.496 RESID 338 (I): HA 4.433 4.433 3.854 0.579 RESID 338 (I): C 175.031 175.031 175.260 -0.229 RESID 338 (I): CA 60.737 60.737 62.885 -2.148 RESID 338 (I): CB 38.861 38.861 38.008 0.853 RESID 338 (I): H 7.963 7.963 7.271 0.692 RESID 339 (N): N 123.991 123.991 122.585 1.406 RESID 339 (N): HA 4.691 4.691 4.890 -0.199 RESID 339 (N): C 176.381 176.381 175.028 1.353 RESID 339 (N): CA 53.296 53.296 51.773 1.523 RESID 339 (N): CB 40.570 40.570 41.360 -0.790 RESID 339 (N): H 9.222 9.222 8.192 1.030 RESID 340 (E): N 125.549 125.549 121.228 4.321 RESID 340 (E): HA 3.792 3.792 3.940 -0.148 RESID 340 (E): C 177.988 177.988 176.649 1.339 RESID 340 (E): CA 59.807 59.807 59.191 0.616 RESID 340 (E): CB 29.143 29.143 29.302 -0.159 RESID 340 (E): H 8.971 8.971 8.890 0.081 RESID 341 (K): N 116.019 116.019 114.114 1.905 RESID 341 (K): HA 4.117 4.117 4.312 -0.195 RESID 341 (K): C 177.283 177.283 175.682 1.601 RESID 341 (K): CA 57.718 57.718 55.963 1.755 RESID 341 (K): CB 31.650 31.650 31.531 0.119 RESID 341 (K): H 8.424 8.424 7.869 0.555 RESID 342 (D): N 117.576 117.576 118.083 -0.507 RESID 342 (D): HA 4.444 4.444 4.807 -0.363 RESID 342 (D): C 175.454 175.454 174.688 0.766 RESID 342 (D): CA 56.002 56.002 55.402 0.600 RESID 342 (D): CB 41.937 41.937 44.204 -2.267 RESID 342 (D): H 7.908 7.908 7.672 0.236 RESID 343 (I): N 120.515 120.515 119.412 1.103 RESID 343 (I): HA 3.875 3.875 4.404 -0.529 RESID 343 (I): C 174.966 174.966 174.928 0.038 RESID 343 (I): CA 61.101 61.101 60.182 0.919 RESID 343 (I): CB 39.931 39.931 39.901 0.030 RESID 343 (I): H 7.480 7.480 7.685 -0.205 RESID 344 (R): N 125.353 125.353 124.979 0.374 RESID 344 (R): HA 4.291 4.291 4.350 -0.059 RESID 344 (R): C 176.642 176.642 176.115 0.527 RESID 344 (R): CA 57.550 57.550 56.798 0.752 RESID 344 (R): CB 30.848 30.848 31.611 -0.763 RESID 344 (R): H 9.063 9.063 8.413 0.650 RESID 345 (K): N 116.212 116.212 117.652 -1.440 RESID 345 (K): HA 4.417 4.417 4.305 0.112 RESID 345 (K): C 173.004 173.004 173.794 -0.790 RESID 345 (K): CA 55.873 55.873 56.249 -0.376 RESID 345 (K): CB 36.582 36.582 35.154 1.428 RESID 345 (K): H 7.569 7.569 7.616 -0.047 RESID 346 (I): N 122.685 122.685 125.066 -2.381 RESID 346 (I): HA 4.731 4.731 5.337 -0.606 RESID 346 (I): C 174.163 174.163 173.665 0.498 RESID 346 (I): CA 60.843 60.843 59.679 1.164 RESID 346 (I): CB 40.816 40.816 39.919 0.897 RESID 346 (I): H 8.229 8.229 8.173 0.056 RESID 347 (L): N 126.095 126.095 127.620 -1.525 RESID 347 (L): HA 4.775 4.775 4.802 -0.027 RESID 347 (L): C 175.764 175.764 174.545 1.219 RESID 347 (L): CA 52.746 52.746 53.558 -0.812 RESID 347 (L): CB 45.364 45.364 45.609 -0.245 RESID 347 (L): H 9.279 9.279 8.525 0.754 RESID 348 (L): N 122.946 122.946 123.088 -0.142 RESID 348 (L): HA 4.338 4.338 4.485 -0.147 RESID 348 (L): C 176.476 176.476 176.276 0.200 RESID 348 (L): CA 55.221 55.221 55.092 0.129 RESID 348 (L): CB 41.496 41.496 42.775 -1.279 RESID 348 (L): H 8.925 8.925 8.454 0.471 RESID 349 (V): N 123.378 123.378 128.344 -4.966 RESID 349 (V): HA 4.385 4.385 4.406 -0.021 RESID 349 (V): C 176.335 176.335 175.579 0.756 RESID 349 (V): CA 59.595 59.595 62.199 -2.604 RESID 349 (V): CB 31.100 31.100 31.091 0.009 RESID 349 (V): H 8.637 8.637 8.957 -0.320 RESID 350 (S): N 124.152 124.152 120.486 3.666 RESID 350 (S): HA 3.907 3.907 4.495 -0.588 RESID 350 (S): C 177.518 177.518 174.121 3.397 RESID 350 (S): CA 62.261 62.261 58.909 3.352 RESID 350 (S): CB 62.301 62.301 63.160 -0.859 RESID 350 (S): H 8.755 8.755 8.306 0.449 RESID 351 (D): N 119.224 119.224 121.082 -1.858 RESID 351 (D): HA 3.964 3.964 4.313 -0.349 RESID 351 (D): C 174.721 174.721 174.304 0.417 RESID 351 (D): CA 56.162 56.162 53.756 2.406 RESID 351 (D): CB 40.102 40.102 39.989 0.113 RESID 351 (D): H 9.011 9.011 8.354 0.657 RESID 352 (F): N 110.179 110.179 113.932 -3.753 RESID 352 (F): HA 3.983 3.983 3.032 0.951 RESID 352 (F): C 173.268 173.268 173.569 -0.301 RESID 352 (F): CA 56.221 56.221 56.783 -0.562 RESID 352 (F): CB 39.789 39.789 39.741 0.048 RESID 352 (F): H 6.702 6.702 7.061 -0.359 RESID 353 (N): N 114.980 114.980 117.565 -2.585 RESID 353 (N): HA 4.665 4.665 4.523 0.142 RESID 353 (N): C 174.360 174.360 173.378 0.982 RESID 353 (N): CA 54.158 54.158 53.556 0.602 RESID 353 (N): CB 37.889 37.889 37.077 0.812 RESID 353 (N): H 7.708 7.708 8.194 -0.486 RESID 354 (G): N 102.117 102.117 105.271 -3.154 RESID 354 (G): C 173.093 173.093 171.530 1.563 RESID 354 (G): CA 45.413 45.413 44.330 1.083 RESID 354 (G): H 7.722 7.722 8.304 -0.582 RESID 355 (A): N 120.262 120.262 121.459 -1.197 RESID 355 (A): HA 5.055 5.055 5.290 -0.235 RESID 355 (A): C 174.731 174.731 175.679 -0.948 RESID 355 (A): CA 51.429 51.429 50.729 0.700 RESID 355 (A): CB 22.924 22.924 21.798 1.126 RESID 355 (A): H 8.785 8.785 8.522 0.263 RESID 356 (I): N 121.244 121.244 126.242 -4.998 RESID 356 (I): HA 4.711 4.711 4.588 0.123 RESID 356 (I): C 174.154 174.154 174.773 -0.619 RESID 356 (I): CA 60.570 60.570 61.814 -1.244 RESID 356 (I): CB 41.943 41.943 39.068 2.875 RESID 356 (I): H 9.390 9.390 8.270 1.120 RESID 357 (I): N 127.255 127.255 127.829 -0.574 RESID 357 (I): HA 4.433 4.433 5.138 -0.705 RESID 357 (I): C 174.004 174.004 174.884 -0.880 RESID 357 (I): CA 59.826 59.826 60.148 -0.322 RESID 357 (I): CB 38.965 38.965 42.788 -3.823 RESID 357 (I): H 9.291 9.291 8.933 0.358 RESID 358 (I): N 124.623 124.623 126.691 -2.068 RESID 358 (I): HA 4.293 4.293 4.488 -0.195 RESID 358 (I): C 176.052 176.052 175.920 0.132 RESID 358 (I): CA 61.079 61.079 60.767 0.312 RESID 358 (I): CB 38.373 38.373 38.463 -0.090 RESID 358 (I): H 8.681 8.681 8.343 0.338 RESID 359 (F): N 126.100 126.100 129.746 -3.646 RESID 359 (F): HA 5.130 5.130 4.842 0.288 RESID 359 (F): C 175.355 175.355 176.371 -1.016 RESID 359 (F): CA 58.156 58.156 58.021 0.135 RESID 359 (F): CB 41.592 41.592 36.815 4.777 RESID 359 (F): H 9.086 9.086 9.510 -0.424 RESID 360 (R): N 115.935 115.935 115.069 0.866 RESID 360 (R): HA 4.068 4.068 3.866 0.202 RESID 360 (R): C 175.099 175.099 174.910 0.189 RESID 360 (R): CA 58.594 58.594 59.334 -0.740 RESID 360 (R): CB 30.664 30.664 28.955 1.709 RESID 360 (R): H 8.268 8.268 8.679 -0.411 RESID 361 (D): N 113.892 113.892 117.522 -3.630 RESID 361 (D): HA 4.880 4.880 4.947 -0.067 RESID 361 (D): C 176.087 176.087 176.601 -0.514 RESID 361 (D): CA 53.329 53.329 52.268 1.061 RESID 361 (D): CB 44.131 44.131 43.521 0.610 RESID 361 (D): H 7.673 7.673 7.983 -0.310 RESID 362 (S): N 118.590 118.590 119.513 -0.923 RESID 362 (S): HA 4.310 4.310 4.438 -0.128 RESID 362 (S): C 176.600 176.600 176.346 0.254 RESID 362 (S): CA 60.739 60.739 61.286 -0.547 RESID 362 (S): CB 62.872 62.872 63.459 -0.587 RESID 362 (S): H 9.103 9.103 8.826 0.277 RESID 363 (K): N 125.872 125.872 121.972 3.900 RESID 363 (K): HA 4.134 4.134 4.034 0.100 RESID 363 (K): C 179.386 179.386 178.652 0.734 RESID 363 (K): CA 59.283 59.283 59.313 -0.030 RESID 363 (K): CB 31.491 31.491 32.276 -0.785 RESID 363 (K): H 8.332 8.332 8.035 0.297 RESID 364 (F): N 123.145 123.145 119.415 3.730 RESID 364 (F): HA 3.968 3.968 4.271 -0.303 RESID 364 (F): C 177.819 177.819 176.749 1.070 RESID 364 (F): CA 61.588 61.588 59.956 1.632 RESID 364 (F): CB 39.963 39.963 39.001 0.963 RESID 364 (F): H 8.482 8.482 7.763 0.719 RESID 365 (A): N 119.451 119.451 122.806 -3.355 RESID 365 (A): HA 3.396 3.396 3.768 -0.372 RESID 365 (A): C 178.100 178.100 179.212 -1.112 RESID 365 (A): CA 55.584 55.584 55.267 0.318 RESID 365 (A): CB 18.265 18.265 17.895 0.370 RESID 365 (A): H 7.835 7.835 8.328 -0.493 RESID 366 (A): N 117.626 117.626 120.192 -2.566 RESID 366 (A): HA 4.033 4.033 4.017 0.016 RESID 366 (A): C 180.569 180.569 179.303 1.266 RESID 366 (A): CA 54.996 54.996 54.838 0.158 RESID 366 (A): CB 18.040 18.040 18.209 -0.169 RESID 366 (A): H 7.680 7.680 7.874 -0.194 RESID 367 (K): N 118.273 118.273 119.761 -1.488 RESID 367 (K): HA 3.998 3.998 3.983 0.015 RESID 367 (K): C 178.964 178.964 178.473 0.491 RESID 367 (K): CA 58.803 58.803 59.049 -0.246 RESID 367 (K): CB 32.106 32.106 32.447 -0.341 RESID 367 (K): H 7.302 7.302 7.757 -0.455 RESID 368 (M): N 117.578 117.578 118.963 -1.385 RESID 368 (M): HA 4.273 4.273 4.014 0.259 RESID 368 (M): C 178.167 178.167 177.863 0.304 RESID 368 (M): CA 55.734 55.734 56.188 -0.454 RESID 368 (M): CB 32.382 32.382 31.429 0.953 RESID 368 (M): H 7.785 7.785 7.858 -0.073 RESID 369 (L): N 120.984 120.984 122.483 -1.499 RESID 369 (L): HA 3.786 3.786 3.848 -0.062 RESID 369 (L): C 179.060 179.060 178.458 0.602 RESID 369 (L): CA 59.377 59.377 58.451 0.926 RESID 369 (L): CB 42.354 42.354 41.407 0.947 RESID 369 (L): H 8.197 8.197 7.838 0.359 RESID 370 (M): N 114.071 114.071 115.471 -1.400 RESID 370 (M): HA 4.277 4.277 4.183 0.094 RESID 370 (M): C 178.184 178.184 178.037 0.147 RESID 370 (M): CA 57.627 57.627 57.429 0.198 RESID 370 (M): CB 32.543 32.543 31.802 0.741 RESID 370 (M): H 7.018 7.018 7.899 -0.881 RESID 371 (I): N 118.056 118.056 116.383 1.673 RESID 371 (I): HA 3.885 3.885 3.991 -0.106 RESID 371 (I): C 177.491 177.491 177.599 -0.108 RESID 371 (I): CA 63.571 63.571 61.282 2.289 RESID 371 (I): CB 38.716 38.716 37.655 1.061 RESID 371 (I): H 7.615 7.615 7.481 0.134 RESID 372 (L): N 116.858 116.858 120.265 -3.407 RESID 372 (L): HA 4.100 4.100 4.168 -0.068 RESID 372 (L): C 178.360 178.360 177.042 1.318 RESID 372 (L): CA 55.929 55.929 57.017 -1.088 RESID 372 (L): CB 42.309 42.309 42.879 -0.570 RESID 372 (L): H 8.160 8.160 7.995 0.165 RESID 373 (N): N 117.015 117.015 115.578 1.437 RESID 373 (N): HA 4.348 4.348 4.772 -0.424 RESID 373 (N): C 175.671 175.671 176.856 -1.185 RESID 373 (N): CA 55.793 55.793 55.577 0.216 RESID 373 (N): CB 38.434 38.434 38.893 -0.459 RESID 373 (N): H 7.058 7.058 7.965 -0.907 RESID 374 (G): N 116.878 116.878 107.021 9.857 RESID 374 (G): C 174.602 174.602 174.395 0.207 RESID 374 (G): CA 45.842 45.842 46.290 -0.448 RESID 374 (G): H 9.053 9.053 8.137 0.916 RESID 375 (S): N 116.615 116.615 114.749 1.866 RESID 375 (S): HA 4.407 4.407 4.464 -0.057 RESID 375 (S): C 171.580 171.580 173.602 -2.022 RESID 375 (S): CA 59.280 59.280 57.763 1.517 RESID 375 (S): CB 64.303 64.303 64.827 -0.524 RESID 375 (S): H 7.666 7.666 7.945 -0.279 RESID 376 (Q): N 117.824 117.824 119.992 -2.168 RESID 376 (Q): HA 4.893 4.893 5.202 -0.309 RESID 376 (Q): C 175.033 175.033 175.041 -0.008 RESID 376 (Q): CA 54.885 54.885 55.347 -0.462 RESID 376 (Q): CB 30.733 30.733 29.953 0.780 RESID 376 (Q): H 8.381 8.381 8.665 -0.284 RESID 377 (F): N 124.095 124.095 123.549 0.546 RESID 377 (F): HA 4.472 4.472 4.763 -0.291 RESID 377 (F): C 174.760 174.760 174.634 0.126 RESID 377 (F): CA 56.009 56.009 57.593 -1.584 RESID 377 (F): CB 41.519 41.519 42.826 -1.307 RESID 377 (F): H 8.974 8.974 9.065 -0.091 RESID 378 (Q): N 126.108 126.108 121.963 4.145 RESID 378 (Q): HA 3.505 3.505 3.583 -0.078 RESID 378 (Q): C 176.162 176.162 176.009 0.153 RESID 378 (Q): CA 56.570 56.570 56.226 0.344 RESID 378 (Q): CB 26.070 26.070 27.295 -1.225 RESID 378 (Q): H 9.139 9.139 8.561 0.578 RESID 379 (G): N 103.132 103.132 102.507 0.625 RESID 379 (G): C 173.587 173.587 173.839 -0.252 RESID 379 (G): CA 45.382 45.382 45.320 0.062 RESID 379 (G): H 8.580 8.580 8.323 0.257 RESID 380 (K): N 119.783 119.783 119.548 0.235 RESID 380 (K): HA 4.697 4.697 4.733 -0.036 RESID 380 (K): C 174.500 174.500 174.995 -0.495 RESID 380 (K): CA 54.019 54.019 54.002 0.017 RESID 380 (K): CB 35.919 35.919 35.520 0.399 RESID 380 (K): H 7.457 7.457 7.660 -0.203 RESID 381 (V): N 121.517 121.517 120.149 1.368 RESID 381 (V): HA 4.294 4.294 4.976 -0.682 RESID 381 (V): C 176.729 176.729 175.979 0.750 RESID 381 (V): CA 63.176 63.176 60.817 2.359 RESID 381 (V): CB 32.073 32.073 33.259 -1.186 RESID 381 (V): H 8.256 8.256 8.312 -0.056 RESID 382 (I): N 124.746 124.746 122.917 1.829 RESID 382 (I): HA 4.533 4.533 4.641 -0.108 RESID 382 (I): C 173.501 173.501 174.010 -0.509 RESID 382 (I): CA 59.249 59.249 59.374 -0.125 RESID 382 (I): CB 41.995 41.995 40.347 1.648 RESID 382 (I): H 8.788 8.788 8.994 -0.206 RESID 383 (R): N 119.723 119.723 123.669 -3.946 RESID 383 (R): HA 4.608 4.608 4.923 -0.315 RESID 383 (R): C 173.979 173.979 174.866 -0.887 RESID 383 (R): CA 53.178 53.178 53.557 -0.379 RESID 383 (R): CB 31.724 31.724 34.945 -3.221 RESID 383 (R): H 8.500 8.500 8.463 0.037 RESID 384 (S): N 110.386 110.386 113.475 -3.089 RESID 384 (S): HA 5.685 5.685 5.008 0.677 RESID 384 (S): C 174.791 174.791 173.066 1.725 RESID 384 (S): CA 54.419 54.419 57.108 -2.689 RESID 384 (S): CB 67.147 67.147 66.073 1.074 RESID 384 (S): H 7.700 7.700 8.658 -0.958 RESID 385 (G): N 106.738 106.738 106.547 0.191 RESID 385 (G): C 171.619 171.619 172.348 -0.729 RESID 385 (G): CA 45.904 45.904 45.659 0.245 RESID 385 (G): H 8.360 8.360 8.674 -0.314 RESID 386 (T): N 111.493 111.493 113.617 -2.124 RESID 386 (T): HA 4.604 4.604 4.654 -0.050 RESID 386 (T): C 175.600 175.600 175.554 0.046 RESID 386 (T): CA 60.901 60.901 61.900 -0.999 RESID 386 (T): CB 71.709 71.709 70.595 1.114 RESID 386 (T): H 9.274 9.274 8.227 1.047 RESID 387 (I): N 121.293 121.293 120.788 0.505 RESID 387 (I): HA 3.881 3.881 3.879 0.002 RESID 387 (I): C 178.109 178.109 177.383 0.726 RESID 387 (I): CA 65.826 65.826 62.807 3.019 RESID 387 (I): CB 37.717 37.717 36.664 1.053 RESID 387 (I): H 9.339 9.339 8.398 0.941 RESID 388 (N): N 117.358 117.358 119.106 -1.748 RESID 388 (N): HA 4.224 4.224 4.373 -0.149 RESID 388 (N): C 178.040 178.040 176.732 1.308 RESID 388 (N): CA 56.205 56.205 56.530 -0.325 RESID 388 (N): CB 37.719 37.719 38.217 -0.497 RESID 388 (N): H 8.162 8.162 8.642 -0.480 RESID 389 (D): N 121.336 121.336 119.342 1.994 RESID 389 (D): HA 4.236 4.236 3.938 0.298 RESID 389 (D): C 177.813 177.813 177.666 0.147 RESID 389 (D): CA 57.639 57.639 57.625 0.014 RESID 389 (D): CB 40.497 40.497 40.235 0.262 RESID 389 (D): H 7.865 7.865 8.451 -0.586 RESID 390 (M): N 122.932 122.932 116.736 6.196 RESID 390 (M): HA 4.499 4.499 3.777 0.722 RESID 390 (M): C 178.081 178.081 177.564 0.517 RESID 390 (M): CA 58.402 58.402 58.519 -0.117 RESID 390 (M): CB 32.263 32.263 32.348 -0.085 RESID 390 (M): H 7.874 7.874 7.275 0.599 RESID 391 (K): N 118.764 118.764 120.188 -1.424 RESID 391 (K): HA 3.484 3.484 4.298 -0.814 RESID 391 (K): C 178.102 178.102 179.378 -1.276 RESID 391 (K): CA 60.070 60.070 59.562 0.508 RESID 391 (K): CB 32.468 32.468 31.953 0.515 RESID 391 (K): H 7.994 7.994 8.005 -0.011 RESID 392 (R): N 118.974 118.974 120.009 -1.035 RESID 392 (R): HA 3.971 3.971 4.131 -0.160 RESID 392 (R): C 178.433 178.433 179.089 -0.656 RESID 392 (R): CA 59.485 59.485 58.849 0.636 RESID 392 (R): CB 30.282 30.282 29.884 0.398 RESID 392 (R): H 8.088 8.088 7.863 0.225 RESID 393 (Y): N 119.904 119.904 118.971 0.933 RESID 393 (Y): HA 4.017 4.017 4.074 -0.057 RESID 393 (Y): C 177.819 177.819 178.392 -0.573 RESID 393 (Y): CA 61.926 61.926 58.332 3.594 RESID 393 (Y): CB 39.373 39.373 36.707 2.666 RESID 393 (Y): H 8.058 8.058 7.637 0.421 RESID 394 (Y): N 119.418 119.418 121.371 -1.953 RESID 394 (Y): HA 4.167 4.167 4.523 -0.356 RESID 394 (Y): C 177.920 177.920 177.441 0.479 RESID 394 (Y): CA 61.764 61.764 59.962 1.802 RESID 394 (Y): CB 39.162 39.162 38.462 0.700 RESID 394 (Y): H 7.846 7.846 8.507 -0.661 RESID 395 (N): N 117.373 117.373 118.045 -0.672 RESID 395 (N): HA 4.414 4.414 3.990 0.423 RESID 395 (N): C 176.906 176.906 177.295 -0.389 RESID 395 (N): CA 55.691 55.691 56.710 -1.019 RESID 395 (N): CB 38.472 38.472 38.126 0.346 RESID 395 (N): H 8.499 8.499 8.148 0.351 RESID 396 (N): N 118.101 118.101 118.437 -0.336 RESID 396 (N): HA 4.531 4.531 4.480 0.051 RESID 396 (N): C 176.450 176.450 177.372 -0.922 RESID 396 (N): CA 54.775 54.775 55.184 -0.409 RESID 396 (N): CB 38.543 38.543 38.529 0.014 RESID 396 (N): H 8.081 8.081 8.112 -0.031 RESID 397 (Q): N 118.903 118.903 118.820 0.083 RESID 397 (Q): HA 3.977 3.977 4.232 -0.255 RESID 397 (Q): C 176.907 176.907 178.034 -1.127 RESID 397 (Q): CA 56.815 56.815 58.104 -1.289 RESID 397 (Q): CB 28.610 28.610 29.121 -0.511 RESID 397 (Q): H 7.772 7.772 7.909 -0.137 RESID 398 (Q): N 118.101 118.101 116.706 1.395 RESID 398 (Q): HA 3.920 3.920 4.097 -0.177 RESID 398 (Q): C 176.321 176.321 177.119 -0.798 RESID 398 (Q): CA 56.554 56.554 57.761 -1.207 RESID 398 (Q): CB 28.650 28.650 29.134 -0.483 RESID 398 (Q): H 7.854 7.854 8.071 -0.217 N HA C CA CB H RESID 294 (E): 0.967 0.004 -1.354 -0.828 0.512 -0.594 RESID 295 (R): 1.857 0.082 -1.016 -1.508 0.295 -0.303 RESID 296 (N): 0.283 -0.015 -0.649 -1.348 0.054 0.291 RESID 297 (E): 4.125 0.166 -0.528 -0.619 0.290 0.481 RESID 298 (V): -1.694 -0.265 -0.638 0.618 0.864 -0.650 RESID 299 (K): -2.118 -0.233 0.555 0.311 0.078 -0.081 RESID 300 (R): -0.408 -0.166 0.670 0.057 0.011 -0.285 RESID 301 (L): 2.186 -0.214 1.209 1.303 -0.078 0.121 RESID 302 (L): -2.301 -0.298 -0.994 0.681 -0.669 0.602 RESID 303 (A): -1.058 0.108 -0.285 -1.168 0.128 -0.580 RESID 304 (S): 0.208 -0.094 0.920 -0.396 -0.009 -0.504 RESID 305 (R): 0.411 0.288 -0.755 -1.742 -0.268 0.493 RESID 306 (N): 2.169 0.135 -0.522 -0.702 0.041 0.333 RESID 307 (S): -0.524 -0.254 0.619 1.509 -0.111 -0.001 RESID 308 (K): -1.454 -0.312 0.899 -0.250 -0.805 0.205 RESID 309 (E): -1.799 -0.022 -0.279 -0.982 0.395 -0.031 RESID 310 (L): 0.790 -0.051 1.017 -0.045 0.435 0.285 RESID 311 (E): -3.074 0.204 -2.026 -0.208 -0.103 -0.127 RESID 312 (T): -11.213 -0.034 -4.174 -3.905 0.469 -0.457 RESID 313 (L): 2.077 0.990 0.433 -1.263 2.009 -0.676 RESID 314 (I): 3.383 0.129 0.103 -0.051 1.117 0.561 RESID 315 (C): -2.093 0.582 0.612 0.647 1.452 0.071 RESID 316 (L): -8.465 0.827 0.591 -2.161 2.839 -0.359 RESID 317 (F): -8.837 -1.197 ----- 0.973 -2.878 -1.106 RESID 318 (P): ----- 0.556 -0.050 -0.794 2.162 ----- RESID 319 (L): 0.058 0.093 0.244 -1.155 4.424 0.740 RESID 320 (S): -1.659 0.147 -1.153 -1.278 0.268 0.751 RESID 321 (D): 1.526 -0.155 0.382 -0.388 -0.913 -0.080 RESID 322 (K): -0.818 -0.140 1.325 -0.075 -0.958 0.114 RESID 323 (V): 5.166 -0.470 -1.865 2.958 -1.539 -0.149 RESID 324 (S): 3.811 0.211 ----- -0.392 -0.647 -1.060 RESID 325 (P): ----- -0.125 -0.360 0.833 0.006 ----- RESID 326 (S): -3.438 -0.076 0.065 0.828 -0.257 -0.149 RESID 327 (L): 2.527 0.196 1.463 0.362 1.233 -0.541 RESID 328 (I): -0.770 -0.244 -1.045 0.126 -0.763 0.032 RESID 329 (C): 2.623 -0.213 -0.840 0.316 -1.055 1.095 RESID 330 (Q): -1.204 0.101 -1.025 0.922 0.476 0.109 RESID 331 (F): 0.915 0.454 0.057 -0.740 0.689 -0.305 RESID 332 (L): -0.641 0.079 -0.552 -0.181 -0.618 0.672 RESID 333 (Q): -0.703 0.487 -0.393 0.288 2.450 -0.211 RESID 334 (E): -2.903 -0.047 -0.750 -0.312 0.827 0.568 RESID 335 (E): -2.199 0.066 -1.561 0.001 -1.304 0.198 RESID 336 (I): -1.491 -0.191 -0.041 -2.081 -1.894 -0.640 RESID 337 (H): -4.630 0.158 0.782 -0.524 -2.679 -1.052 RESID 338 (I): -1.496 0.579 -0.229 -2.148 0.853 0.692 RESID 339 (N): 1.406 -0.199 1.353 1.523 -0.790 1.030 RESID 340 (E): 4.321 -0.148 1.339 0.616 -0.159 0.081 RESID 341 (K): 1.905 -0.195 1.601 1.755 0.119 0.555 RESID 342 (D): -0.507 -0.363 0.766 0.600 -2.267 0.236 RESID 343 (I): 1.103 -0.529 0.038 0.919 0.030 -0.205 RESID 344 (R): 0.374 -0.059 0.527 0.752 -0.763 0.650 RESID 345 (K): -1.440 0.112 -0.790 -0.376 1.428 -0.047 RESID 346 (I): -2.381 -0.606 0.498 1.164 0.897 0.056 RESID 347 (L): -1.525 -0.027 1.219 -0.812 -0.245 0.754 RESID 348 (L): -0.142 -0.147 0.200 0.129 -1.279 0.471 RESID 349 (V): -4.966 -0.021 0.756 -2.604 0.009 -0.320 RESID 350 (S): 3.666 -0.588 3.397 3.352 -0.859 0.449 RESID 351 (D): -1.858 -0.349 0.417 2.406 0.113 0.657 RESID 352 (F): -3.753 0.951 -0.301 -0.562 0.048 -0.359 RESID 353 (N): -2.585 0.142 0.982 0.602 0.812 -0.486 RESID 354 (G): -3.154 ----- 1.563 1.083 ----- -0.582 RESID 355 (A): -1.197 -0.235 -0.948 0.700 1.126 0.263 RESID 356 (I): -4.998 0.123 -0.619 -1.244 2.875 1.120 RESID 357 (I): -0.574 -0.705 -0.880 -0.322 -3.823 0.358 RESID 358 (I): -2.068 -0.195 0.132 0.312 -0.090 0.338 RESID 359 (F): -3.646 0.288 -1.016 0.135 4.777 -0.424 RESID 360 (R): 0.866 0.202 0.189 -0.740 1.709 -0.411 RESID 361 (D): -3.630 -0.067 -0.514 1.061 0.610 -0.310 RESID 362 (S): -0.923 -0.128 0.254 -0.547 -0.587 0.277 RESID 363 (K): 3.900 0.100 0.734 -0.030 -0.785 0.297 RESID 364 (F): 3.730 -0.303 1.070 1.632 0.963 0.719 RESID 365 (A): -3.355 -0.372 -1.112 0.318 0.370 -0.493 RESID 366 (A): -2.566 0.016 1.266 0.158 -0.169 -0.194 RESID 367 (K): -1.488 0.015 0.491 -0.246 -0.341 -0.455 RESID 368 (M): -1.385 0.259 0.304 -0.454 0.953 -0.073 RESID 369 (L): -1.499 -0.062 0.602 0.926 0.947 0.359 RESID 370 (M): -1.400 0.094 0.147 0.198 0.741 -0.881 RESID 371 (I): 1.673 -0.106 -0.108 2.289 1.061 0.134 RESID 372 (L): -3.407 -0.068 1.318 -1.088 -0.570 0.165 RESID 373 (N): 1.437 -0.424 -1.185 0.216 -0.459 -0.907 RESID 374 (G): 9.857 ----- 0.207 -0.448 ----- 0.916 RESID 375 (S): 1.866 -0.057 -2.022 1.517 -0.524 -0.279 RESID 376 (Q): -2.168 -0.309 -0.008 -0.462 0.780 -0.284 RESID 377 (F): 0.546 -0.291 0.126 -1.584 -1.307 -0.091 RESID 378 (Q): 4.145 -0.078 0.153 0.344 -1.225 0.578 RESID 379 (G): 0.625 ----- -0.252 0.062 ----- 0.257 RESID 380 (K): 0.235 -0.036 -0.495 0.017 0.399 -0.203 RESID 381 (V): 1.368 -0.682 0.750 2.359 -1.186 -0.056 RESID 382 (I): 1.829 -0.108 -0.509 -0.125 1.648 -0.206 RESID 383 (R): -3.946 -0.315 -0.887 -0.379 -3.221 0.037 RESID 384 (S): -3.089 0.677 1.725 -2.689 1.074 -0.958 RESID 385 (G): 0.191 ----- -0.729 0.245 ----- -0.314 RESID 386 (T): -2.124 -0.050 0.046 -0.999 1.114 1.047 RESID 387 (I): 0.505 0.002 0.726 3.019 1.053 0.941 RESID 388 (N): -1.748 -0.149 1.308 -0.325 -0.497 -0.480 RESID 389 (D): 1.994 0.298 0.147 0.014 0.262 -0.586 RESID 390 (M): 6.196 0.722 0.517 -0.117 -0.085 0.599 RESID 391 (K): -1.424 -0.814 -1.276 0.508 0.515 -0.011 RESID 392 (R): -1.035 -0.160 -0.656 0.636 0.398 0.225 RESID 393 (Y): 0.933 -0.057 -0.573 3.594 2.666 0.421 RESID 394 (Y): -1.953 -0.356 0.479 1.802 0.700 -0.661 RESID 395 (N): -0.672 0.423 -0.389 -1.019 0.346 0.351 RESID 396 (N): -0.336 0.051 -0.922 -0.409 0.014 -0.031 RESID 397 (Q): 0.083 -0.255 -1.127 -1.289 -0.511 -0.137 RESID 398 (Q): 1.395 -0.177 -0.798 -1.207 -0.483 -0.217 DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 104 Average Difference: 0.381 +/- 3.103 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 110 Average Difference: 0.020 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 104 Average Difference: 0.021 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 106 Average Difference: -0.026 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.330 ppm Count: 102 Average Difference: -0.155 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 104 Average Difference: -0.020 +/- 0.513 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 125.132 -0.050 RESID 293 (L): HA 4.292 4.292 4.846 -0.554 RESID 293 (L): C 177.442 177.442 177.308 0.134 RESID 293 (L): CA 55.523 55.523 53.376 2.147 RESID 293 (L): CB 42.516 42.516 44.165 -1.649 RESID 293 (L): H 8.321 8.321 8.665 -0.344 RESID 294 (E): N 122.906 122.906 121.625 1.281 RESID 294 (E): HA 4.069 4.069 4.166 -0.097 RESID 294 (E): C 177.158 177.158 178.220 -1.062 RESID 294 (E): CA 58.307 58.307 59.500 -1.193 RESID 294 (E): CB 29.676 29.676 29.967 -0.291 RESID 294 (E): H 8.521 8.521 8.844 -0.323 RESID 295 (R): N 120.270 120.270 118.048 2.222 RESID 295 (R): HA 4.131 4.131 4.040 0.091 RESID 295 (R): C 177.768 177.768 178.211 -0.443 RESID 295 (R): CA 58.082 58.082 59.145 -1.063 RESID 295 (R): CB 30.192 30.192 29.709 0.482 RESID 295 (R): H 8.327 8.327 8.668 -0.341 RESID 296 (N): N 118.639 118.639 117.568 1.071 RESID 296 (N): HA 4.554 4.554 4.591 -0.037 RESID 296 (N): C 176.830 176.830 177.578 -0.748 RESID 296 (N): CA 54.901 54.901 56.283 -1.382 RESID 296 (N): CB 38.115 38.115 38.043 0.072 RESID 296 (N): H 8.257 8.257 8.527 -0.270 RESID 297 (E): N 123.935 123.935 120.510 3.425 RESID 297 (E): HA 4.266 4.266 4.198 0.068 RESID 297 (E): C 178.102 178.102 178.793 -0.691 RESID 297 (E): CA 58.897 58.897 58.976 -0.079 RESID 297 (E): CB 29.814 29.814 29.089 0.725 RESID 297 (E): H 8.185 8.185 7.720 0.465 RESID 298 (V): N 118.916 118.916 120.812 -1.896 RESID 298 (V): HA 3.399 3.399 3.482 -0.083 RESID 298 (V): C 177.131 177.131 177.616 -0.485 RESID 298 (V): CA 67.619 67.619 67.590 0.029 RESID 298 (V): CB 32.041 32.041 31.492 0.549 RESID 298 (V): H 8.095 8.095 8.829 -0.734 RESID 299 (K): N 117.791 117.791 119.320 -1.529 RESID 299 (K): HA 3.804 3.804 3.864 -0.060 RESID 299 (K): C 179.259 179.259 178.710 0.549 RESID 299 (K): CA 59.806 59.806 60.029 -0.223 RESID 299 (K): CB 32.290 32.290 32.378 -0.088 RESID 299 (K): H 7.771 7.771 7.834 -0.063 RESID 300 (R): N 119.032 119.032 119.072 -0.040 RESID 300 (R): HA 3.934 3.934 4.121 -0.187 RESID 300 (R): C 179.680 179.680 178.905 0.775 RESID 300 (R): CA 59.444 59.444 59.192 0.252 RESID 300 (R): CB 30.190 30.190 30.098 0.092 RESID 300 (R): H 7.834 7.834 7.999 -0.165 RESID 301 (L): N 120.881 120.881 117.842 3.039 RESID 301 (L): HA 3.890 3.890 4.224 -0.334 RESID 301 (L): C 178.937 178.937 177.595 1.342 RESID 301 (L): CA 58.067 58.067 56.679 1.388 RESID 301 (L): CB 42.051 42.051 42.278 -0.227 RESID 301 (L): H 8.147 8.147 8.173 -0.026 RESID 302 (L): N 116.294 116.294 117.616 -1.322 RESID 302 (L): HA 3.874 3.874 4.193 -0.319 RESID 302 (L): C 177.360 177.360 178.186 -0.826 RESID 302 (L): CA 57.498 57.498 56.349 1.149 RESID 302 (L): CB 41.506 41.506 42.569 -1.063 RESID 302 (L): H 8.331 8.331 7.711 0.620 RESID 303 (A): N 117.998 117.998 120.209 -2.211 RESID 303 (A): HA 4.480 4.480 4.390 0.090 RESID 303 (A): C 177.554 177.554 178.004 -0.450 RESID 303 (A): CA 51.290 51.290 52.584 -1.294 RESID 303 (A): CB 19.810 19.810 19.833 -0.023 RESID 303 (A): H 7.109 7.109 7.844 -0.735 RESID 304 (S): N 114.833 114.833 114.842 -0.009 RESID 304 (S): HA 4.175 4.175 4.257 -0.082 RESID 304 (S): C 175.762 175.762 174.629 1.133 RESID 304 (S): CA 59.344 59.344 59.814 -0.470 RESID 304 (S): CB 63.704 63.704 63.671 0.033 RESID 304 (S): H 7.265 7.265 7.764 -0.499 RESID 305 (R): N 125.370 125.370 125.001 0.369 RESID 305 (R): HA 4.555 4.555 4.263 0.292 RESID 305 (R): C 175.442 175.442 176.178 -0.736 RESID 305 (R): CA 54.847 54.847 57.169 -2.322 RESID 305 (R): CB 30.415 30.415 30.819 -0.404 RESID 305 (R): H 8.872 8.872 8.367 0.505 RESID 306 (N): N 120.536 120.536 118.027 2.509 RESID 306 (N): HA 4.774 4.774 4.670 0.104 RESID 306 (N): C 175.146 175.146 175.956 -0.810 RESID 306 (N): CA 52.434 52.434 52.967 -0.533 RESID 306 (N): CB 38.294 38.294 38.086 0.208 RESID 306 (N): H 8.367 8.367 8.214 0.153 RESID 307 (S): N 121.694 121.694 122.596 -0.902 RESID 307 (S): HA 4.090 4.090 4.430 -0.340 RESID 307 (S): C 175.970 175.970 174.953 1.017 RESID 307 (S): CA 61.484 61.484 59.331 2.153 RESID 307 (S): CB 62.850 62.850 62.827 0.023 RESID 307 (S): H 8.656 8.656 8.619 0.037 RESID 308 (K): N 120.961 120.961 121.885 -0.924 RESID 308 (K): HA 4.115 4.115 4.044 0.071 RESID 308 (K): C 178.999 178.999 177.814 1.185 RESID 308 (K): CA 58.606 58.606 58.868 -0.262 RESID 308 (K): CB 31.614 31.614 32.450 -0.836 RESID 308 (K): H 8.060 8.060 7.812 0.248 RESID 309 (E): N 118.377 118.377 120.114 -1.737 RESID 309 (E): HA 4.198 4.198 4.142 0.056 RESID 309 (E): C 178.136 178.136 178.045 0.091 RESID 309 (E): CA 57.939 57.939 58.831 -0.892 RESID 309 (E): CB 30.115 30.115 29.704 0.411 RESID 309 (E): H 7.520 7.520 7.463 0.057 RESID 310 (L): N 118.101 118.101 117.303 0.798 RESID 310 (L): HA 4.168 4.168 4.253 -0.085 RESID 310 (L): C 179.112 179.112 177.845 1.267 RESID 310 (L): CA 56.583 56.583 56.135 0.448 RESID 310 (L): CB 41.611 41.611 41.342 0.269 RESID 310 (L): H 7.741 7.741 7.372 0.369 RESID 311 (E): N 116.130 116.130 117.928 -1.798 RESID 311 (E): HA 4.342 4.342 4.358 -0.016 RESID 311 (E): C 176.928 176.928 178.624 -1.696 RESID 311 (E): CA 58.216 58.216 57.840 0.376 RESID 311 (E): CB 29.608 29.608 30.175 -0.567 RESID 311 (E): H 7.747 7.747 7.633 0.114 RESID 312 (T): N 106.131 106.131 117.905 -11.774 RESID 312 (T): HA 4.182 4.182 4.364 -0.182 RESID 312 (T): C 172.032 172.032 173.102 -1.070 RESID 312 (T): CA 61.539 61.539 63.390 -1.851 RESID 312 (T): CB 69.426 69.426 67.902 1.524 RESID 312 (T): H 7.446 7.446 7.955 -0.509 RESID 313 (L): N 120.178 120.178 118.282 1.896 RESID 313 (L): HA 5.869 5.869 5.627 0.242 RESID 313 (L): C 175.604 175.604 174.311 1.293 RESID 313 (L): CA 52.838 52.838 54.309 -1.471 RESID 313 (L): CB 46.851 46.851 45.764 1.087 RESID 313 (L): H 7.538 7.538 7.417 0.121 RESID 314 (I): N 113.990 113.990 113.756 0.234 RESID 314 (I): HA 4.717 4.717 4.704 0.013 RESID 314 (I): C 173.530 173.530 173.376 0.154 RESID 314 (I): CA 59.368 59.368 59.397 -0.028 RESID 314 (I): CB 42.319 42.319 42.171 0.148 RESID 314 (I): H 8.904 8.904 8.596 0.308 RESID 315 (C): N 117.755 117.755 120.765 -3.010 RESID 315 (C): HA 5.914 5.914 5.125 0.789 RESID 315 (C): C 174.153 174.153 174.695 -0.542 RESID 315 (C): CA 57.187 57.187 56.817 0.370 RESID 315 (C): CB 31.754 31.754 26.817 4.937 RESID 315 (C): H 9.021 9.021 8.792 0.229 RESID 316 (L): N 119.952 119.952 125.804 -5.852 RESID 316 (L): HA 5.363 5.363 4.471 0.892 RESID 316 (L): C 176.015 176.015 175.286 0.729 RESID 316 (L): CA 53.072 53.072 55.023 -1.951 RESID 316 (L): CB 45.891 45.891 42.543 3.348 RESID 316 (L): H 8.778 8.778 8.952 -0.174 RESID 317 (F): N 116.116 116.116 125.812 -9.696 RESID 317 (F): HA 4.158 4.158 5.356 -1.198 RESID 317 (F): CA 55.594 55.594 53.756 1.838 RESID 317 (F): CB 37.765 37.765 40.162 -2.397 RESID 317 (F): H 7.827 7.827 9.245 -1.418 RESID 318 (P): HA 5.322 5.322 4.747 0.575 RESID 318 (P): C 175.163 175.163 175.239 -0.076 RESID 318 (P): CA 61.657 61.657 62.405 -0.748 RESID 318 (P): CB 34.356 34.356 30.664 3.692 RESID 319 (L): N 120.206 120.206 117.199 3.007 RESID 319 (L): HA 4.674 4.674 4.664 0.010 RESID 319 (L): C 176.806 176.806 175.844 0.962 RESID 319 (L): CA 52.817 52.817 53.765 -0.948 RESID 319 (L): CB 45.029 45.029 44.291 0.737 RESID 319 (L): H 8.365 8.365 7.709 0.656 RESID 320 (S): N 117.220 117.220 116.573 0.647 RESID 320 (S): HA 4.475 4.475 4.588 -0.113 RESID 320 (S): C 174.677 174.677 174.808 -0.131 RESID 320 (S): CA 57.768 57.768 57.571 0.197 RESID 320 (S): CB 64.118 64.118 63.951 0.167 RESID 320 (S): H 8.652 8.652 8.479 0.173 RESID 321 (D): N 121.514 121.514 119.800 1.714 RESID 321 (D): HA 4.471 4.471 4.629 -0.158 RESID 321 (D): C 176.811 176.811 176.222 0.589 RESID 321 (D): CA 55.388 55.388 55.155 0.233 RESID 321 (D): CB 40.060 40.060 40.924 -0.864 RESID 321 (D): H 8.587 8.587 8.650 -0.063 RESID 322 (K): N 117.990 117.990 118.661 -0.671 RESID 322 (K): HA 4.331 4.331 4.490 -0.159 RESID 322 (K): C 176.804 176.804 175.537 1.267 RESID 322 (K): CA 55.545 55.545 55.447 0.098 RESID 322 (K): CB 31.942 31.942 32.982 -1.040 RESID 322 (K): H 8.053 8.053 7.897 0.156 RESID 323 (V): N 119.570 119.570 116.297 3.273 RESID 323 (V): HA 3.922 3.922 4.327 -0.405 RESID 323 (V): C 173.362 173.362 175.436 -2.074 RESID 323 (V): CA 63.294 63.294 60.497 2.797 RESID 323 (V): CB 32.410 32.410 32.534 -0.124 RESID 323 (V): H 7.333 7.333 7.582 -0.249 RESID 324 (S): N 118.908 118.908 114.971 3.937 RESID 324 (S): HA 5.104 5.104 4.941 0.163 RESID 324 (S): CA 55.114 55.114 56.405 -1.291 RESID 324 (S): CB 64.522 64.522 64.734 -0.212 RESID 324 (S): H 7.099 7.099 8.104 -1.005 RESID 325 (P): HA 4.038 4.038 4.144 -0.106 RESID 325 (P): C 178.107 178.107 178.322 -0.215 RESID 325 (P): CA 66.275 66.275 65.570 0.705 RESID 325 (P): CB 31.873 31.873 31.962 -0.089 RESID 326 (S): N 111.480 111.480 113.604 -2.124 RESID 326 (S): HA 4.179 4.179 4.327 -0.148 RESID 326 (S): C 176.897 176.897 176.802 0.095 RESID 326 (S): CA 61.731 61.731 60.985 0.746 RESID 326 (S): CB 62.211 62.211 62.342 -0.131 RESID 326 (S): H 8.172 8.172 8.353 -0.181 RESID 327 (L): N 123.898 123.898 121.112 2.786 RESID 327 (L): HA 4.311 4.311 4.057 0.254 RESID 327 (L): C 180.292 180.292 178.834 1.458 RESID 327 (L): CA 57.921 57.921 57.628 0.293 RESID 327 (L): CB 42.694 42.694 41.421 1.273 RESID 327 (L): H 7.751 7.751 8.243 -0.492 RESID 328 (I): N 119.411 119.411 120.125 -0.714 RESID 328 (I): HA 3.627 3.627 3.769 -0.142 RESID 328 (I): C 176.884 176.884 178.122 -1.238 RESID 328 (I): CA 65.153 65.153 66.154 -1.001 RESID 328 (I): CB 37.446 37.446 37.931 -0.485 RESID 328 (I): H 7.636 7.636 7.475 0.161 RESID 329 (C): N 120.430 120.430 117.240 3.190 RESID 329 (C): HA 3.743 3.743 3.938 -0.195 RESID 329 (C): C 176.205 176.205 177.188 -0.983 RESID 329 (C): CA 63.564 63.564 63.269 0.295 RESID 329 (C): CB 26.285 26.285 27.158 -0.873 RESID 329 (C): H 8.640 8.640 7.672 0.968 RESID 330 (Q): N 118.263 118.263 119.551 -1.288 RESID 330 (Q): HA 4.099 4.099 4.005 0.095 RESID 330 (Q): C 177.445 177.445 178.442 -0.997 RESID 330 (Q): CA 59.496 59.496 58.593 0.903 RESID 330 (Q): CB 28.469 28.469 28.002 0.467 RESID 330 (Q): H 8.213 8.213 8.132 0.081 RESID 331 (F): N 121.411 121.411 120.633 0.778 RESID 331 (F): HA 4.661 4.661 4.185 0.476 RESID 331 (F): C 177.475 177.475 177.370 0.105 RESID 331 (F): CA 60.181 60.181 60.941 -0.760 RESID 331 (F): CB 39.561 39.561 38.937 0.624 RESID 331 (F): H 7.806 7.806 8.112 -0.306 RESID 332 (L): N 119.016 119.016 119.585 -0.569 RESID 332 (L): HA 3.508 3.508 3.609 -0.101 RESID 332 (L): C 178.495 178.495 179.089 -0.594 RESID 332 (L): CA 57.545 57.545 57.556 -0.011 RESID 332 (L): CB 40.880 40.880 41.508 -0.628 RESID 332 (L): H 8.436 8.436 7.941 0.495 RESID 333 (Q): N 116.210 116.210 117.795 -1.585 RESID 333 (Q): HA 4.590 4.590 4.205 0.385 RESID 333 (Q): C 178.499 178.499 178.800 -0.301 RESID 333 (Q): CA 58.875 58.875 58.799 0.076 RESID 333 (Q): CB 30.846 30.846 28.436 2.410 RESID 333 (Q): H 8.236 8.236 8.547 -0.311 RESID 334 (E): N 117.050 117.050 119.650 -2.600 RESID 334 (E): HA 4.116 4.116 4.070 0.046 RESID 334 (E): C 177.407 177.407 177.934 -0.527 RESID 334 (E): CA 58.756 58.756 58.923 -0.167 RESID 334 (E): CB 30.518 30.518 29.549 0.969 RESID 334 (E): H 8.926 8.926 8.268 0.658 RESID 335 (E): N 114.950 114.950 117.218 -2.268 RESID 335 (E): HA 4.354 4.354 4.191 0.163 RESID 335 (E): C 176.873 176.873 178.322 -1.449 RESID 335 (E): CA 57.018 57.018 57.175 -0.157 RESID 335 (E): CB 29.537 29.537 30.992 -1.455 RESID 335 (E): H 8.054 8.054 7.818 0.236 RESID 336 (I): N 115.649 115.649 117.027 -1.378 RESID 336 (I): HA 3.895 3.895 4.129 -0.234 RESID 336 (I): C 175.873 175.873 176.210 -0.337 RESID 336 (I): CA 58.097 58.097 60.728 -2.631 RESID 336 (I): CB 35.077 35.077 37.315 -2.238 RESID 336 (I): H 6.749 6.749 7.623 -0.874 RESID 337 (H): N 111.685 111.685 115.965 -4.280 RESID 337 (H): HA 4.520 4.520 4.317 0.203 RESID 337 (H): C 174.787 174.787 174.284 0.503 RESID 337 (H): CA 56.387 56.387 56.039 0.348 RESID 337 (H): CB 24.947 24.947 27.854 -2.907 RESID 337 (H): H 6.652 6.652 7.670 -1.018 RESID 338 (I): N 118.069 118.069 119.397 -1.328 RESID 338 (I): HA 4.433 4.433 3.929 0.504 RESID 338 (I): C 175.031 175.031 175.074 -0.043 RESID 338 (I): CA 60.737 60.737 62.788 -2.051 RESID 338 (I): CB 38.861 38.861 38.381 0.480 RESID 338 (I): H 7.963 7.963 7.379 0.584 RESID 339 (N): N 123.991 123.991 122.165 1.826 RESID 339 (N): HA 4.691 4.691 4.879 -0.188 RESID 339 (N): C 176.381 176.381 175.721 0.660 RESID 339 (N): CA 53.296 53.296 51.213 2.083 RESID 339 (N): CB 40.570 40.570 39.851 0.719 RESID 339 (N): H 9.222 9.222 8.179 1.043 RESID 340 (E): N 125.549 125.549 118.859 6.690 RESID 340 (E): HA 3.792 3.792 4.016 -0.224 RESID 340 (E): C 177.988 177.988 176.918 1.070 RESID 340 (E): CA 59.807 59.807 58.684 1.123 RESID 340 (E): CB 29.143 29.143 28.479 0.664 RESID 340 (E): H 8.971 8.971 8.873 0.098 RESID 341 (K): N 116.019 116.019 117.137 -1.118 RESID 341 (K): HA 4.117 4.117 4.344 -0.227 RESID 341 (K): C 177.283 177.283 177.707 -0.424 RESID 341 (K): CA 57.718 57.718 57.678 0.040 RESID 341 (K): CB 31.650 31.650 33.134 -1.484 RESID 341 (K): H 8.424 8.424 7.374 1.050 RESID 342 (D): N 117.576 117.576 120.649 -3.073 RESID 342 (D): HA 4.444 4.444 4.469 -0.025 RESID 342 (D): C 175.454 175.454 176.729 -1.275 RESID 342 (D): CA 56.002 56.002 57.314 -1.312 RESID 342 (D): CB 41.937 41.937 41.971 -0.034 RESID 342 (D): H 7.908 7.908 8.582 -0.674 RESID 343 (I): N 120.515 120.515 119.791 0.724 RESID 343 (I): HA 3.875 3.875 3.937 -0.062 RESID 343 (I): C 174.966 174.966 175.698 -0.732 RESID 343 (I): CA 61.101 61.101 62.666 -1.565 RESID 343 (I): CB 39.931 39.931 38.225 1.706 RESID 343 (I): H 7.480 7.480 7.402 0.078 RESID 344 (R): N 125.353 125.353 127.007 -1.654 RESID 344 (R): HA 4.291 4.291 4.240 0.051 RESID 344 (R): C 176.642 176.642 176.388 0.254 RESID 344 (R): CA 57.550 57.550 57.524 0.026 RESID 344 (R): CB 30.848 30.848 31.567 -0.719 RESID 344 (R): H 9.063 9.063 8.936 0.127 RESID 345 (K): N 116.212 116.212 117.248 -1.036 RESID 345 (K): HA 4.417 4.417 4.438 -0.021 RESID 345 (K): C 173.004 173.004 173.917 -0.913 RESID 345 (K): CA 55.873 55.873 55.989 -0.116 RESID 345 (K): CB 36.582 36.582 36.681 -0.099 RESID 345 (K): H 7.569 7.569 7.552 0.017 RESID 346 (I): N 122.685 122.685 122.112 0.573 RESID 346 (I): HA 4.731 4.731 5.278 -0.547 RESID 346 (I): C 174.163 174.163 173.863 0.300 RESID 346 (I): CA 60.843 60.843 59.388 1.455 RESID 346 (I): CB 40.816 40.816 40.376 0.441 RESID 346 (I): H 8.229 8.229 8.289 -0.060 RESID 347 (L): N 126.095 126.095 127.069 -0.974 RESID 347 (L): HA 4.775 4.775 4.732 0.043 RESID 347 (L): C 175.764 175.764 174.818 0.946 RESID 347 (L): CA 52.746 52.746 54.079 -1.333 RESID 347 (L): CB 45.364 45.364 46.475 -1.111 RESID 347 (L): H 9.279 9.279 8.579 0.700 RESID 348 (L): N 122.946 122.946 122.379 0.567 RESID 348 (L): HA 4.338 4.338 4.508 -0.170 RESID 348 (L): C 176.476 176.476 176.553 -0.077 RESID 348 (L): CA 55.221 55.221 54.250 0.971 RESID 348 (L): CB 41.496 41.496 42.443 -0.947 RESID 348 (L): H 8.925 8.925 9.191 -0.266 RESID 349 (V): N 123.378 123.378 127.069 -3.691 RESID 349 (V): HA 4.385 4.385 4.360 0.025 RESID 349 (V): C 176.335 176.335 175.531 0.804 RESID 349 (V): CA 59.595 59.595 60.979 -1.384 RESID 349 (V): CB 31.100 31.100 30.288 0.812 RESID 349 (V): H 8.637 8.637 8.722 -0.085 RESID 350 (S): N 124.152 124.152 120.217 3.935 RESID 350 (S): HA 3.907 3.907 4.462 -0.555 RESID 350 (S): C 177.518 177.518 174.069 3.449 RESID 350 (S): CA 62.261 62.261 59.859 2.402 RESID 350 (S): CB 62.301 62.301 63.193 -0.892 RESID 350 (S): H 8.755 8.755 8.319 0.436 RESID 351 (D): N 119.224 119.224 119.000 0.224 RESID 351 (D): HA 3.964 3.964 4.307 -0.343 RESID 351 (D): C 174.721 174.721 174.085 0.636 RESID 351 (D): CA 56.162 56.162 53.770 2.392 RESID 351 (D): CB 40.102 40.102 39.939 0.163 RESID 351 (D): H 9.011 9.011 7.967 1.044 RESID 352 (F): N 110.179 110.179 113.211 -3.032 RESID 352 (F): HA 3.983 3.983 2.784 1.199 RESID 352 (F): C 173.268 173.268 173.952 -0.684 RESID 352 (F): CA 56.221 56.221 57.209 -0.988 RESID 352 (F): CB 39.789 39.789 39.162 0.627 RESID 352 (F): H 6.702 6.702 7.056 -0.354 RESID 353 (N): N 114.980 114.980 116.988 -2.008 RESID 353 (N): HA 4.665 4.665 4.455 0.210 RESID 353 (N): C 174.360 174.360 173.176 1.184 RESID 353 (N): CA 54.158 54.158 53.414 0.744 RESID 353 (N): CB 37.889 37.889 37.132 0.757 RESID 353 (N): H 7.708 7.708 8.076 -0.368 RESID 354 (G): N 102.117 102.117 104.438 -2.321 RESID 354 (G): C 173.093 173.093 171.422 1.671 RESID 354 (G): CA 45.413 45.413 43.657 1.756 RESID 354 (G): H 7.722 7.722 8.247 -0.525 RESID 355 (A): N 120.262 120.262 121.602 -1.340 RESID 355 (A): HA 5.055 5.055 5.034 0.021 RESID 355 (A): C 174.731 174.731 175.340 -0.609 RESID 355 (A): CA 51.429 51.429 50.433 0.996 RESID 355 (A): CB 22.924 22.924 21.750 1.174 RESID 355 (A): H 8.785 8.785 8.494 0.291 RESID 356 (I): N 121.244 121.244 126.591 -5.347 RESID 356 (I): HA 4.711 4.711 4.897 -0.186 RESID 356 (I): C 174.154 174.154 173.892 0.262 RESID 356 (I): CA 60.570 60.570 60.418 0.152 RESID 356 (I): CB 41.943 41.943 39.466 2.477 RESID 356 (I): H 9.390 9.390 8.181 1.209 RESID 357 (I): N 127.255 127.255 129.658 -2.403 RESID 357 (I): HA 4.433 4.433 4.754 -0.321 RESID 357 (I): C 174.004 174.004 174.490 -0.486 RESID 357 (I): CA 59.826 59.826 59.989 -0.163 RESID 357 (I): CB 38.965 38.965 41.950 -2.985 RESID 357 (I): H 9.291 9.291 8.530 0.761 RESID 358 (I): N 124.623 124.623 127.991 -3.368 RESID 358 (I): HA 4.293 4.293 4.773 -0.480 RESID 358 (I): C 176.052 176.052 175.248 0.804 RESID 358 (I): CA 61.079 61.079 60.078 1.001 RESID 358 (I): CB 38.373 38.373 38.416 -0.043 RESID 358 (I): H 8.681 8.681 8.543 0.138 RESID 359 (F): N 126.100 126.100 125.660 0.440 RESID 359 (F): HA 5.130 5.130 4.622 0.508 RESID 359 (F): C 175.355 175.355 176.799 -1.444 RESID 359 (F): CA 58.156 58.156 59.392 -1.236 RESID 359 (F): CB 41.592 41.592 39.189 2.403 RESID 359 (F): H 9.086 9.086 8.734 0.352 RESID 360 (R): N 115.935 115.935 117.850 -1.915 RESID 360 (R): HA 4.068 4.068 4.314 -0.246 RESID 360 (R): C 175.099 175.099 174.854 0.245 RESID 360 (R): CA 58.594 58.594 57.734 0.860 RESID 360 (R): CB 30.664 30.664 31.365 -0.701 RESID 360 (R): H 8.268 8.268 8.828 -0.560 RESID 361 (D): N 113.892 113.892 114.319 -0.427 RESID 361 (D): HA 4.880 4.880 4.846 0.034 RESID 361 (D): C 176.087 176.087 176.257 -0.170 RESID 361 (D): CA 53.329 53.329 53.191 0.138 RESID 361 (D): CB 44.131 44.131 44.099 0.032 RESID 361 (D): H 7.673 7.673 7.599 0.074 RESID 362 (S): N 118.590 118.590 120.688 -2.098 RESID 362 (S): HA 4.310 4.310 4.347 -0.037 RESID 362 (S): C 176.600 176.600 176.549 0.051 RESID 362 (S): CA 60.739 60.739 61.149 -0.410 RESID 362 (S): CB 62.872 62.872 62.954 -0.082 RESID 362 (S): H 9.103 9.103 8.736 0.367 RESID 363 (K): N 125.872 125.872 121.565 4.307 RESID 363 (K): HA 4.134 4.134 3.978 0.156 RESID 363 (K): C 179.386 179.386 178.596 0.790 RESID 363 (K): CA 59.283 59.283 59.376 -0.093 RESID 363 (K): CB 31.491 31.491 32.215 -0.724 RESID 363 (K): H 8.332 8.332 9.018 -0.686 RESID 364 (F): N 123.145 123.145 119.142 4.003 RESID 364 (F): HA 3.968 3.968 4.205 -0.237 RESID 364 (F): C 177.819 177.819 176.327 1.492 RESID 364 (F): CA 61.588 61.588 60.203 1.385 RESID 364 (F): CB 39.963 39.963 39.136 0.827 RESID 364 (F): H 8.482 8.482 7.662 0.820 RESID 365 (A): N 119.451 119.451 122.098 -2.647 RESID 365 (A): HA 3.396 3.396 3.692 -0.296 RESID 365 (A): C 178.100 178.100 179.288 -1.188 RESID 365 (A): CA 55.584 55.584 55.237 0.347 RESID 365 (A): CB 18.265 18.265 18.087 0.178 RESID 365 (A): H 7.835 7.835 8.060 -0.225 RESID 366 (A): N 117.626 117.626 120.230 -2.604 RESID 366 (A): HA 4.033 4.033 3.966 0.067 RESID 366 (A): C 180.569 180.569 178.702 1.867 RESID 366 (A): CA 54.996 54.996 54.744 0.252 RESID 366 (A): CB 18.040 18.040 18.462 -0.422 RESID 366 (A): H 7.680 7.680 7.891 -0.211 RESID 367 (K): N 118.273 118.273 119.548 -1.275 RESID 367 (K): HA 3.998 3.998 3.979 0.019 RESID 367 (K): C 178.964 178.964 178.486 0.478 RESID 367 (K): CA 58.803 58.803 59.126 -0.323 RESID 367 (K): CB 32.106 32.106 32.401 -0.295 RESID 367 (K): H 7.302 7.302 7.701 -0.399 RESID 368 (M): N 117.578 117.578 118.440 -0.862 RESID 368 (M): HA 4.273 4.273 4.008 0.265 RESID 368 (M): C 178.167 178.167 177.883 0.284 RESID 368 (M): CA 55.734 55.734 56.210 -0.476 RESID 368 (M): CB 32.382 32.382 31.538 0.844 RESID 368 (M): H 7.785 7.785 7.707 0.078 RESID 369 (L): N 120.984 120.984 122.936 -1.952 RESID 369 (L): HA 3.786 3.786 3.973 -0.187 RESID 369 (L): C 179.060 179.060 178.584 0.476 RESID 369 (L): CA 59.377 59.377 58.658 0.719 RESID 369 (L): CB 42.354 42.354 41.898 0.456 RESID 369 (L): H 8.197 8.197 7.911 0.286 RESID 370 (M): N 114.071 114.071 114.941 -0.870 RESID 370 (M): HA 4.277 4.277 4.186 0.091 RESID 370 (M): C 178.184 178.184 178.158 0.026 RESID 370 (M): CA 57.627 57.627 57.495 0.132 RESID 370 (M): CB 32.543 32.543 32.242 0.301 RESID 370 (M): H 7.018 7.018 7.698 -0.680 RESID 371 (I): N 118.056 118.056 116.616 1.440 RESID 371 (I): HA 3.885 3.885 3.872 0.013 RESID 371 (I): C 177.491 177.491 177.890 -0.399 RESID 371 (I): CA 63.571 63.571 62.922 0.649 RESID 371 (I): CB 38.716 38.716 38.246 0.470 RESID 371 (I): H 7.615 7.615 7.495 0.120 RESID 372 (L): N 116.858 116.858 118.945 -2.087 RESID 372 (L): HA 4.100 4.100 4.184 -0.084 RESID 372 (L): C 178.360 178.360 177.433 0.927 RESID 372 (L): CA 55.929 55.929 56.718 -0.789 RESID 372 (L): CB 42.309 42.309 42.350 -0.041 RESID 372 (L): H 8.160 8.160 8.170 -0.010 RESID 373 (N): N 117.015 117.015 116.076 0.939 RESID 373 (N): HA 4.348 4.348 4.563 -0.215 RESID 373 (N): C 175.671 175.671 176.672 -1.001 RESID 373 (N): CA 55.793 55.793 54.958 0.835 RESID 373 (N): CB 38.434 38.434 38.804 -0.370 RESID 373 (N): H 7.058 7.058 7.889 -0.831 RESID 374 (G): N 116.878 116.878 106.820 10.058 RESID 374 (G): C 174.602 174.602 174.289 0.313 RESID 374 (G): CA 45.842 45.842 45.822 0.020 RESID 374 (G): H 9.053 9.053 8.255 0.798 RESID 375 (S): N 116.615 116.615 115.349 1.266 RESID 375 (S): HA 4.407 4.407 4.685 -0.278 RESID 375 (S): C 171.580 171.580 173.673 -2.093 RESID 375 (S): CA 59.280 59.280 57.393 1.887 RESID 375 (S): CB 64.303 64.303 65.270 -0.967 RESID 375 (S): H 7.666 7.666 7.960 -0.294 RESID 376 (Q): N 117.824 117.824 120.312 -2.488 RESID 376 (Q): HA 4.893 4.893 5.222 -0.329 RESID 376 (Q): C 175.033 175.033 174.925 0.108 RESID 376 (Q): CA 54.885 54.885 55.018 -0.133 RESID 376 (Q): CB 30.733 30.733 30.209 0.524 RESID 376 (Q): H 8.381 8.381 8.655 -0.274 RESID 377 (F): N 124.095 124.095 123.755 0.340 RESID 377 (F): HA 4.472 4.472 4.812 -0.340 RESID 377 (F): C 174.760 174.760 174.664 0.096 RESID 377 (F): CA 56.009 56.009 57.064 -1.055 RESID 377 (F): CB 41.519 41.519 42.579 -1.060 RESID 377 (F): H 8.974 8.974 9.050 -0.076 RESID 378 (Q): N 126.108 126.108 123.441 2.667 RESID 378 (Q): HA 3.505 3.505 3.578 -0.073 RESID 378 (Q): C 176.162 176.162 175.403 0.759 RESID 378 (Q): CA 56.570 56.570 56.293 0.277 RESID 378 (Q): CB 26.070 26.070 27.082 -1.012 RESID 378 (Q): H 9.139 9.139 8.617 0.522 RESID 379 (G): N 103.132 103.132 101.456 1.676 RESID 379 (G): C 173.587 173.587 173.954 -0.367 RESID 379 (G): CA 45.382 45.382 44.964 0.418 RESID 379 (G): H 8.580 8.580 8.338 0.242 RESID 380 (K): N 119.783 119.783 119.003 0.780 RESID 380 (K): HA 4.697 4.697 4.590 0.107 RESID 380 (K): C 174.500 174.500 174.587 -0.087 RESID 380 (K): CA 54.019 54.019 54.589 -0.570 RESID 380 (K): CB 35.919 35.919 36.246 -0.327 RESID 380 (K): H 7.457 7.457 7.587 -0.130 RESID 381 (V): N 121.517 121.517 120.085 1.432 RESID 381 (V): HA 4.294 4.294 5.170 -0.876 RESID 381 (V): C 176.729 176.729 176.397 0.332 RESID 381 (V): CA 63.176 63.176 61.264 1.912 RESID 381 (V): CB 32.073 32.073 32.846 -0.773 RESID 381 (V): H 8.256 8.256 8.283 -0.027 RESID 382 (I): N 124.746 124.746 123.446 1.300 RESID 382 (I): HA 4.533 4.533 4.559 -0.026 RESID 382 (I): C 173.501 173.501 174.293 -0.792 RESID 382 (I): CA 59.249 59.249 59.501 -0.252 RESID 382 (I): CB 41.995 41.995 40.223 1.772 RESID 382 (I): H 8.788 8.788 8.724 0.064 RESID 383 (R): N 119.723 119.723 122.435 -2.712 RESID 383 (R): HA 4.608 4.608 4.766 -0.158 RESID 383 (R): C 173.979 173.979 174.628 -0.649 RESID 383 (R): CA 53.178 53.178 54.076 -0.898 RESID 383 (R): CB 31.724 31.724 35.386 -3.662 RESID 383 (R): H 8.500 8.500 8.289 0.211 RESID 384 (S): N 110.386 110.386 113.138 -2.752 RESID 384 (S): HA 5.685 5.685 5.151 0.534 RESID 384 (S): C 174.791 174.791 173.437 1.354 RESID 384 (S): CA 54.419 54.419 57.051 -2.632 RESID 384 (S): CB 67.147 67.147 66.626 0.521 RESID 384 (S): H 7.700 7.700 8.749 -1.049 RESID 385 (G): N 106.738 106.738 107.104 -0.366 RESID 385 (G): C 171.619 171.619 172.534 -0.915 RESID 385 (G): CA 45.904 45.904 45.836 0.068 RESID 385 (G): H 8.360 8.360 8.586 -0.226 RESID 386 (T): N 111.493 111.493 113.236 -1.743 RESID 386 (T): HA 4.604 4.604 4.635 -0.031 RESID 386 (T): C 175.600 175.600 176.223 -0.623 RESID 386 (T): CA 60.901 60.901 61.297 -0.396 RESID 386 (T): CB 71.709 71.709 70.669 1.040 RESID 386 (T): H 9.274 9.274 8.189 1.085 RESID 387 (I): N 121.293 121.293 117.471 3.822 RESID 387 (I): HA 3.881 3.881 4.075 -0.194 RESID 387 (I): C 178.109 178.109 176.722 1.387 RESID 387 (I): CA 65.826 65.826 63.373 2.453 RESID 387 (I): CB 37.717 37.717 37.895 -0.178 RESID 387 (I): H 9.339 9.339 8.177 1.162 RESID 388 (N): N 117.358 117.358 119.089 -1.731 RESID 388 (N): HA 4.224 4.224 4.445 -0.221 RESID 388 (N): C 178.040 178.040 176.780 1.260 RESID 388 (N): CA 56.205 56.205 56.132 0.073 RESID 388 (N): CB 37.719 37.719 38.805 -1.086 RESID 388 (N): H 8.162 8.162 7.875 0.287 RESID 389 (D): N 121.336 121.336 120.250 1.086 RESID 389 (D): HA 4.236 4.236 4.190 0.046 RESID 389 (D): C 177.813 177.813 177.730 0.083 RESID 389 (D): CA 57.639 57.639 56.968 0.671 RESID 389 (D): CB 40.497 40.497 40.697 -0.200 RESID 389 (D): H 7.865 7.865 8.503 -0.638 RESID 390 (M): N 122.932 122.932 117.334 5.598 RESID 390 (M): HA 4.499 4.499 4.520 -0.021 RESID 390 (M): C 178.081 178.081 177.868 0.213 RESID 390 (M): CA 58.402 58.402 59.246 -0.844 RESID 390 (M): CB 32.263 32.263 32.361 -0.098 RESID 390 (M): H 7.874 7.874 7.497 0.377 RESID 391 (K): N 118.764 118.764 120.599 -1.835 RESID 391 (K): HA 3.484 3.484 4.183 -0.699 RESID 391 (K): C 178.102 178.102 179.304 -1.202 RESID 391 (K): CA 60.070 60.070 59.914 0.156 RESID 391 (K): CB 32.468 32.468 32.022 0.446 RESID 391 (K): H 7.994 7.994 7.452 0.542 RESID 392 (R): N 118.974 118.974 119.713 -0.739 RESID 392 (R): HA 3.971 3.971 4.120 -0.149 RESID 392 (R): C 178.433 178.433 179.007 -0.574 RESID 392 (R): CA 59.485 59.485 58.645 0.840 RESID 392 (R): CB 30.282 30.282 29.573 0.709 RESID 392 (R): H 8.088 8.088 7.816 0.272 RESID 393 (Y): N 119.904 119.904 119.441 0.463 RESID 393 (Y): HA 4.017 4.017 4.067 -0.050 RESID 393 (Y): C 177.819 177.819 177.848 -0.029 RESID 393 (Y): CA 61.926 61.926 59.063 2.863 RESID 393 (Y): CB 39.373 39.373 37.037 2.336 RESID 393 (Y): H 8.058 8.058 7.971 0.087 RESID 394 (Y): N 119.418 119.418 121.073 -1.655 RESID 394 (Y): HA 4.167 4.167 4.378 -0.211 RESID 394 (Y): C 177.920 177.920 177.434 0.486 RESID 394 (Y): CA 61.764 61.764 59.929 1.835 RESID 394 (Y): CB 39.162 39.162 38.376 0.786 RESID 394 (Y): H 7.846 7.846 8.552 -0.706 RESID 395 (N): N 117.373 117.373 118.030 -0.657 RESID 395 (N): HA 4.414 4.414 3.986 0.428 RESID 395 (N): C 176.906 176.906 177.310 -0.404 RESID 395 (N): CA 55.691 55.691 56.774 -1.083 RESID 395 (N): CB 38.472 38.472 38.037 0.435 RESID 395 (N): H 8.499 8.499 8.143 0.356 RESID 396 (N): N 118.101 118.101 117.935 0.166 RESID 396 (N): HA 4.531 4.531 4.463 0.068 RESID 396 (N): C 176.450 176.450 177.525 -1.075 RESID 396 (N): CA 54.775 54.775 55.675 -0.900 RESID 396 (N): CB 38.543 38.543 38.488 0.055 RESID 396 (N): H 8.081 8.081 8.049 0.032 RESID 397 (Q): N 118.903 118.903 119.024 -0.121 RESID 397 (Q): HA 3.977 3.977 4.197 -0.220 RESID 397 (Q): C 176.907 176.907 178.174 -1.267 RESID 397 (Q): CA 56.815 56.815 57.984 -1.169 RESID 397 (Q): CB 28.610 28.610 28.625 -0.015 RESID 397 (Q): H 7.772 7.772 7.836 -0.064 RESID 398 (Q): N 118.101 118.101 117.134 0.967 RESID 398 (Q): HA 3.920 3.920 4.127 -0.207 RESID 398 (Q): C 176.321 176.321 176.789 -0.468 RESID 398 (Q): CA 56.554 56.554 57.265 -0.711 RESID 398 (Q): CB 28.650 28.650 29.117 -0.467 RESID 398 (Q): H 7.854 7.854 8.355 -0.501 N HA C CA CB H RESID 294 (E): 1.281 -0.097 -1.062 -1.193 -0.291 -0.323 RESID 295 (R): 2.222 0.091 -0.443 -1.063 0.482 -0.341 RESID 296 (N): 1.071 -0.037 -0.748 -1.382 0.072 -0.270 RESID 297 (E): 3.425 0.068 -0.691 -0.079 0.725 0.465 RESID 298 (V): -1.896 -0.083 -0.485 0.029 0.549 -0.734 RESID 299 (K): -1.529 -0.060 0.549 -0.223 -0.088 -0.063 RESID 300 (R): -0.040 -0.187 0.775 0.252 0.092 -0.165 RESID 301 (L): 3.039 -0.334 1.342 1.388 -0.227 -0.026 RESID 302 (L): -1.322 -0.319 -0.826 1.149 -1.063 0.620 RESID 303 (A): -2.211 0.090 -0.450 -1.294 -0.023 -0.735 RESID 304 (S): -0.009 -0.082 1.133 -0.470 0.033 -0.499 RESID 305 (R): 0.369 0.292 -0.736 -2.322 -0.404 0.505 RESID 306 (N): 2.509 0.104 -0.810 -0.533 0.208 0.153 RESID 307 (S): -0.902 -0.340 1.017 2.153 0.023 0.037 RESID 308 (K): -0.924 0.071 1.185 -0.262 -0.836 0.248 RESID 309 (E): -1.737 0.056 0.091 -0.892 0.411 0.057 RESID 310 (L): 0.798 -0.085 1.267 0.448 0.269 0.369 RESID 311 (E): -1.798 -0.016 -1.696 0.376 -0.567 0.114 RESID 312 (T): -11.774 -0.182 -1.070 -1.851 1.524 -0.509 RESID 313 (L): 1.896 0.242 1.293 -1.471 1.087 0.121 RESID 314 (I): 0.234 0.013 0.154 -0.028 0.148 0.308 RESID 315 (C): -3.010 0.789 -0.542 0.370 4.937 0.229 RESID 316 (L): -5.852 0.892 0.729 -1.951 3.348 -0.174 RESID 317 (F): -9.696 -1.198 ----- 1.838 -2.397 -1.418 RESID 318 (P): ----- 0.575 -0.076 -0.748 3.692 ----- RESID 319 (L): 3.007 0.010 0.962 -0.948 0.737 0.656 RESID 320 (S): 0.647 -0.113 -0.131 0.197 0.167 0.173 RESID 321 (D): 1.714 -0.158 0.589 0.233 -0.864 -0.063 RESID 322 (K): -0.671 -0.159 1.267 0.098 -1.040 0.156 RESID 323 (V): 3.273 -0.405 -2.074 2.797 -0.124 -0.249 RESID 324 (S): 3.937 0.163 ----- -1.291 -0.212 -1.005 RESID 325 (P): ----- -0.106 -0.215 0.705 -0.089 ----- RESID 326 (S): -2.124 -0.148 0.095 0.746 -0.131 -0.181 RESID 327 (L): 2.786 0.254 1.458 0.293 1.273 -0.492 RESID 328 (I): -0.714 -0.142 -1.238 -1.001 -0.485 0.161 RESID 329 (C): 3.190 -0.195 -0.983 0.295 -0.873 0.968 RESID 330 (Q): -1.288 0.095 -0.997 0.903 0.467 0.081 RESID 331 (F): 0.778 0.476 0.105 -0.760 0.624 -0.306 RESID 332 (L): -0.569 -0.101 -0.594 -0.011 -0.628 0.495 RESID 333 (Q): -1.585 0.385 -0.301 0.076 2.410 -0.311 RESID 334 (E): -2.600 0.046 -0.527 -0.167 0.969 0.658 RESID 335 (E): -2.268 0.163 -1.449 -0.157 -1.455 0.236 RESID 336 (I): -1.378 -0.234 -0.337 -2.631 -2.238 -0.874 RESID 337 (H): -4.280 0.203 0.503 0.348 -2.907 -1.018 RESID 338 (I): -1.328 0.504 -0.043 -2.051 0.480 0.584 RESID 339 (N): 1.826 -0.188 0.660 2.083 0.719 1.043 RESID 340 (E): 6.690 -0.224 1.070 1.123 0.664 0.098 RESID 341 (K): -1.118 -0.227 -0.424 0.040 -1.484 1.050 RESID 342 (D): -3.073 -0.025 -1.275 -1.312 -0.034 -0.674 RESID 343 (I): 0.724 -0.062 -0.732 -1.565 1.706 0.078 RESID 344 (R): -1.654 0.051 0.254 0.026 -0.719 0.127 RESID 345 (K): -1.036 -0.021 -0.913 -0.116 -0.099 0.017 RESID 346 (I): 0.573 -0.547 0.300 1.455 0.441 -0.060 RESID 347 (L): -0.974 0.043 0.946 -1.333 -1.111 0.700 RESID 348 (L): 0.567 -0.170 -0.077 0.971 -0.947 -0.266 RESID 349 (V): -3.691 0.025 0.804 -1.384 0.812 -0.085 RESID 350 (S): 3.935 -0.555 3.449 2.402 -0.892 0.436 RESID 351 (D): 0.224 -0.343 0.636 2.392 0.163 1.044 RESID 352 (F): -3.032 1.199 -0.684 -0.988 0.627 -0.354 RESID 353 (N): -2.008 0.210 1.184 0.744 0.757 -0.368 RESID 354 (G): -2.321 ----- 1.671 1.756 ----- -0.525 RESID 355 (A): -1.340 0.021 -0.609 0.996 1.174 0.291 RESID 356 (I): -5.347 -0.186 0.262 0.152 2.477 1.209 RESID 357 (I): -2.403 -0.321 -0.486 -0.163 -2.985 0.761 RESID 358 (I): -3.368 -0.480 0.804 1.001 -0.043 0.138 RESID 359 (F): 0.440 0.508 -1.444 -1.236 2.403 0.352 RESID 360 (R): -1.915 -0.246 0.245 0.860 -0.701 -0.560 RESID 361 (D): -0.427 0.034 -0.170 0.138 0.032 0.074 RESID 362 (S): -2.098 -0.037 0.051 -0.410 -0.082 0.367 RESID 363 (K): 4.307 0.156 0.790 -0.093 -0.724 -0.686 RESID 364 (F): 4.003 -0.237 1.492 1.385 0.827 0.820 RESID 365 (A): -2.647 -0.296 -1.188 0.347 0.178 -0.225 RESID 366 (A): -2.604 0.067 1.867 0.252 -0.422 -0.211 RESID 367 (K): -1.275 0.019 0.478 -0.323 -0.295 -0.399 RESID 368 (M): -0.862 0.265 0.284 -0.476 0.844 0.078 RESID 369 (L): -1.952 -0.187 0.476 0.719 0.456 0.286 RESID 370 (M): -0.870 0.091 0.026 0.132 0.301 -0.680 RESID 371 (I): 1.440 0.013 -0.399 0.649 0.470 0.120 RESID 372 (L): -2.087 -0.084 0.927 -0.789 -0.041 -0.010 RESID 373 (N): 0.939 -0.215 -1.001 0.835 -0.370 -0.831 RESID 374 (G): 10.058 ----- 0.313 0.020 ----- 0.798 RESID 375 (S): 1.266 -0.278 -2.093 1.887 -0.967 -0.294 RESID 376 (Q): -2.488 -0.329 0.108 -0.133 0.524 -0.274 RESID 377 (F): 0.340 -0.340 0.096 -1.055 -1.060 -0.076 RESID 378 (Q): 2.667 -0.073 0.759 0.277 -1.012 0.522 RESID 379 (G): 1.676 ----- -0.367 0.418 ----- 0.242 RESID 380 (K): 0.780 0.107 -0.087 -0.570 -0.327 -0.130 RESID 381 (V): 1.432 -0.876 0.332 1.912 -0.773 -0.027 RESID 382 (I): 1.300 -0.026 -0.792 -0.252 1.772 0.064 RESID 383 (R): -2.712 -0.158 -0.649 -0.898 -3.662 0.211 RESID 384 (S): -2.752 0.534 1.354 -2.632 0.521 -1.049 RESID 385 (G): -0.366 ----- -0.915 0.068 ----- -0.226 RESID 386 (T): -1.743 -0.031 -0.623 -0.396 1.040 1.085 RESID 387 (I): 3.822 -0.194 1.387 2.453 -0.178 1.162 RESID 388 (N): -1.731 -0.221 1.260 0.073 -1.086 0.287 RESID 389 (D): 1.086 0.046 0.083 0.671 -0.200 -0.638 RESID 390 (M): 5.598 -0.021 0.213 -0.844 -0.098 0.377 RESID 391 (K): -1.835 -0.699 -1.202 0.156 0.446 0.542 RESID 392 (R): -0.739 -0.149 -0.574 0.840 0.709 0.272 RESID 393 (Y): 0.463 -0.050 -0.029 2.863 2.336 0.087 RESID 394 (Y): -1.655 -0.211 0.486 1.835 0.786 -0.706 RESID 395 (N): -0.657 0.428 -0.404 -1.083 0.435 0.356 RESID 396 (N): 0.166 0.068 -1.075 -0.900 0.055 0.032 RESID 397 (Q): -0.121 -0.220 -1.267 -1.169 -0.015 -0.064 RESID 398 (Q): 0.967 -0.207 -0.468 -0.711 -0.467 -0.501 DATA CS_STAT_INFO N RMS: 2.889 ppm Count: 104 Average Difference: 0.317 +/- 2.885 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 110 Average Difference: 0.029 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 104 Average Difference: -0.012 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 106 Average Difference: -0.049 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 102 Average Difference: -0.088 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 104 Average Difference: -0.024 +/- 0.525 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 124.773 0.309 RESID 293 (L): HA 4.292 4.292 4.283 0.009 RESID 293 (L): C 177.442 177.442 177.031 0.411 RESID 293 (L): CA 55.523 55.523 54.097 1.426 RESID 293 (L): CB 42.516 42.516 43.184 -0.668 RESID 293 (L): H 8.321 8.321 8.181 0.140 RESID 294 (E): N 122.906 122.906 126.420 -3.514 RESID 294 (E): HA 4.069 4.069 3.795 0.274 RESID 294 (E): C 177.158 177.158 178.552 -1.394 RESID 294 (E): CA 58.307 58.307 60.094 -1.788 RESID 294 (E): CB 29.676 29.676 29.511 0.165 RESID 294 (E): H 8.521 8.521 8.827 -0.306 RESID 295 (R): N 120.270 120.270 116.227 4.043 RESID 295 (R): HA 4.131 4.131 4.085 0.046 RESID 295 (R): C 177.768 177.768 178.893 -1.125 RESID 295 (R): CA 58.082 58.082 58.993 -0.911 RESID 295 (R): CB 30.192 30.192 29.507 0.685 RESID 295 (R): H 8.327 8.327 8.522 -0.195 RESID 296 (N): N 118.639 118.639 119.223 -0.584 RESID 296 (N): HA 4.554 4.554 4.566 -0.012 RESID 296 (N): C 176.830 176.830 177.719 -0.889 RESID 296 (N): CA 54.901 54.901 56.253 -1.352 RESID 296 (N): CB 38.115 38.115 38.353 -0.238 RESID 296 (N): H 8.257 8.257 7.950 0.307 RESID 297 (E): N 123.935 123.935 120.405 3.530 RESID 297 (E): HA 4.266 4.266 4.127 0.139 RESID 297 (E): C 178.102 178.102 179.042 -0.940 RESID 297 (E): CA 58.897 58.897 59.722 -0.825 RESID 297 (E): CB 29.814 29.814 29.362 0.452 RESID 297 (E): H 8.185 8.185 7.955 0.230 RESID 298 (V): N 118.916 118.916 120.546 -1.630 RESID 298 (V): HA 3.399 3.399 3.646 -0.247 RESID 298 (V): C 177.131 177.131 177.649 -0.518 RESID 298 (V): CA 67.619 67.619 66.763 0.856 RESID 298 (V): CB 32.041 32.041 31.407 0.634 RESID 298 (V): H 8.095 8.095 8.602 -0.507 RESID 299 (K): N 117.791 117.791 120.120 -2.329 RESID 299 (K): HA 3.804 3.804 4.043 -0.239 RESID 299 (K): C 179.259 179.259 178.567 0.692 RESID 299 (K): CA 59.806 59.806 59.622 0.184 RESID 299 (K): CB 32.290 32.290 32.358 -0.068 RESID 299 (K): H 7.771 7.771 7.746 0.025 RESID 300 (R): N 119.032 119.032 119.607 -0.575 RESID 300 (R): HA 3.934 3.934 4.083 -0.149 RESID 300 (R): C 179.680 179.680 179.026 0.654 RESID 300 (R): CA 59.444 59.444 58.907 0.537 RESID 300 (R): CB 30.190 30.190 29.911 0.279 RESID 300 (R): H 7.834 7.834 8.245 -0.411 RESID 301 (L): N 120.881 120.881 117.520 3.361 RESID 301 (L): HA 3.890 3.890 4.146 -0.256 RESID 301 (L): C 178.937 178.937 177.743 1.194 RESID 301 (L): CA 58.067 58.067 56.562 1.505 RESID 301 (L): CB 42.051 42.051 42.090 -0.039 RESID 301 (L): H 8.147 8.147 8.094 0.053 RESID 302 (L): N 116.294 116.294 118.624 -2.330 RESID 302 (L): HA 3.874 3.874 4.030 -0.156 RESID 302 (L): C 177.360 177.360 178.104 -0.744 RESID 302 (L): CA 57.498 57.498 57.255 0.243 RESID 302 (L): CB 41.506 41.506 42.676 -1.170 RESID 302 (L): H 8.331 8.331 7.575 0.756 RESID 303 (A): N 117.998 117.998 118.936 -0.938 RESID 303 (A): HA 4.480 4.480 4.334 0.146 RESID 303 (A): C 177.554 177.554 177.829 -0.275 RESID 303 (A): CA 51.290 51.290 52.555 -1.265 RESID 303 (A): CB 19.810 19.810 19.428 0.382 RESID 303 (A): H 7.109 7.109 7.670 -0.561 RESID 304 (S): N 114.833 114.833 115.169 -0.336 RESID 304 (S): HA 4.175 4.175 4.221 -0.046 RESID 304 (S): C 175.762 175.762 174.604 1.158 RESID 304 (S): CA 59.344 59.344 59.785 -0.441 RESID 304 (S): CB 63.704 63.704 63.654 0.050 RESID 304 (S): H 7.265 7.265 7.886 -0.621 RESID 305 (R): N 125.370 125.370 124.432 0.938 RESID 305 (R): HA 4.555 4.555 4.308 0.247 RESID 305 (R): C 175.442 175.442 176.085 -0.643 RESID 305 (R): CA 54.847 54.847 56.008 -1.161 RESID 305 (R): CB 30.415 30.415 30.626 -0.211 RESID 305 (R): H 8.872 8.872 8.406 0.466 RESID 306 (N): N 120.536 120.536 117.838 2.698 RESID 306 (N): HA 4.774 4.774 4.697 0.077 RESID 306 (N): C 175.146 175.146 176.228 -1.082 RESID 306 (N): CA 52.434 52.434 52.869 -0.435 RESID 306 (N): CB 38.294 38.294 38.138 0.156 RESID 306 (N): H 8.367 8.367 7.970 0.397 RESID 307 (S): N 121.694 121.694 122.325 -0.631 RESID 307 (S): HA 4.090 4.090 4.325 -0.235 RESID 307 (S): C 175.970 175.970 175.394 0.576 RESID 307 (S): CA 61.484 61.484 60.134 1.350 RESID 307 (S): CB 62.850 62.850 63.057 -0.207 RESID 307 (S): H 8.656 8.656 8.652 0.004 RESID 308 (K): N 120.961 120.961 122.521 -1.560 RESID 308 (K): HA 4.115 4.115 4.328 -0.213 RESID 308 (K): C 178.999 178.999 178.231 0.768 RESID 308 (K): CA 58.606 58.606 58.925 -0.319 RESID 308 (K): CB 31.614 31.614 32.397 -0.783 RESID 308 (K): H 8.060 8.060 7.731 0.329 RESID 309 (E): N 118.377 118.377 119.797 -1.420 RESID 309 (E): HA 4.198 4.198 4.260 -0.062 RESID 309 (E): C 178.136 178.136 178.431 -0.295 RESID 309 (E): CA 57.939 57.939 59.072 -1.133 RESID 309 (E): CB 30.115 30.115 29.939 0.176 RESID 309 (E): H 7.520 7.520 7.618 -0.098 RESID 310 (L): N 118.101 118.101 117.056 1.045 RESID 310 (L): HA 4.168 4.168 4.188 -0.020 RESID 310 (L): C 179.112 179.112 178.055 1.057 RESID 310 (L): CA 56.583 56.583 56.684 -0.101 RESID 310 (L): CB 41.611 41.611 41.215 0.396 RESID 310 (L): H 7.741 7.741 7.420 0.321 RESID 311 (E): N 116.130 116.130 119.619 -3.489 RESID 311 (E): HA 4.342 4.342 4.137 0.205 RESID 311 (E): C 176.928 176.928 179.006 -2.078 RESID 311 (E): CA 58.216 58.216 58.675 -0.459 RESID 311 (E): CB 29.608 29.608 29.788 -0.180 RESID 311 (E): H 7.747 7.747 7.959 -0.212 RESID 312 (T): N 106.131 106.131 117.490 -11.359 RESID 312 (T): HA 4.182 4.182 4.026 0.156 RESID 312 (T): C 172.032 172.032 175.649 -3.617 RESID 312 (T): CA 61.539 61.539 65.826 -4.287 RESID 312 (T): CB 69.426 69.426 69.195 0.231 RESID 312 (T): H 7.446 7.446 7.817 -0.371 RESID 313 (L): N 120.178 120.178 116.410 3.768 RESID 313 (L): HA 5.869 5.869 4.951 0.918 RESID 313 (L): C 175.604 175.604 175.101 0.503 RESID 313 (L): CA 52.838 52.838 54.233 -1.395 RESID 313 (L): CB 46.851 46.851 44.720 2.131 RESID 313 (L): H 7.538 7.538 8.035 -0.497 RESID 314 (I): N 113.990 113.990 109.665 4.325 RESID 314 (I): HA 4.717 4.717 4.583 0.134 RESID 314 (I): C 173.530 173.530 173.618 -0.088 RESID 314 (I): CA 59.368 59.368 59.504 -0.136 RESID 314 (I): CB 42.319 42.319 41.368 0.951 RESID 314 (I): H 8.904 8.904 8.387 0.517 RESID 315 (C): N 117.755 117.755 119.092 -1.337 RESID 315 (C): HA 5.914 5.914 5.365 0.549 RESID 315 (C): C 174.153 174.153 174.494 -0.341 RESID 315 (C): CA 57.187 57.187 57.003 0.184 RESID 315 (C): CB 31.754 31.754 28.022 3.732 RESID 315 (C): H 9.021 9.021 9.019 0.002 RESID 316 (L): N 119.952 119.952 126.252 -6.300 RESID 316 (L): HA 5.363 5.363 4.744 0.619 RESID 316 (L): C 176.015 176.015 175.640 0.375 RESID 316 (L): CA 53.072 53.072 55.334 -2.262 RESID 316 (L): CB 45.891 45.891 42.940 2.951 RESID 316 (L): H 8.778 8.778 9.104 -0.326 RESID 317 (F): N 116.116 116.116 122.922 -6.806 RESID 317 (F): HA 4.158 4.158 5.037 -0.879 RESID 317 (F): CA 55.594 55.594 54.073 1.521 RESID 317 (F): CB 37.765 37.765 39.425 -1.661 RESID 317 (F): H 7.827 7.827 9.016 -1.189 RESID 318 (P): HA 5.322 5.322 4.707 0.615 RESID 318 (P): C 175.163 175.163 174.996 0.167 RESID 318 (P): CA 61.657 61.657 62.062 -0.404 RESID 318 (P): CB 34.356 34.356 30.759 3.598 RESID 319 (L): N 120.206 120.206 115.711 4.495 RESID 319 (L): HA 4.674 4.674 4.629 0.045 RESID 319 (L): C 176.806 176.806 175.860 0.946 RESID 319 (L): CA 52.817 52.817 53.867 -1.050 RESID 319 (L): CB 45.029 45.029 45.007 0.022 RESID 319 (L): H 8.365 8.365 7.329 1.036 RESID 320 (S): N 117.220 117.220 116.947 0.273 RESID 320 (S): HA 4.475 4.475 4.445 0.030 RESID 320 (S): C 174.677 174.677 175.624 -0.947 RESID 320 (S): CA 57.768 57.768 57.961 -0.193 RESID 320 (S): CB 64.118 64.118 64.196 -0.078 RESID 320 (S): H 8.652 8.652 8.363 0.289 RESID 321 (D): N 121.514 121.514 120.550 0.964 RESID 321 (D): HA 4.471 4.471 4.595 -0.124 RESID 321 (D): C 176.811 176.811 176.285 0.526 RESID 321 (D): CA 55.388 55.388 55.462 -0.074 RESID 321 (D): CB 40.060 40.060 40.748 -0.688 RESID 321 (D): H 8.587 8.587 8.669 -0.082 RESID 322 (K): N 117.990 117.990 119.083 -1.093 RESID 322 (K): HA 4.331 4.331 4.419 -0.088 RESID 322 (K): C 176.804 176.804 175.497 1.307 RESID 322 (K): CA 55.545 55.545 55.821 -0.276 RESID 322 (K): CB 31.942 31.942 32.991 -1.049 RESID 322 (K): H 8.053 8.053 8.102 -0.049 RESID 323 (V): N 119.570 119.570 116.605 2.965 RESID 323 (V): HA 3.922 3.922 4.510 -0.588 RESID 323 (V): C 173.362 173.362 175.391 -2.029 RESID 323 (V): CA 63.294 63.294 60.208 3.086 RESID 323 (V): CB 32.410 32.410 33.407 -0.998 RESID 323 (V): H 7.333 7.333 7.663 -0.330 RESID 324 (S): N 118.908 118.908 115.539 3.369 RESID 324 (S): HA 5.104 5.104 4.833 0.271 RESID 324 (S): CA 55.114 55.114 56.013 -0.899 RESID 324 (S): CB 64.522 64.522 65.052 -0.530 RESID 324 (S): H 7.099 7.099 8.158 -1.059 RESID 325 (P): HA 4.038 4.038 4.075 -0.037 RESID 325 (P): C 178.107 178.107 178.527 -0.420 RESID 325 (P): CA 66.275 66.275 65.793 0.482 RESID 325 (P): CB 31.873 31.873 31.836 0.037 RESID 326 (S): N 111.480 111.480 112.890 -1.410 RESID 326 (S): HA 4.179 4.179 4.248 -0.070 RESID 326 (S): C 176.897 176.897 176.902 -0.005 RESID 326 (S): CA 61.731 61.731 61.601 0.130 RESID 326 (S): CB 62.211 62.211 62.601 -0.390 RESID 326 (S): H 8.172 8.172 8.489 -0.317 RESID 327 (L): N 123.898 123.898 122.653 1.245 RESID 327 (L): HA 4.311 4.311 4.038 0.273 RESID 327 (L): C 180.292 180.292 178.898 1.394 RESID 327 (L): CA 57.921 57.921 57.524 0.397 RESID 327 (L): CB 42.694 42.694 41.574 1.120 RESID 327 (L): H 7.751 7.751 7.417 0.334 RESID 328 (I): N 119.411 119.411 120.374 -0.963 RESID 328 (I): HA 3.627 3.627 3.720 -0.093 RESID 328 (I): C 176.884 176.884 178.316 -1.432 RESID 328 (I): CA 65.153 65.153 66.304 -1.151 RESID 328 (I): CB 37.446 37.446 38.008 -0.562 RESID 328 (I): H 7.636 7.636 7.612 0.024 RESID 329 (C): N 120.430 120.430 117.864 2.566 RESID 329 (C): HA 3.743 3.743 3.873 -0.130 RESID 329 (C): C 176.205 176.205 177.007 -0.802 RESID 329 (C): CA 63.564 63.564 64.141 -0.577 RESID 329 (C): CB 26.285 26.285 27.342 -1.057 RESID 329 (C): H 8.640 8.640 7.567 1.073 RESID 330 (Q): N 118.263 118.263 119.453 -1.190 RESID 330 (Q): HA 4.099 4.099 3.993 0.106 RESID 330 (Q): C 177.445 177.445 178.382 -0.937 RESID 330 (Q): CA 59.496 59.496 58.560 0.936 RESID 330 (Q): CB 28.469 28.469 27.931 0.538 RESID 330 (Q): H 8.213 8.213 8.110 0.103 RESID 331 (F): N 121.411 121.411 120.607 0.804 RESID 331 (F): HA 4.661 4.661 4.108 0.553 RESID 331 (F): C 177.475 177.475 177.594 -0.119 RESID 331 (F): CA 60.181 60.181 61.142 -0.961 RESID 331 (F): CB 39.561 39.561 38.883 0.678 RESID 331 (F): H 7.806 7.806 8.075 -0.269 RESID 332 (L): N 119.016 119.016 120.303 -1.287 RESID 332 (L): HA 3.508 3.508 3.792 -0.284 RESID 332 (L): C 178.495 178.495 178.981 -0.486 RESID 332 (L): CA 57.545 57.545 58.840 -1.295 RESID 332 (L): CB 40.880 40.880 41.701 -0.821 RESID 332 (L): H 8.436 8.436 8.104 0.332 RESID 333 (Q): N 116.210 116.210 117.169 -0.959 RESID 333 (Q): HA 4.590 4.590 4.192 0.398 RESID 333 (Q): C 178.499 178.499 178.921 -0.422 RESID 333 (Q): CA 58.875 58.875 58.618 0.257 RESID 333 (Q): CB 30.846 30.846 28.432 2.414 RESID 333 (Q): H 8.236 8.236 8.418 -0.182 RESID 334 (E): N 117.050 117.050 120.011 -2.961 RESID 334 (E): HA 4.116 4.116 4.111 0.005 RESID 334 (E): C 177.407 177.407 177.998 -0.591 RESID 334 (E): CA 58.756 58.756 59.056 -0.300 RESID 334 (E): CB 30.518 30.518 29.733 0.785 RESID 334 (E): H 8.926 8.926 8.317 0.609 RESID 335 (E): N 114.950 114.950 116.980 -2.030 RESID 335 (E): HA 4.354 4.354 4.204 0.150 RESID 335 (E): C 176.873 176.873 178.462 -1.589 RESID 335 (E): CA 57.018 57.018 56.860 0.158 RESID 335 (E): CB 29.537 29.537 30.485 -0.948 RESID 335 (E): H 8.054 8.054 7.795 0.259 RESID 336 (I): N 115.649 115.649 117.782 -2.133 RESID 336 (I): HA 3.895 3.895 4.028 -0.133 RESID 336 (I): C 175.873 175.873 175.518 0.355 RESID 336 (I): CA 58.097 58.097 61.732 -3.635 RESID 336 (I): CB 35.077 35.077 38.549 -3.472 RESID 336 (I): H 6.749 6.749 7.601 -0.852 RESID 337 (H): N 111.685 111.685 116.368 -4.683 RESID 337 (H): HA 4.520 4.520 4.371 0.149 RESID 337 (H): C 174.787 174.787 174.230 0.557 RESID 337 (H): CA 56.387 56.387 56.109 0.278 RESID 337 (H): CB 24.947 24.947 27.815 -2.868 RESID 337 (H): H 6.652 6.652 7.692 -1.040 RESID 338 (I): N 118.069 118.069 119.928 -1.859 RESID 338 (I): HA 4.433 4.433 3.782 0.651 RESID 338 (I): C 175.031 175.031 174.735 0.296 RESID 338 (I): CA 60.737 60.737 62.945 -2.208 RESID 338 (I): CB 38.861 38.861 38.080 0.781 RESID 338 (I): H 7.963 7.963 7.403 0.560 RESID 339 (N): N 123.991 123.991 122.250 1.741 RESID 339 (N): HA 4.691 4.691 4.777 -0.086 RESID 339 (N): C 176.381 176.381 174.729 1.652 RESID 339 (N): CA 53.296 53.296 51.566 1.730 RESID 339 (N): CB 40.570 40.570 39.456 1.114 RESID 339 (N): H 9.222 9.222 7.792 1.430 RESID 340 (E): N 125.549 125.549 115.507 10.042 RESID 340 (E): HA 3.792 3.792 4.065 -0.273 RESID 340 (E): C 177.988 177.988 176.717 1.271 RESID 340 (E): CA 59.807 59.807 58.347 1.460 RESID 340 (E): CB 29.143 29.143 29.429 -0.286 RESID 340 (E): H 8.971 8.971 8.742 0.229 RESID 341 (K): N 116.019 116.019 116.471 -0.452 RESID 341 (K): HA 4.117 4.117 4.296 -0.179 RESID 341 (K): C 177.283 177.283 176.926 0.357 RESID 341 (K): CA 57.718 57.718 57.184 0.534 RESID 341 (K): CB 31.650 31.650 32.782 -1.131 RESID 341 (K): H 8.424 8.424 7.663 0.761 RESID 342 (D): N 117.576 117.576 117.371 0.205 RESID 342 (D): HA 4.444 4.444 4.845 -0.401 RESID 342 (D): C 175.454 175.454 175.100 0.354 RESID 342 (D): CA 56.002 56.002 54.789 1.213 RESID 342 (D): CB 41.937 41.937 42.895 -0.959 RESID 342 (D): H 7.908 7.908 8.071 -0.163 RESID 343 (I): N 120.515 120.515 118.222 2.293 RESID 343 (I): HA 3.875 3.875 4.680 -0.805 RESID 343 (I): C 174.966 174.966 175.682 -0.716 RESID 343 (I): CA 61.101 61.101 58.261 2.840 RESID 343 (I): CB 39.931 39.931 39.621 0.310 RESID 343 (I): H 7.480 7.480 7.438 0.042 RESID 344 (R): N 125.353 125.353 124.612 0.741 RESID 344 (R): HA 4.291 4.291 4.227 0.064 RESID 344 (R): C 176.642 176.642 176.250 0.392 RESID 344 (R): CA 57.550 57.550 57.894 -0.344 RESID 344 (R): CB 30.848 30.848 31.293 -0.445 RESID 344 (R): H 9.063 9.063 9.032 0.031 RESID 345 (K): N 116.212 116.212 115.197 1.015 RESID 345 (K): HA 4.417 4.417 4.342 0.075 RESID 345 (K): C 173.004 173.004 173.419 -0.415 RESID 345 (K): CA 55.873 55.873 56.287 -0.414 RESID 345 (K): CB 36.582 36.582 35.149 1.433 RESID 345 (K): H 7.569 7.569 7.589 -0.020 RESID 346 (I): N 122.685 122.685 123.996 -1.311 RESID 346 (I): HA 4.731 4.731 4.944 -0.213 RESID 346 (I): C 174.163 174.163 173.697 0.466 RESID 346 (I): CA 60.843 60.843 59.340 1.503 RESID 346 (I): CB 40.816 40.816 39.825 0.991 RESID 346 (I): H 8.229 8.229 8.314 -0.085 RESID 347 (L): N 126.095 126.095 128.628 -2.533 RESID 347 (L): HA 4.775 4.775 4.777 -0.002 RESID 347 (L): C 175.764 175.764 175.177 0.587 RESID 347 (L): CA 52.746 52.746 53.436 -0.690 RESID 347 (L): CB 45.364 45.364 45.020 0.344 RESID 347 (L): H 9.279 9.279 8.859 0.420 RESID 348 (L): N 122.946 122.946 122.557 0.389 RESID 348 (L): HA 4.338 4.338 4.491 -0.153 RESID 348 (L): C 176.476 176.476 176.333 0.143 RESID 348 (L): CA 55.221 55.221 54.267 0.954 RESID 348 (L): CB 41.496 41.496 42.651 -1.155 RESID 348 (L): H 8.925 8.925 8.948 -0.023 RESID 349 (V): N 123.378 123.378 126.695 -3.317 RESID 349 (V): HA 4.385 4.385 4.496 -0.111 RESID 349 (V): C 176.335 176.335 174.982 1.353 RESID 349 (V): CA 59.595 59.595 61.672 -2.077 RESID 349 (V): CB 31.100 31.100 30.369 0.732 RESID 349 (V): H 8.637 8.637 8.169 0.468 RESID 350 (S): N 124.152 124.152 118.064 6.088 RESID 350 (S): HA 3.907 3.907 4.669 -0.762 RESID 350 (S): C 177.518 177.518 174.300 3.218 RESID 350 (S): CA 62.261 62.261 58.565 3.696 RESID 350 (S): CB 62.301 62.301 63.732 -1.431 RESID 350 (S): H 8.755 8.755 8.604 0.151 RESID 351 (D): N 119.224 119.224 122.016 -2.792 RESID 351 (D): HA 3.964 3.964 4.499 -0.535 RESID 351 (D): C 174.721 174.721 174.086 0.635 RESID 351 (D): CA 56.162 56.162 53.704 2.458 RESID 351 (D): CB 40.102 40.102 40.211 -0.109 RESID 351 (D): H 9.011 9.011 8.268 0.743 RESID 352 (F): N 110.179 110.179 113.110 -2.931 RESID 352 (F): HA 3.983 3.983 4.570 -0.587 RESID 352 (F): C 173.268 173.268 173.857 -0.589 RESID 352 (F): CA 56.221 56.221 55.563 0.658 RESID 352 (F): CB 39.789 39.789 37.125 2.664 RESID 352 (F): H 6.702 6.702 7.186 -0.484 RESID 353 (N): N 114.980 114.980 118.831 -3.851 RESID 353 (N): HA 4.665 4.665 4.325 0.340 RESID 353 (N): C 174.360 174.360 174.314 0.046 RESID 353 (N): CA 54.158 54.158 54.639 -0.480 RESID 353 (N): CB 37.889 37.889 36.944 0.945 RESID 353 (N): H 7.708 7.708 8.321 -0.613 RESID 354 (G): N 102.117 102.117 105.686 -3.569 RESID 354 (G): C 173.093 173.093 171.571 1.522 RESID 354 (G): CA 45.413 45.413 45.182 0.230 RESID 354 (G): H 7.722 7.722 8.150 -0.428 RESID 355 (A): N 120.262 120.262 121.704 -1.442 RESID 355 (A): HA 5.055 5.055 4.977 0.078 RESID 355 (A): C 174.731 174.731 175.018 -0.287 RESID 355 (A): CA 51.429 51.429 51.435 -0.006 RESID 355 (A): CB 22.924 22.924 21.781 1.143 RESID 355 (A): H 8.785 8.785 8.500 0.285 RESID 356 (I): N 121.244 121.244 126.718 -5.474 RESID 356 (I): HA 4.711 4.711 4.785 -0.074 RESID 356 (I): C 174.154 174.154 173.718 0.436 RESID 356 (I): CA 60.570 60.570 60.657 -0.087 RESID 356 (I): CB 41.943 41.943 39.485 2.458 RESID 356 (I): H 9.390 9.390 8.244 1.146 RESID 357 (I): N 127.255 127.255 129.452 -2.197 RESID 357 (I): HA 4.433 4.433 4.830 -0.397 RESID 357 (I): C 174.004 174.004 174.708 -0.704 RESID 357 (I): CA 59.826 59.826 60.117 -0.291 RESID 357 (I): CB 38.965 38.965 42.450 -3.485 RESID 357 (I): H 9.291 9.291 8.748 0.543 RESID 358 (I): N 124.623 124.623 126.477 -1.854 RESID 358 (I): HA 4.293 4.293 4.456 -0.163 RESID 358 (I): C 176.052 176.052 176.015 0.037 RESID 358 (I): CA 61.079 61.079 60.619 0.460 RESID 358 (I): CB 38.373 38.373 36.907 1.466 RESID 358 (I): H 8.681 8.681 8.175 0.506 RESID 359 (F): N 126.100 126.100 125.652 0.448 RESID 359 (F): HA 5.130 5.130 4.270 0.860 RESID 359 (F): C 175.355 175.355 177.449 -2.094 RESID 359 (F): CA 58.156 58.156 63.031 -4.875 RESID 359 (F): CB 41.592 41.592 39.187 2.405 RESID 359 (F): H 9.086 9.086 8.707 0.379 RESID 360 (R): N 115.935 115.935 113.847 2.088 RESID 360 (R): HA 4.068 4.068 4.493 -0.425 RESID 360 (R): C 175.099 175.099 174.504 0.595 RESID 360 (R): CA 58.594 58.594 56.561 2.033 RESID 360 (R): CB 30.664 30.664 33.628 -2.964 RESID 360 (R): H 8.268 8.268 8.698 -0.430 RESID 361 (D): N 113.892 113.892 116.965 -3.073 RESID 361 (D): HA 4.880 4.880 4.779 0.101 RESID 361 (D): C 176.087 176.087 176.122 -0.035 RESID 361 (D): CA 53.329 53.329 52.760 0.569 RESID 361 (D): CB 44.131 44.131 43.448 0.683 RESID 361 (D): H 7.673 7.673 7.925 -0.252 RESID 362 (S): N 118.590 118.590 118.627 -0.037 RESID 362 (S): HA 4.310 4.310 4.275 0.035 RESID 362 (S): C 176.600 176.600 176.243 0.357 RESID 362 (S): CA 60.739 60.739 61.662 -0.923 RESID 362 (S): CB 62.872 62.872 63.232 -0.360 RESID 362 (S): H 9.103 9.103 8.871 0.232 RESID 363 (K): N 125.872 125.872 120.314 5.558 RESID 363 (K): HA 4.134 4.134 4.010 0.124 RESID 363 (K): C 179.386 179.386 179.029 0.357 RESID 363 (K): CA 59.283 59.283 59.163 0.120 RESID 363 (K): CB 31.491 31.491 32.455 -0.964 RESID 363 (K): H 8.332 8.332 8.022 0.310 RESID 364 (F): N 123.145 123.145 120.319 2.826 RESID 364 (F): HA 3.968 3.968 4.243 -0.275 RESID 364 (F): C 177.819 177.819 176.717 1.102 RESID 364 (F): CA 61.588 61.588 59.642 1.946 RESID 364 (F): CB 39.963 39.963 39.000 0.963 RESID 364 (F): H 8.482 8.482 8.314 0.168 RESID 365 (A): N 119.451 119.451 122.231 -2.780 RESID 365 (A): HA 3.396 3.396 3.594 -0.198 RESID 365 (A): C 178.100 178.100 179.206 -1.106 RESID 365 (A): CA 55.584 55.584 55.208 0.376 RESID 365 (A): CB 18.265 18.265 17.826 0.439 RESID 365 (A): H 7.835 7.835 8.568 -0.733 RESID 366 (A): N 117.626 117.626 120.230 -2.604 RESID 366 (A): HA 4.033 4.033 4.060 -0.027 RESID 366 (A): C 180.569 180.569 179.159 1.410 RESID 366 (A): CA 54.996 54.996 54.634 0.362 RESID 366 (A): CB 18.040 18.040 18.322 -0.282 RESID 366 (A): H 7.680 7.680 7.669 0.011 RESID 367 (K): N 118.273 118.273 119.774 -1.501 RESID 367 (K): HA 3.998 3.998 3.971 0.027 RESID 367 (K): C 178.964 178.964 178.458 0.506 RESID 367 (K): CA 58.803 58.803 59.212 -0.409 RESID 367 (K): CB 32.106 32.106 32.536 -0.430 RESID 367 (K): H 7.302 7.302 7.729 -0.427 RESID 368 (M): N 117.578 117.578 118.950 -1.372 RESID 368 (M): HA 4.273 4.273 3.946 0.327 RESID 368 (M): C 178.167 178.167 177.580 0.587 RESID 368 (M): CA 55.734 55.734 56.680 -0.946 RESID 368 (M): CB 32.382 32.382 31.406 0.976 RESID 368 (M): H 7.785 7.785 7.843 -0.058 RESID 369 (L): N 120.984 120.984 121.679 -0.695 RESID 369 (L): HA 3.786 3.786 3.758 0.028 RESID 369 (L): C 179.060 179.060 178.931 0.129 RESID 369 (L): CA 59.377 59.377 58.263 1.115 RESID 369 (L): CB 42.354 42.354 41.797 0.557 RESID 369 (L): H 8.197 8.197 7.542 0.655 RESID 370 (M): N 114.071 114.071 114.985 -0.914 RESID 370 (M): HA 4.277 4.277 4.157 0.120 RESID 370 (M): C 178.184 178.184 178.104 0.080 RESID 370 (M): CA 57.627 57.627 57.665 -0.038 RESID 370 (M): CB 32.543 32.543 32.326 0.217 RESID 370 (M): H 7.018 7.018 7.769 -0.751 RESID 371 (I): N 118.056 118.056 115.853 2.203 RESID 371 (I): HA 3.885 3.885 3.934 -0.049 RESID 371 (I): C 177.491 177.491 176.931 0.560 RESID 371 (I): CA 63.571 63.571 62.799 0.772 RESID 371 (I): CB 38.716 38.716 38.339 0.377 RESID 371 (I): H 7.615 7.615 7.499 0.116 RESID 372 (L): N 116.858 116.858 118.814 -1.956 RESID 372 (L): HA 4.100 4.100 4.424 -0.324 RESID 372 (L): C 178.360 178.360 176.644 1.716 RESID 372 (L): CA 55.929 55.929 55.739 0.190 RESID 372 (L): CB 42.309 42.309 43.793 -1.484 RESID 372 (L): H 8.160 8.160 7.941 0.219 RESID 373 (N): N 117.015 117.015 117.050 -0.035 RESID 373 (N): HA 4.348 4.348 4.774 -0.426 RESID 373 (N): C 175.671 175.671 174.476 1.195 RESID 373 (N): CA 55.793 55.793 53.978 1.815 RESID 373 (N): CB 38.434 38.434 38.586 -0.152 RESID 373 (N): H 7.058 7.058 8.021 -0.963 RESID 374 (G): N 116.878 116.878 109.649 7.229 RESID 374 (G): C 174.602 174.602 173.784 0.818 RESID 374 (G): CA 45.842 45.842 45.495 0.347 RESID 374 (G): H 9.053 9.053 8.244 0.809 RESID 375 (S): N 116.615 116.615 115.964 0.651 RESID 375 (S): HA 4.407 4.407 4.785 -0.378 RESID 375 (S): C 171.580 171.580 173.572 -1.992 RESID 375 (S): CA 59.280 59.280 56.896 2.384 RESID 375 (S): CB 64.303 64.303 65.043 -0.740 RESID 375 (S): H 7.666 7.666 8.139 -0.473 RESID 376 (Q): N 117.824 117.824 119.312 -1.488 RESID 376 (Q): HA 4.893 4.893 5.217 -0.324 RESID 376 (Q): C 175.033 175.033 174.984 0.049 RESID 376 (Q): CA 54.885 54.885 55.118 -0.233 RESID 376 (Q): CB 30.733 30.733 32.354 -1.621 RESID 376 (Q): H 8.381 8.381 8.416 -0.035 RESID 377 (F): N 124.095 124.095 124.490 -0.395 RESID 377 (F): HA 4.472 4.472 4.623 -0.151 RESID 377 (F): C 174.760 174.760 174.138 0.622 RESID 377 (F): CA 56.009 56.009 58.415 -2.406 RESID 377 (F): CB 41.519 41.519 41.566 -0.047 RESID 377 (F): H 8.974 8.974 9.083 -0.109 RESID 378 (Q): N 126.108 126.108 125.329 0.779 RESID 378 (Q): HA 3.505 3.505 3.729 -0.224 RESID 378 (Q): C 176.162 176.162 175.482 0.680 RESID 378 (Q): CA 56.570 56.570 56.854 -0.284 RESID 378 (Q): CB 26.070 26.070 26.584 -0.514 RESID 378 (Q): H 9.139 9.139 8.867 0.272 RESID 379 (G): N 103.132 103.132 102.887 0.245 RESID 379 (G): C 173.587 173.587 173.660 -0.073 RESID 379 (G): CA 45.382 45.382 45.156 0.226 RESID 379 (G): H 8.580 8.580 8.215 0.365 RESID 380 (K): N 119.783 119.783 118.836 0.947 RESID 380 (K): HA 4.697 4.697 4.663 0.034 RESID 380 (K): C 174.500 174.500 174.616 -0.116 RESID 380 (K): CA 54.019 54.019 54.092 -0.073 RESID 380 (K): CB 35.919 35.919 35.596 0.323 RESID 380 (K): H 7.457 7.457 7.516 -0.059 RESID 381 (V): N 121.517 121.517 121.181 0.336 RESID 381 (V): HA 4.294 4.294 4.698 -0.404 RESID 381 (V): C 176.729 176.729 175.362 1.367 RESID 381 (V): CA 63.176 63.176 61.673 1.503 RESID 381 (V): CB 32.073 32.073 32.776 -0.703 RESID 381 (V): H 8.256 8.256 8.495 -0.239 RESID 382 (I): N 124.746 124.746 124.621 0.125 RESID 382 (I): HA 4.533 4.533 4.892 -0.359 RESID 382 (I): C 173.501 173.501 174.359 -0.858 RESID 382 (I): CA 59.249 59.249 59.826 -0.577 RESID 382 (I): CB 41.995 41.995 38.493 3.502 RESID 382 (I): H 8.788 8.788 8.313 0.475 RESID 383 (R): N 119.723 119.723 124.959 -5.236 RESID 383 (R): HA 4.608 4.608 4.956 -0.348 RESID 383 (R): C 173.979 173.979 174.461 -0.482 RESID 383 (R): CA 53.178 53.178 53.719 -0.541 RESID 383 (R): CB 31.724 31.724 33.938 -2.214 RESID 383 (R): H 8.500 8.500 8.592 -0.092 RESID 384 (S): N 110.386 110.386 113.492 -3.106 RESID 384 (S): HA 5.685 5.685 5.086 0.599 RESID 384 (S): C 174.791 174.791 173.389 1.402 RESID 384 (S): CA 54.419 54.419 56.744 -2.325 RESID 384 (S): CB 67.147 67.147 66.485 0.662 RESID 384 (S): H 7.700 7.700 8.136 -0.436 RESID 385 (G): N 106.738 106.738 106.020 0.718 RESID 385 (G): C 171.619 171.619 172.607 -0.988 RESID 385 (G): CA 45.904 45.904 45.889 0.014 RESID 385 (G): H 8.360 8.360 8.399 -0.039 RESID 386 (T): N 111.493 111.493 112.896 -1.403 RESID 386 (T): HA 4.604 4.604 4.676 -0.072 RESID 386 (T): C 175.600 175.600 175.828 -0.228 RESID 386 (T): CA 60.901 60.901 60.410 0.491 RESID 386 (T): CB 71.709 71.709 71.465 0.244 RESID 386 (T): H 9.274 9.274 7.943 1.331 RESID 387 (I): N 121.293 121.293 116.561 4.732 RESID 387 (I): HA 3.881 3.881 4.063 -0.182 RESID 387 (I): C 178.109 178.109 177.417 0.692 RESID 387 (I): CA 65.826 65.826 64.199 1.627 RESID 387 (I): CB 37.717 37.717 37.916 -0.199 RESID 387 (I): H 9.339 9.339 8.100 1.239 RESID 388 (N): N 117.358 117.358 118.556 -1.198 RESID 388 (N): HA 4.224 4.224 4.338 -0.114 RESID 388 (N): C 178.040 178.040 176.938 1.102 RESID 388 (N): CA 56.205 56.205 56.506 -0.301 RESID 388 (N): CB 37.719 37.719 38.266 -0.547 RESID 388 (N): H 8.162 8.162 8.101 0.061 RESID 389 (D): N 121.336 121.336 120.205 1.131 RESID 389 (D): HA 4.236 4.236 4.041 0.195 RESID 389 (D): C 177.813 177.813 177.607 0.206 RESID 389 (D): CA 57.639 57.639 56.537 1.102 RESID 389 (D): CB 40.497 40.497 40.395 0.102 RESID 389 (D): H 7.865 7.865 8.184 -0.319 RESID 390 (M): N 122.932 122.932 117.840 5.092 RESID 390 (M): HA 4.499 4.499 3.753 0.746 RESID 390 (M): C 178.081 178.081 177.731 0.350 RESID 390 (M): CA 58.402 58.402 58.784 -0.382 RESID 390 (M): CB 32.263 32.263 32.562 -0.299 RESID 390 (M): H 7.874 7.874 7.255 0.619 RESID 391 (K): N 118.764 118.764 120.365 -1.601 RESID 391 (K): HA 3.484 3.484 4.228 -0.744 RESID 391 (K): C 178.102 178.102 179.543 -1.441 RESID 391 (K): CA 60.070 60.070 59.077 0.993 RESID 391 (K): CB 32.468 32.468 31.786 0.682 RESID 391 (K): H 7.994 7.994 8.028 -0.034 RESID 392 (R): N 118.974 118.974 120.113 -1.139 RESID 392 (R): HA 3.971 3.971 4.112 -0.141 RESID 392 (R): C 178.433 178.433 178.800 -0.367 RESID 392 (R): CA 59.485 59.485 58.532 0.953 RESID 392 (R): CB 30.282 30.282 29.653 0.629 RESID 392 (R): H 8.088 8.088 8.194 -0.106 RESID 393 (Y): N 119.904 119.904 119.778 0.126 RESID 393 (Y): HA 4.017 4.017 4.235 -0.218 RESID 393 (Y): C 177.819 177.819 178.641 -0.822 RESID 393 (Y): CA 61.926 61.926 59.517 2.409 RESID 393 (Y): CB 39.373 39.373 37.573 1.800 RESID 393 (Y): H 8.058 8.058 7.899 0.159 RESID 394 (Y): N 119.418 119.418 120.481 -1.063 RESID 394 (Y): HA 4.167 4.167 4.290 -0.123 RESID 394 (Y): C 177.920 177.920 177.292 0.628 RESID 394 (Y): CA 61.764 61.764 60.806 0.958 RESID 394 (Y): CB 39.162 39.162 38.360 0.802 RESID 394 (Y): H 7.846 7.846 8.853 -1.007 RESID 395 (N): N 117.373 117.373 117.949 -0.576 RESID 395 (N): HA 4.414 4.414 3.967 0.447 RESID 395 (N): C 176.906 176.906 177.373 -0.467 RESID 395 (N): CA 55.691 55.691 56.509 -0.818 RESID 395 (N): CB 38.472 38.472 38.087 0.385 RESID 395 (N): H 8.499 8.499 8.155 0.344 RESID 396 (N): N 118.101 118.101 118.043 0.058 RESID 396 (N): HA 4.531 4.531 4.468 0.063 RESID 396 (N): C 176.450 176.450 176.412 0.038 RESID 396 (N): CA 54.775 54.775 55.875 -1.100 RESID 396 (N): CB 38.543 38.543 38.507 0.036 RESID 396 (N): H 8.081 8.081 8.256 -0.175 RESID 397 (Q): N 118.903 118.903 118.437 0.466 RESID 397 (Q): HA 3.977 3.977 4.286 -0.309 RESID 397 (Q): C 176.907 176.907 177.178 -0.271 RESID 397 (Q): CA 56.815 56.815 57.862 -1.047 RESID 397 (Q): CB 28.610 28.610 28.810 -0.200 RESID 397 (Q): H 7.772 7.772 7.413 0.359 RESID 398 (Q): N 118.101 118.101 118.049 0.052 RESID 398 (Q): HA 3.920 3.920 4.110 -0.190 RESID 398 (Q): C 176.321 176.321 176.951 -0.630 RESID 398 (Q): CA 56.554 56.554 57.160 -0.606 RESID 398 (Q): CB 28.650 28.650 29.220 -0.570 RESID 398 (Q): H 7.854 7.854 8.084 -0.230 N HA C CA CB H RESID 294 (E): -3.514 0.274 -1.394 -1.788 0.165 -0.306 RESID 295 (R): 4.043 0.046 -1.125 -0.911 0.685 -0.195 RESID 296 (N): -0.584 -0.012 -0.889 -1.352 -0.238 0.307 RESID 297 (E): 3.530 0.139 -0.940 -0.825 0.452 0.230 RESID 298 (V): -1.630 -0.247 -0.518 0.856 0.634 -0.507 RESID 299 (K): -2.329 -0.239 0.692 0.184 -0.068 0.025 RESID 300 (R): -0.575 -0.149 0.654 0.537 0.279 -0.411 RESID 301 (L): 3.361 -0.256 1.194 1.505 -0.039 0.053 RESID 302 (L): -2.330 -0.156 -0.744 0.243 -1.170 0.756 RESID 303 (A): -0.938 0.146 -0.275 -1.265 0.382 -0.561 RESID 304 (S): -0.336 -0.046 1.158 -0.441 0.050 -0.621 RESID 305 (R): 0.938 0.247 -0.643 -1.161 -0.211 0.466 RESID 306 (N): 2.698 0.077 -1.082 -0.435 0.156 0.397 RESID 307 (S): -0.631 -0.235 0.576 1.350 -0.207 0.004 RESID 308 (K): -1.560 -0.213 0.768 -0.319 -0.783 0.329 RESID 309 (E): -1.420 -0.062 -0.295 -1.133 0.176 -0.098 RESID 310 (L): 1.045 -0.020 1.057 -0.101 0.396 0.321 RESID 311 (E): -3.489 0.205 -2.078 -0.459 -0.180 -0.212 RESID 312 (T): -11.359 0.156 -3.617 -4.287 0.231 -0.371 RESID 313 (L): 3.768 0.918 0.503 -1.395 2.131 -0.497 RESID 314 (I): 4.325 0.134 -0.088 -0.136 0.951 0.517 RESID 315 (C): -1.337 0.549 -0.341 0.184 3.732 0.002 RESID 316 (L): -6.300 0.619 0.375 -2.262 2.951 -0.326 RESID 317 (F): -6.806 -0.879 ----- 1.521 -1.661 -1.189 RESID 318 (P): ----- 0.615 0.167 -0.404 3.598 ----- RESID 319 (L): 4.495 0.045 0.946 -1.050 0.022 1.036 RESID 320 (S): 0.273 0.030 -0.947 -0.193 -0.078 0.289 RESID 321 (D): 0.964 -0.124 0.526 -0.074 -0.688 -0.082 RESID 322 (K): -1.093 -0.088 1.307 -0.276 -1.049 -0.049 RESID 323 (V): 2.965 -0.588 -2.029 3.086 -0.998 -0.330 RESID 324 (S): 3.369 0.271 ----- -0.899 -0.530 -1.059 RESID 325 (P): ----- -0.037 -0.420 0.482 0.037 ----- RESID 326 (S): -1.410 -0.070 -0.005 0.130 -0.390 -0.317 RESID 327 (L): 1.245 0.273 1.394 0.397 1.120 0.334 RESID 328 (I): -0.963 -0.093 -1.432 -1.151 -0.562 0.024 RESID 329 (C): 2.566 -0.130 -0.802 -0.577 -1.057 1.073 RESID 330 (Q): -1.190 0.106 -0.937 0.936 0.538 0.103 RESID 331 (F): 0.804 0.553 -0.119 -0.961 0.678 -0.269 RESID 332 (L): -1.287 -0.284 -0.486 -1.295 -0.821 0.332 RESID 333 (Q): -0.959 0.398 -0.422 0.257 2.414 -0.182 RESID 334 (E): -2.961 0.005 -0.591 -0.300 0.785 0.609 RESID 335 (E): -2.030 0.150 -1.589 0.158 -0.948 0.259 RESID 336 (I): -2.133 -0.133 0.355 -3.635 -3.472 -0.852 RESID 337 (H): -4.683 0.149 0.557 0.278 -2.868 -1.040 RESID 338 (I): -1.859 0.651 0.296 -2.208 0.781 0.560 RESID 339 (N): 1.741 -0.086 1.652 1.730 1.114 1.430 RESID 340 (E): 10.042 -0.273 1.271 1.460 -0.286 0.229 RESID 341 (K): -0.452 -0.179 0.357 0.534 -1.131 0.761 RESID 342 (D): 0.205 -0.401 0.354 1.213 -0.959 -0.163 RESID 343 (I): 2.293 -0.805 -0.716 2.840 0.310 0.042 RESID 344 (R): 0.741 0.064 0.392 -0.344 -0.445 0.031 RESID 345 (K): 1.015 0.075 -0.415 -0.414 1.433 -0.020 RESID 346 (I): -1.311 -0.213 0.466 1.503 0.991 -0.085 RESID 347 (L): -2.533 -0.002 0.587 -0.690 0.344 0.420 RESID 348 (L): 0.389 -0.153 0.143 0.954 -1.155 -0.023 RESID 349 (V): -3.317 -0.111 1.353 -2.077 0.732 0.468 RESID 350 (S): 6.088 -0.762 3.218 3.696 -1.431 0.151 RESID 351 (D): -2.792 -0.535 0.635 2.458 -0.109 0.743 RESID 352 (F): -2.931 -0.587 -0.589 0.658 2.664 -0.484 RESID 353 (N): -3.851 0.340 0.046 -0.480 0.945 -0.613 RESID 354 (G): -3.569 ----- 1.522 0.230 ----- -0.428 RESID 355 (A): -1.442 0.078 -0.287 -0.006 1.143 0.285 RESID 356 (I): -5.474 -0.074 0.436 -0.087 2.458 1.146 RESID 357 (I): -2.197 -0.397 -0.704 -0.291 -3.485 0.543 RESID 358 (I): -1.854 -0.163 0.037 0.460 1.466 0.506 RESID 359 (F): 0.448 0.860 -2.094 -4.875 2.405 0.379 RESID 360 (R): 2.088 -0.425 0.595 2.033 -2.964 -0.430 RESID 361 (D): -3.073 0.101 -0.035 0.569 0.683 -0.252 RESID 362 (S): -0.037 0.035 0.357 -0.923 -0.360 0.232 RESID 363 (K): 5.558 0.124 0.357 0.120 -0.964 0.310 RESID 364 (F): 2.826 -0.275 1.102 1.946 0.963 0.168 RESID 365 (A): -2.780 -0.198 -1.106 0.376 0.439 -0.733 RESID 366 (A): -2.604 -0.027 1.410 0.362 -0.282 0.011 RESID 367 (K): -1.501 0.027 0.506 -0.409 -0.430 -0.427 RESID 368 (M): -1.372 0.327 0.587 -0.946 0.976 -0.058 RESID 369 (L): -0.695 0.028 0.129 1.115 0.557 0.655 RESID 370 (M): -0.914 0.120 0.080 -0.038 0.217 -0.751 RESID 371 (I): 2.203 -0.049 0.560 0.772 0.377 0.116 RESID 372 (L): -1.956 -0.324 1.716 0.190 -1.484 0.219 RESID 373 (N): -0.035 -0.426 1.195 1.815 -0.152 -0.963 RESID 374 (G): 7.229 ----- 0.818 0.347 ----- 0.809 RESID 375 (S): 0.651 -0.378 -1.992 2.384 -0.740 -0.473 RESID 376 (Q): -1.488 -0.324 0.049 -0.233 -1.621 -0.035 RESID 377 (F): -0.395 -0.151 0.622 -2.406 -0.047 -0.109 RESID 378 (Q): 0.779 -0.224 0.680 -0.284 -0.514 0.272 RESID 379 (G): 0.245 ----- -0.073 0.226 ----- 0.365 RESID 380 (K): 0.947 0.034 -0.116 -0.073 0.323 -0.059 RESID 381 (V): 0.336 -0.404 1.367 1.503 -0.703 -0.239 RESID 382 (I): 0.125 -0.359 -0.858 -0.577 3.502 0.475 RESID 383 (R): -5.236 -0.348 -0.482 -0.541 -2.214 -0.092 RESID 384 (S): -3.106 0.599 1.402 -2.325 0.662 -0.436 RESID 385 (G): 0.718 ----- -0.988 0.014 ----- -0.039 RESID 386 (T): -1.403 -0.072 -0.228 0.491 0.244 1.331 RESID 387 (I): 4.732 -0.182 0.692 1.627 -0.199 1.239 RESID 388 (N): -1.198 -0.114 1.102 -0.301 -0.547 0.061 RESID 389 (D): 1.131 0.195 0.206 1.102 0.102 -0.319 RESID 390 (M): 5.092 0.746 0.350 -0.382 -0.299 0.619 RESID 391 (K): -1.601 -0.744 -1.441 0.993 0.682 -0.034 RESID 392 (R): -1.139 -0.141 -0.367 0.953 0.629 -0.106 RESID 393 (Y): 0.126 -0.218 -0.822 2.409 1.800 0.159 RESID 394 (Y): -1.063 -0.123 0.628 0.958 0.802 -1.007 RESID 395 (N): -0.576 0.447 -0.467 -0.818 0.385 0.344 RESID 396 (N): 0.058 0.063 0.038 -1.100 0.036 -0.175 RESID 397 (Q): 0.466 -0.309 -0.271 -1.047 -0.200 0.359 RESID 398 (Q): 0.052 -0.190 -0.630 -0.606 -0.570 -0.230 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 104 Average Difference: 0.294 +/- 2.992 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 110 Average Difference: 0.005 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 104 Average Difference: -0.033 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 1.380 ppm Count: 106 Average Difference: -0.000 +/- 1.386 ppm DATA CS_STAT_INFO CB RMS: 1.300 ppm Count: 102 Average Difference: -0.105 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 104 Average Difference: -0.046 +/- 0.518 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 118.397 6.685 RESID 293 (L): HA 4.292 4.292 4.799 -0.507 RESID 293 (L): C 177.442 177.442 177.560 -0.118 RESID 293 (L): CA 55.523 55.523 54.519 1.004 RESID 293 (L): CB 42.516 42.516 42.030 0.486 RESID 293 (L): H 8.321 8.321 7.800 0.521 RESID 294 (E): N 122.906 122.906 122.645 0.261 RESID 294 (E): HA 4.069 4.069 3.960 0.109 RESID 294 (E): C 177.158 177.158 178.658 -1.500 RESID 294 (E): CA 58.307 58.307 59.393 -1.086 RESID 294 (E): CB 29.676 29.676 28.657 1.019 RESID 294 (E): H 8.521 8.521 9.036 -0.515 RESID 295 (R): N 120.270 120.270 118.429 1.841 RESID 295 (R): HA 4.131 4.131 4.047 0.084 RESID 295 (R): C 177.768 177.768 178.825 -1.057 RESID 295 (R): CA 58.082 58.082 59.752 -1.670 RESID 295 (R): CB 30.192 30.192 29.863 0.329 RESID 295 (R): H 8.327 8.327 8.669 -0.342 RESID 296 (N): N 118.639 118.639 118.438 0.201 RESID 296 (N): HA 4.554 4.554 4.572 -0.018 RESID 296 (N): C 176.830 176.830 177.776 -0.946 RESID 296 (N): CA 54.901 54.901 56.039 -1.138 RESID 296 (N): CB 38.115 38.115 38.120 -0.005 RESID 296 (N): H 8.257 8.257 7.966 0.291 RESID 297 (E): N 123.935 123.935 120.725 3.210 RESID 297 (E): HA 4.266 4.266 4.234 0.032 RESID 297 (E): C 178.102 178.102 179.236 -1.134 RESID 297 (E): CA 58.897 58.897 58.955 -0.058 RESID 297 (E): CB 29.814 29.814 29.510 0.304 RESID 297 (E): H 8.185 8.185 7.855 0.330 RESID 298 (V): N 118.916 118.916 120.180 -1.264 RESID 298 (V): HA 3.399 3.399 3.700 -0.301 RESID 298 (V): C 177.131 177.131 178.003 -0.872 RESID 298 (V): CA 67.619 67.619 66.561 1.058 RESID 298 (V): CB 32.041 32.041 31.122 0.919 RESID 298 (V): H 8.095 8.095 8.685 -0.590 RESID 299 (K): N 117.791 117.791 120.802 -3.011 RESID 299 (K): HA 3.804 3.804 4.094 -0.290 RESID 299 (K): C 179.259 179.259 178.877 0.382 RESID 299 (K): CA 59.806 59.806 59.497 0.309 RESID 299 (K): CB 32.290 32.290 32.345 -0.055 RESID 299 (K): H 7.771 7.771 7.879 -0.108 RESID 300 (R): N 119.032 119.032 118.831 0.201 RESID 300 (R): HA 3.934 3.934 4.089 -0.155 RESID 300 (R): C 179.680 179.680 179.215 0.465 RESID 300 (R): CA 59.444 59.444 59.222 0.222 RESID 300 (R): CB 30.190 30.190 30.056 0.134 RESID 300 (R): H 7.834 7.834 8.224 -0.390 RESID 301 (L): N 120.881 120.881 120.218 0.663 RESID 301 (L): HA 3.890 3.890 4.207 -0.317 RESID 301 (L): C 178.937 178.937 178.595 0.342 RESID 301 (L): CA 58.067 58.067 56.782 1.285 RESID 301 (L): CB 42.051 42.051 42.176 -0.126 RESID 301 (L): H 8.147 8.147 8.007 0.140 RESID 302 (L): N 116.294 116.294 118.735 -2.441 RESID 302 (L): HA 3.874 3.874 4.013 -0.139 RESID 302 (L): C 177.360 177.360 178.586 -1.226 RESID 302 (L): CA 57.498 57.498 57.656 -0.158 RESID 302 (L): CB 41.506 41.506 42.054 -0.548 RESID 302 (L): H 8.331 8.331 7.815 0.516 RESID 303 (A): N 117.998 117.998 119.004 -1.006 RESID 303 (A): HA 4.480 4.480 4.384 0.096 RESID 303 (A): C 177.554 177.554 177.703 -0.149 RESID 303 (A): CA 51.290 51.290 52.191 -0.901 RESID 303 (A): CB 19.810 19.810 20.032 -0.222 RESID 303 (A): H 7.109 7.109 7.724 -0.615 RESID 304 (S): N 114.833 114.833 115.420 -0.587 RESID 304 (S): HA 4.175 4.175 4.181 -0.006 RESID 304 (S): C 175.762 175.762 175.557 0.205 RESID 304 (S): CA 59.344 59.344 60.182 -0.838 RESID 304 (S): CB 63.704 63.704 63.514 0.189 RESID 304 (S): H 7.265 7.265 7.572 -0.307 RESID 305 (R): N 125.370 125.370 125.887 -0.517 RESID 305 (R): HA 4.555 4.555 4.256 0.299 RESID 305 (R): C 175.442 175.442 175.790 -0.348 RESID 305 (R): CA 54.847 54.847 57.016 -2.169 RESID 305 (R): CB 30.415 30.415 31.060 -0.645 RESID 305 (R): H 8.872 8.872 8.748 0.124 RESID 306 (N): N 120.536 120.536 120.212 0.324 RESID 306 (N): HA 4.774 4.774 4.659 0.115 RESID 306 (N): C 175.146 175.146 175.878 -0.732 RESID 306 (N): CA 52.434 52.434 53.761 -1.327 RESID 306 (N): CB 38.294 38.294 37.876 0.418 RESID 306 (N): H 8.367 8.367 8.409 -0.042 RESID 307 (S): N 121.694 121.694 120.054 1.640 RESID 307 (S): HA 4.090 4.090 4.311 -0.221 RESID 307 (S): C 175.970 175.970 175.616 0.354 RESID 307 (S): CA 61.484 61.484 60.080 1.404 RESID 307 (S): CB 62.850 62.850 63.185 -0.335 RESID 307 (S): H 8.656 8.656 8.713 -0.057 RESID 308 (K): N 120.961 120.961 121.399 -0.438 RESID 308 (K): HA 4.115 4.115 4.057 0.058 RESID 308 (K): C 178.999 178.999 177.938 1.061 RESID 308 (K): CA 58.606 58.606 58.931 -0.326 RESID 308 (K): CB 31.614 31.614 32.263 -0.649 RESID 308 (K): H 8.060 8.060 8.356 -0.296 RESID 309 (E): N 118.377 118.377 119.086 -0.709 RESID 309 (E): HA 4.198 4.198 4.182 0.016 RESID 309 (E): C 178.136 178.136 178.455 -0.319 RESID 309 (E): CA 57.939 57.939 58.347 -0.408 RESID 309 (E): CB 30.115 30.115 29.632 0.483 RESID 309 (E): H 7.520 7.520 7.585 -0.065 RESID 310 (L): N 118.101 118.101 117.366 0.735 RESID 310 (L): HA 4.168 4.168 4.166 0.002 RESID 310 (L): C 179.112 179.112 178.074 1.038 RESID 310 (L): CA 56.583 56.583 56.388 0.195 RESID 310 (L): CB 41.611 41.611 41.309 0.302 RESID 310 (L): H 7.741 7.741 7.305 0.436 RESID 311 (E): N 116.130 116.130 117.903 -1.773 RESID 311 (E): HA 4.342 4.342 4.318 0.024 RESID 311 (E): C 176.928 176.928 178.763 -1.835 RESID 311 (E): CA 58.216 58.216 57.849 0.367 RESID 311 (E): CB 29.608 29.608 30.209 -0.601 RESID 311 (E): H 7.747 7.747 7.608 0.139 RESID 312 (T): N 106.131 106.131 117.936 -11.805 RESID 312 (T): HA 4.182 4.182 4.306 -0.124 RESID 312 (T): C 172.032 172.032 173.290 -1.258 RESID 312 (T): CA 61.539 61.539 63.515 -1.976 RESID 312 (T): CB 69.426 69.426 67.349 2.077 RESID 312 (T): H 7.446 7.446 8.019 -0.573 RESID 313 (L): N 120.178 120.178 117.802 2.376 RESID 313 (L): HA 5.869 5.869 5.627 0.242 RESID 313 (L): C 175.604 175.604 174.324 1.280 RESID 313 (L): CA 52.838 52.838 54.389 -1.552 RESID 313 (L): CB 46.851 46.851 45.782 1.069 RESID 313 (L): H 7.538 7.538 7.698 -0.160 RESID 314 (I): N 113.990 113.990 113.747 0.243 RESID 314 (I): HA 4.717 4.717 4.698 0.019 RESID 314 (I): C 173.530 173.530 173.276 0.254 RESID 314 (I): CA 59.368 59.368 59.466 -0.098 RESID 314 (I): CB 42.319 42.319 42.020 0.299 RESID 314 (I): H 8.904 8.904 8.651 0.253 RESID 315 (C): N 117.755 117.755 119.364 -1.609 RESID 315 (C): HA 5.914 5.914 5.277 0.637 RESID 315 (C): C 174.153 174.153 175.399 -1.246 RESID 315 (C): CA 57.187 57.187 56.944 0.243 RESID 315 (C): CB 31.754 31.754 27.193 4.561 RESID 315 (C): H 9.021 9.021 9.003 0.018 RESID 316 (L): N 119.952 119.952 127.224 -7.272 RESID 316 (L): HA 5.363 5.363 4.611 0.752 RESID 316 (L): C 176.015 176.015 175.653 0.362 RESID 316 (L): CA 53.072 53.072 55.510 -2.438 RESID 316 (L): CB 45.891 45.891 43.088 2.803 RESID 316 (L): H 8.778 8.778 9.043 -0.265 RESID 317 (F): N 116.116 116.116 123.266 -7.150 RESID 317 (F): HA 4.158 4.158 5.359 -1.201 RESID 317 (F): CA 55.594 55.594 54.231 1.363 RESID 317 (F): CB 37.765 37.765 39.220 -1.455 RESID 317 (F): H 7.827 7.827 8.983 -1.156 RESID 318 (P): HA 5.322 5.322 4.644 0.678 RESID 318 (P): C 175.163 175.163 175.454 -0.291 RESID 318 (P): CA 61.657 61.657 62.841 -1.184 RESID 318 (P): CB 34.356 34.356 32.583 1.773 RESID 319 (L): N 120.206 120.206 118.651 1.555 RESID 319 (L): HA 4.674 4.674 4.468 0.206 RESID 319 (L): C 176.806 176.806 175.875 0.931 RESID 319 (L): CA 52.817 52.817 54.805 -1.988 RESID 319 (L): CB 45.029 45.029 41.684 3.345 RESID 319 (L): H 8.365 8.365 7.584 0.781 RESID 320 (S): N 117.220 117.220 116.986 0.234 RESID 320 (S): HA 4.475 4.475 4.709 -0.234 RESID 320 (S): C 174.677 174.677 175.157 -0.480 RESID 320 (S): CA 57.768 57.768 56.594 1.174 RESID 320 (S): CB 64.118 64.118 65.444 -1.326 RESID 320 (S): H 8.652 8.652 8.361 0.291 RESID 321 (D): N 121.514 121.514 120.400 1.114 RESID 321 (D): HA 4.471 4.471 4.531 -0.060 RESID 321 (D): C 176.811 176.811 175.864 0.947 RESID 321 (D): CA 55.388 55.388 55.439 -0.051 RESID 321 (D): CB 40.060 40.060 40.569 -0.508 RESID 321 (D): H 8.587 8.587 8.613 -0.026 RESID 322 (K): N 117.990 117.990 118.032 -0.042 RESID 322 (K): HA 4.331 4.331 4.471 -0.140 RESID 322 (K): C 176.804 176.804 176.194 0.610 RESID 322 (K): CA 55.545 55.545 56.027 -0.482 RESID 322 (K): CB 31.942 31.942 33.160 -1.218 RESID 322 (K): H 8.053 8.053 8.012 0.041 RESID 323 (V): N 119.570 119.570 117.811 1.759 RESID 323 (V): HA 3.922 3.922 4.294 -0.372 RESID 323 (V): C 173.362 173.362 174.540 -1.178 RESID 323 (V): CA 63.294 63.294 60.435 2.859 RESID 323 (V): CB 32.410 32.410 33.736 -1.326 RESID 323 (V): H 7.333 7.333 7.400 -0.067 RESID 324 (S): N 118.908 118.908 115.992 2.916 RESID 324 (S): HA 5.104 5.104 4.927 0.177 RESID 324 (S): CA 55.114 55.114 55.561 -0.447 RESID 324 (S): CB 64.522 64.522 64.536 -0.014 RESID 324 (S): H 7.099 7.099 8.195 -1.096 RESID 325 (P): HA 4.038 4.038 4.239 -0.201 RESID 325 (P): C 178.107 178.107 178.361 -0.254 RESID 325 (P): CA 66.275 66.275 65.354 0.921 RESID 325 (P): CB 31.873 31.873 32.011 -0.138 RESID 326 (S): N 111.480 111.480 115.037 -3.557 RESID 326 (S): HA 4.179 4.179 4.256 -0.077 RESID 326 (S): C 176.897 176.897 176.811 0.086 RESID 326 (S): CA 61.731 61.731 60.647 1.085 RESID 326 (S): CB 62.211 62.211 62.509 -0.298 RESID 326 (S): H 8.172 8.172 8.309 -0.137 RESID 327 (L): N 123.898 123.898 122.109 1.789 RESID 327 (L): HA 4.311 4.311 4.064 0.247 RESID 327 (L): C 180.292 180.292 178.707 1.585 RESID 327 (L): CA 57.921 57.921 57.659 0.262 RESID 327 (L): CB 42.694 42.694 41.622 1.072 RESID 327 (L): H 7.751 7.751 8.128 -0.377 RESID 328 (I): N 119.411 119.411 119.541 -0.130 RESID 328 (I): HA 3.627 3.627 3.734 -0.107 RESID 328 (I): C 176.884 176.884 177.744 -0.860 RESID 328 (I): CA 65.153 65.153 64.491 0.662 RESID 328 (I): CB 37.446 37.446 38.002 -0.556 RESID 328 (I): H 7.636 7.636 7.277 0.359 RESID 329 (C): N 120.430 120.430 118.654 1.776 RESID 329 (C): HA 3.743 3.743 3.931 -0.188 RESID 329 (C): C 176.205 176.205 177.023 -0.818 RESID 329 (C): CA 63.564 63.564 63.634 -0.070 RESID 329 (C): CB 26.285 26.285 27.137 -0.852 RESID 329 (C): H 8.640 8.640 7.493 1.147 RESID 330 (Q): N 118.263 118.263 119.563 -1.300 RESID 330 (Q): HA 4.099 4.099 4.007 0.092 RESID 330 (Q): C 177.445 177.445 178.622 -1.177 RESID 330 (Q): CA 59.496 59.496 58.411 1.085 RESID 330 (Q): CB 28.469 28.469 27.815 0.654 RESID 330 (Q): H 8.213 8.213 8.124 0.089 RESID 331 (F): N 121.411 121.411 120.539 0.872 RESID 331 (F): HA 4.661 4.661 4.203 0.458 RESID 331 (F): C 177.475 177.475 177.439 0.036 RESID 331 (F): CA 60.181 60.181 60.904 -0.723 RESID 331 (F): CB 39.561 39.561 38.970 0.591 RESID 331 (F): H 7.806 7.806 8.098 -0.292 RESID 332 (L): N 119.016 119.016 120.041 -1.025 RESID 332 (L): HA 3.508 3.508 3.670 -0.162 RESID 332 (L): C 178.495 178.495 179.006 -0.511 RESID 332 (L): CA 57.545 57.545 57.841 -0.296 RESID 332 (L): CB 40.880 40.880 41.574 -0.694 RESID 332 (L): H 8.436 8.436 7.901 0.535 RESID 333 (Q): N 116.210 116.210 117.035 -0.825 RESID 333 (Q): HA 4.590 4.590 4.072 0.518 RESID 333 (Q): C 178.499 178.499 178.733 -0.234 RESID 333 (Q): CA 58.875 58.875 58.805 0.070 RESID 333 (Q): CB 30.846 30.846 28.385 2.461 RESID 333 (Q): H 8.236 8.236 8.635 -0.399 RESID 334 (E): N 117.050 117.050 119.467 -2.417 RESID 334 (E): HA 4.116 4.116 4.173 -0.057 RESID 334 (E): C 177.407 177.407 177.818 -0.411 RESID 334 (E): CA 58.756 58.756 59.130 -0.374 RESID 334 (E): CB 30.518 30.518 29.844 0.674 RESID 334 (E): H 8.926 8.926 8.501 0.425 RESID 335 (E): N 114.950 114.950 117.515 -2.565 RESID 335 (E): HA 4.354 4.354 4.264 0.090 RESID 335 (E): C 176.873 176.873 178.498 -1.625 RESID 335 (E): CA 57.018 57.018 57.277 -0.259 RESID 335 (E): CB 29.537 29.537 31.032 -1.496 RESID 335 (E): H 8.054 8.054 7.883 0.171 RESID 336 (I): N 115.649 115.649 116.013 -0.364 RESID 336 (I): HA 3.895 3.895 4.198 -0.303 RESID 336 (I): C 175.873 175.873 175.794 0.079 RESID 336 (I): CA 58.097 58.097 60.979 -2.882 RESID 336 (I): CB 35.077 35.077 37.687 -2.610 RESID 336 (I): H 6.749 6.749 7.867 -1.118 RESID 337 (H): N 111.685 111.685 118.484 -6.799 RESID 337 (H): HA 4.520 4.520 4.368 0.152 RESID 337 (H): C 174.787 174.787 174.194 0.593 RESID 337 (H): CA 56.387 56.387 57.063 -0.676 RESID 337 (H): CB 24.947 24.947 27.788 -2.841 RESID 337 (H): H 6.652 6.652 7.715 -1.063 RESID 338 (I): N 118.069 118.069 115.954 2.115 RESID 338 (I): HA 4.433 4.433 4.453 -0.020 RESID 338 (I): C 175.031 175.031 174.920 0.111 RESID 338 (I): CA 60.737 60.737 59.578 1.159 RESID 338 (I): CB 38.861 38.861 36.722 2.139 RESID 338 (I): H 7.963 7.963 7.549 0.414 RESID 339 (N): N 123.991 123.991 125.585 -1.594 RESID 339 (N): HA 4.691 4.691 4.643 0.048 RESID 339 (N): C 176.381 176.381 176.258 0.123 RESID 339 (N): CA 53.296 53.296 52.050 1.246 RESID 339 (N): CB 40.570 40.570 38.829 1.741 RESID 339 (N): H 9.222 9.222 8.034 1.188 RESID 340 (E): N 125.549 125.549 117.640 7.909 RESID 340 (E): HA 3.792 3.792 3.898 -0.106 RESID 340 (E): C 177.988 177.988 177.061 0.927 RESID 340 (E): CA 59.807 59.807 59.514 0.293 RESID 340 (E): CB 29.143 29.143 29.324 -0.181 RESID 340 (E): H 8.971 8.971 8.841 0.130 RESID 341 (K): N 116.019 116.019 115.734 0.285 RESID 341 (K): HA 4.117 4.117 4.200 -0.083 RESID 341 (K): C 177.283 177.283 178.106 -0.823 RESID 341 (K): CA 57.718 57.718 57.701 0.017 RESID 341 (K): CB 31.650 31.650 32.336 -0.686 RESID 341 (K): H 8.424 8.424 7.625 0.799 RESID 342 (D): N 117.576 117.576 120.374 -2.798 RESID 342 (D): HA 4.444 4.444 4.565 -0.121 RESID 342 (D): C 175.454 175.454 175.885 -0.431 RESID 342 (D): CA 56.002 56.002 56.642 -0.640 RESID 342 (D): CB 41.937 41.937 41.547 0.390 RESID 342 (D): H 7.908 7.908 8.159 -0.251 RESID 343 (I): N 120.515 120.515 118.253 2.262 RESID 343 (I): HA 3.875 3.875 4.168 -0.293 RESID 343 (I): C 174.966 174.966 175.105 -0.139 RESID 343 (I): CA 61.101 61.101 60.366 0.735 RESID 343 (I): CB 39.931 39.931 38.900 1.031 RESID 343 (I): H 7.480 7.480 7.529 -0.049 RESID 344 (R): N 125.353 125.353 126.950 -1.597 RESID 344 (R): HA 4.291 4.291 4.235 0.056 RESID 344 (R): C 176.642 176.642 176.329 0.313 RESID 344 (R): CA 57.550 57.550 57.963 -0.413 RESID 344 (R): CB 30.848 30.848 31.398 -0.550 RESID 344 (R): H 9.063 9.063 8.950 0.113 RESID 345 (K): N 116.212 116.212 117.103 -0.891 RESID 345 (K): HA 4.417 4.417 4.430 -0.013 RESID 345 (K): C 173.004 173.004 173.950 -0.946 RESID 345 (K): CA 55.873 55.873 56.074 -0.201 RESID 345 (K): CB 36.582 36.582 36.693 -0.111 RESID 345 (K): H 7.569 7.569 7.595 -0.026 RESID 346 (I): N 122.685 122.685 124.201 -1.516 RESID 346 (I): HA 4.731 4.731 5.098 -0.367 RESID 346 (I): C 174.163 174.163 173.688 0.475 RESID 346 (I): CA 60.843 60.843 59.323 1.520 RESID 346 (I): CB 40.816 40.816 40.288 0.529 RESID 346 (I): H 8.229 8.229 8.361 -0.132 RESID 347 (L): N 126.095 126.095 127.618 -1.523 RESID 347 (L): HA 4.775 4.775 4.761 0.014 RESID 347 (L): C 175.764 175.764 175.160 0.604 RESID 347 (L): CA 52.746 52.746 53.203 -0.457 RESID 347 (L): CB 45.364 45.364 46.194 -0.830 RESID 347 (L): H 9.279 9.279 9.105 0.174 RESID 348 (L): N 122.946 122.946 122.389 0.557 RESID 348 (L): HA 4.338 4.338 4.471 -0.133 RESID 348 (L): C 176.476 176.476 176.663 -0.187 RESID 348 (L): CA 55.221 55.221 53.918 1.303 RESID 348 (L): CB 41.496 41.496 41.882 -0.386 RESID 348 (L): H 8.925 8.925 8.446 0.479 RESID 349 (V): N 123.378 123.378 125.617 -2.239 RESID 349 (V): HA 4.385 4.385 4.326 0.059 RESID 349 (V): C 176.335 176.335 175.777 0.558 RESID 349 (V): CA 59.595 59.595 61.674 -2.079 RESID 349 (V): CB 31.100 31.100 31.688 -0.588 RESID 349 (V): H 8.637 8.637 8.470 0.167 RESID 350 (S): N 124.152 124.152 120.586 3.566 RESID 350 (S): HA 3.907 3.907 4.454 -0.547 RESID 350 (S): C 177.518 177.518 174.151 3.367 RESID 350 (S): CA 62.261 62.261 59.477 2.784 RESID 350 (S): CB 62.301 62.301 63.411 -1.110 RESID 350 (S): H 8.755 8.755 8.735 0.020 RESID 351 (D): N 119.224 119.224 122.607 -3.383 RESID 351 (D): HA 3.964 3.964 4.283 -0.319 RESID 351 (D): C 174.721 174.721 176.777 -2.056 RESID 351 (D): CA 56.162 56.162 54.648 1.514 RESID 351 (D): CB 40.102 40.102 40.537 -0.435 RESID 351 (D): H 9.011 9.011 7.973 1.038 RESID 352 (F): N 110.179 110.179 117.245 -7.066 RESID 352 (F): HA 3.983 3.983 4.310 -0.327 RESID 352 (F): C 173.268 173.268 175.210 -1.942 RESID 352 (F): CA 56.221 56.221 58.753 -2.532 RESID 352 (F): CB 39.789 39.789 38.544 1.245 RESID 352 (F): H 6.702 6.702 6.813 -0.111 RESID 353 (N): N 114.980 114.980 113.924 1.056 RESID 353 (N): HA 4.665 4.665 4.525 0.140 RESID 353 (N): C 174.360 174.360 174.252 0.108 RESID 353 (N): CA 54.158 54.158 53.445 0.713 RESID 353 (N): CB 37.889 37.889 37.068 0.821 RESID 353 (N): H 7.708 7.708 8.034 -0.326 RESID 354 (G): N 102.117 102.117 103.789 -1.672 RESID 354 (G): C 173.093 173.093 171.711 1.382 RESID 354 (G): CA 45.413 45.413 43.843 1.570 RESID 354 (G): H 7.722 7.722 7.861 -0.139 RESID 355 (A): N 120.262 120.262 121.448 -1.186 RESID 355 (A): HA 5.055 5.055 4.974 0.081 RESID 355 (A): C 174.731 174.731 175.478 -0.747 RESID 355 (A): CA 51.429 51.429 50.967 0.462 RESID 355 (A): CB 22.924 22.924 21.380 1.544 RESID 355 (A): H 8.785 8.785 8.344 0.441 RESID 356 (I): N 121.244 121.244 127.163 -5.919 RESID 356 (I): HA 4.711 4.711 5.140 -0.429 RESID 356 (I): C 174.154 174.154 173.851 0.303 RESID 356 (I): CA 60.570 60.570 60.401 0.169 RESID 356 (I): CB 41.943 41.943 39.819 2.123 RESID 356 (I): H 9.390 9.390 8.259 1.131 RESID 357 (I): N 127.255 127.255 129.316 -2.061 RESID 357 (I): HA 4.433 4.433 5.010 -0.577 RESID 357 (I): C 174.004 174.004 174.607 -0.603 RESID 357 (I): CA 59.826 59.826 60.063 -0.237 RESID 357 (I): CB 38.965 38.965 42.518 -3.553 RESID 357 (I): H 9.291 9.291 8.669 0.622 RESID 358 (I): N 124.623 124.623 126.529 -1.906 RESID 358 (I): HA 4.293 4.293 4.865 -0.572 RESID 358 (I): C 176.052 176.052 175.936 0.116 RESID 358 (I): CA 61.079 61.079 60.170 0.909 RESID 358 (I): CB 38.373 38.373 37.733 0.640 RESID 358 (I): H 8.681 8.681 8.817 -0.136 RESID 359 (F): N 126.100 126.100 125.403 0.697 RESID 359 (F): HA 5.130 5.130 4.277 0.853 RESID 359 (F): C 175.355 175.355 177.311 -1.956 RESID 359 (F): CA 58.156 58.156 62.812 -4.656 RESID 359 (F): CB 41.592 41.592 39.379 2.213 RESID 359 (F): H 9.086 9.086 8.612 0.474 RESID 360 (R): N 115.935 115.935 116.195 -0.260 RESID 360 (R): HA 4.068 4.068 4.459 -0.391 RESID 360 (R): C 175.099 175.099 174.265 0.834 RESID 360 (R): CA 58.594 58.594 56.413 2.181 RESID 360 (R): CB 30.664 30.664 32.572 -1.907 RESID 360 (R): H 8.268 8.268 8.486 -0.218 RESID 361 (D): N 113.892 113.892 115.447 -1.555 RESID 361 (D): HA 4.880 4.880 4.877 0.003 RESID 361 (D): C 176.087 176.087 176.372 -0.285 RESID 361 (D): CA 53.329 53.329 52.916 0.413 RESID 361 (D): CB 44.131 44.131 43.736 0.395 RESID 361 (D): H 7.673 7.673 7.621 0.052 RESID 362 (S): N 118.590 118.590 118.474 0.116 RESID 362 (S): HA 4.310 4.310 4.307 0.003 RESID 362 (S): C 176.600 176.600 176.359 0.241 RESID 362 (S): CA 60.739 60.739 61.129 -0.390 RESID 362 (S): CB 62.872 62.872 63.209 -0.337 RESID 362 (S): H 9.103 9.103 8.705 0.398 RESID 363 (K): N 125.872 125.872 121.688 4.184 RESID 363 (K): HA 4.134 4.134 4.077 0.057 RESID 363 (K): C 179.386 179.386 178.313 1.073 RESID 363 (K): CA 59.283 59.283 58.866 0.417 RESID 363 (K): CB 31.491 31.491 32.237 -0.746 RESID 363 (K): H 8.332 8.332 8.908 -0.576 RESID 364 (F): N 123.145 123.145 118.592 4.553 RESID 364 (F): HA 3.968 3.968 4.285 -0.317 RESID 364 (F): C 177.819 177.819 176.254 1.565 RESID 364 (F): CA 61.588 61.588 59.896 1.692 RESID 364 (F): CB 39.963 39.963 39.062 0.901 RESID 364 (F): H 8.482 8.482 7.970 0.512 RESID 365 (A): N 119.451 119.451 122.005 -2.554 RESID 365 (A): HA 3.396 3.396 3.491 -0.095 RESID 365 (A): C 178.100 178.100 179.081 -0.981 RESID 365 (A): CA 55.584 55.584 55.139 0.445 RESID 365 (A): CB 18.265 18.265 17.862 0.403 RESID 365 (A): H 7.835 7.835 8.147 -0.312 RESID 366 (A): N 117.626 117.626 120.082 -2.456 RESID 366 (A): HA 4.033 4.033 4.095 -0.062 RESID 366 (A): C 180.569 180.569 179.178 1.391 RESID 366 (A): CA 54.996 54.996 54.636 0.360 RESID 366 (A): CB 18.040 18.040 18.312 -0.272 RESID 366 (A): H 7.680 7.680 7.629 0.051 RESID 367 (K): N 118.273 118.273 119.505 -1.232 RESID 367 (K): HA 3.998 3.998 3.985 0.013 RESID 367 (K): C 178.964 178.964 178.187 0.777 RESID 367 (K): CA 58.803 58.803 59.223 -0.420 RESID 367 (K): CB 32.106 32.106 32.338 -0.232 RESID 367 (K): H 7.302 7.302 7.810 -0.508 RESID 368 (M): N 117.578 117.578 119.013 -1.435 RESID 368 (M): HA 4.273 4.273 4.083 0.190 RESID 368 (M): C 178.167 178.167 177.740 0.427 RESID 368 (M): CA 55.734 55.734 56.730 -0.996 RESID 368 (M): CB 32.382 32.382 31.788 0.594 RESID 368 (M): H 7.785 7.785 7.704 0.081 RESID 369 (L): N 120.984 120.984 121.998 -1.014 RESID 369 (L): HA 3.786 3.786 3.872 -0.086 RESID 369 (L): C 179.060 179.060 179.025 0.035 RESID 369 (L): CA 59.377 59.377 58.094 1.283 RESID 369 (L): CB 42.354 42.354 41.813 0.541 RESID 369 (L): H 8.197 8.197 7.762 0.435 RESID 370 (M): N 114.071 114.071 115.077 -1.006 RESID 370 (M): HA 4.277 4.277 4.143 0.134 RESID 370 (M): C 178.184 178.184 177.840 0.344 RESID 370 (M): CA 57.627 57.627 58.804 -1.177 RESID 370 (M): CB 32.543 32.543 33.082 -0.539 RESID 370 (M): H 7.018 7.018 7.812 -0.794 RESID 371 (I): N 118.056 118.056 116.648 1.408 RESID 371 (I): HA 3.885 3.885 3.969 -0.084 RESID 371 (I): C 177.491 177.491 177.593 -0.102 RESID 371 (I): CA 63.571 63.571 62.494 1.077 RESID 371 (I): CB 38.716 38.716 37.916 0.800 RESID 371 (I): H 7.615 7.615 7.686 -0.071 RESID 372 (L): N 116.858 116.858 120.345 -3.487 RESID 372 (L): HA 4.100 4.100 4.393 -0.293 RESID 372 (L): C 178.360 178.360 176.983 1.377 RESID 372 (L): CA 55.929 55.929 56.318 -0.389 RESID 372 (L): CB 42.309 42.309 42.937 -0.628 RESID 372 (L): H 8.160 8.160 8.360 -0.200 RESID 373 (N): N 117.015 117.015 117.306 -0.291 RESID 373 (N): HA 4.348 4.348 4.698 -0.350 RESID 373 (N): C 175.671 175.671 175.010 0.661 RESID 373 (N): CA 55.793 55.793 54.496 1.297 RESID 373 (N): CB 38.434 38.434 38.551 -0.117 RESID 373 (N): H 7.058 7.058 7.999 -0.941 RESID 374 (G): N 116.878 116.878 111.610 5.268 RESID 374 (G): C 174.602 174.602 173.755 0.847 RESID 374 (G): CA 45.842 45.842 45.130 0.712 RESID 374 (G): H 9.053 9.053 8.266 0.787 RESID 375 (S): N 116.615 116.615 115.602 1.013 RESID 375 (S): HA 4.407 4.407 4.813 -0.406 RESID 375 (S): C 171.580 171.580 173.269 -1.689 RESID 375 (S): CA 59.280 59.280 56.715 2.565 RESID 375 (S): CB 64.303 64.303 65.202 -0.899 RESID 375 (S): H 7.666 7.666 8.225 -0.559 RESID 376 (Q): N 117.824 117.824 119.502 -1.678 RESID 376 (Q): HA 4.893 4.893 5.405 -0.512 RESID 376 (Q): C 175.033 175.033 174.812 0.221 RESID 376 (Q): CA 54.885 54.885 55.109 -0.224 RESID 376 (Q): CB 30.733 30.733 31.419 -0.686 RESID 376 (Q): H 8.381 8.381 8.449 -0.068 RESID 377 (F): N 124.095 124.095 123.805 0.290 RESID 377 (F): HA 4.472 4.472 4.758 -0.286 RESID 377 (F): C 174.760 174.760 174.573 0.187 RESID 377 (F): CA 56.009 56.009 58.428 -2.418 RESID 377 (F): CB 41.519 41.519 41.897 -0.378 RESID 377 (F): H 8.974 8.974 8.712 0.262 RESID 378 (Q): N 126.108 126.108 120.292 5.816 RESID 378 (Q): HA 3.505 3.505 4.071 -0.566 RESID 378 (Q): C 176.162 176.162 175.185 0.977 RESID 378 (Q): CA 56.570 56.570 56.278 0.292 RESID 378 (Q): CB 26.070 26.070 27.663 -1.593 RESID 378 (Q): H 9.139 9.139 9.010 0.129 RESID 379 (G): N 103.132 103.132 103.548 -0.416 RESID 379 (G): C 173.587 173.587 173.631 -0.044 RESID 379 (G): CA 45.382 45.382 45.154 0.228 RESID 379 (G): H 8.580 8.580 8.183 0.397 RESID 380 (K): N 119.783 119.783 118.355 1.428 RESID 380 (K): HA 4.697 4.697 4.618 0.079 RESID 380 (K): C 174.500 174.500 174.666 -0.166 RESID 380 (K): CA 54.019 54.019 54.873 -0.854 RESID 380 (K): CB 35.919 35.919 35.609 0.310 RESID 380 (K): H 7.457 7.457 7.494 -0.037 RESID 381 (V): N 121.517 121.517 123.045 -1.528 RESID 381 (V): HA 4.294 4.294 4.902 -0.608 RESID 381 (V): C 176.729 176.729 175.552 1.177 RESID 381 (V): CA 63.176 63.176 61.355 1.821 RESID 381 (V): CB 32.073 32.073 32.502 -0.429 RESID 381 (V): H 8.256 8.256 8.393 -0.137 RESID 382 (I): N 124.746 124.746 125.981 -1.235 RESID 382 (I): HA 4.533 4.533 4.598 -0.065 RESID 382 (I): C 173.501 173.501 174.115 -0.614 RESID 382 (I): CA 59.249 59.249 59.084 0.165 RESID 382 (I): CB 41.995 41.995 38.430 3.565 RESID 382 (I): H 8.788 8.788 8.350 0.438 RESID 383 (R): N 119.723 119.723 124.309 -4.586 RESID 383 (R): HA 4.608 4.608 4.758 -0.150 RESID 383 (R): C 173.979 173.979 173.989 -0.010 RESID 383 (R): CA 53.178 53.178 54.160 -0.982 RESID 383 (R): CB 31.724 31.724 33.386 -1.662 RESID 383 (R): H 8.500 8.500 8.484 0.016 RESID 384 (S): N 110.386 110.386 113.457 -3.071 RESID 384 (S): HA 5.685 5.685 4.993 0.692 RESID 384 (S): C 174.791 174.791 173.193 1.598 RESID 384 (S): CA 54.419 54.419 56.289 -1.870 RESID 384 (S): CB 67.147 67.147 65.160 1.987 RESID 384 (S): H 7.700 7.700 8.509 -0.809 RESID 385 (G): N 106.738 106.738 107.581 -0.843 RESID 385 (G): C 171.619 171.619 172.569 -0.950 RESID 385 (G): CA 45.904 45.904 45.762 0.142 RESID 385 (G): H 8.360 8.360 8.234 0.126 RESID 386 (T): N 111.493 111.493 112.693 -1.200 RESID 386 (T): HA 4.604 4.604 4.796 -0.192 RESID 386 (T): C 175.600 175.600 176.045 -0.445 RESID 386 (T): CA 60.901 60.901 60.442 0.459 RESID 386 (T): CB 71.709 71.709 71.124 0.585 RESID 386 (T): H 9.274 9.274 8.754 0.520 RESID 387 (I): N 121.293 121.293 118.129 3.164 RESID 387 (I): HA 3.881 3.881 3.922 -0.041 RESID 387 (I): C 178.109 178.109 177.485 0.624 RESID 387 (I): CA 65.826 65.826 62.996 2.830 RESID 387 (I): CB 37.717 37.717 36.629 1.088 RESID 387 (I): H 9.339 9.339 8.364 0.975 RESID 388 (N): N 117.358 117.358 119.272 -1.914 RESID 388 (N): HA 4.224 4.224 4.355 -0.131 RESID 388 (N): C 178.040 178.040 176.881 1.159 RESID 388 (N): CA 56.205 56.205 56.442 -0.237 RESID 388 (N): CB 37.719 37.719 38.352 -0.633 RESID 388 (N): H 8.162 8.162 8.493 -0.331 RESID 389 (D): N 121.336 121.336 119.485 1.851 RESID 389 (D): HA 4.236 4.236 4.042 0.194 RESID 389 (D): C 177.813 177.813 177.520 0.293 RESID 389 (D): CA 57.639 57.639 56.792 0.847 RESID 389 (D): CB 40.497 40.497 40.111 0.386 RESID 389 (D): H 7.865 7.865 8.183 -0.318 RESID 390 (M): N 122.932 122.932 116.621 6.311 RESID 390 (M): HA 4.499 4.499 3.832 0.667 RESID 390 (M): C 178.081 178.081 177.834 0.247 RESID 390 (M): CA 58.402 58.402 58.541 -0.139 RESID 390 (M): CB 32.263 32.263 32.428 -0.165 RESID 390 (M): H 7.874 7.874 7.082 0.792 RESID 391 (K): N 118.764 118.764 119.566 -0.802 RESID 391 (K): HA 3.484 3.484 4.241 -0.757 RESID 391 (K): C 178.102 178.102 179.370 -1.268 RESID 391 (K): CA 60.070 60.070 58.803 1.268 RESID 391 (K): CB 32.468 32.468 31.571 0.897 RESID 391 (K): H 7.994 7.994 8.006 -0.012 RESID 392 (R): N 118.974 118.974 120.159 -1.185 RESID 392 (R): HA 3.971 3.971 4.100 -0.129 RESID 392 (R): C 178.433 178.433 178.725 -0.292 RESID 392 (R): CA 59.485 59.485 58.406 1.079 RESID 392 (R): CB 30.282 30.282 29.523 0.759 RESID 392 (R): H 8.088 8.088 7.821 0.267 RESID 393 (Y): N 119.904 119.904 119.477 0.427 RESID 393 (Y): HA 4.017 4.017 4.191 -0.174 RESID 393 (Y): C 177.819 177.819 178.737 -0.918 RESID 393 (Y): CA 61.926 61.926 59.888 2.038 RESID 393 (Y): CB 39.373 39.373 37.355 2.018 RESID 393 (Y): H 8.058 8.058 7.838 0.220 RESID 394 (Y): N 119.418 119.418 120.694 -1.276 RESID 394 (Y): HA 4.167 4.167 4.415 -0.248 RESID 394 (Y): C 177.920 177.920 177.325 0.595 RESID 394 (Y): CA 61.764 61.764 60.273 1.491 RESID 394 (Y): CB 39.162 39.162 38.437 0.725 RESID 394 (Y): H 7.846 7.846 8.838 -0.992 RESID 395 (N): N 117.373 117.373 118.175 -0.802 RESID 395 (N): HA 4.414 4.414 4.039 0.375 RESID 395 (N): C 176.906 176.906 177.358 -0.452 RESID 395 (N): CA 55.691 55.691 56.778 -1.087 RESID 395 (N): CB 38.472 38.472 38.078 0.394 RESID 395 (N): H 8.499 8.499 8.184 0.315 RESID 396 (N): N 118.101 118.101 117.801 0.300 RESID 396 (N): HA 4.531 4.531 4.537 -0.006 RESID 396 (N): C 176.450 176.450 177.537 -1.087 RESID 396 (N): CA 54.775 54.775 55.592 -0.817 RESID 396 (N): CB 38.543 38.543 38.610 -0.067 RESID 396 (N): H 8.081 8.081 8.131 -0.050 RESID 397 (Q): N 118.903 118.903 119.040 -0.137 RESID 397 (Q): HA 3.977 3.977 4.202 -0.225 RESID 397 (Q): C 176.907 176.907 177.898 -0.991 RESID 397 (Q): CA 56.815 56.815 58.219 -1.404 RESID 397 (Q): CB 28.610 28.610 28.761 -0.151 RESID 397 (Q): H 7.772 7.772 7.903 -0.131 RESID 398 (Q): N 118.101 118.101 116.997 1.104 RESID 398 (Q): HA 3.920 3.920 4.117 -0.197 RESID 398 (Q): C 176.321 176.321 176.478 -0.157 RESID 398 (Q): CA 56.554 56.554 57.002 -0.448 RESID 398 (Q): CB 28.650 28.650 29.040 -0.390 RESID 398 (Q): H 7.854 7.854 8.084 -0.230 N HA C CA CB H RESID 294 (E): 0.261 0.109 -1.500 -1.086 1.019 -0.515 RESID 295 (R): 1.841 0.084 -1.057 -1.670 0.329 -0.342 RESID 296 (N): 0.201 -0.018 -0.946 -1.138 -0.005 0.291 RESID 297 (E): 3.210 0.032 -1.134 -0.058 0.304 0.330 RESID 298 (V): -1.264 -0.301 -0.872 1.058 0.919 -0.590 RESID 299 (K): -3.011 -0.290 0.382 0.309 -0.055 -0.108 RESID 300 (R): 0.201 -0.155 0.465 0.222 0.134 -0.390 RESID 301 (L): 0.663 -0.317 0.342 1.285 -0.126 0.140 RESID 302 (L): -2.441 -0.139 -1.226 -0.158 -0.548 0.516 RESID 303 (A): -1.006 0.096 -0.149 -0.901 -0.222 -0.615 RESID 304 (S): -0.587 -0.006 0.205 -0.838 0.189 -0.307 RESID 305 (R): -0.517 0.299 -0.348 -2.169 -0.645 0.124 RESID 306 (N): 0.324 0.115 -0.732 -1.327 0.418 -0.042 RESID 307 (S): 1.640 -0.221 0.354 1.404 -0.335 -0.057 RESID 308 (K): -0.438 0.058 1.061 -0.326 -0.649 -0.296 RESID 309 (E): -0.709 0.016 -0.319 -0.408 0.483 -0.065 RESID 310 (L): 0.735 0.002 1.038 0.195 0.302 0.436 RESID 311 (E): -1.773 0.024 -1.835 0.367 -0.601 0.139 RESID 312 (T): -11.805 -0.124 -1.258 -1.976 2.077 -0.573 RESID 313 (L): 2.376 0.242 1.280 -1.552 1.069 -0.160 RESID 314 (I): 0.243 0.019 0.254 -0.098 0.299 0.253 RESID 315 (C): -1.609 0.637 -1.246 0.243 4.561 0.018 RESID 316 (L): -7.272 0.752 0.362 -2.438 2.803 -0.265 RESID 317 (F): -7.150 -1.201 ----- 1.363 -1.455 -1.156 RESID 318 (P): ----- 0.678 -0.291 -1.184 1.773 ----- RESID 319 (L): 1.555 0.206 0.931 -1.988 3.345 0.781 RESID 320 (S): 0.234 -0.234 -0.480 1.174 -1.326 0.291 RESID 321 (D): 1.114 -0.060 0.947 -0.051 -0.508 -0.026 RESID 322 (K): -0.042 -0.140 0.610 -0.482 -1.218 0.041 RESID 323 (V): 1.759 -0.372 -1.178 2.859 -1.326 -0.067 RESID 324 (S): 2.916 0.177 ----- -0.447 -0.014 -1.096 RESID 325 (P): ----- -0.201 -0.254 0.921 -0.138 ----- RESID 326 (S): -3.557 -0.077 0.086 1.085 -0.298 -0.137 RESID 327 (L): 1.789 0.247 1.585 0.262 1.072 -0.377 RESID 328 (I): -0.130 -0.107 -0.860 0.662 -0.556 0.359 RESID 329 (C): 1.776 -0.188 -0.818 -0.070 -0.852 1.147 RESID 330 (Q): -1.300 0.092 -1.177 1.085 0.654 0.089 RESID 331 (F): 0.872 0.458 0.036 -0.723 0.591 -0.292 RESID 332 (L): -1.025 -0.162 -0.511 -0.296 -0.694 0.535 RESID 333 (Q): -0.825 0.518 -0.234 0.070 2.461 -0.399 RESID 334 (E): -2.417 -0.057 -0.411 -0.374 0.674 0.425 RESID 335 (E): -2.565 0.090 -1.625 -0.259 -1.496 0.171 RESID 336 (I): -0.364 -0.303 0.079 -2.882 -2.610 -1.118 RESID 337 (H): -6.799 0.152 0.593 -0.676 -2.841 -1.063 RESID 338 (I): 2.115 -0.020 0.111 1.159 2.139 0.414 RESID 339 (N): -1.594 0.048 0.123 1.246 1.741 1.188 RESID 340 (E): 7.909 -0.106 0.927 0.293 -0.181 0.130 RESID 341 (K): 0.285 -0.083 -0.823 0.017 -0.686 0.799 RESID 342 (D): -2.798 -0.121 -0.431 -0.640 0.390 -0.251 RESID 343 (I): 2.262 -0.293 -0.139 0.735 1.031 -0.049 RESID 344 (R): -1.597 0.056 0.313 -0.413 -0.550 0.113 RESID 345 (K): -0.891 -0.013 -0.946 -0.201 -0.111 -0.026 RESID 346 (I): -1.516 -0.367 0.475 1.520 0.529 -0.132 RESID 347 (L): -1.523 0.014 0.604 -0.457 -0.830 0.174 RESID 348 (L): 0.557 -0.133 -0.187 1.303 -0.386 0.479 RESID 349 (V): -2.239 0.059 0.558 -2.079 -0.588 0.167 RESID 350 (S): 3.566 -0.547 3.367 2.784 -1.110 0.020 RESID 351 (D): -3.383 -0.319 -2.056 1.514 -0.435 1.038 RESID 352 (F): -7.066 -0.327 -1.942 -2.532 1.245 -0.111 RESID 353 (N): 1.056 0.140 0.108 0.713 0.821 -0.326 RESID 354 (G): -1.672 ----- 1.382 1.570 ----- -0.139 RESID 355 (A): -1.186 0.081 -0.747 0.462 1.544 0.441 RESID 356 (I): -5.919 -0.429 0.303 0.169 2.123 1.131 RESID 357 (I): -2.061 -0.577 -0.603 -0.237 -3.553 0.622 RESID 358 (I): -1.906 -0.572 0.116 0.909 0.640 -0.136 RESID 359 (F): 0.697 0.853 -1.956 -4.656 2.213 0.474 RESID 360 (R): -0.260 -0.391 0.834 2.181 -1.907 -0.218 RESID 361 (D): -1.555 0.003 -0.285 0.413 0.395 0.052 RESID 362 (S): 0.116 0.003 0.241 -0.390 -0.337 0.398 RESID 363 (K): 4.184 0.057 1.073 0.417 -0.746 -0.576 RESID 364 (F): 4.553 -0.317 1.565 1.692 0.901 0.512 RESID 365 (A): -2.554 -0.095 -0.981 0.445 0.403 -0.312 RESID 366 (A): -2.456 -0.062 1.391 0.360 -0.272 0.051 RESID 367 (K): -1.232 0.013 0.777 -0.420 -0.232 -0.508 RESID 368 (M): -1.435 0.190 0.427 -0.996 0.594 0.081 RESID 369 (L): -1.014 -0.086 0.035 1.283 0.541 0.435 RESID 370 (M): -1.006 0.134 0.344 -1.177 -0.539 -0.794 RESID 371 (I): 1.408 -0.084 -0.102 1.077 0.800 -0.071 RESID 372 (L): -3.487 -0.293 1.377 -0.389 -0.628 -0.200 RESID 373 (N): -0.291 -0.350 0.661 1.297 -0.117 -0.941 RESID 374 (G): 5.268 ----- 0.847 0.712 ----- 0.787 RESID 375 (S): 1.013 -0.406 -1.689 2.565 -0.899 -0.559 RESID 376 (Q): -1.678 -0.512 0.221 -0.224 -0.686 -0.068 RESID 377 (F): 0.290 -0.286 0.187 -2.418 -0.378 0.262 RESID 378 (Q): 5.816 -0.566 0.977 0.292 -1.593 0.129 RESID 379 (G): -0.416 ----- -0.044 0.228 ----- 0.397 RESID 380 (K): 1.428 0.079 -0.166 -0.854 0.310 -0.037 RESID 381 (V): -1.528 -0.608 1.177 1.821 -0.429 -0.137 RESID 382 (I): -1.235 -0.065 -0.614 0.165 3.565 0.438 RESID 383 (R): -4.586 -0.150 -0.010 -0.982 -1.662 0.016 RESID 384 (S): -3.071 0.692 1.598 -1.870 1.987 -0.809 RESID 385 (G): -0.843 ----- -0.950 0.142 ----- 0.126 RESID 386 (T): -1.200 -0.192 -0.445 0.459 0.585 0.520 RESID 387 (I): 3.164 -0.041 0.624 2.830 1.088 0.975 RESID 388 (N): -1.914 -0.131 1.159 -0.237 -0.633 -0.331 RESID 389 (D): 1.851 0.194 0.293 0.847 0.386 -0.318 RESID 390 (M): 6.311 0.667 0.247 -0.139 -0.165 0.792 RESID 391 (K): -0.802 -0.757 -1.268 1.268 0.897 -0.012 RESID 392 (R): -1.185 -0.129 -0.292 1.079 0.759 0.267 RESID 393 (Y): 0.427 -0.174 -0.918 2.038 2.018 0.220 RESID 394 (Y): -1.276 -0.248 0.595 1.491 0.725 -0.992 RESID 395 (N): -0.802 0.375 -0.452 -1.087 0.394 0.315 RESID 396 (N): 0.300 -0.006 -1.087 -0.817 -0.067 -0.050 RESID 397 (Q): -0.137 -0.225 -0.991 -1.404 -0.151 -0.131 RESID 398 (Q): 1.104 -0.197 -0.157 -0.448 -0.390 -0.230 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 104 Average Difference: 0.422 +/- 2.912 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 110 Average Difference: 0.058 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 104 Average Difference: 0.050 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 1.292 ppm Count: 106 Average Difference: -0.042 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 102 Average Difference: -0.176 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 104 Average Difference: -0.020 +/- 0.494 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 123.408 1.674 RESID 293 (L): HA 4.292 4.292 4.662 -0.370 RESID 293 (L): C 177.442 177.442 176.791 0.651 RESID 293 (L): CA 55.523 55.523 53.848 1.675 RESID 293 (L): CB 42.516 42.516 43.846 -1.330 RESID 293 (L): H 8.321 8.321 7.906 0.415 RESID 294 (E): N 122.906 122.906 125.615 -2.709 RESID 294 (E): HA 4.069 4.069 3.861 0.208 RESID 294 (E): C 177.158 177.158 178.816 -1.658 RESID 294 (E): CA 58.307 58.307 60.316 -2.009 RESID 294 (E): CB 29.676 29.676 29.654 0.022 RESID 294 (E): H 8.521 8.521 8.971 -0.450 RESID 295 (R): N 120.270 120.270 116.577 3.693 RESID 295 (R): HA 4.131 4.131 4.036 0.095 RESID 295 (R): C 177.768 177.768 178.946 -1.178 RESID 295 (R): CA 58.082 58.082 59.840 -1.758 RESID 295 (R): CB 30.192 30.192 29.957 0.235 RESID 295 (R): H 8.327 8.327 8.590 -0.263 RESID 296 (N): N 118.639 118.639 118.815 -0.176 RESID 296 (N): HA 4.554 4.554 4.550 0.004 RESID 296 (N): C 176.830 176.830 177.702 -0.872 RESID 296 (N): CA 54.901 54.901 56.623 -1.722 RESID 296 (N): CB 38.115 38.115 38.379 -0.264 RESID 296 (N): H 8.257 8.257 7.840 0.417 RESID 297 (E): N 123.935 123.935 120.930 3.005 RESID 297 (E): HA 4.266 4.266 4.176 0.090 RESID 297 (E): C 178.102 178.102 179.259 -1.157 RESID 297 (E): CA 58.897 58.897 59.150 -0.253 RESID 297 (E): CB 29.814 29.814 29.569 0.245 RESID 297 (E): H 8.185 8.185 8.136 0.049 RESID 298 (V): N 118.916 118.916 120.529 -1.613 RESID 298 (V): HA 3.399 3.399 3.627 -0.228 RESID 298 (V): C 177.131 177.131 177.682 -0.551 RESID 298 (V): CA 67.619 67.619 66.611 1.008 RESID 298 (V): CB 32.041 32.041 31.694 0.347 RESID 298 (V): H 8.095 8.095 8.652 -0.557 RESID 299 (K): N 117.791 117.791 120.040 -2.249 RESID 299 (K): HA 3.804 3.804 4.067 -0.263 RESID 299 (K): C 179.259 179.259 178.349 0.910 RESID 299 (K): CA 59.806 59.806 59.544 0.263 RESID 299 (K): CB 32.290 32.290 32.262 0.028 RESID 299 (K): H 7.771 7.771 7.905 -0.134 RESID 300 (R): N 119.032 119.032 119.343 -0.311 RESID 300 (R): HA 3.934 3.934 4.083 -0.149 RESID 300 (R): C 179.680 179.680 178.929 0.751 RESID 300 (R): CA 59.444 59.444 59.204 0.240 RESID 300 (R): CB 30.190 30.190 29.986 0.204 RESID 300 (R): H 7.834 7.834 8.144 -0.310 RESID 301 (L): N 120.881 120.881 118.373 2.508 RESID 301 (L): HA 3.890 3.890 4.149 -0.259 RESID 301 (L): C 178.937 178.937 178.243 0.694 RESID 301 (L): CA 58.067 58.067 56.596 1.471 RESID 301 (L): CB 42.051 42.051 42.108 -0.057 RESID 301 (L): H 8.147 8.147 7.722 0.425 RESID 302 (L): N 116.294 116.294 118.333 -2.039 RESID 302 (L): HA 3.874 3.874 3.955 -0.081 RESID 302 (L): C 177.360 177.360 178.233 -0.873 RESID 302 (L): CA 57.498 57.498 57.301 0.197 RESID 302 (L): CB 41.506 41.506 42.251 -0.745 RESID 302 (L): H 8.331 8.331 7.643 0.688 RESID 303 (A): N 117.998 117.998 117.932 0.066 RESID 303 (A): HA 4.480 4.480 4.303 0.177 RESID 303 (A): C 177.554 177.554 177.501 0.053 RESID 303 (A): CA 51.290 51.290 52.126 -0.836 RESID 303 (A): CB 19.810 19.810 19.838 -0.028 RESID 303 (A): H 7.109 7.109 7.746 -0.637 RESID 304 (S): N 114.833 114.833 114.268 0.565 RESID 304 (S): HA 4.175 4.175 4.146 0.029 RESID 304 (S): C 175.762 175.762 174.695 1.067 RESID 304 (S): CA 59.344 59.344 59.002 0.342 RESID 304 (S): CB 63.704 63.704 63.642 0.062 RESID 304 (S): H 7.265 7.265 7.762 -0.497 RESID 305 (R): N 125.370 125.370 126.081 -0.711 RESID 305 (R): HA 4.555 4.555 4.329 0.226 RESID 305 (R): C 175.442 175.442 176.457 -1.015 RESID 305 (R): CA 54.847 54.847 56.171 -1.324 RESID 305 (R): CB 30.415 30.415 30.876 -0.461 RESID 305 (R): H 8.872 8.872 8.591 0.281 RESID 306 (N): N 120.536 120.536 119.535 1.001 RESID 306 (N): HA 4.774 4.774 4.666 0.108 RESID 306 (N): C 175.146 175.146 176.417 -1.271 RESID 306 (N): CA 52.434 52.434 53.474 -1.040 RESID 306 (N): CB 38.294 38.294 38.575 -0.281 RESID 306 (N): H 8.367 8.367 8.015 0.352 RESID 307 (S): N 121.694 121.694 123.384 -1.690 RESID 307 (S): HA 4.090 4.090 4.337 -0.247 RESID 307 (S): C 175.970 175.970 174.946 1.024 RESID 307 (S): CA 61.484 61.484 59.621 1.863 RESID 307 (S): CB 62.850 62.850 62.730 0.120 RESID 307 (S): H 8.656 8.656 8.828 -0.172 RESID 308 (K): N 120.961 120.961 122.318 -1.357 RESID 308 (K): HA 4.115 4.115 4.306 -0.191 RESID 308 (K): C 178.999 178.999 178.109 0.890 RESID 308 (K): CA 58.606 58.606 58.748 -0.142 RESID 308 (K): CB 31.614 31.614 32.189 -0.575 RESID 308 (K): H 8.060 8.060 7.653 0.407 RESID 309 (E): N 118.377 118.377 120.239 -1.862 RESID 309 (E): HA 4.198 4.198 4.206 -0.008 RESID 309 (E): C 178.136 178.136 178.618 -0.482 RESID 309 (E): CA 57.939 57.939 59.089 -1.150 RESID 309 (E): CB 30.115 30.115 29.566 0.549 RESID 309 (E): H 7.520 7.520 7.732 -0.212 RESID 310 (L): N 118.101 118.101 117.575 0.526 RESID 310 (L): HA 4.168 4.168 4.153 0.015 RESID 310 (L): C 179.112 179.112 178.158 0.954 RESID 310 (L): CA 56.583 56.583 57.198 -0.615 RESID 310 (L): CB 41.611 41.611 41.614 -0.003 RESID 310 (L): H 7.741 7.741 7.589 0.152 RESID 311 (E): N 116.130 116.130 118.978 -2.848 RESID 311 (E): HA 4.342 4.342 4.132 0.210 RESID 311 (E): C 176.928 176.928 178.546 -1.618 RESID 311 (E): CA 58.216 58.216 58.762 -0.546 RESID 311 (E): CB 29.608 29.608 29.446 0.162 RESID 311 (E): H 7.747 7.747 7.631 0.116 RESID 312 (T): N 106.131 106.131 117.847 -11.716 RESID 312 (T): HA 4.182 4.182 4.159 0.023 RESID 312 (T): C 172.032 172.032 175.978 -3.946 RESID 312 (T): CA 61.539 61.539 66.340 -4.801 RESID 312 (T): CB 69.426 69.426 68.950 0.476 RESID 312 (T): H 7.446 7.446 7.910 -0.464 RESID 313 (L): N 120.178 120.178 116.999 3.179 RESID 313 (L): HA 5.869 5.869 4.864 1.005 RESID 313 (L): C 175.604 175.604 175.283 0.321 RESID 313 (L): CA 52.838 52.838 54.027 -1.189 RESID 313 (L): CB 46.851 46.851 44.604 2.247 RESID 313 (L): H 7.538 7.538 7.758 -0.220 RESID 314 (I): N 113.990 113.990 109.718 4.272 RESID 314 (I): HA 4.717 4.717 4.585 0.132 RESID 314 (I): C 173.530 173.530 173.874 -0.344 RESID 314 (I): CA 59.368 59.368 59.333 0.035 RESID 314 (I): CB 42.319 42.319 41.582 0.737 RESID 314 (I): H 8.904 8.904 8.157 0.747 RESID 315 (C): N 117.755 117.755 120.705 -2.950 RESID 315 (C): HA 5.914 5.914 5.596 0.318 RESID 315 (C): C 174.153 174.153 174.733 -0.580 RESID 315 (C): CA 57.187 57.187 57.793 -0.606 RESID 315 (C): CB 31.754 31.754 28.676 3.078 RESID 315 (C): H 9.021 9.021 8.795 0.226 RESID 316 (L): N 119.952 119.952 126.400 -6.448 RESID 316 (L): HA 5.363 5.363 4.570 0.793 RESID 316 (L): C 176.015 176.015 175.443 0.572 RESID 316 (L): CA 53.072 53.072 54.796 -1.724 RESID 316 (L): CB 45.891 45.891 42.819 3.072 RESID 316 (L): H 8.778 8.778 9.105 -0.327 RESID 317 (F): N 116.116 116.116 125.541 -9.425 RESID 317 (F): HA 4.158 4.158 5.125 -0.967 RESID 317 (F): CA 55.594 55.594 54.743 0.851 RESID 317 (F): CB 37.765 37.765 40.165 -2.400 RESID 317 (F): H 7.827 7.827 9.098 -1.271 RESID 318 (P): HA 5.322 5.322 4.456 0.866 RESID 318 (P): C 175.163 175.163 174.819 0.344 RESID 318 (P): CA 61.657 61.657 62.411 -0.754 RESID 318 (P): CB 34.356 34.356 31.871 2.485 RESID 319 (L): N 120.206 120.206 117.443 2.763 RESID 319 (L): HA 4.674 4.674 4.602 0.072 RESID 319 (L): C 176.806 176.806 175.732 1.074 RESID 319 (L): CA 52.817 52.817 53.125 -0.308 RESID 319 (L): CB 45.029 45.029 42.402 2.627 RESID 319 (L): H 8.365 8.365 7.024 1.341 RESID 320 (S): N 117.220 117.220 117.868 -0.648 RESID 320 (S): HA 4.475 4.475 4.384 0.091 RESID 320 (S): C 174.677 174.677 175.341 -0.664 RESID 320 (S): CA 57.768 57.768 57.425 0.343 RESID 320 (S): CB 64.118 64.118 65.389 -1.271 RESID 320 (S): H 8.652 8.652 8.427 0.225 RESID 321 (D): N 121.514 121.514 120.548 0.966 RESID 321 (D): HA 4.471 4.471 4.581 -0.110 RESID 321 (D): C 176.811 176.811 176.210 0.601 RESID 321 (D): CA 55.388 55.388 55.663 -0.275 RESID 321 (D): CB 40.060 40.060 40.526 -0.466 RESID 321 (D): H 8.587 8.587 8.652 -0.065 RESID 322 (K): N 117.990 117.990 118.059 -0.069 RESID 322 (K): HA 4.331 4.331 4.411 -0.080 RESID 322 (K): C 176.804 176.804 175.388 1.416 RESID 322 (K): CA 55.545 55.545 55.622 -0.077 RESID 322 (K): CB 31.942 31.942 33.337 -1.395 RESID 322 (K): H 8.053 8.053 7.752 0.301 RESID 323 (V): N 119.570 119.570 118.413 1.157 RESID 323 (V): HA 3.922 3.922 4.276 -0.354 RESID 323 (V): C 173.362 173.362 174.913 -1.551 RESID 323 (V): CA 63.294 63.294 59.464 3.830 RESID 323 (V): CB 32.410 32.410 34.010 -1.599 RESID 323 (V): H 7.333 7.333 7.455 -0.122 RESID 324 (S): N 118.908 118.908 115.740 3.168 RESID 324 (S): HA 5.104 5.104 4.965 0.139 RESID 324 (S): CA 55.114 55.114 55.554 -0.440 RESID 324 (S): CB 64.522 64.522 65.431 -0.909 RESID 324 (S): H 7.099 7.099 8.196 -1.097 RESID 325 (P): HA 4.038 4.038 4.293 -0.255 RESID 325 (P): C 178.107 178.107 178.472 -0.365 RESID 325 (P): CA 66.275 66.275 65.595 0.680 RESID 325 (P): CB 31.873 31.873 32.031 -0.158 RESID 326 (S): N 111.480 111.480 115.008 -3.528 RESID 326 (S): HA 4.179 4.179 4.243 -0.064 RESID 326 (S): C 176.897 176.897 176.729 0.168 RESID 326 (S): CA 61.731 61.731 61.234 0.497 RESID 326 (S): CB 62.211 62.211 62.527 -0.316 RESID 326 (S): H 8.172 8.172 8.264 -0.092 RESID 327 (L): N 123.898 123.898 121.269 2.629 RESID 327 (L): HA 4.311 4.311 4.060 0.251 RESID 327 (L): C 180.292 180.292 178.677 1.615 RESID 327 (L): CA 57.921 57.921 57.690 0.231 RESID 327 (L): CB 42.694 42.694 41.521 1.173 RESID 327 (L): H 7.751 7.751 8.227 -0.476 RESID 328 (I): N 119.411 119.411 119.746 -0.335 RESID 328 (I): HA 3.627 3.627 3.747 -0.120 RESID 328 (I): C 176.884 176.884 177.954 -1.070 RESID 328 (I): CA 65.153 65.153 65.196 -0.043 RESID 328 (I): CB 37.446 37.446 38.137 -0.691 RESID 328 (I): H 7.636 7.636 7.513 0.123 RESID 329 (C): N 120.430 120.430 118.077 2.353 RESID 329 (C): HA 3.743 3.743 4.069 -0.326 RESID 329 (C): C 176.205 176.205 177.187 -0.982 RESID 329 (C): CA 63.564 63.564 62.822 0.742 RESID 329 (C): CB 26.285 26.285 26.531 -0.246 RESID 329 (C): H 8.640 8.640 7.555 1.085 RESID 330 (Q): N 118.263 118.263 119.530 -1.267 RESID 330 (Q): HA 4.099 4.099 4.028 0.071 RESID 330 (Q): C 177.445 177.445 178.839 -1.394 RESID 330 (Q): CA 59.496 59.496 58.597 0.899 RESID 330 (Q): CB 28.469 28.469 27.939 0.530 RESID 330 (Q): H 8.213 8.213 8.075 0.138 RESID 331 (F): N 121.411 121.411 120.561 0.850 RESID 331 (F): HA 4.661 4.661 4.210 0.451 RESID 331 (F): C 177.475 177.475 177.105 0.370 RESID 331 (F): CA 60.181 60.181 60.681 -0.500 RESID 331 (F): CB 39.561 39.561 39.065 0.496 RESID 331 (F): H 7.806 7.806 8.093 -0.287 RESID 332 (L): N 119.016 119.016 119.966 -0.950 RESID 332 (L): HA 3.508 3.508 3.676 -0.168 RESID 332 (L): C 178.495 178.495 179.058 -0.563 RESID 332 (L): CA 57.545 57.545 57.871 -0.326 RESID 332 (L): CB 40.880 40.880 41.525 -0.645 RESID 332 (L): H 8.436 8.436 7.986 0.451 RESID 333 (Q): N 116.210 116.210 116.330 -0.120 RESID 333 (Q): HA 4.590 4.590 4.073 0.517 RESID 333 (Q): C 178.499 178.499 178.392 0.107 RESID 333 (Q): CA 58.875 58.875 58.522 0.353 RESID 333 (Q): CB 30.846 30.846 28.364 2.482 RESID 333 (Q): H 8.236 8.236 8.601 -0.365 RESID 334 (E): N 117.050 117.050 119.929 -2.879 RESID 334 (E): HA 4.116 4.116 3.850 0.266 RESID 334 (E): C 177.407 177.407 177.280 0.127 RESID 334 (E): CA 58.756 58.756 59.007 -0.251 RESID 334 (E): CB 30.518 30.518 29.990 0.528 RESID 334 (E): H 8.926 8.926 7.837 1.089 RESID 335 (E): N 114.950 114.950 117.152 -2.202 RESID 335 (E): HA 4.354 4.354 4.165 0.189 RESID 335 (E): C 176.873 176.873 178.363 -1.490 RESID 335 (E): CA 57.018 57.018 57.531 -0.513 RESID 335 (E): CB 29.537 29.537 29.845 -0.308 RESID 335 (E): H 8.054 8.054 7.945 0.109 RESID 336 (I): N 115.649 115.649 116.840 -1.191 RESID 336 (I): HA 3.895 3.895 4.077 -0.182 RESID 336 (I): C 175.873 175.873 176.007 -0.134 RESID 336 (I): CA 58.097 58.097 61.685 -3.588 RESID 336 (I): CB 35.077 35.077 37.823 -2.746 RESID 336 (I): H 6.749 6.749 7.175 -0.426 RESID 337 (H): N 111.685 111.685 115.021 -3.336 RESID 337 (H): HA 4.520 4.520 4.330 0.190 RESID 337 (H): C 174.787 174.787 174.653 0.134 RESID 337 (H): CA 56.387 56.387 57.026 -0.639 RESID 337 (H): CB 24.947 24.947 27.466 -2.519 RESID 337 (H): H 6.652 6.652 7.688 -1.036 RESID 338 (I): N 118.069 118.069 115.654 2.415 RESID 338 (I): HA 4.433 4.433 4.285 0.148 RESID 338 (I): C 175.031 175.031 175.214 -0.183 RESID 338 (I): CA 60.737 60.737 59.803 0.934 RESID 338 (I): CB 38.861 38.861 36.645 2.216 RESID 338 (I): H 7.963 7.963 7.332 0.631 RESID 339 (N): N 123.991 123.991 126.320 -2.329 RESID 339 (N): HA 4.691 4.691 4.755 -0.064 RESID 339 (N): C 176.381 176.381 176.353 0.028 RESID 339 (N): CA 53.296 53.296 52.892 0.404 RESID 339 (N): CB 40.570 40.570 39.591 0.979 RESID 339 (N): H 9.222 9.222 8.100 1.122 RESID 340 (E): N 125.549 125.549 118.144 7.405 RESID 340 (E): HA 3.792 3.792 4.033 -0.241 RESID 340 (E): C 177.988 177.988 176.645 1.343 RESID 340 (E): CA 59.807 59.807 59.049 0.758 RESID 340 (E): CB 29.143 29.143 29.466 -0.323 RESID 340 (E): H 8.971 8.971 8.878 0.093 RESID 341 (K): N 116.019 116.019 114.129 1.890 RESID 341 (K): HA 4.117 4.117 4.302 -0.185 RESID 341 (K): C 177.283 177.283 176.151 1.132 RESID 341 (K): CA 57.718 57.718 56.721 0.997 RESID 341 (K): CB 31.650 31.650 32.033 -0.383 RESID 341 (K): H 8.424 8.424 7.851 0.573 RESID 342 (D): N 117.576 117.576 118.821 -1.245 RESID 342 (D): HA 4.444 4.444 4.769 -0.325 RESID 342 (D): C 175.454 175.454 175.265 0.189 RESID 342 (D): CA 56.002 56.002 54.715 1.287 RESID 342 (D): CB 41.937 41.937 43.392 -1.455 RESID 342 (D): H 7.908 7.908 7.768 0.140 RESID 343 (I): N 120.515 120.515 119.302 1.213 RESID 343 (I): HA 3.875 3.875 4.170 -0.295 RESID 343 (I): C 174.966 174.966 175.179 -0.213 RESID 343 (I): CA 61.101 61.101 60.337 0.764 RESID 343 (I): CB 39.931 39.931 38.998 0.933 RESID 343 (I): H 7.480 7.480 7.829 -0.349 RESID 344 (R): N 125.353 125.353 126.622 -1.269 RESID 344 (R): HA 4.291 4.291 4.206 0.085 RESID 344 (R): C 176.642 176.642 176.598 0.044 RESID 344 (R): CA 57.550 57.550 58.099 -0.549 RESID 344 (R): CB 30.848 30.848 31.408 -0.560 RESID 344 (R): H 9.063 9.063 9.036 0.027 RESID 345 (K): N 116.212 116.212 116.235 -0.023 RESID 345 (K): HA 4.417 4.417 4.510 -0.093 RESID 345 (K): C 173.004 173.004 173.998 -0.994 RESID 345 (K): CA 55.873 55.873 55.693 0.180 RESID 345 (K): CB 36.582 36.582 36.865 -0.283 RESID 345 (K): H 7.569 7.569 7.571 -0.002 RESID 346 (I): N 122.685 122.685 122.873 -0.188 RESID 346 (I): HA 4.731 4.731 5.034 -0.303 RESID 346 (I): C 174.163 174.163 173.673 0.490 RESID 346 (I): CA 60.843 60.843 59.670 1.173 RESID 346 (I): CB 40.816 40.816 40.359 0.457 RESID 346 (I): H 8.229 8.229 8.359 -0.130 RESID 347 (L): N 126.095 126.095 127.567 -1.472 RESID 347 (L): HA 4.775 4.775 4.996 -0.221 RESID 347 (L): C 175.764 175.764 175.373 0.391 RESID 347 (L): CA 52.746 52.746 52.979 -0.233 RESID 347 (L): CB 45.364 45.364 45.776 -0.413 RESID 347 (L): H 9.279 9.279 8.831 0.448 RESID 348 (L): N 122.946 122.946 121.739 1.207 RESID 348 (L): HA 4.338 4.338 4.643 -0.305 RESID 348 (L): C 176.476 176.476 176.905 -0.429 RESID 348 (L): CA 55.221 55.221 53.791 1.430 RESID 348 (L): CB 41.496 41.496 41.877 -0.381 RESID 348 (L): H 8.925 8.925 9.221 -0.296 RESID 349 (V): N 123.378 123.378 125.046 -1.668 RESID 349 (V): HA 4.385 4.385 4.451 -0.066 RESID 349 (V): C 176.335 176.335 175.069 1.266 RESID 349 (V): CA 59.595 59.595 61.710 -2.115 RESID 349 (V): CB 31.100 31.100 30.674 0.426 RESID 349 (V): H 8.637 8.637 8.261 0.376 RESID 350 (S): N 124.152 124.152 117.810 6.342 RESID 350 (S): HA 3.907 3.907 4.619 -0.712 RESID 350 (S): C 177.518 177.518 174.074 3.444 RESID 350 (S): CA 62.261 62.261 60.275 1.986 RESID 350 (S): CB 62.301 62.301 63.718 -1.417 RESID 350 (S): H 8.755 8.755 8.227 0.528 RESID 351 (D): N 119.224 119.224 119.907 -0.683 RESID 351 (D): HA 3.964 3.964 4.399 -0.435 RESID 351 (D): C 174.721 174.721 174.489 0.232 RESID 351 (D): CA 56.162 56.162 54.263 1.899 RESID 351 (D): CB 40.102 40.102 39.552 0.550 RESID 351 (D): H 9.011 9.011 8.076 0.935 RESID 352 (F): N 110.179 110.179 113.827 -3.648 RESID 352 (F): HA 3.983 3.983 4.421 -0.438 RESID 352 (F): C 173.268 173.268 173.972 -0.704 RESID 352 (F): CA 56.221 56.221 57.562 -1.341 RESID 352 (F): CB 39.789 39.789 38.987 0.802 RESID 352 (F): H 6.702 6.702 7.423 -0.721 RESID 353 (N): N 114.980 114.980 118.622 -3.642 RESID 353 (N): HA 4.665 4.665 4.707 -0.042 RESID 353 (N): C 174.360 174.360 174.027 0.333 RESID 353 (N): CA 54.158 54.158 54.186 -0.028 RESID 353 (N): CB 37.889 37.889 38.047 -0.159 RESID 353 (N): H 7.708 7.708 8.275 -0.567 RESID 354 (G): N 102.117 102.117 106.316 -4.199 RESID 354 (G): C 173.093 173.093 171.520 1.573 RESID 354 (G): CA 45.413 45.413 45.856 -0.443 RESID 354 (G): H 7.722 7.722 8.351 -0.629 RESID 355 (A): N 120.262 120.262 121.212 -0.950 RESID 355 (A): HA 5.055 5.055 4.960 0.095 RESID 355 (A): C 174.731 174.731 174.641 0.090 RESID 355 (A): CA 51.429 51.429 51.098 0.331 RESID 355 (A): CB 22.924 22.924 22.684 0.240 RESID 355 (A): H 8.785 8.785 8.480 0.305 RESID 356 (I): N 121.244 121.244 124.818 -3.574 RESID 356 (I): HA 4.711 4.711 5.240 -0.529 RESID 356 (I): C 174.154 174.154 173.623 0.531 RESID 356 (I): CA 60.570 60.570 59.530 1.040 RESID 356 (I): CB 41.943 41.943 40.659 1.284 RESID 356 (I): H 9.390 9.390 8.333 1.057 RESID 357 (I): N 127.255 127.255 129.013 -1.758 RESID 357 (I): HA 4.433 4.433 4.899 -0.466 RESID 357 (I): C 174.004 174.004 174.740 -0.736 RESID 357 (I): CA 59.826 59.826 60.166 -0.340 RESID 357 (I): CB 38.965 38.965 42.687 -3.722 RESID 357 (I): H 9.291 9.291 8.735 0.556 RESID 358 (I): N 124.623 124.623 126.069 -1.446 RESID 358 (I): HA 4.293 4.293 4.415 -0.122 RESID 358 (I): C 176.052 176.052 175.987 0.065 RESID 358 (I): CA 61.079 61.079 60.911 0.168 RESID 358 (I): CB 38.373 38.373 37.249 1.124 RESID 358 (I): H 8.681 8.681 8.144 0.537 RESID 359 (F): N 126.100 126.100 126.846 -0.746 RESID 359 (F): HA 5.130 5.130 4.263 0.867 RESID 359 (F): C 175.355 175.355 177.285 -1.930 RESID 359 (F): CA 58.156 58.156 62.688 -4.532 RESID 359 (F): CB 41.592 41.592 39.433 2.159 RESID 359 (F): H 9.086 9.086 8.748 0.338 RESID 360 (R): N 115.935 115.935 113.946 1.989 RESID 360 (R): HA 4.068 4.068 4.536 -0.468 RESID 360 (R): C 175.099 175.099 174.178 0.921 RESID 360 (R): CA 58.594 58.594 56.101 2.493 RESID 360 (R): CB 30.664 30.664 32.045 -1.381 RESID 360 (R): H 8.268 8.268 8.680 -0.412 RESID 361 (D): N 113.892 113.892 116.512 -2.620 RESID 361 (D): HA 4.880 4.880 4.686 0.194 RESID 361 (D): C 176.087 176.087 175.218 0.869 RESID 361 (D): CA 53.329 53.329 53.862 -0.533 RESID 361 (D): CB 44.131 44.131 41.973 2.158 RESID 361 (D): H 7.673 7.673 7.975 -0.302 RESID 362 (S): N 118.590 118.590 116.980 1.610 RESID 362 (S): HA 4.310 4.310 4.483 -0.173 RESID 362 (S): C 176.600 176.600 176.435 0.165 RESID 362 (S): CA 60.739 60.739 60.999 -0.260 RESID 362 (S): CB 62.872 62.872 63.322 -0.450 RESID 362 (S): H 9.103 9.103 8.788 0.315 RESID 363 (K): N 125.872 125.872 122.311 3.561 RESID 363 (K): HA 4.134 4.134 4.060 0.074 RESID 363 (K): C 179.386 179.386 178.699 0.687 RESID 363 (K): CA 59.283 59.283 58.766 0.517 RESID 363 (K): CB 31.491 31.491 32.248 -0.757 RESID 363 (K): H 8.332 8.332 8.528 -0.196 RESID 364 (F): N 123.145 123.145 119.412 3.733 RESID 364 (F): HA 3.968 3.968 4.342 -0.374 RESID 364 (F): C 177.819 177.819 176.702 1.117 RESID 364 (F): CA 61.588 61.588 60.015 1.573 RESID 364 (F): CB 39.963 39.963 39.106 0.857 RESID 364 (F): H 8.482 8.482 8.415 0.067 RESID 365 (A): N 119.451 119.451 122.611 -3.160 RESID 365 (A): HA 3.396 3.396 3.514 -0.118 RESID 365 (A): C 178.100 178.100 179.129 -1.029 RESID 365 (A): CA 55.584 55.584 55.169 0.415 RESID 365 (A): CB 18.265 18.265 17.821 0.444 RESID 365 (A): H 7.835 7.835 8.262 -0.427 RESID 366 (A): N 117.626 117.626 119.861 -2.235 RESID 366 (A): HA 4.033 4.033 4.056 -0.023 RESID 366 (A): C 180.569 180.569 179.295 1.274 RESID 366 (A): CA 54.996 54.996 54.625 0.371 RESID 366 (A): CB 18.040 18.040 18.234 -0.194 RESID 366 (A): H 7.680 7.680 7.819 -0.139 RESID 367 (K): N 118.273 118.273 119.635 -1.362 RESID 367 (K): HA 3.998 3.998 3.993 0.005 RESID 367 (K): C 178.964 178.964 178.279 0.685 RESID 367 (K): CA 58.803 58.803 59.054 -0.251 RESID 367 (K): CB 32.106 32.106 32.280 -0.174 RESID 367 (K): H 7.302 7.302 7.816 -0.514 RESID 368 (M): N 117.578 117.578 118.701 -1.123 RESID 368 (M): HA 4.273 4.273 4.089 0.184 RESID 368 (M): C 178.167 178.167 177.807 0.360 RESID 368 (M): CA 55.734 55.734 56.438 -0.704 RESID 368 (M): CB 32.382 32.382 31.666 0.716 RESID 368 (M): H 7.785 7.785 7.806 -0.021 RESID 369 (L): N 120.984 120.984 122.256 -1.272 RESID 369 (L): HA 3.786 3.786 3.904 -0.118 RESID 369 (L): C 179.060 179.060 178.789 0.271 RESID 369 (L): CA 59.377 59.377 58.091 1.286 RESID 369 (L): CB 42.354 42.354 41.832 0.522 RESID 369 (L): H 8.197 8.197 7.701 0.496 RESID 370 (M): N 114.071 114.071 114.803 -0.732 RESID 370 (M): HA 4.277 4.277 4.179 0.098 RESID 370 (M): C 178.184 178.184 177.726 0.458 RESID 370 (M): CA 57.627 57.627 58.820 -1.193 RESID 370 (M): CB 32.543 32.543 33.158 -0.615 RESID 370 (M): H 7.018 7.018 7.660 -0.642 RESID 371 (I): N 118.056 118.056 117.049 1.007 RESID 371 (I): HA 3.885 3.885 3.951 -0.066 RESID 371 (I): C 177.491 177.491 177.266 0.225 RESID 371 (I): CA 63.571 63.571 63.351 0.220 RESID 371 (I): CB 38.716 38.716 38.411 0.305 RESID 371 (I): H 7.615 7.615 7.566 0.049 RESID 372 (L): N 116.858 116.858 119.401 -2.543 RESID 372 (L): HA 4.100 4.100 4.363 -0.263 RESID 372 (L): C 178.360 178.360 175.959 2.401 RESID 372 (L): CA 55.929 55.929 55.285 0.644 RESID 372 (L): CB 42.309 42.309 43.617 -1.308 RESID 372 (L): H 8.160 8.160 8.104 0.056 RESID 373 (N): N 117.015 117.015 116.687 0.328 RESID 373 (N): HA 4.348 4.348 4.628 -0.280 RESID 373 (N): C 175.671 175.671 175.095 0.576 RESID 373 (N): CA 55.793 55.793 54.630 1.163 RESID 373 (N): CB 38.434 38.434 38.584 -0.150 RESID 373 (N): H 7.058 7.058 7.793 -0.735 RESID 374 (G): N 116.878 116.878 112.476 4.402 RESID 374 (G): C 174.602 174.602 173.924 0.678 RESID 374 (G): CA 45.842 45.842 45.062 0.780 RESID 374 (G): H 9.053 9.053 8.205 0.848 RESID 375 (S): N 116.615 116.615 116.181 0.434 RESID 375 (S): HA 4.407 4.407 4.839 -0.432 RESID 375 (S): C 171.580 171.580 173.374 -1.794 RESID 375 (S): CA 59.280 59.280 56.787 2.493 RESID 375 (S): CB 64.303 64.303 65.100 -0.797 RESID 375 (S): H 7.666 7.666 8.217 -0.551 RESID 376 (Q): N 117.824 117.824 119.340 -1.516 RESID 376 (Q): HA 4.893 4.893 5.526 -0.633 RESID 376 (Q): C 175.033 175.033 174.898 0.135 RESID 376 (Q): CA 54.885 54.885 55.015 -0.130 RESID 376 (Q): CB 30.733 30.733 31.889 -1.156 RESID 376 (Q): H 8.381 8.381 8.429 -0.048 RESID 377 (F): N 124.095 124.095 123.730 0.365 RESID 377 (F): HA 4.472 4.472 4.744 -0.272 RESID 377 (F): C 174.760 174.760 174.467 0.293 RESID 377 (F): CA 56.009 56.009 57.907 -1.898 RESID 377 (F): CB 41.519 41.519 41.854 -0.335 RESID 377 (F): H 8.974 8.974 9.039 -0.065 RESID 378 (Q): N 126.108 126.108 121.294 4.814 RESID 378 (Q): HA 3.505 3.505 3.717 -0.212 RESID 378 (Q): C 176.162 176.162 175.720 0.442 RESID 378 (Q): CA 56.570 56.570 55.900 0.670 RESID 378 (Q): CB 26.070 26.070 27.689 -1.619 RESID 378 (Q): H 9.139 9.139 8.518 0.621 RESID 379 (G): N 103.132 103.132 103.370 -0.238 RESID 379 (G): C 173.587 173.587 173.289 0.298 RESID 379 (G): CA 45.382 45.382 45.085 0.297 RESID 379 (G): H 8.580 8.580 8.319 0.261 RESID 380 (K): N 119.783 119.783 117.729 2.054 RESID 380 (K): HA 4.697 4.697 4.501 0.196 RESID 380 (K): C 174.500 174.500 174.369 0.131 RESID 380 (K): CA 54.019 54.019 54.745 -0.725 RESID 380 (K): CB 35.919 35.919 35.376 0.543 RESID 380 (K): H 7.457 7.457 7.423 0.034 RESID 381 (V): N 121.517 121.517 123.385 -1.868 RESID 381 (V): HA 4.294 4.294 5.037 -0.743 RESID 381 (V): C 176.729 176.729 175.862 0.867 RESID 381 (V): CA 63.176 63.176 61.236 1.940 RESID 381 (V): CB 32.073 32.073 31.875 0.198 RESID 381 (V): H 8.256 8.256 8.581 -0.325 RESID 382 (I): N 124.746 124.746 124.905 -0.159 RESID 382 (I): HA 4.533 4.533 4.637 -0.104 RESID 382 (I): C 173.501 173.501 174.152 -0.651 RESID 382 (I): CA 59.249 59.249 59.282 -0.033 RESID 382 (I): CB 41.995 41.995 38.787 3.208 RESID 382 (I): H 8.788 8.788 8.347 0.441 RESID 383 (R): N 119.723 119.723 124.347 -4.624 RESID 383 (R): HA 4.608 4.608 4.914 -0.306 RESID 383 (R): C 173.979 173.979 174.499 -0.520 RESID 383 (R): CA 53.178 53.178 54.299 -1.121 RESID 383 (R): CB 31.724 31.724 33.069 -1.345 RESID 383 (R): H 8.500 8.500 8.369 0.131 RESID 384 (S): N 110.386 110.386 113.652 -3.266 RESID 384 (S): HA 5.685 5.685 4.970 0.715 RESID 384 (S): C 174.791 174.791 173.254 1.537 RESID 384 (S): CA 54.419 54.419 57.522 -3.103 RESID 384 (S): CB 67.147 67.147 66.980 0.167 RESID 384 (S): H 7.700 7.700 8.365 -0.665 RESID 385 (G): N 106.738 106.738 106.827 -0.089 RESID 385 (G): C 171.619 171.619 172.472 -0.853 RESID 385 (G): CA 45.904 45.904 45.946 -0.042 RESID 385 (G): H 8.360 8.360 8.619 -0.259 RESID 386 (T): N 111.493 111.493 113.377 -1.884 RESID 386 (T): HA 4.604 4.604 4.852 -0.248 RESID 386 (T): C 175.600 175.600 175.198 0.402 RESID 386 (T): CA 60.901 60.901 61.476 -0.575 RESID 386 (T): CB 71.709 71.709 70.539 1.170 RESID 386 (T): H 9.274 9.274 7.976 1.298 RESID 387 (I): N 121.293 121.293 119.202 2.091 RESID 387 (I): HA 3.881 3.881 3.898 -0.017 RESID 387 (I): C 178.109 178.109 177.800 0.309 RESID 387 (I): CA 65.826 65.826 63.685 2.141 RESID 387 (I): CB 37.717 37.717 36.537 1.180 RESID 387 (I): H 9.339 9.339 8.173 1.166 RESID 388 (N): N 117.358 117.358 119.010 -1.652 RESID 388 (N): HA 4.224 4.224 4.281 -0.057 RESID 388 (N): C 178.040 178.040 176.759 1.281 RESID 388 (N): CA 56.205 56.205 56.598 -0.393 RESID 388 (N): CB 37.719 37.719 38.223 -0.504 RESID 388 (N): H 8.162 8.162 8.285 -0.123 RESID 389 (D): N 121.336 121.336 119.308 2.028 RESID 389 (D): HA 4.236 4.236 4.046 0.190 RESID 389 (D): C 177.813 177.813 177.519 0.294 RESID 389 (D): CA 57.639 57.639 56.592 1.047 RESID 389 (D): CB 40.497 40.497 40.356 0.141 RESID 389 (D): H 7.865 7.865 8.516 -0.651 RESID 390 (M): N 122.932 122.932 115.909 7.023 RESID 390 (M): HA 4.499 4.499 4.016 0.483 RESID 390 (M): C 178.081 178.081 177.678 0.403 RESID 390 (M): CA 58.402 58.402 58.455 -0.053 RESID 390 (M): CB 32.263 32.263 32.673 -0.410 RESID 390 (M): H 7.874 7.874 7.019 0.855 RESID 391 (K): N 118.764 118.764 120.482 -1.718 RESID 391 (K): HA 3.484 3.484 4.059 -0.575 RESID 391 (K): C 178.102 178.102 179.440 -1.338 RESID 391 (K): CA 60.070 60.070 58.791 1.278 RESID 391 (K): CB 32.468 32.468 31.410 1.058 RESID 391 (K): H 7.994 7.994 8.262 -0.268 RESID 392 (R): N 118.974 118.974 119.961 -0.987 RESID 392 (R): HA 3.971 3.971 4.043 -0.072 RESID 392 (R): C 178.433 178.433 178.980 -0.547 RESID 392 (R): CA 59.485 59.485 59.136 0.349 RESID 392 (R): CB 30.282 30.282 29.878 0.404 RESID 392 (R): H 8.088 8.088 7.739 0.349 RESID 393 (Y): N 119.904 119.904 119.207 0.697 RESID 393 (Y): HA 4.017 4.017 4.004 0.013 RESID 393 (Y): C 177.819 177.819 178.130 -0.311 RESID 393 (Y): CA 61.926 61.926 58.867 3.059 RESID 393 (Y): CB 39.373 39.373 36.644 2.729 RESID 393 (Y): H 8.058 8.058 7.558 0.500 RESID 394 (Y): N 119.418 119.418 120.768 -1.350 RESID 394 (Y): HA 4.167 4.167 4.273 -0.106 RESID 394 (Y): C 177.920 177.920 177.516 0.404 RESID 394 (Y): CA 61.764 61.764 60.247 1.517 RESID 394 (Y): CB 39.162 39.162 38.300 0.862 RESID 394 (Y): H 7.846 7.846 8.711 -0.865 RESID 395 (N): N 117.373 117.373 117.856 -0.483 RESID 395 (N): HA 4.414 4.414 3.939 0.475 RESID 395 (N): C 176.906 176.906 177.331 -0.425 RESID 395 (N): CA 55.691 55.691 56.732 -1.041 RESID 395 (N): CB 38.472 38.472 38.124 0.348 RESID 395 (N): H 8.499 8.499 8.102 0.397 RESID 396 (N): N 118.101 118.101 118.211 -0.110 RESID 396 (N): HA 4.531 4.531 4.469 0.062 RESID 396 (N): C 176.450 176.450 177.295 -0.845 RESID 396 (N): CA 54.775 54.775 55.178 -0.403 RESID 396 (N): CB 38.543 38.543 38.535 0.008 RESID 396 (N): H 8.081 8.081 8.079 0.002 RESID 397 (Q): N 118.903 118.903 119.014 -0.111 RESID 397 (Q): HA 3.977 3.977 4.220 -0.243 RESID 397 (Q): C 176.907 176.907 177.912 -1.005 RESID 397 (Q): CA 56.815 56.815 58.074 -1.259 RESID 397 (Q): CB 28.610 28.610 28.605 0.005 RESID 397 (Q): H 7.772 7.772 7.816 -0.044 RESID 398 (Q): N 118.101 118.101 117.593 0.508 RESID 398 (Q): HA 3.920 3.920 4.087 -0.167 RESID 398 (Q): C 176.321 176.321 176.574 -0.253 RESID 398 (Q): CA 56.554 56.554 57.238 -0.684 RESID 398 (Q): CB 28.650 28.650 28.956 -0.306 RESID 398 (Q): H 7.854 7.854 8.127 -0.273 N HA C CA CB H RESID 294 (E): -2.709 0.208 -1.658 -2.009 0.022 -0.450 RESID 295 (R): 3.693 0.095 -1.178 -1.758 0.235 -0.263 RESID 296 (N): -0.176 0.004 -0.872 -1.722 -0.264 0.417 RESID 297 (E): 3.005 0.090 -1.157 -0.253 0.245 0.049 RESID 298 (V): -1.613 -0.228 -0.551 1.008 0.347 -0.557 RESID 299 (K): -2.249 -0.263 0.910 0.263 0.028 -0.134 RESID 300 (R): -0.311 -0.149 0.751 0.240 0.204 -0.310 RESID 301 (L): 2.508 -0.259 0.694 1.471 -0.057 0.425 RESID 302 (L): -2.039 -0.081 -0.873 0.197 -0.745 0.688 RESID 303 (A): 0.066 0.177 0.053 -0.836 -0.028 -0.637 RESID 304 (S): 0.565 0.029 1.067 0.342 0.062 -0.497 RESID 305 (R): -0.711 0.226 -1.015 -1.324 -0.461 0.281 RESID 306 (N): 1.001 0.108 -1.271 -1.040 -0.281 0.352 RESID 307 (S): -1.690 -0.247 1.024 1.863 0.120 -0.172 RESID 308 (K): -1.357 -0.191 0.890 -0.142 -0.575 0.407 RESID 309 (E): -1.862 -0.008 -0.482 -1.150 0.549 -0.212 RESID 310 (L): 0.526 0.015 0.954 -0.615 -0.003 0.152 RESID 311 (E): -2.848 0.210 -1.618 -0.546 0.162 0.116 RESID 312 (T): -11.716 0.023 -3.946 -4.801 0.476 -0.464 RESID 313 (L): 3.179 1.005 0.321 -1.189 2.247 -0.220 RESID 314 (I): 4.272 0.132 -0.344 0.035 0.737 0.747 RESID 315 (C): -2.950 0.318 -0.580 -0.606 3.078 0.226 RESID 316 (L): -6.448 0.793 0.572 -1.724 3.072 -0.327 RESID 317 (F): -9.425 -0.967 ----- 0.851 -2.400 -1.271 RESID 318 (P): ----- 0.866 0.344 -0.754 2.485 ----- RESID 319 (L): 2.763 0.072 1.074 -0.308 2.627 1.341 RESID 320 (S): -0.648 0.091 -0.664 0.343 -1.271 0.225 RESID 321 (D): 0.966 -0.110 0.601 -0.275 -0.466 -0.065 RESID 322 (K): -0.069 -0.080 1.416 -0.077 -1.395 0.301 RESID 323 (V): 1.157 -0.354 -1.551 3.830 -1.599 -0.122 RESID 324 (S): 3.168 0.139 ----- -0.440 -0.909 -1.097 RESID 325 (P): ----- -0.255 -0.365 0.680 -0.158 ----- RESID 326 (S): -3.528 -0.064 0.168 0.497 -0.316 -0.092 RESID 327 (L): 2.629 0.251 1.615 0.231 1.173 -0.476 RESID 328 (I): -0.335 -0.120 -1.070 -0.043 -0.691 0.123 RESID 329 (C): 2.353 -0.326 -0.982 0.742 -0.246 1.085 RESID 330 (Q): -1.267 0.071 -1.394 0.899 0.530 0.138 RESID 331 (F): 0.850 0.451 0.370 -0.500 0.496 -0.287 RESID 332 (L): -0.950 -0.168 -0.563 -0.326 -0.645 0.451 RESID 333 (Q): -0.120 0.517 0.107 0.353 2.482 -0.365 RESID 334 (E): -2.879 0.266 0.127 -0.251 0.528 1.089 RESID 335 (E): -2.202 0.189 -1.490 -0.513 -0.308 0.109 RESID 336 (I): -1.191 -0.182 -0.134 -3.588 -2.746 -0.426 RESID 337 (H): -3.336 0.190 0.134 -0.639 -2.519 -1.036 RESID 338 (I): 2.415 0.148 -0.183 0.934 2.216 0.631 RESID 339 (N): -2.329 -0.064 0.028 0.404 0.979 1.122 RESID 340 (E): 7.405 -0.241 1.343 0.758 -0.323 0.093 RESID 341 (K): 1.890 -0.185 1.132 0.997 -0.383 0.573 RESID 342 (D): -1.245 -0.325 0.189 1.287 -1.455 0.140 RESID 343 (I): 1.213 -0.295 -0.213 0.764 0.933 -0.349 RESID 344 (R): -1.269 0.085 0.044 -0.549 -0.560 0.027 RESID 345 (K): -0.023 -0.093 -0.994 0.180 -0.283 -0.002 RESID 346 (I): -0.188 -0.303 0.490 1.173 0.457 -0.130 RESID 347 (L): -1.472 -0.221 0.391 -0.233 -0.413 0.448 RESID 348 (L): 1.207 -0.305 -0.429 1.430 -0.381 -0.296 RESID 349 (V): -1.668 -0.066 1.266 -2.115 0.426 0.376 RESID 350 (S): 6.342 -0.712 3.444 1.986 -1.417 0.528 RESID 351 (D): -0.683 -0.435 0.232 1.899 0.550 0.935 RESID 352 (F): -3.648 -0.438 -0.704 -1.341 0.802 -0.721 RESID 353 (N): -3.642 -0.042 0.333 -0.028 -0.159 -0.567 RESID 354 (G): -4.199 ----- 1.573 -0.443 ----- -0.629 RESID 355 (A): -0.950 0.095 0.090 0.331 0.240 0.305 RESID 356 (I): -3.574 -0.529 0.531 1.040 1.284 1.057 RESID 357 (I): -1.758 -0.466 -0.736 -0.340 -3.722 0.556 RESID 358 (I): -1.446 -0.122 0.065 0.168 1.124 0.537 RESID 359 (F): -0.746 0.867 -1.930 -4.532 2.159 0.338 RESID 360 (R): 1.989 -0.468 0.921 2.493 -1.381 -0.412 RESID 361 (D): -2.620 0.194 0.869 -0.533 2.158 -0.302 RESID 362 (S): 1.610 -0.173 0.165 -0.260 -0.450 0.315 RESID 363 (K): 3.561 0.074 0.687 0.517 -0.757 -0.196 RESID 364 (F): 3.733 -0.374 1.117 1.573 0.857 0.067 RESID 365 (A): -3.160 -0.118 -1.029 0.415 0.444 -0.427 RESID 366 (A): -2.235 -0.023 1.274 0.371 -0.194 -0.139 RESID 367 (K): -1.362 0.005 0.685 -0.251 -0.174 -0.514 RESID 368 (M): -1.123 0.184 0.360 -0.704 0.716 -0.021 RESID 369 (L): -1.272 -0.118 0.271 1.286 0.522 0.496 RESID 370 (M): -0.732 0.098 0.458 -1.193 -0.615 -0.642 RESID 371 (I): 1.007 -0.066 0.225 0.220 0.305 0.049 RESID 372 (L): -2.543 -0.263 2.401 0.644 -1.308 0.056 RESID 373 (N): 0.328 -0.280 0.576 1.163 -0.150 -0.735 RESID 374 (G): 4.402 ----- 0.678 0.780 ----- 0.848 RESID 375 (S): 0.434 -0.432 -1.794 2.493 -0.797 -0.551 RESID 376 (Q): -1.516 -0.633 0.135 -0.130 -1.156 -0.048 RESID 377 (F): 0.365 -0.272 0.293 -1.898 -0.335 -0.065 RESID 378 (Q): 4.814 -0.212 0.442 0.670 -1.619 0.621 RESID 379 (G): -0.238 ----- 0.298 0.297 ----- 0.261 RESID 380 (K): 2.054 0.196 0.131 -0.725 0.543 0.034 RESID 381 (V): -1.868 -0.743 0.867 1.940 0.198 -0.325 RESID 382 (I): -0.159 -0.104 -0.651 -0.033 3.208 0.441 RESID 383 (R): -4.624 -0.306 -0.520 -1.121 -1.345 0.131 RESID 384 (S): -3.266 0.715 1.537 -3.103 0.167 -0.665 RESID 385 (G): -0.089 ----- -0.853 -0.042 ----- -0.259 RESID 386 (T): -1.884 -0.248 0.402 -0.575 1.170 1.298 RESID 387 (I): 2.091 -0.017 0.309 2.141 1.180 1.166 RESID 388 (N): -1.652 -0.057 1.281 -0.393 -0.504 -0.123 RESID 389 (D): 2.028 0.190 0.294 1.047 0.141 -0.651 RESID 390 (M): 7.023 0.483 0.403 -0.053 -0.410 0.855 RESID 391 (K): -1.718 -0.575 -1.338 1.278 1.058 -0.268 RESID 392 (R): -0.987 -0.072 -0.547 0.349 0.404 0.349 RESID 393 (Y): 0.697 0.013 -0.311 3.059 2.729 0.500 RESID 394 (Y): -1.350 -0.106 0.404 1.517 0.862 -0.865 RESID 395 (N): -0.483 0.475 -0.425 -1.041 0.348 0.397 RESID 396 (N): -0.110 0.062 -0.845 -0.403 0.008 0.002 RESID 397 (Q): -0.111 -0.243 -1.005 -1.259 0.005 -0.044 RESID 398 (Q): 0.508 -0.167 -0.253 -0.684 -0.306 -0.273 DATA CS_STAT_INFO N RMS: 2.871 ppm Count: 104 Average Difference: 0.357 +/- 2.863 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 110 Average Difference: 0.033 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 104 Average Difference: -0.038 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.355 ppm Count: 106 Average Difference: -0.016 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 102 Average Difference: -0.099 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 104 Average Difference: -0.048 +/- 0.536 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 122.330 2.752 RESID 293 (L): HA 4.292 4.292 4.477 -0.185 RESID 293 (L): C 177.442 177.442 179.018 -1.576 RESID 293 (L): CA 55.523 55.523 56.018 -0.495 RESID 293 (L): CB 42.516 42.516 42.235 0.281 RESID 293 (L): H 8.321 8.321 8.531 -0.210 RESID 294 (E): N 122.906 122.906 120.082 2.824 RESID 294 (E): HA 4.069 4.069 3.966 0.103 RESID 294 (E): C 177.158 177.158 178.703 -1.545 RESID 294 (E): CA 58.307 58.307 59.219 -0.912 RESID 294 (E): CB 29.676 29.676 28.818 0.858 RESID 294 (E): H 8.521 8.521 8.755 -0.234 RESID 295 (R): N 120.270 120.270 118.686 1.584 RESID 295 (R): HA 4.131 4.131 4.029 0.102 RESID 295 (R): C 177.768 177.768 178.820 -1.052 RESID 295 (R): CA 58.082 58.082 59.479 -1.397 RESID 295 (R): CB 30.192 30.192 29.919 0.272 RESID 295 (R): H 8.327 8.327 8.614 -0.287 RESID 296 (N): N 118.639 118.639 117.527 1.112 RESID 296 (N): HA 4.554 4.554 4.541 0.013 RESID 296 (N): C 176.830 176.830 177.081 -0.251 RESID 296 (N): CA 54.901 54.901 56.478 -1.577 RESID 296 (N): CB 38.115 38.115 38.530 -0.415 RESID 296 (N): H 8.257 8.257 8.297 -0.040 RESID 297 (E): N 123.935 123.935 120.346 3.589 RESID 297 (E): HA 4.266 4.266 4.168 0.098 RESID 297 (E): C 178.102 178.102 178.874 -0.772 RESID 297 (E): CA 58.897 58.897 59.084 -0.187 RESID 297 (E): CB 29.814 29.814 29.649 0.165 RESID 297 (E): H 8.185 8.185 7.677 0.508 RESID 298 (V): N 118.916 118.916 120.130 -1.214 RESID 298 (V): HA 3.399 3.399 3.599 -0.200 RESID 298 (V): C 177.131 177.131 177.712 -0.581 RESID 298 (V): CA 67.619 67.619 67.101 0.518 RESID 298 (V): CB 32.041 32.041 31.613 0.428 RESID 298 (V): H 8.095 8.095 8.656 -0.561 RESID 299 (K): N 117.791 117.791 120.252 -2.461 RESID 299 (K): HA 3.804 3.804 4.066 -0.262 RESID 299 (K): C 179.259 179.259 178.498 0.761 RESID 299 (K): CA 59.806 59.806 59.493 0.313 RESID 299 (K): CB 32.290 32.290 32.193 0.097 RESID 299 (K): H 7.771 7.771 7.725 0.046 RESID 300 (R): N 119.032 119.032 119.657 -0.625 RESID 300 (R): HA 3.934 3.934 4.120 -0.186 RESID 300 (R): C 179.680 179.680 179.125 0.555 RESID 300 (R): CA 59.444 59.444 58.665 0.779 RESID 300 (R): CB 30.190 30.190 29.874 0.316 RESID 300 (R): H 7.834 7.834 8.149 -0.315 RESID 301 (L): N 120.881 120.881 117.810 3.071 RESID 301 (L): HA 3.890 3.890 4.200 -0.310 RESID 301 (L): C 178.937 178.937 178.006 0.931 RESID 301 (L): CA 58.067 58.067 56.318 1.749 RESID 301 (L): CB 42.051 42.051 42.144 -0.093 RESID 301 (L): H 8.147 8.147 7.975 0.172 RESID 302 (L): N 116.294 116.294 118.829 -2.535 RESID 302 (L): HA 3.874 3.874 4.123 -0.249 RESID 302 (L): C 177.360 177.360 178.049 -0.689 RESID 302 (L): CA 57.498 57.498 57.238 0.260 RESID 302 (L): CB 41.506 41.506 42.415 -0.909 RESID 302 (L): H 8.331 8.331 7.704 0.627 RESID 303 (A): N 117.998 117.998 117.989 0.009 RESID 303 (A): HA 4.480 4.480 4.320 0.160 RESID 303 (A): C 177.554 177.554 177.760 -0.206 RESID 303 (A): CA 51.290 51.290 52.090 -0.800 RESID 303 (A): CB 19.810 19.810 19.618 0.192 RESID 303 (A): H 7.109 7.109 7.642 -0.533 RESID 304 (S): N 114.833 114.833 114.466 0.367 RESID 304 (S): HA 4.175 4.175 4.253 -0.078 RESID 304 (S): C 175.762 175.762 175.236 0.526 RESID 304 (S): CA 59.344 59.344 58.492 0.852 RESID 304 (S): CB 63.704 63.704 63.794 -0.090 RESID 304 (S): H 7.265 7.265 7.685 -0.420 RESID 305 (R): N 125.370 125.370 122.976 2.394 RESID 305 (R): HA 4.555 4.555 4.334 0.221 RESID 305 (R): C 175.442 175.442 176.166 -0.724 RESID 305 (R): CA 54.847 54.847 56.084 -1.236 RESID 305 (R): CB 30.415 30.415 29.896 0.519 RESID 305 (R): H 8.872 8.872 8.566 0.306 RESID 306 (N): N 120.536 120.536 123.076 -2.540 RESID 306 (N): HA 4.774 4.774 4.803 -0.029 RESID 306 (N): C 175.146 175.146 175.671 -0.525 RESID 306 (N): CA 52.434 52.434 52.805 -0.371 RESID 306 (N): CB 38.294 38.294 37.161 1.133 RESID 306 (N): H 8.367 8.367 7.812 0.555 RESID 307 (S): N 121.694 121.694 117.750 3.944 RESID 307 (S): HA 4.090 4.090 4.266 -0.176 RESID 307 (S): C 175.970 175.970 174.772 1.198 RESID 307 (S): CA 61.484 61.484 60.160 1.324 RESID 307 (S): CB 62.850 62.850 63.197 -0.347 RESID 307 (S): H 8.656 8.656 7.977 0.679 RESID 308 (K): N 120.961 120.961 119.012 1.949 RESID 308 (K): HA 4.115 4.115 4.245 -0.130 RESID 308 (K): C 178.999 178.999 177.727 1.272 RESID 308 (K): CA 58.606 58.606 57.936 0.670 RESID 308 (K): CB 31.614 31.614 32.626 -1.012 RESID 308 (K): H 8.060 8.060 8.273 -0.213 RESID 309 (E): N 118.377 118.377 118.825 -0.448 RESID 309 (E): HA 4.198 4.198 4.275 -0.077 RESID 309 (E): C 178.136 178.136 177.984 0.152 RESID 309 (E): CA 57.939 57.939 58.483 -0.544 RESID 309 (E): CB 30.115 30.115 29.709 0.406 RESID 309 (E): H 7.520 7.520 7.786 -0.266 RESID 310 (L): N 118.101 118.101 119.132 -1.031 RESID 310 (L): HA 4.168 4.168 4.214 -0.046 RESID 310 (L): C 179.112 179.112 177.581 1.531 RESID 310 (L): CA 56.583 56.583 55.989 0.594 RESID 310 (L): CB 41.611 41.611 41.721 -0.110 RESID 310 (L): H 7.741 7.741 7.489 0.252 RESID 311 (E): N 116.130 116.130 118.750 -2.620 RESID 311 (E): HA 4.342 4.342 4.218 0.124 RESID 311 (E): C 176.928 176.928 177.838 -0.910 RESID 311 (E): CA 58.216 58.216 58.061 0.155 RESID 311 (E): CB 29.608 29.608 30.335 -0.727 RESID 311 (E): H 7.747 7.747 8.056 -0.309 RESID 312 (T): N 106.131 106.131 117.730 -11.599 RESID 312 (T): HA 4.182 4.182 4.432 -0.250 RESID 312 (T): C 172.032 172.032 172.938 -0.906 RESID 312 (T): CA 61.539 61.539 64.187 -2.648 RESID 312 (T): CB 69.426 69.426 67.691 1.735 RESID 312 (T): H 7.446 7.446 7.962 -0.516 RESID 313 (L): N 120.178 120.178 116.392 3.786 RESID 313 (L): HA 5.869 5.869 5.347 0.522 RESID 313 (L): C 175.604 175.604 174.005 1.599 RESID 313 (L): CA 52.838 52.838 54.225 -1.387 RESID 313 (L): CB 46.851 46.851 45.852 1.000 RESID 313 (L): H 7.538 7.538 7.253 0.285 RESID 314 (I): N 113.990 113.990 112.952 1.038 RESID 314 (I): HA 4.717 4.717 4.750 -0.033 RESID 314 (I): C 173.530 173.530 173.374 0.156 RESID 314 (I): CA 59.368 59.368 59.761 -0.393 RESID 314 (I): CB 42.319 42.319 41.950 0.369 RESID 314 (I): H 8.904 8.904 8.660 0.244 RESID 315 (C): N 117.755 117.755 117.252 0.503 RESID 315 (C): HA 5.914 5.914 5.556 0.358 RESID 315 (C): C 174.153 174.153 173.409 0.744 RESID 315 (C): CA 57.187 57.187 55.623 1.563 RESID 315 (C): CB 31.754 31.754 30.526 1.228 RESID 315 (C): H 9.021 9.021 9.112 -0.091 RESID 316 (L): N 119.952 119.952 123.875 -3.923 RESID 316 (L): HA 5.363 5.363 4.640 0.723 RESID 316 (L): C 176.015 176.015 175.187 0.828 RESID 316 (L): CA 53.072 53.072 54.843 -1.771 RESID 316 (L): CB 45.891 45.891 43.825 2.066 RESID 316 (L): H 8.778 8.778 8.895 -0.117 RESID 317 (F): N 116.116 116.116 124.764 -8.648 RESID 317 (F): HA 4.158 4.158 5.253 -1.095 RESID 317 (F): CA 55.594 55.594 54.376 1.218 RESID 317 (F): CB 37.765 37.765 40.959 -3.194 RESID 317 (F): H 7.827 7.827 9.142 -1.315 RESID 318 (P): HA 5.322 5.322 4.708 0.614 RESID 318 (P): C 175.163 175.163 174.857 0.306 RESID 318 (P): CA 61.657 61.657 62.309 -0.652 RESID 318 (P): CB 34.356 34.356 31.500 2.856 RESID 319 (L): N 120.206 120.206 119.823 0.383 RESID 319 (L): HA 4.674 4.674 4.704 -0.030 RESID 319 (L): C 176.806 176.806 176.181 0.625 RESID 319 (L): CA 52.817 52.817 52.880 -0.063 RESID 319 (L): CB 45.029 45.029 40.904 4.125 RESID 319 (L): H 8.365 8.365 8.006 0.359 RESID 320 (S): N 117.220 117.220 118.758 -1.538 RESID 320 (S): HA 4.475 4.475 4.316 0.159 RESID 320 (S): C 174.677 174.677 175.013 -0.336 RESID 320 (S): CA 57.768 57.768 58.708 -0.940 RESID 320 (S): CB 64.118 64.118 63.864 0.254 RESID 320 (S): H 8.652 8.652 8.444 0.208 RESID 321 (D): N 121.514 121.514 119.441 2.073 RESID 321 (D): HA 4.471 4.471 4.603 -0.132 RESID 321 (D): C 176.811 176.811 176.370 0.441 RESID 321 (D): CA 55.388 55.388 55.596 -0.208 RESID 321 (D): CB 40.060 40.060 40.972 -0.912 RESID 321 (D): H 8.587 8.587 8.783 -0.196 RESID 322 (K): N 117.990 117.990 119.434 -1.444 RESID 322 (K): HA 4.331 4.331 4.510 -0.179 RESID 322 (K): C 176.804 176.804 176.170 0.634 RESID 322 (K): CA 55.545 55.545 55.619 -0.074 RESID 322 (K): CB 31.942 31.942 32.723 -0.781 RESID 322 (K): H 8.053 8.053 8.143 -0.090 RESID 323 (V): N 119.570 119.570 116.866 2.704 RESID 323 (V): HA 3.922 3.922 4.274 -0.352 RESID 323 (V): C 173.362 173.362 175.170 -1.808 RESID 323 (V): CA 63.294 63.294 61.128 2.166 RESID 323 (V): CB 32.410 32.410 32.968 -0.558 RESID 323 (V): H 7.333 7.333 7.594 -0.261 RESID 324 (S): N 118.908 118.908 114.395 4.513 RESID 324 (S): HA 5.104 5.104 4.846 0.258 RESID 324 (S): CA 55.114 55.114 56.233 -1.119 RESID 324 (S): CB 64.522 64.522 64.132 0.390 RESID 324 (S): H 7.099 7.099 7.767 -0.668 RESID 325 (P): HA 4.038 4.038 4.128 -0.090 RESID 325 (P): C 178.107 178.107 178.531 -0.424 RESID 325 (P): CA 66.275 66.275 65.587 0.688 RESID 325 (P): CB 31.873 31.873 31.930 -0.057 RESID 326 (S): N 111.480 111.480 114.158 -2.678 RESID 326 (S): HA 4.179 4.179 4.186 -0.007 RESID 326 (S): C 176.897 176.897 176.692 0.205 RESID 326 (S): CA 61.731 61.731 60.917 0.814 RESID 326 (S): CB 62.211 62.211 62.472 -0.261 RESID 326 (S): H 8.172 8.172 8.288 -0.116 RESID 327 (L): N 123.898 123.898 120.981 2.917 RESID 327 (L): HA 4.311 4.311 4.058 0.253 RESID 327 (L): C 180.292 180.292 178.914 1.378 RESID 327 (L): CA 57.921 57.921 57.454 0.467 RESID 327 (L): CB 42.694 42.694 41.407 1.287 RESID 327 (L): H 7.751 7.751 8.265 -0.514 RESID 328 (I): N 119.411 119.411 119.965 -0.554 RESID 328 (I): HA 3.627 3.627 3.625 0.002 RESID 328 (I): C 176.884 176.884 178.051 -1.167 RESID 328 (I): CA 65.153 65.153 65.820 -0.667 RESID 328 (I): CB 37.446 37.446 37.874 -0.428 RESID 328 (I): H 7.636 7.636 7.481 0.155 RESID 329 (C): N 120.430 120.430 117.842 2.588 RESID 329 (C): HA 3.743 3.743 3.925 -0.182 RESID 329 (C): C 176.205 176.205 177.240 -1.035 RESID 329 (C): CA 63.564 63.564 63.539 0.025 RESID 329 (C): CB 26.285 26.285 26.447 -0.162 RESID 329 (C): H 8.640 8.640 7.570 1.070 RESID 330 (Q): N 118.263 118.263 119.239 -0.976 RESID 330 (Q): HA 4.099 4.099 4.036 0.063 RESID 330 (Q): C 177.445 177.445 178.754 -1.309 RESID 330 (Q): CA 59.496 59.496 58.562 0.934 RESID 330 (Q): CB 28.469 28.469 27.903 0.566 RESID 330 (Q): H 8.213 8.213 8.062 0.151 RESID 331 (F): N 121.411 121.411 120.477 0.934 RESID 331 (F): HA 4.661 4.661 4.213 0.448 RESID 331 (F): C 177.475 177.475 177.491 -0.016 RESID 331 (F): CA 60.181 60.181 60.884 -0.703 RESID 331 (F): CB 39.561 39.561 38.934 0.627 RESID 331 (F): H 7.806 7.806 8.326 -0.520 RESID 332 (L): N 119.016 119.016 119.741 -0.725 RESID 332 (L): HA 3.508 3.508 3.751 -0.243 RESID 332 (L): C 178.495 178.495 179.002 -0.507 RESID 332 (L): CA 57.545 57.545 57.318 0.227 RESID 332 (L): CB 40.880 40.880 41.512 -0.632 RESID 332 (L): H 8.436 8.436 8.283 0.153 RESID 333 (Q): N 116.210 116.210 117.016 -0.806 RESID 333 (Q): HA 4.590 4.590 4.141 0.449 RESID 333 (Q): C 178.499 178.499 178.776 -0.277 RESID 333 (Q): CA 58.875 58.875 58.681 0.194 RESID 333 (Q): CB 30.846 30.846 28.523 2.323 RESID 333 (Q): H 8.236 8.236 8.481 -0.245 RESID 334 (E): N 117.050 117.050 120.047 -2.997 RESID 334 (E): HA 4.116 4.116 4.200 -0.084 RESID 334 (E): C 177.407 177.407 177.728 -0.321 RESID 334 (E): CA 58.756 58.756 59.165 -0.409 RESID 334 (E): CB 30.518 30.518 29.914 0.604 RESID 334 (E): H 8.926 8.926 8.272 0.654 RESID 335 (E): N 114.950 114.950 117.709 -2.759 RESID 335 (E): HA 4.354 4.354 4.163 0.191 RESID 335 (E): C 176.873 176.873 178.430 -1.557 RESID 335 (E): CA 57.018 57.018 57.085 -0.067 RESID 335 (E): CB 29.537 29.537 30.336 -0.799 RESID 335 (E): H 8.054 8.054 7.949 0.105 RESID 336 (I): N 115.649 115.649 116.465 -0.816 RESID 336 (I): HA 3.895 3.895 4.064 -0.169 RESID 336 (I): C 175.873 175.873 176.031 -0.158 RESID 336 (I): CA 58.097 58.097 60.808 -2.711 RESID 336 (I): CB 35.077 35.077 37.406 -2.329 RESID 336 (I): H 6.749 6.749 7.456 -0.707 RESID 337 (H): N 111.685 111.685 116.921 -5.236 RESID 337 (H): HA 4.520 4.520 4.343 0.177 RESID 337 (H): C 174.787 174.787 174.424 0.363 RESID 337 (H): CA 56.387 56.387 57.244 -0.857 RESID 337 (H): CB 24.947 24.947 27.790 -2.843 RESID 337 (H): H 6.652 6.652 7.808 -1.156 RESID 338 (I): N 118.069 118.069 116.714 1.355 RESID 338 (I): HA 4.433 4.433 4.212 0.221 RESID 338 (I): C 175.031 175.031 174.542 0.489 RESID 338 (I): CA 60.737 60.737 59.781 0.956 RESID 338 (I): CB 38.861 38.861 36.514 2.347 RESID 338 (I): H 7.963 7.963 7.351 0.612 RESID 339 (N): N 123.991 123.991 125.599 -1.608 RESID 339 (N): HA 4.691 4.691 4.621 0.070 RESID 339 (N): C 176.381 176.381 175.784 0.597 RESID 339 (N): CA 53.296 53.296 51.927 1.369 RESID 339 (N): CB 40.570 40.570 38.747 1.823 RESID 339 (N): H 9.222 9.222 7.942 1.280 RESID 340 (E): N 125.549 125.549 115.381 10.168 RESID 340 (E): HA 3.792 3.792 4.021 -0.229 RESID 340 (E): C 177.988 177.988 176.755 1.233 RESID 340 (E): CA 59.807 59.807 58.725 1.082 RESID 340 (E): CB 29.143 29.143 29.040 0.103 RESID 340 (E): H 8.971 8.971 8.792 0.179 RESID 341 (K): N 116.019 116.019 117.897 -1.878 RESID 341 (K): HA 4.117 4.117 4.266 -0.149 RESID 341 (K): C 177.283 177.283 177.498 -0.215 RESID 341 (K): CA 57.718 57.718 57.687 0.031 RESID 341 (K): CB 31.650 31.650 33.119 -1.469 RESID 341 (K): H 8.424 8.424 7.710 0.714 RESID 342 (D): N 117.576 117.576 119.408 -1.832 RESID 342 (D): HA 4.444 4.444 4.586 -0.142 RESID 342 (D): C 175.454 175.454 176.180 -0.726 RESID 342 (D): CA 56.002 56.002 56.646 -0.644 RESID 342 (D): CB 41.937 41.937 42.161 -0.224 RESID 342 (D): H 7.908 7.908 8.865 -0.957 RESID 343 (I): N 120.515 120.515 118.531 1.984 RESID 343 (I): HA 3.875 3.875 4.292 -0.417 RESID 343 (I): C 174.966 174.966 174.376 0.590 RESID 343 (I): CA 61.101 61.101 59.683 1.418 RESID 343 (I): CB 39.931 39.931 39.693 0.238 RESID 343 (I): H 7.480 7.480 7.453 0.027 RESID 344 (R): N 125.353 125.353 126.214 -0.861 RESID 344 (R): HA 4.291 4.291 4.229 0.062 RESID 344 (R): C 176.642 176.642 176.437 0.205 RESID 344 (R): CA 57.550 57.550 57.771 -0.221 RESID 344 (R): CB 30.848 30.848 31.567 -0.719 RESID 344 (R): H 9.063 9.063 8.729 0.334 RESID 345 (K): N 116.212 116.212 116.768 -0.556 RESID 345 (K): HA 4.417 4.417 4.418 -0.001 RESID 345 (K): C 173.004 173.004 173.895 -0.891 RESID 345 (K): CA 55.873 55.873 55.869 0.004 RESID 345 (K): CB 36.582 36.582 36.421 0.161 RESID 345 (K): H 7.569 7.569 7.552 0.017 RESID 346 (I): N 122.685 122.685 122.687 -0.002 RESID 346 (I): HA 4.731 4.731 5.004 -0.273 RESID 346 (I): C 174.163 174.163 173.771 0.392 RESID 346 (I): CA 60.843 60.843 58.609 2.234 RESID 346 (I): CB 40.816 40.816 40.765 0.051 RESID 346 (I): H 8.229 8.229 8.320 -0.091 RESID 347 (L): N 126.095 126.095 127.522 -1.427 RESID 347 (L): HA 4.775 4.775 4.759 0.016 RESID 347 (L): C 175.764 175.764 174.674 1.090 RESID 347 (L): CA 52.746 52.746 54.279 -1.533 RESID 347 (L): CB 45.364 45.364 45.697 -0.333 RESID 347 (L): H 9.279 9.279 8.653 0.626 RESID 348 (L): N 122.946 122.946 122.502 0.444 RESID 348 (L): HA 4.338 4.338 4.889 -0.551 RESID 348 (L): C 176.476 176.476 175.916 0.560 RESID 348 (L): CA 55.221 55.221 53.576 1.645 RESID 348 (L): CB 41.496 41.496 44.732 -3.236 RESID 348 (L): H 8.925 8.925 8.304 0.621 RESID 349 (V): N 123.378 123.378 122.288 1.090 RESID 349 (V): HA 4.385 4.385 4.501 -0.116 RESID 349 (V): C 176.335 176.335 175.107 1.228 RESID 349 (V): CA 59.595 59.595 60.463 -0.868 RESID 349 (V): CB 31.100 31.100 34.729 -3.629 RESID 349 (V): H 8.637 8.637 8.335 0.302 RESID 350 (S): N 124.152 124.152 123.820 0.332 RESID 350 (S): HA 3.907 3.907 4.366 -0.459 RESID 350 (S): C 177.518 177.518 174.665 2.853 RESID 350 (S): CA 62.261 62.261 59.531 2.730 RESID 350 (S): CB 62.301 62.301 63.222 -0.922 RESID 350 (S): H 8.755 8.755 8.774 -0.019 RESID 351 (D): N 119.224 119.224 119.953 -0.729 RESID 351 (D): HA 3.964 3.964 4.074 -0.110 RESID 351 (D): C 174.721 174.721 174.412 0.309 RESID 351 (D): CA 56.162 56.162 55.176 0.986 RESID 351 (D): CB 40.102 40.102 39.865 0.237 RESID 351 (D): H 9.011 9.011 8.311 0.700 RESID 352 (F): N 110.179 110.179 110.065 0.114 RESID 352 (F): HA 3.983 3.983 3.903 0.080 RESID 352 (F): C 173.268 173.268 173.994 -0.726 RESID 352 (F): CA 56.221 56.221 56.836 -0.615 RESID 352 (F): CB 39.789 39.789 39.522 0.267 RESID 352 (F): H 6.702 6.702 6.868 -0.166 RESID 353 (N): N 114.980 114.980 118.522 -3.542 RESID 353 (N): HA 4.665 4.665 4.543 0.122 RESID 353 (N): C 174.360 174.360 173.459 0.901 RESID 353 (N): CA 54.158 54.158 53.856 0.302 RESID 353 (N): CB 37.889 37.889 37.626 0.263 RESID 353 (N): H 7.708 7.708 7.901 -0.193 RESID 354 (G): N 102.117 102.117 105.878 -3.761 RESID 354 (G): C 173.093 173.093 171.567 1.526 RESID 354 (G): CA 45.413 45.413 45.262 0.151 RESID 354 (G): H 7.722 7.722 7.891 -0.169 RESID 355 (A): N 120.262 120.262 128.669 -8.407 RESID 355 (A): HA 5.055 5.055 5.018 0.037 RESID 355 (A): C 174.731 174.731 176.280 -1.549 RESID 355 (A): CA 51.429 51.429 50.071 1.358 RESID 355 (A): CB 22.924 22.924 19.896 3.028 RESID 355 (A): H 8.785 8.785 8.815 -0.030 RESID 356 (I): N 121.244 121.244 127.276 -6.032 RESID 356 (I): HA 4.711 4.711 4.998 -0.287 RESID 356 (I): C 174.154 174.154 174.030 0.124 RESID 356 (I): CA 60.570 60.570 60.782 -0.212 RESID 356 (I): CB 41.943 41.943 39.582 2.361 RESID 356 (I): H 9.390 9.390 8.254 1.136 RESID 357 (I): N 127.255 127.255 128.671 -1.416 RESID 357 (I): HA 4.433 4.433 4.795 -0.362 RESID 357 (I): C 174.004 174.004 174.631 -0.627 RESID 357 (I): CA 59.826 59.826 60.172 -0.346 RESID 357 (I): CB 38.965 38.965 42.725 -3.760 RESID 357 (I): H 9.291 9.291 9.134 0.157 RESID 358 (I): N 124.623 124.623 126.703 -2.080 RESID 358 (I): HA 4.293 4.293 4.719 -0.426 RESID 358 (I): C 176.052 176.052 175.944 0.108 RESID 358 (I): CA 61.079 61.079 60.412 0.667 RESID 358 (I): CB 38.373 38.373 37.512 0.861 RESID 358 (I): H 8.681 8.681 8.094 0.587 RESID 359 (F): N 126.100 126.100 125.284 0.816 RESID 359 (F): HA 5.130 5.130 4.228 0.902 RESID 359 (F): C 175.355 175.355 177.224 -1.869 RESID 359 (F): CA 58.156 58.156 62.872 -4.716 RESID 359 (F): CB 41.592 41.592 39.435 2.157 RESID 359 (F): H 9.086 9.086 8.471 0.615 RESID 360 (R): N 115.935 115.935 116.084 -0.149 RESID 360 (R): HA 4.068 4.068 4.500 -0.432 RESID 360 (R): C 175.099 175.099 174.727 0.372 RESID 360 (R): CA 58.594 58.594 55.929 2.664 RESID 360 (R): CB 30.664 30.664 31.890 -1.226 RESID 360 (R): H 8.268 8.268 8.598 -0.330 RESID 361 (D): N 113.892 113.892 117.001 -3.109 RESID 361 (D): HA 4.880 4.880 4.724 0.156 RESID 361 (D): C 176.087 176.087 176.156 -0.069 RESID 361 (D): CA 53.329 53.329 54.064 -0.735 RESID 361 (D): CB 44.131 44.131 42.749 1.382 RESID 361 (D): H 7.673 7.673 7.859 -0.186 RESID 362 (S): N 118.590 118.590 118.985 -0.395 RESID 362 (S): HA 4.310 4.310 4.314 -0.004 RESID 362 (S): C 176.600 176.600 176.356 0.244 RESID 362 (S): CA 60.739 60.739 61.170 -0.431 RESID 362 (S): CB 62.872 62.872 63.400 -0.528 RESID 362 (S): H 9.103 9.103 8.881 0.222 RESID 363 (K): N 125.872 125.872 121.508 4.364 RESID 363 (K): HA 4.134 4.134 4.068 0.066 RESID 363 (K): C 179.386 179.386 178.712 0.674 RESID 363 (K): CA 59.283 59.283 59.003 0.280 RESID 363 (K): CB 31.491 31.491 32.157 -0.666 RESID 363 (K): H 8.332 8.332 8.450 -0.118 RESID 364 (F): N 123.145 123.145 119.473 3.672 RESID 364 (F): HA 3.968 3.968 4.279 -0.311 RESID 364 (F): C 177.819 177.819 176.558 1.261 RESID 364 (F): CA 61.588 61.588 60.145 1.443 RESID 364 (F): CB 39.963 39.963 39.042 0.921 RESID 364 (F): H 8.482 8.482 7.560 0.922 RESID 365 (A): N 119.451 119.451 122.283 -2.832 RESID 365 (A): HA 3.396 3.396 3.452 -0.056 RESID 365 (A): C 178.100 178.100 179.196 -1.096 RESID 365 (A): CA 55.584 55.584 55.077 0.507 RESID 365 (A): CB 18.265 18.265 18.018 0.247 RESID 365 (A): H 7.835 7.835 8.659 -0.824 RESID 366 (A): N 117.626 117.626 119.922 -2.296 RESID 366 (A): HA 4.033 4.033 4.040 -0.007 RESID 366 (A): C 180.569 180.569 179.347 1.222 RESID 366 (A): CA 54.996 54.996 54.797 0.199 RESID 366 (A): CB 18.040 18.040 18.188 -0.148 RESID 366 (A): H 7.680 7.680 8.176 -0.496 RESID 367 (K): N 118.273 118.273 119.476 -1.203 RESID 367 (K): HA 3.998 3.998 4.017 -0.019 RESID 367 (K): C 178.964 178.964 178.174 0.790 RESID 367 (K): CA 58.803 58.803 59.038 -0.235 RESID 367 (K): CB 32.106 32.106 32.278 -0.172 RESID 367 (K): H 7.302 7.302 7.806 -0.504 RESID 368 (M): N 117.578 117.578 118.865 -1.287 RESID 368 (M): HA 4.273 4.273 4.116 0.157 RESID 368 (M): C 178.167 178.167 177.917 0.250 RESID 368 (M): CA 55.734 55.734 57.492 -1.758 RESID 368 (M): CB 32.382 32.382 32.166 0.216 RESID 368 (M): H 7.785 7.785 7.666 0.119 RESID 369 (L): N 120.984 120.984 122.994 -2.010 RESID 369 (L): HA 3.786 3.786 3.941 -0.155 RESID 369 (L): C 179.060 179.060 178.679 0.381 RESID 369 (L): CA 59.377 59.377 58.517 0.860 RESID 369 (L): CB 42.354 42.354 41.682 0.672 RESID 369 (L): H 8.197 8.197 7.828 0.369 RESID 370 (M): N 114.071 114.071 114.852 -0.781 RESID 370 (M): HA 4.277 4.277 4.158 0.119 RESID 370 (M): C 178.184 178.184 177.959 0.225 RESID 370 (M): CA 57.627 57.627 58.649 -1.022 RESID 370 (M): CB 32.543 32.543 32.715 -0.172 RESID 370 (M): H 7.018 7.018 7.820 -0.802 RESID 371 (I): N 118.056 118.056 116.876 1.180 RESID 371 (I): HA 3.885 3.885 3.967 -0.082 RESID 371 (I): C 177.491 177.491 177.057 0.434 RESID 371 (I): CA 63.571 63.571 63.089 0.482 RESID 371 (I): CB 38.716 38.716 38.449 0.267 RESID 371 (I): H 7.615 7.615 7.572 0.043 RESID 372 (L): N 116.858 116.858 120.593 -3.735 RESID 372 (L): HA 4.100 4.100 4.395 -0.295 RESID 372 (L): C 178.360 178.360 176.400 1.960 RESID 372 (L): CA 55.929 55.929 56.089 -0.160 RESID 372 (L): CB 42.309 42.309 43.168 -0.859 RESID 372 (L): H 8.160 8.160 8.093 0.067 RESID 373 (N): N 117.015 117.015 117.412 -0.397 RESID 373 (N): HA 4.348 4.348 4.710 -0.362 RESID 373 (N): C 175.671 175.671 174.773 0.898 RESID 373 (N): CA 55.793 55.793 54.300 1.493 RESID 373 (N): CB 38.434 38.434 38.697 -0.263 RESID 373 (N): H 7.058 7.058 7.984 -0.926 RESID 374 (G): N 116.878 116.878 110.433 6.445 RESID 374 (G): C 174.602 174.602 173.806 0.796 RESID 374 (G): CA 45.842 45.842 45.297 0.545 RESID 374 (G): H 9.053 9.053 8.145 0.908 RESID 375 (S): N 116.615 116.615 115.729 0.886 RESID 375 (S): HA 4.407 4.407 4.791 -0.384 RESID 375 (S): C 171.580 171.580 173.545 -1.965 RESID 375 (S): CA 59.280 59.280 56.950 2.330 RESID 375 (S): CB 64.303 64.303 65.167 -0.864 RESID 375 (S): H 7.666 7.666 8.267 -0.601 RESID 376 (Q): N 117.824 117.824 119.154 -1.330 RESID 376 (Q): HA 4.893 4.893 5.319 -0.426 RESID 376 (Q): C 175.033 175.033 174.913 0.120 RESID 376 (Q): CA 54.885 54.885 55.096 -0.212 RESID 376 (Q): CB 30.733 30.733 32.550 -1.817 RESID 376 (Q): H 8.381 8.381 8.406 -0.025 RESID 377 (F): N 124.095 124.095 123.449 0.646 RESID 377 (F): HA 4.472 4.472 4.741 -0.269 RESID 377 (F): C 174.760 174.760 174.497 0.263 RESID 377 (F): CA 56.009 56.009 58.947 -2.938 RESID 377 (F): CB 41.519 41.519 42.616 -1.097 RESID 377 (F): H 8.974 8.974 9.027 -0.053 RESID 378 (Q): N 126.108 126.108 123.740 2.368 RESID 378 (Q): HA 3.505 3.505 3.925 -0.420 RESID 378 (Q): C 176.162 176.162 175.453 0.709 RESID 378 (Q): CA 56.570 56.570 56.975 -0.405 RESID 378 (Q): CB 26.070 26.070 27.257 -1.187 RESID 378 (Q): H 9.139 9.139 8.826 0.313 RESID 379 (G): N 103.132 103.132 103.174 -0.042 RESID 379 (G): C 173.587 173.587 173.637 -0.050 RESID 379 (G): CA 45.382 45.382 45.094 0.287 RESID 379 (G): H 8.580 8.580 8.098 0.482 RESID 380 (K): N 119.783 119.783 119.508 0.275 RESID 380 (K): HA 4.697 4.697 4.741 -0.044 RESID 380 (K): C 174.500 174.500 174.952 -0.452 RESID 380 (K): CA 54.019 54.019 53.985 0.034 RESID 380 (K): CB 35.919 35.919 36.104 -0.185 RESID 380 (K): H 7.457 7.457 7.816 -0.359 RESID 381 (V): N 121.517 121.517 122.126 -0.609 RESID 381 (V): HA 4.294 4.294 4.650 -0.356 RESID 381 (V): C 176.729 176.729 176.024 0.705 RESID 381 (V): CA 63.176 63.176 61.720 1.456 RESID 381 (V): CB 32.073 32.073 32.370 -0.297 RESID 381 (V): H 8.256 8.256 8.493 -0.237 RESID 382 (I): N 124.746 124.746 126.314 -1.568 RESID 382 (I): HA 4.533 4.533 4.690 -0.157 RESID 382 (I): C 173.501 173.501 174.206 -0.705 RESID 382 (I): CA 59.249 59.249 59.338 -0.089 RESID 382 (I): CB 41.995 41.995 38.096 3.899 RESID 382 (I): H 8.788 8.788 8.395 0.393 RESID 383 (R): N 119.723 119.723 125.062 -5.339 RESID 383 (R): HA 4.608 4.608 4.906 -0.298 RESID 383 (R): C 173.979 173.979 174.783 -0.804 RESID 383 (R): CA 53.178 53.178 54.199 -1.021 RESID 383 (R): CB 31.724 31.724 32.946 -1.222 RESID 383 (R): H 8.500 8.500 8.543 -0.043 RESID 384 (S): N 110.386 110.386 114.102 -3.716 RESID 384 (S): HA 5.685 5.685 4.990 0.695 RESID 384 (S): C 174.791 174.791 174.011 0.780 RESID 384 (S): CA 54.419 54.419 57.110 -2.691 RESID 384 (S): CB 67.147 67.147 66.454 0.693 RESID 384 (S): H 7.700 7.700 8.194 -0.494 RESID 385 (G): N 106.738 106.738 105.580 1.158 RESID 385 (G): C 171.619 171.619 172.603 -0.984 RESID 385 (G): CA 45.904 45.904 45.768 0.136 RESID 385 (G): H 8.360 8.360 8.636 -0.276 RESID 386 (T): N 111.493 111.493 111.834 -0.341 RESID 386 (T): HA 4.604 4.604 4.710 -0.106 RESID 386 (T): C 175.600 175.600 175.919 -0.319 RESID 386 (T): CA 60.901 60.901 60.752 0.149 RESID 386 (T): CB 71.709 71.709 71.248 0.462 RESID 386 (T): H 9.274 9.274 8.211 1.063 RESID 387 (I): N 121.293 121.293 118.190 3.103 RESID 387 (I): HA 3.881 3.881 3.884 -0.003 RESID 387 (I): C 178.109 178.109 177.313 0.796 RESID 387 (I): CA 65.826 65.826 64.527 1.299 RESID 387 (I): CB 37.717 37.717 37.956 -0.239 RESID 387 (I): H 9.339 9.339 8.188 1.151 RESID 388 (N): N 117.358 117.358 118.246 -0.888 RESID 388 (N): HA 4.224 4.224 4.361 -0.137 RESID 388 (N): C 178.040 178.040 176.850 1.190 RESID 388 (N): CA 56.205 56.205 56.241 -0.036 RESID 388 (N): CB 37.719 37.719 38.518 -0.799 RESID 388 (N): H 8.162 8.162 7.878 0.284 RESID 389 (D): N 121.336 121.336 120.623 0.713 RESID 389 (D): HA 4.236 4.236 4.014 0.222 RESID 389 (D): C 177.813 177.813 177.645 0.168 RESID 389 (D): CA 57.639 57.639 56.529 1.110 RESID 389 (D): CB 40.497 40.497 40.447 0.050 RESID 389 (D): H 7.865 7.865 8.078 -0.213 RESID 390 (M): N 122.932 122.932 117.554 5.378 RESID 390 (M): HA 4.499 4.499 4.201 0.298 RESID 390 (M): C 178.081 178.081 177.834 0.247 RESID 390 (M): CA 58.402 58.402 59.215 -0.813 RESID 390 (M): CB 32.263 32.263 32.403 -0.140 RESID 390 (M): H 7.874 7.874 7.527 0.347 RESID 391 (K): N 118.764 118.764 120.515 -1.751 RESID 391 (K): HA 3.484 3.484 4.031 -0.547 RESID 391 (K): C 178.102 178.102 179.158 -1.056 RESID 391 (K): CA 60.070 60.070 60.006 0.064 RESID 391 (K): CB 32.468 32.468 32.136 0.332 RESID 391 (K): H 7.994 7.994 7.431 0.563 RESID 392 (R): N 118.974 118.974 119.373 -0.399 RESID 392 (R): HA 3.971 3.971 4.116 -0.145 RESID 392 (R): C 178.433 178.433 178.754 -0.321 RESID 392 (R): CA 59.485 59.485 58.361 1.124 RESID 392 (R): CB 30.282 30.282 29.507 0.775 RESID 392 (R): H 8.088 8.088 7.893 0.195 RESID 393 (Y): N 119.904 119.904 119.045 0.859 RESID 393 (Y): HA 4.017 4.017 4.037 -0.020 RESID 393 (Y): C 177.819 177.819 178.057 -0.238 RESID 393 (Y): CA 61.926 61.926 58.630 3.296 RESID 393 (Y): CB 39.373 39.373 36.739 2.634 RESID 393 (Y): H 8.058 8.058 7.811 0.247 RESID 394 (Y): N 119.418 119.418 120.629 -1.211 RESID 394 (Y): HA 4.167 4.167 4.343 -0.176 RESID 394 (Y): C 177.920 177.920 177.267 0.653 RESID 394 (Y): CA 61.764 61.764 60.488 1.276 RESID 394 (Y): CB 39.162 39.162 38.451 0.711 RESID 394 (Y): H 7.846 7.846 8.551 -0.705 RESID 395 (N): N 117.373 117.373 118.052 -0.679 RESID 395 (N): HA 4.414 4.414 3.982 0.432 RESID 395 (N): C 176.906 176.906 177.371 -0.465 RESID 395 (N): CA 55.691 55.691 56.702 -1.011 RESID 395 (N): CB 38.472 38.472 38.017 0.455 RESID 395 (N): H 8.499 8.499 8.120 0.379 RESID 396 (N): N 118.101 118.101 118.187 -0.086 RESID 396 (N): HA 4.531 4.531 4.455 0.076 RESID 396 (N): C 176.450 176.450 177.249 -0.799 RESID 396 (N): CA 54.775 54.775 55.056 -0.281 RESID 396 (N): CB 38.543 38.543 38.465 0.078 RESID 396 (N): H 8.081 8.081 8.035 0.046 RESID 397 (Q): N 118.903 118.903 119.004 -0.101 RESID 397 (Q): HA 3.977 3.977 4.177 -0.200 RESID 397 (Q): C 176.907 176.907 177.876 -0.969 RESID 397 (Q): CA 56.815 56.815 58.161 -1.346 RESID 397 (Q): CB 28.610 28.610 28.726 -0.116 RESID 397 (Q): H 7.772 7.772 7.794 -0.022 RESID 398 (Q): N 118.101 118.101 117.056 1.045 RESID 398 (Q): HA 3.920 3.920 4.107 -0.187 RESID 398 (Q): C 176.321 176.321 176.949 -0.628 RESID 398 (Q): CA 56.554 56.554 57.231 -0.677 RESID 398 (Q): CB 28.650 28.650 29.141 -0.491 RESID 398 (Q): H 7.854 7.854 8.187 -0.333 N HA C CA CB H RESID 294 (E): 2.824 0.103 -1.545 -0.912 0.858 -0.234 RESID 295 (R): 1.584 0.102 -1.052 -1.397 0.272 -0.287 RESID 296 (N): 1.112 0.013 -0.251 -1.577 -0.415 -0.040 RESID 297 (E): 3.589 0.098 -0.772 -0.187 0.165 0.508 RESID 298 (V): -1.214 -0.200 -0.581 0.518 0.428 -0.561 RESID 299 (K): -2.461 -0.262 0.761 0.313 0.097 0.046 RESID 300 (R): -0.625 -0.186 0.555 0.779 0.316 -0.315 RESID 301 (L): 3.071 -0.310 0.931 1.749 -0.093 0.172 RESID 302 (L): -2.535 -0.249 -0.689 0.260 -0.909 0.627 RESID 303 (A): 0.009 0.160 -0.206 -0.800 0.192 -0.533 RESID 304 (S): 0.367 -0.078 0.526 0.852 -0.090 -0.420 RESID 305 (R): 2.394 0.221 -0.724 -1.236 0.519 0.306 RESID 306 (N): -2.540 -0.029 -0.525 -0.371 1.133 0.555 RESID 307 (S): 3.944 -0.176 1.198 1.324 -0.347 0.679 RESID 308 (K): 1.949 -0.130 1.272 0.670 -1.012 -0.213 RESID 309 (E): -0.448 -0.077 0.152 -0.544 0.406 -0.266 RESID 310 (L): -1.031 -0.046 1.531 0.594 -0.110 0.252 RESID 311 (E): -2.620 0.124 -0.910 0.155 -0.727 -0.309 RESID 312 (T): -11.599 -0.250 -0.906 -2.648 1.735 -0.516 RESID 313 (L): 3.786 0.522 1.599 -1.387 1.000 0.285 RESID 314 (I): 1.038 -0.033 0.156 -0.393 0.369 0.244 RESID 315 (C): 0.503 0.358 0.744 1.563 1.228 -0.091 RESID 316 (L): -3.923 0.723 0.828 -1.771 2.066 -0.117 RESID 317 (F): -8.648 -1.095 ----- 1.218 -3.194 -1.315 RESID 318 (P): ----- 0.614 0.306 -0.652 2.856 ----- RESID 319 (L): 0.383 -0.030 0.625 -0.063 4.125 0.359 RESID 320 (S): -1.538 0.159 -0.336 -0.940 0.254 0.208 RESID 321 (D): 2.073 -0.132 0.441 -0.208 -0.912 -0.196 RESID 322 (K): -1.444 -0.179 0.634 -0.074 -0.781 -0.090 RESID 323 (V): 2.704 -0.352 -1.808 2.166 -0.558 -0.261 RESID 324 (S): 4.513 0.258 ----- -1.119 0.390 -0.668 RESID 325 (P): ----- -0.090 -0.424 0.688 -0.057 ----- RESID 326 (S): -2.678 -0.007 0.205 0.814 -0.261 -0.116 RESID 327 (L): 2.917 0.253 1.378 0.467 1.287 -0.514 RESID 328 (I): -0.554 0.002 -1.167 -0.667 -0.428 0.155 RESID 329 (C): 2.588 -0.182 -1.035 0.025 -0.162 1.070 RESID 330 (Q): -0.976 0.063 -1.309 0.934 0.566 0.151 RESID 331 (F): 0.934 0.448 -0.016 -0.703 0.627 -0.520 RESID 332 (L): -0.725 -0.243 -0.507 0.227 -0.632 0.153 RESID 333 (Q): -0.806 0.449 -0.277 0.194 2.323 -0.245 RESID 334 (E): -2.997 -0.084 -0.321 -0.409 0.604 0.654 RESID 335 (E): -2.759 0.191 -1.557 -0.067 -0.799 0.105 RESID 336 (I): -0.816 -0.169 -0.158 -2.711 -2.329 -0.707 RESID 337 (H): -5.236 0.177 0.363 -0.857 -2.843 -1.156 RESID 338 (I): 1.355 0.221 0.489 0.956 2.347 0.612 RESID 339 (N): -1.608 0.070 0.597 1.369 1.823 1.280 RESID 340 (E): 10.168 -0.229 1.233 1.082 0.103 0.179 RESID 341 (K): -1.878 -0.149 -0.215 0.031 -1.469 0.714 RESID 342 (D): -1.832 -0.142 -0.726 -0.644 -0.224 -0.957 RESID 343 (I): 1.984 -0.417 0.590 1.418 0.238 0.027 RESID 344 (R): -0.861 0.062 0.205 -0.221 -0.719 0.334 RESID 345 (K): -0.556 -0.001 -0.891 0.004 0.161 0.017 RESID 346 (I): -0.002 -0.273 0.392 2.234 0.051 -0.091 RESID 347 (L): -1.427 0.016 1.090 -1.533 -0.333 0.626 RESID 348 (L): 0.444 -0.551 0.560 1.645 -3.236 0.621 RESID 349 (V): 1.090 -0.116 1.228 -0.868 -3.629 0.302 RESID 350 (S): 0.332 -0.459 2.853 2.730 -0.922 -0.019 RESID 351 (D): -0.729 -0.110 0.309 0.986 0.237 0.700 RESID 352 (F): 0.114 0.080 -0.726 -0.615 0.267 -0.166 RESID 353 (N): -3.542 0.122 0.901 0.302 0.263 -0.193 RESID 354 (G): -3.761 ----- 1.526 0.151 ----- -0.169 RESID 355 (A): -8.407 0.037 -1.549 1.358 3.028 -0.030 RESID 356 (I): -6.032 -0.287 0.124 -0.212 2.361 1.136 RESID 357 (I): -1.416 -0.362 -0.627 -0.346 -3.760 0.157 RESID 358 (I): -2.080 -0.426 0.108 0.667 0.861 0.587 RESID 359 (F): 0.816 0.902 -1.869 -4.716 2.157 0.615 RESID 360 (R): -0.149 -0.432 0.372 2.664 -1.226 -0.330 RESID 361 (D): -3.109 0.156 -0.069 -0.735 1.382 -0.186 RESID 362 (S): -0.395 -0.004 0.244 -0.431 -0.528 0.222 RESID 363 (K): 4.364 0.066 0.674 0.280 -0.666 -0.118 RESID 364 (F): 3.672 -0.311 1.261 1.443 0.921 0.922 RESID 365 (A): -2.832 -0.056 -1.096 0.507 0.247 -0.824 RESID 366 (A): -2.296 -0.007 1.222 0.199 -0.148 -0.496 RESID 367 (K): -1.203 -0.019 0.790 -0.235 -0.172 -0.504 RESID 368 (M): -1.287 0.157 0.250 -1.758 0.216 0.119 RESID 369 (L): -2.010 -0.155 0.381 0.860 0.672 0.369 RESID 370 (M): -0.781 0.119 0.225 -1.022 -0.172 -0.802 RESID 371 (I): 1.180 -0.082 0.434 0.482 0.267 0.043 RESID 372 (L): -3.735 -0.295 1.960 -0.160 -0.859 0.067 RESID 373 (N): -0.397 -0.362 0.898 1.493 -0.263 -0.926 RESID 374 (G): 6.445 ----- 0.796 0.545 ----- 0.908 RESID 375 (S): 0.886 -0.384 -1.965 2.330 -0.864 -0.601 RESID 376 (Q): -1.330 -0.426 0.120 -0.212 -1.817 -0.025 RESID 377 (F): 0.646 -0.269 0.263 -2.938 -1.097 -0.053 RESID 378 (Q): 2.368 -0.420 0.709 -0.405 -1.187 0.313 RESID 379 (G): -0.042 ----- -0.050 0.287 ----- 0.482 RESID 380 (K): 0.275 -0.044 -0.452 0.034 -0.185 -0.359 RESID 381 (V): -0.609 -0.356 0.705 1.456 -0.297 -0.237 RESID 382 (I): -1.568 -0.157 -0.705 -0.089 3.899 0.393 RESID 383 (R): -5.339 -0.298 -0.804 -1.021 -1.222 -0.043 RESID 384 (S): -3.716 0.695 0.780 -2.691 0.693 -0.494 RESID 385 (G): 1.158 ----- -0.984 0.136 ----- -0.276 RESID 386 (T): -0.341 -0.106 -0.319 0.149 0.462 1.063 RESID 387 (I): 3.103 -0.003 0.796 1.299 -0.239 1.151 RESID 388 (N): -0.888 -0.137 1.190 -0.036 -0.799 0.284 RESID 389 (D): 0.713 0.222 0.168 1.110 0.050 -0.213 RESID 390 (M): 5.378 0.298 0.247 -0.813 -0.140 0.347 RESID 391 (K): -1.751 -0.547 -1.056 0.064 0.332 0.563 RESID 392 (R): -0.399 -0.145 -0.321 1.124 0.775 0.195 RESID 393 (Y): 0.859 -0.020 -0.238 3.296 2.634 0.247 RESID 394 (Y): -1.211 -0.176 0.653 1.276 0.711 -0.705 RESID 395 (N): -0.679 0.432 -0.465 -1.011 0.455 0.379 RESID 396 (N): -0.086 0.076 -0.799 -0.281 0.078 0.046 RESID 397 (Q): -0.101 -0.200 -0.969 -1.346 -0.116 -0.022 RESID 398 (Q): 1.045 -0.187 -0.628 -0.677 -0.491 -0.333 DATA CS_STAT_INFO N RMS: 2.991 ppm Count: 104 Average Difference: 0.338 +/- 2.986 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 110 Average Difference: 0.028 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.907 ppm Count: 104 Average Difference: -0.052 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 106 Average Difference: -0.040 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.353 ppm Count: 102 Average Difference: -0.082 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 104 Average Difference: -0.033 +/- 0.510 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 118.820 6.262 RESID 293 (L): HA 4.292 4.292 4.890 -0.598 RESID 293 (L): C 177.442 177.442 176.713 0.729 RESID 293 (L): CA 55.523 55.523 54.740 0.783 RESID 293 (L): CB 42.516 42.516 43.233 -0.718 RESID 293 (L): H 8.321 8.321 8.305 0.016 RESID 294 (E): N 122.906 122.906 123.308 -0.402 RESID 294 (E): HA 4.069 4.069 3.986 0.083 RESID 294 (E): C 177.158 177.158 178.665 -1.507 RESID 294 (E): CA 58.307 58.307 59.963 -1.656 RESID 294 (E): CB 29.676 29.676 29.524 0.152 RESID 294 (E): H 8.521 8.521 8.954 -0.433 RESID 295 (R): N 120.270 120.270 116.643 3.627 RESID 295 (R): HA 4.131 4.131 4.020 0.111 RESID 295 (R): C 177.768 177.768 178.699 -0.931 RESID 295 (R): CA 58.082 58.082 59.419 -1.337 RESID 295 (R): CB 30.192 30.192 29.894 0.298 RESID 295 (R): H 8.327 8.327 8.593 -0.266 RESID 296 (N): N 118.639 118.639 118.605 0.034 RESID 296 (N): HA 4.554 4.554 4.597 -0.043 RESID 296 (N): C 176.830 176.830 177.218 -0.388 RESID 296 (N): CA 54.901 54.901 56.010 -1.109 RESID 296 (N): CB 38.115 38.115 38.307 -0.192 RESID 296 (N): H 8.257 8.257 8.084 0.173 RESID 297 (E): N 123.935 123.935 121.809 2.126 RESID 297 (E): HA 4.266 4.266 4.152 0.114 RESID 297 (E): C 178.102 178.102 179.278 -1.176 RESID 297 (E): CA 58.897 58.897 59.423 -0.526 RESID 297 (E): CB 29.814 29.814 29.844 -0.030 RESID 297 (E): H 8.185 8.185 7.986 0.199 RESID 298 (V): N 118.916 118.916 118.920 -0.004 RESID 298 (V): HA 3.399 3.399 3.567 -0.168 RESID 298 (V): C 177.131 177.131 177.575 -0.444 RESID 298 (V): CA 67.619 67.619 66.362 1.257 RESID 298 (V): CB 32.041 32.041 31.613 0.428 RESID 298 (V): H 8.095 8.095 8.725 -0.630 RESID 299 (K): N 117.791 117.791 120.681 -2.890 RESID 299 (K): HA 3.804 3.804 3.993 -0.189 RESID 299 (K): C 179.259 179.259 178.747 0.512 RESID 299 (K): CA 59.806 59.806 59.645 0.161 RESID 299 (K): CB 32.290 32.290 32.168 0.122 RESID 299 (K): H 7.771 7.771 7.633 0.138 RESID 300 (R): N 119.032 119.032 118.850 0.182 RESID 300 (R): HA 3.934 3.934 4.095 -0.161 RESID 300 (R): C 179.680 179.680 179.206 0.474 RESID 300 (R): CA 59.444 59.444 58.416 1.028 RESID 300 (R): CB 30.190 30.190 29.778 0.412 RESID 300 (R): H 7.834 7.834 8.282 -0.448 RESID 301 (L): N 120.881 120.881 119.663 1.218 RESID 301 (L): HA 3.890 3.890 4.190 -0.300 RESID 301 (L): C 178.937 178.937 178.396 0.541 RESID 301 (L): CA 58.067 58.067 57.141 0.926 RESID 301 (L): CB 42.051 42.051 41.991 0.060 RESID 301 (L): H 8.147 8.147 7.826 0.321 RESID 302 (L): N 116.294 116.294 118.998 -2.704 RESID 302 (L): HA 3.874 3.874 4.032 -0.158 RESID 302 (L): C 177.360 177.360 177.731 -0.371 RESID 302 (L): CA 57.498 57.498 57.583 -0.085 RESID 302 (L): CB 41.506 41.506 42.517 -1.011 RESID 302 (L): H 8.331 8.331 7.727 0.604 RESID 303 (A): N 117.998 117.998 118.126 -0.128 RESID 303 (A): HA 4.480 4.480 4.382 0.098 RESID 303 (A): C 177.554 177.554 177.867 -0.313 RESID 303 (A): CA 51.290 51.290 52.359 -1.069 RESID 303 (A): CB 19.810 19.810 19.562 0.247 RESID 303 (A): H 7.109 7.109 7.596 -0.487 RESID 304 (S): N 114.833 114.833 114.869 -0.036 RESID 304 (S): HA 4.175 4.175 4.276 -0.101 RESID 304 (S): C 175.762 175.762 174.989 0.773 RESID 304 (S): CA 59.344 59.344 59.678 -0.334 RESID 304 (S): CB 63.704 63.704 63.600 0.104 RESID 304 (S): H 7.265 7.265 7.682 -0.417 RESID 305 (R): N 125.370 125.370 124.832 0.538 RESID 305 (R): HA 4.555 4.555 4.318 0.237 RESID 305 (R): C 175.442 175.442 175.909 -0.467 RESID 305 (R): CA 54.847 54.847 56.217 -1.370 RESID 305 (R): CB 30.415 30.415 30.866 -0.451 RESID 305 (R): H 8.872 8.872 8.470 0.402 RESID 306 (N): N 120.536 120.536 119.730 0.806 RESID 306 (N): HA 4.774 4.774 4.646 0.128 RESID 306 (N): C 175.146 175.146 176.164 -1.018 RESID 306 (N): CA 52.434 52.434 53.243 -0.809 RESID 306 (N): CB 38.294 38.294 37.870 0.424 RESID 306 (N): H 8.367 8.367 8.145 0.222 RESID 307 (S): N 121.694 121.694 122.695 -1.001 RESID 307 (S): HA 4.090 4.090 4.268 -0.178 RESID 307 (S): C 175.970 175.970 175.008 0.962 RESID 307 (S): CA 61.484 61.484 60.031 1.453 RESID 307 (S): CB 62.850 62.850 62.916 -0.066 RESID 307 (S): H 8.656 8.656 8.695 -0.039 RESID 308 (K): N 120.961 120.961 122.444 -1.483 RESID 308 (K): HA 4.115 4.115 4.464 -0.349 RESID 308 (K): C 178.999 178.999 178.419 0.580 RESID 308 (K): CA 58.606 58.606 58.923 -0.317 RESID 308 (K): CB 31.614 31.614 32.390 -0.776 RESID 308 (K): H 8.060 8.060 7.688 0.372 RESID 309 (E): N 118.377 118.377 120.044 -1.667 RESID 309 (E): HA 4.198 4.198 4.196 0.002 RESID 309 (E): C 178.136 178.136 178.649 -0.513 RESID 309 (E): CA 57.939 57.939 59.474 -1.535 RESID 309 (E): CB 30.115 30.115 29.681 0.434 RESID 309 (E): H 7.520 7.520 7.889 -0.369 RESID 310 (L): N 118.101 118.101 116.740 1.361 RESID 310 (L): HA 4.168 4.168 4.178 -0.010 RESID 310 (L): C 179.112 179.112 178.344 0.768 RESID 310 (L): CA 56.583 56.583 56.316 0.267 RESID 310 (L): CB 41.611 41.611 40.471 1.140 RESID 310 (L): H 7.741 7.741 7.558 0.183 RESID 311 (E): N 116.130 116.130 119.079 -2.949 RESID 311 (E): HA 4.342 4.342 4.161 0.181 RESID 311 (E): C 176.928 176.928 178.970 -2.042 RESID 311 (E): CA 58.216 58.216 58.474 -0.258 RESID 311 (E): CB 29.608 29.608 29.620 -0.012 RESID 311 (E): H 7.747 7.747 7.642 0.105 RESID 312 (T): N 106.131 106.131 117.560 -11.429 RESID 312 (T): HA 4.182 4.182 4.171 0.011 RESID 312 (T): C 172.032 172.032 176.151 -4.119 RESID 312 (T): CA 61.539 61.539 65.605 -4.066 RESID 312 (T): CB 69.426 69.426 69.047 0.379 RESID 312 (T): H 7.446 7.446 7.857 -0.411 RESID 313 (L): N 120.178 120.178 117.218 2.960 RESID 313 (L): HA 5.869 5.869 4.877 0.992 RESID 313 (L): C 175.604 175.604 175.237 0.367 RESID 313 (L): CA 52.838 52.838 54.197 -1.359 RESID 313 (L): CB 46.851 46.851 44.570 2.281 RESID 313 (L): H 7.538 7.538 7.719 -0.181 RESID 314 (I): N 113.990 113.990 109.613 4.377 RESID 314 (I): HA 4.717 4.717 4.653 0.064 RESID 314 (I): C 173.530 173.530 173.822 -0.292 RESID 314 (I): CA 59.368 59.368 59.063 0.305 RESID 314 (I): CB 42.319 42.319 41.713 0.606 RESID 314 (I): H 8.904 8.904 8.293 0.611 RESID 315 (C): N 117.755 117.755 120.014 -2.259 RESID 315 (C): HA 5.914 5.914 5.495 0.419 RESID 315 (C): C 174.153 174.153 174.883 -0.730 RESID 315 (C): CA 57.187 57.187 56.902 0.285 RESID 315 (C): CB 31.754 31.754 27.916 3.838 RESID 315 (C): H 9.021 9.021 8.976 0.045 RESID 316 (L): N 119.952 119.952 125.353 -5.401 RESID 316 (L): HA 5.363 5.363 5.142 0.221 RESID 316 (L): C 176.015 176.015 176.104 -0.089 RESID 316 (L): CA 53.072 53.072 55.003 -1.931 RESID 316 (L): CB 45.891 45.891 42.987 2.904 RESID 316 (L): H 8.778 8.778 9.204 -0.426 RESID 317 (F): N 116.116 116.116 125.016 -8.900 RESID 317 (F): HA 4.158 4.158 5.063 -0.905 RESID 317 (F): CA 55.594 55.594 53.254 2.340 RESID 317 (F): CB 37.765 37.765 40.082 -2.317 RESID 317 (F): H 7.827 7.827 8.761 -0.934 RESID 318 (P): HA 5.322 5.322 4.495 0.827 RESID 318 (P): C 175.163 175.163 175.010 0.153 RESID 318 (P): CA 61.657 61.657 62.100 -0.443 RESID 318 (P): CB 34.356 34.356 30.688 3.668 RESID 319 (L): N 120.206 120.206 117.100 3.106 RESID 319 (L): HA 4.674 4.674 4.461 0.213 RESID 319 (L): C 176.806 176.806 175.705 1.101 RESID 319 (L): CA 52.817 52.817 53.600 -0.783 RESID 319 (L): CB 45.029 45.029 44.524 0.505 RESID 319 (L): H 8.365 8.365 7.422 0.943 RESID 320 (S): N 117.220 117.220 115.827 1.393 RESID 320 (S): HA 4.475 4.475 4.430 0.045 RESID 320 (S): C 174.677 174.677 174.674 0.003 RESID 320 (S): CA 57.768 57.768 57.696 0.072 RESID 320 (S): CB 64.118 64.118 63.812 0.306 RESID 320 (S): H 8.652 8.652 8.323 0.329 RESID 321 (D): N 121.514 121.514 119.636 1.878 RESID 321 (D): HA 4.471 4.471 4.593 -0.122 RESID 321 (D): C 176.811 176.811 176.232 0.579 RESID 321 (D): CA 55.388 55.388 55.037 0.351 RESID 321 (D): CB 40.060 40.060 40.870 -0.810 RESID 321 (D): H 8.587 8.587 8.603 -0.016 RESID 322 (K): N 117.990 117.990 119.529 -1.539 RESID 322 (K): HA 4.331 4.331 4.464 -0.133 RESID 322 (K): C 176.804 176.804 175.450 1.354 RESID 322 (K): CA 55.545 55.545 55.774 -0.229 RESID 322 (K): CB 31.942 31.942 32.922 -0.980 RESID 322 (K): H 8.053 8.053 8.235 -0.182 RESID 323 (V): N 119.570 119.570 116.494 3.076 RESID 323 (V): HA 3.922 3.922 4.493 -0.571 RESID 323 (V): C 173.362 173.362 175.418 -2.056 RESID 323 (V): CA 63.294 63.294 60.606 2.688 RESID 323 (V): CB 32.410 32.410 32.971 -0.561 RESID 323 (V): H 7.333 7.333 7.648 -0.315 RESID 324 (S): N 118.908 118.908 115.123 3.785 RESID 324 (S): HA 5.104 5.104 4.838 0.266 RESID 324 (S): CA 55.114 55.114 56.023 -0.909 RESID 324 (S): CB 64.522 64.522 64.964 -0.442 RESID 324 (S): H 7.099 7.099 8.128 -1.029 RESID 325 (P): HA 4.038 4.038 4.101 -0.063 RESID 325 (P): C 178.107 178.107 178.377 -0.270 RESID 325 (P): CA 66.275 66.275 65.632 0.643 RESID 325 (P): CB 31.873 31.873 31.882 -0.009 RESID 326 (S): N 111.480 111.480 113.133 -1.653 RESID 326 (S): HA 4.179 4.179 4.258 -0.079 RESID 326 (S): C 176.897 176.897 176.712 0.185 RESID 326 (S): CA 61.731 61.731 61.155 0.576 RESID 326 (S): CB 62.211 62.211 62.552 -0.341 RESID 326 (S): H 8.172 8.172 8.472 -0.300 RESID 327 (L): N 123.898 123.898 123.474 0.424 RESID 327 (L): HA 4.311 4.311 4.037 0.274 RESID 327 (L): C 180.292 180.292 178.955 1.337 RESID 327 (L): CA 57.921 57.921 57.477 0.444 RESID 327 (L): CB 42.694 42.694 41.594 1.100 RESID 327 (L): H 7.751 7.751 7.235 0.516 RESID 328 (I): N 119.411 119.411 119.532 -0.121 RESID 328 (I): HA 3.627 3.627 3.657 -0.030 RESID 328 (I): C 176.884 176.884 178.120 -1.236 RESID 328 (I): CA 65.153 65.153 66.272 -1.119 RESID 328 (I): CB 37.446 37.446 37.680 -0.234 RESID 328 (I): H 7.636 7.636 7.566 0.070 RESID 329 (C): N 120.430 120.430 117.538 2.892 RESID 329 (C): HA 3.743 3.743 3.983 -0.240 RESID 329 (C): C 176.205 176.205 177.283 -1.078 RESID 329 (C): CA 63.564 63.564 62.964 0.600 RESID 329 (C): CB 26.285 26.285 26.570 -0.285 RESID 329 (C): H 8.640 8.640 7.736 0.904 RESID 330 (Q): N 118.263 118.263 119.416 -1.153 RESID 330 (Q): HA 4.099 4.099 4.023 0.076 RESID 330 (Q): C 177.445 177.445 178.824 -1.379 RESID 330 (Q): CA 59.496 59.496 58.581 0.915 RESID 330 (Q): CB 28.469 28.469 27.800 0.669 RESID 330 (Q): H 8.213 8.213 8.043 0.170 RESID 331 (F): N 121.411 121.411 120.663 0.748 RESID 331 (F): HA 4.661 4.661 4.230 0.431 RESID 331 (F): C 177.475 177.475 177.424 0.051 RESID 331 (F): CA 60.181 60.181 60.912 -0.731 RESID 331 (F): CB 39.561 39.561 38.916 0.645 RESID 331 (F): H 7.806 7.806 8.097 -0.291 RESID 332 (L): N 119.016 119.016 119.354 -0.338 RESID 332 (L): HA 3.508 3.508 3.630 -0.122 RESID 332 (L): C 178.495 178.495 179.152 -0.657 RESID 332 (L): CA 57.545 57.545 57.664 -0.119 RESID 332 (L): CB 40.880 40.880 41.536 -0.656 RESID 332 (L): H 8.436 8.436 7.859 0.577 RESID 333 (Q): N 116.210 116.210 117.232 -1.022 RESID 333 (Q): HA 4.590 4.590 4.253 0.337 RESID 333 (Q): C 178.499 178.499 178.641 -0.142 RESID 333 (Q): CA 58.875 58.875 58.429 0.446 RESID 333 (Q): CB 30.846 30.846 28.420 2.426 RESID 333 (Q): H 8.236 8.236 8.469 -0.233 RESID 334 (E): N 117.050 117.050 119.756 -2.706 RESID 334 (E): HA 4.116 4.116 4.168 -0.052 RESID 334 (E): C 177.407 177.407 178.137 -0.730 RESID 334 (E): CA 58.756 58.756 58.969 -0.213 RESID 334 (E): CB 30.518 30.518 29.724 0.794 RESID 334 (E): H 8.926 8.926 8.211 0.715 RESID 335 (E): N 114.950 114.950 116.936 -1.986 RESID 335 (E): HA 4.354 4.354 4.302 0.052 RESID 335 (E): C 176.873 176.873 178.258 -1.385 RESID 335 (E): CA 57.018 57.018 57.168 -0.150 RESID 335 (E): CB 29.537 29.537 31.263 -1.726 RESID 335 (E): H 8.054 8.054 7.823 0.231 RESID 336 (I): N 115.649 115.649 117.417 -1.768 RESID 336 (I): HA 3.895 3.895 4.139 -0.244 RESID 336 (I): C 175.873 175.873 175.781 0.092 RESID 336 (I): CA 58.097 58.097 60.139 -2.042 RESID 336 (I): CB 35.077 35.077 37.098 -2.021 RESID 336 (I): H 6.749 6.749 7.478 -0.729 RESID 337 (H): N 111.685 111.685 115.900 -4.215 RESID 337 (H): HA 4.520 4.520 4.313 0.207 RESID 337 (H): C 174.787 174.787 173.999 0.788 RESID 337 (H): CA 56.387 56.387 56.891 -0.504 RESID 337 (H): CB 24.947 24.947 27.837 -2.890 RESID 337 (H): H 6.652 6.652 7.682 -1.030 RESID 338 (I): N 118.069 118.069 119.915 -1.846 RESID 338 (I): HA 4.433 4.433 3.885 0.548 RESID 338 (I): C 175.031 175.031 174.927 0.104 RESID 338 (I): CA 60.737 60.737 63.111 -2.374 RESID 338 (I): CB 38.861 38.861 37.979 0.882 RESID 338 (I): H 7.963 7.963 7.448 0.515 RESID 339 (N): N 123.991 123.991 124.782 -0.791 RESID 339 (N): HA 4.691 4.691 4.811 -0.120 RESID 339 (N): C 176.381 176.381 175.811 0.570 RESID 339 (N): CA 53.296 53.296 51.904 1.392 RESID 339 (N): CB 40.570 40.570 39.324 1.246 RESID 339 (N): H 9.222 9.222 7.673 1.549 RESID 340 (E): N 125.549 125.549 116.986 8.563 RESID 340 (E): HA 3.792 3.792 4.014 -0.222 RESID 340 (E): C 177.988 177.988 177.044 0.944 RESID 340 (E): CA 59.807 59.807 59.006 0.801 RESID 340 (E): CB 29.143 29.143 29.454 -0.311 RESID 340 (E): H 8.971 8.971 8.786 0.185 RESID 341 (K): N 116.019 116.019 116.574 -0.555 RESID 341 (K): HA 4.117 4.117 4.341 -0.224 RESID 341 (K): C 177.283 177.283 178.183 -0.900 RESID 341 (K): CA 57.718 57.718 57.986 -0.268 RESID 341 (K): CB 31.650 31.650 33.053 -1.403 RESID 341 (K): H 8.424 8.424 7.899 0.525 RESID 342 (D): N 117.576 117.576 120.236 -2.660 RESID 342 (D): HA 4.444 4.444 4.709 -0.265 RESID 342 (D): C 175.454 175.454 175.681 -0.227 RESID 342 (D): CA 56.002 56.002 56.915 -0.913 RESID 342 (D): CB 41.937 41.937 43.170 -1.233 RESID 342 (D): H 7.908 7.908 8.732 -0.824 RESID 343 (I): N 120.515 120.515 119.050 1.465 RESID 343 (I): HA 3.875 3.875 4.395 -0.520 RESID 343 (I): C 174.966 174.966 174.529 0.437 RESID 343 (I): CA 61.101 61.101 59.785 1.316 RESID 343 (I): CB 39.931 39.931 40.163 -0.232 RESID 343 (I): H 7.480 7.480 7.933 -0.453 RESID 344 (R): N 125.353 125.353 125.844 -0.491 RESID 344 (R): HA 4.291 4.291 4.261 0.030 RESID 344 (R): C 176.642 176.642 176.387 0.255 RESID 344 (R): CA 57.550 57.550 57.906 -0.356 RESID 344 (R): CB 30.848 30.848 31.652 -0.804 RESID 344 (R): H 9.063 9.063 8.913 0.150 RESID 345 (K): N 116.212 116.212 117.229 -1.017 RESID 345 (K): HA 4.417 4.417 4.505 -0.088 RESID 345 (K): C 173.004 173.004 174.016 -1.012 RESID 345 (K): CA 55.873 55.873 55.682 0.191 RESID 345 (K): CB 36.582 36.582 36.781 -0.199 RESID 345 (K): H 7.569 7.569 7.578 -0.009 RESID 346 (I): N 122.685 122.685 123.253 -0.568 RESID 346 (I): HA 4.731 4.731 5.239 -0.508 RESID 346 (I): C 174.163 174.163 173.679 0.484 RESID 346 (I): CA 60.843 60.843 59.280 1.563 RESID 346 (I): CB 40.816 40.816 40.578 0.238 RESID 346 (I): H 8.229 8.229 8.347 -0.118 RESID 347 (L): N 126.095 126.095 127.796 -1.701 RESID 347 (L): HA 4.775 4.775 5.107 -0.332 RESID 347 (L): C 175.764 175.764 175.085 0.679 RESID 347 (L): CA 52.746 52.746 53.606 -0.861 RESID 347 (L): CB 45.364 45.364 45.832 -0.468 RESID 347 (L): H 9.279 9.279 8.701 0.578 RESID 348 (L): N 122.946 122.946 122.395 0.551 RESID 348 (L): HA 4.338 4.338 4.587 -0.249 RESID 348 (L): C 176.476 176.476 176.270 0.206 RESID 348 (L): CA 55.221 55.221 54.085 1.136 RESID 348 (L): CB 41.496 41.496 42.520 -1.024 RESID 348 (L): H 8.925 8.925 9.411 -0.486 RESID 349 (V): N 123.378 123.378 125.562 -2.184 RESID 349 (V): HA 4.385 4.385 4.415 -0.030 RESID 349 (V): C 176.335 176.335 175.332 1.003 RESID 349 (V): CA 59.595 59.595 61.523 -1.928 RESID 349 (V): CB 31.100 31.100 30.298 0.802 RESID 349 (V): H 8.637 8.637 8.441 0.196 RESID 350 (S): N 124.152 124.152 119.577 4.575 RESID 350 (S): HA 3.907 3.907 4.434 -0.527 RESID 350 (S): C 177.518 177.518 174.095 3.423 RESID 350 (S): CA 62.261 62.261 59.198 3.063 RESID 350 (S): CB 62.301 62.301 63.362 -1.062 RESID 350 (S): H 8.755 8.755 8.351 0.404 RESID 351 (D): N 119.224 119.224 119.403 -0.179 RESID 351 (D): HA 3.964 3.964 4.742 -0.778 RESID 351 (D): C 174.721 174.721 175.286 -0.565 RESID 351 (D): CA 56.162 56.162 54.172 1.990 RESID 351 (D): CB 40.102 40.102 41.013 -0.911 RESID 351 (D): H 9.011 9.011 8.188 0.823 RESID 352 (F): N 110.179 110.179 113.735 -3.556 RESID 352 (F): HA 3.983 3.983 4.531 -0.548 RESID 352 (F): C 173.268 173.268 173.293 -0.025 RESID 352 (F): CA 56.221 56.221 57.376 -1.155 RESID 352 (F): CB 39.789 39.789 38.999 0.790 RESID 352 (F): H 6.702 6.702 7.297 -0.595 RESID 353 (N): N 114.980 114.980 117.603 -2.623 RESID 353 (N): HA 4.665 4.665 4.308 0.357 RESID 353 (N): C 174.360 174.360 173.706 0.654 RESID 353 (N): CA 54.158 54.158 54.034 0.124 RESID 353 (N): CB 37.889 37.889 37.781 0.108 RESID 353 (N): H 7.708 7.708 8.412 -0.704 RESID 354 (G): N 102.117 102.117 102.964 -0.847 RESID 354 (G): C 173.093 173.093 171.672 1.421 RESID 354 (G): CA 45.413 45.413 43.669 1.744 RESID 354 (G): H 7.722 7.722 7.425 0.297 RESID 355 (A): N 120.262 120.262 120.191 0.071 RESID 355 (A): HA 5.055 5.055 5.022 0.033 RESID 355 (A): C 174.731 174.731 174.612 0.119 RESID 355 (A): CA 51.429 51.429 50.890 0.539 RESID 355 (A): CB 22.924 22.924 22.753 0.171 RESID 355 (A): H 8.785 8.785 8.793 -0.008 RESID 356 (I): N 121.244 121.244 121.798 -0.554 RESID 356 (I): HA 4.711 4.711 5.065 -0.354 RESID 356 (I): C 174.154 174.154 173.609 0.545 RESID 356 (I): CA 60.570 60.570 59.536 1.034 RESID 356 (I): CB 41.943 41.943 40.815 1.128 RESID 356 (I): H 9.390 9.390 8.490 0.900 RESID 357 (I): N 127.255 127.255 129.355 -2.100 RESID 357 (I): HA 4.433 4.433 4.865 -0.432 RESID 357 (I): C 174.004 174.004 174.557 -0.553 RESID 357 (I): CA 59.826 59.826 60.223 -0.397 RESID 357 (I): CB 38.965 38.965 42.650 -3.685 RESID 357 (I): H 9.291 9.291 8.773 0.518 RESID 358 (I): N 124.623 124.623 126.840 -2.217 RESID 358 (I): HA 4.293 4.293 4.467 -0.174 RESID 358 (I): C 176.052 176.052 175.915 0.137 RESID 358 (I): CA 61.079 61.079 60.574 0.505 RESID 358 (I): CB 38.373 38.373 37.524 0.849 RESID 358 (I): H 8.681 8.681 8.337 0.344 RESID 359 (F): N 126.100 126.100 126.087 0.013 RESID 359 (F): HA 5.130 5.130 4.299 0.831 RESID 359 (F): C 175.355 175.355 177.275 -1.920 RESID 359 (F): CA 58.156 58.156 62.763 -4.606 RESID 359 (F): CB 41.592 41.592 39.435 2.157 RESID 359 (F): H 9.086 9.086 9.047 0.039 RESID 360 (R): N 115.935 115.935 113.436 2.499 RESID 360 (R): HA 4.068 4.068 4.443 -0.375 RESID 360 (R): C 175.099 175.099 174.171 0.928 RESID 360 (R): CA 58.594 58.594 56.818 1.776 RESID 360 (R): CB 30.664 30.664 33.126 -2.462 RESID 360 (R): H 8.268 8.268 8.610 -0.342 RESID 361 (D): N 113.892 113.892 116.407 -2.515 RESID 361 (D): HA 4.880 4.880 4.879 0.001 RESID 361 (D): C 176.087 176.087 175.596 0.491 RESID 361 (D): CA 53.329 53.329 52.696 0.633 RESID 361 (D): CB 44.131 44.131 43.449 0.682 RESID 361 (D): H 7.673 7.673 7.709 -0.036 RESID 362 (S): N 118.590 118.590 117.412 1.178 RESID 362 (S): HA 4.310 4.310 4.546 -0.236 RESID 362 (S): C 176.600 176.600 176.363 0.237 RESID 362 (S): CA 60.739 60.739 61.128 -0.389 RESID 362 (S): CB 62.872 62.872 63.622 -0.750 RESID 362 (S): H 9.103 9.103 8.702 0.401 RESID 363 (K): N 125.872 125.872 122.154 3.718 RESID 363 (K): HA 4.134 4.134 4.015 0.119 RESID 363 (K): C 179.386 179.386 178.890 0.496 RESID 363 (K): CA 59.283 59.283 58.998 0.285 RESID 363 (K): CB 31.491 31.491 32.384 -0.893 RESID 363 (K): H 8.332 8.332 7.959 0.373 RESID 364 (F): N 123.145 123.145 120.222 2.923 RESID 364 (F): HA 3.968 3.968 4.176 -0.208 RESID 364 (F): C 177.819 177.819 176.723 1.096 RESID 364 (F): CA 61.588 61.588 60.530 1.058 RESID 364 (F): CB 39.963 39.963 39.226 0.737 RESID 364 (F): H 8.482 8.482 8.693 -0.211 RESID 365 (A): N 119.451 119.451 121.964 -2.513 RESID 365 (A): HA 3.396 3.396 3.789 -0.393 RESID 365 (A): C 178.100 178.100 179.173 -1.073 RESID 365 (A): CA 55.584 55.584 55.181 0.403 RESID 365 (A): CB 18.265 18.265 17.910 0.354 RESID 365 (A): H 7.835 7.835 8.520 -0.685 RESID 366 (A): N 117.626 117.626 120.649 -3.023 RESID 366 (A): HA 4.033 4.033 4.085 -0.052 RESID 366 (A): C 180.569 180.569 179.222 1.347 RESID 366 (A): CA 54.996 54.996 54.835 0.161 RESID 366 (A): CB 18.040 18.040 18.238 -0.198 RESID 366 (A): H 7.680 7.680 7.746 -0.066 RESID 367 (K): N 118.273 118.273 119.401 -1.128 RESID 367 (K): HA 3.998 3.998 3.965 0.033 RESID 367 (K): C 178.964 178.964 178.387 0.577 RESID 367 (K): CA 58.803 58.803 58.952 -0.148 RESID 367 (K): CB 32.106 32.106 32.349 -0.243 RESID 367 (K): H 7.302 7.302 7.729 -0.427 RESID 368 (M): N 117.578 117.578 118.995 -1.417 RESID 368 (M): HA 4.273 4.273 3.964 0.309 RESID 368 (M): C 178.167 178.167 177.740 0.427 RESID 368 (M): CA 55.734 55.734 56.267 -0.533 RESID 368 (M): CB 32.382 32.382 31.534 0.848 RESID 368 (M): H 7.785 7.785 7.572 0.213 RESID 369 (L): N 120.984 120.984 122.794 -1.810 RESID 369 (L): HA 3.786 3.786 4.147 -0.361 RESID 369 (L): C 179.060 179.060 178.932 0.128 RESID 369 (L): CA 59.377 59.377 58.032 1.345 RESID 369 (L): CB 42.354 42.354 41.946 0.408 RESID 369 (L): H 8.197 8.197 7.862 0.335 RESID 370 (M): N 114.071 114.071 116.291 -2.220 RESID 370 (M): HA 4.277 4.277 4.155 0.122 RESID 370 (M): C 178.184 178.184 178.313 -0.129 RESID 370 (M): CA 57.627 57.627 57.666 -0.039 RESID 370 (M): CB 32.543 32.543 31.948 0.595 RESID 370 (M): H 7.018 7.018 7.847 -0.829 RESID 371 (I): N 118.056 118.056 116.578 1.478 RESID 371 (I): HA 3.885 3.885 3.959 -0.074 RESID 371 (I): C 177.491 177.491 177.687 -0.196 RESID 371 (I): CA 63.571 63.571 61.720 1.851 RESID 371 (I): CB 38.716 38.716 37.397 1.319 RESID 371 (I): H 7.615 7.615 7.570 0.045 RESID 372 (L): N 116.858 116.858 119.515 -2.657 RESID 372 (L): HA 4.100 4.100 4.167 -0.067 RESID 372 (L): C 178.360 178.360 177.020 1.340 RESID 372 (L): CA 55.929 55.929 57.206 -1.277 RESID 372 (L): CB 42.309 42.309 43.053 -0.745 RESID 372 (L): H 8.160 8.160 8.175 -0.015 RESID 373 (N): N 117.015 117.015 115.347 1.668 RESID 373 (N): HA 4.348 4.348 4.524 -0.176 RESID 373 (N): C 175.671 175.671 175.663 0.008 RESID 373 (N): CA 55.793 55.793 55.381 0.412 RESID 373 (N): CB 38.434 38.434 38.936 -0.502 RESID 373 (N): H 7.058 7.058 7.818 -0.760 RESID 374 (G): N 116.878 116.878 105.906 10.972 RESID 374 (G): C 174.602 174.602 174.395 0.207 RESID 374 (G): CA 45.842 45.842 45.614 0.228 RESID 374 (G): H 9.053 9.053 8.268 0.785 RESID 375 (S): N 116.615 116.615 115.080 1.535 RESID 375 (S): HA 4.407 4.407 4.760 -0.353 RESID 375 (S): C 171.580 171.580 173.340 -1.760 RESID 375 (S): CA 59.280 59.280 57.448 1.832 RESID 375 (S): CB 64.303 64.303 65.491 -1.188 RESID 375 (S): H 7.666 7.666 7.907 -0.241 RESID 376 (Q): N 117.824 117.824 120.847 -3.023 RESID 376 (Q): HA 4.893 4.893 5.089 -0.196 RESID 376 (Q): C 175.033 175.033 175.135 -0.102 RESID 376 (Q): CA 54.885 54.885 55.125 -0.240 RESID 376 (Q): CB 30.733 30.733 30.239 0.494 RESID 376 (Q): H 8.381 8.381 8.550 -0.170 RESID 377 (F): N 124.095 124.095 125.998 -1.903 RESID 377 (F): HA 4.472 4.472 4.572 -0.100 RESID 377 (F): C 174.760 174.760 173.910 0.850 RESID 377 (F): CA 56.009 56.009 56.954 -0.945 RESID 377 (F): CB 41.519 41.519 41.359 0.160 RESID 377 (F): H 8.974 8.974 9.225 -0.251 RESID 378 (Q): N 126.108 126.108 123.011 3.097 RESID 378 (Q): HA 3.505 3.505 3.832 -0.327 RESID 378 (Q): C 176.162 176.162 175.805 0.357 RESID 378 (Q): CA 56.570 56.570 56.075 0.495 RESID 378 (Q): CB 26.070 26.070 26.714 -0.644 RESID 378 (Q): H 9.139 9.139 8.385 0.754 RESID 379 (G): N 103.132 103.132 105.428 -2.296 RESID 379 (G): C 173.587 173.587 173.715 -0.128 RESID 379 (G): CA 45.382 45.382 45.511 -0.129 RESID 379 (G): H 8.580 8.580 8.446 0.134 RESID 380 (K): N 119.783 119.783 118.714 1.069 RESID 380 (K): HA 4.697 4.697 4.691 0.006 RESID 380 (K): C 174.500 174.500 174.377 0.123 RESID 380 (K): CA 54.019 54.019 55.007 -0.988 RESID 380 (K): CB 35.919 35.919 35.317 0.602 RESID 380 (K): H 7.457 7.457 7.852 -0.395 RESID 381 (V): N 121.517 121.517 124.454 -2.937 RESID 381 (V): HA 4.294 4.294 5.181 -0.887 RESID 381 (V): C 176.729 176.729 175.681 1.048 RESID 381 (V): CA 63.176 63.176 60.821 2.355 RESID 381 (V): CB 32.073 32.073 33.124 -1.051 RESID 381 (V): H 8.256 8.256 8.381 -0.125 RESID 382 (I): N 124.746 124.746 124.211 0.535 RESID 382 (I): HA 4.533 4.533 4.354 0.179 RESID 382 (I): C 173.501 173.501 174.271 -0.770 RESID 382 (I): CA 59.249 59.249 59.517 -0.268 RESID 382 (I): CB 41.995 41.995 39.728 2.267 RESID 382 (I): H 8.788 8.788 8.704 0.084 RESID 383 (R): N 119.723 119.723 122.765 -3.042 RESID 383 (R): HA 4.608 4.608 4.901 -0.293 RESID 383 (R): C 173.979 173.979 174.147 -0.168 RESID 383 (R): CA 53.178 53.178 54.161 -0.983 RESID 383 (R): CB 31.724 31.724 33.299 -1.575 RESID 383 (R): H 8.500 8.500 8.172 0.328 RESID 384 (S): N 110.386 110.386 113.979 -3.593 RESID 384 (S): HA 5.685 5.685 4.914 0.771 RESID 384 (S): C 174.791 174.791 172.989 1.802 RESID 384 (S): CA 54.419 54.419 57.000 -2.581 RESID 384 (S): CB 67.147 67.147 64.819 2.328 RESID 384 (S): H 7.700 7.700 8.544 -0.844 RESID 385 (G): N 106.738 106.738 107.652 -0.914 RESID 385 (G): C 171.619 171.619 172.252 -0.633 RESID 385 (G): CA 45.904 45.904 46.175 -0.271 RESID 385 (G): H 8.360 8.360 8.419 -0.059 RESID 386 (T): N 111.493 111.493 111.242 0.251 RESID 386 (T): HA 4.604 4.604 4.716 -0.112 RESID 386 (T): C 175.600 175.600 175.712 -0.112 RESID 386 (T): CA 60.901 60.901 60.635 0.266 RESID 386 (T): CB 71.709 71.709 71.289 0.420 RESID 386 (T): H 9.274 9.274 8.139 1.135 RESID 387 (I): N 121.293 121.293 118.275 3.018 RESID 387 (I): HA 3.881 3.881 3.877 0.004 RESID 387 (I): C 178.109 178.109 177.080 1.029 RESID 387 (I): CA 65.826 65.826 62.538 3.288 RESID 387 (I): CB 37.717 37.717 36.681 1.036 RESID 387 (I): H 9.339 9.339 8.194 1.145 RESID 388 (N): N 117.358 117.358 119.325 -1.967 RESID 388 (N): HA 4.224 4.224 4.313 -0.089 RESID 388 (N): C 178.040 178.040 176.506 1.534 RESID 388 (N): CA 56.205 56.205 56.661 -0.456 RESID 388 (N): CB 37.719 37.719 38.531 -0.812 RESID 388 (N): H 8.162 8.162 8.039 0.123 RESID 389 (D): N 121.336 121.336 120.093 1.243 RESID 389 (D): HA 4.236 4.236 4.198 0.038 RESID 389 (D): C 177.813 177.813 177.728 0.085 RESID 389 (D): CA 57.639 57.639 56.510 1.129 RESID 389 (D): CB 40.497 40.497 40.668 -0.171 RESID 389 (D): H 7.865 7.865 8.228 -0.363 RESID 390 (M): N 122.932 122.932 118.177 4.755 RESID 390 (M): HA 4.499 4.499 4.239 0.260 RESID 390 (M): C 178.081 178.081 177.652 0.429 RESID 390 (M): CA 58.402 58.402 58.550 -0.148 RESID 390 (M): CB 32.263 32.263 31.893 0.370 RESID 390 (M): H 7.874 7.874 7.287 0.587 RESID 391 (K): N 118.764 118.764 119.725 -0.961 RESID 391 (K): HA 3.484 3.484 4.131 -0.647 RESID 391 (K): C 178.102 178.102 179.334 -1.232 RESID 391 (K): CA 60.070 60.070 59.000 1.070 RESID 391 (K): CB 32.468 32.468 31.719 0.749 RESID 391 (K): H 7.994 7.994 7.954 0.040 RESID 392 (R): N 118.974 118.974 120.070 -1.096 RESID 392 (R): HA 3.971 3.971 4.095 -0.124 RESID 392 (R): C 178.433 178.433 178.690 -0.257 RESID 392 (R): CA 59.485 59.485 58.367 1.118 RESID 392 (R): CB 30.282 30.282 29.604 0.678 RESID 392 (R): H 8.088 8.088 7.899 0.189 RESID 393 (Y): N 119.904 119.904 120.134 -0.230 RESID 393 (Y): HA 4.017 4.017 4.215 -0.198 RESID 393 (Y): C 177.819 177.819 178.485 -0.666 RESID 393 (Y): CA 61.926 61.926 60.238 1.688 RESID 393 (Y): CB 39.373 39.373 37.672 1.701 RESID 393 (Y): H 8.058 8.058 7.883 0.175 RESID 394 (Y): N 119.418 119.418 119.767 -0.349 RESID 394 (Y): HA 4.167 4.167 4.102 0.065 RESID 394 (Y): C 177.920 177.920 177.498 0.422 RESID 394 (Y): CA 61.764 61.764 60.682 1.081 RESID 394 (Y): CB 39.162 39.162 38.119 1.043 RESID 394 (Y): H 7.846 7.846 8.764 -0.918 RESID 395 (N): N 117.373 117.373 117.800 -0.427 RESID 395 (N): HA 4.414 4.414 3.968 0.446 RESID 395 (N): C 176.906 176.906 177.271 -0.365 RESID 395 (N): CA 55.691 55.691 56.459 -0.767 RESID 395 (N): CB 38.472 38.472 37.976 0.496 RESID 395 (N): H 8.499 8.499 8.090 0.409 RESID 396 (N): N 118.101 118.101 117.835 0.266 RESID 396 (N): HA 4.531 4.531 4.549 -0.018 RESID 396 (N): C 176.450 176.450 177.029 -0.579 RESID 396 (N): CA 54.775 54.775 55.490 -0.715 RESID 396 (N): CB 38.543 38.543 38.594 -0.051 RESID 396 (N): H 8.081 8.081 8.143 -0.062 RESID 397 (Q): N 118.903 118.903 118.260 0.643 RESID 397 (Q): HA 3.977 3.977 4.162 -0.185 RESID 397 (Q): C 176.907 176.907 177.409 -0.502 RESID 397 (Q): CA 56.815 56.815 57.862 -1.047 RESID 397 (Q): CB 28.610 28.610 28.696 -0.086 RESID 397 (Q): H 7.772 7.772 7.342 0.430 RESID 398 (Q): N 118.101 118.101 117.968 0.133 RESID 398 (Q): HA 3.920 3.920 4.113 -0.193 RESID 398 (Q): C 176.321 176.321 176.579 -0.258 RESID 398 (Q): CA 56.554 56.554 57.275 -0.721 RESID 398 (Q): CB 28.650 28.650 29.190 -0.540 RESID 398 (Q): H 7.854 7.854 8.171 -0.317 N HA C CA CB H RESID 294 (E): -0.402 0.083 -1.507 -1.656 0.152 -0.433 RESID 295 (R): 3.627 0.111 -0.931 -1.337 0.298 -0.266 RESID 296 (N): 0.034 -0.043 -0.388 -1.109 -0.192 0.173 RESID 297 (E): 2.126 0.114 -1.176 -0.526 -0.030 0.199 RESID 298 (V): -0.004 -0.168 -0.444 1.257 0.428 -0.630 RESID 299 (K): -2.890 -0.189 0.512 0.161 0.122 0.138 RESID 300 (R): 0.182 -0.161 0.474 1.028 0.412 -0.448 RESID 301 (L): 1.218 -0.300 0.541 0.926 0.060 0.321 RESID 302 (L): -2.704 -0.158 -0.371 -0.085 -1.011 0.604 RESID 303 (A): -0.128 0.098 -0.313 -1.069 0.247 -0.487 RESID 304 (S): -0.036 -0.101 0.773 -0.334 0.104 -0.417 RESID 305 (R): 0.538 0.237 -0.467 -1.370 -0.451 0.402 RESID 306 (N): 0.806 0.128 -1.018 -0.809 0.424 0.222 RESID 307 (S): -1.001 -0.178 0.962 1.453 -0.066 -0.039 RESID 308 (K): -1.483 -0.349 0.580 -0.317 -0.776 0.372 RESID 309 (E): -1.667 0.002 -0.513 -1.535 0.434 -0.369 RESID 310 (L): 1.361 -0.010 0.768 0.267 1.140 0.183 RESID 311 (E): -2.949 0.181 -2.042 -0.258 -0.012 0.105 RESID 312 (T): -11.429 0.011 -4.119 -4.066 0.379 -0.411 RESID 313 (L): 2.960 0.992 0.367 -1.359 2.281 -0.181 RESID 314 (I): 4.377 0.064 -0.292 0.305 0.606 0.611 RESID 315 (C): -2.259 0.419 -0.730 0.285 3.838 0.045 RESID 316 (L): -5.401 0.221 -0.089 -1.931 2.904 -0.426 RESID 317 (F): -8.900 -0.905 ----- 2.340 -2.317 -0.934 RESID 318 (P): ----- 0.827 0.153 -0.443 3.668 ----- RESID 319 (L): 3.106 0.213 1.101 -0.783 0.505 0.943 RESID 320 (S): 1.393 0.045 0.003 0.072 0.306 0.329 RESID 321 (D): 1.878 -0.122 0.579 0.351 -0.810 -0.016 RESID 322 (K): -1.539 -0.133 1.354 -0.229 -0.980 -0.182 RESID 323 (V): 3.076 -0.571 -2.056 2.688 -0.561 -0.315 RESID 324 (S): 3.785 0.266 ----- -0.909 -0.442 -1.029 RESID 325 (P): ----- -0.063 -0.270 0.643 -0.009 ----- RESID 326 (S): -1.653 -0.079 0.185 0.576 -0.341 -0.300 RESID 327 (L): 0.424 0.274 1.337 0.444 1.100 0.516 RESID 328 (I): -0.121 -0.030 -1.236 -1.119 -0.234 0.070 RESID 329 (C): 2.892 -0.240 -1.078 0.600 -0.285 0.904 RESID 330 (Q): -1.153 0.076 -1.379 0.915 0.669 0.170 RESID 331 (F): 0.748 0.431 0.051 -0.731 0.645 -0.291 RESID 332 (L): -0.338 -0.122 -0.657 -0.119 -0.656 0.577 RESID 333 (Q): -1.022 0.337 -0.142 0.446 2.426 -0.233 RESID 334 (E): -2.706 -0.052 -0.730 -0.213 0.794 0.715 RESID 335 (E): -1.986 0.052 -1.385 -0.150 -1.726 0.231 RESID 336 (I): -1.768 -0.244 0.092 -2.042 -2.021 -0.729 RESID 337 (H): -4.215 0.207 0.788 -0.504 -2.890 -1.030 RESID 338 (I): -1.846 0.548 0.104 -2.374 0.882 0.515 RESID 339 (N): -0.791 -0.120 0.570 1.392 1.246 1.549 RESID 340 (E): 8.563 -0.222 0.944 0.801 -0.311 0.185 RESID 341 (K): -0.555 -0.224 -0.900 -0.268 -1.403 0.525 RESID 342 (D): -2.660 -0.265 -0.227 -0.913 -1.233 -0.824 RESID 343 (I): 1.465 -0.520 0.437 1.316 -0.232 -0.453 RESID 344 (R): -0.491 0.030 0.255 -0.356 -0.804 0.150 RESID 345 (K): -1.017 -0.088 -1.012 0.191 -0.199 -0.009 RESID 346 (I): -0.568 -0.508 0.484 1.563 0.238 -0.118 RESID 347 (L): -1.701 -0.332 0.679 -0.861 -0.468 0.578 RESID 348 (L): 0.551 -0.249 0.206 1.136 -1.024 -0.486 RESID 349 (V): -2.184 -0.030 1.003 -1.928 0.802 0.196 RESID 350 (S): 4.575 -0.527 3.423 3.063 -1.062 0.404 RESID 351 (D): -0.179 -0.778 -0.565 1.990 -0.911 0.823 RESID 352 (F): -3.556 -0.548 -0.025 -1.155 0.790 -0.595 RESID 353 (N): -2.623 0.357 0.654 0.124 0.108 -0.704 RESID 354 (G): -0.847 ----- 1.421 1.744 ----- 0.297 RESID 355 (A): 0.071 0.033 0.119 0.539 0.171 -0.008 RESID 356 (I): -0.554 -0.354 0.545 1.034 1.128 0.900 RESID 357 (I): -2.100 -0.432 -0.553 -0.397 -3.685 0.518 RESID 358 (I): -2.217 -0.174 0.137 0.505 0.849 0.344 RESID 359 (F): 0.013 0.831 -1.920 -4.606 2.157 0.039 RESID 360 (R): 2.499 -0.375 0.928 1.776 -2.462 -0.342 RESID 361 (D): -2.515 0.001 0.491 0.633 0.682 -0.036 RESID 362 (S): 1.178 -0.236 0.237 -0.389 -0.750 0.401 RESID 363 (K): 3.718 0.119 0.496 0.285 -0.893 0.373 RESID 364 (F): 2.923 -0.208 1.096 1.058 0.737 -0.211 RESID 365 (A): -2.513 -0.393 -1.073 0.403 0.354 -0.685 RESID 366 (A): -3.023 -0.052 1.347 0.161 -0.198 -0.066 RESID 367 (K): -1.128 0.033 0.577 -0.148 -0.243 -0.427 RESID 368 (M): -1.417 0.309 0.427 -0.533 0.848 0.213 RESID 369 (L): -1.810 -0.361 0.128 1.345 0.408 0.335 RESID 370 (M): -2.220 0.122 -0.129 -0.039 0.595 -0.829 RESID 371 (I): 1.478 -0.074 -0.196 1.851 1.319 0.045 RESID 372 (L): -2.657 -0.067 1.340 -1.277 -0.745 -0.015 RESID 373 (N): 1.668 -0.176 0.008 0.412 -0.502 -0.760 RESID 374 (G): 10.972 ----- 0.207 0.228 ----- 0.785 RESID 375 (S): 1.535 -0.353 -1.760 1.832 -1.188 -0.241 RESID 376 (Q): -3.023 -0.196 -0.102 -0.240 0.494 -0.170 RESID 377 (F): -1.903 -0.100 0.850 -0.945 0.160 -0.251 RESID 378 (Q): 3.097 -0.327 0.357 0.495 -0.644 0.754 RESID 379 (G): -2.296 ----- -0.128 -0.129 ----- 0.134 RESID 380 (K): 1.069 0.006 0.123 -0.988 0.602 -0.395 RESID 381 (V): -2.937 -0.887 1.048 2.355 -1.051 -0.125 RESID 382 (I): 0.535 0.179 -0.770 -0.268 2.267 0.084 RESID 383 (R): -3.042 -0.293 -0.168 -0.983 -1.575 0.328 RESID 384 (S): -3.593 0.771 1.802 -2.581 2.328 -0.844 RESID 385 (G): -0.914 ----- -0.633 -0.271 ----- -0.059 RESID 386 (T): 0.251 -0.112 -0.112 0.266 0.420 1.135 RESID 387 (I): 3.018 0.004 1.029 3.288 1.036 1.145 RESID 388 (N): -1.967 -0.089 1.534 -0.456 -0.812 0.123 RESID 389 (D): 1.243 0.038 0.085 1.129 -0.171 -0.363 RESID 390 (M): 4.755 0.260 0.429 -0.148 0.370 0.587 RESID 391 (K): -0.961 -0.647 -1.232 1.070 0.749 0.040 RESID 392 (R): -1.096 -0.124 -0.257 1.118 0.678 0.189 RESID 393 (Y): -0.230 -0.198 -0.666 1.688 1.701 0.175 RESID 394 (Y): -0.349 0.065 0.422 1.081 1.043 -0.918 RESID 395 (N): -0.427 0.446 -0.365 -0.767 0.496 0.409 RESID 396 (N): 0.266 -0.018 -0.579 -0.715 -0.051 -0.062 RESID 397 (Q): 0.643 -0.185 -0.502 -1.047 -0.086 0.430 RESID 398 (Q): 0.133 -0.193 -0.258 -0.721 -0.540 -0.317 DATA CS_STAT_INFO N RMS: 2.938 ppm Count: 104 Average Difference: 0.237 +/- 2.943 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 110 Average Difference: 0.035 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 104 Average Difference: 0.002 +/- 0.974 ppm DATA CS_STAT_INFO CA RMS: 1.292 ppm Count: 106 Average Difference: -0.027 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 102 Average Difference: -0.096 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 104 Average Difference: -0.030 +/- 0.510 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 123.478 1.604 RESID 293 (L): HA 4.292 4.292 4.447 -0.155 RESID 293 (L): C 177.442 177.442 177.279 0.163 RESID 293 (L): CA 55.523 55.523 54.379 1.144 RESID 293 (L): CB 42.516 42.516 43.188 -0.672 RESID 293 (L): H 8.321 8.321 8.314 0.007 RESID 294 (E): N 122.906 122.906 126.934 -4.028 RESID 294 (E): HA 4.069 4.069 3.826 0.243 RESID 294 (E): C 177.158 177.158 178.214 -1.056 RESID 294 (E): CA 58.307 58.307 60.796 -2.489 RESID 294 (E): CB 29.676 29.676 29.410 0.266 RESID 294 (E): H 8.521 8.521 9.093 -0.572 RESID 295 (R): N 120.270 120.270 116.332 3.938 RESID 295 (R): HA 4.131 4.131 3.932 0.199 RESID 295 (R): C 177.768 177.768 178.414 -0.646 RESID 295 (R): CA 58.082 58.082 59.379 -1.297 RESID 295 (R): CB 30.192 30.192 29.418 0.774 RESID 295 (R): H 8.327 8.327 8.654 -0.327 RESID 296 (N): N 118.639 118.639 118.070 0.569 RESID 296 (N): HA 4.554 4.554 4.513 0.041 RESID 296 (N): C 176.830 176.830 177.632 -0.802 RESID 296 (N): CA 54.901 54.901 56.037 -1.136 RESID 296 (N): CB 38.115 38.115 38.404 -0.289 RESID 296 (N): H 8.257 8.257 7.921 0.336 RESID 297 (E): N 123.935 123.935 120.544 3.391 RESID 297 (E): HA 4.266 4.266 4.142 0.124 RESID 297 (E): C 178.102 178.102 179.157 -1.055 RESID 297 (E): CA 58.897 58.897 59.716 -0.819 RESID 297 (E): CB 29.814 29.814 29.696 0.118 RESID 297 (E): H 8.185 8.185 8.168 0.017 RESID 298 (V): N 118.916 118.916 119.760 -0.844 RESID 298 (V): HA 3.399 3.399 3.643 -0.244 RESID 298 (V): C 177.131 177.131 177.958 -0.827 RESID 298 (V): CA 67.619 67.619 66.650 0.970 RESID 298 (V): CB 32.041 32.041 30.914 1.127 RESID 298 (V): H 8.095 8.095 8.758 -0.663 RESID 299 (K): N 117.791 117.791 120.494 -2.703 RESID 299 (K): HA 3.804 3.804 4.042 -0.238 RESID 299 (K): C 179.259 179.259 178.479 0.780 RESID 299 (K): CA 59.806 59.806 59.718 0.088 RESID 299 (K): CB 32.290 32.290 32.384 -0.094 RESID 299 (K): H 7.771 7.771 7.922 -0.151 RESID 300 (R): N 119.032 119.032 119.626 -0.594 RESID 300 (R): HA 3.934 3.934 4.088 -0.154 RESID 300 (R): C 179.680 179.680 179.049 0.631 RESID 300 (R): CA 59.444 59.444 58.902 0.542 RESID 300 (R): CB 30.190 30.190 30.006 0.184 RESID 300 (R): H 7.834 7.834 8.137 -0.303 RESID 301 (L): N 120.881 120.881 119.745 1.136 RESID 301 (L): HA 3.890 3.890 4.139 -0.249 RESID 301 (L): C 178.937 178.937 178.657 0.280 RESID 301 (L): CA 58.067 58.067 57.206 0.861 RESID 301 (L): CB 42.051 42.051 42.169 -0.118 RESID 301 (L): H 8.147 8.147 8.107 0.040 RESID 302 (L): N 116.294 116.294 118.605 -2.311 RESID 302 (L): HA 3.874 3.874 3.983 -0.109 RESID 302 (L): C 177.360 177.360 178.460 -1.100 RESID 302 (L): CA 57.498 57.498 57.697 -0.199 RESID 302 (L): CB 41.506 41.506 42.149 -0.643 RESID 302 (L): H 8.331 8.331 7.793 0.538 RESID 303 (A): N 117.998 117.998 118.266 -0.268 RESID 303 (A): HA 4.480 4.480 4.347 0.133 RESID 303 (A): C 177.554 177.554 177.409 0.145 RESID 303 (A): CA 51.290 51.290 51.839 -0.549 RESID 303 (A): CB 19.810 19.810 19.663 0.147 RESID 303 (A): H 7.109 7.109 7.608 -0.499 RESID 304 (S): N 114.833 114.833 114.704 0.129 RESID 304 (S): HA 4.175 4.175 4.268 -0.093 RESID 304 (S): C 175.762 175.762 174.977 0.785 RESID 304 (S): CA 59.344 59.344 58.441 0.903 RESID 304 (S): CB 63.704 63.704 63.675 0.029 RESID 304 (S): H 7.265 7.265 7.523 -0.258 RESID 305 (R): N 125.370 125.370 125.403 -0.033 RESID 305 (R): HA 4.555 4.555 4.275 0.280 RESID 305 (R): C 175.442 175.442 176.240 -0.798 RESID 305 (R): CA 54.847 54.847 56.108 -1.261 RESID 305 (R): CB 30.415 30.415 30.544 -0.129 RESID 305 (R): H 8.872 8.872 8.622 0.250 RESID 306 (N): N 120.536 120.536 121.234 -0.698 RESID 306 (N): HA 4.774 4.774 4.638 0.136 RESID 306 (N): C 175.146 175.146 175.426 -0.280 RESID 306 (N): CA 52.434 52.434 53.650 -1.216 RESID 306 (N): CB 38.294 38.294 37.969 0.325 RESID 306 (N): H 8.367 8.367 7.681 0.686 RESID 307 (S): N 121.694 121.694 120.118 1.576 RESID 307 (S): HA 4.090 4.090 4.276 -0.186 RESID 307 (S): C 175.970 175.970 174.881 1.089 RESID 307 (S): CA 61.484 61.484 60.637 0.847 RESID 307 (S): CB 62.850 62.850 63.253 -0.403 RESID 307 (S): H 8.656 8.656 8.448 0.208 RESID 308 (K): N 120.961 120.961 121.100 -0.139 RESID 308 (K): HA 4.115 4.115 4.335 -0.220 RESID 308 (K): C 178.999 178.999 177.511 1.488 RESID 308 (K): CA 58.606 58.606 58.196 0.410 RESID 308 (K): CB 31.614 31.614 31.905 -0.291 RESID 308 (K): H 8.060 8.060 8.148 -0.088 RESID 309 (E): N 118.377 118.377 119.317 -0.940 RESID 309 (E): HA 4.198 4.198 4.189 0.009 RESID 309 (E): C 178.136 178.136 178.141 -0.005 RESID 309 (E): CA 57.939 57.939 58.928 -0.989 RESID 309 (E): CB 30.115 30.115 29.779 0.336 RESID 309 (E): H 7.520 7.520 7.462 0.058 RESID 310 (L): N 118.101 118.101 117.012 1.089 RESID 310 (L): HA 4.168 4.168 4.211 -0.043 RESID 310 (L): C 179.112 179.112 177.918 1.194 RESID 310 (L): CA 56.583 56.583 56.167 0.416 RESID 310 (L): CB 41.611 41.611 41.359 0.252 RESID 310 (L): H 7.741 7.741 7.439 0.302 RESID 311 (E): N 116.130 116.130 117.588 -1.458 RESID 311 (E): HA 4.342 4.342 4.253 0.089 RESID 311 (E): C 176.928 176.928 178.430 -1.502 RESID 311 (E): CA 58.216 58.216 57.907 0.309 RESID 311 (E): CB 29.608 29.608 30.085 -0.477 RESID 311 (E): H 7.747 7.747 7.321 0.426 RESID 312 (T): N 106.131 106.131 117.623 -11.492 RESID 312 (T): HA 4.182 4.182 4.208 -0.026 RESID 312 (T): C 172.032 172.032 172.971 -0.939 RESID 312 (T): CA 61.539 61.539 64.587 -3.047 RESID 312 (T): CB 69.426 69.426 68.309 1.117 RESID 312 (T): H 7.446 7.446 7.953 -0.507 RESID 313 (L): N 120.178 120.178 116.299 3.879 RESID 313 (L): HA 5.869 5.869 5.321 0.548 RESID 313 (L): C 175.604 175.604 173.964 1.640 RESID 313 (L): CA 52.838 52.838 53.882 -1.044 RESID 313 (L): CB 46.851 46.851 45.883 0.968 RESID 313 (L): H 7.538 7.538 7.134 0.404 RESID 314 (I): N 113.990 113.990 111.384 2.606 RESID 314 (I): HA 4.717 4.717 4.663 0.054 RESID 314 (I): C 173.530 173.530 173.377 0.153 RESID 314 (I): CA 59.368 59.368 59.108 0.260 RESID 314 (I): CB 42.319 42.319 41.825 0.494 RESID 314 (I): H 8.904 8.904 8.547 0.357 RESID 315 (C): N 117.755 117.755 119.724 -1.969 RESID 315 (C): HA 5.914 5.914 5.215 0.699 RESID 315 (C): C 174.153 174.153 174.813 -0.660 RESID 315 (C): CA 57.187 57.187 56.906 0.281 RESID 315 (C): CB 31.754 31.754 27.889 3.865 RESID 315 (C): H 9.021 9.021 8.823 0.198 RESID 316 (L): N 119.952 119.952 124.853 -4.901 RESID 316 (L): HA 5.363 5.363 5.095 0.268 RESID 316 (L): C 176.015 176.015 176.686 -0.671 RESID 316 (L): CA 53.072 53.072 55.052 -1.980 RESID 316 (L): CB 45.891 45.891 42.818 3.073 RESID 316 (L): H 8.778 8.778 9.193 -0.415 RESID 317 (F): N 116.116 116.116 122.981 -6.865 RESID 317 (F): HA 4.158 4.158 5.342 -1.184 RESID 317 (F): CA 55.594 55.594 54.517 1.077 RESID 317 (F): CB 37.765 37.765 40.549 -2.784 RESID 317 (F): H 7.827 7.827 9.023 -1.196 RESID 318 (P): HA 5.322 5.322 4.763 0.559 RESID 318 (P): C 175.163 175.163 175.058 0.105 RESID 318 (P): CA 61.657 61.657 62.409 -0.752 RESID 318 (P): CB 34.356 34.356 31.297 3.059 RESID 319 (L): N 120.206 120.206 120.442 -0.236 RESID 319 (L): HA 4.674 4.674 4.607 0.067 RESID 319 (L): C 176.806 176.806 175.998 0.808 RESID 319 (L): CA 52.817 52.817 53.734 -0.917 RESID 319 (L): CB 45.029 45.029 44.060 0.969 RESID 319 (L): H 8.365 8.365 7.252 1.113 RESID 320 (S): N 117.220 117.220 117.474 -0.254 RESID 320 (S): HA 4.475 4.475 4.564 -0.089 RESID 320 (S): C 174.677 174.677 175.203 -0.526 RESID 320 (S): CA 57.768 57.768 57.505 0.263 RESID 320 (S): CB 64.118 64.118 65.287 -1.169 RESID 320 (S): H 8.652 8.652 8.456 0.196 RESID 321 (D): N 121.514 121.514 119.894 1.620 RESID 321 (D): HA 4.471 4.471 4.606 -0.135 RESID 321 (D): C 176.811 176.811 176.280 0.531 RESID 321 (D): CA 55.388 55.388 55.424 -0.036 RESID 321 (D): CB 40.060 40.060 40.903 -0.843 RESID 321 (D): H 8.587 8.587 8.459 0.128 RESID 322 (K): N 117.990 117.990 119.757 -1.767 RESID 322 (K): HA 4.331 4.331 4.457 -0.126 RESID 322 (K): C 176.804 176.804 175.148 1.656 RESID 322 (K): CA 55.545 55.545 55.641 -0.096 RESID 322 (K): CB 31.942 31.942 33.068 -1.126 RESID 322 (K): H 8.053 8.053 8.147 -0.094 RESID 323 (V): N 119.570 119.570 116.369 3.201 RESID 323 (V): HA 3.922 3.922 4.301 -0.379 RESID 323 (V): C 173.362 173.362 175.561 -2.199 RESID 323 (V): CA 63.294 63.294 60.447 2.847 RESID 323 (V): CB 32.410 32.410 32.863 -0.453 RESID 323 (V): H 7.333 7.333 7.443 -0.110 RESID 324 (S): N 118.908 118.908 115.517 3.391 RESID 324 (S): HA 5.104 5.104 4.837 0.267 RESID 324 (S): CA 55.114 55.114 56.507 -1.393 RESID 324 (S): CB 64.522 64.522 65.020 -0.498 RESID 324 (S): H 7.099 7.099 8.152 -1.053 RESID 325 (P): HA 4.038 4.038 4.115 -0.077 RESID 325 (P): C 178.107 178.107 178.475 -0.368 RESID 325 (P): CA 66.275 66.275 65.855 0.420 RESID 325 (P): CB 31.873 31.873 31.974 -0.101 RESID 326 (S): N 111.480 111.480 112.337 -0.857 RESID 326 (S): HA 4.179 4.179 4.306 -0.127 RESID 326 (S): C 176.897 176.897 176.826 0.071 RESID 326 (S): CA 61.731 61.731 61.442 0.289 RESID 326 (S): CB 62.211 62.211 62.421 -0.210 RESID 326 (S): H 8.172 8.172 8.526 -0.354 RESID 327 (L): N 123.898 123.898 122.005 1.893 RESID 327 (L): HA 4.311 4.311 4.100 0.211 RESID 327 (L): C 180.292 180.292 178.715 1.577 RESID 327 (L): CA 57.921 57.921 57.728 0.193 RESID 327 (L): CB 42.694 42.694 41.635 1.060 RESID 327 (L): H 7.751 7.751 7.666 0.085 RESID 328 (I): N 119.411 119.411 118.831 0.580 RESID 328 (I): HA 3.627 3.627 3.960 -0.333 RESID 328 (I): C 176.884 176.884 178.159 -1.275 RESID 328 (I): CA 65.153 65.153 62.671 2.482 RESID 328 (I): CB 37.446 37.446 36.205 1.241 RESID 328 (I): H 7.636 7.636 7.599 0.037 RESID 329 (C): N 120.430 120.430 119.897 0.533 RESID 329 (C): HA 3.743 3.743 3.841 -0.098 RESID 329 (C): C 176.205 176.205 177.172 -0.967 RESID 329 (C): CA 63.564 63.564 64.117 -0.553 RESID 329 (C): CB 26.285 26.285 27.600 -1.315 RESID 329 (C): H 8.640 8.640 7.720 0.920 RESID 330 (Q): N 118.263 118.263 119.010 -0.747 RESID 330 (Q): HA 4.099 4.099 4.010 0.089 RESID 330 (Q): C 177.445 177.445 178.586 -1.141 RESID 330 (Q): CA 59.496 59.496 58.349 1.147 RESID 330 (Q): CB 28.469 28.469 27.809 0.660 RESID 330 (Q): H 8.213 8.213 8.072 0.141 RESID 331 (F): N 121.411 121.411 120.900 0.511 RESID 331 (F): HA 4.661 4.661 4.166 0.495 RESID 331 (F): C 177.475 177.475 177.383 0.092 RESID 331 (F): CA 60.181 60.181 60.873 -0.692 RESID 331 (F): CB 39.561 39.561 38.874 0.687 RESID 331 (F): H 7.806 7.806 8.003 -0.197 RESID 332 (L): N 119.016 119.016 119.366 -0.350 RESID 332 (L): HA 3.508 3.508 3.539 -0.031 RESID 332 (L): C 178.495 178.495 179.116 -0.621 RESID 332 (L): CA 57.545 57.545 57.530 0.015 RESID 332 (L): CB 40.880 40.880 41.521 -0.641 RESID 332 (L): H 8.436 8.436 8.288 0.148 RESID 333 (Q): N 116.210 116.210 117.341 -1.131 RESID 333 (Q): HA 4.590 4.590 4.241 0.349 RESID 333 (Q): C 178.499 178.499 178.653 -0.154 RESID 333 (Q): CA 58.875 58.875 58.401 0.474 RESID 333 (Q): CB 30.846 30.846 28.604 2.242 RESID 333 (Q): H 8.236 8.236 8.364 -0.128 RESID 334 (E): N 117.050 117.050 119.620 -2.570 RESID 334 (E): HA 4.116 4.116 4.140 -0.024 RESID 334 (E): C 177.407 177.407 178.059 -0.652 RESID 334 (E): CA 58.756 58.756 58.905 -0.149 RESID 334 (E): CB 30.518 30.518 29.683 0.835 RESID 334 (E): H 8.926 8.926 8.241 0.685 RESID 335 (E): N 114.950 114.950 117.003 -2.053 RESID 335 (E): HA 4.354 4.354 4.231 0.123 RESID 335 (E): C 176.873 176.873 178.249 -1.376 RESID 335 (E): CA 57.018 57.018 56.852 0.166 RESID 335 (E): CB 29.537 29.537 30.771 -1.234 RESID 335 (E): H 8.054 8.054 7.958 0.096 RESID 336 (I): N 115.649 115.649 117.795 -2.146 RESID 336 (I): HA 3.895 3.895 4.007 -0.112 RESID 336 (I): C 175.873 175.873 175.891 -0.018 RESID 336 (I): CA 58.097 58.097 60.193 -2.096 RESID 336 (I): CB 35.077 35.077 36.976 -1.899 RESID 336 (I): H 6.749 6.749 7.383 -0.634 RESID 337 (H): N 111.685 111.685 115.035 -3.350 RESID 337 (H): HA 4.520 4.520 4.274 0.246 RESID 337 (H): C 174.787 174.787 174.019 0.768 RESID 337 (H): CA 56.387 56.387 56.167 0.220 RESID 337 (H): CB 24.947 24.947 27.983 -3.035 RESID 337 (H): H 6.652 6.652 7.577 -0.925 RESID 338 (I): N 118.069 118.069 118.951 -0.882 RESID 338 (I): HA 4.433 4.433 3.958 0.475 RESID 338 (I): C 175.031 175.031 175.069 -0.038 RESID 338 (I): CA 60.737 60.737 63.132 -2.395 RESID 338 (I): CB 38.861 38.861 38.257 0.604 RESID 338 (I): H 7.963 7.963 7.329 0.634 RESID 339 (N): N 123.991 123.991 124.256 -0.265 RESID 339 (N): HA 4.691 4.691 4.848 -0.157 RESID 339 (N): C 176.381 176.381 175.969 0.412 RESID 339 (N): CA 53.296 53.296 52.100 1.196 RESID 339 (N): CB 40.570 40.570 39.654 0.916 RESID 339 (N): H 9.222 9.222 7.779 1.443 RESID 340 (E): N 125.549 125.549 117.106 8.443 RESID 340 (E): HA 3.792 3.792 3.983 -0.191 RESID 340 (E): C 177.988 177.988 177.090 0.898 RESID 340 (E): CA 59.807 59.807 59.145 0.662 RESID 340 (E): CB 29.143 29.143 29.450 -0.307 RESID 340 (E): H 8.971 8.971 8.821 0.150 RESID 341 (K): N 116.019 116.019 117.019 -1.000 RESID 341 (K): HA 4.117 4.117 4.362 -0.245 RESID 341 (K): C 177.283 177.283 178.175 -0.892 RESID 341 (K): CA 57.718 57.718 58.017 -0.299 RESID 341 (K): CB 31.650 31.650 33.118 -1.468 RESID 341 (K): H 8.424 8.424 8.220 0.204 RESID 342 (D): N 117.576 117.576 120.415 -2.839 RESID 342 (D): HA 4.444 4.444 4.572 -0.128 RESID 342 (D): C 175.454 175.454 176.056 -0.602 RESID 342 (D): CA 56.002 56.002 57.685 -1.683 RESID 342 (D): CB 41.937 41.937 42.190 -0.253 RESID 342 (D): H 7.908 7.908 8.643 -0.735 RESID 343 (I): N 120.515 120.515 117.998 2.517 RESID 343 (I): HA 3.875 3.875 4.287 -0.412 RESID 343 (I): C 174.966 174.966 174.351 0.615 RESID 343 (I): CA 61.101 61.101 59.840 1.261 RESID 343 (I): CB 39.931 39.931 39.782 0.148 RESID 343 (I): H 7.480 7.480 7.306 0.174 RESID 344 (R): N 125.353 125.353 125.919 -0.566 RESID 344 (R): HA 4.291 4.291 4.238 0.053 RESID 344 (R): C 176.642 176.642 176.679 -0.037 RESID 344 (R): CA 57.550 57.550 58.010 -0.460 RESID 344 (R): CB 30.848 30.848 31.636 -0.788 RESID 344 (R): H 9.063 9.063 8.819 0.244 RESID 345 (K): N 116.212 116.212 116.841 -0.629 RESID 345 (K): HA 4.417 4.417 4.488 -0.071 RESID 345 (K): C 173.004 173.004 173.892 -0.888 RESID 345 (K): CA 55.873 55.873 55.765 0.108 RESID 345 (K): CB 36.582 36.582 36.510 0.072 RESID 345 (K): H 7.569 7.569 7.547 0.022 RESID 346 (I): N 122.685 122.685 122.736 -0.051 RESID 346 (I): HA 4.731 4.731 4.795 -0.064 RESID 346 (I): C 174.163 174.163 173.820 0.343 RESID 346 (I): CA 60.843 60.843 59.886 0.956 RESID 346 (I): CB 40.816 40.816 40.343 0.473 RESID 346 (I): H 8.229 8.229 8.305 -0.076 RESID 347 (L): N 126.095 126.095 127.784 -1.689 RESID 347 (L): HA 4.775 4.775 4.709 0.066 RESID 347 (L): C 175.764 175.764 174.680 1.084 RESID 347 (L): CA 52.746 52.746 53.793 -1.047 RESID 347 (L): CB 45.364 45.364 46.489 -1.125 RESID 347 (L): H 9.279 9.279 8.548 0.731 RESID 348 (L): N 122.946 122.946 123.165 -0.219 RESID 348 (L): HA 4.338 4.338 4.577 -0.239 RESID 348 (L): C 176.476 176.476 176.379 0.097 RESID 348 (L): CA 55.221 55.221 54.157 1.064 RESID 348 (L): CB 41.496 41.496 44.666 -3.170 RESID 348 (L): H 8.925 8.925 8.579 0.346 RESID 349 (V): N 123.378 123.378 123.481 -0.103 RESID 349 (V): HA 4.385 4.385 4.498 -0.113 RESID 349 (V): C 176.335 176.335 175.589 0.746 RESID 349 (V): CA 59.595 59.595 61.663 -2.068 RESID 349 (V): CB 31.100 31.100 31.822 -0.722 RESID 349 (V): H 8.637 8.637 9.019 -0.382 RESID 350 (S): N 124.152 124.152 121.336 2.816 RESID 350 (S): HA 3.907 3.907 4.708 -0.801 RESID 350 (S): C 177.518 177.518 174.145 3.373 RESID 350 (S): CA 62.261 62.261 60.009 2.252 RESID 350 (S): CB 62.301 62.301 63.614 -1.313 RESID 350 (S): H 8.755 8.755 8.754 0.001 RESID 351 (D): N 119.224 119.224 119.436 -0.212 RESID 351 (D): HA 3.964 3.964 4.314 -0.350 RESID 351 (D): C 174.721 174.721 173.914 0.807 RESID 351 (D): CA 56.162 56.162 53.235 2.927 RESID 351 (D): CB 40.102 40.102 39.469 0.632 RESID 351 (D): H 9.011 9.011 8.046 0.965 RESID 352 (F): N 110.179 110.179 112.880 -2.701 RESID 352 (F): HA 3.983 3.983 4.174 -0.191 RESID 352 (F): C 173.268 173.268 174.020 -0.752 RESID 352 (F): CA 56.221 56.221 57.509 -1.288 RESID 352 (F): CB 39.789 39.789 40.314 -0.525 RESID 352 (F): H 6.702 6.702 6.974 -0.272 RESID 353 (N): N 114.980 114.980 118.239 -3.259 RESID 353 (N): HA 4.665 4.665 4.541 0.124 RESID 353 (N): C 174.360 174.360 173.726 0.634 RESID 353 (N): CA 54.158 54.158 53.773 0.385 RESID 353 (N): CB 37.889 37.889 36.910 0.979 RESID 353 (N): H 7.708 7.708 8.262 -0.554 RESID 354 (G): N 102.117 102.117 105.490 -3.373 RESID 354 (G): C 173.093 173.093 171.604 1.489 RESID 354 (G): CA 45.413 45.413 45.158 0.255 RESID 354 (G): H 7.722 7.722 8.272 -0.550 RESID 355 (A): N 120.262 120.262 121.358 -1.096 RESID 355 (A): HA 5.055 5.055 5.114 -0.059 RESID 355 (A): C 174.731 174.731 175.560 -0.829 RESID 355 (A): CA 51.429 51.429 51.299 0.130 RESID 355 (A): CB 22.924 22.924 21.914 1.010 RESID 355 (A): H 8.785 8.785 8.710 0.075 RESID 356 (I): N 121.244 121.244 126.537 -5.293 RESID 356 (I): HA 4.711 4.711 4.574 0.137 RESID 356 (I): C 174.154 174.154 174.643 -0.489 RESID 356 (I): CA 60.570 60.570 61.882 -1.312 RESID 356 (I): CB 41.943 41.943 38.957 2.986 RESID 356 (I): H 9.390 9.390 8.332 1.058 RESID 357 (I): N 127.255 127.255 127.564 -0.309 RESID 357 (I): HA 4.433 4.433 4.705 -0.272 RESID 357 (I): C 174.004 174.004 174.442 -0.438 RESID 357 (I): CA 59.826 59.826 60.266 -0.440 RESID 357 (I): CB 38.965 38.965 42.701 -3.736 RESID 357 (I): H 9.291 9.291 8.642 0.649 RESID 358 (I): N 124.623 124.623 127.352 -2.729 RESID 358 (I): HA 4.293 4.293 4.717 -0.424 RESID 358 (I): C 176.052 176.052 175.756 0.296 RESID 358 (I): CA 61.079 61.079 60.195 0.884 RESID 358 (I): CB 38.373 38.373 37.819 0.554 RESID 358 (I): H 8.681 8.681 8.108 0.573 RESID 359 (F): N 126.100 126.100 125.678 0.422 RESID 359 (F): HA 5.130 5.130 4.300 0.830 RESID 359 (F): C 175.355 175.355 177.161 -1.806 RESID 359 (F): CA 58.156 58.156 62.330 -4.174 RESID 359 (F): CB 41.592 41.592 39.358 2.234 RESID 359 (F): H 9.086 9.086 8.451 0.635 RESID 360 (R): N 115.935 115.935 115.743 0.192 RESID 360 (R): HA 4.068 4.068 4.520 -0.452 RESID 360 (R): C 175.099 175.099 174.540 0.559 RESID 360 (R): CA 58.594 58.594 56.262 2.332 RESID 360 (R): CB 30.664 30.664 31.897 -1.233 RESID 360 (R): H 8.268 8.268 8.662 -0.394 RESID 361 (D): N 113.892 113.892 116.645 -2.753 RESID 361 (D): HA 4.880 4.880 4.683 0.197 RESID 361 (D): C 176.087 176.087 175.058 1.029 RESID 361 (D): CA 53.329 53.329 54.277 -0.948 RESID 361 (D): CB 44.131 44.131 42.275 1.856 RESID 361 (D): H 7.673 7.673 7.846 -0.173 RESID 362 (S): N 118.590 118.590 117.607 0.983 RESID 362 (S): HA 4.310 4.310 4.491 -0.181 RESID 362 (S): C 176.600 176.600 176.553 0.047 RESID 362 (S): CA 60.739 60.739 61.267 -0.528 RESID 362 (S): CB 62.872 62.872 63.352 -0.480 RESID 362 (S): H 9.103 9.103 8.925 0.178 RESID 363 (K): N 125.872 125.872 120.101 5.771 RESID 363 (K): HA 4.134 4.134 4.039 0.095 RESID 363 (K): C 179.386 179.386 179.244 0.142 RESID 363 (K): CA 59.283 59.283 59.392 -0.110 RESID 363 (K): CB 31.491 31.491 32.385 -0.894 RESID 363 (K): H 8.332 8.332 7.702 0.630 RESID 364 (F): N 123.145 123.145 119.747 3.398 RESID 364 (F): HA 3.968 3.968 4.324 -0.356 RESID 364 (F): C 177.819 177.819 176.419 1.400 RESID 364 (F): CA 61.588 61.588 58.611 2.977 RESID 364 (F): CB 39.963 39.963 38.896 1.067 RESID 364 (F): H 8.482 8.482 7.416 1.066 RESID 365 (A): N 119.451 119.451 122.008 -2.557 RESID 365 (A): HA 3.396 3.396 3.580 -0.184 RESID 365 (A): C 178.100 178.100 179.175 -1.075 RESID 365 (A): CA 55.584 55.584 55.015 0.569 RESID 365 (A): CB 18.265 18.265 18.028 0.237 RESID 365 (A): H 7.835 7.835 8.804 -0.969 RESID 366 (A): N 117.626 117.626 120.350 -2.724 RESID 366 (A): HA 4.033 4.033 4.114 -0.081 RESID 366 (A): C 180.569 180.569 179.187 1.382 RESID 366 (A): CA 54.996 54.996 54.697 0.299 RESID 366 (A): CB 18.040 18.040 18.330 -0.290 RESID 366 (A): H 7.680 7.680 8.007 -0.327 RESID 367 (K): N 118.273 118.273 119.617 -1.344 RESID 367 (K): HA 3.998 3.998 4.068 -0.070 RESID 367 (K): C 178.964 178.964 178.507 0.457 RESID 367 (K): CA 58.803 58.803 58.931 -0.128 RESID 367 (K): CB 32.106 32.106 32.471 -0.366 RESID 367 (K): H 7.302 7.302 7.684 -0.382 RESID 368 (M): N 117.578 117.578 119.146 -1.568 RESID 368 (M): HA 4.273 4.273 4.084 0.189 RESID 368 (M): C 178.167 178.167 177.606 0.561 RESID 368 (M): CA 55.734 55.734 56.263 -0.529 RESID 368 (M): CB 32.382 32.382 31.367 1.015 RESID 368 (M): H 7.785 7.785 7.702 0.083 RESID 369 (L): N 120.984 120.984 122.820 -1.836 RESID 369 (L): HA 3.786 3.786 4.140 -0.354 RESID 369 (L): C 179.060 179.060 178.910 0.150 RESID 369 (L): CA 59.377 59.377 58.161 1.216 RESID 369 (L): CB 42.354 42.354 41.903 0.451 RESID 369 (L): H 8.197 8.197 7.767 0.430 RESID 370 (M): N 114.071 114.071 115.901 -1.830 RESID 370 (M): HA 4.277 4.277 4.181 0.096 RESID 370 (M): C 178.184 178.184 178.446 -0.262 RESID 370 (M): CA 57.627 57.627 57.414 0.213 RESID 370 (M): CB 32.543 32.543 31.825 0.718 RESID 370 (M): H 7.018 7.018 7.892 -0.874 RESID 371 (I): N 118.056 118.056 117.014 1.042 RESID 371 (I): HA 3.885 3.885 3.960 -0.075 RESID 371 (I): C 177.491 177.491 177.987 -0.496 RESID 371 (I): CA 63.571 63.571 62.273 1.298 RESID 371 (I): CB 38.716 38.716 37.887 0.829 RESID 371 (I): H 7.615 7.615 7.696 -0.081 RESID 372 (L): N 116.858 116.858 119.212 -2.354 RESID 372 (L): HA 4.100 4.100 4.399 -0.299 RESID 372 (L): C 178.360 178.360 177.053 1.307 RESID 372 (L): CA 55.929 55.929 57.089 -1.160 RESID 372 (L): CB 42.309 42.309 42.430 -0.121 RESID 372 (L): H 8.160 8.160 8.482 -0.322 RESID 373 (N): N 117.015 117.015 117.352 -0.337 RESID 373 (N): HA 4.348 4.348 4.578 -0.230 RESID 373 (N): C 175.671 175.671 176.239 -0.568 RESID 373 (N): CA 55.793 55.793 55.105 0.688 RESID 373 (N): CB 38.434 38.434 38.977 -0.543 RESID 373 (N): H 7.058 7.058 7.836 -0.778 RESID 374 (G): N 116.878 116.878 105.665 11.213 RESID 374 (G): C 174.602 174.602 174.557 0.045 RESID 374 (G): CA 45.842 45.842 45.734 0.107 RESID 374 (G): H 9.053 9.053 8.384 0.669 RESID 375 (S): N 116.615 116.615 115.568 1.047 RESID 375 (S): HA 4.407 4.407 4.698 -0.291 RESID 375 (S): C 171.580 171.580 173.672 -2.092 RESID 375 (S): CA 59.280 59.280 57.822 1.458 RESID 375 (S): CB 64.303 64.303 64.925 -0.622 RESID 375 (S): H 7.666 7.666 7.868 -0.202 RESID 376 (Q): N 117.824 117.824 120.344 -2.520 RESID 376 (Q): HA 4.893 4.893 5.115 -0.222 RESID 376 (Q): C 175.033 175.033 174.972 0.061 RESID 376 (Q): CA 54.885 54.885 55.036 -0.151 RESID 376 (Q): CB 30.733 30.733 29.919 0.814 RESID 376 (Q): H 8.381 8.381 8.598 -0.217 RESID 377 (F): N 124.095 124.095 123.953 0.142 RESID 377 (F): HA 4.472 4.472 4.772 -0.300 RESID 377 (F): C 174.760 174.760 174.628 0.132 RESID 377 (F): CA 56.009 56.009 57.192 -1.183 RESID 377 (F): CB 41.519 41.519 42.414 -0.895 RESID 377 (F): H 8.974 8.974 9.187 -0.213 RESID 378 (Q): N 126.108 126.108 123.663 2.445 RESID 378 (Q): HA 3.505 3.505 3.559 -0.054 RESID 378 (Q): C 176.162 176.162 175.566 0.596 RESID 378 (Q): CA 56.570 56.570 56.268 0.302 RESID 378 (Q): CB 26.070 26.070 26.901 -0.831 RESID 378 (Q): H 9.139 9.139 8.557 0.582 RESID 379 (G): N 103.132 103.132 101.541 1.591 RESID 379 (G): C 173.587 173.587 173.871 -0.284 RESID 379 (G): CA 45.382 45.382 44.924 0.458 RESID 379 (G): H 8.580 8.580 8.402 0.178 RESID 380 (K): N 119.783 119.783 119.625 0.158 RESID 380 (K): HA 4.697 4.697 4.738 -0.041 RESID 380 (K): C 174.500 174.500 174.897 -0.397 RESID 380 (K): CA 54.019 54.019 54.340 -0.321 RESID 380 (K): CB 35.919 35.919 35.534 0.385 RESID 380 (K): H 7.457 7.457 7.684 -0.227 RESID 381 (V): N 121.517 121.517 122.032 -0.515 RESID 381 (V): HA 4.294 4.294 5.147 -0.853 RESID 381 (V): C 176.729 176.729 175.989 0.740 RESID 381 (V): CA 63.176 63.176 60.900 2.276 RESID 381 (V): CB 32.073 32.073 32.728 -0.655 RESID 381 (V): H 8.256 8.256 8.323 -0.067 RESID 382 (I): N 124.746 124.746 123.848 0.898 RESID 382 (I): HA 4.533 4.533 4.634 -0.101 RESID 382 (I): C 173.501 173.501 174.272 -0.771 RESID 382 (I): CA 59.249 59.249 59.724 -0.475 RESID 382 (I): CB 41.995 41.995 40.099 1.896 RESID 382 (I): H 8.788 8.788 8.717 0.071 RESID 383 (R): N 119.723 119.723 123.404 -3.681 RESID 383 (R): HA 4.608 4.608 5.043 -0.435 RESID 383 (R): C 173.979 173.979 174.805 -0.826 RESID 383 (R): CA 53.178 53.178 54.004 -0.826 RESID 383 (R): CB 31.724 31.724 35.445 -3.721 RESID 383 (R): H 8.500 8.500 8.518 -0.018 RESID 384 (S): N 110.386 110.386 113.531 -3.145 RESID 384 (S): HA 5.685 5.685 4.843 0.842 RESID 384 (S): C 174.791 174.791 172.707 2.084 RESID 384 (S): CA 54.419 54.419 56.850 -2.431 RESID 384 (S): CB 67.147 67.147 64.852 2.295 RESID 384 (S): H 7.700 7.700 8.645 -0.945 RESID 385 (G): N 106.738 106.738 107.943 -1.205 RESID 385 (G): C 171.619 171.619 172.424 -0.805 RESID 385 (G): CA 45.904 45.904 45.744 0.160 RESID 385 (G): H 8.360 8.360 8.230 0.130 RESID 386 (T): N 111.493 111.493 112.769 -1.276 RESID 386 (T): HA 4.604 4.604 4.608 -0.004 RESID 386 (T): C 175.600 175.600 176.088 -0.488 RESID 386 (T): CA 60.901 60.901 61.229 -0.328 RESID 386 (T): CB 71.709 71.709 71.115 0.594 RESID 386 (T): H 9.274 9.274 7.504 1.770 RESID 387 (I): N 121.293 121.293 117.648 3.645 RESID 387 (I): HA 3.881 3.881 3.990 -0.109 RESID 387 (I): C 178.109 178.109 176.926 1.183 RESID 387 (I): CA 65.826 65.826 63.860 1.966 RESID 387 (I): CB 37.717 37.717 37.760 -0.043 RESID 387 (I): H 9.339 9.339 8.068 1.271 RESID 388 (N): N 117.358 117.358 119.002 -1.644 RESID 388 (N): HA 4.224 4.224 4.371 -0.147 RESID 388 (N): C 178.040 178.040 176.827 1.213 RESID 388 (N): CA 56.205 56.205 56.263 -0.058 RESID 388 (N): CB 37.719 37.719 38.365 -0.646 RESID 388 (N): H 8.162 8.162 8.201 -0.039 RESID 389 (D): N 121.336 121.336 120.229 1.107 RESID 389 (D): HA 4.236 4.236 4.065 0.171 RESID 389 (D): C 177.813 177.813 177.665 0.148 RESID 389 (D): CA 57.639 57.639 57.242 0.397 RESID 389 (D): CB 40.497 40.497 40.211 0.286 RESID 389 (D): H 7.865 7.865 8.152 -0.287 RESID 390 (M): N 122.932 122.932 117.279 5.653 RESID 390 (M): HA 4.499 4.499 3.414 1.085 RESID 390 (M): C 178.081 178.081 177.422 0.659 RESID 390 (M): CA 58.402 58.402 58.170 0.232 RESID 390 (M): CB 32.263 32.263 31.917 0.346 RESID 390 (M): H 7.874 7.874 7.241 0.633 RESID 391 (K): N 118.764 118.764 120.459 -1.695 RESID 391 (K): HA 3.484 3.484 4.151 -0.667 RESID 391 (K): C 178.102 178.102 179.475 -1.373 RESID 391 (K): CA 60.070 60.070 59.092 0.979 RESID 391 (K): CB 32.468 32.468 31.723 0.745 RESID 391 (K): H 7.994 7.994 7.512 0.482 RESID 392 (R): N 118.974 118.974 119.832 -0.858 RESID 392 (R): HA 3.971 3.971 4.150 -0.179 RESID 392 (R): C 178.433 178.433 179.216 -0.783 RESID 392 (R): CA 59.485 59.485 58.826 0.659 RESID 392 (R): CB 30.282 30.282 29.899 0.383 RESID 392 (R): H 8.088 8.088 7.933 0.155 RESID 393 (Y): N 119.904 119.904 119.528 0.376 RESID 393 (Y): HA 4.017 4.017 4.233 -0.216 RESID 393 (Y): C 177.819 177.819 178.598 -0.779 RESID 393 (Y): CA 61.926 61.926 59.167 2.759 RESID 393 (Y): CB 39.373 39.373 37.390 1.983 RESID 393 (Y): H 8.058 8.058 7.940 0.118 RESID 394 (Y): N 119.418 119.418 121.510 -2.092 RESID 394 (Y): HA 4.167 4.167 4.610 -0.443 RESID 394 (Y): C 177.920 177.920 177.321 0.599 RESID 394 (Y): CA 61.764 61.764 60.172 1.592 RESID 394 (Y): CB 39.162 39.162 38.475 0.687 RESID 394 (Y): H 7.846 7.846 8.730 -0.884 RESID 395 (N): N 117.373 117.373 118.213 -0.840 RESID 395 (N): HA 4.414 4.414 3.966 0.448 RESID 395 (N): C 176.906 176.906 177.485 -0.579 RESID 395 (N): CA 55.691 55.691 56.772 -1.081 RESID 395 (N): CB 38.472 38.472 38.049 0.423 RESID 395 (N): H 8.499 8.499 8.207 0.292 RESID 396 (N): N 118.101 118.101 118.053 0.048 RESID 396 (N): HA 4.531 4.531 4.513 0.018 RESID 396 (N): C 176.450 176.450 177.443 -0.993 RESID 396 (N): CA 54.775 54.775 55.611 -0.836 RESID 396 (N): CB 38.543 38.543 38.413 0.129 RESID 396 (N): H 8.081 8.081 8.044 0.037 RESID 397 (Q): N 118.903 118.903 119.197 -0.294 RESID 397 (Q): HA 3.977 3.977 4.190 -0.213 RESID 397 (Q): C 176.907 176.907 177.991 -1.084 RESID 397 (Q): CA 56.815 56.815 58.257 -1.442 RESID 397 (Q): CB 28.610 28.610 28.858 -0.248 RESID 397 (Q): H 7.772 7.772 8.090 -0.318 RESID 398 (Q): N 118.101 118.101 117.056 1.045 RESID 398 (Q): HA 3.920 3.920 4.101 -0.181 RESID 398 (Q): C 176.321 176.321 176.758 -0.437 RESID 398 (Q): CA 56.554 56.554 57.479 -0.925 RESID 398 (Q): CB 28.650 28.650 29.061 -0.411 RESID 398 (Q): H 7.854 7.854 8.194 -0.340 N HA C CA CB H RESID 294 (E): -4.028 0.243 -1.056 -2.489 0.266 -0.572 RESID 295 (R): 3.938 0.199 -0.646 -1.297 0.774 -0.327 RESID 296 (N): 0.569 0.041 -0.802 -1.136 -0.289 0.336 RESID 297 (E): 3.391 0.124 -1.055 -0.819 0.118 0.017 RESID 298 (V): -0.844 -0.244 -0.827 0.970 1.127 -0.663 RESID 299 (K): -2.703 -0.238 0.780 0.088 -0.094 -0.151 RESID 300 (R): -0.594 -0.154 0.631 0.542 0.184 -0.303 RESID 301 (L): 1.136 -0.249 0.280 0.861 -0.118 0.040 RESID 302 (L): -2.311 -0.109 -1.100 -0.199 -0.643 0.538 RESID 303 (A): -0.268 0.133 0.145 -0.549 0.147 -0.499 RESID 304 (S): 0.129 -0.093 0.785 0.903 0.029 -0.258 RESID 305 (R): -0.033 0.280 -0.798 -1.261 -0.129 0.250 RESID 306 (N): -0.698 0.136 -0.280 -1.216 0.325 0.686 RESID 307 (S): 1.576 -0.186 1.089 0.847 -0.403 0.208 RESID 308 (K): -0.139 -0.220 1.488 0.410 -0.291 -0.088 RESID 309 (E): -0.940 0.009 -0.005 -0.989 0.336 0.058 RESID 310 (L): 1.089 -0.043 1.194 0.416 0.252 0.302 RESID 311 (E): -1.458 0.089 -1.502 0.309 -0.477 0.426 RESID 312 (T): -11.492 -0.026 -0.939 -3.047 1.117 -0.507 RESID 313 (L): 3.879 0.548 1.640 -1.044 0.968 0.404 RESID 314 (I): 2.606 0.054 0.153 0.260 0.494 0.357 RESID 315 (C): -1.969 0.699 -0.660 0.281 3.865 0.198 RESID 316 (L): -4.901 0.268 -0.671 -1.980 3.073 -0.415 RESID 317 (F): -6.865 -1.184 ----- 1.077 -2.784 -1.196 RESID 318 (P): ----- 0.559 0.105 -0.752 3.059 ----- RESID 319 (L): -0.236 0.067 0.808 -0.917 0.969 1.113 RESID 320 (S): -0.254 -0.089 -0.526 0.263 -1.169 0.196 RESID 321 (D): 1.620 -0.135 0.531 -0.036 -0.843 0.128 RESID 322 (K): -1.767 -0.126 1.656 -0.096 -1.126 -0.094 RESID 323 (V): 3.201 -0.379 -2.199 2.847 -0.453 -0.110 RESID 324 (S): 3.391 0.267 ----- -1.393 -0.498 -1.053 RESID 325 (P): ----- -0.077 -0.368 0.420 -0.101 ----- RESID 326 (S): -0.857 -0.127 0.071 0.289 -0.210 -0.354 RESID 327 (L): 1.893 0.211 1.577 0.193 1.060 0.085 RESID 328 (I): 0.580 -0.333 -1.275 2.482 1.241 0.037 RESID 329 (C): 0.533 -0.098 -0.967 -0.553 -1.315 0.920 RESID 330 (Q): -0.747 0.089 -1.141 1.147 0.660 0.141 RESID 331 (F): 0.511 0.495 0.092 -0.692 0.687 -0.197 RESID 332 (L): -0.350 -0.031 -0.621 0.015 -0.641 0.148 RESID 333 (Q): -1.131 0.349 -0.154 0.474 2.242 -0.128 RESID 334 (E): -2.570 -0.024 -0.652 -0.149 0.835 0.685 RESID 335 (E): -2.053 0.123 -1.376 0.166 -1.234 0.096 RESID 336 (I): -2.146 -0.112 -0.018 -2.096 -1.899 -0.634 RESID 337 (H): -3.350 0.246 0.768 0.220 -3.035 -0.925 RESID 338 (I): -0.882 0.475 -0.038 -2.395 0.604 0.634 RESID 339 (N): -0.265 -0.157 0.412 1.196 0.916 1.443 RESID 340 (E): 8.443 -0.191 0.898 0.662 -0.307 0.150 RESID 341 (K): -1.000 -0.245 -0.892 -0.299 -1.468 0.204 RESID 342 (D): -2.839 -0.128 -0.602 -1.683 -0.253 -0.735 RESID 343 (I): 2.517 -0.412 0.615 1.261 0.148 0.174 RESID 344 (R): -0.566 0.053 -0.037 -0.460 -0.788 0.244 RESID 345 (K): -0.629 -0.071 -0.888 0.108 0.072 0.022 RESID 346 (I): -0.051 -0.064 0.343 0.956 0.473 -0.076 RESID 347 (L): -1.689 0.066 1.084 -1.047 -1.125 0.731 RESID 348 (L): -0.219 -0.239 0.097 1.064 -3.170 0.346 RESID 349 (V): -0.103 -0.113 0.746 -2.068 -0.722 -0.382 RESID 350 (S): 2.816 -0.801 3.373 2.252 -1.313 0.001 RESID 351 (D): -0.212 -0.350 0.807 2.927 0.632 0.965 RESID 352 (F): -2.701 -0.191 -0.752 -1.288 -0.525 -0.272 RESID 353 (N): -3.259 0.124 0.634 0.385 0.979 -0.554 RESID 354 (G): -3.373 ----- 1.489 0.255 ----- -0.550 RESID 355 (A): -1.096 -0.059 -0.829 0.130 1.010 0.075 RESID 356 (I): -5.293 0.137 -0.489 -1.312 2.986 1.058 RESID 357 (I): -0.309 -0.272 -0.438 -0.440 -3.736 0.649 RESID 358 (I): -2.729 -0.424 0.296 0.884 0.554 0.573 RESID 359 (F): 0.422 0.830 -1.806 -4.174 2.234 0.635 RESID 360 (R): 0.192 -0.452 0.559 2.332 -1.233 -0.394 RESID 361 (D): -2.753 0.197 1.029 -0.948 1.856 -0.173 RESID 362 (S): 0.983 -0.181 0.047 -0.528 -0.480 0.178 RESID 363 (K): 5.771 0.095 0.142 -0.110 -0.894 0.630 RESID 364 (F): 3.398 -0.356 1.400 2.977 1.067 1.066 RESID 365 (A): -2.557 -0.184 -1.075 0.569 0.237 -0.969 RESID 366 (A): -2.724 -0.081 1.382 0.299 -0.290 -0.327 RESID 367 (K): -1.344 -0.070 0.457 -0.128 -0.366 -0.382 RESID 368 (M): -1.568 0.189 0.561 -0.529 1.015 0.083 RESID 369 (L): -1.836 -0.354 0.150 1.216 0.451 0.430 RESID 370 (M): -1.830 0.096 -0.262 0.213 0.718 -0.874 RESID 371 (I): 1.042 -0.075 -0.496 1.298 0.829 -0.081 RESID 372 (L): -2.354 -0.299 1.307 -1.160 -0.121 -0.322 RESID 373 (N): -0.337 -0.230 -0.568 0.688 -0.543 -0.778 RESID 374 (G): 11.213 ----- 0.045 0.107 ----- 0.669 RESID 375 (S): 1.047 -0.291 -2.092 1.458 -0.622 -0.202 RESID 376 (Q): -2.520 -0.222 0.061 -0.151 0.814 -0.217 RESID 377 (F): 0.142 -0.300 0.132 -1.183 -0.895 -0.213 RESID 378 (Q): 2.445 -0.054 0.596 0.302 -0.831 0.582 RESID 379 (G): 1.591 ----- -0.284 0.458 ----- 0.178 RESID 380 (K): 0.158 -0.041 -0.397 -0.321 0.385 -0.227 RESID 381 (V): -0.515 -0.853 0.740 2.276 -0.655 -0.067 RESID 382 (I): 0.898 -0.101 -0.771 -0.475 1.896 0.071 RESID 383 (R): -3.681 -0.435 -0.826 -0.826 -3.721 -0.018 RESID 384 (S): -3.145 0.842 2.084 -2.431 2.295 -0.945 RESID 385 (G): -1.205 ----- -0.805 0.160 ----- 0.130 RESID 386 (T): -1.276 -0.004 -0.488 -0.328 0.594 1.770 RESID 387 (I): 3.645 -0.109 1.183 1.966 -0.043 1.271 RESID 388 (N): -1.644 -0.147 1.213 -0.058 -0.646 -0.039 RESID 389 (D): 1.107 0.171 0.148 0.397 0.286 -0.287 RESID 390 (M): 5.653 1.085 0.659 0.232 0.346 0.633 RESID 391 (K): -1.695 -0.667 -1.373 0.979 0.745 0.482 RESID 392 (R): -0.858 -0.179 -0.783 0.659 0.383 0.155 RESID 393 (Y): 0.376 -0.216 -0.779 2.759 1.983 0.118 RESID 394 (Y): -2.092 -0.443 0.599 1.592 0.687 -0.884 RESID 395 (N): -0.840 0.448 -0.579 -1.081 0.423 0.292 RESID 396 (N): 0.048 0.018 -0.993 -0.836 0.129 0.037 RESID 397 (Q): -0.294 -0.213 -1.084 -1.442 -0.248 -0.318 RESID 398 (Q): 1.045 -0.181 -0.437 -0.925 -0.411 -0.340 DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 104 Average Difference: 0.311 +/- 2.835 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 110 Average Difference: 0.028 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.948 ppm Count: 104 Average Difference: 0.012 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 106 Average Difference: -0.003 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 102 Average Difference: -0.076 +/- 1.293 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 104 Average Difference: -0.048 +/- 0.546 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 293 (L): N 125.082 125.082 128.271 -3.189 RESID 293 (L): HA 4.292 4.292 4.707 -0.415 RESID 293 (L): C 177.442 177.442 176.621 0.821 RESID 293 (L): CA 55.523 55.523 54.118 1.405 RESID 293 (L): CB 42.516 42.516 45.125 -2.609 RESID 293 (L): H 8.321 8.321 8.157 0.164 RESID 294 (E): N 122.906 122.906 123.600 -0.694 RESID 294 (E): HA 4.069 4.069 3.813 0.256 RESID 294 (E): C 177.158 177.158 178.226 -1.068 RESID 294 (E): CA 58.307 58.307 59.452 -1.145 RESID 294 (E): CB 29.676 29.676 29.366 0.310 RESID 294 (E): H 8.521 8.521 8.824 -0.303 RESID 295 (R): N 120.270 120.270 118.176 2.094 RESID 295 (R): HA 4.131 4.131 3.973 0.158 RESID 295 (R): C 177.768 177.768 178.705 -0.937 RESID 295 (R): CA 58.082 58.082 59.505 -1.423 RESID 295 (R): CB 30.192 30.192 29.868 0.324 RESID 295 (R): H 8.327 8.327 8.492 -0.165 RESID 296 (N): N 118.639 118.639 118.496 0.143 RESID 296 (N): HA 4.554 4.554 4.493 0.061 RESID 296 (N): C 176.830 176.830 176.731 0.099 RESID 296 (N): CA 54.901 54.901 56.337 -1.436 RESID 296 (N): CB 38.115 38.115 38.685 -0.570 RESID 296 (N): H 8.257 8.257 7.945 0.312 RESID 297 (E): N 123.935 123.935 121.303 2.632 RESID 297 (E): HA 4.266 4.266 3.929 0.337 RESID 297 (E): C 178.102 178.102 179.108 -1.006 RESID 297 (E): CA 58.897 58.897 59.527 -0.630 RESID 297 (E): CB 29.814 29.814 29.442 0.372 RESID 297 (E): H 8.185 8.185 8.113 0.072 RESID 298 (V): N 118.916 118.916 119.578 -0.662 RESID 298 (V): HA 3.399 3.399 3.542 -0.143 RESID 298 (V): C 177.131 177.131 177.804 -0.673 RESID 298 (V): CA 67.619 67.619 67.011 0.608 RESID 298 (V): CB 32.041 32.041 31.510 0.531 RESID 298 (V): H 8.095 8.095 8.722 -0.627 RESID 299 (K): N 117.791 117.791 119.792 -2.001 RESID 299 (K): HA 3.804 3.804 4.038 -0.234 RESID 299 (K): C 179.259 179.259 178.976 0.283 RESID 299 (K): CA 59.806 59.806 59.301 0.505 RESID 299 (K): CB 32.290 32.290 32.051 0.239 RESID 299 (K): H 7.771 7.771 7.524 0.247 RESID 300 (R): N 119.032 119.032 119.348 -0.316 RESID 300 (R): HA 3.934 3.934 4.126 -0.192 RESID 300 (R): C 179.680 179.680 179.088 0.592 RESID 300 (R): CA 59.444 59.444 58.368 1.076 RESID 300 (R): CB 30.190 30.190 29.876 0.314 RESID 300 (R): H 7.834 7.834 8.236 -0.402 RESID 301 (L): N 120.881 120.881 119.359 1.522 RESID 301 (L): HA 3.890 3.890 4.168 -0.278 RESID 301 (L): C 178.937 178.937 177.844 1.093 RESID 301 (L): CA 58.067 58.067 56.703 1.364 RESID 301 (L): CB 42.051 42.051 41.948 0.103 RESID 301 (L): H 8.147 8.147 7.972 0.175 RESID 302 (L): N 116.294 116.294 117.789 -1.495 RESID 302 (L): HA 3.874 3.874 4.081 -0.207 RESID 302 (L): C 177.360 177.360 178.510 -1.150 RESID 302 (L): CA 57.498 57.498 56.871 0.627 RESID 302 (L): CB 41.506 41.506 42.277 -0.771 RESID 302 (L): H 8.331 8.331 7.604 0.727 RESID 303 (A): N 117.998 117.998 119.952 -1.954 RESID 303 (A): HA 4.480 4.480 4.316 0.164 RESID 303 (A): C 177.554 177.554 177.903 -0.349 RESID 303 (A): CA 51.290 51.290 52.627 -1.337 RESID 303 (A): CB 19.810 19.810 19.746 0.064 RESID 303 (A): H 7.109 7.109 7.702 -0.593 RESID 304 (S): N 114.833 114.833 114.079 0.754 RESID 304 (S): HA 4.175 4.175 4.206 -0.031 RESID 304 (S): C 175.762 175.762 175.007 0.755 RESID 304 (S): CA 59.344 59.344 59.530 -0.186 RESID 304 (S): CB 63.704 63.704 63.734 -0.031 RESID 304 (S): H 7.265 7.265 7.788 -0.523 RESID 305 (R): N 125.370 125.370 124.749 0.621 RESID 305 (R): HA 4.555 4.555 4.281 0.274 RESID 305 (R): C 175.442 175.442 176.316 -0.874 RESID 305 (R): CA 54.847 54.847 56.459 -1.612 RESID 305 (R): CB 30.415 30.415 30.516 -0.101 RESID 305 (R): H 8.872 8.872 8.514 0.358 RESID 306 (N): N 120.536 120.536 119.491 1.045 RESID 306 (N): HA 4.774 4.774 4.616 0.158 RESID 306 (N): C 175.146 175.146 176.306 -1.160 RESID 306 (N): CA 52.434 52.434 53.598 -1.164 RESID 306 (N): CB 38.294 38.294 38.240 0.054 RESID 306 (N): H 8.367 8.367 8.371 -0.004 RESID 307 (S): N 121.694 121.694 123.078 -1.384 RESID 307 (S): HA 4.090 4.090 4.292 -0.202 RESID 307 (S): C 175.970 175.970 174.984 0.986 RESID 307 (S): CA 61.484 61.484 60.382 1.102 RESID 307 (S): CB 62.850 62.850 63.038 -0.188 RESID 307 (S): H 8.656 8.656 8.820 -0.164 RESID 308 (K): N 120.961 120.961 122.158 -1.197 RESID 308 (K): HA 4.115 4.115 4.326 -0.211 RESID 308 (K): C 178.999 178.999 178.057 0.942 RESID 308 (K): CA 58.606 58.606 58.671 -0.065 RESID 308 (K): CB 31.614 31.614 32.319 -0.705 RESID 308 (K): H 8.060 8.060 7.708 0.352 RESID 309 (E): N 118.377 118.377 120.543 -2.166 RESID 309 (E): HA 4.198 4.198 4.165 0.033 RESID 309 (E): C 178.136 178.136 178.506 -0.370 RESID 309 (E): CA 57.939 57.939 59.285 -1.346 RESID 309 (E): CB 30.115 30.115 29.529 0.586 RESID 309 (E): H 7.520 7.520 7.706 -0.186 RESID 310 (L): N 118.101 118.101 117.130 0.971 RESID 310 (L): HA 4.168 4.168 4.123 0.045 RESID 310 (L): C 179.112 179.112 178.259 0.853 RESID 310 (L): CA 56.583 56.583 57.506 -0.923 RESID 310 (L): CB 41.611 41.611 41.597 0.014 RESID 310 (L): H 7.741 7.741 7.627 0.114 RESID 311 (E): N 116.130 116.130 118.468 -2.338 RESID 311 (E): HA 4.342 4.342 4.115 0.227 RESID 311 (E): C 176.928 176.928 178.717 -1.789 RESID 311 (E): CA 58.216 58.216 58.496 -0.280 RESID 311 (E): CB 29.608 29.608 29.528 0.080 RESID 311 (E): H 7.747 7.747 7.597 0.150 RESID 312 (T): N 106.131 106.131 117.288 -11.157 RESID 312 (T): HA 4.182 4.182 4.191 -0.009 RESID 312 (T): C 172.032 172.032 176.230 -4.198 RESID 312 (T): CA 61.539 61.539 65.532 -3.993 RESID 312 (T): CB 69.426 69.426 68.883 0.543 RESID 312 (T): H 7.446 7.446 7.945 -0.499 RESID 313 (L): N 120.178 120.178 117.673 2.505 RESID 313 (L): HA 5.869 5.869 4.912 0.957 RESID 313 (L): C 175.604 175.604 175.314 0.290 RESID 313 (L): CA 52.838 52.838 54.064 -1.226 RESID 313 (L): CB 46.851 46.851 44.718 2.134 RESID 313 (L): H 7.538 7.538 7.749 -0.211 RESID 314 (I): N 113.990 113.990 109.890 4.100 RESID 314 (I): HA 4.717 4.717 4.586 0.131 RESID 314 (I): C 173.530 173.530 173.648 -0.118 RESID 314 (I): CA 59.368 59.368 59.388 -0.020 RESID 314 (I): CB 42.319 42.319 41.729 0.590 RESID 314 (I): H 8.904 8.904 8.215 0.689 RESID 315 (C): N 117.755 117.755 118.869 -1.114 RESID 315 (C): HA 5.914 5.914 5.349 0.565 RESID 315 (C): C 174.153 174.153 174.805 -0.652 RESID 315 (C): CA 57.187 57.187 57.445 -0.258 RESID 315 (C): CB 31.754 31.754 28.373 3.381 RESID 315 (C): H 9.021 9.021 8.847 0.174 RESID 316 (L): N 119.952 119.952 122.313 -2.361 RESID 316 (L): HA 5.363 5.363 5.071 0.292 RESID 316 (L): C 176.015 176.015 175.412 0.603 RESID 316 (L): CA 53.072 53.072 53.324 -0.252 RESID 316 (L): CB 45.891 45.891 43.398 2.493 RESID 316 (L): H 8.778 8.778 8.618 0.160 RESID 317 (F): N 116.116 116.116 121.052 -4.936 RESID 317 (F): HA 4.158 4.158 5.099 -0.941 RESID 317 (F): CA 55.594 55.594 54.080 1.514 RESID 317 (F): CB 37.765 37.765 39.239 -1.474 RESID 317 (F): H 7.827 7.827 8.938 -1.111 RESID 318 (P): HA 5.322 5.322 4.694 0.628 RESID 318 (P): C 175.163 175.163 175.382 -0.219 RESID 318 (P): CA 61.657 61.657 62.618 -0.961 RESID 318 (P): CB 34.356 34.356 32.535 1.821 RESID 319 (L): N 120.206 120.206 115.753 4.453 RESID 319 (L): HA 4.674 4.674 4.670 0.004 RESID 319 (L): C 176.806 176.806 176.441 0.365 RESID 319 (L): CA 52.817 52.817 54.227 -1.410 RESID 319 (L): CB 45.029 45.029 42.548 2.481 RESID 319 (L): H 8.365 8.365 7.594 0.771 RESID 320 (S): N 117.220 117.220 115.268 1.952 RESID 320 (S): HA 4.475 4.475 4.754 -0.279 RESID 320 (S): C 174.677 174.677 175.005 -0.328 RESID 320 (S): CA 57.768 57.768 57.014 0.754 RESID 320 (S): CB 64.118 64.118 65.315 -1.197 RESID 320 (S): H 8.652 8.652 7.785 0.867 RESID 321 (D): N 121.514 121.514 121.151 0.363 RESID 321 (D): HA 4.471 4.471 4.511 -0.040 RESID 321 (D): C 176.811 176.811 176.650 0.161 RESID 321 (D): CA 55.388 55.388 56.354 -0.966 RESID 321 (D): CB 40.060 40.060 41.057 -0.997 RESID 321 (D): H 8.587 8.587 8.759 -0.172 RESID 322 (K): N 117.990 117.990 117.374 0.616 RESID 322 (K): HA 4.331 4.331 4.189 0.142 RESID 322 (K): C 176.804 176.804 176.150 0.654 RESID 322 (K): CA 55.545 55.545 56.363 -0.818 RESID 322 (K): CB 31.942 31.942 32.538 -0.596 RESID 322 (K): H 8.053 8.053 8.076 -0.023 RESID 323 (V): N 119.570 119.570 117.931 1.639 RESID 323 (V): HA 3.922 3.922 4.243 -0.321 RESID 323 (V): C 173.362 173.362 175.035 -1.673 RESID 323 (V): CA 63.294 63.294 59.727 3.567 RESID 323 (V): CB 32.410 32.410 33.662 -1.252 RESID 323 (V): H 7.333 7.333 7.454 -0.121 RESID 324 (S): N 118.908 118.908 115.679 3.229 RESID 324 (S): HA 5.104 5.104 4.837 0.267 RESID 324 (S): CA 55.114 55.114 54.319 0.795 RESID 324 (S): CB 64.522 64.522 65.226 -0.704 RESID 324 (S): H 7.099 7.099 8.132 -1.033 RESID 325 (P): HA 4.038 4.038 4.265 -0.227 RESID 325 (P): C 178.107 178.107 178.120 -0.013 RESID 325 (P): CA 66.275 66.275 64.969 1.306 RESID 325 (P): CB 31.873 31.873 31.940 -0.067 RESID 326 (S): N 111.480 111.480 115.186 -3.706 RESID 326 (S): HA 4.179 4.179 4.264 -0.085 RESID 326 (S): C 176.897 176.897 176.885 0.012 RESID 326 (S): CA 61.731 61.731 61.220 0.511 RESID 326 (S): CB 62.211 62.211 62.458 -0.247 RESID 326 (S): H 8.172 8.172 8.018 0.154 RESID 327 (L): N 123.898 123.898 123.557 0.341 RESID 327 (L): HA 4.311 4.311 4.084 0.227 RESID 327 (L): C 180.292 180.292 178.799 1.493 RESID 327 (L): CA 57.921 57.921 57.704 0.217 RESID 327 (L): CB 42.694 42.694 41.617 1.077 RESID 327 (L): H 7.751 7.751 7.977 -0.226 RESID 328 (I): N 119.411 119.411 119.905 -0.494 RESID 328 (I): HA 3.627 3.627 3.722 -0.095 RESID 328 (I): C 176.884 176.884 177.722 -0.838 RESID 328 (I): CA 65.153 65.153 65.306 -0.153 RESID 328 (I): CB 37.446 37.446 38.097 -0.651 RESID 328 (I): H 7.636 7.636 7.695 -0.059 RESID 329 (C): N 120.430 120.430 118.057 2.373 RESID 329 (C): HA 3.743 3.743 3.931 -0.188 RESID 329 (C): C 176.205 176.205 176.982 -0.777 RESID 329 (C): CA 63.564 63.564 63.895 -0.331 RESID 329 (C): CB 26.285 26.285 27.577 -1.292 RESID 329 (C): H 8.640 8.640 7.625 1.015 RESID 330 (Q): N 118.263 118.263 119.642 -1.379 RESID 330 (Q): HA 4.099 4.099 4.027 0.072 RESID 330 (Q): C 177.445 177.445 178.586 -1.141 RESID 330 (Q): CA 59.496 59.496 58.343 1.153 RESID 330 (Q): CB 28.469 28.469 27.970 0.499 RESID 330 (Q): H 8.213 8.213 8.057 0.156 RESID 331 (F): N 121.411 121.411 120.727 0.684 RESID 331 (F): HA 4.661 4.661 4.177 0.484 RESID 331 (F): C 177.475 177.475 177.319 0.156 RESID 331 (F): CA 60.181 60.181 61.006 -0.825 RESID 331 (F): CB 39.561 39.561 38.886 0.675 RESID 331 (F): H 7.806 7.806 8.484 -0.678 RESID 332 (L): N 119.016 119.016 119.395 -0.379 RESID 332 (L): HA 3.508 3.508 3.550 -0.042 RESID 332 (L): C 178.495 178.495 179.221 -0.726 RESID 332 (L): CA 57.545 57.545 57.683 -0.138 RESID 332 (L): CB 40.880 40.880 41.478 -0.598 RESID 332 (L): H 8.436 8.436 7.932 0.504 RESID 333 (Q): N 116.210 116.210 117.166 -0.956 RESID 333 (Q): HA 4.590 4.590 4.264 0.326 RESID 333 (Q): C 178.499 178.499 178.686 -0.187 RESID 333 (Q): CA 58.875 58.875 58.632 0.243 RESID 333 (Q): CB 30.846 30.846 28.497 2.349 RESID 333 (Q): H 8.236 8.236 8.307 -0.071 RESID 334 (E): N 117.050 117.050 120.110 -3.060 RESID 334 (E): HA 4.116 4.116 4.117 -0.001 RESID 334 (E): C 177.407 177.407 177.560 -0.153 RESID 334 (E): CA 58.756 58.756 59.149 -0.393 RESID 334 (E): CB 30.518 30.518 29.831 0.687 RESID 334 (E): H 8.926 8.926 8.183 0.743 RESID 335 (E): N 114.950 114.950 116.686 -1.736 RESID 335 (E): HA 4.354 4.354 3.995 0.359 RESID 335 (E): C 176.873 176.873 178.603 -1.730 RESID 335 (E): CA 57.018 57.018 57.585 -0.567 RESID 335 (E): CB 29.537 29.537 30.107 -0.570 RESID 335 (E): H 8.054 8.054 7.819 0.235 RESID 336 (I): N 115.649 115.649 116.374 -0.725 RESID 336 (I): HA 3.895 3.895 4.051 -0.156 RESID 336 (I): C 175.873 175.873 176.064 -0.191 RESID 336 (I): CA 58.097 58.097 61.396 -3.299 RESID 336 (I): CB 35.077 35.077 37.909 -2.832 RESID 336 (I): H 6.749 6.749 7.464 -0.715 RESID 337 (H): N 111.685 111.685 113.574 -1.889 RESID 337 (H): HA 4.520 4.520 4.381 0.139 RESID 337 (H): C 174.787 174.787 174.653 0.134 RESID 337 (H): CA 56.387 56.387 56.232 0.155 RESID 337 (H): CB 24.947 24.947 26.979 -2.032 RESID 337 (H): H 6.652 6.652 7.490 -0.838 RESID 338 (I): N 118.069 118.069 119.782 -1.713 RESID 338 (I): HA 4.433 4.433 4.022 0.411 RESID 338 (I): C 175.031 175.031 175.479 -0.448 RESID 338 (I): CA 60.737 60.737 63.056 -2.319 RESID 338 (I): CB 38.861 38.861 38.456 0.405 RESID 338 (I): H 7.963 7.963 7.502 0.461 RESID 339 (N): N 123.991 123.991 123.178 0.813 RESID 339 (N): HA 4.691 4.691 4.949 -0.258 RESID 339 (N): C 176.381 176.381 176.024 0.357 RESID 339 (N): CA 53.296 53.296 50.872 2.424 RESID 339 (N): CB 40.570 40.570 39.921 0.649 RESID 339 (N): H 9.222 9.222 7.826 1.396 RESID 340 (E): N 125.549 125.549 119.597 5.952 RESID 340 (E): HA 3.792 3.792 3.832 -0.040 RESID 340 (E): C 177.988 177.988 177.094 0.894 RESID 340 (E): CA 59.807 59.807 59.699 0.108 RESID 340 (E): CB 29.143 29.143 29.202 -0.059 RESID 340 (E): H 8.971 8.971 8.907 0.064 RESID 341 (K): N 116.019 116.019 115.700 0.319 RESID 341 (K): HA 4.117 4.117 4.166 -0.049 RESID 341 (K): C 177.283 177.283 178.312 -1.029 RESID 341 (K): CA 57.718 57.718 58.048 -0.330 RESID 341 (K): CB 31.650 31.650 32.112 -0.462 RESID 341 (K): H 8.424 8.424 7.775 0.649 RESID 342 (D): N 117.576 117.576 119.608 -2.032 RESID 342 (D): HA 4.444 4.444 4.633 -0.189 RESID 342 (D): C 175.454 175.454 175.853 -0.399 RESID 342 (D): CA 56.002 56.002 56.630 -0.628 RESID 342 (D): CB 41.937 41.937 41.967 -0.030 RESID 342 (D): H 7.908 7.908 8.763 -0.855 RESID 343 (I): N 120.515 120.515 118.506 2.009 RESID 343 (I): HA 3.875 3.875 4.319 -0.444 RESID 343 (I): C 174.966 174.966 175.053 -0.087 RESID 343 (I): CA 61.101 61.101 58.631 2.470 RESID 343 (I): CB 39.931 39.931 38.625 1.306 RESID 343 (I): H 7.480 7.480 7.484 -0.004 RESID 344 (R): N 125.353 125.353 126.755 -1.402 RESID 344 (R): HA 4.291 4.291 4.232 0.059 RESID 344 (R): C 176.642 176.642 176.658 -0.016 RESID 344 (R): CA 57.550 57.550 57.610 -0.060 RESID 344 (R): CB 30.848 30.848 31.477 -0.629 RESID 344 (R): H 9.063 9.063 9.067 -0.004 RESID 345 (K): N 116.212 116.212 116.234 -0.022 RESID 345 (K): HA 4.417 4.417 4.387 0.030 RESID 345 (K): C 173.004 173.004 174.063 -1.059 RESID 345 (K): CA 55.873 55.873 56.054 -0.181 RESID 345 (K): CB 36.582 36.582 35.495 1.087 RESID 345 (K): H 7.569 7.569 7.640 -0.071 RESID 346 (I): N 122.685 122.685 123.182 -0.497 RESID 346 (I): HA 4.731 4.731 4.350 0.381 RESID 346 (I): C 174.163 174.163 174.829 -0.666 RESID 346 (I): CA 60.843 60.843 60.299 0.544 RESID 346 (I): CB 40.816 40.816 38.856 1.960 RESID 346 (I): H 8.229 8.229 8.363 -0.134 RESID 347 (L): N 126.095 126.095 128.190 -2.095 RESID 347 (L): HA 4.775 4.775 4.706 0.069 RESID 347 (L): C 175.764 175.764 175.215 0.549 RESID 347 (L): CA 52.746 52.746 53.743 -0.997 RESID 347 (L): CB 45.364 45.364 43.596 1.768 RESID 347 (L): H 9.279 9.279 8.508 0.771 RESID 348 (L): N 122.946 122.946 123.598 -0.652 RESID 348 (L): HA 4.338 4.338 4.453 -0.115 RESID 348 (L): C 176.476 176.476 176.600 -0.124 RESID 348 (L): CA 55.221 55.221 54.369 0.852 RESID 348 (L): CB 41.496 41.496 42.154 -0.659 RESID 348 (L): H 8.925 8.925 8.542 0.383 RESID 349 (V): N 123.378 123.378 126.655 -3.277 RESID 349 (V): HA 4.385 4.385 4.344 0.041 RESID 349 (V): C 176.335 176.335 175.023 1.312 RESID 349 (V): CA 59.595 59.595 62.082 -2.487 RESID 349 (V): CB 31.100 31.100 30.940 0.160 RESID 349 (V): H 8.637 8.637 8.325 0.312 RESID 350 (S): N 124.152 124.152 119.633 4.519 RESID 350 (S): HA 3.907 3.907 4.518 -0.611 RESID 350 (S): C 177.518 177.518 174.180 3.338 RESID 350 (S): CA 62.261 62.261 59.508 2.753 RESID 350 (S): CB 62.301 62.301 63.525 -1.224 RESID 350 (S): H 8.755 8.755 8.432 0.323 RESID 351 (D): N 119.224 119.224 120.246 -1.022 RESID 351 (D): HA 3.964 3.964 4.293 -0.329 RESID 351 (D): C 174.721 174.721 173.910 0.811 RESID 351 (D): CA 56.162 56.162 54.062 2.100 RESID 351 (D): CB 40.102 40.102 40.137 -0.035 RESID 351 (D): H 9.011 9.011 8.132 0.879 RESID 352 (F): N 110.179 110.179 112.195 -2.016 RESID 352 (F): HA 3.983 3.983 4.112 -0.129 RESID 352 (F): C 173.268 173.268 172.978 0.290 RESID 352 (F): CA 56.221 56.221 55.418 0.803 RESID 352 (F): CB 39.789 39.789 36.780 3.009 RESID 352 (F): H 6.702 6.702 7.196 -0.494 RESID 353 (N): N 114.980 114.980 118.078 -3.098 RESID 353 (N): HA 4.665 4.665 4.284 0.381 RESID 353 (N): C 174.360 174.360 174.560 -0.200 RESID 353 (N): CA 54.158 54.158 54.009 0.149 RESID 353 (N): CB 37.889 37.889 37.134 0.755 RESID 353 (N): H 7.708 7.708 8.157 -0.449 RESID 354 (G): N 102.117 102.117 106.034 -3.917 RESID 354 (G): C 173.093 173.093 171.627 1.466 RESID 354 (G): CA 45.413 45.413 45.268 0.145 RESID 354 (G): H 7.722 7.722 8.234 -0.512 RESID 355 (A): N 120.262 120.262 122.173 -1.911 RESID 355 (A): HA 5.055 5.055 4.849 0.206 RESID 355 (A): C 174.731 174.731 175.480 -0.749 RESID 355 (A): CA 51.429 51.429 51.033 0.396 RESID 355 (A): CB 22.924 22.924 21.390 1.534 RESID 355 (A): H 8.785 8.785 8.387 0.398 RESID 356 (I): N 121.244 121.244 127.298 -6.054 RESID 356 (I): HA 4.711 4.711 5.039 -0.328 RESID 356 (I): C 174.154 174.154 173.657 0.497 RESID 356 (I): CA 60.570 60.570 60.129 0.441 RESID 356 (I): CB 41.943 41.943 39.593 2.350 RESID 356 (I): H 9.390 9.390 8.176 1.214 RESID 357 (I): N 127.255 127.255 129.217 -1.962 RESID 357 (I): HA 4.433 4.433 4.764 -0.331 RESID 357 (I): C 174.004 174.004 174.509 -0.505 RESID 357 (I): CA 59.826 59.826 59.897 -0.071 RESID 357 (I): CB 38.965 38.965 42.578 -3.613 RESID 357 (I): H 9.291 9.291 8.632 0.659 RESID 358 (I): N 124.623 124.623 126.071 -1.448 RESID 358 (I): HA 4.293 4.293 4.415 -0.122 RESID 358 (I): C 176.052 176.052 175.875 0.177 RESID 358 (I): CA 61.079 61.079 60.523 0.556 RESID 358 (I): CB 38.373 38.373 37.739 0.634 RESID 358 (I): H 8.681 8.681 8.094 0.587 RESID 359 (F): N 126.100 126.100 126.520 -0.420 RESID 359 (F): HA 5.130 5.130 4.355 0.775 RESID 359 (F): C 175.355 175.355 177.082 -1.727 RESID 359 (F): CA 58.156 58.156 62.288 -4.132 RESID 359 (F): CB 41.592 41.592 39.390 2.202 RESID 359 (F): H 9.086 9.086 8.960 0.126 RESID 360 (R): N 115.935 115.935 114.153 1.782 RESID 360 (R): HA 4.068 4.068 4.480 -0.412 RESID 360 (R): C 175.099 175.099 174.608 0.491 RESID 360 (R): CA 58.594 58.594 56.602 1.992 RESID 360 (R): CB 30.664 30.664 33.194 -2.530 RESID 360 (R): H 8.268 8.268 8.594 -0.326 RESID 361 (D): N 113.892 113.892 117.668 -3.776 RESID 361 (D): HA 4.880 4.880 4.773 0.107 RESID 361 (D): C 176.087 176.087 176.581 -0.494 RESID 361 (D): CA 53.329 53.329 52.797 0.532 RESID 361 (D): CB 44.131 44.131 43.586 0.545 RESID 361 (D): H 7.673 7.673 7.908 -0.235 RESID 362 (S): N 118.590 118.590 118.855 -0.265 RESID 362 (S): HA 4.310 4.310 4.521 -0.211 RESID 362 (S): C 176.600 176.600 176.177 0.423 RESID 362 (S): CA 60.739 60.739 60.809 -0.070 RESID 362 (S): CB 62.872 62.872 63.363 -0.491 RESID 362 (S): H 9.103 9.103 8.804 0.299 RESID 363 (K): N 125.872 125.872 121.995 3.877 RESID 363 (K): HA 4.134 4.134 4.082 0.052 RESID 363 (K): C 179.386 179.386 178.534 0.852 RESID 363 (K): CA 59.283 59.283 58.854 0.429 RESID 363 (K): CB 31.491 31.491 32.151 -0.660 RESID 363 (K): H 8.332 8.332 8.169 0.163 RESID 364 (F): N 123.145 123.145 119.603 3.542 RESID 364 (F): HA 3.968 3.968 4.275 -0.307 RESID 364 (F): C 177.819 177.819 176.658 1.161 RESID 364 (F): CA 61.588 61.588 59.361 2.227 RESID 364 (F): CB 39.963 39.963 38.739 1.224 RESID 364 (F): H 8.482 8.482 7.620 0.862 RESID 365 (A): N 119.451 119.451 122.306 -2.855 RESID 365 (A): HA 3.396 3.396 3.566 -0.170 RESID 365 (A): C 178.100 178.100 179.275 -1.175 RESID 365 (A): CA 55.584 55.584 55.169 0.415 RESID 365 (A): CB 18.265 18.265 17.984 0.281 RESID 365 (A): H 7.835 7.835 7.879 -0.044 RESID 366 (A): N 117.626 117.626 119.934 -2.308 RESID 366 (A): HA 4.033 4.033 3.913 0.120 RESID 366 (A): C 180.569 180.569 178.930 1.639 RESID 366 (A): CA 54.996 54.996 54.892 0.104 RESID 366 (A): CB 18.040 18.040 18.276 -0.235 RESID 366 (A): H 7.680 7.680 7.647 0.033 RESID 367 (K): N 118.273 118.273 119.888 -1.615 RESID 367 (K): HA 3.998 3.998 4.024 -0.026 RESID 367 (K): C 178.964 178.964 178.605 0.359 RESID 367 (K): CA 58.803 58.803 59.071 -0.268 RESID 367 (K): CB 32.106 32.106 32.448 -0.342 RESID 367 (K): H 7.302 7.302 7.741 -0.439 RESID 368 (M): N 117.578 117.578 117.863 -0.285 RESID 368 (M): HA 4.273 4.273 4.243 0.030 RESID 368 (M): C 178.167 178.167 178.231 -0.064 RESID 368 (M): CA 55.734 55.734 55.379 0.355 RESID 368 (M): CB 32.382 32.382 31.540 0.842 RESID 368 (M): H 7.785 7.785 7.877 -0.092 RESID 369 (L): N 120.984 120.984 123.054 -2.070 RESID 369 (L): HA 3.786 3.786 3.998 -0.212 RESID 369 (L): C 179.060 179.060 178.367 0.693 RESID 369 (L): CA 59.377 59.377 58.758 0.619 RESID 369 (L): CB 42.354 42.354 41.946 0.409 RESID 369 (L): H 8.197 8.197 7.807 0.390 RESID 370 (M): N 114.071 114.071 115.205 -1.134 RESID 370 (M): HA 4.277 4.277 4.298 -0.021 RESID 370 (M): C 178.184 178.184 177.945 0.239 RESID 370 (M): CA 57.627 57.627 57.056 0.571 RESID 370 (M): CB 32.543 32.543 31.834 0.709 RESID 370 (M): H 7.018 7.018 7.858 -0.840 RESID 371 (I): N 118.056 118.056 116.688 1.368 RESID 371 (I): HA 3.885 3.885 4.019 -0.134 RESID 371 (I): C 177.491 177.491 177.554 -0.063 RESID 371 (I): CA 63.571 63.571 62.316 1.255 RESID 371 (I): CB 38.716 38.716 37.827 0.889 RESID 371 (I): H 7.615 7.615 7.812 -0.197 RESID 372 (L): N 116.858 116.858 119.487 -2.629 RESID 372 (L): HA 4.100 4.100 4.465 -0.365 RESID 372 (L): C 178.360 178.360 176.400 1.960 RESID 372 (L): CA 55.929 55.929 55.901 0.028 RESID 372 (L): CB 42.309 42.309 43.316 -1.007 RESID 372 (L): H 8.160 8.160 8.083 0.077 RESID 373 (N): N 117.015 117.015 115.600 1.415 RESID 373 (N): HA 4.348 4.348 4.666 -0.318 RESID 373 (N): C 175.671 175.671 175.256 0.415 RESID 373 (N): CA 55.793 55.793 54.809 0.984 RESID 373 (N): CB 38.434 38.434 39.166 -0.732 RESID 373 (N): H 7.058 7.058 7.955 -0.897 RESID 374 (G): N 116.878 116.878 111.681 5.197 RESID 374 (G): C 174.602 174.602 173.974 0.628 RESID 374 (G): CA 45.842 45.842 45.089 0.753 RESID 374 (G): H 9.053 9.053 8.763 0.290 RESID 375 (S): N 116.615 116.615 115.951 0.664 RESID 375 (S): HA 4.407 4.407 4.729 -0.322 RESID 375 (S): C 171.580 171.580 173.616 -2.036 RESID 375 (S): CA 59.280 59.280 57.248 2.032 RESID 375 (S): CB 64.303 64.303 65.267 -0.964 RESID 375 (S): H 7.666 7.666 8.246 -0.580 RESID 376 (Q): N 117.824 117.824 119.249 -1.425 RESID 376 (Q): HA 4.893 4.893 5.217 -0.324 RESID 376 (Q): C 175.033 175.033 174.607 0.426 RESID 376 (Q): CA 54.885 54.885 55.112 -0.227 RESID 376 (Q): CB 30.733 30.733 33.202 -2.469 RESID 376 (Q): H 8.381 8.381 8.329 0.052 RESID 377 (F): N 124.095 124.095 123.831 0.264 RESID 377 (F): HA 4.472 4.472 4.717 -0.245 RESID 377 (F): C 174.760 174.760 174.250 0.510 RESID 377 (F): CA 56.009 56.009 58.573 -2.564 RESID 377 (F): CB 41.519 41.519 41.910 -0.391 RESID 377 (F): H 8.974 8.974 9.066 -0.092 RESID 378 (Q): N 126.108 126.108 124.952 1.156 RESID 378 (Q): HA 3.505 3.505 3.751 -0.245 RESID 378 (Q): C 176.162 176.162 175.373 0.789 RESID 378 (Q): CA 56.570 56.570 56.700 -0.130 RESID 378 (Q): CB 26.070 26.070 27.006 -0.936 RESID 378 (Q): H 9.139 9.139 8.755 0.384 RESID 379 (G): N 103.132 103.132 103.056 0.076 RESID 379 (G): C 173.587 173.587 173.697 -0.110 RESID 379 (G): CA 45.382 45.382 45.103 0.279 RESID 379 (G): H 8.580 8.580 8.109 0.471 RESID 380 (K): N 119.783 119.783 119.362 0.421 RESID 380 (K): HA 4.697 4.697 4.706 -0.009 RESID 380 (K): C 174.500 174.500 174.934 -0.434 RESID 380 (K): CA 54.019 54.019 53.812 0.207 RESID 380 (K): CB 35.919 35.919 35.432 0.487 RESID 380 (K): H 7.457 7.457 7.627 -0.170 RESID 381 (V): N 121.517 121.517 121.267 0.250 RESID 381 (V): HA 4.294 4.294 4.576 -0.282 RESID 381 (V): C 176.729 176.729 175.955 0.774 RESID 381 (V): CA 63.176 63.176 61.730 1.446 RESID 381 (V): CB 32.073 32.073 32.371 -0.298 RESID 381 (V): H 8.256 8.256 8.556 -0.300 RESID 382 (I): N 124.746 124.746 124.864 -0.118 RESID 382 (I): HA 4.533 4.533 4.883 -0.350 RESID 382 (I): C 173.501 173.501 174.779 -1.278 RESID 382 (I): CA 59.249 59.249 59.481 -0.232 RESID 382 (I): CB 41.995 41.995 38.042 3.953 RESID 382 (I): H 8.788 8.788 8.194 0.594 RESID 383 (R): N 119.723 119.723 126.914 -7.191 RESID 383 (R): HA 4.608 4.608 4.688 -0.080 RESID 383 (R): C 173.979 173.979 175.448 -1.469 RESID 383 (R): CA 53.178 53.178 54.469 -1.291 RESID 383 (R): CB 31.724 31.724 32.184 -0.460 RESID 383 (R): H 8.500 8.500 8.570 -0.070 RESID 384 (S): N 110.386 110.386 112.664 -2.278 RESID 384 (S): HA 5.685 5.685 4.879 0.806 RESID 384 (S): C 174.791 174.791 172.953 1.838 RESID 384 (S): CA 54.419 54.419 57.400 -2.981 RESID 384 (S): CB 67.147 67.147 66.376 0.771 RESID 384 (S): H 7.700 7.700 8.492 -0.792 RESID 385 (G): N 106.738 106.738 107.402 -0.664 RESID 385 (G): C 171.619 171.619 172.588 -0.969 RESID 385 (G): CA 45.904 45.904 45.788 0.116 RESID 385 (G): H 8.360 8.360 8.332 0.028 RESID 386 (T): N 111.493 111.493 111.748 -0.255 RESID 386 (T): HA 4.604 4.604 4.737 -0.133 RESID 386 (T): C 175.600 175.600 175.835 -0.235 RESID 386 (T): CA 60.901 60.901 60.607 0.294 RESID 386 (T): CB 71.709 71.709 71.440 0.269 RESID 386 (T): H 9.274 9.274 8.055 1.219 RESID 387 (I): N 121.293 121.293 122.071 -0.778 RESID 387 (I): HA 3.881 3.881 3.722 0.159 RESID 387 (I): C 178.109 178.109 177.937 0.172 RESID 387 (I): CA 65.826 65.826 64.312 1.514 RESID 387 (I): CB 37.717 37.717 36.608 1.109 RESID 387 (I): H 9.339 9.339 8.459 0.880 RESID 388 (N): N 117.358 117.358 118.308 -0.950 RESID 388 (N): HA 4.224 4.224 4.354 -0.130 RESID 388 (N): C 178.040 178.040 176.997 1.043 RESID 388 (N): CA 56.205 56.205 56.484 -0.279 RESID 388 (N): CB 37.719 37.719 38.061 -0.342 RESID 388 (N): H 8.162 8.162 8.503 -0.341 RESID 389 (D): N 121.336 121.336 119.411 1.925 RESID 389 (D): HA 4.236 4.236 4.216 0.020 RESID 389 (D): C 177.813 177.813 178.095 -0.282 RESID 389 (D): CA 57.639 57.639 56.870 0.769 RESID 389 (D): CB 40.497 40.497 40.525 -0.028 RESID 389 (D): H 7.865 7.865 8.583 -0.718 RESID 390 (M): N 122.932 122.932 119.125 3.807 RESID 390 (M): HA 4.499 4.499 4.351 0.148 RESID 390 (M): C 178.081 178.081 178.418 -0.337 RESID 390 (M): CA 58.402 58.402 59.168 -0.766 RESID 390 (M): CB 32.263 32.263 32.652 -0.389 RESID 390 (M): H 7.874 7.874 7.429 0.445 RESID 391 (K): N 118.764 118.764 118.632 0.132 RESID 391 (K): HA 3.484 3.484 4.238 -0.754 RESID 391 (K): C 178.102 178.102 179.623 -1.521 RESID 391 (K): CA 60.070 60.070 59.277 0.793 RESID 391 (K): CB 32.468 32.468 31.886 0.582 RESID 391 (K): H 7.994 7.994 8.451 -0.457 RESID 392 (R): N 118.974 118.974 120.130 -1.156 RESID 392 (R): HA 3.971 3.971 4.165 -0.194 RESID 392 (R): C 178.433 178.433 178.826 -0.393 RESID 392 (R): CA 59.485 59.485 58.247 1.238 RESID 392 (R): CB 30.282 30.282 29.588 0.694 RESID 392 (R): H 8.088 8.088 8.044 0.044 RESID 393 (Y): N 119.904 119.904 120.135 -0.231 RESID 393 (Y): HA 4.017 4.017 4.233 -0.216 RESID 393 (Y): C 177.819 177.819 178.582 -0.763 RESID 393 (Y): CA 61.926 61.926 60.346 1.580 RESID 393 (Y): CB 39.373 39.373 37.867 1.506 RESID 393 (Y): H 8.058 8.058 8.043 0.015 RESID 394 (Y): N 119.418 119.418 120.356 -0.938 RESID 394 (Y): HA 4.167 4.167 4.249 -0.082 RESID 394 (Y): C 177.920 177.920 177.476 0.444 RESID 394 (Y): CA 61.764 61.764 60.483 1.282 RESID 394 (Y): CB 39.162 39.162 38.292 0.869 RESID 394 (Y): H 7.846 7.846 8.981 -1.135 RESID 395 (N): N 117.373 117.373 118.088 -0.715 RESID 395 (N): HA 4.414 4.414 4.052 0.362 RESID 395 (N): C 176.906 176.906 177.261 -0.355 RESID 395 (N): CA 55.691 55.691 56.767 -1.076 RESID 395 (N): CB 38.472 38.472 38.044 0.429 RESID 395 (N): H 8.499 8.499 8.203 0.296 RESID 396 (N): N 118.101 118.101 117.781 0.320 RESID 396 (N): HA 4.531 4.531 4.528 0.003 RESID 396 (N): C 176.450 176.450 177.516 -1.066 RESID 396 (N): CA 54.775 54.775 55.593 -0.818 RESID 396 (N): CB 38.543 38.543 38.567 -0.024 RESID 396 (N): H 8.081 8.081 8.168 -0.087 RESID 397 (Q): N 118.903 118.903 118.702 0.201 RESID 397 (Q): HA 3.977 3.977 4.297 -0.320 RESID 397 (Q): C 176.907 176.907 177.740 -0.833 RESID 397 (Q): CA 56.815 56.815 57.991 -1.176 RESID 397 (Q): CB 28.610 28.610 28.697 -0.087 RESID 397 (Q): H 7.772 7.772 7.927 -0.155 RESID 398 (Q): N 118.101 118.101 118.673 -0.572 RESID 398 (Q): HA 3.920 3.920 3.984 -0.064 RESID 398 (Q): C 176.321 176.321 177.022 -0.701 RESID 398 (Q): CA 56.554 56.554 58.056 -1.502 RESID 398 (Q): CB 28.650 28.650 29.184 -0.534 RESID 398 (Q): H 7.854 7.854 8.305 -0.451 N HA C CA CB H RESID 294 (E): -0.694 0.256 -1.068 -1.145 0.310 -0.303 RESID 295 (R): 2.094 0.158 -0.937 -1.423 0.324 -0.165 RESID 296 (N): 0.143 0.061 0.099 -1.436 -0.570 0.312 RESID 297 (E): 2.632 0.337 -1.006 -0.630 0.372 0.072 RESID 298 (V): -0.662 -0.143 -0.673 0.608 0.531 -0.627 RESID 299 (K): -2.001 -0.234 0.283 0.505 0.239 0.247 RESID 300 (R): -0.316 -0.192 0.592 1.076 0.314 -0.402 RESID 301 (L): 1.522 -0.278 1.093 1.364 0.103 0.175 RESID 302 (L): -1.495 -0.207 -1.150 0.627 -0.771 0.727 RESID 303 (A): -1.954 0.164 -0.349 -1.337 0.064 -0.593 RESID 304 (S): 0.754 -0.031 0.755 -0.186 -0.031 -0.523 RESID 305 (R): 0.621 0.274 -0.874 -1.612 -0.101 0.358 RESID 306 (N): 1.045 0.158 -1.160 -1.164 0.054 -0.004 RESID 307 (S): -1.384 -0.202 0.986 1.102 -0.188 -0.164 RESID 308 (K): -1.197 -0.211 0.942 -0.065 -0.705 0.352 RESID 309 (E): -2.166 0.033 -0.370 -1.346 0.586 -0.186 RESID 310 (L): 0.971 0.045 0.853 -0.923 0.014 0.114 RESID 311 (E): -2.338 0.227 -1.789 -0.280 0.080 0.150 RESID 312 (T): -11.157 -0.009 -4.198 -3.993 0.543 -0.499 RESID 313 (L): 2.505 0.957 0.290 -1.226 2.134 -0.211 RESID 314 (I): 4.100 0.131 -0.118 -0.020 0.590 0.689 RESID 315 (C): -1.114 0.565 -0.652 -0.258 3.381 0.174 RESID 316 (L): -2.361 0.292 0.603 -0.252 2.493 0.160 RESID 317 (F): -4.936 -0.941 ----- 1.514 -1.474 -1.111 RESID 318 (P): ----- 0.628 -0.219 -0.961 1.821 ----- RESID 319 (L): 4.453 0.004 0.365 -1.410 2.481 0.771 RESID 320 (S): 1.952 -0.279 -0.328 0.754 -1.197 0.867 RESID 321 (D): 0.363 -0.040 0.161 -0.966 -0.997 -0.172 RESID 322 (K): 0.616 0.142 0.654 -0.818 -0.596 -0.023 RESID 323 (V): 1.639 -0.321 -1.673 3.567 -1.252 -0.121 RESID 324 (S): 3.229 0.267 ----- 0.795 -0.704 -1.033 RESID 325 (P): ----- -0.227 -0.013 1.306 -0.067 ----- RESID 326 (S): -3.706 -0.085 0.012 0.511 -0.247 0.154 RESID 327 (L): 0.341 0.227 1.493 0.217 1.077 -0.226 RESID 328 (I): -0.494 -0.095 -0.838 -0.153 -0.651 -0.059 RESID 329 (C): 2.373 -0.188 -0.777 -0.331 -1.292 1.015 RESID 330 (Q): -1.379 0.072 -1.141 1.153 0.499 0.156 RESID 331 (F): 0.684 0.484 0.156 -0.825 0.675 -0.678 RESID 332 (L): -0.379 -0.042 -0.726 -0.138 -0.598 0.504 RESID 333 (Q): -0.956 0.326 -0.187 0.243 2.349 -0.071 RESID 334 (E): -3.060 -0.001 -0.153 -0.393 0.687 0.743 RESID 335 (E): -1.736 0.359 -1.730 -0.567 -0.570 0.235 RESID 336 (I): -0.725 -0.156 -0.191 -3.299 -2.832 -0.715 RESID 337 (H): -1.889 0.139 0.134 0.155 -2.032 -0.838 RESID 338 (I): -1.713 0.411 -0.448 -2.319 0.405 0.461 RESID 339 (N): 0.813 -0.258 0.357 2.424 0.649 1.396 RESID 340 (E): 5.952 -0.040 0.894 0.108 -0.059 0.064 RESID 341 (K): 0.319 -0.049 -1.029 -0.330 -0.462 0.649 RESID 342 (D): -2.032 -0.189 -0.399 -0.628 -0.030 -0.855 RESID 343 (I): 2.009 -0.444 -0.087 2.470 1.306 -0.004 RESID 344 (R): -1.402 0.059 -0.016 -0.060 -0.629 -0.004 RESID 345 (K): -0.022 0.030 -1.059 -0.181 1.087 -0.071 RESID 346 (I): -0.497 0.381 -0.666 0.544 1.960 -0.134 RESID 347 (L): -2.095 0.069 0.549 -0.997 1.768 0.771 RESID 348 (L): -0.652 -0.115 -0.124 0.852 -0.659 0.383 RESID 349 (V): -3.277 0.041 1.312 -2.487 0.160 0.312 RESID 350 (S): 4.519 -0.611 3.338 2.753 -1.224 0.323 RESID 351 (D): -1.022 -0.329 0.811 2.100 -0.035 0.879 RESID 352 (F): -2.016 -0.129 0.290 0.803 3.009 -0.494 RESID 353 (N): -3.098 0.381 -0.200 0.149 0.755 -0.449 RESID 354 (G): -3.917 ----- 1.466 0.145 ----- -0.512 RESID 355 (A): -1.911 0.206 -0.749 0.396 1.534 0.398 RESID 356 (I): -6.054 -0.328 0.497 0.441 2.350 1.214 RESID 357 (I): -1.962 -0.331 -0.505 -0.071 -3.613 0.659 RESID 358 (I): -1.448 -0.122 0.177 0.556 0.634 0.587 RESID 359 (F): -0.420 0.775 -1.727 -4.132 2.202 0.126 RESID 360 (R): 1.782 -0.412 0.491 1.992 -2.530 -0.326 RESID 361 (D): -3.776 0.107 -0.494 0.532 0.545 -0.235 RESID 362 (S): -0.265 -0.211 0.423 -0.070 -0.491 0.299 RESID 363 (K): 3.877 0.052 0.852 0.429 -0.660 0.163 RESID 364 (F): 3.542 -0.307 1.161 2.227 1.224 0.862 RESID 365 (A): -2.855 -0.170 -1.175 0.415 0.281 -0.044 RESID 366 (A): -2.308 0.120 1.639 0.104 -0.235 0.033 RESID 367 (K): -1.615 -0.026 0.359 -0.268 -0.342 -0.439 RESID 368 (M): -0.285 0.030 -0.064 0.355 0.842 -0.092 RESID 369 (L): -2.070 -0.212 0.693 0.619 0.409 0.390 RESID 370 (M): -1.134 -0.021 0.239 0.571 0.709 -0.840 RESID 371 (I): 1.368 -0.134 -0.063 1.255 0.889 -0.197 RESID 372 (L): -2.629 -0.365 1.960 0.028 -1.007 0.077 RESID 373 (N): 1.415 -0.318 0.415 0.984 -0.732 -0.897 RESID 374 (G): 5.197 ----- 0.628 0.753 ----- 0.290 RESID 375 (S): 0.664 -0.322 -2.036 2.032 -0.964 -0.580 RESID 376 (Q): -1.425 -0.324 0.426 -0.227 -2.469 0.052 RESID 377 (F): 0.264 -0.245 0.510 -2.564 -0.391 -0.092 RESID 378 (Q): 1.156 -0.245 0.789 -0.130 -0.936 0.384 RESID 379 (G): 0.076 ----- -0.110 0.279 ----- 0.471 RESID 380 (K): 0.421 -0.009 -0.434 0.207 0.487 -0.170 RESID 381 (V): 0.250 -0.282 0.774 1.446 -0.298 -0.300 RESID 382 (I): -0.118 -0.350 -1.278 -0.232 3.953 0.594 RESID 383 (R): -7.191 -0.080 -1.469 -1.291 -0.460 -0.070 RESID 384 (S): -2.278 0.806 1.838 -2.981 0.771 -0.792 RESID 385 (G): -0.664 ----- -0.969 0.116 ----- 0.028 RESID 386 (T): -0.255 -0.133 -0.235 0.294 0.269 1.219 RESID 387 (I): -0.778 0.159 0.172 1.514 1.109 0.880 RESID 388 (N): -0.950 -0.130 1.043 -0.279 -0.342 -0.341 RESID 389 (D): 1.925 0.020 -0.282 0.769 -0.028 -0.718 RESID 390 (M): 3.807 0.148 -0.337 -0.766 -0.389 0.445 RESID 391 (K): 0.132 -0.754 -1.521 0.793 0.582 -0.457 RESID 392 (R): -1.156 -0.194 -0.393 1.238 0.694 0.044 RESID 393 (Y): -0.231 -0.216 -0.763 1.580 1.506 0.015 RESID 394 (Y): -0.938 -0.082 0.444 1.282 0.869 -1.135 RESID 395 (N): -0.715 0.362 -0.355 -1.076 0.429 0.296 RESID 396 (N): 0.320 0.003 -1.066 -0.818 -0.024 -0.087 RESID 397 (Q): 0.201 -0.320 -0.833 -1.176 -0.087 -0.155 RESID 398 (Q): -0.572 -0.064 -0.701 -1.502 -0.534 -0.451 DATA CS_STAT_INFO N RMS: 2.516 ppm Count: 104 Average Difference: 0.452 +/- 2.487 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 110 Average Difference: 0.006 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 104 Average Difference: 0.087 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.320 ppm Count: 106 Average Difference: -0.007 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 102 Average Difference: -0.157 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 104 Average Difference: -0.031 +/- 0.525 ppm