REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2epb_1_A DATA FIRST_RESID 364 DATA SEQUENCE GSSGSSGNPD YVEVDRILEV AHTKDAETGE EVTHYLVKWC SLPYEESTWE DATA SEQUENCE LEEDVDPAKV KEFESLQV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 364 G HA2 0.000 nan 3.960 nan 0.000 0.244 364 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 364 G C 0.000 174.894 174.900 -0.010 0.000 0.946 364 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 365 S N 1.122 116.813 115.700 -0.015 0.000 2.564 365 S HA 0.184 4.645 4.470 -0.014 0.000 0.278 365 S C 1.074 175.667 174.600 -0.012 0.000 1.333 365 S CA -0.598 57.593 58.200 -0.015 0.000 1.048 365 S CB 1.225 64.412 63.200 -0.022 0.000 0.900 365 S HN -0.218 8.081 8.310 -0.018 0.000 0.505 366 S N 3.024 118.718 115.700 -0.010 0.000 2.359 366 S HA -0.108 4.358 4.470 -0.007 0.000 0.224 366 S C 0.584 175.180 174.600 -0.008 0.000 1.035 366 S CA 1.602 59.797 58.200 -0.008 0.000 1.018 366 S CB 0.155 63.351 63.200 -0.007 0.000 0.876 366 S HN 0.318 8.622 8.310 -0.010 0.000 0.448 367 G N 0.378 109.172 108.800 -0.010 0.000 3.112 367 G HA2 -0.102 3.852 3.960 -0.010 0.000 0.234 367 G HA3 -0.102 3.854 3.960 -0.007 0.000 0.234 367 G C -1.744 173.150 174.900 -0.010 0.000 3.847 367 G CA -0.357 44.738 45.100 -0.009 0.000 0.449 367 G HN -0.343 7.941 8.290 -0.011 0.000 0.332 368 S N 2.644 118.336 115.700 -0.013 0.000 2.519 368 S HA 0.243 4.707 4.470 -0.010 0.000 0.309 368 S C 0.031 174.623 174.600 -0.014 0.000 1.100 368 S CA -1.005 57.188 58.200 -0.013 0.000 1.059 368 S CB 1.782 64.972 63.200 -0.016 0.000 1.008 368 S HN 0.045 8.345 8.310 -0.016 0.000 0.478 369 S N 6.544 122.238 115.700 -0.009 0.000 2.558 369 S HA -0.191 4.276 4.470 -0.005 0.000 0.297 369 S C 0.557 175.151 174.600 -0.009 0.000 1.283 369 S CA 1.149 59.345 58.200 -0.006 0.000 1.044 369 S CB 0.544 63.742 63.200 -0.003 0.000 0.789 369 S HN 0.274 8.579 8.310 -0.008 0.000 0.500 370 G N 4.787 113.584 108.800 -0.004 0.000 3.391 370 G HA2 -0.196 3.775 3.960 0.017 0.000 0.675 370 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.675 370 G C -1.319 173.560 174.900 -0.034 0.000 0.899 370 G CA -0.530 44.568 45.100 -0.003 0.000 0.755 370 G HN 0.200 8.491 8.290 0.001 0.000 0.475 371 N N 2.776 121.451 118.700 -0.041 0.000 2.395 371 N HA -0.049 4.653 4.740 -0.064 0.000 0.246 371 N C -0.353 175.049 175.510 -0.180 0.000 1.246 371 N CA -0.783 52.213 53.050 -0.090 0.000 0.879 371 N CB 0.161 38.602 38.487 -0.077 0.000 1.098 371 N HN -0.050 8.329 8.380 -0.002 0.000 0.444 372 P HA 0.015 4.343 4.420 -0.152 0.000 0.230 372 P C -1.687 175.455 177.300 -0.263 0.000 1.158 372 P CA 0.606 63.606 63.100 -0.167 0.000 0.769 372 P CB 0.533 32.175 31.700 -0.097 0.000 0.807 373 D N -5.081 115.102 120.400 -0.362 0.000 2.728 373 D HA -0.059 4.148 4.640 -0.721 0.000 0.249 373 D C -2.300 173.719 176.300 -0.470 0.000 1.225 373 D CA -0.903 52.811 54.000 -0.476 0.000 0.748 373 D CB 0.644 41.330 40.800 -0.190 0.000 1.326 373 D HN -0.606 7.513 8.370 -0.303 0.069 0.426 374 Y N -0.486 119.754 120.300 -0.100 0.000 2.434 374 Y HA 0.180 4.697 4.550 -0.055 0.000 0.341 374 Y C -0.290 175.615 175.900 0.008 0.000 0.965 374 Y CA -0.624 57.421 58.100 -0.092 0.000 1.205 374 Y CB 0.708 39.049 38.460 -0.198 0.000 1.121 374 Y HN -0.049 7.915 8.280 -0.527 0.000 0.507 375 V N 2.239 122.255 119.914 0.170 0.000 3.350 375 V HA -0.022 4.258 4.120 0.267 0.000 0.354 375 V C 0.362 176.567 176.094 0.186 0.000 1.257 375 V CA -0.540 61.873 62.300 0.188 0.000 1.323 375 V CB -0.106 31.782 31.823 0.109 0.000 1.201 375 V HN 0.192 8.459 8.190 0.128 0.000 0.447 376 E N 2.013 122.337 120.200 0.207 0.000 1.892 376 E HA 0.041 4.457 4.350 0.111 0.000 0.271 376 E C -1.474 175.257 176.600 0.219 0.000 1.146 376 E CA -0.974 55.517 56.400 0.153 0.000 1.096 376 E CB -0.950 28.798 29.700 0.081 0.000 1.155 376 E HN -0.074 8.306 8.360 0.226 0.116 0.458 377 V N 5.220 125.242 119.914 0.180 0.000 2.530 377 V HA -0.185 4.067 4.120 0.220 0.000 0.282 377 V C -0.935 175.193 176.094 0.058 0.000 1.048 377 V CA 0.571 62.946 62.300 0.126 0.000 0.997 377 V CB 0.531 32.362 31.823 0.013 0.000 0.987 377 V HN -0.449 7.787 8.190 0.137 0.036 0.477 378 D N 6.695 127.121 120.400 0.043 0.000 2.202 378 D HA 0.007 4.661 4.640 0.024 0.000 0.214 378 D C -0.084 176.208 176.300 -0.014 0.000 0.967 378 D CA 2.028 56.038 54.000 0.017 0.000 0.871 378 D CB 1.768 42.581 40.800 0.021 0.000 1.020 378 D HN 0.742 9.030 8.370 0.060 0.117 0.474 379 R N -4.416 116.050 120.500 -0.057 0.000 2.855 379 R HA 0.195 4.502 4.340 -0.054 0.000 0.274 379 R C -2.657 173.540 176.300 -0.171 0.000 0.997 379 R CA -1.016 55.040 56.100 -0.073 0.000 0.856 379 R CB 1.692 31.977 30.300 -0.025 0.000 1.378 379 R HN -0.031 8.073 8.270 -0.083 0.116 0.462 380 I N 0.064 120.509 120.570 -0.209 0.000 2.328 380 I HA 0.312 4.389 4.170 -0.409 -0.152 0.287 380 I C 0.242 176.065 176.117 -0.491 0.000 1.012 380 I CA -0.818 60.230 61.300 -0.421 0.000 1.195 380 I CB -0.053 37.593 38.000 -0.590 0.000 1.350 380 I HN 0.220 8.359 8.210 -0.118 0.000 0.464 381 L N 7.387 128.353 121.223 -0.428 0.000 1.948 381 L HA -0.237 3.991 4.340 -0.186 0.000 0.212 381 L C 0.343 177.001 176.870 -0.354 0.000 1.074 381 L CA 2.775 57.423 54.840 -0.321 0.000 0.753 381 L CB 0.565 42.435 42.059 -0.315 0.000 0.888 381 L HN 0.071 8.033 8.230 -0.447 0.000 0.432 382 E N -6.196 113.721 120.200 -0.472 0.000 2.413 382 E HA 0.060 4.285 4.350 -0.208 0.000 0.277 382 E C -2.527 173.898 176.600 -0.292 0.000 0.958 382 E CA -1.033 55.201 56.400 -0.277 0.000 0.779 382 E CB 3.174 32.862 29.700 -0.021 0.000 1.278 382 E HN -0.591 7.390 8.360 -0.632 0.000 0.456 383 V N 2.236 122.111 119.914 -0.064 0.000 2.628 383 V HA 0.378 4.477 4.120 -0.185 -0.089 0.306 383 V C -2.161 173.945 176.094 0.019 0.000 1.045 383 V CA -2.113 60.105 62.300 -0.136 0.000 0.905 383 V CB 2.320 33.947 31.823 -0.327 0.000 0.997 383 V HN 0.386 8.621 8.190 0.075 0.000 0.436 384 A N 7.887 130.684 122.820 -0.038 0.000 2.386 384 A HA 0.516 4.859 4.320 0.038 0.000 0.311 384 A C -2.337 175.098 177.584 -0.247 0.000 1.068 384 A CA -1.201 50.807 52.037 -0.049 0.000 0.743 384 A CB 3.383 22.337 19.000 -0.076 0.000 1.258 384 A HN 0.683 8.786 8.150 -0.078 0.000 0.429 385 H N 2.596 121.653 119.070 -0.021 0.000 2.581 385 H HA 0.267 4.799 4.556 -0.040 0.000 0.308 385 H C -0.499 174.826 175.328 -0.004 0.000 1.040 385 H CA -0.619 55.415 56.048 -0.023 0.000 1.231 385 H CB 0.507 30.255 29.762 -0.022 0.000 1.396 385 H HN 0.306 8.685 8.280 0.165 0.000 0.467 386 T N 6.362 120.973 114.554 0.095 0.000 2.918 386 T HA 0.230 4.615 4.350 0.058 0.000 0.286 386 T C -1.428 173.305 174.700 0.054 0.000 1.026 386 T CA -0.828 61.320 62.100 0.080 0.000 1.031 386 T CB 1.834 70.786 68.868 0.141 0.000 1.046 386 T HN 0.626 8.898 8.240 0.054 0.000 0.479 387 K N 4.182 124.606 120.400 0.039 0.000 2.483 387 K HA 0.133 4.468 4.320 0.024 0.000 0.256 387 K C -1.003 175.610 176.600 0.022 0.000 0.961 387 K CA -1.603 54.699 56.287 0.026 0.000 0.873 387 K CB 1.195 33.707 32.500 0.020 0.000 1.107 387 K HN 0.289 8.559 8.250 0.033 0.000 0.432 388 D N 6.235 126.647 120.400 0.021 0.000 2.525 388 D HA -0.189 4.467 4.640 0.026 0.000 0.235 388 D C -1.114 175.193 176.300 0.013 0.000 1.137 388 D CA 1.352 55.364 54.000 0.020 0.000 0.868 388 D CB 1.439 42.250 40.800 0.018 0.000 1.180 388 D HN -0.032 8.348 8.370 0.018 0.000 0.465 389 A N 3.445 126.271 122.820 0.010 0.000 3.181 389 A HA 0.213 4.536 4.320 0.006 0.000 0.293 389 A C -1.070 176.518 177.584 0.006 0.000 1.346 389 A CA 0.432 52.472 52.037 0.006 0.000 1.018 389 A CB -0.292 18.710 19.000 0.003 0.000 1.093 389 A HN 0.481 8.638 8.150 0.012 0.000 0.629 390 E N -1.358 118.847 120.200 0.007 0.000 2.713 390 E HA -0.070 4.283 4.350 0.005 0.000 0.201 390 E C 0.399 177.003 176.600 0.006 0.000 0.935 390 E CA 0.756 57.160 56.400 0.007 0.000 1.273 390 E CB 0.818 30.523 29.700 0.008 0.000 1.221 390 E HN -0.002 8.320 8.360 0.009 0.043 0.547 391 T N -3.637 110.921 114.554 0.007 0.000 3.056 391 T HA 0.194 4.548 4.350 0.005 0.000 0.243 391 T C 0.768 175.472 174.700 0.006 0.000 0.995 391 T CA 0.340 62.443 62.100 0.006 0.000 1.091 391 T CB 1.309 70.181 68.868 0.006 0.000 0.990 391 T HN -0.324 7.921 8.240 0.008 0.000 0.464 392 G N 1.902 110.706 108.800 0.007 0.000 2.189 392 G HA2 -0.204 3.760 3.960 0.007 0.000 0.113 392 G HA3 -0.204 3.760 3.960 0.005 0.000 0.113 392 G C -1.394 173.511 174.900 0.007 0.000 1.038 392 G CA -0.383 44.721 45.100 0.006 0.000 0.704 392 G HN -0.282 8.013 8.290 0.008 0.000 0.490 393 E N 0.458 120.663 120.200 0.008 0.000 2.191 393 E HA 0.172 4.528 4.350 0.009 0.000 0.278 393 E C -0.993 175.612 176.600 0.008 0.000 0.972 393 E CA -1.079 55.326 56.400 0.008 0.000 0.804 393 E CB 1.615 31.319 29.700 0.006 0.000 1.110 393 E HN -0.261 8.103 8.360 0.008 0.000 0.394 394 E N 3.999 124.207 120.200 0.013 0.000 2.351 394 E HA -0.121 4.242 4.350 0.023 0.000 0.266 394 E C -0.451 176.150 176.600 0.002 0.000 1.031 394 E CA 0.450 56.862 56.400 0.021 0.000 0.911 394 E CB -0.310 29.412 29.700 0.038 0.000 0.986 394 E HN 0.370 8.739 8.360 0.014 0.000 0.446 395 V N 8.614 128.515 119.914 -0.021 0.000 2.293 395 V HA 0.230 4.281 4.120 -0.114 0.000 0.275 395 V C -0.921 175.057 176.094 -0.192 0.000 1.021 395 V CA -1.220 61.009 62.300 -0.118 0.000 0.815 395 V CB 0.859 32.603 31.823 -0.132 0.000 1.025 395 V HN 0.864 8.965 8.190 0.002 0.090 0.448 396 T N 9.821 124.269 114.554 -0.176 0.000 2.749 396 T HA 0.189 4.481 4.350 -0.269 -0.104 0.295 396 T C -1.049 173.459 174.700 -0.319 0.000 0.936 396 T CA 0.733 62.686 62.100 -0.245 0.000 1.060 396 T CB 0.521 69.305 68.868 -0.140 0.000 0.904 396 T HN 0.534 8.710 8.240 -0.106 0.000 0.500 397 H N 8.243 127.197 119.070 -0.193 0.000 2.463 397 H HA 0.184 4.782 4.556 0.071 0.000 0.332 397 H C -1.501 173.745 175.328 -0.137 0.000 1.127 397 H CA -0.377 55.651 56.048 -0.033 0.000 1.238 397 H CB 2.652 32.439 29.762 0.041 0.000 1.478 397 H HN 0.979 9.141 8.280 -0.197 0.000 0.499 398 Y N 1.300 121.708 120.300 0.181 0.000 2.326 398 Y HA 0.023 4.555 4.550 -0.031 0.000 0.331 398 Y C -1.228 174.554 175.900 -0.195 0.000 0.962 398 Y CA -0.860 57.225 58.100 -0.025 0.000 1.167 398 Y CB 1.884 40.279 38.460 -0.110 0.000 1.148 398 Y HN 0.084 8.597 8.280 0.388 0.000 0.463 399 L N 5.456 126.409 121.223 -0.450 0.000 2.600 399 L HA 0.089 3.896 4.340 -1.111 -0.134 0.278 399 L C -1.442 175.003 176.870 -0.708 0.000 1.139 399 L CA -0.456 53.739 54.840 -1.075 0.000 0.933 399 L CB -0.083 40.785 42.059 -1.985 0.000 1.266 399 L HN 0.113 8.075 8.230 -0.446 0.000 0.471 400 V N 7.476 126.994 119.914 -0.660 0.000 2.508 400 V HA -0.179 3.623 4.120 -0.530 0.000 0.281 400 V C -0.585 175.016 176.094 -0.822 0.000 1.041 400 V CA 0.924 62.791 62.300 -0.722 0.000 1.016 400 V CB 0.555 31.809 31.823 -0.949 0.000 0.984 400 V HN -0.162 7.655 8.190 -0.621 0.000 0.478 401 K N 10.305 130.387 120.400 -0.530 0.000 2.300 401 K HA 0.259 4.375 4.320 -0.339 0.000 0.264 401 K C -1.709 174.799 176.600 -0.153 0.000 1.083 401 K CA -2.051 54.040 56.287 -0.326 0.000 0.958 401 K CB 0.060 32.450 32.500 -0.183 0.000 1.318 401 K HN 0.844 8.838 8.250 -0.426 0.000 0.448 402 W N 3.517 124.745 121.300 -0.121 0.000 2.351 402 W HA 0.516 5.209 4.660 -0.095 -0.090 0.320 402 W C 0.264 176.676 176.519 -0.178 0.000 0.947 402 W CA -4.304 52.973 57.345 -0.114 0.000 1.565 402 W CB -1.929 27.488 29.460 -0.072 0.000 1.409 402 W HN 0.162 8.219 8.180 -0.206 0.000 0.399 403 C N 5.232 124.560 119.300 0.046 0.000 2.375 403 C HA -0.572 3.708 4.460 -0.301 0.000 0.274 403 C C 0.699 175.598 174.990 -0.151 0.000 1.190 403 C CA 3.705 62.646 59.018 -0.128 0.000 1.775 403 C CB -0.535 27.155 27.740 -0.083 0.000 2.067 403 C HN 0.464 8.722 8.230 0.047 0.000 0.463 404 S N -1.456 114.180 115.700 -0.107 0.000 2.422 404 S HA -0.269 4.098 4.470 -0.172 0.000 0.241 404 S C 0.135 174.562 174.600 -0.288 0.000 1.076 404 S CA 2.308 60.394 58.200 -0.192 0.000 1.066 404 S CB -0.305 62.775 63.200 -0.200 0.000 0.890 404 S HN -0.174 8.110 8.310 -0.039 0.002 0.465 405 L N 1.344 122.366 121.223 -0.335 0.000 2.375 405 L HA 0.399 4.521 4.340 -0.364 0.000 0.268 405 L C -2.160 174.562 176.870 -0.246 0.000 1.058 405 L CA -2.995 51.617 54.840 -0.381 0.000 0.803 405 L CB 0.517 42.158 42.059 -0.696 0.000 1.212 405 L HN -0.137 7.795 8.230 -0.266 0.138 0.451 406 P HA 0.137 4.484 4.420 -0.121 0.000 0.271 406 P C 0.542 177.835 177.300 -0.011 0.000 1.220 406 P CA -0.460 62.585 63.100 -0.091 0.000 0.768 406 P CB 0.766 32.447 31.700 -0.031 0.000 0.848 407 Y N 6.195 126.531 120.300 0.060 0.000 2.040 407 Y HA -0.600 4.012 4.550 0.104 0.000 0.275 407 Y C 2.228 178.178 175.900 0.084 0.000 1.171 407 Y CA 4.580 62.727 58.100 0.077 0.000 1.123 407 Y CB -0.551 37.938 38.460 0.048 0.000 0.963 407 Y HN 0.359 8.616 8.280 -0.038 0.000 0.493 408 E N -2.375 117.965 120.200 0.232 0.000 2.279 408 E HA -0.378 4.061 4.350 0.148 0.000 0.205 408 E C 0.550 177.238 176.600 0.146 0.000 1.028 408 E CA 2.114 58.606 56.400 0.153 0.000 0.830 408 E CB -0.642 29.121 29.700 0.105 0.000 0.736 408 E HN 0.339 8.843 8.360 0.241 0.000 0.478 409 E N -1.952 118.337 120.200 0.149 0.000 2.304 409 E HA 0.136 4.574 4.350 0.146 0.000 0.212 409 E C -0.840 175.918 176.600 0.264 0.000 1.185 409 E CA -1.211 55.287 56.400 0.163 0.000 1.326 409 E CB -0.812 28.948 29.700 0.100 0.000 1.283 409 E HN -0.253 8.015 8.360 0.136 0.174 0.440 410 S N 0.329 116.176 115.700 0.245 0.000 2.465 410 S HA -0.029 4.593 4.470 0.252 0.000 0.280 410 S C -0.035 174.705 174.600 0.235 0.000 1.232 410 S CA 0.651 58.987 58.200 0.226 0.000 1.066 410 S CB 0.259 63.568 63.200 0.182 0.000 0.929 410 S HN -0.240 8.094 8.310 0.216 0.106 0.494 411 T N 4.468 119.132 114.554 0.184 0.000 2.910 411 T HA 0.202 4.802 4.350 0.417 0.000 0.287 411 T C -1.986 172.762 174.700 0.081 0.000 1.050 411 T CA -1.607 60.648 62.100 0.260 0.000 1.011 411 T CB 1.783 70.819 68.868 0.280 0.000 1.195 411 T HN -0.131 8.185 8.240 0.128 0.000 0.540 412 W N 1.718 122.975 121.300 -0.072 0.000 2.443 412 W HA 0.280 4.972 4.660 -0.120 -0.104 0.303 412 W C -1.000 175.520 176.519 0.002 0.000 0.991 412 W CA -2.025 55.271 57.345 -0.081 0.000 1.522 412 W CB 0.549 29.944 29.460 -0.110 0.000 1.315 412 W HN 0.169 8.616 8.180 0.445 0.000 0.419 413 E N 1.677 121.940 120.200 0.104 0.000 2.360 413 E HA 0.054 4.501 4.350 0.161 0.000 0.269 413 E C -0.054 176.665 176.600 0.198 0.000 1.022 413 E CA -0.450 56.021 56.400 0.118 0.000 0.887 413 E CB 1.106 30.800 29.700 -0.010 0.000 0.990 413 E HN -0.112 8.202 8.360 -0.077 0.000 0.426 414 L N 3.935 125.281 121.223 0.204 0.000 2.529 414 L HA -0.338 4.080 4.340 0.130 0.000 0.287 414 L C 1.661 178.604 176.870 0.121 0.000 1.241 414 L CA 1.104 56.026 54.840 0.136 0.000 0.857 414 L CB 0.203 42.295 42.059 0.055 0.000 1.113 414 L HN 0.325 8.670 8.230 0.192 0.000 0.504 415 E N 4.641 124.951 120.200 0.184 0.000 2.169 415 E HA -0.530 3.867 4.350 0.079 0.000 0.202 415 E C 0.364 176.959 176.600 -0.008 0.000 1.016 415 E CA 3.228 59.710 56.400 0.137 0.000 0.817 415 E CB 0.189 30.028 29.700 0.233 0.000 0.736 415 E HN -0.143 8.317 8.360 0.166 0.000 0.462 416 E N -2.825 117.385 120.200 0.015 0.000 2.012 416 E HA -0.310 4.035 4.350 -0.009 0.000 0.197 416 E C 1.243 177.838 176.600 -0.007 0.000 1.007 416 E CA 2.733 59.133 56.400 0.000 0.000 0.816 416 E CB 0.025 29.731 29.700 0.011 0.000 0.762 416 E HN 0.290 8.649 8.360 0.031 0.020 0.451 417 D N -2.077 118.330 120.400 0.012 0.000 2.133 417 D HA -0.199 4.450 4.640 0.016 0.000 0.195 417 D C 0.777 177.067 176.300 -0.016 0.000 0.997 417 D CA 2.353 56.361 54.000 0.014 0.000 0.840 417 D CB 0.004 40.828 40.800 0.041 0.000 0.947 417 D HN -0.482 7.905 8.370 0.027 0.000 0.452 418 V N 1.072 120.958 119.914 -0.047 0.000 2.421 418 V HA -0.247 3.817 4.120 -0.094 0.000 0.271 418 V C -0.550 175.466 176.094 -0.130 0.000 1.031 418 V CA 0.547 62.781 62.300 -0.109 0.000 1.032 418 V CB -0.261 31.457 31.823 -0.174 0.000 1.009 418 V HN -0.550 7.614 8.190 -0.026 0.011 0.477 419 D N 8.486 128.830 120.400 -0.094 0.000 2.563 419 D HA -0.154 4.449 4.640 -0.061 0.000 0.229 419 D C 0.150 176.379 176.300 -0.118 0.000 1.159 419 D CA 1.139 55.091 54.000 -0.080 0.000 0.869 419 D CB 0.710 41.480 40.800 -0.051 0.000 1.203 419 D HN -0.143 8.183 8.370 -0.073 0.000 0.478 420 P HA -0.188 4.147 4.420 -0.142 0.000 0.216 420 P C 0.679 177.934 177.300 -0.075 0.000 1.153 420 P CA 2.026 65.068 63.100 -0.097 0.000 0.844 420 P CB 0.540 32.205 31.700 -0.057 0.000 0.787 421 A N -0.707 122.083 122.820 -0.050 0.000 1.873 421 A HA -0.346 3.961 4.320 -0.022 0.000 0.218 421 A C 2.100 179.667 177.584 -0.030 0.000 1.193 421 A CA 3.344 55.363 52.037 -0.031 0.000 0.629 421 A CB -0.938 18.049 19.000 -0.021 0.000 0.826 421 A HN 0.274 8.396 8.150 -0.046 0.000 0.447 422 K N -3.358 117.014 120.400 -0.046 0.000 2.152 422 K HA -0.274 4.037 4.320 -0.014 0.000 0.206 422 K C 2.193 178.779 176.600 -0.024 0.000 1.048 422 K CA 3.059 59.322 56.287 -0.040 0.000 0.933 422 K CB -0.939 31.516 32.500 -0.074 0.000 0.721 422 K HN 0.244 8.461 8.250 -0.056 0.000 0.447 423 V N -0.273 119.594 119.914 -0.079 0.000 2.343 423 V HA -0.510 3.604 4.120 -0.010 0.000 0.247 423 V C 1.729 177.865 176.094 0.070 0.000 1.051 423 V CA 4.457 66.727 62.300 -0.049 0.000 1.036 423 V CB -0.194 31.504 31.823 -0.207 0.000 0.654 423 V HN -0.625 7.364 8.190 -0.117 0.132 0.451 424 K N -0.035 120.378 120.400 0.022 0.000 2.032 424 K HA -0.300 4.035 4.320 0.024 0.000 0.209 424 K C 2.558 179.178 176.600 0.033 0.000 1.048 424 K CA 3.180 59.481 56.287 0.023 0.000 0.927 424 K CB -0.739 31.764 32.500 0.005 0.000 0.712 424 K HN -0.578 7.580 8.250 -0.010 0.086 0.441 425 E N -0.543 119.685 120.200 0.046 0.000 2.038 425 E HA -0.384 3.983 4.350 0.028 0.000 0.195 425 E C 2.365 179.021 176.600 0.092 0.000 1.000 425 E CA 2.965 59.398 56.400 0.054 0.000 0.803 425 E CB -0.083 29.649 29.700 0.054 0.000 0.750 425 E HN -0.736 7.646 8.360 0.037 0.000 0.448 426 F N 0.707 120.653 119.950 -0.006 0.000 2.095 426 F HA -0.431 4.099 4.527 0.006 0.000 0.298 426 F C 1.463 177.280 175.800 0.027 0.000 1.104 426 F CA 2.786 60.793 58.000 0.011 0.000 1.232 426 F CB -0.083 38.931 39.000 0.024 0.000 0.987 426 F HN -0.625 7.823 8.300 0.247 0.000 0.475 427 E N -1.213 118.847 120.200 -0.233 0.000 2.038 427 E HA -0.455 3.552 4.350 -0.573 0.000 0.195 427 E C 1.797 178.262 176.600 -0.226 0.000 1.000 427 E CA 2.616 58.826 56.400 -0.316 0.000 0.803 427 E CB -0.271 29.373 29.700 -0.093 0.000 0.750 427 E HN -0.500 7.881 8.360 0.035 0.000 0.448 428 S N -1.788 113.846 115.700 -0.111 0.000 2.393 428 S HA -0.315 4.117 4.470 -0.063 0.000 0.234 428 S C 1.706 176.252 174.600 -0.090 0.000 1.064 428 S CA 2.968 61.124 58.200 -0.073 0.000 1.088 428 S CB -0.041 63.139 63.200 -0.033 0.000 0.939 428 S HN -0.304 7.965 8.310 -0.069 0.000 0.448 429 L N -1.248 119.909 121.223 -0.110 0.000 1.970 429 L HA -0.276 4.034 4.340 -0.049 0.000 0.212 429 L C 0.151 176.947 176.870 -0.123 0.000 1.071 429 L CA 2.602 57.387 54.840 -0.092 0.000 0.751 429 L CB 0.204 42.228 42.059 -0.059 0.000 0.889 429 L HN -0.865 7.291 8.230 -0.113 0.006 0.432 430 Q N -2.121 117.541 119.800 -0.230 0.000 2.294 430 Q HA -0.018 4.252 4.340 -0.116 0.000 0.257 430 Q C -0.369 175.544 176.000 -0.144 0.000 0.955 430 Q CA -1.084 54.605 55.803 -0.190 0.000 0.936 430 Q CB 0.069 28.642 28.738 -0.275 0.000 1.188 430 Q HN -0.767 7.279 8.270 -0.373 0.000 0.420 431 V N 0.000 119.863 119.914 -0.084 0.000 0.000 431 V HA 0.000 4.085 4.120 -0.058 0.000 0.000 431 V CA 0.000 62.264 62.300 -0.060 0.000 0.000 431 V CB 0.000 31.800 31.823 -0.038 0.000 0.000 431 V HN 0.000 8.149 8.190 -0.069 0.000 0.000