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 2k4d_1_A DATA FIRST_RESID 355 DATA SEQUENCE GSLQDHIKVT QEQYELYCEM GSTFQLCKIC AENDKDVKIE PCGHLMCTSC DATA SEQUENCE LTSWQESEGQ GCPFCRCEIK GTEPIVVDPF DPR 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 355 G HA2 0.000 nan 3.960 nan 0.000 0.244 355 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 355 G C 0.000 174.909 174.900 0.015 0.000 0.946 355 G CA 0.000 45.106 45.100 0.011 0.000 0.502 356 S N 0.874 116.583 115.700 0.015 0.000 2.515 356 S HA -0.063 4.417 4.470 0.017 0.000 0.231 356 S C 0.557 175.172 174.600 0.025 0.000 0.987 356 S CA 1.413 59.623 58.200 0.018 0.000 0.936 356 S CB 0.077 63.286 63.200 0.015 0.000 0.766 356 S HN 0.166 8.484 8.310 0.013 0.000 0.528 357 L N -0.144 121.096 121.223 0.029 0.000 2.313 357 L HA -0.003 4.360 4.340 0.038 0.000 0.214 357 L C 0.611 177.510 176.870 0.049 0.000 1.119 357 L CA 0.139 55.003 54.840 0.040 0.000 0.809 357 L CB -0.489 41.596 42.059 0.044 0.000 0.933 357 L HN -0.427 7.769 8.230 0.026 0.050 0.449 358 Q N -0.365 119.461 119.800 0.044 0.000 2.431 358 Q HA -0.145 4.234 4.340 0.064 0.000 0.234 358 Q C -0.576 175.457 176.000 0.055 0.000 1.203 358 Q CA 0.070 55.904 55.803 0.052 0.000 0.902 358 Q CB -0.705 28.058 28.738 0.042 0.000 1.455 358 Q HN -0.662 7.600 8.270 0.036 0.030 0.515 359 D N 2.536 122.972 120.400 0.060 0.000 2.304 359 D HA -0.014 4.666 4.640 0.067 0.000 0.247 359 D C 0.219 176.589 176.300 0.116 0.000 1.089 359 D CA -0.698 53.342 54.000 0.067 0.000 0.910 359 D CB 1.733 42.556 40.800 0.037 0.000 1.199 359 D HN -0.323 8.081 8.370 0.056 0.000 0.426 360 H N 4.966 124.037 119.070 0.000 0.000 3.216 360 H HA 0.173 4.731 4.556 0.003 0.000 0.263 360 H C -0.733 174.592 175.328 -0.005 0.000 1.601 360 H CA -0.286 55.762 56.048 -0.000 0.000 1.509 360 H CB -1.062 28.700 29.762 0.000 0.000 1.759 360 H HN 0.164 8.549 8.280 0.175 0.000 0.533 361 I N -1.124 119.447 120.570 0.001 0.000 3.466 361 I HA 0.421 4.484 4.170 -0.178 0.000 0.311 361 I C -2.076 174.022 176.117 -0.032 0.000 1.155 361 I CA -1.478 59.773 61.300 -0.083 0.000 0.959 361 I CB 3.173 41.135 38.000 -0.063 0.000 1.332 361 I HN 0.178 8.395 8.210 0.091 0.047 0.483 362 K N 0.669 121.043 120.400 -0.044 0.000 2.502 362 K HA 0.240 4.573 4.320 0.021 0.000 0.257 362 K C -0.644 175.948 176.600 -0.013 0.000 0.938 362 K CA -0.919 55.363 56.287 -0.009 0.000 0.819 362 K CB 3.054 35.547 32.500 -0.011 0.000 1.333 362 K HN -0.067 8.142 8.250 -0.067 0.000 0.434 363 V N 3.250 123.174 119.914 0.016 0.000 2.055 363 V HA 0.160 4.276 4.120 -0.007 0.000 0.248 363 V C -0.401 175.703 176.094 0.017 0.000 1.476 363 V CA 0.492 62.805 62.300 0.021 0.000 1.417 363 V CB -1.069 30.799 31.823 0.076 0.000 1.465 363 V HN 0.406 8.618 8.190 0.036 0.000 0.502 364 T N 5.992 120.545 114.554 -0.002 0.000 2.614 364 T HA -0.330 4.022 4.350 0.003 0.000 0.263 364 T C 0.680 175.383 174.700 0.006 0.000 1.055 364 T CA 2.992 65.091 62.100 -0.002 0.000 1.162 364 T CB 0.096 68.955 68.868 -0.015 0.000 0.863 364 T HN 0.030 8.205 8.240 -0.016 0.056 0.414 365 Q N -0.038 119.764 119.800 0.003 0.000 2.263 365 Q HA -0.000 4.348 4.340 0.014 0.000 0.196 365 Q C -0.991 175.025 176.000 0.027 0.000 0.965 365 Q CA 1.132 56.941 55.803 0.011 0.000 0.851 365 Q CB 1.146 29.887 28.738 0.004 0.000 0.948 365 Q HN 0.113 8.379 8.270 -0.006 0.000 0.516 366 E N -3.886 116.328 120.200 0.022 0.000 2.935 366 E HA -0.062 4.330 4.350 0.069 0.000 0.321 366 E C -1.662 174.938 176.600 -0.000 0.000 1.070 366 E CA 0.300 56.728 56.400 0.047 0.000 0.882 366 E CB 0.487 30.236 29.700 0.082 0.000 1.224 366 E HN -0.731 7.630 8.360 0.002 0.000 0.445 367 Q N 4.412 124.185 119.800 -0.046 0.000 2.396 367 Q HA 0.069 4.316 4.340 -0.154 0.000 0.220 367 Q C -0.545 175.294 176.000 -0.270 0.000 0.900 367 Q CA 0.621 56.290 55.803 -0.224 0.000 0.925 367 Q CB 0.865 29.358 28.738 -0.410 0.000 1.065 367 Q HN 0.367 8.654 8.270 0.028 0.000 0.535 368 Y N -1.901 118.442 120.300 0.073 0.000 2.571 368 Y HA 0.071 4.680 4.550 0.098 0.000 0.275 368 Y C -0.016 176.029 175.900 0.242 0.000 1.179 368 Y CA -0.138 58.032 58.100 0.117 0.000 1.242 368 Y CB -0.047 38.464 38.460 0.085 0.000 1.126 368 Y HN -0.318 8.450 8.280 0.180 -0.380 0.524 369 E N 0.239 120.596 120.200 0.263 0.000 2.347 369 E HA -0.159 4.480 4.350 0.481 0.000 0.196 369 E C 1.015 177.553 176.600 -0.104 0.000 1.008 369 E CA 1.467 57.981 56.400 0.191 0.000 0.852 369 E CB -0.845 28.892 29.700 0.063 0.000 0.783 369 E HN 0.265 8.624 8.360 0.144 0.087 0.505 370 L N -1.836 119.395 121.223 0.013 0.000 2.801 370 L HA -0.020 4.240 4.340 -0.134 0.000 0.250 370 L C -0.058 176.813 176.870 0.003 0.000 1.222 370 L CA -0.299 54.514 54.840 -0.045 0.000 1.054 370 L CB -2.629 39.425 42.059 -0.007 0.000 1.330 370 L HN -0.484 7.724 8.230 0.100 0.082 0.426 371 Y N -4.683 115.643 120.300 0.044 0.000 2.470 371 Y HA 0.096 4.671 4.550 0.041 0.000 0.284 371 Y C 0.064 175.974 175.900 0.016 0.000 1.188 371 Y CA -2.264 55.858 58.100 0.037 0.000 1.269 371 Y CB -0.811 37.673 38.460 0.040 0.000 1.094 371 Y HN -0.727 7.205 8.280 -0.354 0.135 0.518 372 C N 1.028 120.193 119.300 -0.224 0.000 2.365 372 C HA 0.065 4.483 4.460 -0.070 0.000 0.351 372 C C 0.704 175.662 174.990 -0.053 0.000 1.240 372 C CA -0.424 58.506 59.018 -0.148 0.000 2.062 372 C CB 2.179 29.779 27.740 -0.232 0.000 2.387 372 C HN -0.288 7.673 8.230 -0.299 0.089 0.537 373 E N 6.531 126.719 120.200 -0.020 0.000 2.057 373 E HA 0.011 4.366 4.350 0.009 0.000 0.190 373 E C -0.056 176.542 176.600 -0.002 0.000 0.969 373 E CA 0.573 56.974 56.400 0.002 0.000 0.812 373 E CB -0.021 29.691 29.700 0.020 0.000 0.777 373 E HN 0.380 8.728 8.360 -0.021 0.000 0.455 374 M N -1.897 117.700 119.600 -0.006 0.000 3.865 374 M HA -0.253 4.267 4.480 0.002 -0.039 0.160 374 M C -0.534 175.779 176.300 0.022 0.000 1.498 374 M CA 0.315 55.615 55.300 0.001 0.000 1.040 374 M CB -2.848 29.745 32.600 -0.012 0.000 1.331 374 M HN 0.080 8.363 8.290 -0.012 0.000 0.362 375 G N 2.092 110.918 108.800 0.043 0.000 3.434 375 G HA2 0.218 4.208 3.960 0.050 0.000 0.197 375 G HA3 0.218 4.229 3.960 0.085 0.000 0.197 375 G C -1.093 173.848 174.900 0.069 0.000 1.559 375 G CA -0.198 44.939 45.100 0.062 0.000 0.852 375 G HN 0.098 8.414 8.290 0.044 0.000 0.682 376 S N 1.165 116.924 115.700 0.098 0.000 2.437 376 S HA 0.124 4.637 4.470 0.072 0.000 0.305 376 S C -0.310 174.371 174.600 0.134 0.000 1.109 376 S CA -0.400 57.860 58.200 0.101 0.000 1.099 376 S CB 0.725 63.989 63.200 0.107 0.000 1.004 376 S HN -0.024 8.360 8.310 0.122 0.000 0.475 377 T N 7.754 122.370 114.554 0.103 0.000 2.738 377 T HA 0.047 4.482 4.350 0.143 0.000 0.294 377 T C -0.583 174.199 174.700 0.136 0.000 0.914 377 T CA 0.328 62.497 62.100 0.115 0.000 1.052 377 T CB -0.191 68.715 68.868 0.064 0.000 0.897 377 T HN 0.381 8.664 8.240 0.071 0.000 0.522 378 F N 7.006 126.983 119.950 0.044 0.000 2.558 378 F HA -0.094 4.444 4.527 0.018 0.000 0.298 378 F C -0.592 175.224 175.800 0.025 0.000 1.119 378 F CA 1.666 59.684 58.000 0.031 0.000 1.451 378 F CB 1.136 40.159 39.000 0.038 0.000 1.091 378 F HN 0.085 8.586 8.300 0.334 0.000 0.563 379 Q N -2.269 117.613 119.800 0.137 0.000 2.308 379 Q HA 0.066 4.573 4.340 0.068 -0.126 0.207 379 Q C -0.813 175.183 176.000 -0.006 0.000 1.035 379 Q CA -0.293 55.551 55.803 0.068 0.000 1.008 379 Q CB 1.324 30.120 28.738 0.096 0.000 1.168 379 Q HN -0.523 7.796 8.270 0.181 0.060 0.565 380 L N -6.854 114.368 121.223 -0.001 0.000 0.588 380 L HA -0.466 4.094 4.340 0.007 -0.215 0.356 380 L C -1.279 175.579 176.870 -0.019 0.000 1.004 380 L CA -0.071 54.765 54.840 -0.006 0.000 1.223 380 L CB -0.772 41.286 42.059 -0.002 0.000 0.074 380 L HN 0.225 8.731 8.230 0.015 -0.267 0.101 381 C N 2.306 121.608 119.300 0.003 0.000 2.369 381 C HA 0.201 4.676 4.460 0.025 0.000 0.358 381 C C 0.889 175.901 174.990 0.036 0.000 1.274 381 C CA -1.077 57.956 59.018 0.025 0.000 1.935 381 C CB 1.972 29.730 27.740 0.031 0.000 2.431 381 C HN 0.668 8.806 8.230 0.008 0.097 0.545 382 K N 7.274 127.729 120.400 0.092 0.000 2.211 382 K HA -0.182 4.165 4.320 0.045 0.000 0.203 382 K C 0.582 177.199 176.600 0.028 0.000 1.050 382 K CA 2.285 58.633 56.287 0.102 0.000 0.945 382 K CB -0.417 32.223 32.500 0.234 0.000 0.732 382 K HN 0.673 9.003 8.250 0.133 0.000 0.451 383 I N -1.483 119.069 120.570 -0.030 0.000 2.439 383 I HA -0.259 3.736 4.170 -0.292 0.000 0.251 383 I C 1.295 177.348 176.117 -0.107 0.000 1.139 383 I CA 2.099 63.284 61.300 -0.192 0.000 1.438 383 I CB 0.423 38.256 38.000 -0.278 0.000 1.085 383 I HN -0.076 8.122 8.210 0.051 0.043 0.427 384 C N -4.594 114.675 119.300 -0.052 0.000 2.937 384 C HA 0.381 4.814 4.460 -0.044 0.000 0.426 384 C C 0.755 175.733 174.990 -0.020 0.000 1.321 384 C CA -1.011 57.986 59.018 -0.035 0.000 2.082 384 C CB 2.886 30.614 27.740 -0.021 0.000 2.834 384 C HN -0.446 7.741 8.230 -0.031 0.024 0.593 385 A N -0.249 122.564 122.820 -0.011 0.000 3.661 385 A HA -0.502 3.910 4.320 -0.002 -0.092 0.269 385 A C -0.223 177.361 177.584 -0.000 0.000 1.056 385 A CA 2.545 54.579 52.037 -0.005 0.000 1.159 385 A CB -2.091 16.904 19.000 -0.008 0.000 1.105 385 A HN 0.365 8.510 8.150 -0.008 0.000 0.907 386 E N -3.049 117.151 120.200 0.000 0.000 2.162 386 E HA 0.025 4.378 4.350 0.005 0.000 0.193 386 E C 0.253 176.859 176.600 0.010 0.000 0.953 386 E CA 0.562 56.965 56.400 0.004 0.000 0.849 386 E CB 0.538 30.239 29.700 0.003 0.000 0.810 386 E HN 0.131 8.366 8.360 -0.003 0.123 0.470 387 N N -0.016 118.690 118.700 0.011 0.000 2.447 387 N HA 0.111 4.861 4.740 0.018 0.000 0.271 387 N C -2.059 173.462 175.510 0.018 0.000 1.226 387 N CA -0.221 52.839 53.050 0.017 0.000 0.980 387 N CB 1.858 40.356 38.487 0.019 0.000 1.206 387 N HN -0.777 7.607 8.380 0.007 0.000 0.558 388 D N -1.492 118.923 120.400 0.024 0.000 2.506 388 D HA 0.135 4.802 4.640 0.015 -0.018 0.254 388 D C -0.933 175.382 176.300 0.025 0.000 1.089 388 D CA -2.086 51.928 54.000 0.024 0.000 1.050 388 D CB 2.413 43.235 40.800 0.037 0.000 1.221 388 D HN 0.015 8.401 8.370 0.027 0.000 0.589 389 K N -0.664 119.746 120.400 0.017 0.000 2.166 389 K HA -0.145 4.229 4.320 0.025 -0.039 0.273 389 K C -0.757 175.864 176.600 0.036 0.000 1.095 389 K CA 1.232 57.530 56.287 0.019 0.000 0.985 389 K CB -0.634 31.859 32.500 -0.011 0.000 1.172 389 K HN 0.244 8.500 8.250 0.009 0.000 0.401 390 D N 3.604 124.028 120.400 0.040 0.000 2.338 390 D HA 0.011 4.677 4.640 0.043 0.000 0.208 390 D C -0.930 175.396 176.300 0.044 0.000 0.997 390 D CA 1.479 55.505 54.000 0.042 0.000 0.880 390 D CB 1.633 42.457 40.800 0.039 0.000 0.980 390 D HN 0.031 8.334 8.370 0.040 0.090 0.509 391 V N -0.841 119.102 119.914 0.048 0.000 2.656 391 V HA 0.487 4.796 4.120 0.047 -0.161 0.307 391 V C -3.222 172.905 176.094 0.056 0.000 1.051 391 V CA -2.276 60.056 62.300 0.052 0.000 0.893 391 V CB 3.058 34.916 31.823 0.058 0.000 0.999 391 V HN 0.170 8.390 8.190 0.050 0.000 0.426 392 K N 8.334 128.765 120.400 0.052 0.000 2.307 392 K HA 0.711 5.264 4.320 0.059 -0.197 0.263 392 K C -1.006 175.625 176.600 0.052 0.000 0.973 392 K CA -2.135 54.183 56.287 0.052 0.000 0.846 392 K CB 3.043 35.568 32.500 0.042 0.000 1.100 392 K HN 0.955 9.122 8.250 0.047 0.111 0.438 393 I N 8.471 129.078 120.570 0.062 0.000 2.396 393 I HA 0.115 4.435 4.170 0.053 -0.119 0.289 393 I C -1.121 175.007 176.117 0.019 0.000 1.056 393 I CA 0.219 61.550 61.300 0.052 0.000 1.365 393 I CB -0.111 37.934 38.000 0.074 0.000 1.407 393 I HN 0.611 8.868 8.210 0.079 0.000 0.509 394 E N 8.129 128.338 120.200 0.015 0.000 2.204 394 E HA 0.593 4.973 4.350 -0.008 -0.035 0.276 394 E C -1.747 174.849 176.600 -0.006 0.000 0.974 394 E CA -3.221 53.179 56.400 0.001 0.000 0.815 394 E CB 1.092 30.796 29.700 0.008 0.000 1.119 394 E HN 0.795 9.057 8.360 0.025 0.113 0.393 395 P HA 0.320 4.730 4.420 -0.016 0.000 0.259 395 P C -0.791 176.477 177.300 -0.054 0.000 1.530 395 P CA -0.668 62.416 63.100 -0.026 0.000 1.022 395 P CB -0.027 31.661 31.700 -0.021 0.000 1.514 396 C N -0.213 119.036 119.300 -0.085 0.000 2.413 396 C HA -0.277 4.063 4.460 -0.200 0.000 0.277 396 C C 0.977 175.864 174.990 -0.173 0.000 1.228 396 C CA 1.524 60.429 59.018 -0.188 0.000 1.731 396 C CB -0.221 27.369 27.740 -0.249 0.000 2.042 396 C HN -0.021 8.057 8.230 -0.062 0.115 0.468 397 G N -0.276 108.480 108.800 -0.074 0.000 2.131 397 G HA2 -0.369 3.600 3.960 0.015 0.000 0.223 397 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.223 397 G C -1.181 173.782 174.900 0.106 0.000 0.990 397 G CA -0.186 44.916 45.100 0.004 0.000 0.671 397 G HN 0.398 8.545 8.290 -0.051 0.112 0.521 398 H N -0.248 118.794 119.070 -0.046 0.000 2.511 398 H HA 0.065 4.545 4.556 -0.127 0.000 0.346 398 H C -1.225 174.069 175.328 -0.056 0.000 1.128 398 H CA -1.089 54.907 56.048 -0.085 0.000 1.342 398 H CB 1.679 31.382 29.762 -0.098 0.000 1.470 398 H HN -0.660 7.601 8.280 0.033 0.039 0.546 399 L N 1.345 122.572 121.223 0.006 0.000 2.362 399 L HA 0.595 5.091 4.340 0.031 -0.137 0.275 399 L C -0.923 175.950 176.870 0.005 0.000 0.998 399 L CA -1.219 53.617 54.840 -0.007 0.000 0.820 399 L CB 1.825 43.848 42.059 -0.060 0.000 1.270 399 L HN 0.248 8.403 8.230 -0.126 0.000 0.415 400 M N -2.177 117.455 119.600 0.053 0.000 3.493 400 M HA 0.493 5.019 4.480 0.076 0.000 0.300 400 M C -2.917 173.423 176.300 0.066 0.000 1.288 400 M CA -1.103 54.249 55.300 0.087 0.000 0.867 400 M CB 2.630 35.333 32.600 0.173 0.000 1.735 400 M HN 0.236 8.556 8.290 0.051 0.000 0.518 401 C N -2.326 117.010 119.300 0.061 0.000 2.370 401 C HA 0.602 5.167 4.460 0.047 -0.077 0.354 401 C C 1.777 176.801 174.990 0.056 0.000 1.218 401 C CA -1.867 57.181 59.018 0.049 0.000 2.154 401 C CB 2.542 30.304 27.740 0.036 0.000 2.391 401 C HN 0.348 8.616 8.230 0.064 0.000 0.540 402 T N 4.012 118.598 114.554 0.053 0.000 2.881 402 T HA -0.346 4.045 4.350 0.068 0.000 0.270 402 T C 1.670 176.402 174.700 0.054 0.000 1.068 402 T CA 4.508 66.642 62.100 0.057 0.000 1.131 402 T CB -0.277 68.620 68.868 0.047 0.000 0.871 402 T HN 0.556 8.824 8.240 0.047 0.000 0.479 403 S N 1.820 117.546 115.700 0.043 0.000 2.374 403 S HA -0.375 4.116 4.470 0.035 0.000 0.227 403 S C 0.897 175.522 174.600 0.042 0.000 1.037 403 S CA 4.430 62.652 58.200 0.036 0.000 1.024 403 S CB -0.341 62.875 63.200 0.026 0.000 0.861 403 S HN 0.292 8.603 8.310 0.039 0.023 0.456 404 C N 0.737 120.061 119.300 0.041 0.000 2.505 404 C HA 0.048 4.527 4.460 0.031 0.000 0.279 404 C C 1.953 177.001 174.990 0.096 0.000 1.316 404 C CA 3.123 62.163 59.018 0.037 0.000 1.720 404 C CB -1.194 26.539 27.740 -0.012 0.000 2.050 404 C HN -0.502 7.658 8.230 0.039 0.093 0.493 405 L N 0.624 121.911 121.223 0.108 0.000 2.083 405 L HA -0.276 4.197 4.340 0.221 0.000 0.209 405 L C 1.546 178.520 176.870 0.174 0.000 1.083 405 L CA 3.221 58.161 54.840 0.166 0.000 0.752 405 L CB -0.280 41.861 42.059 0.136 0.000 0.899 405 L HN 0.050 8.266 8.230 0.084 0.065 0.433 406 T N 0.663 115.284 114.554 0.111 0.000 2.777 406 T HA -0.347 4.045 4.350 0.071 0.000 0.266 406 T C 2.026 176.774 174.700 0.080 0.000 1.040 406 T CA 5.490 67.638 62.100 0.079 0.000 1.141 406 T CB -0.701 68.198 68.868 0.052 0.000 0.868 406 T HN 0.408 8.586 8.240 0.093 0.118 0.444 407 S N 2.264 118.023 115.700 0.098 0.000 2.370 407 S HA -0.276 4.433 4.470 0.059 -0.204 0.226 407 S C 0.601 175.290 174.600 0.149 0.000 1.033 407 S CA 3.618 61.877 58.200 0.099 0.000 1.011 407 S CB -0.116 63.144 63.200 0.099 0.000 0.852 407 S HN -0.574 7.793 8.310 0.095 0.000 0.457 408 W N 1.001 122.295 121.300 -0.011 0.000 2.388 408 W HA -0.322 4.328 4.660 -0.017 0.000 0.294 408 W C 1.786 178.305 176.519 -0.000 0.000 1.212 408 W CA 2.215 59.554 57.345 -0.010 0.000 1.271 408 W CB 0.516 29.971 29.460 -0.010 0.000 1.126 408 W HN -0.324 7.965 8.180 0.325 0.086 0.535 409 Q N -1.636 118.143 119.800 -0.036 0.000 2.230 409 Q HA -0.265 4.031 4.340 -0.274 -0.120 0.202 409 Q C 2.314 178.229 176.000 -0.142 0.000 0.963 409 Q CA 3.033 58.756 55.803 -0.134 0.000 0.866 409 Q CB 0.047 28.775 28.738 -0.017 0.000 0.931 409 Q HN 0.052 8.311 8.270 0.124 0.086 0.452 410 E N -1.722 118.426 120.200 -0.086 0.000 2.516 410 E HA -0.116 4.191 4.350 -0.071 0.000 0.199 410 E C 0.338 176.866 176.600 -0.120 0.000 1.069 410 E CA 1.870 58.225 56.400 -0.075 0.000 0.876 410 E CB -0.153 29.531 29.700 -0.027 0.000 0.843 410 E HN 0.348 8.478 8.360 -0.032 0.211 0.530 411 S N -2.111 113.458 115.700 -0.219 0.000 2.663 411 S HA 0.083 4.439 4.470 -0.191 0.000 0.243 411 S C -1.409 172.913 174.600 -0.464 0.000 1.009 411 S CA -0.573 57.450 58.200 -0.295 0.000 0.988 411 S CB 0.676 63.704 63.200 -0.286 0.000 0.896 411 S HN -0.625 7.303 8.310 -0.262 0.225 0.502 412 E N -1.824 118.142 120.200 -0.391 0.000 7.319 412 E HA -0.260 4.012 4.350 -0.251 -0.073 0.251 412 E C -0.235 176.028 176.600 -0.562 0.000 0.944 412 E CA 1.084 57.266 56.400 -0.364 0.000 1.530 412 E CB -2.234 27.309 29.700 -0.263 0.000 0.918 412 E HN -0.501 7.498 8.360 -0.289 0.188 0.271 413 G N 2.240 110.815 108.800 -0.375 0.000 2.924 413 G HA2 -0.043 3.543 3.960 -0.622 0.000 0.273 413 G HA3 -0.043 3.859 3.960 -0.096 0.000 0.273 413 G C -0.155 174.702 174.900 -0.072 0.000 0.734 413 G CA -0.175 44.755 45.100 -0.284 0.000 2.065 413 G HN 0.491 8.637 8.290 -0.240 0.000 0.580 414 Q N 3.436 123.180 119.800 -0.093 0.000 2.600 414 Q HA -0.187 4.171 4.340 0.030 0.000 0.276 414 Q C -0.537 175.607 176.000 0.240 0.000 1.006 414 Q CA -1.249 54.594 55.803 0.066 0.000 0.942 414 Q CB -1.987 26.769 28.738 0.029 0.000 1.383 414 Q HN -0.138 7.844 8.270 -0.376 0.062 0.414 415 G N -1.982 106.974 108.800 0.261 0.000 2.603 415 G HA2 -0.312 3.862 3.960 0.173 0.000 0.686 415 G HA3 -0.312 3.846 3.960 0.222 -0.064 0.686 415 G C -1.093 174.041 174.900 0.389 0.000 1.286 415 G CA -0.934 44.321 45.100 0.259 0.000 0.871 415 G HN -0.436 7.868 8.290 0.203 0.107 0.568 416 C N 0.249 119.696 119.300 0.244 0.000 2.641 416 C HA 0.082 4.679 4.460 0.227 0.000 0.412 416 C C 0.787 175.754 174.990 -0.039 0.000 1.312 416 C CA -0.038 59.104 59.018 0.207 0.000 1.838 416 C CB -1.844 26.074 27.740 0.297 0.000 2.682 416 C HN 0.093 8.478 8.230 0.175 -0.051 0.627 417 P HA -0.209 2.455 4.420 -2.928 0.000 0.219 417 P C -0.564 176.267 177.300 -0.781 0.000 1.146 417 P CA 2.054 64.312 63.100 -1.402 0.000 0.808 417 P CB 0.036 31.070 31.700 -1.111 0.000 0.779 418 F N -4.348 115.375 119.950 -0.378 0.000 2.085 418 F HA -0.105 4.265 4.527 -0.261 0.000 0.284 418 F C 1.724 177.439 175.800 -0.142 0.000 1.127 418 F CA 2.482 60.340 58.000 -0.236 0.000 1.164 418 F CB -0.678 38.215 39.000 -0.178 0.000 1.035 418 F HN -0.010 8.363 8.300 0.190 0.041 0.481 419 C N -5.441 113.983 119.300 0.206 0.000 2.512 419 C HA 0.169 4.697 4.460 0.114 0.000 0.276 419 C C 0.092 175.154 174.990 0.119 0.000 1.368 419 C CA -0.689 58.418 59.018 0.148 0.000 1.755 419 C CB 0.241 28.111 27.740 0.216 0.000 2.008 419 C HN -0.046 8.363 8.230 0.298 0.000 0.511 420 R N -3.388 117.193 120.500 0.135 0.000 3.656 420 R HA -0.366 4.210 4.340 0.232 -0.097 0.297 420 R C -0.585 175.793 176.300 0.129 0.000 1.166 420 R CA 0.474 56.678 56.100 0.174 0.000 0.799 420 R CB -3.469 26.950 30.300 0.199 0.000 1.285 420 R HN 0.393 8.658 8.270 0.137 0.087 0.477 421 C N -3.131 116.224 119.300 0.091 0.000 2.411 421 C HA 0.336 4.817 4.460 0.034 0.000 0.358 421 C C -0.115 174.884 174.990 0.016 0.000 1.349 421 C CA -2.402 56.630 59.018 0.024 0.000 2.326 421 C CB 0.832 28.542 27.740 -0.051 0.000 2.166 421 C HN -0.372 7.899 8.230 0.112 0.026 0.609 422 E N 0.078 120.269 120.200 -0.015 0.000 3.025 422 E HA -0.273 4.085 4.350 0.013 0.000 0.248 422 E C -0.903 175.698 176.600 0.002 0.000 0.938 422 E CA 1.562 57.958 56.400 -0.007 0.000 0.958 422 E CB -1.049 28.635 29.700 -0.027 0.000 0.898 422 E HN 0.203 8.546 8.360 -0.029 0.000 0.537 423 I N 5.352 125.943 120.570 0.034 0.000 2.382 423 I HA 0.015 4.206 4.170 0.034 0.000 0.285 423 I C -0.811 175.324 176.117 0.030 0.000 1.007 423 I CA -0.242 61.084 61.300 0.045 0.000 1.142 423 I CB 0.394 38.444 38.000 0.084 0.000 1.289 423 I HN 0.153 8.388 8.210 0.042 0.000 0.453 424 K N 6.965 127.378 120.400 0.021 0.000 2.354 424 K HA 0.371 4.701 4.320 0.016 0.000 0.210 424 K C 0.417 177.029 176.600 0.019 0.000 1.184 424 K CA -0.039 56.257 56.287 0.016 0.000 0.880 424 K CB 1.713 34.217 32.500 0.008 0.000 1.328 424 K HN 0.902 9.162 8.250 0.017 0.000 0.466 425 G N -1.906 106.905 108.800 0.019 0.000 2.714 425 G HA2 0.496 4.469 3.960 0.022 0.000 0.292 425 G HA3 0.496 4.466 3.960 0.017 0.000 0.292 425 G C -2.819 172.098 174.900 0.028 0.000 1.308 425 G CA -0.537 44.575 45.100 0.021 0.000 0.964 425 G HN -0.333 7.856 8.290 0.016 0.110 0.484 426 T N -3.525 111.047 114.554 0.030 0.000 2.933 426 T HA 0.839 5.416 4.350 0.037 -0.205 0.305 426 T C -1.394 173.325 174.700 0.031 0.000 1.092 426 T CA -1.802 60.320 62.100 0.036 0.000 1.008 426 T CB 3.094 71.989 68.868 0.046 0.000 1.102 426 T HN -0.000 8.256 8.240 0.026 0.000 0.469 427 E N 1.241 121.461 120.200 0.033 0.000 2.343 427 E HA 0.581 4.947 4.350 0.028 0.000 0.270 427 E C -2.344 174.276 176.600 0.034 0.000 0.895 427 E CA -3.543 52.875 56.400 0.030 0.000 0.767 427 E CB 2.712 32.427 29.700 0.026 0.000 1.248 427 E HN 0.404 8.786 8.360 0.036 0.000 0.440 428 P HA 0.416 5.084 4.420 0.037 -0.226 0.274 428 P C -1.238 176.085 177.300 0.038 0.000 1.231 428 P CA 0.064 63.185 63.100 0.035 0.000 0.790 428 P CB 1.039 32.758 31.700 0.031 0.000 0.951 429 I N 0.200 120.795 120.570 0.043 0.000 4.728 429 I HA 0.184 4.383 4.170 0.048 0.000 0.233 429 I C 0.274 176.423 176.117 0.055 0.000 1.004 429 I CA 0.210 61.540 61.300 0.050 0.000 1.677 429 I CB 1.531 39.563 38.000 0.054 0.000 1.509 429 I HN -0.067 8.081 8.210 0.042 0.087 0.463 430 V N 0.048 119.999 119.914 0.061 0.000 4.139 430 V HA -0.296 3.865 4.120 0.068 0.000 0.423 430 V C -0.530 175.615 176.094 0.086 0.000 0.673 430 V CA 0.872 63.212 62.300 0.066 0.000 1.778 430 V CB -1.320 30.533 31.823 0.050 0.000 2.178 430 V HN -0.301 7.925 8.190 0.060 0.000 0.486 431 V N 2.995 122.983 119.914 0.124 0.000 3.295 431 V HA 0.235 4.451 4.120 0.160 0.000 0.308 431 V C -0.532 175.646 176.094 0.140 0.000 1.068 431 V CA -1.782 60.630 62.300 0.187 0.000 1.062 431 V CB 1.120 33.168 31.823 0.374 0.000 1.162 431 V HN 0.011 8.272 8.190 0.119 0.000 0.456 432 D N 0.398 120.849 120.400 0.085 0.000 2.280 432 D HA 0.245 4.915 4.640 0.049 0.000 0.243 432 D C -1.163 175.180 176.300 0.073 0.000 1.129 432 D CA -2.260 51.755 54.000 0.024 0.000 0.848 432 D CB 1.271 42.024 40.800 -0.079 0.000 1.107 432 D HN -0.021 8.384 8.370 0.059 0.000 0.471 433 P HA -0.024 4.582 4.420 0.169 -0.084 0.213 433 P C -0.123 177.294 177.300 0.195 0.000 1.170 433 P CA 0.607 63.790 63.100 0.138 0.000 0.889 433 P CB 0.384 32.138 31.700 0.090 0.000 0.782 434 F N -4.536 115.402 119.950 -0.019 0.000 2.552 434 F HA -0.489 4.021 4.527 -0.029 0.000 0.715 434 F C -2.011 173.787 175.800 -0.003 0.000 0.486 434 F CA 2.280 60.262 58.000 -0.029 0.000 0.717 434 F CB -0.777 38.183 39.000 -0.067 0.000 1.598 434 F HN -0.073 8.320 8.300 0.154 0.000 0.270 435 D N -0.742 119.625 120.400 -0.055 0.000 2.411 435 D HA 0.331 4.884 4.640 -0.145 0.000 0.239 435 D C -2.168 174.167 176.300 0.058 0.000 1.307 435 D CA -1.436 52.484 54.000 -0.133 0.000 0.930 435 D CB 1.027 41.633 40.800 -0.323 0.000 1.395 435 D HN -0.466 8.062 8.370 0.306 0.025 0.536 436 P HA 0.313 4.805 4.420 0.121 0.000 0.254 436 P C -0.184 177.144 177.300 0.047 0.000 1.494 436 P CA -0.055 63.095 63.100 0.083 0.000 0.961 436 P CB 0.055 31.805 31.700 0.083 0.000 1.493 437 R N 0.000 120.514 120.500 0.023 0.000 2.786 437 R HA 0.000 4.343 4.340 0.005 0.000 0.208 437 R CA 0.000 56.103 56.100 0.004 0.000 0.921 437 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 437 R HN 0.000 8.318 8.270 0.017 -0.038 0.535