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 2kuo_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXKATDSVLQ GSEGNKVKRT SCMYGANCYR KNPVHFQHFS DATA SEQUENCE HPGDSDYGGV QIVGQDETDD RPECPYGPSC YRKNPQHKIE YRHNTLPVRN DATA SEQUENCE V 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 -2 G C 0.000 174.902 174.900 0.003 0.000 0.946 -2 G CA 0.000 45.102 45.100 0.003 0.000 0.502 361 A N 2.788 125.610 122.820 0.004 0.000 2.253 361 A HA 0.301 4.623 4.320 0.003 0.000 0.316 361 A C -0.292 177.295 177.584 0.004 0.000 1.327 361 A CA 0.072 52.111 52.037 0.004 0.000 0.917 361 A CB 0.680 19.682 19.000 0.004 0.000 1.162 361 A HN -0.012 8.141 8.150 0.004 0.000 0.535 362 T N 2.206 116.762 114.554 0.004 0.000 3.100 362 T HA -0.054 4.298 4.350 0.004 0.000 0.253 362 T C -0.690 174.012 174.700 0.004 0.000 1.118 362 T CA 0.363 62.465 62.100 0.004 0.000 1.058 362 T CB 0.192 69.061 68.868 0.002 0.000 0.953 362 T HN 0.218 8.460 8.240 0.003 0.000 0.515 363 D N 1.590 121.992 120.400 0.004 0.000 2.520 363 D HA -0.166 4.477 4.640 0.004 0.000 0.243 363 D C -0.444 175.860 176.300 0.007 0.000 1.160 363 D CA 0.254 54.257 54.000 0.005 0.000 0.877 363 D CB 0.670 41.472 40.800 0.005 0.000 1.150 363 D HN -0.385 7.918 8.370 0.004 0.069 0.494 364 S N 2.968 118.672 115.700 0.007 0.000 2.616 364 S HA 0.115 4.591 4.470 0.011 0.000 0.277 364 S C 0.106 174.713 174.600 0.012 0.000 1.234 364 S CA -0.780 57.426 58.200 0.010 0.000 1.028 364 S CB 1.123 64.329 63.200 0.009 0.000 0.988 364 S HN 0.041 8.355 8.310 0.006 0.000 0.522 365 V N 3.409 123.332 119.914 0.016 0.000 2.359 365 V HA -0.151 3.977 4.120 0.014 0.000 0.248 365 V C 0.049 176.154 176.094 0.018 0.000 1.091 365 V CA 0.671 62.981 62.300 0.017 0.000 1.103 365 V CB -1.313 30.522 31.823 0.020 0.000 1.176 365 V HN 0.352 8.553 8.190 0.018 0.000 0.488 366 L N 1.639 122.871 121.223 0.014 0.000 2.513 366 L HA 0.225 4.576 4.340 0.017 0.000 0.222 366 L C -0.175 176.703 176.870 0.013 0.000 1.096 366 L CA -0.414 54.434 54.840 0.014 0.000 0.857 366 L CB 0.535 42.600 42.059 0.010 0.000 1.026 366 L HN -0.619 7.619 8.230 0.012 0.000 0.469 367 Q N 0.794 120.601 119.800 0.012 0.000 2.313 367 Q HA -0.043 4.302 4.340 0.009 0.000 0.266 367 Q C 0.087 176.094 176.000 0.011 0.000 0.989 367 Q CA 0.676 56.485 55.803 0.010 0.000 0.890 367 Q CB 0.165 28.908 28.738 0.008 0.000 1.200 367 Q HN -0.473 7.804 8.270 0.011 0.000 0.396 368 G N 3.517 112.323 108.800 0.010 0.000 2.333 368 G HA2 -0.065 3.899 3.960 0.007 0.000 0.288 368 G HA3 -0.065 3.903 3.960 0.012 0.000 0.288 368 G C -0.513 174.392 174.900 0.008 0.000 1.286 368 G CA 0.189 45.295 45.100 0.009 0.000 0.865 368 G HN -0.063 8.233 8.290 0.009 0.000 0.506 369 S N 0.226 115.929 115.700 0.006 0.000 2.489 369 S HA -0.108 4.363 4.470 0.002 0.000 0.228 369 S C 0.461 175.067 174.600 0.009 0.000 0.995 369 S CA 1.610 59.812 58.200 0.003 0.000 0.934 369 S CB 0.363 63.560 63.200 -0.005 0.000 0.771 369 S HN 0.352 8.665 8.310 0.005 0.000 0.522 370 E N 0.585 120.795 120.200 0.016 0.000 2.349 370 E HA 0.068 4.433 4.350 0.025 0.000 0.201 370 E C 0.097 176.710 176.600 0.022 0.000 1.087 370 E CA -0.608 55.807 56.400 0.025 0.000 1.128 370 E CB -0.471 29.252 29.700 0.038 0.000 1.188 370 E HN -0.039 8.281 8.360 0.017 0.050 0.445 371 G N 1.798 110.607 108.800 0.015 0.000 3.284 371 G HA2 -0.095 3.873 3.960 0.013 0.000 0.251 371 G HA3 -0.095 3.871 3.960 0.010 0.000 0.251 371 G C -0.906 174.001 174.900 0.012 0.000 0.913 371 G CA -0.331 44.776 45.100 0.013 0.000 1.947 371 G HN 0.037 8.235 8.290 0.013 0.099 0.635 372 N N 0.736 119.445 118.700 0.015 0.000 2.364 372 N HA 0.055 4.802 4.740 0.013 0.000 0.264 372 N C 0.107 175.623 175.510 0.009 0.000 1.263 372 N CA -0.820 52.239 53.050 0.014 0.000 0.959 372 N CB 1.330 39.829 38.487 0.020 0.000 1.204 372 N HN -0.377 7.916 8.380 0.018 0.097 0.550 373 K N -3.525 116.879 120.400 0.008 0.000 2.444 373 K HA 0.051 4.372 4.320 0.003 0.000 0.193 373 K C -0.857 175.742 176.600 -0.001 0.000 1.024 373 K CA 1.005 57.294 56.287 0.003 0.000 1.077 373 K CB -0.400 32.102 32.500 0.003 0.000 0.833 373 K HN 0.432 8.688 8.250 0.010 0.000 0.517 374 V N -5.600 114.314 119.914 -0.000 0.000 3.147 374 V HA 0.203 4.316 4.120 -0.012 0.000 0.306 374 V C -1.735 174.354 176.094 -0.009 0.000 1.209 374 V CA -2.955 59.340 62.300 -0.009 0.000 1.023 374 V CB 3.187 35.002 31.823 -0.013 0.000 1.059 374 V HN -0.947 7.175 8.190 0.005 0.071 0.435 375 K N 1.184 121.572 120.400 -0.021 0.000 2.213 375 K HA 0.349 4.879 4.320 -0.008 -0.215 0.270 375 K C -0.057 176.513 176.600 -0.050 0.000 1.002 375 K CA -2.176 54.096 56.287 -0.025 0.000 0.868 375 K CB 0.619 33.101 32.500 -0.030 0.000 1.093 375 K HN 0.014 8.248 8.250 -0.027 0.000 0.454 376 R N 3.548 124.022 120.500 -0.044 0.000 2.822 376 R HA -0.055 4.215 4.340 -0.117 0.000 0.277 376 R C 0.049 176.250 176.300 -0.164 0.000 1.102 376 R CA 0.650 56.691 56.100 -0.099 0.000 1.207 376 R CB 0.559 30.827 30.300 -0.054 0.000 1.139 376 R HN 0.143 8.582 8.270 -0.011 -0.176 0.557 377 T N 0.056 114.418 114.554 -0.320 0.000 2.875 377 T HA 0.130 4.340 4.350 -0.233 0.000 0.284 377 T C 0.099 174.653 174.700 -0.242 0.000 0.995 377 T CA -1.407 60.483 62.100 -0.351 0.000 1.060 377 T CB 1.355 69.909 68.868 -0.523 0.000 0.967 377 T HN 0.154 8.128 8.240 -0.444 0.000 0.476 378 S N 7.158 122.771 115.700 -0.144 0.000 2.546 378 S HA -0.280 4.163 4.470 -0.044 0.000 0.290 378 S C -0.028 174.649 174.600 0.128 0.000 1.262 378 S CA 1.247 59.402 58.200 -0.075 0.000 1.083 378 S CB 0.110 63.171 63.200 -0.232 0.000 0.859 378 S HN 0.294 8.499 8.310 -0.175 0.000 0.495 379 C N 9.076 128.429 119.300 0.088 0.000 2.583 379 C HA -0.156 4.318 4.460 0.024 0.000 0.399 379 C C 1.871 176.798 174.990 -0.105 0.000 1.437 379 C CA 1.072 60.017 59.018 -0.122 0.000 1.423 379 C CB -1.729 25.500 27.740 -0.852 0.000 2.366 379 C HN 0.486 8.725 8.230 0.016 0.000 0.624 380 M N 8.427 127.919 119.600 -0.180 0.000 2.255 380 M HA -0.317 4.167 4.480 -0.125 -0.079 0.259 380 M C -0.724 175.420 176.300 -0.260 0.000 1.071 380 M CA 3.001 58.143 55.300 -0.264 0.000 1.074 380 M CB -0.479 31.862 32.600 -0.432 0.000 1.384 380 M HN 0.238 8.438 8.290 -0.149 0.000 0.415 381 Y N -3.855 116.418 120.300 -0.045 0.000 2.510 381 Y HA 0.012 4.560 4.550 -0.003 0.000 0.273 381 Y C 0.954 176.854 175.900 -0.000 0.000 1.119 381 Y CA -0.776 57.312 58.100 -0.021 0.000 1.286 381 Y CB 0.404 38.840 38.460 -0.040 0.000 1.061 381 Y HN -0.376 7.668 8.280 -0.339 0.032 0.542 382 G N -0.412 108.432 108.800 0.072 0.000 2.591 382 G HA2 -0.484 3.435 3.960 -0.104 0.000 0.298 382 G HA3 -0.484 3.519 3.960 0.072 0.000 0.298 382 G C 0.391 175.376 174.900 0.141 0.000 1.195 382 G CA 1.164 46.280 45.100 0.025 0.000 0.989 382 G HN -0.222 7.901 8.290 -0.029 0.149 0.551 383 A N 3.530 126.423 122.820 0.122 0.000 2.238 383 A HA -0.068 4.397 4.320 0.242 0.000 0.208 383 A C -0.216 177.447 177.584 0.131 0.000 1.177 383 A CA 1.362 53.491 52.037 0.153 0.000 0.804 383 A CB -0.389 18.660 19.000 0.083 0.000 0.823 383 A HN 0.323 8.514 8.150 0.069 0.000 0.482 384 N N -3.558 115.220 118.700 0.130 0.000 2.353 384 N HA 0.118 4.901 4.740 0.071 0.000 0.185 384 N C -0.219 175.327 175.510 0.059 0.000 1.098 384 N CA 0.460 53.565 53.050 0.091 0.000 0.872 384 N CB 1.360 39.901 38.487 0.089 0.000 0.970 384 N HN -0.386 7.893 8.380 0.151 0.192 0.467 385 C N 0.487 119.844 119.300 0.096 0.000 2.629 385 C HA -0.003 4.335 4.460 -0.204 0.000 0.410 385 C C 0.588 175.500 174.990 -0.131 0.000 1.339 385 C CA -1.077 57.899 59.018 -0.070 0.000 1.810 385 C CB -0.729 27.018 27.740 0.011 0.000 2.549 385 C HN -0.860 7.433 8.230 0.183 0.047 0.589 386 Y N -1.083 119.109 120.300 -0.180 0.000 2.529 386 Y HA -0.075 4.426 4.550 -0.081 0.000 0.290 386 Y C -0.651 175.160 175.900 -0.148 0.000 1.177 386 Y CA -1.172 56.848 58.100 -0.132 0.000 1.305 386 Y CB -0.351 38.032 38.460 -0.127 0.000 1.047 386 Y HN 0.053 8.101 8.280 -0.386 0.000 0.522 387 R N 0.119 120.265 120.500 -0.590 0.000 2.216 387 R HA 0.118 4.291 4.340 -0.278 0.000 0.332 387 R C 0.011 176.182 176.300 -0.215 0.000 1.056 387 R CA -0.734 55.066 56.100 -0.501 0.000 0.901 387 R CB -0.806 28.965 30.300 -0.883 0.000 1.039 387 R HN -0.248 7.460 8.270 -0.796 0.085 0.456 388 K N 1.848 122.272 120.400 0.039 0.000 2.402 388 K HA 0.052 4.690 4.320 0.530 0.000 0.204 388 K C -0.826 175.956 176.600 0.303 0.000 1.056 388 K CA -0.721 55.730 56.287 0.274 0.000 1.069 388 K CB 0.159 32.750 32.500 0.151 0.000 0.888 388 K HN 0.213 8.472 8.250 0.016 0.000 0.546 389 N N 2.036 120.857 118.700 0.201 0.000 2.458 389 N HA 0.018 4.835 4.740 0.127 0.000 0.258 389 N C -0.015 175.679 175.510 0.307 0.000 1.219 389 N CA -0.838 52.320 53.050 0.181 0.000 0.902 389 N CB -0.364 38.195 38.487 0.121 0.000 1.076 389 N HN -0.426 7.966 8.380 0.112 0.056 0.455 390 P HA -0.204 4.329 4.420 0.187 0.000 0.218 390 P C 0.589 178.058 177.300 0.282 0.000 1.146 390 P CA 2.075 65.301 63.100 0.209 0.000 0.813 390 P CB 0.123 31.867 31.700 0.074 0.000 0.778 391 V N -2.010 118.048 119.914 0.239 0.000 2.407 391 V HA -0.372 3.896 4.120 0.247 0.000 0.248 391 V C 2.172 178.408 176.094 0.237 0.000 1.055 391 V CA 3.561 66.016 62.300 0.259 0.000 1.049 391 V CB -0.920 31.050 31.823 0.246 0.000 0.662 391 V HN -0.125 8.153 8.190 0.205 0.034 0.455 392 H N 0.275 119.385 119.070 0.065 0.000 2.457 392 H HA -0.261 4.137 4.556 -0.263 0.000 0.297 392 H C 1.887 177.005 175.328 -0.349 0.000 1.092 392 H CA 3.312 59.221 56.048 -0.230 0.000 1.309 392 H CB -0.138 29.425 29.762 -0.332 0.000 1.382 392 H HN -0.123 8.228 8.280 0.307 0.113 0.535 393 F N -4.265 115.592 119.950 -0.156 0.000 2.698 393 F HA 0.317 5.014 4.527 -0.084 -0.220 0.295 393 F C 0.832 176.600 175.800 -0.053 0.000 1.124 393 F CA 1.108 59.037 58.000 -0.119 0.000 1.426 393 F CB 0.328 39.260 39.000 -0.113 0.000 1.120 393 F HN -0.396 7.947 8.300 0.349 0.167 0.583 394 Q N -1.254 118.629 119.800 0.139 0.000 2.297 394 Q HA -0.228 4.194 4.340 0.136 0.000 0.204 394 Q C 0.644 176.730 176.000 0.143 0.000 0.962 394 Q CA 2.092 57.986 55.803 0.151 0.000 0.879 394 Q CB -0.074 28.777 28.738 0.188 0.000 0.947 394 Q HN -0.420 7.807 8.270 0.146 0.130 0.462 395 H N -6.205 112.916 119.070 0.085 0.000 3.255 395 H HA 0.236 4.744 4.556 -0.079 0.000 0.256 395 H C -1.159 174.029 175.328 -0.233 0.000 1.049 395 H CA -0.527 55.494 56.048 -0.045 0.000 1.202 395 H CB 1.927 31.676 29.762 -0.021 0.000 1.497 395 H HN -0.817 7.277 8.280 -0.257 0.032 0.503 396 F N 0.549 120.270 119.950 -0.383 0.000 2.520 396 F HA 0.773 5.414 4.527 -0.188 -0.227 0.322 396 F C -1.029 174.693 175.800 -0.129 0.000 1.103 396 F CA -1.980 55.832 58.000 -0.314 0.000 0.926 396 F CB 3.497 42.161 39.000 -0.559 0.000 1.154 396 F HN -0.741 7.386 8.300 -0.289 0.000 0.453 397 S N 1.818 117.579 115.700 0.102 0.000 2.585 397 S HA 0.367 5.200 4.470 0.348 -0.154 0.277 397 S C -0.658 174.080 174.600 0.230 0.000 1.241 397 S CA -0.449 57.909 58.200 0.264 0.000 1.041 397 S CB 1.544 64.888 63.200 0.241 0.000 0.987 397 S HN 0.303 8.510 8.310 0.021 0.115 0.512 398 H N 1.315 120.481 119.070 0.160 0.000 2.771 398 H HA 0.382 4.866 4.556 -0.119 0.000 0.367 398 H C -2.137 172.805 175.328 -0.643 0.000 1.172 398 H CA -1.833 54.136 56.048 -0.131 0.000 1.186 398 H CB 1.800 31.593 29.762 0.052 0.000 1.790 398 H HN 0.327 9.173 8.280 0.422 -0.313 0.556 399 P HA -0.282 3.354 4.420 -1.307 0.000 0.257 399 P C -0.613 176.527 177.300 -0.266 0.000 1.269 399 P CA 1.503 64.112 63.100 -0.818 0.000 1.122 399 P CB -1.413 30.013 31.700 -0.458 0.000 1.285 400 G N 4.484 113.186 108.800 -0.162 0.000 2.935 400 G HA2 -0.198 3.754 3.960 -0.014 0.000 0.213 400 G HA3 -0.198 3.751 3.960 -0.020 0.000 0.213 400 G C -0.836 174.081 174.900 0.028 0.000 0.984 400 G CA 0.008 45.091 45.100 -0.028 0.000 0.790 400 G HN -0.027 8.145 8.290 -0.198 0.000 0.538 401 D N 1.363 121.803 120.400 0.066 0.000 2.304 401 D HA 0.373 5.230 4.640 0.091 -0.162 0.247 401 D C 1.214 177.598 176.300 0.139 0.000 1.089 401 D CA -1.353 52.722 54.000 0.125 0.000 0.910 401 D CB 0.769 41.691 40.800 0.204 0.000 1.199 401 D HN 0.038 8.315 8.370 0.019 0.105 0.426 402 S N 2.293 118.053 115.700 0.099 0.000 2.423 402 S HA -0.161 4.358 4.470 0.081 0.000 0.231 402 S C 0.392 175.046 174.600 0.091 0.000 1.014 402 S CA 2.277 60.527 58.200 0.083 0.000 0.965 402 S CB 0.121 63.353 63.200 0.053 0.000 0.785 402 S HN 0.665 9.482 8.310 0.082 -0.459 0.495 403 D N -2.050 118.414 120.400 0.107 0.000 2.340 403 D HA 0.046 4.715 4.640 0.048 0.000 0.220 403 D C -0.774 175.587 176.300 0.102 0.000 1.039 403 D CA 0.516 54.565 54.000 0.082 0.000 0.866 403 D CB 0.492 41.334 40.800 0.070 0.000 0.913 403 D HN -0.708 7.911 8.370 0.119 -0.177 0.523 404 Y N 0.746 121.059 120.300 0.021 0.000 2.359 404 Y HA -0.194 4.352 4.550 -0.006 0.000 0.330 404 Y C -0.254 175.646 175.900 0.000 0.000 1.143 404 Y CA 1.367 59.473 58.100 0.011 0.000 1.318 404 Y CB 0.649 39.129 38.460 0.033 0.000 1.234 404 Y HN -0.715 7.524 8.280 0.262 0.199 0.522 405 G N 3.604 112.067 108.800 -0.563 0.000 2.754 405 G HA2 0.084 3.931 3.960 -0.188 0.000 0.205 405 G HA3 0.084 3.882 3.960 -0.270 0.000 0.205 405 G C -0.798 173.785 174.900 -0.528 0.000 1.213 405 G CA -0.024 44.848 45.100 -0.380 0.000 0.616 405 G HN 0.248 8.021 8.290 -0.861 0.000 0.900 406 G N -1.016 107.348 108.800 -0.727 0.000 2.168 406 G HA2 -0.259 3.417 3.960 -0.475 0.000 0.263 406 G HA3 -0.259 3.422 3.960 -0.465 0.000 0.263 406 G C 0.514 175.282 174.900 -0.219 0.000 0.977 406 G CA 0.185 44.986 45.100 -0.498 0.000 0.659 406 G HN 0.217 8.061 8.290 -0.742 0.000 0.533 407 V N -6.132 113.669 119.914 -0.189 0.000 3.608 407 V HA 0.037 4.106 4.120 -0.085 0.000 0.269 407 V C -0.605 175.432 176.094 -0.095 0.000 1.245 407 V CA -0.203 62.032 62.300 -0.109 0.000 1.138 407 V CB 0.092 31.863 31.823 -0.087 0.000 0.841 407 V HN -0.430 7.557 8.190 -0.232 0.064 0.451 408 Q N 0.009 119.738 119.800 -0.118 0.000 2.354 408 Q HA -0.088 4.206 4.340 -0.077 0.000 0.244 408 Q C 1.258 177.213 176.000 -0.074 0.000 0.969 408 Q CA -0.552 55.195 55.803 -0.094 0.000 0.885 408 Q CB 1.394 30.066 28.738 -0.110 0.000 1.241 408 Q HN -0.676 7.439 8.270 -0.162 0.058 0.461 409 I N -2.015 118.521 120.570 -0.056 0.000 2.194 409 I HA -0.319 3.921 4.170 -0.039 -0.093 0.246 409 I C -0.440 175.649 176.117 -0.046 0.000 1.093 409 I CA 2.597 63.871 61.300 -0.044 0.000 1.355 409 I CB -0.067 37.912 38.000 -0.035 0.000 1.046 409 I HN 0.275 8.453 8.210 -0.053 0.000 0.413 410 V N -0.562 119.323 119.914 -0.049 0.000 2.364 410 V HA -0.169 3.921 4.120 -0.051 0.000 0.252 410 V C -0.161 175.899 176.094 -0.057 0.000 1.075 410 V CA 1.164 63.438 62.300 -0.045 0.000 1.033 410 V CB -1.664 30.151 31.823 -0.013 0.000 1.116 410 V HN -0.551 7.608 8.190 -0.050 0.000 0.488 411 G N 5.361 114.126 108.800 -0.058 0.000 3.006 411 G HA2 -0.124 3.818 3.960 -0.029 0.000 0.195 411 G HA3 -0.124 3.785 3.960 -0.084 0.000 0.195 411 G C -1.331 173.553 174.900 -0.026 0.000 1.034 411 G CA 0.339 45.410 45.100 -0.049 0.000 0.807 411 G HN -0.399 7.857 8.290 -0.057 0.000 0.469 412 Q N -0.406 119.374 119.800 -0.034 0.000 2.619 412 Q HA 0.079 4.418 4.340 -0.001 0.000 0.230 412 Q C -0.953 175.040 176.000 -0.011 0.000 0.871 412 Q CA 0.375 56.168 55.803 -0.017 0.000 0.934 412 Q CB 2.683 31.405 28.738 -0.027 0.000 1.183 412 Q HN -0.397 7.845 8.270 -0.046 0.000 0.631 413 D N -2.117 118.270 120.400 -0.020 0.000 2.820 413 D HA 0.007 4.639 4.640 -0.014 0.000 0.244 413 D C -2.110 174.177 176.300 -0.022 0.000 1.106 413 D CA 0.724 54.714 54.000 -0.016 0.000 0.741 413 D CB 2.061 42.855 40.800 -0.009 0.000 2.042 413 D HN -0.505 7.751 8.370 -0.029 0.097 0.459 414 E N 1.076 121.263 120.200 -0.022 0.000 2.539 414 E HA 0.094 4.429 4.350 -0.026 0.000 0.215 414 E C 0.083 176.669 176.600 -0.024 0.000 0.965 414 E CA 0.380 56.766 56.400 -0.024 0.000 1.019 414 E CB 1.523 31.208 29.700 -0.026 0.000 1.059 414 E HN 0.316 8.665 8.360 -0.019 0.000 0.496 415 T N -4.693 109.848 114.554 -0.022 0.000 3.071 415 T HA 0.084 4.414 4.350 -0.033 0.000 0.239 415 T C 1.016 175.700 174.700 -0.026 0.000 0.997 415 T CA 0.863 62.947 62.100 -0.027 0.000 1.134 415 T CB 2.121 70.975 68.868 -0.024 0.000 0.928 415 T HN -0.405 8.238 8.240 -0.018 -0.413 0.453 416 D N 1.953 122.342 120.400 -0.019 0.000 4.137 416 D HA -0.410 4.278 4.640 -0.011 -0.055 0.214 416 D C -0.663 175.627 176.300 -0.017 0.000 1.236 416 D CA 3.044 57.035 54.000 -0.015 0.000 2.360 416 D CB -0.957 39.835 40.800 -0.014 0.000 1.205 416 D HN -0.113 8.693 8.370 -0.016 -0.445 0.406 417 D N -2.587 117.798 120.400 -0.025 0.000 2.006 417 D HA 0.046 4.672 4.640 -0.023 0.000 0.470 417 D C -0.972 175.301 176.300 -0.045 0.000 0.943 417 D CA 0.825 54.808 54.000 -0.028 0.000 0.970 417 D CB 2.373 43.160 40.800 -0.021 0.000 1.599 417 D HN 0.037 8.331 8.370 -0.030 0.058 0.516 418 R N -2.207 118.257 120.500 -0.060 0.000 2.747 418 R HA 0.487 4.765 4.340 -0.103 0.000 0.272 418 R C -3.178 173.048 176.300 -0.124 0.000 1.032 418 R CA -2.584 53.456 56.100 -0.101 0.000 0.896 418 R CB 0.343 30.576 30.300 -0.111 0.000 1.253 418 R HN -0.446 7.793 8.270 -0.052 0.000 0.461 419 P HA 0.047 4.396 4.420 -0.118 0.000 0.269 419 P C -0.657 176.568 177.300 -0.125 0.000 1.215 419 P CA -0.608 62.373 63.100 -0.198 0.000 0.780 419 P CB 0.681 32.166 31.700 -0.359 0.000 0.898 420 E N 0.174 120.365 120.200 -0.015 0.000 2.301 420 E HA -0.058 4.450 4.350 -0.015 -0.167 0.275 420 E C -0.737 175.958 176.600 0.159 0.000 1.030 420 E CA -0.691 55.725 56.400 0.025 0.000 0.852 420 E CB 1.356 31.052 29.700 -0.006 0.000 1.060 420 E HN -0.012 8.337 8.360 -0.018 0.000 0.401 421 C N 5.635 124.939 119.300 0.007 0.000 2.651 421 C HA 0.143 4.583 4.460 -0.032 0.000 0.410 421 C C 0.304 175.249 174.990 -0.075 0.000 1.372 421 C CA -1.781 57.167 59.018 -0.115 0.000 1.707 421 C CB -0.743 26.607 27.740 -0.650 0.000 2.501 421 C HN 0.523 8.560 8.230 -0.128 0.116 0.598 422 P HA -0.077 4.248 4.420 -0.159 0.000 0.228 422 P C -1.141 175.935 177.300 -0.372 0.000 1.151 422 P CA 1.996 64.935 63.100 -0.269 0.000 0.770 422 P CB -0.158 31.298 31.700 -0.407 0.000 0.786 423 Y N -3.590 116.656 120.300 -0.089 0.000 2.458 423 Y HA 0.048 4.574 4.550 -0.039 0.000 0.256 423 Y C 0.171 176.075 175.900 0.007 0.000 1.159 423 Y CA 0.035 58.098 58.100 -0.062 0.000 1.261 423 Y CB 0.852 39.207 38.460 -0.175 0.000 1.119 423 Y HN -0.712 7.497 8.280 0.014 0.080 0.524 424 G N -0.132 108.732 108.800 0.107 0.000 2.569 424 G HA2 -0.356 3.629 3.960 0.041 0.000 0.259 424 G HA3 -0.356 3.661 3.960 0.094 0.000 0.259 424 G C -1.646 173.375 174.900 0.202 0.000 1.263 424 G CA 0.001 45.161 45.100 0.100 0.000 0.928 424 G HN -0.071 8.055 8.290 0.033 0.184 0.572 425 P HA -0.026 4.556 4.420 0.271 0.000 0.236 425 P C -0.841 176.562 177.300 0.170 0.000 1.177 425 P CA 0.542 63.759 63.100 0.195 0.000 0.773 425 P CB 0.016 31.788 31.700 0.121 0.000 0.878 426 S N -1.404 114.403 115.700 0.178 0.000 2.631 426 S HA -0.032 4.530 4.470 0.153 0.000 0.217 426 S C 0.234 174.972 174.600 0.230 0.000 0.958 426 S CA -0.622 57.692 58.200 0.189 0.000 0.920 426 S CB -0.038 63.275 63.200 0.190 0.000 0.776 426 S HN -0.353 8.006 8.310 0.175 0.056 0.517 427 C N 4.167 123.588 119.300 0.201 0.000 2.648 427 C HA -0.150 4.162 4.460 -0.248 0.000 0.406 427 C C -0.196 174.739 174.990 -0.093 0.000 1.406 427 C CA 0.943 59.973 59.018 0.020 0.000 1.610 427 C CB -0.686 27.290 27.740 0.394 0.000 2.451 427 C HN -0.759 7.439 8.230 0.273 0.195 0.608 428 Y N 3.709 123.884 120.300 -0.207 0.000 2.524 428 Y HA 0.079 4.560 4.550 -0.116 0.000 0.266 428 Y C -0.721 175.041 175.900 -0.230 0.000 1.180 428 Y CA -2.830 55.159 58.100 -0.185 0.000 1.244 428 Y CB -1.093 37.261 38.460 -0.176 0.000 1.125 428 Y HN -0.124 7.304 8.280 -1.419 0.000 0.524 429 R N 2.612 122.829 120.500 -0.473 0.000 2.402 429 R HA -0.180 3.932 4.340 -0.380 0.000 0.331 429 R C -0.012 176.183 176.300 -0.175 0.000 1.040 429 R CA -0.620 55.226 56.100 -0.424 0.000 0.980 429 R CB -1.016 28.815 30.300 -0.781 0.000 0.967 429 R HN -0.523 7.290 8.270 -0.618 0.085 0.440 430 K N 5.251 125.589 120.400 -0.105 0.000 2.150 430 K HA -0.026 4.277 4.320 -0.028 0.000 0.261 430 K C -0.795 175.794 176.600 -0.018 0.000 1.127 430 K CA 0.257 56.520 56.287 -0.040 0.000 0.989 430 K CB -0.981 31.504 32.500 -0.025 0.000 1.475 430 K HN 0.298 8.480 8.250 -0.114 0.000 0.391 431 N N 3.588 122.301 118.700 0.021 0.000 2.666 431 N HA 0.220 4.980 4.740 0.034 0.000 0.260 431 N C -2.180 173.385 175.510 0.091 0.000 1.077 431 N CA -1.817 51.267 53.050 0.056 0.000 1.026 431 N CB 1.714 40.244 38.487 0.071 0.000 1.653 431 N HN -0.563 7.839 8.380 0.036 0.000 0.533 432 P HA -0.143 4.294 4.420 0.029 0.000 0.217 432 P C 0.630 177.972 177.300 0.070 0.000 1.150 432 P CA 2.232 65.360 63.100 0.046 0.000 0.832 432 P CB 0.557 32.274 31.700 0.028 0.000 0.787 433 Q N -2.510 117.344 119.800 0.089 0.000 2.124 433 Q HA -0.315 4.070 4.340 0.075 0.000 0.202 433 Q C 2.075 178.171 176.000 0.161 0.000 0.977 433 Q CA 2.987 58.852 55.803 0.103 0.000 0.850 433 Q CB -0.771 28.024 28.738 0.095 0.000 0.901 433 Q HN 0.011 8.315 8.270 0.082 0.015 0.429 434 H N -0.664 118.480 119.070 0.123 0.000 2.290 434 H HA -0.303 4.418 4.556 0.276 0.000 0.298 434 H C 2.182 177.698 175.328 0.313 0.000 1.087 434 H CA 3.499 59.668 56.048 0.201 0.000 1.291 434 H CB -0.416 29.398 29.762 0.088 0.000 1.369 434 H HN 0.057 8.391 8.280 0.249 0.096 0.492 435 K N -2.620 117.787 120.400 0.011 0.000 2.281 435 K HA -0.317 4.108 4.320 0.174 0.000 0.203 435 K C 2.106 178.743 176.600 0.062 0.000 1.046 435 K CA 3.006 59.308 56.287 0.024 0.000 0.938 435 K CB -0.316 32.145 32.500 -0.064 0.000 0.737 435 K HN -0.615 7.716 8.250 0.136 0.000 0.458 436 I N -2.146 118.456 120.570 0.053 0.000 2.480 436 I HA -0.381 3.807 4.170 0.031 0.000 0.251 436 I C 2.131 178.260 176.117 0.021 0.000 1.124 436 I CA 3.101 64.424 61.300 0.038 0.000 1.444 436 I CB -0.153 37.869 38.000 0.037 0.000 1.098 436 I HN -0.634 7.433 8.210 0.069 0.184 0.428 437 E N -1.579 118.646 120.200 0.042 0.000 2.170 437 E HA -0.150 4.151 4.350 -0.081 0.000 0.191 437 E C 0.335 176.814 176.600 -0.202 0.000 0.981 437 E CA 1.922 58.288 56.400 -0.057 0.000 0.830 437 E CB 0.944 30.637 29.700 -0.010 0.000 0.775 437 E HN -0.434 7.879 8.360 0.097 0.105 0.470 438 Y N -2.619 117.582 120.300 -0.164 0.000 2.457 438 Y HA 0.245 4.950 4.550 -0.151 -0.246 0.333 438 Y C -0.286 175.479 175.900 -0.226 0.000 1.119 438 Y CA -0.697 57.263 58.100 -0.233 0.000 1.143 438 Y CB 2.774 40.996 38.460 -0.397 0.000 1.230 438 Y HN -0.398 7.959 8.280 0.128 0.000 0.469 439 R N -0.366 120.097 120.500 -0.063 0.000 2.221 439 R HA 0.177 4.523 4.340 0.010 0.000 0.327 439 R C -0.681 175.523 176.300 -0.160 0.000 1.033 439 R CA -0.931 55.136 56.100 -0.054 0.000 0.887 439 R CB 0.725 31.007 30.300 -0.031 0.000 1.057 439 R HN 0.534 8.669 8.270 -0.042 0.109 0.455 440 H N 5.838 124.921 119.070 0.021 0.000 2.820 440 H HA 0.107 4.694 4.556 0.052 0.000 0.248 440 H C -1.004 174.341 175.328 0.029 0.000 1.714 440 H CA -0.900 55.168 56.048 0.032 0.000 1.334 440 H CB -1.004 28.773 29.762 0.024 0.000 1.693 440 H HN 0.598 8.988 8.280 0.183 0.000 0.548 441 N N 5.098 123.832 118.700 0.058 0.000 2.423 441 N HA -0.138 4.627 4.740 0.041 0.000 0.275 441 N C -0.576 174.968 175.510 0.056 0.000 1.283 441 N CA 0.588 53.664 53.050 0.043 0.000 0.932 441 N CB -0.323 38.173 38.487 0.015 0.000 1.185 441 N HN -0.379 7.978 8.380 0.007 0.027 0.483 442 T N 3.429 118.016 114.554 0.055 0.000 2.856 442 T HA 0.057 4.441 4.350 0.057 0.000 0.292 442 T C -0.498 174.220 174.700 0.031 0.000 0.980 442 T CA 0.065 62.194 62.100 0.049 0.000 1.091 442 T CB 0.707 69.603 68.868 0.046 0.000 0.936 442 T HN -0.016 8.256 8.240 0.053 0.000 0.503 443 L N 2.877 124.116 121.223 0.027 0.000 2.325 443 L HA 0.569 4.917 4.340 0.013 0.000 0.278 443 L C -0.728 176.150 176.870 0.014 0.000 1.023 443 L CA -3.746 51.105 54.840 0.017 0.000 0.811 443 L CB -1.056 41.012 42.059 0.015 0.000 1.249 443 L HN -0.230 8.020 8.230 0.033 0.000 0.431 444 P HA -0.146 4.279 4.420 0.008 0.000 0.216 444 P C 0.448 177.752 177.300 0.007 0.000 1.153 444 P CA 0.888 63.992 63.100 0.007 0.000 0.848 444 P CB 0.133 31.835 31.700 0.003 0.000 0.787 445 V N -2.515 117.402 119.914 0.005 0.000 3.473 445 V HA -0.378 3.744 4.120 0.002 0.000 0.186 445 V C -1.148 174.948 176.094 0.004 0.000 0.493 445 V CA 0.712 63.014 62.300 0.005 0.000 1.050 445 V CB -0.312 31.515 31.823 0.008 0.000 1.180 445 V HN -0.058 8.135 8.190 0.004 0.000 1.120 446 R N -0.294 120.208 120.500 0.002 0.000 2.532 446 R HA 0.059 4.401 4.340 0.003 0.000 0.272 446 R C -0.300 176.000 176.300 0.000 0.000 1.032 446 R CA -0.239 55.863 56.100 0.002 0.000 1.089 446 R CB 0.979 31.280 30.300 0.002 0.000 1.098 446 R HN -0.414 7.823 8.270 0.002 0.033 0.526 447 N N 0.883 119.584 118.700 0.001 0.000 2.976 447 N HA 0.160 4.899 4.740 -0.001 0.000 0.255 447 N C -0.780 174.730 175.510 -0.000 0.000 1.312 447 N CA -0.458 52.592 53.050 -0.000 0.000 0.897 447 N CB -0.787 37.700 38.487 -0.000 0.000 1.184 447 N HN 0.236 8.617 8.380 0.001 0.000 0.497 448 V N 0.000 119.914 119.914 -0.001 0.000 2.409 448 V HA 0.000 4.120 4.120 0.000 0.000 0.244 448 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 448 V CB 0.000 31.823 31.823 0.000 0.000 1.184 448 V HN 0.000 8.189 8.190 -0.001 0.000 0.556