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 2joa_1_A DATA FIRST_RESID 376 DATA SEQUENCE GSHMKKYIGI RMMSLTSSKA KELKDRHRDF PDVISGAYII EVIPDTPAEA DATA SEQUENCE GGLKENDVII SINGQSVVSA NDVSDVIKRE STLNMVVRRG NEDIMITVIP DATA SEQUENCE EEIDP 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 376 G HA2 0.000 nan 3.960 nan 0.000 0.244 376 G HA3 0.000 3.936 3.960 -0.041 0.000 0.244 376 G C 0.000 174.838 174.900 -0.104 0.000 0.946 376 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 377 S N 1.709 117.315 115.700 -0.157 0.000 4.772 377 S HA -0.030 4.264 4.470 -0.295 0.000 0.177 377 S C -0.598 173.746 174.600 -0.425 0.000 1.117 377 S CA 0.147 58.129 58.200 -0.364 0.000 1.250 377 S CB 1.097 63.996 63.200 -0.503 0.000 1.749 377 S HN 0.277 8.522 8.310 -0.108 0.000 0.589 378 H N -0.061 119.015 119.070 0.009 0.000 2.887 378 H HA 0.206 4.770 4.556 0.013 0.000 0.300 378 H C -1.328 174.009 175.328 0.014 0.000 1.038 378 H CA -0.067 55.988 56.048 0.012 0.000 1.352 378 H CB -0.202 29.566 29.762 0.010 0.000 1.473 378 H HN 0.056 8.235 8.280 -0.168 0.000 0.503 379 M N 2.960 122.629 119.600 0.114 0.000 2.682 379 M HA 0.141 4.666 4.480 0.076 0.000 0.272 379 M C -1.743 174.597 176.300 0.067 0.000 1.232 379 M CA -0.080 55.264 55.300 0.073 0.000 0.849 379 M CB 3.231 35.857 32.600 0.043 0.000 1.695 379 M HN -0.063 8.293 8.290 0.110 0.000 0.481 380 K N 1.321 121.753 120.400 0.052 0.000 6.228 380 K HA -0.331 4.010 4.320 0.035 0.000 0.581 380 K C -0.871 175.773 176.600 0.074 0.000 1.437 380 K CA 0.600 56.917 56.287 0.051 0.000 1.549 380 K CB -0.577 31.953 32.500 0.050 0.000 1.807 380 K HN 0.391 8.667 8.250 0.044 0.000 0.358 381 K N 1.204 121.641 120.400 0.061 0.000 2.233 381 K HA -0.018 4.362 4.320 0.100 0.000 0.239 381 K C -0.251 176.425 176.600 0.127 0.000 1.064 381 K CA 0.265 56.603 56.287 0.085 0.000 0.884 381 K CB 0.993 33.525 32.500 0.053 0.000 1.166 381 K HN 0.023 8.297 8.250 0.040 0.000 0.512 382 Y N -1.358 118.945 120.300 0.006 0.000 2.361 382 Y HA 0.202 4.755 4.550 0.004 0.000 0.328 382 Y C -0.818 175.083 175.900 0.001 0.000 1.044 382 Y CA -0.147 57.955 58.100 0.004 0.000 1.085 382 Y CB 2.875 41.339 38.460 0.005 0.000 1.194 382 Y HN 0.315 8.701 8.280 0.177 0.000 0.438 383 I N 1.722 122.225 120.570 -0.112 0.000 4.181 383 I HA 0.379 4.594 4.170 0.075 0.000 0.331 383 I C -0.442 175.670 176.117 -0.008 0.000 1.312 383 I CA -0.775 60.514 61.300 -0.018 0.000 1.146 383 I CB 0.835 38.797 38.000 -0.063 0.000 1.074 383 I HN 0.280 8.239 8.210 -0.419 0.000 0.402 384 G N 0.839 109.514 108.800 -0.209 0.000 2.368 384 G HA2 -0.290 3.679 3.960 0.016 0.000 0.290 384 G HA3 -0.290 3.806 3.960 0.227 0.000 0.290 384 G C -1.630 173.237 174.900 -0.056 0.000 1.098 384 G CA 0.477 45.585 45.100 0.013 0.000 1.073 384 G HN 0.018 7.835 8.290 -0.788 0.000 0.511 385 I N -2.578 117.899 120.570 -0.154 0.000 2.882 385 I HA 0.447 4.711 4.170 -0.057 -0.128 0.298 385 I C -2.442 173.612 176.117 -0.106 0.000 1.462 385 I CA -1.628 59.615 61.300 -0.095 0.000 1.000 385 I CB 3.565 41.517 38.000 -0.080 0.000 1.340 385 I HN -0.575 7.461 8.210 -0.289 0.000 0.462 386 R N 5.974 126.435 120.500 -0.066 0.000 2.338 386 R HA 0.489 4.793 4.340 -0.061 0.000 0.317 386 R C -1.749 174.530 176.300 -0.035 0.000 0.968 386 R CA -1.069 55.003 56.100 -0.046 0.000 0.849 386 R CB 2.036 32.326 30.300 -0.016 0.000 1.128 386 R HN 0.559 8.797 8.270 -0.053 0.000 0.448 387 M N 0.722 120.306 119.600 -0.026 0.000 2.518 387 M HA 0.989 5.648 4.480 0.007 -0.174 0.300 387 M C -1.211 175.104 176.300 0.026 0.000 1.175 387 M CA -1.235 54.063 55.300 -0.004 0.000 0.890 387 M CB 4.060 36.642 32.600 -0.029 0.000 1.710 387 M HN 0.297 8.567 8.290 -0.034 0.000 0.453 388 M N -1.528 118.115 119.600 0.072 0.000 2.690 388 M HA 0.558 5.052 4.480 0.024 0.000 0.302 388 M C -1.489 174.836 176.300 0.041 0.000 1.234 388 M CA -1.573 53.758 55.300 0.052 0.000 0.853 388 M CB 3.746 36.380 32.600 0.056 0.000 1.748 388 M HN 0.684 9.046 8.290 0.120 0.000 0.469 389 S N 1.173 116.879 115.700 0.010 0.000 2.416 389 S HA 0.109 4.624 4.470 0.005 -0.042 0.287 389 S C -0.093 174.496 174.600 -0.018 0.000 1.139 389 S CA -0.810 57.389 58.200 -0.002 0.000 1.058 389 S CB 0.006 63.201 63.200 -0.009 0.000 0.967 389 S HN 0.321 8.632 8.310 0.002 0.000 0.495 390 L N 7.770 128.982 121.223 -0.018 0.000 2.737 390 L HA -0.151 4.137 4.340 -0.087 0.000 0.288 390 L C -0.870 175.968 176.870 -0.053 0.000 1.185 390 L CA 0.201 55.009 54.840 -0.053 0.000 1.127 390 L CB -1.332 40.695 42.059 -0.052 0.000 1.432 390 L HN -0.100 8.131 8.230 0.001 0.000 0.449 391 T N 4.878 119.397 114.554 -0.058 0.000 2.788 391 T HA 0.002 4.331 4.350 -0.036 0.000 0.287 391 T C 1.179 175.849 174.700 -0.049 0.000 1.007 391 T CA -0.929 61.143 62.100 -0.046 0.000 1.005 391 T CB 2.208 71.050 68.868 -0.043 0.000 1.012 391 T HN -0.341 7.857 8.240 -0.069 0.000 0.530 392 S N 3.314 118.992 115.700 -0.037 0.000 2.392 392 S HA -0.287 4.164 4.470 -0.031 0.000 0.232 392 S C 1.899 176.476 174.600 -0.038 0.000 1.041 392 S CA 3.864 62.045 58.200 -0.032 0.000 1.026 392 S CB -0.204 62.982 63.200 -0.023 0.000 0.845 392 S HN 0.520 8.812 8.310 -0.031 0.000 0.465 393 S N 0.413 116.088 115.700 -0.043 0.000 2.335 393 S HA -0.241 4.207 4.470 -0.037 0.000 0.216 393 S C 1.679 176.239 174.600 -0.066 0.000 1.032 393 S CA 2.807 60.979 58.200 -0.047 0.000 1.000 393 S CB -0.519 62.655 63.200 -0.045 0.000 0.928 393 S HN -0.608 7.658 8.310 -0.041 0.019 0.434 394 K N 1.589 121.934 120.400 -0.091 0.000 2.032 394 K HA -0.284 3.952 4.320 -0.139 0.000 0.209 394 K C 2.095 178.609 176.600 -0.144 0.000 1.048 394 K CA 3.312 59.515 56.287 -0.140 0.000 0.927 394 K CB -0.101 32.288 32.500 -0.186 0.000 0.712 394 K HN -0.151 8.049 8.250 -0.083 0.000 0.441 395 A N -2.519 120.230 122.820 -0.119 0.000 1.948 395 A HA -0.276 3.955 4.320 -0.149 0.000 0.220 395 A C 2.061 179.602 177.584 -0.072 0.000 1.177 395 A CA 3.234 55.207 52.037 -0.107 0.000 0.636 395 A CB -0.745 18.211 19.000 -0.074 0.000 0.815 395 A HN 0.475 8.459 8.150 -0.102 0.105 0.449 396 K N -2.840 117.530 120.400 -0.050 0.000 2.243 396 K HA -0.221 4.094 4.320 -0.009 0.000 0.201 396 K C 1.962 178.551 176.600 -0.017 0.000 1.051 396 K CA 2.466 58.740 56.287 -0.023 0.000 0.970 396 K CB -0.007 32.483 32.500 -0.018 0.000 0.755 396 K HN -0.613 7.504 8.250 -0.055 0.100 0.465 397 E N 0.726 120.901 120.200 -0.042 0.000 2.153 397 E HA -0.282 4.057 4.350 -0.018 0.000 0.194 397 E C 2.428 179.020 176.600 -0.014 0.000 0.988 397 E CA 3.225 59.603 56.400 -0.036 0.000 0.811 397 E CB -0.186 29.474 29.700 -0.068 0.000 0.746 397 E HN -0.284 7.928 8.360 -0.062 0.111 0.466 398 L N -1.680 119.525 121.223 -0.030 0.000 2.056 398 L HA -0.368 4.005 4.340 0.055 0.000 0.207 398 L C 2.013 178.984 176.870 0.168 0.000 1.078 398 L CA 2.944 57.809 54.840 0.042 0.000 0.749 398 L CB -0.237 41.775 42.059 -0.079 0.000 0.901 398 L HN -0.033 8.137 8.230 -0.074 0.016 0.433 399 K N -1.366 119.107 120.400 0.122 0.000 2.152 399 K HA -0.329 4.122 4.320 0.219 0.000 0.206 399 K C 2.434 179.100 176.600 0.110 0.000 1.048 399 K CA 3.304 59.677 56.287 0.143 0.000 0.933 399 K CB -0.445 32.109 32.500 0.089 0.000 0.721 399 K HN -0.671 7.614 8.250 0.057 0.000 0.447 400 D N -1.947 118.499 120.400 0.077 0.000 2.149 400 D HA -0.131 4.540 4.640 0.052 0.000 0.201 400 D C 1.529 177.875 176.300 0.078 0.000 0.972 400 D CA 2.378 56.413 54.000 0.059 0.000 0.835 400 D CB -0.015 40.806 40.800 0.035 0.000 0.966 400 D HN -0.560 7.739 8.370 0.061 0.107 0.476 401 R N -2.157 118.406 120.500 0.105 0.000 2.043 401 R HA -0.030 4.372 4.340 0.103 0.000 0.221 401 R C 1.256 177.694 176.300 0.231 0.000 1.196 401 R CA 2.141 58.322 56.100 0.135 0.000 0.949 401 R CB 1.009 31.373 30.300 0.107 0.000 0.838 401 R HN -0.645 7.598 8.270 0.101 0.088 0.446 402 H N 0.830 119.971 119.070 0.118 0.000 2.787 402 H HA 0.108 4.690 4.556 0.042 0.000 0.275 402 H C -0.694 174.686 175.328 0.088 0.000 1.183 402 H CA -1.243 54.864 56.048 0.099 0.000 1.290 402 H CB 0.272 30.129 29.762 0.158 0.000 1.438 402 H HN -0.069 8.419 8.280 0.347 0.000 0.487 403 R N 8.187 128.707 120.500 0.034 0.000 4.556 403 R HA -0.107 4.280 4.340 0.079 0.000 0.197 403 R C -0.911 175.342 176.300 -0.080 0.000 1.791 403 R CA 0.555 56.662 56.100 0.011 0.000 1.526 403 R CB -1.931 28.367 30.300 -0.002 0.000 1.410 403 R HN 0.449 8.715 8.270 -0.007 0.000 0.826 404 D N 0.946 121.261 120.400 -0.142 0.000 2.563 404 D HA 0.087 4.629 4.640 -0.164 0.000 0.256 404 D C -1.400 174.712 176.300 -0.313 0.000 1.400 404 D CA 0.367 54.209 54.000 -0.263 0.000 0.800 404 D CB 1.223 41.776 40.800 -0.411 0.000 1.145 404 D HN -0.139 8.111 8.370 -0.071 0.078 0.501 405 F N 0.225 120.198 119.950 0.040 0.000 2.470 405 F HA 0.372 4.928 4.527 0.048 0.000 0.329 405 F C -1.660 174.159 175.800 0.031 0.000 1.072 405 F CA -2.884 55.145 58.000 0.048 0.000 0.989 405 F CB 0.439 39.481 39.000 0.070 0.000 1.193 405 F HN -0.814 7.564 8.300 0.129 0.000 0.481 406 P HA -0.110 4.368 4.420 0.097 0.000 0.273 406 P C -0.969 176.398 177.300 0.112 0.000 1.252 406 P CA -0.377 62.804 63.100 0.135 0.000 0.809 406 P CB 0.726 32.496 31.700 0.117 0.000 1.017 407 D N -2.639 117.802 120.400 0.070 0.000 2.460 407 D HA 0.051 4.726 4.640 0.058 0.000 0.229 407 D C -0.509 175.814 176.300 0.038 0.000 1.170 407 D CA -0.353 53.678 54.000 0.051 0.000 0.827 407 D CB -0.138 40.684 40.800 0.037 0.000 0.973 407 D HN -0.100 8.305 8.370 0.060 0.000 0.496 408 V N -2.043 117.896 119.914 0.040 0.000 3.211 408 V HA 0.336 4.467 4.120 0.018 0.000 0.319 408 V C -0.360 175.740 176.094 0.009 0.000 1.096 408 V CA -1.757 60.557 62.300 0.023 0.000 1.029 408 V CB 2.302 34.139 31.823 0.024 0.000 1.137 408 V HN -0.449 7.677 8.190 0.057 0.099 0.453 409 I N -6.307 114.262 120.570 -0.002 0.000 4.026 409 I HA 0.309 4.463 4.170 -0.026 0.000 0.324 409 I C -1.628 174.478 176.117 -0.018 0.000 1.474 409 I CA -0.806 60.484 61.300 -0.016 0.000 1.107 409 I CB -0.477 37.515 38.000 -0.014 0.000 1.345 409 I HN -0.007 8.204 8.210 0.002 0.000 0.531 410 S N 0.133 115.827 115.700 -0.011 0.000 2.482 410 S HA 0.261 4.724 4.470 -0.012 0.000 0.303 410 S C -0.780 173.815 174.600 -0.008 0.000 1.091 410 S CA -1.336 56.858 58.200 -0.009 0.000 1.057 410 S CB 2.121 65.320 63.200 -0.003 0.000 1.031 410 S HN -0.604 7.703 8.310 -0.005 0.000 0.485 411 G N 1.045 109.840 108.800 -0.008 0.000 2.339 411 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.381 411 G HA3 -0.179 3.839 3.960 -0.006 -0.062 0.381 411 G C -3.203 171.697 174.900 -0.000 0.000 1.400 411 G CA 0.266 45.363 45.100 -0.005 0.000 1.002 411 G HN 0.563 8.738 8.290 -0.009 0.110 0.633 412 A N -0.505 122.317 122.820 0.004 0.000 2.312 412 A HA 0.635 5.083 4.320 0.028 -0.111 0.326 412 A C -2.296 175.310 177.584 0.038 0.000 1.172 412 A CA -1.916 50.131 52.037 0.018 0.000 0.821 412 A CB 3.011 22.011 19.000 -0.001 0.000 1.166 412 A HN -0.161 7.987 8.150 -0.002 0.000 0.493 413 Y N 4.316 124.574 120.300 -0.070 0.000 2.330 413 Y HA 0.266 4.763 4.550 -0.088 0.000 0.336 413 Y C -1.710 174.158 175.900 -0.053 0.000 1.036 413 Y CA -1.365 56.687 58.100 -0.079 0.000 1.125 413 Y CB 2.359 40.758 38.460 -0.102 0.000 1.194 413 Y HN 0.035 8.405 8.280 0.151 0.000 0.469 414 I N 7.197 127.374 120.570 -0.654 0.000 2.416 414 I HA -0.209 3.822 4.170 -0.232 0.000 0.288 414 I C -1.048 174.732 176.117 -0.561 0.000 1.051 414 I CA 1.284 62.307 61.300 -0.463 0.000 1.375 414 I CB -0.286 37.513 38.000 -0.335 0.000 1.407 414 I HN -0.342 7.414 8.210 -0.758 0.000 0.516 415 I N 5.739 126.213 120.570 -0.160 0.000 2.834 415 I HA -0.115 4.127 4.170 0.120 0.000 0.239 415 I C -0.420 175.683 176.117 -0.024 0.000 1.073 415 I CA 1.582 62.886 61.300 0.008 0.000 1.459 415 I CB 1.282 39.332 38.000 0.083 0.000 1.288 415 I HN 0.742 8.794 8.210 -0.103 0.097 0.455 416 E N -4.065 116.119 120.200 -0.028 0.000 2.390 416 E HA 0.287 4.622 4.350 -0.026 0.000 0.277 416 E C -2.116 174.468 176.600 -0.027 0.000 0.939 416 E CA -1.113 55.274 56.400 -0.020 0.000 0.769 416 E CB 2.862 32.563 29.700 0.002 0.000 1.251 416 E HN -0.737 7.605 8.360 -0.029 0.000 0.450 417 V N 1.119 121.021 119.914 -0.019 0.000 2.656 417 V HA 0.294 4.403 4.120 -0.018 0.000 0.307 417 V C -0.388 175.710 176.094 0.006 0.000 1.051 417 V CA -2.286 60.006 62.300 -0.013 0.000 0.893 417 V CB 2.054 33.866 31.823 -0.019 0.000 0.999 417 V HN -0.024 8.157 8.190 -0.015 0.000 0.426 418 I N 6.683 127.266 120.570 0.022 0.000 2.496 418 I HA 0.149 4.337 4.170 0.030 0.000 0.285 418 I C -1.244 174.891 176.117 0.030 0.000 1.080 418 I CA -3.326 57.996 61.300 0.036 0.000 1.404 418 I CB 0.073 38.115 38.000 0.069 0.000 1.403 418 I HN -0.207 8.016 8.210 0.022 0.000 0.539 419 P HA -0.134 4.294 4.420 0.014 0.000 0.224 419 P C -1.172 176.139 177.300 0.020 0.000 1.142 419 P CA 1.225 64.335 63.100 0.017 0.000 0.778 419 P CB 0.276 31.984 31.700 0.014 0.000 0.764 420 D N -2.534 117.883 120.400 0.028 0.000 2.443 420 D HA 0.159 4.812 4.640 0.021 0.000 0.281 420 D C -0.631 175.696 176.300 0.045 0.000 1.210 420 D CA -0.444 53.572 54.000 0.028 0.000 0.875 420 D CB 0.129 40.940 40.800 0.019 0.000 1.125 420 D HN -0.340 7.971 8.370 0.036 0.080 0.503 421 T N -2.318 112.263 114.554 0.045 0.000 2.786 421 T HA 0.398 4.791 4.350 0.073 0.000 0.316 421 T C -1.807 172.917 174.700 0.041 0.000 1.503 421 T CA -2.342 59.796 62.100 0.063 0.000 1.019 421 T CB 1.070 69.993 68.868 0.092 0.000 1.415 421 T HN -0.747 7.513 8.240 0.033 0.000 0.496 422 P HA -0.142 4.290 4.420 0.021 0.000 0.219 422 P C 0.035 177.343 177.300 0.013 0.000 1.146 422 P CA 2.023 65.138 63.100 0.025 0.000 0.808 422 P CB -0.157 31.560 31.700 0.028 0.000 0.779 423 A N -1.338 121.488 122.820 0.011 0.000 1.865 423 A HA -0.399 3.915 4.320 -0.009 0.000 0.217 423 A C 1.450 179.032 177.584 -0.003 0.000 1.191 423 A CA 3.766 55.801 52.037 -0.004 0.000 0.623 423 A CB -0.816 18.175 19.000 -0.014 0.000 0.826 423 A HN -0.166 7.958 8.150 0.021 0.038 0.444 424 E N -1.814 118.388 120.200 0.003 0.000 2.152 424 E HA -0.277 4.072 4.350 -0.003 0.000 0.192 424 E C 1.856 178.459 176.600 0.004 0.000 0.983 424 E CA 2.288 58.689 56.400 0.002 0.000 0.818 424 E CB 0.095 29.799 29.700 0.006 0.000 0.758 424 E HN -0.376 7.990 8.360 0.009 0.000 0.467 425 A N -2.187 120.637 122.820 0.007 0.000 1.970 425 A HA -0.059 4.264 4.320 0.005 0.000 0.216 425 A C 1.861 179.448 177.584 0.004 0.000 1.170 425 A CA 1.779 53.820 52.037 0.006 0.000 0.645 425 A CB -0.331 18.674 19.000 0.009 0.000 0.816 425 A HN -0.378 7.682 8.150 0.010 0.096 0.447 426 G N -2.973 105.829 108.800 0.003 0.000 2.408 426 G HA2 -0.158 3.803 3.960 0.002 0.000 0.217 426 G HA3 -0.158 3.829 3.960 -0.000 -0.027 0.217 426 G C 0.133 175.032 174.900 -0.001 0.000 1.150 426 G CA 0.048 45.148 45.100 0.001 0.000 0.776 426 G HN 0.196 8.270 8.290 0.003 0.218 0.542 427 G N -0.695 108.104 108.800 -0.002 0.000 2.157 427 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.114 427 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.114 427 G C -0.764 174.132 174.900 -0.005 0.000 1.041 427 G CA -0.506 44.592 45.100 -0.003 0.000 0.714 427 G HN -0.662 7.626 8.290 -0.003 0.000 0.492 428 L N -2.787 118.430 121.223 -0.010 0.000 2.874 428 L HA 0.203 4.535 4.340 -0.013 0.000 0.229 428 L C -0.489 176.370 176.870 -0.019 0.000 1.200 428 L CA -1.130 53.700 54.840 -0.016 0.000 0.976 428 L CB 0.430 42.474 42.059 -0.024 0.000 1.887 428 L HN -0.750 7.475 8.230 -0.009 0.000 0.543 429 K N -2.554 117.827 120.400 -0.031 0.000 2.607 429 K HA 0.036 4.339 4.320 -0.028 0.000 0.287 429 K C -1.549 175.011 176.600 -0.066 0.000 0.996 429 K CA -0.303 55.963 56.287 -0.035 0.000 0.876 429 K CB 2.693 35.180 32.500 -0.021 0.000 1.496 429 K HN -0.072 8.154 8.250 -0.040 0.000 0.415 430 E N -0.115 120.045 120.200 -0.066 0.000 2.320 430 E HA -0.035 4.225 4.350 -0.151 0.000 0.234 430 E C -1.611 174.910 176.600 -0.131 0.000 1.290 430 E CA 0.540 56.875 56.400 -0.108 0.000 1.545 430 E CB -0.944 28.716 29.700 -0.066 0.000 1.379 430 E HN 0.327 8.661 8.360 -0.043 0.000 0.437 431 N N -0.959 117.670 118.700 -0.118 0.000 2.361 431 N HA 0.120 4.800 4.740 -0.100 0.000 0.253 431 N C -1.723 173.783 175.510 -0.006 0.000 1.413 431 N CA -0.072 52.941 53.050 -0.062 0.000 0.821 431 N CB 1.060 39.554 38.487 0.011 0.000 1.380 431 N HN -0.812 7.408 8.380 -0.100 0.100 0.493 432 D N -1.851 118.493 120.400 -0.093 0.000 2.687 432 D HA 0.298 5.021 4.640 0.139 0.000 0.264 432 D C -2.295 173.955 176.300 -0.082 0.000 1.091 432 D CA -0.651 53.350 54.000 0.001 0.000 1.123 432 D CB 3.580 44.380 40.800 0.000 0.000 1.407 432 D HN -0.795 7.457 8.370 -0.196 0.000 0.591 433 V N -0.863 119.054 119.914 0.005 0.000 2.569 433 V HA 0.538 4.737 4.120 -0.084 -0.129 0.301 433 V C -0.701 175.390 176.094 -0.005 0.000 1.044 433 V CA -0.531 61.753 62.300 -0.026 0.000 0.874 433 V CB 2.316 34.123 31.823 -0.026 0.000 1.002 433 V HN 0.264 8.496 8.190 0.070 0.000 0.424 434 I N 4.763 125.320 120.570 -0.022 0.000 2.823 434 I HA -0.023 4.143 4.170 -0.006 0.000 0.290 434 I C 0.689 176.805 176.117 -0.000 0.000 1.091 434 I CA 0.685 61.978 61.300 -0.011 0.000 1.365 434 I CB 0.543 38.530 38.000 -0.021 0.000 1.427 434 I HN 0.389 8.576 8.210 -0.040 0.000 0.583 435 I N -3.834 116.738 120.570 0.003 0.000 4.505 435 I HA 0.384 4.556 4.170 0.004 0.000 0.294 435 I C -1.617 174.503 176.117 0.004 0.000 1.144 435 I CA 0.425 61.729 61.300 0.007 0.000 1.325 435 I CB 2.578 40.587 38.000 0.015 0.000 1.663 435 I HN 0.315 8.526 8.210 0.002 0.000 0.454 436 S N 0.067 115.770 115.700 0.004 0.000 2.638 436 S HA 0.772 5.409 4.470 0.002 -0.166 0.302 436 S C -1.675 172.926 174.600 0.000 0.000 1.096 436 S CA -2.110 56.092 58.200 0.003 0.000 0.953 436 S CB 3.372 66.575 63.200 0.005 0.000 1.107 436 S HN -0.429 7.884 8.310 0.006 0.000 0.503 437 I N 1.206 121.776 120.570 -0.000 0.000 2.651 437 I HA 0.169 4.412 4.170 -0.002 -0.074 0.287 437 I C -1.727 174.389 176.117 -0.001 0.000 1.244 437 I CA 0.002 61.301 61.300 -0.002 0.000 1.061 437 I CB 3.422 41.420 38.000 -0.004 0.000 1.286 437 I HN -0.349 7.861 8.210 0.001 0.000 0.434 438 N N 7.349 126.049 118.700 -0.000 0.000 2.707 438 N HA -0.350 4.390 4.740 0.001 0.000 0.253 438 N C 0.134 175.644 175.510 0.001 0.000 0.998 438 N CA 0.341 53.392 53.050 0.001 0.000 0.751 438 N CB -1.924 36.563 38.487 0.001 0.000 0.920 438 N HN 0.644 8.936 8.380 -0.000 0.088 0.539 439 G N -5.437 103.364 108.800 0.002 0.000 2.289 439 G HA2 -0.550 3.412 3.960 0.003 0.000 0.280 439 G HA3 -0.550 3.411 3.960 0.002 0.000 0.280 439 G C -1.536 173.366 174.900 0.002 0.000 1.089 439 G CA 0.405 45.507 45.100 0.002 0.000 0.939 439 G HN 0.419 8.707 8.290 0.002 0.004 0.499 440 Q N -2.195 117.606 119.800 0.002 0.000 2.501 440 Q HA 0.230 4.571 4.340 0.002 0.000 0.288 440 Q C -1.644 174.357 176.000 0.002 0.000 1.051 440 Q CA -1.862 53.941 55.803 0.001 0.000 0.788 440 Q CB 3.795 32.533 28.738 0.001 0.000 1.469 440 Q HN -0.293 7.978 8.270 0.002 0.000 0.416 441 S N 1.628 117.329 115.700 0.002 0.000 2.498 441 S HA 0.339 4.913 4.470 0.003 -0.102 0.324 441 S C -0.850 173.751 174.600 0.001 0.000 1.071 441 S CA -0.756 57.445 58.200 0.002 0.000 1.113 441 S CB 0.574 63.775 63.200 0.003 0.000 0.976 441 S HN 0.221 8.532 8.310 0.001 0.000 0.462 442 V N 5.786 125.700 119.914 0.000 0.000 2.716 442 V HA 0.157 4.275 4.120 -0.002 0.000 0.304 442 V C 0.015 176.108 176.094 -0.002 0.000 1.053 442 V CA -1.953 60.346 62.300 -0.002 0.000 0.984 442 V CB 0.861 32.682 31.823 -0.004 0.000 1.021 442 V HN 0.947 9.028 8.190 0.001 0.109 0.467 443 V N -3.119 116.793 119.914 -0.003 0.000 3.165 443 V HA 0.277 4.468 4.120 -0.004 -0.073 0.231 443 V C -0.697 175.394 176.094 -0.005 0.000 1.365 443 V CA 0.451 62.749 62.300 -0.004 0.000 1.286 443 V CB 1.391 33.212 31.823 -0.004 0.000 1.081 443 V HN 0.187 8.375 8.190 -0.004 0.000 0.477 444 S N -1.269 114.428 115.700 -0.005 0.000 2.704 444 S HA 0.383 4.851 4.470 -0.003 0.000 0.296 444 S C 0.669 175.267 174.600 -0.004 0.000 1.138 444 S CA -2.015 56.182 58.200 -0.005 0.000 0.875 444 S CB 2.992 66.188 63.200 -0.007 0.000 1.151 444 S HN -1.006 7.437 8.310 -0.005 -0.136 0.500 445 A N 1.554 124.372 122.820 -0.003 0.000 1.908 445 A HA -0.330 3.985 4.320 -0.008 0.000 0.218 445 A C 1.297 178.874 177.584 -0.011 0.000 1.181 445 A CA 3.302 55.335 52.037 -0.006 0.000 0.627 445 A CB -0.615 18.383 19.000 -0.004 0.000 0.818 445 A HN 0.738 8.888 8.150 -0.001 0.000 0.445 446 N N -4.987 113.708 118.700 -0.009 0.000 2.272 446 N HA -0.330 4.404 4.740 -0.010 0.000 0.185 446 N C 1.910 177.415 175.510 -0.008 0.000 1.014 446 N CA 2.964 56.009 53.050 -0.009 0.000 0.870 446 N CB -1.240 37.243 38.487 -0.007 0.000 0.975 446 N HN 0.397 8.767 8.380 -0.008 0.006 0.433 447 D N -0.480 119.916 120.400 -0.007 0.000 2.162 447 D HA -0.038 4.784 4.640 -0.005 -0.185 0.203 447 D C 1.762 178.057 176.300 -0.008 0.000 0.967 447 D CA 3.166 57.162 54.000 -0.007 0.000 0.840 447 D CB 0.614 41.411 40.800 -0.005 0.000 0.972 447 D HN -0.350 7.863 8.370 -0.007 0.153 0.482 448 V N -0.197 119.710 119.914 -0.012 0.000 2.358 448 V HA -0.396 3.716 4.120 -0.014 0.000 0.246 448 V C 1.663 177.745 176.094 -0.019 0.000 1.047 448 V CA 3.365 65.656 62.300 -0.016 0.000 1.035 448 V CB -0.739 31.072 31.823 -0.021 0.000 0.658 448 V HN -0.888 7.193 8.190 -0.011 0.102 0.452 449 S N 0.499 116.187 115.700 -0.020 0.000 2.365 449 S HA -0.406 4.045 4.470 -0.032 0.000 0.221 449 S C 1.739 176.332 174.600 -0.013 0.000 1.037 449 S CA 4.268 62.454 58.200 -0.022 0.000 1.060 449 S CB -0.262 62.925 63.200 -0.020 0.000 0.974 449 S HN 0.249 8.547 8.310 -0.019 0.000 0.427 450 D N -0.032 120.363 120.400 -0.007 0.000 2.172 450 D HA -0.313 4.327 4.640 0.001 0.000 0.196 450 D C 2.400 178.699 176.300 -0.001 0.000 0.999 450 D CA 2.830 56.828 54.000 -0.002 0.000 0.856 450 D CB -0.673 40.127 40.800 -0.001 0.000 0.934 450 D HN -0.572 7.793 8.370 -0.008 0.000 0.453 451 V N -0.136 119.776 119.914 -0.004 0.000 2.307 451 V HA -0.387 3.732 4.120 -0.001 0.000 0.245 451 V C 2.105 178.197 176.094 -0.003 0.000 1.045 451 V CA 2.761 65.059 62.300 -0.003 0.000 1.024 451 V CB -0.680 31.139 31.823 -0.006 0.000 0.651 451 V HN -0.914 7.166 8.190 -0.007 0.106 0.449 452 I N -3.090 117.475 120.570 -0.008 0.000 2.361 452 I HA -0.441 3.726 4.170 -0.005 0.000 0.251 452 I C 1.145 177.265 176.117 0.004 0.000 1.133 452 I CA 3.773 65.069 61.300 -0.007 0.000 1.413 452 I CB -0.457 37.531 38.000 -0.020 0.000 1.073 452 I HN -0.365 7.759 8.210 -0.012 0.079 0.424 453 K N -4.506 115.897 120.400 0.006 0.000 2.361 453 K HA -0.045 4.289 4.320 0.022 0.000 0.194 453 K C 0.808 177.418 176.600 0.016 0.000 1.032 453 K CA 1.216 57.513 56.287 0.016 0.000 1.048 453 K CB 0.070 32.581 32.500 0.018 0.000 0.842 453 K HN -0.354 7.781 8.250 0.001 0.116 0.526 454 R N -0.609 119.897 120.500 0.010 0.000 2.105 454 R HA -0.019 4.329 4.340 0.012 0.000 0.214 454 R C 0.258 176.563 176.300 0.008 0.000 1.091 454 R CA 1.306 57.412 56.100 0.010 0.000 1.007 454 R CB 1.601 31.904 30.300 0.006 0.000 0.912 454 R HN -0.226 7.803 8.270 0.006 0.245 0.450 455 E N -0.212 119.992 120.200 0.006 0.000 2.151 455 E HA 0.250 4.603 4.350 0.005 0.000 0.275 455 E C -1.041 175.562 176.600 0.005 0.000 0.936 455 E CA -1.229 55.174 56.400 0.005 0.000 0.777 455 E CB 1.268 30.969 29.700 0.003 0.000 1.108 455 E HN 0.121 8.362 8.360 0.005 0.122 0.401 456 S N 1.743 117.446 115.700 0.005 0.000 2.387 456 S HA -0.259 4.216 4.470 0.007 0.000 0.226 456 S C -0.828 173.774 174.600 0.004 0.000 1.026 456 S CA 2.726 60.929 58.200 0.005 0.000 0.972 456 S CB 0.479 63.680 63.200 0.002 0.000 0.814 456 S HN 0.409 8.722 8.310 0.005 0.000 0.477 457 T N -1.508 113.047 114.554 0.003 0.000 2.749 457 T HA 0.095 4.446 4.350 0.002 0.000 0.287 457 T C -1.040 173.661 174.700 0.001 0.000 0.970 457 T CA -1.355 60.746 62.100 0.002 0.000 0.980 457 T CB 0.169 69.037 68.868 0.001 0.000 0.924 457 T HN -0.699 7.542 8.240 0.003 0.000 0.456 458 L N 4.550 125.773 121.223 0.000 0.000 2.296 458 L HA 0.275 4.614 4.340 -0.002 0.000 0.286 458 L C -1.154 175.715 176.870 -0.002 0.000 1.023 458 L CA -0.884 53.955 54.840 -0.002 0.000 0.812 458 L CB 1.185 43.241 42.059 -0.004 0.000 1.223 458 L HN -0.193 8.038 8.230 0.001 0.000 0.421 459 N N 3.687 122.386 118.700 -0.002 0.000 2.804 459 N HA 0.447 5.381 4.740 -0.001 -0.194 0.251 459 N C -0.851 174.658 175.510 -0.001 0.000 1.250 459 N CA -0.612 52.437 53.050 -0.001 0.000 0.820 459 N CB 1.839 40.326 38.487 0.000 0.000 1.156 459 N HN 0.545 9.002 8.380 -0.002 -0.078 0.512 460 M N 3.221 122.819 119.600 -0.003 0.000 2.216 460 M HA 0.272 4.978 4.480 -0.001 -0.227 0.356 460 M C -1.086 175.215 176.300 0.001 0.000 1.205 460 M CA 0.330 55.628 55.300 -0.002 0.000 1.122 460 M CB 1.788 34.384 32.600 -0.007 0.000 1.571 460 M HN 0.110 8.398 8.290 -0.004 0.000 0.464 461 V N 4.427 124.343 119.914 0.004 0.000 2.407 461 V HA 0.525 4.802 4.120 0.006 -0.152 0.278 461 V C -0.421 175.680 176.094 0.013 0.000 1.037 461 V CA -1.496 60.809 62.300 0.008 0.000 0.900 461 V CB -0.213 31.615 31.823 0.010 0.000 0.983 461 V HN -0.079 8.114 8.190 0.004 0.000 0.459 462 V N 6.710 126.632 119.914 0.014 0.000 2.487 462 V HA 0.235 4.372 4.120 0.029 0.000 0.298 462 V C -0.846 175.262 176.094 0.024 0.000 1.028 462 V CA -2.691 59.622 62.300 0.022 0.000 0.860 462 V CB 2.282 34.114 31.823 0.016 0.000 0.991 462 V HN 0.464 8.660 8.190 0.010 0.000 0.427 463 R N 7.544 128.066 120.500 0.036 0.000 2.234 463 R HA 0.207 4.685 4.340 0.021 -0.126 0.324 463 R C -0.589 175.726 176.300 0.025 0.000 1.054 463 R CA -0.508 55.609 56.100 0.030 0.000 0.912 463 R CB 0.203 30.525 30.300 0.037 0.000 1.030 463 R HN 0.426 8.725 8.270 0.049 0.000 0.455 464 R N 6.143 126.651 120.500 0.012 0.000 2.480 464 R HA 0.248 4.590 4.340 0.003 0.000 0.306 464 R C -0.170 176.127 176.300 -0.005 0.000 0.958 464 R CA -0.919 55.183 56.100 0.004 0.000 0.861 464 R CB 2.707 33.010 30.300 0.004 0.000 1.171 464 R HN -0.016 8.260 8.270 0.010 0.000 0.445 465 G N 6.526 115.316 108.800 -0.016 0.000 2.889 465 G HA2 -0.497 3.446 3.960 -0.030 0.000 0.308 465 G HA3 -0.497 3.454 3.960 -0.016 0.000 0.308 465 G C -0.228 174.660 174.900 -0.019 0.000 1.248 465 G CA 1.651 46.738 45.100 -0.021 0.000 0.982 465 G HN 0.485 8.762 8.290 -0.021 0.000 0.571 466 N N 4.949 123.642 118.700 -0.012 0.000 2.307 466 N HA 0.138 4.872 4.740 -0.010 0.000 0.248 466 N C -2.058 173.449 175.510 -0.004 0.000 1.322 466 N CA -0.205 52.840 53.050 -0.009 0.000 0.861 466 N CB 1.203 39.683 38.487 -0.011 0.000 1.303 466 N HN 0.188 8.562 8.380 -0.010 0.000 0.498 467 E N -0.499 119.701 120.200 -0.001 0.000 2.356 467 E HA 0.312 4.663 4.350 0.002 0.000 0.275 467 E C -2.198 174.405 176.600 0.005 0.000 0.904 467 E CA -1.271 55.130 56.400 0.002 0.000 0.757 467 E CB 2.885 32.586 29.700 0.000 0.000 1.232 467 E HN -0.518 7.841 8.360 -0.002 0.000 0.442 468 D N 0.571 120.975 120.400 0.007 0.000 2.210 468 D HA 0.078 4.725 4.640 0.012 0.000 0.249 468 D C -0.892 175.412 176.300 0.007 0.000 1.078 468 D CA -0.456 53.549 54.000 0.010 0.000 0.875 468 D CB 0.753 41.560 40.800 0.011 0.000 1.175 468 D HN 0.065 8.439 8.370 0.006 0.000 0.440 469 I N 1.310 121.885 120.570 0.008 0.000 2.689 469 I HA 0.245 4.418 4.170 0.005 0.000 0.299 469 I C -1.173 174.947 176.117 0.006 0.000 1.059 469 I CA -1.014 60.290 61.300 0.006 0.000 1.055 469 I CB 3.989 41.992 38.000 0.005 0.000 1.243 469 I HN -0.121 8.095 8.210 0.011 0.000 0.425 470 M N 3.831 123.434 119.600 0.004 0.000 2.088 470 M HA 0.107 4.590 4.480 0.004 0.000 0.346 470 M C -1.096 175.205 176.300 0.002 0.000 1.111 470 M CA -0.128 55.175 55.300 0.003 0.000 1.017 470 M CB 1.123 33.725 32.600 0.003 0.000 1.568 470 M HN 0.200 8.492 8.290 0.004 0.000 0.445 471 I N 6.461 127.032 120.570 0.001 0.000 2.377 471 I HA 0.253 4.423 4.170 0.000 0.000 0.293 471 I C -1.367 174.750 176.117 -0.001 0.000 0.987 471 I CA -3.024 58.276 61.300 -0.000 0.000 1.185 471 I CB 0.651 38.650 38.000 -0.002 0.000 1.341 471 I HN 0.993 9.098 8.210 0.002 0.105 0.455 472 T N 7.038 121.592 114.554 -0.001 0.000 2.779 472 T HA 0.604 5.158 4.350 -0.001 -0.205 0.280 472 T C -0.774 173.926 174.700 -0.000 0.000 0.987 472 T CA -1.717 60.383 62.100 -0.000 0.000 0.966 472 T CB 1.267 70.135 68.868 0.001 0.000 0.933 472 T HN 0.167 8.407 8.240 -0.000 0.000 0.442 473 V N 6.860 126.774 119.914 -0.001 0.000 2.686 473 V HA 0.242 4.364 4.120 0.002 0.000 0.306 473 V C -2.041 174.055 176.094 0.003 0.000 1.065 473 V CA -2.065 60.235 62.300 0.001 0.000 0.894 473 V CB 3.379 35.200 31.823 -0.003 0.000 1.004 473 V HN 0.997 9.186 8.190 -0.001 0.000 0.424 474 I N 6.309 126.883 120.570 0.007 0.000 2.330 474 I HA 0.447 4.622 4.170 0.008 0.000 0.286 474 I C -0.689 175.439 176.117 0.018 0.000 1.025 474 I CA -4.667 56.639 61.300 0.010 0.000 1.197 474 I CB -0.746 37.259 38.000 0.008 0.000 1.358 474 I HN 0.220 8.435 8.210 0.008 0.000 0.467 475 P HA -0.045 4.401 4.420 0.044 0.000 0.273 475 P C -1.386 175.944 177.300 0.050 0.000 1.258 475 P CA -0.412 62.711 63.100 0.038 0.000 0.802 475 P CB 0.911 32.629 31.700 0.030 0.000 1.040 476 E N -1.097 119.154 120.200 0.085 0.000 2.299 476 E HA 0.275 4.650 4.350 0.042 0.000 0.265 476 E C -1.419 175.229 176.600 0.079 0.000 0.911 476 E CA -2.029 54.414 56.400 0.072 0.000 0.789 476 E CB 3.735 33.480 29.700 0.075 0.000 1.246 476 E HN 0.471 8.780 8.360 0.121 0.124 0.427 477 E N 1.579 121.802 120.200 0.038 0.000 2.249 477 E HA 0.114 4.499 4.350 0.058 0.000 0.280 477 E C -0.762 175.851 176.600 0.022 0.000 1.016 477 E CA 0.178 56.598 56.400 0.033 0.000 0.830 477 E CB 1.027 30.724 29.700 -0.005 0.000 1.081 477 E HN 0.232 8.603 8.360 0.018 0.000 0.395 478 I N 4.267 124.863 120.570 0.043 0.000 2.753 478 I HA 0.077 4.243 4.170 -0.008 0.000 0.291 478 I C -2.582 173.561 176.117 0.043 0.000 1.425 478 I CA -0.242 61.063 61.300 0.009 0.000 1.039 478 I CB 2.694 40.649 38.000 -0.076 0.000 1.349 478 I HN 0.033 8.287 8.210 0.073 0.000 0.430 479 D N 7.583 128.003 120.400 0.032 0.000 2.686 479 D HA 0.396 5.066 4.640 0.050 0.000 0.249 479 D C -1.800 174.512 176.300 0.020 0.000 1.260 479 D CA -1.951 52.074 54.000 0.043 0.000 0.910 479 D CB 1.478 42.319 40.800 0.069 0.000 1.323 479 D HN -0.090 8.289 8.370 0.014 0.000 0.561 480 P HA 0.000 4.418 4.420 -0.003 0.000 0.216 480 P CA 0.000 63.104 63.100 0.007 0.000 0.800 480 P CB 0.000 31.708 31.700 0.013 0.000 0.726