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 1opi_1_A DATA FIRST_RESID 372 DATA SEQUENCE GHPTEVLCLM NMVLPEELLD DEEYEEIVED VRDECSKYGL VKSIEIPRPV DATA SEQUENCE DGVEVPGCGK IFVEFTSVFD CQKAMQGLTG RKFANRVVVT KYCDPDSYHR DATA SEQUENCE RDFW 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 372 G HA2 0.000 nan 3.960 nan 0.000 0.244 372 G HA3 0.000 4.025 3.960 0.109 0.000 0.244 372 G C 0.000 174.969 174.900 0.115 0.000 0.946 372 G CA 0.000 45.152 45.100 0.087 0.000 0.502 373 H N 1.327 120.365 119.070 -0.053 0.000 3.212 373 H HA 0.154 4.614 4.556 -0.159 0.000 0.306 373 H C -3.059 172.017 175.328 -0.420 0.000 1.198 373 H CA -1.035 54.914 56.048 -0.165 0.000 1.532 373 H CB 1.642 31.338 29.762 -0.110 0.000 2.133 373 H HN -0.123 8.196 8.280 0.064 0.000 0.395 374 P HA 0.225 2.817 4.420 -3.046 0.000 0.271 374 P C -1.037 175.506 177.300 -1.262 0.000 1.220 374 P CA -0.210 61.967 63.100 -1.539 0.000 0.768 374 P CB 1.158 32.372 31.700 -0.811 0.000 0.848 375 T N 1.823 115.707 114.554 -1.117 0.000 3.391 375 T HA -0.024 4.035 4.350 -0.485 0.000 0.233 375 T C 0.018 174.564 174.700 -0.256 0.000 0.960 375 T CA 0.599 62.374 62.100 -0.542 0.000 1.342 375 T CB 1.247 69.898 68.868 -0.361 0.000 1.124 375 T HN 0.014 7.359 8.240 -1.491 0.000 0.396 376 E N -1.133 118.995 120.200 -0.119 0.000 1.790 376 E HA 0.073 4.437 4.350 0.023 0.000 0.239 376 E C -0.954 175.684 176.600 0.063 0.000 1.072 376 E CA 1.070 57.465 56.400 -0.008 0.000 1.530 376 E CB 2.146 31.820 29.700 -0.042 0.000 4.031 376 E HN -0.353 7.965 8.360 -0.070 0.000 0.911 377 V N -2.480 117.428 119.914 -0.010 0.000 2.732 377 V HA 0.404 4.610 4.120 0.023 -0.072 0.310 377 V C -2.220 173.819 176.094 -0.092 0.000 1.053 377 V CA -1.227 61.034 62.300 -0.065 0.000 0.957 377 V CB 2.136 33.807 31.823 -0.252 0.000 1.018 377 V HN -0.414 7.748 8.190 -0.047 0.000 0.452 378 L N 2.107 123.208 121.223 -0.203 0.000 2.379 378 L HA 0.310 4.371 4.340 -0.464 0.000 0.269 378 L C -1.024 175.757 176.870 -0.148 0.000 1.084 378 L CA -0.671 53.965 54.840 -0.340 0.000 0.802 378 L CB 2.711 44.446 42.059 -0.540 0.000 1.175 378 L HN -0.266 7.881 8.230 -0.139 0.000 0.448 379 C N 1.618 120.822 119.300 -0.160 0.000 2.456 379 C HA 0.235 4.786 4.460 0.153 0.000 0.325 379 C C -1.802 173.173 174.990 -0.025 0.000 1.217 379 C CA -1.760 57.254 59.018 -0.007 0.000 1.687 379 C CB 2.459 30.188 27.740 -0.020 0.000 2.270 379 C HN 0.467 8.526 8.230 -0.284 0.000 0.499 380 L N 8.190 129.434 121.223 0.033 0.000 2.427 380 L HA 0.308 4.618 4.340 -0.051 0.000 0.264 380 L C -2.193 174.644 176.870 -0.056 0.000 0.989 380 L CA -0.818 54.003 54.840 -0.031 0.000 0.865 380 L CB 0.573 42.612 42.059 -0.033 0.000 1.209 380 L HN 0.547 8.853 8.230 0.127 0.000 0.430 381 M N 1.799 121.367 119.600 -0.054 0.000 2.777 381 M HA 0.372 4.806 4.480 -0.076 0.000 0.307 381 M C -0.812 175.445 176.300 -0.072 0.000 1.228 381 M CA -0.771 54.493 55.300 -0.060 0.000 0.871 381 M CB 4.630 37.212 32.600 -0.029 0.000 1.721 381 M HN 0.085 8.346 8.290 -0.048 0.000 0.487 382 N N -1.209 117.447 118.700 -0.073 0.000 2.727 382 N HA -0.304 4.398 4.740 -0.063 0.000 0.251 382 N C -1.380 174.063 175.510 -0.111 0.000 1.040 382 N CA 1.707 54.716 53.050 -0.069 0.000 0.712 382 N CB -0.854 37.613 38.487 -0.034 0.000 0.912 382 N HN 0.933 9.274 8.380 -0.065 0.000 0.545 383 M N -8.494 110.968 119.600 -0.229 0.000 3.407 383 M HA 0.213 4.465 4.480 -0.381 0.000 0.510 383 M C -2.325 173.484 176.300 -0.817 0.000 1.531 383 M CA 0.168 55.166 55.300 -0.504 0.000 0.783 383 M CB 1.415 33.745 32.600 -0.450 0.000 1.750 383 M HN -0.040 8.122 8.290 -0.214 0.000 0.609 384 V N -3.937 115.727 119.914 -0.417 0.000 2.752 384 V HA 0.348 4.236 4.120 -0.388 0.000 0.302 384 V C -2.457 173.550 176.094 -0.145 0.000 1.133 384 V CA -0.894 61.216 62.300 -0.315 0.000 0.919 384 V CB 2.581 34.253 31.823 -0.252 0.000 1.026 384 V HN -0.687 7.340 8.190 -0.272 0.000 0.429 385 L N 4.169 125.339 121.223 -0.089 0.000 2.330 385 L HA 0.648 4.967 4.340 -0.036 0.000 0.271 385 L C -1.075 175.790 176.870 -0.009 0.000 1.013 385 L CA -3.476 51.343 54.840 -0.035 0.000 0.816 385 L CB 1.820 43.870 42.059 -0.015 0.000 1.287 385 L HN 0.098 8.272 8.230 -0.093 0.000 0.435 386 P HA -0.050 4.377 4.420 0.012 0.000 0.222 386 P C -0.116 177.191 177.300 0.011 0.000 1.147 386 P CA 1.866 64.970 63.100 0.007 0.000 0.790 386 P CB 0.473 32.173 31.700 0.001 0.000 0.780 387 E N -3.678 116.529 120.200 0.012 0.000 2.482 387 E HA -0.048 4.310 4.350 0.013 0.000 0.196 387 E C 0.436 177.054 176.600 0.030 0.000 1.047 387 E CA 0.943 57.353 56.400 0.017 0.000 0.869 387 E CB -0.631 29.078 29.700 0.016 0.000 0.836 387 E HN 0.446 8.772 8.360 0.009 0.039 0.520 388 E N -2.303 117.920 120.200 0.038 0.000 2.332 388 E HA 0.045 4.434 4.350 0.065 0.000 0.202 388 E C 0.897 177.553 176.600 0.092 0.000 0.877 388 E CA 1.165 57.602 56.400 0.063 0.000 0.979 388 E CB 1.842 31.581 29.700 0.065 0.000 0.969 388 E HN -0.249 7.926 8.360 0.029 0.203 0.495 389 L N -0.406 120.870 121.223 0.089 0.000 2.777 389 L HA 0.031 4.540 4.340 0.283 0.000 0.244 389 L C -0.839 176.069 176.870 0.064 0.000 1.235 389 L CA 0.623 55.557 54.840 0.156 0.000 1.062 389 L CB -1.623 40.523 42.059 0.146 0.000 1.340 389 L HN -0.221 8.043 8.230 0.056 0.000 0.439 390 L N -3.464 117.781 121.223 0.037 0.000 2.948 390 L HA 0.238 4.543 4.340 -0.058 0.000 0.259 390 L C -0.623 176.239 176.870 -0.013 0.000 1.136 390 L CA -0.524 54.306 54.840 -0.016 0.000 0.959 390 L CB 2.282 44.336 42.059 -0.008 0.000 1.370 390 L HN -0.907 7.225 8.230 0.061 0.135 0.552 391 D N 0.017 120.436 120.400 0.032 0.000 2.193 391 D HA 0.199 4.848 4.640 0.015 0.000 0.249 391 D C -0.008 176.332 176.300 0.066 0.000 1.034 391 D CA -0.330 53.693 54.000 0.038 0.000 0.902 391 D CB 1.948 42.779 40.800 0.052 0.000 1.182 391 D HN -0.948 7.459 8.370 0.062 0.000 0.436 392 D N 2.594 123.022 120.400 0.048 0.000 2.183 392 D HA -0.222 4.467 4.640 0.082 0.000 0.203 392 D C 1.652 178.017 176.300 0.109 0.000 0.969 392 D CA 3.573 57.616 54.000 0.072 0.000 0.842 392 D CB 0.041 40.863 40.800 0.038 0.000 0.957 392 D HN 0.472 8.860 8.370 0.029 0.000 0.484 393 E N -0.346 119.903 120.200 0.082 0.000 2.051 393 E HA -0.225 4.166 4.350 0.069 0.000 0.189 393 E C 2.460 179.115 176.600 0.091 0.000 0.979 393 E CA 2.752 59.196 56.400 0.074 0.000 0.803 393 E CB -0.454 29.276 29.700 0.051 0.000 0.761 393 E HN 0.147 8.524 8.360 0.066 0.022 0.451 394 E N -0.132 120.131 120.200 0.105 0.000 2.077 394 E HA -0.225 4.183 4.350 0.097 0.000 0.193 394 E C 1.855 178.543 176.600 0.147 0.000 0.989 394 E CA 2.918 59.389 56.400 0.118 0.000 0.800 394 E CB -0.645 29.125 29.700 0.117 0.000 0.746 394 E HN 0.118 8.536 8.360 0.097 0.000 0.452 395 Y N 0.572 120.895 120.300 0.038 0.000 2.070 395 Y HA -0.512 4.059 4.550 0.034 0.000 0.280 395 Y C 1.922 177.846 175.900 0.040 0.000 1.148 395 Y CA 3.940 62.060 58.100 0.034 0.000 1.125 395 Y CB 0.113 38.586 38.460 0.021 0.000 0.975 395 Y HN -0.195 8.248 8.280 0.272 0.000 0.492 396 E N -3.158 117.127 120.200 0.141 0.000 2.209 396 E HA -0.429 3.929 4.350 0.013 0.000 0.196 396 E C 2.835 179.437 176.600 0.003 0.000 0.993 396 E CA 3.278 59.709 56.400 0.052 0.000 0.819 396 E CB -0.521 29.231 29.700 0.087 0.000 0.745 396 E HN -0.598 7.905 8.360 0.240 0.000 0.477 397 E N -0.042 120.172 120.200 0.025 0.000 2.072 397 E HA -0.210 4.148 4.350 0.013 0.000 0.190 397 E C 2.528 179.138 176.600 0.017 0.000 0.982 397 E CA 3.004 59.417 56.400 0.022 0.000 0.803 397 E CB -0.196 29.529 29.700 0.041 0.000 0.755 397 E HN -0.629 7.626 8.360 0.055 0.138 0.453 398 I N 0.095 120.672 120.570 0.013 0.000 2.193 398 I HA -0.401 3.853 4.170 0.140 0.000 0.240 398 I C 1.835 177.924 176.117 -0.046 0.000 1.084 398 I CA 4.220 65.543 61.300 0.038 0.000 1.365 398 I CB 0.168 38.181 38.000 0.022 0.000 1.064 398 I HN -0.186 7.936 8.210 -0.002 0.087 0.410 399 V N -0.584 119.220 119.914 -0.184 0.000 2.282 399 V HA -0.635 3.391 4.120 -0.156 0.000 0.249 399 V C 2.207 178.264 176.094 -0.062 0.000 1.057 399 V CA 4.771 66.966 62.300 -0.175 0.000 1.032 399 V CB -0.686 30.963 31.823 -0.289 0.000 0.645 399 V HN 0.087 8.103 8.190 -0.291 0.000 0.447 400 E N -0.797 119.377 120.200 -0.043 0.000 2.017 400 E HA -0.380 3.966 4.350 -0.007 0.000 0.193 400 E C 1.672 178.273 176.600 0.002 0.000 0.997 400 E CA 3.393 59.786 56.400 -0.011 0.000 0.804 400 E CB -0.240 29.457 29.700 -0.005 0.000 0.757 400 E HN -0.627 7.697 8.360 -0.059 0.000 0.448 401 D N -0.631 119.772 120.400 0.005 0.000 2.103 401 D HA -0.293 4.349 4.640 0.003 0.000 0.190 401 D C 2.211 178.534 176.300 0.038 0.000 0.997 401 D CA 3.523 57.530 54.000 0.012 0.000 0.833 401 D CB 0.167 40.968 40.800 0.002 0.000 0.961 401 D HN -0.698 7.673 8.370 0.000 0.000 0.447 402 V N -0.752 119.198 119.914 0.060 0.000 2.453 402 V HA -0.454 3.732 4.120 0.110 0.000 0.252 402 V C 2.128 178.274 176.094 0.087 0.000 1.068 402 V CA 4.077 66.429 62.300 0.086 0.000 1.070 402 V CB -0.784 31.085 31.823 0.077 0.000 0.664 402 V HN 0.136 8.360 8.190 0.056 0.000 0.461 403 R N 0.459 120.994 120.500 0.057 0.000 2.055 403 R HA -0.405 3.987 4.340 0.086 0.000 0.228 403 R C 1.515 177.847 176.300 0.053 0.000 1.143 403 R CA 3.982 60.117 56.100 0.060 0.000 0.945 403 R CB -0.195 30.124 30.300 0.033 0.000 0.841 403 R HN -0.518 7.647 8.270 0.035 0.127 0.429 404 D N -1.793 118.624 120.400 0.028 0.000 2.182 404 D HA -0.320 4.319 4.640 -0.000 0.000 0.201 404 D C 1.468 177.771 176.300 0.005 0.000 0.986 404 D CA 3.287 57.292 54.000 0.007 0.000 0.847 404 D CB -0.000 40.797 40.800 -0.005 0.000 0.942 404 D HN -0.158 8.225 8.370 0.023 0.000 0.467 405 E N -2.688 117.535 120.200 0.038 0.000 2.046 405 E HA -0.147 4.190 4.350 -0.021 0.000 0.190 405 E C 2.509 179.190 176.600 0.134 0.000 0.982 405 E CA 2.090 58.522 56.400 0.053 0.000 0.800 405 E CB 0.127 29.889 29.700 0.102 0.000 0.756 405 E HN -0.157 8.212 8.360 0.051 0.022 0.449 406 C N -1.633 117.807 119.300 0.232 0.000 2.419 406 C HA -0.259 4.573 4.460 0.620 0.000 0.283 406 C C 1.458 176.655 174.990 0.346 0.000 1.373 406 C CA 3.231 62.497 59.018 0.414 0.000 1.781 406 C CB -1.225 26.744 27.740 0.381 0.000 1.886 406 C HN -0.034 8.301 8.230 0.176 0.000 0.520 407 S N -1.944 113.825 115.700 0.116 0.000 2.677 407 S HA 0.043 4.638 4.470 0.002 -0.124 0.246 407 S C -0.215 174.348 174.600 -0.061 0.000 1.005 407 S CA 1.028 59.236 58.200 0.012 0.000 1.062 407 S CB -0.740 62.448 63.200 -0.019 0.000 0.778 407 S HN -0.281 7.945 8.310 0.087 0.137 0.461 408 K N -1.496 118.803 120.400 -0.169 0.000 2.391 408 K HA 0.069 4.258 4.320 -0.219 0.000 0.197 408 K C 0.307 176.662 176.600 -0.410 0.000 1.087 408 K CA 1.075 57.136 56.287 -0.376 0.000 1.012 408 K CB 1.441 33.584 32.500 -0.595 0.000 0.925 408 K HN -0.373 7.697 8.250 -0.105 0.117 0.547 409 Y N -2.781 117.586 120.300 0.113 0.000 2.462 409 Y HA 0.047 4.655 4.550 0.097 0.000 0.253 409 Y C -0.706 175.281 175.900 0.146 0.000 1.095 409 Y CA 0.041 58.224 58.100 0.138 0.000 1.283 409 Y CB 1.514 40.081 38.460 0.178 0.000 1.138 409 Y HN -0.767 7.548 8.280 0.058 0.000 0.522 410 G N -3.839 105.089 108.800 0.213 0.000 2.539 410 G HA2 0.007 3.990 3.960 0.038 0.000 0.138 410 G HA3 0.007 4.165 3.960 0.090 -0.144 0.138 410 G C -2.697 172.110 174.900 -0.154 0.000 1.148 410 G CA 0.157 45.284 45.100 0.046 0.000 1.057 410 G HN -0.855 7.545 8.290 0.182 0.000 0.511 411 L N 0.745 121.755 121.223 -0.354 0.000 2.322 411 L HA 0.440 4.623 4.340 -0.262 0.000 0.281 411 L C -1.859 174.582 176.870 -0.715 0.000 1.014 411 L CA -1.010 53.601 54.840 -0.383 0.000 0.815 411 L CB 2.822 44.742 42.059 -0.232 0.000 1.247 411 L HN 0.017 8.031 8.230 -0.361 0.000 0.421 412 V N 3.973 123.607 119.914 -0.466 0.000 2.378 412 V HA 0.190 3.951 4.120 -0.598 0.000 0.288 412 V C -0.785 175.220 176.094 -0.149 0.000 1.016 412 V CA -1.549 60.528 62.300 -0.372 0.000 0.840 412 V CB 2.012 33.772 31.823 -0.105 0.000 0.994 412 V HN 0.310 8.332 8.190 -0.281 0.000 0.431 413 K N 8.034 128.363 120.400 -0.118 0.000 1.978 413 K HA -0.279 4.010 4.320 -0.052 0.000 0.214 413 K C -0.297 176.306 176.600 0.005 0.000 1.049 413 K CA 3.186 59.442 56.287 -0.051 0.000 0.939 413 K CB 0.545 33.013 32.500 -0.053 0.000 0.721 413 K HN 0.569 8.729 8.250 -0.150 0.000 0.441 414 S N -7.170 108.553 115.700 0.038 0.000 2.843 414 S HA 0.157 4.677 4.470 0.084 0.000 0.301 414 S C -2.078 172.620 174.600 0.162 0.000 1.206 414 S CA -0.990 57.274 58.200 0.107 0.000 0.875 414 S CB 2.801 66.098 63.200 0.161 0.000 1.248 414 S HN -0.607 7.709 8.310 0.011 0.000 0.555 415 I N -1.666 119.025 120.570 0.200 0.000 2.610 415 I HA 0.062 4.486 4.170 0.287 -0.082 0.289 415 I C -1.718 174.522 176.117 0.205 0.000 1.163 415 I CA 0.090 61.517 61.300 0.212 0.000 1.044 415 I CB 3.536 41.599 38.000 0.104 0.000 1.251 415 I HN 0.013 8.332 8.210 0.182 0.000 0.424 416 E N 7.629 127.971 120.200 0.236 0.000 2.102 416 E HA 0.319 4.711 4.350 0.070 0.000 0.263 416 E C -2.077 174.392 176.600 -0.219 0.000 0.894 416 E CA -1.085 55.339 56.400 0.039 0.000 0.746 416 E CB 1.336 31.055 29.700 0.032 0.000 1.129 416 E HN 0.101 8.691 8.360 0.383 0.000 0.416 417 I N 6.219 126.742 120.570 -0.078 0.000 2.448 417 I HA 0.422 4.458 4.170 -0.224 0.000 0.281 417 I C -2.443 173.748 176.117 0.123 0.000 1.027 417 I CA -3.295 57.961 61.300 -0.074 0.000 1.111 417 I CB 2.644 40.577 38.000 -0.113 0.000 1.236 417 I HN 0.212 8.440 8.210 0.029 0.000 0.452 418 P HA -0.091 4.381 4.420 0.087 0.000 0.266 418 P C -1.510 175.864 177.300 0.123 0.000 1.186 418 P CA 0.269 63.438 63.100 0.114 0.000 0.767 418 P CB 0.855 32.626 31.700 0.118 0.000 0.820 419 R N 1.093 121.602 120.500 0.016 0.000 2.687 419 R HA 0.275 4.754 4.340 -0.046 -0.166 0.264 419 R C -2.604 173.636 176.300 -0.100 0.000 1.715 419 R CA -2.827 53.212 56.100 -0.101 0.000 1.633 419 R CB 0.597 30.658 30.300 -0.398 0.000 1.353 419 R HN 0.090 8.357 8.270 -0.004 0.000 0.653 420 P HA -0.052 4.404 4.420 -0.055 -0.069 0.256 420 P C -0.816 176.445 177.300 -0.064 0.000 1.173 420 P CA 0.121 63.188 63.100 -0.055 0.000 0.768 420 P CB 0.467 32.145 31.700 -0.037 0.000 0.758 421 V N 4.922 124.798 119.914 -0.064 0.000 2.377 421 V HA -0.348 3.728 4.120 -0.074 0.000 0.254 421 V C -0.561 175.506 176.094 -0.045 0.000 1.060 421 V CA 1.221 63.484 62.300 -0.061 0.000 1.068 421 V CB -0.667 31.123 31.823 -0.055 0.000 1.113 421 V HN -0.036 8.118 8.190 -0.060 0.000 0.484 422 D N 4.816 125.191 120.400 -0.042 0.000 2.983 422 D HA -0.261 4.363 4.640 -0.028 0.000 0.225 422 D C -0.199 176.084 176.300 -0.027 0.000 1.174 422 D CA 0.981 54.962 54.000 -0.030 0.000 0.831 422 D CB -0.411 40.374 40.800 -0.026 0.000 1.104 422 D HN -0.055 8.285 8.370 -0.049 0.000 0.421 423 G N -4.047 104.735 108.800 -0.030 0.000 2.145 423 G HA2 -0.369 3.575 3.960 -0.027 0.000 0.176 423 G HA3 -0.369 3.577 3.960 -0.023 0.000 0.176 423 G C 0.314 175.195 174.900 -0.032 0.000 1.013 423 G CA -0.321 44.762 45.100 -0.028 0.000 0.689 423 G HN -0.510 7.597 8.290 -0.036 0.162 0.506 424 V N -0.937 118.955 119.914 -0.038 0.000 2.488 424 V HA -0.147 3.952 4.120 -0.035 0.000 0.246 424 V C 0.190 176.256 176.094 -0.047 0.000 1.046 424 V CA 2.089 64.365 62.300 -0.040 0.000 1.053 424 V CB 0.389 32.187 31.823 -0.042 0.000 0.679 424 V HN -0.141 7.908 8.190 -0.041 0.116 0.458 425 E N -3.264 116.905 120.200 -0.052 0.000 2.989 425 E HA 0.122 4.429 4.350 -0.072 0.000 0.207 425 E C -1.071 175.494 176.600 -0.058 0.000 0.989 425 E CA -0.922 55.438 56.400 -0.066 0.000 1.186 425 E CB -0.434 29.220 29.700 -0.077 0.000 1.141 425 E HN -0.032 8.299 8.360 -0.049 0.000 0.454 426 V N 0.557 120.445 119.914 -0.043 0.000 2.358 426 V HA -0.173 3.932 4.120 -0.025 0.000 0.246 426 V C -1.070 175.003 176.094 -0.035 0.000 1.047 426 V CA 4.499 66.780 62.300 -0.031 0.000 1.035 426 V CB -1.840 29.968 31.823 -0.024 0.000 0.658 426 V HN -0.547 7.555 8.190 -0.041 0.063 0.452 427 P HA -0.068 4.333 4.420 -0.032 0.000 0.252 427 P C -0.639 176.623 177.300 -0.063 0.000 1.694 427 P CA 0.442 63.516 63.100 -0.044 0.000 1.163 427 P CB -2.279 29.395 31.700 -0.043 0.000 1.934 428 G N 2.026 110.796 108.800 -0.050 0.000 2.738 428 G HA2 -0.196 3.748 3.960 -0.027 0.000 0.195 428 G HA3 -0.196 3.678 3.960 -0.144 0.000 0.195 428 G C -0.710 174.185 174.900 -0.009 0.000 1.001 428 G CA -0.245 44.817 45.100 -0.064 0.000 0.759 428 G HN 0.326 8.568 8.290 -0.028 0.030 0.494 429 C N 1.930 121.226 119.300 -0.005 0.000 2.676 429 C HA -0.261 4.250 4.460 0.085 0.000 0.416 429 C C 0.954 175.981 174.990 0.062 0.000 1.299 429 C CA 1.671 60.714 59.018 0.042 0.000 2.048 429 C CB 0.057 27.804 27.740 0.011 0.000 2.713 429 C HN -0.183 7.896 8.230 -0.028 0.134 0.624 430 G N 5.467 114.309 108.800 0.071 0.000 2.485 430 G HA2 -0.132 3.993 3.960 -0.009 0.000 0.181 430 G HA3 -0.132 3.844 3.960 0.028 0.000 0.181 430 G C -2.091 172.814 174.900 0.009 0.000 0.999 430 G CA -0.054 45.061 45.100 0.025 0.000 0.721 430 G HN 0.200 8.543 8.290 0.088 0.000 0.486 431 K N -0.466 119.971 120.400 0.063 0.000 2.426 431 K HA 0.476 4.748 4.320 -0.081 0.000 0.254 431 K C -1.438 174.991 176.600 -0.285 0.000 0.936 431 K CA -0.874 55.379 56.287 -0.058 0.000 0.801 431 K CB 2.048 34.543 32.500 -0.007 0.000 1.139 431 K HN -0.612 7.752 8.250 0.189 0.000 0.424 432 I N -1.178 119.183 120.570 -0.350 0.000 3.239 432 I HA 0.664 4.199 4.170 -1.059 0.000 0.314 432 I C -2.703 173.123 176.117 -0.485 0.000 1.126 432 I CA -2.181 58.749 61.300 -0.616 0.000 0.973 432 I CB 4.179 41.975 38.000 -0.339 0.000 1.252 432 I HN 0.057 8.136 8.210 -0.218 0.000 0.463 433 F N -5.062 114.844 119.950 -0.073 0.000 3.122 433 F HA 0.480 4.974 4.527 -0.056 0.000 0.325 433 F C -3.011 172.827 175.800 0.063 0.000 1.162 433 F CA -1.156 56.827 58.000 -0.030 0.000 0.876 433 F CB 1.387 40.361 39.000 -0.042 0.000 1.429 433 F HN -0.096 7.755 8.300 -0.749 0.000 0.484 434 V N -6.689 113.463 119.914 0.398 0.000 2.841 434 V HA 0.460 4.849 4.120 0.348 -0.060 0.310 434 V C -2.027 174.174 176.094 0.179 0.000 1.090 434 V CA -2.387 60.093 62.300 0.302 0.000 0.930 434 V CB 4.014 35.983 31.823 0.243 0.000 1.014 434 V HN -0.073 8.313 8.190 0.326 0.000 0.425 435 E N 3.441 123.656 120.200 0.024 0.000 2.070 435 E HA 0.119 4.201 4.350 -0.448 0.000 0.282 435 E C -1.743 174.860 176.600 0.006 0.000 1.104 435 E CA -0.911 55.310 56.400 -0.298 0.000 0.876 435 E CB 1.145 30.444 29.700 -0.667 0.000 1.055 435 E HN 0.086 8.405 8.360 0.125 0.116 0.401 436 F N 4.868 124.722 119.950 -0.159 0.000 2.368 436 F HA 0.084 4.586 4.527 -0.041 0.000 0.315 436 F C 0.447 176.210 175.800 -0.063 0.000 1.145 436 F CA -0.129 57.830 58.000 -0.069 0.000 1.095 436 F CB 2.495 41.479 39.000 -0.028 0.000 1.286 436 F HN -0.177 8.199 8.300 0.127 0.000 0.530 437 T N -2.113 112.404 114.554 -0.062 0.000 2.953 437 T HA -0.006 4.328 4.350 -0.028 0.000 0.247 437 T C 0.380 175.115 174.700 0.057 0.000 1.029 437 T CA 1.114 63.192 62.100 -0.037 0.000 1.144 437 T CB 1.006 69.809 68.868 -0.108 0.000 0.870 437 T HN -0.140 7.900 8.240 -0.334 0.000 0.446 438 S N 1.066 116.850 115.700 0.141 0.000 2.548 438 S HA 0.405 5.093 4.470 0.142 -0.133 0.286 438 S C 0.129 174.913 174.600 0.308 0.000 1.098 438 S CA -1.943 56.374 58.200 0.195 0.000 0.930 438 S CB 2.536 65.842 63.200 0.178 0.000 1.070 438 S HN -0.488 7.905 8.310 0.138 0.000 0.480 439 V N 2.802 122.842 119.914 0.211 0.000 3.141 439 V HA -0.153 4.108 4.120 0.235 0.000 0.265 439 V C 0.337 176.533 176.094 0.169 0.000 1.126 439 V CA 1.861 64.259 62.300 0.162 0.000 1.141 439 V CB -0.340 31.457 31.823 -0.044 0.000 0.743 439 V HN 0.594 8.878 8.190 0.157 0.000 0.492 440 F N 1.168 121.188 119.950 0.117 0.000 2.075 440 F HA -0.366 4.206 4.527 0.074 0.000 0.297 440 F C 1.328 177.211 175.800 0.138 0.000 1.113 440 F CA 4.617 62.677 58.000 0.101 0.000 1.218 440 F CB -0.044 39.002 39.000 0.077 0.000 0.984 440 F HN -0.229 8.251 8.300 0.405 0.063 0.472 441 D N -1.498 119.168 120.400 0.444 0.000 2.234 441 D HA -0.212 4.645 4.640 0.361 0.000 0.205 441 D C 1.981 178.493 176.300 0.354 0.000 0.962 441 D CA 3.105 57.373 54.000 0.446 0.000 0.855 441 D CB -0.671 40.433 40.800 0.506 0.000 0.951 441 D HN -0.259 8.388 8.370 0.461 0.000 0.500 442 C N -0.293 119.154 119.300 0.246 0.000 2.422 442 C HA -0.520 3.245 4.460 -1.159 0.000 0.279 442 C C 1.348 176.156 174.990 -0.303 0.000 1.305 442 C CA 4.334 63.132 59.018 -0.368 0.000 1.757 442 C CB 0.034 27.705 27.740 -0.114 0.000 1.962 442 C HN -0.422 7.973 8.230 0.428 0.091 0.499 443 Q N 0.169 119.953 119.800 -0.027 0.000 2.062 443 Q HA -0.275 4.020 4.340 -0.076 0.000 0.196 443 Q C 1.668 177.600 176.000 -0.114 0.000 0.967 443 Q CA 3.277 59.057 55.803 -0.039 0.000 0.832 443 Q CB 0.011 28.755 28.738 0.010 0.000 0.899 443 Q HN -0.252 7.943 8.270 0.081 0.124 0.442 444 K N -1.152 119.224 120.400 -0.040 0.000 2.442 444 K HA -0.221 4.082 4.320 -0.028 0.000 0.198 444 K C 0.749 177.238 176.600 -0.186 0.000 1.042 444 K CA 2.211 58.485 56.287 -0.023 0.000 0.958 444 K CB -0.171 32.400 32.500 0.117 0.000 0.766 444 K HN -0.600 7.671 8.250 0.034 0.000 0.474 445 A N -1.857 120.728 122.820 -0.392 0.000 1.862 445 A HA -0.154 3.095 4.320 -1.784 0.000 0.211 445 A C 2.104 179.250 177.584 -0.730 0.000 1.220 445 A CA 2.408 53.859 52.037 -0.976 0.000 0.616 445 A CB -0.133 18.364 19.000 -0.839 0.000 0.878 445 A HN -0.485 7.317 8.150 -0.286 0.177 0.453 446 M N -1.393 117.882 119.600 -0.541 0.000 2.279 446 M HA -0.399 3.844 4.480 -0.395 0.000 0.264 446 M C 1.560 177.690 176.300 -0.282 0.000 1.062 446 M CA 3.220 58.268 55.300 -0.420 0.000 1.099 446 M CB -0.788 31.513 32.600 -0.498 0.000 1.394 446 M HN -0.535 7.422 8.290 -0.555 0.000 0.426 447 Q N -2.514 117.142 119.800 -0.241 0.000 2.364 447 Q HA -0.232 4.038 4.340 -0.118 0.000 0.207 447 Q C 1.030 176.962 176.000 -0.114 0.000 0.970 447 Q CA 2.087 57.806 55.803 -0.140 0.000 0.888 447 Q CB 0.199 28.879 28.738 -0.095 0.000 0.951 447 Q HN -0.261 7.821 8.270 -0.272 0.025 0.469 448 G N -3.405 105.297 108.800 -0.163 0.000 3.062 448 G HA2 0.217 4.158 3.960 -0.033 0.000 0.228 448 G HA3 0.217 4.151 3.960 -0.043 0.000 0.228 448 G C -0.370 174.488 174.900 -0.070 0.000 1.094 448 G CA -0.060 44.992 45.100 -0.080 0.000 0.782 448 G HN -0.369 7.569 8.290 -0.273 0.188 0.541 449 L N -1.765 119.373 121.223 -0.142 0.000 2.463 449 L HA 0.032 4.357 4.340 -0.024 0.000 0.219 449 L C -0.115 176.719 176.870 -0.060 0.000 1.088 449 L CA -0.002 54.785 54.840 -0.088 0.000 0.849 449 L CB 0.362 42.336 42.059 -0.140 0.000 1.012 449 L HN -0.932 7.036 8.230 -0.216 0.133 0.468 450 T N 1.018 115.525 114.554 -0.079 0.000 2.779 450 T HA -0.093 4.227 4.350 -0.049 0.000 0.296 450 T C 0.568 175.251 174.700 -0.028 0.000 0.938 450 T CA 2.280 64.347 62.100 -0.055 0.000 1.119 450 T CB -0.059 68.769 68.868 -0.066 0.000 0.891 450 T HN -0.642 7.534 8.240 -0.106 0.000 0.526 451 G N 6.993 115.785 108.800 -0.014 0.000 2.213 451 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.226 451 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.226 451 G C -0.001 174.903 174.900 0.007 0.000 0.992 451 G CA -0.022 45.076 45.100 -0.003 0.000 0.632 451 G HN -0.047 8.235 8.290 -0.013 0.000 0.511 452 R N 0.277 120.784 120.500 0.012 0.000 3.074 452 R HA 0.110 4.462 4.340 0.019 0.000 0.193 452 R C -0.963 175.358 176.300 0.035 0.000 0.992 452 R CA -0.894 55.220 56.100 0.024 0.000 1.177 452 R CB 0.797 31.116 30.300 0.032 0.000 0.860 452 R HN -0.568 7.630 8.270 0.005 0.075 0.490 453 K N -2.223 118.206 120.400 0.048 0.000 2.606 453 K HA 0.237 4.788 4.320 0.087 -0.179 0.259 453 K C -0.177 176.479 176.600 0.092 0.000 1.001 453 K CA -0.378 55.951 56.287 0.069 0.000 0.881 453 K CB 1.618 34.143 32.500 0.041 0.000 1.288 453 K HN -0.276 7.999 8.250 0.043 0.000 0.452 454 F N 6.793 126.741 119.950 -0.002 0.000 2.161 454 F HA -0.300 4.227 4.527 -0.000 0.000 0.300 454 F C -0.883 174.917 175.800 0.000 0.000 1.089 454 F CA 2.766 60.765 58.000 -0.002 0.000 1.282 454 F CB 0.839 39.836 39.000 -0.005 0.000 1.010 454 F HN 0.193 8.653 8.300 0.267 0.000 0.485 455 A N -4.158 118.713 122.820 0.086 0.000 1.429 455 A HA -0.030 4.227 4.320 -0.104 0.000 0.212 455 A C -1.845 175.763 177.584 0.039 0.000 1.863 455 A CA 0.450 52.486 52.037 -0.001 0.000 1.494 455 A CB 0.965 20.000 19.000 0.058 0.000 1.413 455 A HN -0.105 8.144 8.150 0.190 0.015 0.338 456 N N -3.288 115.462 118.700 0.083 0.000 2.228 456 N HA 0.028 4.790 4.740 0.038 0.000 0.237 456 N C -1.993 173.552 175.510 0.058 0.000 1.382 456 N CA 0.007 53.090 53.050 0.055 0.000 0.787 456 N CB 1.489 40.003 38.487 0.044 0.000 1.320 456 N HN 0.024 8.487 8.380 0.138 0.000 0.507 457 R N -1.743 118.804 120.500 0.077 0.000 2.548 457 R HA 0.197 4.562 4.340 0.041 0.000 0.280 457 R C -1.567 174.769 176.300 0.060 0.000 1.061 457 R CA -1.525 54.610 56.100 0.059 0.000 0.915 457 R CB 1.591 31.923 30.300 0.053 0.000 1.210 457 R HN -0.590 7.743 8.270 0.105 0.000 0.442 458 V N 2.810 122.746 119.914 0.037 0.000 2.557 458 V HA -0.120 4.258 4.120 0.036 -0.237 0.301 458 V C 0.025 176.135 176.094 0.027 0.000 1.026 458 V CA 0.683 63.001 62.300 0.030 0.000 1.137 458 V CB -0.042 31.790 31.823 0.015 0.000 0.917 458 V HN 0.253 8.460 8.190 0.028 0.000 0.484 459 V N 7.053 126.987 119.914 0.034 0.000 2.555 459 V HA -0.155 4.148 4.120 0.014 -0.174 0.286 459 V C 0.396 176.484 176.094 -0.009 0.000 1.044 459 V CA 0.077 62.389 62.300 0.021 0.000 1.026 459 V CB 0.665 32.515 31.823 0.045 0.000 0.981 459 V HN -0.315 7.900 8.190 0.042 0.000 0.480 460 V N 10.336 130.236 119.914 -0.023 0.000 2.240 460 V HA 0.192 4.293 4.120 -0.031 0.000 0.265 460 V C -1.103 174.961 176.094 -0.049 0.000 1.073 460 V CA -0.874 61.406 62.300 -0.032 0.000 0.857 460 V CB -0.299 31.509 31.823 -0.024 0.000 1.114 460 V HN 0.365 8.539 8.190 -0.027 0.000 0.469 461 T N 5.030 119.541 114.554 -0.073 0.000 2.882 461 T HA 0.414 4.861 4.350 -0.100 -0.157 0.287 461 T C -0.424 174.196 174.700 -0.134 0.000 0.992 461 T CA -0.909 61.122 62.100 -0.116 0.000 1.076 461 T CB 1.517 70.286 68.868 -0.165 0.000 0.961 461 T HN -0.134 8.065 8.240 -0.069 0.000 0.490 462 K N 1.457 121.763 120.400 -0.157 0.000 2.152 462 K HA 0.236 4.472 4.320 -0.141 0.000 0.257 462 K C -2.268 174.190 176.600 -0.237 0.000 0.961 462 K CA -1.433 54.772 56.287 -0.137 0.000 0.816 462 K CB 4.119 36.604 32.500 -0.024 0.000 1.501 462 K HN -0.049 7.995 8.250 -0.157 0.112 0.417 463 Y N -1.571 118.679 120.300 -0.084 0.000 2.446 463 Y HA 0.356 4.806 4.550 -0.167 0.000 0.338 463 Y C 0.015 175.859 175.900 -0.093 0.000 1.055 463 Y CA 0.365 58.389 58.100 -0.128 0.000 1.101 463 Y CB 2.495 40.854 38.460 -0.169 0.000 1.221 463 Y HN 0.071 8.412 8.280 0.103 0.000 0.460 464 C N 2.149 121.498 119.300 0.082 0.000 2.797 464 C HA 0.195 4.680 4.460 0.042 0.000 0.306 464 C C -2.027 172.899 174.990 -0.107 0.000 1.207 464 C CA -1.531 57.463 59.018 -0.041 0.000 1.507 464 C CB 4.661 32.264 27.740 -0.228 0.000 2.028 464 C HN 0.777 9.089 8.230 0.136 0.000 0.475 465 D N 4.394 124.687 120.400 -0.177 0.000 2.312 465 D HA 0.503 5.040 4.640 -0.172 0.000 0.252 465 D C -0.216 175.992 176.300 -0.153 0.000 1.150 465 D CA -1.405 52.467 54.000 -0.213 0.000 0.870 465 D CB 1.833 42.404 40.800 -0.382 0.000 1.153 465 D HN 0.333 8.589 8.370 -0.191 0.000 0.457 466 P HA -0.186 4.103 4.420 -0.218 0.000 0.217 466 P C 1.040 178.388 177.300 0.081 0.000 1.148 466 P CA 2.419 65.464 63.100 -0.093 0.000 0.828 466 P CB 0.314 31.984 31.700 -0.050 0.000 0.783 467 D N -2.327 118.117 120.400 0.073 0.000 2.078 467 D HA -0.232 4.586 4.640 0.297 0.000 0.193 467 D C 2.256 178.630 176.300 0.125 0.000 0.990 467 D CA 4.451 58.530 54.000 0.132 0.000 0.827 467 D CB -0.346 40.447 40.800 -0.011 0.000 0.975 467 D HN -0.242 8.092 8.370 -0.022 0.023 0.451 468 S N -0.256 115.440 115.700 -0.006 0.000 2.400 468 S HA -0.353 4.199 4.470 0.135 0.000 0.232 468 S C 1.667 176.364 174.600 0.161 0.000 1.025 468 S CA 2.838 61.090 58.200 0.087 0.000 0.993 468 S CB -0.442 62.801 63.200 0.072 0.000 0.808 468 S HN -0.053 8.172 8.310 -0.142 0.000 0.478 469 Y N 3.770 124.031 120.300 -0.066 0.000 2.097 469 Y HA -0.460 4.030 4.550 -0.100 0.000 0.282 469 Y C 2.206 178.139 175.900 0.054 0.000 1.152 469 Y CA 3.683 61.720 58.100 -0.105 0.000 1.136 469 Y CB -0.058 38.223 38.460 -0.298 0.000 0.975 469 Y HN -0.282 7.957 8.280 0.103 0.103 0.498 470 H N -0.864 118.374 119.070 0.280 0.000 2.319 470 H HA -0.348 4.317 4.556 0.182 0.000 0.297 470 H C 1.561 176.928 175.328 0.066 0.000 1.097 470 H CA 4.152 60.305 56.048 0.174 0.000 1.285 470 H CB 0.192 30.063 29.762 0.182 0.000 1.368 470 H HN -0.391 8.065 8.280 0.293 0.000 0.495 471 R N -4.581 116.049 120.500 0.217 0.000 2.313 471 R HA -0.094 4.326 4.340 0.133 0.000 0.199 471 R C -0.267 176.123 176.300 0.150 0.000 0.958 471 R CA -0.080 56.113 56.100 0.156 0.000 1.047 471 R CB -0.158 30.231 30.300 0.148 0.000 0.955 471 R HN -0.650 7.767 8.270 0.245 0.000 0.481 472 R N -5.387 115.215 120.500 0.171 0.000 3.863 472 R HA -0.325 4.321 4.340 0.419 -0.055 0.313 472 R C -0.274 176.262 176.300 0.393 0.000 1.202 472 R CA 1.493 57.776 56.100 0.304 0.000 0.852 472 R CB -3.144 27.263 30.300 0.177 0.000 1.292 472 R HN -0.036 8.080 8.270 0.124 0.229 0.519 473 D N -1.551 119.053 120.400 0.340 0.000 2.311 473 D HA -0.198 4.574 4.640 0.220 0.000 0.212 473 D C -0.386 176.212 176.300 0.496 0.000 0.972 473 D CA 2.405 56.611 54.000 0.344 0.000 0.887 473 D CB 0.342 41.376 40.800 0.390 0.000 0.915 473 D HN -0.511 7.977 8.370 0.287 0.054 0.497 474 F N -3.067 117.048 119.950 0.275 0.000 2.111 474 F HA -0.281 4.489 4.527 0.405 0.000 0.433 474 F C -0.529 175.431 175.800 0.265 0.000 1.193 474 F CA 1.096 59.275 58.000 0.297 0.000 1.413 474 F CB -1.622 37.503 39.000 0.210 0.000 2.218 474 F HN -0.819 7.844 8.300 0.704 0.059 0.736 475 W N 0.000 121.352 121.300 0.087 0.000 2.388 475 W HA 0.000 4.713 4.660 0.088 0.000 0.303 475 W CA 0.000 57.372 57.345 0.045 0.000 1.226 475 W CB 0.000 29.460 29.460 0.000 0.000 1.126 475 W HN 0.000 8.336 8.180 0.259 0.000 0.535