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 2yty_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRLL GRNSNSKRLL GYVATLKDNF GFIETANHDK EIFFHYSEFS DATA SEQUENCE GDVDSLELGD MVEYSLSKGK GNKVSAEKVN KTSGPSSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 1 G C 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 S N -0.266 115.428 115.700 -0.009 0.000 3.460 2 S HA -0.203 4.263 4.470 -0.007 0.000 0.637 2 S C -1.271 173.325 174.600 -0.007 0.000 2.505 2 S CA 0.200 58.396 58.200 -0.007 0.000 2.686 2 S CB 0.744 63.941 63.200 -0.005 0.000 0.330 2 S HN -0.060 8.244 8.310 -0.010 0.000 1.795 3 S N 0.408 116.105 115.700 -0.006 0.000 2.627 3 S HA 0.280 4.746 4.470 -0.006 0.000 0.283 3 S C -0.443 174.155 174.600 -0.004 0.000 1.127 3 S CA -0.586 57.611 58.200 -0.005 0.000 0.863 3 S CB 1.878 65.075 63.200 -0.005 0.000 1.121 3 S HN 0.012 8.319 8.310 -0.005 0.000 0.479 4 G N 2.257 111.055 108.800 -0.003 0.000 2.458 4 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.066 4 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.066 4 G C -0.405 174.494 174.900 -0.002 0.000 0.986 4 G CA 0.271 45.370 45.100 -0.002 0.000 1.131 4 G HN 0.203 8.491 8.290 -0.004 0.000 0.453 5 S N 0.827 116.527 115.700 -0.001 0.000 2.402 5 S HA -0.207 4.263 4.470 0.000 0.000 0.229 5 S C 0.287 174.886 174.600 -0.001 0.000 1.021 5 S CA 0.413 58.613 58.200 0.000 0.000 0.974 5 S CB 0.198 63.398 63.200 0.002 0.000 0.800 5 S HN 0.058 8.368 8.310 -0.000 0.000 0.484 6 S N -0.227 115.472 115.700 -0.002 0.000 3.416 6 S HA -0.088 4.378 4.470 -0.005 0.000 0.534 6 S C -0.198 174.400 174.600 -0.003 0.000 0.664 6 S CA 0.373 58.571 58.200 -0.004 0.000 1.377 6 S CB 0.099 63.296 63.200 -0.005 0.000 1.037 6 S HN -0.194 8.093 8.310 -0.002 0.022 0.845 7 G N 3.737 112.535 108.800 -0.002 0.000 2.580 7 G HA2 0.029 3.991 3.960 0.002 0.000 0.225 7 G HA3 0.029 3.990 3.960 0.001 0.000 0.225 7 G C -0.648 174.251 174.900 -0.002 0.000 1.521 7 G CA -0.188 44.912 45.100 0.000 0.000 1.068 7 G HN 0.129 8.417 8.290 -0.003 0.000 0.564 8 R N 0.255 120.755 120.500 0.000 0.000 2.666 8 R HA 0.135 4.474 4.340 -0.003 0.000 0.275 8 R C -0.893 175.403 176.300 -0.006 0.000 1.266 8 R CA -0.338 55.762 56.100 -0.001 0.000 1.401 8 R CB -1.019 29.284 30.300 0.005 0.000 1.145 8 R HN 0.298 8.570 8.270 0.003 0.000 0.581 9 L N 0.504 121.719 121.223 -0.014 0.000 2.624 9 L HA 0.166 4.491 4.340 -0.026 0.000 0.222 9 L C 0.156 177.009 176.870 -0.029 0.000 1.046 9 L CA -0.215 54.610 54.840 -0.025 0.000 0.872 9 L CB 1.364 43.404 42.059 -0.032 0.000 1.190 9 L HN 0.005 8.227 8.230 -0.013 0.000 0.487 10 L N -2.294 118.915 121.223 -0.023 0.000 2.395 10 L HA 0.252 4.573 4.340 -0.030 0.000 0.269 10 L C 0.195 177.054 176.870 -0.017 0.000 1.133 10 L CA 0.401 55.227 54.840 -0.024 0.000 0.812 10 L CB 0.346 42.392 42.059 -0.021 0.000 1.125 10 L HN -0.574 7.645 8.230 -0.020 0.000 0.452 11 G N 1.766 110.555 108.800 -0.018 0.000 3.420 11 G HA2 0.109 4.063 3.960 -0.009 0.000 0.183 11 G HA3 0.109 4.062 3.960 -0.011 0.000 0.183 11 G C -0.963 173.930 174.900 -0.013 0.000 1.315 11 G CA -0.156 44.936 45.100 -0.013 0.000 0.958 11 G HN 0.010 8.287 8.290 -0.023 0.000 0.745 12 R N 1.022 121.515 120.500 -0.012 0.000 2.637 12 R HA 0.243 4.576 4.340 -0.012 0.000 0.291 12 R C -1.518 174.773 176.300 -0.016 0.000 0.963 12 R CA -0.402 55.691 56.100 -0.012 0.000 0.901 12 R CB 1.491 31.787 30.300 -0.008 0.000 1.160 12 R HN 0.043 8.307 8.270 -0.011 0.000 0.457 13 N N 1.865 120.554 118.700 -0.017 0.000 2.581 13 N HA 0.180 4.906 4.740 -0.023 0.000 0.279 13 N C -1.147 174.351 175.510 -0.019 0.000 1.124 13 N CA 0.722 53.759 53.050 -0.021 0.000 0.833 13 N CB 1.089 39.560 38.487 -0.026 0.000 1.338 13 N HN 0.337 8.708 8.380 -0.015 0.000 0.533 14 S N 1.713 117.403 115.700 -0.018 0.000 2.571 14 S HA 0.000 4.460 4.470 -0.017 0.000 0.205 14 S C -0.782 173.809 174.600 -0.015 0.000 0.865 14 S CA 0.853 59.044 58.200 -0.016 0.000 1.315 14 S CB 0.243 63.436 63.200 -0.012 0.000 0.952 14 S HN 0.149 8.448 8.310 -0.018 0.000 0.363 15 N N 2.025 120.718 118.700 -0.012 0.000 2.458 15 N HA 0.153 4.887 4.740 -0.011 0.000 0.274 15 N C -1.577 173.927 175.510 -0.011 0.000 1.242 15 N CA 0.244 53.288 53.050 -0.010 0.000 0.904 15 N CB 0.546 39.030 38.487 -0.005 0.000 1.206 15 N HN -0.135 8.238 8.380 -0.012 0.000 0.510 16 S N 0.333 116.022 115.700 -0.017 0.000 2.736 16 S HA 0.125 4.586 4.470 -0.015 0.000 0.285 16 S C -0.647 173.933 174.600 -0.035 0.000 1.163 16 S CA -0.247 57.940 58.200 -0.021 0.000 1.025 16 S CB 1.151 64.340 63.200 -0.019 0.000 1.030 16 S HN -0.307 7.915 8.310 -0.020 0.076 0.486 17 K N 5.471 125.848 120.400 -0.039 0.000 2.118 17 K HA 0.049 4.337 4.320 -0.054 0.000 0.240 17 K C -0.676 175.870 176.600 -0.090 0.000 1.035 17 K CA -0.058 56.195 56.287 -0.058 0.000 0.899 17 K CB 1.034 33.502 32.500 -0.053 0.000 1.085 17 K HN 0.406 8.638 8.250 -0.029 0.000 0.498 18 R N -0.712 119.719 120.500 -0.115 0.000 2.711 18 R HA 0.339 4.569 4.340 -0.184 0.000 0.284 18 R C -0.459 175.696 176.300 -0.242 0.000 0.968 18 R CA -0.886 55.112 56.100 -0.170 0.000 0.924 18 R CB 1.484 31.701 30.300 -0.138 0.000 1.162 18 R HN 0.157 8.368 8.270 -0.099 0.000 0.465 19 L N 0.967 121.946 121.223 -0.407 0.000 2.403 19 L HA 0.498 4.628 4.340 -0.350 0.000 0.253 19 L C -1.853 174.628 176.870 -0.648 0.000 1.045 19 L CA -0.953 53.552 54.840 -0.559 0.000 0.845 19 L CB 4.078 45.658 42.059 -0.799 0.000 1.447 19 L HN 0.176 8.146 8.230 -0.433 0.000 0.411 20 L N -2.451 118.490 121.223 -0.470 0.000 2.309 20 L HA 1.021 5.397 4.340 -0.262 -0.192 0.261 20 L C -0.500 176.320 176.870 -0.084 0.000 1.021 20 L CA -1.901 52.771 54.840 -0.280 0.000 0.823 20 L CB 4.351 46.273 42.059 -0.229 0.000 1.366 20 L HN 0.249 8.258 8.230 -0.368 0.000 0.423 21 G N -2.993 105.726 108.800 -0.134 0.000 2.619 21 G HA2 0.458 4.241 3.960 -0.295 0.000 0.305 21 G HA3 0.458 4.498 3.960 0.134 0.000 0.305 21 G C -2.906 171.695 174.900 -0.499 0.000 1.330 21 G CA 0.469 45.453 45.100 -0.193 0.000 0.789 21 G HN -0.482 7.692 8.290 -0.192 0.000 0.487 22 Y N -3.748 116.641 120.300 0.150 0.000 2.373 22 Y HA 0.581 5.392 4.550 0.111 -0.194 0.336 22 Y C -0.173 175.808 175.900 0.134 0.000 0.979 22 Y CA -1.739 56.438 58.100 0.129 0.000 1.080 22 Y CB 3.319 41.860 38.460 0.134 0.000 1.190 22 Y HN -0.495 7.850 8.280 0.108 0.000 0.446 23 V N 5.070 125.140 119.914 0.260 0.000 2.479 23 V HA -0.321 4.083 4.120 0.238 -0.141 0.284 23 V C 0.391 176.622 176.094 0.229 0.000 0.981 23 V CA 1.328 63.761 62.300 0.223 0.000 1.139 23 V CB -1.935 29.987 31.823 0.165 0.000 0.947 23 V HN 0.001 8.340 8.190 0.248 0.000 0.468 24 A N 9.343 132.318 122.820 0.258 0.000 1.903 24 A HA 0.105 4.536 4.320 0.186 0.000 0.213 24 A C -0.020 177.688 177.584 0.207 0.000 1.185 24 A CA 1.460 53.630 52.037 0.222 0.000 0.628 24 A CB 1.237 20.374 19.000 0.229 0.000 0.830 24 A HN 0.415 8.744 8.150 0.298 0.000 0.446 25 T N -2.613 112.107 114.554 0.276 0.000 2.982 25 T HA 0.199 4.655 4.350 0.176 0.000 0.321 25 T C -2.407 172.430 174.700 0.228 0.000 1.229 25 T CA -0.002 62.249 62.100 0.251 0.000 1.044 25 T CB 3.091 72.151 68.868 0.320 0.000 1.184 25 T HN -0.678 7.766 8.240 0.340 0.000 0.477 26 L N 3.587 124.895 121.223 0.142 0.000 2.372 26 L HA 0.234 4.631 4.340 0.096 0.000 0.274 26 L C -1.071 175.813 176.870 0.023 0.000 0.988 26 L CA -0.479 54.414 54.840 0.089 0.000 0.833 26 L CB 1.920 44.023 42.059 0.073 0.000 1.236 26 L HN 0.404 8.707 8.230 0.121 0.000 0.410 27 K N 3.813 124.171 120.400 -0.071 0.000 2.450 27 K HA 0.363 4.597 4.320 -0.142 0.000 0.248 27 K C -0.863 175.546 176.600 -0.318 0.000 1.056 27 K CA -2.229 53.919 56.287 -0.232 0.000 0.974 27 K CB 1.858 34.073 32.500 -0.475 0.000 1.334 27 K HN 0.142 8.350 8.250 -0.071 0.000 0.516 28 D N -0.643 119.509 120.400 -0.414 0.000 3.072 28 D HA 0.178 4.581 4.640 -0.395 0.000 0.250 28 D C -0.768 175.131 176.300 -0.669 0.000 1.304 28 D CA 0.620 54.356 54.000 -0.440 0.000 0.861 28 D CB -1.435 39.205 40.800 -0.266 0.000 1.062 28 D HN 0.170 8.302 8.370 -0.396 0.000 0.481 29 N N -2.434 115.648 118.700 -1.029 0.000 2.416 29 N HA -0.099 4.104 4.740 -0.897 0.000 0.326 29 N C -2.510 172.531 175.510 -0.782 0.000 0.742 29 N CA 0.885 53.384 53.050 -0.919 0.000 0.558 29 N CB 1.319 39.464 38.487 -0.569 0.000 2.406 29 N HN -0.628 7.029 8.380 -1.064 0.084 1.113 30 F N -6.509 113.175 119.950 -0.444 0.000 2.686 30 F HA 0.559 4.951 4.527 -0.225 0.000 0.311 30 F C -2.310 173.190 175.800 -0.499 0.000 1.128 30 F CA -2.157 55.602 58.000 -0.403 0.000 0.946 30 F CB 2.009 40.720 39.000 -0.482 0.000 1.336 30 F HN -0.740 6.817 8.300 -1.237 0.000 0.457 31 G N -2.828 105.495 108.800 -0.795 0.000 2.658 31 G HA2 0.729 4.641 3.960 -0.214 0.000 0.292 31 G HA3 0.729 4.434 3.960 -0.425 0.000 0.292 31 G C -3.166 171.238 174.900 -0.828 0.000 1.320 31 G CA -1.265 43.446 45.100 -0.648 0.000 0.933 31 G HN -0.271 7.150 8.290 -1.449 0.000 0.476 32 F N -2.709 117.320 119.950 0.131 0.000 2.579 32 F HA 0.946 5.773 4.527 0.185 -0.189 0.324 32 F C -0.493 175.486 175.800 0.299 0.000 1.058 32 F CA -2.075 56.053 58.000 0.213 0.000 0.944 32 F CB 5.071 44.168 39.000 0.162 0.000 1.245 32 F HN 0.108 8.574 8.300 0.277 0.000 0.477 33 I N -0.303 120.522 120.570 0.426 0.000 2.498 33 I HA 0.291 4.758 4.170 0.257 -0.142 0.290 33 I C -1.434 174.795 176.117 0.187 0.000 1.032 33 I CA -0.906 60.532 61.300 0.230 0.000 1.073 33 I CB 3.688 41.692 38.000 0.007 0.000 1.251 33 I HN 0.088 8.568 8.210 0.451 0.000 0.426 34 E N 7.676 128.008 120.200 0.221 0.000 2.115 34 E HA 0.441 4.903 4.350 0.188 0.000 0.282 34 E C 0.766 177.496 176.600 0.217 0.000 0.987 34 E CA -1.017 55.525 56.400 0.236 0.000 0.797 34 E CB 2.235 32.123 29.700 0.314 0.000 1.086 34 E HN 0.548 8.957 8.360 0.255 0.104 0.397 35 T N 4.918 119.546 114.554 0.123 0.000 2.619 35 T HA -0.086 4.325 4.350 0.102 0.000 0.330 35 T C 0.472 175.129 174.700 -0.071 0.000 1.037 35 T CA -0.022 62.116 62.100 0.062 0.000 1.005 35 T CB 0.958 69.853 68.868 0.046 0.000 1.084 35 T HN -0.415 7.892 8.240 0.111 0.000 0.521 36 A N -0.742 122.008 122.820 -0.117 0.000 2.016 36 A HA -0.128 4.083 4.320 -0.182 0.000 0.217 36 A C 0.409 177.656 177.584 -0.561 0.000 1.162 36 A CA 2.155 54.047 52.037 -0.240 0.000 0.662 36 A CB -0.213 18.754 19.000 -0.055 0.000 0.812 36 A HN 0.476 8.602 8.150 -0.040 0.000 0.450 37 N N -2.595 115.911 118.700 -0.323 0.000 2.409 37 N HA -0.063 4.602 4.740 -0.125 0.000 0.179 37 N C -0.443 174.992 175.510 -0.125 0.000 1.032 37 N CA 0.132 53.073 53.050 -0.182 0.000 0.898 37 N CB 0.401 38.861 38.487 -0.044 0.000 0.971 37 N HN -0.276 7.968 8.380 -0.184 0.026 0.441 38 H N -6.878 112.242 119.070 0.084 0.000 2.862 38 H HA -0.307 4.301 4.556 0.087 0.000 0.290 38 H C -1.021 174.336 175.328 0.049 0.000 1.211 38 H CA 1.364 57.455 56.048 0.072 0.000 1.140 38 H CB -2.934 26.865 29.762 0.062 0.000 1.341 38 H HN -0.293 7.675 8.280 -0.296 0.134 0.392 39 D N -2.491 117.969 120.400 0.100 0.000 2.455 39 D HA 0.107 4.791 4.640 0.074 0.000 0.228 39 D C -0.244 176.087 176.300 0.051 0.000 1.070 39 D CA 0.938 54.980 54.000 0.069 0.000 0.881 39 D CB 1.819 42.648 40.800 0.049 0.000 1.087 39 D HN 0.059 8.447 8.370 0.061 0.019 0.498 40 K N -0.630 119.802 120.400 0.053 0.000 2.346 40 K HA 0.273 4.614 4.320 0.034 0.000 0.238 40 K C -2.318 174.321 176.600 0.064 0.000 1.039 40 K CA -0.692 55.624 56.287 0.048 0.000 0.861 40 K CB 2.639 35.167 32.500 0.047 0.000 1.278 40 K HN -0.491 7.793 8.250 0.057 0.000 0.460 41 E N -0.653 119.588 120.200 0.069 0.000 2.314 41 E HA 0.712 5.321 4.350 0.122 -0.186 0.272 41 E C -1.369 175.336 176.600 0.175 0.000 0.884 41 E CA -1.253 55.217 56.400 0.117 0.000 0.753 41 E CB 3.570 33.307 29.700 0.061 0.000 1.213 41 E HN 0.256 8.652 8.360 0.059 0.000 0.432 42 I N -0.258 120.430 120.570 0.197 0.000 2.488 42 I HA 0.142 4.408 4.170 0.160 0.000 0.299 42 I C -1.436 174.898 176.117 0.361 0.000 0.984 42 I CA -2.974 58.429 61.300 0.172 0.000 1.250 42 I CB 1.401 39.334 38.000 -0.111 0.000 1.389 42 I HN 0.122 8.445 8.210 0.187 0.000 0.488 43 F N 7.092 127.125 119.950 0.138 0.000 2.426 43 F HA 0.394 4.840 4.527 -0.135 0.000 0.348 43 F C -2.032 173.814 175.800 0.077 0.000 1.124 43 F CA -2.056 55.953 58.000 0.015 0.000 1.008 43 F CB 2.905 41.894 39.000 -0.020 0.000 1.139 43 F HN -0.327 8.171 8.300 0.330 0.000 0.452 44 F N 4.682 124.211 119.950 -0.701 0.000 2.561 44 F HA 0.618 4.968 4.527 -0.295 0.000 0.313 44 F C -2.439 173.082 175.800 -0.465 0.000 1.126 44 F CA -2.381 55.359 58.000 -0.432 0.000 0.918 44 F CB 3.033 41.944 39.000 -0.147 0.000 1.199 44 F HN -0.076 7.568 8.300 -1.094 0.000 0.444 45 H N 5.051 123.939 119.070 -0.303 0.000 2.505 45 H HA 0.152 4.527 4.556 -0.303 0.000 0.351 45 H C 0.076 175.511 175.328 0.179 0.000 1.151 45 H CA -1.016 54.946 56.048 -0.143 0.000 1.339 45 H CB 3.091 32.847 29.762 -0.010 0.000 1.483 45 H HN 0.221 8.540 8.280 0.065 0.000 0.558 46 Y N 3.324 123.305 120.300 -0.533 0.000 2.315 46 Y HA -0.257 4.260 4.550 -0.054 0.000 0.288 46 Y C 0.442 176.235 175.900 -0.178 0.000 1.154 46 Y CA 2.809 60.729 58.100 -0.300 0.000 1.229 46 Y CB 0.013 38.251 38.460 -0.371 0.000 0.980 46 Y HN 0.050 8.064 8.280 -0.443 0.000 0.540 47 S N -3.401 112.186 115.700 -0.188 0.000 2.428 47 S HA -0.205 4.289 4.470 0.041 0.000 0.230 47 S C 1.140 175.812 174.600 0.119 0.000 1.014 47 S CA 2.124 60.346 58.200 0.037 0.000 0.957 47 S CB 0.395 63.693 63.200 0.163 0.000 0.784 47 S HN -0.742 7.103 8.310 -0.725 0.030 0.499 48 E N -0.200 120.103 120.200 0.171 0.000 2.216 48 E HA -0.068 4.354 4.350 0.119 0.000 0.192 48 E C -0.288 176.388 176.600 0.127 0.000 0.988 48 E CA 1.023 57.518 56.400 0.159 0.000 0.834 48 E CB 0.496 30.315 29.700 0.199 0.000 0.772 48 E HN -0.610 7.719 8.360 0.188 0.144 0.479 49 F N 1.421 121.386 119.950 0.024 0.000 2.467 49 F HA 0.014 4.666 4.527 -0.084 -0.175 0.362 49 F C -0.383 175.376 175.800 -0.070 0.000 1.090 49 F CA 0.668 58.634 58.000 -0.057 0.000 1.202 49 F CB 0.881 39.822 39.000 -0.097 0.000 1.113 49 F HN -0.775 7.583 8.300 0.311 0.128 0.541 50 S N 9.169 124.628 115.700 -0.401 0.000 2.528 50 S HA 0.198 4.646 4.470 -0.035 0.000 0.303 50 S C -0.923 173.523 174.600 -0.257 0.000 1.123 50 S CA -0.277 57.798 58.200 -0.207 0.000 1.138 50 S CB 0.088 63.181 63.200 -0.179 0.000 0.984 50 S HN 0.640 8.486 8.310 -0.773 0.000 0.474 51 G N 5.064 113.885 108.800 0.036 0.000 2.563 51 G HA2 -0.048 3.930 3.960 0.029 0.000 0.068 51 G HA3 -0.048 3.973 3.960 0.100 0.000 0.068 51 G C -2.691 172.343 174.900 0.223 0.000 1.001 51 G CA 0.652 45.821 45.100 0.115 0.000 1.188 51 G HN -0.336 8.051 8.290 0.161 0.000 0.512 52 D N -0.120 120.456 120.400 0.293 0.000 2.795 52 D HA 0.163 4.836 4.640 0.055 0.000 0.335 52 D C -0.014 176.237 176.300 -0.083 0.000 1.262 52 D CA -0.756 53.300 54.000 0.092 0.000 0.885 52 D CB -0.506 40.327 40.800 0.054 0.000 1.047 52 D HN -0.015 8.617 8.370 0.436 0.000 0.500 53 V N 0.454 120.164 119.914 -0.338 0.000 2.568 53 V HA -0.392 2.975 4.120 -1.255 0.000 0.253 53 V C -0.509 175.309 176.094 -0.459 0.000 1.072 53 V CA 2.380 64.153 62.300 -0.880 0.000 1.084 53 V CB 0.307 31.355 31.823 -1.293 0.000 0.676 53 V HN -0.054 8.056 8.190 -0.134 0.000 0.469 54 D N -4.179 116.090 120.400 -0.218 0.000 2.234 54 D HA -0.113 4.506 4.640 -0.035 0.000 0.205 54 D C 0.141 176.405 176.300 -0.059 0.000 0.962 54 D CA 1.803 55.759 54.000 -0.073 0.000 0.855 54 D CB 0.136 40.931 40.800 -0.009 0.000 0.951 54 D HN 0.387 8.614 8.370 -0.177 0.036 0.500 55 S N -0.065 115.596 115.700 -0.065 0.000 2.446 55 S HA -0.059 4.400 4.470 -0.019 0.000 0.225 55 S C 0.928 175.505 174.600 -0.038 0.000 1.016 55 S CA 1.124 59.305 58.200 -0.032 0.000 0.943 55 S CB 0.894 64.088 63.200 -0.010 0.000 0.786 55 S HN -0.404 7.705 8.310 -0.082 0.152 0.508 56 L N 1.901 123.073 121.223 -0.085 0.000 2.516 56 L HA -0.315 4.009 4.340 -0.025 0.000 0.288 56 L C -0.747 176.106 176.870 -0.029 0.000 1.246 56 L CA 1.164 55.962 54.840 -0.070 0.000 0.844 56 L CB 0.628 42.580 42.059 -0.178 0.000 1.106 56 L HN -0.607 7.443 8.230 -0.144 0.094 0.509 57 E N -1.017 119.188 120.200 0.009 0.000 2.442 57 E HA 0.210 4.574 4.350 0.023 0.000 0.261 57 E C -0.880 175.754 176.600 0.057 0.000 0.935 57 E CA -1.952 54.465 56.400 0.028 0.000 0.856 57 E CB 2.252 31.968 29.700 0.027 0.000 1.571 57 E HN -0.178 8.193 8.360 0.020 0.000 0.431 58 L N -0.507 120.752 121.223 0.060 0.000 2.315 58 L HA -0.236 4.296 4.340 0.103 -0.130 0.283 58 L C 1.259 178.175 176.870 0.076 0.000 1.089 58 L CA 1.067 55.954 54.840 0.078 0.000 0.833 58 L CB -0.630 41.467 42.059 0.065 0.000 1.170 58 L HN 0.353 8.610 8.230 0.046 0.000 0.442 59 G N 4.306 113.173 108.800 0.112 0.000 2.278 59 G HA2 -0.306 3.709 3.960 0.090 0.000 0.210 59 G HA3 -0.306 3.687 3.960 0.054 0.000 0.210 59 G C -0.167 174.838 174.900 0.175 0.000 1.000 59 G CA -0.627 44.536 45.100 0.104 0.000 0.635 59 G HN 0.216 8.593 8.290 0.146 0.000 0.495 60 D N 1.951 122.441 120.400 0.150 0.000 2.378 60 D HA 0.008 4.731 4.640 0.138 0.000 0.238 60 D C -0.699 175.723 176.300 0.204 0.000 1.180 60 D CA 1.388 55.477 54.000 0.149 0.000 0.895 60 D CB 0.785 41.641 40.800 0.093 0.000 1.192 60 D HN -0.550 7.818 8.370 0.118 0.074 0.438 61 M N -0.299 119.395 119.600 0.158 0.000 2.409 61 M HA 0.727 5.444 4.480 0.061 -0.201 0.329 61 M C -0.485 175.838 176.300 0.039 0.000 1.180 61 M CA 0.272 55.622 55.300 0.084 0.000 1.053 61 M CB 2.901 35.539 32.600 0.063 0.000 1.586 61 M HN 0.263 8.632 8.290 0.131 0.000 0.461 62 V N -4.406 115.506 119.914 -0.002 0.000 3.159 62 V HA 0.466 4.593 4.120 0.012 0.000 0.308 62 V C -2.795 173.291 176.094 -0.012 0.000 1.190 62 V CA -2.575 59.733 62.300 0.013 0.000 1.037 62 V CB 3.665 35.512 31.823 0.041 0.000 1.060 62 V HN -0.182 7.976 8.190 -0.054 0.000 0.437 63 E N 0.968 121.139 120.200 -0.048 0.000 2.187 63 E HA 0.774 5.208 4.350 -0.157 -0.178 0.268 63 E C -1.292 175.285 176.600 -0.038 0.000 0.896 63 E CA -2.379 53.960 56.400 -0.102 0.000 0.766 63 E CB 3.385 33.002 29.700 -0.137 0.000 1.142 63 E HN 0.117 8.431 8.360 -0.075 0.000 0.408 64 Y N 2.205 122.429 120.300 -0.127 0.000 2.744 64 Y HA 0.471 4.946 4.550 -0.125 0.000 0.330 64 Y C -2.727 173.132 175.900 -0.067 0.000 1.263 64 Y CA -1.559 56.477 58.100 -0.106 0.000 1.065 64 Y CB 2.162 40.565 38.460 -0.096 0.000 1.306 64 Y HN 0.019 8.009 8.280 -0.482 0.000 0.459 65 S N -2.464 113.339 115.700 0.172 0.000 2.638 65 S HA 0.374 4.804 4.470 -0.067 0.000 0.274 65 S C -2.071 172.643 174.600 0.190 0.000 1.157 65 S CA -0.466 57.775 58.200 0.069 0.000 0.826 65 S CB 3.457 66.657 63.200 -0.000 0.000 1.139 65 S HN 0.212 8.711 8.310 0.314 0.000 0.474 66 L N -0.705 120.588 121.223 0.117 0.000 2.354 66 L HA 0.418 4.841 4.340 0.138 0.000 0.264 66 L C -0.655 176.256 176.870 0.068 0.000 1.008 66 L CA -0.501 54.409 54.840 0.117 0.000 0.819 66 L CB 2.768 44.902 42.059 0.126 0.000 1.339 66 L HN 0.356 8.621 8.230 0.058 0.000 0.420 67 S N 0.228 115.967 115.700 0.065 0.000 2.612 67 S HA 0.220 4.712 4.470 0.036 0.000 0.203 67 S C -0.813 173.813 174.600 0.042 0.000 0.965 67 S CA 0.435 58.662 58.200 0.045 0.000 1.157 67 S CB 0.042 63.267 63.200 0.041 0.000 1.526 67 S HN 0.361 8.717 8.310 0.076 0.000 0.423 68 K N 0.367 120.793 120.400 0.043 0.000 2.536 68 K HA 0.257 4.596 4.320 0.031 0.000 0.269 68 K C 0.112 176.731 176.600 0.031 0.000 0.965 68 K CA -0.702 55.607 56.287 0.036 0.000 0.860 68 K CB 1.552 34.077 32.500 0.042 0.000 1.423 68 K HN -0.403 7.875 8.250 0.046 0.000 0.438 69 G N 0.600 109.415 108.800 0.024 0.000 2.468 69 G HA2 0.025 3.997 3.960 0.019 0.000 0.264 69 G HA3 0.025 3.995 3.960 0.016 0.000 0.264 69 G C -0.684 174.229 174.900 0.021 0.000 1.460 69 G CA -0.394 44.718 45.100 0.020 0.000 1.060 69 G HN -0.037 8.266 8.290 0.022 0.000 0.543 70 K N 0.421 120.831 120.400 0.017 0.000 2.310 70 K HA 0.030 4.363 4.320 0.021 0.000 0.290 70 K C -0.296 176.313 176.600 0.015 0.000 1.077 70 K CA 0.073 56.370 56.287 0.017 0.000 0.922 70 K CB -0.637 31.871 32.500 0.014 0.000 1.057 70 K HN 0.050 8.309 8.250 0.014 0.000 0.479 71 G N 2.870 111.680 108.800 0.018 0.000 2.601 71 G HA2 0.066 4.032 3.960 0.010 0.000 0.291 71 G HA3 0.066 4.033 3.960 0.012 0.000 0.291 71 G C -2.005 172.904 174.900 0.016 0.000 1.456 71 G CA 0.271 45.379 45.100 0.014 0.000 0.804 71 G HN -0.357 7.947 8.290 0.023 0.000 0.499 72 N N -1.828 116.878 118.700 0.009 0.000 2.354 72 N HA -0.089 4.661 4.740 0.016 0.000 0.179 72 N C 0.032 175.548 175.510 0.011 0.000 1.021 72 N CA 0.550 53.606 53.050 0.009 0.000 0.887 72 N CB 0.507 38.994 38.487 0.000 0.000 0.974 72 N HN -0.179 8.204 8.380 0.004 0.000 0.437 73 K N 0.423 120.825 120.400 0.005 0.000 2.262 73 K HA 0.034 4.352 4.320 -0.004 0.000 0.288 73 K C -1.248 175.368 176.600 0.027 0.000 1.090 73 K CA -0.580 55.707 56.287 0.001 0.000 0.918 73 K CB -1.440 31.048 32.500 -0.021 0.000 1.139 73 K HN -0.343 7.883 8.250 0.002 0.026 0.462 74 V N 3.745 123.691 119.914 0.053 0.000 2.735 74 V HA 0.298 4.462 4.120 0.073 0.000 0.310 74 V C -1.986 174.185 176.094 0.129 0.000 1.061 74 V CA -1.734 60.615 62.300 0.082 0.000 0.913 74 V CB 2.071 33.943 31.823 0.081 0.000 1.005 74 V HN -0.049 8.175 8.190 0.055 0.000 0.428 75 S N 5.850 121.636 115.700 0.144 0.000 2.546 75 S HA 0.259 5.032 4.470 0.251 -0.152 0.274 75 S C -1.876 172.819 174.600 0.160 0.000 1.121 75 S CA -1.168 57.156 58.200 0.206 0.000 0.887 75 S CB 3.341 66.704 63.200 0.271 0.000 1.094 75 S HN 0.006 8.388 8.310 0.119 0.000 0.474 76 A N 0.608 123.520 122.820 0.152 0.000 2.242 76 A HA 0.743 5.330 4.320 0.156 -0.173 0.304 76 A C -0.774 176.896 177.584 0.143 0.000 1.100 76 A CA -1.811 50.306 52.037 0.132 0.000 0.860 76 A CB 2.062 21.090 19.000 0.046 0.000 1.168 76 A HN -0.001 8.258 8.150 0.180 0.000 0.503 77 E N -2.864 117.408 120.200 0.120 0.000 2.352 77 E HA 0.168 4.745 4.350 0.104 -0.165 0.280 77 E C -1.539 175.085 176.600 0.039 0.000 0.930 77 E CA -0.922 55.531 56.400 0.088 0.000 0.765 77 E CB 2.510 32.257 29.700 0.079 0.000 1.219 77 E HN 0.008 8.449 8.360 0.135 0.000 0.434 78 K N -1.409 118.998 120.400 0.012 0.000 3.257 78 K HA -0.373 4.044 4.320 -0.062 -0.134 0.270 78 K C -1.149 175.369 176.600 -0.136 0.000 0.984 78 K CA 0.831 57.084 56.287 -0.055 0.000 0.739 78 K CB -2.241 30.232 32.500 -0.045 0.000 1.351 78 K HN 0.390 8.665 8.250 0.041 0.000 0.463 79 V N -1.806 117.999 119.914 -0.182 0.000 2.811 79 V HA -0.113 4.061 4.120 -0.209 -0.180 0.302 79 V C -0.539 175.091 176.094 -0.773 0.000 1.063 79 V CA 0.007 62.104 62.300 -0.338 0.000 1.088 79 V CB 1.039 32.684 31.823 -0.296 0.000 0.982 79 V HN -0.591 7.541 8.190 -0.097 0.000 0.485 80 N N 4.070 122.366 118.700 -0.673 0.000 2.446 80 N HA 0.265 4.189 4.740 -1.360 0.000 0.272 80 N C -1.801 173.491 175.510 -0.363 0.000 1.127 80 N CA -1.022 51.582 53.050 -0.743 0.000 0.896 80 N CB 2.864 41.095 38.487 -0.427 0.000 1.658 80 N HN 0.096 8.236 8.380 -0.400 0.000 0.483 81 K N 2.505 122.782 120.400 -0.204 0.000 2.414 81 K HA -0.184 4.162 4.320 0.043 0.000 0.272 81 K C -0.456 176.115 176.600 -0.048 0.000 0.993 81 K CA 1.576 57.860 56.287 -0.004 0.000 0.964 81 K CB 0.751 33.306 32.500 0.093 0.000 0.925 81 K HN 0.369 8.457 8.250 -0.270 0.000 0.487 82 T N 2.473 117.013 114.554 -0.024 0.000 2.982 82 T HA 0.164 4.492 4.350 -0.037 0.000 0.321 82 T C -1.370 173.324 174.700 -0.011 0.000 1.229 82 T CA -0.930 61.150 62.100 -0.033 0.000 1.044 82 T CB 1.417 70.250 68.868 -0.058 0.000 1.184 82 T HN 0.221 8.461 8.240 0.001 0.000 0.477 83 S N 3.179 118.873 115.700 -0.010 0.000 2.652 83 S HA 0.303 4.781 4.470 0.014 0.000 0.270 83 S C -0.394 174.207 174.600 0.001 0.000 1.243 83 S CA -0.621 57.581 58.200 0.003 0.000 0.999 83 S CB 0.909 64.110 63.200 0.002 0.000 0.973 83 S HN -0.051 8.248 8.310 -0.018 0.000 0.544 84 G N 0.270 109.078 108.800 0.014 0.000 3.015 84 G HA2 0.264 4.226 3.960 0.003 0.000 0.281 84 G HA3 0.264 4.241 3.960 0.028 0.000 0.281 84 G C -2.806 172.103 174.900 0.016 0.000 1.386 84 G CA -0.863 44.246 45.100 0.015 0.000 0.959 84 G HN 0.056 8.358 8.290 0.021 0.000 0.522 85 P HA 0.168 4.594 4.420 0.009 0.000 0.271 85 P C -1.367 175.944 177.300 0.019 0.000 1.220 85 P CA 0.049 63.157 63.100 0.015 0.000 0.768 85 P CB 0.632 32.340 31.700 0.014 0.000 0.848 86 S N 0.679 116.388 115.700 0.015 0.000 2.611 86 S HA 0.068 4.548 4.470 0.017 0.000 0.270 86 S C -1.162 173.445 174.600 0.011 0.000 1.131 86 S CA -0.562 57.647 58.200 0.016 0.000 0.826 86 S CB 0.962 64.173 63.200 0.019 0.000 1.095 86 S HN -0.154 8.163 8.310 0.011 0.000 0.461 87 S N 2.700 118.407 115.700 0.010 0.000 2.571 87 S HA 0.051 4.525 4.470 0.007 0.000 0.297 87 S C 0.201 174.805 174.600 0.007 0.000 1.234 87 S CA 0.713 58.918 58.200 0.008 0.000 1.120 87 S CB 0.221 63.425 63.200 0.007 0.000 0.923 87 S HN 0.054 8.371 8.310 0.012 0.000 0.504 88 G N 0.000 108.803 108.800 0.006 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 88 G CA 0.000 45.103 45.100 0.005 0.000 0.502 88 G HN 0.000 8.293 8.290 0.005 0.000 0.925