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 2e8n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEGV PFRTVSEWLE SIKMQQYTEH FMAAGYTAIE KVVQMTNDDV DATA SEQUENCE KRIGVRLPGH QKRIAYSLLG LKDQVNTVGI PISGPSSG 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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 S N -0.585 115.112 115.700 -0.005 0.000 2.578 2 S HA 0.140 4.607 4.470 -0.004 0.000 0.272 2 S C -1.256 173.341 174.600 -0.005 0.000 1.145 2 S CA -0.761 57.436 58.200 -0.005 0.000 0.835 2 S CB 1.754 64.951 63.200 -0.005 0.000 1.104 2 S HN -0.009 8.297 8.310 -0.005 0.000 0.458 3 S N 2.197 117.894 115.700 -0.005 0.000 2.437 3 S HA 0.486 4.953 4.470 -0.006 0.000 0.305 3 S C -0.486 174.111 174.600 -0.006 0.000 1.109 3 S CA -0.100 58.097 58.200 -0.005 0.000 1.099 3 S CB 0.748 63.945 63.200 -0.005 0.000 1.004 3 S HN 0.384 8.691 8.310 -0.005 0.000 0.475 4 G N 3.187 111.983 108.800 -0.006 0.000 2.696 4 G HA2 0.027 3.984 3.960 -0.006 0.000 0.151 4 G HA3 0.027 3.983 3.960 -0.007 0.000 0.151 4 G C -1.960 172.936 174.900 -0.008 0.000 1.197 4 G CA 0.106 45.202 45.100 -0.007 0.000 1.053 4 G HN 0.095 8.381 8.290 -0.007 0.000 0.546 5 S N 1.582 117.277 115.700 -0.008 0.000 2.422 5 S HA 0.136 4.601 4.470 -0.009 0.000 0.283 5 S C -0.542 174.051 174.600 -0.011 0.000 1.163 5 S CA 0.238 58.432 58.200 -0.010 0.000 1.054 5 S CB 0.309 63.502 63.200 -0.010 0.000 0.967 5 S HN -0.049 8.256 8.310 -0.008 0.000 0.499 6 S N 5.478 121.171 115.700 -0.011 0.000 2.600 6 S HA 0.176 4.637 4.470 -0.014 0.000 0.300 6 S C -0.351 174.241 174.600 -0.014 0.000 1.087 6 S CA -0.223 57.969 58.200 -0.013 0.000 0.965 6 S CB 1.269 64.462 63.200 -0.011 0.000 1.089 6 S HN 0.139 8.443 8.310 -0.010 0.000 0.496 7 G N 2.582 111.372 108.800 -0.017 0.000 2.295 7 G HA2 -0.030 3.919 3.960 -0.018 0.000 0.155 7 G HA3 -0.030 3.919 3.960 -0.018 0.000 0.155 7 G C -1.717 173.169 174.900 -0.024 0.000 1.307 7 G CA -0.277 44.811 45.100 -0.019 0.000 1.140 7 G HN 0.292 8.572 8.290 -0.017 0.000 0.470 8 E N -0.194 119.990 120.200 -0.028 0.000 9.237 8 E HA -0.314 4.012 4.350 -0.040 0.000 0.412 8 E C -0.781 175.796 176.600 -0.039 0.000 1.429 8 E CA 1.113 57.491 56.400 -0.036 0.000 2.483 8 E CB 0.041 29.720 29.700 -0.036 0.000 1.050 8 E HN 0.101 8.446 8.360 -0.026 0.000 0.408 9 G N -2.698 106.073 108.800 -0.049 0.000 2.251 9 G HA2 -0.087 3.970 3.960 -0.048 0.000 0.058 9 G HA3 -0.087 3.846 3.960 -0.045 0.000 0.058 9 G C -2.219 172.640 174.900 -0.069 0.000 0.922 9 G CA -0.430 44.639 45.100 -0.052 0.000 1.133 9 G HN 0.114 8.370 8.290 -0.057 0.000 0.410 10 V N 3.904 123.777 119.914 -0.067 0.000 2.572 10 V HA 0.143 4.210 4.120 -0.088 0.000 0.291 10 V C -0.638 175.384 176.094 -0.121 0.000 1.039 10 V CA -2.259 59.992 62.300 -0.081 0.000 1.055 10 V CB 0.954 32.744 31.823 -0.056 0.000 0.969 10 V HN 0.104 8.261 8.190 -0.054 0.000 0.482 11 P HA 0.018 4.263 4.420 -0.292 0.000 0.215 11 P C -0.504 176.544 177.300 -0.420 0.000 1.157 11 P CA 1.390 64.243 63.100 -0.412 0.000 0.859 11 P CB 0.433 31.706 31.700 -0.711 0.000 0.786 12 F N -1.679 118.272 119.950 0.002 0.000 2.378 12 F HA 0.154 4.697 4.527 0.028 0.000 0.325 12 F C 0.787 176.582 175.800 -0.009 0.000 1.097 12 F CA -0.736 57.275 58.000 0.019 0.000 1.079 12 F CB 0.784 39.826 39.000 0.071 0.000 1.240 12 F HN -0.445 7.709 8.300 -0.245 0.000 0.519 13 R N -1.252 119.367 120.500 0.199 0.000 2.250 13 R HA 0.054 4.435 4.340 0.067 0.000 0.194 13 R C -0.378 175.976 176.300 0.089 0.000 0.927 13 R CA 0.619 56.778 56.100 0.100 0.000 1.052 13 R CB 0.351 30.693 30.300 0.069 0.000 1.055 13 R HN 0.427 8.846 8.270 0.249 0.000 0.537 14 T N -4.899 109.725 114.554 0.117 0.000 2.924 14 T HA 0.341 4.728 4.350 0.062 0.000 0.291 14 T C 0.440 175.188 174.700 0.081 0.000 1.045 14 T CA -2.414 59.734 62.100 0.081 0.000 1.015 14 T CB 3.708 72.617 68.868 0.069 0.000 1.103 14 T HN -0.885 7.456 8.240 0.169 0.000 0.496 15 V N 0.970 120.924 119.914 0.066 0.000 2.626 15 V HA -0.425 3.765 4.120 0.117 0.000 0.252 15 V C 1.109 177.247 176.094 0.074 0.000 1.067 15 V CA 3.863 66.219 62.300 0.093 0.000 1.081 15 V CB -0.174 31.701 31.823 0.085 0.000 0.686 15 V HN 0.811 9.039 8.190 0.062 0.000 0.468 16 S N 0.175 115.896 115.700 0.035 0.000 2.345 16 S HA -0.357 4.098 4.470 -0.024 0.000 0.220 16 S C 1.977 176.539 174.600 -0.063 0.000 1.031 16 S CA 3.326 61.520 58.200 -0.009 0.000 0.996 16 S CB -0.672 62.535 63.200 0.011 0.000 0.882 16 S HN -0.067 8.242 8.310 0.049 0.031 0.445 17 E N 1.290 121.472 120.200 -0.031 0.000 2.204 17 E HA -0.303 4.018 4.350 -0.048 0.000 0.195 17 E C 2.391 178.763 176.600 -0.381 0.000 0.990 17 E CA 2.759 59.121 56.400 -0.063 0.000 0.821 17 E CB -0.557 29.217 29.700 0.123 0.000 0.750 17 E HN -0.645 7.728 8.360 0.021 0.000 0.477 18 W N 1.165 122.054 121.300 -0.686 0.000 2.452 18 W HA -0.271 3.090 4.660 -2.164 0.000 0.313 18 W C 1.141 177.292 176.519 -0.613 0.000 1.176 18 W CA 4.134 60.831 57.345 -1.080 0.000 1.350 18 W CB 0.050 29.089 29.460 -0.702 0.000 1.148 18 W HN -0.738 7.247 8.180 -0.100 0.135 0.498 19 L N -1.319 119.531 121.223 -0.621 0.000 2.017 19 L HA -0.515 3.120 4.340 -1.174 0.000 0.208 19 L C 2.596 179.184 176.870 -0.470 0.000 1.073 19 L CA 3.426 57.828 54.840 -0.730 0.000 0.745 19 L CB -0.334 41.462 42.059 -0.438 0.000 0.894 19 L HN 0.176 8.262 8.230 -0.240 0.000 0.432 20 E N -1.444 118.573 120.200 -0.306 0.000 2.171 20 E HA -0.398 3.843 4.350 -0.182 0.000 0.197 20 E C 2.663 179.136 176.600 -0.212 0.000 0.997 20 E CA 2.987 59.263 56.400 -0.207 0.000 0.810 20 E CB -1.056 28.566 29.700 -0.130 0.000 0.738 20 E HN 0.456 8.555 8.360 -0.263 0.103 0.467 21 S N 0.835 116.364 115.700 -0.285 0.000 2.399 21 S HA -0.205 4.202 4.470 -0.105 0.000 0.231 21 S C 0.956 175.438 174.600 -0.196 0.000 1.022 21 S CA 2.892 60.969 58.200 -0.205 0.000 0.983 21 S CB 0.121 63.179 63.200 -0.236 0.000 0.803 21 S HN -0.427 7.522 8.310 -0.390 0.127 0.480 22 I N -5.940 114.445 120.570 -0.309 0.000 3.884 22 I HA 0.340 4.418 4.170 -0.154 0.000 0.330 22 I C -1.211 174.781 176.117 -0.209 0.000 1.451 22 I CA -1.000 60.153 61.300 -0.245 0.000 1.165 22 I CB 0.018 37.820 38.000 -0.329 0.000 1.097 22 I HN -0.580 7.232 8.210 -0.443 0.132 0.404 23 K N -1.877 118.408 120.400 -0.191 0.000 3.257 23 K HA -0.285 3.945 4.320 -0.151 0.000 0.270 23 K C -1.062 175.417 176.600 -0.202 0.000 0.984 23 K CA 1.200 57.388 56.287 -0.166 0.000 0.739 23 K CB -2.698 29.728 32.500 -0.124 0.000 1.351 23 K HN -0.244 7.699 8.250 -0.190 0.193 0.463 24 M N -3.054 116.413 119.600 -0.222 0.000 2.848 24 M HA 0.187 4.557 4.480 -0.184 0.000 0.420 24 M C 0.829 177.051 176.300 -0.130 0.000 1.304 24 M CA -0.306 54.894 55.300 -0.167 0.000 0.844 24 M CB 0.825 33.340 32.600 -0.141 0.000 1.451 24 M HN -0.161 7.872 8.290 -0.252 0.106 0.511 25 Q N -0.520 119.189 119.800 -0.152 0.000 2.226 25 Q HA -0.285 3.999 4.340 -0.094 0.000 0.204 25 Q C 1.365 177.332 176.000 -0.054 0.000 0.975 25 Q CA 2.818 58.562 55.803 -0.098 0.000 0.866 25 Q CB -0.800 27.882 28.738 -0.093 0.000 0.915 25 Q HN 0.252 8.420 8.270 -0.169 0.000 0.440 26 Q N -1.639 118.080 119.800 -0.136 0.000 2.226 26 Q HA -0.230 4.181 4.340 -0.093 -0.127 0.204 26 Q C 0.437 176.349 176.000 -0.148 0.000 0.975 26 Q CA 2.020 57.716 55.803 -0.179 0.000 0.866 26 Q CB -1.125 27.418 28.738 -0.326 0.000 0.915 26 Q HN 0.111 8.241 8.270 -0.183 0.030 0.440 27 Y N -1.860 118.441 120.300 0.001 0.000 2.523 27 Y HA 0.136 4.608 4.550 -0.130 0.000 0.279 27 Y C 1.546 177.656 175.900 0.349 0.000 1.139 27 Y CA 0.265 58.411 58.100 0.077 0.000 1.296 27 Y CB -0.249 38.297 38.460 0.144 0.000 1.045 27 Y HN -0.568 7.549 8.280 -0.018 0.152 0.538 28 T N 2.478 117.253 114.554 0.369 0.000 2.699 28 T HA -0.536 4.052 4.350 0.396 0.000 0.268 28 T C 1.360 176.281 174.700 0.368 0.000 1.036 28 T CA 5.619 67.919 62.100 0.333 0.000 1.147 28 T CB -0.461 68.492 68.868 0.142 0.000 0.862 28 T HN -0.193 7.983 8.240 0.208 0.189 0.446 29 E N 0.012 120.402 120.200 0.317 0.000 2.160 29 E HA -0.349 4.112 4.350 0.185 0.000 0.195 29 E C 2.735 179.510 176.600 0.292 0.000 0.991 29 E CA 3.221 59.782 56.400 0.268 0.000 0.810 29 E CB -0.425 29.416 29.700 0.234 0.000 0.742 29 E HN 0.231 8.747 8.360 0.275 0.009 0.466 30 H N 0.205 119.406 119.070 0.218 0.000 2.355 30 H HA -0.094 4.519 4.556 0.095 0.000 0.303 30 H C 2.109 177.519 175.328 0.136 0.000 1.061 30 H CA 2.667 58.804 56.048 0.148 0.000 1.368 30 H CB -0.082 29.766 29.762 0.144 0.000 1.412 30 H HN -0.259 8.291 8.280 0.700 0.150 0.523 31 F N 0.488 120.632 119.950 0.324 0.000 2.091 31 F HA -0.498 4.295 4.527 0.443 0.000 0.299 31 F C 2.329 178.242 175.800 0.188 0.000 1.103 31 F CA 4.684 62.887 58.000 0.339 0.000 1.228 31 F CB -0.176 39.045 39.000 0.367 0.000 0.984 31 F HN -0.034 8.692 8.300 0.710 0.000 0.477 32 M N -2.558 117.239 119.600 0.328 0.000 2.067 32 M HA -0.521 4.058 4.480 0.165 0.000 0.260 32 M C 1.961 178.285 176.300 0.041 0.000 1.069 32 M CA 3.595 58.992 55.300 0.161 0.000 1.117 32 M CB -0.591 32.090 32.600 0.135 0.000 1.334 32 M HN -0.171 8.343 8.290 0.379 0.003 0.407 33 A N -2.671 120.164 122.820 0.026 0.000 1.978 33 A HA -0.241 4.055 4.320 -0.040 0.000 0.220 33 A C 1.752 179.273 177.584 -0.105 0.000 1.170 33 A CA 2.397 54.408 52.037 -0.043 0.000 0.636 33 A CB -0.614 18.346 19.000 -0.067 0.000 0.810 33 A HN -0.640 7.554 8.150 0.072 0.000 0.448 34 A N -4.310 118.419 122.820 -0.152 0.000 2.016 34 A HA -0.055 4.127 4.320 -0.230 0.000 0.217 34 A C 0.094 177.345 177.584 -0.555 0.000 1.162 34 A CA 0.411 52.250 52.037 -0.330 0.000 0.662 34 A CB 0.459 19.242 19.000 -0.362 0.000 0.812 34 A HN -0.252 7.736 8.150 -0.072 0.118 0.450 35 G N -3.512 105.015 108.800 -0.456 0.000 2.245 35 G HA2 -0.159 3.741 3.960 -0.167 0.000 0.130 35 G HA3 -0.159 3.578 3.960 -0.373 0.000 0.130 35 G C -0.321 174.384 174.900 -0.325 0.000 1.040 35 G CA -0.402 44.480 45.100 -0.362 0.000 0.713 35 G HN -0.618 7.354 8.290 -0.267 0.158 0.488 36 Y N -1.901 118.483 120.300 0.139 0.000 2.669 36 Y HA 0.308 4.922 4.550 0.107 0.000 0.302 36 Y C -0.104 175.882 175.900 0.144 0.000 1.000 36 Y CA -3.035 55.168 58.100 0.171 0.000 1.222 36 Y CB -0.510 38.161 38.460 0.352 0.000 1.209 36 Y HN -0.189 7.984 8.280 -0.027 0.091 0.571 37 T N -3.148 111.520 114.554 0.191 0.000 2.962 37 T HA -0.270 4.174 4.350 0.155 0.000 0.270 37 T C -0.848 173.911 174.700 0.098 0.000 1.088 37 T CA 1.259 63.439 62.100 0.133 0.000 1.127 37 T CB 0.392 69.310 68.868 0.082 0.000 0.883 37 T HN -0.155 8.106 8.240 0.133 0.059 0.493 38 A N -1.470 121.404 122.820 0.091 0.000 2.350 38 A HA 0.331 4.671 4.320 0.033 0.000 0.324 38 A C 0.013 177.599 177.584 0.004 0.000 1.118 38 A CA -2.415 49.648 52.037 0.043 0.000 0.783 38 A CB 2.696 21.716 19.000 0.035 0.000 1.236 38 A HN -0.552 7.637 8.150 0.120 0.032 0.457 39 I N 2.261 122.796 120.570 -0.058 0.000 2.423 39 I HA -0.455 3.552 4.170 -0.271 0.000 0.254 39 I C 1.228 177.269 176.117 -0.128 0.000 1.151 39 I CA 1.688 62.890 61.300 -0.164 0.000 1.421 39 I CB -0.528 37.371 38.000 -0.168 0.000 1.079 39 I HN 0.588 8.777 8.210 -0.035 0.000 0.431 40 E N -1.405 118.762 120.200 -0.055 0.000 2.160 40 E HA -0.322 3.996 4.350 -0.053 0.000 0.195 40 E C 1.111 177.702 176.600 -0.015 0.000 0.991 40 E CA 2.814 59.193 56.400 -0.035 0.000 0.810 40 E CB -0.761 28.933 29.700 -0.009 0.000 0.742 40 E HN 0.346 8.646 8.360 -0.033 0.040 0.466 41 K N -3.103 117.314 120.400 0.029 0.000 2.308 41 K HA 0.054 4.425 4.320 0.084 0.000 0.197 41 K C 1.824 178.450 176.600 0.044 0.000 1.049 41 K CA 1.796 58.151 56.287 0.112 0.000 0.991 41 K CB 0.568 33.213 32.500 0.242 0.000 0.836 41 K HN -0.415 7.725 8.250 0.034 0.131 0.500 42 V N -0.236 119.640 119.914 -0.063 0.000 2.688 42 V HA -0.309 3.578 4.120 -0.389 0.000 0.256 42 V C 1.231 177.126 176.094 -0.332 0.000 1.084 42 V CA 3.590 65.720 62.300 -0.282 0.000 1.103 42 V CB -0.620 30.940 31.823 -0.438 0.000 0.688 42 V HN -0.231 7.853 8.190 -0.036 0.084 0.480 43 V N -7.795 111.977 119.914 -0.237 0.000 3.052 43 V HA -0.104 3.891 4.120 -0.208 0.000 0.254 43 V C 1.565 177.591 176.094 -0.113 0.000 1.100 43 V CA 1.204 63.394 62.300 -0.183 0.000 1.112 43 V CB -0.295 31.436 31.823 -0.153 0.000 0.738 43 V HN -0.714 7.325 8.190 -0.187 0.039 0.469 44 Q N 0.090 119.841 119.800 -0.082 0.000 2.119 44 Q HA -0.223 4.102 4.340 -0.024 0.000 0.201 44 Q C 1.006 176.985 176.000 -0.035 0.000 0.972 44 Q CA 2.122 57.908 55.803 -0.028 0.000 0.847 44 Q CB 0.136 28.892 28.738 0.028 0.000 0.903 44 Q HN -0.731 7.366 8.270 -0.081 0.124 0.433 45 M N -2.529 117.002 119.600 -0.115 0.000 2.246 45 M HA -0.168 4.469 4.480 -0.001 -0.157 0.327 45 M C -0.613 175.645 176.300 -0.069 0.000 1.090 45 M CA 1.171 56.391 55.300 -0.132 0.000 1.087 45 M CB 0.416 32.711 32.600 -0.509 0.000 1.587 45 M HN -0.590 7.583 8.290 -0.195 0.000 0.444 46 T N 1.106 115.649 114.554 -0.018 0.000 2.897 46 T HA 0.221 4.568 4.350 -0.004 0.000 0.278 46 T C 1.023 175.726 174.700 0.005 0.000 0.981 46 T CA -1.956 60.144 62.100 -0.001 0.000 0.973 46 T CB 2.899 71.775 68.868 0.012 0.000 1.092 46 T HN -0.204 8.310 8.240 0.006 -0.270 0.543 47 N N 0.589 119.300 118.700 0.017 0.000 2.094 47 N HA -0.366 4.396 4.740 0.035 0.000 0.191 47 N C 1.405 176.922 175.510 0.012 0.000 1.023 47 N CA 4.015 57.079 53.050 0.024 0.000 0.857 47 N CB -0.202 38.302 38.487 0.028 0.000 1.013 47 N HN 0.400 8.791 8.380 0.018 0.000 0.426 48 D N -1.492 118.915 120.400 0.011 0.000 2.117 48 D HA -0.215 4.427 4.640 0.003 0.000 0.197 48 D C 2.046 178.348 176.300 0.003 0.000 0.987 48 D CA 2.893 56.897 54.000 0.007 0.000 0.829 48 D CB -0.106 40.701 40.800 0.011 0.000 0.961 48 D HN -0.274 8.095 8.370 0.013 0.009 0.460 49 D N -0.057 120.350 120.400 0.012 0.000 2.158 49 D HA -0.248 4.418 4.640 0.043 0.000 0.197 49 D C 2.293 178.576 176.300 -0.027 0.000 0.995 49 D CA 3.232 57.248 54.000 0.026 0.000 0.846 49 D CB -0.645 40.189 40.800 0.057 0.000 0.941 49 D HN -0.544 7.747 8.370 0.015 0.088 0.456 50 V N -2.328 117.559 119.914 -0.044 0.000 2.688 50 V HA -0.480 3.542 4.120 -0.163 0.000 0.256 50 V C 0.869 176.891 176.094 -0.119 0.000 1.084 50 V CA 3.084 65.333 62.300 -0.086 0.000 1.103 50 V CB -0.234 31.587 31.823 -0.002 0.000 0.688 50 V HN -0.784 7.287 8.190 -0.018 0.108 0.480 51 K N -5.136 115.224 120.400 -0.068 0.000 2.356 51 K HA 0.033 4.533 4.320 -0.083 -0.231 0.195 51 K C 0.416 176.986 176.600 -0.050 0.000 1.037 51 K CA 0.741 56.991 56.287 -0.061 0.000 1.014 51 K CB 0.248 32.729 32.500 -0.030 0.000 0.815 51 K HN -0.216 7.830 8.250 -0.041 0.180 0.507 52 R N -0.948 119.528 120.500 -0.040 0.000 2.112 52 R HA -0.136 4.198 4.340 -0.010 0.000 0.216 52 R C 2.694 178.979 176.300 -0.025 0.000 1.080 52 R CA 1.966 58.055 56.100 -0.018 0.000 0.996 52 R CB 0.664 30.965 30.300 0.002 0.000 0.902 52 R HN -0.550 7.527 8.270 -0.039 0.170 0.449 53 I N -6.688 113.838 120.570 -0.074 0.000 2.315 53 I HA -0.326 3.813 4.170 -0.050 0.000 0.251 53 I C 0.619 176.749 176.117 0.021 0.000 1.125 53 I CA 2.345 63.583 61.300 -0.104 0.000 1.392 53 I CB 0.027 37.788 38.000 -0.400 0.000 1.065 53 I HN 0.112 8.265 8.210 -0.095 0.000 0.424 54 G N -3.298 105.486 108.800 -0.026 0.000 3.611 54 G HA2 -0.208 3.835 3.960 0.138 0.000 0.217 54 G HA3 -0.208 3.899 3.960 0.245 0.000 0.217 54 G C -0.696 174.180 174.900 -0.039 0.000 1.023 54 G CA -0.248 44.902 45.100 0.084 0.000 0.887 54 G HN -0.335 7.867 8.290 -0.099 0.029 0.420 55 V N 1.593 121.326 119.914 -0.302 0.000 2.509 55 V HA -0.346 3.650 4.120 -0.206 0.000 0.297 55 V C -0.145 175.888 176.094 -0.103 0.000 1.014 55 V CA 0.616 62.718 62.300 -0.330 0.000 1.127 55 V CB 0.130 31.615 31.823 -0.564 0.000 0.925 55 V HN -0.234 7.699 8.190 -0.429 0.000 0.480 56 R N 5.798 126.287 120.500 -0.019 0.000 2.394 56 R HA 0.121 4.443 4.340 -0.029 0.000 0.220 56 R C -0.352 175.924 176.300 -0.040 0.000 0.887 56 R CA -0.073 56.014 56.100 -0.020 0.000 1.034 56 R CB 0.739 31.041 30.300 0.003 0.000 1.179 56 R HN 0.265 8.560 8.270 0.041 0.000 0.561 57 L N 0.391 121.573 121.223 -0.067 0.000 2.453 57 L HA 0.289 4.561 4.340 -0.113 0.000 0.261 57 L C -0.396 176.424 176.870 -0.083 0.000 1.179 57 L CA -2.126 52.631 54.840 -0.139 0.000 0.813 57 L CB -0.098 41.724 42.059 -0.394 0.000 1.110 57 L HN -0.232 7.977 8.230 -0.036 0.000 0.466 58 P HA -0.099 4.307 4.420 -0.023 0.000 0.215 58 P C 1.611 178.908 177.300 -0.006 0.000 1.157 58 P CA 2.211 65.291 63.100 -0.033 0.000 0.859 58 P CB 0.070 31.750 31.700 -0.035 0.000 0.786 59 G N -1.756 107.041 108.800 -0.005 0.000 2.453 59 G HA2 -0.265 3.720 3.960 0.041 0.000 0.215 59 G HA3 -0.265 3.745 3.960 0.083 0.000 0.215 59 G C 0.866 175.865 174.900 0.166 0.000 1.201 59 G CA 1.819 46.959 45.100 0.066 0.000 0.784 59 G HN 0.421 8.681 8.290 -0.051 0.000 0.545 60 H N 2.257 121.348 119.070 0.036 0.000 2.460 60 H HA -0.310 4.294 4.556 0.080 0.000 0.297 60 H C 2.535 177.856 175.328 -0.012 0.000 1.103 60 H CA 1.978 58.062 56.048 0.060 0.000 1.292 60 H CB -0.498 29.363 29.762 0.165 0.000 1.376 60 H HN 0.103 8.467 8.280 0.139 0.000 0.531 61 Q N -0.913 118.946 119.800 0.098 0.000 1.994 61 Q HA -0.295 4.048 4.340 0.004 0.000 0.198 61 Q C 1.958 177.993 176.000 0.059 0.000 0.976 61 Q CA 3.270 59.094 55.803 0.035 0.000 0.828 61 Q CB 0.096 28.839 28.738 0.009 0.000 0.894 61 Q HN -0.453 7.742 8.270 0.091 0.130 0.432 62 K N -0.314 120.118 120.400 0.054 0.000 2.103 62 K HA -0.364 4.000 4.320 0.072 0.000 0.207 62 K C 2.522 179.180 176.600 0.095 0.000 1.048 62 K CA 3.435 59.758 56.287 0.059 0.000 0.930 62 K CB -0.202 32.304 32.500 0.010 0.000 0.716 62 K HN -0.342 7.934 8.250 0.044 0.000 0.444 63 R N -1.637 118.908 120.500 0.076 0.000 2.117 63 R HA -0.284 4.104 4.340 0.080 0.000 0.243 63 R C 2.837 179.161 176.300 0.040 0.000 1.143 63 R CA 3.422 59.558 56.100 0.060 0.000 0.968 63 R CB -0.206 30.109 30.300 0.025 0.000 0.863 63 R HN 0.292 8.597 8.270 0.075 0.010 0.444 64 I N -1.648 118.948 120.570 0.043 0.000 2.339 64 I HA -0.412 3.685 4.170 -0.121 0.000 0.245 64 I C 1.220 177.462 176.117 0.207 0.000 1.096 64 I CA 3.015 64.346 61.300 0.052 0.000 1.408 64 I CB 0.049 38.121 38.000 0.121 0.000 1.092 64 I HN -0.680 7.458 8.210 0.059 0.107 0.423 65 A N 0.778 123.707 122.820 0.183 0.000 1.892 65 A HA -0.405 4.024 4.320 0.181 0.000 0.218 65 A C 1.748 179.472 177.584 0.233 0.000 1.188 65 A CA 3.309 55.458 52.037 0.186 0.000 0.631 65 A CB -0.845 18.237 19.000 0.136 0.000 0.822 65 A HN 0.412 8.646 8.150 0.140 0.000 0.447 66 Y N -2.168 118.182 120.300 0.085 0.000 2.274 66 Y HA -0.320 4.272 4.550 0.070 0.000 0.290 66 Y C 1.942 177.916 175.900 0.123 0.000 1.145 66 Y CA 2.015 60.163 58.100 0.080 0.000 1.203 66 Y CB -0.170 38.322 38.460 0.053 0.000 0.984 66 Y HN 0.407 8.758 8.280 0.305 0.112 0.533 67 S N -0.593 115.223 115.700 0.193 0.000 2.406 67 S HA -0.211 4.336 4.470 0.128 0.000 0.228 67 S C 2.280 177.087 174.600 0.345 0.000 1.020 67 S CA 3.005 61.359 58.200 0.256 0.000 0.965 67 S CB -0.593 62.765 63.200 0.263 0.000 0.798 67 S HN -0.778 7.548 8.310 0.238 0.126 0.488 68 L N 0.866 122.277 121.223 0.313 0.000 2.131 68 L HA -0.359 4.007 4.340 0.043 0.000 0.210 68 L C 1.448 178.334 176.870 0.028 0.000 1.092 68 L CA 2.979 57.899 54.840 0.133 0.000 0.759 68 L CB -0.346 41.781 42.059 0.113 0.000 0.903 68 L HN -0.010 8.315 8.230 0.326 0.101 0.435 69 L N -2.580 118.655 121.223 0.020 0.000 2.012 69 L HA -0.388 3.944 4.340 -0.013 0.000 0.210 69 L C 2.390 179.229 176.870 -0.052 0.000 1.073 69 L CA 3.149 57.971 54.840 -0.030 0.000 0.748 69 L CB -1.235 40.783 42.059 -0.069 0.000 0.891 69 L HN -0.666 7.576 8.230 0.048 0.016 0.431 70 G N -2.546 106.220 108.800 -0.058 0.000 2.422 70 G HA2 -0.270 3.654 3.960 -0.060 0.000 0.218 70 G HA3 -0.270 3.681 3.960 -0.015 0.000 0.218 70 G C 1.188 176.076 174.900 -0.021 0.000 1.140 70 G CA 1.647 46.724 45.100 -0.038 0.000 0.775 70 G HN -0.623 7.628 8.290 -0.065 0.000 0.545 71 L N 1.544 122.751 121.223 -0.027 0.000 1.976 71 L HA -0.479 3.819 4.340 -0.069 0.000 0.209 71 L C 1.939 178.758 176.870 -0.085 0.000 1.071 71 L CA 3.051 57.837 54.840 -0.090 0.000 0.746 71 L CB -0.371 41.553 42.059 -0.226 0.000 0.890 71 L HN -0.753 7.346 8.230 -0.006 0.128 0.432 72 K N -2.114 118.240 120.400 -0.076 0.000 2.147 72 K HA -0.390 3.891 4.320 -0.066 0.000 0.205 72 K C 2.791 179.364 176.600 -0.046 0.000 1.049 72 K CA 3.377 59.628 56.287 -0.060 0.000 0.936 72 K CB -0.471 32.001 32.500 -0.047 0.000 0.722 72 K HN -0.439 7.767 8.250 -0.074 0.000 0.446 73 D N -0.574 119.800 120.400 -0.043 0.000 2.123 73 D HA -0.168 4.453 4.640 -0.032 0.000 0.200 73 D C 2.110 178.386 176.300 -0.041 0.000 0.976 73 D CA 3.303 57.280 54.000 -0.038 0.000 0.831 73 D CB 0.220 40.997 40.800 -0.038 0.000 0.974 73 D HN -0.485 7.749 8.370 -0.046 0.109 0.469 74 Q N -0.563 119.208 119.800 -0.048 0.000 2.020 74 Q HA -0.313 3.996 4.340 -0.052 0.000 0.202 74 Q C 2.925 178.894 176.000 -0.051 0.000 0.982 74 Q CA 3.083 58.853 55.803 -0.054 0.000 0.838 74 Q CB 0.215 28.912 28.738 -0.068 0.000 0.899 74 Q HN -0.101 7.957 8.270 -0.049 0.182 0.423 75 V N -1.293 118.589 119.914 -0.053 0.000 2.469 75 V HA -0.402 3.690 4.120 -0.047 0.000 0.251 75 V C 0.663 176.735 176.094 -0.037 0.000 1.064 75 V CA 2.728 65.000 62.300 -0.047 0.000 1.066 75 V CB -0.088 31.704 31.823 -0.050 0.000 0.667 75 V HN -0.311 7.843 8.190 -0.059 0.000 0.461 76 N N -1.931 116.748 118.700 -0.035 0.000 2.080 76 N HA -0.113 4.612 4.740 -0.025 0.000 0.189 76 N C 0.579 176.074 175.510 -0.025 0.000 1.036 76 N CA 2.044 55.078 53.050 -0.027 0.000 0.846 76 N CB 0.635 39.107 38.487 -0.025 0.000 1.015 76 N HN -0.688 7.546 8.380 -0.038 0.123 0.423 77 T N 1.197 115.734 114.554 -0.028 0.000 2.822 77 T HA -0.188 4.148 4.350 -0.022 0.000 0.288 77 T C 1.006 175.690 174.700 -0.026 0.000 0.991 77 T CA 1.503 63.587 62.100 -0.026 0.000 1.176 77 T CB 0.263 69.113 68.868 -0.030 0.000 0.951 77 T HN -0.314 7.907 8.240 -0.031 0.000 0.526 78 V N 2.963 122.864 119.914 -0.022 0.000 2.667 78 V HA -0.263 3.845 4.120 -0.021 0.000 0.252 78 V C -0.196 175.885 176.094 -0.022 0.000 1.065 78 V CA 2.004 64.292 62.300 -0.020 0.000 1.083 78 V CB 0.121 31.934 31.823 -0.016 0.000 0.692 78 V HN 0.213 8.391 8.190 -0.019 0.000 0.468 79 G N -2.607 106.179 108.800 -0.023 0.000 3.354 79 G HA2 0.243 4.188 3.960 -0.025 0.000 0.174 79 G HA3 0.243 4.190 3.960 -0.021 0.000 0.174 79 G C -1.811 173.073 174.900 -0.027 0.000 1.140 79 G CA -0.653 44.433 45.100 -0.024 0.000 0.897 79 G HN -0.660 7.592 8.290 -0.022 0.024 0.685 80 I N -1.468 119.087 120.570 -0.025 0.000 2.612 80 I HA 0.553 4.703 4.170 -0.033 0.000 0.295 80 I C -1.250 174.852 176.117 -0.024 0.000 1.011 80 I CA -2.709 58.575 61.300 -0.027 0.000 1.326 80 I CB 0.219 38.205 38.000 -0.024 0.000 1.427 80 I HN -0.175 8.022 8.210 -0.022 0.000 0.537 81 P HA 0.157 4.565 4.420 -0.021 0.000 0.272 81 P C -0.208 177.082 177.300 -0.016 0.000 1.240 81 P CA -0.423 62.664 63.100 -0.022 0.000 0.791 81 P CB 0.777 32.463 31.700 -0.024 0.000 0.978 82 I N -2.529 118.034 120.570 -0.012 0.000 3.211 82 I HA 0.063 4.228 4.170 -0.009 0.000 0.297 82 I C -0.397 175.716 176.117 -0.007 0.000 1.095 82 I CA 0.121 61.416 61.300 -0.009 0.000 1.239 82 I CB 0.415 38.411 38.000 -0.006 0.000 1.455 82 I HN -0.281 7.921 8.210 -0.013 0.000 0.630 83 S N 1.284 116.982 115.700 -0.005 0.000 2.694 83 S HA 0.093 4.563 4.470 -0.001 0.000 0.273 83 S C -1.268 173.331 174.600 -0.001 0.000 1.180 83 S CA -0.659 57.540 58.200 -0.003 0.000 0.864 83 S CB 1.543 64.740 63.200 -0.004 0.000 1.198 83 S HN 0.108 8.415 8.310 -0.004 0.000 0.499 84 G N 0.047 108.847 108.800 0.000 0.000 2.664 84 G HA2 0.221 4.182 3.960 0.001 0.000 0.216 84 G HA3 0.221 4.182 3.960 0.002 0.000 0.216 84 G C -1.207 173.693 174.900 -0.000 0.000 1.243 84 G CA 0.128 45.229 45.100 0.001 0.000 0.859 84 G HN 0.129 8.419 8.290 0.000 0.000 0.574 85 P HA 0.099 4.519 4.420 -0.000 0.000 0.267 85 P C -1.572 175.727 177.300 -0.002 0.000 1.328 85 P CA 0.231 63.331 63.100 -0.001 0.000 0.990 85 P CB -0.710 30.990 31.700 -0.000 0.000 1.168 86 S N 1.752 117.451 115.700 -0.002 0.000 2.548 86 S HA 0.085 4.553 4.470 -0.003 0.000 0.278 86 S C -0.096 174.502 174.600 -0.003 0.000 1.150 86 S CA -0.244 57.954 58.200 -0.003 0.000 0.907 86 S CB 1.571 64.769 63.200 -0.004 0.000 1.108 86 S HN -0.242 8.067 8.310 -0.002 0.000 0.459 87 S N 3.520 119.218 115.700 -0.003 0.000 2.641 87 S HA 0.153 4.622 4.470 -0.002 0.000 0.251 87 S C 0.662 175.260 174.600 -0.003 0.000 1.332 87 S CA 0.348 58.546 58.200 -0.003 0.000 0.968 87 S CB 0.455 63.653 63.200 -0.003 0.000 0.987 87 S HN 0.108 8.416 8.310 -0.003 0.000 0.587 88 G N 0.000 108.798 108.800 -0.003 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 88 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 88 G HN 0.000 8.288 8.290 -0.003 0.000 0.925