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 1wf0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVFV GRCTGDMTED ELREFFSQYG DVMDVFIPKP FRAFAFVTFA DATA SEQUENCE DDQIAQSLCG EDLIIKGISV HISNAEPKHN SNSGPSSG 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 3.966 3.960 0.009 0.000 0.244 1 G C 0.000 174.906 174.900 0.011 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 S N 1.270 116.977 115.700 0.011 0.000 2.371 2 S HA 0.017 4.493 4.470 0.010 0.000 0.224 2 S C 0.223 174.831 174.600 0.014 0.000 1.029 2 S CA 0.871 59.078 58.200 0.011 0.000 0.978 2 S CB 0.441 63.647 63.200 0.011 0.000 0.833 2 S HN 0.161 8.478 8.310 0.012 0.000 0.466 3 S N 0.480 116.190 115.700 0.017 0.000 2.385 3 S HA 0.073 4.555 4.470 0.020 0.000 0.191 3 S C -0.701 173.914 174.600 0.025 0.000 1.196 3 S CA -0.224 57.989 58.200 0.021 0.000 1.178 3 S CB 0.655 63.867 63.200 0.022 0.000 1.258 3 S HN -0.615 7.705 8.310 0.017 0.000 0.430 4 G N 2.511 111.325 108.800 0.024 0.000 2.367 4 G HA2 -0.023 3.952 3.960 0.026 0.000 0.280 4 G HA3 -0.023 3.949 3.960 0.020 0.000 0.280 4 G C -0.409 174.513 174.900 0.035 0.000 1.175 4 G CA -0.492 44.624 45.100 0.026 0.000 1.001 4 G HN 0.044 8.346 8.290 0.021 0.000 0.437 5 S N 2.421 118.149 115.700 0.046 0.000 2.629 5 S HA -0.170 4.349 4.470 0.082 0.000 0.302 5 S C 0.191 174.822 174.600 0.053 0.000 1.244 5 S CA 0.978 59.219 58.200 0.068 0.000 1.098 5 S CB 0.552 63.801 63.200 0.082 0.000 0.858 5 S HN 0.201 8.536 8.310 0.043 0.000 0.502 6 S N 6.828 122.560 115.700 0.055 0.000 2.561 6 S HA 0.165 4.638 4.470 0.005 0.000 0.245 6 S C -0.583 174.000 174.600 -0.028 0.000 1.001 6 S CA -0.072 58.141 58.200 0.023 0.000 1.002 6 S CB 0.478 63.703 63.200 0.042 0.000 0.805 6 S HN -0.013 8.343 8.310 0.077 0.000 0.458 7 G N 0.031 108.800 108.800 -0.052 0.000 2.348 7 G HA2 0.519 4.317 3.960 -0.637 0.000 0.312 7 G HA3 0.519 4.261 3.960 -0.364 0.000 0.312 7 G C -1.810 172.851 174.900 -0.399 0.000 1.126 7 G CA -0.892 43.962 45.100 -0.409 0.000 0.865 7 G HN -0.745 7.495 8.290 0.060 0.087 0.474 8 V N -1.281 118.311 119.914 -0.537 0.000 2.715 8 V HA 0.817 4.883 4.120 -0.256 -0.099 0.310 8 V C -1.969 173.926 176.094 -0.332 0.000 1.054 8 V CA -3.054 59.050 62.300 -0.328 0.000 0.928 8 V CB 2.793 34.522 31.823 -0.156 0.000 1.007 8 V HN -0.017 7.766 8.190 -0.679 0.000 0.437 9 F N 3.110 123.114 119.950 0.090 0.000 2.371 9 F HA 0.464 5.336 4.527 0.234 -0.205 0.363 9 F C 0.711 176.606 175.800 0.159 0.000 1.122 9 F CA -1.945 56.149 58.000 0.157 0.000 1.129 9 F CB 0.402 39.449 39.000 0.078 0.000 1.173 9 F HN 0.198 8.549 8.300 0.086 0.000 0.489 10 V N 6.798 126.930 119.914 0.364 0.000 2.276 10 V HA 0.138 4.606 4.120 0.284 -0.177 0.249 10 V C 0.448 176.723 176.094 0.302 0.000 1.160 10 V CA -0.409 62.072 62.300 0.302 0.000 1.042 10 V CB -0.968 31.023 31.823 0.280 0.000 1.224 10 V HN 0.358 8.776 8.190 0.380 0.000 0.496 11 G N 2.997 111.953 108.800 0.260 0.000 2.570 11 G HA2 0.047 4.273 3.960 0.197 0.000 0.276 11 G HA3 0.047 4.066 3.960 0.097 0.000 0.276 11 G C -0.642 174.340 174.900 0.135 0.000 1.346 11 G CA -1.370 43.831 45.100 0.169 0.000 1.034 11 G HN -0.564 7.893 8.290 0.279 0.000 0.512 12 R N -3.486 117.059 120.500 0.074 0.000 3.405 12 R HA -0.397 3.966 4.340 0.037 0.000 0.258 12 R C -0.845 175.503 176.300 0.080 0.000 1.030 12 R CA 1.000 57.138 56.100 0.063 0.000 0.691 12 R CB -1.943 28.400 30.300 0.072 0.000 1.093 12 R HN 0.461 8.755 8.270 0.040 0.000 0.448 13 C N -3.113 116.245 119.300 0.097 0.000 2.656 13 C HA 0.137 4.659 4.460 0.105 0.000 0.404 13 C C -1.104 173.997 174.990 0.184 0.000 1.423 13 C CA -1.599 57.504 59.018 0.142 0.000 1.784 13 C CB 2.944 30.812 27.740 0.212 0.000 2.093 13 C HN 0.077 8.230 8.230 0.072 0.121 0.492 14 T N -1.505 113.178 114.554 0.214 0.000 2.742 14 T HA 0.127 4.628 4.350 0.251 0.000 0.282 14 T C -0.202 174.579 174.700 0.135 0.000 1.025 14 T CA -1.101 61.118 62.100 0.198 0.000 1.020 14 T CB 2.313 71.226 68.868 0.075 0.000 1.317 14 T HN -0.363 7.979 8.240 0.170 0.000 0.538 15 G N -0.641 108.154 108.800 -0.008 0.000 2.595 15 G HA2 0.052 3.682 3.960 -0.551 0.000 0.213 15 G HA3 0.052 3.872 3.960 -0.234 0.000 0.213 15 G C 0.023 174.820 174.900 -0.172 0.000 1.141 15 G CA 0.160 45.111 45.100 -0.250 0.000 0.806 15 G HN 0.092 8.409 8.290 0.045 0.000 0.530 16 D N 0.185 120.535 120.400 -0.083 0.000 2.158 16 D HA -0.176 4.422 4.640 -0.070 0.000 0.197 16 D C 0.797 177.054 176.300 -0.072 0.000 0.995 16 D CA 2.038 55.998 54.000 -0.066 0.000 0.846 16 D CB 0.373 41.150 40.800 -0.038 0.000 0.941 16 D HN -0.558 7.784 8.370 -0.047 0.000 0.456 17 M N -1.838 117.720 119.600 -0.069 0.000 2.232 17 M HA -0.128 4.323 4.480 -0.049 0.000 0.321 17 M C -0.603 175.650 176.300 -0.078 0.000 1.101 17 M CA 0.638 55.902 55.300 -0.059 0.000 1.181 17 M CB 0.375 32.953 32.600 -0.037 0.000 1.432 17 M HN -0.624 7.613 8.290 -0.060 0.017 0.457 18 T N -4.815 109.711 114.554 -0.048 0.000 2.907 18 T HA 0.292 4.594 4.350 -0.080 0.000 0.292 18 T C 0.659 175.352 174.700 -0.011 0.000 1.043 18 T CA -2.107 59.965 62.100 -0.046 0.000 1.003 18 T CB 2.499 71.347 68.868 -0.033 0.000 1.084 18 T HN -0.219 8.003 8.240 -0.030 0.000 0.483 19 E N 0.854 121.048 120.200 -0.010 0.000 2.233 19 E HA -0.464 3.907 4.350 0.034 0.000 0.199 19 E C 0.917 177.544 176.600 0.046 0.000 1.004 19 E CA 4.427 60.842 56.400 0.025 0.000 0.819 19 E CB -0.729 28.990 29.700 0.032 0.000 0.738 19 E HN 0.652 8.993 8.360 -0.031 0.000 0.478 20 D N -2.000 118.421 120.400 0.034 0.000 2.123 20 D HA -0.186 4.482 4.640 0.048 0.000 0.200 20 D C 2.320 178.657 176.300 0.062 0.000 0.976 20 D CA 3.130 57.155 54.000 0.043 0.000 0.831 20 D CB -0.880 39.937 40.800 0.027 0.000 0.974 20 D HN 0.351 8.695 8.370 0.017 0.036 0.469 21 E N 0.364 120.593 120.200 0.049 0.000 2.012 21 E HA -0.327 4.058 4.350 0.059 0.000 0.197 21 E C 2.605 179.275 176.600 0.115 0.000 1.007 21 E CA 2.959 59.393 56.400 0.057 0.000 0.816 21 E CB -0.191 29.516 29.700 0.012 0.000 0.762 21 E HN -0.518 7.770 8.360 0.029 0.089 0.451 22 L N -2.273 119.028 121.223 0.130 0.000 2.042 22 L HA -0.378 4.101 4.340 0.232 0.000 0.210 22 L C 2.004 179.089 176.870 0.358 0.000 1.076 22 L CA 3.559 58.558 54.840 0.265 0.000 0.749 22 L CB -0.480 41.762 42.059 0.305 0.000 0.893 22 L HN -0.578 7.706 8.230 0.090 0.000 0.432 23 R N -1.179 119.450 120.500 0.215 0.000 2.117 23 R HA -0.509 3.920 4.340 0.149 0.000 0.243 23 R C 1.844 178.246 176.300 0.169 0.000 1.143 23 R CA 3.836 60.031 56.100 0.157 0.000 0.968 23 R CB -0.392 29.954 30.300 0.078 0.000 0.863 23 R HN -0.181 8.182 8.270 0.155 0.000 0.444 24 E N -2.619 117.676 120.200 0.158 0.000 2.230 24 E HA -0.226 4.187 4.350 0.106 0.000 0.192 24 E C 1.827 178.523 176.600 0.160 0.000 0.987 24 E CA 2.225 58.703 56.400 0.132 0.000 0.841 24 E CB 0.186 29.946 29.700 0.099 0.000 0.783 24 E HN -0.319 8.020 8.360 0.151 0.112 0.481 25 F N -0.072 119.898 119.950 0.034 0.000 2.293 25 F HA -0.182 4.340 4.527 -0.009 0.000 0.297 25 F C 0.882 176.690 175.800 0.014 0.000 1.089 25 F CA 2.726 60.700 58.000 -0.043 0.000 1.377 25 F CB 0.821 39.706 39.000 -0.190 0.000 1.051 25 F HN -0.291 8.080 8.300 0.306 0.113 0.511 26 F N -3.490 116.583 119.950 0.205 0.000 2.727 26 F HA 0.110 4.770 4.527 0.222 0.000 0.302 26 F C 0.486 176.442 175.800 0.261 0.000 1.097 26 F CA 0.270 58.406 58.000 0.227 0.000 1.330 26 F CB -0.484 38.644 39.000 0.213 0.000 1.084 26 F HN 0.279 8.777 8.300 0.366 0.021 0.578 27 S N -2.926 112.937 115.700 0.272 0.000 2.496 27 S HA -0.036 4.660 4.470 0.214 -0.098 0.224 27 S C 0.904 175.568 174.600 0.107 0.000 0.996 27 S CA 2.083 60.390 58.200 0.179 0.000 0.927 27 S CB 0.059 63.323 63.200 0.106 0.000 0.774 27 S HN -0.603 7.634 8.310 0.203 0.195 0.524 28 Q N -0.883 118.934 119.800 0.027 0.000 2.269 28 Q HA -0.173 4.105 4.340 -0.103 0.000 0.201 28 Q C 0.922 176.800 176.000 -0.204 0.000 0.946 28 Q CA 2.259 57.966 55.803 -0.160 0.000 0.877 28 Q CB -0.214 28.304 28.738 -0.365 0.000 0.963 28 Q HN -0.225 8.028 8.270 0.048 0.046 0.472 29 Y N -1.196 119.090 120.300 -0.024 0.000 2.231 29 Y HA -0.033 4.490 4.550 -0.044 0.000 0.294 29 Y C 0.443 176.357 175.900 0.024 0.000 1.120 29 Y CA 0.620 58.716 58.100 -0.006 0.000 1.141 29 Y CB 0.606 39.081 38.460 0.026 0.000 1.022 29 Y HN -0.275 8.201 8.280 0.371 0.027 0.523 30 G N -2.460 106.514 108.800 0.291 0.000 3.000 30 G HA2 0.094 4.128 3.960 0.124 0.000 0.170 30 G HA3 0.094 4.166 3.960 0.187 0.000 0.170 30 G C -2.866 172.177 174.900 0.239 0.000 1.160 30 G CA 0.084 45.309 45.100 0.209 0.000 0.945 30 G HN -0.862 7.679 8.290 0.419 0.000 0.593 31 D N 1.132 121.692 120.400 0.266 0.000 2.434 31 D HA 0.198 4.926 4.640 0.147 0.000 0.275 31 D C -1.406 174.999 176.300 0.176 0.000 1.172 31 D CA -0.570 53.541 54.000 0.185 0.000 0.916 31 D CB 1.513 42.382 40.800 0.115 0.000 1.041 31 D HN 0.116 8.662 8.370 0.294 0.000 0.501 32 V N 3.986 123.941 119.914 0.069 0.000 2.382 32 V HA -0.199 3.615 4.120 -0.658 -0.089 0.250 32 V C -0.233 175.756 176.094 -0.176 0.000 1.069 32 V CA 0.626 62.737 62.300 -0.315 0.000 1.130 32 V CB -0.011 31.563 31.823 -0.414 0.000 1.165 32 V HN 0.303 8.577 8.190 0.140 0.000 0.483 33 M N 6.940 126.462 119.600 -0.130 0.000 2.147 33 M HA -0.394 4.073 4.480 -0.022 0.000 0.253 33 M C 0.558 176.819 176.300 -0.065 0.000 1.075 33 M CA 3.125 58.388 55.300 -0.062 0.000 1.085 33 M CB 0.198 32.774 32.600 -0.040 0.000 1.305 33 M HN 0.146 8.444 8.290 -0.119 -0.079 0.409 34 D N -7.638 112.695 120.400 -0.112 0.000 2.725 34 D HA 0.125 4.742 4.640 -0.039 0.000 0.292 34 D C -2.501 173.751 176.300 -0.080 0.000 1.288 34 D CA -0.444 53.523 54.000 -0.055 0.000 0.784 34 D CB 3.578 44.381 40.800 0.005 0.000 1.308 34 D HN -0.737 7.518 8.370 -0.193 -0.001 0.429 35 V N -0.063 119.857 119.914 0.009 0.000 2.524 35 V HA 0.266 4.372 4.120 -0.024 0.000 0.297 35 V C -1.907 174.295 176.094 0.180 0.000 1.035 35 V CA -0.596 61.727 62.300 0.037 0.000 0.867 35 V CB 1.863 33.697 31.823 0.019 0.000 1.004 35 V HN 0.231 8.445 8.190 0.040 0.000 0.426 36 F N 7.753 127.763 119.950 0.100 0.000 2.556 36 F HA 0.419 4.996 4.527 0.083 0.000 0.327 36 F C -2.317 173.587 175.800 0.172 0.000 1.059 36 F CA -2.597 55.487 58.000 0.140 0.000 0.953 36 F CB 4.642 43.756 39.000 0.190 0.000 1.227 36 F HN 0.237 8.732 8.300 0.325 0.000 0.478 37 I N 5.004 124.877 120.570 -1.162 0.000 2.464 37 I HA 0.233 4.111 4.170 -0.487 0.000 0.277 37 I C -2.237 173.087 176.117 -1.321 0.000 1.040 37 I CA -3.891 56.875 61.300 -0.890 0.000 1.153 37 I CB 1.676 39.413 38.000 -0.439 0.000 1.274 37 I HN -0.022 7.435 8.210 -1.255 0.000 0.469 38 P HA 0.062 4.413 4.420 -0.116 0.000 0.271 38 P C -1.751 175.471 177.300 -0.130 0.000 1.218 38 P CA -0.590 62.336 63.100 -0.290 0.000 0.780 38 P CB 0.751 32.565 31.700 0.188 0.000 0.901 39 K N 0.433 120.844 120.400 0.018 0.000 2.267 39 K HA 0.313 4.747 4.320 -0.007 -0.118 0.246 39 K C -1.221 175.417 176.600 0.062 0.000 0.954 39 K CA -2.736 53.567 56.287 0.026 0.000 0.824 39 K CB 0.453 32.973 32.500 0.033 0.000 1.167 39 K HN -0.021 8.296 8.250 0.111 0.000 0.431 40 P HA 0.085 4.531 4.420 0.042 0.000 0.271 40 P C -2.310 174.991 177.300 0.001 0.000 1.216 40 P CA -0.127 62.998 63.100 0.042 0.000 0.771 40 P CB 0.581 32.307 31.700 0.043 0.000 0.864 41 F N 2.891 122.712 119.950 -0.214 0.000 2.445 41 F HA -0.036 4.068 4.527 -0.817 -0.067 0.359 41 F C -0.973 174.667 175.800 -0.267 0.000 1.101 41 F CA -0.129 57.608 58.000 -0.438 0.000 1.177 41 F CB 1.272 40.037 39.000 -0.392 0.000 1.110 41 F HN -0.093 8.277 8.300 0.117 0.000 0.522 42 R N 9.178 129.090 120.500 -0.980 0.000 2.494 42 R HA 0.074 4.177 4.340 -0.395 0.000 0.284 42 R C -1.044 174.875 176.300 -0.636 0.000 1.525 42 R CA -1.185 54.608 56.100 -0.511 0.000 1.460 42 R CB 0.173 30.452 30.300 -0.034 0.000 1.134 42 R HN 0.251 7.690 8.270 -1.383 0.000 0.592 43 A N 1.507 123.685 122.820 -1.070 0.000 2.771 43 A HA -0.366 3.912 4.320 -0.255 -0.111 0.294 43 A C -2.211 175.181 177.584 -0.320 0.000 1.500 43 A CA 1.330 53.073 52.037 -0.490 0.000 0.829 43 A CB -0.935 17.990 19.000 -0.125 0.000 0.998 43 A HN 0.484 7.845 8.150 -1.316 0.000 0.526 44 F N -6.546 112.936 119.950 -0.779 0.000 2.641 44 F HA 0.963 5.744 4.527 -0.034 -0.275 0.308 44 F C -2.742 173.074 175.800 0.028 0.000 1.105 44 F CA -3.077 54.789 58.000 -0.224 0.000 0.964 44 F CB 3.346 42.224 39.000 -0.204 0.000 1.294 44 F HN -0.587 6.471 8.300 -2.027 0.026 0.442 45 A N -0.533 122.518 122.820 0.386 0.000 2.556 45 A HA 0.296 4.695 4.320 0.131 0.000 0.294 45 A C -3.156 174.736 177.584 0.514 0.000 1.091 45 A CA -1.299 50.932 52.037 0.323 0.000 0.704 45 A CB 3.542 22.679 19.000 0.228 0.000 1.300 45 A HN -0.263 8.188 8.150 0.502 0.000 0.406 46 F N 1.517 121.615 119.950 0.247 0.000 2.415 46 F HA 0.589 5.320 4.527 0.081 -0.155 0.348 46 F C -2.193 173.629 175.800 0.036 0.000 1.119 46 F CA -1.605 56.488 58.000 0.155 0.000 1.069 46 F CB 3.045 42.193 39.000 0.246 0.000 1.124 46 F HN -0.296 8.213 8.300 0.349 0.000 0.472 47 V N 8.400 127.858 119.914 -0.760 0.000 2.540 47 V HA 0.305 4.169 4.120 -0.427 0.000 0.302 47 V C -1.121 174.418 176.094 -0.926 0.000 1.035 47 V CA -1.653 60.239 62.300 -0.681 0.000 0.873 47 V CB 2.891 34.351 31.823 -0.605 0.000 0.992 47 V HN 0.281 7.925 8.190 -0.910 0.000 0.428 48 T N 8.479 122.643 114.554 -0.649 0.000 2.824 48 T HA 0.310 4.398 4.350 -0.437 0.000 0.280 48 T C -1.080 173.345 174.700 -0.458 0.000 0.995 48 T CA 0.006 61.846 62.100 -0.434 0.000 1.009 48 T CB 1.688 70.472 68.868 -0.139 0.000 0.955 48 T HN 0.242 8.196 8.240 -0.477 0.000 0.452 49 F N 5.495 125.345 119.950 -0.166 0.000 2.492 49 F HA 0.123 4.596 4.527 -0.091 0.000 0.327 49 F C -0.686 175.079 175.800 -0.057 0.000 1.079 49 F CA -1.072 56.863 58.000 -0.108 0.000 0.967 49 F CB 3.111 42.035 39.000 -0.127 0.000 1.169 49 F HN -0.321 7.997 8.300 0.029 0.000 0.472 50 A N -0.322 122.602 122.820 0.173 0.000 2.239 50 A HA -0.157 4.202 4.320 0.066 0.000 0.209 50 A C -0.935 176.701 177.584 0.087 0.000 1.171 50 A CA 1.045 53.140 52.037 0.098 0.000 0.768 50 A CB 0.714 19.762 19.000 0.079 0.000 0.790 50 A HN 0.478 8.761 8.150 0.222 0.000 0.478 51 D N -3.447 117.018 120.400 0.108 0.000 2.931 51 D HA 0.026 4.687 4.640 0.035 0.000 0.215 51 D C -1.300 175.005 176.300 0.009 0.000 1.297 51 D CA 0.140 54.166 54.000 0.044 0.000 0.892 51 D CB 3.986 44.798 40.800 0.021 0.000 1.642 51 D HN -0.760 7.620 8.370 0.188 0.103 0.560 52 D N 4.206 124.604 120.400 -0.003 0.000 2.218 52 D HA -0.274 4.351 4.640 -0.026 0.000 0.204 52 D C 1.222 177.477 176.300 -0.075 0.000 0.976 52 D CA 2.612 56.594 54.000 -0.030 0.000 0.853 52 D CB 0.335 41.127 40.800 -0.013 0.000 0.939 52 D HN 0.463 8.837 8.370 0.007 0.000 0.481 53 Q N -2.096 117.664 119.800 -0.067 0.000 2.226 53 Q HA -0.290 4.008 4.340 -0.069 0.000 0.204 53 Q C 2.146 178.063 176.000 -0.138 0.000 0.975 53 Q CA 2.874 58.630 55.803 -0.079 0.000 0.866 53 Q CB 0.158 28.865 28.738 -0.052 0.000 0.915 53 Q HN 0.202 8.417 8.270 -0.043 0.030 0.440 54 I N -1.444 119.002 120.570 -0.207 0.000 2.584 54 I HA -0.266 3.740 4.170 -0.273 0.000 0.255 54 I C 1.093 176.850 176.117 -0.600 0.000 1.145 54 I CA 2.271 63.344 61.300 -0.379 0.000 1.462 54 I CB -0.073 37.655 38.000 -0.453 0.000 1.102 54 I HN -0.533 7.443 8.210 -0.165 0.136 0.433 55 A N -0.858 121.653 122.820 -0.514 0.000 2.014 55 A HA -0.218 3.705 4.320 -0.663 0.000 0.218 55 A C 1.833 179.274 177.584 -0.239 0.000 1.163 55 A CA 2.630 54.415 52.037 -0.419 0.000 0.652 55 A CB -0.700 18.209 19.000 -0.151 0.000 0.808 55 A HN -0.600 7.250 8.150 -0.343 0.094 0.449 56 Q N -2.331 117.362 119.800 -0.178 0.000 2.089 56 Q HA -0.199 4.086 4.340 -0.092 0.000 0.195 56 Q C 2.649 178.581 176.000 -0.114 0.000 0.963 56 Q CA 2.500 58.236 55.803 -0.113 0.000 0.834 56 Q CB 0.288 28.981 28.738 -0.076 0.000 0.906 56 Q HN 0.075 8.208 8.270 -0.184 0.028 0.452 57 S N 0.318 115.941 115.700 -0.129 0.000 2.402 57 S HA -0.235 4.191 4.470 -0.073 0.000 0.233 57 S C 1.288 175.823 174.600 -0.108 0.000 1.030 57 S CA 3.037 61.176 58.200 -0.102 0.000 1.003 57 S CB -0.196 62.946 63.200 -0.097 0.000 0.813 57 S HN -0.501 7.721 8.310 -0.146 0.000 0.477 58 L N -1.090 120.037 121.223 -0.160 0.000 2.341 58 L HA -0.005 4.267 4.340 -0.114 0.000 0.214 58 L C -0.180 176.619 176.870 -0.120 0.000 1.115 58 L CA 0.221 54.973 54.840 -0.147 0.000 0.820 58 L CB 0.772 42.703 42.059 -0.213 0.000 0.944 58 L HN -0.536 7.535 8.230 -0.214 0.031 0.452 59 C N 0.157 119.390 119.300 -0.111 0.000 2.638 59 C HA -0.519 4.068 4.460 -0.090 -0.180 0.400 59 C C 1.014 175.950 174.990 -0.090 0.000 1.421 59 C CA 2.438 61.405 59.018 -0.086 0.000 1.492 59 C CB -1.292 26.417 27.740 -0.051 0.000 2.372 59 C HN -0.170 7.817 8.230 -0.121 0.170 0.618 60 G N 8.405 117.112 108.800 -0.155 0.000 2.201 60 G HA2 -0.286 3.567 3.960 -0.178 0.000 0.212 60 G HA3 -0.286 3.629 3.960 -0.074 0.000 0.212 60 G C -0.975 173.841 174.900 -0.139 0.000 0.994 60 G CA -0.283 44.731 45.100 -0.143 0.000 0.644 60 G HN 0.639 8.789 8.290 -0.233 0.000 0.508 61 E N 2.100 122.220 120.200 -0.133 0.000 2.266 61 E HA 0.135 4.455 4.350 -0.050 0.000 0.277 61 E C -1.611 174.944 176.600 -0.075 0.000 1.018 61 E CA -0.779 55.577 56.400 -0.075 0.000 0.840 61 E CB 1.406 31.080 29.700 -0.043 0.000 1.082 61 E HN 0.076 8.183 8.360 -0.143 0.168 0.395 62 D N 1.331 121.719 120.400 -0.020 0.000 2.373 62 D HA 0.455 5.227 4.640 0.002 -0.131 0.227 62 D C -0.322 176.015 176.300 0.062 0.000 1.091 62 D CA -0.898 53.111 54.000 0.015 0.000 0.840 62 D CB 0.344 41.160 40.800 0.028 0.000 1.060 62 D HN 0.038 8.405 8.370 -0.006 0.000 0.502 63 L N 2.385 123.664 121.223 0.093 0.000 2.334 63 L HA 0.423 4.860 4.340 0.161 0.000 0.273 63 L C -0.906 176.030 176.870 0.110 0.000 1.013 63 L CA -1.265 53.667 54.840 0.153 0.000 0.816 63 L CB 2.609 44.805 42.059 0.230 0.000 1.278 63 L HN -0.454 7.829 8.230 0.089 0.000 0.431 64 I N 0.966 121.606 120.570 0.118 0.000 2.354 64 I HA 0.702 5.077 4.170 -0.010 -0.211 0.292 64 I C -0.284 175.769 176.117 -0.107 0.000 0.989 64 I CA -2.693 58.618 61.300 0.019 0.000 1.188 64 I CB 0.307 38.331 38.000 0.040 0.000 1.342 64 I HN 0.245 8.570 8.210 0.191 0.000 0.457 65 I N 7.309 127.724 120.570 -0.259 0.000 2.439 65 I HA 0.177 4.025 4.170 -0.537 0.000 0.283 65 I C -0.240 175.737 176.117 -0.233 0.000 1.023 65 I CA -0.601 60.417 61.300 -0.471 0.000 1.100 65 I CB 1.387 38.914 38.000 -0.788 0.000 1.238 65 I HN 0.289 8.395 8.210 -0.173 0.000 0.445 66 K N 5.045 125.351 120.400 -0.157 0.000 3.472 66 K HA -0.356 3.929 4.320 -0.059 0.000 0.315 66 K C -0.356 176.213 176.600 -0.052 0.000 1.320 66 K CA 0.990 57.227 56.287 -0.084 0.000 0.962 66 K CB -1.554 30.894 32.500 -0.087 0.000 1.251 66 K HN 1.042 9.202 8.250 -0.150 0.000 0.443 67 G N -3.504 105.267 108.800 -0.049 0.000 2.278 67 G HA2 -0.303 3.650 3.960 -0.011 0.000 0.210 67 G HA3 -0.303 3.647 3.960 -0.018 0.000 0.210 67 G C -0.539 174.349 174.900 -0.020 0.000 1.000 67 G CA -0.304 44.782 45.100 -0.023 0.000 0.635 67 G HN -0.090 8.079 8.290 -0.068 0.080 0.495 68 I N -3.983 116.566 120.570 -0.035 0.000 2.886 68 I HA 0.185 4.352 4.170 -0.005 0.000 0.299 68 I C -1.179 174.930 176.117 -0.013 0.000 1.044 68 I CA -1.138 60.150 61.300 -0.019 0.000 1.310 68 I CB 1.255 39.243 38.000 -0.020 0.000 1.441 68 I HN -0.563 7.542 8.210 -0.057 0.071 0.578 69 S N 2.801 118.509 115.700 0.014 0.000 2.498 69 S HA 0.362 4.974 4.470 0.029 -0.125 0.324 69 S C -0.302 174.334 174.600 0.061 0.000 1.071 69 S CA -0.927 57.294 58.200 0.035 0.000 1.113 69 S CB 0.476 63.703 63.200 0.044 0.000 0.976 69 S HN 0.042 8.363 8.310 0.018 0.000 0.462 70 V N 3.414 123.371 119.914 0.073 0.000 2.612 70 V HA 0.434 4.634 4.120 0.132 0.000 0.301 70 V C -2.184 174.014 176.094 0.173 0.000 1.046 70 V CA -2.882 59.495 62.300 0.127 0.000 0.946 70 V CB 2.265 34.167 31.823 0.132 0.000 1.003 70 V HN 0.263 8.485 8.190 0.053 0.000 0.459 71 H N 6.309 125.438 119.070 0.099 0.000 2.504 71 H HA 0.276 4.881 4.556 0.082 0.000 0.322 71 H C -0.787 174.606 175.328 0.108 0.000 1.055 71 H CA -1.834 54.268 56.048 0.089 0.000 1.231 71 H CB 1.845 31.645 29.762 0.064 0.000 1.417 71 H HN -0.381 8.066 8.280 0.277 0.000 0.472 72 I N 8.149 128.650 120.570 -0.115 0.000 2.325 72 I HA 0.120 4.365 4.170 0.125 0.000 0.291 72 I C -1.662 174.430 176.117 -0.043 0.000 1.019 72 I CA -0.974 60.321 61.300 -0.008 0.000 1.302 72 I CB -1.054 36.927 38.000 -0.031 0.000 1.401 72 I HN -0.251 7.786 8.210 -0.288 0.000 0.485 73 S N 6.138 121.937 115.700 0.166 0.000 2.564 73 S HA 0.422 4.960 4.470 0.112 0.000 0.274 73 S C -2.169 172.507 174.600 0.125 0.000 1.124 73 S CA -1.188 57.129 58.200 0.195 0.000 0.869 73 S CB 2.561 65.993 63.200 0.386 0.000 1.105 73 S HN -0.106 8.323 8.310 0.198 0.000 0.472 74 N N 3.817 122.572 118.700 0.092 0.000 2.476 74 N HA 0.176 4.920 4.740 0.007 0.000 0.257 74 N C -2.092 173.486 175.510 0.113 0.000 0.970 74 N CA -0.613 52.469 53.050 0.054 0.000 0.938 74 N CB 1.770 40.265 38.487 0.013 0.000 1.144 74 N HN -0.217 8.220 8.380 0.094 0.000 0.500 75 A N 5.494 128.422 122.820 0.181 0.000 2.454 75 A HA 0.299 4.717 4.320 0.163 0.000 0.302 75 A C -1.850 175.905 177.584 0.284 0.000 1.079 75 A CA -0.355 51.836 52.037 0.256 0.000 0.731 75 A CB 2.627 21.838 19.000 0.350 0.000 1.299 75 A HN 0.048 8.272 8.150 0.124 0.000 0.413 76 E N 0.970 121.293 120.200 0.205 0.000 2.580 76 E HA 0.287 4.771 4.350 0.224 0.000 0.248 76 E C -2.341 174.339 176.600 0.133 0.000 1.018 76 E CA -2.229 54.275 56.400 0.173 0.000 0.775 76 E CB 0.701 30.465 29.700 0.107 0.000 1.378 76 E HN 0.130 8.584 8.360 0.156 0.000 0.401 77 P HA 0.053 4.510 4.420 0.061 0.000 0.271 77 P C -1.107 176.246 177.300 0.089 0.000 1.216 77 P CA -0.104 63.043 63.100 0.078 0.000 0.776 77 P CB 0.597 32.309 31.700 0.021 0.000 0.881 78 K N 2.914 123.374 120.400 0.101 0.000 2.118 78 K HA 0.116 4.495 4.320 0.099 0.000 0.264 78 K C -1.017 175.723 176.600 0.232 0.000 1.000 78 K CA -0.109 56.248 56.287 0.117 0.000 0.929 78 K CB 0.388 32.931 32.500 0.071 0.000 1.021 78 K HN 0.039 8.341 8.250 0.087 0.000 0.463 79 H N -0.881 118.194 119.070 0.008 0.000 3.057 79 H HA 0.031 4.589 4.556 0.004 0.000 0.308 79 H C -1.678 173.653 175.328 0.004 0.000 1.276 79 H CA 0.243 56.294 56.048 0.006 0.000 1.325 79 H CB 1.743 31.510 29.762 0.009 0.000 1.963 79 H HN 0.096 8.455 8.280 0.132 0.000 0.524 80 N N 3.420 122.077 118.700 -0.072 0.000 2.454 80 N HA 0.391 5.143 4.740 0.019 0.000 0.291 80 N C -1.480 174.011 175.510 -0.033 0.000 1.079 80 N CA 0.061 53.094 53.050 -0.029 0.000 0.893 80 N CB 1.903 40.363 38.487 -0.045 0.000 1.512 80 N HN 0.387 8.583 8.380 -0.306 0.000 0.497 81 S N 1.203 116.913 115.700 0.016 0.000 2.643 81 S HA 0.188 4.658 4.470 0.000 0.000 0.266 81 S C -2.178 172.437 174.600 0.024 0.000 1.130 81 S CA 0.070 58.281 58.200 0.019 0.000 0.817 81 S CB 0.533 63.761 63.200 0.047 0.000 1.107 81 S HN 0.186 8.513 8.310 0.029 0.000 0.471 82 N N 2.016 120.727 118.700 0.019 0.000 2.578 82 N HA 0.062 4.812 4.740 0.017 0.000 0.282 82 N C -1.761 173.758 175.510 0.014 0.000 1.119 82 N CA -0.395 52.664 53.050 0.014 0.000 0.948 82 N CB 0.563 39.054 38.487 0.008 0.000 1.546 82 N HN 0.092 8.482 8.380 0.017 0.000 0.525 83 S N 1.217 116.925 115.700 0.015 0.000 2.552 83 S HA -0.149 4.331 4.470 0.016 0.000 0.289 83 S C 0.355 174.960 174.600 0.009 0.000 1.304 83 S CA 0.665 58.873 58.200 0.013 0.000 1.063 83 S CB 0.332 63.540 63.200 0.012 0.000 0.848 83 S HN 0.250 8.569 8.310 0.015 0.000 0.499 84 G N 4.099 112.904 108.800 0.009 0.000 2.423 84 G HA2 -0.076 3.888 3.960 0.006 0.000 0.234 84 G HA3 -0.076 3.887 3.960 0.005 0.000 0.234 84 G C -1.935 172.968 174.900 0.006 0.000 2.480 84 G CA -0.596 44.508 45.100 0.006 0.000 0.953 84 G HN 0.114 8.410 8.290 0.010 0.000 0.575 85 P HA 0.074 4.498 4.420 0.005 0.000 0.216 85 P C -0.862 176.440 177.300 0.004 0.000 1.153 85 P CA 0.459 63.562 63.100 0.006 0.000 0.844 85 P CB 0.645 32.349 31.700 0.007 0.000 0.787 86 S N -0.516 115.186 115.700 0.004 0.000 2.569 86 S HA 0.118 4.589 4.470 0.003 0.000 0.280 86 S C -0.533 174.068 174.600 0.003 0.000 1.111 86 S CA -0.485 57.717 58.200 0.003 0.000 0.887 86 S CB 2.357 65.559 63.200 0.003 0.000 1.095 86 S HN -0.563 7.750 8.310 0.005 0.000 0.476 87 S N 3.734 119.435 115.700 0.002 0.000 2.681 87 S HA 0.144 4.615 4.470 0.002 0.000 0.313 87 S C -0.085 174.516 174.600 0.002 0.000 1.137 87 S CA 0.146 58.347 58.200 0.002 0.000 1.045 87 S CB -0.454 62.747 63.200 0.001 0.000 1.208 87 S HN 0.329 8.640 8.310 0.002 0.000 0.523 88 G N 0.000 108.801 108.800 0.002 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 88 G CA 0.000 45.101 45.100 0.002 0.000 0.502 88 G HN 0.000 8.291 8.290 0.002 0.000 0.925