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 1a2s_1_A DATA FIRST_RESID 1 DATA SEQUENCE EADLALGKAV FDGNCAACHA GGGNNVIPDH TLQKAAIEQF LDGGFNIEAI DATA SEQUENCE VYQIENGKGA MPAWDGRLDE DEIAGVAAYV YDQAAGNKW 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 E HA 0.000 4.333 4.350 -0.028 0.000 0.291 1 E C 0.000 176.578 176.600 -0.036 0.000 1.382 1 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 1 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 2 A N -0.619 122.186 122.820 -0.026 0.000 2.431 2 A HA -0.008 4.303 4.320 -0.015 0.000 0.681 2 A C -2.420 175.150 177.584 -0.023 0.000 0.152 2 A CA -0.093 51.931 52.037 -0.021 0.000 0.067 2 A CB 0.137 19.126 19.000 -0.018 0.000 3.943 2 A HN -0.007 8.130 8.150 -0.022 0.000 0.545 3 D N 1.921 122.306 120.400 -0.026 0.000 2.757 3 D HA 0.135 4.753 4.640 -0.037 0.000 0.249 3 D C 0.863 177.128 176.300 -0.057 0.000 1.168 3 D CA -0.897 53.081 54.000 -0.037 0.000 0.870 3 D CB 1.759 42.538 40.800 -0.034 0.000 1.411 3 D HN -0.194 8.163 8.370 -0.022 0.000 0.525 4 L N 5.257 126.431 121.223 -0.081 0.000 2.089 4 L HA -0.375 3.865 4.340 -0.168 0.000 0.213 4 L C 1.831 178.586 176.870 -0.192 0.000 1.079 4 L CA 2.715 57.459 54.840 -0.159 0.000 0.758 4 L CB -0.241 41.717 42.059 -0.168 0.000 0.891 4 L HN 0.388 8.578 8.230 -0.067 0.000 0.433 5 A N -0.983 121.762 122.820 -0.125 0.000 1.884 5 A HA -0.358 3.890 4.320 -0.119 0.000 0.219 5 A C 2.360 179.891 177.584 -0.090 0.000 1.197 5 A CA 3.106 55.081 52.037 -0.103 0.000 0.637 5 A CB -0.730 18.231 19.000 -0.065 0.000 0.827 5 A HN 0.483 8.977 8.150 -0.095 -0.402 0.450 6 L N -1.219 119.966 121.223 -0.064 0.000 2.023 6 L HA -0.248 4.075 4.340 -0.028 0.000 0.205 6 L C 1.824 178.673 176.870 -0.035 0.000 1.073 6 L CA 2.386 57.204 54.840 -0.036 0.000 0.745 6 L CB -0.267 41.781 42.059 -0.018 0.000 0.900 6 L HN -0.665 7.529 8.230 -0.061 0.000 0.435 7 G N -2.289 106.486 108.800 -0.043 0.000 2.513 7 G HA2 -0.532 3.458 3.960 0.050 0.000 0.219 7 G HA3 -0.532 3.522 3.960 0.020 -0.082 0.219 7 G C 0.801 175.717 174.900 0.026 0.000 1.160 7 G CA 2.587 47.693 45.100 0.011 0.000 0.767 7 G HN 0.163 8.421 8.290 -0.054 0.000 0.571 8 K N 1.300 121.561 120.400 -0.232 0.000 2.155 8 K HA -0.201 4.058 4.320 -0.101 0.000 0.203 8 K C 1.825 178.443 176.600 0.030 0.000 1.052 8 K CA 2.682 58.789 56.287 -0.300 0.000 0.948 8 K CB -0.477 31.525 32.500 -0.830 0.000 0.728 8 K HN 0.130 8.187 8.250 -0.306 0.009 0.448 9 A N -0.143 122.672 122.820 -0.008 0.000 1.908 9 A HA -0.252 4.090 4.320 0.038 0.000 0.218 9 A C 2.069 179.699 177.584 0.077 0.000 1.181 9 A CA 2.884 54.941 52.037 0.033 0.000 0.627 9 A CB -0.759 18.245 19.000 0.007 0.000 0.818 9 A HN -0.366 7.617 8.150 -0.055 0.133 0.445 10 V N -1.198 118.764 119.914 0.079 0.000 2.261 10 V HA -0.508 3.642 4.120 0.049 0.000 0.246 10 V C 1.541 177.696 176.094 0.102 0.000 1.047 10 V CA 3.998 66.339 62.300 0.068 0.000 1.015 10 V CB -0.715 31.130 31.823 0.035 0.000 0.642 10 V HN -0.586 7.641 8.190 0.062 0.000 0.446 11 F N 1.263 121.250 119.950 0.062 0.000 2.063 11 F HA -0.485 4.070 4.527 0.048 0.000 0.298 11 F C 1.506 177.378 175.800 0.120 0.000 1.109 11 F CA 3.531 61.608 58.000 0.128 0.000 1.212 11 F CB -0.005 39.218 39.000 0.373 0.000 0.973 11 F HN -0.226 8.222 8.300 0.346 0.059 0.480 12 D N -3.000 117.612 120.400 0.353 0.000 2.149 12 D HA -0.377 4.467 4.640 0.340 0.000 0.194 12 D C 0.903 177.249 176.300 0.076 0.000 1.001 12 D CA 3.120 57.262 54.000 0.237 0.000 0.849 12 D CB 0.080 40.995 40.800 0.193 0.000 0.939 12 D HN 0.038 8.654 8.370 0.415 0.003 0.449 13 G N -3.620 105.209 108.800 0.047 0.000 2.545 13 G HA2 -0.075 3.907 3.960 0.037 0.000 0.212 13 G HA3 -0.075 3.913 3.960 0.047 0.000 0.212 13 G C 0.526 175.433 174.900 0.012 0.000 1.144 13 G CA 0.266 45.385 45.100 0.033 0.000 0.813 13 G HN -0.307 7.892 8.290 0.063 0.129 0.531 14 N N -0.258 118.414 118.700 -0.046 0.000 2.508 14 N HA 0.085 4.915 4.740 0.150 0.000 0.186 14 N C 0.942 176.376 175.510 -0.125 0.000 1.034 14 N CA 1.915 54.946 53.050 -0.033 0.000 0.885 14 N CB 2.553 40.915 38.487 -0.207 0.000 1.135 14 N HN 0.238 8.484 8.380 -0.070 0.092 0.435 15 C N -0.901 118.151 119.300 -0.414 0.000 2.525 15 C HA 0.151 4.483 4.460 -0.214 0.000 0.291 15 C C 1.174 175.819 174.990 -0.574 0.000 1.351 15 C CA 1.666 60.366 59.018 -0.530 0.000 1.771 15 C CB 0.346 27.568 27.740 -0.863 0.000 2.177 15 C HN 0.080 7.903 8.230 -0.480 0.120 0.510 16 A N 1.236 123.591 122.820 -0.775 0.000 1.978 16 A HA -0.401 3.728 4.320 -0.427 -0.065 0.220 16 A C 1.448 178.944 177.584 -0.146 0.000 1.170 16 A CA 3.334 55.125 52.037 -0.410 0.000 0.636 16 A CB -1.019 17.922 19.000 -0.098 0.000 0.810 16 A HN 0.547 8.234 8.150 -0.772 0.000 0.448 17 A N -4.349 118.399 122.820 -0.120 0.000 1.997 17 A HA -0.396 3.900 4.320 -0.039 0.000 0.221 17 A C 0.802 178.334 177.584 -0.086 0.000 1.172 17 A CA 2.877 54.877 52.037 -0.062 0.000 0.645 17 A CB -0.937 18.046 19.000 -0.027 0.000 0.813 17 A HN 0.386 8.432 8.150 -0.144 0.018 0.454 18 C N -4.996 114.222 119.300 -0.138 0.000 2.519 18 C HA -0.090 4.254 4.460 -0.193 0.000 0.297 18 C C 0.515 175.374 174.990 -0.217 0.000 1.414 18 C CA 1.445 60.317 59.018 -0.243 0.000 1.893 18 C CB 1.270 28.772 27.740 -0.397 0.000 2.134 18 C HN -0.305 7.700 8.230 -0.142 0.140 0.580 19 H N -3.302 115.700 119.070 -0.114 0.000 2.519 19 H HA 0.068 4.703 4.556 -0.090 -0.133 0.289 19 H C 0.200 175.523 175.328 -0.009 0.000 1.040 19 H CA -0.540 55.460 56.048 -0.079 0.000 1.165 19 H CB -0.226 29.520 29.762 -0.027 0.000 1.462 19 H HN 0.111 8.258 8.280 -0.067 0.093 0.555 20 A N 0.767 123.652 122.820 0.109 0.000 2.592 20 A HA -0.212 4.348 4.320 0.399 0.000 0.250 20 A C 0.010 177.644 177.584 0.083 0.000 1.017 20 A CA 1.489 53.638 52.037 0.187 0.000 0.794 20 A CB -0.415 18.648 19.000 0.106 0.000 0.917 20 A HN -0.235 7.790 8.150 0.023 0.139 0.515 21 G N 0.836 109.713 108.800 0.128 0.000 2.249 21 G HA2 -0.355 3.764 3.960 0.265 0.000 0.273 21 G HA3 -0.355 3.642 3.960 0.061 0.000 0.273 21 G C 0.382 174.966 174.900 -0.527 0.000 1.036 21 G CA 0.050 45.155 45.100 0.008 0.000 0.824 21 G HN 0.651 9.165 8.290 0.373 0.000 0.504 22 G N -1.077 106.910 108.800 -1.356 0.000 2.324 22 G HA2 -0.396 2.473 3.960 -1.819 0.000 0.292 22 G HA3 -0.396 2.040 3.960 -2.541 0.000 0.292 22 G C -0.531 173.996 174.900 -0.622 0.000 1.079 22 G CA 0.094 44.137 45.100 -1.762 0.000 1.026 22 G HN -0.061 7.630 8.290 -0.942 0.034 0.506 23 G N -1.337 107.298 108.800 -0.275 0.000 3.135 23 G HA2 0.239 4.143 3.960 -0.094 0.000 0.159 23 G HA3 0.239 4.154 3.960 -0.075 0.000 0.159 23 G C -3.214 171.710 174.900 0.040 0.000 1.244 23 G CA -1.713 43.334 45.100 -0.089 0.000 0.965 23 G HN -0.060 7.949 8.290 -0.228 0.144 0.599 24 N N -3.322 115.354 118.700 -0.039 0.000 3.116 24 N HA 0.109 4.635 4.740 -0.333 0.014 0.244 24 N C -1.597 173.825 175.510 -0.147 0.000 1.485 24 N CA -0.453 52.506 53.050 -0.151 0.000 0.884 24 N CB 2.351 40.775 38.487 -0.104 0.000 1.415 24 N HN -0.291 8.057 8.380 -0.054 0.000 0.524 25 N N 0.626 119.215 118.700 -0.185 0.000 2.782 25 N HA 0.034 4.715 4.740 -0.099 0.000 0.244 25 N C 0.637 176.070 175.510 -0.128 0.000 1.029 25 N CA 1.075 54.046 53.050 -0.131 0.000 0.999 25 N CB 0.645 39.057 38.487 -0.124 0.000 1.634 25 N HN 0.003 8.229 8.380 -0.256 0.000 0.478 26 V N 1.122 120.943 119.914 -0.155 0.000 2.270 26 V HA -0.173 3.875 4.120 -0.119 0.000 0.245 26 V C 0.454 176.449 176.094 -0.165 0.000 1.043 26 V CA 2.738 64.950 62.300 -0.146 0.000 1.014 26 V CB 0.627 32.359 31.823 -0.151 0.000 0.645 26 V HN -0.345 7.809 8.190 -0.189 -0.077 0.447 27 I N -1.032 119.414 120.570 -0.208 0.000 2.460 27 I HA 0.354 4.390 4.170 -0.222 0.000 0.277 27 I C -1.792 174.228 176.117 -0.161 0.000 1.057 27 I CA -3.845 57.303 61.300 -0.253 0.000 1.179 27 I CB 0.487 38.181 38.000 -0.511 0.000 1.329 27 I HN -0.218 8.237 8.210 -0.213 -0.373 0.478 28 P HA 0.201 4.592 4.420 -0.048 0.000 0.226 28 P C -1.797 175.496 177.300 -0.012 0.000 1.783 28 P CA 0.477 63.546 63.100 -0.052 0.000 0.980 28 P CB -1.481 30.192 31.700 -0.046 0.000 1.967 29 D N -0.800 119.613 120.400 0.021 0.000 1.810 29 D HA -0.046 4.650 4.640 0.094 0.000 0.468 29 D C -1.102 175.318 176.300 0.201 0.000 1.071 29 D CA 1.129 55.190 54.000 0.101 0.000 1.103 29 D CB 1.644 42.503 40.800 0.098 0.000 1.846 29 D HN 0.307 8.599 8.370 0.003 0.079 0.522 30 H N 4.187 123.202 119.070 -0.093 0.000 3.362 30 H HA -0.042 4.625 4.556 0.185 0.000 0.248 30 H C -0.186 175.208 175.328 0.111 0.000 1.276 30 H CA 0.116 56.161 56.048 -0.006 0.000 1.520 30 H CB -0.411 29.247 29.762 -0.174 0.000 1.624 30 H HN -0.389 7.971 8.280 0.133 0.000 0.502 31 T N -0.320 114.364 114.554 0.217 0.000 4.510 31 T HA -0.045 4.550 4.350 0.091 -0.191 0.300 31 T C -0.022 174.695 174.700 0.029 0.000 1.079 31 T CA -1.170 60.980 62.100 0.084 0.000 1.123 31 T CB 1.642 70.500 68.868 -0.017 0.000 2.102 31 T HN -0.321 8.061 8.240 0.237 0.000 0.438 32 L N -0.001 121.161 121.223 -0.102 0.000 3.320 32 L HA 0.300 4.699 4.340 0.099 0.000 0.331 32 L C -1.096 175.974 176.870 0.334 0.000 1.306 32 L CA -1.139 53.741 54.840 0.066 0.000 0.892 32 L CB 0.163 42.268 42.059 0.076 0.000 1.337 32 L HN 0.126 8.230 8.230 -0.211 0.000 0.604 33 Q N -1.066 118.869 119.800 0.223 0.000 2.240 33 Q HA 0.343 4.916 4.340 0.389 0.000 0.260 33 Q C 0.200 176.316 176.000 0.193 0.000 1.018 33 Q CA -2.112 53.855 55.803 0.273 0.000 0.898 33 Q CB 2.387 31.247 28.738 0.203 0.000 1.301 33 Q HN -0.220 8.117 8.270 0.111 0.000 0.469 34 K N 0.898 121.333 120.400 0.058 0.000 2.103 34 K HA -0.397 4.077 4.320 0.257 0.000 0.207 34 K C 1.260 177.825 176.600 -0.059 0.000 1.048 34 K CA 3.387 59.602 56.287 -0.119 0.000 0.930 34 K CB -0.811 31.163 32.500 -0.877 0.000 0.716 34 K HN 0.697 8.945 8.250 -0.003 0.000 0.444 35 A N -0.366 122.411 122.820 -0.072 0.000 2.024 35 A HA -0.193 4.048 4.320 -0.132 0.000 0.220 35 A C 0.817 178.325 177.584 -0.127 0.000 1.164 35 A CA 2.176 54.156 52.037 -0.094 0.000 0.643 35 A CB -1.092 17.872 19.000 -0.059 0.000 0.806 35 A HN 0.088 8.202 8.150 -0.060 0.000 0.451 36 A N -2.240 120.576 122.820 -0.008 0.000 1.844 36 A HA -0.205 4.055 4.320 -0.100 0.000 0.212 36 A C 1.337 178.924 177.584 0.005 0.000 1.221 36 A CA 2.074 54.145 52.037 0.057 0.000 0.607 36 A CB 0.472 19.632 19.000 0.266 0.000 0.878 36 A HN -0.423 7.595 8.150 0.056 0.166 0.451 37 I N -0.801 119.857 120.570 0.146 0.000 2.118 37 I HA -0.692 3.571 4.170 0.154 0.000 0.241 37 I C 2.319 178.513 176.117 0.127 0.000 1.070 37 I CA 4.546 65.952 61.300 0.177 0.000 1.327 37 I CB -0.517 37.627 38.000 0.241 0.000 1.034 37 I HN -0.062 8.262 8.210 0.190 0.000 0.405 38 E N -2.108 118.182 120.200 0.149 0.000 2.136 38 E HA -0.497 4.032 4.350 0.167 -0.079 0.202 38 E C 2.557 179.125 176.600 -0.054 0.000 1.019 38 E CA 3.323 59.763 56.400 0.067 0.000 0.819 38 E CB -0.371 29.317 29.700 -0.021 0.000 0.739 38 E HN 0.237 8.600 8.360 0.188 0.110 0.458 39 Q N -2.699 116.966 119.800 -0.224 0.000 2.387 39 Q HA -0.037 4.205 4.340 -0.162 0.000 0.208 39 Q C 1.901 177.789 176.000 -0.187 0.000 0.935 39 Q CA 2.111 57.727 55.803 -0.311 0.000 0.891 39 Q CB 0.607 29.001 28.738 -0.573 0.000 1.007 39 Q HN -0.373 7.587 8.270 -0.300 0.130 0.548 40 F N -2.187 117.702 119.950 -0.102 0.000 2.512 40 F HA -0.002 4.464 4.527 -0.102 0.000 0.296 40 F C 0.280 176.075 175.800 -0.008 0.000 1.110 40 F CA 0.465 58.375 58.000 -0.150 0.000 1.446 40 F CB 0.648 39.305 39.000 -0.571 0.000 1.092 40 F HN 0.156 8.186 8.300 -0.450 0.000 0.554 41 L N 1.573 122.895 121.223 0.165 0.000 2.342 41 L HA 0.036 4.462 4.340 0.143 0.000 0.285 41 L C -1.034 175.895 176.870 0.097 0.000 1.095 41 L CA -1.262 53.654 54.840 0.127 0.000 0.843 41 L CB -0.333 41.784 42.059 0.096 0.000 1.201 41 L HN -0.207 7.955 8.230 0.110 0.134 0.445 42 D N 8.006 128.464 120.400 0.096 0.000 2.426 42 D HA -0.198 4.486 4.640 0.074 0.000 0.261 42 D C 0.285 176.628 176.300 0.071 0.000 1.245 42 D CA 1.969 56.015 54.000 0.076 0.000 0.917 42 D CB 0.159 40.998 40.800 0.065 0.000 1.123 42 D HN 0.066 8.501 8.370 0.108 0.000 0.508 43 G N 4.157 113.001 108.800 0.073 0.000 2.545 43 G HA2 -0.208 3.803 3.960 0.084 0.000 0.195 43 G HA3 -0.208 3.809 3.960 0.094 0.000 0.195 43 G C -0.914 174.034 174.900 0.079 0.000 1.009 43 G CA -0.572 44.578 45.100 0.082 0.000 0.703 43 G HN -0.160 8.170 8.290 0.066 0.000 0.479 44 G N -0.075 108.772 108.800 0.078 0.000 2.828 44 G HA2 -0.313 3.868 3.960 0.091 0.000 0.463 44 G HA3 -0.313 3.705 3.960 0.097 0.000 0.463 44 G C -0.905 174.070 174.900 0.125 0.000 1.394 44 G CA -0.586 44.573 45.100 0.098 0.000 0.862 44 G HN -0.152 8.009 8.290 0.073 0.172 0.540 45 F N 1.661 121.639 119.950 0.046 0.000 2.616 45 F HA -0.119 4.460 4.527 0.088 0.000 0.331 45 F C -0.771 175.135 175.800 0.177 0.000 1.309 45 F CA 1.227 59.271 58.000 0.074 0.000 1.068 45 F CB -0.744 38.249 39.000 -0.012 0.000 1.464 45 F HN 0.165 8.636 8.300 0.286 0.000 0.667 46 N N 5.913 124.613 118.700 -0.001 0.000 2.277 46 N HA 0.220 5.073 4.740 0.187 0.000 0.286 46 N C -0.902 174.576 175.510 -0.053 0.000 1.140 46 N CA -1.247 51.844 53.050 0.070 0.000 0.799 46 N CB 3.664 42.185 38.487 0.057 0.000 1.596 46 N HN -0.368 7.946 8.380 -0.074 0.022 0.473 47 I N 2.594 123.019 120.570 -0.241 0.000 2.202 47 I HA -0.410 3.509 4.170 -0.418 0.000 0.242 47 I C 0.459 176.486 176.117 -0.151 0.000 1.091 47 I CA 3.095 64.166 61.300 -0.382 0.000 1.368 47 I CB 0.512 38.173 38.000 -0.565 0.000 1.058 47 I HN 0.572 8.667 8.210 -0.191 0.000 0.410 48 E N 0.680 120.826 120.200 -0.091 0.000 2.118 48 E HA -0.436 3.891 4.350 -0.037 0.000 0.195 48 E C 1.691 178.321 176.600 0.051 0.000 0.992 48 E CA 4.079 60.461 56.400 -0.029 0.000 0.804 48 E CB -1.548 28.131 29.700 -0.035 0.000 0.741 48 E HN 0.183 8.483 8.360 -0.100 0.000 0.458 49 A N -1.345 121.509 122.820 0.056 0.000 1.858 49 A HA -0.273 4.165 4.320 0.197 0.000 0.216 49 A C 1.514 179.151 177.584 0.089 0.000 1.190 49 A CA 2.873 54.975 52.037 0.108 0.000 0.617 49 A CB -0.752 18.294 19.000 0.076 0.000 0.827 49 A HN -0.030 8.034 8.150 0.017 0.097 0.443 50 I N -1.762 118.825 120.570 0.027 0.000 2.163 50 I HA -0.465 3.727 4.170 0.037 0.000 0.243 50 I C 1.625 177.769 176.117 0.047 0.000 1.085 50 I CA 3.321 64.634 61.300 0.021 0.000 1.347 50 I CB 0.511 38.501 38.000 -0.017 0.000 1.044 50 I HN -0.593 7.535 8.210 -0.012 0.075 0.408 51 V N 1.150 121.088 119.914 0.041 0.000 2.231 51 V HA -0.512 3.640 4.120 0.054 0.000 0.248 51 V C 1.453 177.641 176.094 0.156 0.000 1.054 51 V CA 4.765 67.108 62.300 0.072 0.000 1.015 51 V CB -0.196 31.651 31.823 0.040 0.000 0.638 51 V HN 0.457 8.541 8.190 0.004 0.108 0.444 52 Y N -1.905 118.404 120.300 0.015 0.000 2.519 52 Y HA -0.010 4.753 4.550 0.034 -0.193 0.311 52 Y C 0.028 175.957 175.900 0.047 0.000 1.207 52 Y CA 0.230 58.347 58.100 0.029 0.000 1.289 52 Y CB -0.623 37.848 38.460 0.018 0.000 1.059 52 Y HN -0.113 8.203 8.280 0.244 0.112 0.507 53 Q N -0.532 119.295 119.800 0.045 0.000 2.620 53 Q HA -0.015 4.269 4.340 -0.094 0.000 0.232 53 Q C 1.347 177.392 176.000 0.076 0.000 0.836 53 Q CA 0.949 56.753 55.803 0.002 0.000 0.938 53 Q CB 2.051 30.810 28.738 0.036 0.000 1.242 53 Q HN -0.327 7.806 8.270 0.098 0.196 0.624 54 I N 2.296 122.936 120.570 0.116 0.000 2.145 54 I HA -0.504 3.814 4.170 0.247 0.000 0.244 54 I C 1.228 177.512 176.117 0.278 0.000 1.075 54 I CA 3.197 64.611 61.300 0.190 0.000 1.332 54 I CB -0.094 37.956 38.000 0.084 0.000 1.033 54 I HN 0.647 8.803 8.210 0.092 0.109 0.410 55 E N -2.403 117.907 120.200 0.184 0.000 2.106 55 E HA -0.387 4.177 4.350 0.230 -0.076 0.192 55 E C 2.035 178.691 176.600 0.093 0.000 0.984 55 E CA 2.989 59.489 56.400 0.167 0.000 0.806 55 E CB -0.583 29.202 29.700 0.142 0.000 0.750 55 E HN -0.414 8.033 8.360 0.144 0.000 0.458 56 N N -1.333 117.384 118.700 0.028 0.000 2.290 56 N HA -0.126 4.593 4.740 -0.035 0.000 0.179 56 N C 0.840 176.341 175.510 -0.015 0.000 1.016 56 N CA 0.924 53.949 53.050 -0.042 0.000 0.871 56 N CB 1.059 39.443 38.487 -0.171 0.000 0.987 56 N HN -0.198 8.025 8.380 0.031 0.176 0.431 57 G N 0.342 109.163 108.800 0.034 0.000 2.858 57 G HA2 -0.357 3.672 3.960 0.115 0.000 0.266 57 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.266 57 G C -1.481 173.433 174.900 0.023 0.000 1.023 57 G CA 0.077 45.203 45.100 0.044 0.000 1.172 57 G HN 0.239 8.455 8.290 0.062 0.111 0.523 58 K N 5.319 125.751 120.400 0.053 0.000 2.316 58 K HA -0.042 4.290 4.320 0.019 0.000 0.289 58 K C 0.497 177.125 176.600 0.046 0.000 1.070 58 K CA 0.060 56.374 56.287 0.045 0.000 0.928 58 K CB 0.245 32.787 32.500 0.069 0.000 1.039 58 K HN -0.188 8.381 8.250 0.091 -0.265 0.480 59 G N 4.823 113.634 108.800 0.019 0.000 2.550 59 G HA2 -0.335 3.621 3.960 -0.006 0.000 0.277 59 G HA3 -0.335 3.629 3.960 0.008 0.000 0.277 59 G C -0.087 174.803 174.900 -0.017 0.000 1.190 59 G CA 0.026 45.127 45.100 0.002 0.000 0.971 59 G HN 0.100 8.396 8.290 0.009 0.000 0.559 60 A N 2.648 125.445 122.820 -0.038 0.000 2.958 60 A HA 0.107 4.395 4.320 -0.054 0.000 0.247 60 A C -1.401 176.160 177.584 -0.037 0.000 1.679 60 A CA -0.140 51.864 52.037 -0.055 0.000 1.345 60 A CB -1.370 17.577 19.000 -0.089 0.000 1.013 60 A HN 0.270 8.390 8.150 -0.049 0.000 0.641 61 M N 1.059 120.655 119.600 -0.006 0.000 2.267 61 M HA 0.501 5.010 4.480 0.047 0.000 0.289 61 M C -2.685 173.608 176.300 -0.011 0.000 1.043 61 M CA -2.793 52.535 55.300 0.046 0.000 0.928 61 M CB 3.377 36.056 32.600 0.133 0.000 1.613 61 M HN -0.494 7.699 8.290 -0.009 0.091 0.450 62 P HA 0.122 4.381 4.420 -0.269 0.000 0.266 62 P C -1.976 175.061 177.300 -0.438 0.000 1.195 62 P CA -0.274 62.619 63.100 -0.345 0.000 0.768 62 P CB 1.289 32.633 31.700 -0.593 0.000 0.838 63 A N -0.392 122.213 122.820 -0.359 0.000 2.401 63 A HA -0.092 4.201 4.320 -0.046 0.000 0.259 63 A C 0.180 177.540 177.584 -0.373 0.000 1.103 63 A CA -0.267 51.638 52.037 -0.219 0.000 0.789 63 A CB 1.048 19.979 19.000 -0.116 0.000 1.035 63 A HN 0.053 8.015 8.150 -0.314 0.000 0.491 64 W N 1.630 122.939 121.300 0.015 0.000 3.132 64 W HA 0.216 4.887 4.660 0.019 0.000 0.364 64 W C 0.492 177.026 176.519 0.024 0.000 1.129 64 W CA -0.276 57.083 57.345 0.022 0.000 1.815 64 W CB 0.850 30.330 29.460 0.033 0.000 1.099 64 W HN 0.473 8.815 8.180 0.270 0.000 0.605 65 D N 0.094 120.584 120.400 0.151 0.000 2.228 65 D HA -0.235 4.484 4.640 0.133 0.000 0.203 65 D C 0.414 176.767 176.300 0.089 0.000 0.988 65 D CA 2.166 56.232 54.000 0.110 0.000 0.864 65 D CB -0.749 40.090 40.800 0.066 0.000 0.928 65 D HN -0.525 7.836 8.370 0.086 0.060 0.469 66 G N -3.943 104.900 108.800 0.070 0.000 3.735 66 G HA2 0.069 4.062 3.960 0.056 0.000 0.283 66 G HA3 0.069 4.042 3.960 0.022 0.000 0.283 66 G C -0.225 174.719 174.900 0.074 0.000 1.007 66 G CA -0.353 44.779 45.100 0.052 0.000 0.821 66 G HN -0.018 8.238 8.290 0.057 0.068 0.505 67 R N -1.087 119.501 120.500 0.147 0.000 2.517 67 R HA 0.292 4.717 4.340 0.142 0.000 0.265 67 R C -0.353 176.087 176.300 0.233 0.000 0.921 67 R CA -0.021 56.204 56.100 0.209 0.000 1.054 67 R CB 1.964 32.459 30.300 0.325 0.000 1.340 67 R HN 0.052 8.319 8.270 0.188 0.116 0.551 68 L N -1.172 120.174 121.223 0.205 0.000 3.360 68 L HA 0.282 4.707 4.340 0.141 0.000 0.303 68 L C -1.920 175.011 176.870 0.102 0.000 1.218 68 L CA -0.333 54.608 54.840 0.168 0.000 1.059 68 L CB 2.031 44.229 42.059 0.230 0.000 1.468 68 L HN -0.562 7.788 8.230 0.200 0.000 0.614 69 D N -1.240 119.216 120.400 0.093 0.000 10.615 69 D HA -0.436 4.243 4.640 0.065 0.000 0.361 69 D C 0.344 176.677 176.300 0.054 0.000 3.007 69 D CA 1.913 55.952 54.000 0.065 0.000 2.426 69 D CB 0.736 41.568 40.800 0.052 0.000 1.099 69 D HN -0.108 8.325 8.370 0.104 0.000 1.009 70 E N -0.547 119.677 120.200 0.041 0.000 2.331 70 E HA -0.364 4.007 4.350 0.035 0.000 0.199 70 E C 1.009 177.623 176.600 0.022 0.000 1.008 70 E CA 2.891 59.309 56.400 0.031 0.000 0.843 70 E CB -0.106 29.608 29.700 0.023 0.000 0.761 70 E HN 0.335 8.718 8.360 0.038 0.000 0.507 71 D N -1.223 119.190 120.400 0.023 0.000 2.121 71 D HA -0.208 4.438 4.640 0.009 0.000 0.209 71 D C 2.043 178.353 176.300 0.017 0.000 0.981 71 D CA 3.278 57.288 54.000 0.016 0.000 0.875 71 D CB -0.124 40.685 40.800 0.016 0.000 1.016 71 D HN 0.070 8.382 8.370 0.030 0.075 0.452 72 E N 0.432 120.647 120.200 0.025 0.000 2.204 72 E HA -0.285 4.075 4.350 0.018 0.000 0.194 72 E C 2.517 179.127 176.600 0.016 0.000 0.989 72 E CA 2.803 59.216 56.400 0.022 0.000 0.824 72 E CB -0.400 29.314 29.700 0.025 0.000 0.756 72 E HN -0.306 8.073 8.360 0.031 0.000 0.477 73 I N -0.854 119.734 120.570 0.029 0.000 2.145 73 I HA -0.536 3.648 4.170 0.023 0.000 0.244 73 I C 2.001 178.125 176.117 0.012 0.000 1.075 73 I CA 3.264 64.582 61.300 0.030 0.000 1.332 73 I CB -1.305 36.727 38.000 0.054 0.000 1.033 73 I HN 0.037 8.273 8.210 0.042 0.000 0.410 74 A N -1.185 121.638 122.820 0.006 0.000 1.854 74 A HA -0.229 4.076 4.320 -0.025 0.000 0.214 74 A C 1.687 179.268 177.584 -0.004 0.000 1.192 74 A CA 2.771 54.801 52.037 -0.011 0.000 0.611 74 A CB -0.515 18.475 19.000 -0.015 0.000 0.832 74 A HN -0.205 7.835 8.150 0.012 0.116 0.442 75 G N -0.473 108.332 108.800 0.008 0.000 2.672 75 G HA2 -0.379 3.586 3.960 0.010 0.000 0.218 75 G HA3 -0.379 3.593 3.960 0.021 0.000 0.218 75 G C 1.158 176.097 174.900 0.065 0.000 1.238 75 G CA 2.343 47.456 45.100 0.022 0.000 0.791 75 G HN 0.299 8.481 8.290 0.007 0.113 0.606 76 V N 1.770 121.731 119.914 0.078 0.000 2.548 76 V HA -0.310 3.977 4.120 0.279 0.000 0.249 76 V C 1.111 177.281 176.094 0.126 0.000 1.055 76 V CA 2.403 64.800 62.300 0.163 0.000 1.065 76 V CB -0.491 31.402 31.823 0.116 0.000 0.681 76 V HN 0.231 8.339 8.190 0.042 0.106 0.462 77 A N 0.077 122.926 122.820 0.048 0.000 1.858 77 A HA -0.376 3.960 4.320 0.028 0.000 0.216 77 A C 1.636 179.235 177.584 0.026 0.000 1.190 77 A CA 3.399 55.447 52.037 0.019 0.000 0.617 77 A CB -1.031 17.955 19.000 -0.023 0.000 0.827 77 A HN -0.535 7.604 8.150 0.028 0.028 0.443 78 A N -1.097 121.729 122.820 0.009 0.000 1.883 78 A HA -0.298 3.989 4.320 -0.055 0.000 0.217 78 A C 1.440 179.078 177.584 0.090 0.000 1.186 78 A CA 2.956 54.998 52.037 0.009 0.000 0.624 78 A CB -0.908 18.084 19.000 -0.014 0.000 0.822 78 A HN 0.214 8.366 8.150 0.003 0.000 0.444 79 Y N 0.038 120.299 120.300 -0.066 0.000 2.014 79 Y HA -0.449 4.005 4.550 -0.159 0.000 0.272 79 Y C 1.628 177.399 175.900 -0.215 0.000 1.164 79 Y CA 2.150 60.162 58.100 -0.146 0.000 1.114 79 Y CB -0.384 37.986 38.460 -0.149 0.000 0.961 79 Y HN -0.122 8.265 8.280 0.180 0.000 0.489 80 V N -2.937 116.777 119.914 -0.333 0.000 2.392 80 V HA -0.509 3.009 4.120 -1.004 0.000 0.249 80 V C 1.345 177.335 176.094 -0.174 0.000 1.059 80 V CA 3.576 65.628 62.300 -0.413 0.000 1.051 80 V CB -1.004 30.811 31.823 -0.014 0.000 0.658 80 V HN -0.028 8.105 8.190 -0.095 0.000 0.455 81 Y N 1.011 121.219 120.300 -0.153 0.000 2.181 81 Y HA -0.541 3.991 4.550 -0.031 0.000 0.288 81 Y C 1.217 177.090 175.900 -0.044 0.000 1.146 81 Y CA 4.956 63.009 58.100 -0.078 0.000 1.164 81 Y CB 0.029 38.421 38.460 -0.113 0.000 0.982 81 Y HN 0.245 8.586 8.280 0.114 0.008 0.515 82 D N -1.724 118.733 120.400 0.095 0.000 2.087 82 D HA -0.442 4.243 4.640 0.075 0.000 0.192 82 D C 2.261 178.437 176.300 -0.206 0.000 0.993 82 D CA 4.068 58.062 54.000 -0.010 0.000 0.828 82 D CB -0.010 40.786 40.800 -0.006 0.000 0.968 82 D HN 0.036 8.466 8.370 0.100 0.000 0.448 83 Q N -1.298 118.208 119.800 -0.490 0.000 2.062 83 Q HA -0.399 3.568 4.340 -0.621 0.000 0.209 83 Q C 2.466 178.112 176.000 -0.589 0.000 0.996 83 Q CA 2.612 57.887 55.803 -0.880 0.000 0.859 83 Q CB -0.791 26.603 28.738 -2.241 0.000 0.920 83 Q HN -0.261 7.703 8.270 -0.509 0.000 0.415 84 A N -0.742 121.862 122.820 -0.360 0.000 1.852 84 A HA -0.435 4.035 4.320 0.250 0.000 0.217 84 A C 1.982 179.530 177.584 -0.060 0.000 1.215 84 A CA 2.883 54.946 52.037 0.044 0.000 0.641 84 A CB -0.880 18.269 19.000 0.248 0.000 0.838 84 A HN 0.320 8.114 8.150 -0.414 0.107 0.450 85 A N -1.691 121.066 122.820 -0.106 0.000 1.859 85 A HA -0.412 3.724 4.320 -0.306 0.000 0.217 85 A C 2.536 180.043 177.584 -0.129 0.000 1.198 85 A CA 3.136 55.069 52.037 -0.173 0.000 0.629 85 A CB -0.600 18.331 19.000 -0.115 0.000 0.830 85 A HN 0.184 8.283 8.150 -0.084 0.000 0.446 86 G N -2.735 106.001 108.800 -0.106 0.000 2.442 86 G HA2 -0.318 3.602 3.960 -0.066 0.000 0.219 86 G HA3 -0.318 3.586 3.960 -0.093 0.000 0.219 86 G C 0.134 174.992 174.900 -0.069 0.000 1.141 86 G CA 1.180 46.229 45.100 -0.084 0.000 0.763 86 G HN 0.322 8.543 8.290 -0.115 0.000 0.554 87 N N -5.328 113.334 118.700 -0.064 0.000 2.952 87 N HA -0.321 4.446 4.740 0.045 0.000 0.245 87 N C -0.242 175.268 175.510 -0.000 0.000 1.029 87 N CA 0.817 53.864 53.050 -0.005 0.000 0.870 87 N CB -2.421 36.066 38.487 -0.001 0.000 1.121 87 N HN 0.193 8.495 8.380 -0.097 0.020 0.559 88 K N -2.417 117.935 120.400 -0.081 0.000 2.525 88 K HA -0.144 4.158 4.320 -0.030 0.000 0.192 88 K C -0.010 176.564 176.600 -0.044 0.000 1.029 88 K CA 0.827 57.064 56.287 -0.082 0.000 1.029 88 K CB -0.133 32.279 32.500 -0.146 0.000 0.814 88 K HN -0.465 7.653 8.250 -0.140 0.048 0.503 89 W N 0.000 121.279 121.300 -0.034 0.000 2.388 89 W HA 0.000 4.625 4.660 -0.059 0.000 0.303 89 W CA 0.000 57.322 57.345 -0.039 0.000 1.226 89 W CB 0.000 29.434 29.460 -0.043 0.000 1.126 89 W HN 0.000 8.167 8.180 0.135 0.095 0.535