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 1gxh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELKNSISDY TETEFKKIIE DIINCEGDEK KQDDNLEHFI SVTEHPSGSD DATA SEQUENCE LIYYPEGNND GSPEAVIKEI KEWRAANGKS GFKQG 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 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 E N 2.542 122.736 120.200 -0.010 0.000 2.256 2 E HA 0.381 4.727 4.350 -0.006 0.000 0.267 2 E C -0.560 176.024 176.600 -0.027 0.000 0.892 2 E CA -0.652 55.744 56.400 -0.006 0.000 0.775 2 E CB 1.487 31.196 29.700 0.015 0.000 1.207 2 E HN 0.077 8.432 8.360 -0.009 0.000 0.420 3 L N 1.292 122.488 121.223 -0.046 0.000 2.461 3 L HA -0.053 4.227 4.340 -0.100 0.000 0.259 3 L C 0.443 177.297 176.870 -0.027 0.000 1.248 3 L CA -0.060 54.730 54.840 -0.083 0.000 0.823 3 L CB 0.442 42.318 42.059 -0.305 0.000 1.111 3 L HN 0.069 8.268 8.230 -0.052 0.000 0.516 4 K N -1.610 118.693 120.400 -0.160 0.000 2.484 4 K HA -0.224 4.152 4.320 -0.169 -0.158 0.280 4 K C -0.307 176.313 176.600 0.034 0.000 1.013 4 K CA 0.147 56.283 56.287 -0.252 0.000 1.029 4 K CB -0.181 31.796 32.500 -0.872 0.000 0.902 4 K HN 0.168 8.257 8.250 -0.269 0.000 0.481 5 N N 1.498 120.218 118.700 0.033 0.000 2.515 5 N HA -0.209 4.606 4.740 0.125 0.000 0.185 5 N C -1.053 174.509 175.510 0.087 0.000 1.109 5 N CA 1.514 54.612 53.050 0.080 0.000 0.903 5 N CB 0.671 39.185 38.487 0.045 0.000 0.969 5 N HN 0.431 9.143 8.380 -0.016 -0.342 0.450 6 S N -4.129 111.631 115.700 0.101 0.000 2.588 6 S HA 0.220 4.746 4.470 0.095 0.000 0.269 6 S C -0.708 174.029 174.600 0.229 0.000 1.157 6 S CA -0.919 57.350 58.200 0.116 0.000 0.824 6 S CB 2.752 65.990 63.200 0.064 0.000 1.126 6 S HN -0.781 7.517 8.310 0.075 0.057 0.464 7 I N 1.877 122.538 120.570 0.152 0.000 2.248 7 I HA -0.387 3.928 4.170 0.242 0.000 0.248 7 I C 0.968 177.190 176.117 0.175 0.000 1.107 7 I CA 2.159 63.522 61.300 0.105 0.000 1.373 7 I CB -0.488 37.397 38.000 -0.192 0.000 1.055 7 I HN 0.229 8.475 8.210 0.060 0.000 0.418 8 S N -3.209 112.548 115.700 0.094 0.000 2.528 8 S HA -0.126 4.500 4.470 0.118 -0.086 0.219 8 S C 1.280 175.941 174.600 0.103 0.000 0.985 8 S CA 1.948 60.203 58.200 0.091 0.000 0.914 8 S CB -0.359 62.858 63.200 0.030 0.000 0.776 8 S HN 0.007 8.346 8.310 0.049 0.000 0.526 9 D N 2.946 123.401 120.400 0.092 0.000 2.194 9 D HA -0.094 4.563 4.640 0.028 0.000 0.204 9 D C 0.531 176.843 176.300 0.019 0.000 0.964 9 D CA 1.358 55.378 54.000 0.033 0.000 0.846 9 D CB 0.549 41.341 40.800 -0.014 0.000 0.962 9 D HN -0.524 7.721 8.370 0.117 0.195 0.490 10 Y N -0.474 119.917 120.300 0.151 0.000 2.335 10 Y HA -0.190 4.460 4.550 0.167 0.000 0.348 10 Y C 0.210 176.216 175.900 0.176 0.000 1.280 10 Y CA 1.830 60.044 58.100 0.190 0.000 1.504 10 Y CB 0.799 39.422 38.460 0.272 0.000 1.366 10 Y HN -0.289 8.062 8.280 0.309 0.114 0.621 11 T N -4.242 110.496 114.554 0.306 0.000 2.942 11 T HA 0.184 4.743 4.350 0.218 -0.078 0.289 11 T C 0.120 174.744 174.700 -0.127 0.000 1.044 11 T CA -2.660 59.533 62.100 0.155 0.000 1.023 11 T CB 2.939 71.861 68.868 0.090 0.000 1.123 11 T HN -0.084 8.414 8.240 0.385 -0.027 0.512 12 E N 1.596 121.603 120.200 -0.321 0.000 2.204 12 E HA -0.343 2.698 4.350 -2.181 0.000 0.195 12 E C 1.197 177.547 176.600 -0.418 0.000 0.990 12 E CA 4.037 59.961 56.400 -0.793 0.000 0.821 12 E CB -0.191 29.361 29.700 -0.246 0.000 0.750 12 E HN 0.806 9.128 8.360 -0.064 0.000 0.477 13 T N -1.019 113.438 114.554 -0.163 0.000 3.040 13 T HA -0.067 4.223 4.350 -0.100 0.000 0.252 13 T C 1.270 175.961 174.700 -0.015 0.000 1.064 13 T CA 3.469 65.522 62.100 -0.078 0.000 1.110 13 T CB -0.303 68.543 68.868 -0.038 0.000 0.921 13 T HN -0.154 8.000 8.240 -0.105 0.024 0.480 14 E N 3.723 123.963 120.200 0.067 0.000 2.077 14 E HA -0.339 4.089 4.350 0.129 0.000 0.193 14 E C 2.021 178.782 176.600 0.269 0.000 0.989 14 E CA 3.118 59.638 56.400 0.200 0.000 0.800 14 E CB -0.237 29.649 29.700 0.310 0.000 0.746 14 E HN -0.562 7.838 8.360 0.066 0.000 0.452 15 F N -0.005 119.908 119.950 -0.061 0.000 2.171 15 F HA -0.387 3.854 4.527 -0.478 0.000 0.300 15 F C 1.460 177.120 175.800 -0.233 0.000 1.090 15 F CA 2.989 60.781 58.000 -0.348 0.000 1.293 15 F CB 0.123 38.787 39.000 -0.561 0.000 1.013 15 F HN 0.204 8.590 8.300 0.142 0.000 0.486 16 K N -0.440 119.877 120.400 -0.138 0.000 2.044 16 K HA -0.484 3.703 4.320 -0.221 0.000 0.210 16 K C 1.973 178.470 176.600 -0.172 0.000 1.049 16 K CA 4.030 60.215 56.287 -0.170 0.000 0.927 16 K CB -0.479 31.956 32.500 -0.108 0.000 0.713 16 K HN -0.462 7.645 8.250 -0.119 0.071 0.443 17 K N -2.046 118.299 120.400 -0.092 0.000 2.160 17 K HA -0.240 4.029 4.320 -0.084 0.000 0.206 17 K C 2.396 178.922 176.600 -0.123 0.000 1.047 17 K CA 2.423 58.665 56.287 -0.075 0.000 0.930 17 K CB -0.619 31.874 32.500 -0.011 0.000 0.720 17 K HN -0.325 7.831 8.250 -0.040 0.070 0.450 18 I N -0.061 120.401 120.570 -0.180 0.000 2.233 18 I HA -0.335 3.745 4.170 -0.150 0.000 0.243 18 I C 1.353 177.245 176.117 -0.375 0.000 1.093 18 I CA 3.198 64.349 61.300 -0.247 0.000 1.380 18 I CB 0.265 38.120 38.000 -0.241 0.000 1.067 18 I HN -0.585 7.407 8.210 -0.181 0.109 0.413 19 I N -0.325 119.931 120.570 -0.523 0.000 2.439 19 I HA -0.401 3.366 4.170 -0.671 0.000 0.251 19 I C 2.526 178.426 176.117 -0.362 0.000 1.139 19 I CA 1.944 62.910 61.300 -0.557 0.000 1.438 19 I CB -1.473 36.164 38.000 -0.606 0.000 1.085 19 I HN 0.017 7.863 8.210 -0.606 0.000 0.427 20 E N -0.414 119.630 120.200 -0.260 0.000 2.122 20 E HA -0.289 3.950 4.350 -0.184 0.000 0.190 20 E C 1.719 178.223 176.600 -0.160 0.000 0.977 20 E CA 3.172 59.462 56.400 -0.183 0.000 0.820 20 E CB 0.062 29.680 29.700 -0.136 0.000 0.770 20 E HN 0.642 8.739 8.360 -0.256 0.110 0.462 21 D N 0.721 121.028 120.400 -0.155 0.000 2.126 21 D HA -0.296 4.404 4.640 -0.097 -0.118 0.190 21 D C 2.299 178.521 176.300 -0.131 0.000 1.001 21 D CA 3.378 57.304 54.000 -0.124 0.000 0.841 21 D CB -0.012 40.719 40.800 -0.114 0.000 0.949 21 D HN -0.551 7.716 8.370 -0.171 0.000 0.446 22 I N -3.915 116.548 120.570 -0.178 0.000 2.113 22 I HA -0.446 3.647 4.170 -0.129 0.000 0.238 22 I C 2.305 178.322 176.117 -0.167 0.000 1.070 22 I CA 3.213 64.405 61.300 -0.179 0.000 1.332 22 I CB -0.359 37.486 38.000 -0.259 0.000 1.044 22 I HN -0.692 7.387 8.210 -0.219 0.000 0.402 23 I N -1.102 119.346 120.570 -0.203 0.000 2.264 23 I HA -0.510 3.551 4.170 -0.182 0.000 0.248 23 I C 2.066 178.113 176.117 -0.117 0.000 1.111 23 I CA 3.348 64.543 61.300 -0.175 0.000 1.382 23 I CB -0.141 37.741 38.000 -0.196 0.000 1.060 23 I HN -0.563 7.495 8.210 -0.254 0.000 0.418 24 N N -0.859 117.778 118.700 -0.104 0.000 2.080 24 N HA -0.168 4.532 4.740 -0.067 0.000 0.189 24 N C 0.057 175.530 175.510 -0.062 0.000 1.036 24 N CA 2.364 55.368 53.050 -0.076 0.000 0.846 24 N CB 1.259 39.702 38.487 -0.073 0.000 1.015 24 N HN -0.110 8.200 8.380 -0.116 0.000 0.423 25 C N -3.924 115.335 119.300 -0.067 0.000 4.286 25 C HA -0.201 4.336 4.460 -0.059 -0.112 0.333 25 C C -0.381 174.582 174.990 -0.045 0.000 0.987 25 C CA -1.058 57.928 59.018 -0.053 0.000 3.213 25 C CB -2.699 25.019 27.740 -0.037 0.000 1.161 25 C HN 0.103 8.284 8.230 -0.082 0.000 0.662 26 E N 2.406 122.574 120.200 -0.053 0.000 3.057 26 E HA -0.219 4.108 4.350 -0.039 0.000 0.314 26 E C -0.643 175.934 176.600 -0.038 0.000 1.433 26 E CA 0.491 56.864 56.400 -0.045 0.000 1.546 26 E CB -1.056 28.613 29.700 -0.053 0.000 1.224 26 E HN 0.196 8.405 8.360 -0.066 0.111 0.483 27 G N 0.736 109.518 108.800 -0.031 0.000 2.634 27 G HA2 0.152 4.095 3.960 -0.027 0.000 0.309 27 G HA3 0.152 4.097 3.960 -0.024 0.000 0.309 27 G C -2.274 172.616 174.900 -0.018 0.000 1.299 27 G CA 0.176 45.261 45.100 -0.025 0.000 0.798 27 G HN -0.170 8.042 8.290 -0.030 0.060 0.490 28 D N -0.173 120.219 120.400 -0.014 0.000 2.615 28 D HA 0.112 4.746 4.640 -0.009 0.000 0.274 28 D C 0.336 176.632 176.300 -0.006 0.000 1.512 28 D CA -0.486 53.508 54.000 -0.009 0.000 0.803 28 D CB 0.437 41.232 40.800 -0.008 0.000 1.182 28 D HN -0.030 8.332 8.370 -0.014 0.000 0.473 29 E N -1.927 118.270 120.200 -0.005 0.000 5.150 29 E HA -0.634 3.853 4.350 0.002 -0.135 0.167 29 E C 0.422 177.024 176.600 0.003 0.000 1.196 29 E CA 3.011 59.411 56.400 0.000 0.000 2.189 29 E CB -1.797 27.903 29.700 0.000 0.000 1.820 29 E HN -0.086 8.313 8.360 -0.009 -0.044 0.420 30 K N -1.551 118.850 120.400 0.002 0.000 2.148 30 K HA -0.175 4.151 4.320 0.011 0.000 0.204 30 K C 2.048 178.651 176.600 0.005 0.000 1.050 30 K CA 2.317 58.608 56.287 0.006 0.000 0.942 30 K CB -0.123 32.379 32.500 0.004 0.000 0.724 30 K HN -0.062 8.050 8.250 -0.000 0.138 0.446 31 K N -0.863 119.534 120.400 -0.004 0.000 2.147 31 K HA -0.241 4.073 4.320 -0.009 0.000 0.205 31 K C 2.217 178.809 176.600 -0.014 0.000 1.049 31 K CA 2.738 59.019 56.287 -0.011 0.000 0.936 31 K CB -0.447 32.041 32.500 -0.019 0.000 0.722 31 K HN 0.215 8.461 8.250 -0.006 0.000 0.446 32 Q N -1.587 118.206 119.800 -0.011 0.000 2.163 32 Q HA -0.131 4.182 4.340 -0.044 0.000 0.198 32 Q C 2.425 178.432 176.000 0.013 0.000 0.954 32 Q CA 2.666 58.459 55.803 -0.018 0.000 0.851 32 Q CB 0.274 29.003 28.738 -0.015 0.000 0.928 32 Q HN -0.385 7.749 8.270 -0.007 0.132 0.459 33 D N 0.209 120.626 120.400 0.030 0.000 2.123 33 D HA -0.376 4.303 4.640 0.065 0.000 0.196 33 D C 1.502 177.837 176.300 0.058 0.000 0.992 33 D CA 3.965 57.994 54.000 0.048 0.000 0.833 33 D CB 0.021 40.843 40.800 0.036 0.000 0.954 33 D HN 0.211 8.593 8.370 0.021 0.000 0.455 34 D N -1.338 119.087 120.400 0.043 0.000 2.097 34 D HA -0.375 4.303 4.640 0.063 0.000 0.195 34 D C 2.004 178.355 176.300 0.084 0.000 0.989 34 D CA 3.383 57.414 54.000 0.051 0.000 0.827 34 D CB 0.147 40.959 40.800 0.020 0.000 0.966 34 D HN -0.283 7.911 8.370 0.026 0.193 0.456 35 N N 0.193 118.924 118.700 0.053 0.000 2.061 35 N HA -0.339 4.476 4.740 0.125 0.000 0.193 35 N C 2.078 177.679 175.510 0.151 0.000 1.030 35 N CA 3.249 56.344 53.050 0.074 0.000 0.856 35 N CB 0.004 38.461 38.487 -0.049 0.000 1.023 35 N HN -0.413 7.977 8.380 0.017 0.000 0.424 36 L N -0.497 120.797 121.223 0.119 0.000 2.056 36 L HA -0.395 4.074 4.340 0.215 0.000 0.207 36 L C 2.010 179.004 176.870 0.206 0.000 1.078 36 L CA 3.153 58.096 54.840 0.172 0.000 0.749 36 L CB -0.314 41.828 42.059 0.138 0.000 0.901 36 L HN -0.019 8.157 8.230 0.077 0.100 0.433 37 E N -0.281 120.017 120.200 0.164 0.000 2.038 37 E HA -0.481 3.935 4.350 0.111 0.000 0.195 37 E C 2.109 178.817 176.600 0.181 0.000 1.000 37 E CA 3.170 59.658 56.400 0.147 0.000 0.803 37 E CB -0.236 29.543 29.700 0.132 0.000 0.750 37 E HN -0.448 8.000 8.360 0.146 0.000 0.448 38 H N 0.821 119.980 119.070 0.148 0.000 2.387 38 H HA -0.266 4.394 4.556 0.174 0.000 0.299 38 H C 2.147 177.635 175.328 0.267 0.000 1.090 38 H CA 3.675 59.839 56.048 0.194 0.000 1.332 38 H CB 0.162 30.041 29.762 0.195 0.000 1.386 38 H HN -0.735 7.686 8.280 0.326 0.055 0.516 39 F N -0.541 119.460 119.950 0.084 0.000 2.333 39 F HA -0.204 4.425 4.527 0.170 0.000 0.300 39 F C 1.857 177.673 175.800 0.027 0.000 1.083 39 F CA 2.155 60.189 58.000 0.056 0.000 1.395 39 F CB -0.448 38.526 39.000 -0.043 0.000 1.056 39 F HN 0.803 9.234 8.300 0.410 0.115 0.529 40 I N 1.373 121.904 120.570 -0.064 0.000 2.193 40 I HA -0.467 3.510 4.170 -0.322 0.000 0.240 40 I C 1.603 177.636 176.117 -0.138 0.000 1.084 40 I CA 3.216 64.414 61.300 -0.170 0.000 1.365 40 I CB 0.001 37.957 38.000 -0.073 0.000 1.064 40 I HN -0.180 7.945 8.210 0.090 0.138 0.410 41 S N -0.493 115.154 115.700 -0.089 0.000 2.354 41 S HA -0.302 4.135 4.470 -0.056 0.000 0.219 41 S C 1.599 176.131 174.600 -0.113 0.000 1.035 41 S CA 4.013 62.157 58.200 -0.094 0.000 1.037 41 S CB 0.245 63.399 63.200 -0.075 0.000 0.956 41 S HN -0.057 8.061 8.310 -0.038 0.170 0.428 42 V N -5.015 114.795 119.914 -0.175 0.000 2.407 42 V HA -0.253 3.864 4.120 -0.005 0.000 0.248 42 V C 1.865 177.917 176.094 -0.070 0.000 1.055 42 V CA 2.643 64.909 62.300 -0.058 0.000 1.049 42 V CB -0.580 31.286 31.823 0.073 0.000 0.662 42 V HN -0.313 7.698 8.190 -0.299 0.000 0.455 43 T N 1.177 115.662 114.554 -0.114 0.000 2.857 43 T HA -0.171 4.072 4.350 -0.179 0.000 0.266 43 T C 1.068 175.697 174.700 -0.119 0.000 1.048 43 T CA 3.599 65.604 62.100 -0.159 0.000 1.139 43 T CB 0.222 68.952 68.868 -0.230 0.000 0.874 43 T HN -0.396 7.782 8.240 -0.103 0.000 0.455 44 E N -5.140 114.978 120.200 -0.138 0.000 3.562 44 E HA -0.459 3.826 4.350 -0.109 0.000 0.298 44 E C -1.183 175.117 176.600 -0.501 0.000 0.830 44 E CA 1.957 58.282 56.400 -0.126 0.000 1.013 44 E CB -1.640 28.121 29.700 0.102 0.000 1.510 44 E HN 0.087 8.356 8.360 -0.151 0.000 0.463 45 H N 1.269 119.788 119.070 -0.917 0.000 3.145 45 H HA 0.082 2.712 4.556 -3.210 0.000 0.263 45 H C -0.315 174.449 175.328 -0.940 0.000 1.057 45 H CA -1.061 54.030 56.048 -1.596 0.000 1.477 45 H CB 0.527 29.575 29.762 -1.191 0.000 1.529 45 H HN -0.418 7.493 8.280 -0.473 0.085 0.508 46 P HA -0.162 4.132 4.420 -0.211 0.000 0.216 46 P C 0.548 177.779 177.300 -0.114 0.000 1.150 46 P CA 1.684 64.622 63.100 -0.269 0.000 0.837 46 P CB 0.209 31.820 31.700 -0.147 0.000 0.786 47 S N -1.027 114.665 115.700 -0.015 0.000 2.447 47 S HA -0.152 4.349 4.470 0.052 0.000 0.233 47 S C 1.250 175.836 174.600 -0.024 0.000 1.006 47 S CA 0.815 59.047 58.200 0.053 0.000 0.957 47 S CB -0.131 63.163 63.200 0.156 0.000 0.773 47 S HN -0.120 8.154 8.310 -0.060 0.000 0.507 48 G N 0.763 109.461 108.800 -0.171 0.000 2.685 48 G HA2 -0.560 3.292 3.960 -0.179 0.000 0.329 48 G HA3 -0.560 2.955 3.960 -0.742 0.000 0.329 48 G C 0.315 175.148 174.900 -0.113 0.000 1.271 48 G CA 1.386 46.283 45.100 -0.337 0.000 1.003 48 G HN 0.028 8.067 8.290 -0.136 0.170 0.549 49 S N 3.681 119.472 115.700 0.152 0.000 2.488 49 S HA -0.436 4.239 4.470 0.342 0.000 0.246 49 S C 1.498 176.161 174.600 0.105 0.000 0.992 49 S CA 2.440 60.788 58.200 0.247 0.000 0.963 49 S CB -0.454 62.928 63.200 0.302 0.000 0.754 49 S HN 0.346 8.730 8.310 0.124 0.000 0.519 50 D N 2.806 123.263 120.400 0.095 0.000 2.158 50 D HA -0.278 4.441 4.640 0.132 0.000 0.197 50 D C 1.718 178.035 176.300 0.027 0.000 0.995 50 D CA 3.185 57.255 54.000 0.117 0.000 0.846 50 D CB 0.026 40.936 40.800 0.184 0.000 0.941 50 D HN -0.333 7.924 8.370 0.093 0.170 0.456 51 L N -4.972 116.245 121.223 -0.011 0.000 2.362 51 L HA -0.202 4.129 4.340 -0.016 0.000 0.219 51 L C 0.533 177.343 176.870 -0.099 0.000 1.134 51 L CA 1.852 56.674 54.840 -0.030 0.000 0.807 51 L CB 0.091 42.135 42.059 -0.025 0.000 0.927 51 L HN -0.447 7.761 8.230 -0.016 0.012 0.447 52 I N -5.166 115.269 120.570 -0.226 0.000 3.339 52 I HA -0.233 3.687 4.170 -0.418 0.000 0.285 52 I C 0.278 176.018 176.117 -0.627 0.000 1.201 52 I CA 1.554 62.539 61.300 -0.524 0.000 1.434 52 I CB 1.459 38.993 38.000 -0.776 0.000 1.152 52 I HN -0.518 7.386 8.210 -0.164 0.208 0.443 53 Y N -4.679 115.425 120.300 -0.326 0.000 2.467 53 Y HA 0.063 4.421 4.550 -0.321 0.000 0.259 53 Y C 0.157 175.741 175.900 -0.526 0.000 1.084 53 Y CA 0.728 58.510 58.100 -0.530 0.000 1.275 53 Y CB 2.506 40.445 38.460 -0.869 0.000 1.208 53 Y HN -0.335 7.733 8.280 -0.353 0.000 0.511 54 Y N -2.264 118.121 120.300 0.141 0.000 2.473 54 Y HA 0.408 5.008 4.550 0.083 0.000 0.345 54 Y C -2.432 173.502 175.900 0.057 0.000 0.932 54 Y CA -3.484 54.670 58.100 0.090 0.000 1.124 54 Y CB -1.239 37.274 38.460 0.088 0.000 1.162 54 Y HN -0.089 7.992 8.280 -0.144 0.113 0.629 55 P HA 0.035 4.488 4.420 0.054 0.000 0.274 55 P C -0.605 176.743 177.300 0.080 0.000 1.256 55 P CA -0.667 62.472 63.100 0.065 0.000 0.795 55 P CB 0.870 32.579 31.700 0.016 0.000 1.038 56 E N 0.443 120.684 120.200 0.068 0.000 2.718 56 E HA -0.205 4.190 4.350 0.074 0.000 0.263 56 E C 0.550 177.182 176.600 0.053 0.000 1.434 56 E CA 0.823 57.264 56.400 0.067 0.000 1.106 56 E CB 0.172 29.915 29.700 0.071 0.000 1.029 56 E HN -0.124 8.271 8.360 0.059 0.000 0.631 57 G N -1.591 107.239 108.800 0.049 0.000 2.833 57 G HA2 -0.096 3.887 3.960 0.038 0.000 0.210 57 G HA3 -0.096 3.885 3.960 0.036 0.000 0.210 57 G C 0.185 175.107 174.900 0.036 0.000 1.139 57 G CA -0.034 45.090 45.100 0.040 0.000 0.771 57 G HN 0.319 8.642 8.290 0.055 0.000 0.535 58 N N 0.287 119.013 118.700 0.043 0.000 2.520 58 N HA -0.245 4.517 4.740 0.037 0.000 0.185 58 N C -1.013 174.518 175.510 0.036 0.000 1.068 58 N CA 1.296 54.371 53.050 0.042 0.000 0.911 58 N CB 0.475 38.994 38.487 0.054 0.000 0.961 58 N HN -0.134 8.615 8.380 0.050 -0.338 0.446 59 N N -4.860 113.860 118.700 0.033 0.000 2.453 59 N HA 0.029 4.779 4.740 0.017 0.000 0.290 59 N C -1.686 173.831 175.510 0.012 0.000 1.250 59 N CA -0.503 52.559 53.050 0.021 0.000 0.815 59 N CB 2.279 40.780 38.487 0.024 0.000 1.381 59 N HN -0.842 7.463 8.380 0.037 0.097 0.510 60 D N -0.322 120.076 120.400 -0.005 0.000 1.798 60 D HA -0.184 4.444 4.640 -0.020 0.000 0.257 60 D C 0.324 176.613 176.300 -0.019 0.000 0.691 60 D CA 1.502 55.495 54.000 -0.011 0.000 1.306 60 D CB -0.638 40.163 40.800 0.002 0.000 1.429 60 D HN 0.249 8.611 8.370 -0.014 0.000 0.772 61 G N -1.767 107.026 108.800 -0.010 0.000 2.471 61 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.219 61 G HA3 -0.166 3.787 3.960 -0.011 0.000 0.219 61 G C -0.077 174.811 174.900 -0.020 0.000 1.125 61 G CA 0.728 45.822 45.100 -0.011 0.000 0.775 61 G HN 0.104 8.324 8.290 -0.002 0.069 0.548 62 S N -2.942 112.742 115.700 -0.027 0.000 2.578 62 S HA 0.256 4.699 4.470 -0.044 0.000 0.272 62 S C -1.955 172.614 174.600 -0.052 0.000 1.145 62 S CA -1.242 56.936 58.200 -0.037 0.000 0.835 62 S CB 1.220 64.407 63.200 -0.022 0.000 1.104 62 S HN -0.924 7.371 8.310 -0.024 0.000 0.458 63 P HA -0.134 4.210 4.420 -0.128 0.000 0.225 63 P C 0.380 177.648 177.300 -0.053 0.000 1.148 63 P CA 1.604 64.645 63.100 -0.099 0.000 0.779 63 P CB 0.426 32.049 31.700 -0.129 0.000 0.780 64 E N -1.511 118.675 120.200 -0.023 0.000 2.085 64 E HA -0.370 3.993 4.350 0.022 0.000 0.194 64 E C 2.378 179.005 176.600 0.044 0.000 0.994 64 E CA 3.138 59.547 56.400 0.014 0.000 0.801 64 E CB -1.194 28.512 29.700 0.011 0.000 0.743 64 E HN 0.502 8.765 8.360 -0.031 0.078 0.453 65 A N -2.188 120.648 122.820 0.027 0.000 2.076 65 A HA -0.205 4.149 4.320 0.057 0.000 0.220 65 A C 1.813 179.434 177.584 0.061 0.000 1.160 65 A CA 2.801 54.863 52.037 0.042 0.000 0.653 65 A CB -0.756 18.257 19.000 0.021 0.000 0.801 65 A HN -0.380 7.762 8.150 0.005 0.011 0.455 66 V N -0.658 119.286 119.914 0.049 0.000 2.488 66 V HA -0.364 3.818 4.120 0.103 0.000 0.246 66 V C 1.693 177.919 176.094 0.220 0.000 1.046 66 V CA 3.887 66.249 62.300 0.103 0.000 1.053 66 V CB -0.028 31.812 31.823 0.028 0.000 0.679 66 V HN -0.388 7.638 8.190 0.013 0.171 0.458 67 I N 0.079 120.782 120.570 0.222 0.000 2.226 67 I HA -0.543 3.972 4.170 0.575 0.000 0.245 67 I C 1.548 177.867 176.117 0.336 0.000 1.100 67 I CA 3.027 64.548 61.300 0.369 0.000 1.374 67 I CB -0.669 37.478 38.000 0.246 0.000 1.057 67 I HN -0.620 7.588 8.210 0.130 0.080 0.413 68 K N 0.111 120.639 120.400 0.212 0.000 2.001 68 K HA -0.481 3.936 4.320 0.161 0.000 0.223 68 K C 2.441 179.150 176.600 0.183 0.000 1.055 68 K CA 4.311 60.699 56.287 0.167 0.000 0.965 68 K CB -0.469 32.102 32.500 0.118 0.000 0.730 68 K HN 0.356 8.588 8.250 0.170 0.119 0.449 69 E N -1.996 118.313 120.200 0.182 0.000 2.338 69 E HA -0.216 4.259 4.350 0.207 0.000 0.197 69 E C 2.780 179.553 176.600 0.288 0.000 1.007 69 E CA 2.717 59.240 56.400 0.205 0.000 0.849 69 E CB -0.574 29.210 29.700 0.141 0.000 0.774 69 E HN -0.486 7.909 8.360 0.158 0.060 0.506 70 I N 1.413 122.143 120.570 0.266 0.000 2.141 70 I HA -0.399 3.952 4.170 0.302 0.000 0.236 70 I C 1.622 177.816 176.117 0.128 0.000 1.071 70 I CA 1.257 62.701 61.300 0.240 0.000 1.345 70 I CB -0.691 37.466 38.000 0.262 0.000 1.066 70 I HN 0.094 8.306 8.210 0.274 0.162 0.406 71 K N -0.389 120.038 120.400 0.046 0.000 2.059 71 K HA -0.497 3.693 4.320 -0.217 0.000 0.212 71 K C 2.666 179.282 176.600 0.027 0.000 1.050 71 K CA 4.425 60.690 56.287 -0.038 0.000 0.927 71 K CB -0.435 32.105 32.500 0.066 0.000 0.714 71 K HN 0.283 8.530 8.250 0.172 0.107 0.447 72 E N -0.916 119.348 120.200 0.105 0.000 2.028 72 E HA -0.219 4.152 4.350 0.036 0.000 0.190 72 E C 1.846 178.497 176.600 0.085 0.000 0.984 72 E CA 3.438 59.891 56.400 0.088 0.000 0.800 72 E CB -0.243 29.529 29.700 0.121 0.000 0.758 72 E HN 0.249 8.577 8.360 0.144 0.118 0.448 73 W N 0.399 121.712 121.300 0.023 0.000 2.317 73 W HA -0.422 4.206 4.660 -0.054 0.000 0.318 73 W C 2.037 178.501 176.519 -0.091 0.000 1.227 73 W CA 4.192 61.517 57.345 -0.032 0.000 1.269 73 W CB 0.158 29.617 29.460 -0.002 0.000 1.155 73 W HN 0.013 8.314 8.180 0.402 0.120 0.484 74 R N -2.827 117.708 120.500 0.057 0.000 2.080 74 R HA -0.477 3.626 4.340 -0.394 0.000 0.236 74 R C 2.537 178.660 176.300 -0.295 0.000 1.137 74 R CA 3.068 59.063 56.100 -0.174 0.000 0.943 74 R CB -1.009 29.253 30.300 -0.062 0.000 0.846 74 R HN 0.489 8.821 8.270 0.282 0.107 0.431 75 A N -0.796 121.913 122.820 -0.185 0.000 1.930 75 A HA -0.015 4.336 4.320 -0.164 -0.130 0.217 75 A C 2.713 180.177 177.584 -0.200 0.000 1.175 75 A CA 2.529 54.468 52.037 -0.163 0.000 0.627 75 A CB -0.583 18.359 19.000 -0.096 0.000 0.815 75 A HN 0.382 8.356 8.150 -0.115 0.107 0.443 76 A N 0.200 122.880 122.820 -0.233 0.000 1.877 76 A HA -0.284 3.932 4.320 -0.173 0.000 0.216 76 A C 1.570 178.946 177.584 -0.346 0.000 1.186 76 A CA 2.550 54.438 52.037 -0.249 0.000 0.620 76 A CB -0.386 18.474 19.000 -0.233 0.000 0.822 76 A HN 0.463 8.485 8.150 -0.213 0.000 0.443 77 N N -2.832 115.524 118.700 -0.573 0.000 2.575 77 N HA -0.077 4.379 4.740 -0.473 0.000 0.192 77 N C 0.135 175.415 175.510 -0.383 0.000 1.200 77 N CA 0.388 53.076 53.050 -0.603 0.000 0.897 77 N CB 0.172 37.967 38.487 -1.154 0.000 0.990 77 N HN 0.011 7.931 8.380 -0.767 0.000 0.449 78 G N -1.377 107.253 108.800 -0.284 0.000 2.179 78 G HA2 -0.464 3.398 3.960 -0.164 0.000 0.257 78 G HA3 -0.464 3.463 3.960 -0.158 -0.062 0.257 78 G C -0.672 174.124 174.900 -0.173 0.000 1.010 78 G CA 0.472 45.458 45.100 -0.189 0.000 0.736 78 G HN -0.290 7.603 8.290 -0.283 0.227 0.513 79 K N -0.147 120.127 120.400 -0.211 0.000 2.098 79 K HA 0.289 4.535 4.320 -0.123 0.000 0.258 79 K C -0.312 176.209 176.600 -0.133 0.000 0.973 79 K CA -1.230 54.962 56.287 -0.159 0.000 0.898 79 K CB 1.962 34.356 32.500 -0.176 0.000 1.057 79 K HN 0.044 7.998 8.250 -0.273 0.132 0.447 80 S N -0.095 115.544 115.700 -0.102 0.000 2.562 80 S HA -0.034 4.381 4.470 -0.093 0.000 0.281 80 S C 0.932 175.434 174.600 -0.163 0.000 1.333 80 S CA 0.344 58.483 58.200 -0.101 0.000 1.052 80 S CB 0.623 63.785 63.200 -0.063 0.000 0.884 80 S HN 0.292 8.552 8.310 -0.083 0.000 0.506 81 G N 1.910 110.587 108.800 -0.206 0.000 2.489 81 G HA2 0.124 3.842 3.960 -0.403 0.000 0.271 81 G HA3 0.124 3.719 3.960 -0.607 0.000 0.271 81 G C -0.746 173.957 174.900 -0.328 0.000 1.427 81 G CA -1.210 43.635 45.100 -0.425 0.000 1.057 81 G HN 0.061 8.267 8.290 -0.140 0.000 0.532 82 F N -3.600 116.341 119.950 -0.015 0.000 2.313 82 F HA 0.169 4.927 4.527 0.032 -0.212 0.288 82 F C 0.963 176.783 175.800 0.034 0.000 1.274 82 F CA 0.195 58.208 58.000 0.022 0.000 1.241 82 F CB 0.207 39.234 39.000 0.045 0.000 1.409 82 F HN -0.051 7.493 8.300 -1.260 0.000 0.511 83 K N 0.650 121.222 120.400 0.287 0.000 2.586 83 K HA -0.257 4.136 4.320 0.122 0.000 0.280 83 K C 0.041 176.723 176.600 0.136 0.000 0.972 83 K CA 0.800 57.185 56.287 0.164 0.000 1.040 83 K CB 0.375 32.961 32.500 0.143 0.000 0.870 83 K HN -0.298 8.162 8.250 0.349 0.000 0.497 84 Q N 4.293 124.146 119.800 0.087 0.000 2.333 84 Q HA 0.127 4.509 4.340 0.071 0.000 0.265 84 Q C 0.311 176.343 176.000 0.053 0.000 0.989 84 Q CA -0.424 55.418 55.803 0.065 0.000 0.842 84 Q CB 1.290 30.055 28.738 0.046 0.000 1.262 84 Q HN 0.194 8.507 8.270 0.071 0.000 0.451 85 G N 0.000 108.829 108.800 0.048 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 3.981 3.960 0.035 0.000 0.244 85 G CA 0.000 45.122 45.100 0.036 0.000 0.502 85 G HN 0.000 8.321 8.290 0.052 0.000 0.925