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 1gxg_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 4.508 4.480 0.047 0.000 0.227 1 M C 0.000 176.351 176.300 0.085 0.000 1.140 1 M CA 0.000 55.332 55.300 0.054 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.044 0.000 1.302 2 E N 2.131 122.364 120.200 0.055 0.000 2.379 2 E HA -0.062 4.377 4.350 0.147 0.000 0.209 2 E C -0.681 175.954 176.600 0.058 0.000 1.284 2 E CA -0.285 56.165 56.400 0.083 0.000 1.333 2 E CB -1.685 28.049 29.700 0.056 0.000 1.307 2 E HN 0.219 8.598 8.360 0.031 0.000 0.441 3 L N -0.636 120.570 121.223 -0.028 0.000 2.425 3 L HA -0.127 4.181 4.340 -0.054 0.000 0.225 3 L C 0.345 177.321 176.870 0.178 0.000 1.222 3 L CA -0.188 54.608 54.840 -0.072 0.000 0.832 3 L CB 0.866 42.673 42.059 -0.420 0.000 1.238 3 L HN -0.525 7.497 8.230 -0.118 0.138 0.533 4 K N -0.932 119.551 120.400 0.139 0.000 2.438 4 K HA -0.306 4.059 4.320 0.075 0.000 0.270 4 K C 0.005 176.817 176.600 0.352 0.000 1.095 4 K CA 1.423 57.798 56.287 0.147 0.000 1.174 4 K CB -0.149 32.276 32.500 -0.125 0.000 0.830 4 K HN 0.338 8.588 8.250 0.000 0.000 0.487 5 N N 1.134 119.965 118.700 0.217 0.000 2.571 5 N HA -0.142 4.747 4.740 0.249 0.000 0.189 5 N C -0.714 174.897 175.510 0.169 0.000 1.154 5 N CA 1.036 54.204 53.050 0.197 0.000 0.907 5 N CB 0.616 39.175 38.487 0.119 0.000 0.977 5 N HN 0.212 8.677 8.380 0.141 0.000 0.449 6 S N -3.949 111.874 115.700 0.205 0.000 2.570 6 S HA 0.200 4.730 4.470 0.100 0.000 0.270 6 S C -0.423 174.330 174.600 0.255 0.000 1.149 6 S CA -1.114 57.181 58.200 0.157 0.000 0.837 6 S CB 2.463 65.719 63.200 0.094 0.000 1.124 6 S HN -0.720 7.677 8.310 0.251 0.064 0.465 7 I N 3.410 124.047 120.570 0.111 0.000 2.248 7 I HA -0.366 3.870 4.170 0.111 0.000 0.248 7 I C 1.028 177.244 176.117 0.166 0.000 1.107 7 I CA 1.969 63.302 61.300 0.056 0.000 1.373 7 I CB -0.567 37.303 38.000 -0.217 0.000 1.055 7 I HN 0.168 8.387 8.210 0.015 0.000 0.418 8 S N -2.043 113.715 115.700 0.097 0.000 2.555 8 S HA -0.242 4.395 4.470 0.106 -0.103 0.230 8 S C 1.208 175.881 174.600 0.123 0.000 0.978 8 S CA 1.606 59.863 58.200 0.095 0.000 0.934 8 S CB -0.938 62.288 63.200 0.042 0.000 0.766 8 S HN 0.024 8.360 8.310 0.060 0.010 0.533 9 D N 1.099 121.586 120.400 0.146 0.000 2.305 9 D HA -0.033 4.645 4.640 0.064 0.000 0.206 9 D C 0.342 176.685 176.300 0.072 0.000 0.974 9 D CA 0.511 54.564 54.000 0.088 0.000 0.871 9 D CB 0.817 41.641 40.800 0.040 0.000 0.947 9 D HN -0.317 7.997 8.370 0.197 0.173 0.516 10 Y N -0.506 119.878 120.300 0.141 0.000 2.459 10 Y HA -0.135 4.619 4.550 0.139 -0.121 0.349 10 Y C 0.464 176.461 175.900 0.161 0.000 1.266 10 Y CA 1.456 59.657 58.100 0.169 0.000 1.483 10 Y CB 0.715 39.319 38.460 0.241 0.000 1.362 10 Y HN -0.495 7.928 8.280 0.467 0.137 0.628 11 T N -3.184 111.495 114.554 0.208 0.000 2.949 11 T HA 0.206 4.661 4.350 0.176 0.000 0.287 11 T C 0.154 174.686 174.700 -0.280 0.000 1.034 11 T CA -3.085 59.062 62.100 0.079 0.000 1.018 11 T CB 2.032 70.915 68.868 0.024 0.000 1.135 11 T HN -0.131 8.257 8.240 0.213 -0.020 0.532 12 E N 0.581 120.518 120.200 -0.438 0.000 2.160 12 E HA -0.346 2.625 4.350 -2.297 0.000 0.195 12 E C 1.578 177.939 176.600 -0.398 0.000 0.991 12 E CA 3.895 59.774 56.400 -0.867 0.000 0.810 12 E CB -1.116 28.401 29.700 -0.304 0.000 0.742 12 E HN 0.674 8.975 8.360 -0.099 0.000 0.466 13 T N -0.299 114.157 114.554 -0.163 0.000 3.009 13 T HA -0.148 4.157 4.350 -0.074 0.000 0.258 13 T C 1.724 176.418 174.700 -0.010 0.000 1.063 13 T CA 3.960 66.019 62.100 -0.068 0.000 1.139 13 T CB -0.514 68.331 68.868 -0.038 0.000 0.890 13 T HN -0.168 7.995 8.240 -0.124 0.001 0.471 14 E N 2.814 123.037 120.200 0.038 0.000 2.077 14 E HA -0.329 4.062 4.350 0.069 0.000 0.193 14 E C 2.230 179.020 176.600 0.318 0.000 0.989 14 E CA 2.978 59.456 56.400 0.131 0.000 0.800 14 E CB -0.394 29.357 29.700 0.085 0.000 0.746 14 E HN -0.271 8.098 8.360 0.014 0.000 0.452 15 F N 0.370 120.396 119.950 0.127 0.000 2.134 15 F HA -0.388 4.237 4.527 0.163 0.000 0.299 15 F C 1.564 177.326 175.800 -0.063 0.000 1.097 15 F CA 3.033 61.047 58.000 0.023 0.000 1.264 15 F CB 0.065 38.931 39.000 -0.224 0.000 1.001 15 F HN -0.308 8.142 8.300 0.250 0.000 0.479 16 K N -0.093 120.300 120.400 -0.012 0.000 2.034 16 K HA -0.478 3.764 4.320 -0.131 0.000 0.214 16 K C 2.088 178.628 176.600 -0.099 0.000 1.051 16 K CA 3.666 59.902 56.287 -0.085 0.000 0.931 16 K CB -0.611 31.854 32.500 -0.058 0.000 0.715 16 K HN -0.103 8.057 8.250 -0.013 0.081 0.446 17 K N -1.548 118.827 120.400 -0.042 0.000 2.152 17 K HA -0.245 4.037 4.320 -0.064 0.000 0.206 17 K C 2.558 179.108 176.600 -0.084 0.000 1.048 17 K CA 3.118 59.376 56.287 -0.049 0.000 0.933 17 K CB -0.299 32.193 32.500 -0.013 0.000 0.721 17 K HN -0.506 7.741 8.250 -0.004 0.000 0.447 18 I N 0.629 121.141 120.570 -0.098 0.000 2.202 18 I HA -0.379 3.720 4.170 -0.118 0.000 0.242 18 I C 1.739 177.650 176.117 -0.342 0.000 1.091 18 I CA 3.233 64.422 61.300 -0.184 0.000 1.368 18 I CB 0.232 38.144 38.000 -0.146 0.000 1.058 18 I HN -0.564 7.520 8.210 -0.040 0.103 0.410 19 I N -0.661 119.626 120.570 -0.472 0.000 2.394 19 I HA -0.420 3.330 4.170 -0.699 0.000 0.251 19 I C 2.322 178.233 176.117 -0.343 0.000 1.136 19 I CA 1.549 62.523 61.300 -0.543 0.000 1.425 19 I CB -1.673 35.983 38.000 -0.573 0.000 1.079 19 I HN 0.353 8.172 8.210 -0.475 0.106 0.425 20 E N 0.179 120.239 120.200 -0.232 0.000 2.112 20 E HA -0.343 3.915 4.350 -0.153 0.000 0.190 20 E C 1.768 178.282 176.600 -0.143 0.000 0.979 20 E CA 3.341 59.646 56.400 -0.159 0.000 0.814 20 E CB -0.017 29.614 29.700 -0.114 0.000 0.762 20 E HN 0.617 8.737 8.360 -0.213 0.112 0.460 21 D N -0.107 120.206 120.400 -0.144 0.000 2.154 21 D HA -0.282 4.306 4.640 -0.086 0.000 0.190 21 D C 2.331 178.561 176.300 -0.118 0.000 1.003 21 D CA 3.746 57.677 54.000 -0.115 0.000 0.849 21 D CB 0.108 40.840 40.800 -0.113 0.000 0.942 21 D HN -0.393 7.700 8.370 -0.158 0.182 0.446 22 I N -5.107 115.362 120.570 -0.168 0.000 2.133 22 I HA -0.257 3.844 4.170 -0.115 0.000 0.238 22 I C 1.629 177.666 176.117 -0.134 0.000 1.074 22 I CA 2.899 64.099 61.300 -0.166 0.000 1.342 22 I CB -0.165 37.672 38.000 -0.272 0.000 1.053 22 I HN -0.806 7.274 8.210 -0.217 0.000 0.404 23 I N -1.247 119.223 120.570 -0.166 0.000 2.194 23 I HA -0.524 3.583 4.170 -0.104 0.000 0.246 23 I C 1.747 177.819 176.117 -0.074 0.000 1.093 23 I CA 2.679 63.907 61.300 -0.121 0.000 1.355 23 I CB 0.028 37.945 38.000 -0.139 0.000 1.046 23 I HN -0.551 7.522 8.210 -0.228 0.000 0.413 24 N N -1.231 117.424 118.700 -0.074 0.000 2.080 24 N HA -0.152 4.562 4.740 -0.044 0.000 0.189 24 N C 0.309 175.794 175.510 -0.041 0.000 1.036 24 N CA 2.019 55.038 53.050 -0.052 0.000 0.846 24 N CB 1.222 39.676 38.487 -0.055 0.000 1.015 24 N HN 0.011 8.337 8.380 -0.089 0.000 0.423 25 C N -1.137 118.134 119.300 -0.048 0.000 4.387 25 C HA -0.358 4.166 4.460 -0.044 -0.091 0.329 25 C C -0.435 174.535 174.990 -0.034 0.000 1.032 25 C CA -0.091 58.905 59.018 -0.037 0.000 2.640 25 C CB -1.012 26.715 27.740 -0.021 0.000 1.234 25 C HN 0.249 8.343 8.230 -0.064 0.097 0.649 26 E N 4.382 124.557 120.200 -0.040 0.000 3.187 26 E HA -0.199 4.133 4.350 -0.030 0.000 0.297 26 E C -1.025 175.559 176.600 -0.028 0.000 1.515 26 E CA 0.316 56.695 56.400 -0.035 0.000 1.641 26 E CB -1.021 28.654 29.700 -0.041 0.000 1.314 26 E HN 0.200 8.424 8.360 -0.052 0.105 0.462 27 G N 0.071 108.858 108.800 -0.022 0.000 2.392 27 G HA2 -0.122 3.827 3.960 -0.018 0.000 0.260 27 G HA3 -0.122 3.828 3.960 -0.015 0.000 0.260 27 G C -2.410 172.483 174.900 -0.012 0.000 1.226 27 G CA -0.112 44.977 45.100 -0.017 0.000 0.913 27 G HN -0.294 7.904 8.290 -0.022 0.078 0.483 28 D N 1.513 121.908 120.400 -0.008 0.000 2.914 28 D HA 0.132 4.769 4.640 -0.006 0.000 0.349 28 D C -0.535 175.765 176.300 -0.000 0.000 1.540 28 D CA 0.329 54.327 54.000 -0.005 0.000 0.778 28 D CB 0.328 41.126 40.800 -0.004 0.000 1.213 28 D HN -0.068 8.298 8.370 -0.007 0.000 0.451 29 E N -2.683 117.519 120.200 0.003 0.000 4.795 29 E HA -0.726 3.638 4.350 0.024 0.000 0.162 29 E C 0.490 177.102 176.600 0.021 0.000 1.142 29 E CA 3.686 60.094 56.400 0.014 0.000 2.419 29 E CB -1.850 27.855 29.700 0.007 0.000 1.740 29 E HN -0.196 8.164 8.360 0.000 0.000 0.493 30 K N -0.414 119.994 120.400 0.014 0.000 2.097 30 K HA -0.341 3.992 4.320 0.023 0.000 0.205 30 K C 1.720 178.329 176.600 0.014 0.000 1.050 30 K CA 3.035 59.331 56.287 0.016 0.000 0.938 30 K CB -0.275 32.231 32.500 0.011 0.000 0.718 30 K HN 0.068 8.195 8.250 0.008 0.128 0.442 31 K N -1.785 118.618 120.400 0.005 0.000 2.057 31 K HA -0.248 4.072 4.320 -0.001 0.000 0.207 31 K C 2.312 178.907 176.600 -0.009 0.000 1.049 31 K CA 2.985 59.270 56.287 -0.004 0.000 0.931 31 K CB -0.921 31.572 32.500 -0.013 0.000 0.714 31 K HN 0.327 8.578 8.250 0.002 0.000 0.440 32 Q N -1.374 118.423 119.800 -0.006 0.000 2.050 32 Q HA -0.326 3.981 4.340 -0.056 0.000 0.202 32 Q C 2.378 178.384 176.000 0.010 0.000 0.980 32 Q CA 3.220 59.014 55.803 -0.014 0.000 0.840 32 Q CB -0.309 28.441 28.738 0.020 0.000 0.898 32 Q HN -0.522 7.634 8.270 0.004 0.116 0.424 33 D N 0.089 120.513 120.400 0.040 0.000 2.123 33 D HA -0.364 4.318 4.640 0.071 0.000 0.196 33 D C 1.698 178.030 176.300 0.053 0.000 0.992 33 D CA 3.782 57.815 54.000 0.055 0.000 0.833 33 D CB -0.211 40.620 40.800 0.052 0.000 0.954 33 D HN 0.211 8.496 8.370 0.041 0.109 0.455 34 D N -1.463 118.962 120.400 0.042 0.000 2.117 34 D HA -0.279 4.398 4.640 0.061 0.000 0.198 34 D C 2.274 178.619 176.300 0.075 0.000 0.982 34 D CA 3.077 57.108 54.000 0.051 0.000 0.828 34 D CB 0.274 41.092 40.800 0.030 0.000 0.967 34 D HN -0.094 8.185 8.370 0.031 0.109 0.464 35 N N -0.207 118.520 118.700 0.044 0.000 2.069 35 N HA -0.328 4.479 4.740 0.113 0.000 0.191 35 N C 1.876 177.452 175.510 0.109 0.000 1.031 35 N CA 3.228 56.310 53.050 0.054 0.000 0.852 35 N CB 0.121 38.571 38.487 -0.063 0.000 1.018 35 N HN -0.313 8.076 8.380 0.015 0.000 0.423 36 L N -0.524 120.742 121.223 0.073 0.000 2.156 36 L HA -0.343 4.091 4.340 0.157 0.000 0.208 36 L C 1.872 178.825 176.870 0.138 0.000 1.095 36 L CA 2.888 57.793 54.840 0.108 0.000 0.770 36 L CB -0.325 41.767 42.059 0.055 0.000 0.914 36 L HN 0.353 8.398 8.230 0.041 0.210 0.439 37 E N -0.160 120.107 120.200 0.112 0.000 2.049 37 E HA -0.469 3.918 4.350 0.061 0.000 0.198 37 E C 2.105 178.769 176.600 0.107 0.000 1.007 37 E CA 3.421 59.879 56.400 0.095 0.000 0.809 37 E CB -0.389 29.369 29.700 0.096 0.000 0.749 37 E HN -0.221 8.183 8.360 0.104 0.018 0.450 38 H N 1.163 120.292 119.070 0.098 0.000 2.352 38 H HA -0.304 4.322 4.556 0.116 0.000 0.299 38 H C 2.049 177.484 175.328 0.178 0.000 1.097 38 H CA 3.810 59.935 56.048 0.129 0.000 1.311 38 H CB 0.047 29.890 29.762 0.135 0.000 1.377 38 H HN -0.792 7.573 8.280 0.257 0.069 0.504 39 F N -1.009 118.920 119.950 -0.035 0.000 2.333 39 F HA -0.209 4.359 4.527 0.069 0.000 0.300 39 F C 1.781 177.546 175.800 -0.058 0.000 1.083 39 F CA 1.921 59.894 58.000 -0.045 0.000 1.395 39 F CB -0.481 38.435 39.000 -0.140 0.000 1.056 39 F HN 0.753 9.127 8.300 0.318 0.116 0.529 40 I N 1.379 121.861 120.570 -0.148 0.000 2.235 40 I HA -0.467 3.485 4.170 -0.364 0.000 0.241 40 I C 1.559 177.559 176.117 -0.195 0.000 1.085 40 I CA 3.181 64.344 61.300 -0.227 0.000 1.378 40 I CB 0.060 37.986 38.000 -0.123 0.000 1.076 40 I HN -0.250 7.808 8.210 -0.003 0.149 0.415 41 S N -0.290 115.311 115.700 -0.166 0.000 2.354 41 S HA -0.300 4.112 4.470 -0.097 0.000 0.219 41 S C 1.789 176.282 174.600 -0.179 0.000 1.035 41 S CA 4.123 62.229 58.200 -0.158 0.000 1.037 41 S CB 0.142 63.252 63.200 -0.150 0.000 0.956 41 S HN 0.048 8.107 8.310 -0.128 0.174 0.428 42 V N -5.297 114.445 119.914 -0.287 0.000 2.407 42 V HA -0.226 3.840 4.120 -0.089 0.000 0.248 42 V C 1.756 177.745 176.094 -0.174 0.000 1.055 42 V CA 3.326 65.509 62.300 -0.195 0.000 1.049 42 V CB -0.405 31.262 31.823 -0.259 0.000 0.662 42 V HN -0.443 7.458 8.190 -0.482 0.000 0.455 43 T N 0.619 115.049 114.554 -0.206 0.000 2.937 43 T HA -0.174 4.031 4.350 -0.242 0.000 0.260 43 T C 1.029 175.651 174.700 -0.131 0.000 1.051 43 T CA 3.299 65.270 62.100 -0.215 0.000 1.141 43 T CB 0.178 68.882 68.868 -0.273 0.000 0.879 43 T HN -0.577 7.536 8.240 -0.213 0.000 0.459 44 E N -2.872 117.243 120.200 -0.141 0.000 3.799 44 E HA -0.455 3.845 4.350 -0.083 0.000 0.320 44 E C -1.551 174.835 176.600 -0.356 0.000 0.760 44 E CA 1.837 58.185 56.400 -0.086 0.000 1.153 44 E CB -0.676 29.099 29.700 0.125 0.000 1.589 44 E HN 0.147 8.403 8.360 -0.174 0.000 0.448 45 H N 0.332 118.924 119.070 -0.796 0.000 3.017 45 H HA 0.157 2.992 4.556 -2.869 0.000 0.276 45 H C -0.669 174.124 175.328 -0.892 0.000 1.062 45 H CA -0.892 54.273 56.048 -1.472 0.000 1.486 45 H CB 0.483 29.510 29.762 -1.225 0.000 1.507 45 H HN -0.245 7.691 8.280 -0.431 0.086 0.508 46 P HA -0.103 4.187 4.420 -0.217 0.000 0.218 46 P C 0.470 177.680 177.300 -0.149 0.000 1.149 46 P CA 1.557 64.483 63.100 -0.290 0.000 0.817 46 P CB 0.197 31.796 31.700 -0.169 0.000 0.785 47 S N -0.947 114.710 115.700 -0.071 0.000 2.387 47 S HA -0.250 4.241 4.470 0.034 0.000 0.230 47 S C 1.591 176.151 174.600 -0.065 0.000 1.035 47 S CA 2.210 60.415 58.200 0.007 0.000 1.014 47 S CB 0.285 63.537 63.200 0.087 0.000 0.836 47 S HN -0.484 7.758 8.310 -0.114 0.000 0.466 48 G N 0.238 108.904 108.800 -0.222 0.000 2.672 48 G HA2 -0.499 3.360 3.960 -0.168 0.000 0.324 48 G HA3 -0.499 3.025 3.960 -0.727 0.000 0.324 48 G C 0.100 174.937 174.900 -0.105 0.000 1.286 48 G CA 1.140 46.041 45.100 -0.332 0.000 1.004 48 G HN 0.003 8.122 8.290 -0.247 0.023 0.548 49 S N 3.335 119.068 115.700 0.055 0.000 2.493 49 S HA -0.390 4.094 4.470 0.023 0.000 0.243 49 S C 1.226 175.726 174.600 -0.167 0.000 0.991 49 S CA 2.087 60.252 58.200 -0.059 0.000 0.957 49 S CB -0.428 62.666 63.200 -0.175 0.000 0.756 49 S HN 0.382 8.717 8.310 0.042 0.000 0.521 50 D N 2.934 123.308 120.400 -0.044 0.000 2.178 50 D HA -0.232 4.350 4.640 -0.098 0.000 0.201 50 D C 1.794 178.108 176.300 0.024 0.000 0.980 50 D CA 2.956 56.983 54.000 0.044 0.000 0.842 50 D CB 0.038 40.977 40.800 0.230 0.000 0.948 50 D HN -0.445 7.750 8.370 0.007 0.179 0.472 51 L N -3.617 117.603 121.223 -0.005 0.000 2.551 51 L HA -0.129 4.222 4.340 0.019 0.000 0.228 51 L C 0.038 176.876 176.870 -0.054 0.000 1.153 51 L CA 1.885 56.720 54.840 -0.009 0.000 0.851 51 L CB -0.304 41.734 42.059 -0.034 0.000 0.959 51 L HN -0.693 7.514 8.230 -0.012 0.015 0.451 52 I N -4.306 116.171 120.570 -0.155 0.000 3.971 52 I HA -0.173 3.865 4.170 -0.220 0.000 0.303 52 I C 0.259 176.249 176.117 -0.212 0.000 1.233 52 I CA 1.323 62.446 61.300 -0.295 0.000 1.346 52 I CB 1.773 39.436 38.000 -0.561 0.000 1.273 52 I HN -0.461 7.431 8.210 -0.172 0.215 0.448 53 Y N -4.521 115.603 120.300 -0.294 0.000 2.498 53 Y HA 0.025 4.440 4.550 -0.226 0.000 0.259 53 Y C 0.403 176.107 175.900 -0.327 0.000 1.086 53 Y CA -0.111 57.747 58.100 -0.403 0.000 1.287 53 Y CB 1.749 39.803 38.460 -0.677 0.000 1.146 53 Y HN 0.034 8.113 8.280 -0.335 0.000 0.523 54 Y N -3.229 117.166 120.300 0.158 0.000 2.672 54 Y HA 0.373 4.974 4.550 0.085 0.000 0.272 54 Y C -1.798 174.141 175.900 0.066 0.000 1.055 54 Y CA -3.655 54.502 58.100 0.096 0.000 1.151 54 Y CB -1.308 37.204 38.460 0.086 0.000 1.190 54 Y HN -0.424 7.693 8.280 -0.107 0.099 0.574 55 P HA -0.006 4.466 4.420 0.085 0.000 0.270 55 P C -0.802 176.554 177.300 0.094 0.000 1.223 55 P CA -0.137 63.018 63.100 0.091 0.000 0.785 55 P CB 0.596 32.325 31.700 0.048 0.000 0.923 56 E N 2.376 122.623 120.200 0.078 0.000 2.672 56 E HA 0.087 4.479 4.350 0.069 0.000 0.235 56 E C 1.266 177.900 176.600 0.056 0.000 0.906 56 E CA -1.843 54.598 56.400 0.070 0.000 0.973 56 E CB 0.123 29.867 29.700 0.075 0.000 1.478 56 E HN -0.258 8.146 8.360 0.073 0.000 0.430 57 G N -2.297 106.534 108.800 0.051 0.000 3.042 57 G HA2 -0.098 3.886 3.960 0.039 0.000 0.212 57 G HA3 -0.098 3.886 3.960 0.039 0.000 0.212 57 G C 0.213 175.138 174.900 0.042 0.000 1.166 57 G CA 0.209 45.334 45.100 0.042 0.000 0.767 57 G HN 0.245 8.567 8.290 0.053 0.000 0.546 58 N N 0.225 118.954 118.700 0.049 0.000 2.457 58 N HA -0.240 4.527 4.740 0.046 0.000 0.180 58 N C -0.117 175.421 175.510 0.047 0.000 1.050 58 N CA 0.533 53.613 53.050 0.051 0.000 0.906 58 N CB 0.532 39.056 38.487 0.063 0.000 0.968 58 N HN -0.169 8.494 8.380 0.055 -0.250 0.445 59 N N 0.279 119.005 118.700 0.044 0.000 2.455 59 N HA 0.015 4.778 4.740 0.039 0.000 0.280 59 N C -0.400 175.127 175.510 0.028 0.000 1.055 59 N CA 0.017 53.090 53.050 0.037 0.000 0.961 59 N CB 1.386 39.896 38.487 0.038 0.000 1.121 59 N HN -0.623 7.667 8.380 0.046 0.117 0.476 60 D N 4.101 124.514 120.400 0.021 0.000 2.340 60 D HA -0.064 4.586 4.640 0.016 0.000 0.220 60 D C 1.003 177.306 176.300 0.004 0.000 1.039 60 D CA -0.321 53.687 54.000 0.014 0.000 0.866 60 D CB -0.181 40.627 40.800 0.014 0.000 0.913 60 D HN 0.121 8.504 8.370 0.022 0.000 0.523 61 G N 0.688 109.487 108.800 -0.001 0.000 2.196 61 G HA2 -0.424 3.532 3.960 -0.006 0.000 0.268 61 G HA3 -0.424 3.578 3.960 -0.019 -0.054 0.268 61 G C -0.263 174.617 174.900 -0.034 0.000 0.975 61 G CA 0.370 45.462 45.100 -0.014 0.000 0.648 61 G HN 0.154 8.715 8.290 0.004 -0.268 0.538 62 S N 1.231 116.912 115.700 -0.032 0.000 2.713 62 S HA 0.446 4.884 4.470 -0.054 0.000 0.277 62 S C -1.008 173.553 174.600 -0.064 0.000 1.168 62 S CA -2.101 56.072 58.200 -0.045 0.000 0.994 62 S CB 1.317 64.502 63.200 -0.026 0.000 1.054 62 S HN -0.478 8.047 8.310 -0.018 -0.225 0.555 63 P HA -0.006 4.329 4.420 -0.141 0.000 0.230 63 P C 0.755 178.032 177.300 -0.038 0.000 1.158 63 P CA 1.625 64.666 63.100 -0.097 0.000 0.769 63 P CB 0.038 31.670 31.700 -0.113 0.000 0.807 64 E N -0.075 120.117 120.200 -0.013 0.000 2.008 64 E HA -0.320 4.047 4.350 0.028 0.000 0.191 64 E C 2.159 178.788 176.600 0.049 0.000 0.986 64 E CA 3.036 59.449 56.400 0.021 0.000 0.807 64 E CB -0.521 29.188 29.700 0.016 0.000 0.766 64 E HN -0.233 8.039 8.360 -0.021 0.075 0.450 65 A N -1.245 121.597 122.820 0.037 0.000 2.019 65 A HA -0.244 4.117 4.320 0.068 0.000 0.219 65 A C 2.002 179.630 177.584 0.073 0.000 1.164 65 A CA 2.991 55.060 52.037 0.054 0.000 0.644 65 A CB -0.686 18.337 19.000 0.038 0.000 0.805 65 A HN -0.144 8.319 8.150 0.018 -0.303 0.449 66 V N -1.318 118.631 119.914 0.058 0.000 2.358 66 V HA -0.445 3.726 4.120 0.085 0.000 0.246 66 V C 1.764 177.992 176.094 0.224 0.000 1.047 66 V CA 4.730 67.091 62.300 0.102 0.000 1.035 66 V CB -0.198 31.646 31.823 0.036 0.000 0.658 66 V HN -0.673 7.509 8.190 0.021 0.021 0.452 67 I N -0.496 120.223 120.570 0.247 0.000 2.208 67 I HA -0.558 4.021 4.170 0.681 0.000 0.245 67 I C 1.534 177.879 176.117 0.380 0.000 1.097 67 I CA 3.157 64.704 61.300 0.413 0.000 1.363 67 I CB -0.521 37.628 38.000 0.248 0.000 1.051 67 I HN -0.821 7.402 8.210 0.148 0.076 0.413 68 K N 0.443 120.982 120.400 0.233 0.000 1.987 68 K HA -0.415 4.020 4.320 0.191 0.000 0.216 68 K C 2.576 179.287 176.600 0.185 0.000 1.051 68 K CA 3.872 60.269 56.287 0.183 0.000 0.942 68 K CB -0.508 32.067 32.500 0.126 0.000 0.722 68 K HN -0.023 8.318 8.250 0.189 0.022 0.444 69 E N -2.001 118.301 120.200 0.170 0.000 2.265 69 E HA -0.215 4.257 4.350 0.203 0.000 0.196 69 E C 2.681 179.426 176.600 0.242 0.000 0.996 69 E CA 2.122 58.635 56.400 0.189 0.000 0.832 69 E CB -0.657 29.116 29.700 0.122 0.000 0.756 69 E HN -0.133 8.315 8.360 0.147 0.000 0.491 70 I N 0.901 121.595 120.570 0.206 0.000 2.235 70 I HA -0.376 3.909 4.170 0.191 0.000 0.241 70 I C 1.830 177.957 176.117 0.017 0.000 1.085 70 I CA 1.244 62.626 61.300 0.137 0.000 1.378 70 I CB -1.030 37.069 38.000 0.165 0.000 1.076 70 I HN 0.074 8.268 8.210 0.243 0.162 0.415 71 K N -0.251 120.149 120.400 -0.001 0.000 2.032 71 K HA -0.457 3.762 4.320 -0.167 0.000 0.218 71 K C 2.907 179.535 176.600 0.046 0.000 1.054 71 K CA 3.468 59.747 56.287 -0.014 0.000 0.941 71 K CB -0.853 31.714 32.500 0.111 0.000 0.720 71 K HN 0.258 8.609 8.250 0.168 0.000 0.449 72 E N -1.391 118.882 120.200 0.122 0.000 2.086 72 E HA -0.113 4.271 4.350 0.057 0.000 0.190 72 E C 2.084 178.761 176.600 0.129 0.000 0.975 72 E CA 2.475 58.940 56.400 0.108 0.000 0.813 72 E CB -0.276 29.496 29.700 0.121 0.000 0.768 72 E HN 0.227 8.561 8.360 0.153 0.118 0.457 73 W N 1.194 122.514 121.300 0.034 0.000 2.317 73 W HA -0.401 4.245 4.660 -0.023 0.000 0.318 73 W C 1.516 177.997 176.519 -0.063 0.000 1.227 73 W CA 5.007 62.353 57.345 0.000 0.000 1.269 73 W CB 0.258 29.765 29.460 0.079 0.000 1.155 73 W HN 0.458 8.825 8.180 0.414 0.061 0.484 74 R N -3.050 117.554 120.500 0.173 0.000 2.070 74 R HA -0.439 3.761 4.340 -0.234 0.000 0.233 74 R C 2.486 178.660 176.300 -0.210 0.000 1.137 74 R CA 2.870 58.930 56.100 -0.068 0.000 0.945 74 R CB -0.901 29.384 30.300 -0.025 0.000 0.845 74 R HN 0.140 8.575 8.270 0.276 0.000 0.430 75 A N -0.510 122.235 122.820 -0.126 0.000 1.930 75 A HA -0.039 4.335 4.320 -0.125 -0.128 0.217 75 A C 2.740 180.231 177.584 -0.155 0.000 1.175 75 A CA 2.629 54.594 52.037 -0.119 0.000 0.627 75 A CB -0.610 18.353 19.000 -0.063 0.000 0.815 75 A HN 0.443 8.553 8.150 -0.067 0.000 0.443 76 A N -0.294 122.421 122.820 -0.175 0.000 1.902 76 A HA -0.278 3.959 4.320 -0.138 0.000 0.217 76 A C 1.576 178.981 177.584 -0.299 0.000 1.181 76 A CA 2.476 54.394 52.037 -0.197 0.000 0.623 76 A CB -0.419 18.479 19.000 -0.170 0.000 0.818 76 A HN 0.472 8.429 8.150 -0.142 0.108 0.443 77 N N -3.157 115.246 118.700 -0.494 0.000 2.573 77 N HA -0.108 4.343 4.740 -0.481 0.000 0.187 77 N C 0.207 175.507 175.510 -0.350 0.000 1.107 77 N CA 0.728 53.442 53.050 -0.560 0.000 0.918 77 N CB 0.456 38.314 38.487 -1.048 0.000 0.966 77 N HN 0.050 8.067 8.380 -0.604 0.000 0.448 78 G N -1.899 106.749 108.800 -0.254 0.000 2.136 78 G HA2 -0.427 3.441 3.960 -0.154 0.000 0.242 78 G HA3 -0.427 3.507 3.960 -0.138 -0.056 0.242 78 G C -0.924 173.885 174.900 -0.152 0.000 0.989 78 G CA 0.153 45.151 45.100 -0.170 0.000 0.682 78 G HN -0.182 7.735 8.290 -0.249 0.224 0.522 79 K N -0.436 119.857 120.400 -0.178 0.000 2.185 79 K HA 0.329 4.581 4.320 -0.113 0.000 0.240 79 K C -0.460 176.074 176.600 -0.111 0.000 0.983 79 K CA -1.818 54.385 56.287 -0.140 0.000 0.873 79 K CB 2.319 34.718 32.500 -0.169 0.000 1.118 79 K HN 0.079 8.085 8.250 -0.233 0.104 0.441 80 S N 0.145 115.793 115.700 -0.087 0.000 2.516 80 S HA -0.000 4.426 4.470 -0.072 0.000 0.282 80 S C 0.825 175.343 174.600 -0.137 0.000 1.286 80 S CA 0.111 58.262 58.200 -0.083 0.000 1.066 80 S CB 0.406 63.575 63.200 -0.052 0.000 0.884 80 S HN 0.314 8.579 8.310 -0.074 0.000 0.491 81 G N 3.112 111.807 108.800 -0.175 0.000 2.489 81 G HA2 -0.016 3.734 3.960 -0.349 0.000 0.271 81 G HA3 -0.016 3.626 3.960 -0.529 0.000 0.271 81 G C -0.877 173.836 174.900 -0.311 0.000 1.427 81 G CA -1.370 43.505 45.100 -0.375 0.000 1.057 81 G HN 0.082 8.301 8.290 -0.117 0.000 0.532 82 F N -3.070 116.864 119.950 -0.026 0.000 2.378 82 F HA -0.011 4.780 4.527 0.011 -0.257 0.290 82 F C 1.268 177.083 175.800 0.025 0.000 1.282 82 F CA 0.789 58.792 58.000 0.005 0.000 1.278 82 F CB 0.151 39.166 39.000 0.025 0.000 1.364 82 F HN -0.231 7.352 8.300 -1.196 0.000 0.514 83 K N -1.397 119.165 120.400 0.270 0.000 2.584 83 K HA -0.289 4.100 4.320 0.115 0.000 0.277 83 K C 1.652 178.338 176.600 0.143 0.000 0.960 83 K CA 0.925 57.308 56.287 0.160 0.000 0.975 83 K CB 0.553 33.133 32.500 0.134 0.000 0.885 83 K HN -0.122 8.213 8.250 0.332 0.114 0.515 84 Q N 4.212 124.066 119.800 0.090 0.000 2.336 84 Q HA -0.087 4.299 4.340 0.077 0.000 0.231 84 Q C -0.603 175.439 176.000 0.070 0.000 0.900 84 Q CA 0.676 56.522 55.803 0.072 0.000 0.966 84 Q CB -1.639 27.128 28.738 0.047 0.000 1.219 84 Q HN 0.515 8.829 8.270 0.073 0.000 0.412 85 G N 0.000 108.854 108.800 0.090 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 3.999 3.960 0.064 0.000 0.244 85 G CA 0.000 45.147 45.100 0.079 0.000 0.502 85 G HN 0.000 8.257 8.290 0.126 0.108 0.925