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 2kp8_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSLIHSLIEE SQNQQEKNEQ ELLELDGDGP QLLSGIVQQQ NNLLRAIEAQ DATA SEQUENCE QHLLQLTVWG IKQLQARILA VE 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 T HA 0.000 4.581 4.350 0.385 0.000 0.000 1 T C 0.000 174.599 174.700 -0.168 0.000 0.000 1 T CA 0.000 62.178 62.100 0.130 0.000 0.000 1 T CB 0.000 68.912 68.868 0.073 0.000 0.000 2 S N -0.611 114.982 115.700 -0.178 0.000 3.762 2 S HA -0.279 4.114 4.470 -0.129 0.000 0.627 2 S C -0.328 174.168 174.600 -0.173 0.000 2.389 2 S CA 1.928 59.984 58.200 -0.239 0.000 3.978 2 S CB -0.559 62.353 63.200 -0.479 0.000 0.234 2 S HN -0.325 7.952 8.310 -0.055 0.000 0.960 3 L N 0.919 122.036 121.223 -0.177 0.000 2.187 3 L HA 0.111 4.403 4.340 -0.081 0.000 0.197 3 L C 1.134 177.920 176.870 -0.141 0.000 1.090 3 L CA 2.388 57.158 54.840 -0.116 0.000 0.781 3 L CB -0.347 41.667 42.059 -0.074 0.000 0.956 3 L HN -0.100 8.001 8.230 -0.214 0.000 0.463 4 I N -2.720 117.740 120.570 -0.182 0.000 2.147 4 I HA -0.586 3.565 4.170 -0.033 0.000 0.245 4 I C 2.117 178.241 176.117 0.011 0.000 1.059 4 I CA 2.995 64.240 61.300 -0.091 0.000 1.320 4 I CB -1.848 36.120 38.000 -0.054 0.000 1.021 4 I HN -0.090 8.011 8.210 -0.182 0.000 0.415 5 H N -1.778 117.299 119.070 0.012 0.000 2.495 5 H HA -0.167 4.395 4.556 0.009 0.000 0.287 5 H C 2.795 178.126 175.328 0.005 0.000 1.033 5 H CA 1.832 57.885 56.048 0.009 0.000 1.307 5 H CB 0.098 29.865 29.762 0.008 0.000 1.401 5 H HN -0.448 7.513 8.280 -0.532 0.000 0.555 6 S N 0.622 116.370 115.700 0.080 0.000 2.368 6 S HA -0.190 4.313 4.470 0.055 0.000 0.224 6 S C 1.541 176.163 174.600 0.037 0.000 1.029 6 S CA 3.950 62.178 58.200 0.046 0.000 0.988 6 S CB 0.091 63.300 63.200 0.016 0.000 0.838 6 S HN -0.085 8.197 8.310 0.022 0.041 0.462 7 L N 1.812 123.055 121.223 0.033 0.000 2.072 7 L HA -0.135 4.217 4.340 0.020 0.000 0.205 7 L C 2.438 179.328 176.870 0.034 0.000 1.079 7 L CA 2.217 57.073 54.840 0.027 0.000 0.752 7 L CB -1.252 40.819 42.059 0.021 0.000 0.906 7 L HN -0.818 7.429 8.230 0.027 0.000 0.436 8 I N -0.832 119.769 120.570 0.052 0.000 2.226 8 I HA -0.600 3.591 4.170 0.036 0.000 0.245 8 I C 1.927 178.064 176.117 0.034 0.000 1.100 8 I CA 4.609 65.938 61.300 0.048 0.000 1.374 8 I CB -0.415 37.627 38.000 0.071 0.000 1.057 8 I HN -0.509 7.742 8.210 0.069 0.000 0.413 9 E N 0.516 120.741 120.200 0.042 0.000 2.051 9 E HA -0.423 3.937 4.350 0.017 0.000 0.192 9 E C 2.362 178.973 176.600 0.018 0.000 0.991 9 E CA 3.831 60.247 56.400 0.027 0.000 0.799 9 E CB -0.180 29.542 29.700 0.036 0.000 0.748 9 E HN 0.334 8.618 8.360 0.063 0.113 0.449 10 E N -1.708 118.504 120.200 0.020 0.000 2.152 10 E HA -0.216 4.141 4.350 0.011 0.000 0.192 10 E C 2.696 179.302 176.600 0.011 0.000 0.983 10 E CA 2.402 58.810 56.400 0.013 0.000 0.818 10 E CB -0.466 29.242 29.700 0.013 0.000 0.758 10 E HN -0.172 8.203 8.360 0.025 0.000 0.467 11 S N 0.286 115.994 115.700 0.013 0.000 2.356 11 S HA -0.300 4.175 4.470 0.009 0.000 0.223 11 S C 1.864 176.468 174.600 0.007 0.000 1.032 11 S CA 3.429 61.635 58.200 0.011 0.000 1.005 11 S CB 0.080 63.288 63.200 0.013 0.000 0.867 11 S HN 0.101 8.316 8.310 0.018 0.105 0.449 12 Q N 1.117 120.921 119.800 0.007 0.000 2.061 12 Q HA -0.399 3.941 4.340 -0.000 0.000 0.204 12 Q C 2.117 178.118 176.000 0.000 0.000 0.984 12 Q CA 3.328 59.132 55.803 0.001 0.000 0.846 12 Q CB -0.009 28.728 28.738 -0.002 0.000 0.902 12 Q HN 0.218 8.380 8.270 0.010 0.114 0.421 13 N N -2.186 116.516 118.700 0.002 0.000 2.289 13 N HA -0.279 4.622 4.740 -0.000 -0.161 0.184 13 N C 2.343 177.854 175.510 0.001 0.000 1.016 13 N CA 3.078 56.129 53.050 0.001 0.000 0.872 13 N CB -0.008 38.481 38.487 0.003 0.000 0.973 13 N HN -0.031 8.352 8.380 0.005 0.000 0.433 14 Q N -1.388 118.414 119.800 0.003 0.000 2.230 14 Q HA -0.203 4.138 4.340 0.002 0.000 0.202 14 Q C 1.857 177.857 176.000 0.001 0.000 0.963 14 Q CA 2.817 58.621 55.803 0.002 0.000 0.866 14 Q CB -0.480 28.260 28.738 0.004 0.000 0.931 14 Q HN -0.630 7.488 8.270 0.004 0.155 0.452 15 Q N -0.775 119.025 119.800 0.000 0.000 2.119 15 Q HA -0.288 4.052 4.340 -0.000 0.000 0.201 15 Q C 2.578 178.577 176.000 -0.002 0.000 0.972 15 Q CA 3.138 58.941 55.803 -0.001 0.000 0.847 15 Q CB -0.483 28.254 28.738 -0.002 0.000 0.903 15 Q HN -0.323 7.834 8.270 0.001 0.113 0.433 16 E N -0.540 119.658 120.200 -0.002 0.000 2.106 16 E HA -0.255 4.267 4.350 -0.003 -0.174 0.192 16 E C 2.392 178.991 176.600 -0.002 0.000 0.984 16 E CA 2.975 59.373 56.400 -0.003 0.000 0.806 16 E CB -0.688 29.010 29.700 -0.003 0.000 0.750 16 E HN -0.560 7.799 8.360 -0.002 0.000 0.458 17 K N -0.193 120.206 120.400 -0.001 0.000 2.025 17 K HA -0.325 3.994 4.320 -0.000 0.000 0.207 17 K C 2.298 178.898 176.600 -0.000 0.000 1.049 17 K CA 3.186 59.472 56.287 -0.000 0.000 0.933 17 K CB -0.101 32.400 32.500 0.001 0.000 0.714 17 K HN -0.673 7.488 8.250 -0.000 0.090 0.438 18 N N -0.893 117.807 118.700 -0.000 0.000 2.216 18 N HA -0.239 4.501 4.740 0.000 0.000 0.183 18 N C 2.176 177.686 175.510 -0.001 0.000 1.017 18 N CA 2.827 55.877 53.050 -0.000 0.000 0.861 18 N CB -0.380 38.107 38.487 0.000 0.000 0.986 18 N HN 0.210 8.480 8.380 0.000 0.110 0.428 19 E N 0.620 120.819 120.200 -0.001 0.000 2.072 19 E HA -0.372 3.977 4.350 -0.001 0.000 0.191 19 E C 1.924 178.523 176.600 -0.002 0.000 0.985 19 E CA 3.431 59.830 56.400 -0.002 0.000 0.801 19 E CB -0.190 29.509 29.700 -0.002 0.000 0.750 19 E HN 0.346 8.599 8.360 -0.001 0.107 0.452 20 Q N -0.921 118.878 119.800 -0.002 0.000 2.172 20 Q HA -0.226 4.113 4.340 -0.002 0.000 0.200 20 Q C 2.568 178.567 176.000 -0.001 0.000 0.964 20 Q CA 2.666 58.468 55.803 -0.001 0.000 0.855 20 Q CB -0.311 28.426 28.738 -0.002 0.000 0.918 20 Q HN -0.356 7.913 8.270 -0.002 0.000 0.444 21 E N 0.893 121.093 120.200 -0.001 0.000 2.051 21 E HA -0.258 4.091 4.350 -0.000 0.000 0.192 21 E C 2.371 178.971 176.600 -0.000 0.000 0.991 21 E CA 2.934 59.334 56.400 -0.000 0.000 0.799 21 E CB -0.138 29.562 29.700 -0.000 0.000 0.748 21 E HN -0.115 8.244 8.360 -0.001 0.000 0.449 22 L N 0.107 121.330 121.223 -0.001 0.000 2.141 22 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 22 L C 1.527 178.396 176.870 -0.001 0.000 1.094 22 L CA 2.329 57.169 54.840 -0.001 0.000 0.763 22 L CB -0.186 41.872 42.059 -0.001 0.000 0.908 22 L HN 0.031 8.155 8.230 -0.001 0.106 0.437 23 L N -2.761 118.461 121.223 -0.001 0.000 2.156 23 L HA -0.285 4.054 4.340 -0.001 0.000 0.208 23 L C 2.346 179.215 176.870 -0.001 0.000 1.095 23 L CA 2.789 57.628 54.840 -0.001 0.000 0.770 23 L CB -0.248 41.810 42.059 -0.002 0.000 0.914 23 L HN -0.024 8.128 8.230 -0.001 0.077 0.439 24 E N -0.456 119.743 120.200 -0.001 0.000 2.046 24 E HA -0.184 4.165 4.350 -0.001 0.000 0.190 24 E C 1.986 178.586 176.600 -0.001 0.000 0.982 24 E CA 2.554 58.954 56.400 -0.001 0.000 0.800 24 E CB 0.552 30.252 29.700 -0.001 0.000 0.756 24 E HN -0.359 8.001 8.360 -0.001 0.000 0.449 25 L N -0.611 120.611 121.223 -0.001 0.000 2.990 25 L HA 0.317 4.775 4.340 -0.000 -0.118 0.231 25 L C -0.215 176.655 176.870 -0.000 0.000 1.341 25 L CA -1.222 53.618 54.840 -0.000 0.000 1.208 25 L CB -1.439 40.619 42.059 -0.000 0.000 1.571 25 L HN 0.182 8.302 8.230 -0.001 0.110 0.453 26 D N 0.285 120.685 120.400 -0.001 0.000 2.347 26 D HA -0.050 4.657 4.640 -0.001 -0.068 0.213 26 D C 0.785 177.085 176.300 -0.001 0.000 0.985 26 D CA 1.113 55.112 54.000 -0.001 0.000 0.879 26 D CB -0.027 40.773 40.800 -0.001 0.000 0.919 26 D HN -0.527 7.764 8.370 -0.001 0.078 0.526 27 G N -0.542 108.258 108.800 -0.000 0.000 3.519 27 G HA2 0.059 4.019 3.960 -0.000 0.000 0.269 27 G HA3 0.059 4.019 3.960 -0.000 0.000 0.269 27 G C -1.331 173.569 174.900 -0.000 0.000 1.028 27 G CA -0.234 44.866 45.100 -0.000 0.000 0.809 27 G HN 0.327 8.560 8.290 -0.000 0.057 0.521 28 D N 0.219 120.619 120.400 -0.000 0.000 2.859 28 D HA 0.035 4.675 4.640 0.000 0.000 0.223 28 D C -0.802 175.498 176.300 0.000 0.000 1.218 28 D CA -0.488 53.512 54.000 -0.000 0.000 0.850 28 D CB 2.400 43.200 40.800 -0.000 0.000 1.656 28 D HN -0.730 7.640 8.370 -0.000 0.000 0.484 29 G N -0.221 108.579 108.800 0.000 0.000 2.479 29 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 29 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 29 G C -2.707 172.193 174.900 0.000 0.000 1.295 29 G CA -0.792 44.308 45.100 0.000 0.000 0.922 29 G HN -0.050 8.240 8.290 0.000 0.000 0.582 30 P HA 0.215 4.635 4.420 0.000 0.000 0.275 30 P C 0.481 177.782 177.300 0.000 0.000 1.228 30 P CA -0.683 62.418 63.100 0.000 0.000 0.786 30 P CB 0.967 32.668 31.700 0.001 0.000 0.927 31 Q N 2.699 122.499 119.800 0.000 0.000 2.181 31 Q HA -0.380 3.960 4.340 0.000 0.000 0.205 31 Q C 2.450 178.450 176.000 0.000 0.000 0.980 31 Q CA 3.279 59.082 55.803 0.000 0.000 0.862 31 Q CB -0.729 28.009 28.738 0.000 0.000 0.905 31 Q HN 0.572 8.842 8.270 0.000 0.000 0.429 32 L N -0.442 120.781 121.223 0.001 0.000 2.051 32 L HA -0.386 3.954 4.340 0.001 0.000 0.214 32 L C 1.238 178.108 176.870 0.001 0.000 1.076 32 L CA 2.737 57.577 54.840 0.001 0.000 0.758 32 L CB -0.432 41.628 42.059 0.001 0.000 0.890 32 L HN 0.070 8.267 8.230 0.001 0.033 0.433 33 L N -2.610 118.613 121.223 0.001 0.000 2.083 33 L HA -0.271 4.070 4.340 0.001 0.000 0.209 33 L C 1.763 178.634 176.870 0.001 0.000 1.083 33 L CA 2.920 57.760 54.840 0.001 0.000 0.752 33 L CB -1.290 40.770 42.059 0.001 0.000 0.899 33 L HN 0.009 8.100 8.230 0.001 0.140 0.433 34 S N -2.380 113.320 115.700 0.000 0.000 2.515 34 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 34 S C 1.869 176.469 174.600 0.000 0.000 0.987 34 S CA 2.835 61.035 58.200 -0.000 0.000 0.936 34 S CB -0.356 62.844 63.200 -0.000 0.000 0.766 34 S HN -0.408 7.883 8.310 0.000 0.020 0.528 35 G N 1.108 109.909 108.800 0.000 0.000 2.576 35 G HA2 0.118 4.079 3.960 0.000 0.000 0.210 35 G HA3 0.118 4.079 3.960 0.001 0.000 0.210 35 G C 0.892 175.793 174.900 0.001 0.000 1.143 35 G CA 0.459 45.559 45.100 0.001 0.000 0.819 35 G HN -0.472 7.637 8.290 0.001 0.181 0.534 36 I N 4.071 124.642 120.570 0.001 0.000 2.118 36 I HA -0.417 3.754 4.170 0.002 0.000 0.241 36 I C 1.735 177.852 176.117 0.001 0.000 1.070 36 I CA 2.873 64.174 61.300 0.001 0.000 1.327 36 I CB -0.769 37.232 38.000 0.002 0.000 1.034 36 I HN 0.098 8.309 8.210 0.001 0.000 0.405 37 V N -1.513 118.402 119.914 0.001 0.000 2.380 37 V HA -0.356 3.986 4.120 0.001 -0.222 0.251 37 V C 2.601 178.695 176.094 0.000 0.000 1.063 37 V CA 4.074 66.375 62.300 0.000 0.000 1.055 37 V CB -1.037 30.786 31.823 -0.000 0.000 0.657 37 V HN -0.345 7.845 8.190 0.001 0.000 0.455 38 Q N -2.195 117.605 119.800 -0.000 0.000 2.123 38 Q HA -0.186 4.154 4.340 -0.001 0.000 0.196 38 Q C 2.042 178.042 176.000 0.000 0.000 0.958 38 Q CA 2.904 58.707 55.803 -0.001 0.000 0.841 38 Q CB -0.155 28.583 28.738 -0.001 0.000 0.915 38 Q HN -0.688 7.555 8.270 0.000 0.027 0.455 39 Q N 0.349 120.150 119.800 0.001 0.000 2.123 39 Q HA -0.262 4.079 4.340 0.002 0.000 0.199 39 Q C 2.272 178.274 176.000 0.003 0.000 0.966 39 Q CA 3.267 59.071 55.803 0.002 0.000 0.845 39 Q CB 0.174 28.914 28.738 0.002 0.000 0.907 39 Q HN -0.045 8.150 8.270 0.001 0.076 0.439 40 Q N -2.004 117.798 119.800 0.003 0.000 2.291 40 Q HA -0.297 4.046 4.340 0.005 0.000 0.205 40 Q C 2.048 178.050 176.000 0.003 0.000 0.970 40 Q CA 2.894 58.699 55.803 0.004 0.000 0.876 40 Q CB -0.722 28.018 28.738 0.003 0.000 0.935 40 Q HN 0.605 8.769 8.270 0.002 0.107 0.455 41 N N 0.463 119.164 118.700 0.002 0.000 2.216 41 N HA -0.261 4.559 4.740 0.001 -0.080 0.183 41 N C 1.789 177.299 175.510 0.001 0.000 1.017 41 N CA 2.726 55.776 53.050 0.000 0.000 0.861 41 N CB -0.016 38.470 38.487 -0.002 0.000 0.986 41 N HN -0.460 7.801 8.380 0.001 0.119 0.428 42 N N 0.746 119.446 118.700 0.001 0.000 2.309 42 N HA -0.227 4.513 4.740 0.001 0.000 0.182 42 N C 2.366 177.879 175.510 0.005 0.000 1.018 42 N CA 2.840 55.891 53.050 0.002 0.000 0.876 42 N CB -0.294 38.194 38.487 0.003 0.000 0.972 42 N HN -0.383 7.908 8.380 0.001 0.090 0.434 43 L N 0.869 122.096 121.223 0.006 0.000 2.027 43 L HA -0.164 4.181 4.340 0.010 0.000 0.206 43 L C 1.485 178.361 176.870 0.010 0.000 1.074 43 L CA 2.693 57.538 54.840 0.009 0.000 0.745 43 L CB -0.792 41.271 42.059 0.008 0.000 0.898 43 L HN -0.108 8.022 8.230 0.005 0.103 0.433 44 L N -0.678 120.550 121.223 0.009 0.000 2.012 44 L HA -0.522 3.826 4.340 0.013 0.000 0.210 44 L C 1.712 178.587 176.870 0.009 0.000 1.073 44 L CA 3.542 58.388 54.840 0.009 0.000 0.748 44 L CB -0.358 41.705 42.059 0.006 0.000 0.891 44 L HN 0.171 8.296 8.230 0.007 0.108 0.431 45 R N -1.151 119.351 120.500 0.004 0.000 2.105 45 R HA -0.419 3.918 4.340 -0.004 0.000 0.239 45 R C 1.968 178.274 176.300 0.009 0.000 1.135 45 R CA 3.596 59.697 56.100 0.001 0.000 0.967 45 R CB -0.247 30.052 30.300 -0.003 0.000 0.861 45 R HN 0.512 8.671 8.270 0.003 0.112 0.442 46 A N -0.182 122.646 122.820 0.013 0.000 1.898 46 A HA -0.207 4.125 4.320 0.021 0.000 0.216 46 A C 2.220 179.820 177.584 0.026 0.000 1.181 46 A CA 2.864 54.912 52.037 0.019 0.000 0.620 46 A CB -0.793 18.217 19.000 0.016 0.000 0.819 46 A HN -0.328 7.744 8.150 0.011 0.085 0.442 47 I N -0.385 120.200 120.570 0.026 0.000 2.163 47 I HA -0.567 3.624 4.170 0.034 0.000 0.243 47 I C 1.993 178.136 176.117 0.044 0.000 1.085 47 I CA 4.084 65.404 61.300 0.033 0.000 1.347 47 I CB -0.167 37.850 38.000 0.029 0.000 1.044 47 I HN 0.402 8.625 8.210 0.020 0.000 0.408 48 E N 0.217 120.438 120.200 0.035 0.000 2.077 48 E HA -0.443 3.937 4.350 0.049 0.000 0.193 48 E C 1.799 178.431 176.600 0.053 0.000 0.989 48 E CA 2.857 59.278 56.400 0.034 0.000 0.800 48 E CB -0.628 29.073 29.700 0.002 0.000 0.746 48 E HN 0.289 8.556 8.360 0.025 0.108 0.452 49 A N -0.487 122.362 122.820 0.048 0.000 1.902 49 A HA -0.375 4.004 4.320 0.098 0.000 0.217 49 A C 2.335 179.976 177.584 0.096 0.000 1.181 49 A CA 3.300 55.382 52.037 0.076 0.000 0.623 49 A CB -0.627 18.402 19.000 0.049 0.000 0.818 49 A HN 0.154 8.213 8.150 0.031 0.109 0.443 50 Q N -1.551 118.290 119.800 0.067 0.000 2.084 50 Q HA -0.424 3.948 4.340 0.054 0.000 0.202 50 Q C 2.440 178.483 176.000 0.072 0.000 0.978 50 Q CA 3.059 58.897 55.803 0.059 0.000 0.844 50 Q CB -0.047 28.717 28.738 0.044 0.000 0.898 50 Q HN 0.298 8.491 8.270 0.054 0.109 0.426 51 Q N 0.138 119.991 119.800 0.088 0.000 2.096 51 Q HA -0.356 4.042 4.340 0.096 0.000 0.204 51 Q C 2.377 178.459 176.000 0.136 0.000 0.982 51 Q CA 2.792 58.662 55.803 0.111 0.000 0.850 51 Q CB -0.601 28.216 28.738 0.131 0.000 0.901 51 Q HN 0.309 8.518 8.270 0.080 0.110 0.422 52 H N 0.486 119.572 119.070 0.026 0.000 2.423 52 H HA -0.157 4.580 4.556 0.006 -0.177 0.297 52 H C 2.343 177.689 175.328 0.029 0.000 1.075 52 H CA 3.015 59.069 56.048 0.010 0.000 1.342 52 H CB 0.039 29.792 29.762 -0.015 0.000 1.395 52 H HN -0.024 8.377 8.280 0.202 0.000 0.530 53 L N -0.608 120.611 121.223 -0.006 0.000 2.156 53 L HA -0.199 4.083 4.340 -0.097 0.000 0.208 53 L C 2.007 178.875 176.870 -0.004 0.000 1.095 53 L CA 2.741 57.560 54.840 -0.034 0.000 0.770 53 L CB -0.836 41.232 42.059 0.015 0.000 0.914 53 L HN -0.195 7.992 8.230 0.079 0.090 0.439 54 L N -0.234 121.005 121.223 0.027 0.000 2.083 54 L HA -0.245 4.117 4.340 0.036 0.000 0.209 54 L C 3.016 179.917 176.870 0.052 0.000 1.083 54 L CA 2.746 57.611 54.840 0.042 0.000 0.752 54 L CB -1.444 40.647 42.059 0.054 0.000 0.899 54 L HN 0.489 8.569 8.230 0.042 0.175 0.433 55 Q N -1.615 118.212 119.800 0.045 0.000 2.084 55 Q HA -0.373 4.023 4.340 0.094 0.000 0.202 55 Q C 2.786 178.829 176.000 0.072 0.000 0.978 55 Q CA 3.343 59.179 55.803 0.055 0.000 0.844 55 Q CB -0.122 28.637 28.738 0.035 0.000 0.898 55 Q HN 0.044 8.338 8.270 0.040 0.000 0.426 56 L N -0.772 120.448 121.223 -0.005 0.000 2.056 56 L HA -0.272 4.209 4.340 0.236 0.000 0.207 56 L C 1.693 178.695 176.870 0.221 0.000 1.078 56 L CA 3.333 58.246 54.840 0.121 0.000 0.749 56 L CB -0.050 41.990 42.059 -0.031 0.000 0.901 56 L HN -0.216 7.874 8.230 -0.110 0.074 0.433 57 T N -0.711 113.904 114.554 0.101 0.000 2.812 57 T HA -0.364 4.014 4.350 0.047 0.000 0.264 57 T C 2.015 176.747 174.700 0.054 0.000 1.042 57 T CA 4.452 66.588 62.100 0.061 0.000 1.140 57 T CB -0.507 68.379 68.868 0.032 0.000 0.870 57 T HN 0.179 8.455 8.240 0.060 0.000 0.445 58 V N 1.655 121.618 119.914 0.080 0.000 2.667 58 V HA -0.350 3.790 4.120 0.032 0.000 0.252 58 V C 1.226 177.383 176.094 0.105 0.000 1.065 58 V CA 3.171 65.513 62.300 0.070 0.000 1.083 58 V CB -0.210 31.654 31.823 0.070 0.000 0.692 58 V HN -0.460 7.781 8.190 0.086 0.000 0.468 59 W N 0.391 121.681 121.300 -0.016 0.000 2.378 59 W HA -0.241 4.415 4.660 -0.007 0.000 0.313 59 W C 1.579 178.089 176.519 -0.015 0.000 1.197 59 W CA 3.963 61.299 57.345 -0.015 0.000 1.304 59 W CB -0.200 29.247 29.460 -0.022 0.000 1.148 59 W HN 0.078 8.441 8.180 0.305 0.000 0.494 60 G N -0.474 108.137 108.800 -0.315 0.000 2.624 60 G HA2 -0.585 2.866 3.960 -0.848 0.000 0.221 60 G HA3 -0.585 3.239 3.960 -0.227 0.000 0.221 60 G C 1.269 175.967 174.900 -0.337 0.000 1.169 60 G CA 2.378 47.200 45.100 -0.464 0.000 0.771 60 G HN 0.273 8.518 8.290 0.112 0.112 0.598 61 I N 1.083 121.548 120.570 -0.176 0.000 2.264 61 I HA -0.541 3.557 4.170 -0.120 0.000 0.248 61 I C 2.092 178.128 176.117 -0.136 0.000 1.111 61 I CA 3.743 64.970 61.300 -0.122 0.000 1.382 61 I CB -0.131 37.833 38.000 -0.060 0.000 1.060 61 I HN 0.373 8.517 8.210 -0.111 0.000 0.418 62 K N -0.579 119.729 120.400 -0.153 0.000 2.103 62 K HA -0.316 3.955 4.320 -0.082 0.000 0.204 62 K C 2.679 179.167 176.600 -0.185 0.000 1.052 62 K CA 3.343 59.554 56.287 -0.127 0.000 0.945 62 K CB -0.402 32.057 32.500 -0.069 0.000 0.722 62 K HN -0.485 7.539 8.250 -0.168 0.126 0.443 63 Q N -0.812 118.782 119.800 -0.344 0.000 2.119 63 Q HA -0.239 3.956 4.340 -0.243 0.000 0.201 63 Q C 2.898 178.757 176.000 -0.235 0.000 0.972 63 Q CA 2.675 58.268 55.803 -0.351 0.000 0.847 63 Q CB -0.137 28.207 28.738 -0.656 0.000 0.903 63 Q HN -0.275 7.704 8.270 -0.486 0.000 0.433 64 L N -0.550 120.539 121.223 -0.223 0.000 2.056 64 L HA -0.320 3.940 4.340 -0.133 0.000 0.207 64 L C 1.941 178.749 176.870 -0.103 0.000 1.078 64 L CA 3.277 58.030 54.840 -0.145 0.000 0.749 64 L CB -0.232 41.748 42.059 -0.131 0.000 0.901 64 L HN 0.517 8.582 8.230 -0.275 0.000 0.433 65 Q N -0.354 119.388 119.800 -0.097 0.000 2.124 65 Q HA -0.414 3.892 4.340 -0.056 0.000 0.202 65 Q C 2.168 178.134 176.000 -0.057 0.000 0.977 65 Q CA 3.399 59.163 55.803 -0.066 0.000 0.850 65 Q CB -0.095 28.608 28.738 -0.058 0.000 0.901 65 Q HN 0.215 8.303 8.270 -0.117 0.112 0.429 66 A N -2.224 120.557 122.820 -0.066 0.000 1.972 66 A HA -0.190 4.108 4.320 -0.036 0.000 0.219 66 A C 1.248 178.805 177.584 -0.044 0.000 1.169 66 A CA 2.665 54.672 52.037 -0.049 0.000 0.635 66 A CB -0.609 18.359 19.000 -0.053 0.000 0.810 66 A HN 0.102 8.199 8.150 -0.087 0.000 0.446 67 R N -2.739 117.728 120.500 -0.055 0.000 2.112 67 R HA -0.084 4.234 4.340 -0.037 0.000 0.216 67 R C 2.447 178.724 176.300 -0.038 0.000 1.080 67 R CA 2.011 58.084 56.100 -0.045 0.000 0.996 67 R CB 0.261 30.527 30.300 -0.055 0.000 0.902 67 R HN -0.777 7.315 8.270 -0.071 0.136 0.449 68 I N 1.635 122.180 120.570 -0.042 0.000 2.226 68 I HA -0.387 3.764 4.170 -0.031 0.000 0.245 68 I C 0.791 176.892 176.117 -0.027 0.000 1.100 68 I CA 3.542 64.821 61.300 -0.034 0.000 1.374 68 I CB 0.526 38.504 38.000 -0.037 0.000 1.057 68 I HN 0.247 8.426 8.210 -0.051 0.000 0.413 69 L N -0.665 120.542 121.223 -0.027 0.000 2.376 69 L HA -0.063 4.414 4.340 -0.018 -0.148 0.219 69 L C 0.631 177.491 176.870 -0.017 0.000 1.133 69 L CA 1.869 56.697 54.840 -0.021 0.000 0.816 69 L CB -0.172 41.874 42.059 -0.021 0.000 0.933 69 L HN 0.044 8.255 8.230 -0.032 0.000 0.449 70 A N -2.767 120.042 122.820 -0.019 0.000 2.208 70 A HA -0.086 4.226 4.320 -0.013 0.000 0.209 70 A C 0.187 177.763 177.584 -0.014 0.000 1.161 70 A CA 2.043 54.071 52.037 -0.015 0.000 0.782 70 A CB 0.238 19.228 19.000 -0.016 0.000 0.816 70 A HN -0.358 7.610 8.150 -0.023 0.168 0.477 71 V N -2.675 117.230 119.914 -0.015 0.000 3.305 71 V HA 0.033 4.147 4.120 -0.011 0.000 0.247 71 V C 0.744 176.830 176.094 -0.012 0.000 1.426 71 V CA 0.682 62.974 62.300 -0.013 0.000 1.162 71 V CB 1.599 33.413 31.823 -0.015 0.000 0.961 71 V HN -0.352 7.657 8.190 -0.017 0.170 0.449 72 E N 0.000 120.192 120.200 -0.014 0.000 2.725 72 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 72 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 72 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 72 E HN 0.000 8.351 8.360 -0.016 0.000 0.440