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 1kjs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLQKKIEEIA AKYKHSVVKK ccYDGACVNN DETcEQRAAR ISLGPRcIKA DATA SEQUENCE FTEccVVASQ LRANISHKDM QLGR 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 4.474 4.480 -0.010 0.000 0.000 1 M C 0.000 176.295 176.300 -0.009 0.000 0.000 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.000 1 M CB 0.000 32.593 32.600 -0.012 0.000 0.000 2 L N 0.564 121.785 121.223 -0.003 0.000 2.622 2 L HA -0.047 4.401 4.340 0.004 -0.105 0.233 2 L C -0.996 175.879 176.870 0.008 0.000 1.156 2 L CA 1.287 56.131 54.840 0.006 0.000 0.866 2 L CB -0.187 41.882 42.059 0.017 0.000 0.980 2 L HN 0.133 8.361 8.230 -0.002 0.000 0.448 3 Q N -8.608 111.188 119.800 -0.007 0.000 4.058 3 Q HA -0.007 4.312 4.340 -0.035 0.000 0.129 3 Q C -1.720 174.254 176.000 -0.043 0.000 0.725 3 Q CA -0.218 55.566 55.803 -0.031 0.000 0.885 3 Q CB -1.413 27.302 28.738 -0.038 0.000 1.536 3 Q HN -0.443 7.704 8.270 -0.009 0.118 0.420 4 K N 1.349 121.728 120.400 -0.035 0.000 2.172 4 K HA -0.077 4.221 4.320 -0.037 0.000 0.203 4 K C 0.569 177.140 176.600 -0.048 0.000 1.040 4 K CA 1.828 58.093 56.287 -0.037 0.000 0.974 4 K CB 0.749 33.234 32.500 -0.025 0.000 0.857 4 K HN 0.244 8.477 8.250 -0.027 0.000 0.464 5 K N -2.077 118.297 120.400 -0.043 0.000 2.366 5 K HA -0.115 4.534 4.320 -0.054 -0.362 0.198 5 K C 1.614 178.175 176.600 -0.065 0.000 1.044 5 K CA 2.742 58.999 56.287 -0.050 0.000 0.973 5 K CB -0.823 31.656 32.500 -0.035 0.000 0.767 5 K HN 0.220 8.450 8.250 -0.034 0.000 0.475 6 I N -4.074 116.455 120.570 -0.069 0.000 3.081 6 I HA 0.035 4.163 4.170 -0.069 0.000 0.274 6 I C 1.207 177.240 176.117 -0.140 0.000 1.178 6 I CA 1.476 62.724 61.300 -0.086 0.000 1.460 6 I CB -0.404 37.554 38.000 -0.071 0.000 1.137 6 I HN -0.165 7.957 8.210 -0.062 0.050 0.443 7 E N 0.427 120.539 120.200 -0.147 0.000 2.285 7 E HA -0.269 3.921 4.350 -0.266 0.000 0.194 7 E C 1.533 178.058 176.600 -0.126 0.000 0.997 7 E CA 2.941 59.237 56.400 -0.173 0.000 0.845 7 E CB -1.122 28.504 29.700 -0.122 0.000 0.782 7 E HN -0.098 8.096 8.360 -0.112 0.099 0.491 8 E N -0.425 119.707 120.200 -0.113 0.000 2.051 8 E HA -0.222 4.071 4.350 -0.095 0.000 0.189 8 E C 1.923 178.415 176.600 -0.179 0.000 0.979 8 E CA 2.400 58.732 56.400 -0.114 0.000 0.803 8 E CB -0.175 29.471 29.700 -0.090 0.000 0.761 8 E HN -0.415 7.849 8.360 -0.104 0.033 0.451 9 I N -0.825 119.618 120.570 -0.211 0.000 2.546 9 I HA -0.271 3.662 4.170 -0.395 0.000 0.255 9 I C 0.023 175.751 176.117 -0.649 0.000 1.163 9 I CA 0.169 61.242 61.300 -0.378 0.000 1.457 9 I CB -0.596 37.252 38.000 -0.254 0.000 1.092 9 I HN -0.803 7.312 8.210 -0.159 0.000 0.434 10 A N -2.171 120.482 122.820 -0.279 0.000 1.854 10 A HA -0.278 4.271 4.320 0.383 0.000 0.214 10 A C 1.975 179.563 177.584 0.007 0.000 1.192 10 A CA 2.432 54.471 52.037 0.002 0.000 0.611 10 A CB 0.003 18.983 19.000 -0.032 0.000 0.832 10 A HN -0.438 7.572 8.150 -0.192 0.024 0.442 11 A N -2.345 120.434 122.820 -0.068 0.000 1.972 11 A HA -0.201 4.150 4.320 0.051 0.000 0.219 11 A C 1.552 179.102 177.584 -0.057 0.000 1.169 11 A CA 2.056 54.082 52.037 -0.018 0.000 0.635 11 A CB -0.094 18.888 19.000 -0.029 0.000 0.810 11 A HN -0.298 7.681 8.150 -0.107 0.107 0.446 12 K N -2.206 118.081 120.400 -0.188 0.000 3.100 12 K HA -0.021 4.247 4.320 -0.086 0.000 0.256 12 K C -1.269 175.195 176.600 -0.226 0.000 1.146 12 K CA -0.574 55.603 56.287 -0.183 0.000 1.233 12 K CB -2.095 30.282 32.500 -0.205 0.000 1.226 12 K HN -0.426 7.563 8.250 -0.263 0.103 0.442 13 Y N 0.079 120.393 120.300 0.023 0.000 2.387 13 Y HA -0.017 4.555 4.550 0.037 0.000 0.336 13 Y C 1.209 177.143 175.900 0.057 0.000 1.067 13 Y CA -1.595 56.531 58.100 0.044 0.000 1.114 13 Y CB 3.247 41.743 38.460 0.059 0.000 1.208 13 Y HN -0.538 7.676 8.280 0.071 0.108 0.458 14 K N 4.635 125.217 120.400 0.302 0.000 3.165 14 K HA 0.038 4.425 4.320 0.111 0.000 0.270 14 K C -0.905 175.814 176.600 0.198 0.000 1.111 14 K CA 0.623 57.021 56.287 0.185 0.000 1.216 14 K CB -1.804 30.799 32.500 0.172 0.000 1.229 14 K HN 0.491 8.965 8.250 0.373 0.000 0.435 15 H N -0.510 118.623 119.070 0.105 0.000 3.273 15 H HA -0.008 4.576 4.556 0.047 0.000 0.312 15 H C -0.629 174.740 175.328 0.068 0.000 1.301 15 H CA 0.361 56.443 56.048 0.057 0.000 1.578 15 H CB 1.993 31.764 29.762 0.014 0.000 2.161 15 H HN -0.525 7.793 8.280 0.256 0.115 0.399 16 S N 5.305 121.063 115.700 0.097 0.000 2.399 16 S HA -0.458 4.083 4.470 0.118 0.000 0.235 16 S C 1.433 176.115 174.600 0.136 0.000 1.063 16 S CA 3.948 62.213 58.200 0.108 0.000 1.070 16 S CB 0.065 63.301 63.200 0.061 0.000 0.904 16 S HN 0.302 8.604 8.310 -0.012 0.000 0.456 17 V N 1.373 121.376 119.914 0.148 0.000 2.343 17 V HA -0.298 3.877 4.120 0.092 0.000 0.247 17 V C 1.218 177.356 176.094 0.073 0.000 1.051 17 V CA 2.919 65.283 62.300 0.106 0.000 1.036 17 V CB -0.658 31.224 31.823 0.098 0.000 0.654 17 V HN -0.265 8.031 8.190 0.188 0.007 0.451 18 V N -1.019 118.917 119.914 0.036 0.000 2.660 18 V HA -0.507 3.500 4.120 -0.188 0.000 0.257 18 V C 1.772 177.846 176.094 -0.033 0.000 1.088 18 V CA 2.914 65.117 62.300 -0.162 0.000 1.106 18 V CB -1.482 30.081 31.823 -0.434 0.000 0.686 18 V HN -0.177 7.991 8.190 0.111 0.089 0.481 19 K N -0.021 120.474 120.400 0.158 0.000 2.002 19 K HA -0.389 4.135 4.320 0.341 0.000 0.209 19 K C 2.005 178.798 176.600 0.321 0.000 1.048 19 K CA 3.946 60.396 56.287 0.271 0.000 0.930 19 K CB -0.352 32.306 32.500 0.263 0.000 0.714 19 K HN -0.235 7.931 8.250 0.155 0.177 0.438 20 K N -0.642 119.922 120.400 0.273 0.000 2.026 20 K HA -0.297 4.279 4.320 0.426 0.000 0.208 20 K C 1.971 178.708 176.600 0.229 0.000 1.048 20 K CA 3.132 59.582 56.287 0.272 0.000 0.929 20 K CB -0.595 31.969 32.500 0.108 0.000 0.713 20 K HN -0.558 7.809 8.250 0.195 0.000 0.439 21 c N -1.026 117.657 118.600 0.138 0.000 2.398 21 c HA -0.305 4.343 4.570 0.131 0.000 0.276 21 c C 2.419 176.636 174.090 0.211 0.000 1.222 21 c CA 3.737 60.151 56.329 0.141 0.000 1.746 21 c CB -2.410 40.142 42.510 0.069 0.000 2.039 21 c HN -0.481 7.809 8.230 0.099 0.000 0.470 22 c N 0.492 119.192 118.600 0.167 0.000 2.432 22 c HA -0.209 4.479 4.570 0.198 0.000 0.280 22 c C 1.788 175.967 174.090 0.149 0.000 1.353 22 c CA 2.548 58.990 56.329 0.188 0.000 1.766 22 c CB -2.705 39.988 42.510 0.305 0.000 1.924 22 c HN 0.001 8.301 8.230 0.117 0.000 0.509 23 Y N 1.270 121.642 120.300 0.120 0.000 2.070 23 Y HA -0.522 4.078 4.550 0.084 0.000 0.280 23 Y C 2.140 178.084 175.900 0.074 0.000 1.148 23 Y CA 4.350 62.501 58.100 0.084 0.000 1.125 23 Y CB -0.364 38.132 38.460 0.060 0.000 0.975 23 Y HN -0.089 8.217 8.280 0.305 0.157 0.492 24 D N -1.896 118.661 120.400 0.262 0.000 2.097 24 D HA -0.410 4.309 4.640 0.133 0.000 0.195 24 D C 2.392 178.791 176.300 0.165 0.000 0.989 24 D CA 3.378 57.465 54.000 0.145 0.000 0.827 24 D CB -0.582 40.238 40.800 0.033 0.000 0.966 24 D HN -0.241 8.287 8.370 0.265 0.000 0.456 25 G N -0.802 108.148 108.800 0.250 0.000 2.599 25 G HA2 -0.370 3.864 3.960 0.458 0.000 0.219 25 G HA3 -0.370 3.842 3.960 0.293 -0.076 0.219 25 G C 1.658 176.660 174.900 0.170 0.000 1.193 25 G CA 2.089 47.372 45.100 0.305 0.000 0.778 25 G HN -0.158 8.296 8.290 0.274 0.000 0.589 26 A N 0.802 123.695 122.820 0.121 0.000 1.933 26 A HA -0.156 4.317 4.320 0.064 -0.115 0.218 26 A C 0.017 177.652 177.584 0.085 0.000 1.175 26 A CA 2.076 54.158 52.037 0.075 0.000 0.628 26 A CB -0.229 18.788 19.000 0.030 0.000 0.814 26 A HN -0.154 8.069 8.150 0.122 0.000 0.444 27 C N -4.022 115.343 119.300 0.108 0.000 2.524 27 C HA 0.055 4.560 4.460 0.076 0.000 0.301 27 C C -0.479 174.554 174.990 0.072 0.000 1.296 27 C CA -0.074 58.998 59.018 0.090 0.000 1.683 27 C CB -0.097 27.707 27.740 0.106 0.000 1.764 27 C HN -0.436 7.775 8.230 0.134 0.100 0.597 28 V N 1.936 121.903 119.914 0.087 0.000 3.014 28 V HA -0.496 3.671 4.120 0.079 0.000 0.277 28 V C -0.319 175.805 176.094 0.049 0.000 1.455 28 V CA 1.747 64.096 62.300 0.082 0.000 1.467 28 V CB 1.144 33.031 31.823 0.107 0.000 0.913 28 V HN -0.542 7.480 8.190 0.105 0.231 0.529 29 N N 3.849 122.568 118.700 0.031 0.000 2.021 29 N HA -0.341 4.406 4.740 0.013 0.000 0.198 29 N C 0.267 175.793 175.510 0.026 0.000 1.041 29 N CA 3.379 56.440 53.050 0.019 0.000 0.862 29 N CB 0.467 38.959 38.487 0.009 0.000 1.048 29 N HN 0.652 9.048 8.380 0.026 0.000 0.427 30 N N -6.489 112.231 118.700 0.033 0.000 2.529 30 N HA -0.054 4.704 4.740 0.031 0.000 0.328 30 N C -1.437 174.094 175.510 0.035 0.000 0.606 30 N CA 0.505 53.573 53.050 0.031 0.000 1.182 30 N CB 1.096 39.597 38.487 0.023 0.000 1.946 30 N HN -0.074 8.329 8.380 0.039 0.000 1.584 31 D N -1.383 119.038 120.400 0.035 0.000 2.595 31 D HA 0.228 4.888 4.640 0.034 0.000 0.268 31 D C 0.223 176.553 176.300 0.049 0.000 1.181 31 D CA -1.801 52.221 54.000 0.036 0.000 1.085 31 D CB 1.746 42.563 40.800 0.029 0.000 1.186 31 D HN -0.196 8.194 8.370 0.033 0.000 0.621 32 E N -1.667 118.559 120.200 0.044 0.000 2.054 32 E HA -0.375 4.005 4.350 0.051 0.000 0.225 32 E C 0.441 177.090 176.600 0.082 0.000 1.048 32 E CA 2.747 59.179 56.400 0.053 0.000 0.899 32 E CB -0.054 29.669 29.700 0.038 0.000 0.801 32 E HN 0.036 8.417 8.360 0.035 0.000 0.495 33 T N -1.079 113.518 114.554 0.073 0.000 2.611 33 T HA -0.207 4.213 4.350 0.116 0.000 0.232 33 T C 0.833 175.593 174.700 0.100 0.000 1.110 33 T CA 1.074 63.227 62.100 0.089 0.000 1.902 33 T CB -1.003 67.897 68.868 0.054 0.000 1.097 33 T HN -0.041 8.231 8.240 0.054 0.000 0.498 34 c N 8.331 127.040 118.600 0.181 0.000 4.166 34 c HA -0.075 4.548 4.570 0.089 0.000 0.291 34 c C 1.538 175.615 174.090 -0.022 0.000 1.326 34 c CA 1.308 57.725 56.329 0.147 0.000 1.755 34 c CB -0.487 42.219 42.510 0.327 0.000 2.155 34 c HN 0.068 8.459 8.230 0.268 -0.000 0.516 35 E N 0.975 121.020 120.200 -0.259 0.000 2.265 35 E HA -0.436 3.658 4.350 -0.427 0.000 0.196 35 E C 2.049 178.541 176.600 -0.179 0.000 0.996 35 E CA 3.613 59.701 56.400 -0.520 0.000 0.832 35 E CB -0.516 28.416 29.700 -1.280 0.000 0.756 35 E HN 0.367 8.661 8.360 -0.110 0.000 0.491 36 Q N -2.241 117.549 119.800 -0.017 0.000 2.050 36 Q HA -0.273 4.074 4.340 0.011 0.000 0.202 36 Q C 1.898 177.894 176.000 -0.008 0.000 0.980 36 Q CA 2.983 58.798 55.803 0.019 0.000 0.840 36 Q CB -0.245 28.535 28.738 0.068 0.000 0.898 36 Q HN 0.175 8.519 8.270 0.076 -0.028 0.424 37 R N -2.502 117.996 120.500 -0.004 0.000 2.105 37 R HA -0.248 4.091 4.340 -0.002 0.000 0.239 37 R C 2.133 178.413 176.300 -0.033 0.000 1.135 37 R CA 1.944 58.038 56.100 -0.010 0.000 0.967 37 R CB -0.313 29.986 30.300 -0.001 0.000 0.861 37 R HN -0.553 7.505 8.270 0.013 0.220 0.442 38 A N -2.748 120.032 122.820 -0.066 0.000 1.848 38 A HA -0.261 4.018 4.320 -0.068 0.000 0.217 38 A C 0.410 177.959 177.584 -0.058 0.000 1.220 38 A CA 2.680 54.668 52.037 -0.081 0.000 0.645 38 A CB 0.335 19.249 19.000 -0.144 0.000 0.842 38 A HN -0.313 7.661 8.150 -0.084 0.125 0.451 39 A N -5.531 117.254 122.820 -0.058 0.000 1.902 39 A HA -0.065 4.239 4.320 -0.026 0.000 0.171 39 A C -1.093 176.473 177.584 -0.031 0.000 2.094 39 A CA 0.204 52.219 52.037 -0.037 0.000 1.626 39 A CB 1.725 20.703 19.000 -0.037 0.000 1.568 39 A HN -0.152 7.954 8.150 -0.074 0.000 0.280 40 R N -1.914 118.559 120.500 -0.044 0.000 4.200 40 R HA 0.037 4.371 4.340 -0.010 0.000 0.288 40 R C -2.530 173.745 176.300 -0.041 0.000 1.035 40 R CA -0.145 55.939 56.100 -0.026 0.000 1.305 40 R CB 3.665 33.955 30.300 -0.016 0.000 1.269 40 R HN -0.382 7.955 8.270 -0.068 -0.108 0.508 41 I N 4.079 124.635 120.570 -0.023 0.000 3.051 41 I HA -0.240 4.008 4.170 -0.130 -0.156 0.290 41 I C -0.787 175.329 176.117 -0.001 0.000 1.166 41 I CA 0.725 62.011 61.300 -0.023 0.000 1.479 41 I CB -0.206 37.879 38.000 0.142 0.000 1.505 41 I HN 0.363 8.579 8.210 0.010 0.000 0.654 42 S N 7.355 123.036 115.700 -0.032 0.000 2.526 42 S HA 0.165 4.633 4.470 -0.002 0.000 0.220 42 S C -0.569 174.017 174.600 -0.024 0.000 1.159 42 S CA -0.343 57.847 58.200 -0.017 0.000 1.196 42 S CB 0.327 63.516 63.200 -0.018 0.000 1.225 42 S HN 0.002 8.276 8.310 -0.065 -0.003 0.432 43 L N -0.607 120.602 121.223 -0.023 0.000 2.817 43 L HA 0.372 4.698 4.340 -0.024 0.000 0.248 43 L C 0.023 176.887 176.870 -0.011 0.000 1.133 43 L CA 0.835 55.661 54.840 -0.024 0.000 0.935 43 L CB 1.616 43.651 42.059 -0.041 0.000 1.266 43 L HN 0.146 8.368 8.230 -0.013 0.000 0.535 44 G N -2.664 106.135 108.800 -0.002 0.000 2.353 44 G HA2 -0.106 3.842 3.960 -0.020 0.000 0.308 44 G HA3 -0.106 3.838 3.960 -0.025 0.000 0.308 44 G C -2.478 172.419 174.900 -0.005 0.000 1.418 44 G CA -0.312 44.779 45.100 -0.014 0.000 0.966 44 G HN -0.748 7.546 8.290 0.007 0.000 0.638 45 P HA 0.137 4.548 4.420 -0.014 0.000 0.214 45 P C 0.462 177.727 177.300 -0.060 0.000 1.167 45 P CA 1.404 64.481 63.100 -0.038 0.000 0.882 45 P CB 0.594 32.260 31.700 -0.058 0.000 0.777 46 R N -0.798 119.633 120.500 -0.114 0.000 2.226 46 R HA -0.288 3.962 4.340 -0.150 0.000 0.246 46 R C 1.825 178.050 176.300 -0.124 0.000 1.161 46 R CA 2.671 58.676 56.100 -0.159 0.000 0.997 46 R CB -2.323 27.831 30.300 -0.243 0.000 0.870 46 R HN 0.597 8.783 8.270 -0.140 0.000 0.465 47 c N -0.627 117.955 118.600 -0.031 0.000 2.473 47 c HA -0.200 4.425 4.570 0.092 0.000 0.279 47 c C 2.434 176.666 174.090 0.238 0.000 1.250 47 c CA 3.268 59.671 56.329 0.122 0.000 1.713 47 c CB -1.302 41.300 42.510 0.153 0.000 2.066 47 c HN 0.173 8.334 8.230 -0.034 0.048 0.474 48 I N 0.338 121.019 120.570 0.186 0.000 2.093 48 I HA -0.560 3.853 4.170 0.405 0.000 0.239 48 I C 2.162 178.052 176.117 -0.377 0.000 1.026 48 I CA 3.781 65.116 61.300 0.058 0.000 1.295 48 I CB -0.221 37.799 38.000 0.034 0.000 1.007 48 I HN -0.598 7.694 8.210 0.138 0.000 0.401 49 K N -2.421 117.841 120.400 -0.230 0.000 2.305 49 K HA -0.156 3.979 4.320 -0.309 0.000 0.199 49 K C 2.398 178.856 176.600 -0.236 0.000 1.047 49 K CA 2.476 58.615 56.287 -0.247 0.000 0.976 49 K CB -0.064 32.358 32.500 -0.130 0.000 0.765 49 K HN -0.613 7.557 8.250 -0.134 0.000 0.474 50 A N 1.029 123.719 122.820 -0.216 0.000 1.832 50 A HA -0.137 4.094 4.320 -0.149 0.000 0.214 50 A C 1.420 178.956 177.584 -0.079 0.000 1.204 50 A CA 3.012 54.925 52.037 -0.207 0.000 0.606 50 A CB -0.559 18.206 19.000 -0.392 0.000 0.849 50 A HN 0.038 7.952 8.150 -0.185 0.125 0.445 51 F N -2.096 117.828 119.950 -0.044 0.000 2.102 51 F HA -0.138 4.486 4.527 0.025 -0.082 0.298 51 F C 1.684 177.493 175.800 0.014 0.000 1.105 51 F CA 1.725 59.727 58.000 0.003 0.000 1.239 51 F CB -1.366 37.634 39.000 0.001 0.000 0.991 51 F HN 0.195 8.462 8.300 0.123 0.106 0.474 52 T N 2.732 116.272 114.554 -1.689 0.000 2.665 52 T HA -0.429 3.369 4.350 -0.921 0.000 0.268 52 T C 1.868 176.352 174.700 -0.361 0.000 1.035 52 T CA 4.696 66.131 62.100 -1.107 0.000 1.151 52 T CB -0.701 67.573 68.868 -0.989 0.000 0.862 52 T HN -0.302 6.595 8.240 -2.239 0.000 0.438 53 E N 1.827 121.869 120.200 -0.263 0.000 2.017 53 E HA -0.208 4.088 4.350 -0.089 0.000 0.193 53 E C 1.977 178.564 176.600 -0.023 0.000 0.997 53 E CA 2.823 59.168 56.400 -0.092 0.000 0.804 53 E CB -0.573 29.111 29.700 -0.026 0.000 0.757 53 E HN -0.522 7.519 8.360 -0.335 0.118 0.448 54 c N -1.343 117.273 118.600 0.026 0.000 2.410 54 c HA -0.302 4.293 4.570 0.042 0.000 0.281 54 c C 2.395 176.518 174.090 0.055 0.000 1.318 54 c CA 4.316 60.680 56.329 0.058 0.000 1.776 54 c CB -2.150 40.422 42.510 0.103 0.000 1.942 54 c HN -0.069 8.181 8.230 0.034 0.000 0.508 55 c N 0.443 119.084 118.600 0.068 0.000 2.485 55 c HA 0.002 4.758 4.570 0.099 -0.126 0.277 55 c C 1.949 176.068 174.090 0.048 0.000 1.376 55 c CA 2.664 59.050 56.329 0.096 0.000 1.759 55 c CB -1.648 40.982 42.510 0.201 0.000 1.970 55 c HN 0.351 8.479 8.230 0.042 0.127 0.509 56 V N 3.234 123.153 119.914 0.010 0.000 2.346 56 V HA -0.355 3.772 4.120 0.011 0.000 0.244 56 V C 1.869 177.966 176.094 0.005 0.000 1.037 56 V CA 3.835 66.135 62.300 0.000 0.000 1.029 56 V CB -0.520 31.288 31.823 -0.025 0.000 0.663 56 V HN -0.198 7.837 8.190 -0.013 0.147 0.454 57 V N -1.165 118.750 119.914 0.002 0.000 2.343 57 V HA -0.378 3.741 4.120 -0.002 0.000 0.247 57 V C 1.569 177.667 176.094 0.008 0.000 1.051 57 V CA 3.765 66.066 62.300 0.001 0.000 1.036 57 V CB -1.707 30.114 31.823 -0.003 0.000 0.654 57 V HN 0.195 8.495 8.190 -0.001 -0.111 0.451 58 A N -1.446 121.384 122.820 0.016 0.000 2.019 58 A HA -0.310 4.020 4.320 0.015 0.000 0.219 58 A C 2.180 179.779 177.584 0.025 0.000 1.164 58 A CA 3.083 55.133 52.037 0.022 0.000 0.644 58 A CB -1.286 17.735 19.000 0.036 0.000 0.805 58 A HN -0.110 7.943 8.150 0.020 0.109 0.449 59 S N -1.256 114.459 115.700 0.026 0.000 2.368 59 S HA -0.342 4.146 4.470 0.031 0.000 0.225 59 S C 2.092 176.703 174.600 0.018 0.000 1.030 59 S CA 3.288 61.503 58.200 0.025 0.000 0.999 59 S CB -0.239 62.975 63.200 0.023 0.000 0.844 59 S HN -0.270 7.864 8.310 0.024 0.191 0.459 60 Q N 0.659 120.467 119.800 0.013 0.000 2.245 60 Q HA -0.180 4.166 4.340 0.010 0.000 0.201 60 Q C 1.710 177.716 176.000 0.011 0.000 0.955 60 Q CA 2.459 58.268 55.803 0.010 0.000 0.870 60 Q CB 0.198 28.939 28.738 0.005 0.000 0.945 60 Q HN -0.394 7.785 8.270 0.011 0.098 0.461 61 L N -4.007 117.223 121.223 0.012 0.000 2.156 61 L HA -0.196 4.151 4.340 0.011 0.000 0.208 61 L C 1.783 178.664 176.870 0.018 0.000 1.095 61 L CA 2.475 57.323 54.840 0.013 0.000 0.770 61 L CB 0.306 42.371 42.059 0.010 0.000 0.914 61 L HN -0.280 7.831 8.230 0.012 0.127 0.439 62 R N -5.766 114.746 120.500 0.021 0.000 2.308 62 R HA 0.028 4.383 4.340 0.026 0.000 0.202 62 R C 0.666 176.979 176.300 0.023 0.000 0.898 62 R CA 0.726 56.841 56.100 0.024 0.000 1.046 62 R CB 0.052 30.368 30.300 0.027 0.000 1.026 62 R HN -0.156 8.025 8.270 0.020 0.102 0.512 63 A N 0.233 123.065 122.820 0.019 0.000 3.282 63 A HA 0.146 4.477 4.320 0.018 0.000 0.287 63 A C -1.824 175.769 177.584 0.014 0.000 1.366 63 A CA -0.496 51.551 52.037 0.017 0.000 1.069 63 A CB -1.439 17.571 19.000 0.015 0.000 1.109 63 A HN -0.140 7.785 8.150 0.018 0.235 0.638 64 N N -1.636 117.074 118.700 0.016 0.000 2.458 64 N HA -0.035 4.712 4.740 0.011 0.000 0.329 64 N C -1.267 174.254 175.510 0.017 0.000 0.778 64 N CA 1.235 54.293 53.050 0.014 0.000 0.837 64 N CB 1.164 39.658 38.487 0.012 0.000 2.427 64 N HN -0.351 7.973 8.380 0.019 0.068 1.134 65 I N 0.178 120.763 120.570 0.024 0.000 3.709 65 I HA 0.394 4.581 4.170 0.027 0.000 0.274 65 I C -0.683 175.460 176.117 0.043 0.000 1.240 65 I CA -2.060 59.260 61.300 0.033 0.000 1.076 65 I CB 0.966 38.991 38.000 0.041 0.000 1.389 65 I HN -0.479 7.746 8.210 0.024 0.000 0.529 66 S N -2.372 113.370 115.700 0.070 0.000 2.762 66 S HA 0.145 4.657 4.470 0.070 0.000 0.217 66 S C -2.118 172.589 174.600 0.179 0.000 0.752 66 S CA 0.254 58.505 58.200 0.085 0.000 1.029 66 S CB 0.847 64.079 63.200 0.054 0.000 1.502 66 S HN 0.056 8.419 8.310 0.087 0.000 0.510 67 H N 1.331 120.405 119.070 0.006 0.000 4.158 67 H HA 0.223 4.783 4.556 0.006 0.000 0.401 67 H C -0.524 174.808 175.328 0.006 0.000 1.523 67 H CA -1.014 55.038 56.048 0.006 0.000 1.010 67 H CB 1.557 31.322 29.762 0.005 0.000 1.283 67 H HN -0.804 7.631 8.280 0.159 -0.060 0.771 68 K N -0.596 119.730 120.400 -0.123 0.000 2.071 68 K HA -0.467 3.761 4.320 -0.153 0.000 0.217 68 K C 1.849 178.438 176.600 -0.018 0.000 1.054 68 K CA 4.249 60.477 56.287 -0.099 0.000 0.937 68 K CB -0.221 32.247 32.500 -0.053 0.000 0.719 68 K HN 0.308 8.418 8.250 -0.233 0.000 0.454 69 D N -3.439 116.977 120.400 0.026 0.000 2.078 69 D HA -0.304 4.343 4.640 0.012 0.000 0.193 69 D C 1.462 177.775 176.300 0.023 0.000 0.990 69 D CA 3.747 57.762 54.000 0.024 0.000 0.827 69 D CB -0.322 40.499 40.800 0.035 0.000 0.975 69 D HN 0.043 8.449 8.370 0.057 -0.002 0.451 70 M N -0.823 118.801 119.600 0.040 0.000 2.085 70 M HA -0.228 4.269 4.480 0.029 0.000 0.258 70 M C 2.769 179.083 176.300 0.023 0.000 1.089 70 M CA 3.080 58.401 55.300 0.036 0.000 1.123 70 M CB -0.732 31.899 32.600 0.051 0.000 1.284 70 M HN -0.382 8.000 8.290 0.062 -0.054 0.421 71 Q N -1.512 118.301 119.800 0.021 0.000 2.224 71 Q HA -0.374 3.973 4.340 0.011 0.000 0.213 71 Q C 1.779 177.772 176.000 -0.011 0.000 0.998 71 Q CA 3.136 58.938 55.803 -0.003 0.000 0.895 71 Q CB -0.140 28.573 28.738 -0.043 0.000 0.926 71 Q HN 0.002 8.320 8.270 0.043 -0.022 0.417 72 L N -3.017 118.195 121.223 -0.017 0.000 2.924 72 L HA 0.086 4.422 4.340 -0.007 0.000 0.172 72 L C 2.817 179.686 176.870 -0.002 0.000 1.292 72 L CA 1.519 56.352 54.840 -0.013 0.000 0.870 72 L CB 0.448 42.491 42.059 -0.027 0.000 1.305 72 L HN -0.476 7.622 8.230 -0.019 0.121 0.535 73 G N -2.301 106.497 108.800 -0.003 0.000 2.562 73 G HA2 -0.395 3.672 3.960 -0.005 0.000 0.223 73 G HA3 -0.395 3.576 3.960 0.002 -0.010 0.223 73 G C -0.379 174.525 174.900 0.006 0.000 1.102 73 G CA 1.570 46.670 45.100 0.000 0.000 0.742 73 G HN -0.096 8.190 8.290 -0.007 0.000 0.587 74 R N 0.000 120.507 120.500 0.012 0.000 0.000 74 R HA 0.000 4.464 4.340 0.022 -0.111 0.000 74 R CA 0.000 56.111 56.100 0.019 0.000 0.000 74 R CB 0.000 30.313 30.300 0.022 0.000 0.000 74 R HN 0.000 8.066 8.270 0.012 0.211 0.000