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 1ec5_1_B DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQLIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.337 176.300 0.062 0.000 2.045 1 D CA 0.000 54.035 54.000 0.058 0.000 0.868 1 D CB 0.000 40.843 40.800 0.072 0.000 0.688 2 Y N 1.098 121.401 120.300 0.006 0.000 2.224 2 Y HA 0.027 4.577 4.550 -0.000 0.000 0.289 2 Y C 1.778 177.684 175.900 0.009 0.000 1.146 2 Y CA 0.862 58.965 58.100 0.005 0.000 1.182 2 Y CB -0.682 37.779 38.460 0.001 0.000 0.983 2 Y HN -0.053 nan 8.280 nan 0.000 0.524 3 L N 0.278 121.001 121.223 -0.834 0.000 2.056 3 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 3 L C 2.846 179.570 176.870 -0.242 0.000 1.078 3 L CA 1.253 55.731 54.840 -0.602 0.000 0.749 3 L CB -0.566 41.070 42.059 -0.704 0.000 0.901 3 L HN 0.115 nan 8.230 nan 0.000 0.433 4 R N -0.105 120.282 120.500 -0.188 0.000 2.115 4 R HA -0.199 4.140 4.340 -0.001 0.000 0.239 4 R C 2.373 178.647 176.300 -0.043 0.000 1.133 4 R CA 1.648 57.700 56.100 -0.081 0.000 0.935 4 R CB -0.312 29.959 30.300 -0.048 0.000 0.853 4 R HN 0.272 nan 8.270 nan 0.000 0.433 5 E N 0.500 120.684 120.200 -0.027 0.000 2.049 5 E HA -0.216 4.133 4.350 -0.001 0.000 0.198 5 E C 2.054 178.656 176.600 0.003 0.000 1.007 5 E CA 1.204 57.606 56.400 0.003 0.000 0.809 5 E CB -0.301 29.418 29.700 0.031 0.000 0.749 5 E HN 0.119 nan 8.360 nan 0.000 0.450 6 L N 0.574 121.790 121.223 -0.012 0.000 1.997 6 L HA -0.227 4.112 4.340 -0.001 0.000 0.216 6 L C 2.581 179.457 176.870 0.010 0.000 1.074 6 L CA 1.367 56.206 54.840 -0.001 0.000 0.763 6 L CB -1.297 40.746 42.059 -0.027 0.000 0.890 6 L HN 0.197 nan 8.230 nan 0.000 0.434 7 L N -0.541 120.678 121.223 -0.006 0.000 1.994 7 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 7 L C 2.494 179.378 176.870 0.022 0.000 1.071 7 L CA 1.853 56.701 54.840 0.014 0.000 0.745 7 L CB -0.619 41.437 42.059 -0.005 0.000 0.892 7 L HN 0.150 nan 8.230 nan 0.000 0.431 8 K N -0.703 119.705 120.400 0.012 0.000 2.074 8 K HA -0.195 4.124 4.320 -0.001 0.000 0.209 8 K C 2.117 178.731 176.600 0.022 0.000 1.048 8 K CA 1.840 58.136 56.287 0.015 0.000 0.926 8 K CB -0.357 32.149 32.500 0.010 0.000 0.713 8 K HN 0.351 nan 8.250 nan 0.000 0.444 9 L N 0.937 122.176 121.223 0.027 0.000 2.017 9 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 9 L C 2.219 179.118 176.870 0.048 0.000 1.073 9 L CA 1.427 56.286 54.840 0.033 0.000 0.745 9 L CB -0.368 41.712 42.059 0.036 0.000 0.894 9 L HN 0.317 nan 8.230 nan 0.000 0.432 10 E N -0.409 119.830 120.200 0.065 0.000 2.208 10 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 10 E C 2.126 178.772 176.600 0.076 0.000 0.988 10 E CA 0.654 57.111 56.400 0.094 0.000 0.828 10 E CB 0.029 29.802 29.700 0.122 0.000 0.763 10 E HN 0.293 nan 8.360 nan 0.000 0.478 11 L N 1.356 122.610 121.223 0.052 0.000 2.141 11 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 11 L C 2.319 179.209 176.870 0.033 0.000 1.094 11 L CA 1.512 56.375 54.840 0.038 0.000 0.763 11 L CB -0.491 41.585 42.059 0.027 0.000 0.908 11 L HN 0.074 nan 8.230 nan 0.000 0.437 12 Q N -1.437 118.380 119.800 0.029 0.000 2.020 12 Q HA -0.166 4.173 4.340 -0.001 0.000 0.198 12 Q C 2.155 178.161 176.000 0.009 0.000 0.974 12 Q CA 1.193 57.005 55.803 0.015 0.000 0.829 12 Q CB -0.203 28.540 28.738 0.009 0.000 0.894 12 Q HN 0.313 nan 8.270 nan 0.000 0.433 13 L N 1.132 122.372 121.223 0.028 0.000 1.994 13 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 13 L C 2.169 179.099 176.870 0.100 0.000 1.071 13 L CA 1.525 56.379 54.840 0.022 0.000 0.745 13 L CB -0.775 41.342 42.059 0.096 0.000 0.892 13 L HN 0.236 nan 8.230 nan 0.000 0.431 14 I N -0.696 119.967 120.570 0.155 0.000 2.361 14 I HA -0.343 3.827 4.170 -0.001 0.000 0.251 14 I C 2.465 178.654 176.117 0.120 0.000 1.133 14 I CA 1.576 62.982 61.300 0.177 0.000 1.413 14 I CB -0.066 37.990 38.000 0.093 0.000 1.073 14 I HN 0.396 nan 8.210 nan 0.000 0.424 15 K N 0.546 120.984 120.400 0.064 0.000 2.062 15 K HA -0.218 4.102 4.320 -0.001 0.000 0.205 15 K C 2.140 178.759 176.600 0.032 0.000 1.051 15 K CA 1.363 57.673 56.287 0.039 0.000 0.941 15 K CB -0.201 32.312 32.500 0.021 0.000 0.719 15 K HN 0.281 nan 8.250 nan 0.000 0.440 16 Q N -0.877 118.920 119.800 -0.004 0.000 2.226 16 Q HA -0.134 4.205 4.340 -0.001 0.000 0.204 16 Q C 1.488 177.454 176.000 -0.056 0.000 0.975 16 Q CA 1.557 57.326 55.803 -0.057 0.000 0.866 16 Q CB -0.058 28.602 28.738 -0.130 0.000 0.915 16 Q HN 0.487 nan 8.270 nan 0.000 0.440 17 Y N -0.785 119.526 120.300 0.018 0.000 2.263 17 Y HA -0.124 4.426 4.550 -0.001 0.000 0.292 17 Y C 2.437 178.339 175.900 0.002 0.000 1.130 17 Y CA 0.782 58.890 58.100 0.013 0.000 1.179 17 Y CB 0.204 38.665 38.460 0.002 0.000 0.998 17 Y HN 0.007 nan 8.280 nan 0.000 0.532 18 R N 0.433 121.028 120.500 0.158 0.000 2.073 18 R HA -0.191 4.149 4.340 -0.001 0.000 0.234 18 R C 2.017 178.329 176.300 0.019 0.000 1.134 18 R CA 1.932 58.071 56.100 0.064 0.000 0.952 18 R CB -0.131 30.191 30.300 0.036 0.000 0.850 18 R HN 0.424 nan 8.270 nan 0.000 0.433 19 E N -0.340 119.874 120.200 0.024 0.000 2.051 19 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 19 E C 1.979 178.593 176.600 0.025 0.000 0.991 19 E CA 1.197 57.594 56.400 -0.006 0.000 0.799 19 E CB -0.133 29.605 29.700 0.062 0.000 0.748 19 E HN 0.393 nan 8.360 nan 0.000 0.449 20 A N 1.168 124.066 122.820 0.130 0.000 1.908 20 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 20 A C 2.182 179.847 177.584 0.134 0.000 1.181 20 A CA 1.168 53.321 52.037 0.194 0.000 0.627 20 A CB -0.704 18.391 19.000 0.159 0.000 0.818 20 A HN 0.165 nan 8.150 nan 0.000 0.445 21 L N -1.089 120.180 121.223 0.078 0.000 2.191 21 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 21 L C 2.514 179.363 176.870 -0.036 0.000 1.103 21 L CA 1.418 56.276 54.840 0.031 0.000 0.769 21 L CB -0.330 41.739 42.059 0.017 0.000 0.908 21 L HN 0.396 nan 8.230 nan 0.000 0.438 22 E N -0.681 119.434 120.200 -0.142 0.000 2.153 22 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 22 E C 1.806 178.231 176.600 -0.291 0.000 0.988 22 E CA 1.546 57.769 56.400 -0.296 0.000 0.811 22 E CB -0.045 29.332 29.700 -0.539 0.000 0.746 22 E HN 0.508 nan 8.360 nan 0.000 0.466 23 Y N -1.747 118.562 120.300 0.014 0.000 2.301 23 Y HA -0.021 4.529 4.550 -0.000 0.000 0.295 23 Y C 1.966 177.873 175.900 0.011 0.000 1.126 23 Y CA 0.594 58.700 58.100 0.011 0.000 1.154 23 Y CB 0.207 38.673 38.460 0.010 0.000 1.075 23 Y HN -0.085 nan 8.280 nan 0.000 0.534 24 V N -1.659 118.356 119.914 0.169 0.000 2.423 24 V HA 0.091 4.210 4.120 -0.001 0.000 0.233 24 V C 0.325 176.455 176.094 0.059 0.000 1.067 24 V CA 0.234 62.596 62.300 0.102 0.000 1.073 24 V CB -0.383 31.499 31.823 0.098 0.000 0.715 24 V HN 0.167 nan 8.190 nan 0.000 0.485 25 K N 0.263 120.692 120.400 0.048 0.000 3.228 25 K HA -0.050 4.269 4.320 -0.001 0.000 0.264 25 K C -0.963 175.650 176.600 0.021 0.000 1.204 25 K CA 0.353 56.654 56.287 0.024 0.000 0.797 25 K CB -2.051 30.456 32.500 0.013 0.000 1.344 25 K HN 0.492 nan 8.250 nan 0.000 0.505 26 L N 1.085 122.325 121.223 0.028 0.000 2.264 26 L HA 0.276 4.615 4.340 -0.001 0.000 0.289 26 L C -0.908 175.964 176.870 0.003 0.000 1.044 26 L CA -2.052 52.801 54.840 0.020 0.000 0.807 26 L CB 0.885 42.964 42.059 0.033 0.000 1.192 26 L HN -0.072 nan 8.230 nan 0.000 0.425 27 P HA -0.129 nan 4.420 nan 0.000 0.225 27 P C 1.476 178.752 177.300 -0.040 0.000 1.148 27 P CA 0.498 63.584 63.100 -0.024 0.000 0.779 27 P CB 0.386 32.073 31.700 -0.020 0.000 0.780 28 V N -0.937 118.957 119.914 -0.033 0.000 2.591 28 V HA -0.118 4.002 4.120 -0.001 0.000 0.249 28 V C 1.955 177.995 176.094 -0.090 0.000 1.053 28 V CA 1.231 63.502 62.300 -0.049 0.000 1.068 28 V CB -0.916 30.895 31.823 -0.021 0.000 0.689 28 V HN -0.057 nan 8.190 nan 0.000 0.462 29 L N 0.566 121.752 121.223 -0.062 0.000 2.141 29 L HA 0.081 4.420 4.340 -0.001 0.000 0.209 29 L C 2.519 179.267 176.870 -0.204 0.000 1.094 29 L CA 2.207 56.990 54.840 -0.095 0.000 0.763 29 L CB -0.955 41.139 42.059 0.058 0.000 0.908 29 L HN 0.379 nan 8.230 nan 0.000 0.437 30 A N -1.397 121.349 122.820 -0.124 0.000 1.898 30 A HA -0.155 4.165 4.320 -0.001 0.000 0.214 30 A C 2.381 179.872 177.584 -0.155 0.000 1.183 30 A CA 1.238 53.205 52.037 -0.118 0.000 0.622 30 A CB -0.335 18.623 19.000 -0.070 0.000 0.824 30 A HN 0.304 nan 8.150 nan 0.000 0.444 31 K N -0.082 120.232 120.400 -0.143 0.000 1.978 31 K HA -0.151 4.169 4.320 -0.001 0.000 0.214 31 K C 1.815 178.293 176.600 -0.204 0.000 1.049 31 K CA 1.937 58.138 56.287 -0.143 0.000 0.939 31 K CB -0.439 31.996 32.500 -0.107 0.000 0.721 31 K HN 0.478 nan 8.250 nan 0.000 0.441 32 I N 1.540 121.949 120.570 -0.269 0.000 2.185 32 I HA -0.365 3.804 4.170 -0.001 0.000 0.246 32 I C 2.360 178.232 176.117 -0.408 0.000 1.088 32 I CA 1.214 62.297 61.300 -0.362 0.000 1.347 32 I CB -0.341 37.319 38.000 -0.566 0.000 1.041 32 I HN 0.264 nan 8.210 nan 0.000 0.415 33 L N 0.234 121.201 121.223 -0.426 0.000 2.013 33 L HA -0.268 4.071 4.340 -0.001 0.000 0.212 33 L C 2.719 179.461 176.870 -0.214 0.000 1.073 33 L CA 1.643 56.319 54.840 -0.274 0.000 0.753 33 L CB -0.582 41.370 42.059 -0.178 0.000 0.890 33 L HN 0.341 nan 8.230 nan 0.000 0.432 34 E N 0.020 120.094 120.200 -0.211 0.000 2.048 34 E HA -0.279 4.070 4.350 -0.001 0.000 0.202 34 E C 1.768 178.194 176.600 -0.290 0.000 1.021 34 E CA 1.926 58.201 56.400 -0.208 0.000 0.825 34 E CB -0.152 29.441 29.700 -0.179 0.000 0.756 34 E HN 0.511 nan 8.360 nan 0.000 0.454 35 D N 0.365 120.563 120.400 -0.336 0.000 2.133 35 D HA -0.179 4.460 4.640 -0.001 0.000 0.195 35 D C 1.866 177.678 176.300 -0.813 0.000 0.997 35 D CA 0.977 54.655 54.000 -0.537 0.000 0.840 35 D CB -0.246 40.316 40.800 -0.397 0.000 0.947 35 D HN 0.190 nan 8.370 nan 0.000 0.452 36 E N 1.103 121.039 120.200 -0.440 0.000 2.023 36 E HA -0.183 4.167 4.350 -0.001 0.000 0.196 36 E C 2.121 178.604 176.600 -0.194 0.000 1.003 36 E CA 0.771 57.041 56.400 -0.216 0.000 0.809 36 E CB -0.514 29.169 29.700 -0.027 0.000 0.755 36 E HN 0.475 nan 8.360 nan 0.000 0.449 37 E N 0.939 121.029 120.200 -0.183 0.000 2.048 37 E HA -0.257 4.093 4.350 -0.001 0.000 0.202 37 E C 2.139 178.614 176.600 -0.208 0.000 1.021 37 E CA 1.841 58.150 56.400 -0.152 0.000 0.825 37 E CB -0.176 29.438 29.700 -0.144 0.000 0.756 37 E HN 0.133 nan 8.360 nan 0.000 0.454 38 K N 0.092 120.281 120.400 -0.351 0.000 2.089 38 K HA -0.272 4.047 4.320 -0.001 0.000 0.210 38 K C 1.891 178.249 176.600 -0.404 0.000 1.048 38 K CA 2.071 58.055 56.287 -0.504 0.000 0.926 38 K CB -0.212 31.854 32.500 -0.724 0.000 0.714 38 K HN 0.370 nan 8.250 nan 0.000 0.448 39 H N -0.259 118.702 119.070 -0.181 0.000 2.321 39 H HA -0.106 4.450 4.556 -0.001 0.000 0.300 39 H C 2.281 177.667 175.328 0.095 0.000 1.087 39 H CA 1.402 57.477 56.048 0.046 0.000 1.319 39 H CB -0.060 29.752 29.762 0.084 0.000 1.379 39 H HN 0.120 nan 8.280 nan 0.000 0.501 40 I N 1.003 121.661 120.570 0.146 0.000 2.091 40 I HA -0.297 3.872 4.170 -0.001 0.000 0.239 40 I C 2.452 178.624 176.117 0.091 0.000 1.061 40 I CA 1.504 62.861 61.300 0.094 0.000 1.317 40 I CB -0.182 37.843 38.000 0.043 0.000 1.031 40 I HN 0.267 nan 8.210 nan 0.000 0.401 41 E N -0.123 120.103 120.200 0.044 0.000 2.055 41 E HA -0.296 4.054 4.350 -0.001 0.000 0.209 41 E C 1.958 178.668 176.600 0.183 0.000 1.036 41 E CA 2.295 58.726 56.400 0.053 0.000 0.849 41 E CB -0.262 29.410 29.700 -0.046 0.000 0.767 41 E HN 0.407 nan 8.360 nan 0.000 0.461 42 W N 0.247 121.571 121.300 0.040 0.000 2.341 42 W HA -0.124 4.535 4.660 -0.001 0.000 0.283 42 W C 1.975 178.506 176.519 0.021 0.000 1.215 42 W CA 0.875 58.245 57.345 0.041 0.000 1.211 42 W CB -0.650 28.856 29.460 0.077 0.000 1.131 42 W HN 0.219 nan 8.180 nan 0.000 0.552 43 L N -1.126 120.244 121.223 0.245 0.000 2.168 43 L HA -0.081 4.259 4.340 -0.001 0.000 0.203 43 L C 2.304 179.212 176.870 0.063 0.000 1.078 43 L CA 1.070 55.976 54.840 0.110 0.000 0.780 43 L CB -0.743 41.362 42.059 0.076 0.000 0.939 43 L HN -0.197 nan 8.230 nan 0.000 0.451 44 E N -0.256 119.991 120.200 0.078 0.000 2.130 44 E HA -0.225 4.125 4.350 -0.001 0.000 0.196 44 E C 1.864 178.494 176.600 0.049 0.000 0.998 44 E CA 1.975 58.405 56.400 0.050 0.000 0.806 44 E CB 0.099 29.829 29.700 0.049 0.000 0.738 44 E HN 0.371 nan 8.360 nan 0.000 0.459 45 T N 0.611 115.212 114.554 0.077 0.000 2.595 45 T HA -0.191 4.159 4.350 -0.001 0.000 0.264 45 T C 1.827 176.542 174.700 0.025 0.000 1.058 45 T CA 1.849 63.984 62.100 0.059 0.000 1.166 45 T CB -0.408 68.507 68.868 0.078 0.000 0.863 45 T HN 0.185 nan 8.240 nan 0.000 0.415 46 I N 0.752 121.328 120.570 0.010 0.000 2.315 46 I HA -0.147 4.022 4.170 -0.001 0.000 0.251 46 I C 1.416 177.520 176.117 -0.022 0.000 1.125 46 I CA 0.708 61.998 61.300 -0.016 0.000 1.392 46 I CB -0.698 37.277 38.000 -0.041 0.000 1.065 46 I HN 0.127 nan 8.210 nan 0.000 0.424 47 L N 0.133 121.345 121.223 -0.019 0.000 2.718 47 L HA 0.350 4.689 4.340 -0.001 0.000 0.147 47 L C 1.639 178.506 176.870 -0.004 0.000 1.748 47 L CA 0.567 55.394 54.840 -0.022 0.000 2.748 47 L CB -1.778 40.265 42.059 -0.028 0.000 2.984 47 L HN 0.220 nan 8.230 nan 0.000 0.700 48 G N 0.000 108.800 108.800 -0.000 0.000 5.446 48 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 48 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 48 G CA 0.000 45.103 45.100 0.005 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925