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 1g2c_1_O DATA FIRST_RESID 158 DATA SEQUENCE LHLEGEVNKI KSALLSTNKA VVSLSNGVSV LTSKVLDLKN YIDKQLLPIV 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 158 L HA 0.000 nan 4.340 nan 0.000 0.249 158 L C 0.000 176.942 176.870 0.121 0.000 1.165 158 L CA 0.000 54.890 54.840 0.084 0.000 0.813 158 L CB 0.000 42.096 42.059 0.062 0.000 0.961 159 H N 0.695 119.765 119.070 -0.000 0.000 2.529 159 H HA 0.067 4.622 4.556 -0.000 0.000 0.277 159 H C 1.723 177.051 175.328 -0.000 0.000 0.999 159 H CA 1.583 57.631 56.048 -0.000 0.000 1.256 159 H CB -0.002 29.760 29.762 -0.000 0.000 1.402 159 H HN 0.386 nan 8.280 nan 0.000 0.566 160 L N 1.357 122.584 121.223 0.005 0.000 2.156 160 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 160 L C 1.968 178.781 176.870 -0.096 0.000 1.095 160 L CA 1.411 56.166 54.840 -0.141 0.000 0.770 160 L CB -0.353 41.728 42.059 0.038 0.000 0.914 160 L HN 0.051 nan 8.230 nan 0.000 0.439 161 E N -0.385 119.796 120.200 -0.031 0.000 2.110 161 E HA -0.099 4.250 4.350 -0.000 0.000 0.193 161 E C 2.139 178.713 176.600 -0.044 0.000 0.988 161 E CA 1.218 57.603 56.400 -0.024 0.000 0.804 161 E CB -0.731 28.969 29.700 -0.001 0.000 0.745 161 E HN 0.545 nan 8.360 nan 0.000 0.458 162 G N 0.578 109.343 108.800 -0.059 0.000 2.430 162 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 162 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 162 G C 1.293 176.134 174.900 -0.097 0.000 1.146 162 G CA 0.232 45.296 45.100 -0.061 0.000 0.793 162 G HN 0.082 nan 8.290 nan 0.000 0.537 163 E N 0.772 120.869 120.200 -0.173 0.000 2.038 163 E HA -0.119 4.230 4.350 -0.000 0.000 0.195 163 E C 2.835 179.377 176.600 -0.097 0.000 1.000 163 E CA 0.989 57.283 56.400 -0.176 0.000 0.803 163 E CB -0.841 28.704 29.700 -0.258 0.000 0.750 163 E HN 0.286 nan 8.360 nan 0.000 0.448 164 V N 2.654 122.520 119.914 -0.080 0.000 2.407 164 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 164 V C 1.991 178.063 176.094 -0.037 0.000 1.055 164 V CA 1.617 63.888 62.300 -0.048 0.000 1.049 164 V CB -0.519 31.282 31.823 -0.037 0.000 0.662 164 V HN 0.214 nan 8.190 nan 0.000 0.455 165 N N 0.199 118.876 118.700 -0.037 0.000 2.216 165 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 165 N C 1.830 177.325 175.510 -0.025 0.000 1.017 165 N CA 1.094 54.128 53.050 -0.026 0.000 0.861 165 N CB -0.176 38.298 38.487 -0.022 0.000 0.986 165 N HN 0.532 nan 8.380 nan 0.000 0.428 166 K N 0.739 121.120 120.400 -0.033 0.000 2.097 166 K HA 0.044 4.364 4.320 -0.000 0.000 0.205 166 K C 2.055 178.641 176.600 -0.024 0.000 1.050 166 K CA 0.644 56.914 56.287 -0.027 0.000 0.938 166 K CB 0.008 32.488 32.500 -0.033 0.000 0.718 166 K HN 0.157 nan 8.250 nan 0.000 0.442 167 I N 1.378 121.931 120.570 -0.028 0.000 2.315 167 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 167 I C 2.580 178.686 176.117 -0.017 0.000 1.117 167 I CA 1.104 62.391 61.300 -0.023 0.000 1.404 167 I CB -0.168 37.817 38.000 -0.025 0.000 1.071 167 I HN 0.170 nan 8.210 nan 0.000 0.419 168 K N 1.153 121.542 120.400 -0.018 0.000 2.026 168 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 168 K C 2.321 178.914 176.600 -0.011 0.000 1.048 168 K CA 2.058 58.337 56.287 -0.014 0.000 0.929 168 K CB -0.097 32.395 32.500 -0.013 0.000 0.713 168 K HN 0.342 nan 8.250 nan 0.000 0.439 169 S N 0.038 115.731 115.700 -0.012 0.000 2.402 169 S HA -0.058 4.412 4.470 -0.000 0.000 0.229 169 S C 2.150 176.745 174.600 -0.009 0.000 1.021 169 S CA 0.816 59.011 58.200 -0.010 0.000 0.974 169 S CB -0.232 62.962 63.200 -0.010 0.000 0.800 169 S HN 0.406 nan 8.310 nan 0.000 0.484 170 A N 1.846 124.660 122.820 -0.010 0.000 1.898 170 A HA 0.202 4.522 4.320 -0.000 0.000 0.216 170 A C 2.287 179.866 177.584 -0.008 0.000 1.181 170 A CA 1.195 53.227 52.037 -0.009 0.000 0.620 170 A CB -0.834 18.160 19.000 -0.010 0.000 0.819 170 A HN 0.543 nan 8.150 nan 0.000 0.442 171 L N -0.452 120.766 121.223 -0.008 0.000 2.017 171 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 171 L C 2.495 179.362 176.870 -0.006 0.000 1.073 171 L CA 1.381 56.217 54.840 -0.007 0.000 0.745 171 L CB -0.328 41.726 42.059 -0.007 0.000 0.894 171 L HN 0.422 nan 8.230 nan 0.000 0.432 172 L N -1.115 120.105 121.223 -0.006 0.000 2.079 172 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 172 L C 2.729 179.596 176.870 -0.005 0.000 1.081 172 L CA 1.482 56.319 54.840 -0.005 0.000 0.752 172 L CB -0.545 41.511 42.059 -0.005 0.000 0.896 172 L HN 0.239 nan 8.230 nan 0.000 0.433 173 S N -1.279 114.418 115.700 -0.005 0.000 2.406 173 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 173 S C 1.961 176.559 174.600 -0.004 0.000 1.020 173 S CA 1.625 59.822 58.200 -0.004 0.000 0.965 173 S CB -0.080 63.117 63.200 -0.005 0.000 0.798 173 S HN 0.412 nan 8.310 nan 0.000 0.488 174 T N 2.277 116.828 114.554 -0.004 0.000 2.857 174 T HA 0.013 4.363 4.350 -0.000 0.000 0.266 174 T C 1.689 176.387 174.700 -0.003 0.000 1.048 174 T CA 1.019 63.117 62.100 -0.004 0.000 1.139 174 T CB -0.364 68.501 68.868 -0.004 0.000 0.874 174 T HN 0.357 nan 8.240 nan 0.000 0.455 175 N N 1.241 119.939 118.700 -0.003 0.000 2.188 175 N HA -0.006 4.734 4.740 -0.000 0.000 0.184 175 N C 1.806 177.315 175.510 -0.003 0.000 1.018 175 N CA 0.937 53.985 53.050 -0.003 0.000 0.858 175 N CB -0.111 38.374 38.487 -0.003 0.000 0.989 175 N HN 0.412 nan 8.380 nan 0.000 0.426 176 K N 0.450 120.848 120.400 -0.003 0.000 2.148 176 K HA 0.059 4.379 4.320 -0.000 0.000 0.204 176 K C 1.954 178.552 176.600 -0.002 0.000 1.050 176 K CA 0.999 57.284 56.287 -0.003 0.000 0.942 176 K CB -0.054 32.445 32.500 -0.003 0.000 0.724 176 K HN 0.119 nan 8.250 nan 0.000 0.446 177 A N 1.018 123.836 122.820 -0.003 0.000 1.933 177 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 177 A C 2.338 179.921 177.584 -0.002 0.000 1.175 177 A CA 1.273 53.309 52.037 -0.002 0.000 0.628 177 A CB -0.532 18.467 19.000 -0.002 0.000 0.814 177 A HN 0.058 nan 8.150 nan 0.000 0.444 178 V N -0.458 119.455 119.914 -0.002 0.000 2.358 178 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 178 V C 2.570 178.663 176.094 -0.002 0.000 1.047 178 V CA 1.862 64.161 62.300 -0.002 0.000 1.035 178 V CB -0.718 31.104 31.823 -0.002 0.000 0.658 178 V HN 0.363 nan 8.190 nan 0.000 0.452 179 V N 1.169 121.082 119.914 -0.002 0.000 2.287 179 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 179 V C 2.738 178.831 176.094 -0.002 0.000 1.053 179 V CA 2.451 64.750 62.300 -0.002 0.000 1.027 179 V CB -0.875 30.947 31.823 -0.002 0.000 0.646 179 V HN 0.781 nan 8.190 nan 0.000 0.447 180 S N 0.024 115.723 115.700 -0.002 0.000 2.402 180 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 180 S C 1.923 176.522 174.600 -0.002 0.000 1.021 180 S CA 1.568 59.767 58.200 -0.002 0.000 0.974 180 S CB -0.509 62.690 63.200 -0.002 0.000 0.800 180 S HN 0.402 nan 8.310 nan 0.000 0.484 181 L N 1.968 123.190 121.223 -0.002 0.000 2.109 181 L HA 0.123 4.463 4.340 -0.000 0.000 0.207 181 L C 2.420 179.289 176.870 -0.001 0.000 1.086 181 L CA 1.526 56.365 54.840 -0.002 0.000 0.760 181 L CB -0.981 41.077 42.059 -0.002 0.000 0.910 181 L HN 0.278 nan 8.230 nan 0.000 0.437 182 S N 0.123 115.822 115.700 -0.001 0.000 2.356 182 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 182 S C 1.771 176.370 174.600 -0.001 0.000 1.032 182 S CA 1.415 59.614 58.200 -0.001 0.000 1.005 182 S CB -0.516 62.684 63.200 -0.001 0.000 0.867 182 S HN 0.544 nan 8.310 nan 0.000 0.449 183 N N 1.259 119.958 118.700 -0.001 0.000 2.166 183 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 183 N C 1.900 177.409 175.510 -0.001 0.000 1.019 183 N CA 1.281 54.331 53.050 -0.001 0.000 0.856 183 N CB -0.778 37.708 38.487 -0.001 0.000 0.993 183 N HN 0.490 nan 8.380 nan 0.000 0.426 184 G N 0.809 109.608 108.800 -0.002 0.000 2.421 184 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 184 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 184 G C 1.731 176.630 174.900 -0.002 0.000 1.171 184 G CA 0.654 45.753 45.100 -0.002 0.000 0.775 184 G HN 0.189 nan 8.290 nan 0.000 0.543 185 V N 0.745 120.658 119.914 -0.001 0.000 2.490 185 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 185 V C 3.024 179.118 176.094 -0.000 0.000 1.061 185 V CA 2.140 64.439 62.300 -0.001 0.000 1.064 185 V CB -0.206 31.617 31.823 -0.000 0.000 0.670 185 V HN 0.461 nan 8.190 nan 0.000 0.461 186 S N -0.501 115.199 115.700 -0.000 0.000 2.368 186 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 186 S C 1.950 176.550 174.600 0.000 0.000 1.030 186 S CA 1.759 59.959 58.200 0.000 0.000 0.999 186 S CB -0.094 63.106 63.200 0.000 0.000 0.844 186 S HN 0.356 nan 8.310 nan 0.000 0.459 187 V N 1.869 121.783 119.914 -0.001 0.000 2.453 187 V HA -0.069 4.051 4.120 -0.000 0.000 0.247 187 V C 2.353 178.446 176.094 -0.002 0.000 1.048 187 V CA 1.560 63.859 62.300 -0.001 0.000 1.049 187 V CB -0.622 31.200 31.823 -0.002 0.000 0.672 187 V HN 0.476 nan 8.190 nan 0.000 0.457 188 L N 0.141 121.363 121.223 -0.002 0.000 2.046 188 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 188 L C 2.431 179.301 176.870 -0.000 0.000 1.077 188 L CA 2.418 57.257 54.840 -0.002 0.000 0.747 188 L CB -1.026 41.032 42.059 -0.002 0.000 0.896 188 L HN 0.329 nan 8.230 nan 0.000 0.432 189 T N -0.753 113.802 114.554 0.001 0.000 2.720 189 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 189 T C 2.030 176.733 174.700 0.004 0.000 1.037 189 T CA 1.655 63.756 62.100 0.003 0.000 1.144 189 T CB -0.468 68.402 68.868 0.003 0.000 0.864 189 T HN 0.698 nan 8.240 nan 0.000 0.444 190 S N 1.285 116.988 115.700 0.004 0.000 2.402 190 S HA -0.032 4.438 4.470 -0.000 0.000 0.229 190 S C 1.940 176.543 174.600 0.006 0.000 1.021 190 S CA 0.554 58.757 58.200 0.005 0.000 0.974 190 S CB -0.194 63.009 63.200 0.004 0.000 0.800 190 S HN 0.227 nan 8.310 nan 0.000 0.484 191 K N 1.180 121.581 120.400 0.002 0.000 2.155 191 K HA 0.197 4.517 4.320 -0.000 0.000 0.203 191 K C 2.165 178.767 176.600 0.003 0.000 1.052 191 K CA 0.799 57.085 56.287 -0.001 0.000 0.948 191 K CB -0.951 31.544 32.500 -0.007 0.000 0.728 191 K HN 0.376 nan 8.250 nan 0.000 0.448 192 V N 1.540 121.458 119.914 0.005 0.000 2.427 192 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 192 V C 2.296 178.401 176.094 0.017 0.000 1.051 192 V CA 1.066 63.371 62.300 0.010 0.000 1.048 192 V CB -0.378 31.449 31.823 0.008 0.000 0.666 192 V HN 0.121 nan 8.190 nan 0.000 0.456 193 L N 0.404 121.637 121.223 0.017 0.000 2.046 193 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 193 L C 2.071 178.961 176.870 0.033 0.000 1.077 193 L CA 2.007 56.860 54.840 0.022 0.000 0.747 193 L CB -0.907 41.162 42.059 0.017 0.000 0.896 193 L HN 0.303 nan 8.230 nan 0.000 0.432 194 D N -0.460 119.959 120.400 0.032 0.000 2.104 194 D HA -0.220 4.419 4.640 -0.000 0.000 0.194 194 D C 2.350 178.697 176.300 0.079 0.000 0.994 194 D CA 1.624 55.652 54.000 0.048 0.000 0.830 194 D CB -0.302 40.513 40.800 0.025 0.000 0.959 194 D HN 0.348 nan 8.370 nan 0.000 0.452 195 L N 0.655 121.911 121.223 0.055 0.000 2.012 195 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 195 L C 2.513 179.449 176.870 0.111 0.000 1.073 195 L CA 1.169 56.055 54.840 0.077 0.000 0.748 195 L CB -0.474 41.607 42.059 0.037 0.000 0.891 195 L HN 0.021 nan 8.230 nan 0.000 0.431 196 K N 0.422 120.863 120.400 0.069 0.000 2.057 196 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 196 K C 1.683 178.318 176.600 0.058 0.000 1.049 196 K CA 1.628 57.948 56.287 0.055 0.000 0.931 196 K CB -0.228 32.292 32.500 0.034 0.000 0.714 196 K HN 0.326 nan 8.250 nan 0.000 0.440 197 N N 0.038 118.778 118.700 0.067 0.000 2.396 197 N HA -0.136 4.604 4.740 -0.000 0.000 0.180 197 N C 1.619 177.171 175.510 0.070 0.000 1.028 197 N CA 0.657 53.740 53.050 0.054 0.000 0.893 197 N CB -0.291 38.227 38.487 0.052 0.000 0.967 197 N HN 0.275 nan 8.380 nan 0.000 0.440 198 Y N 1.589 121.889 120.300 -0.000 0.000 2.184 198 Y HA 0.041 4.591 4.550 0.000 0.000 0.290 198 Y C 2.164 178.064 175.900 -0.000 0.000 1.129 198 Y CA 1.106 59.206 58.100 -0.000 0.000 1.144 198 Y CB -0.272 38.188 38.460 -0.000 0.000 0.995 198 Y HN -0.089 nan 8.280 nan 0.000 0.513 199 I N 0.017 120.639 120.570 0.085 0.000 2.127 199 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 199 I C 2.406 178.487 176.117 -0.061 0.000 1.075 199 I CA 1.927 63.235 61.300 0.013 0.000 1.334 199 I CB -0.562 37.475 38.000 0.061 0.000 1.040 199 I HN 0.297 nan 8.210 nan 0.000 0.405 200 D N 1.217 121.596 120.400 -0.034 0.000 2.084 200 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 200 D C 1.988 178.245 176.300 -0.071 0.000 0.990 200 D CA 1.541 55.517 54.000 -0.040 0.000 0.826 200 D CB 0.148 40.938 40.800 -0.017 0.000 0.971 200 D HN 0.170 nan 8.370 nan 0.000 0.453 201 K N -0.269 120.075 120.400 -0.093 0.000 2.284 201 K HA 0.067 4.387 4.320 -0.000 0.000 0.198 201 K C 2.176 178.675 176.600 -0.170 0.000 1.048 201 K CA 0.459 56.684 56.287 -0.104 0.000 0.987 201 K CB 0.227 32.686 32.500 -0.069 0.000 0.800 201 K HN 0.309 nan 8.250 nan 0.000 0.486 202 Q N 0.060 119.669 119.800 -0.318 0.000 2.389 202 Q HA 0.082 4.422 4.340 -0.000 0.000 0.201 202 Q C 2.149 177.938 176.000 -0.351 0.000 0.956 202 Q CA 0.260 55.807 55.803 -0.426 0.000 0.871 202 Q CB -0.339 27.855 28.738 -0.907 0.000 0.990 202 Q HN 0.062 nan 8.270 nan 0.000 0.554 203 L N 1.431 122.413 121.223 -0.402 0.000 1.988 203 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 203 L C 2.283 179.090 176.870 -0.105 0.000 1.071 203 L CA 1.510 56.233 54.840 -0.196 0.000 0.744 203 L CB -0.937 41.051 42.059 -0.117 0.000 0.893 203 L HN 0.147 nan 8.230 nan 0.000 0.433 204 L N -0.475 120.694 121.223 -0.091 0.000 2.081 204 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 204 L C -0.051 176.788 176.870 -0.051 0.000 1.080 204 L CA 1.392 56.199 54.840 -0.055 0.000 0.754 204 L CB -1.962 40.070 42.059 -0.045 0.000 0.893 204 L HN 0.277 nan 8.230 nan 0.000 0.433 205 P HA -0.192 nan 4.420 nan 0.000 0.218 205 P C 1.679 178.955 177.300 -0.039 0.000 1.148 205 P CA 1.498 64.568 63.100 -0.050 0.000 0.822 205 P CB 0.012 31.676 31.700 -0.060 0.000 0.784 206 I N -5.613 114.931 120.570 -0.043 0.000 2.927 206 I HA 0.080 4.249 4.170 -0.000 0.000 0.268 206 I C 0.790 176.894 176.117 -0.021 0.000 1.153 206 I CA 0.373 61.656 61.300 -0.029 0.000 1.459 206 I CB -0.415 37.569 38.000 -0.027 0.000 1.149 206 I HN -0.330 nan 8.210 nan 0.000 0.443 207 V N 0.000 119.900 119.914 -0.023 0.000 0.000 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 207 V CA 0.000 62.292 62.300 -0.014 0.000 0.000 207 V CB 0.000 31.817 31.823 -0.009 0.000 0.000 207 V HN 0.000 nan 8.190 nan 0.000 0.000