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_U DATA FIRST_RESID 160 DATA SEQUENCE LEGEVNKIKS ALLSTNKAVV SLSNGVSVLT SKVLDLKNYI DKQLLPIVNK 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 160 L HA 0.000 nan 4.340 nan 0.000 0.249 160 L C 0.000 176.870 176.870 -0.000 0.000 1.165 160 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 160 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 161 E N 0.922 121.122 120.200 -0.000 0.000 2.201 161 E HA 0.091 4.441 4.350 0.000 0.000 0.193 161 E C 1.867 178.467 176.600 -0.000 0.000 0.957 161 E CA 1.574 57.974 56.400 -0.000 0.000 0.858 161 E CB 0.198 29.898 29.700 -0.000 0.000 0.816 161 E HN 0.260 nan 8.360 nan 0.000 0.475 162 G N 0.419 109.219 108.800 -0.000 0.000 2.404 162 G HA2 -0.214 3.746 3.960 0.000 0.000 0.214 162 G HA3 -0.214 3.746 3.960 0.000 0.000 0.214 162 G C 1.305 176.205 174.900 -0.000 0.000 1.189 162 G CA 0.778 45.878 45.100 -0.000 0.000 0.789 162 G HN 0.247 nan 8.290 nan 0.000 0.533 163 E N 0.401 120.601 120.200 -0.000 0.000 2.058 163 E HA -0.108 4.242 4.350 0.000 0.000 0.194 163 E C 2.645 179.245 176.600 -0.000 0.000 0.997 163 E CA 0.932 57.332 56.400 -0.000 0.000 0.801 163 E CB -0.692 29.008 29.700 -0.000 0.000 0.746 163 E HN 0.227 nan 8.360 nan 0.000 0.450 164 V N 1.792 121.706 119.914 -0.000 0.000 2.469 164 V HA -0.278 3.842 4.120 0.000 0.000 0.251 164 V C 2.051 178.145 176.094 -0.000 0.000 1.064 164 V CA 1.679 63.978 62.300 -0.000 0.000 1.066 164 V CB -0.520 31.303 31.823 -0.000 0.000 0.667 164 V HN 0.350 nan 8.190 nan 0.000 0.461 165 N N 0.038 118.738 118.700 -0.000 0.000 2.188 165 N HA -0.138 4.602 4.740 0.000 0.000 0.184 165 N C 1.882 177.392 175.510 -0.000 0.000 1.018 165 N CA 1.040 54.090 53.050 -0.000 0.000 0.858 165 N CB -0.036 38.450 38.487 -0.000 0.000 0.989 165 N HN 0.401 nan 8.380 nan 0.000 0.426 166 K N 1.072 121.472 120.400 -0.000 0.000 2.057 166 K HA -0.002 4.318 4.320 0.000 0.000 0.206 166 K C 2.149 178.749 176.600 -0.000 0.000 1.050 166 K CA 0.482 56.768 56.287 -0.000 0.000 0.935 166 K CB -0.384 32.116 32.500 -0.000 0.000 0.715 166 K HN 0.299 nan 8.250 nan 0.000 0.439 167 I N 1.111 121.681 120.570 -0.000 0.000 2.315 167 I HA -0.260 3.910 4.170 0.000 0.000 0.248 167 I C 2.613 178.730 176.117 -0.000 0.000 1.117 167 I CA 1.071 62.371 61.300 -0.000 0.000 1.404 167 I CB -0.185 37.815 38.000 -0.000 0.000 1.071 167 I HN 0.180 nan 8.210 nan 0.000 0.419 168 K N 0.913 121.313 120.400 -0.000 0.000 2.026 168 K HA -0.151 4.169 4.320 0.000 0.000 0.208 168 K C 2.226 178.826 176.600 -0.000 0.000 1.048 168 K CA 1.771 58.058 56.287 -0.000 0.000 0.929 168 K CB 0.024 32.524 32.500 -0.000 0.000 0.713 168 K HN 0.117 nan 8.250 nan 0.000 0.439 169 S N 0.410 116.110 115.700 -0.000 0.000 2.402 169 S HA -0.098 4.372 4.470 0.000 0.000 0.229 169 S C 1.922 176.522 174.600 -0.000 0.000 1.021 169 S CA 1.028 59.228 58.200 -0.000 0.000 0.974 169 S CB -0.134 63.066 63.200 -0.000 0.000 0.800 169 S HN 0.513 nan 8.310 nan 0.000 0.484 170 A N 1.297 124.117 122.820 -0.000 0.000 1.897 170 A HA 0.120 4.440 4.320 0.000 0.000 0.215 170 A C 2.069 179.653 177.584 -0.000 0.000 1.181 170 A CA 0.791 52.828 52.037 -0.000 0.000 0.620 170 A CB -0.643 18.356 19.000 -0.000 0.000 0.821 170 A HN 0.441 nan 8.150 nan 0.000 0.443 171 L N -0.383 120.840 121.223 -0.000 0.000 2.046 171 L HA -0.144 4.196 4.340 0.000 0.000 0.208 171 L C 2.440 179.310 176.870 -0.000 0.000 1.077 171 L CA 1.260 56.100 54.840 -0.000 0.000 0.747 171 L CB -0.306 41.753 42.059 -0.000 0.000 0.896 171 L HN 0.414 nan 8.230 nan 0.000 0.432 172 L N -1.169 120.054 121.223 -0.000 0.000 2.127 172 L HA -0.238 4.102 4.340 0.000 0.000 0.211 172 L C 2.517 179.387 176.870 -0.000 0.000 1.089 172 L CA 1.065 55.905 54.840 -0.000 0.000 0.757 172 L CB -0.339 41.720 42.059 -0.000 0.000 0.899 172 L HN 0.210 nan 8.230 nan 0.000 0.434 173 S N -1.400 114.300 115.700 -0.000 0.000 2.406 173 S HA -0.101 4.369 4.470 0.000 0.000 0.224 173 S C 1.976 176.576 174.600 -0.000 0.000 1.030 173 S CA 1.253 59.452 58.200 -0.000 0.000 0.958 173 S CB 0.035 63.235 63.200 -0.000 0.000 0.811 173 S HN 0.406 nan 8.310 nan 0.000 0.489 174 T N 2.960 117.514 114.554 -0.000 0.000 2.746 174 T HA -0.066 4.285 4.350 0.000 0.000 0.267 174 T C 1.697 176.397 174.700 -0.000 0.000 1.039 174 T CA 1.170 63.270 62.100 -0.000 0.000 1.142 174 T CB -0.402 68.466 68.868 -0.000 0.000 0.866 174 T HN 0.273 nan 8.240 nan 0.000 0.444 175 N N 1.257 119.956 118.700 -0.000 0.000 2.058 175 N HA -0.040 4.700 4.740 0.000 0.000 0.191 175 N C 1.827 177.337 175.510 -0.000 0.000 1.037 175 N CA 1.097 54.147 53.050 -0.000 0.000 0.848 175 N CB -0.233 38.254 38.487 -0.000 0.000 1.021 175 N HN 0.426 nan 8.380 nan 0.000 0.422 176 K N 0.582 120.982 120.400 -0.000 0.000 2.152 176 K HA -0.031 4.289 4.320 0.000 0.000 0.206 176 K C 1.962 178.562 176.600 -0.000 0.000 1.048 176 K CA 1.190 57.477 56.287 -0.000 0.000 0.933 176 K CB -0.132 32.368 32.500 -0.000 0.000 0.721 176 K HN 0.165 nan 8.250 nan 0.000 0.447 177 A N 0.899 123.719 122.820 -0.000 0.000 1.930 177 A HA -0.103 4.217 4.320 0.000 0.000 0.217 177 A C 2.342 179.925 177.584 -0.000 0.000 1.175 177 A CA 1.260 53.296 52.037 -0.000 0.000 0.627 177 A CB -0.457 18.543 19.000 -0.000 0.000 0.815 177 A HN 0.070 nan 8.150 nan 0.000 0.443 178 V N -0.464 119.449 119.914 -0.000 0.000 2.379 178 V HA -0.191 3.929 4.120 0.000 0.000 0.245 178 V C 2.546 178.640 176.094 -0.000 0.000 1.044 178 V CA 1.794 64.094 62.300 -0.000 0.000 1.036 178 V CB -0.660 31.163 31.823 -0.000 0.000 0.664 178 V HN 0.357 nan 8.190 nan 0.000 0.453 179 V N 0.097 120.010 119.914 -0.000 0.000 2.392 179 V HA -0.248 3.872 4.120 0.000 0.000 0.249 179 V C 2.519 178.612 176.094 -0.000 0.000 1.059 179 V CA 2.377 64.677 62.300 -0.000 0.000 1.051 179 V CB -0.635 31.188 31.823 -0.000 0.000 0.658 179 V HN 0.568 nan 8.190 nan 0.000 0.455 180 S N -0.244 115.455 115.700 -0.000 0.000 2.371 180 S HA -0.086 4.384 4.470 0.000 0.000 0.224 180 S C 1.827 176.426 174.600 -0.001 0.000 1.029 180 S CA 1.190 59.390 58.200 -0.001 0.000 0.978 180 S CB -0.287 62.913 63.200 -0.001 0.000 0.833 180 S HN 0.429 nan 8.310 nan 0.000 0.466 181 L N 1.932 123.154 121.223 -0.001 0.000 2.056 181 L HA -0.003 4.337 4.340 0.000 0.000 0.207 181 L C 2.209 179.079 176.870 -0.000 0.000 1.078 181 L CA 1.582 56.422 54.840 -0.001 0.000 0.749 181 L CB -1.006 41.052 42.059 -0.000 0.000 0.901 181 L HN 0.135 nan 8.230 nan 0.000 0.433 182 S N 0.147 115.847 115.700 -0.000 0.000 2.359 182 S HA -0.189 4.281 4.470 0.000 0.000 0.224 182 S C 1.772 176.372 174.600 -0.000 0.000 1.035 182 S CA 1.518 59.718 58.200 0.000 0.000 1.018 182 S CB -0.564 62.636 63.200 0.000 0.000 0.876 182 S HN 0.542 nan 8.310 nan 0.000 0.448 183 N N 1.224 119.924 118.700 -0.000 0.000 2.205 183 N HA -0.070 4.670 4.740 0.000 0.000 0.186 183 N C 1.848 177.357 175.510 -0.001 0.000 1.015 183 N CA 1.222 54.272 53.050 -0.000 0.000 0.862 183 N CB -0.822 37.665 38.487 -0.001 0.000 0.986 183 N HN 0.493 nan 8.380 nan 0.000 0.429 184 G N 0.755 109.554 108.800 -0.001 0.000 2.433 184 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 184 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 184 G C 1.708 176.607 174.900 -0.001 0.000 1.186 184 G CA 0.779 45.878 45.100 -0.001 0.000 0.779 184 G HN 0.197 nan 8.290 nan 0.000 0.543 185 V N 1.098 121.012 119.914 -0.001 0.000 2.490 185 V HA -0.186 3.934 4.120 0.000 0.000 0.250 185 V C 3.110 179.204 176.094 0.000 0.000 1.061 185 V CA 2.114 64.413 62.300 -0.000 0.000 1.064 185 V CB -0.489 31.334 31.823 0.000 0.000 0.670 185 V HN 0.343 nan 8.190 nan 0.000 0.461 186 S N -0.046 115.654 115.700 0.000 0.000 2.353 186 S HA -0.179 4.291 4.470 0.000 0.000 0.222 186 S C 2.032 176.632 174.600 0.001 0.000 1.035 186 S CA 1.661 59.862 58.200 0.001 0.000 1.025 186 S CB -0.255 62.946 63.200 0.001 0.000 0.902 186 S HN 0.404 nan 8.310 nan 0.000 0.440 187 V N 1.766 121.680 119.914 -0.000 0.000 2.343 187 V HA -0.127 3.993 4.120 0.000 0.000 0.247 187 V C 2.241 178.334 176.094 -0.001 0.000 1.051 187 V CA 1.449 63.748 62.300 -0.001 0.000 1.036 187 V CB -0.648 31.173 31.823 -0.002 0.000 0.654 187 V HN 0.346 nan 8.190 nan 0.000 0.451 188 L N 0.098 121.320 121.223 -0.001 0.000 2.046 188 L HA -0.149 4.191 4.340 0.000 0.000 0.208 188 L C 2.468 179.338 176.870 0.000 0.000 1.077 188 L CA 2.453 57.292 54.840 -0.001 0.000 0.747 188 L CB -1.020 41.039 42.059 -0.001 0.000 0.896 188 L HN 0.347 nan 8.230 nan 0.000 0.432 189 T N -0.824 113.731 114.554 0.002 0.000 2.684 189 T HA -0.189 4.161 4.350 0.000 0.000 0.267 189 T C 2.052 176.755 174.700 0.005 0.000 1.036 189 T CA 1.749 63.851 62.100 0.003 0.000 1.148 189 T CB -0.530 68.340 68.868 0.003 0.000 0.863 189 T HN 0.681 nan 8.240 nan 0.000 0.436 190 S N 1.474 117.177 115.700 0.004 0.000 2.399 190 S HA -0.106 4.364 4.470 0.000 0.000 0.231 190 S C 1.970 176.574 174.600 0.006 0.000 1.022 190 S CA 0.740 58.944 58.200 0.005 0.000 0.983 190 S CB -0.261 62.942 63.200 0.004 0.000 0.803 190 S HN 0.217 nan 8.310 nan 0.000 0.480 191 K N 1.200 121.601 120.400 0.002 0.000 2.103 191 K HA 0.172 4.492 4.320 0.000 0.000 0.204 191 K C 2.224 178.826 176.600 0.004 0.000 1.052 191 K CA 1.003 57.289 56.287 -0.001 0.000 0.945 191 K CB -1.151 31.345 32.500 -0.007 0.000 0.722 191 K HN 0.400 nan 8.250 nan 0.000 0.443 192 V N 1.702 121.619 119.914 0.006 0.000 2.490 192 V HA -0.200 3.920 4.120 0.000 0.000 0.250 192 V C 2.293 178.398 176.094 0.017 0.000 1.061 192 V CA 1.103 63.409 62.300 0.010 0.000 1.064 192 V CB -0.440 31.388 31.823 0.008 0.000 0.670 192 V HN 0.131 nan 8.190 nan 0.000 0.461 193 L N 0.351 121.584 121.223 0.017 0.000 2.072 193 L HA -0.101 4.239 4.340 0.000 0.000 0.205 193 L C 2.089 178.979 176.870 0.033 0.000 1.079 193 L CA 1.936 56.789 54.840 0.022 0.000 0.752 193 L CB -0.870 41.199 42.059 0.017 0.000 0.906 193 L HN 0.279 nan 8.230 nan 0.000 0.436 194 D N -0.334 120.085 120.400 0.031 0.000 2.123 194 D HA -0.213 4.427 4.640 0.000 0.000 0.196 194 D C 2.356 178.702 176.300 0.076 0.000 0.992 194 D CA 1.555 55.583 54.000 0.047 0.000 0.833 194 D CB -0.219 40.594 40.800 0.023 0.000 0.954 194 D HN 0.365 nan 8.370 nan 0.000 0.455 195 L N 0.743 121.998 121.223 0.053 0.000 2.017 195 L HA -0.167 4.173 4.340 0.000 0.000 0.208 195 L C 2.555 179.488 176.870 0.105 0.000 1.073 195 L CA 1.106 55.991 54.840 0.074 0.000 0.745 195 L CB -0.430 41.651 42.059 0.037 0.000 0.894 195 L HN 0.016 nan 8.230 nan 0.000 0.432 196 K N 0.495 120.934 120.400 0.066 0.000 2.057 196 K HA -0.200 4.120 4.320 0.000 0.000 0.207 196 K C 1.703 178.337 176.600 0.057 0.000 1.049 196 K CA 1.653 57.972 56.287 0.053 0.000 0.931 196 K CB -0.214 32.306 32.500 0.033 0.000 0.714 196 K HN 0.325 nan 8.250 nan 0.000 0.440 197 N N 0.165 118.904 118.700 0.065 0.000 2.244 197 N HA -0.157 4.583 4.740 0.000 0.000 0.183 197 N C 1.727 177.275 175.510 0.063 0.000 1.016 197 N CA 0.842 53.923 53.050 0.052 0.000 0.866 197 N CB -0.472 38.046 38.487 0.052 0.000 0.980 197 N HN 0.266 nan 8.380 nan 0.000 0.430 198 Y N 1.835 122.135 120.300 -0.000 0.000 2.114 198 Y HA -0.057 4.493 4.550 -0.000 0.000 0.284 198 Y C 2.227 178.127 175.900 -0.000 0.000 1.143 198 Y CA 1.319 59.419 58.100 -0.000 0.000 1.135 198 Y CB -0.396 38.064 38.460 -0.000 0.000 0.980 198 Y HN -0.058 nan 8.280 nan 0.000 0.499 199 I N -0.053 120.555 120.570 0.064 0.000 2.163 199 I HA -0.325 3.845 4.170 0.000 0.000 0.243 199 I C 2.424 178.501 176.117 -0.066 0.000 1.085 199 I CA 1.884 63.180 61.300 -0.006 0.000 1.347 199 I CB -0.544 37.487 38.000 0.052 0.000 1.044 199 I HN 0.340 nan 8.210 nan 0.000 0.408 200 D N 1.463 121.840 120.400 -0.039 0.000 2.077 200 D HA -0.186 4.454 4.640 0.000 0.000 0.196 200 D C 1.989 178.247 176.300 -0.069 0.000 0.986 200 D CA 1.599 55.574 54.000 -0.042 0.000 0.829 200 D CB 0.107 40.896 40.800 -0.018 0.000 0.983 200 D HN 0.287 nan 8.370 nan 0.000 0.453 201 K N -0.583 119.768 120.400 -0.082 0.000 2.361 201 K HA 0.043 4.363 4.320 0.000 0.000 0.196 201 K C 2.206 178.719 176.600 -0.145 0.000 1.039 201 K CA 0.362 56.596 56.287 -0.089 0.000 1.001 201 K CB 0.503 32.970 32.500 -0.055 0.000 0.795 201 K HN 0.193 nan 8.250 nan 0.000 0.495 202 Q N 0.053 119.693 119.800 -0.267 0.000 2.525 202 Q HA 0.069 4.409 4.340 0.000 0.000 0.203 202 Q C 2.086 177.891 176.000 -0.326 0.000 0.947 202 Q CA 0.295 55.877 55.803 -0.368 0.000 0.881 202 Q CB -0.273 28.013 28.738 -0.755 0.000 1.049 202 Q HN 0.103 nan 8.270 nan 0.000 0.600 203 L N 1.554 122.542 121.223 -0.392 0.000 1.976 203 L HA -0.103 4.237 4.340 0.000 0.000 0.209 203 L C 2.304 179.107 176.870 -0.111 0.000 1.071 203 L CA 1.528 56.241 54.840 -0.212 0.000 0.746 203 L CB -0.872 41.097 42.059 -0.150 0.000 0.890 203 L HN 0.148 nan 8.230 nan 0.000 0.432 204 L N -0.508 120.659 121.223 -0.094 0.000 2.013 204 L HA -0.212 4.128 4.340 0.000 0.000 0.212 204 L C -0.067 176.773 176.870 -0.051 0.000 1.073 204 L CA 1.550 56.356 54.840 -0.057 0.000 0.753 204 L CB -2.110 39.922 42.059 -0.045 0.000 0.890 204 L HN 0.247 nan 8.230 nan 0.000 0.432 205 P HA -0.212 nan 4.420 nan 0.000 0.218 205 P C 1.628 178.904 177.300 -0.041 0.000 1.146 205 P CA 1.614 64.684 63.100 -0.049 0.000 0.820 205 P CB -0.070 31.595 31.700 -0.058 0.000 0.778 206 I N -5.679 114.863 120.570 -0.046 0.000 2.927 206 I HA -0.006 4.164 4.170 0.000 0.000 0.268 206 I C 1.624 177.727 176.117 -0.023 0.000 1.153 206 I CA 0.473 61.753 61.300 -0.033 0.000 1.459 206 I CB -0.796 37.183 38.000 -0.034 0.000 1.149 206 I HN -0.330 nan 8.210 nan 0.000 0.443 207 V N 2.845 122.744 119.914 -0.025 0.000 2.982 207 V HA -0.146 3.974 4.120 0.000 0.000 0.265 207 V C 0.388 176.474 176.094 -0.013 0.000 1.122 207 V CA 1.347 63.637 62.300 -0.016 0.000 1.143 207 V CB -1.571 30.243 31.823 -0.015 0.000 0.726 207 V HN 0.546 nan 8.190 nan 0.000 0.507 208 N N 1.513 120.203 118.700 -0.016 0.000 3.112 208 N HA 0.412 5.152 4.740 0.000 0.000 0.270 208 N C -0.290 175.213 175.510 -0.012 0.000 1.385 208 N CA -0.015 53.028 53.050 -0.013 0.000 0.986 208 N CB 1.172 39.651 38.487 -0.014 0.000 1.261 208 N HN 0.499 nan 8.380 nan 0.000 0.495 209 K N 0.000 120.394 120.400 -0.009 0.000 0.000 209 K HA 0.000 4.320 4.320 0.000 0.000 0.000 209 K CA 0.000 56.282 56.287 -0.008 0.000 0.000 209 K CB 0.000 32.495 32.500 -0.009 0.000 0.000 209 K HN 0.000 nan 8.250 nan 0.000 0.000