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 1jkq_1_C DATA FIRST_RESID 140 DATA SEQUENCE RPRAINKHEQ EQISRLLEKG HPRQQLAIIF GIGVSTLYRY FPASSI 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 140 R HA 0.000 nan 4.340 nan 0.000 0.208 140 R C 0.000 176.318 176.300 0.030 0.000 0.893 140 R CA 0.000 56.114 56.100 0.023 0.000 0.921 140 R CB 0.000 30.315 30.300 0.025 0.000 0.687 141 P HA 0.136 nan 4.420 nan 0.000 0.267 141 P C -0.600 176.732 177.300 0.053 0.000 1.209 141 P CA -0.173 62.949 63.100 0.037 0.000 0.763 141 P CB 0.627 32.345 31.700 0.029 0.000 0.816 142 R N 1.513 122.057 120.500 0.073 0.000 2.767 142 R HA -0.001 4.337 4.340 -0.003 0.000 0.264 142 R C 1.588 177.940 176.300 0.087 0.000 0.987 142 R CA 0.444 56.618 56.100 0.124 0.000 1.114 142 R CB 0.057 30.461 30.300 0.174 0.000 0.976 142 R HN 0.660 nan 8.270 nan 0.000 0.437 143 A N 2.885 125.747 122.820 0.071 0.000 1.969 143 A HA -0.038 4.280 4.320 -0.003 0.000 0.218 143 A C 0.919 178.471 177.584 -0.055 0.000 1.169 143 A CA 1.114 53.138 52.037 -0.023 0.000 0.635 143 A CB -0.212 18.734 19.000 -0.091 0.000 0.810 143 A HN 0.565 nan 8.150 nan 0.000 0.445 144 I N -1.638 118.881 120.570 -0.085 0.000 2.586 144 I HA 0.330 4.498 4.170 -0.003 0.000 0.288 144 I C -1.084 175.060 176.117 0.045 0.000 1.147 144 I CA -1.627 59.653 61.300 -0.033 0.000 1.047 144 I CB 0.134 38.073 38.000 -0.101 0.000 1.244 144 I HN 0.284 nan 8.210 nan 0.000 0.429 145 N N 4.726 123.469 118.700 0.071 0.000 2.265 145 N HA 0.084 4.823 4.740 -0.003 0.000 0.231 145 N C 1.104 176.689 175.510 0.125 0.000 1.266 145 N CA 0.789 53.894 53.050 0.091 0.000 0.862 145 N CB 0.328 38.859 38.487 0.073 0.000 1.100 145 N HN 0.828 nan 8.380 nan 0.000 0.439 146 K N 0.268 120.740 120.400 0.121 0.000 2.015 146 K HA -0.289 4.030 4.320 -0.003 0.000 0.216 146 K C 1.989 178.685 176.600 0.160 0.000 1.052 146 K CA 2.280 58.639 56.287 0.120 0.000 0.937 146 K CB -1.982 30.570 32.500 0.086 0.000 0.719 146 K HN 0.856 nan 8.250 nan 0.000 0.446 147 H N 1.375 120.478 119.070 0.056 0.000 2.260 147 H HA -0.197 4.360 4.556 0.002 0.000 0.288 147 H C 2.025 177.399 175.328 0.076 0.000 1.094 147 H CA 2.682 58.765 56.048 0.059 0.000 1.197 147 H CB -0.493 29.300 29.762 0.052 0.000 1.346 147 H HN 0.731 nan 8.280 nan 0.000 0.486 148 E N 0.290 120.786 120.200 0.493 0.000 2.169 148 E HA -0.265 4.084 4.350 -0.003 0.000 0.202 148 E C 2.549 179.258 176.600 0.182 0.000 1.016 148 E CA 1.476 58.097 56.400 0.369 0.000 0.817 148 E CB -0.128 29.720 29.700 0.246 0.000 0.736 148 E HN 0.680 nan 8.360 nan 0.000 0.462 149 Q N -0.055 119.849 119.800 0.172 0.000 2.002 149 Q HA -0.230 4.108 4.340 -0.003 0.000 0.204 149 Q C 2.604 178.716 176.000 0.187 0.000 0.988 149 Q CA 1.972 57.918 55.803 0.239 0.000 0.843 149 Q CB -0.392 28.452 28.738 0.177 0.000 0.908 149 Q HN 0.470 nan 8.270 nan 0.000 0.420 150 E N 1.517 121.767 120.200 0.085 0.000 2.114 150 E HA -0.333 4.016 4.350 -0.003 0.000 0.199 150 E C 1.644 178.231 176.600 -0.021 0.000 1.008 150 E CA 1.927 58.330 56.400 0.004 0.000 0.810 150 E CB -0.830 nan 29.700 nan 0.000 0.739 150 E HN 0.531 nan 8.360 nan 0.000 0.456 151 Q N -0.717 119.075 119.800 -0.013 0.000 1.990 151 Q HA -0.070 4.268 4.340 -0.003 0.000 0.200 151 Q C 2.493 178.468 176.000 -0.041 0.000 0.980 151 Q CA 1.623 57.438 55.803 0.019 0.000 0.832 151 Q CB -0.197 28.656 28.738 0.192 0.000 0.897 151 Q HN 0.690 nan 8.270 nan 0.000 0.427 152 I N 0.143 120.642 120.570 -0.118 0.000 2.252 152 I HA -0.242 3.927 4.170 -0.003 0.000 0.245 152 I C 2.630 178.508 176.117 -0.398 0.000 1.102 152 I CA 0.923 62.009 61.300 -0.356 0.000 1.385 152 I CB -0.440 37.192 38.000 -0.612 0.000 1.064 152 I HN 0.233 nan 8.210 nan 0.000 0.414 153 S N 0.834 116.409 115.700 -0.208 0.000 2.380 153 S HA -0.306 4.163 4.470 -0.003 0.000 0.229 153 S C 2.480 177.001 174.600 -0.130 0.000 1.043 153 S CA 2.142 60.268 58.200 -0.124 0.000 1.038 153 S CB -0.316 62.998 63.200 0.190 0.000 0.872 153 S HN 0.484 nan 8.310 nan 0.000 0.456 154 R N 1.531 121.979 120.500 -0.088 0.000 2.155 154 R HA 0.101 4.440 4.340 -0.003 0.000 0.215 154 R C 2.438 178.690 176.300 -0.080 0.000 1.123 154 R CA 1.774 57.838 56.100 -0.060 0.000 0.882 154 R CB -1.882 28.393 30.300 -0.042 0.000 0.789 154 R HN 0.567 nan 8.270 nan 0.000 0.452 155 L N 0.432 121.584 121.223 -0.117 0.000 2.143 155 L HA -0.372 3.966 4.340 -0.003 0.000 0.231 155 L C 2.937 179.805 176.870 -0.002 0.000 1.106 155 L CA 2.313 57.068 54.840 -0.141 0.000 0.827 155 L CB -1.202 40.586 42.059 -0.451 0.000 0.915 155 L HN 0.398 nan 8.230 nan 0.000 0.448 156 L N -0.431 120.698 121.223 -0.157 0.000 2.043 156 L HA -0.224 4.114 4.340 -0.003 0.000 0.212 156 L C 2.581 179.413 176.870 -0.063 0.000 1.075 156 L CA 1.500 56.249 54.840 -0.153 0.000 0.752 156 L CB -0.439 41.411 42.059 -0.348 0.000 0.891 156 L HN 0.370 nan 8.230 nan 0.000 0.432 157 E N -1.070 119.099 120.200 -0.051 0.000 2.482 157 E HA -0.109 4.240 4.350 -0.003 0.000 0.196 157 E C 1.664 178.269 176.600 0.009 0.000 1.047 157 E CA 0.310 56.700 56.400 -0.015 0.000 0.869 157 E CB 0.203 29.898 29.700 -0.010 0.000 0.836 157 E HN 0.203 nan 8.360 nan 0.000 0.520 158 K N -0.563 119.861 120.400 0.039 0.000 2.358 158 K HA 0.233 4.552 4.320 -0.003 0.000 0.197 158 K C 0.827 177.438 176.600 0.019 0.000 1.025 158 K CA 0.522 56.837 56.287 0.047 0.000 1.104 158 K CB 1.166 33.723 32.500 0.095 0.000 0.855 158 K HN 0.441 nan 8.250 nan 0.000 0.531 159 G N -0.254 108.561 108.800 0.025 0.000 2.169 159 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.173 159 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.173 159 G C -0.614 174.273 174.900 -0.022 0.000 2.429 159 G CA -0.315 44.761 45.100 -0.041 0.000 1.467 159 G HN 0.496 nan 8.290 nan 0.000 0.454 160 H N 3.625 122.669 119.070 -0.043 0.000 3.072 160 H HA 0.058 4.613 4.556 -0.001 0.000 0.286 160 H C -2.012 173.279 175.328 -0.062 0.000 0.900 160 H CA 1.429 57.450 56.048 -0.045 0.000 1.334 160 H CB -0.085 29.648 29.762 -0.048 0.000 1.150 160 H HN 0.512 nan 8.280 nan 0.000 0.597 161 P HA 0.091 nan 4.420 nan 0.000 0.286 161 P C 0.162 177.449 177.300 -0.023 0.000 1.269 161 P CA -0.538 62.568 63.100 0.010 0.000 0.787 161 P CB 1.098 32.807 31.700 0.016 0.000 0.920 162 R N 1.901 122.348 120.500 -0.088 0.000 2.438 162 R HA -0.147 4.191 4.340 -0.003 0.000 0.227 162 R C 1.422 177.667 176.300 -0.092 0.000 1.153 162 R CA 1.182 57.175 56.100 -0.177 0.000 1.059 162 R CB -0.072 30.008 30.300 -0.367 0.000 0.831 162 R HN 0.649 nan 8.270 nan 0.000 0.487 163 Q N -1.013 118.775 119.800 -0.021 0.000 2.387 163 Q HA -0.030 4.308 4.340 -0.003 0.000 0.212 163 Q C 2.505 178.522 176.000 0.028 0.000 0.925 163 Q CA 0.851 56.662 55.803 0.013 0.000 0.901 163 Q CB 0.111 28.868 28.738 0.032 0.000 1.020 163 Q HN 0.433 nan 8.270 nan 0.000 0.545 164 Q N 1.496 121.319 119.800 0.039 0.000 2.020 164 Q HA -0.108 4.231 4.340 -0.003 0.000 0.202 164 Q C 2.035 178.089 176.000 0.089 0.000 0.982 164 Q CA 1.440 57.279 55.803 0.060 0.000 0.838 164 Q CB -1.141 nan 28.738 nan 0.000 0.899 164 Q HN 0.358 nan 8.270 nan 0.000 0.423 165 L N 0.214 121.490 121.223 0.087 0.000 1.978 165 L HA -0.266 4.073 4.340 -0.003 0.000 0.218 165 L C 3.059 180.037 176.870 0.180 0.000 1.075 165 L CA 1.489 56.421 54.840 0.153 0.000 0.767 165 L CB -0.832 41.178 42.059 -0.082 0.000 0.890 165 L HN 0.578 nan 8.230 nan 0.000 0.434 166 A N 0.314 123.158 122.820 0.039 0.000 1.869 166 A HA -0.269 4.049 4.320 -0.003 0.000 0.218 166 A C 2.155 179.791 177.584 0.087 0.000 1.203 166 A CA 2.309 54.369 52.037 0.038 0.000 0.638 166 A CB -0.928 18.078 19.000 0.011 0.000 0.831 166 A HN 0.388 nan 8.150 nan 0.000 0.450 167 I N -0.387 120.226 120.570 0.072 0.000 2.058 167 I HA -0.307 3.861 4.170 -0.003 0.000 0.235 167 I C 2.392 178.545 176.117 0.059 0.000 1.053 167 I CA 1.906 63.240 61.300 0.056 0.000 1.313 167 I CB -0.603 37.422 38.000 0.041 0.000 1.039 167 I HN 0.366 nan 8.210 nan 0.000 0.396 168 I N 0.263 120.870 120.570 0.062 0.000 2.091 168 I HA -0.355 3.814 4.170 -0.003 0.000 0.240 168 I C 2.232 178.303 176.117 -0.075 0.000 1.046 168 I CA 1.886 63.174 61.300 -0.019 0.000 1.306 168 I CB -0.677 37.302 38.000 -0.035 0.000 1.018 168 I HN 0.084 nan 8.210 nan 0.000 0.404 169 F N 1.323 121.247 119.950 -0.043 0.000 2.722 169 F HA 0.119 4.644 4.527 -0.005 0.000 0.298 169 F C 1.847 177.624 175.800 -0.039 0.000 1.175 169 F CA 0.802 58.775 58.000 -0.045 0.000 1.462 169 F CB -0.943 38.023 39.000 -0.058 0.000 1.111 169 F HN 0.266 nan 8.300 nan 0.000 0.592 170 G N 1.891 110.755 108.800 0.107 0.000 2.273 170 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.280 170 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.280 170 G C 0.066 175.003 174.900 0.062 0.000 1.047 170 G CA 0.492 45.628 45.100 0.060 0.000 0.869 170 G HN 0.590 nan 8.290 nan 0.000 0.502 171 I N -2.781 117.830 120.570 0.069 0.000 2.619 171 I HA 0.798 4.967 4.170 -0.003 0.000 0.292 171 I C 0.569 176.701 176.117 0.026 0.000 1.100 171 I CA -0.921 60.398 61.300 0.032 0.000 1.043 171 I CB 1.870 39.868 38.000 -0.004 0.000 1.239 171 I HN 0.278 nan 8.210 nan 0.000 0.420 172 G N 4.102 112.920 108.800 0.030 0.000 2.414 172 G HA2 0.265 4.223 3.960 -0.003 0.000 0.236 172 G HA3 0.265 4.223 3.960 -0.003 0.000 0.236 172 G C 0.876 175.805 174.900 0.050 0.000 1.293 172 G CA -0.255 44.870 45.100 0.043 0.000 0.869 172 G HN 0.688 nan 8.290 nan 0.000 0.556 173 V N 2.423 122.377 119.914 0.066 0.000 2.324 173 V HA -0.281 3.838 4.120 -0.003 0.000 0.250 173 V C 3.037 179.235 176.094 0.173 0.000 1.060 173 V CA 2.624 64.977 62.300 0.088 0.000 1.042 173 V CB -0.980 30.929 31.823 0.143 0.000 0.650 173 V HN 0.823 nan 8.190 nan 0.000 0.450 174 S N 0.002 115.816 115.700 0.191 0.000 2.370 174 S HA -0.270 4.199 4.470 -0.003 0.000 0.226 174 S C 1.974 176.696 174.600 0.203 0.000 1.033 174 S CA 1.989 60.322 58.200 0.221 0.000 1.011 174 S CB -0.961 62.319 63.200 0.134 0.000 0.852 174 S HN 0.656 nan 8.310 nan 0.000 0.457 175 T N 3.228 117.867 114.554 0.140 0.000 2.665 175 T HA -0.029 4.320 4.350 -0.003 0.000 0.268 175 T C 1.741 176.549 174.700 0.180 0.000 1.035 175 T CA 1.393 63.581 62.100 0.146 0.000 1.151 175 T CB -0.612 68.290 68.868 0.058 0.000 0.862 175 T HN 0.266 nan 8.240 nan 0.000 0.438 176 L N -0.593 120.687 121.223 0.094 0.000 1.994 176 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 176 L C 2.427 179.402 176.870 0.174 0.000 1.071 176 L CA 1.670 56.568 54.840 0.097 0.000 0.745 176 L CB -0.705 41.291 42.059 -0.105 0.000 0.892 176 L HN 0.271 nan 8.230 nan 0.000 0.431 177 Y N -0.253 120.140 120.300 0.155 0.000 2.384 177 Y HA -0.242 4.307 4.550 -0.002 0.000 0.289 177 Y C 2.757 178.740 175.900 0.139 0.000 1.152 177 Y CA 1.157 59.340 58.100 0.138 0.000 1.258 177 Y CB -0.426 38.084 38.460 0.083 0.000 0.979 177 Y HN 0.085 nan 8.280 nan 0.000 0.549 178 R N -1.329 119.339 120.500 0.280 0.000 2.055 178 R HA -0.151 4.187 4.340 -0.003 0.000 0.228 178 R C 1.896 178.260 176.300 0.106 0.000 1.143 178 R CA 1.514 57.722 56.100 0.179 0.000 0.945 178 R CB -0.553 29.854 30.300 0.178 0.000 0.841 178 R HN 0.252 nan 8.270 nan 0.000 0.429 179 Y N -0.372 119.881 120.300 -0.079 0.000 2.128 179 Y HA -0.163 4.385 4.550 -0.004 0.000 0.284 179 Y C 0.524 176.127 175.900 -0.496 0.000 1.154 179 Y CA 1.311 59.183 58.100 -0.381 0.000 1.149 179 Y CB 0.020 38.117 38.460 -0.606 0.000 0.976 179 Y HN -0.037 nan 8.280 nan 0.000 0.505 180 F N 0.126 120.152 119.950 0.126 0.000 2.451 180 F HA 0.432 4.956 4.527 -0.004 0.000 0.367 180 F C -2.534 173.302 175.800 0.060 0.000 1.100 180 F CA -3.455 54.576 58.000 0.052 0.000 1.171 180 F CB 0.281 39.281 39.000 -0.000 0.000 1.405 180 F HN -0.246 nan 8.300 nan 0.000 0.482 181 P HA 0.025 nan 4.420 nan 0.000 0.268 181 P C 0.709 178.133 177.300 0.206 0.000 1.208 181 P CA 0.352 63.577 63.100 0.209 0.000 0.777 181 P CB 1.038 32.811 31.700 0.122 0.000 0.875 182 A N 2.535 125.500 122.820 0.241 0.000 1.883 182 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 182 A C 1.466 179.120 177.584 0.116 0.000 1.186 182 A CA 2.090 54.242 52.037 0.192 0.000 0.624 182 A CB -1.630 17.488 19.000 0.197 0.000 0.822 182 A HN 0.611 nan 8.150 nan 0.000 0.444 183 S N 0.376 116.132 115.700 0.095 0.000 3.870 183 S HA 0.318 4.786 4.470 -0.003 0.000 0.198 183 S C 0.271 174.909 174.600 0.063 0.000 1.336 183 S CA 0.394 58.632 58.200 0.064 0.000 1.049 183 S CB -0.956 62.272 63.200 0.046 0.000 1.412 183 S HN 1.143 nan 8.310 nan 0.000 0.448 184 S N 0.138 115.882 115.700 0.073 0.000 2.690 184 S HA 0.397 4.866 4.470 -0.003 0.000 0.227 184 S C -0.371 174.276 174.600 0.078 0.000 0.750 184 S CA -0.719 57.525 58.200 0.072 0.000 1.015 184 S CB -0.500 62.751 63.200 0.085 0.000 1.556 184 S HN 0.420 nan 8.310 nan 0.000 0.487 185 I N 0.000 120.606 120.570 0.059 0.000 2.984 185 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 185 I CA 0.000 61.328 61.300 0.046 0.000 1.566 185 I CB 0.000 38.023 38.000 0.038 0.000 1.214 185 I HN 0.000 nan 8.210 nan 0.000 0.494