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_Q DATA FIRST_RESID 160 DATA SEQUENCE LEGEVNKIKS ALLSTNKAVV SLSNGVSVLT SKVLDLKNYI DKQLLPIVN 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 -0.437 119.763 120.200 -0.000 0.000 2.285 161 E HA 0.087 4.438 4.350 0.000 0.000 0.194 161 E C 1.731 178.331 176.600 -0.000 0.000 0.997 161 E CA 0.887 57.287 56.400 -0.000 0.000 0.845 161 E CB 0.056 29.756 29.700 -0.000 0.000 0.782 161 E HN 0.583 nan 8.360 nan 0.000 0.491 162 G N 0.857 109.657 108.800 -0.000 0.000 2.545 162 G HA2 -0.133 3.827 3.960 0.000 0.000 0.212 162 G HA3 -0.133 3.827 3.960 0.000 0.000 0.212 162 G C 1.419 176.319 174.900 -0.000 0.000 1.144 162 G CA -0.085 45.015 45.100 -0.000 0.000 0.813 162 G HN 0.003 nan 8.290 nan 0.000 0.531 163 E N 0.811 121.011 120.200 -0.000 0.000 2.107 163 E HA -0.043 4.307 4.350 0.000 0.000 0.191 163 E C 2.746 179.346 176.600 -0.000 0.000 0.982 163 E CA 0.546 56.946 56.400 -0.000 0.000 0.809 163 E CB -0.313 29.387 29.700 -0.000 0.000 0.756 163 E HN 0.306 nan 8.360 nan 0.000 0.459 164 V N 1.739 121.653 119.914 -0.000 0.000 2.548 164 V HA -0.179 3.942 4.120 0.000 0.000 0.249 164 V C 1.820 177.914 176.094 -0.000 0.000 1.055 164 V CA 1.439 63.739 62.300 -0.000 0.000 1.065 164 V CB -0.639 31.184 31.823 -0.000 0.000 0.681 164 V HN 0.249 nan 8.190 nan 0.000 0.462 165 N N -0.098 118.602 118.700 -0.000 0.000 2.270 165 N HA -0.124 4.616 4.740 0.000 0.000 0.181 165 N C 1.831 177.341 175.510 -0.000 0.000 1.016 165 N CA 0.878 53.928 53.050 -0.000 0.000 0.870 165 N CB -0.040 38.447 38.487 -0.000 0.000 0.979 165 N HN 0.491 nan 8.380 nan 0.000 0.431 166 K N 0.756 121.156 120.400 -0.000 0.000 2.062 166 K HA 0.019 4.339 4.320 0.000 0.000 0.205 166 K C 1.829 178.429 176.600 -0.000 0.000 1.051 166 K CA 0.764 57.051 56.287 -0.000 0.000 0.941 166 K CB 0.025 32.525 32.500 -0.000 0.000 0.719 166 K HN 0.184 nan 8.250 nan 0.000 0.440 167 I N 1.485 122.055 120.570 -0.000 0.000 2.394 167 I HA -0.259 3.911 4.170 0.000 0.000 0.251 167 I C 2.561 178.678 176.117 -0.000 0.000 1.136 167 I CA 1.111 62.410 61.300 -0.000 0.000 1.425 167 I CB -0.164 37.836 38.000 -0.000 0.000 1.079 167 I HN 0.188 nan 8.210 nan 0.000 0.425 168 K N 0.927 121.327 120.400 -0.000 0.000 2.025 168 K HA -0.130 4.190 4.320 0.000 0.000 0.207 168 K C 2.283 178.883 176.600 -0.000 0.000 1.049 168 K CA 1.610 57.897 56.287 -0.000 0.000 0.933 168 K CB 0.045 32.545 32.500 -0.000 0.000 0.714 168 K HN 0.079 nan 8.250 nan 0.000 0.438 169 S N 0.699 116.399 115.700 -0.000 0.000 2.370 169 S HA -0.153 4.317 4.470 0.000 0.000 0.226 169 S C 2.008 176.608 174.600 -0.000 0.000 1.033 169 S CA 1.214 59.414 58.200 -0.000 0.000 1.011 169 S CB -0.307 62.893 63.200 -0.000 0.000 0.852 169 S HN 0.531 nan 8.310 nan 0.000 0.457 170 A N 1.393 124.213 122.820 -0.000 0.000 1.877 170 A HA -0.029 4.291 4.320 0.000 0.000 0.216 170 A C 2.124 179.708 177.584 -0.000 0.000 1.186 170 A CA 1.175 53.212 52.037 -0.000 0.000 0.620 170 A CB -0.785 18.215 19.000 -0.000 0.000 0.822 170 A HN 0.458 nan 8.150 nan 0.000 0.443 171 L N -0.497 120.726 121.223 -0.000 0.000 2.017 171 L HA -0.185 4.155 4.340 0.000 0.000 0.208 171 L C 2.576 179.446 176.870 -0.000 0.000 1.073 171 L CA 1.483 56.323 54.840 -0.000 0.000 0.745 171 L CB -0.364 41.695 42.059 -0.000 0.000 0.894 171 L HN 0.442 nan 8.230 nan 0.000 0.432 172 L N -1.174 120.049 121.223 -0.000 0.000 2.043 172 L HA -0.301 4.039 4.340 0.000 0.000 0.212 172 L C 2.722 179.591 176.870 -0.000 0.000 1.075 172 L CA 1.570 56.410 54.840 -0.000 0.000 0.752 172 L CB -0.588 41.471 42.059 -0.000 0.000 0.891 172 L HN 0.235 nan 8.230 nan 0.000 0.432 173 S N -1.207 114.493 115.700 -0.000 0.000 2.383 173 S HA -0.158 4.312 4.470 0.000 0.000 0.227 173 S C 1.944 176.544 174.600 -0.000 0.000 1.026 173 S CA 1.698 59.898 58.200 -0.000 0.000 0.981 173 S CB -0.104 63.096 63.200 -0.000 0.000 0.818 173 S HN 0.440 nan 8.310 nan 0.000 0.472 174 T N 2.311 116.865 114.554 -0.000 0.000 2.867 174 T HA -0.013 4.338 4.350 0.000 0.000 0.268 174 T C 1.673 176.373 174.700 -0.000 0.000 1.057 174 T CA 1.003 63.102 62.100 -0.000 0.000 1.136 174 T CB -0.340 68.528 68.868 -0.000 0.000 0.874 174 T HN 0.338 nan 8.240 nan 0.000 0.466 175 N N 1.189 119.889 118.700 -0.000 0.000 2.188 175 N HA 0.006 4.746 4.740 0.000 0.000 0.184 175 N C 1.823 177.333 175.510 -0.000 0.000 1.018 175 N CA 0.913 53.963 53.050 -0.000 0.000 0.858 175 N CB -0.119 38.368 38.487 0.000 0.000 0.989 175 N HN 0.410 nan 8.380 nan 0.000 0.426 176 K N 0.588 120.987 120.400 -0.000 0.000 2.147 176 K HA 0.041 4.361 4.320 0.000 0.000 0.205 176 K C 1.961 178.561 176.600 -0.000 0.000 1.049 176 K CA 1.039 57.325 56.287 -0.000 0.000 0.936 176 K CB -0.063 32.437 32.500 -0.000 0.000 0.722 176 K HN 0.118 nan 8.250 nan 0.000 0.446 177 A N 0.981 123.801 122.820 -0.000 0.000 1.933 177 A HA -0.110 4.210 4.320 0.000 0.000 0.218 177 A C 2.308 179.891 177.584 -0.000 0.000 1.175 177 A CA 1.323 53.360 52.037 -0.000 0.000 0.628 177 A CB -0.503 18.496 19.000 -0.000 0.000 0.814 177 A HN 0.071 nan 8.150 nan 0.000 0.444 178 V N -0.543 119.371 119.914 -0.000 0.000 2.548 178 V HA -0.174 3.946 4.120 0.000 0.000 0.249 178 V C 2.489 178.583 176.094 -0.000 0.000 1.055 178 V CA 1.709 64.009 62.300 -0.000 0.000 1.065 178 V CB -0.642 31.181 31.823 0.000 0.000 0.681 178 V HN 0.354 nan 8.190 nan 0.000 0.462 179 V N -0.196 119.718 119.914 -0.000 0.000 2.323 179 V HA -0.202 3.918 4.120 0.000 0.000 0.244 179 V C 2.581 178.675 176.094 -0.000 0.000 1.041 179 V CA 2.236 64.536 62.300 0.000 0.000 1.025 179 V CB -0.549 31.274 31.823 0.000 0.000 0.656 179 V HN 0.544 nan 8.190 nan 0.000 0.451 180 S N 0.087 115.787 115.700 -0.000 0.000 2.370 180 S HA -0.186 4.284 4.470 0.000 0.000 0.226 180 S C 1.857 176.457 174.600 -0.000 0.000 1.033 180 S CA 1.769 59.969 58.200 -0.000 0.000 1.011 180 S CB -0.376 62.823 63.200 -0.001 0.000 0.852 180 S HN 0.431 nan 8.310 nan 0.000 0.457 181 L N 1.353 122.575 121.223 -0.000 0.000 2.109 181 L HA 0.079 4.419 4.340 0.000 0.000 0.207 181 L C 2.179 179.049 176.870 -0.000 0.000 1.086 181 L CA 1.435 56.274 54.840 -0.000 0.000 0.760 181 L CB -0.792 41.267 42.059 -0.000 0.000 0.910 181 L HN 0.111 nan 8.230 nan 0.000 0.437 182 S N 0.154 115.854 115.700 -0.000 0.000 2.368 182 S HA -0.137 4.333 4.470 0.000 0.000 0.225 182 S C 1.706 176.306 174.600 0.000 0.000 1.030 182 S CA 1.358 59.558 58.200 0.000 0.000 0.999 182 S CB -0.454 62.746 63.200 0.000 0.000 0.844 182 S HN 0.566 nan 8.310 nan 0.000 0.459 183 N N 1.390 120.090 118.700 0.000 0.000 2.188 183 N HA -0.043 4.697 4.740 0.000 0.000 0.184 183 N C 1.929 177.439 175.510 -0.000 0.000 1.018 183 N CA 1.188 54.238 53.050 0.000 0.000 0.858 183 N CB -0.913 37.574 38.487 -0.000 0.000 0.989 183 N HN 0.470 nan 8.380 nan 0.000 0.426 184 G N 1.115 109.915 108.800 -0.001 0.000 2.446 184 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 184 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 184 G C 1.688 176.588 174.900 -0.001 0.000 1.168 184 G CA 0.799 45.899 45.100 -0.001 0.000 0.771 184 G HN 0.205 nan 8.290 nan 0.000 0.551 185 V N 0.650 120.564 119.914 -0.000 0.000 2.515 185 V HA -0.152 3.968 4.120 0.000 0.000 0.250 185 V C 2.988 179.082 176.094 0.001 0.000 1.058 185 V CA 2.038 64.338 62.300 0.000 0.000 1.064 185 V CB -0.205 31.619 31.823 0.000 0.000 0.675 185 V HN 0.468 nan 8.190 nan 0.000 0.461 186 S N -0.197 115.503 115.700 0.001 0.000 2.356 186 S HA -0.175 4.295 4.470 0.000 0.000 0.223 186 S C 2.003 176.604 174.600 0.001 0.000 1.032 186 S CA 1.924 60.125 58.200 0.001 0.000 1.005 186 S CB -0.170 63.031 63.200 0.001 0.000 0.867 186 S HN 0.342 nan 8.310 nan 0.000 0.449 187 V N 1.865 121.779 119.914 0.001 0.000 2.343 187 V HA -0.112 4.008 4.120 0.000 0.000 0.247 187 V C 2.406 178.500 176.094 -0.000 0.000 1.051 187 V CA 1.773 64.073 62.300 0.000 0.000 1.036 187 V CB -0.698 31.125 31.823 -0.001 0.000 0.654 187 V HN 0.492 nan 8.190 nan 0.000 0.451 188 L N 0.031 121.254 121.223 -0.001 0.000 2.046 188 L HA -0.159 4.181 4.340 0.000 0.000 0.208 188 L C 2.457 179.328 176.870 0.001 0.000 1.077 188 L CA 2.450 57.289 54.840 -0.001 0.000 0.747 188 L CB -0.912 41.146 42.059 -0.001 0.000 0.896 188 L HN 0.346 nan 8.230 nan 0.000 0.432 189 T N -0.984 113.571 114.554 0.002 0.000 2.746 189 T HA -0.170 4.180 4.350 0.000 0.000 0.267 189 T C 2.010 176.713 174.700 0.005 0.000 1.039 189 T CA 1.605 63.707 62.100 0.004 0.000 1.142 189 T CB -0.451 68.419 68.868 0.004 0.000 0.866 189 T HN 0.681 nan 8.240 nan 0.000 0.444 190 S N 1.073 116.776 115.700 0.005 0.000 2.428 190 S HA 0.007 4.477 4.470 0.000 0.000 0.230 190 S C 1.900 176.505 174.600 0.008 0.000 1.014 190 S CA 0.473 58.677 58.200 0.007 0.000 0.957 190 S CB -0.171 63.033 63.200 0.006 0.000 0.784 190 S HN 0.184 nan 8.310 nan 0.000 0.499 191 K N 1.214 121.616 120.400 0.004 0.000 2.288 191 K HA 0.207 4.527 4.320 0.000 0.000 0.201 191 K C 2.013 178.616 176.600 0.005 0.000 1.048 191 K CA 0.700 56.988 56.287 0.002 0.000 0.956 191 K CB -0.722 31.774 32.500 -0.005 0.000 0.746 191 K HN 0.409 nan 8.250 nan 0.000 0.461 192 V N 1.143 121.061 119.914 0.007 0.000 2.591 192 V HA -0.143 3.977 4.120 0.000 0.000 0.249 192 V C 2.169 178.274 176.094 0.017 0.000 1.053 192 V CA 0.808 63.114 62.300 0.010 0.000 1.068 192 V CB -0.342 31.486 31.823 0.008 0.000 0.689 192 V HN 0.107 nan 8.190 nan 0.000 0.462 193 L N 0.406 121.640 121.223 0.017 0.000 2.109 193 L HA -0.071 4.269 4.340 0.000 0.000 0.207 193 L C 1.934 178.824 176.870 0.033 0.000 1.086 193 L CA 1.943 56.797 54.840 0.022 0.000 0.760 193 L CB -0.740 41.329 42.059 0.017 0.000 0.910 193 L HN 0.239 nan 8.230 nan 0.000 0.437 194 D N -0.326 120.094 120.400 0.033 0.000 2.104 194 D HA -0.213 4.427 4.640 0.000 0.000 0.194 194 D C 2.313 178.659 176.300 0.077 0.000 0.994 194 D CA 1.720 55.750 54.000 0.050 0.000 0.830 194 D CB -0.289 40.530 40.800 0.031 0.000 0.959 194 D HN 0.328 nan 8.370 nan 0.000 0.452 195 L N 0.490 121.744 121.223 0.052 0.000 2.079 195 L HA -0.176 4.164 4.340 0.000 0.000 0.210 195 L C 2.433 179.359 176.870 0.093 0.000 1.081 195 L CA 1.057 55.936 54.840 0.065 0.000 0.752 195 L CB -0.419 41.657 42.059 0.028 0.000 0.896 195 L HN 0.048 nan 8.230 nan 0.000 0.433 196 K N 0.405 120.842 120.400 0.062 0.000 2.097 196 K HA -0.172 4.148 4.320 0.000 0.000 0.205 196 K C 1.658 178.291 176.600 0.056 0.000 1.050 196 K CA 1.490 57.808 56.287 0.051 0.000 0.938 196 K CB -0.148 32.372 32.500 0.032 0.000 0.718 196 K HN 0.328 nan 8.250 nan 0.000 0.442 197 N N 0.122 118.860 118.700 0.064 0.000 2.270 197 N HA -0.140 4.601 4.740 0.000 0.000 0.181 197 N C 1.693 177.235 175.510 0.053 0.000 1.016 197 N CA 0.767 53.846 53.050 0.048 0.000 0.870 197 N CB -0.449 38.065 38.487 0.046 0.000 0.979 197 N HN 0.259 nan 8.380 nan 0.000 0.431 198 Y N 1.534 121.834 120.300 -0.000 0.000 2.274 198 Y HA -0.005 4.545 4.550 -0.000 0.000 0.290 198 Y C 2.101 178.001 175.900 -0.000 0.000 1.145 198 Y CA 1.169 59.269 58.100 -0.000 0.000 1.203 198 Y CB -0.125 38.335 38.460 -0.000 0.000 0.984 198 Y HN -0.029 nan 8.280 nan 0.000 0.533 199 I N -0.506 120.129 120.570 0.109 0.000 2.233 199 I HA -0.248 3.922 4.170 0.000 0.000 0.243 199 I C 2.300 178.398 176.117 -0.032 0.000 1.093 199 I CA 1.580 62.908 61.300 0.048 0.000 1.380 199 I CB -0.424 37.619 38.000 0.071 0.000 1.067 199 I HN 0.233 nan 8.210 nan 0.000 0.413 200 D N 1.244 121.631 120.400 -0.022 0.000 2.077 200 D HA -0.172 4.468 4.640 0.000 0.000 0.196 200 D C 1.998 178.259 176.300 -0.064 0.000 0.986 200 D CA 1.424 55.405 54.000 -0.032 0.000 0.829 200 D CB 0.184 40.976 40.800 -0.014 0.000 0.983 200 D HN 0.063 nan 8.370 nan 0.000 0.453 201 K N -0.031 120.318 120.400 -0.085 0.000 2.243 201 K HA 0.049 4.369 4.320 0.000 0.000 0.201 201 K C 2.114 178.611 176.600 -0.170 0.000 1.051 201 K CA 0.643 56.868 56.287 -0.103 0.000 0.970 201 K CB 0.138 32.592 32.500 -0.077 0.000 0.755 201 K HN 0.323 nan 8.250 nan 0.000 0.465 202 Q N -0.326 119.290 119.800 -0.305 0.000 2.499 202 Q HA 0.116 4.456 4.340 0.000 0.000 0.213 202 Q C 2.108 177.910 176.000 -0.329 0.000 0.929 202 Q CA 0.215 55.763 55.803 -0.425 0.000 0.904 202 Q CB -0.198 27.979 28.738 -0.935 0.000 1.052 202 Q HN 0.070 nan 8.270 nan 0.000 0.589 203 L N 1.178 122.210 121.223 -0.317 0.000 2.023 203 L HA -0.028 4.312 4.340 0.000 0.000 0.205 203 L C 2.235 179.062 176.870 -0.073 0.000 1.073 203 L CA 1.362 56.121 54.840 -0.135 0.000 0.745 203 L CB -0.688 41.348 42.059 -0.038 0.000 0.900 203 L HN 0.116 nan 8.230 nan 0.000 0.435 204 L N -0.547 120.638 121.223 -0.065 0.000 2.079 204 L HA -0.174 4.166 4.340 0.000 0.000 0.210 204 L C -0.140 176.705 176.870 -0.041 0.000 1.081 204 L CA 1.255 56.072 54.840 -0.039 0.000 0.752 204 L CB -1.983 40.057 42.059 -0.032 0.000 0.896 204 L HN 0.258 nan 8.230 nan 0.000 0.433 205 P HA -0.183 nan 4.420 nan 0.000 0.215 205 P C 1.872 179.150 177.300 -0.036 0.000 1.157 205 P CA 1.533 64.606 63.100 -0.045 0.000 0.868 205 P CB 0.108 31.774 31.700 -0.056 0.000 0.788 206 I N -1.503 119.042 120.570 -0.042 0.000 2.163 206 I HA -0.112 4.058 4.170 0.000 0.000 0.240 206 I C 1.152 177.258 176.117 -0.018 0.000 1.081 206 I CA 0.736 62.020 61.300 -0.028 0.000 1.353 206 I CB -0.784 37.200 38.000 -0.028 0.000 1.054 206 I HN -0.213 nan 8.210 nan 0.000 0.407 207 V N 1.377 121.281 119.914 -0.017 0.000 3.566 207 V HA -0.054 4.066 4.120 0.000 0.000 0.301 207 V C 0.660 176.748 176.094 -0.011 0.000 1.105 207 V CA 0.126 62.421 62.300 -0.008 0.000 1.142 207 V CB 0.212 32.032 31.823 -0.004 0.000 1.107 207 V HN 0.746 nan 8.190 nan 0.000 0.481 208 N N 0.000 118.696 118.700 -0.007 0.000 1.763 208 N HA 0.000 4.740 4.740 0.000 0.000 0.220 208 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 208 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 208 N HN 0.000 nan 8.380 nan 0.000 0.667